#------------------------------------------------------------------------------
#$Date: 2019-11-26 16:40:10 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243650 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/94/4089465.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_4089465
loop_
_publ_author_name
'Harkness, Michael B.'
'Alvarado, Edwin'
'Badaj, Anna C.'
'Skrela, Barbara C.'
'Fan, Louie'
'Lavoie, Gino G.'
_publ_section_title
;
 Coordination and Reactivity Study of Group 4 and 10 Transition Metal
 Complexes ofN-Imidazol-2-ylidene-N′-p-tolylureate and Thioureate
 Ligands
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              3309
_journal_paper_doi               10.1021/om400220v
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C58 H62 N8 Ni S2, C4 H10 O'
_chemical_formula_sum            'C62 H72 N8 Ni O S2'
_chemical_formula_weight         1068.11
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.840(3)
_cell_angle_beta                 93.540(3)
_cell_angle_gamma                110.670(3)
_cell_formula_units_Z            2
_cell_length_a                   11.5188(14)
_cell_length_b                   15.159(2)
_cell_length_c                   17.772(2)
_cell_measurement_reflns_used    49184
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      1.45
_cell_volume                     2864.8(6)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'CAMERON (Watkin, Prout & Pearce, 1996)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Bruker Triumph'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49175
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (sheldrick, 1996)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         13097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0641P)²+1.8489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1337
_reflns_number_gt                9906
_reflns_number_total             13097
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om400220v_si_002.cif
_cod_data_source_block           d1337
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2864.7(6)
_cod_database_code               4089465
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1A Ni 0.5000 0.0000 0.0000 0.02456(10) Uani 1 2 d S
Ni1B Ni 0.0000 0.5000 0.5000 0.03027(11) Uani 1 2 d S
S1A S 0.36350(5) -0.07657(4) 0.07260(3) 0.02831(13) Uani 1 1 d .
S1B S 0.10546(6) 0.49776(4) 0.39932(3) 0.03557(15) Uani 1 1 d .
N4A N 0.37792(18) -0.14965(14) 0.24563(11) 0.0324(4) Uani 1 1 d .
N2B N -0.01329(19) 0.30614(13) 0.33836(11) 0.0347(5) Uani 1 1 d .
N1B N -0.05096(19) 0.37083(13) 0.45671(11) 0.0325(4) Uani 1 1 d .
N3A N 0.33973(18) -0.29539(13) 0.19236(11) 0.0316(4) Uani 1 1 d .
N1A N 0.57390(16) -0.07796(12) 0.04703(10) 0.0234(4) Uani 1 1 d .
N3B N 0.1767(2) 0.30987(16) 0.28564(13) 0.0459(6) Uani 1 1 d .
N2A N 0.48853(16) -0.17794(12) 0.13760(10) 0.0249(4) Uani 1 1 d .
N4B N 0.0219(2) 0.31052(16) 0.20841(12) 0.0452(6) Uani 1 1 d .
C2B C -0.1241(2) 0.28240(15) 0.47680(12) 0.0294(5) Uani 1 1 d .
C1A C 0.48690(19) -0.11549(14) 0.09165(12) 0.0227(4) Uani 1 1 d .
C3A C 0.7368(2) -0.09353(15) -0.02611(13) 0.0277(5) Uani 1 1 d .
H3A H 0.6966 -0.0808 -0.0682 0.033 Uiso 1 1 calc R
C2A C 0.68496(19) -0.09661(14) 0.04255(12) 0.0228(4) Uani 1 1 d .
C12A C 0.3322(2) -0.37499(16) 0.13696(13) 0.0321(5) Uani 1 1 d .
C5B C -0.2676(3) 0.10612(16) 0.51874(13) 0.0365(6) Uani 1 1 d .
C22A C 0.5545(2) -0.00289(16) 0.29402(13) 0.0321(5) Uani 1 1 d .
C23B C -0.3096(3) 0.2170(2) 0.13231(17) 0.0568(8) Uani 1 1 d .
H23B H -0.3751 0.1586 0.1193 0.068 Uiso 1 1 calc R
C8B C -0.3443(3) 0.01099(19) 0.53982(17) 0.0517(8) Uani 1 1 d .
