Post on 20-Sep-2020
Investigation of crystallographic structure, in vitro cytotoxicity and DNA interaction of two La(III) and Ce(IV) complexes containing dipicolinic acid and 4-dimethylaminopyridine Hadi Adibi a, Sara Abdolmaleki a, *, Nahid Shahabadi b,c, Aynaz Golabi d, Mohammad Mahdavi b, Saba
Zendehcheshm b, Mohammad Ghadermazi d,*, Mohabbat Ansari e, Hadi Amiri Rudbari f, Giuseppe
Bruno g, Andya Nemati h
aPharmaceutical Sciences Research Center, Faculty of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah, IranbDepartment of Inorganic Chemistry, Faculty of Chemistry, Razi University, Kermanshah, IrancMedical Biology Research Center (MBRC) Kermanshah University of Medical Sciences, Kermanshah, IrandDepartment of Chemistry, Faculty of Science, University of Kurdistan, Sanandaj, Iran
eNano Drug Delivery Research Center, Kermanshah University of Medical Sciences, Kermanshah, IranfDepartment of Chemistry, University of Isfahan, Isfahan, IrangDepartment of Chemical Sciences, University of Messina, Messina, Italy hIran Compiling Encyclopedia Foundation, Saadat Abad, Tehran, Iran
I) Crystal data and structural refinement for compound (L)
S1. Atomic coordinates, for (L)
Atom X/a Y/b Z/c
N1 0.50000( 0) 0.50000( 0) 0.73615( 56)
O2 0.43803( 0) 0.39521( 0) 0.81506( 0)
O1 0.48873( 0) 0.42257( 0) 0.54787( 0)
N3 0.24740( 0) 0.43687( 0) 0.45107( 0)
C2 0.48563( 0) 0.46421( 0) 0.83826( 0)
N2 0.29364( 0) 0.56540( 0) 0.46350( 0)
H2 0.30307( 0) 0.59223( 0) 0.46886( 0)
C5 0.26267( 0) 0.47894( 0) 0.45175( 0)
C8 0.34854( 0) 0.53649( 0) 0.46683( 0)
H8 0.39658( 0) 0.54605( 0) 0.47478( 0)
C6 0.20675( 0) 0.50992( 0) 0.44795( 0)
H6 0.15803( 0) 0.50151( 0) 0.44290( 0)
C9 0.33556( 0) 0.49430( 0) 0.45897( 0)
H9 0.37442( 0) 0.47519( 0) 0.45825( 0)
C3 0.48385( 0) 0.46346( 0) 1.04163( 0)
H3 0.47182( 0) 0.43843( 0) 1.10697( 0)
C1 0.47051( 0) 0.42396( 0) 0.72091( 0)
C4 0.50000( 0) 0.50000( 0) 1.14624( 0)
H4 0.50000( 0) 0.50000( 0) 1.28205( 0)
C7 0.22390( 0) 0.55160( 0) 0.45165( 0)
H7 0.18643( 0) 0.57160( 0) 0.44583( 0)
C10 0.30333( 0) 0.40429( 0) 0.44390( 0)
H10A 0.28076( 0) 0.37666( 0) 0.44467( 0)
H10B 0.33474( 0) 0.40701( 0) 0.55551( 0)
H10C 0.33160( 0) 0.40758( 0) 0.32676( 0)
C11 0.17281( 0) 0.42062( 0) 0.46457( 0)
H11A 0.17362( 0) 0.39003( 0) 0.46172( 0)
H11B 0.14467( 0) 0.43105( 0) 0.35631( 0)
H11C 0.15107( 0) 0.43010( 0) 0.58455( 0)
,for (L) S2.Orthogonal coordinates (Angstrom)
Orthogonalization matrix:
a b cosgamma c cosbeta 18.29330 0.00000 0.00000
0 b singamma -c sinbeta cosalpha* 0.00000 31.36940 0.00000
0 0 c sinbeta sinalpha* 0.00000 0.00000 6.84810
Atom X Y Z
N1 9.1467(0.0001) 15.6847(0.0001) 5.0412(0.0038)
O2 8.0130(0.0001) 12.3975(0.0001) 5.5816(0.0001)
O1 8.9405(0.0001) 13.2558(0.0001) 3.7519(0.0001)
N3 4.5258(0.0001) 13.7044(0.0001) 3.0890(0.0001)
C2 8.8838(0.0001) 14.5620(0.0001) 5.7405(0.0001)
N2 5.3716(0.0001) 17.7363(0.0001) 3.1741(0.0001)
H2 5.5442(0.0001) 18.5779(0.0001) 3.2108(0.0001)
C5 4.8051(0.0001) 15.0241(0.0001) 3.0936(0.0001)
C8 6.3759(0.0001) 16.8294(0.0001) 3.1969(0.0001)
H8 7.2548(0.0001) 17.1293(0.0001) 3.2513(0.0001)
C6 3.7821(0.0001) 15.9959(0.0001) 3.0676(0.0001)
H6 2.8909(0.0001) 15.7321(0.0001) 3.0330(0.0001)
C9 6.1385(0.0001) 15.5059(0.0001) 3.1431(0.0001)
H9 6.8494(0.0001) 14.9064(0.0001) 3.1381(0.0001)
C3 8.8512(0.0001) 14.5385(0.0001) 7.1332(0.0001)
H3 8.6311(0.0001) 13.7533(0.0001) 7.5806(0.0001)
C1 8.6072(0.0001) 13.2994(0.0001) 4.9369(0.0001)
C4 9.1467(0.0001) 15.6847(0.0001) 7.8496(0.0001)
H4 9.1467(0.0001) 15.6847(0.0001) 8.7796(0.0001)
C7 4.0959(0.0001) 17.3034(0.0001) 3.0929(0.0001)
H7 3.4104(0.0001) 17.9307(0.0001) 3.0531(0.0001)
C10 5.5489(0.0001) 12.6823(0.0001) 3.0399(0.0001)
H10A 5.1360(0.0001) 11.8156(0.0001) 3.0451(0.0001)
H10B 6.1235(0.0001) 12.7677(0.0001) 3.8042(0.0001)
H10C 6.0661(0.0001) 12.7855(0.0001) 2.2377(0.0001)
C11 3.1613(0.0001) 13.1946(0.0001) 3.1814(0.0001)
H11A 3.1761(0.0001) 12.2350(0.0001) 3.1619(0.0001)
H11B 2.6465(0.0001) 13.5218(0.0001) 2.4400(0.0001)
H11C 2.7636(0.0001) 13.4920(0.0001) 4.0031(0.0001)
S3. Displacement parameters, U(I,J)x10**4 , for (L) exp(-2*pi**2(U11*h**2*(a*)**2+...+2*U12*h*k*(a*)*(b)*)+
Atom U11 U22 U33 U23 U13 U12
N1 347( 15) 287( 18) 585( 21) 0( 0) 0( 0) 24( 13)
O2 852( 0) 331( 0) 803( 0) 43( 0) 26( 0) -123( 0)
O1 737( 0) 513( 0) 750( 0) -159( 0) 166( 0) -136( 0)
N3 416( 0) 384( 0) 605( 0) -21( 0) 6( 0) -39( 0)
C2 326( 0) 334( 0) 588( 0) 5( 0) 35( 0) -8( 0)
N2 700( 0) 332( 0) 546( 0) 6( 0) -8( 0) 67( 0)
H2 *****( 0)
C5 396( 0) 408( 0) 386( 0) -40( 0) 0( 0) 11( 0)
C8 478( 0) 440( 0) 502( 0) -10( 0) 34( 0) 0( 0)
H8 *****( 0)
C6 394( 0) 529( 0) 483( 0) -26( 0) -42( 0) 103( 0)
H6 *****( 0)
C9 386( 0) 390( 0) 514( 0) -4( 0) 10( 0) 32( 0)
H9 *****( 0)
C3 383( 0) 414( 0) 608( 0) 66( 0) 14( 0) 44( 0)
H3 *****( 0)
C1 420( 0) 333( 0) 654( 0) 13( 0) 22( 0) 16( 0)
C4 400( 0) 526( 0) 495( 0) 0( 0) 0( 0) 34( 0)
H4 *****( 0)
C7 584( 0) 521( 0) 509( 0) -23( 0) -51( 0) 169( 0)
H7 *****( 0)
C10 604( 0) 399( 0) 896( 0) -40( 0) -76( 0) 26( 0)
H10A *****( 0)
H10B *****( 0)
H10C *****( 0)
C11 520( 0) 669( 0) 735( 0) -152( 0) 108( 0) -191( 0)
H11A *****( 0)
H11B *****( 0)
H11C *****( 0)
S4. Principal axes of the thermal ellipsoids, Uequiv. (x10**4 A**2) and), for (L) Bequiv.(A**2)
Atom R1 R2 R3 Uequiv. Bequiv. Rmax/RminN1 585( 21) 356( 16) 279( 18) 406( 11) 3.21(0.08) 2.10
O2 883( 0) 804( 0) 299( 0) 662( 0) 5.23(0.00) 2.95
O1 999( 0) 578( 0) 423( 0) 667( 0) 5.26(0.00) 2.36
N3 607( 0) 440( 0) 357( 0) 468( 0) 3.70(0.00) 1.70
C2 593( 0) 339( 0) 317( 0) 416( 0) 3.28(0.00) 1.87
N2 713( 0) 546( 0) 320( 0) 526( 0) 4.15(0.00) 2.23
C5 440( 0) 395( 0) 355( 0) 397( 0) 3.13(0.00) 1.24
C8 526( 0) 456( 0) 437( 0) 473( 0) 3.74(0.00) 1.20
C6 601( 0) 471( 0) 334( 0) 469( 0) 3.70(0.00) 1.80
C9 515( 0) 419( 0) 355( 0) 430( 0) 3.39(0.00) 1.45
C3 632( 0) 425( 0) 349( 0) 469( 0) 3.70(0.00) 1.81
C1 657( 0) 420( 0) 330( 0) 469( 0) 3.70(0.00) 1.99
C4 535( 0) 495( 0) 391( 0) 474( 0) 3.74(0.00) 1.37
C7 736( 0) 498( 0) 379( 0) 538( 0) 4.25(0.00) 1.94
C10 918( 0) 587( 0) 394( 0) 633( 0) 5.00(0.00) 2.33
C11 956( 0) 578( 0) 390( 0) 641( 0) 5.06(0.00) 2.45
,(for (L) S5. Bond distances (Angstrom
Corrections following Busing & Levy, Acta Cryst.(1964).17,142
uncorrected lower upper riding non-correlated
distance bound bound motion motion
N1 - C2 1.3485( 20) 1.3485 1.4747 1.3492 1.4116
O2 - C1 1.2578( 2) 1.2603 1.4558 1.2802 1.3581
O1 - C1 1.2317( 2) 1.2349 1.4013 1.2547 1.3181
N3 - C5 1.3490( 3) 1.3496 1.4827 1.3585 1.4162
N3 - C10 1.4470( 2) 1.4485 1.6105 1.4627 1.5295
N3 - C11 1.4595( 3) 1.4612 1.6314 1.4766 1.5463
C2 - C3 1.3933( 3) 1.3935 1.4980 1.3982 1.4458
C2 - C1 1.5220( 2) 1.5222 1.6398 1.5262 1.5810
N2 - H2 0.8599( 2)
N2 - C8 1.3534( 2) 1.3536 1.5060 1.3590 1.4298
N2 - C7 1.3497( 2) 1.3497 1.4842 1.3520 1.4170
C5 - C6 1.4112( 2) 1.4118 1.5416 1.4202 1.4767
C5 - C9 1.4186( 3) 1.4187 1.5362 1.4220 1.4775
C8 - H8 0.9302( 2)
C8 - C9 1.3457( 3) 1.3458 1.4844 1.3490 1.4151
C6 - H6 0.9301( 2)
C6 - C7 1.3448( 3) 1.3451 1.4823 1.3513 1.4137
C9 - H9 0.9299( 1)
C3 - H3 0.9301( 1)
C3 - C4 1.3836( 2) 1.3836 1.5109 1.3847 1.4473
C4 - H4 0.9300( 2)
C7 - H7 0.9301( 1)
C10 - H10A 0.9601( 2)
C10 - H10B 0.9600( 1)
C10 - H10C 0.9600( 1)
C11 - H11A 0.9599( 2)
C11 - H11B 0.9600( 1)
C11 - H11C 0.9600( 1)
Number of bond distances: 28
,(for (L) S6. Bond angles (deg
Angle s.u.
C5 - N3 - C10 123.00 0.01
C5 - N3 - C11 122.35 0.01
C10 - N3 - C11 114.61 0.01
N1 - C2 - C3 122.47 0.01
N1 - C2 - C1 116.89 0.01
C3 - C2 - C1 120.63 0.01
H2 - N2 - C8 120.42 0.01
H2 - N2 - C7 120.41 0.01
C8 - N2 - C7 119.18 0.01
N3 - C5 - C6 121.57 0.01
N3 - C5 - C9 121.81 0.01
C6 - C5 - C9 116.62 0.01
N2 - C8 - H8 119.08 0.01
N2 - C8 - C9 121.83 0.01
H8 - C8 - C9 119.09 0.01
C5 - C6 - H6 120.00 0.01
C5 - C6 - C7 120.00 0.01
H6 - C6 - C7 120.00 0.01
C5 - C9 - C8 120.08 0.01
C5 - C9 - H9 119.96 0.01
C8 - C9 - H9 119.96 0.01
C2 - C3 - H3 120.04 0.01
C2 - C3 - C4 119.91 0.01
H3 - C3 - C4 120.05 0.01
O2 - C1 - O1 126.55 0.01
O2 - C1 - C2 114.21 0.01
O1 - C1 - C2 119.22 0.01
C3 - C4 - H4 121.18 0.01
N2 - C7 - C6 122.24 0.01
N2 - C7 - H7 118.87 0.01
C6 - C7 - H7 118.89 0.01
N3 - C10 - H10A 109.47 0.01
N3 - C10 - H10B 109.48 0.01
N3 - C10 - H10C 109.47 0.01
H10A - C10 - H10B 109.47 0.01
H10A - C10 - H10C 109.47 0.01
H10B - C10 - H10C 109.47 0.01
N3 - C11 - H11A 109.48 0.01
N3 - C11 - H11B 109.47 0.01
N3 - C11 - H11C 109.47 0.01
H11A - C11 - H11B 109.47 0.01
H11A - C11 - H11C 109.48 0.01
H11B - C11 - H11C 109.46 0.01
Number of angles: 43
,(for (L) S7.Torsion angles (deg
Angle s.u.
C10 -N3 -C5 -C6 176.45 0.01
C10 -N3 -C5 -C9 -4.42 0.02
C11 -N3 -C5 -C6 -5.79 0.02
C11 -N3 -C5 -C9 173.35 0.01
C5 -N3 -C10 -H10A -179.99 0.01
C5 -N3 -C10 -H10B 60.01 0.01
C5 -N3 -C10 -H10C -59.99 0.01
C11 -N3 -C10 -H10A 2.08 0.01
C11 -N3 -C10 -H10B -117.92 0.01
C11 -N3 -C10 -H10C 122.08 0.01
C5 -N3 -C11 -H11A -179.99 0.01
C5 -N3 -C11 -H11B 60.01 0.01
C5 -N3 -C11 -H11C -59.98 0.01
C10 -N3 -C11 -H11A -2.05 0.01
C10 -N3 -C11 -H11B -122.05 0.01
C10 -N3 -C11 -H11C 117.96 0.01
N1 -C2 -C3 -H3 177.43 0.11
N1 -C2 -C3 -C4 -2.57 0.11
C1 -C2 -C3 -H3 -2.05 0.02
C1 -C2 -C3 -C4 177.95 0.01
N1 -C2 -C1 -O2 -161.05 0.11
N1 -C2 -C1 -O1 17.36 0.11
C3 -C2 -C1 -O2 18.46 0.01
C3 -C2 -C1 -O1 -163.13 0.01
H2 -N2 -C8 -H8 -0.10 0.02
H2 -N2 -C8 -C9 179.89 0.01
C7 -N2 -C8 -H8 179.89 0.01
C7 -N2 -C8 -C9 -0.11 0.02
H2 -N2 -C7 -C6 -178.29 0.01
H2 -N2 -C7 -H7 1.72 0.02
C8 -N2 -C7 -C6 1.72 0.02
C8 -N2 -C7 -H7 -178.27 0.01
N3 -C5 -C6 -H6 -0.97 0.02
N3 -C5 -C6 -C7 179.02 0.01
C9 -C5 -C6 -H6 179.85 0.01
C9 -C5 -C6 -C7 -0.15 0.01
N3 -C5 -C9 -C8 -177.50 0.01
N3 -C5 -C9 -H9 2.51 0.02
C6 -C5 -C9 -C8 1.67 0.01
C6 -C5 -C9 -H9 -178.32 0.01
N2 -C8 -C9 -C5 -1.58 0.02
N2 -C8 -C9 -H9 178.41 0.01
H8 -C8 -C9 -C5 178.42 0.01
H8 -C8 -C9 -H9 -1.59 0.02
C5 -C6 -C7 -N2 -1.55 0.02
C5 -C6 -C7 -H7 178.44 0.01
H6 -C6 -C7 -N2 178.44 0.01
H6 -C6 -C7 -H7 -1.57 0.02
C2 -C3 -C4 -H4 -178.78 0.01
H3 -C3 -C4 -H4 1.22 0.02
Number of torsion angles: 50
S8.Interatomic contacts less than 4.00 Angstrom, involving atoms of
the original set, for (L)
uncorrected lower upper riding non-correlated
distance bound bound motion motion
N1 ...O2 3.5189( 9) 3.5206 3.5906 3.5299 3.5556
N1 ...O1 2.7577( 18) 2.7596 2.8440 2.7705 2.8018
N1 ...C8 3.5197( 21) 3.5198 3.5690 3.5209 3.5444
N1 ...H8 2.9782( 23)
N1 ...C9 3.5615( 21) 3.5615 3.6080 3.5622 3.5847
N1 ...H9 3.0830( 24
N1 ...C3 2.4036( 34) 2.4039 2.4700 2.4077 2.4369
N1 ...H3 3.2318( 30)
N1 ...C1 2.4478( 5) 2.4479 2.5285 2.4507 2.4882
N1 ...C4 2.8083( 39) 2.8088 2.8634 2.8135 2.8361
N1 ...H4 3.7384( 39)
O2 ...O1 2.2237( 3) 2.2237 2.3439 2.2240 2.2838
O2 ...C2 2.3385( 4) 2.3408 2.4463 2.3543 2.3936
O2 ...H9 3.6904( 5)
O2 ...C3 2.7737( 4) 2.7753 2.8560 2.7849 2.8156
O2 ...H3 2.4933( 4)
O2 ...C10 3.5515( 5) 3.5516 3.6177 3.5528 3.5846
O2 ...H10A 3.8793( 5)
O2 ...H10B 2.6204( 4)
O2 ...H10C 3.8888( 6)
O1 ...C2 2.3799( 4) 2.3826 2.4698 2.3954 2.4262
O1 ...C9 3.6448( 5) 3.6450 3.7014 3.6478 3.6732
O1 ...H9 2.7339( 4)
O1 ...C3 3.6175( 7) 3.6188 3.6763 3.6260 3.6475
O1 ...H3 3.8733( 8)
O1 ...C10 3.5126( 7) 3.5126 3.5858 3.5134 3.5492
O1 ...H10B 2.8594( 6)
O1 ...H10C 3.2827( 5)
N3 ...C8 3.6333( 6) 3.6333 3.6887 3.6343 3.6610
N3 ...C6 2.4093( 4) 2.4093 2.4900 2.4102 2.4496
N3 ...H6 2.6053( 4)
N3 ...C9 2.4186( 3) 2.4187 2.4976 2.4222 2.4582
N3 ...H9 2.6166( 4)
N3 ...C7 3.6246( 7) 3.6246 3.6837 3.6263 3.6542
N3 ...H10A 1.9854( 4)
N3 ...H10B 1.9854( 3)
N3 ...H10C 1.9853( 3)
N3 ...H11A 1.9965( 3)
N3 ...H11B 1.9965( 4)
N3 ...H11C 1.9965( 3)
C2 ...H8 3.9294( 5)
C2 ...C9 3.8954( 5) 3.8954 3.9369 3.8964 3.9162
C2 ...H9 3.3211( 5
C2 ...H3 2.0258( 3
C2 ...C4 2.4037( 4) 2.4040 2.4710 2.4080 2.4375
C2 ...H4 3.2505( 6)
C2 ...H10B 3.8194( 5)
N2 ...C5 2.7719( 5) 2.7727 2.8426 2.7795 2.8077
N2 ...H8 1.9800( 4)
N2 ...C6 2.3594( 3) 2.3596 2.4377 2.3630 2.3986
N2 ...H6 3.1923( 5)
N2 ...C9 2.3587( 4) 2.3592 2.4501 2.3657 2.4047
N2 ...H9 3.1926( 5)
N2 ...H7 1.9746( 4)
H2 ...C5 3.6318( 7)
H2 ...C8 1.9363( 3)
H2 ...H8 2.2420( 3)
H2 ...C6 3.1292( 5)
H2 ...H6 3.8949( 6)
H2 ...C9 3.1297( 6)
H2 ...H9 3.8973( 7)
H2 ...C7 1.9328( 3)
H2 ...H7 2.2353( 4)
C5 ...C8 2.3953( 3) 2.3955 2.4677 2.3991 2.4316
C5 ...H8 3.2338( 5)
C5 ...H6 2.0419( 4)
C5 ...H9 2.0481( 4)
C5 ...C7 2.3871( 4) 2.3879 2.4688 2.3953 2.4284
C5 ...H7 3.2242( 5)
C5 ...C10 2.4576( 5) 2.4599 2.5484 2.4720 2.5041
C5 ...H10A 3.2258( 6)
C5 ...H10B 2.7082( 4)
C5 ...H10C 2.7081( 4)
C5 ...C11 2.4611( 4) 2.4635 2.5513 2.4760 2.5074
C5 ...H11A 3.2307( 5)
C5 ...H11B 2.7099( 4)
C5 ...H11C 2.7096( 4)
C8 ...C6 2.7275( 5) 2.7275 2.7966 2.7275 2.7621
C8 ...H6 3.6574( 7)
C8 ...H9 1.9812( 4)
C8 ...C7 2.3311( 5) 2.3313 2.4186 2.3346 2.3750
C8 ...H7 3.1667( 6)
H8 ...C6 3.6575( 7)
H8 ...C9 1.9731( 3)
H8 ...H9 2.2623( 4)
H8 ...C7 3.1676( 6)
H8 ...H7 3.9320( 8)
C6 ...C9 2.4079( 5) 2.4080 2.4895 2.4107 2.4488
C6 ...H9 3.2557( 6)
C6 ...H7 1.9703( 4)
C6 ...C10 3.7552( 6) 3.7559 3.8203 3.7617 3.7881
C6 ...C11 2.8715( 5) 2.8725 2.9461 2.8802 2.9093
C6 ...H11A 3.8106( 7)
C6 ...H11B 2.7937( 5)
C6 ...H11C 2.8604( 5)
H6 ...C9 3.2573( 7)
H6 ...C7 1.9810( 3)
H6 ...H7 2.2593( 4)
H6 ...C11 2.5561( 5)
H6 ...H11A 3.5110( 7)
H6 ...H11B 2.3015( 4)
H6 ...H11C 2.4444( 4)
C9 ...C1 3.7657( 5) 3.7658 3.8151 3.7668 3.7904
C9 ...C7 2.7213( 4) 2.7217 2.8003 2.7267 2.7610
C9 ...H7 3.6511( 5)
C9 ...C10 2.8863( 6) 2.8876 2.9672 2.8966 2.9274
C9 ...H10A 3.8253( 7)
C9 ...H10B 2.8170( 5)
C9 ...H10C 2.8680( 5)
C9 ...C11 3.7693( 6) 3.7705 3.8319 3.7780 3.8012
H9 ...C1 2.9846( 4)
H9 ...C7 3.6509( 5)
H9 ...C10 2.5783( 4)
H9 ...H10A 3.5352( 6)
H9 ...H10B 2.3547( 4)
H9 ...H10C 2.4336( 4)
C3 ...C1 2.5335( 4) 2.5335 2.5966 2.5342 2.5651
C3 ...H4 2.0278( 3)
H3 ...C1 2.6826( 5)
H3 ...C4 2.0170( 4)
H3 ...H4 2.3310( 3)
C1 ...C4 3.8032( 5) 3.8033 3.8499 3.8038 3.8266
C1 ...C10 3.6513( 6) 3.6518 3.7108 3.6566 3.6813
C1 ...H10B 2.7811( 5)
C1 ...H10C 3.7426( 5)
C10 ...C11 2.4461( 5) 2.4461 2.5541 2.4467 2.5001
C10 ...H11A 2.4177( 5)
C10 ...H11B 3.0803( 6)
C10 ...H11C 3.0564( 5)
H10A ...H10B 1.5677( 2)
H10A ...H10C 1.5677( 2)
H10A ...C11 2.4124( 4)
H10A ...H11A 2.0077( 4)
H10A ...H11B 3.0781( 5)
H10A ...H11C 3.0588( 4)
H10B ...H10C 1.5677( 3)
H10B ...C11 3.0570( 6)
H10B ...H11A 3.0633( 6)
H10B ...H11B 3.8104( 7)
H10B ...H11C 3.4429( 7)
H10C ...C11 3.0815( 6)
H10C ...H11A 3.0837( 6)
H10C ...H11B 3.5038( 7)
H10C ...H11C 3.8108( 6)
H11A ...H11B 1.5676( 2)
H11A ...H11C 1.5677( 2)
H11B ...H11C 1.5677( 3)
Number of contacts: 147
Equivalent positions:
x,y,z
-x,-y,+z
-1/4 x,1/4+y,1/4+z
1/4 x,1/4-y,1/4+z
Maximum translation by 2 unit cell
S9. Intermolecular contacts less than 4.00 Angstrom, for (L)
Distance s.u.
