#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:51:15 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178757 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/11/4101102.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_4101102
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2006
_chemical_formula_moiety         'C120 H138 N8 Ni2 O8, 2(C6 H12)'
_chemical_formula_sum            'C132 H162 N8 Ni2 O8'
_chemical_formula_weight         2106.12
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.158(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2420(10)
_cell_length_b                   12.5285(8)
_cell_length_c                   60.386(6)
_cell_measurement_temperature    130(1)
_cell_volume                     11464.6(16)
_diffrn_ambient_temperature      130(1)
_exptl_crystal_density_diffrn    1.220
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4101102
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.32243(6) 0.56367(7) 0.351626(16) 0.0605(3) Uani 1 1 d . . .
N1 N 0.4191(4) 0.6364(4) 0.36834(10) 0.0621(15) Uani 1 1 d . . .
C1 C 0.3590(5) 0.8163(5) 0.36634(12) 0.0629(19) Uani 1 1 d . . .
H1 H 0.3729 0.8886 0.3672 0.076 Uiso 1 1 calc R . .
Ni2 Ni 0.44738(6) 0.50404(7) 0.292816(16) 0.0606(3) Uani 1 1 d . . .
N2 N 0.2472(4) 0.6852(4) 0.35359(10) 0.0621(15) Uani 1 1 d . . .
C2 C 0.1037(5) 0.6059(5) 0.34282(12) 0.0646(19) Uani 1 1 d . . .
H2 H 0.0430 0.6134 0.3428 0.077 Uiso 1 1 calc R . .
N3 N 0.2244(4) 0.4879(4) 0.33594(10) 0.0626(15) Uani 1 1 d . . .
C3 C 0.3052(5) 0.3430(5) 0.32122(13) 0.0663(19) Uani 1 1 d . . .
H3 H 0.3040 0.2896 0.3105 0.080 Uiso 1 1 calc R . .
N4 N 0.3981(4) 0.4443(4) 0.34914(10) 0.0644(15) Uani 1 1 d . . .
C4 C 0.5169(5) 0.4852(5) 0.37849(13) 0.0632(18) Uani 1 1 d . . .
C10 C 0.4931(5) 0.5925(5) 0.38026(13) 0.067(2) Uani 1 1 d . . .
C11 C 0.5451(5) 0.6772(6) 0.39278(13) 0.071(2) Uani 1 1 d . . .
C12 C 0.5033(5) 0.7701(5) 0.38689(14) 0.069(2) Uani 1 1 d . . .
C13 C 0.4246(5) 0.7445(5) 0.37262(13) 0.0625(18) Uani 1 1 d . . .
C14 C 0.5285(5) 0.8814(5) 0.39471(14) 0.075(2) Uani 1 1 d . . .
H14A H 0.5088 0.9315 0.3830 0.090 Uiso 1 1 calc R . .
H14B H 0.5923 0.8859 0.3972 0.090 Uiso 1 1 calc R . .
C15 C 0.6251(5) 0.6688(6) 0.40892(15) 0.079(2) Uani 1 1 d . . .
H15A H 0.6575 0.7355 0.4090 0.094 Uiso 1 1 calc R . .
H15B H 0.6629 0.6130 0.4041 0.094 Uiso 1 1 calc R . .
C16 C 0.4897(6) 0.9146(6) 0.41611(15) 0.089(3) Uani 1 1 d . . .
H16A H 0.5101 0.9849 0.4204 0.133 Uiso 1 1 calc R . .
H16B H 0.5084 0.8650 0.4278 0.133 Uiso 1 1 calc R . .
H16C H 0.4265 0.9145 0.4135 0.133 Uiso 1 1 calc R . .
C17 C 0.6043(6) 0.6438(7) 0.43268(16) 0.099(3) Uani 1 1 d . . .
H17A H 0.6570 0.6510 0.4428 0.149 Uiso 1 1 calc R . .
H17B H 0.5825 0.5721 0.4333 0.149 Uiso 1 1 calc R . .
H17C H 0.5604 0.6927 0.4368 0.149 Uiso 1 1 calc R . .
C20 C 0.2731(5) 0.7877(5) 0.35882(13) 0.0646(19) Uani 1 1 d . . .
C21 C 0.1982(5) 0.8590(5) 0.35880(12) 0.0636(19) Uani 1 1 d . . .
C22 C 0.1254(5) 0.7961(6) 0.35490(13) 0.0661(19) Uani 1 1 d . . .
C23 C 0.1556(5) 0.6892(5) 0.35065(12) 0.0625(18) Uani 1 1 d . . .
C24 C 0.0303(5) 0.8304(6) 0.35427(14) 0.073(2) Uani 1 1 d . . .
H24A H 0.0262 0.8878 0.3649 0.088 Uiso 1 1 calc R . .
H24B H -0.0043 0.7709 0.3588 0.088 Uiso 1 1 calc R . .
C25 C 0.2024(5) 0.9742(5) 0.36563(14) 0.072(2) Uani 1 1 d . . .
H25A H 0.1495 1.0102 0.3591 0.086 Uiso 1 1 calc R . .
H25B H 0.2526 1.0076 0.3598 0.086 Uiso 1 1 calc R . .
C26 C -0.0090(6) 0.8682(7) 0.33119(15) 0.086(2) Uani 1 1 d . . .
H26A H -0.0696 0.8878 0.3317 0.129 Uiso 1 1 calc R . .
H26B H -0.0054 0.8116 0.3206 0.129 Uiso 1 1 calc R . .
H26C H 0.0235 0.9289 0.3268 0.129 Uiso 1 1 calc R . .
C27 C 0.2108(6) 0.9877(6) 0.39057(14) 0.079(2) Uani 1 1 d . . .
