#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:57:29 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195129 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/22/7042200.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_7042200
loop_
_publ_author_name
'Yang, Lu'
'Zhao, Liang'
'Zhou, Zhen'
'He, Cheng'
'Sun, Hui'
'Duan, Chunying'
_publ_section_title
;
 A thiourea-functionalized metal-organic macrocycle for the catalysis of
 Michael additions and prominent size-selective effect.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4086
_journal_page_last               4092
_journal_paper_doi               10.1039/c6dt04299f
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C50 H52.5 B4 F16 N21 Ni2 O0.75 S4'
_chemical_formula_weight         1552.53
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-02-13 deposited with the CCDC.
2017-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   48.447(9)
_cell_length_b                   51.450(12)
_cell_length_c                   22.862(5)
_cell_measurement_reflns_used    4873
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      18.9275
_cell_measurement_theta_min      2.198
_cell_volume                     56986(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1509
_diffrn_reflns_av_unetI/netI     0.1618
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            73701
_diffrn_reflns_point_group_measured_fraction_full 0.847
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.543
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.8665
_exptl_absorpt_correction_T_min  0.8313
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             25264
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details
;
 Flack x determined using 2655 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.027(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1769
_refine_ls_number_reflns         21849
_refine_ls_number_restraints     1706
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1994
_refine_ls_R_factor_gt           0.0952
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1364P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2152
_refine_ls_wR_factor_ref         0.2550
_reflns_Friedel_coverage         0.698
_reflns_Friedel_fraction_full    0.715
_reflns_Friedel_fraction_max     0.737
_reflns_number_gt                10248
_reflns_number_total             21849
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04299f2.cif
_cod_data_source_block           Ni_PDT
_cod_depositor_comments
'Adding full bibliography for 7042200--7042201.cif.'
_cod_original_cell_volume        56986(20)
_cod_original_formula_sum        'C50 H52.50 B4 F16 N21 Ni2 O0.75 S4'
_cod_database_code               7042200
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.831
_shelx_estimated_absorpt_t_max   0.866
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.08777(4) -0.07358(4) 0.08277(9) 0.0521(5) Uani 1 1 d . U . . .
Ni2 Ni -0.00460(4) -0.10335(5) 0.38792(9) 0.0601(6) Uani 1 1 d . U . . .
Ni3 Ni 0.17387(4) -0.16695(4) 0.64502(9) 0.0520(5) Uani 1 1 d . U . . .
Ni4 Ni 0.12621(4) -0.25442(4) 0.34193(9) 0.0528(5) Uani 1 1 d . U . . .
S1 S 0.10014(9) -0.07923(9) 0.18485(18) 0.0599(11) Uani 1 1 d . U . . .
S2 S 0.03799(8) -0.08048(9) 0.36970(19) 0.0591(11) Uani 1 1 d . U . . .
S3 S 0.03995(9) -0.08176(8) 0.10096(19) 0.0590(11) Uani 1 1 d . U . . .
S4 S -0.00966(9) -0.11400(10) 0.28561(18) 0.0646(12) Uani 1 1 d . U . . .
S5 S 0.16090(8) -0.21106(8) 0.62420(18) 0.0554(10) Uani 1 1 d . U . . .
S6 S 0.11507(8) -0.26036(8) 0.44431(17) 0.0530(10) Uani 1 1 d . U . . .
S7 S 0.16602(10) -0.15198(9) 0.54586(19) 0.0658(12) Uani 1 1 d . U . . .
S8 S 0.15230(10) -0.21551(8) 0.3615(2) 0.0642(12) Uani 1 1 d . U . . .
C1 C 0.0696(3) -0.0664(4) -0.0463(8) 0.067(4) Uani 1 1 d . U . . .
H1 H 0.0718 -0.0843 -0.0504 0.081 Uiso 1 1 d R U . . .
C2 C 0.0594(4) -0.0520(4) -0.0950(9) 0.080(5) Uani 1 1 d . U . . .
H2 H 0.0548 -0.0600 -0.1302 0.096 Uiso 1 1 d R U . . .
C3 C 0.0569(4) -0.0264(5) -0.0871(9) 0.086(5) Uani 1 1 d . U . . .
H3 H 0.0500 -0.0163 -0.1175 0.103 Uiso 1 1 d R U . . .
C4 C 0.0642(4) -0.0146(4) -0.0357(9) 0.082(5) Uani 1 1 d . U . . .
H4 H 0.0625 0.0033 -0.0298 0.099 Uiso 1 1 d R U . . .
C5 C 0.0740(3) -0.0301(4) 0.0089(8) 0.066(4) Uani 1 1 d . U . . .
C6 C 0.0823(3) -0.0193(3) 0.0660(7) 0.062(4) Uani 1 1 d . U . . .
H6 H 0.0821 -0.0016 0.0743 0.074 Uiso 1 1 d R U . . .
C7 C 0.1038(3) -0.0472(3) 0.2001(7) 0.055(3) Uani 1 1 d . U . . .
C8 C 0.1177(4) -0.0516(4) 0.3044(8) 0.067(4) Uani 1 1 d . U . . .
C9 C 0.1394(4) -0.0442(4) 0.3371(9) 0.086(5) Uani 1 1 d . U . . .
H9 H 0.1509 -0.0310 0.3235 0.104 Uiso 1 1 d R U . . .
C10 C 0.1434(4) -0.0547(5) 0.3921(10) 0.095(6) Uani 1 1 d . U . . .
H10 H 0.1578 -0.0490 0.4156 0.114 Uiso 1 1 d R U . . .
C11 C 0.1264(4) -0.0734(4) 0.4109(9) 0.086(5) Uani 1 1 d . U . . .
H11 H 0.1303 -0.0814 0.4464 0.103 Uiso 1 1 d R U . . .
C12 C 0.1035(3) -0.0816(4) 0.3779(7) 0.067(4) Uani 1 1 d . U . . .
C13 C 0.0993(3) -0.0707(3) 0.3238(7) 0.063(4) Uani 1 1 d . U . . .
H13 H 0.0855 -0.0770 0.2994 0.075 Uiso 1 1 d R U . . .
C14 C 0.0587(3) -0.1042(3) 0.3943(6) 0.056(3) Uani 1 1 d . U . . .
C15 C 0.0115(4) -0.1533(4) 0.4295(8) 0.073(4) Uani 1 1 d . U . . .
H15 H 0.0225 -0.1674 0.4400 0.088 Uiso 1 1 d R U . . .
C16 C -0.0187(4) -0.1537(4) 0.4308(8) 0.075(4) Uani 1 1 d . U . . .
C17 C -0.0335(5) -0.1757(5) 0.4524(10) 0.100(6) Uani 1 1 d . U . . .
H17 H -0.0247 -0.1909 0.4642 0.120 Uiso 1 1 d R U . . .
C18 C -0.0616(5) -0.1742(5) 0.4565(10) 0.101(6) Uani 1 1 d . U . . .
H18 H -0.0723 -0.1874 0.4726 0.121 Uiso 1 1 d R U . . .
C19 C -0.0752(5) -0.1516(5) 0.4374(9) 0.092(5) Uani 1 1 d . U . . .
H19 H -0.0943 -0.1501 0.4358 0.111 Uiso 1 1 d R U . . .
C20 C -0.0588(4) -0.1323(4) 0.4177(7) 0.074(4) Uani 1 1 d . U . . .
H20 H -0.0675 -0.1168 0.4075 0.088 Uiso 1 1 d R U . . .
C21 C 0.1493(4) -0.0608(4) 0.0612(7) 0.070(4) Uani 1 1 d . U . . .
H21 H 0.1455 -0.0443 0.0756 0.084 Uiso 1 1 d R U . . .