N1 ...O2 -x+1,-y+1,+z 3.5189 0.0009
N1 ...O1 -x+1,-y+1,+z 2.7577 0.0018
N1 ...C2 -x+1,-y+1,+z 1.3485 0.0020
N1 ...C8 -x+1,-y+1,+z 3.5197 0.0021
N1 ...H8 -x+1,-y+1,+z 2.9782 0.0023
N1 ...H6 x+1/2,+y,+z+1/2 3.2193 0.0018
N1 ...H6 -x+1/2,-y+1,+z+1/2 3.2193 0.0018
N1 ...C9 -x+1,-y+1,+z 3.5615 0.0021
N1 ...H9 -x+1,-y+1,+z 3.0830 0.0024
N1 ...C3 -x+1,-y+1,+z 2.4036 0.0034
N1 ...H3 -x+1,-y+1,+z 3.2318 0.0030
N1 ...C1 -x+1,-y+1,+z 2.4478 0.0005
N1 ...H4 x,+y,+z-1 3.1097 0.0039
N1 ...H4 -x+1,-y+1,+z-1 3.1097 0.0039
N1 ...H11B x+1/2,+y,+z+1/2 3.5156 0.0010
N1 ...H11B -x+1/2,-y+1,+z+1/2 3.5156 0.0010
O2 ...N3 x+1/4,-y+3/4,+z+3/4 3.8467 0.0005
O2 ...N2 -x+3/4,+y-1/4,+z+1/4 2.6199 0.0005
O2 ...H2 -x+3/4,+y-1/4,+z+1/4 1.7952 0.0003
O2 ...C8 -x+3/4,+y-1/4,+z+1/4 3.5400 0.0007
O2 ...H8 -x+3/4,+y-1/4,+z+1/4 3.5290 0.0006
O2 ...H6 -x+1/2,-y+1,+z+1/2 3.7883 0.0006
O2 ...C7 -x+1/2,-y+1,+z+1/2 3.5262 0.0005
O2 ...C7 -x+3/4,+y-1/4,+z+1/4 3.4383 0.0005
O2 ...H7 -x+1/2,-y+1,+z+1/2 2.6589 0.0004
O2 ...H7 -x+3/4,+y-1/4,+z+1/4 3.3575 0.0005
O2 ...C10 x+1/4,-y+3/4,+z+3/4 3.6865 0.0005
O2 ...H10A x+1/4,-y+3/4,+z+3/4 3.1790 0.0005
O2 ...H10C x+1/4,-y+3/4,+z+3/4 3.5850 0.0005
O2 ...C11 x+1/4,-y+3/4,+z+3/4 3.4390 0.0005
O2 ...H11A x+1/4,-y+3/4,+z+3/4 2.9445 0.0005
O2 ...H11B x+1/4,-y+3/4,+z+3/4 3.2140 0.0004
O2 ...H11B x+1/2,+y,+z+1/2 3.9539 0.0007
O1 ...N2 -x+3/4,+y-1/4,+z+1/4 3.5971 0.0006
O1 ...H2 -x+1,-y+1,+z 3.8748 0.0008
O1 ...H2 -x+3/4,+y-1/4,+z+1/4 2.8822 0.0005
O1 ...C8 -x+1,-y+1,+z 3.2892 0.0006
O1 ...H8 -x+1,-y+1,+z 2.3709 0.0004
O1 ...C3 x,+y,+z-1 3.6975 0.0007
O1 ...H3 x,+y,+z-1 3.0756 0.0006
O1 ...C4 x,+y,+z-1 3.6752 0.0005
O1 ...C4 -x+1,-y+1,+z-1 3.6752 0.0005
O1 ...H4 x,+y,+z-1 3.0424 0.0004
O1 ...H4 -x+1,-y+1,+z-1 3.0424 0.0004
O1 ...C7 -x+3/4,+y-1/4,+z+1/4 3.9971 0.0007
O1 ...H7 -x+3/4,+y-1/4,+z+1/4 3.5963 0.0006
O1 ...C10 x+1/4,-y+3/4,+z-1/4 3.6174 0.0005
O1 ...H10A x+1/4,-y+3/4,+z-1/4 2.9709 0.0004
O1 ...H10B x+1/4,-y+3/4,+z-1/4 3.4744 0.0004
O1 ...C11 x+1/4,-y+3/4,+z-1/4 3.9000 0.0005
O1 ...H11A x+1/4,-y+3/4,+z-1/4 3.2518 0.0004
O1 ...H11B x+1/2,+y,+z+1/2 3.5595 0.0005
O1 ...H11C x+1/4,-y+3/4,+z-1/4 3.8831 0.0006
N3 ...O2 x-1/4,-y+3/4,+z-3/4 3.8467 0.0005
N3 ...N2 -x+1/2,-y+1,+z-1/2 3.4230 0.0007
N3 ...N2 -x+1/2,-y+1,+z+1/2 3.5893 0.0007
N3 ...H2 -x+1/2,-y+1,+z-1/2 3.5483 0.0006
N3 ...H2 -x+1/2,-y+1,+z+1/2 3.7761 0.0007
N3 ...C8 -x+1/2,-y+1,+z-1/2 3.8439 0.0006
N3 ...C6 -x+1/2,-y+1,+z-1/2 3.9192 0.0006
N3 ...C6 -x+1/2,-y+1,+z+1/2 3.8817 0.0006
N3 ...C7 -x+1/2,-y+1,+z-1/2 3.4790 0.0007
N3 ...C7 -x+1/2,-y+1,+z+1/2 3.4868 0.0007
N3 ...H7 -x+1/2,-y+1,+z-1/2 3.6752 0.0007
N3 ...H7 -x+1/2,-y+1,+z+1/2 3.6077 0.0007
C2 ...C2 -x+1,-y+1,+z 2.3061 0.0004
C2 ...H2 -x+3/4,+y-1/4,+z+1/4 3.9764 0.0007
C2 ...C8 -x+1,-y+1,+z 3.9589 0.0006
C2 ...H8 -x+1,-y+1,+z 3.3079 0.0005
C2 ...C6 -x+1/2,-y+1,+z+1/2 3.6889 0.0007
C2 ...H6 x+1/2,+y,+z+1/2 3.4393 0.0006
C2 ...H6 -x+1/2,-y+1,+z+1/2 2.9285 0.0005
C2 ...C3 -x+1,-y+1,+z 2.7202 0.0004
C2 ...H3 -x+1,-y+1,+z 3.6496 0.0005
C2 ...C1 -x+1,-y+1,+z 3.6873 0.0007
C2 ...H4 x,+y,+z-1 3.9797 0.0007
C2 ...H4 -x+1,-y+1,+z-1 3.9797 0.0007
C2 ...C7 -x+1/2,-y+1,+z+1/2 3.9422 0.0008
C2 ...H7 -x+1/2,-y+1,+z+1/2 3.4222 0.0006
C2 ...H10A x+1/4,-y+3/4,+z+3/4 3.8424 0.0005
C2 ...C11 x+1/2,+y,+z+1/2 3.7872 0.0006
C2 ...H11B x+1/2,+y,+z+1/2 3.0922 0.0006
C2 ...H11C x+1/2,+y,+z+1/2 3.6262 0.0005
N2 ...O2 -x+3/4,+y+1/4,+z-1/4 2.6199 0.0005
N2 ...O1 -x+3/4,+y+1/4,+z-1/4 3.5971 0.0006
N2 ...N3 -x+1/2,-y+1,+z-1/2 3.5893 0.0007
N2 ...N3 -x+1/2,-y+1,+z+1/2 3.4230 0.0007
N2 ...C5 -x+1/2,-y+1,+z-1/2 3.9086 0.0007
N2 ...C5 -x+1/2,-y+1,+z+1/2 3.7650 0.0006
N2 ...H6 -x+1/2,-y+1,+z+1/2 3.9956 0.0006
N2 ...C1 -x+3/4,+y+1/4,+z-1/4 3.4157 0.0007
N2 ...C10 -x+1/2,-y+1,+z+1/2 3.8566 0.0006
N2 ...H10B -x+1/2,-y+1,+z-1/2 3.7511 0.0005
N2 ...H10B -x+3/4,+y+1/4,+z-1/4 3.7920 0.0005
N2 ...H10C -x+1/2,-y+1,+z+1/2 3.4865 0.0005
N2 ...C11 -x+1/2,-y+1,+z-1/2 3.4990 0.0007
N2 ...C11 -x+1/2,-y+1,+z+1/2 3.5133 0.0007
N2 ...H11A -x+1/2,-y+1,+z-1/2 3.7578 0.0007
N2 ...H11A -x+1/2,-y+1,+z+1/2 3.7355 0.0006
N2 ...H11B -x+1/2,-y+1,+z+1/2 2.9193 0.0005
N2 ...H11C -x+1/2,-y+1,+z-1/2 2.7888 0.0005
H2 ...O2 -x+3/4,+y+1/4,+z-1/4 1.7952 0.0003
H2 ...O1 -x+1,-y+1,+z 3.8748 0.0008
H2 ...O1 -x+3/4,+y+1/4,+z-1/4 2.8822 0.0005
H2 ...N3 -x+1/2,-y+1,+z-1/2 3.7761 0.0007
H2 ...N3 -x+1/2,-y+1,+z+1/2 3.5483 0.0006
H2 ...C2 -x+3/4,+y+1/4,+z-1/4 3.9764 0.0007
H2 ...C1 -x+3/4,+y+1/4,+z-1/4 2.5999 0.0005
H2 ...H7 x+1/4,-y+1/4+1,+z+1/4 3.9591 0.0005
H2 ...C10 -x+1/2,-y+1,+z+1/2 3.7925 0.0006
H2 ...C10 -x+3/4,+y+1/4,+z-1/4 3.7731 0.0005
H2 ...H10A -x+1/2,-y+1,+z+1/2 3.7311 0.0006
H2 ...H10A -x+3/4,+y+1/4,+z-1/4 3.7326 0.0005
H2 ...H10B -x+1/2,-y+1,+z-1/2 3.7906 0.0005
H2 ...H10B -x+3/4,+y+1/4,+z-1/4 3.0972 0.0004
H2 ...H10C -x+1/2,-y+1,+z+1/2 3.4751 0.0005
H2 ...H10C -x+3/4,+y+1/4,+z-1/4 3.9829 0.0005
H2 ...C11 -x+1/2,-y+1,+z-1/2 3.5048 0.0007
H2 ...C11 -x+1/2,-y+1,+z+1/2 3.4469 0.0007
H2 ...H11A -x+1/2,-y+1,+z-1/2 3.5430 0.0007
H2 ...H11A -x+1/2,-y+1,+z+1/2 3.4472 0.0007
H2 ...H11B -x+1/2,-y+1,+z+1/2 2.9133 0.0005
H2 ...H11C -x+1/2,-y+1,+z-1/2 2.8497 0.0005
C5 ...N2 -x+1/2,-y+1,+z-1/2 3.7650 0.0006
C5 ...N2 -x+1/2,-y+1,+z+1/2 3.9086 0.0007
C5 ...C5 -x+1/2,-y+1,+z-1/2 3.6993 0.0007
C5 ...C5 -x+1/2,-y+1,+z+1/2 3.6993 0.0007
C5 ...C8 -x+1/2,-y+1,+z-1/2 3.9244 0.0006
C5 ...C6 -x+1/2,-y+1,+z-1/2 3.5126 0.0007
C5 ...C6 -x+1/2,-y+1,+z+1/2 3.4615 0.0007
C5 ...H6 -x+1/2,-y+1,+z-1/2 3.8240 0.0007
C5 ...H6 -x+1/2,-y+1,+z+1/2 3.7139 0.0006
C5 ...C9 -x+1/2,-y+1,+z-1/2 3.9143 0.0006
C5 ...C9 -x+1/2,-y+1,+z+1/2 3.9999 0.0006
C5 ...C7 -x+1/2,-y+1,+z-1/2 3.5647 0.0007
C5 ...C7 -x+1/2,-y+1,+z+1/2 3.5634 0.0007
C5 ...H7 -x+1/2,-y+1,+z-1/2 3.9222 0.0006
C5 ...H7 -x+1/2,-y+1,+z+1/2 3.8508 0.0006
C8 ...O2 -x+3/4,+y+1/4,+z-1/4 3.5400 0.0007
C8 ...O1 -x+1,-y+1,+z 3.2892 0.0006
C8 ...N3 -x+1/2,-y+1,+z+1/2 3.8439 0.0006
C8 ...C2 -x+1,-y+1,+z 3.9589 0.0006
C8 ...C5 -x+1/2,-y+1,+z+1/2 3.9244 0.0006
C8 ...C6 -x+1/2,-y+1,+z-1/2 3.9710 0.0007
C8 ...C6 -x+1/2,-y+1,+z+1/2 3.7414 0.0006
C8 ...H6 -x+1/2,-y+1,+z-1/2 3.7827 0.0007
C8 ...H6 -x+1/2,-y+1,+z+1/2 3.4733 0.0006
C8 ...C1 -x+1,-y+1,+z 3.9400 0.0006
C8 ...C4 x,+y,+z-1 3.7158 0.0005
C8 ...C4 -x+1,-y+1,+z-1 3.7158 0.0005
C8 ...H4 x,+y,+z-1 3.2540 0.0005
C8 ...H4 -x+1,-y+1,+z-1 3.2540 0.0005
C8 ...C11 -x+1/2,-y+1,+z-1/2 3.7139 0.0007
C8 ...C11 -x+1/2,-y+1,+z+1/2 3.6853 0.0007
C8 ...H11B -x+1/2,-y+1,+z+1/2 2.8577 0.0005
C8 ...H11C -x+1/2,-y+1,+z-1/2 2.8199 0.0005
H8 ...O2 -x+3/4,+y+1/4,+z-1/4 3.5290 0.0006
H8 ...O1 -x+1,-y+1,+z 2.3709 0.0004
H8 ...C2 -x+1,-y+1,+z 3.3079 0.0005
H8 ...H6 -x+1/2,-y+1,+z+1/2 3.6743 0.0006
H8 ...C3 -x+1,-y+1,+z-1 3.6976 0.0006
H8 ...H3 -x+1,-y+1,+z-1 3.5181 0.0005
H8 ...C1 -x+1,-y+1,+z 3.1044 0.0004
H8 ...C4 x,+y,+z-1 3.2754 0.0004
H8 ...C4 -x+1,-y+1,+z-1 3.2754 0.0004
H8 ...H4 x,+y,+z-1 2.7218 0.0003
H8 ...H4 -x+1,-y+1,+z-1 2.7218 0.0003
H8 ...H10A -x+3/4,+y+1/4,+z-1/4 3.4410 0.0004
H8 ...H10B -x+3/4,+y+1/4,+z-1/4 3.6846 0.0007
H8 ...C11 -x+1/2,-y+1,+z-1/2 3.8616 0.0007
H8 ...C11 -x+1/2,-y+1,+z+1/2 3.7356 0.0006
H8 ...H11B -x+1/2,-y+1,+z+1/2 2.8128 0.0005
H8 ...H11C -x+1/2,-y+1,+z-1/2 2.9088 0.0005
C6 ...N3 -x+1/2,-y+1,+z-1/2 3.8817 0.0006
C6 ...N3 -x+1/2,-y+1,+z+1/2 3.9192 0.0006
C6 ...C2 -x+1/2,-y+1,+z-1/2 3.6889 0.0007
C6 ...C5 -x+1/2,-y+1,+z-1/2 3.4615 0.0007
C6 ...C5 -x+1/2,-y+1,+z+1/2 3.5126 0.0007
C6 ...C8 -x+1/2,-y+1,+z-1/2 3.7414 0.0006
C6 ...C8 -x+1/2,-y+1,+z+1/2 3.9710 0.0007
C6 ...C6 -x+1/2,-y+1,+z-1/2 3.8230 0.0006
C6 ...C6 -x+1/2,-y+1,+z+1/2 3.8230 0.0006
C6 ...C9 -x+1/2,-y+1,+z-1/2 3.4394 0.0007
C6 ...C9 -x+1/2,-y+1,+z+1/2 3.5865 0.0007
C6 ...H9 -x+1/2,-y+1,+z-1/2 3.6972 0.0006
C6 ...H9 -x+1/2,-y+1,+z+1/2 3.8256 0.0007
C6 ...C3 -x+1/2,-y+1,+z-1/2 3.6422 0.0007
C6 ...H3 -x+1/2,-y+1,+z-1/2 3.8055 0.0006
C6 ...H10B -x+1/2,-y+1,+z-1/2 3.8196 0.0005
C6 ...H10C -x+1/2,-y+1,+z+1/2 3.7309 0.0005
H6 ...N1 x-1/2,+y,+z-1/2 3.2193 0.0018
H6 ...N1 -x+1/2,-y+1,+z-1/2 3.2193 0.0018
H6 ...O2 -x+1/2,-y+1,+z-1/2 3.7883 0.0006
H6 ...C2 x-1/2,+y,+z-1/2 3.4393 0.0006
H6 ...C2 -x+1/2,-y+1,+z-1/2 2.9285 0.0005
H6 ...N2 -x+1/2,-y+1,+z-1/2 3.9956 0.0006
H6 ...C5 -x+1/2,-y+1,+z-1/2 3.7139 0.0006
H6 ...C5 -x+1/2,-y+1,+z+1/2 3.8240 0.0007
H6 ...C8 -x+1/2,-y+1,+z-1/2 3.4733 0.0006
H6 ...C8 -x+1/2,-y+1,+z+1/2 3.7827 0.0007
H6 ...H8 -x+1/2,-y+1,+z-1/2 3.6743 0.0006
H6 ...C9 -x+1/2,-y+1,+z-1/2 3.3187 0.0007
H6 ...C9 -x+1/2,-y+1,+z+1/2 3.5385 0.0007
H6 ...H9 -x+1/2,-y+1,+z-1/2 3.4499 0.0007
H6 ...H9 -x+1/2,-y+1,+z+1/2 3.6526 0.0007
H6 ...C3 x-1/2,+y,+z-1/2 3.4691 0.0006
H6 ...C3 -x+1/2,-y+1,+z-1/2 2.8985 0.0005
H6 ...H3 -x+1/2,-y+1,+z-1/2 3.2333 0.0004
H6 ...C1 -x+1/2,-y+1,+z-1/2 3.6478 0.0004
H6 ...C4 x-1/2,+y,+z-1/2 3.2091 0.0005
H6 ...C4 -x+1/2,-y+1,+z-1/2 3.2091 0.0005
H6 ...H4 x-1/2,+y,+z-1/2 3.7086 0.0005
H6 ...H4 -x+1/2,-y+1,+z-1/2 3.7086 0.0005
H6 ...H10B -x+1/2,-y+1,+z-1/2 3.9103 0.0006
H6 ...H10C -x+1/2,-y+1,+z+1/2 3.8831 0.0006
C9 ...C5 -x+1/2,-y+1,+z-1/2 3.9999 0.0006
C9 ...C5 -x+1/2,-y+1,+z+1/2 3.9143 0.0006
C9 ...C6 -x+1/2,-y+1,+z-1/2 3.5865 0.0007
C9 ...C6 -x+1/2,-y+1,+z+1/2 3.4394 0.0007
C9 ...H6 -x+1/2,-y+1,+z-1/2 3.5385 0.0007
C9 ...H6 -x+1/2,-y+1,+z+1/2 3.3187 0.0007
C9 ...H3 x,+y,+z-1 3.8853 0.0005
C9 ...C4 x,+y,+z-1 3.6969 0.0006
C9 ...C4 -x+1,-y+1,+z-1 3.6969 0.0006
C9 ...H4 x,+y,+z-1 3.2479 0.0006
C9 ...H4 -x+1,-y+1,+z-1 3.2479 0.0006
C9 ...C7 -x+1/2,-y+1,+z-1/2 3.9149 0.0006
C9 ...C7 -x+1/2,-y+1,+z+1/2 3.8262 0.0006
C9 ...H7 -x+1/2,-y+1,+z+1/2 3.9435 0.0006
C9 ...H11B -x+1/2,-y+1,+z+1/2 3.6081 0.0005
C9 ...H11C -x+1/2,-y+1,+z-1/2 3.5012 0.0005
H9 ...C6 -x+1/2,-y+1,+z-1/2 3.8256 0.0007
H9 ...C6 -x+1/2,-y+1,+z+1/2 3.6972 0.0006
H9 ...H6 -x+1/2,-y+1,+z-1/2 3.6526 0.0007
H9 ...H6 -x+1/2,-y+1,+z+1/2 3.4499 0.0007
H9 ...C3 x,+y,+z-1 3.5047 0.0005
H9 ...H3 x,+y,+z-1 3.2080 0.0004
H9 ...C4 x,+y,+z-1 3.2324 0.0004
H9 ...C4 -x+1,-y+1,+z-1 3.2324 0.0004
H9 ...H4 x,+y,+z-1 2.7091 0.0004
H9 ...H4 -x+1,-y+1,+z-1 2.7091 0.0004
H9 ...C7 -x+1/2,-y+1,+z-1/2 3.9971 0.0006
H9 ...C7 -x+1/2,-y+1,+z+1/2 3.9189 0.0006
H9 ...H7 -x+1/2,-y+1,+z-1/2 3.9632 0.0006
H9 ...H7 -x+1/2,-y+1,+z+1/2 3.8134 0.0006
H9 ...H11C -x+1/2,-y+1,+z-1/2 3.9489 0.0006
C3 ...O1 x,+y,+z+1 3.6975 0.0007
C3 ...C2 -x+1,-y+1,+z 2.7202 0.0004
C3 ...H8 -x+1,-y+1,+z+1 3.6976 0.0006
C3 ...C6 -x+1/2,-y+1,+z+1/2 3.6422 0.0007
C3 ...H6 x+1/2,+y,+z+1/2 3.4691 0.0006
C3 ...H6 -x+1/2,-y+1,+z+1/2 2.8985 0.0005
C3 ...H9 x,+y,+z+1 3.5047 0.0005
C3 ...C3 -x+1,-y+1,+z 2.3674 0.0004
C3 ...H3 -x+1,-y+1,+z 3.2140 0.0006
C3 ...C7 -x+1/2,-y+1,+z+1/2 3.8789 0.0008
C3 ...H7 -x+1/2,-y+1,+z+1/2 3.3680 0.0006
C3 ...H10A x+1/4,-y+3/4,+z+3/4 3.1348 0.0005
C3 ...H10C x,+y,+z+1 3.8265 0.0005
C3 ...C11 x+1/2,+y,+z+1/2 3.7461 0.0007
C3 ...H11A x+1/4,-y+3/4,+z+3/4 3.6208 0.0006
C3 ...H11B x+1/2,+y,+z+1/2 3.3614 0.0005
C3 ...H11C x+1/2,+y,+z+1/2 3.2464 0.0006
H3 ...O1 x,+y,+z+1 3.0756 0.0006
H3 ...C2 -x+1,-y+1,+z 3.6496 0.0005
H3 ...H8 -x+1,-y+1,+z+1 3.5181 0.0005
H3 ...C6 -x+1/2,-y+1,+z+1/2 3.8055 0.0006
H3 ...H6 -x+1/2,-y+1,+z+1/2 3.2333 0.0004
H3 ...C9 x,+y,+z+1 3.8853 0.0005
H3 ...H9 x,+y,+z+1 3.2080 0.0004
H3 ...C3 -x+1,-y+1,+z 3.2140 0.0006
H3 ...H3 -x+1,-y+1,+z 3.9981 0.0008
H3 ...C7 -x+1/2,-y+1,+z+1/2 3.7481 0.0007
H3 ...H7 -x+1/2,-y+1,+z+1/2 3.1140 0.0006
H3 ...C10 x,+y,+z+1 3.9964 0.0006
H3 ...C10 x+1/4,-y+3/4,+z+3/4 3.3223 0.0005
H3 ...H10A x+1/4,-y+3/4,+z+3/4 2.3859 0.0004
H3 ...H10B x+1/4,-y+3/4,+z+3/4 3.8832 0.0005
H3 ...H10C x,+y,+z+1 3.1276 0.0005
H3 ...H10C x+1/4,-y+3/4,+z+3/4 3.6258 0.0006
H3 ...C11 x+1/4,-y+3/4,+z+3/4 3.6123 0.0007
H3 ...C11 x+1/2,+y,+z+1/2 3.8447 0.0007
H3 ...H11A x+1/4,-y+3/4,+z+3/4 2.7110 0.0005
H3 ...H11B x+1/2,+y,+z+1/2 3.6053 0.0006
H3 ...H11C x+1/2,+y,+z+1/2 3.2931 0.0007
C1 ...C2 -x+1,-y+1,+z 3.6873 0.0007
C1 ...N2 -x+3/4,+y-1/4,+z+1/4 3.4157 0.0007
C1 ...H2 -x+3/4,+y-1/4,+z+1/4 2.5999 0.0005
C1 ...C8 -x+1,-y+1,+z 3.9400 0.0006
C1 ...H8 -x+1,-y+1,+z 3.1044 0.0004
C1 ...H6 -x+1/2,-y+1,+z+1/2 3.6478 0.0004
C1 ...H4 x,+y,+z-1 3.8747 0.0006
C1 ...H4 -x+1,-y+1,+z-1 3.8747 0.0006
C1 ...C7 -x+1/2,-y+1,+z+1/2 3.9664 0.0007
C1 ...C7 -x+3/4,+y-1/4,+z+1/4 3.9730 0.0007
C1 ...H7 -x+1/2,-y+1,+z+1/2 3.2610 0.0005
C1 ...H7 -x+3/4,+y-1/4,+z+1/4 3.6384 0.0006
C1 ...H10A x+1/4,-y+3/4,+z+3/4 3.7765 0.0006
C1 ...H11B x+1/2,+y,+z+1/2 3.3256 0.0006
C4 ...O1 x,+y,+z+1 3.6752 0.0005
C4 ...O1 -x+1,-y+1,+z+1 3.6752 0.0005
C4 ...C2 -x+1,-y+1,+z 2.4037 0.0004
C4 ...C8 x,+y,+z+1 3.7158 0.0005
C4 ...C8 -x+1,-y+1,+z+1 3.7158 0.0005
C4 ...H8 x,+y,+z+1 3.2754 0.0004
C4 ...H8 -x+1,-y+1,+z+1 3.2754 0.0004
C4 ...H6 x+1/2,+y,+z+1/2 3.2091 0.0005
C4 ...H6 -x+1/2,-y+1,+z+1/2 3.2091 0.0005
C4 ...C9 x,+y,+z+1 3.6969 0.0006
C4 ...C9 -x+1,-y+1,+z+1 3.6969 0.0006
C4 ...H9 x,+y,+z+1 3.2324 0.0004
C4 ...H9 -x+1,-y+1,+z+1 3.2324 0.0004
C4 ...C3 -x+1,-y+1,+z 1.3836 0.0002
C4 ...H3 -x+1,-y+1,+z 2.0170 0.0004
C4 ...C1 -x+1,-y+1,+z 3.8032 0.0005
C4 ...H11B x+1/2,+y,+z+1/2 3.9528 0.0005
C4 ...H11B -x+1/2,-y+1,+z+1/2 3.9528 0.0005
C4 ...H11C x+1/2,+y,+z+1/2 3.5530 0.0005
C4 ...H11C -x+1/2,-y+1,+z+1/2 3.5530 0.0005
H4 ...N1 x,+y,+z+1 3.1097 0.0039
H4 ...N1 -x+1,-y+1,+z+1 3.1097 0.0039
H4 ...O1 x,+y,+z+1 3.0424 0.0004
H4 ...O1 -x+1,-y+1,+z+1 3.0424 0.0004
H4 ...C2 x,+y,+z+1 3.9797 0.0007
H4 ...C2 -x+1,-y+1,+z 3.2505 0.0006
H4 ...C2 -x+1,-y+1,+z+1 3.9797 0.0007
H4 ...C8 x,+y,+z+1 3.2540 0.0005
H4 ...C8 -x+1,-y+1,+z+1 3.2540 0.0005
H4 ...H8 x,+y,+z+1 2.7218 0.0003
H4 ...H8 -x+1,-y+1,+z+1 2.7218 0.0003
H4 ...H6 x+1/2,+y,+z+1/2 3.7086 0.0005
H4 ...H6 -x+1/2,-y+1,+z+1/2 3.7086 0.0005
H4 ...C9 x,+y,+z+1 3.2479 0.0006
H4 ...C9 -x+1,-y+1,+z+1 3.2479 0.0006
H4 ...H9 x,+y,+z+1 2.7091 0.0004
H4 ...H9 -x+1,-y+1,+z+1 2.7091 0.0004
H4 ...C3 -x+1,-y+1,+z 2.0278 0.0003
H4 ...H3 -x+1,-y+1,+z 2.3310 0.0003
H4 ...C1 x,+y,+z+1 3.8747 0.0006
H4 ...C1 -x+1,-y+1,+z+1 3.8747 0.0006
H4 ...H11C x+1/2,+y,+z+1/2 3.7782 0.0005
H4 ...H11C -x+1/2,-y+1,+z+1/2 3.7782 0.0005
C7 ...O2 -x+1/2,-y+1,+z-1/2 3.5262 0.0005
C7 ...O2 -x+3/4,+y+1/4,+z-1/4 3.4383 0.0005
C7 ...O1 -x+3/4,+y+1/4,+z-1/4 3.9971 0.0007
C7 ...N3 -x+1/2,-y+1,+z-1/2 3.4868 0.0007
C7 ...N3 -x+1/2,-y+1,+z+1/2 3.4790 0.0007
C7 ...C2 -x+1/2,-y+1,+z-1/2 3.9422 0.0008
C7 ...C5 -x+1/2,-y+1,+z-1/2 3.5634 0.0007
C7 ...C5 -x+1/2,-y+1,+z+1/2 3.5647 0.0007
C7 ...C9 -x+1/2,-y+1,+z-1/2 3.8262 0.0006
C7 ...C9 -x+1/2,-y+1,+z+1/2 3.9149 0.0006
C7 ...H9 -x+1/2,-y+1,+z-1/2 3.9189 0.0006
C7 ...H9 -x+1/2,-y+1,+z+1/2 3.9971 0.0006
C7 ...C3 -x+1/2,-y+1,+z-1/2 3.8789 0.0008
C7 ...H3 -x+1/2,-y+1,+z-1/2 3.7481 0.0007
C7 ...C1 -x+1/2,-y+1,+z-1/2 3.9664 0.0007
C7 ...C1 -x+3/4,+y+1/4,+z-1/4 3.9730 0.0007
C7 ...C10 -x+1/2,-y+1,+z-1/2 3.7753 0.0007
C7 ...C10 -x+1/2,-y+1,+z+1/2 3.6778 0.0006
C7 ...H10B -x+1/2,-y+1,+z-1/2 3.1931 0.0005
C7 ...H10C -x+1/2,-y+1,+z+1/2 3.0445 0.0005
C7 ...C11 -x+1/2,-y+1,+z-1/2 3.9314 0.0006
C7 ...H11B -x+1/2,-y+1,+z+1/2 3.7089 0.0005
C7 ...H11C -x+1/2,-y+1,+z-1/2 3.4468 0.0005
H7 ...O2 -x+1/2,-y+1,+z-1/2 2.6589 0.0004
H7 ...O2 -x+3/4,+y+1/4,+z-1/4 3.3575 0.0005
H7 ...O1 -x+3/4,+y+1/4,+z-1/4 3.5963 0.0006
H7 ...N3 -x+1/2,-y+1,+z-1/2 3.6077 0.0007
H7 ...N3 -x+1/2,-y+1,+z+1/2 3.6752 0.0007
H7 ...C2 -x+1/2,-y+1,+z-1/2 3.4222 0.0006
H7 ...H2 x-1/4,-y+1/4+1,+z-1/4 3.9591 0.0005
H7 ...C5 -x+1/2,-y+1,+z-1/2 3.8508 0.0006
H7 ...C5 -x+1/2,-y+1,+z+1/2 3.9222 0.0006
H7 ...C9 -x+1/2,-y+1,+z-1/2 3.9435 0.0006
H7 ...H9 -x+1/2,-y+1,+z-1/2 3.8134 0.0006
H7 ...H9 -x+1/2,-y+1,+z+1/2 3.9632 0.0006
H7 ...C3 -x+1/2,-y+1,+z-1/2 3.3680 0.0006
H7 ...H3 -x+1/2,-y+1,+z-1/2 3.1140 0.0006
H7 ...C1 -x+1/2,-y+1,+z-1/2 3.2610 0.0005
H7 ...C1 -x+3/4,+y+1/4,+z-1/4 3.6384 0.0006
H7 ...C10 -x+1/2,-y+1,+z-1/2 3.5245 0.0007
H7 ...C10 -x+1/2,-y+1,+z+1/2 3.4987 0.0007
H7 ...H10A -x+1/2,-y+1,+z-1/2 3.8436 0.0006
H7 ...H10A -x+1/2,-y+1,+z+1/2 3.8294 0.0006
H7 ...H10B -x+1/2,-y+1,+z-1/2 2.7830 0.0005
H7 ...H10C -x+1/2,-y+1,+z+1/2 2.7093 0.0005
H7 ...H11A -x+1/4,+y+1/4,+z+1/4 3.4607 0.0004
H7 ...H11B -x+1/4,+y+1/4,+z+1/4 3.8983 0.0006
H7 ...H11C -x+1/2,-y+1,+z-1/2 3.8679 0.0006
C10 ...O2 x-1/4,-y+3/4,+z-3/4 3.6865 0.0005
C10 ...O1 x-1/4,-y+3/4,+z+1/4 3.6174 0.0005
C10 ...N2 -x+1/2,-y+1,+z-1/2 3.8566 0.0006
C10 ...H2 -x+1/2,-y+1,+z-1/2 3.7925 0.0006
C10 ...H2 -x+3/4,+y-1/4,+z+1/4 3.7731 0.0005
C10 ...H3 x,+y,+z-1 3.9964 0.0006
C10 ...H3 x-1/4,-y+3/4,+z-3/4 3.3223 0.0005
C10 ...C7 -x+1/2,-y+1,+z-1/2 3.6778 0.0006
C10 ...C7 -x+1/2,-y+1,+z+1/2 3.7753 0.0007
C10 ...H7 -x+1/2,-y+1,+z-1/2 3.4987 0.0007
C10 ...H7 -x+1/2,-y+1,+z+1/2 3.5245 0.0007
C10 ...C11 x+1/4,-y+3/4,+z-1/4 3.5729 0.0004
C10 ...H11A x+1/4,-y+3/4,+z-1/4 3.0501 0.0004
C10 ...H11B x+1/4,-y+3/4,+z-1/4 3.9119 0.0005
C10 ...H11C x+1/4,-y+3/4,+z-1/4 3.2811 0.0005
H10A ...O2 x-1/4,-y+3/4,+z-3/4 3.1790 0.0005
H10A ...O1 x-1/4,-y+3/4,+z+1/4 2.9709 0.0004
H10A ...C2 x-1/4,-y+3/4,+z-3/4 3.8424 0.0005
H10A ...H2 -x+1/2,-y+1,+z-1/2 3.7311 0.0006
H10A ...H2 -x+3/4,+y-1/4,+z+1/4 3.7326 0.0005
H10A ...H8 -x+3/4,+y-1/4,+z+1/4 3.4410 0.0004
H10A ...C3 x-1/4,-y+3/4,+z-3/4 3.1348 0.0005
H10A ...H3 x-1/4,-y+3/4,+z-3/4 2.3859 0.0004
H10A ...C1 x-1/4,-y+3/4,+z-3/4 3.7765 0.0006
H10A ...H7 -x+1/2,-y+1,+z-1/2 3.8294 0.0006
H10A ...H7 -x+1/2,-y+1,+z+1/2 3.8436 0.0006
H10A ...H10C x-1/4,-y+3/4,+z+1/4 3.9045 0.0007
H10A ...C11 x+1/4,-y+3/4,+z-1/4 3.3816 0.0005
H10A ...H11A x+1/4,-y+3/4,+z-1/4 3.1062 0.0005
H10A ...H11B x+1/4,-y+3/4,+z-1/4 3.6040 0.0004
H10A ...H11C x+1/4,-y+3/4,+z-1/4 2.9296 0.0004
H10B ...O1 x-1/4,-y+3/4,+z+1/4 3.4744 0.0004
H10B ...N2 -x+1/2,-y+1,+z+1/2 3.7511 0.0005
H10B ...N2 -x+3/4,+y-1/4,+z+1/4 3.7920 0.0005
H10B ...H2 -x+1/2,-y+1,+z+1/2 3.7906 0.0005
H10B ...H2 -x+3/4,+y-1/4,+z+1/4 3.0972 0.0004
H10B ...H8 -x+3/4,+y-1/4,+z+1/4 3.6846 0.0007
H10B ...C6 -x+1/2,-y+1,+z+1/2 3.8196 0.0005
H10B ...H6 -x+1/2,-y+1,+z+1/2 3.9103 0.0006
H10B ...H3 x-1/4,-y+3/4,+z-3/4 3.8832 0.0005
H10B ...C7 -x+1/2,-y+1,+z+1/2 3.1931 0.0005
H10B ...H7 -x+1/2,-y+1,+z+1/2 2.7830 0.0005
H10B ...C11 x+1/4,-y+3/4,+z-1/4 3.7386 0.0005
H10B ...H11A x+1/4,-y+3/4,+z-1/4 3.2193 0.0004
H10B ...H11C x+1/4,-y+3/4,+z-1/4 3.3510 0.0005
H10C ...O2 x-1/4,-y+3/4,+z-3/4 3.5850 0.0005
H10C ...N2 -x+1/2,-y+1,+z-1/2 3.4865 0.0005
H10C ...H2 -x+1/2,-y+1,+z-1/2 3.4751 0.0005
H10C ...H2 -x+3/4,+y-1/4,+z+1/4 3.9829 0.0005
H10C ...C6 -x+1/2,-y+1,+z-1/2 3.7309 0.0005
H10C ...H6 -x+1/2,-y+1,+z-1/2 3.8831 0.0006
H10C ...C3 x,+y,+z-1 3.8265 0.0005
H10C ...H3 x,+y,+z-1 3.1276 0.0005
H10C ...H3 x-1/4,-y+3/4,+z-3/4 3.6258 0.0006
H10C ...C7 -x+1/2,-y+1,+z-1/2 3.0445 0.0005
H10C ...H7 -x+1/2,-y+1,+z-1/2 2.7093 0.0005
H10C ...H10A x+1/4,-y+3/4,+z-1/4 3.9045 0.0007
H10C ...C11 x+1/4,-y+3/4,+z-1/4 3.0646 0.0004
H10C ...H11A x+1/4,-y+3/4,+z-1/4 2.3843 0.0003
H10C ...H11B x+1/4,-y+3/4,+z-1/4 3.3675 0.0005
H10C ...H11C x+1/4,-y+3/4,+z-1/4 3.0303 0.0005
C11 ...O2 x-1/4,-y+3/4,+z-3/4 3.4390 0.0005
C11 ...O1 x-1/4,-y+3/4,+z+1/4 3.9000 0.0005
C11 ...C2 x-1/2,+y,+z-1/2 3.7872 0.0006
C11 ...N2 -x+1/2,-y+1,+z-1/2 3.5133 0.0007
C11 ...N2 -x+1/2,-y+1,+z+1/2 3.4990 0.0007
C11 ...H2 -x+1/2,-y+1,+z-1/2 3.4469 0.0007
C11 ...H2 -x+1/2,-y+1,+z+1/2 3.5048 0.0007
C11 ...C8 -x+1/2,-y+1,+z-1/2 3.6853 0.0007
C11 ...C8 -x+1/2,-y+1,+z+1/2 3.7139 0.0007
C11 ...H8 -x+1/2,-y+1,+z-1/2 3.7356 0.0006
C11 ...H8 -x+1/2,-y+1,+z+1/2 3.8616 0.0007
C11 ...C3 x-1/2,+y,+z-1/2 3.7461 0.0007
C11 ...H3 x-1/2,+y,+z-1/2 3.8447 0.0007
C11 ...H3 x-1/4,-y+3/4,+z-3/4 3.6123 0.0007
C11 ...C7 -x+1/2,-y+1,+z+1/2 3.9314 0.0006
C11 ...C10 x-1/4,-y+3/4,+z+1/4 3.5729 0.0004
C11 ...H10A x-1/4,-y+3/4,+z+1/4 3.3816 0.0005
C11 ...H10B x-1/4,-y+3/4,+z+1/4 3.7386 0.0005
C11 ...H10C x-1/4,-y+3/4,+z+1/4 3.0646 0.0004
H11A ...O2 x-1/4,-y+3/4,+z-3/4 2.9445 0.0005
H11A ...O1 x-1/4,-y+3/4,+z+1/4 3.2518 0.0004
H11A ...N2 -x+1/2,-y+1,+z-1/2 3.7355 0.0006
H11A ...N2 -x+1/2,-y+1,+z+1/2 3.7578 0.0007
H11A ...H2 -x+1/2,-y+1,+z-1/2 3.4472 0.0007
H11A ...H2 -x+1/2,-y+1,+z+1/2 3.5430 0.0007
H11A ...C3 x-1/4,-y+3/4,+z-3/4 3.6208 0.0006
H11A ...H3 x-1/4,-y+3/4,+z-3/4 2.7110 0.0005
H11A ...H7 -x+1/4,+y-1/4,+z-1/4 3.4607 0.0004
H11A ...C10 x-1/4,-y+3/4,+z+1/4 3.0501 0.0004
H11A ...H10A x-1/4,-y+3/4,+z+1/4 3.1062 0.0005
H11A ...H10B x-1/4,-y+3/4,+z+1/4 3.2193 0.0004
H11A ...H10C x-1/4,-y+3/4,+z+1/4 2.3843 0.0003
H11B ...N1 x-1/2,+y,+z-1/2 3.5156 0.0010
H11B ...N1 -x+1/2,-y+1,+z-1/2 3.5156 0.0010
H11B ...O2 x-1/2,+y,+z-1/2 3.9539 0.0007