H27A H 0.2033 1.0615 0.3941 0.118 Uiso 1 1 calc R . .
H27B H 0.2681 0.9640 0.3968 0.118 Uiso 1 1 calc R . .
H27C H 0.1662 0.9460 0.3966 0.118 Uiso 1 1 calc R . .
C30 C 0.1347(5) 0.5113(5) 0.33495(13) 0.0646(19) Uani 1 1 d . . .
C31 C 0.0819(5) 0.4320(6) 0.32212(13) 0.0675(19) Uani 1 1 d . . .
C32 C 0.1401(5) 0.3616(6) 0.31477(13) 0.0667(19) Uani 1 1 d . . .
C33 C 0.2283(5) 0.3957(6) 0.32348(12) 0.0641(19) Uani 1 1 d . . .
C34 C 0.1199(6) 0.2614(6) 0.30110(14) 0.077(2) Uani 1 1 d . . .
H34A H 0.1657 0.2504 0.2914 0.092 Uiso 1 1 calc R . .
H34B H 0.0644 0.2705 0.2918 0.092 Uiso 1 1 calc R . .
C35 C -0.0161(5) 0.4305(6) 0.31818(14) 0.076(2) Uani 1 1 d . . .
H35A H -0.0397 0.4587 0.3313 0.091 Uiso 1 1 calc R . .
H35B H -0.0355 0.3569 0.3164 0.091 Uiso 1 1 calc R . .
C36 C 0.1141(7) 0.1631(6) 0.31589(17) 0.098(3) Uani 1 1 d . . .
H36A H 0.0991 0.1018 0.3067 0.147 Uiso 1 1 calc R . .
H36B H 0.0696 0.1743 0.3257 0.147 Uiso 1 1 calc R . .
H36C H 0.1701 0.1516 0.3245 0.147 Uiso 1 1 calc R . .
C37 C -0.0547(5) 0.4937(7) 0.29799(16) 0.092(3) Uani 1 1 d . . .
H37A H -0.1176 0.4852 0.2961 0.138 Uiso 1 1 calc R . .
H37B H -0.0304 0.4681 0.2850 0.138 Uiso 1 1 calc R . .
H37C H -0.0404 0.5679 0.3001 0.138 Uiso 1 1 calc R . .
C40 C 0.3837(5) 0.3630(5) 0.33358(12) 0.0618(18) Uani 1 1 d . . .
C41 C 0.4574(5) 0.2883(5) 0.33556(13) 0.0633(19) Uani 1 1 d . . .
C42 C 0.5117(5) 0.3168(5) 0.35368(13) 0.0666(19) Uani 1 1 d . . .
C43 C 0.4771(5) 0.4186(5) 0.36171(13) 0.0634(18) Uani 1 1 d . . .
C44 C 0.5910(5) 0.2539(6) 0.36319(14) 0.076(2) Uani 1 1 d . . .
H44A H 0.6363 0.3028 0.3695 0.091 Uiso 1 1 calc R . .
H44B H 0.6146 0.2148 0.3513 0.091 Uiso 1 1 calc R . .
C45 C 0.4645(5) 0.1954(5) 0.32005(14) 0.071(2) Uani 1 1 d . . .
H45A H 0.5264 0.1815 0.3188 0.085 Uiso 1 1 calc R . .
H45B H 0.4368 0.2146 0.3054 0.085 Uiso 1 1 calc R . .
C46 C 0.5690(6) 0.1751(6) 0.38120(17) 0.101(3) Uani 1 1 d . . .
H46A H 0.6171 0.1260 0.3844 0.151 Uiso 1 1 calc R . .
H46B H 0.5165 0.1363 0.3760 0.151 Uiso 1 1 calc R . .
H46C H 0.5596 0.2136 0.3945 0.151 Uiso 1 1 calc R . .
C47 C 0.4215(6) 0.0929(5) 0.32763(14) 0.078(2) Uani 1 1 d . . .
H47A H 0.4281 0.0371 0.3171 0.117 Uiso 1 1 calc R . .
H47B H 0.3599 0.1055 0.3286 0.117 Uiso 1 1 calc R . .
H47C H 0.4496 0.0721 0.3420 0.117 Uiso 1 1 calc R . .
C56 C 0.8067(5) 0.1089(5) 0.44801(13) 0.070(2) Uani 1 1 d . . .
H56A H 0.7541 0.0745 0.4523 0.084 Uiso 1 1 calc R . .
H56B H 0.8541 0.0976 0.4598 0.084 Uiso 1 1 calc R . .
C60 C 0.8315(5) 0.0596(6) 0.42638(13) 0.0649(19) Uani 1 1 d . . .
C61 C 0.7758(5) -0.0138(6) 0.41443(15) 0.071(2) Uani 1 1 d . . .
H61 H 0.7286 -0.0428 0.4209 0.086 Uiso 1 1 calc R . .
C62 C 0.7903(5) -0.0439(6) 0.39305(15) 0.074(2) Uani 1 1 d . . .
H62 H 0.7530 -0.0936 0.3855 0.089 Uiso 1 1 calc R . .
C63 C 0.8598(5) -0.0008(6) 0.38277(14) 0.076(2) Uani 1 1 d . . .
H63 H 0.8682 -0.0208 0.3683 0.091 Uiso 1 1 calc R . .
C64 C 0.9167(5) 0.0719(6) 0.39416(14) 0.069(2) Uani 1 1 d . . .
O65 O 0.9602(3) 0.1715(4) 0.42760(9) 0.0712(14) Uani 1 1 d . . .
C65 C 0.9047(5) 0.0972(5) 0.41667(15) 0.071(2) Uani 1 1 d . . .