C22 C 0.1770(4) -0.0675(5) 0.0448(9) 0.094(6) Uani 1 1 d . U . . .
H22 H 0.1916 -0.0558 0.0470 0.112 Uiso 1 1 d R U . . .
C23 C 0.1806(5) -0.0921(5) 0.0249(10) 0.094(6) Uani 1 1 d . U . . .
H23 H 0.1980 -0.0968 0.0112 0.113 Uiso 1 1 d R U . . .
C24 C 0.1600(4) -0.1100(5) 0.0203(9) 0.091(6) Uani 1 1 d . U . . .
H24 H 0.1639 -0.1268 0.0081 0.110 Uiso 1 1 d R U . . .
C25 C 0.1328(4) -0.1031(4) 0.0387(7) 0.067(4) Uani 1 1 d . U . . .
C26 C 0.1088(4) -0.1205(4) 0.0329(8) 0.076(4) Uani 1 1 d . U . . .
H26 H 0.1096 -0.1371 0.0169 0.091 Uiso 1 1 d R U . . .
C27 C 0.0398(4) -0.1125(3) 0.0749(6) 0.057(3) Uani 1 1 d . U . . .
C28 C -0.0091(4) -0.1211(4) 0.0948(7) 0.071(4) Uani 1 1 d . U . . .
C29 C -0.0141(3) -0.1082(4) 0.1474(6) 0.074(4) Uani 1 1 d . U . . .
H29 H 0.0008 -0.1024 0.1694 0.089 Uiso 1 1 d R U . . .
C30 C -0.0400(4) -0.1050(4) 0.1673(8) 0.082(5) Uani 1 1 d . U . . .
C31 C -0.0621(4) -0.1136(5) 0.1337(9) 0.105(6) Uani 1 1 d . U . . .
H31 H -0.0801 -0.1120 0.1472 0.126 Uiso 1 1 d R U . . .
C32 C -0.0577(5) -0.1258(6) 0.0839(11) 0.123(8) Uani 1 1 d . U . . .
H32 H -0.0723 -0.1311 0.0602 0.147 Uiso 1 1 d R U . . .
C33 C -0.0313(5) -0.1310(5) 0.0636(9) 0.106(7) Uani 1 1 d . U . . .
H33 H -0.0279 -0.1413 0.0310 0.128 Uiso 1 1 d R U . . .
C34 C -0.0342(3) -0.0931(4) 0.2691(8) 0.072(4) Uani 1 1 d . U . . .
C35 C -0.0435(4) -0.0628(5) 0.4105(9) 0.099(7) Uani 1 1 d . U . . .
H35 H -0.0581 -0.0514 0.4052 0.119 Uiso 1 1 d R U . . .
C36 C -0.0308(4) -0.0667(4) 0.4657(8) 0.080(5) Uani 1 1 d . U . . .
C37 C -0.0404(5) -0.0554(5) 0.5167(10) 0.124(9) Uani 1 1 d . U . . .
H37 H -0.0553 -0.0441 0.5138 0.149 Uiso 1 1 d R U . . .
C38 C -0.0260(7) -0.0592(7) 0.5704(12) 0.158(13) Uani 1 1 d . U . . .
H38 H -0.0317 -0.0504 0.6038 0.189 Uiso 1 1 d R U . . .
C39 C -0.0054(4) -0.0766(4) 0.5706(9) 0.090(6) Uani 1 1 d . U . . .
H39 H 0.0037 -0.0803 0.6054 0.108 Uiso 1 1 d R U . . .
C40 C 0.0027(4) -0.0893(4) 0.5184(8) 0.071(5) Uani 1 1 d . U . . .
H40 H 0.0177 -0.1006 0.5189 0.085 Uiso 1 1 d R U . . .
C41 C 0.1907(4) -0.1114(3) 0.6723(7) 0.058(4) Uani 1 1 d . U . . .
H41 H 0.2078 -0.1154 0.6564 0.070 Uiso 1 1 d R U . . .
C42 C 0.1866(4) -0.0851(3) 0.6920(8) 0.071(4) Uani 1 1 d . U . . .
H42 H 0.2007 -0.0729 0.6900 0.086 Uiso 1 1 d R U . . .
C43 C 0.1611(4) -0.0790(4) 0.7161(8) 0.075(5) Uani 1 1 d . U . . .
H43 H 0.1580 -0.0623 0.7298 0.090 Uiso 1 1 d R U . . .
C44 C 0.1413(4) -0.0972(3) 0.7181(8) 0.070(4) Uani 1 1 d . U . . .
H44 H 0.1239 -0.0929 0.7318 0.084 Uiso 1 1 d R U . . .
C45 C 0.1472(3) -0.1230(3) 0.6959(7) 0.058(4) Uani 1 1 d . U . . .
C46 C 0.1274(3) -0.1442(3) 0.6979(7) 0.055(4) Uani 1 1 d . U . . .
H46 H 0.1096 -0.1420 0.7123 0.066 Uiso 1 1 d R U . . .
C47 C 0.1291(3) -0.2094(3) 0.6539(7) 0.053(4) Uani 1 1 d . U . . .
C48 C 0.1157(3) -0.2556(3) 0.6366(7) 0.054(4) Uani 1 1 d . U . . .
C49 C 0.1079(3) -0.2747(3) 0.6722(7) 0.062(4) Uani 1 1 d . U . . .
H49 H 0.1001 -0.2708 0.7083 0.074 Uiso 1 1 d R U . . .
C50 C 0.1126(4) -0.3008(3) 0.6552(7) 0.067(4) Uani 1 1 d . U . . .
H50 H 0.1079 -0.3144 0.6799 0.081 Uiso 1 1 d R U . . .
C51 C 0.1242(4) -0.3064(3) 0.6013(7) 0.062(4) Uani 1 1 d . U . . .
H51 H 0.1269 -0.3234 0.5887 0.075 Uiso 1 1 d R U . . .
C52 C 0.1313(3) -0.2856(3) 0.5648(7) 0.052(4) Uani 1 1 d . U . . .
C53 C 0.1279(3) -0.2605(3) 0.5813(6) 0.050(3) Uani 1 1 d . U . . .
H53 H 0.1337 -0.2470 0.5574 0.061 Uiso 1 1 d R U . . .
C54 C 0.1398(3) -0.2827(3) 0.4586(6) 0.045(3) Uani 1 1 d . U . . .
C55 C 0.1702(4) -0.2897(3) 0.3197(7) 0.060(4) Uani 1 1 d . U . . .
H55 H 0.1839 -0.3022 0.3250 0.072 Uiso 1 1 d R U . . .
C56 C 0.1655(3) -0.2771(3) 0.2618(7) 0.053(4) Uani 1 1 d . U . . .
C57 C 0.1823(4) -0.2824(4) 0.2148(8) 0.069(4) Uani 1 1 d . U . . .
H57 H 0.1959 -0.2952 0.2164 0.083 Uiso 1 1 d R U . . .
C58 C 0.1773(4) -0.2683(4) 0.1642(8) 0.082(5) Uani 1 1 d . U . . .
H58 H 0.1880 -0.2717 0.1314 0.099 Uiso 1 1 d R U . . .
C59 C 0.1577(4) -0.2499(3) 0.1619(8) 0.067(4) Uani 1 1 d . U . . .
H59 H 0.1553 -0.2399 0.1284 0.081 Uiso 1 1 d R U . . .
C60 C 0.1409(4) -0.2453(3) 0.2096(7) 0.064(4) Uani 1 1 d . U . . .
H60 H 0.1261 -0.2339 0.2071 0.076 Uiso 1 1 d R U . . .
