#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:16:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179782 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/78/7007872.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_7007872
loop_
_publ_author_name
'Cotton, F. Albert'
'Chao, Hui'
'Murillo, Carlos A.'
'Wang, Qingsheng'
_publ_section_title
;
 A trimetal chain cocooned by two heptadentate polypyridylamide
 ligands.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5416
_journal_page_last               5422
_journal_paper_doi               10.1039/b612076h
_journal_year                    2006
_chemical_formula_moiety         Ni3(C29H27N9)2(BPh4)2,3CH2Cl2
_chemical_formula_sum            'C109 H100 B2 Cl6 N18 Ni3'
_chemical_formula_weight         2072.52
_chemical_name_common            Ni3(epeptea)2(BPh4)2,3CH2Cl2
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.041(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.186(4)
_cell_length_b                   15.723(3)
_cell_length_c                   28.092(4)
_cell_measurement_reflns_used    17735
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.57
_cell_volume                     10084(3)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_sigmaI/netI    0.1167
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            51917
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.9268
_exptl_absorpt_correction_T_min  0.7958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4304
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1309
_refine_ls_number_reflns         17735
_refine_ls_number_restraints     167
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1563
_refine_ls_R_factor_gt           0.0929
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0930P)²+35.5885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2216
_refine_ls_wR_factor_ref         0.2625
_reflns_number_gt                9880
_reflns_number_total             17735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b612076h.txt
_cod_data_source_block           cif10
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7007872
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 0.21574(4) -0.12965(7) 0.53960(3) 0.0384(3) Uani 1 1 d . . .
Ni2 Ni 0.24923(4) -0.05177(7) 0.47698(3) 0.0363(3) Uani 1 1 d . A .
Ni3 Ni 0.28307(4) 0.02842(7) 0.41520(3) 0.0378(3) Uani 1 1 d . . .
N1 N 0.3036(2) -0.1262(4) 0.57231(18) 0.0395(15) Uani 1 1 d . A .
N2 N 0.3147(2) -0.0130(4) 0.52203(17) 0.0358(15) Uani 1 1 d . . .
N3 N 0.3245(2) 0.1009(5) 0.47108(18) 0.0407(16) Uani 1 1 d . A .
N4 N 0.3280(3) 0.2154(4) 0.41724(19) 0.0510(18) Uani 1 1 d . A .
H4 H 0.3202 0.2695 0.4157 0.061 Uiso 1 1 calc R . .
N5 N 0.3110(2) 0.0971(4) 0.36369(18) 0.0352(14) Uani 1 1 d . A .
N6 N 0.2944(3) -0.0201(5) 0.30925(19) 0.0483(17) Uani 1 1 d . A .
H6 H 0.3140 -0.0461 0.2899 0.058 Uiso 1 1 calc R . .
N7 N 0.2362(2) -0.0537(4) 0.36817(18) 0.0437(17) Uani 1 1 d . A .
N8 N 0.1847(2) -0.0871(5) 0.43009(18) 0.0453(17) Uani 1 1 d . . .
N11 N 0.2053(3) 0.0418(5) 0.49178(19) 0.0472(17) Uani 1 1 d . . .
N12 N 0.2029(3) -0.0129(5) 0.56768(19) 0.0440(16) Uani 1 1 d . A .
N13 N 0.2065(3) -0.0753(5) 0.64549(19) 0.0501(18) Uani 1 1 d . A .
H13 H 0.2235 -0.0649 0.6750 0.060 Uiso 1 1 calc R . .
N14 N 0.1885(2) -0.1964(5) 0.59339(19) 0.0404(16) Uani 1 1 d . A .
N15 N 0.1707(3) -0.3176(5) 0.5433(2) 0.057(2) Uani 1 1 d . A .
H15 H 0.1427 -0.3550 0.5372 0.069 Uiso 1 1 calc R . .
N16 N 0.2319(2) -0.2344(4) 0.50196(18) 0.0430(16) Uani 1 1 d . A .
N17 N 0.2912(2) -0.1482(4) 0.46309(18) 0.0415(16) Uani 1 1 d . . .
N18 N 0.3497(2) -0.0650(4) 0.42348(19) 0.0425(16) Uani 1 1 d . A .
C11 C 0.3264(3) -0.1841(6) 0.6059(2) 0.048(2) Uani 1 1 d . . .
H11 H 0.3023 -0.2290 0.6127 0.057 Uiso 1 1 calc R A .
C12 C 0.3833(3) -0.1808(7) 0.6307(3) 0.061(3) Uani 1 1 d . A .
H12 H 0.3970 -0.2216 0.6545 0.074 Uiso 1 1 calc R . .
C13 C 0.4200(3) -0.1162(6) 0.6199(3) 0.062(3) Uani 1 1 d D . .
C14 C 0.3972(3) -0.0582(6) 0.5849(3) 0.058(2) Uani 1 1 d . A .
H14 H 0.4209 -0.0138 0.5770 0.069 Uiso 1 1 calc R . .
C15 C 0.3384(3) -0.0645(5) 0.5607(2) 0.0389(18) Uani 1 1 d . A .
C16 C 0.4827(3) -0.1113(9) 0.6444(4) 0.111(5) Uani 1 1 d D A .
H16C H 0.5037 -0.1603 0.6342 0.133 Uiso 1 1 calc R . .
H16D H 0.5001 -0.0599 0.6333 0.133 Uiso 1 1 calc R . .
C17 C 0.4916(6) -0.1100(15) 0.6982(4) 0.201(10) Uani 1 1 d D . .
H17A H 0.5313 -0.0917 0.7109 0.302 Uiso 1 1 calc R A .
H17B H 0.4854 -0.1666 0.7101 0.302 Uiso 1 1 calc R . .
H17C H 0.4640 -0.0708 0.7086 0.302 Uiso 1 1 calc R . .
C31 C 0.3320(3) 0.0687(6) 0.5177(2) 0.0405(19) Uani 1 1 d . A .
C32 C 0.3508(3) 0.1225(6) 0.5571(2) 0.051(2) Uani 1 1 d . . .
H32 H 0.3548 0.1017 0.5889 0.062 Uiso 1 1 calc R A .
C33 C 0.3634(4) 0.2057(6) 0.5488(2) 0.055(2) Uani 1 1 d . A .
H33 H 0.3758 0.2419 0.5753 0.066 Uiso 1 1 calc R . .
C34 C 0.3583(4) 0.2382(6) 0.5019(2) 0.055(2) Uani 1 1 d . . .
H34 H 0.3679 0.2948 0.4958 0.066 Uiso 1 1 calc R A .
C35 C 0.3379(3) 0.1810(6) 0.4646(2) 0.045(2) Uani 1 1 d . A .
C51 C 0.3288(3) 0.1761(5) 0.3719(2) 0.0377(18) Uani 1 1 d . . .
C52 C 0.3470(3) 0.2282(6) 0.3368(2) 0.048(2) Uani 1 1 d . A .
H52 H 0.3579 0.2852 0.3434 0.058 Uiso 1 1 calc R . .
C53 C 0.3482(4) 0.1923(6) 0.2917(3) 0.052(2) Uani 1 1 d . . .
H53 H 0.3609 0.2245 0.2673 0.062 Uiso 1 1 calc R A .
C54 C 0.3308(3) 0.1102(6) 0.2832(2) 0.049(2) Uani 1 1 d . A .
H54 H 0.3319 0.0851 0.2530 0.059 Uiso 1 1 calc R . .
C55 C 0.3118(3) 0.0643(5) 0.3189(2) 0.0368(18) Uani 1 1 d . . .
C71 C 0.2515(3) -0.0710(5) 0.3247(2) 0.045(2) Uani 1 1 d . . .
C72 C 0.2266(4) -0.1360(6) 0.2948(2) 0.056(2) Uani 1 1 d . A .
H72 H 0.2379 -0.1455 0.2647 0.068 Uiso 1 1 calc R . .
C73 C 0.1843(4) -0.1873(6) 0.3106(3) 0.064(3) Uani 1 1 d . . .
H73 H 0.1671 -0.2325 0.2913 0.076 Uiso 1 1 calc R A .
C74 C 0.1675(4) -0.1710(6) 0.3553(2) 0.056(2) Uani 1 1 d . A .
H74 H 0.1386 -0.2042 0.3661 0.067 Uiso 1 1 calc R . .
C75 C 0.1946(3) -0.1042(6) 0.3836(2) 0.046(2) Uani 1 1 d . A .
