# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data_mj_ni_dadt_ni_no_cl_0ma
_database_code_depnum_ccdc_archive 'CCDC 2195745'
loop_
_audit_author_name
_audit_author_address
'MANISH JANA'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2022-08-08 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_audit_creation_date             2022-08-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        Ni_dadt_Ni_NO_Cl
_chemical_formula_moiety         'C21 H28 Cl N3 Ni2 O S2'
_chemical_formula_sum            'C21 H28 Cl N3 Ni2 O S2'
_chemical_formula_weight         555.45
_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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.8828(7)
_cell_length_b                   24.2495(13)
_cell_length_c                   7.6958(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.9590(10)
_cell_angle_gamma                90
_cell_volume                     2299.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    39400
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      68.496
_cell_measurement_theta_min      3.587
_shelx_estimated_absorpt_T_max   0.790
_shelx_estimated_absorpt_T_min   0.638
_exptl_absorpt_coefficient_mu    4.945
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1299 before and 0.0885 after correction. The Ratio of minimum to maximum transmission is 0.6159. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            65673
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.498
_diffrn_reflns_theta_min         3.587
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3905
_reflns_number_total             4235
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.124
_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)+(0.0367P)²+2.5234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0862
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C12(H12A,H12B), C2(H2A,H2B), C11(H11A,H11B), C20(H20A,H20B),
 C10(H10A,H10B), C13(H13A,H13B), C21(H21A,H21B), C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C5(H5), C15(H15), C8(H8), C19(H19), C6(H6), C16(H16), C7(H7),
 C17(H17), C18(H18)
;
_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 0.72178(3) 0.41205(2) 0.58395(5) 0.02133(11) Uani 1 1 d . . . . .
Ni2 Ni 0.72211(3) 0.44991(2) 0.24345(5) 0.02579(12) Uani 1 1 d . . . . .
Cl1 Cl 0.73104(4) 0.35451(2) 0.23815(7) 0.02631(14) Uani 1 1 d . . . . .
S1 S 0.59857(5) 0.46491(2) 0.40516(8) 0.02527(14) Uani 1 1 d . . . . .
S2 S 0.83232(5) 0.47453(2) 0.53356(8) 0.02743(14) Uani 1 1 d . . . . .
N3 N 0.60131(15) 0.36266(8) 0.6062(3) 0.0211(4) Uani 1 1 d . . . . .
N2 N 0.85176(15) 0.37056(8) 0.7325(3) 0.0220(4) Uani 1 1 d . . . . .
N1 N 0.72095(16) 0.48661(9) 0.0630(3) 0.0283(4) Uani 1 1 d . . . . .
O1 O 0.7183(2) 0.51547(10) -0.0581(3) 0.0560(6) Uani 1 1 d . . . . .
C3 C 0.56160(18) 0.38895(10) 0.7538(3) 0.0223(5) Uani 1 1 d . . . . .
H3A H 0.545281 0.428154 0.721282 0.027 Uiso 1 1 calc R . . . .
H3B H 0.622103 0.388234 0.867988 0.027 Uiso 1 1 calc R . . . .
C4 C 0.46253(18) 0.36375(10) 0.7927(3) 0.0238(5) Uani 1 1 d . . . . .
C12 C 0.83365(19) 0.31017(10) 0.7372(3) 0.0249(5) Uani 1 1 d . . . . .
H12A H 0.898896 0.293051 0.821229 0.030 Uiso 1 1 calc R . . . .
H12B H 0.825273 0.294917 0.614492 0.030 Uiso 1 1 calc R . . . .
C2 C 0.51434(18) 0.36224(10) 0.4265(3) 0.0244(5) Uani 1 1 d . . . . .
H2A H 0.449833 0.342753 0.440870 0.029 Uiso 1 1 calc R . . . .
H2B H 0.540937 0.341372 0.337409 0.029 Uiso 1 1 calc R . . . .
C14 C 0.98460(19) 0.37166(10) 1.0559(3) 0.0258(5) Uani 1 1 d . . . . .
C11 C 0.73529(18) 0.29393(10) 0.7961(3) 0.0243(5) Uani 1 1 d . . . . .
H11A H 0.734386 0.315643 0.904565 0.029 Uiso 1 1 calc R . . . .
H11B H 0.740661 0.254437 0.830158 0.029 Uiso 1 1 calc R . . . .
C20 C 0.94084(19) 0.37782(11) 0.6440(3) 0.0276(5) Uani 1 1 d . . . . .
H20A H 0.920936 0.358001 0.526466 0.033 Uiso 1 1 calc R . . . .
H20B H 1.008511 0.361196 0.722495 0.033 Uiso 1 1 calc R . . . .
C10 C 0.63023(18) 0.30372(9) 0.6461(3) 0.0231(5) Uani 1 1 d . . . . .
H10A H 0.636040 0.285872 0.533651 0.028 Uiso 1 1 calc R . . . .
H10B H 0.570366 0.285446 0.680489 0.028 Uiso 1 1 calc R . . . .
C13 C 0.88358(18) 0.39525(10) 0.9214(3) 0.0244(5) Uani 1 1 d . . . . .
H13A H 0.821986 0.390545 0.972580 0.029 Uiso 1 1 calc R . . . .
H13B H 0.894594 0.435358 0.910495 0.029 Uiso 1 1 calc R . . . .
C9 C 0.4725(2) 0.32019(10) 0.9141(3) 0.0287(5) Uani 1 1 d . . . . .
H9 H 0.541880 0.304454 0.969016 0.034 Uiso 1 1 calc R . . . .
C5 C 0.3600(2) 0.38696(11) 0.7178(4) 0.0308(5) Uani 1 1 d . . . . .
H5 H 0.351741 0.417079 0.635957 0.037 Uiso 1 1 calc R . . . .
C15 C 0.9799(2) 0.32342(11) 1.1525(3) 0.0301(5) Uani 1 1 d . . . . .
H15 H 0.912586 0.304771 1.132728 0.036 Uiso 1 1 calc R . . . .
C8 C 0.3821(2) 0.29943(11) 0.9560(4) 0.0341(6) Uani 1 1 d . . . . .
H8 H 0.389809 0.269238 1.037440 0.041 Uiso 1 1 calc R . . . .
C19 C 1.0829(2) 0.39906(12) 1.0931(4) 0.0356(6) Uani 1 1 d . . . . .
H19 H 1.087241 0.432707 1.032357 0.043 Uiso 1 1 calc R . . . .
C21 C 0.9612(2) 0.43779(11) 0.6117(4) 0.0330(6) Uani 1 1 d . . . . .
H21A H 1.000684 0.440708 0.519393 0.040 Uiso 1 1 calc R . . . .
H21B H 1.006639 0.454617 0.725809 0.040 Uiso 1 1 calc R . . . .
C1 C 0.48097(19) 0.41944(10) 0.3522(3) 0.0273(5) Uani 1 1 d . . . . .
H1A H 0.425863 0.434376 0.406181 0.033 Uiso 1 1 calc R . . . .
H1B H 0.448221 0.417501 0.218860 0.033 Uiso 1 1 calc R . . . .
C6 C 0.2702(2) 0.36665(12) 0.7613(4) 0.0379(6) Uani 1 1 d . . . . .
H6 H 0.201049 0.383018 0.709717 0.045 Uiso 1 1 calc R . . . .
C16 C 1.0721(2) 0.30235(12) 1.2767(4) 0.0375(6) Uani 1 1 d . . . . .
H16 H 1.067647 0.269272 1.340303 0.045 Uiso 1 1 calc R . . . .
C7 C 0.2808(2) 0.32270(12) 0.8792(4) 0.0360(6) Uani 1 1 d . . . . .
H7 H 0.219024 0.308466 0.907547 0.043 Uiso 1 1 calc R . . . .
C17 C 1.1706(2) 0.32932(13) 1.3086(4) 0.0399(6) Uani 1 1 d . . . . .
H17 H 1.234112 0.314459 1.391681 0.048 Uiso 1 1 calc R . . . .
C18 C 1.1758(2) 0.37798(13) 1.2185(4) 0.0426(7) Uani 1 1 d . . . . .
H18 H 1.242751 0.397199 1.241800 0.051 Uiso 1 1 calc R . . . .


_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 Ni2 2.7778(6) . ?
Ni1 S1 2.1868(7) . ?
Ni1 S2 2.1901(7) . ?
Ni1 N3 2.0067(18) . ?
Ni1 N2 2.002(2) . ?
Ni2 Cl1 2.3172(7) . ?
Ni2 S1 2.3173(7) . ?
Ni2 S2 2.3468(8) . ?
Ni2 N1 1.646(2) . ?
S1 C1 1.821(2) . ?
S2 C21 1.825(3) . ?
N3 C3 1.516(3) . ?
N3 C2 1.505(3) . ?
N3 C10 1.486(3) . ?
N2 C12 1.485(3) . ?
N2 C20 1.506(3) . ?
N2 C13 1.514(3) . ?
N1 O1 1.158(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.521(3) . ?
C4 C9 1.391(3) . ?
C4 C5 1.396(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.517(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.514(3) . ?
C14 C13 1.519(3) . ?
C14 C15 1.397(4) . ?
C14 C19 1.384(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.519(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.511(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C8 1.390(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.386(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.397(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C6 H6 0.9500 . ?
C6 C7 1.381(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(4) . ?
C7 H7 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.380(4) . ?
C18 H18 0.9500 . ?

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 Ni2 54.073(18) . . ?
S1 Ni1 S2 82.71(3) . . ?
S2 Ni1 Ni2 54.85(2) . . ?
N3 Ni1 Ni2 119.45(6) . . ?
N3 Ni1 S1 88.05(6) . . ?
N3 Ni1 S2 170.74(6) . . ?
N2 Ni1 Ni2 118.28(5) . . ?
N2 Ni1 S1 170.69(6) . . ?
N2 Ni1 S2 88.28(6) . . ?
N2 Ni1 N3 100.97(8) . . ?
Cl1 Ni2 Ni1 72.563(19) . . ?
Cl1 Ni2 S1 102.21(2) . . ?
Cl1 Ni2 S2 104.56(3) . . ?
S1 Ni2 Ni1 49.833(18) . . ?
S1 Ni2 S2 76.63(2) . . ?
S2 Ni2 Ni1 49.731(17) . . ?
N1 Ni2 Ni1 166.56(8) . . ?
N1 Ni2 Cl1 120.88(8) . . ?
N1 Ni2 S1 121.98(7) . . ?
N1 Ni2 S2 121.28(8) . . ?
Ni1 S1 Ni2 76.09(2) . . ?
C1 S1 Ni1 100.94(8) . . ?
C1 S1 Ni2 116.20(8) . . ?
Ni1 S2 Ni2 75.42(2) . . ?
C21 S2 Ni1 100.36(8) . . ?
C21 S2 Ni2 115.42(9) . . ?
C3 N3 Ni1 104.56(13) . . ?
C2 N3 Ni1 108.22(14) . . ?
C2 N3 C3 111.61(17) . . ?
C10 N3 Ni1 115.98(13) . . ?
C10 N3 C3 111.61(17) . . ?
C10 N3 C2 104.96(17) . . ?
C12 N2 Ni1 113.47(14) . . ?
C12 N2 C20 105.78(17) . . ?
C12 N2 C13 111.56(18) . . ?
C20 N2 Ni1 107.68(14) . . ?
C20 N2 C13 111.06(17) . . ?
C13 N2 Ni1 107.27(13) . . ?
O1 N1 Ni2 175.4(2) . . ?
N3 C3 H3A 107.9 . . ?
N3 C3 H3B 107.9 . . ?
N3 C3 C4 117.66(18) . . ?
H3A C3 H3B 107.2 . . ?
C4 C3 H3A 107.9 . . ?
C4 C3 H3B 107.9 . . ?
C9 C4 C3 121.2(2) . . ?
C9 C4 C5 118.3(2) . . ?
C5 C4 C3 120.3(2) . . ?
N2 C12 H12A 108.6 . . ?
N2 C12 H12B 108.6 . . ?
N2 C12 C11 114.45(18) . . ?
H12A C12 H12B 107.6 . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
N3 C2 H2A 108.9 . . ?
N3 C2 H2B 108.9 . . ?
N3 C2 C1 113.22(19) . . ?
H2A C2 H2B 107.7 . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
C15 C14 C13 121.1(2) . . ?
C19 C14 C13 120.7(2) . . ?
C19 C14 C15 118.1(2) . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C12 C11 C10 111.7(2) . . ?
H11A C11 H11B 107.9 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
N2 C20 H20A 109.2 . . ?
N2 C20 H20B 109.2 . . ?
N2 C20 C21 112.2(2) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
N3 C10 C11 114.92(18) . . ?
N3 C10 H10A 108.5 . . ?
N3 C10 H10B 108.5 . . ?
C11 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
N2 C13 C14 116.34(19) . . ?
N2 C13 H13A 108.2 . . ?
N2 C13 H13B 108.2 . . ?
C14 C13 H13A 108.2 . . ?
C14 C13 H13B 108.2 . . ?
H13A C13 H13B 107.4 . . ?
C4 C9 H9 119.6 . . ?
C8 C9 C4 120.7(2) . . ?
C8 C9 H9 119.6 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.9(2) . . ?
C6 C5 H5 119.6 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 H15 119.5 . . ?
C9 C8 H8 119.9 . . ?
C7 C8 C9 120.1(2) . . ?
C7 C8 H8 119.9 . . ?
C14 C19 H19 119.5 . . ?
C14 C19 C18 121.0(3) . . ?
C18 C19 H19 119.5 . . ?
S2 C21 H21A 109.7 . . ?
S2 C21 H21B 109.7 . . ?
C20 C21 S2 109.84(16) . . ?
C20 C21 H21A 109.7 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
S1 C1 H1A 109.6 . . ?
S1 C1 H1B 109.6 . . ?
C2 C1 S1 110.12(16) . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.2 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.9 . . ?
C8 C7 H7 120.2 . . ?
C6 C7 C8 119.7(2) . . ?
C6 C7 H7 120.2 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(3) . . ?
C18 C17 H17 120.3 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.2(3) . . ?
C17 C18 H18 119.9 . . ?

_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_mj_ni_ni_n3_0maa
_database_code_depnum_ccdc_archive 'CCDC 2368992'
loop_
_audit_author_name
_audit_author_address
'MANISH JANA'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2024-07-08 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_audit_creation_date             2024-07-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Ni_Dadt_Bz_Ni_NO_N3_MeCN
_chemical_formula_moiety         'C21 H28 N6 Ni2 O S2, C2 H3 N'
_chemical_formula_sum            'C23 H31 N7 Ni2 O S2'
_chemical_formula_weight         603.09
_chemical_absolute_configuration unk
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.1749(3)
_cell_length_b                   8.9892(2)
_cell_length_c                   13.4302(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.6500(10)
_cell_angle_gamma                90
_cell_volume                     1313.68(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9656
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      71.163
_cell_measurement_theta_min      3.683
_shelx_estimated_absorpt_T_max   0.720
_shelx_estimated_absorpt_T_min   0.540
_exptl_absorpt_coefficient_mu    3.511
_exptl_absorpt_correction_T_max  0.7534
_exptl_absorpt_correction_T_min  0.6006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0839 before and 0.0652 after correction.
The Ratio of minimum to maximum transmission is 0.7972.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            39447
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.269
_diffrn_reflns_theta_min         3.682
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                4861
_reflns_number_total             5076
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5076
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.041
_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)+(0.0429P)²+0.5282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0725
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.99(2)
 0.01(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C12(H12A,H12B), C20(H20A,H20B), C13(H13A,H13B), C2(H2A,H2B),
 C10(H10A,H10B), C11(H11A,H11B), C1(H1A,H1B), C21(H21A,H21B)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C5(H5), C15(H15), C7(H7), C6(H6), C19(H19), C16(H16),
 C17(H17), C18(H18)
3.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_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 0.85537(5) 0.76404(6) 0.46674(4) 0.01403(14) Uani 1 1 d . . . . .
Ni2 Ni 0.88588(6) 0.38919(6) 0.54748(5) 0.01888(15) Uani 1 1 d . . . . .
S1 S 0.98289(8) 0.61844(9) 0.59587(7) 0.01730(18) Uani 1 1 d . . . . .
S2 S 0.96314(8) 0.70644(9) 0.38114(7) 0.01829(18) Uani 1 1 d . . . . .
O1 O 0.7856(3) 0.3830(4) 0.3147(2) 0.0343(7) Uani 1 1 d . . . . .
N1 N 0.7916(3) 0.8304(3) 0.5730(2) 0.0151(6) Uani 1 1 d . . . . .
N2 N 0.7270(3) 0.8559(3) 0.3260(2) 0.0170(6) Uani 1 1 d . . . . .
N5 N 0.7283(3) 0.3272(4) 0.6482(3) 0.0247(7) Uani 1 1 d . . . . .
N3 N 0.8092(3) 0.3771(4) 0.4099(3) 0.0231(6) Uani 1 1 d . . . . .
N4 N 0.8294(3) 0.3674(4) 0.6674(3) 0.0269(7) Uani 1 1 d . . . . .
C4 C 0.6592(3) 0.7564(4) 0.6690(3) 0.0214(7) Uani 1 1 d . . . . .
N6 N 0.6321(3) 0.2873(5) 0.6356(3) 0.0344(8) Uani 1 1 d . . . . .
C3 C 0.6985(3) 0.7221(4) 0.5786(3) 0.0163(7) Uani 1 1 d . . . . .
H3A H 0.734102 0.620807 0.591328 0.020 Uiso 1 1 calc R U . . .
H3B H 0.624589 0.721877 0.505606 0.020 Uiso 1 1 calc R U . . .
C12 C 0.6772(3) 1.0016(4) 0.3405(3) 0.0188(7) Uani 1 1 d . . . . .
H12A H 0.606414 1.028522 0.269071 0.023 Uiso 1 1 calc R U . . .
H12B H 0.741176 1.078487 0.356848 0.023 Uiso 1 1 calc R U . . .
C20 C 0.7753(3) 0.8812(4) 0.2420(3) 0.0201(7) Uani 1 1 d . . . . .
H20A H 0.823483 0.974638 0.260455 0.024 Uiso 1 1 calc R U . . .
H20B H 0.705162 0.893225 0.167219 0.024 Uiso 1 1 calc R U . . .
C13 C 0.6305(3) 0.7356(4) 0.2859(3) 0.0191(7) Uani 1 1 d . . . . .
H13A H 0.672693 0.638842 0.294788 0.023 Uiso 1 1 calc R U . . .
H13B H 0.590406 0.734480 0.335756 0.023 Uiso 1 1 calc R U . . .
C14 C 0.5311(3) 0.7456(4) 0.1676(3) 0.0232(8) Uani 1 1 d . . . . .
C2 C 0.9028(3) 0.8393(4) 0.6836(3) 0.0195(7) Uani 1 1 d . . . . .
H2A H 0.877565 0.870096 0.741049 0.023 Uiso 1 1 calc R U . . .
H2B H 0.959394 0.915971 0.680125 0.023 Uiso 1 1 calc R U . . .
C9 C 0.5629(3) 0.8550(4) 0.6479(3) 0.0244(8) Uani 1 1 d . . . . .
H9 H 0.520166 0.898600 0.576152 0.029 Uiso 1 1 calc R U . . .
C10 C 0.7401(3) 0.9855(4) 0.5473(3) 0.0175(7) Uani 1 1 d . . . . .
H10A H 0.807339 1.054875 0.556955 0.021 Uiso 1 1 calc R U . . .
H10B H 0.710238 1.013418 0.602238 0.021 Uiso 1 1 calc R U . . .
C11 C 0.6360(3) 1.0061(4) 0.4312(3) 0.0195(7) Uani 1 1 d . . . . .
H11A H 0.574189 0.926919 0.416942 0.023 Uiso 1 1 calc R U . . .
H11B H 0.595629 1.102857 0.427751 0.023 Uiso 1 1 calc R U . . .
C8 C 0.5291(4) 0.8898(5) 0.7312(4) 0.0334(9) Uani 1 1 d . . . . .