C61 C 0.1843(4) -0.1872(3) 0.7734(8) 0.070(4) Uani 1 1 d . U . . .
H61 H 0.1659 -0.1834 0.7815 0.084 Uiso 1 1 d R U . . .
C62 C 0.2003(5) -0.1998(4) 0.8153(10) 0.092(6) Uani 1 1 d . U . . .
H62 H 0.1927 -0.2045 0.8511 0.111 Uiso 1 1 d R U . . .
C63 C 0.2289(5) -0.2045(4) 0.8034(10) 0.093(6) Uani 1 1 d . U . . .
H63 H 0.2400 -0.2128 0.8310 0.112 Uiso 1 1 d R U . . .
C64 C 0.2400(4) -0.1971(4) 0.7489(10) 0.090(6) Uani 1 1 d . U . . .
H64 H 0.2584 -0.1998 0.7392 0.108 Uiso 1 1 d R U . . .
C65 C 0.2223(4) -0.1856(3) 0.7089(8) 0.062(4) Uani 1 1 d . U . . .
C66 C 0.2314(4) -0.1776(3) 0.6504(9) 0.069(4) Uani 1 1 d . U . . .
H66 H 0.2495 -0.1798 0.6380 0.083 Uiso 1 1 d R U . . .
C67 C 0.1987(4) -0.1535(3) 0.5247(8) 0.061(4) Uani 1 1 d . U . . .
C68 C 0.1904(5) -0.1421(4) 0.4206(8) 0.078(4) Uani 1 1 d . U . . .
C69 C 0.1952(5) -0.1196(4) 0.3909(10) 0.095(5) Uani 1 1 d . U . . .
H69 H 0.2088 -0.1078 0.4019 0.115 Uiso 1 1 d R U . . .
C70 C 0.1775(6) -0.1165(5) 0.3402(12) 0.119(8) Uani 1 1 d . U . . .
H70 H 0.1807 -0.1015 0.3185 0.142 Uiso 1 1 d R U . . .
C71 C 0.1563(5) -0.1311(4) 0.3242(10) 0.101(6) Uani 1 1 d . U . . .
H71 H 0.1453 -0.1273 0.2920 0.121 Uiso 1 1 d R U . . .
C72 C 0.1533(4) -0.1533(4) 0.3556(8) 0.074(4) Uani 1 1 d . U . . .
C73 C 0.1690(4) -0.1581(4) 0.4042(8) 0.081(5) Uani 1 1 d . U . . .
H73 H 0.1652 -0.1727 0.4270 0.097 Uiso 1 1 d R U . . .
C74 C 0.1270(4) -0.1943(3) 0.3389(8) 0.069(4) Uani 1 1 d . U . . .
C75 C 0.1026(4) -0.2030(3) 0.3217(7) 0.066(4) Uani 1 1 d . U . . .
H75 H 0.0888 -0.1913 0.3113 0.080 Uiso 1 1 d R U . . .
C76 C 0.0707(4) -0.2654(4) 0.2955(8) 0.075(4) Uani 1 1 d . U . . .
C77 C 0.0480(5) -0.2785(5) 0.2752(10) 0.098(6) Uani 1 1 d . U . . .
H77 H 0.0330 -0.2686 0.2627 0.118 Uiso 1 1 d R U . . .
C78 C 0.0472(5) -0.3040(5) 0.2712(10) 0.101(6) Uani 1 1 d . U . . .
H78 H 0.0317 -0.3122 0.2560 0.121 Uiso 1 1 d R U . . .
C79 C 0.0689(4) -0.3174(4) 0.2896(8) 0.082(5) Uani 1 1 d . U . . .
H79 H 0.0685 -0.3355 0.2894 0.099 Uiso 1 1 d R U . . .
C80 C 0.0925(4) -0.3046(4) 0.3115(7) 0.069(4) Uani 1 1 d . U . . .
H80 H 0.1077 -0.3142 0.3240 0.082 Uiso 1 1 d R U . . .
N1 N 0.0759(3) -0.0555(3) 0.0049(6) 0.063(3) Uani 1 1 d . U . . .
N2 N 0.0898(2) -0.0361(2) 0.1044(6) 0.052(3) Uani 1 1 d . U . . .
N3 N 0.0985(3) -0.0287(3) 0.1585(6) 0.062(3) Uani 1 1 d . U . . .
H3A H 0.1006 -0.0126 0.1670 0.074 Uiso 1 1 d R U . . .
N4 N 0.1125(3) -0.0385(3) 0.2520(6) 0.068(4) Uani 1 1 d . U . . .
H4A H 0.1152 -0.0220 0.2536 0.082 Uiso 1 1 d R U . . .
N5 N 0.0866(3) -0.1016(3) 0.3992(6) 0.069(4) Uani 1 1 d . U . . .
H5 H 0.0951 -0.1139 0.4173 0.082 Uiso 1 1 d R U . . .
N6 N 0.0497(3) -0.1275(3) 0.4107(6) 0.067(3) Uani 1 1 d . U . . .
H6A H 0.0607 -0.1398 0.4210 0.080 Uiso 1 1 d R U . . .
N7 N 0.0211(3) -0.1313(3) 0.4124(5) 0.060(3) Uani 1 1 d . U . . .
N8 N -0.0324(3) -0.1318(3) 0.4141(6) 0.068(3) Uani 1 1 d . U . . .
N9 N 0.1287(3) -0.0791(3) 0.0577(5) 0.060(3) Uani 1 1 d . U . . .
N10 N 0.0863(3) -0.1107(3) 0.0544(5) 0.058(3) Uani 1 1 d . U . . .
N11 N 0.0632(3) -0.1243(3) 0.0547(6) 0.069(4) Uani 1 1 d . U . . .
H11A H 0.0626 -0.1399 0.0414 0.083 Uiso 1 1 d R U . . .
N12 N 0.0167(3) -0.1271(3) 0.0742(6) 0.074(4) Uani 1 1 d . U . . .
H12 H 0.0187 -0.1422 0.0587 0.088 Uiso 1 1 d R U . . .
N13 N -0.0462(3) -0.0891(3) 0.2193(6) 0.081(4) Uani 1 1 d . U . . .
H13A H -0.0592 -0.0778 0.2170 0.098 Uiso 1 1 d R U . . .
N14 N -0.0436(3) -0.0755(3) 0.3115(6) 0.079(4) Uani 1 1 d . U . . .
H14 H -0.0559 -0.0640 0.3035 0.094 Uiso 1 1 d R U . . .
N15 N -0.0334(3) -0.0777(3) 0.3670(6) 0.076(4) Uani 1 1 d . U . . .
N16 N -0.0107(3) -0.0848(3) 0.4684(6) 0.067(3) Uani 1 1 d . U . . .
N17 N 0.1722(3) -0.1290(3) 0.6753(6) 0.060(3) Uani 1 1 d . U . . .
N18 N 0.1355(3) -0.1660(2) 0.6778(5) 0.051(3) Uani 1 1 d . U . . .
N19 N 0.1186(3) -0.1876(2) 0.6769(6) 0.057(3) Uani 1 1 d . U . . .
H19A H 0.1021 -0.1869 0.6911 0.068 Uiso 1 1 d R U . . .
N20 N 0.1116(3) -0.2293(2) 0.6569(6) 0.058(3) Uani 1 1 d . U . . .
H20A H 0.0958 -0.2263 0.6728 0.070 Uiso 1 1 d R U . . .
N21 N 0.1451(3) -0.2922(2) 0.5114(6) 0.056(3) Uani 1 1 d . U . . .
H21A H 0.1582 -0.3034 0.5137 0.067 Uiso 1 1 d R U . . .