N9 N 0.13474(15) -0.1186(5) 0.49234(13) 0.0502(18) Uani 0.31(3) 1 d PGD A 1
C91 C 0.1324(9) -0.0787(19) 0.4479(5) 0.035(3) Uani 0.31(3) 1 d PGD A 1
C92 C 0.0794(12) -0.073(2) 0.4161(7) 0.077(5) Uani 0.31(3) 1 d PGD A 1
H92 H 0.0778 -0.0457 0.3860 0.092 Uiso 0.31(3) 1 calc PR A 1
C93 C 0.0288(8) -0.106(2) 0.4288(10) 0.124(6) Uani 0.31(3) 1 d PGD A 1
C94 C 0.0312(4) -0.146(3) 0.4733(11) 0.064(6) Uani 0.31(3) 1 d PGD A 1
H94 H -0.0031 -0.1691 0.4819 0.076 Uiso 0.31(3) 1 calc PR A 1
C95 C 0.0841(6) -0.152(2) 0.5050(7) 0.045(4) Uani 0.31(3) 1 d PGD A 1
H95 H 0.0857 -0.1793 0.5351 0.054 Uiso 0.31(3) 1 calc PR A 1
C96 C -0.032(2) -0.103(5) 0.398(3) 0.32(2) Uani 0.31(3) 1 d PD A 1
H96A H -0.0613 -0.0981 0.4190 0.383 Uiso 0.31(3) 1 calc PR A 1
H96B H -0.0391 -0.1557 0.3793 0.383 Uiso 0.31(3) 1 calc PR A 1
C97 C -0.034(5) -0.027(8) 0.365(2) 0.27(2) Uani 0.31(3) 1 d PD A 1
H97A H -0.0743 -0.0165 0.3498 0.402 Uiso 0.31(3) 1 calc PR A 1
H97B H -0.0105 -0.0379 0.3402 0.402 Uiso 0.31(3) 1 calc PR A 1
H97C H -0.0188 0.0228 0.3835 0.402 Uiso 0.31(3) 1 calc PR A 1
N9B N 0.13474(15) -0.1186(5) 0.49234(13) 0.0502(18) Uani 0.69(3) 1 d PD A 2
C91B C 0.1314(4) -0.1098(11) 0.44270(16) 0.035(3) Uani 0.69(3) 1 d PD A 2
C92B C 0.0772(5) -0.0983(14) 0.4132(2) 0.077(5) Uani 0.69(3) 1 d PD A 2
H92B H 0.0750 -0.0919 0.3796 0.092 Uiso 0.69(3) 1 calc PR A 2
C93B C 0.0265(3) -0.0964(12) 0.4332(4) 0.124(6) Uani 0.69(3) 1 d PD A 2
C94B C 0.0301(2) -0.1024(15) 0.4830(5) 0.064(6) Uani 0.69(3) 1 d PD A 2
H94B H -0.0040 -0.0984 0.4967 0.076 Uiso 0.69(3) 1 calc PR A 2
C95B C 0.0842(3) -0.1143(13) 0.5125(3) 0.045(4) Uani 0.69(3) 1 d PD A 2
H95B H 0.0865 -0.1194 0.5461 0.054 Uiso 0.69(3) 1 calc PR A 2
C96B C -0.0322(10) -0.091(2) 0.4008(16) 0.32(2) Uani 0.69(3) 1 d PD A 2
H96C H -0.0634 -0.1037 0.4192 0.383 Uiso 0.69(3) 1 calc PR A 2
H96D H -0.0344 -0.1321 0.3744 0.383 Uiso 0.69(3) 1 calc PR A 2
C97B C -0.039(2) -0.001(3) 0.3806(10) 0.27(2) Uani 0.69(3) 1 d PD A 2
H97D H -0.0767 0.0039 0.3589 0.402 Uiso 0.69(3) 1 calc PR A 2
H97E H -0.0079 0.0116 0.3631 0.402 Uiso 0.69(3) 1 calc PR A 2
H97F H -0.0383 0.0393 0.4070 0.402 Uiso 0.69(3) 1 calc PR A 2
N10 N 0.20597(19) 0.0988(4) 0.41551(16) 0.0470(17) Uani 0.482(15) 1 d PGD A 1
C101 C 0.1777(7) 0.1306(10) 0.3714(3) 0.040(4) Uani 0.482(15) 1 d PGD A 1
H101 H 0.1953 0.1254 0.3438 0.048 Uiso 0.482(15) 1 calc PR A 1
C102 C 0.1236(8) 0.1701(14) 0.3681(8) 0.059(5) Uani 0.482(15) 1 d PGD A 1
H102 H 0.1045 0.1917 0.3383 0.071 Uiso 0.482(15) 1 calc PR A 1
C103 C 0.0976(7) 0.178(2) 0.4089(11) 0.098(6) Uani 0.482(15) 1 d PGD A 1
C104 C 0.1259(9) 0.146(2) 0.4531(9) 0.074(4) Uani 0.482(15) 1 d PGD A 1
H104 H 0.1083 0.1512 0.4807 0.089 Uiso 0.482(15) 1 calc PR A 1
C105 C 0.1800(8) 0.1065(14) 0.4563(4) 0.044(4) Uani 0.482(15) 1 d PGD A 1
C106 C 0.0352(6) 0.2040(17) 0.4083(10) 0.088(5) Uiso 0.482(15) 1 d PD A 1
H10A H 0.0141 0.1599 0.4229 0.106 Uiso 0.482(15) 1 calc PR A 1
H10B H 0.0151 0.2139 0.3751 0.106 Uiso 0.482(15) 1 calc PR A 1
C107 C 0.038(2) 0.286(2) 0.4377(18) 0.240(17) Uiso 0.482(15) 1 d PD A 1
H10C H -0.0009 0.3060 0.4388 0.360 Uiso 0.482(15) 1 calc PR A 1
H10D H 0.0594 0.3289 0.4227 0.360 Uiso 0.482(15) 1 calc PR A 1
H10E H 0.0589 0.2752 0.4703 0.360 Uiso 0.482(15) 1 calc PR A 1
N10B N 0.20597(19) 0.0988(4) 0.41551(16) 0.0470(17) Uani 0.518(15) 1 d PD A 2
C01B C 0.1844(7) 0.1562(9) 0.3791(4) 0.040(4) Uani 0.518(15) 1 d PD A 2
H01B H 0.2050 0.1657 0.3536 0.048 Uiso 0.518(15) 1 calc PR A 2
C02B C 0.1325(9) 0.1995(11) 0.3804(7) 0.059(5) Uani 0.518(15) 1 d PD A 2
H02B H 0.1172 0.2368 0.3552 0.071 Uiso 0.518(15) 1 calc PR A 2
C03B C 0.1031(9) 0.188(2) 0.4191(11) 0.098(6) Uani 0.518(15) 1 d PD A 2
C04B C 0.1254(9) 0.132(2) 0.4561(9) 0.074(4) Uani 0.518(15) 1 d PD A 2
H04B H 0.1062 0.1249 0.4826 0.089 Uiso 0.518(15) 1 calc PR A 2
C05B C 0.1762(7) 0.0861(14) 0.4538(5) 0.044(4) Uani 0.518(15) 1 d PD A 2
C06B C 0.0520(8) 0.2478(15) 0.4190(9) 0.088(5) Uiso 0.518(15) 1 d PD A 2
H06A H 0.0434 0.2520 0.4518 0.106 Uiso 0.518(15) 1 calc PR A 2
H06B H 0.0630 0.3046 0.4093 0.106 Uiso 0.518(15) 1 calc PR A 2
C07B C -0.0026(17) 0.219(3) 0.3851(15) 0.240(17) Uiso 0.518(15) 1 d PD A 2
H07A H -0.0341 0.2591 0.3867 0.360 Uiso 0.518(15) 1 calc PR A 2
H07B H -0.0139 0.1631 0.3946 0.360 Uiso 0.518(15) 1 calc PR A 2
H07C H 0.0052 0.2170 0.3523 0.360 Uiso 0.518(15) 1 calc PR A 2
C121 C 0.1985(3) 0.0584(6) 0.5398(2) 0.0396(19) Uani 1 1 d . A .
C122 C 0.1930(4) 0.1372(6) 0.5586(3) 0.055(2) Uani 1 1 d . . .
H122 H 0.1916 0.1852 0.5385 0.066 Uiso 1 1 calc R A .
C123 C 0.1896(4) 0.1477(7) 0.6074(3) 0.059(2) Uani 1 1 d . A .
H123 H 0.1855 0.2020 0.6203 0.071 Uiso 1 1 calc R . .
C124 C 0.1922(3) 0.0753(6) 0.6363(3) 0.049(2) Uani 1 1 d . . .
H124 H 0.1885 0.0795 0.6690 0.059 Uiso 1 1 calc R A .
C125 C 0.2003(3) -0.0020(6) 0.6161(2) 0.047(2) Uani 1 1 d . A .
C141 C 0.1915(3) -0.1598(6) 0.6380(2) 0.043(2) Uani 1 1 d . . .
C142 C 0.1799(4) -0.2077(7) 0.6772(3) 0.056(2) Uani 1 1 d . A .
H142 H 0.1829 -0.1828 0.7079 0.067 Uiso 1 1 calc R . .
C143 C 0.1643(4) -0.2901(7) 0.6705(3) 0.063(3) Uani 1 1 d . . .
H143 H 0.1558 -0.3224 0.6965 0.075 Uiso 1 1 calc R A .
C144 C 0.1609(3) -0.3276(7) 0.6251(3) 0.059(2) Uani 1 1 d . A .
H144 H 0.1498 -0.3848 0.6200 0.070 Uiso 1 1 calc R . .
C145 C 0.1742(3) -0.2776(6) 0.5878(2) 0.043(2) Uani 1 1 d . . .
C161 C 0.2044(3) -0.3086(6) 0.5058(2) 0.048(2) Uani 1 1 d . . .
C162 C 0.2058(4) -0.3776(6) 0.4752(3) 0.055(2) Uani 1 1 d . A .
H162 H 0.1863 -0.4287 0.4797 0.066 Uiso 1 1 calc R . .
C163 C 0.2371(3) -0.3678(6) 0.4379(3) 0.052(2) Uani 1 1 d . . .
H163 H 0.2380 -0.4124 0.4157 0.062 Uiso 1 1 calc R A .
C164 C 0.2667(3) -0.2941(6) 0.4327(2) 0.049(2) Uani 1 1 d . A .
H164 H 0.2882 -0.2885 0.4074 0.059 Uiso 1 1 calc R . .
C165 C 0.2650(3) -0.2264(5) 0.4655(2) 0.0337(17) Uani 1 1 d . A .
C181 C 0.3418(3) -0.1419(5) 0.4433(2) 0.0385(19) Uani 1 1 d . A .
C182 C 0.3834(3) -0.2056(6) 0.4446(2) 0.048(2) Uani 1 1 d . . .
H182 H 0.3782 -0.2565 0.4608 0.058 Uiso 1 1 calc R A .
C183 C 0.4322(3) -0.1970(6) 0.4229(3) 0.051(2) Uani 1 1 d . A .
C184 C 0.4392(4) -0.1174(7) 0.4017(3) 0.062(3) Uani 1 1 d . . .
H184 H 0.4712 -0.1083 0.3859 0.075 Uiso 1 1 calc R A .
