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#$Date: 2022-09-15 02:29:21 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/00/4100092.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4100092
loop_
_publ_author_name
'Song, Yujiang'
'Haddad, Raid E.'
'Jia, Song-Ling'
'Hok, Saphon'
'Olmstead, Marilyn M.'
'Nurco, Daniel J.'
'Schore, Neal E.'
'Zhang, Jun'
'Ma, Jian-Guo'
'Smith, Kevin M.'
'Gazeau, Stéphanie'
'Pécaut, Jacques'
'Marchon, Jean-Claude'
'Medforth, Craig J.'
'Shelnutt, John A.'
_publ_section_title
;
 Energetics and Structural Consequences of Axial Ligand Coordination in
 Nonplanar Nickel Porphyrins
;
_journal_coden_ASTM              JACSAT
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1179
_journal_page_last               1192
_journal_paper_doi               10.1021/ja045309n
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C40 H52 N4 Ni'
_chemical_formula_weight         647.57
_chemical_name_common            Nickeltetra(n-pentyl)porphyrin
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.557(3)
_cell_angle_beta                 97.004(5)
_cell_angle_gamma                109.382(3)
_cell_formula_units_Z            8
_cell_length_a                   16.812(3)
_cell_length_b                   20.010(3)
_cell_length_c                   21.378(4)
_cell_measurement_temperature    90(2)
_cell_volume                     6677.7(19)
_cod_database_code               4100092
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.15952(4) 0.23079(3) 0.44917(3) 0.01118(14) Uani 1 1 d . . .
N1 N 0.2187(3) 0.22521(19) 0.37867(18) 0.0106(8) Uani 1 1 d . . .
N2 N 0.2178(2) 0.1770(2) 0.49502(18) 0.0090(8) Uani 1 1 d . . .
N3 N 0.0949(3) 0.2319(2) 0.51788(19) 0.0109(8) Uani 1 1 d . . .
N4 N 0.1060(3) 0.2890(2) 0.40632(19) 0.0140(9) Uani 1 1 d . . .
C1 C 0.2282(3) 0.2667(2) 0.3292(2) 0.0118(10) Uani 1 1 d U . .
C2 C 0.2762(3) 0.2435(2) 0.2856(2) 0.0135(10) Uani 1 1 d U . .
H2A H 0.2924 0.2638 0.2484 0.016 Uiso 1 1 calc R . .
C3 C 0.2936(3) 0.1877(2) 0.3078(2) 0.0143(10) Uani 1 1 d U . .
H3A H 0.3229 0.1607 0.2883 0.017 Uiso 1 1 calc R . .
C4 C 0.2599(3) 0.1767(2) 0.3660(2) 0.0120(10) Uani 1 1 d U . .
C5 C 0.2769(3) 0.1310(2) 0.4081(2) 0.0100(9) Uani 1 1 d U . .
C6 C 0.2634(3) 0.1372(2) 0.4709(2) 0.0093(9) Uani 1 1 d U . .
C7 C 0.2999(3) 0.1078(2) 0.5206(2) 0.0089(9) Uani 1 1 d U . .
H7A H 0.3328 0.0777 0.5161 0.011 Uiso 1 1 calc R . .
C8 C 0.2791(3) 0.1308(2) 0.5755(2) 0.0111(9) Uani 1 1 d U . .
H8A H 0.2968 0.1219 0.6169 0.013 Uiso 1 1 calc R . .
C9 C 0.2251(3) 0.1714(2) 0.5589(2) 0.0095(9) Uani 1 1 d U . .
C10 C 0.1761(3) 0.1910(2) 0.6010(2) 0.0089(9) Uani 1 1 d U . .
C11 C 0.1108(3) 0.2152(2) 0.5782(2) 0.0112(10) Uani 1 1 d U . .
C12 C 0.0449(3) 0.2212(2) 0.6139(2) 0.0124(10) Uani 1 1 d U . .
H12A H 0.0419 0.2138 0.6570 0.015 Uiso 1 1 calc R . .
C13 C -0.0115(3) 0.2393(2) 0.5743(2) 0.0127(10) Uani 1 1 d U . .
H13A H -0.0629 0.2449 0.5836 0.015 Uiso 1 1 calc R . .
C14 C 0.0213(3) 0.2484(2) 0.5159(2) 0.0098(9) Uani 1 1 d U . .
C15 C -0.0111(3) 0.2801(2) 0.4678(2) 0.0100(9) Uani 1 1 d U . .
C16 C 0.0346(3) 0.3039(3) 0.4202(2) 0.0144(10) Uani 1 1 d U . .
C17 C 0.0180(3) 0.3540(3) 0.3801(2) 0.0131(10) Uani 1 1 d U . .
H17A H -0.0279 0.3717 0.3797 0.016 Uiso 1 1 calc R . .
C18 C 0.0809(3) 0.3713(3) 0.3426(2) 0.0160(10) Uani 1 1 d U . .
H18A H 0.0891 0.4053 0.3132 0.019 Uiso 1 1 calc R . .
C19 C 0.1317(3) 0.3276(2) 0.3567(2) 0.0119(10) Uani 1 1 d U . .
C20 C 0.1913(3) 0.3189(2) 0.3195(2) 0.0130(10) Uani 1 1 d U . .
C21 C 0.3185(3) 0.0777(2) 0.3869(2) 0.0136(10) Uani 1 1 d U B .
H21A H 0.2976 0.0611 0.3411 0.016 Uiso 1 1 calc R . .
H21B H 0.2992 0.0357 0.4100 0.016 Uiso 1 1 calc R . .
C22 C 0.4165(4) 0.1058(3) 0.3971(3) 0.0238(12) Uani 1 1 d U . .