H11B ...O2 x-1/4,-y+3/4,+z-3/4 3.2140 0.0004
H11B ...O1 x-1/2,+y,+z-1/2 3.5595 0.0005
H11B ...C2 x-1/2,+y,+z-1/2 3.0922 0.0006
H11B ...N2 -x+1/2,-y+1,+z-1/2 2.9193 0.0005
H11B ...H2 -x+1/2,-y+1,+z-1/2 2.9133 0.0005
H11B ...C8 -x+1/2,-y+1,+z-1/2 2.8577 0.0005
H11B ...H8 -x+1/2,-y+1,+z-1/2 2.8128 0.0005
H11B ...C9 -x+1/2,-y+1,+z-1/2 3.6081 0.0005
H11B ...C3 x-1/2,+y,+z-1/2 3.3614 0.0005
H11B ...H3 x-1/2,+y,+z-1/2 3.6053 0.0006
H11B ...C1 x-1/2,+y,+z-1/2 3.3256 0.0006
H11B ...C4 x-1/2,+y,+z-1/2 3.9528 0.0005
H11B ...C4 -x+1/2,-y+1,+z-1/2 3.9528 0.0005
H11B ...C7 -x+1/2,-y+1,+z-1/2 3.7089 0.0005
H11B ...H7 -x+1/4,+y-1/4,+z-1/4 3.8983 0.0006
H11B ...C10 x-1/4,-y+3/4,+z+1/4 3.9119 0.0005
H11B ...H10A x-1/4,-y+3/4,+z+1/4 3.6040 0.0004
H11B ...H10C x-1/4,-y+3/4,+z+1/4 3.3675 0.0005
H11C ...O1 x-1/4,-y+3/4,+z+1/4 3.8831 0.0006
H11C ...C2 x-1/2,+y,+z-1/2 3.6262 0.0005
H11C ...N2 -x+1/2,-y+1,+z+1/2 2.7888 0.0005
H11C ...H2 -x+1/2,-y+1,+z+1/2 2.8497 0.0005
H11C ...C8 -x+1/2,-y+1,+z+1/2 2.8199 0.0005
H11C ...H8 -x+1/2,-y+1,+z+1/2 2.9088 0.0005
H11C ...C9 -x+1/2,-y+1,+z+1/2 3.5012 0.0005
H11C ...H9 -x+1/2,-y+1,+z+1/2 3.9489 0.0006
H11C ...C3 x-1/2,+y,+z-1/2 3.2464 0.0006
H11C ...H3 x-1/2,+y,+z-1/2 3.2931 0.0007
H11C ...C4 x-1/2,+y,+z-1/2 3.5530 0.0005
H11C ...C4 -x+1/2,-y+1,+z-1/2 3.5530 0.0005
H11C ...H4 x-1/2,+y,+z-1/2 3.7782 0.0005
H11C ...H4 -x+1/2,-y+1,+z-1/2 3.7782 0.0005
H11C ...C7 -x+1/2,-y+1,+z+1/2 3.4468 0.0005
H11C ...H7 -x+1/2,-y+1,+z+1/2 3.8679 0.0006
H11C ...C10 x-1/4,-y+3/4,+z+1/4 3.2811 0.0005
H11C ...H10A x-1/4,-y+3/4,+z+1/4 2.9296 0.0004
H11C ...H10B x-1/4,-y+3/4,+z+1/4 3.3510 0.0005
H11C ...H10C x-1/4,-y+3/4,+z+1/4 3.0303 0.0005
Number of contacts: 524
,for (L) S10. Possible hydrogen bonds
Donor-H Donor...Acceptor H...Acceptor Donor-H......Acceptor C8 -H8 C8 ...N1 ( 0) H8 ...N1 ( 0) C8 -H8 ...N1 ( 0) 0.930(.000) 3.520(.002) 2.978(.002) 118.62( 0.01) 1.080 2.909 116.03 (**) C9 -H9 C9 ...O1 ( 0) H9 ...O1 ( 0) C9 -H9 ...O1 ( 0) 0.930(.000) 3.645(.001) 2.734(.000) 166.60( 0.01) 1.080 2.588 165.83 (**) C3 -H3 C3 ...O2 ( 0) H3 ...O2 ( 0) C3 -H3 ...O2 ( 0) 0.930(.000) 2.774(.000) 2.493(.000) 97.58( 0.01) 1.080 2.478 94.15 (**) C10 -H10B C10 ...O2 ( 0) H10B ...O2 ( 0) C10 -H10B ...O2 ( 0) 0.960(.000) 3.552(.001) 2.620(.000) 163.55( 0.01) 1.080 2.506 162.77 (**) C10 -H10B C10 ...O1 ( 0) H10B ...O1 ( 0) C10 -H10B ...O1 ( 0) 0.960(.000) 3.513(.001) 2.859(.001) 126.17( 0.01) 1.080 2.790 124.19 (**) N2 -H2 N2 ...O1 ( 1) H2 ...O1 ( 1) N2 -H2 ...O1 ( 1) 0.860(.000) 3.597(.001) 2.882(.000) 141.74( 0.01) 1.030 2.751 139.55 (**) N2 -H2 N2 ...O2 ( 1) H2 ...O2 ( 1) N2 -H2 ...O2 ( 1) 0.860(.000) 2.620(.000) 1.795(.000) 160.05( 0.01) 1.030 1.636 158.01 (**) C8 -H8 C8 ...O1 ( 2) H8 ...O1 ( 2) C8 -H8 ...O1 ( 2) 0.930(.000) 3.289(.001) 2.371(.000) 169.19( 0.01) 1.080 2.224 168.47 (**) C7 -H7 C7 ...O2 ( 3) H7 ...O2 ( 3) C7 -H7 ...O2 ( 3) 0.930(.000) 3.526(.001) 2.659(.000) 155.46( 0.01) 1.080 2.523 154.04 (**) C11 -H11B C11 ...N2 ( 3) H11B ...N2 ( 3) C11 -H11B ...N2 ( 3) 0.960(.000) 3.513(.001) 2.919(.001) 121.15( 0.01) 1.080 2.859 119.09 (**) C10 -H10A C10 ...O1 ( 4) H10A ...O1 ( 4) C10 -H10A ...O1 ( 4) 0.960(.000) 3.617(.000) 2.971(.000) 125.81( 0.01) 1.080 2.902 123.89 (**) C11 -H11A C11 ...O2 ( 5) H11A ...O2 ( 5) C11 -H11A ...O2 ( 5) 0.960(.000) 3.439(.001) 2.945(.001) 113.29( 0.01) 1.080 2.899 111.11 (**) C11 -H11C C11 ...N2 ( 6) H11C ...N2 ( 6) C11 -H11C ...N2 ( 6) 0.960(.000) 3.499(.001) 2.789(.000) 131.44( 0.01) 1.080 2.711 129.54 (**)
C11 -H11A C11 ...O2 ( 5) H11A ...O2 ( 5) C11 -H11A ...O2 ( 5) 0.960(.000) 3.439(.001) 2.945(.001) 113.29( 0.01) 1.080 2.899 111.11 (**) C11 -H11C C11 ...N2 ( 6) H11C ...N2 ( 6) C11 -H11C ...N2 ( 6) 0.960(.000) 3.499(.001) 2.789(.000) 131.44( 0.01) 1.080 2.711 129.54 (**) Number of possible hydrogen bonds 13 (**) Values normalized following G.A.Jeffrey & L.Lewis, Carbohydr.Res. (1978).60,179; R.Taylor, O.Kennard, Acta Cryst.(1983).B39,133. Equivalent positions: ( 0) x,y,z ( 1) -x+3/4,+y+1/4,+z-1/4 ( 2) -x+1,-y+1,+z ( 3) -x+1/2,-y+1,+z-1/2 ( 4) x-1/4,-y+3/4,+z+1/4 ( 5) x-1/4,-y+3/4,+z-3/4 ( 6) -x+1/2,-y+1,+z+1/2
II) Crystal data and structural refinement for compound (1)
S11.Atomic coordinates, for (1)
Atom X/a Y/b Z/c
La1 0.93595( 0) 0.08878( 0) 0.81979( 0)
O1 1.09488( 0) 0.08133( 0) 0.98236( 0)
O3 0.88622( 0) 0.30750( 0) 0.70502( 0)
O7 0.85643( 0) 0.01137( 0) 0.63245( 0)
O5 0.78851( 0) 0.17408( 0) 0.99288( 0)
C13 0.64041( 0) 0.06137( 0) 0.70492( 0)
O8 0.70823( 0) -0.01004( 0) 0.50701( 0)
N2 0.68656( 0) 0.10091( 0) 0.80253( 0)
O9 1.10939( 0) 0.15247( 0) 0.62696( 0)
O10 1.11012( 0) -0.09093( 0) 0.78792( 0)
N1 1.05110( 0) 0.30687( 0) 0.86758( 0)
C8 0.66734( 0) 0.19302( 0) 0.99809( 0)
O2 1.18898( 0) 0.16296( 0) 1.12462( 0)
O11 1.00651( 0) 0.22571( 0) 0.40321( 0)
C1 1.14109( 0) 0.17520( 0) 1.02717( 0)
C6 1.02910( 0) 0.41967( 0) 0.80491( 0)
O4 0.91529( 0) 0.51573( 0) 0.64644( 0)
O6 0.60003( 0) 0.24950( 0) 1.07562( 0)
C19 0.55864( 0) 0.43023( 0) 0.34481( 0)
C14 0.74250( 0) 0.01686( 0) 0.60508( 0)
C7 0.93650( 0) 0.41401( 0) 0.71102( 0)
N3 0.75865( 0) 0.46662( 0) 0.47933( 0)
C15 0.61369( 0) 0.55242( 0) 0.34662( 0)
H15 0.58297( 0) 0.62331( 0) 0.30105( 0)
N4 0.45738( 0) 0.41512( 0) 0.28599( 0)
C4 1.17102( 0) 0.52807( 0) 0.91196( 0)
H4 1.21314( 0) 0.60188( 0) 0.92501( 0)
C10 0.47182( 0) 0.14254( 0) 0.89530( 0)
H10 0.41630( 0) 0.17043( 0) 0.96129( 0)
C12 0.50894( 0) 0.06009( 0) 0.69733( 0)
H12 0.47871( 0) 0.03333( 0) 0.62816( 0)
C18 0.61633( 0) 0.32737( 0) 0.41090( 0)
H18 0.58723( 0) 0.24417( 0) 0.40999( 0)
C9 0.60499( 0) 0.14303( 0) 0.89496( 0)
C16 0.71066( 0) 0.56730( 0) 0.41402( 0)
H16 0.74458( 0) 0.64859( 0) 0.41508( 0)
C2 1.12971( 0) 0.30434( 0) 0.95465( 0)
C17 0.71382( 0) 0.34897( 0) 0.47566( 0)
H17 0.75040( 0) 0.27989( 0) 0.51866( 0)
C3 1.19151( 0) 0.41299( 0) 0.97903( 0)
H3 1.24591( 0) 0.40804( 0) 1.03974( 0)
C11 0.42410( 0) 0.09953( 0) 0.79508( 0)
H11 0.33556( 0) 0.09717( 0) 0.79345( 0)
C5 1.08666( 0) 0.53253( 0) 0.82459( 0)
H5 1.06898( 0) 0.60975( 0) 0.78001( 0)
C21 0.39109( 0) 0.29191( 0) 0.29559( 0)
H21A 0.44296( 0) 0.23541( 0) 0.24604( 0)
H21B 0.30939( 0) 0.30424( 0) 0.26588( 0)
H21C 0.37734( 0) 0.25510( 0) 0.38117( 0)
C20 0.41259( 0) 0.51842( 0) 0.20348( 0)
H20A 0.33928( 0) 0.48968( 0) 0.17003( 0)
H20B 0.38833( 0) 0.58977( 0) 0.24935( 0)
H20C 0.48050( 0) 0.54419( 0) 0.13643( 0)
H3A 0.81659( 0) 0.48699( 0) 0.52649( 0)
H10A 1.15237( 0) -0.11757( 0) 0.84689( 0)
H10B 1.11758( 0) -0.13646( 0) 0.73548( 0)
H9A 1.16837( 0) 0.10519( 0) 0.59662( 0)
H9B 1.07291( 0) 0.18043( 0) 0.57560( 0)
H11A 1.06758( 0) 0.16197( 0) 0.38867( 0)
H11B 1.03837( 0) 0.29778( 0) 0.37546( 0)
S12. Orthogonal coordinates (Angstrom), for (1)
Orthogonalization matrix:
a b cosgamma c cosbeta 10.46730 0.08037 1.56849
0 b singamma -c sinbeta cosalpha* 0.00000 10.51369 1.20647
0 0 c sinbeta sinalpha* 0.00000 0.00000 10.71552
Atom X Y Z
La1 11.0898(0.0002) 1.9225(0.0001) 8.7845(0.0001)
O1 13.0078(0.0002) 2.0403(0.0001) 10.5265(0.0001)
O3 10.4069(0.0002) 4.0835(0.0001) 7.5547(0.0001)
O7 9.9574(0.0002) 0.8826(0.0001) 6.7770(0.0001)
O5 9.8249(0.0002) 3.0281(0.0001) 10.6392(0.0001)
C13 7.8140(0.0002) 1.4957(0.0001) 7.5536(0.0001)
O8 8.2077(0.0002) 0.5061(0.0001) 5.4329(0.0001)
N2 8.4533(0.0002) 2.0292(0.0001) 8.5995(0.0001)
O9 12.6080(0.0002) 2.3594(0.0001) 6.7182(0.0001)
O10 12.8485(0.0002) -0.0054(0.0001) 8.4430(0.0001)
N1 12.3876(0.0002) 4.2730(0.0001) 9.2966(0.0001)
C8 8.5663(0.0002) 3.2335(0.0001) 10.6951(0.0001)
O2 14.2225(0.0002) 3.0701(0.0001) 12.0509(0.0001)
O11 11.1860(0.0002) 2.8595(0.0001) 4.3206(0.0001)
C1 13.5693(0.0002) 3.0812(0.0001) 11.0067(0.0001)
C6 12.0681(0.0002) 5.3834(0.0001) 8.6250(0.0001)
O4 10.6360(0.0002) 6.2021(0.0001) 6.9269(0.0001)
O6 7.9878(0.0002) 3.9209(0.0001) 11.5258(0.0001)
C19 6.4229(0.0002) 4.9393(0.0001) 3.6948(0.0001)
C14 8.7224(0.0002) 0.9073(0.0001) 6.4837(0.0001)
C7 10.9511(0.0002) 5.2106(0.0001) 7.6189(0.0001)
N3 8.7303(0.0002) 5.4842(0.0001) 5.1363(0.0001)
C15 7.0117(0.0002) 6.2262(0.0001) 3.7142(0.0001)
H15 6.6244(0.0002) 6.9165(0.0001) 3.2259(0.0001)
N4 5.2695(0.0002) 4.7095(0.0001) 3.0645(0.0001)
C4 13.7303(0.0002) 6.6522(0.0001) 9.7721(0.0001)
H4 14.1975(0.0002) 7.4440(0.0001) 9.9120(0.0001)
C10 6.3544(0.0002) 2.5788(0.0001) 9.5936(0.0001)
H10 5.8790(0.0002) 2.9516(0.0001) 10.3007(0.0001)
C12 6.4258(0.0002) 1.4731(0.0001) 7.4723(0.0001)
H12 5.9987(0.0002) 1.1083(0.0001) 6.7311(0.0001)
C18 7.1221(0.0002) 3.9376(0.0001) 4.4030(0.0001)
H18 6.8094(0.0002) 3.0618(0.0001) 4.3933(0.0001)
C9 7.7478(0.0002) 2.5835(0.0001) 9.5900(0.0001)
C16 8.1337(0.0002) 6.4639(0.0001) 4.4364(0.0001)
H16 8.4969(0.0002) 7.3199(0.0001) 4.4478(0.0001)
C2 13.3468(0.0002) 4.3515(0.0001) 10.2296(0.0001)
C17 8.2459(0.0002) 4.2428(0.0001) 5.0969(0.0001)
H17 8.6907(0.0002) 3.5684(0.0001) 5.5577(0.0001)
C3 14.0407(0.0002) 5.5232(0.0001) 10.4908(0.0001)
H3 14.7049(0.0002) 5.5444(0.0001) 11.1414(0.0001)
C11 5.6943(0.0002) 2.0057(0.0001) 8.5197(0.0001)
H11 4.7647(0.0002) 1.9789(0.0001) 8.5022(0.0001)
C5 12.7106(0.0002) 6.5937(0.0001) 8.8359(0.0001)
H5 12.4618(0.0002) 7.3518(0.0001) 8.3582(0.0001)
C21 4.5807(0.0002) 3.4257(0.0001) 3.1674(0.0001)
H21A 5.0414(0.0002) 2.7719(0.0001) 2.6364(0.0001)
H21B 3.6800(0.0002) 3.5195(0.0001) 2.8490(0.0001)
H21C 4.5681(0.0002) 3.1419(0.0001) 4.0844(0.0001)
C20 4.6795(0.0002) 5.6960(0.0001) 2.1804(0.0001)
H20A 3.8574(0.0002) 5.3535(0.0001) 1.8220(0.0001)
H20B 4.5033(0.0002) 6.5015(0.0001) 2.6719(0.0001)
H20C 5.2873(0.0002) 5.8860(0.0001) 1.4619(0.0001)
H3A 9.4124(0.0002) 5.7553(0.0001) 5.6416(0.0001)
H10A 13.3811(0.0002) -0.2143(0.0001) 9.0749(0.0001)
H10B 12.8407(0.0002) -0.5474(0.0001) 7.8811(0.0001)
H9A 13.1739(0.0002) 1.8257(0.0001) 6.3931(0.0001)
H9B 12.1478(0.0002) 2.5914(0.0001) 6.1679(0.0001)
H11A 11.7973(0.0002) 2.1718(0.0001) 4.1648(0.0001)
H11B 11.4818(0.0002) 3.5837(0.0001) 4.0232(0.0001)
S13. Displacement parameters, U(I,J)x10**4
exp(-2*pi**2(U11*h**2*(a*)**2+...+2*U12*h*k*(a*)*(b*)+...)), for (1)
Atom U11 U22 U33 U23 U13 U12
La1 192( 0) 212( 0) 242( 0) -65( 0) -76( 0) 10( 0)
O1 311( 0) 221( 0) 387( 0) -40( 0) -149( 0) -35( 0)
O3 340( 0) 277( 0) 398( 0) -37( 0) -175( 0) -19( 0)
O7 249( 0) 443( 0) 330( 0) -145( 0) -75( 0) 10( 0)
O5 284( 0) 362( 0) 315( 0) -129( 0) -90( 0) 53( 0)
C13 258( 0) 261( 0) 306( 0) -43( 0) -89( 0) 0( 0)
O8 405( 0) 788( 0) 412( 0) -322( 0) -200( 0) 97( 0)
N2 233( 0) 216( 0) 293( 0) -38( 0) -60( 0) 0( 0)
O9 336( 0) 419( 0) 326( 0) -46( 0) -37( 0) 22( 0)
O10 466( 0) 458( 0) 386( 0) -154( 0) -152( 0) 165( 0)
N1 217( 0) 240( 0) 246( 0) -58( 0) -58( 0) 9( 0)
C8 286( 0) 315( 0) 325( 0) -113( 0) -3( 0) -22( 0)
O2 501( 0) 398( 0) 441( 0) 1( 0) -306( 0) -43( 0)
O11 662( 0) 417( 0) 578( 0) -16( 0) -100( 0) 117( 0)
C1 207( 0) 278( 0) 317( 0) -26( 0) -86( 0) -19( 0)
C6 257( 0) 241( 0) 262( 0) -49( 0) -51( 0) -2( 0)
O4 586( 0) 305( 0) 547( 0) 82( 0) -330( 0) -65( 0)
O6 349( 0) 999( 0) 663( 0) -557( 0) 35( 0) 22( 0)
C19 291( 0) 389( 0) 271( 0) -70( 0) -37( 0) -4( 0)
C14 301( 0) 329( 0) 296( 0) -72( 0) -94( 0) 10( 0)
C7 281( 0) 284( 0) 282( 0) -17( 0) -88( 0) 18( 0)
N3 365( 0) 601( 0) 392( 0) -48( 0) -159( 0) -51( 0)
C15 360( 0) 362( 0) 366( 0) -18( 0) -78( 0) 2( 0)
H15 *****( 0)
N4 351( 0) 495( 0) 452( 0) -138( 0) -128( 0) -41( 0)
C4 550( 0) 279( 0) 443( 0) -41( 0) -195( 0) -130( 0)
H4 *****( 0)
C10 216( 0) 440( 0) 520( 0) -139( 0) 4( 0) 1( 0)
H10 *****( 0)
C12 285( 0) 423( 0) 439( 0) -69( 0) -156( 0) -3( 0)
H12 *****( 0)
C18 431( 0) 331( 0) 530( 0) 4( 0) -90( 0) -37( 0)
H18 *****( 0)
C9 235( 0) 238( 0) 333( 0) -62( 0) -35( 0) -11( 0)
C16 381( 0) 439( 0) 412( 0) -101( 0) -64( 0) -66( 0)
H16 *****( 0)
C2 248( 0) 246( 0) 277( 0) -59( 0) -73( 0) -15( 0)
C17 452( 0) 552( 0) 428( 0) 93( 0) -137( 0) 60( 0)
H17 *****( 0)
C3 442( 0) 329( 0) 392( 0) -58( 0) -207( 0) -81( 0)
H3 *****( 0)
C11 204( 0) 511( 0) 584( 0) -114( 0) -94( 0) -11( 0)
H11 *****( 0)
C5 432( 0) 225( 0) 372( 0) -18( 0) -99( 0) -33( 0)
H5 *****( 0)
C21 448( 0) 708( 0) 561( 0) -240( 0) -10( 0) -212( 0)
H21A *****( 0)
H21B *****( 0)
H21C *****( 0)
C20 588( 0) 898( 0) 759( 0) 24( 0) -434( 0) -21( 0)
H20A *****( 0)
H20B *****( 0)
H20C *****( 0)
H3A 646( 0)
H10A 908( 0)
H10B 793( 0)
H9A 480( 0)
H9B 415( 0)
H11A 1678( 0)
H11B 1122( 0)
S14. Principal axes of the thermal ellipsoids, Uequiv. (x10**4 A**2) and
Bequiv.(A**2), for (1)
Atom R1 R2 R3 Uequiv. Bequiv. Rmax/Rmin
La1 278( 0) 196( 0) 150( 0) 208( 0) 1.64(0.00) 1.85
O1 446( 0) 263( 0) 179( 0) 296( 0) 2.34(0.00) 2.48
O3 483( 0) 284( 0) 212( 0) 326( 0) 2.58(0.00) 2.27
O7 493( 0) 279( 0) 217( 0) 330( 0) 2.60(0.00) 2.27
O5 441( 0) 260( 0) 226( 0) 309( 0) 2.44(0.00) 1.95
C13 330( 0) 262( 0) 216( 0) 269( 0) 2.13(0.00) 1.53
O8 913( 0) 409( 0) 185( 0) 502( 0) 3.96(0.00) 4.94
N2 297( 0) 226( 0) 209( 0) 244( 0) 1.93(0.00) 1.42
O9 423( 0) 343( 0) 318( 0) 361( 0) 2.85(0.00) 1.33
O10 656( 0) 313( 0) 292( 0) 420( 0) 3.32(0.00) 2.25
N1 276( 0) 221( 0) 192( 0) 229( 0) 1.81(0.00) 1.44
C8 415( 0) 273( 0) 233( 0) 307( 0) 2.42(0.00) 1.78
O2 704( 0) 386( 0) 189( 0) 427( 0) 3.37(0.00) 3.72
O11 709( 0) 590( 0) 364( 0) 555( 0) 4.38(0.00) 1.95
C1 334( 0) 279( 0) 176( 0) 263( 0) 2.08(0.00) 1.90
C6 276( 0) 257( 0) 219( 0) 250( 0) 1.98(0.00) 1.26
O4 834( 0) 317( 0) 241( 0) 464( 0) 3.66(0.00) 3.45
O6 1291( 0) 411( 0) 235( 0) 646( 0) 5.10(0.00) 5.49
C19 396( 0) 290( 0) 258( 0) 315( 0) 2.48(0.00) 1.53
C14 363( 0) 312( 0) 228( 0) 301( 0) 2.38(0.00) 1.59
C7 324( 0) 293( 0) 220( 0) 279( 0) 2.20(0.00) 1.47
N3 620( 0) 462( 0) 246( 0) 443( 0) 3.49(0.00) 2.52
C15 398( 0) 360( 0) 326( 0) 362( 0) 2.86(0.00) 1.22
N4 553( 0) 447( 0) 258( 0) 419( 0) 3.31(0.00) 2.14
C4 657( 0) 383( 0) 193( 0) 411( 0) 3.25(0.00) 3.41
C10 581( 0) 381( 0) 211( 0) 391( 0) 3.09(0.00) 2.75
C12 480( 0) 419( 0) 212( 0) 370( 0) 2.93(0.00) 2.27
C18 554( 0) 428( 0) 315( 0) 432( 0) 3.41(0.00) 1.76
C9 341( 0) 244( 0) 215( 0) 267( 0) 2.10(0.00) 1.58
C16 505( 0) 406( 0) 306( 0) 406( 0) 3.20(0.00) 1.65
C2 299( 0) 264( 0) 191( 0) 251( 0) 1.98(0.00) 1.57
C17 672( 0) 496( 0) 278( 0) 482( 0) 3.80(0.00) 2.42
C3 566( 0) 362( 0) 186( 0) 371( 0) 2.93(0.00) 3.05
C11 606( 0) 479( 0) 190( 0) 425( 0) 3.36(0.00) 3.19
C5 456( 0) 345( 0) 219( 0) 340( 0) 2.68(0.00) 2.08
C21 923( 0) 471( 0) 299( 0) 564( 0) 4.46(0.00) 3.09
C20 1072( 0) 831( 0) 269( 0) 724( 0) 5.72(0.00) 3.99
S15. Bond distances (Angstrom), for (1)
uncorrected lower upper riding non-correlated
distance bound bound motion motion
La1 - O1 2.5937( 4) 2.5940 2.6364 2.5974 2.6152
La1 - O3 2.5786( 4) 2.5794 2.6199 2.5844 2.5997
La1 - O7 2.5286( 4) 2.5293 2.5758 2.5345 2.5526
La1 - O5 2.5025( 3) 2.5032 2.5442 2.5078 2.5237
La1 - N2 2.6452( 5) 2.6452 2.6814 2.6462 2.6633
La1 - O9 2.6010( 4) 2.6024 2.6422 2.6086 2.6223
La1 - O10 2.6318( 4) 2.6338 2.6827 2.6419 2.6582
La1 - N1 2.7335( 4) 2.7335 2.7672 2.7340 2.7503
O1 - C1 1.2765( 2) 1.2769 1.3737 1.2824 1.3253
O3 - C7 1.2532( 2) 1.2538 1.3543 1.2607 1.3040
O7 - C14 1.2696( 2) 1.2698 1.3793 1.2742 1.3246
O5 - C8 1.2765( 3) 1.2765 1.3767 1.2782 1.3266
C13 - N2 1.3369( 2) 1.3370 1.4156 1.3399 1.3763
C13 - C14 1.5219( 2) 1.5220 1.5924 1.5248 1.5572
C13 - C12 1.3907( 3) 1.3918 1.4930 1.4014 1.4424
O8 - C14 1.2370( 2) 1.2414 1.3925 1.2631 1.3170
N2 - C9 1.3364( 2) 1.3365 1.4102 1.3390 1.3733
O9 - H9A 0.8431( 1)
O9 - H9B 0.7540( 1)
O10 - H10A 0.8524( 1)
O10 - H10B 0.7807( 1)
N1 - C6 1.3364( 2) 1.3364 1.4054 1.3385 1.3709
N1 - C2 1.3404( 2) 1.3405 1.4166 1.3422 1.3785
C8 - O6 1.2236( 2) 1.2329 1.4085 1.2652 1.3207
C8 - C9 1.5210( 2) 1.5212 1.5973 1.5246 1.5592
O2 - C1 1.2317( 2) 1.2352 1.3585 1.2528 1.2969
O11 - H11A 0.9332( 1)
O11 - H11B 0.8369( 1)
C1 - C2 1.5056( 2) 1.5056 1.5713 1.5066 1.5384
C6 - C7 1.5132( 2) 1.5133 1.5869 1.5163 1.5501
C6 - C5 1.3864( 2) 1.3873 1.4796 1.3955 1.4334
O4 - C7 1.2495( 2) 1.2533 1.3842 1.2720 1.3188
C19 - C15 1.4153( 2) 1.4156 1.5075 1.4200 1.4615
C19 - N4 1.3343( 2) 1.3355 1.4565 1.3463 1.3960
C19 - C18 1.4121( 2) 1.4134 1.5162 1.4240 1.4648
N3 - C16 1.3437( 2) 1.3439 1.4589 1.3484 1.4014
N3 - C17 1.3331( 2) 1.3331 1.4557 1.3338 1.3944
N3 - H3A 0.8911( 1)
C15 - H15 0.9301( 1)
C15 - C16 1.3553( 2) 1.3555 1.4741 1.3597 1.4148
N4 - C21 1.4605( 2) 1.4618 1.6032 1.4741 1.5325
N4 - C20 1.4502( 2) 1.4559 1.6062 1.4801 1.5310
C4 - H4 0.9299( 1)
C4 - C3 1.3739( 2) 1.3741 1.4924 1.3786 1.4332
C4 - C5 1.3855( 2) 1.3861 1.4978 1.3937 1.4419
C10 - H10 0.9301( 1)
C10 - C9 1.3934( 3) 1.3952 1.4997 1.4070 1.4474
C10 - C11 1.3847( 2) 1.3849 1.4984 1.3888 1.4416
C12 - H12 0.9300( 1)
C12 - C11 1.3842( 2) 1.3845 1.4908 1.3903 1.4376
C18 - H18 0.9300( 2)
C18 - C17 1.3556( 2) 1.3558 1.4933 1.3612 1.4246
C16 - H16 0.9299( 2)
C2 - C3 1.3866( 2) 1.3881 1.4891 1.3989 1.4386
C17 - H17 0.9300( 1)
C3 - H3 0.9300( 1)
C11 - H11 0.9301( 2)
C5 - H5 0.9299( 1)
C21 - H21A 0.9600( 1)
C21 - H21B 0.9600( 2)
C21 - H21C 0.9600( 2)
C20 - H20A 0.9601( 1)
C20 - H20B 0.9599( 1)
C20 - H20C 0.9600( 1)
Number of bond distances: 64
S16. Bond angles (deg), for (1)
Angle s.u.
O1 - La1 - O3 118.56 0.01
O1 - La1 - O7 152.02 0.01
O1 - La1 - O5 81.72 0.01
O1 - La1 - N2 141.46 0.01
O1 - La1 - O9 95.41 0.01
O1 - La1 - O10 68.05 0.01
O1 - La1 - N1 58.94 0.01
O3 - La1 - O7 81.22 0.01
O3 - La1 - O5 81.33 0.01
O3 - La1 - N2 70.66 0.01
O3 - La1 - O9 68.59 0.01
O3 - La1 - O10 136.81 0.01
O3 - La1 - N1 59.63 0.01
O7 - La1 - O5 122.94 0.01
O7 - La1 - N2 60.97 0.01
O7 - La1 - O9 72.53 0.01
O7 - La1 - O10 83.97 0.01
O7 - La1 - N1 135.64 0.01
O5 - La1 - N2 61.98 0.01
O5 - La1 - O9 144.06 0.01
O5 - La1 - O10 139.25 0.01
O5 - La1 - N1 73.81 0.01
N2 - La1 - O9 121.29 0.01
N2 - La1 - O10 133.36 0.01
N2 - La1 - N1 116.85 0.01
O9 - La1 - O10 68.28 0.01
O9 - La1 - N1 74.17 0.01
O10 - La1 - N1 109.69 0.01
La1 - O1 - C1 127.95 0.01
La1 - O3 - C7 127.89 0.01
La1 - O7 - C14 127.67 0.01
La1 - O5 - C8 127.01 0.01
N2 - C13 - C14 114.76 0.01
N2 - C13 - C12 121.98 0.02
C14 - C13 - C12 123.26 0.01
La1 - N2 - C13 121.02 0.01
La1 - N2 - C9 119.41 0.01
C13 - N2 - C9 119.53 0.01
La1 - O9 - H9A 126.28 0.02
La1 - O9 - H9B 105.98 0.02
H9A - O9 - H9B 108.85 0.02
La1 - O10 - H10A 120.06 0.02
La1 - O10 - H10B 126.53 0.02
H10A - O10 - H10B 111.69 0.02
La1 - N1 - C6 120.45 0.01
La1 - N1 - C2 121.36 0.01
C6 - N1 - C2 118.18 0.01
O5 - C8 - O6 125.89 0.02
O5 - C8 - C9 115.47 0.01
O6 - C8 - C9 118.62 0.01
H11A - O11 - H11B 110.30 0.02
O1 - C1 - O2 123.01 0.02
O1 - C1 - C2 115.40 0.01
O2 - C1 - C2 121.57 0.01
N1 - C6 - C7 114.56 0.01
N1 - C6 - C5 122.56 0.01
C7 - C6 - C5 122.88 0.01
C15 - C19 - N4 121.52 0.01
C15 - C19 - C18 115.60 0.01
N4 - C19 - C18 122.87 0.01
O7 - C14 - C13 115.20 0.01
O7 - C14 - O8 126.49 0.02
C13 - C14 - O8 118.31 0.01
O3 - C7 - C6 117.22 0.01
O3 - C7 - O4 125.15 0.01
C6 - C7 - O4 117.63 0.01
C16 - N3 - C17 120.14 0.01
C16 - N3 - H3A 114.42 0.02
C17 - N3 - H3A 125.32 0.02
C19 - C15 - H15 119.63 0.01
C19 - C15 - C16 120.75 0.01
H15 - C15 - C16 119.62 0.02
C19 - N4 - C21 121.72 0.01
C19 - N4 - C20 121.50 0.01
C21 - N4 - C20 116.68 0.01
H4 - C4 - C3 120.49 0.01
H4 - C4 - C5 120.49 0.02
C3 - C4 - C5 119.02 0.01
H10 - C10 - C9 120.78 0.02
H10 - C10 - C11 120.79 0.02
C9 - C10 - C11 118.43 0.01
C13 - C12 - H12 120.76 0.02
C13 - C12 - C11 118.49 0.02
H12 - C12 - C11 120.75 0.02
C19 - C18 - H18 119.75 0.01
C19 - C18 - C17 120.50 0.01
H18 - C18 - C17 119.75 0.02
N2 - C9 - C8 115.58 0.01
N2 - C9 - C10 121.90 0.02
C8 - C9 - C10 122.52 0.01
N3 - C16 - C15 121.14 0.01
N3 - C16 - H16 119.43 0.02
C15 - C16 - H16 119.43 0.02
N1 - C2 - C1 114.56 0.01
N1 - C2 - C3 122.59 0.01
C1 - C2 - C3 122.80 0.01
N3 - C17 - C18 121.74 0.01
N3 - C17 - H17 119.13 0.02
C18 - C17 - H17 119.13 0.02
C4 - C3 - C2 118.87 0.01
C4 - C3 - H3 120.57 0.02
C2 - C3 - H3 120.56 0.02
C10 - C11 - C12 119.61 0.01
C10 - C11 - H11 120.19 0.02
C12 - C11 - H11 120.19 0.02
C6 - C5 - C4 118.73 0.01
C6 - C5 - H5 120.64 0.01
C4 - C5 - H5 120.63 0.02
N4 - C21 - H21A 109.48 0.01
N4 - C21 - H21B 109.47 0.02
N4 - C21 - H21C 109.47 0.01
H21A - C21 - H21B 109.48 0.02
H21A - C21 - H21C 109.47 0.02
H21B - C21 - H21C 109.47 0.02
N4 - C20 - H20A 109.47 0.02
N4 - C20 - H20B 109.47 0.01
N4 - C20 - H20C 109.48 0.02
H20A - C20 - H20B 109.47 0.02
H20A - C20 - H20C 109.47 0.02
H20B - C20 - H20C 109.47 0.02
Number of angles: 120
S17. Torsion angles (deg), for (1)
Angle s.u.