N22 N 0.1566(2) -0.2916(2) 0.4137(5) 0.050(3) Uani 1 1 d . U . . .
H22A H 0.1690 -0.3029 0.4215 0.060 Uiso 1 1 d R U . . .
N23 N 0.1543(2) -0.2824(2) 0.3604(5) 0.047(3) Uani 1 1 d . U . . .
N24 N 0.1459(3) -0.2588(3) 0.2613(6) 0.058(3) Uani 1 1 d . U . . .
N25 N 0.1954(3) -0.1800(3) 0.7203(6) 0.066(3) Uani 1 1 d . U . . .
N26 N 0.2132(3) -0.1677(2) 0.6167(7) 0.059(3) Uani 1 1 d . U . . .
N27 N 0.2194(3) -0.1614(3) 0.5612(7) 0.069(4) Uani 1 1 d . U . . .
H27 H 0.2362 -0.1625 0.5490 0.083 Uiso 1 1 d R U . . .
N28 N 0.2075(3) -0.1479(3) 0.4701(7) 0.079(4) Uani 1 1 d . U . . .
H28 H 0.2251 -0.1475 0.4644 0.095 Uiso 1 1 d R U . . .
N29 N 0.1305(4) -0.1688(3) 0.3378(7) 0.080(4) Uani 1 1 d . U . . .
H29A H 0.1169 -0.1604 0.3231 0.096 Uiso 1 1 d R U . . .
N30 N 0.0974(3) -0.2285(3) 0.3177(6) 0.067(3) Uani 1 1 d . U . . .
N31 N 0.0753(4) -0.2369(4) 0.2999(9) 0.110(6) Uani 1 1 d . U . . .
H31A H 0.0619 -0.2267 0.2903 0.132 Uiso 1 1 d R U . . .
N32 N 0.0940(3) -0.2791(3) 0.3134(5) 0.061(3) Uani 1 1 d . U . . .
C100 C 0.0523(6) -0.1393(7) 0.2050(13) 0.176(14) Uani 1 1 d . U . . .
H10A H 0.0345 -0.1329 0.2165 0.264 Uiso 1 1 d R U . . .
H10B H 0.0502 -0.1562 0.1878 0.264 Uiso 1 1 d R U . . .
H10C H 0.0603 -0.1277 0.1770 0.264 Uiso 1 1 d R U . . .
C101 C 0.0692(5) -0.1429(5) 0.2546(11) 0.099(7) Uani 1 1 d . U . . .
N100 N 0.0811(5) -0.1441(5) 0.2931(11) 0.147(9) Uani 1 1 d . U . . .
C110 C 0.0223(8) -0.0414(7) 0.2332(15) 0.182(14) Uani 1 1 d . U . . .
H11B H 0.0387 -0.0492 0.2487 0.273 Uiso 1 1 d R U . . .
H11C H 0.0146 -0.0297 0.2615 0.273 Uiso 1 1 d R U . . .
H11D H 0.0090 -0.0547 0.2244 0.273 Uiso 1 1 d R U . . .
C111 C 0.0278(6) -0.0250(7) 0.1849(16) 0.147(11) Uani 1 1 d . U . . .
N110 N 0.0318(5) -0.0154(6) 0.1403(13) 0.180(12) Uani 1 1 d . U . . .
C120 C 0.0989(8) -0.1963(6) 0.5264(13) 0.171(14) Uani 1 1 d . U . . .
H12A H 0.1158 -0.1888 0.5405 0.257 Uiso 1 1 d R U . . .
H12B H 0.0851 -0.1956 0.5565 0.257 Uiso 1 1 d R U . . .
H12C H 0.1022 -0.2142 0.5160 0.257 Uiso 1 1 d R U . . .
N120 N 0.0846(6) -0.1679(6) 0.4390(11) 0.191(15) Uani 1 1 d . U . . .
C121 C 0.0915(4) -0.1818(5) 0.4777(10) 0.100(7) Uani 1 1 d . U . . .
N131 N 0.1249(6) 0.0247(7) 0.0456(13) 0.185(14) Uani 1 1 d . U . . .
C180 C 0.0315(8) -0.1488(12) -0.163(3) 0.35(4) Uani 1 1 d . U . . .
H18A H 0.0487 -0.1579 -0.1589 0.522 Uiso 1 1 d R U . . .
H18B H 0.0335 -0.1350 -0.1909 0.522 Uiso 1 1 d R U . . .
H18C H 0.0175 -0.1606 -0.1761 0.522 Uiso 1 1 d R U . . .
C181 C 0.0224(6) -0.1333(6) -0.108(2) 0.153(12) Uani 1 1 d . U . . .
N180 N 0.0176(6) -0.1184(5) -0.0756(15) 0.160(11) Uani 1 1 d . U . . .
C140 C 0.2139(12) 0.0008(10) 0.143(3) 0.29(3) Uani 1 1 d . U . . .
H14A H 0.2167 0.0188 0.1519 0.431 Uiso 1 1 d R U . . .
H14B H 0.2278 -0.0095 0.1615 0.431 Uiso 1 1 d R U . . .
H14C H 0.2152 -0.0015 0.1009 0.431 Uiso 1 1 d R U . . .
N141 N 0.1638(10) -0.0127(8) 0.186(3) 0.30(3) Uani 1 1 d . U . . .
C160 C 0.2060(11) -0.2329(7) 0.4904(19) 0.25(3) Uani 1 1 d . . . . .
H16D H 0.2032 -0.2144 0.4825 0.373 Uiso 0.5 1 d R U P A 2
H16E H 0.1903 -0.2396 0.5129 0.373 Uiso 0.5 1 d R U P A 2
H16F H 0.2230 -0.2353 0.5129 0.373 Uiso 0.5 1 d R U P A 2
H16A H 0.2187 -0.2310 0.4573 0.373 Uiso 0.5 1 d R U P B 1
H16B H 0.1971 -0.2500 0.4886 0.373 Uiso 0.5 1 d R U P B 1
H16C H 0.1919 -0.2193 0.4886 0.373 Uiso 0.5 1 d R U P B 1
N161 N 0.2319(9) -0.2300(8) 0.587(2) 0.116(13) Uiso 0.5 1 d D . P C 1
B1 B 0.1028(12) -0.1283(13) -0.132(3) 0.176(9) Uani 1 1 d . U . . .
F11 F 0.1230(4) -0.1141(3) -0.1021(9) 0.163(6) Uani 1 1 d . U . . .
F12 F 0.0875(5) -0.1370(5) -0.0948(11) 0.209(8) Uani 1 1 d . U . . .
F13 F 0.1197(4) -0.1453(4) -0.1652(9) 0.185(7) Uani 1 1 d . U . . .
F14 F 0.0912(4) -0.1114(5) -0.1707(12) 0.217(8) Uani 1 1 d . U . . .
B2 B 0.0911(4) -0.1136(4) 0.5609(10) 0.155(8) Uani 1 1 d D U . . .
F21 F 0.0666(3) -0.1061(3) 0.5446(7) 0.154(6) Uani 1 1 d D U . . .
F22 F 0.0925(3) -0.1350(3) 0.5916(7) 0.152(6) Uani 1 1 d D U . . .
F23 F 0.1037(4) -0.0946(3) 0.5892(10) 0.216(8) Uani 1 1 d D U . D 2
F24 F 0.1060(4) -0.1181(5) 0.5111(9) 0.242(9) Uani 1 1 d D U . E 2
B3 B 0.0315(4) -0.0649(4) -0.2594(9) 0.198(9) Uani 1 1 d D U . . .
F31 F 0.0252(3) -0.0811(4) -0.2150(7) 0.191(7) Uani 1 1 d D U . . .