H8B1 H -0.3741 -0.0355 0.4946 0.078 Uiso 1 1 calc R
H8B2 H -0.4141 0.0165 0.5642 0.078 Uiso 1 1 calc R
H8B3 H -0.2936 -0.0086 0.5741 0.078 Uiso 1 1 calc R
C7A C 0.7480(2) -0.11548(16) 0.10429(13) 0.0301(5) Uani 1 1 d .
H7A H 0.7161 -0.1176 0.1511 0.036 Uiso 1 1 calc R
C13A C 0.2379(2) -0.40491(18) 0.07623(14) 0.0392(6) Uani 1 1 d .
C10B C 0.2117(3) 0.3071(2) 0.21185(18) 0.0612(9) Uani 1 1 d .
H10B H 0.2875 0.3055 0.1980 0.073 Uiso 1 1 calc R
C24B C -0.3301(3) 0.2990(2) 0.12180(18) 0.0594(8) Uani 1 1 d .
C20B C 0.0868(3) 0.1314(2) 0.3416(2) 0.0683(10) Uani 1 1 d .
H20A H 0.0808 0.0746 0.3626 0.102 Uiso 1 1 calc R
H20B H 0.0964 0.1222 0.2883 0.102 Uiso 1 1 calc R
H20C H 0.0122 0.1448 0.3480 0.102 Uiso 1 1 calc R
C14A C 0.2280(3) -0.48619(19) 0.02646(15) 0.0488(7) Uani 1 1 d .
H14A H 0.1645 -0.5090 -0.0138 0.059 Uiso 1 1 calc R
C17B C 0.1983(3) 0.2141(2) 0.3826(2) 0.0541(8) Uani 1 1 d .
C25B C -0.2317(3) 0.3863(2) 0.14273(16) 0.0554(8) Uani 1 1 d .
H25B H -0.2453 0.4422 0.1372 0.066 Uiso 1 1 calc R
C23A C 0.6020(3) 0.09639(17) 0.31103(14) 0.0375(6) Uani 1 1 d .
H23A H 0.6854 0.1275 0.3304 0.045 Uiso 1 1 calc R
C9A C 0.4052(2) -0.20315(15) 0.18667(12) 0.0269(4) Uani 1 1 d .
C4B C -0.3137(2) 0.17870(18) 0.51649(15) 0.0404(6) Uani 1 1 d .
H4B H -0.3943 0.1687 0.5288 0.049 Uiso 1 1 calc R
C11B C 0.1186(3) 0.3072(2) 0.16547(18) 0.0618(9) Uani 1 1 d .
H11B H 0.1171 0.3055 0.1129 0.074 Uiso 1 1 calc R
C1B C 0.0080(2) 0.37699(15) 0.39483(13) 0.0306(5) Uani 1 1 d .
C18B C 0.3997(3) 0.4650(2) 0.35086(19) 0.0583(8) Uani 1 1 d .
H18A H 0.4744 0.5087 0.3810 0.087 Uiso 1 1 calc R
H18B H 0.3377 0.4938 0.3491 0.087 Uiso 1 1 calc R
H18C H 0.4180 0.4498 0.3000 0.087 Uiso 1 1 calc R
C3B C -0.2432(2) 0.26609(17) 0.49632(14) 0.0350(5) Uani 1 1 d .
H3B H -0.2765 0.3138 0.4960 0.042 Uiso 1 1 calc R
C5A C 0.9101(2) -0.12861(16) 0.02800(14) 0.0303(5) Uani 1 1 d .
C12B C 0.2431(3) 0.3001(2) 0.35253(17) 0.0472(7) Uani 1 1 d .
C8A C 1.0296(2) -0.1473(2) 0.02092(17) 0.0434(6) Uani 1 1 d .
H8A1 H 1.0866 -0.1166 0.0660 0.065 Uiso 1 1 calc R
H8A2 H 1.0664 -0.1224 -0.0227 0.065 Uiso 1 1 calc R
H8A3 H 1.0116 -0.2147 0.0150 0.065 Uiso 1 1 calc R
C26A C 0.3504(2) 0.00329(19) 0.25581(14) 0.0393(6) Uani 1 1 d .