O3 -La1 -O1 -C1 10.23 0.02
O7 -La1 -O1 -C1 141.10 0.02
O5 -La1 -O1 -C1 -65.13 0.01
N2 -La1 -O1 -C1 -84.26 0.02
O9 -La1 -O1 -C1 78.77 0.02
O10 -La1 -O1 -C1 142.73 0.02
N1 -La1 -O1 -C1 10.91 0.01
O1 -La1 -O3 -C7 5.32 0.02
O7 -La1 -O3 -C7 -153.64 0.01
O5 -La1 -O3 -C7 80.91 0.02
N2 -La1 -O3 -C7 144.15 0.02
O9 -La1 -O3 -C7 -79.05 0.01
O10 -La1 -O3 -C7 -82.28 0.02
N1 -La1 -O3 -C7 4.65 0.01
O1 -La1 -O7 -C14 154.06 0.02
O3 -La1 -O7 -C14 -68.17 0.01
O5 -La1 -O7 -C14 5.47 0.02
N2 -La1 -O7 -C14 4.52 0.01
O9 -La1 -O7 -C14 -138.38 0.02
O10 -La1 -O7 -C14 152.53 0.01
N1 -La1 -O7 -C14 -95.34 0.02
O1 -La1 -O5 -C8 -170.39 0.01
O3 -La1 -O5 -C8 68.88 0.01
O7 -La1 -O5 -C8 -4.70 0.02
N2 -La1 -O5 -C8 -3.76 0.01
O9 -La1 -O5 -C8 101.81 0.02
O10 -La1 -O5 -C8 -128.78 0.02
N1 -La1 -O5 -C8 129.65 0.01
O1 -La1 -N2 -C13 -157.75 0.01
O1 -La1 -N2 -C9 19.89 0.02
O3 -La1 -N2 -C13 90.37 0.01
O3 -La1 -N2 -C9 -92.00 0.01
O7 -La1 -N2 -C13 -0.19 0.01
O7 -La1 -N2 -C9 177.44 0.01
O5 -La1 -N2 -C13 -179.29 0.01
O5 -La1 -N2 -C9 -1.66 0.01
O9 -La1 -N2 -C13 42.14 0.02
O9 -La1 -N2 -C9 -140.23 0.01
O10 -La1 -N2 -C13 -46.62 0.02
O10 -La1 -N2 -C9 131.01 0.01
N1 -La1 -N2 -C13 129.27 0.01
N1 -La1 -N2 -C9 -53.09 0.01
O1 -La1 -O9 -H9A 70.76 0.02
O1 -La1 -O9 -H9B -160.41 0.02
O3 -La1 -O9 -H9A -170.64 0.02
O3 -La1 -O9 -H9B -41.80 0.02
O7 -La1 -O9 -H9A -83.42 0.02
O7 -La1 -O9 -H9B 45.42 0.02
O5 -La1 -O9 -H9A 154.10 0.02
O5 -La1 -O9 -H9B -77.06 0.02
N2 -La1 -O9 -H9A -121.54 0.02
N2 -La1 -O9 -H9B 7.30 0.02
O10 -La1 -O9 -H9A 6.98 0.02
O10 -La1 -O9 -H9B 135.81 0.02
N1 -La1 -O9 -H9A 126.31 0.02
N1 -La1 -O9 -H9B -104.85 0.02
O1 -La1 -O10 -H10A 18.44 0.02
O1 -La1 -O10 -H10B -177.79 0.02
O3 -La1 -O10 -H10A 127.34 0.02
O3 -La1 -O10 -H10B -68.89 0.02
O7 -La1 -O10 -H10A -162.34 0.02
O7 -La1 -O10 -H10B 1.44 0.02
O5 -La1 -O10 -H10A -26.68 0.02
O5 -La1 -O10 -H10B 137.09 0.02
N2 -La1 -O10 -H10A -122.77 0.02
N2 -La1 -O10 -H10B 41.00 0.03
O9 -La1 -O10 -H10A 124.10 0.02
O9 -La1 -O10 -H10B -72.13 0.02
N1 -La1 -O10 -H10A 61.12 0.02
N1 -La1 -O10 -H10B -135.11 0.02
O1 -La1 -N1 -C6 178.23 0.01
O1 -La1 -N1 -C2 -2.42 0.01
O3 -La1 -N1 -C6 -2.46 0.01
O3 -La1 -N1 -C2 176.89 0.01
O7 -La1 -N1 -C6 29.07 0.02
O7 -La1 -N1 -C2 -151.58 0.01
O5 -La1 -N1 -C6 -91.79 0.01
O5 -La1 -N1 -C2 87.56 0.01
N2 -La1 -N1 -C6 -45.84 0.01
N2 -La1 -N1 -C2 133.51 0.01
O9 -La1 -N1 -C6 71.66 0.01
O9 -La1 -N1 -C2 -109.00 0.01
O10 -La1 -N1 -C6 130.99 0.01
O10 -La1 -N1 -C2 -49.66 0.01
La1 -O1 -C1 -O2 161.23 0.01
La1 -O1 -C1 -C2 -16.97 0.02
La1 -O3 -C7 -C6 -6.06 0.02
La1 -O3 -C7 -O4 174.58 0.01
La1 -O7 -C14 -C13 -7.60 0.02
La1 -O7 -C14 -O8 172.38 0.01
La1 -O5 -C8 -O6 -170.18 0.01
La1 -O5 -C8 -C9 7.91 0.02
C14 -C13 -N2 -La1 -2.95 0.02
C14 -C13 -N2 -C9 179.42 0.01
C12 -C13 -N2 -La1 176.29 0.01
C12 -C13 -N2 -C9 -1.34 0.02
N2 -C13 -C14 -O7 6.43 0.02
N2 -C13 -C14 -O8 -173.55 0.01
C12 -C13 -C14 -O7 -172.80 0.01
C12 -C13 -C14 -O8 7.23 0.02
N2 -C13 -C12 -H12 179.13 0.02
N2 -C13 -C12 -C11 -0.88 0.02
C14 -C13 -C12 -H12 -1.69 0.03
C14 -C13 -C12 -C11 178.29 0.01
La1 -N2 -C9 -C8 5.71 0.02
La1 -N2 -C9 -C10 -175.15 0.01
C13 -N2 -C9 -C8 -176.62 0.01
C13 -N2 -C9 -C10 2.52 0.02
La1 -N1 -C6 -C7 0.93 0.02
La1 -N1 -C6 -C5 -179.06 0.01
C2 -N1 -C6 -C7 -178.43 0.01
C2 -N1 -C6 -C5 1.57 0.02
La1 -N1 -C2 -C1 -3.75 0.02
La1 -N1 -C2 -C3 178.62 0.01
C6 -N1 -C2 -C1 175.61 0.01
C6 -N1 -C2 -C3 -2.02 0.02
O5 -C8 -C9 -N2 -8.57 0.02
O5 -C8 -C9 -C10 172.29 0.01
O6 -C8 -C9 -N2 169.67 0.02
O6 -C8 -C9 -C10 -9.46 0.02
O1 -C1 -C2 -N1 12.37 0.02
O1 -C1 -C2 -C3 -170.00 0.01
O2 -C1 -C2 -N1 -165.86 0.02
O2 -C1 -C2 -C3 11.77 0.02
N1 -C6 -C7 -O3 2.93 0.02
N1 -C6 -C7 -O4 -177.67 0.01
C5 -C6 -C7 -O3 -177.08 0.02
C5 -C6 -C7 -O4 2.33 0.02
N1 -C6 -C5 -C4 0.49 0.02
N1 -C6 -C5 -H5 -179.50 0.02
C7 -C6 -C5 -C4 -179.50 0.01
C7 -C6 -C5 -H5 0.51 0.03
N4 -C19 -C15 -H15 -4.65 0.03
N4 -C19 -C15 -C16 175.35 0.01
C18 -C19 -C15 -H15 176.52 0.02
C18 -C19 -C15 -C16 -3.48 0.02
C15 -C19 -N4 -C21 -172.92 0.01
C15 -C19 -N4 -C20 10.79 0.02
C18 -C19 -N4 -C21 5.82 0.02
C18 -C19 -N4 -C20 -170.47 0.01
C15 -C19 -C18 -H18 -176.97 0.02
C15 -C19 -C18 -C17 3.02 0.02
N4 -C19 -C18 -H18 4.21 0.03
N4 -C19 -C18 -C17 -175.79 0.01
C17 -N3 -C16 -C15 2.08 0.02
C17 -N3 -C16 -H16 -177.92 0.02
H3A -N3 -C16 -C15 -174.23 0.02
H3A -N3 -C16 -H16 5.77 0.03
C16 -N3 -C17 -C18 -2.56 0.02
C16 -N3 -C17 -H17 177.43 0.02
H3A -N3 -C17 -C18 173.32 0.02
H3A -N3 -C17 -H17 -6.68 0.03
C19 -C15 -C16 -N3 1.05 0.02
C19 -C15 -C16 -H16 -178.96 0.02
H15 -C15 -C16 -N3 -178.96 0.02
H15 -C15 -C16 -H16 1.04 0.03
C19 -N4 -C21 -H21A -74.71 0.02
C19 -N4 -C21 -H21B 165.29 0.02
C19 -N4 -C21 -H21C 45.30 0.02
C20 -N4 -C21 -H21A 101.75 0.02
C20 -N4 -C21 -H21B -18.25 0.02
C20 -N4 -C21 -H21C -138.24 0.02
C19 -N4 -C20 -H20A 180.00 0.02
C19 -N4 -C20 -H20B -60.01 0.02
C19 -N4 -C20 -H20C 60.00 0.02
C21 -N4 -C20 -H20A 3.53 0.02
C21 -N4 -C20 -H20B 123.52 0.02
C21 -N4 -C20 -H20C -116.47 0.02
H4 -C4 -C3 -C2 -178.27 0.02
H4 -C4 -C3 -H3 1.72 0.03
C5 -C4 -C3 -C2 1.73 0.02
C5 -C4 -C3 -H3 -178.28 0.02
H4 -C4 -C5 -C6 177.86 0.02
H4 -C4 -C5 -H5 -2.15 0.03
C3 -C4 -C5 -C6 -2.15 0.02
C3 -C4 -C5 -H5 177.85 0.02
H10 -C10 -C9 -N2 178.56 0.02
H10 -C10 -C9 -C8 -2.36 0.03
C11 -C10 -C9 -N2 -1.43 0.02
C11 -C10 -C9 -C8 177.65 0.01
H10 -C10 -C11 -C12 179.18 0.02
H10 -C10 -C11 -H11 -0.81 0.03
C9 -C10 -C11 -C12 -0.83 0.02
C9 -C10 -C11 -H11 179.18 0.02
C13 -C12 -C11 -C10 1.93 0.02
C13 -C12 -C11 -H11 -178.08 0.02
H12 -C12 -C11 -C10 -178.08 0.02
H12 -C12 -C11 -H11 1.91 0.03
C19 -C18 -C17 -N3 -0.10 0.02
C19 -C18 -C17 -H17 179.90 0.02
H18 -C18 -C17 -N3 179.90 0.02
H18 -C18 -C17 -H17 -0.10 0.03
N1 -C2 -C3 -C4 0.38 0.02
N1 -C2 -C3 -H3 -179.62 0.02
C1 -C2 -C3 -C4 -177.07 0.01
C1 -C2 -C3 -H3 2.94 0.03
Number of torsion angles: 196
S18. Interatomic contacts less than 4.00 Angstrom, involving atoms of the original set, for (1)
uncorrected lower upper riding non-correlated
distance bound bound motion motion
La1 ...C13 3.5254( 6) 3.5255 3.5553 3.5271 3.5404
La1 ...C8 3.4260( 5) 3.4265 3.4567 3.4299 3.4416
La1 ...C1 3.5254( 5) 3.5255 3.5552 3.5270 3.5404
La1 ...C6 3.6001( 7) 3.6001 3.6260 3.6014 3.6131
La1 ...C14 3.4538( 5) 3.4541 3.4867 3.4568 3.4704
La1 ...C7 3.4914( 7) 3.4916 3.5185 3.4938 3.5050
La1 ...C9 3.5007( 7) 3.5008 3.5287 3.5026 3.5148
La1 ...C2 3.6170( 5) 3.6170 3.6454 3.6183 3.6312
La1 ...H10A 3.1464( 5)
La1 ...H10B 3.1594( 5)
La1 ...H9A 3.1736( 5)
La1 ...H9B 2.9006( 5)
O1 ...O5 3.3346( 6) 3.3346 3.3719 3.3359 3.3532
O1 ...O9 3.8425( 8) 3.8428 3.8754 3.8455 3.8591
O1 ...O10 2.9243( 4) 2.9250 2.9765 2.9306 2.9508
O1 ...N1 2.6235( 4) 2.6238 2.6638 2.6272 2.6438
O1 ...O2 2.2045( 3) 2.2054 2.2808 2.2130 2.2431
O1 ...C6 3.9592( 6) 3.9593 3.9874 3.9609 3.9733
O1 ...C2 2.3548( 5) 2.3550 2.4051 2.3582 2.3800
O1 ...C3 3.6331( 7) 3.6332 3.6751 3.6351 3.6541
O1 ...H3 3.9418( 6)
O1 ...H10A 2.7074( 4)
O1 ...H10B 3.7043( 6)
O3 ...O7 3.3246( 6) 3.3246 3.3648 3.3258 3.3447
O3 ...O5 3.3117( 6) 3.3117 3.3449 3.3121 3.3283
O3 ...C13 3.6634( 5) 3.6635 3.6985 3.6655 3.6810
O3 ...N2 3.0214( 4) 3.0215 3.0595 3.0240 3.0405
O3 ...O9 2.9184( 4) 2.9185 2.9639 2.9210 2.9412
O3 ...N1 2.6445( 4) 2.6451 2.6910 2.6496 2.6681
O3 ...C8 3.7380( 6) 3.7380 3.7684 3.7392 3.7532
O3 ...O11 3.5446( 6) 3.5459 3.5891 3.5522 3.5675
O3 ...C6 2.3654( 3) 2.3659 2.4195 2.3704 2.3927
O3 ...O4 2.2215( 4) 2.2226 2.3020 2.2310 2.2623
O3 ...C14 3.7514( 6) 3.7515 3.7878 3.7529 3.7696
O3 ...N3 3.2590( 5) 3.2593 3.3099 3.2629 3.2846
O3 ...C9 3.6692( 5) 3.6692 3.6998 3.6697 3.6845
O3 ...C2 3.9838( 6) 3.9840 4.0159 3.9865 4.0000
O3 ...C17 3.2765( 5) 3.2771 3.3322 3.2821 3.3046
O3 ...H17 2.6830( 4)
O3 ...C5 3.6400( 5) 3.6400 3.6811 3.6402 3.6606
O3 ...H5 3.9433( 6)
O3 ...H3A 2.7282( 4)
O3 ...H9A 3.7555( 5)
O3 ...H9B 2.6796( 4)
O3 ...H11B 3.7251( 7)
O7 ...C13 2.3608( 4) 2.3611 2.4134 2.3650 2.3873
O7 ...O8 2.2383( 3) 2.2399 2.3287 2.2502 2.2843
O7 ...N2 2.6265( 4) 2.6270 2.6706 2.6312 2.6488
O7 ...O9 3.0348( 5) 3.0348 3.0816 3.0349 3.0582
O7 ...O10 3.4529( 5) 3.4531 3.5004 3.4563 3.4768
O7 ...O11 3.3840( 5) 3.3856 3.4312 3.3925 3.4084
O7 ...C12 3.6475( 7) 3.6475 3.6897 3.6485 3.6686
O7 ...H12 3.9654( 8)
O7 ...C9 3.9608( 5) 3.9610 3.9920 3.9630 3.9765
O7 ...H17 3.2102( 5)
O7 ...H10B 3.4025( 5)
O7 ...H9A 3.3739( 6)
O7 ...H9B 2.8441( 4)
O7 ...H11A 3.4455( 5)
O5 ...C13 3.9891( 6) 3.9892 4.0209 3.9908 4.0051
O5 ...N2 2.6532( 4) 2.6536 2.6976 2.6572 2.6756
O5 ...N1 3.1496( 5) 3.1497 3.1811 3.1514 3.1654
O5 ...C1 3.7628( 7) 3.7628 3.7965 3.7636 3.7796
O5 ...C6 3.8258( 5) 3.8258 3.8517 3.8260 3.8387
O5 ...O6 2.2266( 4) 2.2316 2.3251 2.2487 2.2783
O5 ...C7 3.8928( 6) 3.8928 3.9194 3.8934 3.9061
O5 ...C10 3.6523( 6) 3.6525 3.6947 3.6551 3.6736
O5 ...H10 3.9611( 8)
O5 ...C9 2.3691( 4) 2.3693 2.4209 2.3721 2.3951
O5 ...C2 3.7846( 7) 3.7847 3.8145 3.7858 3.7996
C13 ...O8 2.3731( 4) 2.3763 2.4421 2.3880 2.4092
C13 ...C8 3.6681( 6) 3.6682 3.7006 3.6697 3.6844
C13 ...C10 2.7322( 4) 2.7332 2.7808 2.7389 2.7570
C13 ...H10 3.6620( 5)
C13 ...H12 2.0302( 3)
C13 ...H18 3.6673( 6)
C13 ...C9 2.3097( 4) 2.3097 2.3542 2.3098 2.3319
C13 ...C17 3.7106( 6) 3.7118 3.7514 3.7177 3.7316
C13 ...H17 3.0081( 4)
C13 ...C11 2.3847( 4) 2.3863 2.4466 2.3947 2.4164
C13 ...H11 3.2297( 6)
O8 ...N2 3.5224( 6) 3.5253 3.5687 3.5339 3.5470
O8 ...O11 3.9555( 6) 3.9556 4.0013 3.9578 3.9784
O8 ...C12 2.8756( 4) 2.8766 2.9360 2.8832 2.9063
O8 ...H12 2.6320( 4)
O8 ...C18 3.7435( 7) 3.7437 3.7883 3.7464 3.7660
O8 ...H18 3.0931( 5)
O8 ...C17 3.7520( 8) 3.7521 3.7948 3.7541 3.7735
O8 ...H17 3.1027( 6)
N2 ...C8 2.4196( 4) 2.4200 2.4660 2.4237 2.4430
N2 ...O6 3.5155( 6) 3.5208 3.5708 3.5326 3.5458
N2 ...C14 2.4099( 4) 2.4102 2.4545 2.4133 2.4323
N2 ...C10 2.3865( 4) 2.3882 2.4449 2.3964 2.4166
N2 ...H10 3.2206( 5)
N2 ...C12 2.3855( 4) 2.3866 2.4433 2.3936 2.4150
N2 ...H12 3.2193( 4)
N2 ...H17 3.4174( 6)
N2 ...C11 2.7603( 6) 2.7623 2.8160 2.7707 2.7891
N2 ...H11 3.6902( 7)
O9 ...O10 2.9369( 5) 2.9369 2.9864 2.9382 2.9617
O9 ...N1 3.2185( 5) 3.2189 3.2556 3.2225 3.2373
O9 ...O11 2.8320( 5) 2.8327 2.8971 2.8387 2.8649
O9 ...C6 3.6155( 5) 3.6157 3.6493 3.6181 3.6325
O9 ...C7 3.4184( 5) 3.4186 3.4551 3.4209 3.4368
O9 ...H10A 3.5743( 5)
O9 ...H10B 3.1394( 6)
O9 ...H11A 2.6855( 5)
O9 ...H11B 3.1670( 5)
O10 ...H9A 2.7679( 4)
O10 ...H9B 3.5229( 5)
N1 ...O2 3.5213( 5) 3.5231 3.5624 3.5298 3.5427
N1 ...C1 2.3961( 3) 2.3961 2.4370 2.3978 2.4166
N1 ...O4 3.5220( 5) 3.5243 3.5651 3.5320 3.5447
N1 ...C7 2.3994( 3) 2.3996 2.4439 2.4026 2.4217
N1 ...C4 2.7730( 4) 2.7749 2.8256 2.7832 2.8002
N1 ...H4 3.7026( 6)
N1 ...C3 2.3920( 3) 2.3934 2.4501 2.4010 2.4218
N1 ...H3 3.2233( 4)
N1 ...C5 2.3879( 5) 2.3890 2.4388 2.3953 2.4139
N1 ...H5 3.2194( 6)
N1 ...H9A 3.8779( 6)
N1 ...H9B 3.5601( 6)
C8 ...C10 2.5562( 4) 2.5565 2.6127 2.5605 2.5846
C8 ...H10 2.7306( 5)
C8 ...C11 3.8063( 5) 3.8068 3.8474 3.8108 3.8271
O2 ...C2 2.3929( 3) 2.3949 2.4527 2.4038 2.4238
O2 ...C3 2.9128( 5) 2.9130 2.9701 2.9156 2.9415
O2 ...H3 2.6800( 5)
O11 ...C14 3.8157( 5) 3.8167 3.8560 3.8221 3.8364
O11 ...N3 3.6857( 5) 3.6865 3.7388 3.6919 3.7126
O11 ...C17 3.3408( 6) 3.3408 3.4035 3.3428 3.3722
O11 ...H17 2.8740( 5)
O11 ...H3A 3.6436( 5)
O11 ...H9A 3.0522( 4)
O11 ...H9B 2.0998( 4)
C1 ...C6 3.6367( 5) 3.6367 3.6645 3.6372 3.6506
C1 ...C4 3.7818( 7) 3.7827 3.8196 3.7876 3.8011
C1 ...C3 2.5400( 5) 2.5406 2.5915 2.5456 2.5661
C1 ...H3 2.7157( 5)
C1 ...H10A 3.8247( 6)
C6 ...O4 2.3675( 3) 2.3703 2.4336 2.3811 2.4020
C6 ...C4 2.3851( 3) 2.3866 2.4475 2.3950 2.4171
C6 ...H4 3.2306( 4)
C6 ...C2 2.2966( 3) 2.2966 2.3394 2.2967 2.3180
C6 ...C3 2.7188( 4) 2.7197 2.7689 2.7256 2.7443
C6 ...H3 3.6484( 5)
C6 ...H5 2.0250( 4)
C6 ...H9B 3.7201( 5)
O4 ...N3 2.7117( 4) 2.7117 2.7915 2.7121 2.7516
O4 ...C16 3.5402( 5) 3.5405 3.5945 3.5445 3.5675
O4 ...H16 3.4599( 5)
O4 ...C17 3.5917( 4) 3.5918 3.6463 3.5943 3.6190
O4 ...H17 3.5490( 5)
O4 ...C5 2.8463( 4) 2.8472 2.9078 2.8539 2.8775
O4 ...H5 2.5891( 3)
O4 ...H3A 1.8300( 3)
O4 ...H9B 3.9873( 7)
O6 ...C10 2.8641( 4) 2.8664 2.9422 2.8777 2.9043
O6 ...H10 2.6244( 4)
O6 ...C9 2.3651( 4) 2.3716 2.4498 2.3886 2.4107
C19 ...N3 2.7747( 4) 2.7756 2.8368 2.7822 2.8062
C19 ...H15 2.0420( 4)
C19 ...H18 2.0402( 4)
C19 ...C16 2.4086( 3) 2.4091 2.4726 2.4141 2.4409
C19 ...H16 3.2459( 4)
C19 ...C17 2.4030( 3) 2.4046 2.4755 2.4137 2.4400
C19 ...H17 3.2392( 4)
C19 ...C21 2.4419( 3) 2.4448 2.5222 2.4573 2.4835
C19 ...H21A 2.7796( 4)
C19 ...H21B 3.2023( 5)
C19 ...H21C 2.6120( 4)
C19 ...C20 2.4301( 3) 2.4367 2.5255 2.4552 2.4811
C19 ...H20A 3.2032( 5)
C19 ...H20B 2.6780( 4)
C19 ...H20C 2.6780( 4)
C19 ...H3A 3.6597( 5)
C14 ...C12 2.5635( 5) 2.5637 2.6154 2.5668 2.5895
C14 ...H12 2.7422( 6)
C14 ...H18 3.5597( 5)
C14 ...C9 3.6617( 6) 3.6618 3.6924 3.6630 3.6771
C14 ...C17 3.6437( 7) 3.6445 3.6859 3.6498 3.6652
C14 ...H17 2.8179( 5)
C14 ...C11 3.8107( 6) 3.8112 3.8499 3.8154 3.8306
C14 ...H9B 3.8301( 7)
C7 ...N3 3.3422( 5) 3.3431 3.3912 3.3489 3.3672
C7 ...C4 3.7997( 5) 3.8004 3.8401 3.8047 3.8202
C7 ...C2 3.6459( 5) 3.6460 3.6767 3.6474 3.6614
C7 ...C17 3.8230( 5) 3.8237 3.8642 3.8283 3.8439
C7 ...H17 3.4720( 4)
C7 ...C5 2.5475( 3) 2.5476 2.5979 2.5502 2.5728
C7 ...H5 2.7227( 4)
C7 ...H3A 2.5640( 4)
C7 ...H9B 3.2246( 5)
C7 ...H11B 3.9821( 7)
N3 ...C15 2.3508( 3) 2.3512 2.4255 2.3561 2.3883
N3 ...H15 3.1837( 4)
N3 ...C18 2.3486( 3) 2.3486 2.4290 2.3501 2.3888
N3 ...H18 3.1797( 4)
N3 ...H16 1.9744( 4)
N3 ...H17 1.9620( 4)
N3 ...H11B 3.5243( 5)
C15 ...N4 2.3996( 3) 2.3999 2.4702 2.4047 2.4351
C15 ...C18 2.3925( 5) 2.3929 2.4633 2.3975 2.4281
C15 ...H18 3.2427( 6)
C15 ...H16 1.9850( 3)
C15 ...C17 2.7145( 4) 2.7152 2.7828 2.7213 2.7490
C15 ...H17 3.6443( 5)
C15 ...C21 3.7485( 5) 3.7499 3.8030 3.7571 3.7765
C15 ...H21C 3.9524( 6)
C15 ...C20 2.8413( 4) 2.8458 2.9290 2.8611 2.8874
C15 ...H20A 3.7805( 6)
C15 ...H20B 2.7303( 5)
C15 ...H20C 2.8570( 4)
C15 ...H3A 3.1145( 4)
H15 ...N4 2.5948( 4)
H15 ...C18 3.2415( 6)
H15 ...C16 1.9870( 3)
H15 ...H16 2.2720( 3)
H15 ...C17 3.6440( 5)
H15 ...C20 2.5230( 3)
H15 ...H20A 3.4743( 5)
H15 ...H20B 2.2312( 4)
H15 ...H20C 2.4416( 3)
H15 ...H3A 3.8674( 5)
N4 ...C18 2.4124( 3) 2.4124 2.4842 2.4124 2.4483
N4 ...H18 2.6176( 3)
N4 ...C16 3.6282( 5) 3.6282 3.6806 3.6295 3.6544
N4 ...C17 3.6342( 5) 3.6343 3.6901 3.6369 3.6622
N4 ...H21A 1.9974( 4)
N4 ...H21B 1.9973( 3)
N4 ...H21C 1.9973( 3)
N4 ...H20A 1.9881( 3)
N4 ...H20B 1.9881( 3)
N4 ...H20C 1.9882( 3)
C4 ...C2 2.3769( 5) 2.3785 2.4381 2.3869 2.4083
C4 ...H3 2.0130( 3)
C4 ...H5 2.0242( 3)
H4 ...C2 3.2230( 6)
H4 ...C3 2.0122( 4)
H4 ...H3 2.3189( 4)
H4 ...C5 2.0229( 3)
H4 ...H5 2.3314( 3)
C10 ...C12 2.3933( 4) 2.3933 2.4532 2.3945 2.4232
C10 ...H12 3.2377( 6)
C10 ...H11 2.0194( 3)
H10 ...C12 3.2381( 5)
H10 ...C9 2.0330( 4)
H10 ...C11 2.0251( 4)
H10 ...H11 2.3286( 3)
C12 ...C18 3.9974( 6) 3.9977 4.0359 4.0006 4.0168
C12 ...H18 3.4859( 6)
C12 ...C9 2.7323( 4) 2.7329 2.7804 2.7376 2.7566
C12 ...H17 3.6312( 5)
C12 ...H11 2.0189( 3)
H12 ...C18 3.8323( 6)
H12 ...H18 3.1526( 4)
H12 ...C9 3.6618( 6)
H12 ...H17 3.8309( 6)
H12 ...C11 2.0242( 3)
H12 ...H11 2.3276( 3)
H12 ...H21C 3.6314( 5)
C18 ...C16 2.7215( 5) 2.7216 2.7883 2.7236 2.7549
C18 ...H16 3.6513( 6)
C18 ...H17 1.9824( 3)
C18 ...C21 2.8718( 5) 2.8724 2.9451 2.8786 2.9088
C18 ...H21A 2.9680( 4)
C18 ...H21B 3.7997( 6)
C18 ...H21C 2.6940( 5)
C18 ...C20 3.7414( 5) 3.7435 3.8103 3.7534 3.7769
C18 ...H20C 3.9766( 5)
C18 ...H3A 3.1755( 4)
H18 ...C16 3.6511( 6)
H18 ...C17 1.9884( 3)
H18 ...H17 2.2698( 3)
H18 ...C21 2.5694( 4)
H18 ...H21A 2.5092( 4)
H18 ...H21B 3.5196( 6)
H18 ...H21C 2.2639( 4)
H18 ...H3A 3.9483( 5)
C9 ...C11 2.3868( 4) 2.3883 2.4507 2.3966 2.4195
C9 ...H11 3.2323( 5)
C16 ...C17 2.3199( 4) 2.3202 2.3935 2.3244 2.3569
C16 ...H17 3.1546( 6)
C16 ...H3A 1.8947( 3)
H16 ...C17 3.1548( 6)
H16 ...H17 3.9170( 7)
H16 ...H3A 2.1706( 3)
C2 ...H3 2.0246( 3)
C2 ...C5 2.7156( 4) 2.7162 2.7607 2.7208 2.7384
C2 ...H5 3.6451( 6)
C17 ...H21C 3.9703( 7)
C17 ...H3A 1.9862( 3)
C17 ...H11B 3.4725( 6)
H17 ...H3A 2.3044( 4)
H17 ...H9B 3.6440( 7)
H17 ...H11A 3.6799( 6)
H17 ...H11B 3.1851( 6)
C3 ...C5 2.3778( 3) 2.3779 2.4401 2.3798 2.4090
C3 ...H5 3.2225( 4)
H3 ...C5 3.2239( 4)
C21 ...C20 2.4776( 4) 2.4783 2.5687 2.4860 2.5235
C21 ...H20A 2.4597( 4)
C21 ...H20B 3.1164( 6)
C21 ...H20C 3.0759( 5)
H21A ...H21B 1.5677( 3)
H21A ...H21C 1.5677( 3)
H21A ...C20 2.9815( 6)
H21A ...H20A 2.9547( 5)
H21A ...H20B 3.7684( 7)
H21A ...H20C 3.3374( 6)
H21B ...H21C 1.5676( 2)
H21B ...C20 2.4867( 4)
H21B ...H20A 2.1095( 4)
H21B ...H20B 3.0987( 6)
H21B ...H20C 3.1793( 5)
H21C ...C20 3.1877( 5)
H21C ...H20A 3.2427( 5)
H21C ...H20B 3.6450( 7)
H21C ...H20C 3.8633( 6)
H20A ...H20B 1.5676( 2)
H20A ...H20C 1.5677( 3)
H20B ...H20C 1.5676( 2)
H3A ...H11B 3.4083( 4)
H10A ...H10B 1.3521( 2)
H10A ...H9A 3.3759( 5)
H10B ...H9A 2.8208( 5)
H10B ...H9B 3.6424( 6)
H9A ...H9B 1.3000( 2)
H9A ...H11A 2.6420( 4)
H9A ...H11B 3.4015( 5)
H9B ...H11A 2.0763( 4)
H9B ...H11B 2.4551( 4)
H11A ...H11B 1.4537( 3)
Number of contacts: 333
Equivalent positions:
x,y,z
plus the centrosymmetric ones
Maximum translation by 2 unit cell
S19. Intermolecular contacts less than 4.00 Angstrom, for (1)
Distance s.u.