F32 F 0.0401(4) -0.0419(4) -0.2370(8) 0.193(7) Uani 1 1 d D U . . .
N150 N 0.0332(12) -0.1599(12) 0.600(3) 0.15(2) Uiso 0.5 1 d . . P F 2
C150 C 0.0171(9) -0.1296(10) 0.671(2) 0.127(18) Uiso 0.5 1 d . . P F 2
H15A H 0.0325 -0.1184 0.6826 0.190 Uiso 0.5 1 d R U P F 2
H15B H 0.0106 -0.1394 0.7053 0.190 Uiso 0.5 1 d R U P F 2
H15C H 0.0020 -0.1189 0.6560 0.190 Uiso 0.5 1 d R U P F 2
C151 C 0.0252(11) -0.1437(10) 0.636(3) 0.118(16) Uiso 0.5 1 d . . P F 2
F33 F 0.0517(4) -0.0740(4) -0.2946(10) 0.259(10) Uani 1 1 d D U . . .
F34 F 0.0079(4) -0.0620(4) -0.2912(8) 0.235(9) Uani 1 1 d D U . . .
F41 F -0.0027(4) -0.1786(5) 0.2871(17) 0.343(17) Uani 1 1 d D U . . .
F42 F 0.0390(4) -0.1880(4) 0.3142(15) 0.321(16) Uani 1 1 d D U . . .
F43 F 0.0151(4) -0.2172(5) 0.2668(16) 0.331(16) Uani 1 1 d D U . . .
B5 B 0.1272(5) -0.1659(4) 0.1563(11) 0.195(11) Uani 1 1 d D U . . .
F52 F 0.1215(6) -0.1847(4) 0.1886(11) 0.269(12) Uani 1 1 d D U . G 1
F53 F 0.1456(4) -0.1721(5) 0.1202(9) 0.240(10) Uani 1 1 d D U . H 1
F54 F 0.1058(4) -0.1593(5) 0.1313(11) 0.236(11) Uani 1 1 d D U . I 1
F51 F 0.1346(6) -0.1479(5) 0.1880(13) 0.40(3) Uani 1 1 d D U . J 2
B6 B 0.0927(4) 0.0345(4) 0.2366(9) 0.179(9) Uani 1 1 d D U . . .
F63 F 0.1168(4) 0.0198(3) 0.2498(9) 0.201(7) Uani 1 1 d D U . . .
F64 F 0.0814(5) 0.0241(3) 0.1846(8) 0.219(8) Uani 1 1 d D U . K 2
F62 F 0.0999(4) 0.0607(3) 0.2295(8) 0.195(7) Uani 1 1 d D U . L 2
F61 F 0.0744(3) 0.0315(3) 0.2832(7) 0.159(6) Uani 1 1 d D U . M 2
B7 B 0.0000 0.0000 0.362(4) 0.30(3) Uani 1 2 d S TU P N 1
F71 F 0.0055(10) -0.0193(11) 0.401(2) 0.54(5) Uani 1 1 d . U . N 1
F72 F -0.0194(6) -0.0106(6) 0.3370(14) 0.282(14) Uani 1 1 d . U . N 1
B8 B 0.0270(7) -0.1883(5) -0.0033(14) 0.213(14) Uani 0.5 1 d D U P . .
F84 F 0.0196(9) -0.1897(6) -0.0579(16) 0.249(15) Uani 0.5 1 d D U P . .
F82 F 0.0071(7) -0.1783(5) 0.0277(18) 0.209(14) Uani 0.5 1 d D U P . .
F83 F 0.0320(8) -0.2119(5) 0.0142(18) 0.241(16) Uani 0.5 1 d D U P . .
F81 F 0.0486(7) -0.1732(4) 0.0032(15) 0.178(12) Uani 0.5 1 d D U P . .
B9 B -0.0476(5) -0.2929(5) 0.2392(13) 0.282(14) Uani 1 1 d D U . . .
F91 F -0.0650(4) -0.3137(4) 0.2256(13) 0.279(12) Uani 1 1 d D U . . .
F92 F -0.0208(4) -0.2981(5) 0.2222(15) 0.324(14) Uani 1 1 d D U . . .
F93 F -0.0568(4) -0.2705(4) 0.2142(13) 0.267(12) Uani 1 1 d D U . . .
F94 F -0.0471(7) -0.2897(6) 0.3000(12) 0.360(15) Uani 1 1 d D U . . .
N4WB N 0.2131(10) -0.2539(9) 0.386(2) 0.133(15) Uiso 0.5 1 d . . P O 2
O5W O 0.2222(8) -0.0466(11) 0.3609(16) 0.159(17) Uani 0.5 1 d . . P P 1
O6W O 0.0161(19) -0.2674(16) 0.117(4) 0.34(6) Uani 0.5 1 d . . P Q 2
C4WA C 0.2073(11) -0.2476(11) 0.435(3) 0.123(17) Uiso 0.5 1 d . . P O 2
F44 F 0.0039(7) -0.2069(7) 0.3569(15) 0.436(19) Uani 1 1 d D U . . .
C3AA C 0.2206(14) -0.2307(13) 0.545(3) 0.16(2) Uiso 0.5 1 d D . P C 1
C1B C 0.1531(7) 0.0467(6) 0.1242(15) 0.146(10) Uani 1 1 d . U . R 1
H1BA H 0.1728 0.0432 0.1186 0.219 Uiso 1 1 d R U . R 1
H1BB H 0.1472 0.0399 0.1624 0.219 Uiso 1 1 d R U . R 1
H1BC H 0.1498 0.0654 0.1226 0.219 Uiso 1 1 d R U . R 1
C5AA C 0.1367(7) 0.0348(7) 0.0801(18) 0.146(11) Uani 1 1 d . U . . .
C6AA C 0.1839(12) -0.0124(9) 0.164(2) 0.189(17) Uani 1 1 d . U . . .
B4 B 0.0138(5) -0.1977(5) 0.3055(14) 0.327(17) Uani 1 1 d D U . . .
N1A N 0.0684(9) -0.2375(9) 0.161(2) 0.116(13) Uiso 0.5 1 d D . P S -1
C1A C 0.0736(13) -0.2229(11) 0.129(3) 0.14(2) Uiso 0.5 1 d D . P S -1
C1C C 0.073(3) -0.215(3) 0.067(3) 0.34(7) Uiso 0.5 1 d D . P S -1
H1CA H 0.0586 -0.1992 0.0719 0.514 Uiso 0.5 1 d R U P S -1
H1CB H 0.0722 -0.2227 0.0222 0.514 Uiso 0.5 1 d R U P S -1
H1CC H 0.0943 -0.2075 0.0744 0.514 Uiso 0.5 1 d R U P S -1
N1BB N 0.0273(9) -0.2099(8) 0.499(2) 0.144(19) Uiso 0.6 1 d G . P T 2
C1DB C 0.0323(6) -0.2291(7) 0.4717(15) 0.138(18) Uiso 0.6 1 d G . P T 2
C1EB C 0.0332(9) -0.2534(8) 0.442(2) 0.157(19) Uiso 0.6 1 d G . P T 2
H1EA H 0.0513 -0.2556 0.4236 0.236 Uiso 0.6 1 calc R U P T 2
H1EB H 0.0301 -0.2675 0.4703 0.236 Uiso 0.6 1 calc R U P T 2
H1EC H 0.0187 -0.2539 0.4121 0.236 Uiso 0.6 1 calc R U P T 2
N1C N -0.0531(7) -0.2155(9) 0.0551(18) 0.30(3) Uani 1 1 d G U . U -1
C1F C -0.0426(5) -0.2083(5) 0.0977(16) 0.171(14) Uani 1 1 d G U . U -1
C1G C -0.0294(9) -0.1992(9) 0.1511(19) 0.24(2) Uani 1 1 d G U . U -1
H1GA H -0.0398 -0.2075 0.1895 0.363 Uiso 1 1 d G U . U -1
H1GB H -0.0305 -0.1780 0.1538 0.363 Uiso 1 1 d G U . U -1
H1GC H -0.0076 -0.2051 0.1519 0.363 Uiso 1 1 d G U . U -1
O1DA O 0.020(3) -0.165(2) 0.584(6) 0.16(3) Uiso 0.2 1 d . . P V 1
O1EA O 0.033(3) -0.220(3) 0.507(6) 0.16(3) Uiso 0.2 1 d . . P V 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Ni1 N10 175.5(5) . .
