#------------------------------------------------------------------------------
#$Date: 2023-07-05 11:27:40 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284830 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569187.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_1569187
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         'C47 H41 N Ni O P2 S2'
_chemical_formula_sum            'C47 H41 N Ni O P2 S2'
_chemical_formula_weight         820.58
_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                99.930(3)
_cell_angle_beta                 100.826(3)
_cell_angle_gamma                95.150(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8890(18)
_cell_length_b                   14.156(3)
_cell_length_c                   16.604(3)
_cell_measurement_reflns_used    6290
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      2.35
_cell_volume                     2005.2(7)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0133
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10042
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.612
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6546
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0693 before and 0.0262 after correction.
The Ratio of minimum to maximum transmission is 0.8780.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         6981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0413P)²+2.6463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0941
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5920
_reflns_number_total             6981
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cy02158g2.cif
_cod_data_source_block           ww_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1569186--1569187.cif.'
_cod_database_code               1569187
_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   0.939
_shelx_estimated_absorpt_t_min   0.920
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
 C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C45(H45),
  C46(H46)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C47(H47A,H47B,H47C)
;
_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
Ni1 Ni 0.28729(3) 0.50517(2) 0.24558(2) 0.01341(9) Uani 1 1 d . . . . .
S1 S 0.33712(8) 0.60162(5) 0.36341(4) 0.02220(16) Uani 1 1 d . . . . .
S2 S 0.17919(7) 0.60892(4) 0.18349(4) 0.01825(15) Uani 1 1 d . . . . .
P1 P 0.24217(7) 0.38618(4) 0.14169(4) 0.01275(14) Uani 1 1 d . . . . .
P2 P 0.39844(7) 0.39152(4) 0.29063(4) 0.01256(14) Uani 1 1 d . . . . .
O1 O 0.4671(2) -0.06366(13) 0.09529(12) 0.0272(4) Uani 1 1 d . . . . .
N1 N 0.3551(2) 0.31548(14) 0.19527(12) 0.0123(4) Uani 1 1 d . . . . .
C1 C 0.2926(4) 1.0297(2) 0.61453(19) 0.0421(8) Uani 1 1 d . . . . .
H1A H 0.3969 1.0443 0.6495 0.063 Uiso 1 1 calc GR . . . .
H1B H 0.2181 1.0171 0.6493 0.063 Uiso 1 1 calc GR . . . .
H1C H 0.2676 1.0849 0.5884 0.063 Uiso 1 1 calc GR . . . .
C2 C 0.2854(4) 0.9417(2) 0.54767(17) 0.0284(7) Uani 1 1 d . . . . .
C3 C 0.4150(4) 0.8980(2) 0.53668(18) 0.0318(7) Uani 1 1 d . . . . .
H3 H 0.5108 0.9217 0.5741 0.038 Uiso 1 1 calc R . . . .
C4 C 0.4080(3) 0.82013(19) 0.47212(17) 0.0255(6) Uani 1 1 d . . . . .
H4 H 0.4983 0.7907 0.4665 0.031 Uiso 1 1 calc R . . . .
C5 C 0.2702(3) 0.78492(18) 0.41570(15) 0.0189(5) Uani 1 1 d . . . . .
C6 C 0.1393(3) 0.82677(19) 0.42874(17) 0.0233(6) Uani 1 1 d . . . . .
H6 H 0.0428 0.8024 0.3921 0.028 Uiso 1 1 calc R . . . .
C7 C 0.1470(3) 0.9032(2) 0.49405(17) 0.0277(6) Uani 1 1 d . . . . .
H7 H 0.0553 0.9298 0.5022 0.033 Uiso 1 1 calc R . . . .
C8 C 0.2609(3) 0.70642(17) 0.34227(16) 0.0173(5) Uani 1 1 d . . . . .
C9 C 0.1939(3) 0.71061(17) 0.26374(16) 0.0168(5) Uani 1 1 d . . . . .
C10 C 0.1329(3) 0.79690(17) 0.23658(15) 0.0158(5) Uani 1 1 d . . . . .
C11 C 0.2131(3) 0.88904(18) 0.26506(17) 0.0220(6) Uani 1 1 d . . . . .
H11 H 0.3093 0.8976 0.3035 0.026 Uiso 1 1 calc R . . . .
C12 C 0.1558(3) 0.96861(19) 0.23866(18) 0.0265(6) Uani 1 1 d . . . . .
H12 H 0.2133 1.0308 0.2594 0.032 Uiso 1 1 calc R . . . .
C13 C 0.0167(3) 0.95958(19) 0.18262(17) 0.0249(6) Uani 1 1 d . . . . .