H22A H 0.4337 0.1439 0.3694 0.029 Uiso 1 1 calc R A 1
H22B H 0.4354 0.1297 0.4414 0.029 Uiso 1 1 calc R A 1
C23A C 0.4663(6) 0.0620(5) 0.3878(4) 0.0090(18) Uiso 0.50 1 d P B 1
H23A H 0.5237 0.0925 0.3812 0.011 Uiso 0.50 1 calc PR B 1
H23B H 0.4397 0.0282 0.3485 0.011 Uiso 0.50 1 calc PR B 1
C24A C 0.4767(6) 0.0187(5) 0.4433(4) 0.0111(18) Uiso 0.50 1 d P B 1
H24A H 0.5109 0.0525 0.4810 0.013 Uiso 0.50 1 calc PR B 1
H24B H 0.4195 -0.0063 0.4541 0.013 Uiso 0.50 1 calc PR B 1
C25A C 0.5186(7) -0.0355(5) 0.4298(5) 0.019(2) Uiso 0.50 1 d P B 1
H25A H 0.5219 -0.0610 0.4668 0.028 Uiso 0.50 1 calc PR B 1
H25B H 0.5763 -0.0112 0.4209 0.028 Uiso 0.50 1 calc PR B 1
H25C H 0.4849 -0.0697 0.3928 0.028 Uiso 0.50 1 calc PR B 1
C23B C 0.4328(7) 0.0293(6) 0.3796(4) 0.0119(19) Uiso 0.50 1 d P B 2
H23C H 0.4086 0.0110 0.3382 0.014 Uiso 0.50 1 d P C 2
H23D H 0.4074 -0.0025 0.4085 0.014 Uiso 0.50 1 d P D 2
C24B C 0.5271(7) 0.0395(5) 0.3885(5) 0.017(2) Uiso 0.50 1 d P B 2
H24C H 0.5514 0.0603 0.4309 0.021 Uiso 0.50 1 d P E 2
H24D H 0.5519 0.0709 0.3600 0.021 Uiso 0.50 1 d P F 2
C25B C 0.5434(7) -0.0289(5) 0.3756(5) 0.017(2) Uiso 0.50 1 d P B 2
H25D H 0.6046 -0.0149 0.3825 0.026 Uiso 0.50 1 d P G 2
H25E H 0.5195 -0.0584 0.4054 0.026 Uiso 0.50 1 d P H 2
H25F H 0.5199 -0.0477 0.3336 0.026 Uiso 0.50 1 d P I 2
C26 C 0.1923(3) 0.1814(2) 0.6704(2) 0.0117(10) Uani 1 1 d U . .
H26A H 0.2031 0.1359 0.6733 0.014 Uiso 1 1 calc R . .
H26B H 0.1402 0.1776 0.6892 0.014 Uiso 1 1 calc R . .
C27 C 0.2683(3) 0.2426(3) 0.7097(2) 0.0181(11) Uani 1 1 d U . .
H27A H 0.2769 0.2310 0.7536 0.022 Uiso 1 1 calc R . .
H27B H 0.3205 0.2458 0.6913 0.022 Uiso 1 1 calc R . .
C28 C 0.2566(3) 0.3155(3) 0.7122(2) 0.0156(10) Uani 1 1 d U . .
H28A H 0.2516 0.3288 0.6686 0.019 Uiso 1 1 calc R . .
H28B H 0.2030 0.3120 0.7286 0.019 Uiso 1 1 calc R . .
C29 C 0.3307(3) 0.3735(3) 0.7543(3) 0.0218(12) Uani 1 1 d U . .
H29A H 0.3299 0.3641 0.7990 0.026 Uiso 1 1 calc R . .
H29B H 0.3850 0.3713 0.7424 0.026 Uiso 1 1 calc R . .
C30 C 0.3282(4) 0.4478(3) 0.7493(3) 0.0288(13) Uani 1 1 d U . .
H30A H 0.3773 0.4828 0.7773 0.043 Uiso 1 1 calc R . .
H30B H 0.2753 0.4507 0.7620 0.043 Uiso 1 1 calc R . .
H30C H 0.3304 0.4579 0.7053 0.043 Uiso 1 1 calc R . .
C31 C -0.0945(3) 0.2931(2) 0.4699(2) 0.0088(9) Uani 1 1 d U . .
H31A H -0.1328 0.2539 0.4892 0.011 Uiso 1 1 calc R . .
H31B H -0.1220 0.2908 0.4257 0.011 Uiso 1 1 calc R . .
C32 C -0.0870(3) 0.3657(2) 0.5074(2) 0.0074(9) Uani 1 1 d U . .
H32A H -0.0563 0.3701 0.5510 0.009 Uiso 1 1 calc R . .
H32B H -0.0530 0.4055 0.4863 0.009 Uiso 1 1 calc R . .
C33 C -0.1727(3) 0.3720(2) 0.5112(2) 0.0061(8) Uani 1 1 d U . .
H33A H -0.2037 0.3351 0.5362 0.007 Uiso 1 1 calc R . .
H33B H -0.2055 0.3615 0.4677 0.007 Uiso 1 1 calc R . .
C34 C -0.1702(3) 0.4456(2) 0.5411(2) 0.0135(10) Uani 1 1 d U . .
H34A H -0.1330 0.4586 0.5830 0.016 Uiso 1 1 calc R . .
H34B H -0.1449 0.4821 0.5137 0.016 Uiso 1 1 calc R . .
C35 C -0.2590(3) 0.4462(3) 0.5496(3) 0.0183(11) Uani 1 1 d U . .
H35A H -0.2545 0.4938 0.5685 0.027 Uiso 1 1 calc R . .
H35B H -0.2837 0.4109 0.5775 0.027 Uiso 1 1 calc R . .
H35C H -0.2958 0.4342 0.5081 0.027 Uiso 1 1 calc R . .
C36 C 0.2110(3) 0.3635(2) 0.2655(2) 0.0115(10) Uani 1 1 d U . .
H36A H 0.1574 0.3678 0.2444 0.014 Uiso 1 1 calc R . .
H36B H 0.2329 0.3384 0.2337 0.014 Uiso 1 1 calc R . .
C37 C 0.2759(3) 0.4378(2) 0.2868(2) 0.0080(9) Uani 1 1 d U . .
H37A H 0.2798 0.4656 0.2502 0.010 Uiso 1 1 calc R . .
H37B H 0.2550 0.4619 0.3200 0.010 Uiso 1 1 calc R . .
C38 C 0.3648(3) 0.4394(2) 0.3127(2) 0.0113(9) Uani 1 1 d U . .
H38A H 0.3598 0.4063 0.3453 0.014 Uiso 1 1 calc R . .
H38B H 0.3885 0.4211 0.2777 0.014 Uiso 1 1 calc R . .
C39 C 0.4269(4) 0.5114(3) 0.3417(2) 0.0222(12) Uani 1 1 d U . .
H39A H 0.4063 0.5271 0.3797 0.027 Uiso 1 1 calc R . .
H39B H 0.4824 0.5061 0.3563 0.027 Uiso 1 1 calc R . .
C40 C 0.4417(4) 0.5688(3) 0.2998(3) 0.0315(14) Uani 1 1 d U . .
H40A H 0.4828 0.6133 0.3234 0.047 Uiso 1 1 calc R . .
H40B H 0.3876 0.5758 0.2859 0.047 Uiso 1 1 calc R . .
H40C H 0.4643 0.5550 0.2627 0.047 Uiso 1 1 calc R . .
