# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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_3OCH3_NiATU
_database_code_depnum_ccdc_archive 'CCDC 2346244'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2025-06-08 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H36 N6 Ni O2 S2'
_chemical_formula_weight         827.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.0335(4)
_cell_length_b                   21.1887(8)
_cell_length_c                   33.5173(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7835.9(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9917
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      20.91

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_F_000             3440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_exptl_absorpt_coefficient_mu    0.650
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            123998
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_av_R_equivalents  0.1290
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.922
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6884
_reflns_number_gt                4206
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²+12.9065P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6884
_refine_ls_number_parameters     516
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1519
_refine_ls_wR_factor_gt          0.1314
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.59774(5) 0.74248(3) 0.33391(2) 0.03583(18) Uani 1 1 d . . . . .
S2 S 0.44941(10) 0.74812(6) 0.29247(3) 0.0470(3) Uani 1 1 d . . . . .
S1 S 0.71944(11) 0.76507(7) 0.28598(3) 0.0488(3) Uani 1 1 d . . . . .
N4 N 0.4738(3) 0.73929(16) 0.37399(9) 0.0332(8) Uani 1 1 d . . . . .
N5 N 0.3633(3) 0.70976(17) 0.36344(10) 0.0384(9) Uani 1 1 d . . . . .
N1 N 0.7430(3) 0.72514(17) 0.36369(10) 0.0350(9) Uani 1 1 d . . . . .
N2 N 0.8481(3) 0.76076(17) 0.35457(10) 0.0392(9) Uani 1 1 d . . . . .
N3 N 0.9310(3) 0.81635(19) 0.30093(11) 0.0467(10) Uani 1 1 d . . . . .
H3 H 0.916072 0.828195 0.276880 0.056 Uiso 1 1 calc R U . . .
N6 N 0.2440(3) 0.68980(19) 0.30794(11) 0.0484(11) Uani 1 1 d . . . . .
H6 H 0.235955 0.699249 0.283124 0.058 Uiso 1 1 calc R U . . .
O1 O 1.2934(3) 0.9231(2) 0.27223(12) 0.0834(13) Uani 1 1 d . . . . .
C24 C 0.5786(4) 0.7907(2) 0.47126(12) 0.0372(11) Uani 1 1 d . . . . .
C38 C 0.4697(4) 0.7633(2) 0.40939(12) 0.0367(11) Uani 1 1 d . . . . .
H38 H 0.399142 0.756287 0.423894 0.044 Uiso 1 1 calc R U . . .
C37 C 0.5642(4) 0.8004(2) 0.42916(12) 0.0357(11) Uani 1 1 d . . . . .
C36 C 0.6332(4) 0.8464(2) 0.40906(13) 0.0372(11) Uani 1 1 d . . . . .
C17 C 1.0429(4) 0.8371(2) 0.31585(13) 0.0394(11) Uani 1 1 d . . . . .
C39 C 0.3463(4) 0.7130(2) 0.32513(13) 0.0397(11) Uani 1 1 d . . . . .
C16 C 0.8417(4) 0.7807(2) 0.31776(13) 0.0389(11) Uani 1 1 d . . . . .
C15 C 0.7627(4) 0.6827(2) 0.39012(13) 0.0378(11) Uani 1 1 d . . . . .
H15 H 0.840257 0.680429 0.400934 0.045 Uiso 1 1 calc R U . . .
C40 C 0.1496(4) 0.6533(2) 0.32345(14) 0.0435(12) Uani 1 1 d . . . . .
C35 C 0.6118(4) 0.8657(2) 0.36877(13) 0.0429(11) Uani 1 1 d . . . . .
H35 H 0.546170 0.849060 0.354879 0.051 Uiso 1 1 calc R U . . .
C1 C 0.5947(4) 0.6055(2) 0.37768(14) 0.0433(12) Uani 1 1 d . . . . .
C25 C 0.5075(4) 0.7481(2) 0.49405(13) 0.0474(12) Uani 1 1 d . . . . .
H25 H 0.449823 0.723297 0.481247 0.057 Uiso 1 1 calc R U . . .
C19 C 1.2266(4) 0.8930(2) 0.30194(15) 0.0509(13) Uani 1 1 d . . . . .