C21A C 0.4293(2) -0.04738(16) 0.26499(13) 0.0311(5) Uani 1 1 d .
C25A C 0.4029(3) 0.1020(2) 0.27388(15) 0.0449(7) Uani 1 1 d .
H25A H 0.3521 0.1372 0.2683 0.054 Uiso 1 1 calc R
C4A C 0.8476(2) -0.10912(16) -0.03288(14) 0.0315(5) Uani 1 1 d .
H4A H 0.8805 -0.1064 -0.0794 0.038 Uiso 1 1 calc R
C22B C -0.1950(3) 0.21832(19) 0.16156(15) 0.0485(7) Uani 1 1 d .
C27B C -0.1754(3) 0.1285(2) 0.1744(2) 0.0642(10) Uani 1 1 d .
H27A H -0.1069 0.1237 0.1483 0.096 Uiso 1 1 calc R
H27B H -0.2497 0.0746 0.1551 0.096 Uiso 1 1 calc R
H27C H -0.1571 0.1296 0.2280 0.096 Uiso 1 1 calc R
C15B C 0.3659(3) 0.2832(2) 0.4863(2) 0.0586(8) Uani 1 1 d .
C6A C 0.8586(2) -0.13119(17) 0.09617(14) 0.0338(5) Uani 1 1 d .
H6A H 0.8993 -0.1439 0.1380 0.041 Uiso 1 1 calc R
C19A C 0.2953(4) -0.6226(2) -0.0195(2) 0.0793(13) Uani 1 1 d .
H19A H 0.3746 -0.6169 -0.0368 0.119 Uiso 1 1 calc R
H19B H 0.2362 -0.6299 -0.0624 0.119 Uiso 1 1 calc R
H19C H 0.2663 -0.6774 0.0061 0.119 Uiso 1 1 calc R
C9B C 0.0595(2) 0.31290(16) 0.28251(14) 0.0379(6) Uani 1 1 d .
C11A C 0.2953(2) -0.21102(19) 0.28746(15) 0.0424(6) Uani 1 1 d .
H11A H 0.2622 -0.1928 0.3304 0.051 Uiso 1 1 calc R
C10A C 0.2722(2) -0.30017(19) 0.25507(14) 0.0420(6) Uani 1 1 d .
H10A H 0.2205 -0.3554 0.2713 0.050 Uiso 1 1 calc R
C27A C 0.6363(3) -0.05819(18) 0.30917(14) 0.0379(6) Uani 1 1 d .
H27D H 0.5928 -0.1100 0.3353 0.057 Uiso 1 1 calc R
H27E H 0.7115 -0.0170 0.3402 0.057 Uiso 1 1 calc R
H27F H 0.6568 -0.0830 0.2617 0.057 Uiso 1 1 calc R
C13B C 0.3512(3) 0.3752(2) 0.38603(18) 0.0494(7) Uani 1 1 d .
C7B C -0.0760(3) 0.21069(18) 0.48078(16) 0.0405(6) Uani 1 1 d .
H7B H 0.0052 0.2210 0.4697 0.049 Uiso 1 1 calc R
C17A C 0.4187(3) -0.41870(17) 0.14623(15) 0.0400(6) Uani 1 1 d .
C6B C -0.1476(3) 0.12428(18) 0.50100(15) 0.0420(6) Uani 1 1 d .
H6B H -0.1137 0.0771 0.5026 0.050 Uiso 1 1 calc R
C29A C 0.2139(3) -0.0451(2) 0.22948(18) 0.0529(7) Uani 1 1 d .
H29A H 0.2001 -0.1037 0.1966 0.079 Uiso 1 1 calc R
H29B H 0.1858 -0.0041 0.2021 0.079 Uiso 1 1 calc R
H29C H 0.1685 -0.0584 0.2729 0.079 Uiso 1 1 calc R
C19B C 0.4277(4) 0.2760(3) 0.5611(2) 0.0714(10) Uani 1 1 d .