H8 H 0.463061 0.956784 0.715962 0.040 Uiso 1 1 calc R U . . .
C5 C 0.7155(4) 0.6888(5) 0.7725(4) 0.0313(9) Uani 1 1 d . . . . .
H5 H 0.777611 0.616412 0.786619 0.038 Uiso 1 1 calc R U . . .
C1 C 0.9698(3) 0.6917(4) 0.7168(3) 0.0221(7) Uani 1 1 d . . . . .
H1A H 0.923442 0.621308 0.740423 0.026 Uiso 1 1 calc R U . . .
H1B H 1.052477 0.705904 0.779680 0.026 Uiso 1 1 calc R U . . .
C21 C 0.8553(3) 0.7553(5) 0.2386(3) 0.0235(7) Uani 1 1 d . . . . .
H21A H 0.900750 0.786015 0.196679 0.028 Uiso 1 1 calc R U . . .
H21B H 0.803761 0.668154 0.200698 0.028 Uiso 1 1 calc R U . . .
C15 C 0.4293(4) 0.8359(5) 0.1386(4) 0.0346(10) Uani 1 1 d . . . . .
H15 H 0.420154 0.895230 0.192938 0.042 Uiso 1 1 calc R U . . .
C7 C 0.5908(5) 0.8278(5) 0.8361(4) 0.0401(12) Uani 1 1 d . . . . .
H7 H 0.570128 0.855725 0.893875 0.048 Uiso 1 1 calc R U . . .
C6 C 0.6824(5) 0.7252(6) 0.8564(4) 0.0413(11) Uani 1 1 d . . . . .
H6 H 0.723077 0.679209 0.927434 0.050 Uiso 1 1 calc R U . . .
C19 C 0.5393(4) 0.6536(6) 0.0873(4) 0.0365(11) Uani 1 1 d . . . . .
H19 H 0.608394 0.589976 0.108194 0.044 Uiso 1 1 calc R U . . .
C16 C 0.3395(5) 0.8378(6) 0.0263(5) 0.0493(14) Uani 1 1 d . . . . .
H16 H 0.270173 0.901492 0.003668 0.059 Uiso 1 1 calc R U . . .
C17 C 0.3526(5) 0.7462(7) -0.0512(4) 0.0481(14) Uani 1 1 d . . . . .
H17 H 0.292151 0.749120 -0.126725 0.058 Uiso 1 1 calc R U . . .
C18 C 0.4496(5) 0.6531(7) -0.0212(4) 0.0485(14) Uani 1 1 d . . . . .
H18 H 0.455625 0.588253 -0.074466 0.058 Uiso 1 1 calc R U . . .
C23 C 0.9671(6) 0.0549(7) 0.9389(5) 0.0595(15) Uani 1 1 d . . . . .
N7 N 1.0558(7) -0.0047(10) 0.9705(8) 0.125(3) Uani 1 1 d . . . . .
C22 C 0.8505(6) 0.1314(9) 0.8923(6) 0.0690(18) Uani 1 1 d . . . . .
H22A H 0.784357 0.060333 0.851638 0.103 Uiso 1 1 calc R U . . .
H22B H 0.850603 0.209166 0.841234 0.103 Uiso 1 1 calc R U . . .
H22C H 0.837361 0.176662 0.952513 0.103 Uiso 1 1 calc R U . . .


_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 2.1715(10) . ?
Ni1 S2 2.1597(10) . ?
Ni1 N1 1.997(3) . ?
Ni1 N2 2.012(3) . ?
Ni2 S1 2.3185(10) . ?
Ni2 S2 2.3272(10) 2_746 ?
Ni2 N3 1.659(3) . ?
Ni2 N4 2.024(3) . ?
S1 C1 1.824(4) . ?
S2 C21 1.824(4) . ?
O1 N3 1.179(4) . ?
N1 C3 1.521(4) . ?
N1 C2 1.497(4) . ?
N1 C10 1.504(4) . ?
N2 C12 1.493(4) . ?
N2 C20 1.505(4) . ?
N2 C13 1.507(4) . ?
N5 N4 1.195(5) . ?
N5 N6 1.162(5) . ?
C4 C3 1.523(5) . ?
C4 C9 1.393(5) . ?
C4 C5 1.385(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.511(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.506(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.507(5) . ?
C14 C15 1.383(6) . ?
C14 C19 1.398(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.516(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.391(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.517(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C8 H8 0.9500 . ?
C8 C7 1.382(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C15 H15 0.9500 . ?
C15 C16 1.411(7) . ?
C7 H7 0.9500 . ?
C7 C6 1.378(7) . ?
C6 H6 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.374(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.353(8) . ?
C18 H18 0.9500 . ?
C23 N7 1.105(9) . ?
C23 C22 1.443(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
S2 Ni1 S1 83.87(4) . . ?
N1 Ni1 S1 88.69(9) . . ?
N1 Ni1 S2 167.32(9) . . ?
N1 Ni1 N2 99.32(12) . . ?
N2 Ni1 S1 166.79(9) . . ?
N2 Ni1 S2 89.97(9) . . ?
S1 Ni2 S2 107.64(4) . 2_746 ?
N3 Ni2 S1 109.37(12) . . ?
N3 Ni2 S2 111.00(11) . 2_746 ?
N3 Ni2 N4 131.16(15) . . ?
N4 Ni2 S1 100.09(10) . . ?
N4 Ni2 S2 95.24(10) . 2_746 ?
Ni1 S1 Ni2 102.71(4) . . ?
C1 S1 Ni1 100.19(13) . . ?
C1 S1 Ni2 109.47(13) . . ?
Ni1 S2 Ni2 99.65(4) . 2_756 ?
C21 S2 Ni1 100.22(12) . . ?
C21 S2 Ni2 109.04(14) . 2_756 ?
C3 N1 Ni1 112.4(2) . . ?
C2 N1 Ni1 104.9(2) . . ?
C2 N1 C3 110.3(3) . . ?
C2 N1 C10 106.0(3) . . ?
C10 N1 Ni1 111.6(2) . . ?
C10 N1 C3 111.2(3) . . ?
C12 N2 Ni1 115.3(2) . . ?
C12 N2 C20 106.5(3) . . ?
C12 N2 C13 112.2(3) . . ?
C20 N2 Ni1 111.5(2) . . ?
C20 N2 C13 110.2(3) . . ?
C13 N2 Ni1 101.2(2) . . ?
N6 N5 N4 176.4(4) . . ?
O1 N3 Ni2 161.3(3) . . ?
N5 N4 Ni2 122.9(3) . . ?
C9 C4 C3 120.2(3) . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 C9 118.5(3) . . ?
N1 C3 C4 114.7(3) . . ?
N1 C3 H3A 108.6 . . ?
N1 C3 H3B 108.6 . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
N2 C12 H12A 108.4 . . ?
N2 C12 H12B 108.4 . . ?
N2 C12 C11 115.5(3) . . ?
H12A C12 H12B 107.5 . . ?
C11 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
N2 C20 H20A 109.1 . . ?
N2 C20 H20B 109.1 . . ?
N2 C20 C21 112.6(3) . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
N2 C13 H13A 107.9 . . ?
N2 C13 H13B 107.9 . . ?
H13A C13 H13B 107.2 . . ?
C14 C13 N2 117.5(3) . . ?
C14 C13 H13A 107.9 . . ?
C14 C13 H13B 107.9 . . ?
C15 C14 C13 121.7(4) . . ?
C15 C14 C19 119.6(4) . . ?
C19 C14 C13 118.5(4) . . ?
N1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
N1 C2 C1 111.9(3) . . ?
H2A C2 H2B 107.9 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C4 C9 H9 119.8 . . ?
C8 C9 C4 120.3(4) . . ?
C8 C9 H9 119.8 . . ?
N1 C10 H10A 108.6 . . ?
N1 C10 H10B 108.6 . . ?
N1 C10 C11 114.8(3) . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C12 C11 C10 113.5(3) . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C9 C8 H8 119.7 . . ?
C7 C8 C9 120.5(4) . . ?
C7 C8 H8 119.7 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(4) . . ?
C6 C5 H5 119.5 . . ?
S1 C1 H1A 110.2 . . ?
S1 C1 H1B 110.2 . . ?
C2 C1 S1 107.7(2) . . ?
C2 C1 H1A 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
S2 C21 H21A 110.0 . . ?
S2 C21 H21B 110.0 . . ?
C20 C21 S2 108.7(2) . . ?
C20 C21 H21A 110.0 . . ?
C20 C21 H21B 110.0 . . ?
H21A C21 H21B 108.3 . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.4(5) . . ?
C16 C15 H15 120.8 . . ?
C8 C7 H7 120.2 . . ?
C6 C7 C8 119.5(4) . . ?
C6 C7 H7 120.2 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(4) . . ?
C7 C6 H6 120.0 . . ?
C14 C19 H19 119.2 . . ?
C18 C19 C14 121.5(5) . . ?
C18 C19 H19 119.2 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.9(5) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.5(4) . . ?
C18 C17 H17 119.3 . . ?
C19 C18 H18 120.5 . . ?
C17 C18 C19 119.0(5) . . ?
C17 C18 H18 120.5 . . ?
N7 C23 C22 177.3(9) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 S1 C1 C2 -12.9(3) . . . . ?
Ni1 S2 C21 C20 29.9(3) . . . . ?
Ni1 N1 C3 C4 172.5(2) . . . . ?
Ni1 N1 C2 C1 -57.9(3) . . . . ?
Ni1 N1 C10 C11 58.6(3) . . . . ?
Ni1 N2 C12 C11 -49.4(4) . . . . ?
Ni1 N2 C20 C21 39.7(3) . . . . ?
Ni1 N2 C13 C14 -165.8(3) . . . . ?
Ni2 S1 C1 C2 -120.4(2) . . . . ?
Ni2 S2 C21 C20 -74.1(3) 2_756 . . . ?
S1 Ni2 N3 O1 47.6(10) . . . . ?
S2 Ni2 N3 O1 -71.0(10) 2_746 . . . ?
N1 C2 C1 S1 46.0(3) . . . . ?
N1 C10 C11 C12 -71.7(4) . . . . ?
N2 C12 C11 C10 65.3(4) . . . . ?
N2 C20 C21 S2 -46.1(4) . . . . ?
N2 C13 C14 C15 -81.8(4) . . . . ?
N2 C13 C14 C19 102.3(4) . . . . ?
N4 Ni2 N3 O1 171.2(9) . . . . ?
C4 C9 C8 C7 0.3(6) . . . . ?
C4 C5 C6 C7 1.3(7) . . . . ?
C3 N1 C2 C1 63.4(4) . . . . ?
C3 N1 C10 C11 -67.8(4) . . . . ?
C3 C4 C9 C8 -178.1(4) . . . . ?
C3 C4 C5 C6 177.4(4) . . . . ?
C12 N2 C20 C21 166.3(3) . . . . ?
C12 N2 C13 C14 70.8(4) . . . . ?
C20 N2 C12 C11 -173.6(3) . . . . ?
C20 N2 C13 C14 -47.7(4) . . . . ?
C13 N2 C12 C11 65.7(4) . . . . ?
C13 N2 C20 C21 -71.8(4) . . . . ?
C13 C14 C15 C16 -179.2(4) . . . . ?
C13 C14 C19 C18 177.6(4) . . . . ?
C14 C15 C16 C17 2.3(7) . . . . ?
C14 C19 C18 C17 1.4(7) . . . . ?
C2 N1 C3 C4 55.8(4) . . . . ?
C2 N1 C10 C11 172.3(3) . . . . ?
C9 C4 C3 N1 86.4(4) . . . . ?
C9 C4 C5 C6 -4.1(6) . . . . ?
C9 C8 C7 C6 -3.2(7) . . . . ?
C10 N1 C3 C4 -61.5(4) . . . . ?
C10 N1 C2 C1 -176.1(3) . . . . ?
C8 C7 C6 C5 2.4(8) . . . . ?
C5 C4 C3 N1 -95.1(4) . . . . ?
C5 C4 C9 C8 3.3(6) . . . . ?
C15 C14 C19 C18 1.6(6) . . . . ?
C15 C16 C17 C18 0.7(8) . . . . ?
C19 C14 C15 C16 -3.4(6) . . . . ?
C16 C17 C18 C19 -2.6(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.99(2)
2 0.01(2)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeCN Ether'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Heat-sensitive,Oxygen-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_mj_ni_ni_n3_dmf_0ma
_database_code_depnum_ccdc_archive 'CCDC 2368990'
loop_
_audit_author_name
_audit_author_address
'MANISH JANA'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2024-07-08 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_audit_creation_date             2024-07-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Ni_Dadt_Bz_Ni_NO_N3_DMF
_chemical_formula_moiety         'C21 H28 N6 Ni2 O S2, C3 H7 N O'
_chemical_formula_sum            'C24 H35 N7 Ni2 O2 S2'
_chemical_formula_weight         635.13
_chemical_absolute_configuration unk
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.2300(7)
_cell_length_b                   9.0117(5)
_cell_length_c                   13.4991(8)
_cell_angle_alpha                90
_cell_angle_beta                 115.129(3)
_cell_angle_gamma                90
_cell_volume                     1346.96(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9365
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      66.801
_cell_measurement_theta_min      3.616
_shelx_estimated_absorpt_T_max   0.722
_shelx_estimated_absorpt_T_min   0.393
_exptl_absorpt_coefficient_mu    3.483
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6078
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1286 before and 0.0935 after correction.
The Ratio of minimum to maximum transmission is 0.8074.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38955
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.184
_diffrn_reflns_theta_max         67.184
_diffrn_reflns_theta_min         3.616
_diffrn_ambient_temperature      110.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.863
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                4330
_reflns_number_total             4744
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Flack x determined using 1902 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.023(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4744
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.074
_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)+(0.0273P)²+3.1591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0966
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C10(H10A,H10B), C3(H3A,H3B), C2(H2A,H2B),
 C11(H11A,H11B), C21(H21A,H21B), C20(H20A,H20B), C1(H1B,H1A)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C9(H9), C15(H15), C18(H18), C5(H5), C16(H16), C8(H8), C17(H17),
 C6(H6), C7(H7), C22(H22)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_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 0.61073(8) 0.53221(10) 0.46658(8) 0.0169(2) Uani 1 1 d . . . . .
Ni2 Ni 0.33651(9) 0.66153(11) 0.44980(8) 0.0210(3) Uani 1 1 d . . . . .
S1 S 0.42241(12) 0.47176(17) 0.39057(12) 0.0201(3) Uani 1 1 d . . . . .
S2 S 0.61566(13) 0.39244(16) 0.59951(12) 0.0200(3) Uani 1 1 d . . . . .
O1 O 0.4643(4) 0.6483(6) 0.6778(4) 0.0335(11) Uani 1 1 d . . . . .
N4 N 0.1674(5) 0.6403(6) 0.3295(4) 0.0269(12) Uani 1 1 d . . . . .
N6 N -0.0041(5) 0.5566(7) 0.3505(5) 0.0317(14) Uani 1 1 d . . . . .
N2 N 0.7774(4) 0.6024(5) 0.5631(4) 0.0157(10) Uani 1 1 d . . . . .
N1 N 0.5963(4) 0.6187(5) 0.3237(4) 0.0182(11) Uani 1 1 d . . . . .
N5 N 0.0821(5) 0.5981(6) 0.3430(4) 0.0237(12) Uani 1 1 d . . . . .
N3 N 0.3925(5) 0.6498(6) 0.5861(4) 0.0233(11) Uani 1 1 d . . . . .
C12 C 0.8001(5) 0.7570(7) 0.5327(5) 0.0196(13) Uani 1 1 d . . . . .
H12A H 0.744038 0.826299 0.544719 0.023 Uiso 1 1 calc R U . . .
H12B H 0.883325 0.786571 0.582746 0.023 Uiso 1 1 calc R U . . .
C13 C 0.8731(5) 0.4943(6) 0.5654(5) 0.0187(13) Uani 1 1 d . . . . .
H13A H 0.850617 0.394031 0.580374 0.022 Uiso 1 1 calc R U . . .
H13B H 0.871767 0.491817 0.491541 0.022 Uiso 1 1 calc R U . . .
C10 C 0.6554(5) 0.7647(7) 0.3314(5) 0.0220(13) Uani 1 1 d . . . . .
H10A H 0.607583 0.841399 0.347861 0.026 Uiso 1 1 calc R U . . .
H10B H 0.653477 0.788624 0.259044 0.026 Uiso 1 1 calc R U . . .
C3 C 0.6535(5) 0.4989(7) 0.2822(5) 0.0202(13) Uani 1 1 d . . . . .
H3A H 0.741712 0.500821 0.328085 0.024 Uiso 1 1 calc R U . . .
H3B H 0.623403 0.401634 0.294245 0.024 Uiso 1 1 calc R U . . .
C14 C 1.0002(5) 0.5258(8) 0.6471(5) 0.0202(12) Uani 1 1 d . . . . .
C19 C 1.0511(6) 0.4495(7) 0.7461(5) 0.0255(14) Uani 1 1 d . . . . .
H19 H 1.004570 0.376851 0.762025 0.031 Uiso 1 1 calc R U . . .
C4 C 0.6331(5) 0.5065(7) 0.1639(5) 0.0205(13) Uani 1 1 d . . . . .
C2 C 0.4658(5) 0.6366(7) 0.2444(5) 0.0206(13) Uani 1 1 d . . . . .
H2A H 0.460202 0.646980 0.169388 0.025 Uiso 1 1 calc R U . . .
H2B H 0.433489 0.728571 0.262153 0.025 Uiso 1 1 calc R U . . .
C9 C 0.7007(6) 0.6012(7) 0.1295(5) 0.0224(13) Uani 1 1 d . . . . .
H9 H 0.761920 0.662046 0.180918 0.027 Uiso 1 1 calc R U . . .
C15 C 1.0723(5) 0.6290(7) 0.6239(6) 0.0237(14) Uani 1 1 d . . . . .
H15 H 1.040503 0.679165 0.555540 0.028 Uiso 1 1 calc R U . . .
C11 C 0.7850(5) 0.7739(7) 0.4167(5) 0.0204(13) Uani 1 1 d . . . . .
H11A H 0.832542 0.695642 0.401521 0.024 Uiso 1 1 calc R U . . .
H11B H 0.818838 0.871013 0.409564 0.024 Uiso 1 1 calc R U . . .
C21 C 0.7483(5) 0.4683(7) 0.7129(5) 0.0220(13) Uani 1 1 d . . . . .
H21A H 0.730727 0.484975 0.777112 0.026 Uiso 1 1 calc R U . . .
H21B H 0.816834 0.398096 0.734001 0.026 Uiso 1 1 calc R U . . .
C18 C 1.1690(6) 0.4780(8) 0.8223(5) 0.0286(15) Uani 1 1 d . . . . .
H18 H 1.202105 0.425945 0.889929 0.034 Uiso 1 1 calc R U . . .
C5 C 0.5485(6) 0.4126(8) 0.0876(6) 0.0291(15) Uani 1 1 d . . . . .
H5 H 0.504550 0.344444 0.110541 0.035 Uiso 1 1 calc R U . . .
C16 C 1.1886(6) 0.6582(8) 0.6993(6) 0.0323(16) Uani 1 1 d . . . . .
H16 H 1.235606 0.730157 0.683423 0.039 Uiso 1 1 calc R U . . .
C8 C 0.6778(6) 0.6057(8) 0.0187(6) 0.0328(16) Uani 1 1 d . . . . .
H8 H 0.721933 0.672205 -0.005090 0.039 Uiso 1 1 calc R U . . .
C20 C 0.7802(6) 0.6152(7) 0.6747(5) 0.0199(13) Uani 1 1 d . . . . .
H20A H 0.722100 0.692466 0.673573 0.024 Uiso 1 1 calc R U . . .
H20B H 0.861832 0.646739 0.727294 0.024 Uiso 1 1 calc R U . . .
C17 C 1.2375(6) 0.5825(8) 0.7989(6) 0.0349(18) Uani 1 1 d . . . . .
H17 H 1.317821 0.602780 0.850534 0.042 Uiso 1 1 calc R U . . .