C14 C -0.0626(3) 0.86760(19) 0.15355(16) 0.0226(6) Uani 1 1 d . . . . .
H14 H -0.1577 0.8591 0.1142 0.027 Uiso 1 1 calc R . . . .
C15 C -0.0068(3) 0.78787(18) 0.18035(16) 0.0197(5) Uani 1 1 d . . . . .
H15 H -0.0650 0.7259 0.1599 0.024 Uiso 1 1 calc R . . . .
C16 C -0.0456(4) 1.0454(2) 0.1533(2) 0.0414(8) Uani 1 1 d . . . . .
H16A H 0.0070 1.0627 0.1101 0.062 Uiso 1 1 calc GR . . . .
H16B H -0.0278 1.1000 0.2005 0.062 Uiso 1 1 calc GR . . . .
H16C H -0.1566 1.0295 0.1302 0.062 Uiso 1 1 calc GR . . . .
C17 C 0.3153(3) 0.33261(17) 0.36287(15) 0.0147(5) Uani 1 1 d . . . . .
C18 C 0.2132(3) 0.24824(19) 0.33708(16) 0.0225(6) Uani 1 1 d . . . . .
H18 H 0.1910 0.2166 0.2801 0.027 Uiso 1 1 calc R . . . .
C19 C 0.1435(3) 0.2100(2) 0.39377(18) 0.0312(7) Uani 1 1 d . . . . .
H19 H 0.0748 0.1515 0.3759 0.037 Uiso 1 1 calc R . . . .
C20 C 0.1730(3) 0.2561(2) 0.47637(18) 0.0278(6) Uani 1 1 d . . . . .
H20 H 0.1248 0.2293 0.5152 0.033 Uiso 1 1 calc R . . . .
C21 C 0.2718(3) 0.3406(2) 0.50257(16) 0.0253(6) Uani 1 1 d . . . . .
H21 H 0.2915 0.3725 0.5594 0.030 Uiso 1 1 calc R . . . .
C22 C 0.3423(3) 0.37902(19) 0.44639(16) 0.0215(6) Uani 1 1 d . . . . .
H22 H 0.4101 0.4378 0.4647 0.026 Uiso 1 1 calc R . . . .
C23 C 0.6050(3) 0.41141(17) 0.33033(14) 0.0143(5) Uani 1 1 d . . . . .
C24 C 0.6798(3) 0.36927(19) 0.39370(16) 0.0207(6) Uani 1 1 d . . . . .
H24 H 0.6222 0.3263 0.4181 0.025 Uiso 1 1 calc R . . . .
C25 C 0.8384(3) 0.3900(2) 0.42133(17) 0.0261(6) Uani 1 1 d . . . . .
H25 H 0.8892 0.3612 0.4648 0.031 Uiso 1 1 calc R . . . .
C26 C 0.9228(3) 0.4519(2) 0.38634(17) 0.0254(6) Uani 1 1 d . . . . .
H26 H 1.0315 0.4653 0.4055 0.030 Uiso 1 1 calc R . . . .
C27 C 0.8504(3) 0.4947(2) 0.32349(17) 0.0244(6) Uani 1 1 d . . . . .
H27 H 0.9088 0.5375 0.2994 0.029 Uiso 1 1 calc R . . . .
C28 C 0.6918(3) 0.47474(18) 0.29590(16) 0.0198(5) Uani 1 1 d . . . . .
H28 H 0.6415 0.5046 0.2530 0.024 Uiso 1 1 calc R . . . .
C29 C 0.0471(3) 0.32346(17) 0.11173(15) 0.0146(5) Uani 1 1 d . . . . .
C30 C -0.0386(3) 0.32766(18) 0.17400(16) 0.0196(5) Uani 1 1 d . . . . .
H30 H 0.0032 0.3656 0.2280 0.024 Uiso 1 1 calc R . . . .
C31 C -0.1845(3) 0.2767(2) 0.15744(18) 0.0253(6) Uani 1 1 d . . . . .
H31 H -0.2426 0.2794 0.2001 0.030 Uiso 1 1 calc R . . . .
C32 C -0.2461(3) 0.22183(19) 0.07883(18) 0.0243(6) Uani 1 1 d . . . . .
H32 H -0.3458 0.1860 0.0678 0.029 Uiso 1 1 calc R . . . .
C33 C -0.1631(3) 0.21897(19) 0.01652(17) 0.0232(6) Uani 1 1 d . . . . .
H33 H -0.2063 0.1820 -0.0377 0.028 Uiso 1 1 calc R . . . .
C34 C -0.0169(3) 0.26978(18) 0.03272(16) 0.0188(5) Uani 1 1 d . . . . .