H19D H 0.5155 0.3125 0.5651 0.107 Uiso 1 1 calc R
H19E H 0.4151 0.2104 0.5638 0.107 Uiso 1 1 calc R
H19F H 0.3918 0.3004 0.6022 0.107 Uiso 1 1 calc R
C21B C -0.0985(3) 0.30713(19) 0.17965(14) 0.0435(7) Uani 1 1 d .
C15A C 0.3094(3) -0.53419(19) 0.03490(17) 0.0519(8) Uani 1 1 d .
C26B C -0.1157(3) 0.39181(19) 0.17120(14) 0.0476(7) Uani 1 1 d .
C16B C 0.2603(3) 0.2088(2) 0.4495(2) 0.0589(9) Uani 1 1 d .
H16B H 0.2304 0.1532 0.4711 0.071 Uiso 1 1 calc R
C29B C -0.0099(3) 0.4865(2) 0.19259(18) 0.0591(9) Uani 1 1 d .
H29D H -0.0359 0.5362 0.1780 0.089 Uiso 1 1 calc R
H29E H 0.0605 0.4856 0.1667 0.089 Uiso 1 1 calc R
H29F H 0.0133 0.4982 0.2467 0.089 Uiso 1 1 calc R
C28B C -0.4538(4) 0.2962(3) 0.0888(3) 0.0886(13) Uani 1 1 d .
H28A H -0.5035 0.2323 0.0654 0.133 Uiso 1 1 calc R
H28B H -0.4418 0.3381 0.0511 0.133 Uiso 1 1 calc R
H28C H -0.4958 0.3164 0.1286 0.133 Uiso 1 1 calc R
C18A C 0.1553(3) -0.3503(2) 0.06332(18) 0.0524(7) Uani 1 1 d .
H18D H 0.1166 -0.3423 0.1087 0.079 Uiso 1 1 calc R
H18E H 0.0919 -0.3847 0.0218 0.079 Uiso 1 1 calc R
H18F H 0.2039 -0.2889 0.0512 0.079 Uiso 1 1 calc R
C14B C 0.4111(3) 0.3642(2) 0.45206(19) 0.0537(7) Uani 1 1 d .
H14B H 0.4845 0.4130 0.4743 0.064 Uiso 1 1 calc R
C24A C 0.5285(3) 0.14995(18) 0.29995(15) 0.0432(6) Uani 1 1 d .
C16A C 0.4046(3) -0.49842(19) 0.09378(18) 0.0521(7) Uani 1 1 d .
H16A H 0.4615 -0.5288 0.0986 0.063 Uiso 1 1 calc R
C20A C 0.5258(3) -0.3779(2) 0.20830(18) 0.0550(8) Uani 1 1 d .
H20D H 0.5822 -0.3181 0.1976 0.083 Uiso 1 1 calc R
H20E H 0.5691 -0.4214 0.2108 0.083 Uiso 1 1 calc R
H20F H 0.4947 -0.3681 0.2562 0.083 Uiso 1 1 calc R
C28A C 0.5832(3) 0.2569(2) 0.31641(18) 0.0587(8) Uani 1 1 d .
H28D H 0.5586 0.2829 0.2742 0.088 Uiso 1 1 calc R
H28E H 0.6726 0.2777 0.3239 0.088 Uiso 1 1 calc R
H28F H 0.5534 0.2784 0.3616 0.088 Uiso 1 1 calc R
O1S O 0.1819(3) 0.3347(4) 0.6703(4) 0.204(3) Uani 1 1 d .
C1S C 0.1575(5) 0.3945(3) 0.6404(4) 0.1138(19) Uani 1 1 d .
H1S1 H 0.0932 0.4067 0.6679 0.137 Uiso 1 1 calc R
H1S2 H 0.1175 0.3631 0.5897 0.137 Uiso 1 1 calc R
C2S C 0.2408(4) 0.4843(4) 0.6305(4) 0.125(2) Uani 1 1 d .