N2 Ni1 N9 98.8(6) . .
N10 Ni1 N9 79.4(6) . .
N2 Ni1 N1 78.2(6) . .
N10 Ni1 N1 97.9(5) . .
N9 Ni1 N1 95.0(5) . .
N2 Ni1 S3 100.1(4) . .
N10 Ni1 S3 81.6(4) . .
N9 Ni1 S3 161.0(4) . .
N1 Ni1 S3 87.7(4) . .
N2 Ni1 S1 82.3(4) . .
N10 Ni1 S1 101.8(4) . .
N9 Ni1 S1 90.7(4) . .
N1 Ni1 S1 160.2(4) . .
S3 Ni1 S1 92.93(16) . .
N7 Ni2 N15 174.0(6) . .
N7 Ni2 N8 79.4(6) . .
N15 Ni2 N8 94.7(6) . .
N7 Ni2 N16 99.8(5) . .
N15 Ni2 N16 79.0(6) . .
N8 Ni2 N16 88.6(6) . .
N7 Ni2 S2 82.2(4) . .
N15 Ni2 S2 103.7(5) . .
N8 Ni2 S2 161.5(4) . .
N16 Ni2 S2 92.9(4) . .
N7 Ni2 S4 100.0(4) . .
N15 Ni2 S4 81.1(5) . .
N8 Ni2 S4 93.1(4) . .
N16 Ni2 S4 160.2(4) . .
S2 Ni2 S4 91.74(16) . .
N18 Ni3 N26 176.8(6) . .
N18 Ni3 N17 79.3(5) . .
N26 Ni3 N17 99.4(5) . .
N18 Ni3 N25 99.2(6) . .
N26 Ni3 N25 77.9(6) . .
N17 Ni3 N25 92.6(5) . .
N18 Ni3 S5 81.7(4) . .
N26 Ni3 S5 99.6(4) . .
N17 Ni3 S5 161.0(4) . .
N25 Ni3 S5 89.5(4) . .
N18 Ni3 S7 101.3(4) . .
N26 Ni3 S7 81.6(4) . .
N17 Ni3 S7 90.4(4) . .
N25 Ni3 S7 159.5(4) . .
S5 Ni3 S7 94.23(17) . .
N30 Ni4 N23 175.1(6) . .
N30 Ni4 N24 98.3(5) . .
N23 Ni4 N24 78.5(5) . .
N30 Ni4 N32 78.5(6) . .
N23 Ni4 N32 97.7(5) . .
N24 Ni4 N32 90.0(5) . .
N30 Ni4 S8 82.2(5) . .
N23 Ni4 S8 101.5(4) . .
N24 Ni4 S8 90.8(4) . .
N32 Ni4 S8 160.6(4) . .
N30 Ni4 S6 101.3(4) . .
N23 Ni4 S6 81.9(4) . .
N24 Ni4 S6 160.4(4) . .
N32 Ni4 S6 93.3(4) . .
S8 Ni4 S6 92.43(17) . .
C7 S1 Ni1 96.2(6) . .
C14 S2 Ni2 95.6(6) . .
C27 S3 Ni1 96.3(6) . .
C34 S4 Ni2 98.4(7) . .
C47 S5 Ni3 96.4(6) . .
C54 S6 Ni4 96.6(5) . .
C67 S7 Ni3 96.2(7) . .
C74 S8 Ni4 95.5(7) . .
N1 C1 C2 123.2(19) . .
C3 C2 C1 116(2) . .
C2 C3 C4 122(2) . .
C5 C4 C3 118(2) . .
N1 C5 C4 123.4(19) . .
N1 C5 C6 114.7(15) . .
C4 C5 C6 121.9(18) . .
N2 C6 C5 115.4(16) . .
N4 C7 N3 116.3(15) . .
N4 C7 S1 122.9(14) . .
N3 C7 S1 120.8(12) . .
C9 C8 N4 118.8(18) . .
C9 C8 C13 121.4(18) . .
N4 C8 C13 119.7(15) . .
C8 C9 C10 120(2) . .
C11 C10 C9 119.3(19) . .
C10 C11 C12 122(2) . .
C13 C12 C11 118.4(18) . .
C13 C12 N5 121.9(15) . .
C11 C12 N5 119.6(17) . .
C12 C13 C8 118.7(16) . .
N6 C14 N5 113.1(15) . .
N6 C14 S2 123.7(12) . .
N5 C14 S2 123.2(14) . .
N7 C15 C16 112.2(17) . .
N8 C16 C17 120.5(18) . .
N8 C16 C15 118.2(17) . .
C17 C16 C15 121.3(19) . .
C18 C17 C16 119(2) . .
C19 C18 C17 120(2) . .
C20 C19 C18 116(2) . .
N8 C20 C19 128(2) . .
N9 C21 C22 119.9(19) . .
C23 C22 C21 116(2) . .
C22 C23 C24 124(2) . .
C23 C24 C25 119(2) . .
N9 C25 C24 117.8(19) . .
N9 C25 C26 118.6(16) . .
C24 C25 C26 123.4(19) . .
N10 C26 C25 113.1(17) . .
N12 C27 N11 116.0(15) . .
N12 C27 S3 122.1(14) . .
N11 C27 S3 121.9(13) . .
C33 C28 C29 118.7(18) . .
C33 C28 N12 116.6(18) . .
C29 C28 N12 124.3(15) . .
C30 C29 C28 121.0(16) . .
C29 C30 C31 119(2) . .
C29 C30 N13 122.2(16) . .
C31 C30 N13 117.8(18) . .
C32 C31 C30 120(2) . .
C31 C32 C33 122(2) . .
C28 C33 C32 118(2) . .
N13 C34 N14 111.0(16) . .
N13 C34 S4 128.9(17) . .
N14 C34 S4 120.0(13) . .
N15 C35 C36 114.7(17) . .
N16 C36 C37 119.6(19) . .
N16 C36 C35 117.1(18) . .
C37 C36 C35 122.8(19) . .
C36 C37 C38 120(2) . .
C39 C38 C37 117(2) . .
C38 C39 C40 121(2) . .
N16 C40 C39 120.5(18) . .
N17 C41 C42 123.7(17) . .
C43 C42 C41 117.3(18) . .
C44 C43 C42 119.5(18) . .
C43 C44 C45 119.2(18) . .
N17 C45 C44 120.9(16) . .
N17 C45 C46 115.6(14) . .
C44 C45 C46 123.4(16) . .
N18 C46 C45 116.6(15) . .
N20 C47 N19 112.3(13) . .
N20 C47 S5 124.3(11) . .
N19 C47 S5 123.3(12) . .
C49 C48 C53 121.9(15) . .
C49 C48 N20 117.2(14) . .
C53 C48 N20 120.9(14) . .
C48 C49 C50 119.2(16) . .
C51 C50 C49 120.5(16) . .
C50 C51 C52 118.1(16) . .
C53 C52 C51 122.0(15) . .