C1 C 0.3900(5) 0.5066(8) 0.2479(5) 0.0237(14) Uani 1 1 d . . . . .
H1B H 0.409828 0.417911 0.215460 0.028 Uiso 1 1 calc R U . . .
H1A H 0.303172 0.529364 0.205605 0.028 Uiso 1 1 calc R U . . .
C6 C 0.5278(6) 0.4179(9) -0.0223(5) 0.0322(16) Uani 1 1 d . . . . .
H6 H 0.469278 0.354295 -0.073818 0.039 Uiso 1 1 calc R U . . .
C7 C 0.5916(6) 0.5144(9) -0.0562(5) 0.0340(17) Uani 1 1 d . . . . .
H7 H 0.576493 0.518454 -0.131200 0.041 Uiso 1 1 calc R U . . .
O2 O 0.1601(5) 0.3242(8) 0.0698(6) 0.0612(19) Uani 1 1 d . . . . .
N7 N -0.0387(5) 0.2922(7) 0.0340(5) 0.0338(14) Uani 1 1 d . . . . .
C23 C -0.1546(8) 0.2280(10) -0.0416(7) 0.048(2) Uani 1 1 d . . . . .
H23A H -0.176911 0.147721 -0.004781 0.072 Uiso 1 1 calc R U . . .
H23B H -0.147053 0.188583 -0.106034 0.072 Uiso 1 1 calc R U . . .
H23C H -0.217042 0.305031 -0.064292 0.072 Uiso 1 1 calc R U . . .
C24 C -0.0340(7) 0.3662(9) 0.1307(6) 0.0385(18) Uani 1 1 d . . . . .
H24A H -0.091588 0.448717 0.109026 0.058 Uiso 1 1 calc R U . . .
H24B H 0.047749 0.404381 0.173416 0.058 Uiso 1 1 calc R U . . .
H24C H -0.054872 0.295649 0.175167 0.058 Uiso 1 1 calc R U . . .
C22 C 0.0573(8) 0.2774(11) 0.0130(7) 0.048(2) Uani 1 1 d . . . . .
H22 H 0.045892 0.225907 -0.052036 0.058 Uiso 1 1 calc R U . . .


_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 2.1556(17) . ?
Ni1 S2 2.1721(18) . ?
Ni1 N2 1.999(5) . ?
Ni1 N1 2.017(5) . ?
Ni2 S1 2.3197(18) . ?
Ni2 S2 2.3337(18) 2_656 ?
Ni2 N4 2.025(5) . ?
Ni2 N3 1.672(5) . ?
S1 C1 1.821(6) . ?
S2 C21 1.825(6) . ?
O1 N3 1.175(7) . ?
N4 N5 1.193(8) . ?
N6 N5 1.163(8) . ?
N2 C12 1.510(7) . ?
N2 C13 1.513(7) . ?
N2 C20 1.496(7) . ?
N1 C10 1.484(8) . ?
N1 C3 1.517(7) . ?
N1 C2 1.506(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.505(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.503(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.515(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.509(8) . ?
C14 C19 1.393(9) . ?
C14 C15 1.405(9) . ?
C19 H19 0.9500 . ?
C19 C18 1.394(9) . ?
C4 C9 1.399(9) . ?
C4 C5 1.394(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.507(9) . ?
C9 H9 0.9500 . ?
C9 C8 1.399(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.531(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.384(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(10) . ?
C8 H8 0.9500 . ?
C8 C7 1.380(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C17 H17 0.9500 . ?
C1 H1B 0.9900 . ?
C1 H1A 0.9900 . ?
C6 H6 0.9500 . ?
C6 C7 1.370(11) . ?
C7 H7 0.9500 . ?
O2 C22 1.236(10) . ?
N7 C23 1.468(10) . ?
N7 C24 1.444(9) . ?
N7 C22 1.326(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22 H22 0.9500 . ?

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 84.03(6) . . ?
N2 Ni1 S1 167.87(15) . . ?
N2 Ni1 S2 88.98(15) . . ?
N2 Ni1 N1 98.7(2) . . ?
N1 Ni1 S1 90.03(15) . . ?
N1 Ni1 S2 166.99(15) . . ?
S1 Ni2 S2 110.73(7) . 2_656 ?
N4 Ni2 S1 96.43(17) . . ?
N4 Ni2 S2 98.64(17) . 2_656 ?
N3 Ni2 S1 107.40(19) . . ?
N3 Ni2 S2 109.6(2) . 2_656 ?
N3 Ni2 N4 132.7(3) . . ?
Ni1 S1 Ni2 101.44(7) . . ?
C1 S1 Ni1 99.71(19) . . ?
C1 S1 Ni2 108.1(2) . . ?
Ni1 S2 Ni2 101.76(7) . 2_646 ?
C21 S2 Ni1 100.3(2) . . ?
C21 S2 Ni2 109.4(2) . 2_646 ?
N5 N4 Ni2 124.7(5) . . ?
C12 N2 Ni1 111.7(4) . . ?
C12 N2 C13 111.7(4) . . ?
C13 N2 Ni1 112.0(3) . . ?
C20 N2 Ni1 105.2(3) . . ?
C20 N2 C12 105.9(4) . . ?
C20 N2 C13 110.0(4) . . ?
C10 N1 Ni1 115.7(4) . . ?
C10 N1 C3 111.7(4) . . ?
C10 N1 C2 107.0(4) . . ?
C3 N1 Ni1 102.2(3) . . ?
C2 N1 Ni1 110.9(4) . . ?
C2 N1 C3 109.3(4) . . ?
N6 N5 N4 176.6(6) . . ?
O1 N3 Ni2 159.0(5) . . ?
N2 C12 H12A 108.5 . . ?
N2 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C11 C12 N2 114.9(5) . . ?
C11 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
N2 C13 H13A 108.2 . . ?
N2 C13 H13B 108.2 . . ?
H13A C13 H13B 107.4 . . ?
C14 C13 N2 116.3(5) . . ?
C14 C13 H13A 108.2 . . ?
C14 C13 H13B 108.2 . . ?
N1 C10 H10A 108.5 . . ?
N1 C10 H10B 108.5 . . ?
N1 C10 C11 115.0(5) . . ?
H10A C10 H10B 107.5 . . ?
C11 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
N1 C3 H3A 107.9 . . ?
N1 C3 H3B 107.9 . . ?
H3A C3 H3B 107.2 . . ?
C4 C3 N1 117.6(5) . . ?
C4 C3 H3A 107.9 . . ?
C4 C3 H3B 107.9 . . ?
C19 C14 C13 120.8(6) . . ?
C19 C14 C15 118.3(6) . . ?
C15 C14 C13 120.9(5) . . ?
C14 C19 H19 119.4 . . ?
C14 C19 C18 121.2(6) . . ?
C18 C19 H19 119.4 . . ?
C9 C4 C3 121.6(6) . . ?
C5 C4 C3 119.5(6) . . ?
C5 C4 C9 118.8(6) . . ?
N1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
N1 C2 C1 112.0(5) . . ?
H2A C2 H2B 107.9 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C4 C9 H9 120.2 . . ?
C4 C9 C8 119.6(6) . . ?
C8 C9 H9 120.2 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(6) . . ?
C16 C15 H15 119.7 . . ?
C12 C11 C10 114.4(5) . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C10 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
S2 C21 H21A 110.2 . . ?
S2 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
C20 C21 S2 107.7(4) . . ?
C20 C21 H21A 110.2 . . ?
C20 C21 H21B 110.2 . . ?
C19 C18 H18 120.2 . . ?
C17 C18 C19 119.6(7) . . ?
C17 C18 H18 120.2 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(7) . . ?
C6 C5 H5 119.8 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(7) . . ?
C17 C16 H16 119.9 . . ?
C9 C8 H8 119.7 . . ?
C7 C8 C9 120.6(7) . . ?
C7 C8 H8 119.7 . . ?
N2 C20 C21 111.8(5) . . ?
N2 C20 H20A 109.2 . . ?
N2 C20 H20B 109.2 . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C18 C17 C16 120.0(6) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
S1 C1 H1B 110.1 . . ?
S1 C1 H1A 110.1 . . ?
C2 C1 S1 107.9(4) . . ?
C2 C1 H1B 110.1 . . ?
C2 C1 H1A 110.1 . . ?
H1B C1 H1A 108.4 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.3(7) . . ?
C7 C6 H6 119.8 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 C8 120.0(6) . . ?
C6 C7 H7 120.0 . . ?
C24 N7 C23 117.8(6) . . ?
C22 N7 C23 119.5(7) . . ?
C22 N7 C24 122.7(7) . . ?
N7 C23 H23A 109.5 . . ?
N7 C23 H23B 109.5 . . ?
N7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N7 C24 H24A 109.5 . . ?
N7 C24 H24B 109.5 . . ?
N7 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C22 N7 126.3(8) . . ?
O2 C22 H22 116.8 . . ?
N7 C22 H22 116.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 S1 C1 C2 -33.7(4) . . . . ?
Ni1 S2 C21 C20 13.2(4) . . . . ?
Ni1 N2 C12 C11 -58.4(5) . . . . ?
Ni1 N2 C13 C14 -171.9(4) . . . . ?
Ni1 N2 C20 C21 57.1(5) . . . . ?
Ni1 N1 C10 C11 49.7(6) . . . . ?
Ni1 N1 C3 C4 165.6(4) . . . . ?
Ni1 N1 C2 C1 -40.5(6) . . . . ?
Ni2 S1 C1 C2 71.8(4) . . . . ?
Ni2 S2 C21 C20 119.6(4) 2_646 . . . ?
S1 Ni2 N3 O1 60.2(15) . . . . ?
S2 Ni2 N3 O1 -60.1(15) 2_656 . . . ?
S2 C21 C20 N2 -45.6(6) . . . . ?
N4 Ni2 N3 O1 176.8(13) . . . . ?
N2 C12 C11 C10 70.8(7) . . . . ?
N2 C13 C14 C19 100.2(7) . . . . ?
N2 C13 C14 C15 -82.1(7) . . . . ?
N1 C10 C11 C12 -64.8(7) . . . . ?
N1 C3 C4 C9 80.6(7) . . . . ?
N1 C3 C4 C5 -102.2(7) . . . . ?
N1 C2 C1 S1 49.4(6) . . . . ?
C12 N2 C13 C14 62.0(7) . . . . ?
C12 N2 C20 C21 175.4(5) . . . . ?
C13 N2 C12 C11 67.9(6) . . . . ?
C13 N2 C20 C21 -63.7(6) . . . . ?
C13 C14 C19 C18 179.9(6) . . . . ?
C13 C14 C15 C16 179.6(6) . . . . ?
C10 N1 C3 C4 -70.1(6) . . . . ?
C10 N1 C2 C1 -167.5(5) . . . . ?
C3 N1 C10 C11 -66.7(6) . . . . ?
C3 N1 C2 C1 71.4(6) . . . . ?
C3 C4 C9 C8 -179.3(6) . . . . ?
C3 C4 C5 C6 179.9(6) . . . . ?
C14 C19 C18 C17 -0.8(10) . . . . ?
C14 C15 C16 C17 1.7(10) . . . . ?
C19 C14 C15 C16 -2.6(9) . . . . ?
C19 C18 C17 C16 -0.2(10) . . . . ?
C4 C9 C8 C7 -2.0(10) . . . . ?
C4 C5 C6 C7 0.8(11) . . . . ?
C2 N1 C10 C11 173.8(5) . . . . ?
C2 N1 C3 C4 48.1(7) . . . . ?
C9 C4 C5 C6 -2.9(10) . . . . ?
C9 C8 C7 C6 -0.2(10) . . . . ?
C15 C14 C19 C18 2.2(9) . . . . ?
C15 C16 C17 C18 -0.2(10) . . . . ?
C5 C4 C9 C8 3.5(9) . . . . ?
C5 C6 C7 C8 0.8(11) . . . . ?
C20 N2 C12 C11 -172.3(5) . . . . ?
C20 N2 C13 C14 -55.3(6) . . . . ?
C23 N7 C22 O2 -179.2(10) . . . . ?
C24 N7 C22 O2 -0.8(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMF Ether Layering'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_ni_ni_no_n3_meoh2_0ma
_database_code_depnum_ccdc_archive 'CCDC 2379907'
loop_
_audit_author_name
_audit_author_address
'MANISH JANA'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2024-08-26 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_audit_creation_date             2024-08-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H28 N6 Ni2 O S2, 1[CH3OH]'
_chemical_formula_sum            'C22 H32 N6 Ni2 O2 S2'
_chemical_formula_weight         594.07
_chemical_absolute_configuration unk
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.0943(4)
_cell_length_b                   9.0239(3)
_cell_length_c                   12.9900(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.259(2)
_cell_angle_gamma                90
_cell_volume                     1292.51(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      66.892
_cell_measurement_theta_min      4.208
_shelx_estimated_absorpt_T_max   0.716
_shelx_estimated_absorpt_T_min   0.413
_exptl_absorpt_coefficient_mu    3.575
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0837 before and 0.0646 after correction. The Ratio of minimum to maximum transmission is 0.8302. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34921
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.928
_diffrn_reflns_theta_max         66.928
_diffrn_reflns_theta_min         4.009
_diffrn_ambient_temperature      110.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4462
_reflns_number_total             4583
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.505
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.32(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4583
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0561P)²+3.8935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1236
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.68(4)
 0.32(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C17) = Uanis(C7)
Uanis(N5) = Uanis(N6)
Uanis(N5) = Uanis(N4A)
Uanis(C18) = Uanis(C6)
Uanis(C16) = Uanis(C8)
Uanis(C11) = Uanis(C10)
Uanis(C8) = Uanis(C5)
4.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C20(H20A,H20B), C12(H12A,H12B), C2(H2A,H2B), C3(H3A,H3B),
 C1(H1A,H1B), C10(H10A,H10B), C13(H13A,H13B), C21(H21A,H21B)
4.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C7(H7), C19(H19), C16(H16), C8(H8), C5(H5), C6(H6), C9(H9),
 C17(H17), C18(H18)
;
_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 0.89222(9) 0.62299(11) 0.54725(9) 0.0203(3) Uani 1 1 d . . . . .
Ni2 Ni 0.83865(10) 0.24206(12) 0.44920(9) 0.0229(3) Uani 1 1 d . . . . .
S2 S 0.89339(14) 0.47481(17) 0.41516(14) 0.0222(3) Uani 1 1 d . . . . .
S1 S 1.08145(14) 0.56350(18) 0.63209(15) 0.0240(3) Uani 1 1 d . . . . .
N4A N 0.6565(6) 0.2227(8) 0.3248(6) 0.0414(9) Uani 1 1 d . . . A 1
O1 O 0.9595(5) 0.2411(7) 0.6841(4) 0.0403(12) Uani 1 1 d . . . . .
N3 N 0.8929(5) 0.2257(7) 0.5885(5) 0.0280(13) Uani 1 1 d . . . . .
N1 N 0.9023(5) 0.7217(6) 0.6897(5) 0.0237(11) Uani 1 1 d . . . . .
N2 N 0.7277(5) 0.6920(6) 0.4406(5) 0.0228(12) Uani 1 1 d . . . . .
C11 C 0.7102(7) 0.8715(7) 0.5825(7) 0.0305(12) Uani 1 1 d . . . . .
H11A H 0.661456 0.794180 0.598593 0.037 Uiso 1 1 calc R U . . .
H11B H 0.673552 0.968770 0.585088 0.037 Uiso 1 1 calc R U . . .
C20 C 0.7338(7) 0.6986(8) 0.3281(6) 0.0280(15) Uani 1 1 d . . . . .
H20A H 0.795991 0.771882 0.331027 0.034 Uiso 1 1 calc R U . . .
H20B H 0.654644 0.732068 0.270409 0.034 Uiso 1 1 calc R U . . .
C12 C 0.7036(7) 0.8480(7) 0.4675(6) 0.0262(15) Uani 1 1 d . . . . .
H12A H 0.762829 0.914791 0.456572 0.031 Uiso 1 1 calc R U . . .
H12B H 0.621783 0.877557 0.412385 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5024(6) 0.6315(9) 0.3526(8) 0.0376(18) Uani 1 1 d . . . . .
C2 C 1.0313(6) 0.7507(8) 0.7692(6) 0.0286(15) Uani 1 1 d . . . . .
H2A H 1.035155 0.770914 0.845467 0.034 Uiso 1 1 calc R U . . .
H2B H 1.060805 0.839983 0.743890 0.034 Uiso 1 1 calc R U . . .
C3 C 0.8468(7) 0.6056(8) 0.7401(6) 0.0292(15) Uani 1 1 d . . . . .
H3A H 0.761936 0.588121 0.685994 0.035 Uiso 1 1 calc R U . . .
H3B H 0.891571 0.511462 0.747910 0.035 Uiso 1 1 calc R U . . .
N5 N 0.5880(6) 0.1845(8) 0.3422(6) 0.0414(9) Uani 1 1 d . . . . .
C1 C 1.1132(6) 0.6216(9) 0.7755(6) 0.0311(15) Uani 1 1 d . . . . .
H1A H 1.097927 0.538864 0.817910 0.037 Uiso 1 1 calc R U . . .
H1B H 1.199261 0.651677 0.814861 0.037 Uiso 1 1 calc R U . . .
C15 C 0.4308(7) 0.7278(10) 0.3797(10) 0.050(2) Uani 1 1 d . . . . .
H15 H 0.461367 0.767668 0.453903 0.060 Uiso 1 1 calc R U . . .
C10 C 0.8385(7) 0.8674(7) 0.6743(7) 0.0305(12) Uani 1 1 d . . . . .
H10A H 0.887351 0.943303 0.656679 0.037 Uiso 1 1 calc R U . . .
H10B H 0.835617 0.895568 0.746770 0.037 Uiso 1 1 calc R U . . .
C13 C 0.6274(6) 0.5892(7) 0.4367(6) 0.0254(15) Uani 1 1 d . . . . .
H13A H 0.645859 0.488183 0.418480 0.031 Uiso 1 1 calc R U . . .
H13B H 0.627196 0.585638 0.512731 0.031 Uiso 1 1 calc R U . . .
C21 C 0.7649(6) 0.5493(8) 0.2945(6) 0.0272(15) Uani 1 1 d . . . . .
H21A H 0.786227 0.560055 0.229011 0.033 Uiso 1 1 calc R U . . .
H21B H 0.694586 0.481582 0.273144 0.033 Uiso 1 1 calc R U . . .
C7 C 0.8477(9) 0.7146(12) 1.0633(10) 0.0605(19) Uani 1 1 d . . . . .
H7 H 0.849760 0.742230 1.134620 0.073 Uiso 1 1 calc R U . . .
C19 C 0.4534(8) 0.5687(11) 0.2447(9) 0.053(2) Uani 1 1 d . . . . .
H19 H 0.497844 0.496616 0.224013 0.064 Uiso 1 1 calc R U . . .
C16 C 0.3172(9) 0.7691(10) 0.3048(9) 0.0522(13) Uani 1 1 d . . . . .
H16 H 0.270193 0.835119 0.327409 0.063 Uiso 1 1 calc R U . . .
C8 C 0.7550(9) 0.7570(11) 0.9689(9) 0.0522(13) Uani 1 1 d . . . . .
H8 H 0.689825 0.810992 0.973533 0.063 Uiso 1 1 calc R U . . .
C4 C 0.8471(7) 0.6444(8) 0.8545(6) 0.0330(16) Uani 1 1 d . . . . .
C5 C 0.9408(9) 0.5972(11) 0.9537(9) 0.0522(13) Uani 1 1 d . . . . .
H5 H 1.005880 0.541180 0.950472 0.063 Uiso 1 1 calc R U . . .
C6 C 0.9399(9) 0.6316(13) 1.0581(9) 0.0613(19) Uani 1 1 d . . . . .
H6 H 1.003458 0.597272 1.125667 0.074 Uiso 1 1 calc R U . . .
N6 N 0.5005(6) 0.1365(8) 0.3527(6) 0.0414(9) Uani 1 1 d . . . . .