La1 ...O1 -x+2,-y,-z+2 2.6263 0.0004
La1 ...O2 -x+2,-y,-z+2 2.9238 0.0005
La1 ...C1 -x+2,-y,-z+2 3.1220 0.0005
La1 ...H10A -x+2,-y,-z+2 3.6624 0.0007
La1 ...H11A -x+2,-y,-z+1 3.6711 0.0005
O1 ...La1 -x+2,-y,-z+2 2.6263 0.0004
O1 ...O1 -x+2,-y,-z+2 2.5890 0.0004
O1 ...O5 -x+2,-y,-z+2 2.9422 0.0005
O1 ...N2 -x+2,-y,-z+2 3.8564 0.0005
O1 ...O10 -x+2,-y,-z+2 3.0639 0.0005
O1 ...C8 -x+2,-y,-z+2 3.8034 0.0006
O1 ...C1 -x+2,-y,-z+2 3.6911 0.0005
O1 ...C10 x+1,+y,+z 3.9631 0.0008
O1 ...H10 x+1,+y,+z 3.4680 0.0007
O1 ...C11 x+1,+y,+z 3.7383 0.0006
O1 ...H11 x+1,+y,+z 3.0081 0.0005
O1 ...H10A -x+2,-y,-z+2 3.0104 0.0005
O1 ...H10B -x+2,-y,-z+2 3.6256 0.0006
O3 ...H16 -x+2,-y+1,-z+1 3.9111 0.0007
O3 ...C20 -x+1,-y+1,-z+1 3.6810 0.0006
O3 ...H20A -x+1,-y+1,-z+1 3.4088 0.0005
O3 ...H20B -x+1,-y+1,-z+1 3.0551 0.0005
O7 ...O7 -x+2,-y,-z+1 3.8818 0.0006
O7 ...O9 -x+2,-y,-z+1 3.4459 0.0005
O7 ...O2 -x+2,-y,-z+2 3.0264 0.0005
O7 ...O11 -x+2,-y,-z+1 2.9024 0.0005
O7 ...H21B -x+1,-y,-z+1 3.7368 0.0006
O7 ...H21C -x+1,-y,-z+1 3.7631 0.0006
O7 ...H9A -x+2,-y,-z+1 2.9454 0.0005
O7 ...H9B -x+2,-y,-z+1 3.2047 0.0005
O7 ...H11A -x+2,-y,-z+1 2.0065 0.0003
O7 ...H11B -x+2,-y,-z+1 3.4301 0.0006
O5 ...O1 -x+2,-y,-z+2 2.9422 0.0005
O5 ...O10 -x+2,-y,-z+2 2.8007 0.0004
O5 ...O2 -x+2,-y,-z+2 3.8945 0.0007
O5 ...C1 -x+2,-y,-z+2 3.7641 0.0007
O5 ...C4 -x+2,-y+1,-z+2 3.4546 0.0006
O5 ...H4 -x+2,-y+1,-z+2 2.6107 0.0005
O5 ...C11 -x+1,-y,-z+2 3.9621 0.0005
O5 ...H11 -x+1,-y,-z+2 3.5975 0.0005
O5 ...H5 -x+2,-y+1,-z+2 3.9859 0.0005
O5 ...H10A -x+2,-y,-z+2 1.9641 0.0003
O5 ...H10B -x+2,-y,-z+2 3.2333 0.0006
C13 ...O2 -x+2,-y,-z+2 3.4804 0.0004
C13 ...C21 -x+1,-y,-z+1 3.7322 0.0007
C13 ...H21A -x+1,-y,-z+1 3.2122 0.0006
C13 ...H21B -x+1,-y,-z+1 3.8597 0.0008
C13 ...H21C -x+1,-y,-z+1 3.5698 0.0006
C13 ...H20B -x+1,-y+1,-z+1 3.7605 0.0007
C13 ...H11A -x+2,-y,-z+1 3.9275 0.0006
O8 ...O9 -x+2,-y,-z+1 2.7678 0.0004
O8 ...O10 -x+2,-y,-z+1 3.5467 0.0006
O8 ...O11 -x+2,-y,-z+1 3.9059 0.0006
O8 ...C12 -x+1,-y,-z+1 3.4842 0.0005
O8 ...H12 -x+1,-y,-z+1 2.6412 0.0004
O8 ...H18 -x+1,-y,-z+1 3.9058 0.0006
O8 ...H16 x,+y-1,+z 3.8346 0.0007
O8 ...C11 -x+1,-y,-z+1 3.9579 0.0006
O8 ...H11 -x+1,-y,-z+1 3.5886 0.0006
O8 ...C21 -x+1,-y,-z+1 3.5310 0.0005
O8 ...H21A -x+1,-y,-z+1 3.5729 0.0005
O8 ...H21B -x+1,-y,-z+1 3.7272 0.0006
O8 ...H21C -x+1,-y,-z+1 2.8186 0.0005
O8 ...H10B -x+2,-y,-z+1 3.2287 0.0005
O8 ...H9A -x+2,-y,-z+1 1.9384 0.0002
O8 ...H9B -x+2,-y,-z+1 2.9953 0.0004
O8 ...H11A -x+2,-y,-z+1 3.1073 0.0004
N2 ...O1 -x+2,-y,-z+2 3.8564 0.0005
N2 ...O2 -x+2,-y,-z+2 3.1264 0.0005
N2 ...C1 -x+2,-y,-z+2 3.8477 0.0005
N2 ...H10 -x+1,-y,-z+2 3.6781 0.0005
N2 ...H21A -x+1,-y,-z+1 3.9141 0.0007
N2 ...H20B -x+1,-y+1,-z+1 3.3449 0.0006
O9 ...O7 -x+2,-y,-z+1 3.4459 0.0005
O9 ...O8 -x+2,-y,-z+1 2.7678 0.0004
O9 ...C14 -x+2,-y,-z+1 3.4354 0.0005
O9 ...C16 -x+2,-y+1,-z+1 3.4607 0.0006
O9 ...H16 -x+2,-y+1,-z+1 2.5601 0.0004
O9 ...C11 x+1,+y,+z 3.9998 0.0006
O9 ...H11 x+1,+y,+z 3.1958 0.0005
O9 ...H21C x+1,+y,+z 3.6663 0.0005
O9 ...H11A -x+2,-y,-z+1 3.8341 0.0006
O10 ...O1 -x+2,-y,-z+2 3.0639 0.0005
O10 ...O5 -x+2,-y,-z+2 2.8007 0.0004
O10 ...O8 -x+2,-y,-z+1 3.5467 0.0006
O10 ...C8 -x+2,-y,-z+2 3.6029 0.0005
O10 ...O2 -x+2,-y,-z+2 3.2093 0.0006
O10 ...O11 -x+2,-y,-z+1 3.0421 0.0004
O10 ...C1 -x+2,-y,-z+2 3.1417 0.0005
O10 ...O6 -x+2,-y,-z+2 3.8552 0.0006
O10 ...H4 x,+y-1,+z 3.6273 0.0006
O10 ...C2 -x+2,-y,-z+2 3.9820 0.0005
O10 ...C11 x+1,+y,+z 3.8764 0.0006
O10 ...H11 x+1,+y,+z 3.1020 0.0005
O10 ...C5 x,+y-1,+z 3.9403 0.0008
O10 ...H5 x,+y-1,+z 3.1920 0.0006
O10 ...H11A -x+2,-y,-z+1 3.0155 0.0004
O10 ...H11B -x+2,-y,-z+1 3.4683 0.0004
N1 ...C4 -x+2,-y+1,-z+2 3.6676 0.0005
N1 ...H4 -x+2,-y+1,-z+2 3.5105 0.0005
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H10A ...O11 -x+2,-y,-z+1 3.6759 0.0005
H10A ...C1 -x+2,-y,-z+2 3.2117 0.0006
H10A ...O6 -x+2,-y,-z+2 3.1092 0.0005
H10A ...C4 x,+y-1,+z 3.7229 0.0007
H10A ...H4 x,+y-1,+z 3.0652 0.0006
H10A ...H18 -x+2,-y,-z+1 3.9519 0.0005
H10A ...C2 -x+2,-y,-z+2 3.8146 0.0005
H10A ...C11 x+1,+y,+z 3.6011 0.0005
H10A ...H11 x+1,+y,+z 2.9265 0.0004
H10A ...C5 x,+y-1,+z 3.7885 0.0007
H10A ...H5 x,+y-1,+z 3.1939 0.0005
H10A ...H11A -x+2,-y,-z+1 3.7540 0.0005
H10A ...H11B -x+2,-y,-z+1 3.9904 0.0005
H10B ...O1 -x+2,-y,-z+2 3.6256 0.0006
H10B ...O5 -x+2,-y,-z+2 3.2333 0.0006
H10B ...O8 -x+2,-y,-z+1 3.2287 0.0005
H10B ...C8 -x+2,-y,-z+2 3.9148 0.0006
H10B ...O2 -x+2,-y,-z+2 3.3479 0.0006
H10B ...O11 -x+2,-y,-z+1 2.3984 0.0003
H10B ...C1 -x+2,-y,-z+2 3.4571 0.0005
H10B ...O6 -x+2,-y,-z+2 3.9417 0.0006
H10B ...C14 -x+2,-y,-z+1 3.8623 0.0007
H10B ...C4 x,+y-1,+z 3.9006 0.0006
H10B ...H4 x,+y-1,+z 3.4808 0.0005
H10B ...C18 -x+2,-y,-z+1 3.6990 0.0005
H10B ...H18 -x+2,-y,-z+1 3.5043 0.0005
H10B ...C17 -x+2,-y,-z+1 3.6497 0.0005
H10B ...H17 -x+2,-y,-z+1 3.4137 0.0005
H10B ...H11 x+1,+y,+z 3.5336 0.0005
H10B ...C5 x,+y-1,+z 3.5115 0.0007
H10B ...H5 x,+y-1,+z 2.6971 0.0005
H10B ...H11A -x+2,-y,-z+1 2.5500 0.0004
H10B ...H11B -x+2,-y,-z+1 2.8411 0.0004
H9A ...O7 -x+2,-y,-z+1 2.9454 0.0005
H9A ...O8 -x+2,-y,-z+1 1.9384 0.0002
H9A ...O11 -x+2,-y,-z+1 3.9433 0.0007
H9A ...C14 -x+2,-y,-z+1 2.7147 0.0004
H9A ...C12 x+1,+y,+z 3.8886 0.0007
H9A ...H12 x+1,+y,+z 3.3863 0.0006
H9A ...C16 -x+2,-y+1,-z+1 3.6619 0.0007
H9A ...H16 -x+2,-y+1,-z+1 2.7344 0.0005
H9A ...C11 x+1,+y,+z 3.6716 0.0005
H9A ...H11 x+1,+y,+z 2.9509 0.0004
H9A ...H21C x+1,+y,+z 3.2446 0.0004
H9A ...H11A -x+2,-y,-z+1 3.7292 0.0006
H9B ...O7 -x+2,-y,-z+1 3.2047 0.0005
H9B ...O8 -x+2,-y,-z+1 2.9953 0.0004
H9B ...O4 -x+2,-y+1,-z+1 3.7770 0.0006
H9B ...C14 -x+2,-y,-z+1 3.4160 0.0004
H9B ...C16 -x+2,-y+1,-z+1 3.5232 0.0005
H9B ...H16 -x+2,-y+1,-z+1 2.6534 0.0004
H9B ...H11 x+1,+y,+z 3.9163 0.0006
H9B ...H21B x+1,+y,+z 3.9842 0.0006
H9B ...H21C x+1,+y,+z 3.6030 0.0006
H9B ...H3A -x+2,-y+1,-z+1 3.6911 0.0007
H9B ...H11A -x+2,-y,-z+1 3.8570 0.0007
H11A ...La1 -x+2,-y,-z+1 3.6711 0.0005
H11A ...O7 -x+2,-y,-z+1 2.0065 0.0003
H11A ...C13 -x+2,-y,-z+1 3.9275 0.0006
H11A ...O8 -x+2,-y,-z+1 3.1073 0.0004
H11A ...O9 -x+2,-y,-z+1 3.8341 0.0006
H11A ...O10 -x+2,-y,-z+1 3.0155 0.0004
H11A ...O2 x,+y,+z-1 2.9723 0.0005
H11A ...C1 x,+y,+z-1 3.8904 0.0008
H11A ...O4 -x+2,-y+1,-z+1 3.3706 0.0007
H11A ...C14 -x+2,-y,-z+1 2.7286 0.0004
H11A ...H16 -x+2,-y+1,-z+1 3.8248 0.0005
H11A ...H5 -x+2,-y+1,-z+1 3.3015 0.0004
H11A ...C21 x+1,+y,+z 3.6241 0.0006
H11A ...H21B x+1,+y,+z 3.0116 0.0005
H11A ...H21C x+1,+y,+z 3.3812 0.0006
H11A ...H10A -x+2,-y,-z+1 3.7540 0.0005
H11A ...H10B -x+2,-y,-z+1 2.5500 0.0004
H11A ...H9A -x+2,-y,-z+1 3.7292 0.0006
H11A ...H9B -x+2,-y,-z+1 3.8570 0.0007
H11B ...O7 -x+2,-y,-z+1 3.4301 0.0006
H11B ...O10 -x+2,-y,-z+1 3.4683 0.0004
H11B ...O2 x,+y,+z-1 3.3996 0.0005
H11B ...C6 -x+2,-y+1,-z+1 3.4998 0.0005
H11B ...O4 -x+2,-y+1,-z+1 2.0033 0.0004
H11B ...C7 -x+2,-y+1,-z+1 3.0728 0.0006
H11B ...N3 -x+2,-y+1,-z+1 3.8831 0.0005
H11B ...H16 -x+2,-y+1,-z+1 3.5340 0.0005
H11B ...C5 -x+2,-y+1,-z+1 3.0925 0.0004
H11B ...H5 -x+2,-y+1,-z+1 2.2893 0.0003
H11B ...C21 x+1,+y,+z 3.6709 0.0007
H11B ...H21B x+1,+y,+z 2.9134 0.0005
H11B ...H21C x+1,+y,+z 3.5815 0.0007
H11B ...H3A -x+2,-y+1,-z+1 3.1028 0.0004
H11B ...H10A -x+2,-y,-z+1 3.9904 0.0005
H11B ...H10B -x+2,-y,-z+1 2.8411 0.0004
Number of contacts: 839
S20. Possible hydrogen bonds, for (1)
Donor-H Donor...Acceptor H...Acceptor Donor-H......Acceptor O9 -H9A O9 ...O10 ( 0) H9A ...O10 ( 0) O9 -H9A ...O10 ( 0) 0.843(.000) 2.937(.000) 2.768(.000) 93.11( 0.01) 0.938 2.764 91.15 (**) O9 -H9B O9 ...O3 ( 0) H9B ...O3 ( 0) O9 -H9B ...O3 ( 0) 0.754(.000) 2.918(.000) 2.680(.000) 100.96( 0.02) 0.938 2.651 97.05 (**) O9 -H9B O9 ...O7 ( 0) H9B ...O7 ( 0) O9 -H9B ...O7 ( 0) 0.754(.000) 3.035(.000) 2.844(.000) 97.40( 0.02) 0.938 2.826 93.70 (**) O9 -H9B O9 ...O11 ( 0) H9B ...O11 ( 0) O9 -H9B ...O11 ( 0) 0.754(.000) 2.832(.000) 2.100(.000) 163.94( 0.02) 0.938 1.924 162.43 (**) O10 -H10A O10 ...O1 ( 0) H10A ...O1 ( 0) O10 -H10A ...O1 ( 0) 0.852(.000) 2.924(.000) 2.707(.000) 96.15( 0.01) 0.938 2.700 94.35 (**) O11 -H11A O11 ...O9 ( 0) H11A ...O9 ( 0) O11 -H11A ...O9 ( 0) 0.933(.000) 2.832(.000) 2.686(.001) 89.28( 0.01) 0.938 2.686 89.18 (**) N3 -H3A N3 ...O3 ( 0) H3A ...O3 ( 0) N3 -H3A ...O3 ( 0) 0.891(.000) 3.259(.000) 2.728(.000) 119.36( 0.02) 1.030 2.663 116.75 (**) N3 -H3A N3 ...O4 ( 0) H3A ...O4 ( 0) N3 -H3A ...O4 ( 0) 0.891(.000) 2.712(.000) 1.830(.000) 169.86( 0.02) 1.030 1.693 169.03 (**)C10 -H10 C10 ...O6 ( 0) H10 ...O6 ( 0) C10 -H10 ...O6 ( 0) 0.930(.000) 2.864(.000) 2.624(.000) 95.29( 0.01) 1.080 2.615 92.02 (**) C12 -H12 C12 ...O8 ( 0) H12 ...O8 ( 0) C12 -H12 ...O8 ( 0) 0.930(.000) 2.876(.000) 2.632(.000) 95.59( 0.01) 1.080 2.622 92.33 (**) C17 -H17 C17 ...O3 ( 0) H17 ...O3 ( 0) C17 -H17 ...O3 ( 0) 0.930(.000) 3.277(.000) 2.683(.000) 122.37( 0.02) 1.080 2.606 119.59 (**) C17 -H17 C17 ...O11 ( 0) H17 ...O11 ( 0) C17 -H17 ...O11 ( 0) 0.930(.000) 3.341(.001) 2.874(.000) 112.39( 0.02) 1.080 2.820 109.57 (**) C3 -H3 C3 ...O2 ( 0) H3 ...O2 ( 0) C3 -H3 ...O2 ( 0) 0.930(.000) 2.913(.000) 2.680(.000) 95.04( 0.01) 1.080 2.671 91.83 (**) C5 -H5 C5 ...O4 ( 0) H5 ...O4 ( 0) C5 -H5 ...O4 ( 0) 0.930(.000) 2.846(.000) 2.589(.000) 96.35( 0.01) 1.080 2.577 93.03 (**) C4 -H4 C4 ...O5 ( 1) H4 ...O5 ( 1) C4 -H4 ...O5 ( 1) 0.930(.000) 3.455(.001) 2.611(.000) 151.17( 0.01)
C4 -H4 C4 ...O6 ( 1) H4 ...O6 ( 1) C4 -H4 ...O6 ( 1) 0.930(.000) 3.388(.000) 2.511(.000) 157.31( 0.01) 1.080 2.374 155.91 (**) C10 -H10 C10 ...O2 ( 2) H10 ...O2 ( 2) C10 -H10 ...O2 ( 2) 0.930(.000) 3.611(.001) 2.755(.000) 153.43( 0.02) 1.080 2.621 151.97 (**) C12 -H12 C12 ...O8 ( 3) H12 ...O8 ( 3) C12 -H12 ...O8 ( 3) 0.930(.000) 3.484(.000) 2.641(.000) 151.05( 0.02) 1.080 2.511 149.40 (**) C21 -H21C C21 ...O8 ( 3) H21C ...O8 ( 3) C21 -H21C ...O8 ( 3) 0.960(.000) 3.531(.001) 2.819(.000) 131.73( 0.01) 1.080 2.740 129.85 (**) C16 -H16 C16 ...O9 ( 4) H16 ...O9 ( 4) C16 -H16 ...O9 ( 4) 0.930(.000) 3.461(.001) 2.560(.000) 163.18( 0.01) 1.080 2.417 162.15 (**) C21 -H21A C21 ...O6 ( 5) H21A ...O6 ( 5) C21 -H21A ...O6 ( 5) 0.960(.000) 3.073(.000) 2.288(.000) 138.37( 0.02) 1.080 2.200 136.29 (**) O11 -H11A O11 ...O2 ( 5) H11A ...O2 ( 5) O11 -H11A ...O2 ( 5) 0.933(.000) 3.472(.001) 2.972(.001) 115.10( 0.01) 0.938 2.970 115.01 (**) C21 -H21B C21 ...O2 ( 6) H21B ...O2 ( 6) C21 -H21B ...O2 ( 6) 0.960(.000) 3.395(.000) 2.695(.000) 130.25( 0.02) 1.080 2.619 128.25 (**) O10 -H10A O10 ...O5 ( 7) H10A ...O5 ( 7) O10 -H10A ...O5 ( 7) 0.852(.000) 2.801(.000) 1.964(.000) 166.75( 0.02) 0.938 1.881 166.15 (**) O11 -H11A O11 ...O7 ( 8) H11A ...O7 ( 8) O11 -H11A ...O7 ( 8) 0.933(.000) 2.902(.000) 2.007(.000) 160.36( 0.02) 0.938 2.002 160.31 (**) O9 -H9A O9 ...O7 ( 8) H9A ...O7 ( 8) O9 -H9A ...O7 ( 8) 0.843(.000) 3.446(.001) 2.945(.000) 120.06( 0.01) 0.938 2.899 118.44 (**) O10 -H10B O10 ...O11 ( 8) H10B ...O11 ( 8) O10 -H10B ...O11 ( 8) 0.781(.000) 3.042(.000) 2.398(.000) 140.57( 0.02) 0.938 2.279 138.05 (**) O9 -H9A O9 ...O8 ( 8) H9A ...O8 ( 8) O9 -H9A ...O8 ( 8) 0.843(.000) 2.768(.000) 1.938(.000) 167.63( 0.02) 0.938 1.846 167.00 (**) Equivalent positions: ( 0) x,y,z ( 1) -x+2,-y+1,-z+2 ( 2) x-1,+y,+z ( 3) -x+1,-y,-z+1 ( 4) -x+2,-y+1,-z+1 ( 5) x,+y,+z-1 ( 6) x-1,+y,+z-1 ( 7) -x+2,-y,-z+2 ( 8) -x+2,-y,-z+1
(III) Crystal data and structural refinement for compound (2)
S21. Atomic coordinates, for (2)
Atom X/a Y/b Z/c
(Ce1 0.33490( 0) 0.27441( 0) 0.48974( 0
(N3 0.21268( 0) 0.27972( 0) 0.48899( 0
(O11 0.28373( 0) 0.23009( 0) 0.40525( 0
(O3 0.41623( 0) 0.25039( 0) 0.55812( 0
(O9 0.28537( 0) 0.32450( 0) 0.57272( 0
(O7 0.29463( 0) 0.14573( 0) 0.52938( 0
(O5 0.42472( 0) 0.28903( 0) 0.42918( 0
(N1 0.39543( 0) 0.40445( 0) 0.52359( 0
(O1 0.30903( 0) 0.40398( 0) 0.44501( 0
(C8 0.45560( 0) 0.23005( 0) 0.40316( 0
(N2 0.38501( 0) 0.13739( 0) 0.45476( 0
(O6 0.50177( 0) 0.24029( 0) 0.37070( 0
(C21 0.22271( 0) 0.22994( 0) 0.39424( 0
(O10 0.20093( 0) 0.34341( 0) 0.63097( 0
(O8 0.28443( 0) 0.00319( 0) 0.53457( 0
(C14 0.30757( 0) 0.06894( 0) 0.51433( 0
(O4 0.48171( 0) 0.29293( 0) 0.62756( 0
(O12 0.19854( 0) 0.20912( 0) 0.34858( 0
(C7 0.44713( 0) 0.30714( 0) 0.58634( 0
(C1 0.33278( 0) 0.47827( 0) 0.45424( 0
(C15 0.22431( 0) 0.32634( 0) 0.58448( 0
(O2 0.31918( 0) 0.54451( 0) 0.42831( 0
(C16 0.18080( 0) 0.30358( 0) 0.53590( 0
(C20 0.17999( 0) 0.25749( 0) 0.44268( 0
(C2 0.38236( 0) 0.48099( 0) 0.50138( 0
(C6 0.43832( 0) 0.39783( 0) 0.56546( 0
C21 -H21A C21 ...O6 ( 5) H21A ...O6 ( 5) C21 -H21A ...O6 ( 5) 0.960(.000) 3.073(.000) 2.288(.000) 138.37( 0.02) 1.080 2.200 136.29 (**) O11 -H11A O11 ...O2 ( 5) H11A ...O2 ( 5) O11 -H11A ...O2 ( 5) 0.933(.000) 3.472(.001) 2.972(.001) 115.10( 0.01) 0.938 2.970 115.01 (**) C21 -H21B C21 ...O2 ( 6) H21B ...O2 ( 6) C21 -H21B ...O2 ( 6) 0.960(.000) 3.395(.000) 2.695(.000) 130.25( 0.02) 1.080 2.619 128.25 (**) O10 -H10A O10 ...O5 ( 7) H10A ...O5 ( 7) O10 -H10A ...O5 ( 7) 0.852(.000) 2.801(.000) 1.964(.000) 166.75( 0.02) 0.938 1.881 166.15 (**) O11 -H11A O11 ...O7 ( 8) H11A ...O7 ( 8) O11 -H11A ...O7 ( 8) 0.933(.000) 2.902(.000) 2.007(.000) 160.36( 0.02) 0.938 2.002 160.31 (**) O9 -H9A O9 ...O7 ( 8) H9A ...O7 ( 8) O9 -H9A ...O7 ( 8) 0.843(.000) 3.446(.001) 2.945(.000) 120.06( 0.01) 0.938 2.899 118.44 (**) O10 -H10B O10 ...O11 ( 8) H10B ...O11 ( 8) O10 -H10B ...O11 ( 8) 0.781(.000) 3.042(.000) 2.398(.000) 140.57( 0.02) 0.938 2.279 138.05 (**) O9 -H9A O9 ...O8 ( 8) H9A ...O8 ( 8) O9 -H9A ...O8 ( 8) 0.843(.000) 2.768(.000) 1.938(.000) 167.63( 0.02) 0.938 1.846 167.00 (**) Equivalent positions: ( 0) x,y,z ( 1) -x+2,-y+1,-z+2 ( 2) x-1,+y,+z ( 3) -x+1,-y,-z+1 ( 4) -x+2,-y+1,-z+1 ( 5) x,+y,+z-1 ( 6) x-1,+y,+z-1 ( 7) -x+2,-y,-z+2 ( 8) -x+2,-y,-z+1
(C13 0.35728( 0) 0.06270( 0) 0.46794( 0
(C9 0.43035( 0) 0.14067( 0) 0.41437( 0
(C5 0.47028( 0) 0.46859( 0) 0.58665( 0
(H5 0.50029( 0) 0.46265( 0) 0.61580( 0
(C18 0.07960( 0) 0.28464( 0) 0.48884( 0
(H18 0.03444( 0) 0.28676( 0) 0.48859( 0
(C19 0.11255( 0) 0.26003( 0) 0.44119( 0
(H19 0.09017( 0) 0.24529( 0) 0.40843( 0
(C23 0.33747( 0) 0.35878( 0) 0.17129( 0
(H23 0.34050( 0) 0.29937( 0) 0.17113( 0
(N7 0.24549( 0) 0.51450( 0) 0.32971( 0
(H7 0.26601( 0) 0.53799( 0) 0.35734( 0
(C17 0.11340( 0) 0.30635( 0) 0.53733( 0
(H17 0.09152( 0) 0.32240( 0) 0.57007( 0
(C3 0.41235( 0) 0.55515( 0) 0.52073( 0
(H3 0.40250( 0) 0.60810( 0) 0.50491( 0
(C25 0.32800( 0) 0.53203( 0) 0.16812( 0
(H25 0.32439( 0) 0.59133( 0) 0.16620( 0
(C10 0.44924( 0) 0.06811( 0) 0.38495( 0
(H10 0.48114( 0) 0.07111( 0) 0.35716( 0
(N4 0.40007( 0) 0.36719( 0) 0.25681( 0
(C4 0.45718( 0) 0.54837( 0) 0.56407( 0
(H4 0.47820( 0) 0.59680( 0) 0.57783( 0
(C26 0.36301( 0) 0.49574( 0) 0.21094( 0
(H26 0.38341( 0) 0.53014( 0) 0.23770( 0
(C12 0.37279( 0) -0.01185( 0) 0.44001( 0
(H12 0.35236( 0) -0.06312( 0) 0.44919( 0
(N6 0.15191( 0) 0.40141( 0) 0.19597( 0
(N5 0.29870( 0) 0.48357( 0) 0.12877( 0
(H5A 0.27645( 0) 0.50760( 0) 0.10238( 0
(C22 0.36807( 0) 0.40593( 0) 0.21436( 0
(C29 0.18119( 0) 0.43925( 0) 0.23972( 0
(C30 0.18450( 0) 0.52870( 0) 0.24589( 0
(H30 0.16518( 0) 0.56430( 0) 0.21921( 0
(C24 0.30377( 0) 0.39892( 0) 0.13024( 0
(H24 0.28361( 0) 0.36652( 0) 0.10229( 0
(C32 0.24311( 0) 0.42984( 0) 0.32561( 0
(H32 0.26338( 0) 0.39665( 0) 0.35309( 0
(C11 0.41959( 0) -0.00878( 0) 0.39784( 0
(H11 0.43095( 0) -0.05828( 0) 0.37834( 0
(C31 0.21627( 0) 0.56302( 0) 0.29128( 0
(H31 0.21746( 0) 0.62222( 0) 0.29538( 0
(C33 0.21220( 0) 0.39097( 0) 0.28282( 0
(H33 0.21105( 0) 0.33147( 0) 0.28135( 0
(C28 0.42868( 0) 0.41399( 0) 0.30298( 0
(H28A 0.45792( 0) 0.37731( 0) 0.32332( 0
(H28B 0.39504( 0) 0.43353( 0) 0.32797( 0
(H28C 0.45215( 0) 0.46233( 0) 0.28843( 0
(C35 0.11699( 0) 0.45178( 0) 0.15375( 0
(H35A 0.08205( 0) 0.48217( 0) 0.17166( 0
(H35B 0.09973( 0) 0.41432( 0) 0.12527( 0
(H35C 0.14624( 0) 0.49197( 0) 0.13654( 0
(C27 0.40246( 0) 0.27348( 0) 0.26037( 0
(H27A 0.36169( 0) 0.25235( 0) 0.27432( 0
(H27B 0.43668( 0) 0.25665( 0) 0.28563( 0
(H27C 0.41057( 0) 0.25009( 0) 0.22349( 0
(C34 0.15309( 0) 0.30787( 0) 0.18912( 0
(H34A 0.19646( 0) 0.28718( 0) 0.19519( 0
(H34B 0.13929( 0) 0.29327( 0) 0.15155( 0
(H34C 0.12428( 0) 0.28209( 0) 0.21613( 0
(O13 0.41711( 0) 0.64005( 0) 0.30150( 0
(O14 0.47421( 0) -0.15712( 0) 0.30320( 0
,(for (2) S22.Orthogonal coordinates (Angstrom
Orthogonalization matrix:
a b cosgamma c cosbeta 20.57970 0.00000 0.00000
0 b singamma -c sinbeta cosalpha* 0.00000 15.61610 0.00000
0 0 c sinbeta sinalpha* 0.00000 0.00000 23.64260
Atom X Y Z
(Ce1 6.8921(0.0001) 4.2852(0.0001) 11.5787(0.0002
(N3 4.3769(0.0001) 4.3681(0.0001) 11.5610(0.0002
(O11 5.8391(0.0001) 3.5931(0.0001) 9.5812(0.0002
(O3 8.5659(0.0001) 3.9101(0.0001) 13.1954(0.0002
(O9 5.8728(0.0001) 5.0674(0.0001) 13.5406(0.0002
(O7 6.0634(0.0001) 2.2757(0.0001) 12.5159(0.0002
(O5 8.7406(0.0001) 4.5135(0.0001) 10.1469(0.0002
(N1 8.1378(0.0001) 6.3159(0.0001) 12.3790(0.0002
(O1 6.3597(0.0001) 6.3086(0.0001) 10.5212(0.0002
(C8 9.3761(0.0001) 3.5925(0.0001) 9.5318(0.0002
(N2 7.9234(0.0001) 2.1455(0.0001) 10.7517(0.0002
(O6 10.3263(0.0001) 3.7524(0.0001) 8.7643(0.0002
(C21 4.5833(0.0001) 3.5908(0.0001) 9.3209(0.0002
(O10 4.1351(0.0001) 5.3627(0.0001) 14.9178(0.0002
(O8 5.8535(0.0001) 0.0498(0.0001) 12.6386(0.0002
(C14 6.3297(0.0001) 1.0766(0.0001) 12.1601(0.0002
(O4 9.9134(0.0001) 4.5744(0.0001) 14.8371(0.0002
(O12 4.0859(0.0001) 3.2656(0.0001) 8.2413(0.0002
(C7 9.2018(0.0001) 4.7963(0.0001) 13.8626(0.0002
(C1 6.8485(0.0001) 7.4687(0.0001) 10.7394(0.0002
(C15 4.6162(0.0001) 5.0962(0.0001) 13.8186(0.0002
(O2 6.5686(0.0001) 8.5031(0.0001) 10.1264(0.0002
(C16 3.7208(0.0001) 4.7407(0.0001) 12.6701(0.0002
(C20 3.7041(0.0001) 4.0210(0.0001) 10.4661(0.0002
(C2 7.8689(0.0001) 7.5112(0.0001) 11.8539(0.0002
(C6 9.0205(0.0001) 6.2126(0.0001) 13.3689(0.0002
(C13 7.3527(0.0001) 0.9791(0.0001) 11.0633(0.0002
(C9 8.8565(0.0001) 2.1967(0.0001) 9.7968(0.0002
(C5 9.6782(0.0001) 7.3175(0.0001) 13.8699(0.0002
(H5 10.2958(0.0001) 7.2248(0.0001) 14.5591(0.0002
(C18 1.6381(0.0001) 4.4450(0.0001) 11.5574(0.0002
(H18 0.7088(0.0001) 4.4781(0.0001) 11.5515(0.0002
(C19 2.3162(0.0001) 4.0607(0.0001) 10.4309(0.0002
(H19 1.8557(0.0001) 3.8305(0.0001) 9.6563(0.0002