C185 C 0.4000(4) -0.0532(7) 0.4038(3) 0.060(3) Uani 1 1 d . A .
H185 H 0.4073 0.0006 0.3916 0.072 Uiso 1 1 calc R . .
C186 C 0.4739(4) -0.2696(7) 0.4216(3) 0.067(3) Uani 1 1 d . . .
H18A H 0.4858 -0.2920 0.4544 0.080 Uiso 1 1 calc R A .
H18B H 0.5090 -0.2487 0.4104 0.080 Uiso 1 1 calc R . .
C187 C 0.4466(4) -0.3415(7) 0.3882(3) 0.077(3) Uani 1 1 d . A .
H18C H 0.4747 -0.3874 0.3888 0.116 Uiso 1 1 calc R . .
H18D H 0.4359 -0.3201 0.3555 0.116 Uiso 1 1 calc R . .
H18E H 0.4119 -0.3626 0.3992 0.116 Uiso 1 1 calc R . .
B1 B 0.3341(4) 0.4599(6) 0.6416(3) 0.043(2) Uani 1 1 d . . .
C201 C 0.2629(3) 0.4582(6) 0.6267(3) 0.053(2) Uani 1 1 d . . .
C202 C 0.2255(4) 0.4548(8) 0.6607(3) 0.083(4) Uani 1 1 d . . .
H202 H 0.2423 0.4586 0.6936 0.100 Uiso 1 1 calc R . .
C203 C 0.1653(4) 0.4462(8) 0.6490(4) 0.094(4) Uani 1 1 d . . .
H203 H 0.1422 0.4460 0.6734 0.113 Uiso 1 1 calc R . .
C204 C 0.1392(5) 0.4379(9) 0.6009(5) 0.106(5) Uani 1 1 d . . .
H204 H 0.0986 0.4292 0.5925 0.127 Uiso 1 1 calc R . .
C205 C 0.1734(4) 0.4426(8) 0.5653(4) 0.091(4) Uani 1 1 d . . .
H205 H 0.1560 0.4391 0.5325 0.110 Uiso 1 1 calc R . .
C206 C 0.2331(4) 0.4523(6) 0.5781(3) 0.067(3) Uani 1 1 d . . .
H206 H 0.2554 0.4553 0.5533 0.081 Uiso 1 1 calc R . .
C207 C 0.3531(3) 0.5331(5) 0.6839(3) 0.045(2) Uani 1 1 d . . .
C208 C 0.3190(4) 0.6051(6) 0.6874(3) 0.053(2) Uani 1 1 d . . .
H208 H 0.2822 0.6085 0.6671 0.064 Uiso 1 1 calc R . .
C209 C 0.3356(4) 0.6714(7) 0.7187(3) 0.063(3) Uani 1 1 d . . .
H209 H 0.3112 0.7193 0.7183 0.076 Uiso 1 1 calc R . .
C210 C 0.3883(4) 0.6682(7) 0.7510(3) 0.066(3) Uani 1 1 d . . .
H210 H 0.4000 0.7132 0.7725 0.079 Uiso 1 1 calc R . .
C211 C 0.4225(4) 0.5977(7) 0.7505(3) 0.076(3) Uani 1 1 d . . .
H211 H 0.4577 0.5933 0.7727 0.091 Uiso 1 1 calc R . .
C212 C 0.4061(4) 0.5323(6) 0.7177(3) 0.064(3) Uani 1 1 d . . .
H212 H 0.4313 0.4854 0.7179 0.076 Uiso 1 1 calc R . .
C213 C 0.3627(3) 0.4933(6) 0.5941(2) 0.044(2) Uani 1 1 d . . .
C214 C 0.3519(4) 0.5749(7) 0.5763(3) 0.065(3) Uani 1 1 d . . .
H214 H 0.3282 0.6102 0.5918 0.077 Uiso 1 1 calc R . .
C215 C 0.3737(4) 0.6089(7) 0.5368(3) 0.073(3) Uani 1 1 d . . .
H215 H 0.3655 0.6653 0.5269 0.087 Uiso 1 1 calc R . .
C216 C 0.4072(4) 0.5574(8) 0.5131(3) 0.069(3) Uani 1 1 d . . .
H216 H 0.4216 0.5780 0.4861 0.083 Uiso 1 1 calc R . .
C217 C 0.4196(4) 0.4769(7) 0.5287(3) 0.063(3) Uani 1 1 d . . .
H217 H 0.4433 0.4425 0.5127 0.076 Uiso 1 1 calc R . .
C218 C 0.3974(3) 0.4441(6) 0.5686(3) 0.050(2) Uani 1 1 d . . .
H218 H 0.4061 0.3877 0.5784 0.061 Uiso 1 1 calc R . .
C219 C 0.3584(3) 0.3644(5) 0.6585(2) 0.0402(19) Uani 1 1 d . . .
C220 C 0.4179(4) 0.3435(6) 0.6706(2) 0.049(2) Uani 1 1 d . . .
H220 H 0.4455 0.3870 0.6693 0.059 Uiso 1 1 calc R . .
C221 C 0.4389(4) 0.2628(6) 0.6842(3) 0.056(2) Uani 1 1 d . . .
H221 H 0.4794 0.2526 0.6917 0.067 Uiso 1 1 calc R . .
C222 C 0.3993(4) 0.1971(6) 0.6866(3) 0.056(2) Uani 1 1 d . . .
H222 H 0.4127 0.1426 0.6968 0.068 Uiso 1 1 calc R . .
C223 C 0.3404(4) 0.2128(6) 0.6738(3) 0.055(2) Uani 1 1 d . . .
H223 H 0.3133 0.1684 0.6738 0.066 Uiso 1 1 calc R . .
C224 C 0.3210(4) 0.2941(6) 0.6608(2) 0.048(2) Uani 1 1 d . . .
H224 H 0.2804 0.3032 0.6531 0.058 Uiso 1 1 calc R . .
B2 B 0.1895(3) 0.4652(5) 0.3016(2) 0.053(3) Uani 1 1 d D . .
C225 C 0.1366(3) 0.5373(5) 0.3007(3) 0.077(3) Uani 0.15(2) 1 d PGD B 1
C226 C 0.116(2) 0.599(3) 0.3292(15) 0.098(6) Uani 0.15(2) 1 d PGD B 1
H226 H 0.1317 0.6021 0.3624 0.118 Uiso 0.15(2) 1 calc PR B 1
C227 C 0.073(3) 0.656(4) 0.309(3) 0.151(10) Uani 0.15(2) 1 d PGD B 1
H227 H 0.0597 0.6978 0.3279 0.181 Uiso 0.15(2) 1 calc PR B 1
C228 C 0.051(2) 0.652(4) 0.259(3) 0.143(11) Uani 0.15(2) 1 d PGD B 1
H228 H 0.0216 0.6901 0.2455 0.172 Uiso 0.15(2) 1 calc PR B 1
C229 C 0.071(2) 0.590(5) 0.2310(17) 0.124(7) Uani 0.15(2) 1 d PGD B 1
H229 H 0.0556 0.5868 0.1978 0.149 Uiso 0.15(2) 1 calc PR B 1
C230 C 0.1139(18) 0.533(3) 0.2516(5) 0.078(4) Uani 0.15(2) 1 d PGD B 1
H230 H 0.1276 0.4911 0.2324 0.093 Uiso 0.15(2) 1 calc PR B 1
C25B C 0.1366(3) 0.5373(5) 0.3007(3) 0.077(3) Uani 0.85(2) 1 d PD B 2
C26B C 0.1178(5) 0.5647(9) 0.3425(3) 0.098(6) Uani 0.85(2) 1 d PD B 2
H26B H 0.1328 0.5391 0.3724 0.118 Uiso 0.85(2) 1 calc PR B 2
C27B C 0.0768(7) 0.6297(11) 0.3403(6) 0.151(10) Uani 0.85(2) 1 d PD B 2
H27B H 0.0629 0.6465 0.3683 0.181 Uiso 0.85(2) 1 calc PR B 2
C28B C 0.0564(6) 0.6699(8) 0.2965(7) 0.143(11) Uani 0.85(2) 1 d PD B 2
H28B H 0.0317 0.7176 0.2954 0.172 Uiso 0.85(2) 1 calc PR B 2
C29B C 0.0726(5) 0.6395(9) 0.2543(5) 0.124(7) Uani 0.85(2) 1 d PD B 2
H29B H 0.0557 0.6625 0.2242 0.149 Uiso 0.85(2) 1 calc PR B 2
C30B C 0.1140(4) 0.5749(8) 0.2566(3) 0.078(4) Uani 0.85(2) 1 d PD B 2
H30B H 0.1267 0.5566 0.2283 0.093 Uiso 0.85(2) 1 calc PR B 2
C231 C 0.1685(10) 0.3772(11) 0.2703(8) 0.049(2) Uani 0.395(11) 1 d PGD B 1
C232 C 0.1089(9) 0.3593(10) 0.2639(6) 0.052(4) Uani 0.395(11) 1 d PGD B 1
H232 H 0.0823 0.4022 0.2687 0.062 Uiso 0.395(11) 1 calc PR B 1
C233 C 0.0888(8) 0.2781(12) 0.2504(7) 0.078(4) Uani 0.395(11) 1 d PGD B 1
H233 H 0.0485 0.2660 0.2460 0.094 Uiso 0.395(11) 1 calc PR B 1
C234 C 0.1282(11) 0.2147(8) 0.2432(8) 0.080(5) Uani 0.395(11) 1 d PGD B 1
H234 H 0.1146 0.1598 0.2341 0.096 Uiso 0.395(11) 1 calc PR B 1
C235 C 0.1878(10) 0.2326(13) 0.2497(9) 0.085(4) Uani 0.395(11) 1 d PGD B 1
H235 H 0.2145 0.1897 0.2449 0.102 Uiso 0.395(11) 1 calc PR B 1
C236 C 0.2079(7) 0.3138(17) 0.2632(10) 0.051(4) Uani 0.395(11) 1 d PGD B 1
H236 H 0.2482 0.3259 0.2675 0.061 Uiso 0.395(11) 1 calc PR B 1
C31B C 0.1619(7) 0.3752(8) 0.2719(5) 0.049(2) Uani 0.605(11) 1 d PD B 2
C32B C 0.1073(6) 0.3758(7) 0.2421(5) 0.052(4) Uani 0.605(11) 1 d PD B 2
H32B H 0.0833 0.4242 0.2408 0.062 Uiso 0.605(11) 1 calc PR B 2
C33B C 0.0882(5) 0.3049(8) 0.2142(6) 0.078(4) Uani 0.605(11) 1 d PD B 2
H33B H 0.0508 0.3046 0.1948 0.094 Uiso 0.605(11) 1 calc PR B 2
C34B C 0.1245(7) 0.2343(7) 0.2149(6) 0.080(5) Uani 0.605(11) 1 d PD B 2
H34B H 0.1123 0.1873 0.1950 0.096 Uiso 0.605(11) 1 calc PR B 2
C35B C 0.1788(7) 0.2334(10) 0.2450(7) 0.085(4) Uani 0.605(11) 1 d PD B 2
H35B H 0.2027 0.1849 0.2464 0.102 Uiso 0.605(11) 1 calc PR B 2
C36B C 0.1977(5) 0.3041(11) 0.2731(5) 0.051(4) Uani 0.605(11) 1 d PD B 2
H36B H 0.2348 0.3039 0.2930 0.061 Uiso 0.605(11) 1 calc PR B 2
C237 C 0.2432(3) 0.5133(6) 0.2795(3) 0.050(2) Uani 1 1 d D B .