C9 C 0.7528(8) 0.7223(11) 0.8619(7) 0.044(2) Uani 1 1 d . . . . .
H9 H 0.686139 0.752728 0.795172 0.053 Uiso 1 1 calc R U . . .
C17 C 0.2741(10) 0.7170(12) 0.2019(10) 0.0605(19) Uani 1 1 d . . . . .
H17 H 0.197211 0.750192 0.148865 0.073 Uiso 1 1 calc R U . . .
C18 C 0.3392(9) 0.6128(14) 0.1679(9) 0.0613(19) Uani 1 1 d . . . . .
H18 H 0.305404 0.573170 0.093604 0.074 Uiso 1 1 calc R U . . .


_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 S2 2.1800(19) . ?
Ni1 S1 2.1606(19) . ?
Ni1 N1 2.012(6) . ?
Ni1 N2 2.000(6) . ?
Ni2 S2 2.2991(19) . ?
Ni2 S1 2.3417(18) 2_746 ?
Ni2 N4A 2.137(7) . ?
Ni2 N3 1.658(6) . ?
S2 C21 1.822(7) . ?
S1 C1 1.818(7) . ?
N4A N5 1.004(9) . ?
O1 N3 1.178(8) . ?
N1 C2 1.499(9) . ?
N1 C3 1.529(8) . ?
N1 C10 1.495(9) . ?
N2 C20 1.495(9) . ?
N2 C12 1.507(8) . ?
N2 C13 1.511(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.478(10) . ?
C11 C10 1.520(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.511(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 C15 1.371(12) . ?
C14 C13 1.506(10) . ?
C14 C19 1.399(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.509(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.525(10) . ?
N5 N6 1.202(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C15 H15 0.9500 . ?
C15 C16 1.369(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C7 H7 0.9500 . ?
C7 C8 1.333(14) . ?
C7 C6 1.368(16) . ?
C19 H19 0.9500 . ?
C19 C18 1.389(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.306(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.413(13) . ?
C4 C5 1.388(13) . ?
C4 C9 1.377(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(14) . ?
C6 H6 0.9500 . ?
C9 H9 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.409(16) . ?
C18 H18 0.9500 . ?

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 84.32(7) . . ?
N1 Ni1 S2 167.98(18) . . ?
N1 Ni1 S1 89.42(17) . . ?
N2 Ni1 S2 88.41(17) . . ?
N2 Ni1 S1 167.02(17) . . ?
N2 Ni1 N1 99.6(2) . . ?
S2 Ni2 S1 109.70(7) . 2_746 ?
N4A Ni2 S2 102.6(2) . . ?
N4A Ni2 S1 95.21(19) . 2_746 ?
N3 Ni2 S2 106.0(2) . . ?
N3 Ni2 S1 112.3(2) . 2_746 ?
N3 Ni2 N4A 129.8(3) . . ?
Ni1 S2 Ni2 108.27(8) . . ?
C21 S2 Ni1 99.9(2) . . ?
C21 S2 Ni2 106.9(2) . . ?
Ni1 S1 Ni2 98.39(7) . 2_756 ?
C1 S1 Ni1 100.6(2) . . ?
C1 S1 Ni2 108.1(3) . 2_756 ?
N5 N4A Ni2 123.2(7) . . ?
O1 N3 Ni2 158.8(5) . . ?
C2 N1 Ni1 111.3(4) . . ?
C2 N1 C3 109.9(5) . . ?
C3 N1 Ni1 102.6(4) . . ?
C10 N1 Ni1 115.7(5) . . ?
C10 N1 C2 105.8(5) . . ?
C10 N1 C3 111.6(5) . . ?
C20 N2 Ni1 104.8(4) . . ?
C20 N2 C12 106.3(5) . . ?
C20 N2 C13 110.7(5) . . ?
C12 N2 Ni1 111.3(4) . . ?
C12 N2 C13 110.6(5) . . ?
C13 N2 Ni1 112.9(4) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C12 C11 C10 113.8(6) . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
N2 C20 H20A 109.3 . . ?
N2 C20 H20B 109.3 . . ?
N2 C20 C21 111.4(5) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
N2 C12 H12A 108.4 . . ?
N2 C12 H12B 108.4 . . ?
C11 C12 N2 115.6(6) . . ?
C11 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
H12A C12 H12B 107.4 . . ?
C15 C14 C13 121.8(8) . . ?
C15 C14 C19 117.5(8) . . ?
C19 C14 C13 120.6(7) . . ?
N1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
N1 C2 C1 112.2(6) . . ?
H2A C2 H2B 107.9 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
N1 C3 H3A 108.4 . . ?
N1 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C4 C3 N1 115.7(6) . . ?
C4 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
N4A N5 N6 174.1(10) . . ?
S1 C1 H1A 110.1 . . ?
S1 C1 H1B 110.1 . . ?
C2 C1 S1 108.0(5) . . ?
C2 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
C14 C15 H15 118.5 . . ?
C16 C15 C14 123.0(10) . . ?
C16 C15 H15 118.5 . . ?
N1 C10 C11 115.5(6) . . ?
N1 C10 H10A 108.4 . . ?
N1 C10 H10B 108.4 . . ?
C11 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
N2 C13 H13A 108.5 . . ?
N2 C13 H13B 108.5 . . ?
C14 C13 N2 115.0(6) . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
S2 C21 H21A 110.1 . . ?
S2 C21 H21B 110.1 . . ?
C20 C21 S2 107.8(5) . . ?
C20 C21 H21A 110.1 . . ?
C20 C21 H21B 110.1 . . ?
H21A C21 H21B 108.5 . . ?
C8 C7 H7 119.8 . . ?
C8 C7 C6 120.4(11) . . ?
C6 C7 H7 119.8 . . ?
C14 C19 H19 120.3 . . ?
C18 C19 C14 119.4(9) . . ?
C18 C19 H19 120.3 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.5(10) . . ?
C17 C16 H16 120.3 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.7(9) . . ?
C9 C8 H8 119.7 . . ?
C5 C4 C3 120.5(8) . . ?
C9 C4 C3 121.0(7) . . ?
C9 C4 C5 118.4(8) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(9) . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 120.1(10) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C9 H9 120.0 . . ?
C4 C9 C8 120.0(8) . . ?
C4 C9 H9 120.0 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.4(10) . . ?
C18 C17 H17 119.3 . . ?
C19 C18 C17 119.0(10) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 S2 C21 C20 14.0(5) . . . . ?
Ni1 S1 C1 C2 -29.8(5) . . . . ?
Ni1 N1 C2 C1 -42.3(6) . . . . ?
Ni1 N1 C3 C4 176.9(5) . . . . ?
Ni1 N1 C10 C11 47.2(7) . . . . ?
Ni1 N2 C20 C21 58.9(6) . . . . ?
Ni1 N2 C12 C11 -58.6(7) . . . . ?
Ni1 N2 C13 C14 -176.6(5) . . . . ?
Ni2 S2 C21 C20 126.7(4) . . . . ?
Ni2 S1 C1 C2 72.7(5) 2_756 . . . ?
S2 Ni2 N3 O1 -34.2(16) . . . . ?
S1 Ni2 N3 O1 85.5(16) 2_746 . . . ?
N4A Ni2 N3 O1 -156.5(15) . . . . ?
N1 C2 C1 S1 47.5(7) . . . . ?
N1 C3 C4 C5 -93.9(9) . . . . ?
N1 C3 C4 C9 88.4(9) . . . . ?
N2 C20 C21 S2 -47.4(7) . . . . ?
C20 N2 C12 C11 -172.1(6) . . . . ?
C20 N2 C13 C14 -59.6(8) . . . . ?
C12 N2 C20 C21 176.8(6) . . . . ?
C12 N2 C13 C14 58.0(8) . . . . ?
C12 C11 C10 N1 -64.7(8) . . . . ?
C14 C15 C16 C17 -0.9(14) . . . . ?
C14 C19 C18 C17 -1.6(15) . . . . ?
C2 N1 C3 C4 58.4(8) . . . . ?
C2 N1 C10 C11 170.8(6) . . . . ?
C3 N1 C2 C1 70.7(7) . . . . ?
C3 N1 C10 C11 -69.6(8) . . . . ?
C3 C4 C5 C6 -179.3(8) . . . . ?
C3 C4 C9 C8 180.0(7) . . . . ?
C15 C14 C13 N2 -87.2(9) . . . . ?
C15 C14 C19 C18 4.0(14) . . . . ?
C15 C16 C17 C18 3.5(15) . . . . ?
C10 N1 C2 C1 -168.7(6) . . . . ?
C10 N1 C3 C4 -58.6(8) . . . . ?
C10 C11 C12 N2 72.5(8) . . . . ?
C13 N2 C20 C21 -63.1(7) . . . . ?
C13 N2 C12 C11 67.7(8) . . . . ?
C13 C14 C15 C16 179.4(8) . . . . ?
C13 C14 C19 C18 -178.3(8) . . . . ?
C7 C8 C9 C4 -0.2(14) . . . . ?
C19 C14 C15 C16 -2.9(13) . . . . ?
C19 C14 C13 N2 95.2(9) . . . . ?
C16 C17 C18 C19 -2.3(16) . . . . ?
C8 C7 C6 C5 3.4(16) . . . . ?
C4 C5 C6 C7 -1.3(16) . . . . ?
C5 C4 C9 C8 2.3(13) . . . . ?
C6 C7 C8 C9 -2.7(16) . . . . ?
C9 C4 C5 C6 -1.5(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.380 1.000 208.6 42.8 '2 CH3OH'

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.68(4)
2 0.32(4)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeOH Ether'
_chemical_properties_physical    
Air-sensitive,Oxygen-sensitive,Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_mj_ni_ni_cl_pph3_0m
_database_code_depnum_ccdc_archive 'CCDC 2378998'
loop_
_audit_author_name
_audit_author_address
'MANISH JANA'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2024-08-21 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_audit_creation_date             2024-07-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C21 H28 N2 Ni1.5 S2), Cl4 Ni, 2(C2 H3 N)'
_chemical_formula_sum            'C46 H62 Cl4 N6 Ni4 S4'
_chemical_formula_weight         1203.89
_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'
Cl Cl 0.1484 0.1585 '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'

_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                   12.1770(10)
_cell_length_b                   12.5543(10)
_cell_length_c                   18.8033(15)
_cell_angle_alpha                85.080(2)
_cell_angle_beta                 82.619(3)
_cell_angle_gamma                63.925(2)
_cell_volume                     2559.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      25.399
_cell_measurement_theta_min      2.261
_shelx_estimated_absorpt_T_max   0.605
_shelx_estimated_absorpt_T_min   0.456
_exptl_absorpt_coefficient_mu    1.860
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1644 before and 0.0853 after correction.
The Ratio of minimum to maximum transmission is 0.8336.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54246
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.561
_diffrn_reflns_theta_min         2.081
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7773
_reflns_number_total             9420
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         9420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.039
_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)+(0.0487P)²+1.5027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0886
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00J(H00A,H00B), C00K(H00C,H00D), C00L(H00E,H00F), C00M(H00G,H00H), C00N(H00Q,
 H00R), C00Q(H00I,H00J), C00R(H00K,H00L), C00S(H00M,H00N), C00U(H00S,H00U),
 C00Y(H00O,H00P), C010(H01A,H01B), C012(H01F,H01G), C014(H01I,H01K), C016(H01L,
 H01M), C017(H01N,H01O), C019(H01P,H01Q), C01F(H01S,H01T), C01G(H01U,H01V)
2.b Aromatic/amide H refined with riding coordinates:
 C00T(H00T), C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z), C011(H011),
 C013(H013), C015(H015), C018(H018), C01A(H01R), C01C(H01C), C01D(H01D),
 C01E(H01E), C01H(H01H), C01J(H01J), C01K(H01W), C01M(H01X), C01N(H01Y),
 C01P(H01Z), C01Q(H01)
2.c Idealised Me refined as rotating group:
 C01S(H2,H,HA), C01T(H1,HB,HC)
;
_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
Ni01 Ni 0.02165(3) 0.67419(3) 0.57062(2) 0.01264(9) Uani 1 1 d . . . . .
Ni02 Ni 0.000000 0.500000 0.500000 0.01370(11) Uani 1 2 d S . P . .
Ni03 Ni 0.52611(3) 0.18749(3) 0.91323(2) 0.01482(9) Uani 1 1 d . . . . .
Ni04 Ni 0.500000 0.000000 1.000000 0.01633(12) Uani 1 2 d S . P . .
Ni05 Ni 0.08129(3) 0.08417(3) 0.77392(2) 0.01781(9) Uani 1 1 d . . . . .
S06 S -0.00993(6) 0.67530(6) 0.46014(3) 0.01505(14) Uani 1 1 d . . . . .
Cl07 Cl -0.03122(6) 0.03951(6) 0.70338(4) 0.01978(15) Uani 1 1 d . . . . .
S008 S -0.12575(6) 0.61948(6) 0.58421(4) 0.01550(15) Uani 1 1 d . . . . .
S009 S 0.51961(6) 0.15585(6) 1.02908(4) 0.01698(15) Uani 1 1 d . . . . .
S00A S 0.37607(6) 0.13674(6) 0.92981(4) 0.01762(15) Uani 1 1 d . . . . .
Cl0B Cl 0.05864(7) 0.08304(7) 0.89502(4) 0.02904(18) Uani 1 1 d . . . . .
Cl0C Cl 0.02875(8) 0.27613(7) 0.74352(4) 0.03338(19) Uani 1 1 d . . . . .
Cl0D Cl 0.27465(7) -0.05528(7) 0.74496(4) 0.0343(2) Uani 1 1 d . . . . .
N00E N 0.0329(2) 0.65293(18) 0.67588(11) 0.0136(5) Uani 1 1 d . . . . .
N00F N 0.5237(2) 0.18400(19) 0.80781(12) 0.0165(5) Uani 1 1 d . . . . .
N00G N 0.1575(2) 0.71978(19) 0.53850(11) 0.0139(5) Uani 1 1 d . . . . .
N00H N 0.6687(2) 0.22278(19) 0.91805(12) 0.0170(5) Uani 1 1 d . . . . .
C00I C 0.1856(2) 0.9104(2) 0.50752(15) 0.0160(6) Uani 1 1 d . . . . .
C00J C 0.0987(2) 0.8540(2) 0.52838(14) 0.0146(6) Uani 1 1 d . . . . .
H00A H 0.041420 0.876034 0.491005 0.017 Uiso 1 1 calc R U . . .
H00B H 0.049167 0.888613 0.573712 0.017 Uiso 1 1 calc R U . . .
C00K C 0.2131(3) 0.7046(2) 0.66553(14) 0.0181(6) Uani 1 1 d . . . . .
H00C H 0.151313 0.788189 0.670323 0.022 Uiso 1 1 calc R U . . .
H00D H 0.283074 0.692973 0.691871 0.022 Uiso 1 1 calc R U . . .
C00L C 0.0058(3) 0.5494(2) 0.70037(15) 0.0171(6) Uani 1 1 d . . . . .
H00E H 0.000754 0.542228 0.753404 0.021 Uiso 1 1 calc R U . . .
H00F H 0.074276 0.475891 0.681293 0.021 Uiso 1 1 calc R U . . .
C00M C 0.1567(2) 0.6236(2) 0.69834(15) 0.0170(6) Uani 1 1 d . . . . .
H00G H 0.213004 0.541139 0.685182 0.020 Uiso 1 1 calc R U . . .
H00H H 0.149490 0.626992 0.751233 0.020 Uiso 1 1 calc R U . . .
C00N C 0.4203(2) 0.2976(2) 0.78185(15) 0.0176(6) Uani 1 1 d . . . . .
H00Q H 0.342386 0.306758 0.810070 0.021 Uiso 1 1 calc R U . . .
H00R H 0.435759 0.365561 0.792171 0.021 Uiso 1 1 calc R U . . .
C00O C 0.4036(2) 0.3043(2) 0.70322(15) 0.0178(6) Uani 1 1 d . . . . .
C00P C -0.0772(3) 0.7708(2) 0.79025(15) 0.0181(6) Uani 1 1 d . . . . .
C00Q C -0.0639(3) 0.7677(2) 0.70932(14) 0.0162(6) Uani 1 1 d . . . . .
H00I H -0.044089 0.833571 0.689491 0.019 Uiso 1 1 calc R U . . .
H00J H -0.144453 0.783213 0.693894 0.019 Uiso 1 1 calc R U . . .
C00R C 0.1278(3) 0.6829(2) 0.41489(14) 0.0169(6) Uani 1 1 d . . . . .
H00K H 0.165406 0.622907 0.377329 0.020 Uiso 1 1 calc R U . . .
H00L H 0.106165 0.762251 0.391485 0.020 Uiso 1 1 calc R U . . .
C00S C -0.1124(3) 0.5610(2) 0.67639(14) 0.0174(6) Uani 1 1 d . . . . .
H00M H -0.182971 0.615026 0.708158 0.021 Uiso 1 1 calc R U . . .
H00N H -0.113669 0.482456 0.679615 0.021 Uiso 1 1 calc R U . . .
C00T C -0.0063(3) 0.8079(2) 0.82522(15) 0.0207(6) Uani 1 1 d . . . . .
H00T H 0.053853 0.827701 0.797993 0.025 Uiso 1 1 calc R U . . .
C00U C 0.6775(3) 0.1246(3) 1.04083(15) 0.0202(6) Uani 1 1 d . . . . .
H00S H 0.677653 0.184674 1.071581 0.024 Uiso 1 1 calc R U . . .
H00U H 0.718229 0.045591 1.064754 0.024 Uiso 1 1 calc R U . . .
C00V C 0.4667(3) 0.3505(2) 0.65221(15) 0.0219(6) Uani 1 1 d . . . . .
H00V H 0.523189 0.375489 0.667014 0.026 Uiso 1 1 calc R U . . .
C00W C 0.3204(3) 0.2698(3) 0.68029(16) 0.0242(7) Uani 1 1 d . . . . .
H00W H 0.276420 0.238576 0.714319 0.029 Uiso 1 1 calc R U . . .
C00X C -0.0226(3) 0.8161(3) 0.89960(16) 0.0249(7) Uani 1 1 d . . . . .
H00X H 0.026059 0.841882 0.922718 0.030 Uiso 1 1 calc R U . . .
C00Y C 0.2574(2) 0.6803(2) 0.58719(14) 0.0165(6) Uani 1 1 d . . . . .
H00O H 0.310691 0.720569 0.571057 0.020 Uiso 1 1 calc R U . . .
H00P H 0.308457 0.593952 0.582306 0.020 Uiso 1 1 calc R U . . .
C00Z C 0.2262(3) 0.9247(2) 0.43595(15) 0.0213(6) Uani 1 1 d . . . . .
H00Z H 0.199892 0.897217 0.398929 0.026 Uiso 1 1 calc R U . . .
C010 C 0.2188(2) 0.6599(2) 0.46883(14) 0.0158(6) Uani 1 1 d . . . . .
H01A H 0.263124 0.573378 0.478320 0.019 Uiso 1 1 calc R U . . .
H01B H 0.279975 0.688973 0.448113 0.019 Uiso 1 1 calc R U . . .
C011 C 0.3004(3) 0.2801(3) 0.60828(17) 0.0292(7) Uani 1 1 d . . . . .
H011 H 0.242841 0.256557 0.593516 0.035 Uiso 1 1 calc R U . . .
C012 C 0.6426(2) 0.1656(2) 0.76564(15) 0.0191(6) Uani 1 1 d . . . . .
H01F H 0.631772 0.172873 0.713886 0.023 Uiso 1 1 calc R U . . .
H01G H 0.704698 0.083962 0.775688 0.023 Uiso 1 1 calc R U . . .
C013 C 0.2237(3) 0.9543(2) 0.56035(15) 0.0197(6) Uani 1 1 d . . . . .
H013 H 0.195325 0.947404 0.609221 0.024 Uiso 1 1 calc R U . . .
C014 C 0.5007(3) 0.0782(2) 0.79698(15) 0.0206(6) Uani 1 1 d . . . . .