Ni2 Ni 0.59943(4) 0.26810(4) 0.05107(3) 0.01753(15) Uani 1 1 d . . .
N5 N 0.5480(3) 0.3254(3) 0.0052(2) 0.0257(11) Uani 1 1 d . . .
N6 N 0.5405(3) 0.2791(3) 0.1213(2) 0.0273(11) Uani 1 1 d . . .
N7 N 0.6466(3) 0.2065(2) 0.0957(2) 0.0191(9) Uani 1 1 d . J .
N8 N 0.6612(3) 0.2602(2) -0.0181(2) 0.0203(10) Uani 1 1 d . J .
C41 C 0.5416(4) 0.3301(3) -0.0602(3) 0.0265(13) Uani 1 1 d U J .
C42 C 0.4905(4) 0.3733(3) -0.0760(3) 0.0353(15) Uani 1 1 d U . .
H42A H 0.4727 0.3818 -0.1176 0.042 Uiso 1 1 calc R . .
C43 C 0.4725(5) 0.3994(4) -0.0218(3) 0.0394(16) Uani 1 1 d U . .
H43A H 0.4436 0.4326 -0.0175 0.047 Uiso 1 1 calc R . .
C44 C 0.5055(4) 0.3672(3) 0.0287(3) 0.0310(14) Uani 1 1 d U . .
C45 C 0.4913(4) 0.3761(4) 0.0911(3) 0.0357(15) Uani 1 1 d U . .
C46 C 0.5040(4) 0.3298(4) 0.1323(3) 0.0292(13) Uani 1 1 d U . .
C47 C 0.4690(4) 0.3224(4) 0.1904(3) 0.0375(15) Uani 1 1 d U . .
H47A H 0.4435 0.3527 0.2099 0.045 Uiso 1 1 calc R . .
C48 C 0.4796(4) 0.2639(4) 0.2116(3) 0.0400(16) Uani 1 1 d U . .
H48A H 0.4592 0.2435 0.2477 0.048 Uiso 1 1 calc R . .
C49 C 0.5267(4) 0.2377(3) 0.1705(3) 0.0299(13) Uani 1 1 d U J .
C50 C 0.5580(4) 0.1832(3) 0.1807(3) 0.0294(13) Uani 1 1 d U . .
C51 C 0.6153(4) 0.1695(3) 0.1448(3) 0.0262(13) Uani 1 1 d U J .
C52 C 0.6629(5) 0.1234(3) 0.1591(3) 0.0362(15) Uani 1 1 d U . .
H52A H 0.6528 0.0906 0.1895 0.043 Uiso 1 1 calc R J .
C53 C 0.7225(4) 0.1343(3) 0.1231(3) 0.0333(14) Uani 1 1 d U J .
H53A H 0.7644 0.1119 0.1237 0.040 Uiso 1 1 calc R . .
C54 C 0.7133(4) 0.1861(3) 0.0826(3) 0.0223(12) Uani 1 1 d U . .
C55 C 0.7611(4) 0.2070(3) 0.0340(3) 0.0279(13) Uani 1 1 d U J .
C56 C 0.7324(4) 0.2391(3) -0.0145(3) 0.0238(12) Uani 1 1 d U . .
C57 C 0.7666(4) 0.2485(4) -0.0739(3) 0.0339(14) Uani 1 1 d U J .
H57A H 0.8174 0.2416 -0.0832 0.041 Uiso 1 1 calc R . .
C58 C 0.7123(4) 0.2687(3) -0.1131(3) 0.0336(14) Uani 1 1 d U . .
H58A H 0.7156 0.2751 -0.1564 0.040 Uiso 1 1 calc R J .
C59 C 0.6489(4) 0.2787(3) -0.0785(3) 0.0229(12) Uani 1 1 d U J .
C60 C 0.5869(4) 0.3059(3) -0.1007(3) 0.0271(13) Uani 1 1 d U . .
C61 C 0.4545(4) 0.4318(4) 0.1110(3) 0.0349(15) Uani 1 1 d U . .
H61A H 0.4779 0.4736 0.0884 0.042 Uiso 1 1 calc R . .
H61B H 0.4743 0.4476 0.1570 0.042 Uiso 1 1 calc R . .
C62 C 0.3547(4) 0.4082(3) 0.0986(3) 0.0275(13) Uani 1 1 d U . .
H62A H 0.3328 0.3848 0.0544 0.033 Uiso 1 1 calc R . .
H62B H 0.3304 0.3732 0.1275 0.033 Uiso 1 1 calc R . .
C63 C 0.3267(3) 0.4721(3) 0.1093(3) 0.0233(12) Uani 1 1 d U . .
H63A H 0.3498 0.5059 0.0791 0.028 Uiso 1 1 calc R . .
H63B H 0.3519 0.4968 0.1528 0.028 Uiso 1 1 calc R . .
C64 C 0.2302(4) 0.4539(3) 0.1013(3) 0.0240(12) Uani 1 1 d U . .
H64A H 0.2067 0.4212 0.1322 0.029 Uiso 1 1 calc R . .
H64B H 0.2043 0.4289 0.0580 0.029 Uiso 1 1 calc R . .
C65 C 0.2067(4) 0.5224(3) 0.1119(4) 0.0403(16) Uani 1 1 d U . .
H65A H 0.1445 0.5093 0.1062 0.061 Uiso 1 1 calc R . .
H65B H 0.2296 0.5546 0.0812 0.061 Uiso 1 1 calc R . .
H65C H 0.2312 0.5465 0.1551 0.061 Uiso 1 1 calc R . .