H34 H 0.0398 0.2679 -0.0105 0.023 Uiso 1 1 calc R . . . .
C35 C 0.3074(3) 0.39135(17) 0.04592(15) 0.0148(5) Uani 1 1 d . . . . .
C36 C 0.4515(3) 0.36575(17) 0.03649(15) 0.0169(5) Uani 1 1 d . . . . .
H36 H 0.5152 0.3436 0.0802 0.020 Uiso 1 1 calc R . . . .
C37 C 0.5023(3) 0.37246(17) -0.03653(16) 0.0187(5) Uani 1 1 d . . . . .
H37 H 0.6003 0.3543 -0.0430 0.022 Uiso 1 1 calc R . . . .
C38 C 0.4107(3) 0.40539(18) -0.09978(16) 0.0226(6) Uani 1 1 d . . . . .
H38 H 0.4449 0.4088 -0.1502 0.027 Uiso 1 1 calc R . . . .
C39 C 0.2687(3) 0.43356(19) -0.08993(16) 0.0223(6) Uani 1 1 d . . . . .
H39 H 0.2069 0.4577 -0.1331 0.027 Uiso 1 1 calc R . . . .
C40 C 0.2169(3) 0.42660(18) -0.01741(15) 0.0181(5) Uani 1 1 d . . . . .
H40 H 0.1196 0.4459 -0.0108 0.022 Uiso 1 1 calc R . . . .
C41 C 0.3854(3) 0.21862(17) 0.17136(14) 0.0135(5) Uani 1 1 d . . . . .
C42 C 0.4789(3) 0.17543(18) 0.22692(15) 0.0170(5) Uani 1 1 d . . . . .
H42 H 0.5232 0.2108 0.2816 0.020 Uiso 1 1 calc R . . . .
C43 C 0.5089(3) 0.08124(18) 0.20383(16) 0.0189(5) Uani 1 1 d . . . . .
H43 H 0.5738 0.0525 0.2425 0.023 Uiso 1 1 calc R . . . .
C44 C 0.4444(3) 0.02909(17) 0.12468(16) 0.0188(5) Uani 1 1 d . . . . .
C45 C 0.3517(3) 0.07188(18) 0.06872(16) 0.0203(6) Uani 1 1 d . . . . .
H45 H 0.3083 0.0366 0.0140 0.024 Uiso 1 1 calc R . . . .
C46 C 0.3218(3) 0.16558(18) 0.09178(16) 0.0187(5) Uani 1 1 d . . . . .
H46 H 0.2571 0.1941 0.0529 0.022 Uiso 1 1 calc R . . . .
C47 C 0.5354(4) -0.1169(2) 0.15436(19) 0.0318(7) Uani 1 1 d . . . . .
H47A H 0.5440 -0.1821 0.1256 0.048 Uiso 1 1 calc GR . . . .
H47B H 0.4709 -0.1212 0.1957 0.048 Uiso 1 1 calc GR . . . .
H47C H 0.6384 -0.0842 0.1826 0.048 Uiso 1 1 calc GR . . . .
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'
P P 0.1023 0.0942 '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'
Ni Ni 0.3393 1.1124 '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 92.42(3) . . ?
S1 Ni1 P1 168.56(3) . . ?
S1 Ni1 P2 95.19(3) . . ?
S2 Ni1 P1 98.23(3) . . ?
S2 Ni1 P2 171.92(3) . . ?
P2 Ni1 P1 74.38(3) . . ?
C8 S1 Ni1 104.37(9) . . ?
C9 S2 Ni1 103.96(9) . . ?
Ni1 P1 P2 52.63(2) . . ?
N1 P1 Ni1 93.38(7) . . ?
N1 P1 P2 40.95(7) . . ?
N1 P1 C29 107.49(10) . . ?
N1 P1 C35 107.72(11) . . ?
C29 P1 Ni1 116.72(8) . . ?
C29 P1 P2 118.87(8) . . ?
C35 P1 Ni1 123.04(8) . . ?
C35 P1 P2 130.08(8) . . ?
C35 P1 C29 106.40(11) . . ?
Ni1 P2 P1 52.99(2) . . ?
N1 P2 Ni1 94.00(7) . . ?
N1 P2 P1 41.21(7) . . ?
N1 P2 C17 108.06(11) . . ?
N1 P2 C23 110.32(10) . . ?
C17 P2 Ni1 117.90(8) . . ?
C17 P2 P1 120.40(8) . . ?
C17 P2 C23 106.57(11) . . ?
C23 P2 Ni1 118.84(8) . . ?
C23 P2 P1 129.93(8) . . ?