C67 C 0.9885(5) 0.1301(5) 0.38285(13) 0.069(2) Uani 1 1 d . . .
H67A H 1.0448 0.1224 0.3918 0.082 Uiso 1 1 calc R . .
H67B H 0.9935 0.0984 0.3684 0.082 Uiso 1 1 calc R . .
C70 C 0.9658(5) 0.2477(6) 0.38006(13) 0.070(2) Uani 1 1 d . . .
C71 C 0.8827(5) 0.2763(5) 0.36894(13) 0.0665(19) Uani 1 1 d . . .
H71 H 0.8433 0.2235 0.3635 0.080 Uiso 1 1 calc R . .
C72 C 0.8593(5) 0.3851(6) 0.36613(13) 0.069(2) Uani 1 1 d . . .
C73 C 0.9155(5) 0.4616(6) 0.37640(13) 0.071(2) Uani 1 1 d . . .
H73 H 0.8977 0.5326 0.3759 0.085 Uiso 1 1 calc R . .
C74 C 0.9975(5) 0.4362(6) 0.38743(13) 0.0688(19) Uani 1 1 d . . .
O75 O 1.1047(4) 0.3009(4) 0.39919(10) 0.0813(15) Uani 1 1 d . . .
C75 C 1.0213(5) 0.3276(6) 0.38881(13) 0.071(2) Uani 1 1 d . . .
C76 C 1.1725(5) 0.3004(7) 0.38445(18) 0.096(3) Uani 1 1 d . . .
H76A H 1.1716 0.3665 0.3761 0.116 Uiso 1 1 calc R . .
H76B H 1.1640 0.2414 0.3741 0.116 Uiso 1 1 calc R . .
C77 C 1.2583(6) 0.2888(8) 0.3989(3) 0.139(5) Uani 1 1 d . . .
H77A H 1.2621 0.3473 0.4095 0.167 Uiso 1 1 calc R . .
H77B H 1.2549 0.2235 0.4074 0.167 Uiso 1 1 calc R . .
C78 C 1.0543(6) 0.5227(6) 0.39902(14) 0.077(2) Uani 1 1 d . . .
H78A H 1.1080 0.4912 0.4063 0.093 Uiso 1 1 calc R . .
H78B H 1.0706 0.5735 0.3881 0.093 Uiso 1 1 calc R . .
C80 C 1.0067(5) 0.5799(6) 0.41603(14) 0.072(2) Uani 1 1 d . . .
C81 C 0.9753(6) 0.6831(6) 0.41249(16) 0.086(3) Uani 1 1 d . . .
H81 H 0.9921 0.7224 0.4006 0.103 Uiso 1 1 calc R . .
C82 C 0.9182(7) 0.7291(7) 0.42678(17) 0.093(3) Uani 1 1 d . . .
H82 H 0.8974 0.7983 0.4241 0.111 Uiso 1 1 calc R . .
C83 C 0.8929(6) 0.6725(6) 0.44459(16) 0.082(2) Uani 1 1 d . . .
H83 H 0.8553 0.7037 0.4539 0.099 Uiso 1 1 calc R . .
C84 C 0.9237(5) 0.5672(6) 0.44886(14) 0.075(2) Uani 1 1 d . . .
O85 O 1.0163(3) 0.4249(4) 0.43967(9) 0.0732(14) Uani 1 1 d . . .
C85 C 0.9848(5) 0.5272(5) 0.43496(15) 0.071(2) Uani 1 1 d . . .
C89 C 0.8860(5) 0.4984(6) 0.46582(13) 0.072(2) Uani 1 1 d . . .
H89A H 0.8517 0.5417 0.4751 0.086 Uiso 1 1 calc R . .
H89B H 0.9334 0.4647 0.4754 0.086 Uiso 1 1 calc R . .
C90 C 0.8273(5) 0.4133(6) 0.45378(13) 0.070(2) Uani 1 1 d . . .
C91 C 0.7642(5) 0.4448(6) 0.43660(13) 0.070(2) Uani 1 1 d . . .
H91 H 0.7561 0.5172 0.4337 0.084 Uiso 1 1 calc R . .
C92 C 0.7125(5) 0.3706(6) 0.42357(13) 0.070(2) Uani 1 1 d . . .
C93 C 0.7270(5) 0.2622(6) 0.42776(13) 0.069(2) Uani 1 1 d . . .
H93 H 0.6944 0.2119 0.4190 0.083 Uiso 1 1 calc R . .
C94 C 0.7899(5) 0.2279(5) 0.44492(13) 0.067(2) Uani 1 1 d . . .
O95 O 0.8989(3) 0.2716(4) 0.47567(9) 0.0726(14) Uani 1 1 d . . .
C95 C 0.8374(5) 0.3046(6) 0.45816(13) 0.070(2) Uani 1 1 d . . .
C96 C 0.8659(6) 0.2720(6) 0.49701(14) 0.078(2) Uani 1 1 d . . .
H96A H 0.8203 0.2183 0.4974 0.093 Uiso 1 1 calc R . .
H96B H 0.8403 0.3411 0.4997 0.093 Uiso 1 1 calc R . .
C97 C 0.9406(6) 0.2490(7) 0.51460(14) 0.080(2) Uani 1 1 d . . .
H97A H 0.9200 0.2575 0.5291 0.096 Uiso 1 1 calc R . .
H97B H 0.9871 0.3008 0.5134 0.096 Uiso 1 1 calc R . .
C98 C 0.9785(6) 0.1378(6) 0.51295(16) 0.095(3) Uani 1 1 d . . .
H98A H 1.0227 0.1259 0.5253 0.142 Uiso 1 1 calc R . .