C66A C 0.5194(7) 0.1468(6) 0.2338(5) 0.017(2) Uiso 0.50 1 d P J 1
H66A H 0.5124 0.1832 0.2646 0.020 Uiso 0.50 1 d P K 1
H66B H 0.5540 0.1253 0.2551 0.020 Uiso 0.50 1 d P L 1
C67A C 0.4307(8) 0.0927(6) 0.2129(6) 0.026(2) Uiso 0.50 1 d P J 1
H67A H 0.3961 0.1196 0.2035 0.032 Uiso 0.50 1 d P M 1
H67D H 0.4188 0.0698 0.2487 0.032 Uiso 0.50 1 d P N 1
C68A C 0.4222(7) 0.0368(6) 0.1569(5) 0.023(2) Uiso 0.50 1 d P J 1
H68A H 0.4655 0.0148 0.1618 0.028 Uiso 0.50 1 d P O 1
H68B H 0.4332 0.0614 0.1171 0.028 Uiso 0.50 1 d P P 1
H69C H 0.2895 0.0068 0.1477 0.028 Uiso 0.50 1 d P Q 1
H69D H 0.3177 -0.0459 0.1029 0.028 Uiso 0.50 1 d P R 1
C66B C 0.5424(8) 0.1305(6) 0.2325(5) 0.021(2) Uiso 0.50 1 d P J 2
H66C H 0.5178 0.1517 0.2658 0.025 Uiso 0.50 1 d P S 2
H66D H 0.5942 0.1288 0.2524 0.025 Uiso 0.50 1 d P T 2
C67B C 0.4767(8) 0.0560(6) 0.2092(5) 0.027(2) Uiso 0.50 1 d P J 2
H67B H 0.4740 0.0217 0.2370 0.033 Uiso 0.50 1 d P U 2
H67C H 0.4954 0.0352 0.1692 0.033 Uiso 0.50 1 d P V 2
C68B C 0.3880(8) 0.0590(6) 0.1888(6) 0.027(2) Uiso 0.50 1 d P J 2
H68C H 0.4001 0.0973 0.1615 0.032 Uiso 0.50 1 d P W 2
H68D H 0.3725 0.0703 0.2245 0.032 Uiso 0.50 1 d P X 2
H69A H 0.3169 -0.0449 0.1041 0.032 Uiso 0.50 1 d P Y 2
H69B H 0.2914 0.0065 0.1488 0.032 Uiso 0.50 1 d P Z 2
C69 C 0.3287(4) -0.0181(3) 0.1463(3) 0.0396(16) Uani 1 1 d U . .
C70 C 0.3111(5) -0.0745(3) 0.1928(3) 0.0392(16) Uani 1 1 d U J .
H70A H 0.2726 -0.1206 0.1700 0.059 Uiso 1 1 calc R . .
H70B H 0.2844 -0.0594 0.2270 0.059 Uiso 1 1 calc R . .
H70C H 0.3650 -0.0794 0.2110 0.059 Uiso 1 1 calc R . .
C71A C 0.8334(9) 0.1779(8) 0.0352(7) 0.023(3) Uiso 0.50 1 d P J 1
H71A H 0.8794 0.2107 0.0160 0.028 Uiso 0.50 1 calc PR J 1
H71B H 0.8568 0.1784 0.0801 0.028 Uiso 0.50 1 calc PR J 1
C72A C 0.8114(8) 0.1032(7) 0.0014(6) 0.026(3) Uiso 0.50 1 d P J 1
H72A H 0.7810 0.1003 -0.0420 0.032 Uiso 0.50 1 calc PR J 1
H72B H 0.7719 0.0690 0.0243 0.032 Uiso 0.50 1 calc PR J 1
C73A C 0.8906(7) 0.0807(6) -0.0035(5) 0.022(2) Uiso 0.50 1 d P J 1
H73A H 0.9257 0.0912 0.0392 0.026 Uiso 0.50 1 calc PR J 1
H73D H 0.8707 0.0284 -0.0159 0.026 Uiso 0.50 1 calc PR J 1
C74A C 0.9470(7) 0.1167(6) -0.0502(6) 0.024(2) Uiso 0.50 1 d P J 1
H74A H 0.9676 0.1691 -0.0382 0.029 Uiso 0.50 1 calc PR J 1
H74B H 0.9130 0.1056 -0.0933 0.029 Uiso 0.50 1 calc PR J 1
C75A C 1.0242(8) 0.0915(7) -0.0511(6) 0.027(3) Uiso 0.50 1 d P J 1
H75A H 1.0595 0.1160 -0.0812 0.041 Uiso 0.50 1 calc PR J 1
H75B H 1.0039 0.0398 -0.0641 0.041 Uiso 0.50 1 calc PR J 1
H75C H 1.0581 0.1027 -0.0085 0.041 Uiso 0.50 1 calc PR J 1
C71B C 0.8463(9) 0.1970(8) 0.0264(6) 0.021(3) Uiso 0.50 1 d P J 2
H71C H 0.8802 0.2365 0.0050 0.026 Uiso 0.50 1 calc PR J 2
H71D H 0.8787 0.2003 0.0691 0.026 Uiso 0.50 1 calc PR J 2
C72B C 0.8359(9) 0.1265(7) -0.0113(6) 0.028(3) Uiso 0.50 1 d P J 2
H72C H 0.8031 0.1223 -0.0541 0.033 Uiso 0.50 1 calc PR J 2
H72D H 0.8038 0.0866 0.0104 0.033 Uiso 0.50 1 calc PR J 2
C73B C 0.9262(8) 0.1216(7) -0.0179(6) 0.033(3) Uiso 0.50 1 d P J 2
H73B H 0.9557 0.1594 -0.0429 0.039 Uiso 0.50 1 calc PR J 2
H73C H 0.9606 0.1314 0.0249 0.039 Uiso 0.50 1 calc PR J 2
C74B C 0.9235(9) 0.0528(7) -0.0484(6) 0.039(3) Uiso 0.50 1 d P J 2
H74C H 0.8856 0.0412 -0.0900 0.047 Uiso 0.50 1 calc PR J 2
H74D H 0.8983 0.0154 -0.0218 0.047 Uiso 0.50 1 calc PR J 2
C75B C 1.0098(10) 0.0512(9) -0.0586(7) 0.047(4) Uiso 0.50 1 d P J 2
H75D H 1.0038 0.0038 -0.0789 0.070 Uiso 0.50 1 calc PR J 2
H75E H 1.0474 0.0618 -0.0176 0.070 Uiso 0.50 1 calc PR J 2
H75F H 1.0345 0.0871 -0.0861 0.070 Uiso 0.50 1 calc PR J 2
C76 C 0.5707(4) 0.3141(3) -0.1708(3) 0.0326(14) Uani 1 1 d U J .
H76A H 0.6190 0.3096 -0.1909 0.039 Uiso 1 1 calc R . .
H76B H 0.5690 0.3626 -0.1746 0.039 Uiso 1 1 calc R . .
C77 C 0.4878(4) 0.2592(3) -0.2068(3) 0.0248(12) Uani 1 1 d U . .
H77A H 0.4394 0.2644 -0.1872 0.030 Uiso 1 1 calc R J .
H77B H 0.4801 0.2696 -0.2512 0.030 Uiso 1 1 calc R . .
C78 C 0.4851(4) 0.1824(3) -0.2072(3) 0.0369(15) Uani 1 1 d U J .
H78A H 0.5373 0.1787 -0.2218 0.044 Uiso 1 1 calc R . .
H78B H 0.4857 0.1703 -0.1632 0.044 Uiso 1 1 calc R . .
C79 C 0.4076(5) 0.1282(4) -0.2493(4) 0.059(2) Uani 1 1 d U . .