C238 C 0.2776(4) 0.4764(7) 0.2490(3) 0.064(3) Uani 1 1 d . . .
H238 H 0.2686 0.4212 0.2371 0.077 Uiso 1 1 calc R B .
C239 C 0.3252(4) 0.5197(8) 0.2357(4) 0.075(3) Uani 1 1 d . B .
H239 H 0.3473 0.4932 0.2149 0.090 Uiso 1 1 calc R . .
C240 C 0.3397(4) 0.5989(8) 0.2522(4) 0.075(3) Uani 1 1 d . . .
H240 H 0.3717 0.6276 0.2431 0.089 Uiso 1 1 calc R B .
C241 C 0.3063(4) 0.6374(7) 0.2831(3) 0.067(3) Uani 1 1 d . B .
H241 H 0.3158 0.6923 0.2951 0.081 Uiso 1 1 calc R . .
C242 C 0.2600(4) 0.5956(6) 0.2958(3) 0.059(2) Uani 1 1 d . . .
H242 H 0.2381 0.6231 0.3164 0.070 Uiso 1 1 calc R B .
C243 C 0.2156(3) 0.4337(5) 0.35796(17) 0.078(3) Uani 0.77(5) 1 d PGD B 1
C244 C 0.2749(3) 0.4408(12) 0.3771(5) 0.067(4) Uani 0.77(5) 1 d PGD B 1
H244 H 0.3013 0.4598 0.3576 0.081 Uiso 0.77(5) 1 calc PR B 1
C245 C 0.2950(6) 0.4199(13) 0.4253(5) 0.094(5) Uani 0.77(5) 1 d PGD B 1
H245 H 0.3351 0.4248 0.4382 0.113 Uiso 0.77(5) 1 calc PR B 1
C246 C 0.2559(8) 0.3919(15) 0.4542(2) 0.130(7) Uani 0.77(5) 1 d PGD B 1
H246 H 0.2696 0.3778 0.4867 0.155 Uiso 0.77(5) 1 calc PR B 1
C247 C 0.1967(7) 0.385(2) 0.4350(6) 0.137(10) Uani 0.77(5) 1 d PGD B 1
H247 H 0.1703 0.3658 0.4545 0.165 Uiso 0.77(5) 1 calc PR B 1
C248 C 0.1765(4) 0.4056(16) 0.3869(5) 0.116(7) Uani 0.77(5) 1 d PGD B 1
H248 H 0.1365 0.4008 0.3739 0.139 Uiso 0.77(5) 1 calc PR B 1
C43B C 0.2156(3) 0.4337(5) 0.35796(17) 0.078(3) Uani 0.23(5) 1 d PD B 2
C44B C 0.2703(9) 0.454(3) 0.3845(9) 0.067(4) Uani 0.23(5) 1 d PD B 2
H44B H 0.2967 0.4867 0.3705 0.081 Uiso 0.23(5) 1 calc PR B 2
C45B C 0.2859(14) 0.425(5) 0.4317(9) 0.094(5) Uani 0.23(5) 1 d PD B 2
H45B H 0.3221 0.4404 0.4502 0.113 Uiso 0.23(5) 1 calc PR B 2
C46B C 0.2479(16) 0.373(4) 0.4516(9) 0.130(7) Uani 0.23(5) 1 d PD B 2
H46B H 0.2574 0.3555 0.4841 0.155 Uiso 0.23(5) 1 calc PR B 2
C47B C 0.196(2) 0.346(4) 0.4233(13) 0.137(10) Uani 0.23(5) 1 d PD B 2
H47B H 0.1720 0.3057 0.4356 0.165 Uiso 0.23(5) 1 calc PR B 2
C48B C 0.1791(17) 0.378(4) 0.3769(13) 0.116(7) Uani 0.23(5) 1 d PD B 2
H48B H 0.1431 0.3613 0.3582 0.139 Uiso 0.23(5) 1 calc PR B 2
Cl1 Cl 0.4693(2) 0.3268(4) 0.41767(14) 0.1304(19) Uani 0.848(4) 1 d PD C 1
C1S C 0.4941(5) 0.3884(11) 0.3746(4) 0.128(6) Uani 0.848(4) 1 d PD C 1
H1S1 H 0.5204 0.3536 0.3589 0.154 Uiso 0.848(4) 1 calc PR C 1
H1S2 H 0.5174 0.4351 0.3912 0.154 Uiso 0.848(4) 1 calc PR C 1
Cl2 Cl 0.4415(2) 0.4316(4) 0.33012(19) 0.141(2) Uani 0.848(4) 1 d PD C 1
Cl1B Cl 0.4368(11) 0.414(2) 0.4041(8) 0.1304(19) Uani 0.152(4) 1 d PD C 2
C1SB C 0.4933(13) 0.400(7) 0.372(2) 0.128(6) Uani 0.152(4) 1 d PD C 2
H1S3 H 0.5237 0.3655 0.3921 0.154 Uiso 0.152(4) 1 calc PR C 2
H1S4 H 0.5104 0.4556 0.3678 0.154 Uiso 0.152(4) 1 calc PR C 2
Cl2B Cl 0.4755(11) 0.352(2) 0.3165(8) 0.141(2) Uani 0.152(4) 1 d PD C 2
Cl3 Cl 0.0784(6) -0.0394(11) 0.2625(4) 0.313(9) Uani 0.691(11) 1 d PD D 1
C2S C 0.0241(6) -0.0165(11) 0.2143(4) 0.119(7) Uani 0.691(11) 1 d PD D 1
H2S1 H 0.0265 0.0442 0.2069 0.143 Uiso 0.691(11) 1 calc PR D 1
H2S2 H -0.0138 -0.0260 0.2244 0.143 Uiso 0.691(11) 1 calc PR D 1
Cl4 Cl 0.0247(4) -0.0728(10) 0.1618(5) 0.257(7) Uani 0.691(11) 1 d PD D 1
Cl3B Cl 0.0753(14) 0.0182(19) 0.2776(11) 0.313(9) Uani 0.309(11) 1 d PD D 2
C2SB C 0.056(2) -0.0858(17) 0.2634(10) 0.119(7) Uani 0.309(11) 1 d PD D 2
H2S3 H 0.0885 -0.1224 0.2789 0.143 Uiso 0.309(11) 1 calc PR D 2
H2S4 H 0.0218 -0.0998 0.2775 0.143 Uiso 0.309(11) 1 calc PR D 2
Cl4B Cl 0.0414(10) -0.111(2) 0.2028(12) 0.257(7) Uani 0.309(11) 1 d PD D 2
Cl5 Cl 0.0419(3) -0.4281(6) 0.4779(4) 0.156(4) Uani 0.50 1 d PD . .
C3S C 0.0407(7) -0.3261(10) 0.4553(11) 0.21(2) Uani 0.50 1 d PD . .
H3S1 H 0.0707 -0.3219 0.4348 0.257 Uiso 0.50 1 calc PR . .
H3S2 H 0.0519 -0.2870 0.4826 0.257 Uiso 0.50 1 calc PR . .
Cl6 Cl -0.0247(6) -0.2916(7) 0.4223(6) 0.270(8) Uani 0.50 1 d PD . .
Cl7 Cl 0.5261(7) -0.0517(8) 0.5028(6) 0.180(3) Uani 0.50 1 d PDU . .
C4S C 0.4745(9) 0.0281(10) 0.4971(8) 0.101(5) Uani 0.50 1 d PDU . .
H4S1 H 0.4706 0.0470 0.5297 0.121 Uiso 0.50 1 calc PR . .
H4S2 H 0.4367 0.0037 0.4823 0.121 Uiso 0.50 1 calc PR . .
Cl8 Cl 0.4870(5) 0.1165(7) 0.4641(4) 0.180(3) Uani 0.50 1 d PDU . .
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'
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N16 Ni1 N14 94.5(3) . . ?
N16 Ni1 N12 170.2(2) . . ?
N14 Ni1 N12 95.3(3) . . ?
N16 Ni1 N1 89.8(2) . . ?
N14 Ni1 N1 95.3(2) . . ?
N12 Ni1 N1 90.2(2) . . ?