H01I H 0.571704 0.004828 0.810816 0.025 Uiso 1 1 calc R U . . .
H01K H 0.493369 0.074408 0.745538 0.025 Uiso 1 1 calc R U . . .
C015 C -0.1093(3) 0.7870(3) 0.93973(16) 0.0272(7) Uani 1 1 d . . . . .
H015 H -0.120343 0.792558 0.990444 0.033 Uiso 1 1 calc R U . . .
C016 C 0.6272(3) 0.3408(2) 0.95225(15) 0.0203(6) Uani 1 1 d . . . . .
H01L H 0.585219 0.337847 1.000590 0.024 Uiso 1 1 calc R U . . .
H01M H 0.700747 0.352242 0.958493 0.024 Uiso 1 1 calc R U . . .
C017 C 0.3851(3) 0.0846(3) 0.84087(15) 0.0228(6) Uani 1 1 d . . . . .
H01N H 0.385953 0.005109 0.845062 0.027 Uiso 1 1 calc R U . . .
H01O H 0.312272 0.139504 0.816747 0.027 Uiso 1 1 calc R U . . .
C018 C 0.4478(3) 0.3605(3) 0.58003(16) 0.0278(7) Uani 1 1 d . . . . .
H018 H 0.491587 0.391542 0.545829 0.033 Uiso 1 1 calc R U . . .
C019 C 0.7469(3) 0.1270(2) 0.96833(15) 0.0202(6) Uani 1 1 d . . . . .
H01P H 0.819315 0.140097 0.975105 0.024 Uiso 1 1 calc R U . . .
H01Q H 0.777063 0.049025 0.946289 0.024 Uiso 1 1 calc R U . . .
C01A C 0.3647(3) 0.3249(3) 0.55806(17) 0.0316(8) Uani 1 1 d . . . . .
H01R H 0.351881 0.331140 0.508785 0.038 Uiso 1 1 calc R U . . .
C01B C 0.5419(3) 0.4466(2) 0.91058(15) 0.0240(7) Uani 1 1 d . . . . .
C01C C 0.3021(3) 1.0075(3) 0.54295(16) 0.0247(7) Uani 1 1 d . . . . .
H01C H 0.327369 1.036438 0.579760 0.030 Uiso 1 1 calc R U . . .
C01D C 0.3041(3) 0.9783(3) 0.41844(17) 0.0265(7) Uani 1 1 d . . . . .
H01D H 0.330813 0.987666 0.369556 0.032 Uiso 1 1 calc R U . . .
C01E C -0.1646(3) 0.7426(3) 0.83188(16) 0.0246(7) Uani 1 1 d . . . . .
H01E H -0.214574 0.718084 0.809060 0.030 Uiso 1 1 calc R U . . .
C01F C 0.7522(3) 0.2173(3) 0.85074(15) 0.0214(6) Uani 1 1 d . . . . .
H01S H 0.817650 0.135163 0.846478 0.026 Uiso 1 1 calc R U . . .
H01T H 0.792276 0.269479 0.855787 0.026 Uiso 1 1 calc R U . . .
C01G C 0.6909(3) 0.2530(3) 0.78211(15) 0.0210(6) Uani 1 1 d . . . . .
H01U H 0.750661 0.256082 0.741973 0.025 Uiso 1 1 calc R U . . .
H01V H 0.621899 0.333208 0.786588 0.025 Uiso 1 1 calc R U . . .
C01H C 0.3437(3) 1.0187(3) 0.47209(17) 0.0288(7) Uani 1 1 d . . . . .
H01H H 0.398992 1.053824 0.460101 0.035 Uiso 1 1 calc R U . . .
N01I N 0.4085(3) 0.4516(3) 0.36070(19) 0.0545(9) Uani 1 1 d . . . . .
C01J C -0.1801(3) 0.7495(3) 0.90580(16) 0.0280(7) Uani 1 1 d . . . . .
H01J H -0.239202 0.728580 0.933307 0.034 Uiso 1 1 calc R U . . .
C01K C 0.4183(3) 0.4734(3) 0.91365(17) 0.0292(7) Uani 1 1 d . . . . .
H01W H 0.387204 0.423838 0.941344 0.035 Uiso 1 1 calc R U . . .
C01L C 0.4317(3) 0.3549(3) 0.35970(18) 0.0338(8) Uani 1 1 d . . . . .
C01M C 0.3391(4) 0.5728(3) 0.8763(2) 0.0442(10) Uani 1 1 d . . . . .
H01X H 0.254755 0.589750 0.877877 0.053 Uiso 1 1 calc R U . . .
C01N C 0.5850(4) 0.5224(3) 0.87115(18) 0.0377(8) Uani 1 1 d . . . . .
H01Y H 0.669375 0.505704 0.868850 0.045 Uiso 1 1 calc R U . . .
C01O C 0.0551(4) 0.4306(3) 0.9070(2) 0.0459(9) Uani 1 1 d . . . . .
C01P C 0.3828(4) 0.6465(3) 0.83723(19) 0.0519(12) Uani 1 1 d . . . . .
H01Z H 0.328941 0.714051 0.811640 0.062 Uiso 1 1 calc R U . . .
C01Q C 0.5051(5) 0.6217(3) 0.83545(19) 0.0506(11) Uani 1 1 d . . . . .
H01 H 0.534854 0.673534 0.809350 0.061 Uiso 1 1 calc R U . . .
N01R N 0.1384(4) 0.4505(4) 0.9030(3) 0.0822(13) Uani 1 1 d . . . . .
C01S C -0.0544(4) 0.4157(4) 0.9195(2) 0.0516(10) Uani 1 1 d . . . . .
H2 H -0.104370 0.452348 0.879427 0.077 Uiso 1 1 calc R U . . .
H H -0.100694 0.453663 0.964108 0.077 Uiso 1 1 calc R U . . .
HA H -0.034046 0.330908 0.923457 0.077 Uiso 1 1 calc R U . . .
C01T C 0.4606(4) 0.2300(3) 0.3583(2) 0.0554(12) Uani 1 1 d . . . . .
H1 H 0.517612 0.195227 0.315870 0.083 Uiso 1 1 calc R U . . .
HB H 0.384870 0.221320 0.356372 0.083 Uiso 1 1 calc R U . . .
HC H 0.498661 0.189142 0.401678 0.083 Uiso 1 1 calc R U . . .


_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
Ni01 Ni02 2.7767(4) . ?
Ni01 S06 2.1587(7) . ?
Ni01 S008 2.1667(7) . ?
Ni01 N00E 1.988(2) . ?
Ni01 N00G 1.986(2) . ?
Ni02 S06 2.2195(7) . ?
Ni02 S06 2.2195(7) 2_566 ?
Ni02 S008 2.2062(7) . ?
Ni02 S008 2.2062(7) 2_566 ?
Ni03 Ni04 2.8582(4) . ?
Ni03 S009 2.1782(8) . ?
Ni03 S00A 2.1643(8) . ?
Ni03 N00F 1.991(2) . ?
Ni03 N00H 1.986(2) . ?
Ni04 S009 2.1937(7) . ?
Ni04 S009 2.1937(7) 2_657 ?
Ni04 S00A 2.1937(7) . ?
Ni04 S00A 2.1937(7) 2_657 ?
Ni05 Cl07 2.2848(8) . ?
Ni05 Cl0B 2.2578(8) . ?
Ni05 Cl0C 2.2464(8) . ?
Ni05 Cl0D 2.2618(8) . ?
S06 C00R 1.818(3) . ?
S008 C00S 1.822(3) . ?
S009 C00U 1.824(3) . ?
S00A C017 1.820(3) . ?
N00E C00L 1.498(3) . ?
N00E C00M 1.495(3) . ?
N00E C00Q 1.527(3) . ?
N00F C00N 1.523(3) . ?
N00F C012 1.490(3) . ?
N00F C014 1.507(3) . ?
N00G C00J 1.519(3) . ?
N00G C00Y 1.498(3) . ?
N00G C010 1.504(3) . ?
N00H C016 1.511(3) . ?
N00H C019 1.508(3) . ?
N00H C01F 1.504(3) . ?
C00I C00J 1.510(4) . ?
C00I C00Z 1.398(4) . ?
C00I C013 1.394(4) . ?
C00J H00A 0.9900 . ?
C00J H00B 0.9900 . ?
C00K H00C 0.9900 . ?
C00K H00D 0.9900 . ?
C00K C00M 1.511(4) . ?
C00K C00Y 1.511(4) . ?
C00L H00E 0.9900 . ?
C00L H00F 0.9900 . ?
C00L C00S 1.505(4) . ?
C00M H00G 0.9900 . ?
C00M H00H 0.9900 . ?
C00N H00Q 0.9900 . ?
C00N H00R 0.9900 . ?
C00N C00O 1.509(4) . ?
C00O C00V 1.399(4) . ?
C00O C00W 1.389(4) . ?
C00P C00Q 1.512(4) . ?
C00P C00T 1.395(4) . ?
C00P C01E 1.394(4) . ?
C00Q H00I 0.9900 . ?
C00Q H00J 0.9900 . ?
C00R H00K 0.9900 . ?
C00R H00L 0.9900 . ?
C00R C010 1.515(4) . ?
C00S H00M 0.9900 . ?
C00S H00N 0.9900 . ?
C00T H00T 0.9500 . ?
C00T C00X 1.393(4) . ?
C00U H00S 0.9900 . ?
C00U H00U 0.9900 . ?
C00U C019 1.515(4) . ?
C00V H00V 0.9500 . ?
C00V C018 1.392(4) . ?
C00W H00W 0.9500 . ?
C00W C011 1.391(4) . ?
C00X H00X 0.9500 . ?
C00X C015 1.380(4) . ?
C00Y H00O 0.9900 . ?
C00Y H00P 0.9900 . ?
C00Z H00Z 0.9500 . ?
C00Z C01D 1.380(4) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C011 H011 0.9500 . ?
C011 C01A 1.387(5) . ?
C012 H01F 0.9900 . ?
C012 H01G 0.9900 . ?
C012 C01G 1.522(4) . ?
C013 H013 0.9500 . ?
C013 C01C 1.380(4) . ?
C014 H01I 0.9900 . ?
C014 H01K 0.9900 . ?
C014 C017 1.511(4) . ?
C015 H015 0.9500 . ?
C015 C01J 1.386(4) . ?
C016 H01L 0.9900 . ?
C016 H01M 0.9900 . ?
C016 C01B 1.508(4) . ?
C017 H01N 0.9900 . ?
C017 H01O 0.9900 . ?
C018 H018 0.9500 . ?
C018 C01A 1.390(5) . ?
C019 H01P 0.9900 . ?
C019 H01Q 0.9900 . ?
C01A H01R 0.9500 . ?
C01B C01K 1.385(4) . ?
C01B C01N 1.396(5) . ?
C01C H01C 0.9500 . ?
C01C C01H 1.382(4) . ?
C01D H01D 0.9500 . ?
C01D C01H 1.391(4) . ?
C01E H01E 0.9500 . ?
C01E C01J 1.384(4) . ?
C01F H01S 0.9900 . ?
C01F H01T 0.9900 . ?
C01F C01G 1.509(4) . ?
C01G H01U 0.9900 . ?
C01G H01V 0.9900 . ?
C01H H01H 0.9500 . ?
N01I C01L 1.120(5) . ?
C01J H01J 0.9500 . ?
C01K H01W 0.9500 . ?
C01K C01M 1.395(5) . ?
C01L C01T 1.451(5) . ?
C01M H01X 0.9500 . ?
C01M C01P 1.376(6) . ?
C01N H01Y 0.9500 . ?
C01N C01Q 1.382(5) . ?
C01O N01R 1.139(6) . ?
C01O C01S 1.413(6) . ?
C01P H01Z 0.9500 . ?
C01P C01Q 1.377(6) . ?
C01Q H01 0.9500 . ?
C01S H2 0.9800 . ?
C01S H 0.9800 . ?
C01S HA 0.9800 . ?
C01T H1 0.9800 . ?
C01T HB 0.9800 . ?
C01T HC 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
S06 Ni01 Ni02 51.615(18) . . ?
S06 Ni01 S008 79.60(3) . . ?
S008 Ni01 Ni02 51.214(18) . . ?
N00E Ni01 Ni02 118.24(6) . . ?
N00E Ni01 S06 168.53(7) . . ?
N00E Ni01 S008 89.50(7) . . ?
N00G Ni01 Ni02 119.97(6) . . ?
N00G Ni01 S06 89.65(6) . . ?
N00G Ni01 S008 169.09(6) . . ?
N00G Ni01 N00E 101.10(9) . . ?
Ni01 Ni02 Ni01 179.999(13) . 2_566 ?
S06 Ni02 Ni01 130.325(19) . 2_566 ?
S06 Ni02 Ni01 49.674(18) 2_566 2_566 ?
S06 Ni02 Ni01 130.328(19) 2_566 . ?
S06 Ni02 Ni01 49.674(19) . . ?
S06 Ni02 S06 180.0 2_566 . ?
S008 Ni02 Ni01 130.046(19) 2_566 . ?
S008 Ni02 Ni01 49.954(19) 2_566 2_566 ?
S008 Ni02 Ni01 49.954(19) . . ?
S008 Ni02 Ni01 130.046(19) . 2_566 ?
S008 Ni02 S06 102.55(2) . 2_566 ?
S008 Ni02 S06 102.54(2) 2_566 . ?
S008 Ni02 S06 77.45(2) . . ?
S008 Ni02 S06 77.45(2) 2_566 2_566 ?
S008 Ni02 S008 180.00(4) . 2_566 ?
S009 Ni03 Ni04 49.410(19) . . ?
S00A Ni03 Ni04 49.46(2) . . ?
S00A Ni03 S009 80.55(3) . . ?
N00F Ni03 Ni04 117.38(7) . . ?
N00F Ni03 S009 166.75(7) . . ?
N00F Ni03 S00A 88.98(7) . . ?
N00H Ni03 Ni04 120.74(7) . . ?
N00H Ni03 S009 88.27(7) . . ?
N00H Ni03 S00A 168.63(7) . . ?
N00H Ni03 N00F 101.77(9) . . ?
Ni03 Ni04 Ni03 180.0 . 2_657 ?
S009 Ni04 Ni03 48.939(19) 2_657 2_657 ?
S009 Ni04 Ni03 131.063(19) . 2_657 ?
S009 Ni04 Ni03 131.061(19) 2_657 . ?
S009 Ni04 Ni03 48.938(19) . . ?
S009 Ni04 S009 180.0 . 2_657 ?
S009 Ni04 S00A 100.44(3) . 2_657 ?
S009 Ni04 S00A 79.56(3) . . ?
S009 Ni04 S00A 79.56(3) 2_657 2_657 ?
S009 Ni04 S00A 100.44(3) 2_657 . ?
S00A Ni04 Ni03 48.57(2) . . ?
S00A Ni04 Ni03 131.43(2) . 2_657 ?
S00A Ni04 Ni03 48.57(2) 2_657 2_657 ?
S00A Ni04 Ni03 131.43(2) 2_657 . ?
S00A Ni04 S00A 180.0 2_657 . ?
Cl0B Ni05 Cl07 125.83(3) . . ?
Cl0B Ni05 Cl0D 104.75(3) . . ?
Cl0C Ni05 Cl07 101.77(3) . . ?
Cl0C Ni05 Cl0B 103.02(3) . . ?
Cl0C Ni05 Cl0D 120.55(4) . . ?
Cl0D Ni05 Cl07 102.61(3) . . ?
Ni01 S06 Ni02 78.71(2) . . ?
C00R S06 Ni01 100.19(9) . . ?
C00R S06 Ni02 118.84(9) . . ?
Ni01 S008 Ni02 78.83(2) . . ?
C00S S008 Ni01 99.81(9) . . ?
C00S S008 Ni02 116.79(9) . . ?
Ni03 S009 Ni04 81.65(2) . . ?
C00U S009 Ni03 98.95(10) . . ?
C00U S009 Ni04 113.32(10) . . ?
Ni03 S00A Ni04 81.97(3) . . ?
C017 S00A Ni03 99.64(10) . . ?
C017 S00A Ni04 113.11(10) . . ?
C00L N00E Ni01 106.90(15) . . ?
C00L N00E C00Q 111.5(2) . . ?
C00M N00E Ni01 115.09(16) . . ?
C00M N00E C00L 106.2(2) . . ?
C00M N00E C00Q 110.7(2) . . ?
C00Q N00E Ni01 106.54(15) . . ?
C00N N00F Ni03 109.86(16) . . ?
C012 N00F Ni03 113.69(17) . . ?
C012 N00F C00N 110.1(2) . . ?
C012 N00F C014 107.3(2) . . ?
C014 N00F Ni03 105.28(16) . . ?
C014 N00F C00N 110.4(2) . . ?
C00J N00G Ni01 106.56(15) . . ?
C00Y N00G Ni01 115.76(17) . . ?
C00Y N00G C00J 110.48(19) . . ?
C00Y N00G C010 105.5(2) . . ?
C010 N00G Ni01 107.05(15) . . ?
C010 N00G C00J 111.5(2) . . ?
C016 N00H Ni03 110.31(16) . . ?
C019 N00H Ni03 103.97(16) . . ?
C019 N00H C016 107.8(2) . . ?
C01F N00H Ni03 118.95(17) . . ?
C01F N00H C016 109.3(2) . . ?
C01F N00H C019 105.8(2) . . ?
C00Z C00I C00J 122.1(2) . . ?
C013 C00I C00J 119.8(2) . . ?
C013 C00I C00Z 118.1(3) . . ?
N00G C00J H00A 108.2 . . ?
N00G C00J H00B 108.2 . . ?
C00I C00J N00G 116.2(2) . . ?
C00I C00J H00A 108.2 . . ?
C00I C00J H00B 108.2 . . ?
H00A C00J H00B 107.4 . . ?
H00C C00K H00D 108.0 . . ?
C00M C00K H00C 109.3 . . ?
C00M C00K H00D 109.3 . . ?
C00Y C00K H00C 109.3 . . ?
C00Y C00K H00D 109.3 . . ?
C00Y C00K C00M 111.4(2) . . ?
N00E C00L H00E 109.1 . . ?
N00E C00L H00F 109.1 . . ?
N00E C00L C00S 112.7(2) . . ?
H00E C00L H00F 107.8 . . ?
C00S C00L H00E 109.1 . . ?
C00S C00L H00F 109.1 . . ?
N00E C00M C00K 114.5(2) . . ?
N00E C00M H00G 108.6 . . ?
N00E C00M H00H 108.6 . . ?
C00K C00M H00G 108.6 . . ?
C00K C00M H00H 108.6 . . ?
H00G C00M H00H 107.6 . . ?
N00F C00N H00Q 108.4 . . ?
N00F C00N H00R 108.4 . . ?
H00Q C00N H00R 107.4 . . ?
C00O C00N N00F 115.6(2) . . ?
C00O C00N H00Q 108.4 . . ?
C00O C00N H00R 108.4 . . ?
C00V C00O C00N 120.9(2) . . ?
C00W C00O C00N 120.5(3) . . ?
C00W C00O C00V 118.5(3) . . ?
C00T C00P C00Q 120.8(3) . . ?
C01E C00P C00Q 121.1(3) . . ?
C01E C00P C00T 118.0(3) . . ?
N00E C00Q H00I 108.2 . . ?
N00E C00Q H00J 108.2 . . ?
C00P C00Q N00E 116.4(2) . . ?
C00P C00Q H00I 108.2 . . ?
C00P C00Q H00J 108.2 . . ?
H00I C00Q H00J 107.3 . . ?
S06 C00R H00K 109.7 . . ?
S06 C00R H00L 109.7 . . ?
H00K C00R H00L 108.2 . . ?
C010 C00R S06 109.68(19) . . ?
C010 C00R H00K 109.7 . . ?
C010 C00R H00L 109.7 . . ?
S008 C00S H00M 109.7 . . ?
S008 C00S H00N 109.7 . . ?
C00L C00S S008 109.77(19) . . ?
C00L C00S H00M 109.7 . . ?
C00L C00S H00N 109.7 . . ?
H00M C00S H00N 108.2 . . ?