C80A C 0.4221(9) 0.0497(7) -0.2580(6) 0.035(3) Uiso 0.50 1 d P J 1
H79A H 0.4025 0.1438 -0.2916 0.043 Uiso 0.50 1 d P A 1
H79B H 0.3578 0.1224 -0.2316 0.043 Uiso 0.50 1 d P B 1
H80A H 0.4629 0.0521 -0.2860 0.053 Uiso 0.50 1 d P C 1
H80B H 0.4445 0.0408 -0.2167 0.053 Uiso 0.50 1 d P D 1
H80C H 0.3696 0.0121 -0.2743 0.053 Uiso 0.50 1 d P E 1
C80B C 0.3779(8) 0.0541(6) -0.2261(5) 0.027(2) Uiso 0.50 1 d P J 2
H79C H 0.4232 0.1227 -0.2918 0.032 Uiso 0.50 1 d P F 2
H79D H 0.3627 0.1470 -0.2537 0.032 Uiso 0.50 1 d P G 2
H80D H 0.3370 0.0501 -0.1977 0.040 Uiso 0.50 1 d P H 2
H80E H 0.3518 0.0162 -0.2620 0.040 Uiso 0.50 1 d P I 2
H80F H 0.4266 0.0449 -0.2045 0.040 Uiso 0.50 1 d P J 2
Ni3 Ni 0.09296(5) 0.27222(4) 0.05208(3) 0.01972(16) Uani 1 1 d . . .
N9 N 0.1555(3) 0.2632(3) -0.0163(2) 0.0255(11) Uani 1 1 d . . .
N10 N 0.1417(3) 0.2128(2) 0.0985(2) 0.0198(10) Uani 1 1 d . . .
N11 N 0.0395(3) 0.3271(2) 0.0042(2) 0.0263(11) Uani 1 1 d . . .
N12 N 0.0325(3) 0.2837(2) 0.1214(2) 0.0210(10) Uani 1 1 d . . .
C81 C 0.1108(4) 0.1767(3) 0.1484(3) 0.0213(11) Uani 1 1 d U . .
C82 C 0.1601(4) 0.1322(3) 0.1645(3) 0.0253(12) Uani 1 1 d U . .
H82A H 0.1506 0.1003 0.1957 0.030 Uiso 1 1 calc R . .
C83 C 0.2206(4) 0.1431(3) 0.1288(3) 0.0272(13) Uani 1 1 d U . .
H83A H 0.2634 0.1218 0.1305 0.033 Uiso 1 1 calc R . .
C84 C 0.2100(4) 0.1932(3) 0.0866(2) 0.0217(12) Uani 1 1 d U . .
C85 C 0.2578(4) 0.2133(3) 0.0378(3) 0.0305(14) Uani 1 1 d U K .
C86 C 0.2276(4) 0.2429(3) -0.0123(3) 0.0309(14) Uani 1 1 d U . .
C87 C 0.2596(5) 0.2489(4) -0.0722(3) 0.0441(17) Uani 1 1 d U . .
H87A H 0.3106 0.2421 -0.0812 0.053 Uiso 1 1 calc R . .
C88 C 0.2040(4) 0.2657(4) -0.1125(3) 0.0447(17) Uani 1 1 d U . .
H88A H 0.2057 0.2688 -0.1564 0.054 Uiso 1 1 calc R . .
C89 C 0.1419(4) 0.2782(4) -0.0781(3) 0.0325(14) Uani 1 1 d U . .
C90 C 0.0791(4) 0.3052(3) -0.1014(3) 0.0326(14) Uani 1 1 d U . .
C91 C 0.0343(4) 0.3310(3) -0.0614(3) 0.0274(13) Uani 1 1 d U . .
C92 C -0.0158(5) 0.3741(3) -0.0784(3) 0.0371(15) Uani 1 1 d U . .
H92A H -0.0323 0.3827 -0.1202 0.045 Uiso 1 1 calc R . .
C93 C -0.0354(5) 0.4002(4) -0.0255(3) 0.0412(16) Uani 1 1 d U . .
H93A H -0.0647 0.4332 -0.0224 0.049 Uiso 1 1 calc R . .
C94 C -0.0040(4) 0.3690(3) 0.0261(3) 0.0314(14) Uani 1 1 d U . .
C95 C -0.0208(4) 0.3778(3) 0.0880(3) 0.0346(14) Uani 1 1 d U . .
C96 C -0.0062(4) 0.3329(3) 0.1307(3) 0.0227(12) Uani 1 1 d U . .
C97 C -0.0418(4) 0.3257(3) 0.1884(3) 0.0247(12) Uani 1 1 d U . .
H97A H -0.0689 0.3555 0.2067 0.030 Uiso 1 1 calc R . .
C98 C -0.0295(4) 0.2686(3) 0.2116(3) 0.0249(12) Uani 1 1 d U . .
H98A H -0.0495 0.2488 0.2481 0.030 Uiso 1 1 calc R . .
C99 C 0.0190(3) 0.2434(3) 0.1714(3) 0.0214(11) Uani 1 1 d U . .
C100 C 0.0519(3) 0.1896(3) 0.1831(2) 0.0198(11) Uani 1 1 d U R .
C101 C 0.3366(4) 0.1933(4) 0.0348(3) 0.0426(17) Uani 1 1 d DU . .
H10R H 0.3591 0.1926 0.0785 0.051 Uiso 1 1 d . . .
H10S H 0.3776 0.2341 0.0209 0.051 Uiso 1 1 d . . .
