# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ww
_database_code_depnum_ccdc_archive 'CCDC 2081110'
loop_
_audit_author_name
_audit_author_address
'Tao Li'
;Sichuan University of Science and Engineering
China
;
_audit_update_record             
;
2021-04-30 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_audit_creation_date             2020-09-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.874(17)
_cell_length_b                   16.683(12)
_cell_length_c                   16.979(12)
_cell_angle_alpha                118.128(4)
_cell_angle_beta                 102.945(4)
_cell_angle_gamma                94.354(6)
_cell_volume                     2112(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3946
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.756
_shelx_estimated_absorpt_T_min   0.643
_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_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5557
_reflns_number_total             7306
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.199
_refine_diff_density_min         -1.783
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0666
_refine_ls_restrained_S_all      1.031
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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) . ?

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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ww_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2081179'
loop_
_audit_author_name
_audit_author_address
'Tao Li'
;Sichuan University of Science and Engineering
China
;
_audit_update_record             
;
2021-04-30 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_audit_creation_date             2020-09-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8890(18)
_cell_length_b                   14.156(3)
_cell_length_c                   16.604(3)
_cell_angle_alpha                99.930(3)
_cell_angle_beta                 100.826(3)
_cell_angle_gamma                95.150(3)
_cell_volume                     2005.2(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6290
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.920
_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_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5920
_reflns_number_total             6981
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.037
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 . ?

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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