C00P C00T H00T 119.6 . . ?
C00X C00T C00P 120.8(3) . . ?
C00X C00T H00T 119.6 . . ?
S009 C00U H00S 109.8 . . ?
S009 C00U H00U 109.8 . . ?
H00S C00U H00U 108.2 . . ?
C019 C00U S009 109.58(19) . . ?
C019 C00U H00S 109.8 . . ?
C019 C00U H00U 109.8 . . ?
C00O C00V H00V 119.6 . . ?
C018 C00V C00O 120.8(3) . . ?
C018 C00V H00V 119.6 . . ?
C00O C00W H00W 119.5 . . ?
C00O C00W C011 121.1(3) . . ?
C011 C00W H00W 119.5 . . ?
C00T C00X H00X 120.0 . . ?
C015 C00X C00T 120.1(3) . . ?
C015 C00X H00X 120.0 . . ?
N00G C00Y C00K 114.8(2) . . ?
N00G C00Y H00O 108.6 . . ?
N00G C00Y H00P 108.6 . . ?
C00K C00Y H00O 108.6 . . ?
C00K C00Y H00P 108.6 . . ?
H00O C00Y H00P 107.5 . . ?
C00I C00Z H00Z 119.6 . . ?
C01D C00Z C00I 120.8(3) . . ?
C01D C00Z H00Z 119.6 . . ?
N00G C010 C00R 112.4(2) . . ?
N00G C010 H01A 109.1 . . ?
N00G C010 H01B 109.1 . . ?
C00R C010 H01A 109.1 . . ?
C00R C010 H01B 109.1 . . ?
H01A C010 H01B 107.9 . . ?
C00W C011 H011 120.0 . . ?
C01A C011 C00W 120.0(3) . . ?
C01A C011 H011 120.0 . . ?
N00F C012 H01F 108.8 . . ?
N00F C012 H01G 108.8 . . ?
N00F C012 C01G 113.6(2) . . ?
H01F C012 H01G 107.7 . . ?
C01G C012 H01F 108.8 . . ?
C01G C012 H01G 108.8 . . ?
C00I C013 H013 119.4 . . ?
C01C C013 C00I 121.2(3) . . ?
C01C C013 H013 119.4 . . ?
N00F C014 H01I 109.3 . . ?
N00F C014 H01K 109.3 . . ?
N00F C014 C017 111.7(2) . . ?
H01I C014 H01K 107.9 . . ?
C017 C014 H01I 109.3 . . ?
C017 C014 H01K 109.3 . . ?
C00X C015 H015 120.1 . . ?
C00X C015 C01J 119.8(3) . . ?
C01J C015 H015 120.1 . . ?
N00H C016 H01L 108.6 . . ?
N00H C016 H01M 108.6 . . ?
H01L C016 H01M 107.5 . . ?
C01B C016 N00H 114.8(2) . . ?
C01B C016 H01L 108.6 . . ?
C01B C016 H01M 108.6 . . ?
S00A C017 H01N 109.8 . . ?
S00A C017 H01O 109.8 . . ?
C014 C017 S00A 109.59(19) . . ?
C014 C017 H01N 109.8 . . ?
C014 C017 H01O 109.8 . . ?
H01N C017 H01O 108.2 . . ?
C00V C018 H018 120.0 . . ?
C01A C018 C00V 119.9(3) . . ?
C01A C018 H018 120.0 . . ?
N00H C019 C00U 112.5(2) . . ?
N00H C019 H01P 109.1 . . ?
N00H C019 H01Q 109.1 . . ?
C00U C019 H01P 109.1 . . ?
C00U C019 H01Q 109.1 . . ?
H01P C019 H01Q 107.8 . . ?
C011 C01A C018 119.8(3) . . ?
C011 C01A H01R 120.1 . . ?
C018 C01A H01R 120.1 . . ?
C01K C01B C016 120.5(3) . . ?
C01K C01B C01N 118.9(3) . . ?
C01N C01B C016 120.5(3) . . ?
C013 C01C H01C 119.9 . . ?
C013 C01C C01H 120.1(3) . . ?
C01H C01C H01C 119.9 . . ?
C00Z C01D H01D 119.9 . . ?
C00Z C01D C01H 120.3(3) . . ?
C01H C01D H01D 119.9 . . ?
C00P C01E H01E 119.4 . . ?
C01J C01E C00P 121.2(3) . . ?
C01J C01E H01E 119.4 . . ?
N00H C01F H01S 108.4 . . ?
N00H C01F H01T 108.4 . . ?
N00H C01F C01G 115.5(2) . . ?
H01S C01F H01T 107.5 . . ?
C01G C01F H01S 108.4 . . ?
C01G C01F H01T 108.4 . . ?
C012 C01G H01U 109.4 . . ?
C012 C01G H01V 109.4 . . ?
C01F C01G C012 111.1(2) . . ?
C01F C01G H01U 109.4 . . ?
C01F C01G H01V 109.4 . . ?
H01U C01G H01V 108.0 . . ?
C01C C01H C01D 119.5(3) . . ?
C01C C01H H01H 120.2 . . ?
C01D C01H H01H 120.2 . . ?
C015 C01J H01J 120.0 . . ?
C01E C01J C015 120.0(3) . . ?
C01E C01J H01J 120.0 . . ?
C01B C01K H01W 119.8 . . ?
C01B C01K C01M 120.4(3) . . ?
C01M C01K H01W 119.8 . . ?
N01I C01L C01T 179.4(4) . . ?
C01K C01M H01X 119.9 . . ?
C01P C01M C01K 120.2(4) . . ?
C01P C01M H01X 119.9 . . ?
C01B C01N H01Y 120.0 . . ?
C01Q C01N C01B 120.1(4) . . ?
C01Q C01N H01Y 119.9 . . ?
N01R C01O C01S 172.7(5) . . ?
C01M C01P H01Z 120.2 . . ?
C01M C01P C01Q 119.6(3) . . ?
C01Q C01P H01Z 120.2 . . ?
C01N C01Q H01 119.6 . . ?
C01P C01Q C01N 120.8(4) . . ?
C01P C01Q H01 119.6 . . ?
C01O C01S H2 109.5 . . ?
C01O C01S H 109.5 . . ?
C01O C01S HA 109.5 . . ?
H2 C01S H 109.5 . . ?
H2 C01S HA 109.5 . . ?
H C01S HA 109.5 . . ?
C01L C01T H1 109.5 . . ?
C01L C01T HB 109.5 . . ?
C01L C01T HC 109.5 . . ?
H1 C01T HB 109.5 . . ?
H1 C01T HC 109.5 . . ?
HB C01T HC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni01 S06 C00R C010 11.57(19) . . . . ?
Ni01 S008 C00S C00L -11.73(19) . . . . ?
Ni01 N00E C00L C00S -52.0(2) . . . . ?
Ni01 N00E C00M C00K 49.9(3) . . . . ?
Ni01 N00E C00Q C00P 177.21(19) . . . . ?
Ni01 N00G C00J C00I 176.92(18) . . . . ?
Ni01 N00G C00Y C00K -47.5(3) . . . . ?
Ni01 N00G C010 C00R 51.6(2) . . . . ?
Ni02 S06 C00R C010 -71.07(19) . . . . ?
Ni02 S008 C00S C00L 70.63(19) . . . . ?
Ni03 S009 C00U C019 -2.8(2) . . . . ?
Ni03 S00A C017 C014 9.1(2) . . . . ?
Ni03 N00F C00N C00O -176.96(18) . . . . ?
Ni03 N00F C012 C01G -53.0(3) . . . . ?
Ni03 N00F C014 C017 55.5(2) . . . . ?
Ni03 N00H C016 C01B -64.0(3) . . . . ?
Ni03 N00H C019 C00U -56.7(2) . . . . ?
Ni03 N00H C01F C01G 32.9(3) . . . . ?
Ni04 S009 C00U C019 81.9(2) . . . . ?
Ni04 S00A C017 C014 -76.2(2) . . . . ?
S06 C00R C010 N00G -40.7(3) . . . . ?
S009 C00U C019 N00H 37.9(3) . . . . ?
N00E C00L C00S S008 41.3(3) . . . . ?
N00F C00N C00O C00V -89.4(3) . . . . ?
N00F C00N C00O C00W 93.8(3) . . . . ?
N00F C012 C01G C01F 79.4(3) . . . . ?
N00F C014 C017 S00A -41.6(3) . . . . ?
N00H C016 C01B C01K 79.2(3) . . . . ?
N00H C016 C01B C01N -103.9(3) . . . . ?
N00H C01F C01G C012 -66.1(3) . . . . ?
C00I C00Z C01D C01H 0.2(5) . . . . ?
C00I C013 C01C C01H 0.3(4) . . . . ?
C00J N00G C00Y C00K 73.7(3) . . . . ?
C00J N00G C010 C00R -64.6(3) . . . . ?
C00J C00I C00Z C01D 178.9(3) . . . . ?
C00J C00I C013 C01C -179.3(3) . . . . ?
C00L N00E C00M C00K 167.9(2) . . . . ?
C00L N00E C00Q C00P 60.9(3) . . . . ?
C00M N00E C00L C00S -175.4(2) . . . . ?
C00M N00E C00Q C00P -57.0(3) . . . . ?
C00M C00K C00Y N00G 71.8(3) . . . . ?
C00N N00F C012 C01G 70.7(3) . . . . ?
C00N N00F C014 C017 -63.1(3) . . . . ?
C00N C00O C00V C018 -177.7(2) . . . . ?
C00N C00O C00W C011 177.3(3) . . . . ?
C00O C00V C018 C01A 0.4(4) . . . . ?
C00O C00W C011 C01A 0.4(4) . . . . ?
C00P C00T C00X C015 0.3(4) . . . . ?
C00P C01E C01J C015 1.1(5) . . . . ?
C00Q N00E C00L C00S 64.0(3) . . . . ?
C00Q N00E C00M C00K -71.0(3) . . . . ?
C00Q C00P C00T C00X 176.9(2) . . . . ?
C00Q C00P C01E C01J -177.6(3) . . . . ?
C00T C00P C00Q N00E 88.7(3) . . . . ?
C00T C00P C01E C01J -0.8(4) . . . . ?
C00T C00X C015 C01J 0.0(4) . . . . ?
C00V C00O C00W C011 0.4(4) . . . . ?
C00V C018 C01A C011 0.3(4) . . . . ?
C00W C00O C00V C018 -0.8(4) . . . . ?
C00W C011 C01A C018 -0.7(5) . . . . ?
C00X C015 C01J C01E -0.7(5) . . . . ?
C00Y N00G C00J C00I 50.4(3) . . . . ?
C00Y N00G C010 C00R 175.4(2) . . . . ?
C00Y C00K C00M N00E -73.3(3) . . . . ?
C00Z C00I C00J N00G 87.5(3) . . . . ?
C00Z C00I C013 C01C -1.7(4) . . . . ?
C00Z C01D C01H C01C -1.6(5) . . . . ?
C010 N00G C00J C00I -66.6(3) . . . . ?
C010 N00G C00Y C00K -165.6(2) . . . . ?
C012 N00F C00N C00O 57.1(3) . . . . ?
C012 N00F C014 C017 176.9(2) . . . . ?
C013 C00I C00J N00G -95.0(3) . . . . ?
C013 C00I C00Z C01D 1.5(4) . . . . ?
C013 C01C C01H C01D 1.3(5) . . . . ?
C014 N00F C00N C00O -61.3(3) . . . . ?
C014 N00F C012 C01G -169.0(2) . . . . ?
C016 N00H C019 C00U 60.4(3) . . . . ?
C016 N00H C01F C01G -94.9(3) . . . . ?
C016 C01B C01K C01M 178.6(3) . . . . ?
C016 C01B C01N C01Q -177.5(3) . . . . ?
C019 N00H C016 C01B -176.9(2) . . . . ?
C019 N00H C01F C01G 149.3(2) . . . . ?
C01B C01K C01M C01P -1.3(5) . . . . ?
C01B C01N C01Q C01P -1.0(5) . . . . ?
C01E C00P C00Q N00E -94.5(3) . . . . ?
C01E C00P C00T C00X 0.1(4) . . . . ?
C01F N00H C016 C01B 68.5(3) . . . . ?
C01F N00H C019 C00U 177.2(2) . . . . ?
C01K C01B C01N C01Q -0.6(5) . . . . ?
C01K C01M C01P C01Q -0.3(5) . . . . ?
C01M C01P C01Q C01N 1.4(5) . . . . ?
C01N C01B C01K C01M 1.7(4) . . . . ?

_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_as_ni_dame_fe_co_0m
_database_code_depnum_ccdc_archive 'CCDC 2380703'
loop_
_audit_author_name
_audit_author_address
'MANISH JANA'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2024-08-29 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_audit_creation_date             2024-08-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H33 Cl N3 Ni2 O P S2'
_chemical_formula_sum            'C26 H33 Cl N3 Ni2 O P S2'
_chemical_formula_weight         651.51
_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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   9.7816(4)
_cell_length_b                   15.5698(6)
_cell_length_c                   18.7752(7)
_cell_angle_alpha                92.798(2)
_cell_angle_beta                 93.041(2)
_cell_angle_gamma                92.763(2)
_cell_volume                     2848.29(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      66.756
_cell_measurement_theta_min      3.603
_shelx_estimated_absorpt_T_max   0.339
_shelx_estimated_absorpt_T_min   0.207
_exptl_absorpt_coefficient_mu    4.601
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0747 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.8661.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            90413
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.872
_diffrn_reflns_theta_max         66.872
_diffrn_reflns_theta_min         2.360
_diffrn_ambient_temperature      110.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8468
_reflns_number_total             10058
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.542
_refine_diff_density_min         -1.336
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         10058
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0677
_refine_ls_restrained_S_all      1.096
_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)+18.2623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1573
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 N5-C33A \\sim N5-C33B
 with sigma of 0.02
 C34B-C33B \\sim C34A-C33A
 with sigma of 0.02
 Ni4-Cl2B \\sim Ni4-Cl2A
 with sigma of 0.02
 C31B-C30B \\sim C31A-C30A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C34A) = Uanis(C34B)
Uanis(C33B) = Uanis(C33A)
Uanis(C30B) = Uanis(C30A)
Uanis(C31B) = Uanis(C31A)
Uanis(N4B) = Uanis(N4A)
Uanis(N4A) = Uanis(N4B) = Uanis(N5)
Uanis(C31B) = Uanis(C31A) = Uanis(C5)
Uanis(C33B) = Uanis(C33A) = Uanis(C7)
Uanis(S4A) = Uanis(S4B)
Uanis(C30B) = Uanis(C30A) = Uanis(C5)
Uanis(C32) = Uanis(C29)
4. Others
 Sof(S4B)=Sof(Cl2B)=Sof(N4B)=Sof(C31B)=Sof(H31C)=Sof(H31D)=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=Sof(H28C)=Sof(H28D)=Sof(C33B)=Sof(H33C)=Sof(H33D)=Sof(C34B)=
 Sof(H34C)=Sof(H34D)=Sof(C30B)=Sof(H30C)=Sof(H30D)=1-FVAR(1)
 Sof(S4A)=Sof(Cl2A)=Sof(N4A)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=Sof(H28A)=Sof(H28B)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(C34A)=
 Sof(H34A)=Sof(H34B)=Sof(C30A)=Sof(H30A)=Sof(H30B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C8(H8A,H8B), C7(H7A,H7B), C2(H2A,H2B), C5(H5A,H5B), C1(H1A,H1B),
 C31A(H31A,H31B), C31B(H31C,H31D), C27(H27A,H27B), C28(H28A,H28B), C28(H28C,
 H28D), C33A(H33A,H33B), C33B(H33C,H33D), C34A(H34A,H34B), C34B(H34C,H34D),
 C30A(H30A,H30B), C30B(H30C,H30D)
5.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C16(H16), C10(H10), C14(H14), C13(H13), C17(H17), C22(H22),
 C26(H26), C19(H19), C40(H40), C12(H12), C18(H18), C48(H48), C23(H23), C11(H11),
  C50(H50), C25(H25), C24(H24), C52(H52), C49(H49), C46(H46), C36(H36),
 C39(H39), C38(H38), C42(H42), C51(H51), C43(H43), C44(H44), C37(H37), C45(H45)
5.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C32(H32A,H32B,H32C), C29(H29A,H29B,H29C),
 C29(H29D,H29E,H29F)
;
_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
Ni2 Ni 0.40632(8) 0.28543(5) 0.83398(4) 0.0201(2) Uani 1 1 d . . . . .
Ni1 Ni 0.31761(8) 0.50365(5) 0.88785(4) 0.0201(2) Uani 1 1 d . . . . .
Ni3 Ni -0.08616(11) 0.48447(6) 0.61930(5) 0.0366(3) Uani 1 1 d . . . . .
Ni4 Ni -0.16665(10) 0.71655(7) 0.66224(7) 0.0492(3) Uani 1 1 d D . . . .
S2 S 0.45994(12) 0.40416(7) 0.91270(6) 0.0198(3) Uani 1 1 d . . . . .
P1 P 0.46854(12) 0.17729(8) 0.89942(6) 0.0182(3) Uani 1 1 d . . . . .
Cl1 Cl 0.56514(14) 0.29529(8) 0.74973(7) 0.0308(3) Uani 1 1 d . . . . .
P2 P -0.10841(14) 0.82882(9) 0.59930(8) 0.0274(3) Uani 1 1 d . . . . .
S1 S 0.13726(14) 0.42961(9) 0.91614(8) 0.0337(3) Uani 1 1 d . . . . .
S3 S 0.1161(2) 0.53112(10) 0.66213(9) 0.0479(4) Uani 1 1 d . . . . .
S4A S -0.1825(6) 0.6091(4) 0.5993(3) 0.0383(5) Uani 0.294(3) 1 d . . P A 1
S4B S -0.1211(2) 0.60585(14) 0.56986(12) 0.0383(5) Uani 0.706(3) 1 d . . P A 2
Cl2A Cl -0.4017(6) 0.7481(4) 0.6875(4) 0.0377(14) Uani 0.294(3) 1 d D . P A 1
Cl2B Cl -0.3945(3) 0.7021(3) 0.6602(2) 0.0607(10) Uani 0.706(3) 1 d D . P A 2
N2 N 0.4656(4) 0.5676(3) 0.8452(2) 0.0231(9) Uani 1 1 d . . . . .
O1 O 0.1497(4) 0.2054(3) 0.8009(2) 0.0429(10) Uani 1 1 d . . . . .
N3 N 0.2463(5) 0.2535(3) 0.8057(2) 0.0263(10) Uani 1 1 d . . . . .
N1 N 0.2090(5) 0.6051(3) 0.8823(2) 0.0269(10) Uani 1 1 d . . . . .
O2 O 0.0157(5) 0.7709(3) 0.7761(3) 0.0577(13) Uani 1 1 d . . . . .
N6 N -0.0671(5) 0.7327(4) 0.7374(3) 0.0448(14) Uani 1 1 d . . . . .
C20 C 0.7466(5) 0.2266(3) 0.8996(3) 0.0228(11) Uani 1 1 d . . . . .
H20 H 0.715275 0.280667 0.886160 0.027 Uiso 1 1 calc R U . . .
C9 C 0.4031(5) 0.1810(3) 0.9886(3) 0.0199(10) Uani 1 1 d . . . . .
C15 C 0.6518(5) 0.1596(3) 0.9105(3) 0.0195(10) Uani 1 1 d . . . . .
C21 C 0.3979(5) 0.0753(3) 0.8580(3) 0.0216(10) Uani 1 1 d . . . . .
C16 C 0.6992(5) 0.0803(3) 0.9284(3) 0.0254(11) Uani 1 1 d . . . . .
H16 H 0.635822 0.033590 0.935170 0.031 Uiso 1 1 calc R U . . .
C10 C 0.2839(5) 0.2248(3) 0.9987(3) 0.0258(11) Uani 1 1 d . . . . .
H10 H 0.243651 0.254588 0.960581 0.031 Uiso 1 1 calc R U . . .