C102 C 0.3307(9) 0.1332(7) -0.0013(6) 0.029(3) Uiso 0.50 1 d PD K 1
H10A H 0.3246 0.1446 -0.0436 0.035 Uiso 0.50 1 d P L 1
H10B H 0.2752 0.1006 0.0033 0.035 Uiso 0.50 1 d P M 1
C103 C 0.3890(7) 0.0839(6) -0.0016(5) 0.019(2) Uiso 0.50 1 d PD K 1
H10C H 0.3539 0.0349 -0.0148 0.023 Uiso 0.50 1 d P N 1
H10D H 0.4231 0.0898 0.0379 0.023 Uiso 0.50 1 d P O 1
C104 C 0.4386(7) 0.1148(6) -0.0517(5) 0.022(2) Uiso 0.50 1 d P K 1
H10E H 0.4615 0.1676 -0.0429 0.027 Uiso 0.50 1 d P P 1
H10F H 0.4022 0.1051 -0.0933 0.027 Uiso 0.50 1 d P Q 1
C105 C 0.5147(8) 0.0894(7) -0.0570(6) 0.028(3) Uiso 0.50 1 d P K 1
H10G H 0.5454 0.1118 -0.0902 0.041 Uiso 0.50 1 calc PR K 1
H10H H 0.4938 0.0373 -0.0678 0.041 Uiso 0.50 1 calc PR K 1
H10I H 0.5533 0.1028 -0.0163 0.041 Uiso 0.50 1 calc PR K 1
C12B C 0.3118(8) 0.1072(7) 0.0056(6) 0.022(3) Uiso 0.50 1 d PD K 2
H12B H 0.2668 0.0910 -0.0346 0.027 Uiso 0.50 1 d P R 2
H12C H 0.2897 0.0717 0.0344 0.027 Uiso 0.50 1 d P S 2
C13B C 0.4180(8) 0.1290(7) -0.0056(6) 0.036(3) Uiso 0.50 1 d PD K 2
H13B H 0.4566 0.1452 0.0329 0.044 Uiso 0.50 1 d P T 2
H13C H 0.4333 0.1613 -0.0362 0.044 Uiso 0.50 1 d P U 2
C14B C 0.4183(8) 0.0585(7) -0.0320(6) 0.034(3) Uiso 0.50 1 d P K 2
H14A H 0.3784 0.0414 -0.0714 0.041 Uiso 0.50 1 d P V 2
H14B H 0.3960 0.0238 -0.0030 0.041 Uiso 0.50 1 d P W 2
C15B C 0.5057(9) 0.0576(8) -0.0424(7) 0.041(3) Uiso 0.50 1 d P K 2
H15A H 0.5009 0.0092 -0.0594 0.061 Uiso 0.50 1 calc PR K 2
H15B H 0.5448 0.0723 -0.0019 0.061 Uiso 0.50 1 calc PR K 2
H15C H 0.5279 0.0908 -0.0727 0.061 Uiso 0.50 1 calc PR K 2
C106 C 0.0639(4) 0.3118(4) -0.1718(3) 0.0352(15) Uani 1 1 d U . .
H10J H 0.1140 0.3093 -0.1905 0.042 Uiso 1 1 calc R . .
H10K H 0.0598 0.3594 -0.1766 0.042 Uiso 1 1 calc R . .
C107 C -0.0158(4) 0.2551(3) -0.2093(3) 0.0250(12) Uani 1 1 d U . .
H10L H -0.0660 0.2577 -0.1907 0.030 Uiso 1 1 calc R . .
H10M H -0.0228 0.2661 -0.2535 0.030 Uiso 1 1 calc R . .
C108 C -0.0154(4) 0.1792(3) -0.2107(3) 0.0317(14) Uani 1 1 d U . .
H10N H -0.0133 0.1667 -0.1668 0.038 Uiso 1 1 calc R . .
H10O H 0.0371 0.1773 -0.2261 0.038 Uiso 1 1 calc R . .
C109 C -0.0922(4) 0.1238(3) -0.2524(3) 0.0360(15) Uani 1 1 d U . .
H10P H -0.0897 0.1323 -0.2973 0.043 Uiso 1 1 calc R . .
H10Q H -0.1447 0.1303 -0.2411 0.043 Uiso 1 1 calc R . .
C110 C -0.0984(6) 0.0466(4) -0.2469(4) 0.055(2) Uani 1 1 d U . .
H11A H -0.1498 0.0141 -0.2745 0.083 Uiso 1 1 calc R . .
H11B H -0.1015 0.0374 -0.2028 0.083 Uiso 1 1 calc R . .
H11C H -0.0479 0.0389 -0.2599 0.083 Uiso 1 1 calc R . .
C111 C -0.0643(5) 0.4299(4) 0.1058(3) 0.0452(17) Uani 1 1 d U Y .
H11D H -0.0465 0.4705 0.0808 0.054 Uiso 1 1 calc R . .
H11E H -0.0442 0.4491 0.1512 0.054 Uiso 1 1 calc R . .
C112 C -0.1620(5) 0.3985(4) 0.0949(4) 0.054(2) Uani 1 1 d U . .
H11F H -0.1773 0.3558 0.1175 0.064 Uiso 1 1 calc R X 1
H11Y H -0.1798 0.3808 0.0490 0.064 Uiso 1 1 calc R X 1
C113 C -0.2238(6) 0.4430(5) 0.1132(4) 0.0084(17) Uiso 0.50 1 d P Y 1
H11G H -0.2011 0.4714 0.1529 0.010 Uiso 0.50 1 d P Z 1
H11H H -0.2800 0.4083 0.1165 0.010 Uiso 0.50 1 d P A 1
C114 C -0.2300(6) 0.4872(5) 0.0591(4) 0.0127(19) Uiso 0.50 1 d P Y 1
H11I H -0.2571 0.4560 0.0179 0.015 Uiso 0.50 1 d P B 1
H11J H -0.1736 0.5164 0.0515 0.015 Uiso 0.50 1 d P C 1
C311 C -0.1790(7) 0.4724(6) 0.0958(5) 0.023(2) Uiso 0.50 1 d P Y 2
H11K H -0.1541 0.4960 0.0641 0.028 Uiso 0.50 1 d P D 2
H11L H -0.1553 0.4975 0.1369 0.028 Uiso 0.50 1 d P E 2
C411 C -0.2719(8) 0.4530(6) 0.0851(6) 0.030(3) Uiso 0.50 1 d P Y 2
H11M H -0.2964 0.4329 0.1206 0.036 Uiso 0.50 1 d P F 2
H11N H -0.2972 0.4197 0.0475 0.036 Uiso 0.50 1 d P G 2
C115 C -0.2856(5) 0.5325(4) 0.0779(4) 0.053(2) Uani 1 1 d U . .
H11O H -0.2913 0.5612 0.0447 0.080 Uiso 0.50 1 d P H 1
H11P H -0.3410 0.5013 0.0828 0.080 Uiso 0.50 1 d P I 1
H11Z H -0.2582 0.5629 0.1168 0.080 Uiso 0.50 1 d P J 1
H12O H -0.3454 0.5254 0.0701 0.080 Uiso 0.50 1 d P K 2
H12P H -0.2593 0.5645 0.1162 0.080 Uiso 0.50 1 d P L 2
H12Q H -0.2596 0.5527 0.0427 0.080 Uiso 0.50 1 d P M 2
C116 C 0.0261(4) 0.1468(3) 0.2374(3) 0.0272(13) Uani 1 1 d DU . .