H2S1 H 0.2961 0.5134 0.6766 0.187 Uiso 1 1 calc R
H2S2 H 0.1949 0.5238 0.6188 0.187 Uiso 1 1 calc R
H2S3 H 0.2887 0.4772 0.5894 0.187 Uiso 1 1 calc R
C3S C 0.0909(6) 0.2555(5) 0.6942(5) 0.169(4) Uani 1 1 d .
H3S1 H 0.0803 0.2715 0.7472 0.203 Uiso 1 1 calc R
H3S2 H 0.0114 0.2401 0.6639 0.203 Uiso 1 1 calc R
C4S C 0.1281(5) 0.1754(5) 0.6858(4) 0.134(2) Uani 1 1 d .
H4S1 H 0.1333 0.1572 0.6328 0.200 Uiso 1 1 calc R
H4S2 H 0.0679 0.1233 0.7045 0.200 Uiso 1 1 calc R
H4S3 H 0.2083 0.1916 0.7142 0.200 Uiso 1 1 calc R
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'
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'
S S 0.1246 0.1234 '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'
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
N1A Ni1A N1A 180.00(13) . 2_655
N1A Ni1A S1A 74.62(5) . .
N1A Ni1A S1A 105.38(5) 2_655 .
N1A Ni1A S1A 105.38(5) . 2_655
N1A Ni1A S1A 74.62(5) 2_655 2_655
S1A Ni1A S1A 180.00(4) . 2_655
N1A Ni1A C1A 31.54(7) . .
N1A Ni1A C1A 148.46(7) 2_655 .
S1A Ni1A C1A 43.15(5) . .
S1A Ni1A C1A 136.85(5) 2_655 .
N1A Ni1A C1A 148.46(7) . 2_655
N1A Ni1A C1A 31.54(7) 2_655 2_655
S1A Ni1A C1A 136.85(5) . 2_655
S1A Ni1A C1A 43.15(5) 2_655 2_655
C1A Ni1A C1A 180.00(12) . 2_655
N1B Ni1B N1B 180.000(1) 2_566 .
N1B Ni1B S1B 105.70(5) 2_566 .
N1B Ni1B S1B 74.30(5) . .
N1B Ni1B S1B 74.30(5) 2_566 2_566
N1B Ni1B S1B 105.70(5) . 2_566
S1B Ni1B S1B 180.0 . 2_566
N1B Ni1B C1B 148.88(7) 2_566 .
N1B Ni1B C1B 31.12(7) . .
S1B Ni1B C1B 43.31(5) . .
S1B Ni1B C1B 136.69(5) 2_566 .
N1B Ni1B C1B 31.12(7) 2_566 2_566
N1B Ni1B C1B 148.88(7) . 2_566
S1B Ni1B C1B 136.69(5) . 2_566
S1B Ni1B C1B 43.31(5) 2_566 2_566
C1B Ni1B C1B 180.000(1) . 2_566
C1A S1A Ni1A 77.94(7) . .
C1B S1B Ni1B 76.83(7) . .
C9A N4A C11A 108.71(19) . .
C9A N4A C21A 126.65(18) . .
C11A N4A C21A 124.57(19) . .
C1B N2B C9B 122.0(2) . .
C1B N1B C2B 122.15(18) . .
C1B N1B Ni1B 101.52(14) . .
C2B N1B Ni1B 136.26(14) . .
C9A N3A C10A 109.88(19) . .
C9A N3A C12A 124.21(18) . .
C10A N3A C12A 125.62(19) . .
C1A N1A C2A 125.07(18) . .
C1A N1A Ni1A 99.34(13) . .
C2A N1A Ni1A 135.59(14) . .
C9B N3B C10B 108.4(3) . .
C9B N3B C12B 124.3(2) . .
C10B N3B C12B 127.0(3) . .
C9A N2A C1A 121.65(18) . .
C9B N4B C11B 108.2(3) . .
C9B N4B C21B 125.1(2) . .
C11B N4B C21B 126.6(3) . .
C3B C2B C7B 118.1(2) . .
C3B C2B N1B 121.0(2) . .
C7B C2B N1B 120.8(2) . .
N2A C1A N1A 125.85(19) . .
