#------------------------------------------------------------------------------
#$Date: 2023-07-05 11:27:40 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284830 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569186.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_1569186
loop_
_publ_author_name
'Chen, Luo'
'Li, Tao'
'Xie, Bin'
'Lai, Chuan'
'Ji, Run-Wu'
'He, Jia-Yu'
'Cao, Jia-Xi'
'Liu, Meng-Nan'
'Li, Wei'
'Zhang, Dong-Liang'
_publ_section_title
;
 Electrocatalytic hydrogen evolution by robust square planar nickel
 complexes in an S2P2 coordination environment
;
_journal_issue                   12
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              3655
_journal_page_last               3666
_journal_paper_doi               10.1039/D2CY02158G
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C45 H35 Br2 N Ni O P2 S2, C H2 Cl2'
_chemical_formula_sum            'C46 H37 Br2 Cl2 N Ni O P2 S2'
_chemical_formula_weight         1035.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-30 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                118.128(4)
_cell_angle_beta                 102.945(4)
_cell_angle_gamma                94.354(6)
_cell_formula_units_Z            2
_cell_length_a                   8.874(17)
_cell_length_b                   16.683(12)
_cell_length_c                   16.979(12)
_cell_measurement_reflns_used    3946
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.41
_cell_volume                     2112(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0955
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10613
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.409
_exptl_absorpt_coefficient_mu    2.691
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3681
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1193 before and 0.0588 after correction.
The Ratio of minimum to maximum transmission is 0.4938.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.199
_refine_diff_density_min         -1.783
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         7306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1006P)²+11.6827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1860
_refine_ls_wR_factor_ref         0.1993
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5557
_reflns_number_total             7306
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cy02158g2.cif
_cod_data_source_block           ww
_cod_depositor_comments
'Adding full bibliography for 1569186--1569187.cif.'
_cod_database_code               1569186
_shelx_shelxl_version_number     2014/7
_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_max   0.756
_shelx_estimated_absorpt_t_min   0.643
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H46A(0.5) H46B(0.5) H46C(0.5) H46D(0.5) Cl1(0.5) Cl2(0.5)
 Cl1A(0.5) Cl2A(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C46(H46C,H46D)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C43(H43),
  C44(H44)
3.c Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Br1 Br 0.28578(10) 0.68052(6) 0.72670(6) 0.0283(2) Uani 1 1 d . . . . .
Br2 Br 0.10942(10) 0.20342(5) 0.19818(6) 0.0288(2) Uani 1 1 d . . . . .
Ni1 Ni 0.53570(10) 0.75408(6) 0.27113(6) 0.0104(2) Uani 1 1 d . . . . .
S1 S 0.5114(2) 0.78624(12) 0.40392(12) 0.0156(4) Uani 1 1 d . . . . .
S2 S 0.4570(2) 0.60945(12) 0.21650(12) 0.0164(4) Uani 1 1 d . . . . .
P1 P 0.5781(2) 0.89255(12) 0.29428(11) 0.0094(4) Uani 1 1 d . . . . .
P2 P 0.5876(2) 0.74355(12) 0.14999(11) 0.0101(4) Uani 1 1 d . . . . .
O1 O 0.7337(7) 1.0692(4) 0.0249(4) 0.0256(13) Uani 1 1 d . . . . .
N1 N 0.6253(6) 0.8601(4) 0.1929(4) 0.0084(11) Uani 1 1 d . . . . .
C1 C 0.3401(9) 0.6835(5) 0.6270(5) 0.0216(17) Uani 1 1 d . . . . .
C2 C 0.2802(9) 0.7409(5) 0.5949(5) 0.0188(16) Uani 1 1 d . . . . .
H2 H 0.2164 0.7813 0.6253 0.023 Uiso 1 1 calc R . . . .
C3 C 0.3142(8) 0.7385(5) 0.5184(5) 0.0153(15) Uani 1 1 d . . . . .
H3 H 0.2708 0.7764 0.4955 0.018 Uiso 1 1 calc R . . . .
C4 C 0.4094(8) 0.6825(5) 0.4750(5) 0.0162(15) Uani 1 1 d . . . . .