H98B H 1.0046 0.1311 0.4992 0.142 Uiso 1 1 calc R . .
H98C H 0.9322 0.0861 0.5133 0.142 Uiso 1 1 calc R . .
C101 C 1.0170(5) 0.1317(6) 0.44613(14) 0.075(2) Uani 1 1 d . . .
H10A H 0.9889 0.0718 0.4527 0.090 Uiso 1 1 calc R . .
H10B H 1.0270 0.1871 0.4573 0.090 Uiso 1 1 calc R . .
C102 C 1.1047(5) 0.0962(6) 0.43892(14) 0.075(2) Uani 1 1 d . . .
H10C H 1.0961 0.0360 0.4288 0.090 Uiso 1 1 calc R . .
H10D H 1.1313 0.1540 0.4313 0.090 Uiso 1 1 calc R . .
O103 O 1.1603(3) 0.0666(4) 0.45826(9) 0.0783(15) Uani 1 1 d . . .
C104 C 1.2474(5) 0.0480(7) 0.45313(14) 0.082(2) Uani 1 1 d . . .
H10E H 1.2718 0.1131 0.4476 0.099 Uiso 1 1 calc R . .
H10F H 1.2471 -0.0061 0.4416 0.099 Uiso 1 1 calc R . .
C105 C 1.3031(5) 0.0109(7) 0.47397(15) 0.082(2) Uani 1 1 d . . .
H10G H 1.2748 -0.0502 0.4801 0.099 Uiso 1 1 calc R . .
H10H H 1.3601 -0.0123 0.4700 0.099 Uiso 1 1 calc R . .
O106 O 1.3165(4) 0.0911(4) 0.49067(10) 0.0829(15) Uani 1 1 d . . .
C107 C 1.2542(7) 0.0854(7) 0.50654(16) 0.094(3) Uani 1 1 d . . .
H10I H 1.2538 0.0142 0.5128 0.113 Uiso 1 1 calc R . .
H10J H 1.1955 0.1014 0.4995 0.113 Uiso 1 1 calc R . .
C108 C 1.2811(8) 0.1663(7) 0.52467(16) 0.106(3) Uani 1 1 d . . .
H10K H 1.2538 0.1465 0.5379 0.127 Uiso 1 1 calc R . .
H10L H 1.3445 0.1623 0.5284 0.127 Uiso 1 1 calc R . .
O109 O 1.2578(4) 0.2747(5) 0.51909(11) 0.0934(17) Uani 1 1 d . . .
C110 C 1.3119(6) 0.3250(7) 0.50438(15) 0.087(2) Uani 1 1 d . . .
H11A H 1.3620 0.2796 0.5024 0.104 Uiso 1 1 calc R . .
H11B H 1.3342 0.3919 0.5108 0.104 Uiso 1 1 calc R . .
C111 C 1.2593(6) 0.3463(7) 0.48183(15) 0.089(2) Uani 1 1 d . . .
H11C H 1.2993 0.3610 0.4707 0.106 Uiso 1 1 calc R . .
H11D H 1.2246 0.2838 0.4771 0.106 Uiso 1 1 calc R . .
O112 O 1.2038(4) 0.4334(5) 0.48372(10) 0.0889(17) Uani 1 1 d . . .
C113 C 1.1139(6) 0.4231(7) 0.47359(16) 0.090(3) Uani 1 1 d . . .
H11E H 1.0795 0.4824 0.4783 0.108 Uiso 1 1 calc R . .
H11F H 1.0889 0.3578 0.4789 0.108 Uiso 1 1 calc R . .
C114 C 1.1070(6) 0.4208(7) 0.44889(16) 0.092(3) Uani 1 1 d . . .
H11G H 1.1385 0.4812 0.4436 0.110 Uiso 1 1 calc R . .
H11H H 1.1340 0.3560 0.4440 0.110 Uiso 1 1 calc R . .
C201 C 0.4350(5) 0.7530(6) 0.31127(13) 0.0670(19) Uani 1 1 d . . .
H20 H 0.4357 0.8260 0.3140 0.080 Uiso 1 1 calc R . .
N201 N 0.5249(4) 0.5908(4) 0.31267(10) 0.0588(14) Uani 1 1 d . . .
N202 N 0.3521(4) 0.6048(4) 0.29369(10) 0.0624(15) Uani 1 1 d . . .
C202 C 0.2294(5) 0.5032(5) 0.27502(12) 0.0630(18) Uani 1 1 d . . .
H20B H 0.1684 0.4959 0.2725 0.076 Uiso 1 1 calc R . .
C203 C 0.4825(5) 0.3030(5) 0.25850(13) 0.0628(18) Uani 1 1 d . . .
H20C H 0.4959 0.2568 0.2473 0.075 Uiso 1 1 calc R . .
N203 N 0.3718(4) 0.4172(4) 0.27249(10) 0.0629(15) Uani 1 1 d . . .
C204 C 0.6471(5) 0.4669(5) 0.32270(13) 0.0614(18) Uani 1 1 d . . .
N204 N 0.5457(4) 0.4076(4) 0.29101(10) 0.0640(15) Uani 1 1 d . . .
C210 C 0.6035(5) 0.5637(5) 0.32515(12) 0.0619(18) Uani 1 1 d . . .
C211 C 0.6374(5) 0.6554(5) 0.33850(13) 0.0662(19) Uani 1 1 d . . .
C212 C 0.5825(5) 0.7379(5) 0.33296(13) 0.0635(19) Uani 1 1 d . . .
C213 C 0.5109(5) 0.6975(5) 0.31779(12) 0.0627(19) Uani 1 1 d . . .