N2A C1A S1A 126.00(15) . .
N1A C1A S1A 107.90(15) . .
N2A C1A Ni1A 174.89(15) . .
N1A C1A Ni1A 49.12(10) . .
S1A C1A Ni1A 58.91(6) . .
C4A C3A C2A 121.0(2) . .
C3A C2A C7A 117.85(19) . .
C3A C2A N1A 118.85(19) . .
C7A C2A N1A 123.27(18) . .
C17A C12A C13A 122.9(2) . .
C17A C12A N3A 118.8(2) . .
C13A C12A N3A 118.3(2) . .
C6B C5B C4B 117.2(2) . .
C6B C5B C8B 120.9(2) . .
C4B C5B C8B 122.0(2) . .
C21A C22A C23A 117.7(2) . .
C21A C22A C27A 122.2(2) . .
C23A C22A C27A 120.2(2) . .
C24B C23B C22B 122.3(3) . .
C6A C7A C2A 120.2(2) . .
C12A C13A C14A 116.8(3) . .
C12A C13A C18A 121.6(2) . .
C14A C13A C18A 121.6(3) . .
C11B C10B N3B 107.9(3) . .
C23B C24B C25B 118.5(3) . .
C23B C24B C28B 121.6(3) . .
C25B C24B C28B 119.9(3) . .
C15A C14A C13A 122.3(3) . .
C16B C17B C12B 117.4(3) . .
C16B C17B C20B 122.1(3) . .
C12B C17B C20B 120.4(3) . .
C26B C25B C24B 121.8(3) . .
C24A C23A C22A 121.9(3) . .
N2A C9A N3A 122.7(2) . .
N2A C9A N4A 130.7(2) . .
N3A C9A N4A 106.11(18) . .
C5B C4B C3B 121.9(2) . .
C10B C11B N4B 108.5(3) . .
N2B C1B N1B 124.8(2) . .
N2B C1B S1B 127.97(17) . .
N1B C1B S1B 106.96(16) . .
N2B C1B Ni1B 168.15(18) . .
N1B C1B Ni1B 47.35(11) . .
S1B C1B Ni1B 59.86(6) . .
C2B C3B C4B 120.3(2) . .
C6A C5A C4A 117.4(2) . .
C6A C5A C8A 120.8(2) . .
C4A C5A C8A 121.8(2) . .
C13B C12B C17B 121.7(3) . .
C13B C12B N3B 119.5(3) . .
C17B C12B N3B 118.8(3) . .
C25A C26A C21A 117.2(2) . .
C25A C26A C29A 120.3(3) . .
C21A C26A C29A 122.4(2) . .
C22A C21A C26A 122.4(2) . .
C22A C21A N4A 119.1(2) . .
C26A C21A N4A 118.5(2) . .
C26A C25A C24A 122.5(2) . .
C5A C4A C3A 121.4(2) . .
C23B C22B C21B 117.2(3) . .
C23B C22B C27B 121.4(3) . .
C21B C22B C27B 121.4(3) . .
C14B C15B C16B 117.8(3) . .
C14B C15B C19B 121.3(3) . .
C16B C15B C19B 121.0(3) . .
C5A C6A C7A 122.2(2) . .
N2B C9B N4B 124.6(3) . .
N2B C9B N3B 127.8(3) . .
N4B C9B N3B 107.0(2) . .
C10A C11A N4A 108.0(2) . .
C11A C10A N3A 107.2(2) . .
C14B C13B C12B 117.9(3) . .
C14B C13B C18B 121.6(3) . .
C12B C13B C18B 120.5(3) . .
C6B C7B C2B 120.7(2) . .
C16A C17A C12A 117.1(3) . .
C16A C17A C20A 122.0(3) . .
C12A C17A C20A 120.8(2) . .
C5B C6B C7B 121.8(2) . .
C26B C21B C22B 122.4(3) . .
C26B C21B N4B 119.2(2) . .
C22B C21B N4B 118.4(3) . .
C16A C15A C14A 118.2(3) . .
C16A C15A C19A 120.7(3) . .
C14A C15A C19A 121.0(3) . .