C5 C 0.4754(9) 0.6286(5) 0.5117(5) 0.0168(15) Uani 1 1 d . . . . .
H5 H 0.5458 0.5918 0.4845 0.020 Uiso 1 1 calc R . . . .
C6 C 0.4397(9) 0.6285(5) 0.5863(5) 0.0186(16) Uani 1 1 d . . . . .
H6 H 0.4832 0.5908 0.6096 0.022 Uiso 1 1 calc R . . . .
C7 C 0.4362(8) 0.6772(5) 0.3902(5) 0.0152(15) Uani 1 1 d . . . . .
C8 C 0.4118(8) 0.5997(5) 0.3073(5) 0.0151(15) Uani 1 1 d . . . . .
C9 C 0.3408(8) 0.5049(5) 0.2829(5) 0.0144(15) Uani 1 1 d . . . . .
C10 C 0.2234(8) 0.4884(5) 0.3188(5) 0.0177(15) Uani 1 1 d . . . . .
H10 H 0.1887 0.5395 0.3612 0.021 Uiso 1 1 calc R . . . .
C11 C 0.1562(9) 0.3994(5) 0.2942(5) 0.0199(16) Uani 1 1 d . . . . .
H11 H 0.0774 0.3896 0.3203 0.024 Uiso 1 1 calc R . . . .
C12 C 0.2036(9) 0.3263(5) 0.2325(5) 0.0192(16) Uani 1 1 d . . . . .
C13 C 0.3181(9) 0.3390(5) 0.1949(5) 0.0216(16) Uani 1 1 d . . . . .
H13 H 0.3508 0.2873 0.1518 0.026 Uiso 1 1 calc R . . . .
C14 C 0.3855(9) 0.4289(5) 0.2209(5) 0.0182(16) Uani 1 1 d . . . . .
H14 H 0.4651 0.4381 0.1949 0.022 Uiso 1 1 calc R . . . .
C15 C 0.7361(8) 0.9858(4) 0.3900(4) 0.0107(14) Uani 1 1 d . . . . .
C16 C 0.7175(8) 1.0291(5) 0.4781(5) 0.0174(15) Uani 1 1 d . . . . .
H16 H 0.6213 1.0119 0.4874 0.021 Uiso 1 1 calc R . . . .
C17 C 0.8397(9) 1.0978(5) 0.5532(5) 0.0203(16) Uani 1 1 d . . . . .
H17 H 0.8270 1.1273 0.6140 0.024 Uiso 1 1 calc R . . . .
C18 C 0.9786(9) 1.1234(5) 0.5401(5) 0.0192(16) Uani 1 1 d . . . . .
H18 H 1.0608 1.1715 0.5914 0.023 Uiso 1 1 calc R . . . .
C19 C 0.9981(9) 1.0790(5) 0.4524(5) 0.0201(16) Uani 1 1 d . . . . .
H19 H 1.0951 1.0955 0.4434 0.024 Uiso 1 1 calc R . . . .
C20 C 0.8757(8) 1.0100(5) 0.3768(5) 0.0163(15) Uani 1 1 d . . . . .
H20 H 0.8891 0.9798 0.3161 0.020 Uiso 1 1 calc R . . . .
C21 C 0.4041(8) 0.9412(5) 0.2856(5) 0.0109(14) Uani 1 1 d . . . . .
C22 C 0.4064(9) 1.0362(5) 0.3306(5) 0.0159(15) Uani 1 1 d . . . . .
H22 H 0.5019 1.0791 0.3736 0.019 Uiso 1 1 calc R . . . .
C23 C 0.2707(9) 1.0688(5) 0.3131(5) 0.0221(17) Uani 1 1 d . . . . .
H23 H 0.2741 1.1338 0.3428 0.027 Uiso 1 1 calc R . . . .
C24 C 0.1296(9) 1.0060(6) 0.2520(5) 0.0215(17) Uani 1 1 d . . . . .
H24 H 0.0369 1.0282 0.2393 0.026 Uiso 1 1 calc R . . . .
C25 C 0.1238(8) 0.9110(5) 0.2097(5) 0.0190(16) Uani 1 1 d . . . . .
H25 H 0.0265 0.8683 0.1696 0.023 Uiso 1 1 calc R . . . .