N16 Ni1 N9 87.9(2) . . ?
N14 Ni1 N9 98.8(2) . . ?
N12 Ni1 N9 89.7(2) . . ?
N1 Ni1 N9 165.9(2) . . ?
N16 Ni1 Ni2 85.34(17) . . ?
N14 Ni1 Ni2 179.15(17) . . ?
N12 Ni1 Ni2 84.93(17) . . ?
N1 Ni1 Ni2 83.85(16) . . ?
N9 Ni1 Ni2 82.06(13) . . ?
N11 Ni2 N17 177.8(3) . . ?
N11 Ni2 N8 89.5(3) . . ?
N17 Ni2 N8 89.7(3) . . ?
N11 Ni2 N2 90.1(3) . . ?
N17 Ni2 N2 90.8(3) . . ?
N8 Ni2 N2 177.6(3) . . ?
N11 Ni2 Ni1 88.85(18) . . ?
N17 Ni2 Ni1 89.19(18) . . ?
N8 Ni2 Ni1 92.46(17) . . ?
N2 Ni2 Ni1 89.91(17) . . ?
N11 Ni2 Ni3 90.39(18) . . ?
N17 Ni2 Ni3 91.57(18) . . ?
N8 Ni2 Ni3 88.25(17) . . ?
N2 Ni2 Ni3 89.37(17) . . ?
Ni1 Ni2 Ni3 178.96(6) . . ?
N5 Ni3 N7 94.4(2) . . ?
N5 Ni3 N3 95.0(2) . . ?
N7 Ni3 N3 170.6(2) . . ?
N5 Ni3 N10 95.8(2) . . ?
N7 Ni3 N10 88.7(2) . . ?
N3 Ni3 N10 89.4(2) . . ?
N5 Ni3 N18 97.6(2) . . ?
N7 Ni3 N18 85.8(2) . . ?
N3 Ni3 N18 93.8(2) . . ?
N10 Ni3 N18 165.8(2) . . ?
N5 Ni3 Ni2 179.23(19) . . ?
N7 Ni3 Ni2 86.02(17) . . ?
N3 Ni3 Ni2 84.60(17) . . ?
N10 Ni3 Ni2 83.53(13) . . ?
N18 Ni3 Ni2 83.06(16) . . ?
C15 N1 C11 118.6(6) . . ?
C15 N1 Ni1 119.8(5) . . ?
C11 N1 Ni1 121.6(5) . . ?
C31 N2 C15 122.7(6) . . ?
C31 N2 Ni2 117.3(4) . . ?
C15 N2 Ni2 119.6(5) . . ?
C35 N3 C31 119.1(6) . . ?
C35 N3 Ni3 121.2(4) . . ?
C31 N3 Ni3 119.1(5) . . ?
C35 N4 C51 130.7(7) . . ?
C35 N4 H4 114.7 . . ?
C51 N4 H4 114.7 . . ?
C51 N5 C55 117.6(6) . . ?
C51 N5 Ni3 121.0(4) . . ?
C55 N5 Ni3 121.4(5) . . ?
C55 N6 C71 132.5(7) . . ?
C55 N6 H6 113.7 . . ?
C71 N6 H6 113.7 . . ?
C71 N7 C75 118.3(6) . . ?
C71 N7 Ni3 121.4(5) . . ?
C75 N7 Ni3 119.3(4) . . ?
C91B N8 C75 119.3(6) . . ?
C91B N8 C91 21.1(12) . . ?
C75 N8 C91 130.5(9) . . ?
C91B N8 Ni2 121.8(4) . . ?
C75 N8 Ni2 118.0(4) . . ?
C91 N8 Ni2 110.7(9) . . ?
C05B N11 C121 122.4(9) . . ?
C05B N11 C105 12.8(19) . . ?
C121 N11 C105 114.9(7) . . ?
C05B N11 Ni2 116.4(8) . . ?
C121 N11 Ni2 120.9(5) . . ?
C105 N11 Ni2 124.0(5) . . ?
C121 N12 C125 116.9(7) . . ?
C121 N12 Ni1 121.3(5) . . ?
C125 N12 Ni1 121.8(6) . . ?
C141 N13 C125 134.5(6) . . ?
C141 N13 H13 112.8 . . ?
C125 N13 H13 112.8 . . ?
C145 N14 C141 119.1(6) . . ?
C145 N14 Ni1 121.1(5) . . ?
C141 N14 Ni1 119.4(6) . . ?
C145 N15 C161 131.9(7) . . ?
C145 N15 H15 114.1 . . ?
C161 N15 H15 114.1 . . ?
C161 N16 C165 118.0(7) . . ?
C161 N16 Ni1 122.0(5) . . ?
C165 N16 Ni1 119.2(5) . . ?
C165 N17 C181 119.7(7) . . ?
C165 N17 Ni2 117.4(4) . . ?
C181 N17 Ni2 122.0(6) . . ?
C181 N18 C185 117.8(7) . . ?
C181 N18 Ni3 121.0(5) . . ?
C185 N18 Ni3 120.8(6) . . ?
N1 C11 C12 123.4(8) . . ?
N1 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C11 C12 C13 119.0(8) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 117.7(7) . . ?
C14 C13 C16 121.1(8) . . ?
C12 C13 C16 121.3(8) . . ?
C13 C14 C15 121.0(8) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
N1 C15 N2 116.1(6) . . ?
N1 C15 C14 120.3(7) . . ?
N2 C15 C14 123.4(7) . . ?
C17 C16 C13 114.8(9) . . ?
C17 C16 H16C 108.6 . . ?
C13 C16 H16C 108.6 . . ?
C17 C16 H16D 108.6 . . ?
C13 C16 H16D 108.6 . . ?
H16C C16 H16D 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C31 N3 116.1(6) . . ?
N2 C31 C32 123.9(6) . . ?
N3 C31 C32 119.7(8) . . ?
C33 C32 C31 119.3(7) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 121.5(7) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C35 115.7(8) . . ?
C33 C34 H34 122.1 . . ?
C35 C34 H34 122.1 . . ?
N3 C35 C34 124.6(7) . . ?
N3 C35 N4 119.4(6) . . ?
C34 C35 N4 115.8(8) . . ?
N5 C51 C52 123.6(6) . . ?
N5 C51 N4 120.9(6) . . ?
C52 C51 N4 115.5(7) . . ?
C53 C52 C51 117.3(8) . . ?
C53 C52 H52 121.3 . . ?
C51 C52 H52 121.3 . . ?
C54 C53 C52 119.5(7) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C53 C54 C55 119.7(7) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
N5 C55 C54 122.3(7) . . ?
N5 C55 N6 119.3(6) . . ?
C54 C55 N6 118.4(6) . . ?
N7 C71 C72 123.3(7) . . ?
N7 C71 N6 118.3(7) . . ?
C72 C71 N6 118.5(6) . . ?
C71 C72 C73 118.3(7) . . ?
C71 C72 H72 120.9 . . ?
C73 C72 H72 120.9 . . ?
C74 C73 C72 119.9(8) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C75 C74 C73 118.6(7) . . ?
C75 C74 H74 120.7 . . ?
C73 C74 H74 120.7 . . ?
N7 C75 N8 115.0(6) . . ?
N7 C75 C74 121.7(7) . . ?
N8 C75 C74 123.2(7) . . ?
C91 N9 C95 120.0 . . ?
C91 N9 Ni1 119.6(8) . . ?
C95 N9 Ni1 120.4(8) . . ?
C92 C91 N9 120.0 . . ?
C92 C91 N8 120.1(11) . . ?
N9 C91 N8 112.2(15) . . ?
C91 C92 C93 120.0 . . ?
C91 C92 H92 120.0 . . ?
C93 C92 H92 120.0 . . ?
C94 C93 C92 120.0 . . ?
C94 C93 C96 114(4) . . ?
C92 C93 C96 126(4) . . ?
C93 C94 C95 120.0 . . ?
C93 C94 H94 120.0 . . ?
C95 C94 H94 120.0 . . ?
C94 C95 N9 120.0 . . ?
C94 C95 H95 120.0 . . ?
N9 C95 H95 120.0 . . ?
C93 C96 C97 107.9(8) . . ?
C93 C96 H96A 110.1 . . ?
C97 C96 H96A 110.1 . . ?
C93 C96 H96B 110.1 . . ?
C97 C96 H96B 110.1 . . ?
H96A C96 H96B 108.4 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C92B C91B N8 124.4(7) . . ?
C93B C92B C91B 120.03(13) . . ?
C93B C92B H92B 120.0 . . ?
C91B C92B H92B 120.0 . . ?
C92B C93B C94B 119.99(13) . . ?
C92B C93B C96B 120(2) . . ?
C94B C93B C96B 120(2) . . ?
C95B C94B C93B 119.91(13) . . ?
C95B C94B H94B 120.0 . . ?
C93B C94B H94B 120.0 . . ?
C94B C95B H95B 120.0 . . ?
C93B C96B C97B 107.9(10) . . ?
C93B C96B H96C 110.1 . . ?
C97B C96B H96C 110.1 . . ?
C93B C96B H96D 110.1 . . ?
C97B C96B H96D 110.1 . . ?
H96C C96B H96D 108.4 . . ?
C96B C97B H97D 109.5 . . ?
C96B C97B H97E 109.5 . . ?
H97D C97B H97E 109.5 . . ?
C96B C97B H97F 109.5 . . ?
H97D C97B H97F 109.5 . . ?
H97E C97B H97F 109.5 . . ?
C101 N10 C105 120.0 . . ?
C101 N10 Ni3 117.0(7) . . ?
C105 N10 Ni3 122.6(7) . . ?
C102 C101 N10 120.0 . . ?
C102 C101 H101 120.0 . . ?
N10 C101 H101 120.0 . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 C106 114(2) . . ?
C102 C103 C106 125(2) . . ?
C103 C104 C105 120.0 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 H104 120.0 . . ?