C53 C52 N21 121.4(14) . .
C51 C52 N21 116.3(14) . .
C52 C53 C48 118.2(14) . .
N21 C54 N22 116.1(12) . .
N21 C54 S6 124.2(12) . .
N22 C54 S6 119.7(11) . .
N23 C55 C56 115.4(15) . .
N24 C56 C57 123.5(16) . .
N24 C56 C55 115.0(14) . .
C57 C56 C55 121.2(16) . .
C56 C57 C58 116.4(17) . .
C59 C58 C57 121.7(18) . .
C58 C59 C60 120.4(17) . .
N24 C60 C59 119.0(16) . .
C62 C61 N25 120.9(19) . .
C61 C62 C63 119(2) . .
C64 C63 C62 119.3(19) . .
C65 C64 C63 118(2) . .
N25 C65 C64 123.8(19) . .
N25 C65 C66 113.6(15) . .
C64 C65 C66 122.6(18) . .
N26 C66 C65 117.2(17) . .
N28 C67 N27 113.3(16) . .
N28 C67 S7 124.3(15) . .
N27 C67 S7 122.4(13) . .
C69 C68 C73 120(2) . .
C69 C68 N28 118(2) . .
C73 C68 N28 121.7(18) . .
C68 C69 C70 113(2) . .
C71 C70 C69 128(2) . .
C70 C71 C72 115(2) . .
C71 C72 C73 121(2) . .
C71 C72 N29 114(2) . .
C73 C72 N29 124.2(18) . .
C72 C73 C68 122(2) . .
N29 C74 C75 116.5(17) . .
N29 C74 S8 122.8(16) . .
C75 C74 S8 120.7(14) . .
N30 C75 C74 121.3(17) . .
C77 C76 N32 120(2) . .
C77 C76 N31 129(2) . .
N32 C76 N31 111.0(16) . .
C78 C77 C76 122(2) . .
C77 C78 C79 118(2) . .
C78 C79 C80 121(2) . .
N32 C80 C79 121.3(19) . .
C5 N1 C1 117.5(15) . .
C5 N1 Ni1 113.7(12) . .
C1 N1 Ni1 128.7(13) . .
C6 N2 N3 121.5(14) . .
C6 N2 Ni1 117.9(12) . .
N3 N2 Ni1 120.6(10) . .
N2 N3 C7 119.8(13) . .
C7 N4 C8 131.1(16) . .
C14 N5 C12 128.5(15) . .
C14 N6 N7 117.2(14) . .
C15 N7 N6 119.2(15) . .
C15 N7 Ni2 119.9(12) . .
N6 N7 Ni2 120.9(11) . .
C20 N8 C16 116.9(17) . .
C20 N8 Ni2 132.8(15) . .
C16 N8 Ni2 110.3(12) . .
C25 N9 C21 123.3(15) . .
C25 N9 Ni1 111.2(12) . .
C21 N9 Ni1 125.5(12) . .
C26 N10 N11 120.5(16) . .
C26 N10 Ni1 117.3(13) . .
N11 N10 Ni1 122.1(11) . .
N10 N11 C27 118.0(14) . .
C27 N12 C28 128.8(16) . .
C34 N13 C30 122.0(17) . .
N15 N14 C34 118.0(14) . .
C35 N15 N14 120.5(15) . .
C35 N15 Ni2 117.2(12) . .
N14 N15 Ni2 122.3(12) . .
C36 N16 C40 120.7(16) . .
C36 N16 Ni2 112.0(12) . .
C40 N16 Ni2 127.3(12) . .
C41 N17 C45 119.3(15) . .
C41 N17 Ni3 128.5(12) . .
C45 N17 Ni3 111.9(11) . .
C46 N18 N19 122.0(13) . .
C46 N18 Ni3 116.3(11) . .
N19 N18 Ni3 121.7(9) . .
C47 N19 N18 116.9(13) . .
C47 N20 C48 128.0(13) . .
C54 N21 C52 126.8(13) . .
N23 N22 C54 121.4(12) . .
C55 N23 N22 121.6(13) . .
C55 N23 Ni4 118.0(11) . .
N22 N23 Ni4 120.4(9) . .
C56 N24 C60 118.8(14) . .
C56 N24 Ni4 113.1(10) . .
C60 N24 Ni4 128.1(11) . .
C65 N25 C61 119.0(15) . .
C65 N25 Ni3 112.5(11) . .
C61 N25 Ni3 127.5(12) . .
C66 N26 N27 120.6(15) . .
C66 N26 Ni3 117.8(13) . .
N27 N26 Ni3 120.9(11) . .
N26 N27 C67 118.8(14) . .
C67 N28 C68 126.2(17) . .
C74 N29 C72 130.6(17) . .
N31 N30 C75 122.2(17) . .
N31 N30 Ni4 117.8(14) . .
C75 N30 Ni4 120.1(13) . .
N30 N31 C76 120.0(18) . .
C80 N32 C76 116.9(16) . .
C80 N32 Ni4 130.4(13) . .
C76 N32 Ni4 112.7(12) . .
N100 C101 C100 175(3) . .
N110 C111 C110 169(5) . .
N120 C121 C120 175(3) . .
N180 C181 C180 166(5) . .
F12 B1 F14 116(5) . .
F12 B1 F11 107(5) . .
F14 B1 F11 106(5) . .
F12 B1 F13 120(6) . .
F14 B1 F13 106(5) . .
F11 B1 F13 100(4) . .
F21 B2 F22 116.9(16) . .
F21 B2 F23 109.8(16) . .
F22 B2 F23 109.6(15) . .
F21 B2 F24 107.1(15) . .
F22 B2 F24 106.2(15) . .
F23 B2 F24 106.7(16) . .
F31 B3 F33 113.4(17) . .
F31 B3 F32 108.9(15) . .
F33 B3 F32 107.7(15) . .
F31 B3 F34 106.4(15) . .
F33 B3 F34 109.1(16) . .
F32 B3 F34 111.4(16) . .
C150 C151 N150 176(7) . .
F54 B5 F53 111.3(18) . .
F54 B5 F52 107.6(18) . .
F53 B5 F52 110.1(18) . .
F61 B6 F62 110.7(15) . .
F61 B6 F64 110.8(15) . .
F62 B6 F64 111.3(15) . .
F61 B6 F63 107.4(15) . .
F62 B6 F63 109.4(15) . .
F64 B6 F63 107.2(14) . .
F72 B7 F72 124(8) . 2
F72 B7 F71 119(3) . 2
F72 B7 F71 97(2) 2 2
F72 B7 F71 97(2) . .
F72 B7 F71 119(3) 2 .
F71 B7 F71 99(8) 2 .
F83 B8 F84 107.3(17) . .
F83 B8 F82 109.9(18) . .
F84 B8 F82 109.7(18) . .
F83 B8 F81 111.7(18) . .
F84 B8 F81 111.2(18) . .
F82 B8 F81 107.0(17) . .
F93 B9 F92 110.6(17) . .
F93 B9 F91 111.0(16) . .
F92 B9 F91 110.9(16) . .
F93 B9 F94 108.7(17) . .
F92 B9 F94 106.6(16) . .
F91 B9 F94 108.9(16) . .
N4WB C4WA C160 161(6) . .
N161 C3AA C160 177(8) . .
N131 C5AA C1B 177(5) . .
N141 C6AA C140 156(5) . .
F41 B4 F42 108.5(17) . .
F41 B4 F43 112.0(17) . .
F42 B4 F43 109.5(17) . .
F41 B4 F44 108.8(17) . .
F42 B4 F44 109.0(17) . .
F43 B4 F44 109.0(17) . .
N1A C1A C1C 148(9) . .