C26 C 0.2591(8) 0.8788(5) 0.2257(5) 0.0166(15) Uani 1 1 d . . . . .
H26 H 0.2547 0.8138 0.1960 0.020 Uiso 1 1 calc R . . . .
C27 C 0.7571(8) 0.6974(5) 0.1222(5) 0.0131(14) Uani 1 1 d . . . . .
C28 C 0.8851(8) 0.7099(5) 0.1966(5) 0.0186(16) Uani 1 1 d . . . . .
H28 H 0.8783 0.7413 0.2587 0.022 Uiso 1 1 calc R . . . .
C29 C 1.0200(8) 0.6772(5) 0.1804(6) 0.0244(18) Uani 1 1 d . . . . .
H29 H 1.1064 0.6870 0.2308 0.029 Uiso 1 1 calc R . . . .
C30 C 1.0272(9) 0.6303(5) 0.0903(6) 0.0222(17) Uani 1 1 d . . . . .
H30 H 1.1194 0.6077 0.0783 0.027 Uiso 1 1 calc R . . . .
C31 C 0.9011(10) 0.6156(6) 0.0164(6) 0.0272(18) Uani 1 1 d . . . . .
H31 H 0.9069 0.5819 -0.0458 0.033 Uiso 1 1 calc R . . . .
C32 C 0.7664(9) 0.6498(5) 0.0326(5) 0.0186(16) Uani 1 1 d . . . . .
H32 H 0.6811 0.6402 -0.0183 0.022 Uiso 1 1 calc R . . . .
C33 C 0.4296(8) 0.6909(5) 0.0404(4) 0.0131(14) Uani 1 1 d . . . . .
C34 C 0.3428(8) 0.7421(5) 0.0090(5) 0.0162(15) Uani 1 1 d . . . . .
H34 H 0.3701 0.8081 0.0440 0.019 Uiso 1 1 calc R . . . .
C35 C 0.2173(9) 0.6978(5) -0.0725(5) 0.0207(16) Uani 1 1 d . . . . .
H35 H 0.1604 0.7335 -0.0936 0.025 Uiso 1 1 calc R . . . .
C36 C 0.1745(9) 0.6014(5) -0.1233(5) 0.0213(17) Uani 1 1 d . . . . .
H36 H 0.0886 0.5708 -0.1792 0.026 Uiso 1 1 calc R . . . .
C37 C 0.2585(9) 0.5502(5) -0.0916(5) 0.0224(17) Uani 1 1 d . . . . .
H37 H 0.2304 0.4842 -0.1265 0.027 Uiso 1 1 calc R . . . .
C38 C 0.3837(9) 0.5944(5) -0.0091(5) 0.0193(16) Uani 1 1 d . . . . .
H38 H 0.4376 0.5587 0.0132 0.023 Uiso 1 1 calc R . . . .
C39 C 0.6599(8) 0.9129(5) 0.1498(5) 0.0104(13) Uani 1 1 d . . . . .
C40 C 0.6470(8) 1.0058(5) 0.1887(5) 0.0163(15) Uani 1 1 d . . . . .
H40 H 0.6200 1.0351 0.2455 0.020 Uiso 1 1 calc R . . . .
C41 C 0.6730(9) 1.0554(5) 0.1455(5) 0.0221(17) Uani 1 1 d . . . . .
H41 H 0.6635 1.1186 0.1726 0.026 Uiso 1 1 calc R . . . .
C42 C 0.7129(8) 1.0141(5) 0.0629(5) 0.0165(15) Uani 1 1 d . . . . .
C43 C 0.7286(8) 0.9224(5) 0.0256(5) 0.0173(15) Uani 1 1 d . . . . .
H43 H 0.7577 0.8934 -0.0305 0.021 Uiso 1 1 calc R . . . .
C44 C 0.7025(8) 0.8726(5) 0.0691(5) 0.0149(15) Uani 1 1 d . . . . .
H44 H 0.7142 0.8098 0.0427 0.018 Uiso 1 1 calc R . . . .
C45 C 0.7795(11) 1.0308(6) -0.0565(6) 0.032(2) Uani 1 1 d . . . . .