C14 C 0.4632(6) 0.1401(3) 1.0464(3) 0.0255(11) Uani 1 1 d . . . . .
H14 H 0.545661 0.111214 1.040923 0.031 Uiso 1 1 calc R U . . .
C47 C -0.1829(6) 0.8273(3) 0.5074(3) 0.0295(12) Uani 1 1 d . . . . .
C4 C 0.2785(6) 0.6636(3) 0.8330(3) 0.0310(13) Uani 1 1 d . . . . .
H4A H 0.250250 0.723290 0.841483 0.037 Uiso 1 1 calc R U . . .
H4B H 0.252921 0.644938 0.782741 0.037 Uiso 1 1 calc R U . . .
N5 N -0.2575(6) 0.4344(3) 0.5762(3) 0.0508(13) Uani 1 1 d D . . . .
C41 C -0.1503(6) 0.9337(4) 0.6381(3) 0.0301(12) Uani 1 1 d . . . . .
C8 C 0.6200(5) 0.4597(3) 0.8887(3) 0.0274(11) Uani 1 1 d . . . . .
H8A H 0.694676 0.450236 0.924645 0.033 Uiso 1 1 calc R U . . .
H8B H 0.646651 0.436627 0.841611 0.033 Uiso 1 1 calc R U . . .
C13 C 0.4030(6) 0.1416(3) 1.1112(3) 0.0305(12) Uani 1 1 d . . . . .
H13 H 0.444558 0.113574 1.149958 0.037 Uiso 1 1 calc R U . . .
C35 C 0.0765(5) 0.8399(3) 0.5923(3) 0.0279(12) Uani 1 1 d . . . . .
C17 C 0.8394(6) 0.0692(4) 0.9364(3) 0.0312(12) Uani 1 1 d . . . . .
H17 H 0.871477 0.014887 0.948646 0.037 Uiso 1 1 calc R U . . .
C22 C 0.2930(5) 0.0258(3) 0.8854(3) 0.0275(12) Uani 1 1 d . . . . .
H22 H 0.259525 0.041796 0.930448 0.033 Uiso 1 1 calc R U . . .
C7 C 0.5976(6) 0.5551(4) 0.8857(3) 0.0379(11) Uani 1 1 d . . . . .
H7A H 0.595411 0.581163 0.934724 0.045 Uiso 1 1 calc R U . . .
H7B H 0.673992 0.583808 0.861946 0.045 Uiso 1 1 calc R U . . .
C26 C 0.4461(6) 0.0507(3) 0.7923(3) 0.0302(12) Uani 1 1 d . . . . .
H26 H 0.516893 0.084761 0.773021 0.036 Uiso 1 1 calc R U . . .
C19 C 0.8857(5) 0.2155(4) 0.9080(3) 0.0300(12) Uani 1 1 d . . . . .
H19 H 0.949496 0.261820 0.900991 0.036 Uiso 1 1 calc R U . . .
C40 C 0.1431(6) 0.9152(4) 0.5746(3) 0.0313(12) Uani 1 1 d . . . . .
H40 H 0.091541 0.963834 0.564855 0.038 Uiso 1 1 calc R U . . .
C12 C 0.2827(6) 0.1835(4) 1.1207(3) 0.0355(13) Uani 1 1 d . . . . .
H12 H 0.241584 0.183551 1.165396 0.043 Uiso 1 1 calc R U . . .
C18 C 0.9318(5) 0.1366(4) 0.9267(3) 0.0317(13) Uani 1 1 d . . . . .
H18 H 1.027358 0.128912 0.932932 0.038 Uiso 1 1 calc R U . . .
C2 C 0.0651(6) 0.5800(4) 0.8554(3) 0.0341(13) Uani 1 1 d . . . . .
H2A H 0.063990 0.559967 0.804540 0.041 Uiso 1 1 calc R U . . .
H2B H 0.007725 0.630499 0.859263 0.041 Uiso 1 1 calc R U . . .
C48 C -0.1138(6) 0.8624(3) 0.4524(3) 0.0337(13) Uani 1 1 d . . . . .
H48 H -0.022780 0.886058 0.460910 0.040 Uiso 1 1 calc R U . . .
C5 C 0.4316(8) 0.6598(4) 0.8475(4) 0.0522(13) Uani 1 1 d . . . . .
H5A H 0.480987 0.690609 0.810957 0.063 Uiso 1 1 calc R U . . .
H5B H 0.459280 0.687483 0.895013 0.063 Uiso 1 1 calc R U . . .
C23 C 0.2367(6) -0.0479(4) 0.8466(4) 0.0374(14) Uani 1 1 d . . . . .
H23 H 0.163739 -0.081113 0.864843 0.045 Uiso 1 1 calc R U . . .
C11 C 0.2234(6) 0.2252(4) 1.0645(3) 0.0343(13) Uani 1 1 d . . . . .
H11 H 0.141239 0.254239 1.070547 0.041 Uiso 1 1 calc R U . . .
N4A N -0.047(4) 0.370(2) 0.6643(15) 0.0508(13) Uani 0.294(3) 1 d . . P A 1
N4B N -0.0392(14) 0.3695(8) 0.6446(6) 0.0508(13) Uani 0.706(3) 1 d . . P A 2
C50 C -0.3114(6) 0.8289(4) 0.3712(3) 0.0383(14) Uani 1 1 d . . . . .
H50 H -0.355833 0.831089 0.325188 0.046 Uiso 1 1 calc R U . . .
C3 C 0.2092(7) 0.6483(4) 0.9543(3) 0.0366(14) Uani 1 1 d . . . . .
H3A H 0.163338 0.610176 0.986571 0.055 Uiso 1 1 calc R U . . .
H3B H 0.160521 0.701726 0.951448 0.055 Uiso 1 1 calc R U . . .
H3C H 0.303980 0.661786 0.972479 0.055 Uiso 1 1 calc R U . . .
C25 C 0.3921(7) -0.0233(4) 0.7542(3) 0.0389(14) Uani 1 1 d . . . . .
H25 H 0.426970 -0.040162 0.709694 0.047 Uiso 1 1 calc R U . . .
C24 C 0.2872(6) -0.0721(4) 0.7819(3) 0.0403(15) Uani 1 1 d . . . . .
H24 H 0.249825 -0.122550 0.756030 0.048 Uiso 1 1 calc R U . . .
C52 C -0.3140(6) 0.7913(4) 0.4940(3) 0.0376(14) Uani 1 1 d . . . . .
H52 H -0.360960 0.766096 0.531396 0.045 Uiso 1 1 calc R U . . .
C1 C 0.0072(6) 0.5087(4) 0.8990(3) 0.0375(14) Uani 1 1 d . . . . .
H1A H -0.074086 0.479748 0.872825 0.045 Uiso 1 1 calc R U . . .
H1B H -0.022016 0.533499 0.944983 0.045 Uiso 1 1 calc R U . . .
C49 C -0.1780(7) 0.8629(4) 0.3847(3) 0.0395(15) Uani 1 1 d . . . . .
H49 H -0.130165 0.886827 0.347003 0.047 Uiso 1 1 calc R U . . .
C46 C -0.2534(6) 0.9819(4) 0.6091(3) 0.0411(15) Uani 1 1 d . . . . .
H46 H -0.302765 0.961305 0.566179 0.049 Uiso 1 1 calc R U . . .
C6 C 0.4734(7) 0.5365(4) 0.7694(3) 0.0351(13) Uani 1 1 d . . . . .
H6A H 0.483397 0.474138 0.766973 0.053 Uiso 1 1 calc R U . . .
H6B H 0.552537 0.565227 0.749003 0.053 Uiso 1 1 calc R U . . .
H6C H 0.389335 0.549746 0.742205 0.053 Uiso 1 1 calc R U . . .
C36 C 0.1546(6) 0.7694(4) 0.6073(4) 0.0386(14) Uani 1 1 d . . . . .
H36 H 0.110532 0.716819 0.619476 0.046 Uiso 1 1 calc R U . . .
C39 C 0.2844(6) 0.9209(4) 0.5709(3) 0.0397(14) Uani 1 1 d . . . . .
H39 H 0.329097 0.973028 0.558243 0.048 Uiso 1 1 calc R U . . .
C38 C 0.3605(6) 0.8504(4) 0.5857(3) 0.0431(16) Uani 1 1 d . . . . .
H38 H 0.457242 0.853870 0.582850 0.052 Uiso 1 1 calc R U . . .
C42 C -0.0802(7) 0.9656(4) 0.7013(3) 0.0415(15) Uani 1 1 d . . . . .
H42 H -0.009322 0.933817 0.722153 0.050 Uiso 1 1 calc R U . . .
C51 C -0.3781(6) 0.7919(4) 0.4258(3) 0.0409(15) Uani 1 1 d . . . . .
H51 H -0.468080 0.766598 0.416902 0.049 Uiso 1 1 calc R U . . .
C43 C -0.1130(7) 1.0435(4) 0.7340(4) 0.0459(16) Uani 1 1 d . . . . .
H43 H -0.064096 1.064410 0.776947 0.055 Uiso 1 1 calc R U . . .
C44 C -0.2150(7) 1.0905(4) 0.7050(4) 0.0465(17) Uani 1 1 d . . . . .
H44 H -0.237551 1.143373 0.727675 0.056 Uiso 1 1 calc R U . . .
C37 C 0.2954(6) 0.7758(4) 0.6044(4) 0.0452(17) Uani 1 1 d . . . . .
H37 H 0.347655 0.727836 0.615593 0.054 Uiso 1 1 calc R U . . .
C45 C -0.2850(7) 1.0595(5) 0.6419(4) 0.0526(18) Uani 1 1 d . . . . .
H45 H -0.355084 1.091941 0.621015 0.063 Uiso 1 1 calc R U . . .
C31A C -0.232(3) 0.3201(15) 0.5989(16) 0.0522(13) Uani 0.294(3) 1 d D . P A 1
H31A H -0.243224 0.311147 0.650144 0.063 Uiso 0.294(3) 1 calc R U P A 1
H31B H -0.293625 0.278809 0.569317 0.063 Uiso 0.294(3) 1 calc R U P A 1
C31B C -0.2538(11) 0.3416(6) 0.5798(7) 0.0522(13) Uani 0.706(3) 1 d D . P A 2
H31C H -0.332789 0.321865 0.606766 0.063 Uiso 0.706(3) 1 calc R U P A 2
H31D H -0.268838 0.316056 0.530553 0.063 Uiso 0.706(3) 1 calc R U P A 2
C27 C 0.1885(9) 0.4292(5) 0.6839(5) 0.069(2) Uani 1 1 d . . . . .
H27A H 0.284753 0.428742 0.670161 0.083 Uiso 1 1 calc R U . . .
H27B H 0.187170 0.421935 0.735956 0.083 Uiso 1 1 calc R U . . .
C32 C -0.3740(9) 0.4596(7) 0.6196(6) 0.087(2) Uani 1 1 d . . . . .
H32A H -0.360764 0.438997 0.667807 0.130 Uiso 1 1 calc R U . . .
H32B H -0.460080 0.434004 0.597034 0.130 Uiso 1 1 calc R U . . .
H32C H -0.377749 0.522498 0.622330 0.130 Uiso 1 1 calc R U . . .
C29 C -0.0707(9) 0.3583(7) 0.7246(6) 0.087(2) Uani 1 1 d . . . . .
H29A H -0.028048 0.405469 0.755931 0.130 Uiso 0.294(3) 1 calc R U P A 1
H29B H -0.033767 0.303720 0.738262 0.130 Uiso 0.294(3) 1 calc R U P A 1
H29C H -0.170101 0.355914 0.729316 0.130 Uiso 0.294(3) 1 calc R U P A 1
H29D H -0.062688 0.297925 0.735879 0.130 Uiso 0.706(3) 1 calc R U P A 2
H29E H -0.163995 0.375504 0.732554 0.130 Uiso 0.706(3) 1 calc R U P A 2
H29F H -0.005127 0.394608 0.755519 0.130 Uiso 0.706(3) 1 calc R U P A 2
C28 C 0.1044(10) 0.3568(6) 0.6439(7) 0.092(3) Uani 1 1 d . . . . .
H28A H 0.134507 0.300218 0.658733 0.110 Uiso 0.294(3) 1 calc R U P A 1
H28B H 0.112674 0.359836 0.591739 0.110 Uiso 0.294(3) 1 calc R U P A 1
H28C H 0.131449 0.352469 0.593820 0.110 Uiso 0.706(3) 1 calc R U P A 2
H28D H 0.124022 0.301829 0.665816 0.110 Uiso 0.706(3) 1 calc R U P A 2
C33A C -0.243(2) 0.4345(14) 0.4980(8) 0.0379(11) Uani 0.294(3) 1 d D . P A 1
H33A H -0.315473 0.399555 0.469244 0.045 Uiso 0.294(3) 1 calc R U P A 1
H33B H -0.150638 0.422358 0.482683 0.045 Uiso 0.294(3) 1 calc R U P A 1
C33B C -0.2882(9) 0.4749(6) 0.5094(5) 0.0379(11) Uani 0.706(3) 1 d D . P A 2
H33C H -0.379165 0.452957 0.488820 0.045 Uiso 0.706(3) 1 calc R U P A 2
H33D H -0.218786 0.460399 0.474878 0.045 Uiso 0.706(3) 1 calc R U P A 2
C34A C -0.273(5) 0.5398(17) 0.508(2) 0.082(5) Uani 0.294(3) 1 d D . P A 1
H34A H -0.373579 0.545223 0.507855 0.099 Uiso 0.294(3) 1 calc R U P A 1
H34B H -0.241294 0.568130 0.465075 0.099 Uiso 0.294(3) 1 calc R U P A 1
C34B C -0.2877(19) 0.5806(9) 0.5238(8) 0.082(5) Uani 0.706(3) 1 d D . P A 2
H34C H -0.363034 0.597117 0.554080 0.099 Uiso 0.706(3) 1 calc R U P A 2
H34D H -0.296158 0.610013 0.478362 0.099 Uiso 0.706(3) 1 calc R U P A 2
C30A C -0.094(2) 0.3153(16) 0.5810(16) 0.0522(13) Uani 0.294(3) 1 d D . P A 1
H30A H -0.070713 0.348047 0.539046 0.063 Uiso 0.294(3) 1 calc R U P A 1
H30B H -0.062503 0.255930 0.576787 0.063 Uiso 0.294(3) 1 calc R U P A 1
C30B C -0.1369(12) 0.3070(6) 0.6103(6) 0.0522(13) Uani 0.706(3) 1 d D . P A 2
H30C H -0.091402 0.274323 0.572495 0.063 Uiso 0.706(3) 1 calc R U P A 2
H30D H -0.165312 0.265704 0.645863 0.063 Uiso 0.706(3) 1 calc R U P A 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
Ni2 S2 2.3310(14) . ?
Ni2 P1 2.2217(14) . ?
Ni2 Cl1 2.2805(15) . ?
Ni2 N3 1.671(5) . ?
Ni1 S2 2.1829(14) . ?
Ni1 S1 2.1647(16) . ?
Ni1 N2 1.946(4) . ?
Ni1 N1 1.949(4) . ?
Ni3 S3 2.173(2) . ?
Ni3 S4A 2.237(6) . ?
Ni3 S4B 2.179(2) . ?
Ni3 N5 1.933(6) . ?
Ni3 N4A 2.05(4) . ?
Ni3 N4B 1.944(14) . ?
Ni4 P2 2.2258(17) . ?
Ni4 S4A 1.995(6) . ?
Ni4 S4B 2.458(3) . ?
Ni4 Cl2A 2.440(6) . ?
Ni4 Cl2B 2.227(3) . ?
Ni4 N6 1.674(6) . ?
S2 C8 1.840(5) . ?
P1 C9 1.823(5) . ?
P1 C15 1.829(5) . ?
P1 C21 1.823(5) . ?
P2 C47 1.836(6) . ?
P2 C41 1.830(6) . ?
P2 C35 1.821(5) . ?
S1 C1 1.839(6) . ?
S3 C27 1.824(8) . ?
S4A C34A 2.12(4) . ?
S4B C34B 1.820(15) . ?
N2 C7 1.489(7) . ?
N2 C5 1.488(7) . ?
N2 C6 1.489(7) . ?
O1 N3 1.174(6) . ?
N1 C4 1.497(7) . ?
N1 C2 1.497(7) . ?
N1 C3 1.480(7) . ?
O2 N6 1.177(7) . ?
C20 H20 0.9500 . ?
C20 C15 1.393(7) . ?
C20 C19 1.382(7) . ?
C9 C10 1.395(7) . ?
C9 C14 1.403(7) . ?
C15 C16 1.390(7) . ?
C21 C22 1.389(7) . ?
C21 C26 1.386(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(8) . ?
C14 H14 0.9500 . ?
C14 C13 1.379(8) . ?
C47 C48 1.384(8) . ?
C47 C52 1.379(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.512(9) . ?
N5 C31A 1.88(2) . ?
N5 C31B 1.453(11) . ?
N5 C32 1.492(10) . ?
N5 C33A 1.482(16) . ?
N5 C33B 1.454(10) . ?
C41 C46 1.390(8) . ?
C41 C42 1.395(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.514(8) . ?
C13 H13 0.9500 . ?
C13 C12 1.388(8) . ?
C35 C40 1.377(8) . ?
C35 C36 1.398(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.402(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C26 H26 0.9500 . ?
C26 C25 1.391(8) . ?
C19 H19 0.9500 . ?
C19 C18 1.383(8) . ?
C40 H40 0.9500 . ?
C40 C39 1.387(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.382(8) . ?
C18 H18 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.516(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.388(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C23 H23 0.9500 . ?
C23 C24 1.378(9) . ?
C11 H11 0.9500 . ?
N4A C29 1.19(3) . ?
N4A C28 1.57(3) . ?
N4A C30A 1.77(4) . ?
N4B C29 1.565(14) . ?
N4B C28 1.429(16) . ?
N4B C30B 1.435(16) . ?
C50 H50 0.9500 . ?
C50 C49 1.389(9) . ?
C50 C51 1.377(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C24 1.386(9) . ?
C24 H24 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.396(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C49 H49 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.386(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.380(8) . ?
C39 H39 0.9500 . ?
C39 C38 1.386(9) . ?
C38 H38 0.9500 . ?
C38 C37 1.368(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.392(9) . ?
C51 H51 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.370(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.389(10) . ?
C37 H37 0.9500 . ?
C45 H45 0.9500 . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C30A 1.41(2) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C30B 1.395(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.508(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33A C34A 1.68(2) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C33B C34B 1.654(16) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?

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
P1 Ni2 S2 101.82(5) . . ?
P1 Ni2 Cl1 105.15(6) . . ?
Cl1 Ni2 S2 104.46(5) . . ?
N3 Ni2 S2 123.54(16) . . ?
N3 Ni2 P1 102.04(16) . . ?
N3 Ni2 Cl1 117.21(15) . . ?
S1 Ni1 S2 94.93(6) . . ?
N2 Ni1 S2 88.91(13) . . ?
N2 Ni1 S1 169.85(14) . . ?
N2 Ni1 N1 88.68(18) . . ?
N1 Ni1 S2 168.48(14) . . ?
N1 Ni1 S1 89.34(14) . . ?
S3 Ni3 S4A 100.57(14) . . ?
S3 Ni3 S4B 91.79(8) . . ?
N5 Ni3 S3 174.53(18) . . ?
N5 Ni3 S4A 83.6(2) . . ?
N5 Ni3 S4B 90.91(19) . . ?
N5 Ni3 N4A 90.3(10) . . ?
N5 Ni3 N4B 88.1(5) . . ?
N4A Ni3 S3 86.8(10) . . ?
N4A Ni3 S4A 160.0(7) . . ?
N4B Ni3 S3 88.3(4) . . ?
N4B Ni3 S4B 168.1(3) . . ?
P2 Ni4 S4B 95.99(8) . . ?
P2 Ni4 Cl2A 100.64(15) . . ?
P2 Ni4 Cl2B 108.48(9) . . ?
S4A Ni4 P2 110.13(17) . . ?
S4A Ni4 Cl2A 105.3(2) . . ?