C214 C 0.5912(5) 0.8531(5) 0.34040(14) 0.075(2) Uani 1 1 d . . .
H21A H 0.6298 0.8568 0.3542 0.090 Uiso 1 1 calc R . .
H21B H 0.5337 0.8797 0.3433 0.090 Uiso 1 1 calc R . .
C215 C 0.7202(5) 0.6651(6) 0.35432(14) 0.080(2) Uani 1 1 d . . .
H21C H 0.7287 0.6000 0.3630 0.096 Uiso 1 1 calc R . .
H21D H 0.7136 0.7234 0.3646 0.096 Uiso 1 1 calc R . .
C216 C 0.6282(6) 0.9242(6) 0.32299(17) 0.096(3) Uani 1 1 d . . .
H21E H 0.6307 0.9968 0.3281 0.143 Uiso 1 1 calc R . .
H21F H 0.5906 0.9199 0.3092 0.143 Uiso 1 1 calc R . .
H21G H 0.6865 0.9006 0.3207 0.143 Uiso 1 1 calc R . .
C217 C 0.8023(6) 0.6853(7) 0.3421(2) 0.117(4) Uani 1 1 d . . .
H21H H 0.8517 0.7018 0.3528 0.176 Uiso 1 1 calc R . .
H21I H 0.7912 0.7442 0.3320 0.176 Uiso 1 1 calc R . .
H21J H 0.8151 0.6226 0.3339 0.176 Uiso 1 1 calc R . .
C220 C 0.3583(4) 0.7101(5) 0.30107(12) 0.0597(18) Uani 1 1 d . . .
C221 C 0.2727(5) 0.7616(6) 0.29799(12) 0.0640(19) Uani 1 1 d . . .
C222 C 0.2143(5) 0.6885(6) 0.28929(12) 0.0667(19) Uani 1 1 d . . .
C223 C 0.2634(5) 0.5919(5) 0.28640(12) 0.0615(18) Uani 1 1 d . . .
C224 C 0.1162(5) 0.7018(6) 0.28274(14) 0.076(2) Uani 1 1 d . . .
H22A H 0.0937 0.7571 0.2918 0.091 Uiso 1 1 calc R . .
H22B H 0.0863 0.6356 0.2856 0.091 Uiso 1 1 calc R . .
C225 C 0.2582(5) 0.8783(5) 0.30271(14) 0.072(2) Uani 1 1 d . . .
H22C H 0.2959 0.8987 0.3160 0.087 Uiso 1 1 calc R . .
H22D H 0.1975 0.8888 0.3056 0.087 Uiso 1 1 calc R . .
C226 C 0.0957(6) 0.7315(8) 0.25808(15) 0.094(3) Uani 1 1 d . . .
H22E H 0.0332 0.7407 0.2546 0.141 Uiso 1 1 calc R . .
H22F H 0.1158 0.6756 0.2490 0.141 Uiso 1 1 calc R . .
H22G H 0.1254 0.7969 0.2552 0.141 Uiso 1 1 calc R . .
C227 C 0.2779(6) 0.9507(6) 0.28351(14) 0.087(3) Uani 1 1 d . . .
H22H H 0.2620 1.0228 0.2867 0.130 Uiso 1 1 calc R . .
H22I H 0.2442 0.9273 0.2700 0.130 Uiso 1 1 calc R . .
H22J H 0.3396 0.9474 0.2817 0.130 Uiso 1 1 calc R . .
C230 C 0.2821(5) 0.4242(6) 0.26719(13) 0.0660(19) Uani 1 1 d . . .
C231 C 0.2490(5) 0.3476(6) 0.24998(13) 0.0660(19) Uani 1 1 d . . .
C232 C 0.3214(5) 0.2970(5) 0.24388(13) 0.0664(19) Uani 1 1 d . . .
C233 C 0.3971(5) 0.3381(5) 0.25805(12) 0.0614(18) Uani 1 1 d . . .
C234 C 0.3251(5) 0.2127(6) 0.22628(13) 0.072(2) Uani 1 1 d . . .
H23A H 0.3809 0.2181 0.2200 0.086 Uiso 1 1 calc R . .
H23B H 0.2782 0.2252 0.2144 0.086 Uiso 1 1 calc R . .
C235 C 0.1551(5) 0.3388(7) 0.24004(15) 0.080(2) Uani 1 1 d . . .
H23C H 0.1164 0.3475 0.2517 0.096 Uiso 1 1 calc R . .
H23D H 0.1450 0.2684 0.2336 0.096 Uiso 1 1 calc R . .
C236 C 0.3156(6) 0.0999(6) 0.23558(16) 0.091(3) Uani 1 1 d . . .
H23E H 0.3141 0.0490 0.2237 0.137 Uiso 1 1 calc R . .
H23F H 0.2619 0.0953 0.2425 0.137 Uiso 1 1 calc R . .
H23G H 0.3649 0.0848 0.2464 0.137 Uiso 1 1 calc R . .
C237 C 0.1326(5) 0.4241(8) 0.22186(15) 0.093(3) Uani 1 1 d . . .
H23H H 0.0721 0.4164 0.2158 0.140 Uiso 1 1 calc R . .
H23I H 0.1703 0.4149 0.2102 0.140 Uiso 1 1 calc R . .
H23J H 0.1415 0.4939 0.2283 0.140 Uiso 1 1 calc R . .
C240 C 0.5490(5) 0.3313(5) 0.27428(13) 0.0636(18) Uani 1 1 d . . .
C242 C 0.6330(5) 0.2780(5) 0.27721(13) 0.0634(19) Uani 1 1 d . . .
C243 C 0.6239(5) 0.3986(5) 0.30475(13) 0.0649(19) Uani 1 1 d . . .