H45A H 0.6957 0.9786 -0.1071 0.048 Uiso 1 1 calc GR . . . .
H45B H 0.8770 1.0086 -0.0457 0.048 Uiso 1 1 calc GR . . . .
H45C H 0.7981 1.0782 -0.0738 0.048 Uiso 1 1 calc GR . . . .
C46 C 0.168(2) 0.3537(14) 0.5763(13) 0.120(8) Uani 1 1 d . . . . .
H46A H 0.1401 0.2860 0.5311 0.144 Uiso 0.5 1 calc R . P A 1
H46B H 0.2838 0.3715 0.6071 0.144 Uiso 0.5 1 calc R . P A 1
H46C H 0.0847 0.3249 0.5908 0.144 Uiso 0.5 1 calc R . P B 2
H46D H 0.2705 0.3438 0.6045 0.144 Uiso 0.5 1 calc R . P B 2
Cl1 Cl 0.0705(5) 0.3792(3) 0.6570(3) 0.0266(9) Uani 0.5 1 d . . P C 1
Cl2 Cl 0.1136(8) 0.4172(7) 0.5158(5) 0.092(3) Uani 0.5 1 d . . P C 1
Cl1A Cl 0.1737(8) 0.4523(4) 0.6194(4) 0.0641(16) Uani 0.5 1 d . . P C 2
Cl2A Cl 0.1288(5) 0.2923(4) 0.4458(4) 0.0478(13) Uani 0.5 1 d . . P C 2
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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
S1 Ni1 S2 91.76(7) . . ?
S1 Ni1 P1 98.34(7) . . ?
S1 Ni1 P2 170.42(8) . . ?
S2 Ni1 P1 166.11(8) . . ?
S2 Ni1 P2 97.05(8) . . ?
P2 Ni1 P1 73.63(7) . . ?
C7 S1 Ni1 104.7(2) . . ?
C8 S2 Ni1 105.6(3) . . ?
Ni1 P1 P2 53.15(7) . . ?
N1 P1 Ni1 94.03(19) . . ?
N1 P1 P2 41.01(18) . . ?
N1 P1 C15 108.4(3) . . ?
N1 P1 C21 106.6(3) . . ?
C15 P1 Ni1 123.7(2) . . ?
C15 P1 P2 130.8(2) . . ?
C21 P1 Ni1 115.1(2) . . ?
C21 P1 P2 117.8(2) . . ?
C21 P1 C15 106.8(3) . . ?
Ni1 P2 P1 53.22(7) . . ?
N1 P2 Ni1 94.37(19) . . ?
N1 P2 P1 41.28(18) . . ?
N1 P2 C27 110.2(3) . . ?
N1 P2 C33 107.5(3) . . ?
C27 P2 Ni1 118.0(2) . . ?
C27 P2 P1 128.6(2) . . ?
C27 P2 C33 106.5(3) . . ?
C33 P2 Ni1 119.1(2) . . ?
C33 P2 P1 121.5(2) . . ?
C42 O1 C45 117.4(6) . . ?
P2 N1 P1 97.7(3) . . ?
C39 N1 P1 131.0(4) . . ?
C39 N1 P2 130.6(4) . . ?
C2 C1 Br1 120.1(6) . . ?
C6 C1 Br1 119.4(6) . . ?
C6 C1 C2 120.5(7) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(7) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(7) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 118.2(7) . . ?
C3 C4 C7 120.2(6) . . ?
C5 C4 C7 121.5(7) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.1(7) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 H6 120.4 . . ?
C5 C6 C1 119.3(7) . . ?
C5 C6 H6 120.4 . . ?
C4 C7 S1 114.4(5) . . ?
C8 C7 S1 119.0(6) . . ?
C8 C7 C4 126.6(6) . . ?
C7 C8 S2 118.8(5) . . ?
C7 C8 C9 125.6(6) . . ?
C9 C8 S2 115.5(5) . . ?
C10 C9 C8 122.1(7) . . ?
C14 C9 C8 120.7(7) . . ?
C14 C9 C10 117.2(7) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.5(7) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.4(7) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 Br2 119.2(6) . . ?
C11 C12 C13 121.3(7) . . ?
C13 C12 Br2 119.5(6) . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.7(7) . . ?