(C23 6.9450(0.0001) 5.6027(0.0001) 4.0497(0.0002
(H23 7.0074(0.0001) 4.6750(0.0001) 4.0460(0.0002
(N7 5.0521(0.0001) 8.0345(0.0001) 7.7952(0.0002
(H7 5.4744(0.0001) 8.4013(0.0001) 8.4484(0.0002
(C17 2.3337(0.0001) 4.7840(0.0001) 12.7039(0.0002
(H17 1.8835(0.0001) 5.0346(0.0001) 13.4779(0.0002
(C3 8.4860(0.0001) 8.6693(0.0001) 12.3114(0.0002
(H3 8.2833(0.0001) 9.4962(0.0001) 11.9374(0.0002
(C25 6.7501(0.0001) 8.3082(0.0001) 3.9748(0.0002
(H25 6.6758(0.0001) 9.2343(0.0001) 3.9294(0.0002
(C10 9.2452(0.0001) 1.0636(0.0001) 9.1012(0.0002
(H10 9.9017(0.0001) 1.1105(0.0001) 8.4442(0.0002
(N4 8.2333(0.0001) 5.7341(0.0001) 6.0717(0.0002
(C4 9.4086(0.0001) 8.5634(0.0001) 13.3361(0.0002
(H4 9.8412(0.0001) 9.3197(0.0001) 13.6614(0.0002
(C26 7.4706(0.0001) 7.7415(0.0001) 4.9872(0.0002
(H26 7.8905(0.0001) 8.2787(0.0001) 5.6198(0.0002
(C12 7.6719(0.0001) -0.1851(0.0001) 10.4030(0.0002
(H12 7.2515(0.0001) -0.9857(0.0001) 10.6200(0.0002
(N6 3.1263(0.0001) 6.2685(0.0001) 4.6332(0.0002
(N5 6.1472(0.0001) 7.5515(0.0001) 3.0445(0.0002
(H5A 5.6893(0.0001) 7.9267(0.0001) 2.4205(0.0002
(C22 7.5748(0.0001) 6.3390(0.0001) 5.0680(0.0002
(C29 3.7288(0.0001) 6.8594(0.0001) 5.6676(0.0002
(C30 3.7970(0.0001) 8.2562(0.0001) 5.8135(0.0002
(H30 3.3994(0.0001) 8.8122(0.0001) 5.1827(0.0002
(C24 6.2515(0.0001) 6.2296(0.0001) 3.0792(0.0002
(H24 5.8366(0.0001) 5.7236(0.0001) 2.4184(0.0002
(C32 5.0031(0.0001) 6.7124(0.0001) 7.6983(0.0002
(H32 5.4203(0.0001) 6.1941(0.0001) 8.3480(0.0002
(C11 8.6350(0.0001) -0.1371(0.0001) 9.4060(0.0002
(H11 8.8688(0.0001) -0.9101(0.0001) 8.9449(0.0002
(C31 4.4508(0.0001) 8.7922(0.0001) 6.8866(0.0002
(H31 4.4753(0.0001) 9.7167(0.0001) 6.9836(0.0002
(C33 4.3670(0.0001) 6.1054(0.0001) 6.6866(0.0002
(H33 4.3433(0.0001) 5.1763(0.0001) 6.6518(0.0002
(C28 8.8221(0.0001) 6.4649(0.0001) 7.1632(0.0002
(H28A 9.4239(0.0001) 5.8921(0.0001) 7.6441(0.0002
(H28B 8.1298(0.0001) 6.7700(0.0001) 7.7541(0.0002
(H28C 9.3051(0.0001) 7.2198(0.0001) 6.8192(0.0002
(C35 2.4076(0.0001) 7.0550(0.0001) 3.6350(0.0002
(H35A 1.6886(0.0001) 7.5296(0.0001) 4.0585(0.0002
(H35B 2.0524(0.0001) 6.4701(0.0001) 2.9617(0.0002
(H35C 3.0096(0.0001) 7.6827(0.0001) 3.2282(0.0002
(C27 8.2825(0.0001) 4.2707(0.0001) 6.1558(0.0002
(H27A 7.4435(0.0001) 3.9407(0.0001) 6.4856(0.0002
(H27B 8.9867(0.0001) 4.0079(0.0001) 6.7530(0.0002
(H27C 8.4494(0.0001) 3.9054(0.0001) 5.2839(0.0002
(C34 3.1505(0.0001) 4.8077(0.0001) 4.4713(0.0002
(H34A 4.0431(0.0001) 4.4846(0.0001) 4.6148(0.0002
(H34B 2.8665(0.0001) 4.5797(0.0001) 3.5830(0.0002
(H34C 2.5576(0.0001) 4.4051(0.0001) 5.1099(0.0002
(O13 8.5840(0.0001) 9.9951(0.0001) 7.1282(0.0002
(O14 9.7591(0.0001) -2.4536(0.0001) 7.1684(0.0002
S23.Displacement parameters, U(I,J)x10**4
( exp(-2*pi**2(U11*h**2*(a*)**2+...+2*U12*h*k*(a*)*(b*)+
Atom U11 U22 U33 U23 U13 U12
(Ce1 352( 0) 272( 0) 353( 0) -8( 0) 4( 0) -18( 0
(N3 360( 0) 293( 0) 386( 0) -24( 0) -7( 0) -3( 0
(O11 443( 0) 467( 0) 371( 0) -78( 0) -11( 0) -37( 0
(O3 460( 0) 379( 0) 451( 0) 25( 0) -62( 0) 22( 0
(O9 398( 0) 442( 0) 366( 0) -102( 0) 14( 0) -7( 0
(O7 514( 0) 240( 0) 474( 0) 16( 0) 144( 0) -38( 0
(O5 448( 0) 388( 0) 488( 0) 25( 0) 122( 0) -56( 0
(N1 379( 0) 342( 0) 351( 0) 12( 0) -4( 0) -58( 0
(O1 534( 0) 267( 0) 474( 0) 55( 0) -111( 0) -21( 0
(C8 373( 0) 511( 0) 389( 0) 92( 0) 21( 0) 5( 0
(N2 409( 0) 318( 0) 362( 0) -5( 0) 45( 0) 27( 0
(O6 441( 0) 673( 0) 523( 0) 119( 0) 118( 0) -8( 0
(C21 503( 0) 300( 0) 379( 0) -6( 0) -49( 0) -41( 0
(O10 585( 0) 655( 0) 470( 0) -156( 0) 102( 0) -45( 0
(O8 729( 0) 327( 0) 565( 0) 18( 0) 185( 0) -70( 0
(C14 484( 0) 320( 0) 444( 0) 0( 0) 26( 0) -44( 0
(O4 490( 0) 782( 0) 528( 0) 72( 0) -127( 0) 6( 0
(O12 609( 0) 581( 0) 409( 0) -70( 0) -91( 0) -80( 0
(C7 309( 0) 555( 0) 389( 0) 29( 0) 5( 0) 11( 0
(C1 616( 0) 307( 0) 425( 0) 36( 0) -26( 0) -20( 0
(C15 496( 0) 281( 0) 394( 0) -33( 0) 52( 0) 2( 0
(O2 971( 0) 365( 0) 589( 0) 92( 0) -200( 0) -72( 0
(C16 360( 0) 298( 0) 425( 0) -35( 0) 10( 0) -29( 0
(C20 412( 0) 274( 0) 406( 0) -13( 0) -31( 0) -10( 0
(C2 499( 0) 324( 0) 395( 0) -8( 0) -3( 0) -59( 0
(C6 369( 0) 453( 0) 399( 0) -32( 0) 19( 0) -66( 0
(C13 532( 0) 317( 0) 406( 0) 21( 0) 80( 0) 9( 0
(C9 455( 0) 398( 0) 415( 0) 29( 0) 77( 0) 65( 0
(C5 539( 0) 612( 0) 516( 0) -67( 0) -114( 0) -176( 0
(H5 *****( 0
(C18 411( 0) 513( 0) 737( 0) -89( 0) -1( 0) -32( 0
(H18 *****( 0
(C19 405( 0) 408( 0) 590( 0) -58( 0) -115( 0) -41( 0
(H19 *****( 0
(C23 812( 0) 547( 0) 640( 0) 16( 0) -278( 0) 10( 0
(H23 *****( 0
(N7 828( 0) 754( 0) 542( 0) -89( 0) -121( 0) -172( 0
(H7 *****( 0
(C17 391( 0) 486( 0) 594( 0) -93( 0) 107( 0) -8( 0
(H17 *****( 0
(C3 790( 0) 351( 0) 603( 0) -26( 0) -35( 0) -186( 0
(H3 *****( 0
(C25 741( 0) 543( 0) 613( 0) 37( 0) -34( 0) 65( 0
(H25 *****( 0
(C10 800( 0) 516( 0) 702( 0) -37( 0) 349( 0) 100( 0
(H10 *****( 0
(N4 973( 0) 614( 0) 619( 0) 71( 0) -332( 0) -4( 0
(C4 809( 0) 525( 0) 587( 0) -97( 0) -76( 0) -292( 0
(H4 *****( 0
(C26 634( 0) 556( 0) 483( 0) 17( 0) -79( 0) -2( 0
(H26 *****( 0
(C12 947( 0) 313( 0) 711( 0) -55( 0) 294( 0) 1( 0
(H12 *****( 0
(N6 799( 0) 837( 0) 520( 0) -101( 0) -177( 0) -103( 0
(N5 669( 0) 801( 0) 516( 0) 118( 0) -104( 0) 163( 0
(H5A *****( 0
(C22 601( 0) 530( 0) 482( 0) 99( 0) -130( 0) -15( 0
(C29 638( 0) 590( 0) 464( 0) 10( 0) -36( 0) -95( 0
(C30 745( 0) 595( 0) 672( 0) 114( 0) -128( 0) 24( 0
(H30 *****( 0
(C24 709( 0) 773( 0) 593( 0) -44( 0) -190( 0) -19( 0
(H24 *****( 0
(C32 943( 0) 748( 0) 553( 0) 118( 0) -189( 0) -115( 0
(H32 *****( 0
(C11 1236( 0) 438( 0) 847( 0) -136( 0) 473( 0) 109( 0
(H11 *****( 0
(C31 811( 0) 560( 0) 803( 0) -100( 0) -71( 0) -78( 0
(H31 *****( 0
(C33 899( 0) 530( 0) 589( 0) 68( 0) -197( 0) -119( 0
(H33 *****( 0
(C28 1125( 0) 865( 0) 628( 0) 49( 0) -420( 0) -58( 0
(H28A *****( 0
(H28B *****( 0
(H28C *****( 0
(C35 913( 0) 1487( 0) 636( 0) 33( 0) -276( 0) -121( 0
(H35A *****( 0
(H35B *****( 0
(H35C *****( 0
(C27 1696( 0) 657( 0) 1071( 0) 219( 0) -618( 0) 94( 0
(H27A *****( 0
(H27B *****( 0
(H27C *****( 0
(C34 1291( 0) 940( 0) 1107( 0) -430( 0) -275( 0) -258( 0
(H34A *****( 0
(H34B *****( 0
(H34C *****( 0
(O13 402( 0) 842( 0) 610( 0) -457( 0) -88( 0) 30( 0
(O14 1503( 0) 1010( 0) 1084( 0) -91( 0) -324( 0) 560( 0
S24.Principal axes of the thermal ellipsoids, Uequiv. (x10**4 A**2) and ) Bequiv.(A**2
Atom R1 R2 R3 Uequiv. Bequiv. Rmax/Rmin
Ce1 361( 0) 349( 0) 268( 0) 326( 0) 2.57(0.00) 1.35
N3 393( 0) 359( 0) 287( 0) 347( 0) 2.74(0.00) 1.37
O11 520( 0) 440( 0) 321( 0) 427( 0) 3.37(0.00) 1.62
O3 518( 0) 421( 0) 352( 0) 430( 0) 3.40(0.00) 1.47
O9 514( 0) 397( 0) 295( 0) 402( 0) 3.17(0.00) 1.75
O7 641( 0) 359( 0) 228( 0) 409( 0) 3.23(0.00) 2.81
O5 593( 0) 428( 0) 303( 0) 441( 0) 3.48(0.00) 1.96
N1 423( 0) 351( 0) 298( 0) 357( 0) 2.82(0.00) 1.42
O1 626( 0) 395( 0) 253( 0) 425( 0) 3.35(0.00) 2.48
C8 561( 0) 378( 0) 333( 0) 424( 0) 3.35(0.00) 1.69
N2 440( 0) 345( 0) 304( 0) 363( 0) 2.87(0.00) 1.44
O6 747( 0) 551( 0) 338( 0) 546( 0) 4.31(0.00) 2.21
C21 526( 0) 367( 0) 289( 0) 394( 0) 3.11(0.00) 1.82
O10 786( 0) 564( 0) 360( 0) 570( 0) 4.50(0.00) 2.18
O8 855( 0) 464( 0) 302( 0) 540( 0) 4.27(0.00) 2.83
C14 505( 0) 434( 0) 308( 0) 416( 0) 3.28(0.00) 1.64
O4 804( 0) 622( 0) 374( 0) 600( 0) 4.74(0.00) 2.15
O12 680( 0) 583( 0) 337( 0) 533( 0) 4.21(0.00) 2.02
C7 560( 0) 385( 0) 309( 0) 418( 0) 3.30(0.00) 1.82
C1 621( 0) 431( 0) 296( 0) 449( 0) 3.55(0.00) 2.10
C15 518( 0) 382( 0) 271( 0) 390( 0) 3.08(0.00) 1.91
O2 1072( 0) 521( 0) 332( 0) 642( 0) 5.07(0.00) 3.22
C16 438( 0) 365( 0) 281( 0) 361( 0) 2.85(0.00) 1.56
C20 440( 0) 380( 0) 271( 0) 364( 0) 2.87(0.00) 1.62
C2 517( 0) 396( 0) 305( 0) 406( 0) 3.21(0.00) 1.69
C6 502( 0) 386( 0) 333( 0) 407( 0) 3.21(0.00) 1.51
C13 572( 0) 371( 0) 312( 0) 419( 0) 3.30(0.00) 1.83
C9 548( 0) 377( 0) 344( 0) 423( 0) 3.34(0.00) 1.59
C5 757( 0) 598( 0) 311( 0) 555( 0) 4.38(0.00) 2.43
C18 769( 0) 493( 0) 400( 0) 554( 0) 4.37(0.00) 1.92
C19 650( 0) 443( 0) 309( 0) 468( 0) 3.69(0.00) 2.10
C23 1017( 0) 550( 0) 431( 0) 666( 0) 5.26(0.00) 2.36
N7 971( 0) 727( 0) 427( 0) 708( 0) 5.59(0.00) 2.27
C17 681( 0) 452( 0) 338( 0) 490( 0) 3.87(0.00) 2.02
C3 860( 0) 605( 0) 279( 0) 581( 0) 4.59(0.00) 3.09
C25 764( 0) 629( 0) 504( 0) 632( 0) 4.99(0.00) 1.51
C10 1108( 0) 565( 0) 346( 0) 673( 0) 5.31(0.00) 3.20
N4 1175( 0) 627( 0) 403( 0) 735( 0) 5.81(0.00) 2.91
C4 992( 0) 637( 0) 292( 0) 640( 0) 5.06(0.00) 3.40
C26 668( 0) 557( 0) 447( 0) 558( 0) 4.40(0.00) 1.49
C12 1147( 0) 522( 0) 302( 0) 657( 0) 5.19(0.00) 3.80
N6 928( 0) 836( 0) 392( 0) 719( 0) 5.68(0.00) 2.37
N5 915( 0) 688( 0) 382( 0) 662( 0) 5.23(0.00) 2.39
C22 711( 0) 540( 0) 362( 0) 538( 0) 4.25(0.00) 1.96
C29 717( 0) 519( 0) 456( 0) 564( 0) 4.45(0.00) 1.57
C30 854( 0) 683( 0) 476( 0) 671( 0) 5.30(0.00) 1.79
C24 851( 0) 778( 0) 446( 0) 692( 0) 5.46(0.00) 1.91
C32 1087( 0) 698( 0) 459( 0) 748( 0) 5.91(0.00) 2.37
C11 1553( 0) 664( 0) 304( 0) 840( 0) 6.63(0.00) 5.11
C31 879( 0) 801( 0) 494( 0) 725( 0) 5.72(0.00) 1.78
C33 1031( 0) 501( 0) 484( 0) 672( 0) 5.31(0.00) 2.13
C28 1376( 0) 854( 0) 388( 0) 873( 0) 6.89(0.00) 3.55
C35 1522( 0) 1050( 0) 464( 0) 1012( 0) 7.99(0.00) 3.28
C27 2077( 0) 910( 0) 437( 0) 1141( 0) 9.01(0.00) 4.75
C34 1502( 0) 1412( 0) 424( 0) 1112( 0) 8.78(0.00) 3.55
O13 1205( 0) 411( 0) 238( 0) 618( 0) 4.88(0.00) 5.07
O14 1984( 0) 995( 0) 618( 0) 1199( 0) 9.47(0.00) 3.21
,(for (2) S25.Bond distances (Angstrom
uncorrected lower upper riding non-correlated
distance bound bound motion motion
Ce1 - N3 2.5167( 5) 2.5167 2.5685 2.5178 2.5426
Ce1 - O11 2.3618( 4) 2.3625 2.4281 2.3683 2.3953
Ce1 - O3 2.3571( 3) 2.3577 2.4211 2.3632 2.3894
Ce1 - O9 2.3452( 3) 2.3456 2.4098 2.3506 2.3777
Ce1 - O7 2.3671( 4) 2.3677 2.4375 2.3735 2.4026
Ce1 - O5 2.3493( 3) 2.3501 2.4174 2.3569 2.3838
Ce1 - N1 2.5132( 4) 2.5132 2.5711 2.5145 2.5421
Ce1 - O1 2.3443( 4) 2.3451 2.4152 2.3516 2.3802
Ce1 - N2 2.5151( 4) 2.5152 2.5731 2.5173 2.5442
N3 - C16 1.3414( 2) 1.3414 1.4436 1.3425 1.3925
N3 - C20 1.3311( 2) 1.3311 1.4371 1.3328 1.3841
O11 - C21 1.2825( 2) 1.2827 1.4030 1.2880 1.3429
O3 - C7 1.2786( 2) 1.2787 1.4071 1.2824 1.3429
O9 - C15 1.2873( 2) 1.2875 1.4051 1.2917 1.3463
O7 - C14 1.2789( 2) 1.2789 1.4233 1.2810 1.3511
O5 - C8 1.2770( 2) 1.2771 1.4078 1.2818 1.3425
N1 - C2 1.3329( 2) 1.3332 1.4501 1.3380 1.3916
N1 - C6 1.3303( 2) 1.3304 1.4439 1.3340 1.3872
O1 - C1 1.2777( 2) 1.2777 1.4320 1.2786 1.3548
C8 - O6 1.2318( 2) 1.2331 1.4107 1.2468 1.3219
C8 - C9 1.5128( 3) 1.5128 1.6219 1.5138 1.5673
N2 - C13 1.3354( 2) 1.3357 1.4587 1.3418 1.3972
N2 - C9 1.3361( 2) 1.3364 1.4599 1.3421 1.3981
C21 - O12 1.2323( 2) 1.2340 1.4004 1.2495 1.3172
C21 - C20 1.5065( 2) 1.5065 1.5982 1.5080 1.5524
O10 - C15 1.2291( 2) 1.2317 1.4016 1.2503 1.3167
O8 - C14 1.2288( 2) 1.2302 1.4090 1.2447 1.3196
C14 - C13 1.5030( 2) 1.5030 1.6145 1.5051 1.5588
O4 - C7 1.2270( 2) 1.2294 1.4126 1.2483 1.3210
C7 - C6 1.5107( 3) 1.5107 1.6086 1.5107 1.5597
C1 - O2 1.2346( 2) 1.2369 1.4422 1.2566 1.3396
C1 - C2 1.5116( 2) 1.5117 1.6203 1.5143 1.5660
C15 - C16 1.4991( 2) 1.4991 1.5932 1.4995 1.5462
C16 - C17 1.3882( 3) 1.3895 1.5169 1.4012 1.4532
C20 - C19 1.3889( 3) 1.3900 1.5089 1.4004 1.4495
C2 - C3 1.3897( 2) 1.3920 1.5560 1.4091 1.4740
C6 - C5 1.3801( 2) 1.3817 1.5343 1.3960 1.4580
C13 - C12 1.3760( 2) 1.3798 1.5576 1.4026 1.4687
C9 - C10 1.3852( 2) 1.3890 1.5617 1.4112 1.4754
(C5 - H5 0.9301( 1
C5 - C4 1.3820( 2) 1.3824 1.5405 1.3906 1.4615
(C18 - H18 0.9300( 2
C18 - C19 1.3699( 2) 1.3706 1.5041 1.3794 1.4374
C18 - C17 1.3831( 2) 1.3834 1.5239 1.3896 1.4537
(C19 - H19 0.9301( 1
(C23 - H23 0.9299( 2
C23 - C22 1.4056( 2) 1.4067 1.5911 1.4199 1.4989
C23 - C24 1.3475( 2) 1.3475 1.5754 1.3490 1.4614
(N7 - H7 0.8600( 1
N7 - C32 1.3265( 3) 1.3266 1.5441 1.3299 1.4353
N7 - C31 1.3271( 2) 1.3271 1.5339 1.3272 1.4305
(C17 - H17 0.9299( 1
(C3 - H3 0.9299( 1
C3 - C4 1.3829( 2) 1.3832 1.5518 1.3900 1.4675
(C25 - H25 0.9301( 2
C25 - C26 1.3657( 2) 1.3658 1.5519 1.3705 1.4589
C25 - N5 1.3423( 2) 1.3423 1.5269 1.3423 1.4346
(C10 - H10 0.9300( 1
C10 - C11 1.3809( 2) 1.3820 1.6171 1.3972 1.4996
N4 - C22 1.3442( 2) 1.3461 1.5685 1.3645 1.4573
N4 - C28 1.4396( 2) 1.4403 1.7010 1.4538 1.5707
N4 - C27 1.4666( 3) 1.4723 1.7609 1.5075 1.6166
(C4 - H4 0.9300( 1
(C26 - H26 0.9301( 1
C26 - C22 1.4087( 3) 1.4087 1.5657 1.4096 1.4872
(C12 - H12 0.9300( 1
C12 - C11 1.3871( 2) 1.3885 1.6297 1.4054 1.5091
N6 - C29 1.3350( 2) 1.3368 1.5561 1.3548 1.4464
N6 - C35 1.4600( 2) 1.4627 1.7106 1.4862 1.5866
N6 - C34 1.4699( 3) 1.4758 1.7239 1.5086 1.5999
(N5 - H5A 0.8601( 1
N5 - C24 1.3265( 3) 1.3265 1.5161 1.3295 1.4213
C29 - C30 1.4061( 3) 1.4067 1.5835 1.4161 1.4951
C29 - C33 1.4192( 2) 1.4200 1.6049 1.4319 1.5125
(C30 - H30 0.9301( 1
C30 - C31 1.3661( 2) 1.3664 1.5784 1.3734 1.4724
(C24 - H24 0.9299( 1
(C32 - H32 0.9299( 1
C32 - C33 1.3404( 2) 1.3405 1.5778 1.3460 1.4591
(C11 - H11 0.9299( 1
(C31 - H31 0.9299( 2
(C33 - H33 0.9301( 2
(C28 - H28A 0.9599( 1
(C28 - H28B 0.9599( 1
(C28 - H28C 0.9599( 1
(C35 - H35A 0.9600( 1
(C35 - H35B 0.9601( 1
(C35 - H35C 0.9601( 1
(C27 - H27A 0.9600( 1
(C27 - H27B 0.9600( 1
(C27 - H27C 0.9600( 2
(C34 - H34A 0.9600( 2
(C34 - H34B 0.9600( 2
(C34 - H34C 0.9599( 1
(S26.Bond angles (deg
Angle s.u .
N3 - Ce1 - O11 63.77 0.01
N3 - Ce1 - O3 136.04 0.01
N3 - Ce1 - O9 63.93 0.01
N3 - Ce1 - O7 71.39 0.01
N3 - Ce1 - O5 141.16 0.01
N3 - Ce1 - N1 118.10 0.01
N3 - Ce1 - O1 75.01 0.01
N3 - Ce1 - N2 115.82 0.01
O11 - Ce1 - O3 148.22 0.01
O11 - Ce1 - O9 127.70 0.01
O11 - Ce1 - O7 85.99 0.01
O11 - Ce1 - O5 82.17 0.01
O11 - Ce1 - N1 136.65 0.01
O11 - Ce1 - O1 76.71 0.01
O11 - Ce1 - N2 69.84 0.01
O3 - Ce1 - O9 77.76 0.01
O3 - Ce1 - O7 80.91 0.01
O3 - Ce1 - O5 82.81 0.01
O3 - Ce1 - N1 63.78 0.01
O3 - Ce1 - O1 127.45 0.01
O3 - Ce1 - N2 78.40 0.01
O9 - Ce1 - O7 78.45 0.01
O9 - Ce1 - O5 145.03 0.01
O9 - Ce1 - N1 71.31 0.01
O9 - Ce1 - O1 89.47 0.01
O9 - Ce1 - N2 137.48 0.01
O7 - Ce1 - O5 126.82 0.01
O7 - Ce1 - N1 137.17 0.01
O7 - Ce1 - O1 146.28 0.01
O7 - Ce1 - N2 63.35 0.01
O5 - Ce1 - N1 74.07 0.01
O5 - Ce1 - O1 79.62 0.01
O5 - Ce1 - N2 63.87 0.01
N1 - Ce1 - O1 63.82 0.01
N1 - Ce1 - N2 126.08 0.01
O1 - Ce1 - N2 132.77 0.01
Ce1 - N3 - C16 119.48 0.01
Ce1 - N3 - C20 120.15 0.01
C16 - N3 - C20 120.35 0.02
Ce1 - O11 - C21 127.50 0.01
Ce1 - O3 - C7 126.92 0.01
Ce1 - O9 - C15 127.76 0.01
Ce1 - O7 - C14 127.80 0.01
Ce1 - O5 - C8 127.96 0.01
Ce1 - N1 - C2 119.94 0.01
Ce1 - N1 - C6 120.20 0.01
C2 - N1 - C6 119.78 0.01
Ce1 - O1 - C1 128.30 0.01
O5 - C8 - O6 126.18 0.01
O5 - C8 - C9 114.21 0.01
O6 - C8 - C9 119.60 0.01
Ce1 - N2 - C13 119.41 0.01
Ce1 - N2 - C9 119.26 0.01
C13 - N2 - C9 119.92 0.01
O11 - C21 - O12 125.00 0.01
O11 - C21 - C20 114.62 0.01
O12 - C21 - C20 120.38 0.02
O7 - C14 - O8 126.47 0.01
O7 - C14 - C13 113.93 0.01
O8 - C14 - C13 119.59 0.01
O3 - C7 - O4 125.28 0.02
O3 - C7 - C6 114.81 0.01
O4 - C7 - C6 119.91 0.01
O1 - C1 - O2 126.10 0.01
O1 - C1 - C2 114.18 0.01
O2 - C1 - C2 119.71 0.01
O9 - C15 - O10 125.46 0.01
O9 - C15 - C16 114.35 0.01
O10 - C15 - C16 120.18 0.02
N3 - C16 - C15 114.03 0.01
N3 - C16 - C17 121.17 0.01
C15 - C16 - C17 124.81 0.01
N3 - C20 - C21 113.88 0.01
N3 - C20 - C19 121.23 0.01
C21 - C20 - C19 124.89 0.01
N1 - C2 - C1 113.67 0.01
N1 - C2 - C3 121.87 0.01
C1 - C2 - C3 124.46 0.01
N1 - C6 - C7 113.31 0.01
N1 - C6 - C5 121.61 0.01
C7 - C6 - C5 125.08 0.01
N2 - C13 - C14 113.86 0.01
N2 - C13 - C12 121.86 0.01
C14 - C13 - C12 124.26 0.01
C8 - C9 - N2 113.61 0.01
C8 - C9 - C10 124.78 0.01
N2 - C9 - C10 121.57 0.01
C6 - C5 - H5 120.37 0.02
C6 - C5 - C4 119.25 0.01
H5 - C5 - C4 120.38 0.02
H18 - C18 - C19 119.96 0.02
H18 - C18 - C17 119.94 0.02
C19 - C18 - C17 120.10 0.02
C20 - C19 - C18 118.80 0.01
C20 - C19 - H19 120.59 0.02
C18 - C19 - H19 120.61 0.02
H23 - C23 - C22 119.71 0.02
H23 - C23 - C24 119.72 0.02
C22 - C23 - C24 120.58 0.01
H7 - N7 - C32 119.92 0.02
H7 - N7 - C31 119.93 0.02
C32 - N7 - C31 120.15 0.01
C16 - C17 - C18 118.34 0.01
C16 - C17 - H17 120.83 0.02
C18 - C17 - H17 120.83 0.02
C2 - C3 - H3 120.78 0.02
C2 - C3 - C4 118.45 0.01
H3 - C3 - C4 120.77 0.02
H25 - C25 - C26 119.44 0.02
H25 - C25 - N5 119.45 0.02
C26 - C25 - N5 121.12 0.01
C9 - C10 - H10 120.77 0.02
C9 - C10 - C11 118.45 0.01
H10 - C10 - C11 120.77 0.02
C22 - N4 - C28 122.55 0.01
C22 - N4 - C27 120.55 0.01
C28 - N4 - C27 116.70 0.01
C5 - C4 - C3 119.04 0.01
C5 - C4 - H4 120.48 0.02
C3 - C4 - H4 120.48 0.02
C25 - C26 - H26 120.18 0.02
C25 - C26 - C22 119.65 0.01
H26 - C26 - C22 120.17 0.02
C13 - C12 - H12 120.77 0.02
C13 - C12 - C11 118.48 0.01
H12 - C12 - C11 120.76 0.02
C29 - N6 - C35 120.89 0.01
C29 - N6 - C34 121.18 0.01
C35 - N6 - C34 117.92 0.01
C25 - N5 - H5A 119.73 0.02
C25 - N5 - C24 120.55 0.01
H5A - N5 - C24 119.71 0.02
C23 - C22 - N4 121.64 0.01
C23 - C22 - C26 116.54 0.01
N4 - C22 - C26 121.81 0.01
N6 - C29 - C30 122.82 0.01
N6 - C29 - C33 121.61 0.01
C30 - C29 - C33 115.56 0.01
C29 - C30 - H30 120.18 0.02
C29 - C30 - C31 119.63 0.01
H30 - C30 - C31 120.19 0.02
C23 - C24 - N5 121.53 0.01
C23 - C24 - H24 119.23 0.02
N5 - C24 - H24 119.24 0.02
N7 - C32 - H32 119.20 0.02
N7 - C32 - C33 121.60 0.01
H32 - C32 - C33 119.20 0.02
C10 - C11 - C12 119.70 0.01
C10 - C11 - H11 120.15 0.02
C12 - C11 - H11 120.15 0.02
N7 - C31 - C30 122.05 0.01
N7 - C31 - H31 118.97 0.02
C30 - C31 - H31 118.98 0.02
C29 - C33 - C32 120.98 0.01
C29 - C33 - H33 119.50 0.02
C32 - C33 - H33 119.52 0.02
N4 - C28 - H28A 109.47 0.02
N4 - C28 - H28B 109.46 0.02
N4 - C28 - H28C 109.47 0.01
H28A - C28 - H28B 109.48 0.02
H28A - C28 - H28C 109.47 0.02
H28B - C28 - H28C 109.48 0.02
N6 - C35 - H35A 109.48 0.01
N6 - C35 - H35B 109.47 0.02
N6 - C35 - H35C 109.47 0.02
H35A - C35 - H35B 109.48 0.02
H35A - C35 - H35C 109.47 0.02
H35B - C35 - H35C 109.45 0.02
N4 - C27 - H27A 109.47 0.01
N4 - C27 - H27B 109.48 0.01
N4 - C27 - H27C 109.47 0.02
H27A - C27 - H27B 109.47 0.02
H27A - C27 - H27C 109.46 0.02
H27B - C27 - H27C 109.47 0.02
N6 - C34 - H34A 109.47 0.01
N6 - C34 - H34B 109.46 0.02
N6 - C34 - H34C 109.47 0.01
H34A - C34 - H34B 109.48 0.02
H34A - C34 - H34C 109.49 0.02
H34B - C34 - H34C 109.46 0.02
Number of angles: 180
(
S27. Torsion angles (deg
Angle s.u .