C244 C 0.6562(5) 0.1838(5) 0.26340(13) 0.0664(19) Uani 1 1 d . . .
H24C H 0.7196 0.1738 0.2651 0.080 Uiso 1 1 calc R . .
H24D H 0.6374 0.1977 0.2478 0.080 Uiso 1 1 calc R . .
C246 C 0.6116(6) 0.0825(5) 0.27059(14) 0.081(2) Uani 1 1 d . . .
H24E H 0.6406 0.0212 0.2652 0.121 Uiso 1 1 calc R . .
H24F H 0.5507 0.0825 0.2645 0.121 Uiso 1 1 calc R . .
H24G H 0.6154 0.0799 0.2866 0.121 Uiso 1 1 calc R . .
C300 C 0.3162(13) 0.7260(11) 0.4560(2) 0.176(7) Uani 1 1 d . . .
H30A H 0.3557 0.7858 0.4546 0.211 Uiso 1 1 calc R . .
H30B H 0.2971 0.7278 0.4709 0.211 Uiso 1 1 calc R . .
C301 C 0.2307(10) 0.7357(11) 0.4374(3) 0.167(6) Uani 1 1 d . . .
H30C H 0.1833 0.6948 0.4428 0.200 Uiso 1 1 calc R . .
H30J H 0.2122 0.8099 0.4370 0.200 Uiso 1 1 calc R . .
C302 C 0.2358(6) 0.7061(7) 0.41661(16) 0.081(2) Uani 1 1 d . . .
H30D H 0.2627 0.7635 0.4089 0.097 Uiso 1 1 calc R . .
H30L H 0.1765 0.6958 0.4093 0.097 Uiso 1 1 calc R . .
C303 C 0.2865(10) 0.6082(14) 0.4143(2) 0.162(6) Uani 1 1 d . . .
H30E H 0.2503 0.5472 0.4172 0.195 Uiso 1 1 calc R . .
H30F H 0.3009 0.6027 0.3990 0.195 Uiso 1 1 calc R . .
C304 C 0.3651(9) 0.6054(13) 0.4289(3) 0.156(5) Uani 1 1 d . . .
H30G H 0.4068 0.6541 0.4232 0.187 Uiso 1 1 calc R . .
H30K H 0.3897 0.5341 0.4283 0.187 Uiso 1 1 calc R . .
C305 C 0.3592(8) 0.6328(11) 0.4530(2) 0.122(4) Uani 1 1 d . . .
H30H H 0.3290 0.5754 0.4599 0.147 Uiso 1 1 calc R . .
H30I H 0.4184 0.6375 0.4606 0.147 Uiso 1 1 calc R . .
C310 C 0.5186(7) 0.6734(11) 0.5500(2) 0.126(4) Uani 1 1 d . . .
H31A H 0.4799 0.6665 0.5617 0.151 Uiso 1 1 calc R . .
H31B H 0.5744 0.6400 0.5552 0.151 Uiso 1 1 calc R . .
C311 C 0.5341(7) 0.7904(9) 0.5458(2) 0.113(3) Uani 1 1 d . . .
H31C H 0.5570 0.8248 0.5596 0.136 Uiso 1 1 calc R . .
H31D H 0.5776 0.7981 0.5353 0.136 Uiso 1 1 calc R . .
C312 C 0.4495(8) 0.8430(9) 0.5367(2) 0.126(4) Uani 1 1 d . . .
H31E H 0.4611 0.9172 0.5334 0.152 Uiso 1 1 calc R . .
H31F H 0.4084 0.8413 0.5479 0.152 Uiso 1 1 calc R . .
C313 C 0.4078(7) 0.7887(8) 0.51568(19) 0.108(3) Uani 1 1 d . . .
H31G H 0.4459 0.7966 0.5039 0.130 Uiso 1 1 calc R . .
H31H H 0.3516 0.8221 0.5108 0.130 Uiso 1 1 calc R . .
C314 C 0.3937(7) 0.6687(8) 0.52032(19) 0.108(3) Uani 1 1 d . . .
H31I H 0.3509 0.6613 0.5310 0.129 Uiso 1 1 calc R . .
H31J H 0.3699 0.6339 0.5066 0.129 Uiso 1 1 calc R . .
C315 C 0.4776(7) 0.6145(9) 0.5292(2) 0.117(4) Uani 1 1 d . . .
H31K H 0.5184 0.6144 0.5179 0.141 Uiso 1 1 calc R . .
H31L H 0.4655 0.5410 0.5329 0.141 Uiso 1 1 calc R . .
C642 C 0.6803(5) 0.3169(5) 0.29629(13) 0.0616(18) Uani 1 1 d . . .
C644 C 0.7727(5) 0.2827(6) 0.30398(14) 0.073(2) Uani 1 1 d . . .
H64A H 0.8013 0.3382 0.3134 0.087 Uiso 1 1 calc R . .
H64B H 0.8052 0.2748 0.2911 0.087 Uiso 1 1 calc R . .
C646 C 0.7771(6) 0.1781(6) 0.31694(15) 0.084(2) Uani 1 1 d . . .
H64C H 0.8371 0.1639 0.3227 0.126 Uiso 1 1 calc R . .
H64D H 0.7556 0.1210 0.3072 0.126 Uiso 1 1 calc R . .
H64E H 0.7413 0.1834 0.3290 0.126 Uiso 1 1 calc R . .
C721 C 0.7804(5) 0.4124(5) 0.35238(14) 0.068(2) Uani 1 1 d . . .
C722 C 0.7204(5) 0.4387(5) 0.33852(13) 0.067(2) Uani 1 1 d . . .