H11W H 0.0289 0.1785 0.2748 0.033 Uiso 0.50 1 d P N 1
H11X H 0.0648 0.1217 0.2480 0.033 Uiso 0.50 1 d P O 1
H11U H -0.1795 -0.0416 0.1046 0.033 Uiso 0.50 1 d P P 1
H11V H -0.2096 0.0056 0.1504 0.033 Uiso 0.50 1 d P Q 1
C117 C -0.0676(7) 0.0915(6) 0.2180(5) 0.022(2) Uiso 0.50 1 d PD R 1
H11Q H -0.0832 0.0630 0.2533 0.026 Uiso 0.50 1 calc PR R 1
H11R H -0.1078 0.1178 0.2109 0.026 Uiso 0.50 1 calc PR R 1
C118 C -0.0765(7) 0.0415(5) 0.1581(5) 0.021(2) Uiso 0.50 1 d PD R 1
H11S H -0.0324 0.0188 0.1629 0.025 Uiso 0.50 1 calc PR R 1
H11T H -0.0689 0.0686 0.1212 0.025 Uiso 0.50 1 calc PR R 1
H12K H -0.0043 0.1694 0.2623 0.025 Uiso 0.50 1 d P S 2
H12L H 0.0772 0.1492 0.2649 0.025 Uiso 0.50 1 d P T 2
H12M H -0.1377 -0.0286 0.1152 0.025 Uiso 0.50 1 d P U 2
H12N H -0.2226 -0.0182 0.1265 0.025 Uiso 0.50 1 d P V 2
C17B C -0.0288(9) 0.0688(8) 0.2192(7) 0.050(4) Uiso 0.50 1 d PD R 2
H17B H -0.0014 0.0450 0.1906 0.060 Uiso 0.50 1 calc PR R 2
H17C H -0.0351 0.0443 0.2577 0.060 Uiso 0.50 1 calc PR R 2
C18B C -0.1131(10) 0.0645(8) 0.1869(7) 0.047(4) Uiso 0.50 1 d PD R 2
H18B H -0.1056 0.1003 0.1567 0.056 Uiso 0.50 1 calc PR R 2
H18C H -0.1462 0.0761 0.2188 0.056 Uiso 0.50 1 calc PR R 2
C119 C -0.1681(5) -0.0172(4) 0.1474(4) 0.0468(18) Uani 1 1 d DU . .
C120 C -0.1822(6) -0.0738(4) 0.1923(4) 0.061(2) Uani 1 1 d U R .
H12D H -0.2398 -0.1092 0.1800 0.092 Uiso 1 1 calc R . .
H12E H -0.1761 -0.0512 0.2359 0.092 Uiso 1 1 calc R . .
H12F H -0.1399 -0.0975 0.1900 0.092 Uiso 1 1 calc R . .
Ni4 Ni 0.64997(4) 0.22836(3) 0.44783(3) 0.00920(13) Uani 1 1 d . . .
N13 N 0.7084(2) 0.2141(2) 0.37931(18) 0.0088(8) Uiso 1 1 d . . .
N14 N 0.6976(3) 0.16946(19) 0.49663(18) 0.0097(8) Uani 1 1 d . . .
N15 N 0.5893(3) 0.2415(2) 0.51552(19) 0.0115(8) Uani 1 1 d . . .
N16 N 0.6067(3) 0.2904(2) 0.40083(18) 0.0115(8) Uani 1 1 d . . .
C121 C 0.7260(3) 0.2547(2) 0.3298(2) 0.0096(9) Uani 1 1 d U . .
C122 C 0.7726(3) 0.2270(2) 0.2889(2) 0.0126(10) Uani 1 1 d U . .
H12G H 0.7928 0.2457 0.2520 0.015 Uiso 1 1 calc R . .
C123 C 0.7822(3) 0.1690(3) 0.3129(2) 0.0176(11) Uani 1 1 d U . .
H12H H 0.8095 0.1389 0.2955 0.021 Uiso 1 1 calc R . .
C124 C 0.7439(3) 0.1613(2) 0.3694(2) 0.0114(10) Uani 1 1 d U . .
C125 C 0.7544(3) 0.1150(2) 0.4127(2) 0.0092(9) Uani 1 1 d U . .
C126 C 0.7370(3) 0.1234(2) 0.4743(2) 0.0109(9) Uani 1 1 d U . .
C127 C 0.7680(3) 0.0928(2) 0.5260(2) 0.0125(10) Uani 1 1 d U . .
H12I H 0.7963 0.0590 0.5232 0.015 Uiso 1 1 calc R . .
C128 C 0.7493(3) 0.1209(3) 0.5799(2) 0.0138(10) Uani 1 1 d U . .
H12J H 0.7637 0.1119 0.6219 0.017 Uiso 1 1 calc R . .
C129 C 0.7032(3) 0.1673(2) 0.5609(2) 0.0136(10) Uani 1 1 d U . .
C130 C 0.6613(3) 0.1968(2) 0.6018(2) 0.0130(10) Uani 1 1 d U . .
C131 C 0.6031(3) 0.2278(2) 0.5775(2) 0.0138(10) Uani 1 1 d U . .
C132 C 0.5403(3) 0.2416(3) 0.6121(2) 0.0165(10) Uani 1 1 d U . .
H13D H 0.5359 0.2365 0.6555 0.020 Uiso 1 1 calc R . .
C133 C 0.4889(3) 0.2631(2) 0.5709(2) 0.0145(10) Uani 1 1 d U . .
H13E H 0.4405 0.2745 0.5795 0.017 Uiso 1 1 calc R . .
C134 C 0.5211(3) 0.2654(2) 0.5117(2) 0.0132(10) Uani 1 1 d U . .
C135 C 0.4929(3) 0.2963(2) 0.4618(2) 0.0097(9) Uani 1 1 d U . .
C136 C 0.5407(3) 0.3139(3) 0.4130(2) 0.0139(10) Uani 1 1 d U . .
C137 C 0.5307(3) 0.3634(3) 0.3709(2) 0.0170(11) Uani 1 1 d U . .
H13F H 0.4878 0.3847 0.3684 0.020 Uiso 1 1 calc R . .
C138 C 0.5944(3) 0.3743(3) 0.3349(2) 0.0135(10) Uani 1 1 d U . .
H13G H 0.6073 0.4074 0.3049 0.016 Uiso 1 1 calc R . .
C139 C 0.6385(3) 0.3256(2) 0.3514(2) 0.0099(9) Uani 1 1 d U . .
C140 C 0.6974(3) 0.3113(2) 0.3173(2) 0.0098(9) Uani 1 1 d U . .
C141 C 0.7943(3) 0.0596(2) 0.3953(2) 0.0109(9) Uani 1 1 d U . .
H14C H 0.7781 0.0441 0.3490 0.013 Uiso 1 1 calc R . .