C25B C26B C21B 117.9(3) . .
C25B C26B C29B 121.2(3) . .
C21B C26B C29B 120.9(3) . .
C17B C16B C15B 122.7(3) . .
C13B C14B C15B 122.4(3) . .
C23A C24A C25A 118.2(2) . .
C23A C24A C28A 120.7(3) . .
C25A C24A C28A 121.1(3) . .
C15A C16A C17A 122.5(3) . .
C1S O1S C3S 123.8(5) . .
O1S C1S C2S 127.0(5) . .
C4S C3S O1S 110.3(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1A N1A 1.9177(17) .
Ni1A N1A 1.9177(17) 2_655
Ni1A S1A 2.1915(5) .
Ni1A S1A 2.1915(5) 2_655
Ni1A C1A 2.503(2) .
Ni1A C1A 2.503(2) 2_655
Ni1B N1B 1.8827(18) 2_566
Ni1B N1B 1.8827(18) .
Ni1B S1B 2.2274(6) .
Ni1B S1B 2.2274(6) 2_566
Ni1B C1B 2.508(2) .
Ni1B C1B 2.508(2) 2_566
S1A C1A 1.750(2) .
S1B C1B 1.767(2) .
N4A C9A 1.369(3) .
N4A C11A 1.397(3) .
N4A C21A 1.440(3) .
N2B C1B 1.322(3) .
N2B C9B 1.328(3) .
N1B C1B 1.323(3) .
N1B C2B 1.410(3) .
N3A C9A 1.354(3) .
N3A C10A 1.392(3) .
N3A C12A 1.437(3) .
N1A C1A 1.327(3) .
N1A C2A 1.409(3) .
N3B C9B 1.365(4) .
N3B C10B 1.396(3) .
N3B C12B 1.425(4) .
N2A C9A 1.323(3) .
N2A C1A 1.326(3) .
N4B C9B 1.353(4) .
N4B C11B 1.400(3) .
N4B C21B 1.430(4) .
C2B C3B 1.379(3) .
C2B C7B 1.390(3) .
C3A C4A 1.387(3) .
C3A C2A 1.390(3) .
C2A C7A 1.392(3) .
C12A C17A 1.390(4) .
C12A C13A 1.393(4) .
C5B C6B 1.375(4) .
C5B C4B 1.384(4) .
C5B C8B 1.507(3) .
C22A C21A 1.393(3) .
C22A C23A 1.395(3) .
C22A C27A 1.497(3) .
C23B C24B 1.376(5) .
C23B C22B 1.381(5) .
C7A C6A 1.388(3) .
C13A C14A 1.394(4) .
C13A C18A 1.489(4) .
C10B C11B 1.312(5) .
C24B C25B 1.395(4) .
C24B C28B 1.492(5) .
C20B C17B 1.511(5) .
C14A C15A 1.386(5) .
C17B C16B 1.375(5) .
C17B C12B 1.406(4) .
C25B C26B 1.370(5) .
C23A C24A 1.385(4) .
C4B C3B 1.390(3) .
C18B C13B 1.505(4) .
C5A C6A 1.380(3) .
C5A C4A 1.381(3) .
C5A C8A 1.509(3) .
C12B C13B 1.395(4) .
C26A C25A 1.389(4) .
C26A C21A 1.395(3) .
C26A C29A 1.497(4) .
C25A C24A 1.389(4) .
C22B C21B 1.395(4) .
C22B C27B 1.497(4) .
C15B C14B 1.384(4) .
C15B C16B 1.391(5) .
C15B C19B 1.503(5) .
C19A C15A 1.509(4) .
C11A C10A 1.331(4) .
C13B C14B 1.382(5) .
C7B C6B 1.382(3) .
C17A C16A 1.389(4) .
C17A C20A 1.501(4) .
C21B C26B 1.390(4) .
C15A C16A 1.377(5) .
C26B C29B 1.507(4) .
C24A C28A 1.501(4) .
O1S C1S 1.207(5) .
O1S C3S 1.417(7) .
C1S C2S 1.401(6) .
C3S C4S 1.419(8) .