C79 C 1.3294(11) 0.286(2) 0.3904(3) 0.332(19) Uani 1 1 d . . .
H79C H 1.3174 0.2854 0.3744 0.498 Uiso 1 1 calc R . .
H79D H 1.3618 0.2236 0.3953 0.498 Uiso 1 1 calc R . .
H79E H 1.3636 0.3487 0.3949 0.498 Uiso 1 1 calc R . .
C921 C 0.6441(5) 0.4070(6) 0.40698(14) 0.069(2) Uani 1 1 d . . .
C922 C 0.5888(5) 0.4434(5) 0.39348(13) 0.0640(19) Uani 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N4 1.905(5) . ?
Ni1 N2 1.918(5) . ?
Ni1 N1 1.924(6) . ?
Ni1 N3 1.931(6) . ?
N1 C13 1.379(8) . ?
N1 C10 1.386(9) . ?
C1 C13 1.368(9) . ?
C1 C20 1.386(10) . ?
C1 H1 0.9300 . ?
Ni2 N201 1.926(5) . ?
Ni2 N203 1.928(6) . ?
Ni2 N202 1.930(5) . ?
Ni2 N204 1.937(6) . ?
N2 C20 1.370(8) . ?
N2 C23 1.389(9) . ?
C2 C23 1.363(10) . ?
C2 C30 1.379(10) . ?
C2 H2 0.9300 . ?
N3 C33 1.384(9) . ?
N3 C30 1.393(9) . ?
C3 C40 1.364(10) . ?
C3 C33 1.365(10) . ?
C3 H3 0.9300 . ?
N4 C40 1.387(9) . ?
N4 C43 1.390(9) . ?
C4 C10 1.399(9) . ?
C4 C43 1.400(10) . ?
C4 C922 1.443(10) . ?
C10 C11 1.482(10) . ?
C11 C12 1.356(10) . ?
C11 C15 1.481(10) . ?
C12 C13 1.436(10) . ?
C12 C14 1.509(9) . ?
C14 C16 1.535(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C17 1.535(12) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C20 C21 1.450(10) . ?
C21 C22 1.361(10) . ?
C21 C25 1.500(9) . ?
C22 C23 1.448(9) . ?
C22 C24 1.508(10) . ?
C24 C26 1.532(11) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C27 1.508(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C30 C31 1.450(10) . ?
C31 C32 1.359(10) . ?
C31 C35 1.486(10) . ?
C32 C33 1.453(10) . ?
C32 C34 1.516(10) . ?
C34 C36 1.529(11) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C37 1.519(11) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C40 C41 1.458(10) . ?
C41 C42 1.348(10) . ?
C41 C45 1.505(10) . ?
C42 C43 1.482(9) . ?
C42 C44 1.504(10) . ?
C44 C46 1.533(12) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C47 1.533(10) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C56 C94 1.521(9) . ?
C56 C60 1.528(11) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C60 C65 1.398(11) . ?
C60 C61 1.398(10) . ?
C61 C62 1.385(11) . ?
C61 H61 0.9300 . ?
C62 C63 1.394(11) . ?
C62 H62 0.9300 . ?
C63 C64 1.389(11) . ?
C63 H63 0.9300 . ?
C64 C65 1.426(11) . ?
C64 C67 1.534(10) . ?
O65 C65 1.377(8) . ?
O65 C101 1.429(9) . ?
C67 C70 1.519(9) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C70 C75 1.379(10) . ?
C70 C71 1.415(10) . ?
C71 C72 1.414(10) . ?
C71 H71 0.9300 . ?
C72 C73 1.388(10) . ?
C72 C721 1.427(11) . ?
C73 C74 1.389(10) . ?
C73 H73 0.9300 . ?
C74 C75 1.408(10) . ?
C74 C78 1.511(10) . ?
O75 C75 1.396(9) . ?
O75 C76 1.435(10) . ?
C76 C77 1.501(13) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 C79 1.25(2) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 C80 1.502(11) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C80 C81 1.388(10) . ?
C80 C85 1.391(11) . ?
C81 C82 1.413(13) . ?
C81 H81 0.9300 . ?
C82 C83 1.378(12) . ?
C82 H82 0.9300 . ?
C83 C84 1.415(11) . ?
C83 H83 0.9300 . ?
C84 C85 1.411(11) . ?
C84 C89 1.500(11) . ?
O85 C85 1.387(8) . ?
O85 C114 1.434(10) . ?
C89 C90 1.524(10) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C90 C95 1.392(10) . ?
C90 C91 1.394(10) . ?
C91 C92 1.404(10) . ?
C91 H91 0.9300 . ?
C92 C93 1.394(10) . ?
C92 C921 1.441(11) . ?
C93 C94 1.402(10) . ?
C93 H93 0.9300 . ?
C94 C95 1.401(10) . ?
O95 C95 1.399(9) . ?
O95 C96 1.433(9) . ?
C96 C97 1.500(11) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C97 C98 1.514(11) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C101 C102 1.517(11) . ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?
C102 O103 1.416(9) . ?
C102 H10C 0.9700 . ?
C102 H10D 0.9700 . ?
O103 C104 1.415(9) . ?
C104 C105 1.514(11) . ?
C104 H10E 0.9700 . ?
C104 H10F 0.9700 . ?
C105 O106 1.423(9) . ?
C105 H10G 0.9700 . ?
C105 H10H 0.9700 . ?
O106 C107 1.421(10) . ?
C107 C108 1.515(12) . ?
C107 H10I 0.9700 . ?
C107 H10J 0.9700 . ?
C108 O109 1.435(10) . ?
C108 H10K 0.9700 . ?
C108 H10L 0.9700 . ?
O109 C110 1.422(10) . ?