Cl2B Ni4 S4B 99.93(14) . . ?
N6 Ni4 P2 103.19(19) . . ?
N6 Ni4 S4A 125.9(3) . . ?
N6 Ni4 S4B 121.9(2) . . ?
N6 Ni4 Cl2A 109.0(3) . . ?
N6 Ni4 Cl2B 123.5(2) . . ?
Ni1 S2 Ni2 108.11(6) . . ?
C8 S2 Ni2 109.91(18) . . ?
C8 S2 Ni1 98.99(17) . . ?
C9 P1 Ni2 113.83(16) . . ?
C9 P1 C15 106.7(2) . . ?
C15 P1 Ni2 117.47(16) . . ?
C21 P1 Ni2 110.06(16) . . ?
C21 P1 C9 104.5(2) . . ?
C21 P1 C15 103.0(2) . . ?
C47 P2 Ni4 116.08(19) . . ?
C41 P2 Ni4 115.20(18) . . ?
C41 P2 C47 104.0(2) . . ?
C35 P2 Ni4 111.22(18) . . ?
C35 P2 C47 105.9(3) . . ?
C35 P2 C41 103.2(3) . . ?
C1 S1 Ni1 99.3(2) . . ?
C27 S3 Ni3 99.9(3) . . ?
Ni4 S4A Ni3 127.2(3) . . ?
Ni4 S4A C34A 149.1(10) . . ?
C34A S4A Ni3 83.5(9) . . ?
Ni3 S4B Ni4 109.59(9) . . ?
C34B S4B Ni3 100.5(5) . . ?
C34B S4B Ni4 104.1(6) . . ?
C7 N2 Ni1 109.6(3) . . ?
C7 N2 C6 110.0(4) . . ?
C5 N2 Ni1 107.4(4) . . ?
C5 N2 C7 111.5(4) . . ?
C5 N2 C6 108.9(5) . . ?
C6 N2 Ni1 109.4(3) . . ?
O1 N3 Ni2 154.1(4) . . ?
C4 N1 Ni1 106.6(3) . . ?
C4 N1 C2 111.4(4) . . ?
C2 N1 Ni1 110.5(3) . . ?
C3 N1 Ni1 108.8(3) . . ?
C3 N1 C4 109.4(4) . . ?
C3 N1 C2 110.1(4) . . ?
O2 N6 Ni4 154.5(5) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C15 120.8(5) . . ?
C10 C9 P1 117.7(4) . . ?
C10 C9 C14 118.6(5) . . ?
C14 C9 P1 123.6(4) . . ?
C20 C15 P1 119.4(4) . . ?
C16 C15 P1 121.7(4) . . ?
C16 C15 C20 118.9(5) . . ?
C22 C21 P1 124.0(4) . . ?
C26 C21 P1 116.6(4) . . ?
C26 C21 C22 119.2(5) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(5) . . ?
C17 C16 H16 120.0 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.5(5) . . ?
C11 C10 H10 119.7 . . ?
C9 C14 H14 119.9 . . ?
C13 C14 C9 120.2(5) . . ?
C13 C14 H14 119.9 . . ?
C48 C47 P2 122.4(4) . . ?
C52 C47 P2 117.9(4) . . ?
C52 C47 C48 119.6(5) . . ?
N1 C4 H4A 110.1 . . ?
N1 C4 H4B 110.1 . . ?
N1 C4 C5 108.0(5) . . ?
H4A C4 H4B 108.4 . . ?
C5 C4 H4A 110.1 . . ?
C5 C4 H4B 110.1 . . ?
C31A N5 Ni3 97.6(9) . . ?
C31B N5 Ni3 107.6(6) . . ?
C31B N5 C32 105.4(7) . . ?
C31B N5 C33B 121.9(7) . . ?
C32 N5 Ni3 110.4(5) . . ?
C32 N5 C31A 103.7(10) . . ?
C33A N5 Ni3 105.8(9) . . ?
C33A N5 C31A 104.4(13) . . ?
C33A N5 C32 130.0(11) . . ?
C33B N5 Ni3 109.1(4) . . ?
C33B N5 C32 102.1(7) . . ?
C46 C41 P2 122.8(5) . . ?
C46 C41 C42 118.2(6) . . ?
C42 C41 P2 119.0(4) . . ?
S2 C8 H8A 109.9 . . ?
S2 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C7 C8 S2 108.8(4) . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
C14 C13 H13 119.5 . . ?
C14 C13 C12 121.1(5) . . ?
C12 C13 H13 119.5 . . ?
C40 C35 P2 122.9(4) . . ?
C40 C35 C36 118.6(5) . . ?
C36 C35 P2 118.5(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(5) . . ?
C18 C17 H17 119.9 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(5) . . ?
C23 C22 H22 120.0 . . ?
N2 C7 C8 109.5(4) . . ?
N2 C7 H7A 109.8 . . ?
N2 C7 H7B 109.8 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C21 C26 H26 119.6 . . ?
C21 C26 C25 120.9(5) . . ?
C25 C26 H26 119.6 . . ?
C20 C19 H19 120.1 . . ?
C20 C19 C18 119.8(5) . . ?
C18 C19 H19 120.1 . . ?
C35 C40 H40 119.6 . . ?
C35 C40 C39 120.8(6) . . ?
C39 C40 H40 119.6 . . ?
C13 C12 H12 120.3 . . ?
C11 C12 C13 119.4(5) . . ?
C11 C12 H12 120.3 . . ?
C17 C18 C19 120.1(5) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
N1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
N1 C2 C1 109.7(5) . . ?
H2A C2 H2B 108.2 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.8(5) . . ?
C49 C48 H48 120.1 . . ?
N2 C5 C4 108.0(5) . . ?
N2 C5 H5A 110.1 . . ?
N2 C5 H5B 110.1 . . ?
C4 C5 H5A 110.1 . . ?
C4 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(6) . . ?
C24 C23 H23 120.0 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C29 N4A Ni3 122(2) . . ?
C29 N4A C28 116(3) . . ?
C29 N4A C30A 134(2) . . ?
C28 N4A Ni3 102.1(15) . . ?
C28 N4A C30A 85.2(15) . . ?
C30A N4A Ni3 89.2(17) . . ?
C29 N4B Ni3 108.5(7) . . ?
C28 N4B Ni3 113.0(8) . . ?
C28 N4B C29 103.1(11) . . ?
C28 N4B C30B 120.6(10) . . ?
C30B N4B Ni3 109.8(10) . . ?
C30B N4B C29 100.1(9) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 H50 120.5 . . ?
C51 C50 C49 119.0(6) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C26 C25 H25 120.3 . . ?
C24 C25 C26 119.5(6) . . ?
C24 C25 H25 120.3 . . ?
C23 C24 C25 120.4(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C47 C52 H52 119.8 . . ?
C47 C52 C51 120.4(6) . . ?
C51 C52 H52 119.8 . . ?
S1 C1 H1A 109.6 . . ?
S1 C1 H1B 109.6 . . ?
C2 C1 S1 110.3(4) . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C48 C49 C50 120.9(6) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C41 C46 H46 119.6 . . ?
C45 C46 C41 120.8(6) . . ?
C45 C46 H46 119.6 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.3(6) . . ?
C37 C36 H36 119.8 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 119.9(6) . . ?
C38 C39 H39 120.0 . . ?
C39 C38 H38 120.2 . . ?
C37 C38 C39 119.6(6) . . ?
C37 C38 H38 120.2 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.7(6) . . ?
C43 C42 H42 119.7 . . ?
C50 C51 C52 120.3(6) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.7(6) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 120.5 . . ?
C43 C44 C45 119.1(6) . . ?
C45 C44 H44 120.5 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.7(6) . . ?
C38 C37 H37 119.7 . . ?
C46 C45 C44 120.6(6) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
N5 C31A H31A 112.1 . . ?
N5 C31A H31B 112.1 . . ?
H31A C31A H31B 109.7 . . ?
C30A C31A N5 98.5(18) . . ?
C30A C31A H31A 112.1 . . ?
C30A C31A H31B 112.1 . . ?
N5 C31B H31C 107.6 . . ?
N5 C31B H31D 107.6 . . ?
H31C C31B H31D 107.0 . . ?
C30B C31B N5 118.8(9) . . ?
C30B C31B H31C 107.6 . . ?
C30B C31B H31D 107.6 . . ?
S3 C27 H27A 109.9 . . ?
S3 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 S3 108.8(6) . . ?
C28 C27 H27A 109.9 . . ?
C28 C27 H27B 109.9 . . ?
N5 C32 H32A 109.5 . . ?
N5 C32 H32B 109.5 . . ?
N5 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4A C29 H29A 109.5 . . ?
N4A C29 H29B 109.5 . . ?
N4A C29 H29C 109.5 . . ?
N4B C29 H29D 109.5 . . ?
N4B C29 H29E 109.5 . . ?
N4B C29 H29F 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H29D C29 H29E 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
N4A C28 H28A 110.8 . . ?
N4A C28 H28B 110.8 . . ?
N4B C28 C27 111.9(8) . . ?
N4B C28 H28C 109.2 . . ?
N4B C28 H28D 109.2 . . ?
C27 C28 N4A 104.8(13) . . ?
C27 C28 H28A 110.8 . . ?
C27 C28 H28B 110.8 . . ?
C27 C28 H28C 109.2 . . ?
C27 C28 H28D 109.2 . . ?
H28A C28 H28B 108.9 . . ?
H28C C28 H28D 107.9 . . ?
N5 C33A H33A 114.5 . . ?
N5 C33A H33B 114.5 . . ?
N5 C33A C34A 84.9(18) . . ?
H33A C33A H33B 111.6 . . ?
C34A C33A H33A 114.5 . . ?
C34A C33A H33B 114.5 . . ?
N5 C33B H33C 109.7 . . ?
N5 C33B H33D 109.7 . . ?
N5 C33B C34B 109.9(8) . . ?
H33C C33B H33D 108.2 . . ?
C34B C33B H33C 109.7 . . ?
C34B C33B H33D 109.7 . . ?
S4A C34A H34A 107.9 . . ?
S4A C34A H34B 107.9 . . ?
C33A C34A S4A 117(2) . . ?
C33A C34A H34A 107.9 . . ?
C33A C34A H34B 107.9 . . ?
H34A C34A H34B 107.2 . . ?
S4B C34B H34C 111.2 . . ?
S4B C34B H34D 111.2 . . ?
C33B C34B S4B 102.7(10) . . ?
C33B C34B H34C 111.2 . . ?
C33B C34B H34D 111.2 . . ?
H34C C34B H34D 109.1 . . ?
N4A C30A H30A 114.0 . . ?
N4A C30A H30B 114.0 . . ?
C31A C30A N4A 88(2) . . ?
C31A C30A H30A 114.0 . . ?
C31A C30A H30B 114.0 . . ?
H30A C30A H30B 111.2 . . ?
N4B C30B H30C 108.6 . . ?
N4B C30B H30D 108.6 . . ?
C31B C30B N4B 114.5(10) . . ?
C31B C30B H30C 108.6 . . ?
C31B C30B H30D 108.6 . . ?
H30C C30B H30D 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni2 S2 C8 C7 130.9(4) . . . . ?
Ni2 P1 C9 C10 25.0(4) . . . . ?
Ni2 P1 C9 C14 -157.2(4) . . . . ?
Ni2 P1 C15 C20 21.0(4) . . . . ?
Ni2 P1 C15 C16 -157.9(4) . . . . ?
Ni2 P1 C21 C22 -109.3(4) . . . . ?
Ni2 P1 C21 C26 65.5(4) . . . . ?
Ni1 S2 C8 C7 17.8(4) . . . . ?
Ni1 S1 C1 C2 14.8(5) . . . . ?
Ni1 N2 C7 C8 55.1(5) . . . . ?
Ni1 N2 C5 C4 -37.4(6) . . . . ?
Ni1 N1 C4 C5 -39.0(5) . . . . ?
Ni1 N1 C2 C1 51.5(5) . . . . ?
Ni3 S3 C27 C28 17.9(8) . . . . ?
Ni3 S4B C34B C33B -26.9(10) . . . . ?
Ni3 N5 C31A C30A -44(2) . . . . ?
Ni3 N5 C31B C30B -0.7(13) . . . . ?
Ni3 N5 C33A C34A -77.8(18) . . . . ?
Ni3 N5 C33B C34B -55.0(10) . . . . ?
Ni3 N4A C28 C27 65.8(15) . . . . ?
Ni3 N4A C30A C31A -81.9(18) . . . . ?
Ni3 N4B C28 C27 48.2(12) . . . . ?
Ni3 N4B C30B C31B -12.1(13) . . . . ?
Ni4 P2 C47 C48 -146.9(4) . . . . ?
Ni4 P2 C47 C52 34.7(5) . . . . ?
Ni4 P2 C41 C46 -109.2(5) . . . . ?
Ni4 P2 C41 C42 68.0(5) . . . . ?
Ni4 P2 C35 C40 -161.1(4) . . . . ?
Ni4 P2 C35 C36 17.3(5) . . . . ?
Ni4 S4B C34B C33B -140.4(8) . . . . ?
S2 Ni2 N3 O1 -114.4(9) . . . . ?
S2 C8 C7 N2 -46.0(5) . . . . ?
P1 Ni2 N3 O1 -1.2(10) . . . . ?
P1 C9 C10 C11 175.7(4) . . . . ?
P1 C9 C14 C13 -176.2(4) . . . . ?
P1 C15 C16 C17 -179.9(4) . . . . ?
P1 C21 C22 C23 174.3(4) . . . . ?
P1 C21 C26 C25 -175.9(4) . . . . ?
Cl1 Ni2 N3 O1 113.0(9) . . . . ?
P2 Ni4 N6 O2 1.8(13) . . . . ?
P2 C47 C48 C49 -177.0(4) . . . . ?
P2 C47 C52 C51 177.1(5) . . . . ?
P2 C41 C46 C45 177.5(5) . . . . ?
P2 C41 C42 C43 -177.4(5) . . . . ?
P2 C35 C40 C39 179.1(4) . . . . ?
P2 C35 C36 C37 -178.3(5) . . . . ?
S3 C27 C28 N4A -54.0(16) . . . . ?
S3 C27 C28 N4B -41.9(12) . . . . ?
S4A Ni4 N6 O2 129.1(12) . . . . ?
S4B Ni4 N6 O2 107.6(12) . . . . ?
Cl2A Ni4 N6 O2 -104.6(12) . . . . ?
Cl2B Ni4 N6 O2 -121.3(12) . . . . ?
N1 C4 C5 N2 51.0(6) . . . . ?
N1 C2 C1 S1 -41.6(6) . . . . ?
C20 C15 C16 C17 1.1(8) . . . . ?
C20 C19 C18 C17 0.5(8) . . . . ?
C9 P1 C15 C20 -108.2(4) . . . . ?
C9 P1 C15 C16 72.9(5) . . . . ?
C9 P1 C21 C22 13.3(5) . . . . ?
C9 P1 C21 C26 -171.9(4) . . . . ?
C9 C10 C11 C12 1.3(8) . . . . ?
C9 C14 C13 C12 -0.1(8) . . . . ?
C15 P1 C9 C10 156.2(4) . . . . ?
C15 P1 C9 C14 -26.0(5) . . . . ?
C15 P1 C21 C22 124.7(4) . . . . ?
C15 P1 C21 C26 -60.5(4) . . . . ?
C15 C20 C19 C18 0.7(8) . . . . ?
C15 C16 C17 C18 0.1(8) . . . . ?
C21 P1 C9 C10 -95.1(4) . . . . ?
C21 P1 C9 C14 82.7(4) . . . . ?
C21 P1 C15 C20 142.1(4) . . . . ?
C21 P1 C15 C16 -36.9(5) . . . . ?
C21 C22 C23 C24 1.3(8) . . . . ?
C21 C26 C25 C24 1.1(9) . . . . ?
C16 C17 C18 C19 -0.9(9) . . . . ?
C10 C9 C14 C13 1.6(7) . . . . ?
C14 C9 C10 C11 -2.2(8) . . . . ?
C14 C13 C12 C11 -0.8(9) . . . . ?
C47 P2 C41 C46 18.9(6) . . . . ?
C47 P2 C41 C42 -163.8(5) . . . . ?
C47 P2 C35 C40 72.0(5) . . . . ?
C47 P2 C35 C36 -109.7(5) . . . . ?
C47 C48 C49 C50 0.3(9) . . . . ?
C47 C52 C51 C50 -0.5(10) . . . . ?
C4 N1 C2 C1 169.8(4) . . . . ?
N5 C31A C30A N4A 79.4(19) . . . . ?
N5 C31B C30B N4B 8.7(17) . . . . ?
N5 C33A C34A S4A 39(3) . . . . ?
N5 C33B C34B S4B 53.5(11) . . . . ?
C41 P2 C47 C48 85.5(5) . . . . ?
C41 P2 C47 C52 -93.0(5) . . . . ?
C41 P2 C35 C40 -37.0(5) . . . . ?
C41 P2 C35 C36 141.4(5) . . . . ?
C41 C46 C45 C44 -0.6(11) . . . . ?
C41 C42 C43 C44 0.1(10) . . . . ?
C13 C12 C11 C10 0.2(9) . . . . ?
C35 P2 C47 C48 -23.0(5) . . . . ?
C35 P2 C47 C52 158.6(5) . . . . ?
C35 P2 C41 C46 129.3(5) . . . . ?
C35 P2 C41 C42 -53.4(5) . . . . ?
C35 C40 C39 C38 -0.6(9) . . . . ?
C35 C36 C37 C38 -1.2(10) . . . . ?
C22 C21 C26 C25 -0.8(8) . . . . ?
C22 C23 C24 C25 -1.0(9) . . . . ?
C7 N2 C5 C4 -157.5(5) . . . . ?
C26 C21 C22 C23 -0.4(8) . . . . ?
C26 C25 C24 C23 -0.2(9) . . . . ?
C19 C20 C15 P1 179.5(4) . . . . ?
C19 C20 C15 C16 -1.5(7) . . . . ?
C40 C35 C36 C37 0.1(9) . . . . ?
C40 C39 C38 C37 -0.5(9) . . . . ?
C2 N1 C4 C5 -159.6(5) . . . . ?
C48 C47 C52 C51 -1.3(9) . . . . ?
C5 N2 C7 C8 173.9(5) . . . . ?
C3 N1 C4 C5 78.5(5) . . . . ?
C3 N1 C2 C1 -68.7(6) . . . . ?
C52 C47 C48 C49 1.5(9) . . . . ?
C49 C50 C51 C52 2.2(10) . . . . ?
C46 C41 C42 C43 0.0(9) . . . . ?
C6 N2 C7 C8 -65.2(6) . . . . ?
C6 N2 C5 C4 80.9(6) . . . . ?
C36 C35 C40 C39 0.7(8) . . . . ?
C39 C38 C37 C36 1.4(10) . . . . ?
C42 C41 C46 C45 0.3(9) . . . . ?
C42 C43 C44 C45 -0.5(10) . . . . ?
C51 C50 C49 C48 -2.1(9) . . . . ?
C43 C44 C45 C46 0.8(11) . . . . ?
C31A N5 C33A C34A 179.8(19) . . . . ?
C31B N5 C33B C34B 178.7(10) . . . . ?
C32 N5 C31A C30A -157.2(18) . . . . ?
C32 N5 C31B C30B -118.5(12) . . . . ?
C32 N5 C33A C34A 57(2) . . . . ?
C32 N5 C33B C34B 61.8(10) . . . . ?
C29 N4A C28 C27 -69(3) . . . . ?
C29 N4A C30A C31A 54(4) . . . . ?
C29 N4B C28 C27 -68.7(12) . . . . ?
C29 N4B C30B C31B 102.0(13) . . . . ?
C28 N4A C30A C31A 176(2) . . . . ?
C28 N4B C30B C31B -146.1(13) . . . . ?
C33A N5 C31A C30A 65(2) . . . . ?
C33B N5 C31B C30B 126.2(11) . . . . ?
C30A N4A C28 C27 153.9(13) . . . . ?
C30B N4B C28 C27 -179.1(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