O11 -Ce1 -N3 -C16 177.43 0.01
O11 -Ce1 -N3 -C20 -1.35 0.01
O3 -Ce1 -N3 -C16 28.75 0.02
O3 -Ce1 -N3 -C20 -150.03 0.01
O9 -Ce1 -N3 -C16 -3.32 0.01
O9 -Ce1 -N3 -C20 177.90 0.01
O7 -Ce1 -N3 -C16 82.64 0.01
O7 -Ce1 -N3 -C20 -96.14 0.01
O5 -Ce1 -N3 -C16 -151.20 0.01
O5 -Ce1 -N3 -C20 30.02 0.02
N1 -Ce1 -N3 -C16 -51.59 0.01
N1 -Ce1 -N3 -C20 129.64 0.01
O1 -Ce1 -N3 -C16 -100.24 0.01
O1 -Ce1 -N3 -C20 80.99 0.01
N2 -Ce1 -N3 -C16 129.12 0.01
N2 -Ce1 -N3 -C20 -49.66 0.01
N3 -Ce1 -O11 -C21 2.54 0.01
O3 -Ce1 -O11 -C21 139.29 0.02
O9 -Ce1 -O11 -C21 1.69 0.02
O7 -Ce1 -O11 -C21 73.75 0.01
O5 -Ce1 -O11 -C21 -158.22 0.01
N1 -Ce1 -O11 -C21 -101.52 0.02
O1 -Ce1 -O11 -C21 -77.10 0.01
N2 -Ce1 -O11 -C21 136.81 0.02
N3 -Ce1 -O3 -C7 -94.70 0.02
O11 -Ce1 -O3 -C7 147.60 0.02
O9 -Ce1 -O3 -C7 -65.49 0.01
O7 -Ce1 -O3 -C7 -145.54 0.01
O5 -Ce1 -O3 -C7 85.27 0.01
N1 -Ce1 -O3 -C7 9.52 0.01
O1 -Ce1 -O3 -C7 14.26 0.02
N2 -Ce1 -O3 -C7 149.98 0.01
N3 -Ce1 -O9 -C15 6.42 0.01
O11 -Ce1 -O9 -C15 7.27 0.02
O3 -Ce1 -O9 -C15 -151.42 0.01
O7 -Ce1 -O9 -C15 -68.35 0.01
O5 -Ce1 -O9 -C15 150.84 0.02
N1 -Ce1 -O9 -C15 142.40 0.02
O1 -Ce1 -O9 -C15 79.96 0.02
N2 -Ce1 -O9 -C15 -94.17 0.02
N3 -Ce1 -O7 -C14 125.30 0.02
O11 -Ce1 -O7 -C14 61.64 0.02
O3 -Ce1 -O7 -C14 -89.31 0.01
O9 -Ce1 -O7 -C14 -168.56 0.01
O5 -Ce1 -O7 -C14 -15.47 0.02
N1 -Ce1 -O7 -C14 -123.12 0.02
O1 -Ce1 -O7 -C14 120.29 0.02
N2 -Ce1 -O7 -C14 -7.79 0.01
N3 -Ce1 -O5 -C8 -94.48 0.02
O11 -Ce1 -O5 -C8 -66.36 0.02
O3 -Ce1 -O5 -C8 85.55 0.01
O9 -Ce1 -O5 -C8 141.95 0.02
O7 -Ce1 -O5 -C8 12.62 0.02
N1 -Ce1 -O5 -C8 150.27 0.02
O1 -Ce1 -O5 -C8 -144.20 0.01
N2 -Ce1 -O5 -C8 4.97 0.01
N3 -Ce1 -N1 -C2 -52.15 0.01
N3 -Ce1 -N1 -C6 124.70 0.01
O11 -Ce1 -N1 -C2 28.40 0.02
O11 -Ce1 -N1 -C6 -154.75 0.01
O3 -Ce1 -N1 -C2 177.57 0.01
O3 -Ce1 -N1 -C6 -5.59 0.01
O9 -Ce1 -N1 -C2 -97.19 0.01
O9 -Ce1 -N1 -C6 79.66 0.01
O7 -Ce1 -N1 -C2 -144.66 0.01
O7 -Ce1 -N1 -C6 32.19 0.02
O5 -Ce1 -N1 -C2 87.83 0.01
O5 -Ce1 -N1 -C6 -95.32 0.01
O1 -Ce1 -N1 -C2 1.76 0.01
O1 -Ce1 -N1 -C6 178.60 0.01
N2 -Ce1 -N1 -C2 127.07 0.01
N2 -Ce1 -N1 -C6 -56.09 0.02
N3 -Ce1 -O1 -C1 132.68 0.02
O11 -Ce1 -O1 -C1 -161.33 0.02
O3 -Ce1 -O1 -C1 -4.50 0.02
O9 -Ce1 -O1 -C1 69.58 0.02
O7 -Ce1 -O1 -C1 137.59 0.02
O5 -Ce1 -O1 -C1 -77.01 0.02
N1 -Ce1 -O1 -C1 0.23 0.01
N2 -Ce1 -O1 -C1 -115.82 0.02
N3 -Ce1 -N2 -C13 -38.86 0.01
N3 -Ce1 -N2 -C9 127.57 0.01
O11 -Ce1 -N2 -C13 -84.39 0.01
O11 -Ce1 -N2 -C9 82.04 0.01
O3 -Ce1 -N2 -C13 96.94 0.01
O3 -Ce1 -N2 -C9 -96.63 0.01
O9 -Ce1 -N2 -C13 39.90 0.02
O9 -Ce1 -N2 -C9 -153.67 0.01
O7 -Ce1 -N2 -C13 11.39 0.01
O7 -Ce1 -N2 -C9 177.82 0.01
O5 -Ce1 -N2 -C13 -175.45 0.01
O5 -Ce1 -N2 -C9 -9.02 0.01
N1 -Ce1 -N2 -C13 141.91 0.01
N1 -Ce1 -N2 -C9 -51.66 0.02
O1 -Ce1 -N2 -C13 -132.08 0.01
O1 -Ce1 -N2 -C9 34.35 0.02
Ce1 -N3 -C16 -C15 1.00 0.02
Ce1 -N3 -C16 -C17 -179.25 0.01
C20 -N3 -C16 -C15 179.77 0.01
C20 -N3 -C16 -C17 -0.48 0.02
Ce1 -N3 -C20 -C21 0.44 0.02
Ce1 -N3 -C20 -C19 -179.88 0.01
C16 -N3 -C20 -C21 -178.33 0.01
C16 -N3 -C20 -C19 1.35 0.02
Ce1 -O11 -C21 -O12 177.12 0.01
Ce1 -O11 -C21 -C20 -3.23 0.02
Ce1 -O3 -C7 -O4 168.04 0.01
Ce1 -O3 -C7 -C6 -11.71 0.02
Ce1 -O9 -C15 -O10 170.63 0.01
Ce1 -O9 -C15 -C16 -8.19 0.02
Ce1 -O7 -C14 -O8 -177.63 0.01
Ce1 -O7 -C14 -C13 3.64 0.02
Ce1 -O5 -C8 -O6 178.35 0.01
Ce1 -O5 -C8 -C9 -0.85 0.02
Ce1 -N1 -C2 -C1 -3.18 0.02
Ce1 -N1 -C2 -C3 176.81 0.01
C6 -N1 -C2 -C1 179.96 0.01
C6 -N1 -C2 -C3 -0.05 0.02
Ce1 -N1 -C6 -C7 2.53 0.02
Ce1 -N1 -C6 -C5 -177.17 0.01
C2 -N1 -C6 -C7 179.38 0.01
C2 -N1 -C6 -C5 -0.32 0.02
Ce1 -O1 -C1 -O2 177.47 0.01
Ce1 -O1 -C1 -C2 -1.86 0.02
O5 -C8 -C9 -N2 -7.54 0.02
O5 -C8 -C9 -C10 169.95 0.01
O6 -C8 -C9 -N2 173.21 0.01
O6 -C8 -C9 -C10 -9.31 0.02
Ce1 -N2 -C13 -C14 -14.03 0.02
Ce1 -N2 -C13 -C12 164.66 0.01
C9 -N2 -C13 -C14 179.63 0.01
C9 -N2 -C13 -C12 -1.68 0.02
Ce1 -N2 -C9 -C8 11.90 0.02
Ce1 -N2 -C9 -C10 -165.68 0.01
C13 -N2 -C9 -C8 178.26 0.01
C13 -N2 -C9 -C10 0.69 0.02
O11 -C21 -C20 -N3 1.57 0.02
O11 -C21 -C20 -C19 -178.10 0.01
O12 -C21 -C20 -N3 -178.77 0.01
O12 -C21 -C20 -C19 1.57 0.02
O7 -C14 -C13 -N2 7.30 0.02
O7 -C14 -C13 -C12 -171.35 0.01
O8 -C14 -C13 -N2 -171.52 0.01
O8 -C14 -C13 -C12 9.83 0.02
O3 -C7 -C6 -N1 5.08 0.02
O3 -C7 -C6 -C5 -175.24 0.01
O4 -C7 -C6 -N1 -174.69 0.01
O4 -C7 -C6 -C5 5.00 0.02
O1 -C1 -C2 -N1 3.19 0.02
O1 -C1 -C2 -C3 -176.80 0.01
O2 -C1 -C2 -N1 -176.19 0.01
O2 -C1 -C2 -C3 3.82 0.02
O9 -C15 -C16 -N3 3.99 0.02
O9 -C15 -C16 -C17 -175.75 0.01
O10 -C15 -C16 -N3 -174.89 0.01
O10 -C15 -C16 -C17 5.37 0.02
N3 -C16 -C17 -C18 -0.63 0.02
N3 -C16 -C17 -H17 179.37 0.02
C15 -C16 -C17 -C18 179.09 0.01
C15 -C16 -C17 -H17 -0.91 0.03
N3 -C20 -C19 -C18 -1.08 0.02
N3 -C20 -C19 -H19 178.92 0.02
C21 -C20 -C19 -C18 178.56 0.01
C21 -C20 -C19 -H19 -1.44 0.03
N1 -C2 -C3 -H3 -179.64 0.02
N1 -C2 -C3 -C4 0.35 0.02
C1 -C2 -C3 -H3 0.35 0.03
C1 -C2 -C3 -C4 -179.66 0.01
N1 -C6 -C5 -H5 -179.64 0.02
N1 -C6 -C5 -C4 0.37 0.02
C7 -C6 -C5 -H5 0.70 0.03
C7 -C6 -C5 -C4 -179.29 0.01
N2 -C13 -C12 -H12 -178.65 0.02
N2 -C13 -C12 -C11 1.34 0.02
C14 -C13 -C12 -H12 -0.11 0.03
C14 -C13 -C12 -C11 179.88 0.01
C8 -C9 -C10 -H10 3.29 0.03
C8 -C9 -C10 -C11 -176.69 0.01
N2 -C9 -C10 -H10 -179.41 0.02
N2 -C9 -C10 -C11 0.60 0.02
C6 -C5 -C4 -C3 -0.06 0.02
C6 -C5 -C4 -H4 179.93 0.02
H5 -C5 -C4 -C3 179.95 0.02
H5 -C5 -C4 -H4 -0.07 0.03
H18 -C18 -C19 -C20 179.94 0.02
H18 -C18 -C19 -H19 -0.06 0.03
C17 -C18 -C19 -C20 -0.06 0.02
C17 -C18 -C19 -H19 179.95 0.02
H18 -C18 -C17 -C16 -179.12 0.02
H18 -C18 -C17 -H17 0.88 0.03
C19 -C18 -C17 -C16 0.88 0.02
C19 -C18 -C17 -H17 -179.12 0.02
H23 -C23 -C22 -N4 -2.29 0.03
H23 -C23 -C22 -C26 178.19 0.02
C24 -C23 -C22 -N4 177.69 0.01
C24 -C23 -C22 -C26 -1.83 0.02
H23 -C23 -C24 -N5 -179.52 0.02
H23 -C23 -C24 -H24 0.46 0.03
C22 -C23 -C24 -N5 0.50 0.02
C22 -C23 -C24 -H24 -179.52 0.02
H7 -N7 -C32 -H32 0.73 0.03
H7 -N7 -C32 -C33 -179.27 0.02
C31 -N7 -C32 -H32 -179.26 0.02
C31 -N7 -C32 -C33 0.75 0.02
H7 -N7 -C31 -C30 178.32 0.02
H7 -N7 -C31 -H31 -1.69 0.03
C32 -N7 -C31 -C30 -1.70 0.02
C32 -N7 -C31 -H31 178.30 0.02
C2 -C3 -C4 -C5 -0.29 0.02
C2 -C3 -C4 -H4 179.73 0.02
H3 -C3 -C4 -C5 179.70 0.02
H3 -C3 -C4 -H4 -0.28 0.03
H25 -C25 -C26 -H26 -0.65 0.03
H25 -C25 -C26 -C22 179.36 0.02
N5 -C25 -C26 -H26 179.37 0.02
N5 -C25 -C26 -C22 -0.63 0.02
H25 -C25 -N5 -H5A -0.78 0.03
H25 -C25 -N5 -C24 179.22 0.02
C26 -C25 -N5 -H5A 179.20 0.02
C26 -C25 -N5 -C24 -0.80 0.02
C9 -C10 -C11 -C12 -0.92 0.02
C9 -C10 -C11 -H11 179.09 0.02
H10 -C10 -C11 -C12 179.10 0.02
H10 -C10 -C11 -H11 -0.90 0.03
C28 -N4 -C22 -C23 -176.50 0.01
C28 -N4 -C22 -C26 2.99 0.02
C27 -N4 -C22 -C23 -1.77 0.02
C27 -N4 -C22 -C26 177.73 0.01
C22 -N4 -C28 -H28A -165.78 0.02
C22 -N4 -C28 -H28B 74.22 0.02
C22 -N4 -C28 -H28C -45.78 0.02
C27 -N4 -C28 -H28A 19.30 0.02
C27 -N4 -C28 -H28B -100.70 0.02
C27 -N4 -C28 -H28C 139.30 0.02
C22 -N4 -C27 -H27A -76.72 0.02
C22 -N4 -C27 -H27B 163.27 0.02
C22 -N4 -C27 -H27C 43.27 0.02
C28 -N4 -C27 -H27A 98.31 0.02
C28 -N4 -C27 -H27B -21.70 0.02
C28 -N4 -C27 -H27C -141.70 0.02
C25 -C26 -C22 -C23 1.88 0.02
C25 -C26 -C22 -N4 -177.64 0.01
H26 -C26 -C22 -C23 -178.11 0.02
H26 -C26 -C22 -N4 2.37 0.03
C13 -C12 -C11 -C10 -0.01 0.02
C13 -C12 -C11 -H11 179.98 0.02
H12 -C12 -C11 -C10 179.98 0.02
H12 -C12 -C11 -H11 -0.03 0.03
C35 -N6 -C29 -C30 -4.72 0.02
C35 -N6 -C29 -C33 176.40 0.01
C34 -N6 -C29 -C30 176.03 0.01
C34 -N6 -C29 -C33 -2.85 0.02
C29 -N6 -C35 -H35A -60.88 0.02
C29 -N6 -C35 -H35B 179.11 0.02
C29 -N6 -C35 -H35C 59.13 0.02
C34 -N6 -C35 -H35A 118.39 0.02
C34 -N6 -C35 -H35B -1.62 0.02
C34 -N6 -C35 -H35C -121.60 0.02
C29 -N6 -C34 -H34A -46.12 0.02
C29 -N6 -C34 -H34B -166.11 0.02
C29 -N6 -C34 -H34C 73.91 0.02
C35 -N6 -C34 -H34A 134.61 0.02
C35 -N6 -C34 -H34B 14.62 0.02
C35 -N6 -C34 -H34C -105.36 0.02
C25 -N5 -C24 -C23 0.87 0.02
C25 -N5 -C24 -H24 -179.11 0.02
H5A -N5 -C24 -C23 -179.13 0.02
H5A -N5 -C24 -H24 0.89 0.03
N6 -C29 -C30 -H30 1.13 0.03
N6 -C29 -C30 -C31 -178.85 0.01
C33 -C29 -C30 -H30 -179.93 0.02
C33 -C29 -C30 -C31 0.09 0.02
N6 -C29 -C33 -C32 177.96 0.01
N6 -C29 -C33 -H33 -2.05 0.03
C30 -C29 -C33 -C32 -1.00 0.02
C30 -C29 -C33 -H33 179.00 0.02
C29 -C30 -C31 -N7 1.25 0.02
C29 -C30 -C31 -H31 -178.75 0.02
H30 -C30 -C31 -N7 -178.73 0.02
H30 -C30 -C31 -H31 1.27 0.03
N7 -C32 -C33 -C29 0.62 0.02
N7 -C32 -C33 -H33 -179.38 0.02
H32 -C32 -C33 -C29 -179.38 0.02
H32 -C32 -C33 -H33 0.62 0.03
Number of torsion angles: 284
S28.Interatomic contacts less than 4.00 Angstrom, involving atoms of the original set
uncorrected lower upper riding non-correlated
distance bound bound motion motion
Ce1 ...C8 3.2924( 5) 3.2928 3.3381 3.2963 3.3154
Ce1 ...C21 3.3032( 4) 3.3033 3.3465 3.3058 3.3249
Ce1 ...C14 3.3090( 6) 3.3093 3.3583 3.3125 3.3338
Ce1 ...C7 3.2881( 5) 3.2885 3.3339 3.2921 3.3112
Ce1 ...C1 3.2926( 6) 3.2931 3.3451 3.2980 3.3191
Ce1 ...C15 3.2946( 4) 3.2948 3.3377 3.2971 3.3163
Ce1 ...C16 3.3847( 6) 3.3847 3.4243 3.3860 3.4045
Ce1 ...C20 3.3869( 6) 3.3869 3.4261 3.3880 3.4065
Ce1 ...C2 3.3818( 6) 3.3820 3.4296 3.3848 3.4058
Ce1 ...C6 3.3837( 4) 3.3839 3.4288 3.3867 3.4064
Ce1 ...C13 3.3776( 6) 3.3778 3.4256 3.3810 3.4017
Ce1 ...C9 3.3758( 4) 3.3761 3.4220 3.3798 3.3991
N3 ...O11 2.5804( 3) 2.5807 2.6408 2.5846 2.6107
N3 ...O9 2.5779( 4) 2.5781 2.6376 2.5812 2.6078
N3 ...O7 2.8521( 4) 2.8521 2.9041 2.8535 2.8781
N3 ...O1 2.9628( 4) 2.9630 3.0149 2.9655 2.9889
N3 ...C21 2.3802( 4) 2.3803 2.4422 2.3828 2.4112
N3 ...O10 3.5094( 6) 3.5109 3.5646 3.5186 3.5378
N3 ...C14 3.8739( 6) 3.8739 3.9141 3.8754 3.8940
N3 ...O12 3.5100( 6) 3.5112 3.5633 3.5179 3.5372
N3 ...C15 2.3842( 4) 2.3843 2.4458 2.3866 2.4150
N3 ...C18 2.7398( 5) 2.7414 2.8086 2.7502 2.7750
(N3 ...H18 3.6698( 7
N3 ...C19 2.3702( 4) 2.3711 2.4432 2.3783 2.4072
N3 ...H19 3.2052( 5 )
N3 ...C17 2.3777( 4) 2.3790 2.4524 2.3874 2.4157
(N3 ...H17 3.2150( 4
(N3 ...H32 3.8401( 6
O11 ...O7 3.2247( 5) 3.2247 3.2749 3.2255 3.2498
O11 ...O5 3.0961( 5) 3.0961 3.1523 3.0962 3.1242
O11 ...O1 2.9204( 5) 2.9204 2.9837 2.9217 2.9520
O11 ...C8 3.5374( 7) 3.5374 3.5865 3.5383 3.5619
O11 ...N2 2.7947( 4) 2.7947 2.8480 2.7962 2.8214
O11 ...C14 3.6366( 5) 3.6366 3.6814 3.6375 3.6590
O11 ...O12 2.2307( 3) 2.2311 2.3233 2.2370 2.2772
O11 ...C16 3.9173( 5) 3.9175 3.9580 3.9198 3.9377
O11 ...C20 2.3504( 4) 2.3506 2.4140 2.3541 2.3823
O11 ...C13 3.3646( 4) 3.3647 3.4130 3.3662 3.3888
O11 ...C9 3.3318( 6) 3.3318 3.3819 3.3328 3.3569
O11 ...C19 3.6539( 7) 3.6539 3.7021 3.6552 3.6780
(O11 ...H19 3.9912( 8
O11 ...C32 3.7382( 6) 3.7404 3.8001 3.7499 3.7703
(O11 ...H32 2.9089( 5
(O11 ...H33 3.6503( 5
(O11 ...H27A 3.5039( 6
O3 ...O9 2.9515( 5) 2.9515 3.0074 2.9520 2.9794
O3 ...O7 3.0652( 4) 3.0652 3.1181 3.0665 3.0916
O3 ...O5 3.1125( 6) 3.1125 3.1674 3.1128 3.1400
O3 ...N1 2.5764( 4) 2.5766 2.6401 2.5805 2.6083
O3 ...C8 3.7656( 7) 3.7656 3.8104 3.7665 3.7880
O3 ...N2 3.0819( 4) 3.0820 3.1331 3.0841 3.1075
O3 ...C14 3.7552( 5) 3.7552 3.8020 3.7555 3.7786
O3 ...O4 2.2254( 3) 2.2265 2.3242 2.2359 2.2754
O3 ...C2 3.9055( 7) 3.9055 3.9513 3.9065 3.9284
O3 ...C6 2.3533( 4) 2.3534 2.4254 2.3554 2.3894
O3 ...C13 3.8221( 5) 3.8221 3.8668 3.8225 3.8444
O3 ...C9 3.8172( 6) 3.8172 3.8611 3.8175 3.8391
O3 ...C5 3.6473( 6) 3.6476 3.7042 3.6516 3.6759
(O3 ...H5 3.9799( 6
O9 ...O7 2.9799( 5) 2.9800 3.0399 2.9818 3.0099
O9 ...N1 2.8352( 4) 2.8352 2.8891 2.8358 2.8621
O9 ...O1 3.3007( 6) 3.3007 3.3491 3.3018 3.3249
O9 ...O10 2.2369( 3) 2.2379 2.3310 2.2466 2.2844
O9 ...C7 3.3555( 7) 3.3556 3.4074 3.3576 3.3815
O9 ...C1 3.8164( 5) 3.8166 3.8609 3.8199 3.8388
O9 ...C16 2.3443( 4) 2.3444 2.4097 2.3463 2.3770
O9 ...C20 3.9052( 5) 3.9053 3.9458 3.9069 3.9255
O9 ...C2 3.5778( 4) 3.5779 3.6226 3.5795 3.6002
O9 ...C6 3.3539( 6) 3.3539 3.4042 3.3551 3.3791
O9 ...C17 3.6477( 7) 3.6479 3.6978 3.6507 3.6728
(O9 ...H17 3.9900( 8
O7 ...N2 2.5669( 4) 2.5670 2.6301 2.5693 2.5985
O7 ...C21 3.7588( 6) 3.7589 3.7983 3.7605 3.7786
O7 ...O8 2.2392( 4) 2.2396 2.3415 2.2461 2.2906
O7 ...C15 3.4273( 5) 3.4273 3.4794 3.4279 3.4533
O7 ...C16 3.4041( 5) 3.4041 3.4497 3.4055 3.4269
O7 ...C20 3.5796( 4) 3.5796 3.6185 3.5804 3.5991
O7 ...C13 2.3353( 3) 2.3353 2.4108 2.3354 2.3730
O7 ...C9 3.8989( 5) 3.8989 3.9447 3.8993 3.9218
O7 ...C12 3.6204( 4) 3.6218 3.6877 3.6301 3.6547
(O7 ...H12 3.9551( 6
O5 ...N1 2.9316( 4) 2.9318 2.9851 2.9347 2.9584
O5 ...O1 3.0051( 4) 3.0052 3.0601 3.0064 3.0326
O5 ...N2 2.5770( 4) 2.5774 2.6440 2.5817 2.6107
O5 ...O6 2.2373( 3) 2.2376 2.3319 2.2428 2.2847
O5 ...C7 3.7548( 7) 3.7549 3.7992 3.7556 3.7770
O5 ...C1 3.5587( 5) 3.5587 3.6093 3.5592 3.5840
O5 ...C2 3.5581( 5) 3.5581 3.6071 3.5587 3.5826
O5 ...C6 3.6533( 6) 3.6533 3.6988 3.6535 3.6760
O5 ...C13 3.9061( 6) 3.9062 3.9551 3.9070 3.9306
O5 ...C9 2.3460( 5) 2.3460 2.4223 2.3471 2.3842
O5 ...C10 3.6401( 7) 3.6412 3.7066 3.6490 3.6739
(O5 ...H10 3.9785( 6
O5 ...C28 3.5661( 5) 3.5689 3.6430 3.5809 3.6060
(O5 ...H28A 2.9379( 4
(O5 ...H28B 3.3453( 5
(O5 ...H27A 3.9263( 7
(O5 ...H27B 3.4402( 7
N1 ...O1 2.5716( 4) 2.5718 2.6334 2.5750 2.6026
N1 ...O4 3.4969( 4) 3.4984 3.5542 3.5064 3.5263
N1 ...C7 2.3753( 3) 2.3755 2.4399 2.3783 2.4077
N1 ...C1 2.3832( 3) 2.3835 2.4509 2.3881 2.4172
N1 ...C15 3.9952( 6) 3.9952 4.0319 3.9953 4.0136
N1 ...O2 3.5101( 4) 3.5122 3.5704 3.5214 3.5413
N1 ...C5 2.3662( 3) 2.3681 2.4526 2.3791 2.4103
(N1 ...H5 3.1993( 4
N1 ...C3 2.3799( 5) 2.3823 2.4693 2.3944 2.4258
(N1 ...H3 3.2140( 6
N1 ...C4 2.7535( 4) 2.7565 2.8373 2.7693 2.7969
(N1 ...H4 3.6836( 5
O1 ...C21 3.4617( 5) 3.4617 3.5140 3.4626 3.4878
O1 ...C15 3.9221( 6) 3.9221 3.9616 3.9225 3.9418
O1 ...O2 2.2395( 4) 2.2409 2.3544 2.2522 2.2977
O1 ...C16 3.7470( 5) 3.7470 3.7864 3.7474 3.7667
O1 ...C20 3.5055( 5) 3.5056 3.5518 3.5073 3.5287
O1 ...C2 2.3452( 3) 2.3452 2.4193 2.3462 2.3822
O1 ...C6 3.8985( 5) 3.8985 3.9421 3.8995 3.9203
O1 ...N7 3.4813( 5) 3.4820 3.5487 3.4883 3.5154
(O1 ...H7 3.0756( 4
O1 ...C3 3.6468( 4) 3.6474 3.7084 3.6529 3.6779
(O1 ...H3 3.9833( 5
O1 ...C32 3.1579( 5) 3.1603 3.2399 3.1719 3.2001
(O1 ...H32 2.3704( 4
(O1 ...H28B 3.3171( 5
C8 ...N2 2.3859( 3) 2.3861 2.4545 2.3896 2.4203
C8 ...C13 3.6427( 5) 3.6427 3.6917 3.6429 3.6672
C8 ...C10 2.5686( 5) 2.5712 2.6527 2.5834 2.6119
(C8 ...H10 2.7603( 5
C8 ...C11 3.8046( 7) 3.8085 3.8735 3.8211 3.8410
C8 ...C28 3.7640( 5) 3.7667 3.8371 3.7780 3.8019
(C8 ...H28A 2.9755( 4
(C8 ...H28B 3.8484( 6
C8 ...C27 3.6129( 6) 3.6198 3.7069 3.6384 3.6634
(C8 ...H27A 3.6242( 5
(C8 ...H27B 2.8364( 5
N2 ...O6 3.5080( 4) 3.5090 3.5642 3.5158 3.5366
N2 ...C21 3.9105( 6) 3.9105 3.9467 3.9110 3.9286
N2 ...O8 3.4981( 4) 3.4991 3.5542 3.5057 3.5267
N2 ...C14 2.3803( 3) 2.3804 2.4470 2.3830 2.4137
N2 ...C10 2.3753( 3) 2.3788 2.4745 2.3941 2.4267
(N2 ...H10 3.2109( 4
N2 ...C12 2.3699( 5) 2.3734 2.4681 2.3885 2.4208
(N2 ...H12 3.2052( 6
N2 ...C11 2.7437( 4) 2.7503 2.8461 2.7697 2.7982
(N2 ...H11 3.6735( 5
O6 ...C9 2.3762( 3) 2.3769 2.4626 2.3840 2.4198
O6 ...C10 2.9175( 5) 2.9180 3.0011 2.9239 2.9595
(O6 ...H10 2.6949( 5
O6 ...N4 3.9444( 5) 3.9454 4.0159 3.9530 3.9807
O6 ...C28 3.4905( 5) 3.4923 3.5743 3.5026 3.5333
(O6 ...H28A 2.5783( 4
(O6 ...H28B 3.8667( 5
O6 ...C27 3.3541( 5) 3.3602 3.4625 3.3799 3.4113
(O6 ...H27A 3.6795( 5
(O6 ...H27B 2.4300( 4
(O6 ...H27C 3.9572( 6
C21 ...C16 3.6447( 6) 3.6447 3.6851 3.6458 3.6649
C21 ...C18 3.7955( 5) 3.7963 3.8426 3.8017 3.8195
C21 ...C19 2.5676( 4) 2.5679 2.6269 2.5717 2.5974
(C21 ...H19 2.7586( 5
C21 ...C32 3.5431( 6) 3.5449 3.6118 3.5540 3.5783
(C21 ...H32 2.9025( 5
C21 ...C33 3.6482( 5) 3.6497 3.7116 3.6578 3.6806
(C21 ...H33 3.1137( 5
O10 ...C16 2.3687( 4) 2.3706 2.4494 2.3810 2.4100
O10 ...C17 2.9122( 4) 2.9125 2.9820 2.9167 2.9472
(O10 ...H17 2.6927( 4
O8 ...C13 2.3649( 3) 2.3655 2.4537 2.3721 2.4096
O8 ...C12 2.8914( 4) 2.8916 2.9819 2.8965 2.9368
(O8 ...H12 2.6648( 3
C14 ...C9 3.6366( 5) 3.6366 3.6841 3.6373 3.6603
C14 ...C12 2.5457( 3) 2.5480 2.6363 2.5600 2.5921
(C14 ...H12 2.7339( 4
C14 ...C11 3.7912( 5) 3.7951 3.8637 3.8081 3.8294
O4 ...C6 2.3741( 3) 2.3757 2.4572 2.3857 2.4165
O4 ...C5 2.9181( 5) 2.9182 2.9902 2.9198 2.9542
(O4 ...H5 2.6922( 5
O12 ...C20 2.3803( 4) 2.3816 2.4576 2.3903 2.4196
O12 ...C19 2.9254( 4) 2.9256 2.9875 2.9292 2.9565
(O12 ...H19 2.7010( 4
O12 ...C32 3.6078( 7) 3.6086 3.6790 3.6152 3.6438
(O12 ...H32 3.2199( 5
O12 ...C33 3.2497( 5) 3.2506 3.3268 3.2578 3.2887
(O12 ...H33 2.4987( 4
(O12 ...H27A 3.8486( 6
(O12 ...H34A 3.8262( 7
(O12 ...H34C 3.6661( 6
C7 ...C2 3.6307( 5) 3.6307 3.6754 3.6307 3.6530
C7 ...C5 2.5658( 5) 2.5668 2.6360 2.5740 2.6014
(C7 ...H5 2.7531( 4
C7 ...C4 3.8093( 7) 3.8108 3.8631 3.8183 3.8370
C1 ...C6 3.6345( 5) 3.6346 3.6804 3.6364 3.6575
C1 ...N7 3.4951( 5) 3.4963 3.5642 3.5044 3.5302
(C1 ...H7 2.8296( 4
C1 ...C3 2.5679( 3) 2.5686 2.6511 2.5755 2.6098
(C1 ...H3 2.7576( 3
C1 ...C4 3.8073( 5) 3.8083 3.8672 3.8151 3.8378
C1 ...C32 3.6368( 5) 3.6386 3.7069 3.6482 3.6727
(C1 ...H32 3.0632( 4
(C1 ...H28B 3.3230( 5
C15 ...C20 3.6369( 6) 3.6369 3.6780 3.6377 3.6575
C15 ...C18 3.7955( 5) 3.7964 3.8430 3.8019 3.8197
C15 ...C17 2.5593( 4) 2.5598 2.6224 2.5653 2.5911
(C15 ...H17 2.7546( 5
O2 ...C2 2.3789( 3) 2.3810 2.4700 2.3929 2.4255
O2 ...N7 2.8202( 4) 2.8204 2.9284 2.8248 2.8744
(O2 ...H7 2.0058( 3
O2 ...C3 2.9118( 4) 2.9120 2.9967 2.9162 2.9543
(O2 ...H3 2.6844( 3
O2 ...C32 3.3990( 4) 3.3991 3.4889 3.4024 3.4440
(O2 ...H32 3.1325( 4
O2 ...C31 3.8813( 6) 3.8813 3.9542 3.8814 3.9178
(O2 ...H31 3.9664( 5
(O2 ...H28B 3.3270( 4
O2 ...O13 3.9085( 5) 3.9087 3.9622 3.9120 3.9355
C16 ...C20 2.3186( 4) 2.3186 2.3789 2.3189 2.3487
C16 ...C18 2.3797( 4) 2.3810 2.4585 2.3898 2.4198
(C16 ...H18 3.2237( 6
C16 ...C19 2.7293( 4) 2.7299 2.7911 2.7350 2.7605
(C16 ...H19 3.6592( 5
(C16 ...H17 2.0285( 3
C20 ...C18 2.3747( 4) 2.3763 2.4507 2.3857 2.4135
(C20 ...H18 3.2186( 6
(C20 ...H19 2.0270( 3
C20 ...C17 2.7327( 4) 2.7336 2.7955 2.7399 2.7645
(C20 ...H17 3.6624( 5
(C20 ...H32 3.4863( 4
C2 ...C6 2.3039( 3) 2.3039 2.3700 2.3049 2.3369
C2 ...C5 2.7158( 4) 2.7168 2.7886 2.7242 2.7527
(C2 ...H5 3.6456( 5
(C2 ...H3 2.0295( 4
C2 ...C4 2.3822( 3) 2.3844 2.4794 2.3969 2.4319
(C2 ...H4 3.2292( 4
(C6 ...H5 2.0168( 2
C6 ...C3 2.7275( 4) 2.7289 2.7992 2.7372 2.7640
(C6 ...H3 3.6572( 6
C6 ...C4 2.3829( 5) 2.3851 2.4759 2.3974 2.4305
(C6 ...H4 3.2270( 6
C13 ...C9 2.3126( 3) 2.3126 2.3883 2.3129 2.3504
C13 ...C10 2.7274( 4) 2.7295 2.8162 2.7410 2.7728
(C13 ...H10 3.6571( 5
(C13 ...H12 2.0167( 4
C13 ...C11 2.3743( 3) 2.3801 2.4963 2.4010 2.4382
(C13 ...H11 3.2180( 4
(C9 ...H10 2.0253( 2
C9 ...C12 2.7283( 4) 2.7303 2.8138 2.7414 2.7721
(C9 ...H12 3.6581( 6
C9 ...C11 2.3767( 5) 2.3824 2.4938 2.4025 2.4381
(C9 ...H11 3.2215( 6
(C9 ...H27B 3.5442( 6
C5 ...C3 2.3827( 3) 2.3827 2.4714 2.3834 2.4271
(C5 ...H3 3.2291( 4
(C5 ...H4 2.0196( 4
(H5 ...C3 3.2271( 4
(H5 ...C4 2.0186( 2
(H5 ...H4 2.3240( 4
(C18 ...H19 2.0098( 4
(C18 ...H17 2.0239( 4
(H18 ...C19 2.0035( 3
(H18 ...H19 2.3079( 3
(H18 ...C17 2.0154( 3
(H18 ...H17 2.3239( 3
C19 ...C17 2.3854( 4) 2.3854 2.4610 2.3870 2.4232
(C19 ...H17 3.2281( 6
(H19 ...C17 3.2288( 6
C23 ...C25 2.7135( 5) 2.7136 2.8173 2.7152 2.7655
(C23 ...H25 3.6435( 7
C23 ...N4 2.4011( 4) 2.4012 2.5399 2.4056 2.4705
C23 ...C26 2.3936( 4) 2.3941 2.5011 2.4005 2.4476
(C23 ...H26 3.2434( 5
C23 ...N6 3.9200( 7) 3.9201 3.9812 3.9221 3.9507
C23 ...N5 2.3334( 3) 2.3334 2.4605 2.3343 2.3969
(C23 ...H5A 3.1036( 4
C23 ...C29 3.8132( 6) 3.8132 3.8671 3.8137 3.8402
(C23 ...H24 1.9760( 3
C23 ...C33 3.7218( 5) 3.7218 3.7770 3.7225 3.7494
(C23 ...H33 3.7043( 5
C23 ...C28 3.7364( 6) 3.7372 3.8358 3.7451 3.7865
(C23 ...H28C 3.9818( 5
C23 ...C27 2.8282( 4) 2.8321 2.9830 2.8527 2.9076
(C23 ...H27A 2.9907( 4
(C23 ...H27B 3.7443( 5
(C23 ...H27C 2.5821( 3
C23 ...C34 3.8997( 7) 3.9016 3.9806 3.9119 3.9411
(C23 ...H34A 3.1608( 5
(H23 ...C25 3.6430( 7
(H23 ...N4 2.5938( 3
(H23 ...C26 3.2410( 6
(H23 ...N5 3.1650( 5
(H23 ...H5A 3.8670( 6
(H23 ...C22 2.0336( 3
(H23 ...C24 1.9806( 3
(H23 ...H24 2.2626( 3
(H23 ...C33 3.9988( 5
(H23 ...H33 3.7602( 5
(H23 ...C27 2.4982( 4
(H23 ...H27A 2.5848( 5
(H23 ...H27B 3.4192( 5
(H23 ...H27C 2.0504( 3
(H23 ...C34 3.8825( 8
(H23 ...H34A 3.0244( 6
N7 ...C26 3.7175( 5) 3.7178 3.7813 3.7214 3.7495
(N7 ...H26 3.5844( 5
N7 ...C29 2.7674( 4) 2.7681 2.8722 2.7760 2.8202
N7 ...C30 2.3562( 4) 2.3563 2.4849 2.3588 2.4206
(N7 ...H30 3.1877( 5
(N7 ...H32 1.9565( 3
(N7 ...H31 1.9548( 3
N7 ...C33 2.3280( 3) 2.3280 2.4612 2.3301 2.3946
(N7 ...H33 3.1590( 5
(N7 ...H28B 3.3276( 6
(H7 ...H26 3.7220( 5
(H7 ...C29 3.6273( 5
(H7 ...C30 3.1270( 5
(H7 ...H30 3.8910( 6
(H7 ...C32 1.9071( 3
(H7 ...H32 2.2101( 4
(H7 ...C31 1.9079( 3
(H7 ...H31 2.2078( 3
(H7 ...C33 3.0986( 4
(H7 ...H33 3.8611( 6
(H7 ...H28B 3.1929( 5
(H7 ...O13 3.7353( 5
(C3 ...H4 2.0204( 3
(H3 ...C4 2.0230( 2
(H3 ...H4 2.3303( 3
C25 ...N4 3.6363( 5) 3.6366 3.7219 3.6413 3.6793
(C25 ...H26 2.0018( 3
(C25 ...H5A 1.9201( 3
C25 ...C22 2.3985( 3) 2.3987 2.5060 2.4027 2.4523
C25 ...C29 3.7541( 5) 3.7541 3.8151 3.7544 3.7846
C25 ...C30 3.4792( 5) 3.4792 3.5463 3.4794 3.5127
(C25 ...H30 3.5973( 6
C25 ...C24 2.3177( 4) 2.3177 2.4337 2.3201 2.3757
(C25 ...H24 3.1523( 5
C25 ...C31 3.7417( 5) 3.7417 3.8089 3.7431 3.7753
(C25 ...H28C 3.9754( 5
(C25 ...H35C 3.8653( 7
(H25 ...C26 1.9947( 3
(H25 ...H26 2.2904( 3
(H25 ...N5 1.9734( 3
(H25 ...H5A 2.2270( 3
(H25 ...C22 3.2383( 5
(H25 ...C30 3.5769( 5
(H25 ...H30 3.5333( 6
(H25 ...C24 3.1514( 6
(H25 ...H24 3.9131( 6
(H25 ...C31 3.7271( 5
(H25 ...H31 3.7951( 6
(H25 ...O13 3.8016( 6
C10 ...C12 2.3935( 3) 2.3936 2.5159 2.3944 2.4547
(C10 ...H12 3.2375( 4
(C10 ...H11 2.0154( 4
(C10 ...H27B 3.7748( 5
(H10 ...C12 3.2384( 4
(H10 ...C11 2.0214( 2
(H10 ...H11 2.3239( 4
(H10 ...H27B 3.4774( 5
(H10 ...O14 3.7882( 7
N4 ...C26 2.4058( 3) 2.4068 2.5235 2.4170 2.4652
N4 ...H26 2.6071( 5
N4 ...C24 3.6232( 5) 3.6233 3.7170 3.6259 3.6702
N4 ...C32 3.7466( 6) 3.7467 3.8060 3.7481 3.7763
(N4 ...H32 3.6478( 5
N4 ...C33 3.9325( 8) 3.9325 3.9880 3.9337 3.9603
(N4 ...H33 3.9724( 8
(N4 ...H28A 1.9786( 3
(N4 ...H28B 1.9785( 3
(N4 ...H28C 1.9786( 3
(N4 ...H27A 2.0028( 3
(N4 ...H27B 2.0029( 3
(N4 ...H27C 2.0028( 3
C26 ...N5 2.3584( 4) 2.3587 2.4725 2.3641 2.4156
(C26 ...H5A 3.1297( 5
C26 ...C29 3.9041( 7) 3.9041 3.9583 3.9050 3.9312
C26 ...C30 3.8005( 7) 3.8006 3.8591 3.8032 3.8299
C26 ...C24 2.7226( 3) 2.7231 2.8228 2.7298 2.7729
(C26 ...H24 3.6525( 4
C26 ...C32 3.8076( 5) 3.8079 3.8723 3.8124 3.8401
C26 ...C31 3.7191( 5) 3.7193 3.7815 3.7232 3.7504
C26 ...C33 3.8984( 5) 3.8985 3.9558 3.9006 3.9272
C26 ...C28 2.8621( 4) 2.8644 2.9769 2.8784 2.9206
(C26 ...H28A 3.7808( 5
(C26 ...H28B 3.0057( 5
(C26 ...H28C 2.6446( 4
C26 ...C27 3.7512( 6) 3.7567 3.8541 3.7750 3.8054
(C26 ...H27C 3.9701( 7
C26 ...O13 3.3019( 4) 3.3024 3.3846 3.3084 3.3435
(H26 ...N5 3.1938( 5
(H26 ...H5A 3.8993( 6
(H26 ...C22 2.0412( 4
(H26 ...C24 3.6524( 4
(H26 ...C32 3.8871( 5
(H26 ...C31 3.7013( 6
(H26 ...H31 3.9485( 6
(H26 ...C28 2.5573( 3
(H26 ...H28A 3.4850( 4
(H26 ...H28B 2.6245( 4
(H26 ...H28C 2.1357( 3
(H26 ...O13 2.3879( 3
(C12 ...H11 2.0209( 3
(H12 ...C11 2.0269( 2
(H12 ...H11 2.3297( 3
N6 ...N5 3.6464( 5) 3.6464 3.7150 3.6479 3.6807
(N6 ...H5A 3.7703( 5
N6 ...C30 2.4071( 3) 2.4073 2.5271 2.4124 2.4672
(N6 ...H30 2.6167( 5
N6 ...C24 3.4905( 6) 3.4905 3.5624 3.4910 3.5264
(N6 ...H24 3.5424( 5
N6 ...C32 3.6213( 6) 3.6213 3.7176 3.6214 3.6695
N6 ...C31 3.6333( 5) 3.6333 3.7245 3.6336 3.6789
N6 ...C33 2.4046( 4) 2.4047 2.5383 2.4084 2.4715
(N6 ...H33 2.5979( 3
(N6 ...H35A 1.9970( 3
(N6 ...H35B 1.9970( 3
(N6 ...H35C 1.9970( 3
(N6 ...H34A 2.0057( 3
(N6 ...H34B 2.0055( 3
(N6 ...H34C 2.0056( 3
N5 ...C22 2.7573( 3) 2.7577 2.8602 2.7638 2.8090
N5 ...C29 3.6343( 5) 3.6344 3.7009 3.6363 3.6676
N5 ...C30 3.6997( 5) 3.6997 3.7664 3.7016 3.7331
(N5 ...H30 3.7029( 5
(N5 ...H24 1.9569( 3
N5 ...C35 3.8183( 7) 3.8196 3.9039 3.8290 3.8618
(N5 ...H35C 3.1457( 6
(H5A ...C22 3.6173( 5
(H5A ...C29 3.9403( 6
(H5A ...C30 3.8989( 6
(H5A ...H30 3.6956( 5
(H5A ...C24 1.9053( 3
(H5A ...H24 2.2080( 4
(H5A ...C35 3.6061( 6
(H5A ...H35B 3.9549( 7
(H5A ...H35C 2.8094( 5
C22 ...C29 3.9270( 8) 3.9270 3.9777 3.9277 3.9524
C22 ...C24 2.3913( 4) 2.3920 2.5092 2.4001 2.4506
(C22 ...H24 3.2281( 5
C22 ...C32 3.6974( 5) 3.6978 3.7568 3.7022 3.7273
(C22 ...H32 3.9269( 6
C22 ...C33 3.6006( 6) 3.6006 3.6556 3.6020 3.6281
(C22 ...H33 3.7819( 6
C22 ...C28 2.4416( 4) 2.4448 2.5790 2.4625 2.5119
(C22 ...H28A 3.2024( 5
(C22 ...H28B 2.7764( 5
(C22 ...H28C 2.6147( 3
C22 ...C27 2.4418( 4) 2.4500 2.6038 2.4782 2.5269
(C22 ...H27A 2.7891( 4
(C22 ...H27B 3.2043( 4
(C22 ...H27C 2.5950( 5
(C29 ...H30 2.0389( 4
C29 ...C24 3.6688( 5) 3.6689 3.7322 3.6710 3.7005
C29 ...C32 2.4019( 4) 2.4029 2.5240 2.4133 2.4635
(C29 ...H32 3.2385( 5
C29 ...C31 2.3964( 3) 2.3973 2.5144 2.4067 2.4559
(C29 ...H31 3.2331( 5
(C29 ...H33 2.0443( 3
C29 ...C35 2.4321( 4) 2.4373 2.5815 2.4600 2.5094
(C29 ...H35A 2.6835( 4
(C29 ...H35B 3.2068( 5
(C29 ...H35C 2.6732( 4
C29 ...C34 2.4443( 4) 2.4520 2.6014 2.4789 2.5267
(C29 ...H34A 2.6166( 4
(C29 ...H34B 3.2071( 4
(C29 ...H34C 2.7760( 4
C30 ...C32 2.7186( 3) 2.7187 2.8374 2.7217 2.7781
(C30 ...H32 3.6484( 4
(C30 ...H31 1.9905( 3
C30 ...C33 2.3902( 4) 2.3902 2.5155 2.3907 2.4528
(C30 ...H33 3.2385( 6
C30 ...C35 2.8493( 4) 2.8520 2.9788 2.8681 2.9154
(C30 ...H35A 2.8378( 4
(C30 ...H35B 3.7903( 5
(C30 ...H35C 2.7628( 5
C30 ...C34 3.7565( 6) 3.7599 3.8622 3.7755 3.8111
(C30 ...H34A 3.9651( 7
(H30 ...C32 3.6482( 4
(H30 ...C31 2.0023( 3
(H30 ...H31 2.2845( 3
(H30 ...C33 3.2442( 5
(H30 ...C35 2.5429( 3
(H30 ...H35A 2.4157( 3
(H30 ...H35B 3.4975( 4
(H30 ...H35C 2.2908( 3
C24 ...C35 3.9706( 7) 3.9715 4.0525 3.9790 4.0120
(C24 ...H35C 3.5558( 6
(C24 ...H27C 3.8850( 4
C24 ...C34 3.6845( 5) 3.6856 3.7714 3.6945 3.7285
(C24 ...H34A 3.2062( 4
(C24 ...H34B 3.7992( 6
(H24 ...C35 3.8744( 6
(H24 ...H35B 3.8952( 7
(H24 ...H35C 3.5335( 5
(H24 ...C34 3.5026( 5
(H24 ...H34A 3.0945( 4
(H24 ...H34B 3.3891( 5
C32 ...C31 2.2998( 4) 2.2999 2.4324 2.3016 2.3661
(C32 ...H31 3.1329( 6
(C32 ...H33 1.9723( 3
C32 ...C28 3.8642( 8) 3.8643 3.9320 3.8660 3.8981
(C32 ...H28B 3.1277( 6
(C32 ...H27A 3.8869( 5
(C32 ...H34A 3.9233( 5
(H32 ...C31 3.1345( 5
(H32 ...H31 3.8940( 6
(H32 ...C33 1.9691( 3
(H32 ...H33 2.2523( 3
(H32 ...C28 3.6124( 6
(H32 ...H28B 2.8330( 5
(H32 ...H27A 3.5552( 4
C11 ...O14 3.4112( 4) 3.4116 3.5541 3.4185 3.4828
(H11 ...O14 2.5161( 3
C31 ...C33 2.6955( 5) 2.6956 2.8111 2.6982 2.7533
(C31 ...H33 3.6251( 7
(H31 ...C33 3.6250( 7
(C33 ...H28B 3.9673( 7
C33 ...C35 3.7487( 5) 3.7503 3.8538 3.7617 3.8021
(C33 ...H27A 3.7671( 6
C33 ...C34 2.8410( 4) 2.8446 2.9901 2.8641 2.9173
(C33 ...H34A 2.6503( 4
(C33 ...H34B 3.7698( 5
(C33 ...H34C 2.9412( 3
(H33 ...H27A 3.3414( 6
(H33 ...C34 2.5127( 4
(H33 ...H34A 2.1721( 4
(H33 ...H34B 3.4575( 6
(H33 ...H34C 2.4821( 3
C28 ...C27 2.4740( 4) 2.4752 2.6509 2.4886 2.5630
(C28 ...H27A 2.9549( 4
(C28 ...H27B 2.4965( 5
(C28 ...H27C 3.1972( 5
C28 ...O13 3.5384( 7) 3.5398 3.6148 3.5488 3.5773
(H28A ...H28B 1.5676( 2
(H28A ...H28C 1.5676( 2
(H28A ...C27 2.4793( 3
(H28A ...H27A 3.0120( 4
(H28A ...H27B 2.1297( 3
(H28A ...H27C 3.2353( 4
(H28B ...H28C 1.5676( 2
(H28B ...C27 2.9706( 5
(H28B ...H27A 3.1757( 5
(H28B ...H27B 3.0604( 5
(H28B ...H27C 3.7960( 5
(H28B ...O13 3.3164( 6
(H28C ...C27 3.1911( 5
(H28C ...H27A 3.7854( 6
(H28C ...H27B 3.2283( 6
(H28C ...H27C 3.7516( 6
(H28C ...O13 2.8840( 5
C35 ...C34 2.5103( 4) 2.5106 2.6580 2.5164 2.5843
(C35 ...H34A 3.2003( 4
(C35 ...H34B 2.5180( 5
(C35 ...H34C 3.0364( 5
(H35A ...H35B 1.5678( 2
(H35A ...H35C 1.5678( 2
(H35A ...C34 3.1171( 5
(H35A ...H34A 3.8891( 6
(H35A ...H34B 3.2118( 5
(H35A ...H34C 3.4093( 6
(H35B ...H35C 1.5677( 2
(H35B ...C34 2.4996( 3
(H35B ...H34A 3.2615( 4
(H35B ...H34B 2.1499( 3
(H35B ...H34C 3.0222( 4
(H35C ...C34 3.1354( 5
(H35C ...H34A 3.6357( 6
(H35C ...H34B 3.1264( 6
(H35C ...H34C 3.8062( 6
(H27A ...H27B 1.5677( 3
(H27A ...H27C 1.5676( 2
(H27A ...H34A 3.9190( 6
(H27B ...H27C 1.5677( 3
(H34A ...H34B 1.5677( 2
(H34A ...H34C 1.5678( 3
(H34B ...H34C 1.5675( 3
Number of contacts: 575
Equivalent positions:
x,y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,-z
- x,+y,1/2-z
plus the centrosymmetric ones
Maximum translation by 2 unit cell
S29. Intermolecular contacts less than 4.00 Angstrom
Distance s.u .