N1BB C1DB C1EB 169.5 . .
N1C C1F C1G 179.94(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N2 1.995(13) .
Ni1 N10 2.018(14) .
Ni1 N9 2.083(13) .
Ni1 N1 2.089(13) .
Ni1 S3 2.391(5) .
Ni1 S1 2.427(4) .
Ni2 N7 1.983(14) .
Ni2 N15 1.980(14) .
Ni2 N8 2.079(15) .
Ni2 N16 2.094(14) .
Ni2 S2 2.411(5) .
Ni2 S4 2.415(5) .
Ni3 N18 2.004(13) .
Ni3 N26 2.011(13) .
Ni3 N17 2.073(14) .
Ni3 N25 2.121(14) .
Ni3 S5 2.402(5) .
Ni3 S7 2.424(5) .
Ni4 N30 2.009(14) .
Ni4 N23 2.024(12) .
Ni4 N24 2.087(13) .
Ni4 N32 2.115(14) .
Ni4 S8 2.409(5) .
Ni4 S6 2.421(4) .
S1 C7 1.693(17) .
S2 C14 1.678(17) .
S3 C27 1.691(17) .
S4 C34 1.646(19) .
S5 C47 1.684(16) .
S6 C54 1.692(15) .
S7 C67 1.657(18) .
S8 C74 1.720(18) .
C1 N1 1.33(2) .
C1 C2 1.43(2) .
C2 C3 1.33(3) .
C3 C4 1.37(3) .
C4 C5 1.38(2) .
C5 N1 1.32(2) .
C5 C6 1.48(2) .
C6 N2 1.285(19) .
C7 N4 1.33(2) .
C7 N3 1.37(2) .
C8 C9 1.35(2) .
C8 N4 1.40(2) .
C8 C13 1.40(2) .
C9 C10 1.38(3) .
C10 C11 1.34(3) .
C11 C12 1.41(2) .
C12 C13 1.37(2) .
C12 N5 1.40(2) .
C14 N6 1.33(2) .
C14 N5 1.363(19) .
C15 N7 1.29(2) .
C15 C16 1.47(2) .
C16 N8 1.36(2) .
C16 C17 1.43(3) .
C17 C18 1.36(3) .
C18 C19 1.40(3) .
C19 C20 1.35(3) .
C20 N8 1.28(2) .
C21 N9 1.38(2) .
C21 C22 1.43(3) .
C22 C23 1.36(3) .
C23 C24 1.36(3) .
C24 C25 1.43(2) .
C25 N9 1.32(2) .
C25 C26 1.47(3) .
C26 N10 1.30(2) .
C27 N12 1.34(2) .
C27 N11 1.37(2) .
C28 C33 1.39(2) .
C28 C29 1.39(2) .
C28 N12 1.37(2) .
C29 C30 1.34(2) .
C30 C31 1.39(3) .
C30 N13 1.47(3) .
C31 C32 1.32(3) .
C32 C33 1.39(3) .
C34 N13 1.30(2) .
C34 N14 1.40(2) .
C35 N15 1.35(2) .
C35 C36 1.42(3) .
C36 N16 1.35(2) .
C36 C37 1.39(3) .
C37 C38 1.42(3) .
C38 C39 1.34(3) .
C39 C40 1.42(3) .
C40 N16 1.33(2) .
C41 N17 1.277(19) .
C41 C42 1.44(2) .
C42 C43 1.39(3) .
C43 C44 1.34(2) .
C44 C45 1.45(2) .
C45 N17 1.337(19) .
C45 C46 1.45(2) .
C46 N18 1.272(18) .
C47 N20 1.333(18) .
C47 N19 1.341(18) .
C48 C49 1.33(2) .
C48 C53 1.42(2) .
C48 N20 1.439(18) .
C49 C50 1.42(2) .
C50 C51 1.38(2) .
C51 C52 1.40(2) .
C52 C53 1.35(2) .
C52 N21 1.431(19) .
C54 N21 1.327(18) .
C54 N22 1.386(18) .
C55 N23 1.265(18) .
C55 C56 1.49(2) .
C56 N24 1.340(19) .
C56 C57 1.38(2) .
C57 C58 1.39(3) .
C58 C59 1.34(2) .
C59 C60 1.38(2) .
C60 N24 1.39(2) .
C61 C62 1.39(2) .
C61 N25 1.38(2) .
C62 C63 1.43(3) .
C63 C64 1.41(3) .
C64 C65 1.38(2) .
C65 N25 1.36(2) .
C65 C66 1.47(3) .
C66 N26 1.28(2) .
C67 N28 1.35(2) .
C67 N27 1.37(2) .
C68 C69 1.36(3) .
C68 C73 1.38(3) .
C68 N28 1.43(3) .
C69 C70 1.45(3) .
C70 C71 1.32(3) .
C71 C72 1.36(3) .
C72 C73 1.37(3) .
C72 N29 1.42(2) .
C74 N29 1.32(2) .
C74 C75 1.32(2) .
C75 N30 1.34(2) .
C76 C77 1.37(3) .
C76 N32 1.39(2) .
C76 N31 1.49(3) .
C77 C78 1.32(3) .
C78 C79 1.33(3) .
C79 C80 1.41(2) .
C80 N32 1.32(2) .
N2 N3 1.360(18) .
N6 N7 1.398(18) .
N10 N11 1.319(18) .
N14 N15 1.368(19) .
N18 N19 1.384(17) .
N22 N23 1.313(16) .
N26 N27 1.343(19) .
N30 N31 1.22(2) .
C100 C101 1.41(3) .
C101 N100 1.05(3) .
C110 C111 1.41(4) .
C111 N110 1.15(4) .
C120 C121 1.39(3) .
N120 C121 1.19(3) .
N131 C5AA 1.10(4) .
C180 C181 1.55(5) .
C181 N180 1.09(4) .
C140 C6AA 1.68(7) .
N141 C6AA 1.09(7) .
C160 C4WA 1.47(7) .
C160 C3AA 1.43(6) .
N161 C3AA 1.11(3) .
B1 F12 1.21(6) .
B1 F14 1.37(6) .
B1 F11 1.39(5) .
B1 F13 1.43(6) .
B2 F21 1.302(18) .
B2 F22 1.309(18) .
B2 F23 1.326(18) .
B2 F24 1.367(19) .
B3 F31 1.348(19) .
B3 F33 1.352(19) .
B3 F32 1.357(19) .
B3 F34 1.359(19) .
N150 C151 1.24(7) .
C150 C151 1.15(6) .
F41 B4 1.33(2) .
F42 B4 1.33(2) .
F43 B4 1.34(2) .
B5 F51 1.23(2) .
B5 F54 1.23(2) .
B5 F53 1.256(19) .
B5 F52 1.25(2) .
B6 F61 1.395(19) .
B6 F62 1.404(18) .
B6 F64 1.413(19) .
B6 F63 1.422(19) .
B7 F72 1.23(4) .
B7 F72 1.23(4) 2
B7 F71 1.35(6) 2
B7 F71 1.35(6) .
B8 F83 1.30(3) .
B8 F84 1.30(3) .
B8 F82 1.30(3) .
B8 F81 1.31(3) .
B9 F93 1.36(2) .
B9 F92 1.38(2) .
B9 F91 1.40(2) .
B9 F94 1.40(2) .
N4WB C4WA 1.20(7) .
F44 B4 1.35(2) .
C1B C5AA 1.42(5) .
N1A C1A 1.09(3) .
C1A C1C 1.46(3) .
N1BB C1DB 1.1914 .
C1DB C1EB 1.4211 .
N1C C1F 1.1619 .
C1F C1G 1.4543 .
O1DA O1EA 3.38(18) .