C104 C105 N10 120.0 . . ?
C104 C105 N11 127.1(10) . . ?
N10 C105 N11 108.6(10) . . ?
C103 C106 C107 106(3) . . ?
C103 C106 H10A 110.6 . . ?
C107 C106 H10A 110.6 . . ?
C103 C106 H10B 110.6 . . ?
C107 C106 H10B 110.6 . . ?
H10A C106 H10B 108.8 . . ?
C106 C107 H10C 109.5 . . ?
C106 C107 H10D 109.5 . . ?
H10C C107 H10D 109.5 . . ?
C106 C107 H10E 109.5 . . ?
H10C C107 H10E 109.5 . . ?
H10D C107 H10E 109.5 . . ?
C02B C01B H01B 120.0 . . ?
C01B C02B C03B 119.97(13) . . ?
C01B C02B H02B 120.0 . . ?
C03B C02B H02B 120.0 . . ?
C04B C03B C02B 119.93(13) . . ?
C04B C03B C06B 126(2) . . ?
C02B C03B C06B 114(2) . . ?
C05B C04B C03B 120.05(13) . . ?
C05B C04B H04B 120.0 . . ?
C03B C04B H04B 120.0 . . ?
N11 C05B C04B 122.8(10) . . ?
C07B C06B C03B 113(3) . . ?
C07B C06B H06A 109.1 . . ?
C03B C06B H06A 109.1 . . ?
C07B C06B H06B 109.1 . . ?
C03B C06B H06B 109.1 . . ?
H06A C06B H06B 107.8 . . ?
C06B C07B H07A 109.5 . . ?
C06B C07B H07B 109.5 . . ?
H07A C07B H07B 109.5 . . ?
C06B C07B H07C 109.5 . . ?
H07A C07B H07C 109.5 . . ?
H07B C07B H07C 109.5 . . ?
N12 C121 C122 121.9(6) . . ?
N12 C121 N11 112.9(7) . . ?
C122 C121 N11 125.0(7) . . ?
C121 C122 C123 120.9(8) . . ?
C121 C122 H122 119.5 . . ?
C123 C122 H122 119.5 . . ?
C124 C123 C122 118.2(9) . . ?
C124 C123 H123 120.9 . . ?
C122 C123 H123 120.9 . . ?
C125 C124 C123 118.6(7) . . ?
C125 C124 H124 120.7 . . ?
C123 C124 H124 120.7 . . ?
C124 C125 N12 123.5(8) . . ?
C124 C125 N13 119.3(6) . . ?
N12 C125 N13 117.2(8) . . ?
N14 C141 N13 121.0(7) . . ?
N14 C141 C142 120.5(8) . . ?
N13 C141 C142 118.5(7) . . ?
C143 C142 C141 119.4(8) . . ?
C143 C142 H142 120.3 . . ?
C141 C142 H142 120.3 . . ?
C142 C143 C144 120.4(8) . . ?
C142 C143 H143 119.8 . . ?
C144 C143 H143 119.8 . . ?
C145 C144 C143 117.8(9) . . ?
C145 C144 H144 121.1 . . ?
C143 C144 H144 121.1 . . ?
N14 C145 C144 122.8(7) . . ?
N14 C145 N15 121.2(6) . . ?
C144 C145 N15 116.0(8) . . ?
N16 C161 C162 124.5(7) . . ?
N16 C161 N15 118.4(8) . . ?
C162 C161 N15 117.1(8) . . ?
C163 C162 C161 117.0(8) . . ?
C163 C162 H162 121.5 . . ?
C161 C162 H162 121.5 . . ?
C164 C163 C162 120.9(8) . . ?
C164 C163 H163 119.5 . . ?
C162 C163 H163 119.5 . . ?
C163 C164 C165 119.8(7) . . ?
C163 C164 H164 120.1 . . ?
C165 C164 H164 120.1 . . ?
N17 C165 N16 115.0(6) . . ?
N17 C165 C164 125.2(6) . . ?
N16 C165 C164 119.7(7) . . ?
N18 C181 N17 114.4(7) . . ?
N18 C181 C182 120.6(6) . . ?
N17 C181 C182 124.9(7) . . ?
C183 C182 C181 122.6(8) . . ?
C183 C182 H182 118.7 . . ?
C181 C182 H182 118.7 . . ?
C182 C183 C184 115.8(8) . . ?
C182 C183 C186 121.1(8) . . ?
C184 C183 C186 123.0(7) . . ?
C185 C184 C183 120.9(7) . . ?
C185 C184 H184 119.6 . . ?
C183 C184 H184 119.6 . . ?
C184 C185 N18 122.0(9) . . ?
C184 C185 H185 119.0 . . ?
N18 C185 H185 119.0 . . ?
C183 C186 C187 112.2(7) . . ?
C183 C186 H18A 109.2 . . ?
C187 C186 H18A 109.2 . . ?
C183 C186 H18B 109.2 . . ?
C187 C186 H18B 109.2 . . ?
H18A C186 H18B 107.9 . . ?
C186 C187 H18C 109.5 . . ?
C186 C187 H18D 109.5 . . ?
H18C C187 H18D 109.5 . . ?
C186 C187 H18E 109.5 . . ?
H18C C187 H18E 109.5 . . ?
H18D C187 H18E 109.5 . . ?
C201 B1 C219 109.8(7) . . ?
C201 B1 C207 109.0(7) . . ?
C219 B1 C207 113.1(6) . . ?
C201 B1 C213 108.9(6) . . ?
C219 B1 C213 110.7(6) . . ?
C207 B1 C213 105.1(6) . . ?
C202 C201 C206 113.5(8) . . ?
C202 C201 B1 123.1(7) . . ?
C206 C201 B1 123.2(7) . . ?
C203 C202 C201 124.2(9) . . ?
C203 C202 H202 117.9 . . ?
C201 C202 H202 117.9 . . ?
C202 C203 C204 119.3(10) . . ?
C202 C203 H203 120.3 . . ?
C204 C203 H203 120.3 . . ?
C205 C204 C203 119.6(10) . . ?
C205 C204 H204 120.2 . . ?
C203 C204 H204 120.2 . . ?
C206 C205 C204 119.6(10) . . ?
C206 C205 H205 120.2 . . ?
C204 C205 H205 120.2 . . ?
C205 C206 C201 123.8(9) . . ?
C205 C206 H206 118.1 . . ?
C201 C206 H206 118.1 . . ?
C208 C207 C212 113.4(8) . . ?
C208 C207 B1 122.0(7) . . ?
C212 C207 B1 124.4(7) . . ?
C209 C208 C207 124.1(8) . . ?
C209 C208 H208 118.0 . . ?
C207 C208 H208 118.0 . . ?
C208 C209 C210 120.5(9) . . ?
C208 C209 H209 119.8 . . ?
C210 C209 H209 119.8 . . ?
C211 C210 C209 117.9(9) . . ?
C211 C210 H210 121.0 . . ?
C209 C210 H210 121.0 . . ?
C210 C211 C212 121.1(9) . . ?
C210 C211 H211 119.4 . . ?
C212 C211 H211 119.4 . . ?
C211 C212 C207 122.9(9) . . ?
C211 C212 H212 118.6 . . ?
C207 C212 H212 118.6 . . ?
C214 C213 C218 114.2(7) . . ?
C214 C213 B1 120.5(7) . . ?
C218 C213 B1 125.3(7) . . ?
C213 C214 C215 125.0(9) . . ?
C213 C214 H214 117.5 . . ?
C215 C214 H214 117.5 . . ?
C216 C215 C214 118.1(10) . . ?
C216 C215 H215 120.9 . . ?
C214 C215 H215 120.9 . . ?
C217 C216 C215 120.0(8) . . ?
C217 C216 H216 120.0 . . ?
C215 C216 H216 120.0 . . ?
C216 C217 C218 120.9(9) . . ?
C216 C217 H217 119.6 . . ?
C218 C217 H217 119.6 . . ?
C213 C218 C217 121.8(9) . . ?
C213 C218 H218 119.1 . . ?
C217 C218 H218 119.1 . . ?
C220 C219 C224 113.0(8) . . ?
C220 C219 B1 123.9(7) . . ?
C224 C219 B1 123.1(7) . . ?
C221 C220 C219 124.3(8) . . ?
C221 C220 H220 117.8 . . ?
C219 C220 H220 117.8 . . ?
C220 C221 C222 119.3(8) . . ?
C220 C221 H221 120.4 . . ?
C222 C221 H221 120.4 . . ?
C223 C222 C221 119.2(9) . . ?
C223 C222 H222 120.4 . . ?
C221 C222 H222 120.4 . . ?
C222 C223 C224 119.9(9) . . ?
C222 C223 H223 120.0 . . ?
C224 C223 H223 120.0 . . ?
C223 C224 C219 124.2(8) . . ?
C223 C224 H224 117.9 . . ?
C219 C224 H224 117.9 . . ?
C231 B2 C237 110.4(9) . . ?
C231 B2 C225 114.3(11) . . ?
C237 B2 C225 106.4(6) . . ?
C231 B2 C243 106.1(9) . . ?
C237 B2 C243 108.5(5) . . ?
C225 B2 C243 111.1(6) . . ?
C231 B2 C31B 5.6(14) . . ?
C237 B2 C31B 115.7(9) . . ?
C225 B2 C31B 110.1(7) . . ?
C243 B2 C31B 105.1(7) . . ?
C226 C225 C230 120.0 . . ?
C226 C225 B2 142(2) . . ?
C230 C225 B2 97(2) . . ?
C225 C226 C227 120.0 . . ?
C225 C226 H226 120.0 . . ?
C227 C226 H226 120.0 . . ?
C226 C227 C228 120.0 . . ?
C226 C227 H227 120.0 . . ?
C228 C227 H227 120.0 . . ?
C229 C228 C227 120.0 . . ?
C229 C228 H228 120.0 . . ?