N3 ...O8 -x+1/2,+y+1/2,+z 3.6528 0.0007
N3 ...O2 -x+1/2,+y-1/2,+z 3.9974 0.0007
N3 ...H3 -x+1/2,+y-1/2,+z 3.5976 0.0005
N3 ...C12 -x+1/2,+y+1/2,+z 3.8767 0.0006
N3 ...H12 -x+1/2,+y+1/2,+z 2.9496 0.0004
N3 ...H24 -x+1/2,-y+1/2,+z+1/2 3.5209 0.0005
O11 ...O2 -x+1/2,+y-1/2,+z 3.6306 0.0005
O11 ...N7 -x+1/2,+y-1/2,+z 3.8582 0.0006
O11 ...H7 -x+1/2,+y-1/2,+z 3.3660 0.0005
O11 ...C31 -x+1/2,+y-1/2,+z 3.7506 0.0005
O11 ...H31 -x+1/2,+y-1/2,+z 3.0961 0.0005
O3 ...C18 x+1/2,-y+1/2,-z+1 3.5827 0.0006
O3 ...H18 x+1/2,-y+1/2,-z+1 2.7339 0.0004
O3 ...H19 x+1/2,-y+1/2,-z+1 3.6666 0.0007
O3 ...C35 -x+1/2,-y+1/2,+z+1/2 3.9429 0.0006
O3 ...H35B -x+1/2,-y+1/2,+z+1/2 3.0404 0.0005
O3 ...C34 -x+1/2,-y+1/2,+z+1/2 3.5292 0.0006
O3 ...H34B -x+1/2,-y+1/2,+z+1/2 2.5787 0.0004
O3 ...H34C -x+1/2,-y+1/2,+z+1/2 3.8611 0.0007
O9 ...O8 -x+1/2,+y+1/2,+z 3.2655 0.0005
O9 ...H23 -x+1/2,-y+1/2,+z+1/2 3.9831 0.0005
O9 ...C25 x,-y+1,+z+1/2 3.2980 0.0004
O9 ...H25 x,-y+1,+z+1/2 2.6939 0.0004
O9 ...N5 x,-y+1,+z+1/2 3.2885 0.0006
O9 ...H5A x,-y+1,+z+1/2 2.7203 0.0005
O9 ...H24 -x+1/2,-y+1/2,+z+1/2 3.3767 0.0005
O9 ...C34 -x+1/2,-y+1/2,+z+1/2 3.6675 0.0005
O9 ...H34A -x+1/2,-y+1/2,+z+1/2 3.4008 0.0005
O9 ...H34B -x+1/2,-y+1/2,+z+1/2 3.0430 0.0004
O7 ...O2 -x+1/2,+y-1/2,+z 3.7006 0.0004
O7 ...N5 -x+1/2,-y+1/2,+z+1/2 3.6453 0.0004
O7 ...H5A -x+1/2,-y+1/2,+z+1/2 3.2942 0.0004
O7 ...C24 -x+1/2,-y+1/2,+z+1/2 3.2052 0.0004
O7 ...H24 -x+1/2,-y+1/2,+z+1/2 2.3666 0.0003
O7 ...C35 -x+1/2,-y+1/2,+z+1/2 3.7780 0.0005
O7 ...H35B -x+1/2,-y+1/2,+z+1/2 3.2780 0.0004
O7 ...H35C -x+1/2,-y+1/2,+z+1/2 3.5389 0.0005
O7 ...C34 -x+1/2,-y+1/2,+z+1/2 3.9932 0.0007
O7 ...H34B -x+1/2,-y+1/2,+z+1/2 3.3316 0.0005
O5 ...C18 x+1/2,-y+1/2,-z+1 3.9038 0.0006
O5 ...H18 x+1/2,-y+1/2,-z+1 3.2061 0.0004
O5 ...H17 x+1/2,-y+1/2,-z+1 3.8486 0.0006
O5 ...C4 -x+1,-y+1,-z+1 3.5185 0.0005
O5 ...H4 -x+1,-y+1,-z+1 2.6828 0.0004
N1 ...C25 x,-y+1,+z+1/2 3.8192 0.0006
N1 ...H25 x,-y+1,+z+1/2 3.6756 0.0006
N1 ...C4 -x+1,-y+1,-z+1 3.7468 0.0005
N1 ...H4 -x+1,-y+1,-z+1 3.5374 0.0005
N1 ...N5 x,-y+1,+z+1/2 3.6338 0.0004
N1 ...H5A x,-y+1,+z+1/2 3.3693 0.0004
O1 ...O8 -x+1/2,+y+1/2,+z 3.2532 0.0004
O1 ...C14 -x+1/2,+y+1/2,+z 3.8833 0.0005
O1 ...C12 -x+1/2,+y+1/2,+z 3.9677 0.0007
O1 ...H12 -x+1/2,+y+1/2,+z 3.3623 0.0007
C8 ...C18 x+1/2,-y+1/2,-z+1 3.6173 0.0005
C8 ...H18 x+1/2,-y+1/2,-z+1 3.0416 0.0005
C8 ...C17 x+1/2,-y+1/2,-z+1 3.5845 0.0006
C8 ...H17 x+1/2,-y+1/2,-z+1 2.9826 0.0005
C8 ...C4 -x+1,-y+1,-z+1 3.9743 0.0006
C8 ...H4 -x+1,-y+1,-z+1 3.0609 0.0005
N2 ...H18 x+1/2,-y+1/2,-z+1 3.5572 0.0005
O6 ...C18 x+1/2,-y+1/2,-z+1 3.7074 0.0006
O6 ...H18 x+1/2,-y+1/2,-z+1 3.4202 0.0006
O6 ...C23 -x+1,+y,-z+1/2 3.9185 0.0006
O6 ...H23 -x+1,+y,-z+1/2 3.5165 0.0006
O6 ...C17 x+1/2,-y+1/2,-z+1 3.2459 0.0004
O6 ...H17 x+1/2,-y+1/2,-z+1 2.5161 0.0003
O6 ...C4 -x+1,-y+1,-z+1 3.7395 0.0006
O6 ...H4 -x+1,-y+1,-z+1 2.8500 0.0005
O6 ...C27 -x+1,+y,-z+1/2 3.7089 0.0006
O6 ...H27B -x+1,+y,-z+1/2 3.9154 0.0007
O6 ...H27C -x+1,+y,-z+1/2 2.8700 0.0004
C21 ...O2 -x+1/2,+y-1/2,+z 3.1268 0.0005
C21 ...N7 -x+1/2,+y-1/2,+z 3.7516 0.0006
C21 ...H7 -x+1/2,+y-1/2,+z 3.1305 0.0006
C21 ...H12 -x+1/2,+y+1/2,+z 3.8102 0.0006
C21 ...C31 -x+1/2,+y-1/2,+z 3.7811 0.0005
C21 ...H31 -x+1/2,+y-1/2,+z 3.1319 0.0004
C21 ...O13 -x+1/2,+y-1/2,+z 3.8804 0.0005
O10 ...O8 -x+1/2,+y+1/2,+z 3.3928 0.0005
O10 ...C23 -x+1/2,-y+1/2,+z+1/2 3.3915 0.0006
O10 ...H23 -x+1/2,-y+1/2,+z+1/2 2.5690 0.0004
O10 ...C25 x,-y+1,+z+1/2 3.3754 0.0005
O10 ...H25 x,-y+1,+z+1/2 2.8614 0.0005
O10 ...N5 x,-y+1,+z+1/2 3.3692 0.0005
O10 ...H5A x,-y+1,+z+1/2 2.8785 0.0004
O10 ...C30 x,-y+1,+z+1/2 3.3890 0.0005
O10 ...H30 x,-y+1,+z+1/2 2.6402 0.0004
O10 ...C24 -x+1/2,-y+1/2,+z+1/2 3.7855 0.0008
O10 ...H24 -x+1/2,-y+1/2,+z+1/2 3.3628 0.0006
O10 ...H31 x,-y+1,+z+1/2 3.9387 0.0008
O10 ...C35 x,-y+1,+z+1/2 3.6747 0.0006
O10 ...H35A x,-y+1,+z+1/2 3.7855 0.0005
O10 ...H35C x,-y+1,+z+1/2 2.8094 0.0005
O10 ...H27A -x+1/2,-y+1/2,+z+1/2 3.9222 0.0006
O10 ...H27C -x+1/2,-y+1/2,+z+1/2 3.4903 0.0004
O10 ...H34A -x+1/2,-y+1/2,+z+1/2 3.3050 0.0004
O10 ...H34B -x+1/2,-y+1/2,+z+1/2 3.9503 0.0006
O8 ...N3 -x+1/2,+y-1/2,+z 3.6528 0.0007
O8 ...O9 -x+1/2,+y-1/2,+z 3.2655 0.0005
O8 ...O1 -x+1/2,+y-1/2,+z 3.2532 0.0004
O8 ...O10 -x+1/2,+y-1/2,+z 3.3928 0.0005
O8 ...C1 -x+1/2,+y-1/2,+z 3.0947 0.0004
O8 ...C15 -x+1/2,+y-1/2,+z 3.0086 0.0005
O8 ...O2 -x+1/2,+y-1/2,+z 3.3577 0.0005
O8 ...C16 -x+1/2,+y-1/2,+z 3.1984 0.0006
O8 ...C2 -x+1/2,+y-1/2,+z 3.5381 0.0007
O8 ...C17 -x+1/2,+y-1/2,+z 3.7248 0.0006
O8 ...H17 -x+1/2,+y-1/2,+z 3.8978 0.0005
O8 ...C25 -x+1/2,-y+1/2,+z+1/2 3.9529 0.0006
O8 ...N5 -x+1/2,-y+1/2,+z+1/2 2.8160 0.0004
O8 ...H5A -x+1/2,-y+1/2,+z+1/2 2.0417 0.0003
O8 ...C24 -x+1/2,-y+1/2,+z+1/2 3.2784 0.0004
O8 ...H24 -x+1/2,-y+1/2,+z+1/2 2.9434 0.0004
O8 ...C35 -x+1/2,-y+1/2,+z+1/2 3.5426 0.0005
O8 ...H35B -x+1/2,-y+1/2,+z+1/2 3.4556 0.0004
O8 ...H35C -x+1/2,-y+1/2,+z+1/2 2.8024 0.0004
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H27A ...C30 -x+1/2,+y-1/2,+z 3.6815 0.0007
H27A ...H30 -x+1/2,+y-1/2,+z 3.2599 0.0005
H27A ...C31 -x+1/2,+y-1/2,+z 3.3877 0.0005
H27A ...H31 -x+1/2,+y-1/2,+z 2.6515 0.0004
H27B ...O6 -x+1,+y,-z+1/2 3.9154 0.0007
H27B ...N4 -x+1,+y,-z+1/2 3.9082 0.0006
H27B ...H30 -x+1/2,+y-1/2,+z 3.9853 0.0005
H27B ...H31 -x+1/2,+y-1/2,+z 3.8109 0.0006
H27B ...H28A -x+1,+y,-z+1/2 3.8588 0.0005
H27B ...C27 -x+1,+y,-z+1/2 3.4944 0.0006
H27B ...H27B -x+1,+y,-z+1/2 3.1034 0.0005
H27B ...H27C -x+1,+y,-z+1/2 3.1526 0.0006
H27C ...O6 -x+1,+y,-z+1/2 2.8700 0.0004
H27C ...O10 -x+1/2,-y+1/2,+z-1/2 3.4903 0.0004
H27C ...H17 -x+1/2,-y+1/2,+z-1/2 3.8000 0.0007
H27C ...H30 -x+1/2,+y-1/2,+z 3.2952 0.0005
H27C ...H31 -x+1/2,+y-1/2,+z 3.7173 0.0005
H27C ...H28A -x+1,+y,-z+1/2 3.5350 0.0005
H27C ...C27 -x+1,+y,-z+1/2 3.8839 0.0008
H27C ...H27B -x+1,+y,-z+1/2 3.1526 0.0006
H27C ...H27C -x+1,+y,-z+1/2 3.8885 0.0007
C34 ...O3 -x+1/2,-y+1/2,+z-1/2 3.5292 0.0006
C34 ...O9 -x+1/2,-y+1/2,+z-1/2 3.6675 0.0005
C34 ...O7 -x+1/2,-y+1/2,+z-1/2 3.9932 0.0007
C34 ...O4 -x+1/2,-y+1/2,+z-1/2 3.5060 0.0005
C34 ...C7 -x+1/2,-y+1/2,+z-1/2 3.6585 0.0004
C34 ...H25 -x+1/2,+y-1/2,+z 3.4559 0.0007
C34 ...O14 x-1/2,+y+1/2,-z+1/2 3.7261 0.0007
C34 ...O14 -x+1/2,+y+1/2,+z 3.7996 0.0005
H34A ...O9 -x+1/2,-y+1/2,+z-1/2 3.4008 0.0005
H34A ...O10 -x+1/2,-y+1/2,+z-1/2 3.3050 0.0004
H34A ...C15 -x+1/2,-y+1/2,+z-1/2 3.5570 0.0004
H34A ...H25 -x+1/2,+y-1/2,+z 3.1635 0.0006
H34A ...H31 -x+1/2,+y-1/2,+z 3.9224 0.0005
H34B ...O3 -x+1/2,-y+1/2,+z-1/2 2.5787 0.0004
H34B ...O9 -x+1/2,-y+1/2,+z-1/2 3.0430 0.0004
H34B ...O7 -x+1/2,-y+1/2,+z-1/2 3.3316 0.0005
H34B ...O10 -x+1/2,-y+1/2,+z-1/2 3.9503 0.0006
H34B ...O4 -x+1/2,-y+1/2,+z-1/2 2.8870 0.0004
H34B ...C7 -x+1/2,-y+1/2,+z-1/2 2.8282 0.0003
H34B ...C15 -x+1/2,-y+1/2,+z-1/2 3.7260 0.0005
H34B ...C6 -x+1/2,-y+1/2,+z-1/2 3.9496 0.0005
H34B ...H25 -x+1/2,+y-1/2,+z 3.2593 0.0006
H34B ...O14 x-1/2,+y+1/2,-z+1/2 3.6450 0.0006
H34C ...O3 -x+1/2,-y+1/2,+z-1/2 3.8611 0.0007
H34C ...O4 -x+1/2,-y+1/2,+z-1/2 3.2427 0.0004
H34C ...C7 -x+1/2,-y+1/2,+z-1/2 3.6766 0.0005
H34C ...H25 -x+1/2,+y-1/2,+z 3.3739 0.0005
H34C ...H26 -x+1/2,+y-1/2,+z 3.9705 0.0008
H34C ...O13 -x+1/2,+y-1/2,+z 3.1176 0.0004
H34C ...O14 x-1/2,+y+1/2,-z+1/2 3.2632 0.0006
H34C ...O14 -x+1/2,+y+1/2,+z 3.0409 0.0004
O13 ...C21 -x+1/2,+y+1/2,+z 3.8804 0.0005
O13 ...O4 -x+1,-y+1,-z+1 2.8713 0.0004
O13 ...O12 -x+1/2,+y+1/2,+z 2.8402 0.0004
O13 ...C7 -x+1,-y+1,-z+1 3.9393 0.0005
O13 ...C5 -x+1,-y+1,-z+1 3.9041 0.0005
O13 ...H5 -x+1,-y+1,-z+1 3.0471 0.0004
O13 ...C19 -x+1/2,+y+1/2,+z 3.8458 0.0006
O13 ...H19 -x+1/2,+y+1/2,+z 3.0190 0.0005
O13 ...H34C -x+1/2,+y+1/2,+z 3.1176 0.0004
O13 ...O14 x,+y+1,+z 3.3786 0.0006
O14 ...O4 -x+1,-y,-z+1 2.8285 0.0004
O14 ...C7 -x+1,-y,-z+1 3.8638 0.0005
O14 ...C19 -x+1/2,+y-1/2,+z 3.9377 0.0006
O14 ...H19 -x+1/2,+y-1/2,+z 3.2043 0.0004
O14 ...N6 x+1/2,+y-1/2,-z+1/2 3.7696 0.0007
O14 ...N6 -x+1/2,+y-1/2,+z 3.7416 0.0005
O14 ...C29 -x+1/2,+y-1/2,+z 3.8399 0.0006
O14 ...C33 -x+1/2,+y-1/2,+z 3.9387 0.0007
O14 ...H33 -x+1/2,+y-1/2,+z 3.8516 0.0008
O14 ...C35 x+1/2,+y-1/2,-z+1/2 3.5443 0.0005
O14 ...H35A x+1/2,+y-1/2,-z+1/2 3.1639 0.0004
O14 ...H35A -x+1/2,+y-1/2,+z 3.9678 0.0005
O14 ...H35B x+1/2,+y-1/2,-z+1/2 3.2829 0.0004
O14 ...C34 x+1/2,+y-1/2,-z+1/2 3.7261 0.0007
O14 ...C34 -x+1/2,+y-1/2,+z 3.7996 0.0005
O14 ...H34B x+1/2,+y-1/2,-z+1/2 3.6450 0.0006
O14 ...H34C x+1/2,+y-1/2,-z+1/2 3.2632 0.0006
O14 ...H34C -x+1/2,+y-1/2,+z 3.0409 0.0004
O14 ...O13 x,+y-1,+z 3.3786 0.0006
O14 ...O14 -x+1,+y,-z+1/2 2.7304 0.0005
Number of contacts: 7
,for (2) S30. Possible hydrogen bonds
Donor-H Donor...Acceptor H...Acceptor Donor-H......Acceptor C5 -H5 C5 ...O4 ( 0) H5 ...O4 ( 0) C5 -H5 ...O4 ( 0) 0.930(.000) 2.918(.001) 2.692(.001) 94.61( 0.01) 1.080 2.684 91.42 (**) C19 -H19 C19 ...O12 ( 0) H19 ...O12 ( 0) C19 -H19 ...O12 ( 0) 0.930(.000) 2.925(.000) 2.701(.000) 94.54( 0.01) 1.080 2.693 91.36 (**) N7 -H7 N7 ...O2 ( 0) H7 ...O2 ( 0) N7 -H7 ...O2 ( 0) 0.860(.000) 2.820(.000) 2.006(.000) 157.66( 0.02) 1.030 1.850 155.66 (**) C17 -H17 C17 ...O10 ( 0) H17 ...O10 ( 0) C17 -H17 ...O10 ( 0) 0.930(.000) 2.912(.000) 2.693(.000) 94.19( 0.01) 1.080 2.686 90.99 (**) C3 -H3 C3 ...O2 ( 0) H3 ...O2 ( 0) C3 -H3 ...O2 ( 0) 0.930(.000) 2.912(.000) 2.684(.000) 94.68( 0.01) 1.080 2.676 91.48 (**) C10 -H10 C10 ...O6 ( 0) H10 ...O6 ( 0) C10 -H10 ...O6 ( 0) 0.930(.000) 2.917(.000) 2.695(.001) 94.40( 0.01) 1.080 2.688 91.21 (**) C26 -H26 C26 ...O13 ( 0) H26 ...O13 ( 0) C26 -H26 ...O13 ( 0) 0.930(.000) 3.302(.000) 2.388(.000) 167.40( 0.02) 1.080 2.242 166.56 (**) C12 -H12 C12 ...O8 ( 0) H12 ...O8 ( 0) C12 -H12 ...O8 ( 0) 0.930(.000) 2.891(.000) 2.665(.000) 94.56( 0.01) 1.080 2.657 91.33 (**) C32 -H32 C32 ...O11 ( 0) H32 ...O11 ( 0) C32 -H32 ...O11 ( 0) 0.930(.000) 3.738(.001) 2.909(.000) 149.22( 0.01) 1.080 2.781 147.64 (**) C32 -H32 C32 ...O1 ( 0) H32 ...O1 ( 0) C32 -H32 ...O1 ( 0) 0.930(.000) 3.158(.001) 2.370(.000) 142.32( 0.02) 1.080 2.253 139.99 (**) C11 -H11 C11 ...O14 ( 0) H11 ...O14 ( 0) C11 -H11 ...O14 ( 0) 0.930(.000) 3.411(.000) 2.516(.000) 161.61( 0.02) 1.080 2.374 160.47 (**) C33 -H33 C33 ...O12 ( 0) H33 ...O12 ( 0) C33 -H33 ...O12 ( 0) 0.930(.000) 3.250(.001) 2.499(.000) 137.96( 0.01) 1.080 2.389 135.56 (**) C28 -H28A C28 ...O5 ( 0) H28A ...O5 ( 0) C28 -H28A ...O5 ( 0) 0.960(.000) 3.566(.001) 2.938(.000) 124.12( 0.01) 1.080 2.872 122.14 (**)
C28 -H28C C28 ...O13 ( 0) H28C ...O13 ( 0) C28 -H28C ...O13 ( 0) 0.960(.000) 3.538(.001) 2.884(.001) 126.34( 0.01) 1.080 2.815 124.37 (**) C27 -H27B C27 ...O6 ( 0) H27B ...O6 ( 0) C27 -H27B ...O6 ( 0) 0.960(.000) 3.354(.000) 2.430(.000) 161.45( 0.02) 1.080 2.317 160.50 (**) C18 -H18 C18 ...O3 ( 1) H18 ...O3 ( 1) C18 -H18 ...O3 ( 1) 0.930(.000) 3.583(.001) 2.734(.000) 152.16( 0.01)
C28 -H28C C28 ...O13 ( 0) H28C ...O13 ( 0) C28 -H28C ...O13 ( 0) 0.960(.000) 3.538(.001) 2.884(.001) 126.34( 0.01) 1.080 2.815 124.37 (**) C27 -H27B C27 ...O6 ( 0) H27B ...O6 ( 0) C27 -H27B ...O6 ( 0) 0.960(.000) 3.354(.000) 2.430(.000) 161.45( 0.02) 1.080 2.317 160.50 (**) C18 -H18 C18 ...O3 ( 1) H18 ...O3 ( 1) C18 -H18 ...O3 ( 1) 0.930(.000) 3.583(.001) 2.734(.000) 152.16( 0.01)
C25 -H25 C25 ...O9 ( 4) H25 ...O9 ( 4) C25 -H25 ...O9 ( 4) 0.930(.000) 3.298(.000) 2.694(.000) 123.34( 0.01) 1.080 2.615 120.60 (**) N5 -H5A N5 ...O9 ( 4) H5A ...O9 ( 4) N5 -H5A ...O9 ( 4) 0.860(.000) 3.289(.001) 2.720(.001) 124.86( 0.01) 1.030 2.627 121.82 (**) N5 -H5A N5 ...O10 ( 4) H5A ...O10 ( 4) N5 -H5A ...O10 ( 4) 0.860(.000) 3.369(.000) 2.878(.000) 118.02( 0.01)
C25 -H25 C25 ...O9 ( 4) H25 ...O9 ( 4) C25 -H25 ...O9 ( 4) 0.930(.000) 3.298(.000) 2.694(.000) 123.34( 0.01) 1.080 2.615 120.60 (**) N5 -H5A N5 ...O9 ( 4) H5A ...O9 ( 4) N5 -H5A ...O9 ( 4) 0.860(.000) 3.289(.001) 2.720(.001) 124.86( 0.01) 1.030 2.627 121.82 (**) N5 -H5A N5 ...O10 ( 4) H5A ...O10 ( 4) N5 -H5A ...O10 ( 4) 0.860(.000) 3.369(.000) 2.878(.000) 118.02( 0.01)
S31. IR spectrum of ligand (KBr pellet, cm–1)
S32. IR spectrum of complex (1) (KBr pellet, cm–1)
S33. IR spectrum of complex (1) (KBr pellet, cm–1)
S34. 1HNMR spectrum of ligand (250 MHz, 295 K)
S35. 1HNMR spectrum of complex (1) (250 MHz, 295 K)
S36. 1HNMR spectrum of complex (2) (250 MHz, 295 K)
S37. 13CNMR spectrum of complex (1) (250 MHz, 295 K)
S38. 13CNMR spectrum of complex (2) (250 MHz, 295 K)
S39. UV-Vis spectra of (L) and (1) (in DMSO)
S40. UV-Vis spectra of (L) and (2) (in DMSO)
S41. Formation of hydrogen bonding ring as R22 (15) between
carboxylate moieties and (dmpH+) cation, for (L)
S42. Distorted bicapped dodecahedral geometry for (1)
(a)
(b)
(c)
S43. Bond angles N(1)–La(1)–N(2)=116.85(6)°, O(3)–La(1)–O(7)=81.22(6)° and O(1)–La(1)–O(7)=152.01(6)°, for (1)
S44. Dihedral angle between mean planes, for (1)
S45. Slightly distorted tricapped triangular prism geometry, for (2)
S46. Synthesis route of complexes (1) and (2)
Complex (1)
Ligand
Complex (2)
S47. Selected bond lengths (Å) and angles (°) for (L), (1) and (2)
Compound (L)Bond lengthsN(1)–C(2)#1 1.348(4) C(2)–C(3) 1.393(5)O(2)–C(1) 1.258(4) C(4)–C(3)#1 1.384(4)N(3)–C(5) 1.349(4) N(2)–C(8) 1.353(4)N(3)–C(10) 1.447(5) C(4)–H(4) 0.930(0)
Bond angles
C(2)#1–N(1)–C(2) 117.50(4) C(3)–C(4)–C(3)#1 117.62(4)C(5)–N(3)–C(10) 123.00(3) C(6)–C(7)–N(2) 122.20(3)C(5)–N(3)–C(11) 122.31(3) C(3)#1–C(4)–H(4) 121.21(2)C(7)–N(2)–C(8) 119.20(3) C(6)–C(7)–H(7) 118.90(2)
Symmetry code: #1 –x+1,–y+1,z
Compound (1)Bond lengthsLa(1)–O(1)#1 2.626(2) O(1)–C(1) 1.276(3)La(1)–N(2) 2.645(2) O(3)–C(7) 1.253(3)La(1)–O(2)#1 2.924(2) N(1)–C(6) 1.336(3)La(1)–C(1)#1 3.122(2) C(10)–C(9) 1.393(3)
Bond angles
O(5)–La(1)–O(7) 122.94(6) O(1)#1–La(1)–O(10) 71.28(6)O(5)–La(1)–O(3) 81.33(6) O(1)#1–La(1)–N(2) 94.03(6)O(5)–La(1)–O(1)#1 69.96(6) O(1)#1–La(1)–N(1) 111.16(5)O(9)–La(1)–O(1)#1 138.27(6) O(3)–La(1)–O(2)#1 136.40(5)
Symmetry code: #1 –x+2,–y,–z+2
Compound (2)Bond lengths
Ce(1)–O(1) 2.344(2) O(9)–C(15) 1.287(4)Ce(1)–O(9) 2.345(2) N(1)–C(2) 1.333(4)Ce(1)–O(3) 2.357(2) N(7)–C(32) 1.326(6)N(3)–O(8)#1 3.653(7) C(11)–H(11) 0.930(0)
Bond angles
O(1)–Ce(1)–O(9) 89.47(9) O(1)–Ce(1)–N(3) 75.01(8)
O(9)–Ce(1)–O(5) 145.03(8) N(5)–C(24)–C(23) 121.50(4)O(5)–Ce(1)–O(3) 82.80(9) N(7)–C(32)–C(33) 121.60(5)O(11)–Ce(1)–N(2) 69.84(9) C(32)–C(33)–C(29) 121.00(4)
Symmetry code: #1 –x+1/2,y+1/2,z