H14D H 0.7691 0.0174 0.4170 0.013 Uiso 1 1 calc R . .
C142 C 0.8919(3) 0.0835(2) 0.4118(2) 0.0132(10) Uani 1 1 d U . .
H14E H 0.9096 0.1056 0.4567 0.016 Uiso 1 1 calc R . .
H14F H 0.9180 0.1203 0.3849 0.016 Uiso 1 1 calc R . .
C143 C 0.9257(3) 0.0215(2) 0.4021(2) 0.0160(10) Uani 1 1 d U . .
H14G H 0.9011 -0.0143 0.4303 0.019 Uiso 1 1 calc R . .
H14H H 0.9056 -0.0019 0.3577 0.019 Uiso 1 1 calc R . .
C144 C 1.0230(3) 0.0437(3) 0.4155(3) 0.0189(11) Uani 1 1 d U . .
H14I H 1.0476 0.0765 0.3850 0.023 Uiso 1 1 calc R . .
H14J H 1.0437 0.0704 0.4587 0.023 Uiso 1 1 calc R . .
C145 C 1.0545(3) -0.0174(3) 0.4108(3) 0.0209(11) Uani 1 1 d U . .
H14K H 1.1171 0.0005 0.4198 0.031 Uiso 1 1 calc R . .
H14L H 1.0355 -0.0435 0.3678 0.031 Uiso 1 1 calc R . .
H14M H 1.0318 -0.0495 0.4416 0.031 Uiso 1 1 calc R . .
C146 C 0.6770(3) 0.1909(3) 0.6724(2) 0.0186(11) Uani 1 1 d U . .
H14N H 0.6757 0.1419 0.6778 0.022 Uiso 1 1 calc R . .
H14O H 0.6301 0.1988 0.6923 0.022 Uiso 1 1 calc R . .
C147 C 0.7627(4) 0.2446(3) 0.7069(3) 0.0212(11) Uani 1 1 d U . .
H14P H 0.7690 0.2369 0.7521 0.025 Uiso 1 1 calc R . .
H14Q H 0.8094 0.2345 0.6885 0.025 Uiso 1 1 calc R . .
C148 C 0.7734(4) 0.3232(3) 0.7035(2) 0.0199(11) Uani 1 1 d U . .
H14R H 0.7777 0.3335 0.6593 0.024 Uiso 1 1 calc R . .
H14S H 0.7223 0.3319 0.7153 0.024 Uiso 1 1 calc R . .
C149 C 0.8523(3) 0.3733(3) 0.7474(3) 0.0201(11) Uani 1 1 d U . .
H14T H 0.9020 0.3594 0.7402 0.024 Uiso 1 1 calc R . .
H14U H 0.8440 0.3682 0.7920 0.024 Uiso 1 1 calc R . .
C150 C 0.8716(4) 0.4520(3) 0.7370(3) 0.0266(12) Uani 1 1 d U . .
H15D H 0.9229 0.4820 0.7663 0.040 Uiso 1 1 calc R . .
H15E H 0.8232 0.4665 0.7450 0.040 Uiso 1 1 calc R . .
H15F H 0.8812 0.4576 0.6931 0.040 Uiso 1 1 calc R . .
C151 C 0.4168(3) 0.3202(2) 0.4639(2) 0.0102(9) Uani 1 1 d U . .
H15G H 0.3753 0.2866 0.4860 0.012 Uiso 1 1 calc R . .
H15H H 0.3887 0.3175 0.4198 0.012 Uiso 1 1 calc R . .
C152 C 0.4394(3) 0.3966(2) 0.4977(2) 0.0114(9) Uani 1 1 d U . .
H15I H 0.4695 0.4000 0.5412 0.014 Uiso 1 1 calc R . .
H15J H 0.4788 0.4306 0.4746 0.014 Uiso 1 1 calc R . .
C153 C 0.3612(3) 0.4181(2) 0.5016(2) 0.0102(9) Uani 1 1 d U . .
H15K H 0.3247 0.4047 0.4594 0.012 Uiso 1 1 calc R . .
H15L H 0.3802 0.4707 0.5115 0.012 Uiso 1 1 calc R . .
C154 C 0.3067(3) 0.3839(2) 0.5517(2) 0.0095(9) Uani 1 1 d U . .
H15M H 0.2855 0.3313 0.5411 0.011 Uiso 1 1 calc R . .
H15N H 0.3432 0.3960 0.5939 0.011 Uiso 1 1 calc R . .
C155 C 0.2316(3) 0.4087(2) 0.5553(2) 0.0125(10) Uani 1 1 d U . .
H15O H 0.1989 0.3852 0.5872 0.019 Uiso 1 1 calc R . .
H15P H 0.1949 0.3964 0.5138 0.019 Uiso 1 1 calc R . .
H15Q H 0.2523 0.4606 0.5672 0.019 Uiso 1 1 calc R . .
C156 C 0.7299(3) 0.3546(2) 0.2646(2) 0.0115(9) Uani 1 1 d U . .
H15R H 0.7285 0.3215 0.2272 0.014 Uiso 1 1 calc R . .
H15S H 0.6911 0.3808 0.2520 0.014 Uiso 1 1 calc R . .
C157 C 0.8198(3) 0.4075(2) 0.2839(2) 0.0084(9) Uani 1 1 d U . .
H15T H 0.8371 0.4339 0.2476 0.010 Uiso 1 1 calc R . .
H15U H 0.8592 0.3811 0.2937 0.010 Uiso 1 1 calc R . .
C158 C 0.8283(3) 0.4616(2) 0.3423(2) 0.0125(10) Uani 1 1 d U . .
H15V H 0.7840 0.4837 0.3336 0.015 Uiso 1 1 calc R . .
H15W H 0.8156 0.4349 0.3790 0.015 Uiso 1 1 calc R . .
C159 C 0.9129(3) 0.5203(3) 0.3611(2) 0.0193(11) Uani 1 1 d U . .
H15X H 0.9584 0.4990 0.3650 0.023 Uiso 1 1 calc R . .
H15Z H 0.9142 0.5452 0.4033 0.023 Uiso 1 1 calc R . .
C160 C 0.9317(4) 0.5744(3) 0.3145(3) 0.0266(13) Uani 1 1 d U . .
H16D H 0.9883 0.6106 0.3289 0.040 Uiso 1 1 calc R . .
H16A H 0.8885 0.5975 0.3118 0.040 Uiso 1 1 calc R . .
H16B H 0.9305 0.5502 0.2725 0.040 Uiso 1 1 calc R . .
loop_
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_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2021-10-23T20:15:00+03:00
'Updated bibliographic information.'