C44 O1 C47 117.5(2) . . ?
P2 N1 P1 97.84(10) . . ?
C41 N1 P1 131.10(16) . . ?
C41 N1 P2 130.53(16) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 122.0(3) . . ?
C7 C2 C1 120.1(3) . . ?
C7 C2 C3 117.8(3) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.3(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 117.8(2) . . ?
C4 C5 C8 122.0(2) . . ?
C6 C5 C8 120.1(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6 119.5 . . ?
C2 C7 C6 121.2(3) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C5 C8 S1 115.99(18) . . ?
C9 C8 S1 119.77(19) . . ?
C9 C8 C5 124.2(2) . . ?
C8 C9 S2 119.46(19) . . ?
C8 C9 C10 125.2(2) . . ?
C10 C9 S2 115.35(18) . . ?
C11 C10 C9 121.9(2) . . ?
C15 C10 C9 120.8(2) . . ?
C15 C10 C11 117.3(2) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.3(2) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.3(2) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C14 117.4(2) . . ?
C12 C13 C16 121.6(3) . . ?
C14 C13 C16 121.0(3) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.6(2) . . ?
C15 C14 H14 119.2 . . ?
C10 C15 H15 119.5 . . ?
C14 C15 C10 121.1(2) . . ?
C14 C15 H15 119.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 P2 122.40(19) . . ?
C18 C17 C22 118.7(2) . . ?
C22 C17 P2 118.58(19) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.9(3) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 H22 119.6 . . ?
C21 C22 C17 120.7(2) . . ?
C21 C22 H22 119.6 . . ?
C24 C23 P2 123.8(2) . . ?
C24 C23 C28 119.0(2) . . ?
C28 C23 P2 117.17(18) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.5(2) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(2) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.4(3) . . ?
C28 C27 H27 120.3 . . ?
C23 C28 H28 119.6 . . ?
C27 C28 C23 120.8(2) . . ?
C27 C28 H28 119.6 . . ?
C30 C29 P1 116.64(18) . . ?
C34 C29 P1 123.97(19) . . ?
C34 C29 C30 119.3(2) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.1(2) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.1(3) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.1(2) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.1(2) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.3(2) . . ?
C33 C34 H34 119.9 . . ?
C36 C35 P1 120.64(18) . . ?
C36 C35 C40 119.5(2) . . ?
C40 C35 P1 119.75(19) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(2) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.1(2) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.1(2) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.2(2) . . ?
C40 C39 H39 119.9 . . ?
C35 C40 H40 120.0 . . ?
C39 C40 C35 120.0(2) . . ?
C39 C40 H40 120.0 . . ?
C42 C41 N1 120.7(2) . . ?
C42 C41 C46 118.6(2) . . ?
C46 C41 N1 120.7(2) . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.8(2) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(2) . . ?
C44 C43 H43 120.0 . . ?
O1 C44 C43 124.9(2) . . ?
O1 C44 C45 115.6(2) . . ?
C45 C44 C43 119.5(2) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(2) . . ?
C46 C45 H45 119.8 . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.6(2) . . ?
C45 C46 H46 119.7 . . ?
O1 C47 H47A 109.5 . . ?
O1 C47 H47B 109.5 . . ?
O1 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
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 S1 2.1290(8) . ?
Ni1 S2 2.1322(7) . ?
Ni1 P1 2.1425(7) . ?
Ni1 P2 2.1323(7) . ?
S1 C8 1.747(3) . ?
S2 C9 1.762(2) . ?
P1 P2 2.5841(9) . ?
P1 N1 1.718(2) . ?
P1 C29 1.814(2) . ?
P1 C35 1.803(3) . ?
P2 N1 1.7096(19) . ?
P2 C17 1.802(3) . ?
P2 C23 1.809(2) . ?
O1 C44 1.366(3) . ?
O1 C47 1.418(3) . ?
N1 C41 1.424(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.506(4) . ?
C2 C3 1.383(4) . ?
C2 C7 1.380(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(4) . ?
C5 C6 1.388(4) . ?
C5 C8 1.485(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.342(4) . ?
C9 C10 1.485(3) . ?
C10 C11 1.388(4) . ?
C10 C15 1.387(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(4) . ?
C13 C14 1.384(4) . ?
C13 C16 1.497(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(4) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.385(4) . ?
C17 C22 1.395(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.371(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(3) . ?
C23 C28 1.394(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.374(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(4) . ?
C29 C34 1.386(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.376(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(3) . ?
C35 C40 1.392(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.378(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.383(3) . ?
C41 C46 1.389(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.381(4) . ?
C44 C45 1.380(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.380(4) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