C14 C13 H13 120.7 . . ?
C9 C14 C13 122.0(7) . . ?
C9 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C16 C15 P1 118.9(5) . . ?
C20 C15 P1 121.1(5) . . ?
C20 C15 C16 119.9(6) . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(7) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(7) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.7(7) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(7) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 120.0(7) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 P1 124.0(5) . . ?
C22 C21 C26 118.5(6) . . ?
C26 C21 P1 117.4(5) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.7(7) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.7(7) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(7) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.9(7) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.8(7) . . ?
C25 C26 H26 119.6 . . ?
C28 C27 P2 118.0(5) . . ?
C32 C27 P2 123.0(5) . . ?
C32 C27 C28 119.0(7) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(7) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119.0(7) . . ?
C30 C29 H29 120.5 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.7(7) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(7) . . ?
C32 C31 H31 119.7 . . ?
C27 C32 C31 119.8(7) . . ?
C27 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 P2 123.5(5) . . ?
C38 C33 P2 117.3(5) . . ?
C38 C33 C34 118.9(6) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.9(7) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(7) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.3(7) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.8(7) . . ?
C38 C37 H37 119.6 . . ?
C33 C38 C37 120.0(7) . . ?
C33 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C40 C39 N1 120.4(6) . . ?
C44 C39 N1 120.8(6) . . ?
C44 C39 C40 118.8(6) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.6(6) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.6(7) . . ?
C42 C41 H41 119.7 . . ?
O1 C42 C41 115.9(6) . . ?
O1 C42 C43 125.5(6) . . ?
C41 C42 C43 118.6(6) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.8(6) . . ?
C44 C43 H43 119.6 . . ?
C39 C44 C43 120.6(7) . . ?
C39 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
O1 C45 H45A 109.5 . . ?
O1 C45 H45B 109.5 . . ?
O1 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
H46A C46 H46B 108.3 . . ?
H46C C46 H46D 107.6 . . ?
Cl1 C46 H46A 110.0 . . ?
Cl1 C46 H46B 110.0 . . ?
Cl1 C46 Cl2 108.6(8) . . ?
Cl2 C46 H46A 110.0 . . ?
Cl2 C46 H46B 110.0 . . ?
Cl1A C46 H46C 108.6 . . ?
Cl1A C46 H46D 108.6 . . ?
Cl1A C46 Cl2A 114.5(8) . . ?
Cl2A C46 H46C 108.6 . . ?
Cl2A C46 H46D 108.6 . . ?
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
Br1 C1 1.882(8) . ?
Br2 C12 1.907(7) . ?
Ni1 S1 2.124(2) . ?
Ni1 S2 2.125(2) . ?
Ni1 P1 2.140(2) . ?
Ni1 P2 2.137(2) . ?
S1 C7 1.776(7) . ?
S2 C8 1.751(7) . ?
P1 P2 2.563(3) . ?
P1 N1 1.706(5) . ?
P1 C15 1.814(7) . ?
P1 C21 1.808(7) . ?
P2 N1 1.697(5) . ?
P2 C27 1.797(8) . ?
P2 C33 1.817(7) . ?
O1 C42 1.372(8) . ?
O1 C45 1.393(9) . ?
N1 C39 1.439(8) . ?
C1 C2 1.390(11) . ?
C1 C6 1.379(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(10) . ?
C4 C5 1.409(10) . ?
C4 C7 1.475(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.373(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.344(10) . ?
C8 C9 1.478(10) . ?
C9 C10 1.390(10) . ?
C9 C14 1.370(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.353(11) . ?
C12 C13 1.368(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(10) . ?
C15 C20 1.372(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(10) . ?
C21 C26 1.409(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.415(10) . ?
C27 C32 1.371(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.371(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(10) . ?
C33 C38 1.391(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.394(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.396(9) . ?
C39 C44 1.369(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.377(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(10) . ?
C42 C43 1.385(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.385(10) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 H46C 0.9900 . ?
C46 H46D 0.9900 . ?
C46 Cl1 1.688(14) . ?
C46 Cl2 1.815(15) . ?
C46 Cl1A 1.443(19) . ?
C46 Cl2A 1.881(19) . ?