C227 C228 H228 120.0 . . ?
C230 C229 C228 120.0 . . ?
C230 C229 H229 120.0 . . ?
C228 C229 H229 120.0 . . ?
C229 C230 C225 120.0 . . ?
C229 C230 H230 120.0 . . ?
C225 C230 H230 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C26B C27B C28B 120.0(3) . . ?
C26B C27B H27B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C29B C28B C27B 119.8(3) . . ?
C29B C28B H28B 120.1 . . ?
C27B C28B H28B 120.1 . . ?
C30B C29B C28B 119.9(3) . . ?
C30B C29B H29B 120.1 . . ?
C28B C29B H29B 120.1 . . ?
C29B C30B H30B 119.9 . . ?
C232 C231 C236 120.0 . . ?
C232 C231 B2 115.4(15) . . ?
C236 C231 B2 122.2(15) . . ?
C233 C232 C231 120.0 . . ?
C233 C232 H232 120.0 . . ?
C231 C232 H232 120.0 . . ?
C232 C233 C234 120.0 . . ?
C232 C233 H233 120.0 . . ?
C234 C233 H233 120.0 . . ?
C233 C234 C235 120.0 . . ?
C233 C234 H234 120.0 . . ?
C235 C234 H234 120.0 . . ?
C234 C235 C236 120.0 . . ?
C234 C235 H235 120.0 . . ?
C236 C235 H235 120.0 . . ?
C235 C236 C231 120.0 . . ?
C235 C236 H236 120.0 . . ?
C231 C236 H236 120.0 . . ?
C32B C31B C36B 119.89(13) . . ?
C32B C31B B2 120.8(9) . . ?
C36B C31B B2 118.8(9) . . ?
C33B C32B C31B 120.05(13) . . ?
C33B C32B H32B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C32B C33B C34B 120.01(13) . . ?
C32B C33B H33B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C35B C34B C33B 119.92(14) . . ?
C35B C34B H34B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C36B C35B C34B 120.02(13) . . ?
C36B C35B H35B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C35B C36B C31B 120.05(13) . . ?
C35B C36B H36B 120.0 . . ?
C31B C36B H36B 120.0 . . ?
C238 C237 C242 115.3(8) . . ?
C238 C237 B2 125.8(8) . . ?
C242 C237 B2 118.7(7) . . ?
C237 C238 C239 121.5(9) . . ?
C237 C238 H238 119.3 . . ?
C239 C238 H238 119.3 . . ?
C240 C239 C238 121.2(9) . . ?
C240 C239 H239 119.4 . . ?
C238 C239 H239 119.4 . . ?
C239 C240 C241 118.6(10) . . ?
C239 C240 H240 120.7 . . ?
C241 C240 H240 120.7 . . ?
C242 C241 C240 120.2(10) . . ?
C242 C241 H241 119.9 . . ?
C240 C241 H241 119.9 . . ?
C241 C242 C237 123.2(9) . . ?
C241 C242 H242 118.4 . . ?
C237 C242 H242 118.4 . . ?
C244 C243 C248 120.0 . . ?
C244 C243 B2 121.0(6) . . ?
C248 C243 B2 118.9(6) . . ?
C245 C244 C243 120.0 . . ?
C245 C244 H244 120.0 . . ?
C243 C244 H244 120.0 . . ?
C244 C245 C246 120.0 . . ?
C244 C245 H245 120.0 . . ?
C246 C245 H245 120.0 . . ?
C245 C246 C247 120.0 . . ?
C245 C246 H246 120.0 . . ?
C247 C246 H246 120.0 . . ?
C248 C247 C246 120.0 . . ?
C248 C247 H247 120.0 . . ?
C246 C247 H247 120.0 . . ?
C247 C248 C243 120.0 . . ?
C247 C248 H248 120.0 . . ?
C243 C248 H248 120.0 . . ?
C45B C44B H44B 120.0 . . ?
C46B C45B C44B 119.93(15) . . ?
C46B C45B H45B 120.0 . . ?
C44B C45B H45B 120.0 . . ?
C47B C46B C45B 119.91(18) . . ?
C47B C46B H46B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C46B C47B C48B 119.92(18) . . ?
C46B C47B H47B 120.0 . . ?
C48B C47B H47B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
Cl1 C1S Cl2 116.7(6) . . ?
Cl1 C1S H1S1 108.1 . . ?
Cl2 C1S H1S1 108.1 . . ?
Cl1 C1S H1S2 108.1 . . ?
Cl2 C1S H1S2 108.1 . . ?
H1S1 C1S H1S2 107.3 . . ?
Cl1B C1SB Cl2B 116.4(8) . . ?
Cl1B C1SB H1S3 108.2 . . ?
Cl2B C1SB H1S3 108.2 . . ?
Cl1B C1SB H1S4 108.2 . . ?
Cl2B C1SB H1S4 108.2 . . ?
H1S3 C1SB H1S4 107.3 . . ?
Cl3 C2S Cl4 116.9(7) . . ?
Cl3 C2S H2S1 108.1 . . ?
Cl4 C2S H2S1 108.1 . . ?
Cl3 C2S H2S2 108.1 . . ?
Cl4 C2S H2S2 108.1 . . ?
H2S1 C2S H2S2 107.3 . . ?
Cl4B C2SB Cl3B 116.6(8) . . ?
Cl4B C2SB H2S3 108.2 . . ?
Cl3B C2SB H2S3 108.2 . . ?
Cl4B C2SB H2S4 108.2 . . ?
Cl3B C2SB H2S4 108.2 . . ?
H2S3 C2SB H2S4 107.3 . . ?
Cl5 C3S Cl6 116.6(8) . . ?
Cl5 C3S H3S1 108.2 . . ?
Cl6 C3S H3S1 108.2 . . ?
Cl5 C3S H3S2 108.2 . . ?
Cl6 C3S H3S2 108.2 . . ?
H3S1 C3S H3S2 107.3 . . ?
C4S Cl7 Cl8 133(5) 3_656 3_656 ?
C4S Cl7 C4S 41(5) 3_656 . ?
Cl8 Cl7 C4S 110.5(9) 3_656 . ?
C4S Cl7 Cl7 34(4) 3_656 3_656 ?
Cl8 Cl7 Cl7 115.2(13) 3_656 3_656 ?
C4S Cl7 Cl7 7.0(9) . 3_656 ?
Cl7 C4S Cl8 117.2(8) . . ?
Cl7 C4S H4S1 108.0 . . ?
Cl8 C4S H4S1 108.0 . . ?
Cl7 C4S H4S2 108.0 . . ?
Cl8 C4S H4S2 108.0 . . ?
H4S1 C4S H4S2 107.2 . . ?
Cl7 Cl8 C4S 9.0(13) 3_656 . ?
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 N16 2.027(7) . ?
Ni1 N14 2.030(6) . ?
Ni1 N12 2.040(7) . ?
Ni1 N1 2.084(5) . ?
Ni1 N9 2.110(3) . ?
Ni1 Ni2 2.3819(12) . ?
Ni2 N11 1.876(7) . ?
Ni2 N17 1.880(7) . ?
Ni2 N8 1.896(5) . ?
Ni2 N2 1.900(5) . ?
Ni2 Ni3 2.3858(12) . ?
Ni3 N5 2.001(6) . ?
Ni3 N7 2.023(6) . ?
Ni3 N3 2.040(6) . ?
Ni3 N10 2.103(4) . ?
Ni3 N18 2.115(7) . ?
N1 C15 1.337(9) . ?
N1 C11 1.351(9) . ?
N2 C31 1.357(10) . ?
N2 C15 1.389(9) . ?
N3 C35 1.316(10) . ?
N3 C31 1.387(8) . ?
N4 C35 1.417(9) . ?
N4 C51 1.420(9) . ?
N4 H4 0.8700 . ?
N5 C51 1.317(9) . ?
N5 C55 1.362(8) . ?
N6 C55 1.400(10) . ?
N6 C71 1.403(9) . ?
N6 H6 0.8700 . ?
N7 C71 1.357(9) . ?
N7 C75 1.377(9) . ?
N8 C91B 1.390(11) . ?
N8 C75 1.393(9) . ?
N8 C91 1.40(2) . ?
N11 C05B 1.352(15) . ?
N11 C121 1.409(9) . ?
N11 C105 1.472(17) . ?
N12 C121 1.362(10) . ?
N12 C125 1.382(8) . ?
N13 C141 1.381(10) . ?
N13 C125 1.411(10) . ?
N13 H13 0.8700 . ?
N14 C145 1.321(10) . ?
N14 C141 1.370(9) . ?
N15 C145 1.390(9) . ?
N15 C161 1.422(9) . ?
N15 H15 0.8700 . ?
N16 C161 1.343(10) . ?
N16 C165 1.389(8) . ?
N17 C165 1.379(9) . ?
N17 C181 1.385(9) . ?
N18 C181 1.357(9) . ?
N18 C185 1.387(9) . ?
C11 C12 1.381(10) . ?
C11 H11 0.9400 . ?
C12 C13 1.393(12) . ?
C12 H12 0.9400 . ?
C13 C14 1.377(11) . ?
C13 C16 1.496(5) . ?
C14 C15 1.418(10) . ?
C14 H14 0.9400 . ?
C16 C17 1.490(9) . ?
C16 H16C 0.9800 . ?
C16 H16D 0.9800 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C31 C32 1.402(10) . ?
C32 C33 1.369(12) . ?
C32 H32 0.9400 . ?
C33 C34 1.399(10) . ?
C33 H33 0.9400 . ?
C34 C35 1.400(10) . ?
C34 H34 0.9400 . ?
C51 C52 1.401(10) . ?
C52 C53 1.391(10) . ?
C52 H52 0.9400 . ?
C53 C54 1.361(11) . ?
C53 H53 0.9400 . ?
C54 C55 1.370(10) . ?
C54 H54 0.9400 . ?
C71 C72 1.382(11) . ?