C110 C111 1.528(12) . ?
C110 H11A 0.9700 . ?
C110 H11B 0.9700 . ?
C111 O112 1.394(10) . ?
C111 H11C 0.9700 . ?
C111 H11D 0.9700 . ?
O112 C113 1.445(10) . ?
C113 C114 1.484(12) . ?
C113 H11E 0.9700 . ?
C113 H11F 0.9700 . ?
C114 H11G 0.9700 . ?
C114 H11H 0.9700 . ?
C201 C213 1.370(10) . ?
C201 C220 1.372(10) . ?
C201 H20 0.9300 . ?
N201 C210 1.387(8) . ?
N201 C213 1.393(8) . ?
N202 C223 1.384(9) . ?
N202 C220 1.393(8) . ?
C202 C223 1.379(9) . ?
C202 C230 1.389(10) . ?
C202 H20B 0.9300 . ?
C203 C240 1.362(10) . ?
C203 C233 1.371(10) . ?
C203 H20C 0.9300 . ?
N203 C230 1.373(9) . ?
N203 C233 1.401(9) . ?
C204 C243 1.397(10) . ?
C204 C210 1.398(9) . ?
C204 C722 1.434(11) . ?
N204 C243 1.382(9) . ?
N204 C240 1.396(9) . ?
C210 C211 1.466(10) . ?
C211 C212 1.349(10) . ?
C211 C215 1.504(10) . ?
C212 C213 1.440(10) . ?
C212 C214 1.513(9) . ?
C214 C216 1.532(11) . ?
C214 H21A 0.9700 . ?
C214 H21B 0.9700 . ?
C215 C217 1.538(13) . ?
C215 H21C 0.9700 . ?
C215 H21D 0.9700 . ?
C216 H21E 0.9600 . ?
C216 H21F 0.9600 . ?
C216 H21G 0.9600 . ?
C217 H21H 0.9600 . ?
C217 H21I 0.9600 . ?
C217 H21J 0.9600 . ?
C220 C221 1.449(9) . ?
C221 C222 1.344(10) . ?
C221 C225 1.511(9) . ?
C222 C223 1.444(9) . ?
C222 C224 1.514(10) . ?
C224 C226 1.534(11) . ?
C224 H22A 0.9700 . ?
C224 H22B 0.9700 . ?
C225 C227 1.526(11) . ?
C225 H22C 0.9700 . ?
C225 H22D 0.9700 . ?
C226 H22E 0.9600 . ?
C226 H22F 0.9600 . ?
C226 H22G 0.9600 . ?
C227 H22H 0.9600 . ?
C227 H22I 0.9600 . ?
C227 H22J 0.9600 . ?
C230 C231 1.464(10) . ?
C231 C232 1.357(10) . ?
C231 C235 1.495(10) . ?
C232 C233 1.456(10) . ?
C232 C234 1.504(10) . ?
C234 C236 1.533(10) . ?
C234 H23A 0.9700 . ?
C234 H23B 0.9700 . ?
C235 C237 1.543(12) . ?
C235 H23C 0.9700 . ?
C235 H23D 0.9700 . ?
C236 H23E 0.9600 . ?
C236 H23F 0.9600 . ?
C236 H23G 0.9600 . ?
C237 H23H 0.9600 . ?
C237 H23I 0.9600 . ?
C237 H23J 0.9600 . ?
C240 C242 1.438(10) . ?
C242 C642 1.381(10) . ?
C242 C244 1.509(9) . ?
C243 C642 1.463(9) . ?
C244 C246 1.524(10) . ?
C244 H24C 0.9700 . ?
C244 H24D 0.9700 . ?
C246 H24E 0.9600 . ?
C246 H24F 0.9600 . ?
C246 H24G 0.9600 . ?
C300 C305 1.361(15) . ?
C300 C301 1.63(2) . ?
C300 H30A 0.9700 . ?
C300 H30B 0.9700 . ?
C301 C302 1.317(18) . ?
C301 H30C 0.9700 . ?
C301 H30J 0.9700 . ?
C302 C303 1.464(17) . ?
C302 H30D 0.9700 . ?
C302 H30L 0.9700 . ?
C303 C304 1.412(17) . ?
C303 H30E 0.9700 . ?
C303 H30F 0.9700 . ?
C304 C305 1.509(16) . ?
C304 H30G 0.9700 . ?
C304 H30K 0.9700 . ?
C305 H30H 0.9700 . ?
C305 H30I 0.9700 . ?
C310 C311 1.511(15) . ?
C310 C315 1.531(16) . ?
C310 H31A 0.9700 . ?
C310 H31B 0.9700 . ?
C311 C312 1.499(14) . ?
C311 H31C 0.9700 . ?
C311 H31D 0.9700 . ?
C312 C313 1.517(14) . ?
C312 H31E 0.9700 . ?
C312 H31F 0.9700 . ?
C313 C314 1.549(13) . ?
C313 H31G 0.9700 . ?
C313 H31H 0.9700 . ?
C314 C315 1.495(13) . ?
C314 H31I 0.9700 . ?
C314 H31J 0.9700 . ?
C315 H31K 0.9700 . ?
C315 H31L 0.9700 . ?
C642 C644 1.498(10) . ?
C644 C646 1.524(10) . ?
C644 H64A 0.9700 . ?
C644 H64B 0.9700 . ?
C646 H64C 0.9600 . ?
C646 H64D 0.9600 . ?
C646 H64E 0.9600 . ?
C721 C722 1.217(10) . ?
C79 H79C 0.9600 . ?
C79 H79D 0.9600 . ?
C79 H79E 0.9600 . ?
C921 C922 1.197(10) . ?