C72 C73 1.402(11) . ?
C72 H72 0.9400 . ?
C73 C74 1.401(11) . ?
C73 H73 0.9400 . ?
C74 C75 1.397(11) . ?
C74 H74 0.9400 . ?
N9 C91 1.3900 . ?
N9 C95 1.3900 . ?
C91 C92 1.3900 . ?
C92 C93 1.3900 . ?
C92 H92 0.9400 . ?
C93 C94 1.3900 . ?
C93 C96 1.508(7) . ?
C94 C95 1.3900 . ?
C94 H94 0.9400 . ?
C95 H95 0.9400 . ?
C96 C97 1.521(7) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 H97C 0.9700 . ?
C91B C92B 1.3902(10) . ?
C92B C93B 1.3900(10) . ?
C92B H92B 0.9400 . ?
C93B C94B 1.3902(10) . ?
C93B C96B 1.502(12) . ?
C94B C95B 1.3899(10) . ?
C94B H94B 0.9400 . ?
C95B H95B 0.9400 . ?
C96B C97B 1.524(7) . ?
C96B H96C 0.9800 . ?
C96B H96D 0.9800 . ?
C97B H97D 0.9700 . ?
C97B H97E 0.9700 . ?
C97B H97F 0.9700 . ?
N10 C101 1.3900 . ?
N10 C105 1.3900 . ?
C101 C102 1.3900 . ?
C101 H101 0.9400 . ?
C102 C103 1.3900 . ?
C102 H102 0.9400 . ?
C103 C104 1.3900 . ?
C103 C106 1.502(10) . ?
C104 C105 1.3900 . ?
C104 H104 0.9400 . ?
C106 C107 1.527(10) . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C107 H10C 0.9700 . ?
C107 H10D 0.9700 . ?
C107 H10E 0.9700 . ?
C01B C02B 1.3899(10) . ?
C01B H01B 0.9400 . ?
C02B C03B 1.3902(10) . ?
C02B H02B 0.9400 . ?
C03B C04B 1.3901(10) . ?
C03B C06B 1.516(10) . ?
C04B C05B 1.3900(10) . ?
C04B H04B 0.9400 . ?
C06B C07B 1.513(10) . ?
C06B H06A 0.9800 . ?
C06B H06B 0.9800 . ?
C07B H07A 0.9700 . ?
C07B H07B 0.9700 . ?
C07B H07C 0.9700 . ?
C121 C122 1.362(11) . ?
C122 C123 1.396(11) . ?
C122 H122 0.9400 . ?
C123 C124 1.393(12) . ?
C123 H123 0.9400 . ?
C124 C125 1.368(12) . ?
C124 H124 0.9400 . ?
C141 C142 1.397(10) . ?
C142 C143 1.349(13) . ?
C142 H142 0.9400 . ?
C143 C144 1.393(12) . ?
C143 H143 0.9400 . ?
C144 C145 1.387(10) . ?
C144 H144 0.9400 . ?
C161 C162 1.388(12) . ?
C162 C163 1.385(11) . ?
C162 H162 0.9400 . ?
C163 C164 1.368(11) . ?
C163 H163 0.9400 . ?
C164 C165 1.413(10) . ?
C164 H164 0.9400 . ?
C181 C182 1.387(11) . ?
C182 C183 1.382(10) . ?
C182 H182 0.9400 . ?
C183 C184 1.407(12) . ?
C183 C186 1.499(12) . ?
C184 C185 1.366(12) . ?
C184 H184 0.9400 . ?
C185 H185 0.9400 . ?
C186 C187 1.534(13) . ?
C186 H18A 0.9800 . ?
C186 H18B 0.9800 . ?
C187 H18C 0.9700 . ?
C187 H18D 0.9700 . ?
C187 H18E 0.9700 . ?
B1 C201 1.632(12) . ?
B1 C219 1.643(12) . ?
B1 C207 1.657(12) . ?
B1 C213 1.673(11) . ?
C201 C202 1.398(11) . ?
C201 C206 1.422(11) . ?
C202 C203 1.384(12) . ?
C202 H202 0.9400 . ?
C203 C204 1.388(16) . ?
C203 H203 0.9400 . ?
C204 C205 1.380(16) . ?
C204 H204 0.9400 . ?
C205 C206 1.377(13) . ?
C205 H205 0.9400 . ?
C206 H206 0.9400 . ?
C207 C208 1.395(11) . ?
C207 C212 1.415(11) . ?
C208 C209 1.377(12) . ?
C208 H208 0.9400 . ?
C209 C210 1.389(12) . ?
C209 H209 0.9400 . ?
C210 C211 1.365(13) . ?
C210 H210 0.9400 . ?
C211 C212 1.388(12) . ?
C211 H211 0.9400 . ?
C212 H212 0.9400 . ?
C213 C214 1.385(12) . ?
C213 C218 1.400(11) . ?
C214 C215 1.401(12) . ?
C214 H214 0.9400 . ?
C215 C216 1.373(14) . ?
C215 H215 0.9400 . ?
C216 C217 1.352(13) . ?
C216 H216 0.9400 . ?
C217 C218 1.410(11) . ?
C217 H217 0.9400 . ?
C218 H218 0.9400 . ?
C219 C220 1.402(10) . ?
C219 C224 1.413(11) . ?
C220 C221 1.389(12) . ?
C220 H220 0.9400 . ?
C221 C222 1.392(12) . ?
C221 H221 0.9400 . ?
C222 C223 1.372(12) . ?
C222 H222 0.9400 . ?
C223 C224 1.383(12) . ?
C223 H223 0.9400 . ?
C224 H224 0.9400 . ?
B2 C231 1.665(6) . ?
B2 C237 1.666(5) . ?
B2 C225 1.667(5) . ?
B2 C243 1.670(5) . ?
B2 C31B 1.709(15) . ?
C225 C226 1.3900 . ?
C225 C230 1.3900 . ?
C226 C227 1.3900 . ?
C226 H226 0.9400 . ?
C227 C228 1.3900 . ?
C227 H227 0.9400 . ?
C228 C229 1.3900 . ?
C228 H228 0.9400 . ?
C229 C230 1.3900 . ?
C229 H229 0.9400 . ?
C230 H230 0.9400 . ?
C26B C27B 1.3900(19) . ?
C26B H26B 0.9400 . ?
C27B C28B 1.3905(19) . ?
C27B H27B 0.9400 . ?
C28B C29B 1.3904(19) . ?
C28B H28B 0.9400 . ?
C29B C30B 1.3898(19) . ?
C29B H29B 0.9400 . ?
C30B H30B 0.9400 . ?
C231 C232 1.3900 . ?
C231 C236 1.3900 . ?
C232 C233 1.3900 . ?
C232 H232 0.9400 . ?
C233 C234 1.3900 . ?
C233 H233 0.9400 . ?
C234 C235 1.3900 . ?
C234 H234 0.9400 . ?
C235 C236 1.3900 . ?
C235 H235 0.9400 . ?
C236 H236 0.9400 . ?
C31B C32B 1.3902(10) . ?
C31B C36B 1.3902(10) . ?
C32B C33B 1.3899(10) . ?
C32B H32B 0.9400 . ?
C33B C34B 1.3901(10) . ?
C33B H33B 0.9400 . ?
C34B C35B 1.3901(10) . ?
C34B H34B 0.9400 . ?
C35B C36B 1.3900(10) . ?
C35B H35B 0.9400 . ?
C36B H36B 0.9400 . ?
C237 C238 1.395(11) . ?
C237 C242 1.405(12) . ?
C238 C239 1.402(13) . ?
C238 H238 0.9400 . ?
C239 C240 1.352(14) . ?
C239 H239 0.9400 . ?
C240 C241 1.399(13) . ?
C240 H240 0.9400 . ?
C241 C242 1.357(12) . ?
C241 H241 0.9400 . ?
C242 H242 0.9400 . ?
C243 C244 1.3900 . ?
C243 C248 1.3900 . ?
C244 C245 1.3900 . ?
C244 H244 0.9400 . ?
C245 C246 1.3900 . ?
C245 H245 0.9400 . ?
C246 C247 1.3900 . ?
C246 H246 0.9400 . ?
C247 C248 1.3900 . ?
C247 H247 0.9400 . ?
C248 H248 0.9400 . ?
C44B C45B 1.3902(10) . ?
C44B H44B 0.9400 . ?
C45B C46B 1.3902(10) . ?
C45B H45B 0.9400 . ?
C46B C47B 1.3902(11) . ?
C46B H46B 0.9400 . ?
C47B C48B 1.3903(10) . ?
C47B H47B 0.9400 . ?
C48B H48B 0.9400 . ?
Cl1 C1S 1.725(6) . ?
C1S Cl2 1.725(6) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
Cl1B C1SB 1.724(6) . ?
C1SB Cl2B 1.724(6) . ?
C1SB H1S3 0.9800 . ?
C1SB H1S4 0.9800 . ?
Cl3 C2S 1.719(7) . ?
C2S Cl4 1.721(7) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
Cl3B C2SB 1.722(7) . ?
C2SB Cl4B 1.722(7) . ?
C2SB H2S3 0.9800 . ?
C2SB H2S4 0.9800 . ?
Cl5 C3S 1.722(7) . ?
C3S Cl6 1.722(7) . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
Cl7 C4S 0.37(3) 3_656 ?
Cl7 Cl8 1.448(17) 3_656 ?
Cl7 C4S 1.723(6) . ?
Cl7 Cl7 2.02(3) 3_656 ?
C4S Cl8 1.724(6) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
Cl8 Cl7 1.448(17) 3_656 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ni1 Ni3 N3 -48.3(3) . . . . ?
N7 Ni3 Ni1 N9 -46.2(3) . . . . ?
N10 Ni3 Ni1 N12 -47.5(2) . . . . ?
N16 Ni1 Ni3 N18 -43.9(2) . . . . ?