C14 C 0.6730(4) 0.6376(2) 0.40455(13) 0.0390(11) Uani 1 1 d . . . . .
C13 C 0.6674(4) 0.6250(2) 0.44570(14) 0.0460(12) Uani 1 1 d . . . . .
C29 C 0.6701(4) 0.8256(2) 0.49203(14) 0.0472(13) Uani 1 1 d . . . . .
C31 C 0.7291(4) 0.8780(2) 0.43005(14) 0.0475(12) Uani 1 1 d . . . . .
C8 C 0.5706(5) 0.5871(2) 0.46100(15) 0.0495(13) Uani 1 1 d . . . . .
C6 C 0.4965(4) 0.5678(2) 0.39375(16) 0.0483(13) Uani 1 1 d . . . . .
C2 C 0.6095(5) 0.6062(2) 0.33568(14) 0.0496(12) Uani 1 1 d . . . . .
H2 H 0.673123 0.628748 0.324383 0.060 Uiso 1 1 calc R U . . .
C34 C 0.6860(5) 0.9081(2) 0.35044(15) 0.0529(13) Uani 1 1 d . . . . .
H34 H 0.671125 0.919292 0.324067 0.063 Uiso 1 1 calc R U . . .
C18 C 1.1166(4) 0.8692(2) 0.28980(14) 0.0479(12) Uani 1 1 d . . . . .
H18 H 1.091807 0.874983 0.263535 0.058 Uiso 1 1 calc R U . . .
C20 C 1.2657(4) 0.8842(2) 0.34056(15) 0.0554(14) Uani 1 1 d . . . . .
H20 H 1.339672 0.900310 0.349081 0.066 Uiso 1 1 calc R U . . .
C41 C 0.1564(4) 0.6236(2) 0.35987(14) 0.0515(13) Uani 1 1 d . . . . .
H41 H 0.224051 0.629134 0.376055 0.062 Uiso 1 1 calc R U . . .
C7 C 0.4856(5) 0.5621(2) 0.43443(17) 0.0552(14) Uani 1 1 d . . . . .
H7 H 0.418947 0.540761 0.444700 0.066 Uiso 1 1 calc R U . . .
C33 C 0.7846(5) 0.9352(2) 0.37067(17) 0.0609(15) Uani 1 1 d . . . . .
H33 H 0.835895 0.962959 0.357366 0.073 Uiso 1 1 calc R U . . .
C26 C 0.5218(5) 0.7427(3) 0.53389(14) 0.0558(14) Uani 1 1 d . . . . .
H26 H 0.472857 0.714846 0.548028 0.067 Uiso 1 1 calc R U . . .
C45 C 0.0483(5) 0.6447(3) 0.30022(16) 0.0592(15) Uani 1 1 d . . . . .
H45 H 0.042755 0.664979 0.275673 0.071 Uiso 1 1 calc R U . . .
C22 C 1.0808(4) 0.8281(2) 0.35475(14) 0.0516(13) Uani 1 1 d . . . . .
H22 H 1.031865 0.806950 0.372967 0.062 Uiso 1 1 calc R U . . .
C12 C 0.7521(5) 0.6486(3) 0.47349(15) 0.0612(15) Uani 1 1 d . . . . .
H12 H 0.813315 0.675325 0.464604 0.073 Uiso 1 1 calc R U . . .
C3 C 0.5311(5) 0.5741(2) 0.31176(16) 0.0596(15) Uani 1 1 d . . . . .
H3A H 0.541911 0.575495 0.284254 0.072 Uiso 1 1 calc R U . . .
C30 C 0.7433(5) 0.8667(3) 0.47068(15) 0.0575(14) Uani 1 1 d . . . . .
H30 H 0.804814 0.887804 0.484178 0.069 Uiso 1 1 calc R U . . .
C32 C 0.8052(5) 0.9211(3) 0.40933(16) 0.0616(15) Uani 1 1 d . . . . .
H32 H 0.869909 0.939757 0.422591 0.074 Uiso 1 1 calc R U . . .
C21 C 1.1927(4) 0.8512(3) 0.36600(15) 0.0572(14) Uani 1 1 d . . . . .
H21 H 1.219460 0.843964 0.391909 0.069 Uiso 1 1 calc R U . . .
C5 C 0.4183(5) 0.5363(2) 0.36669(19) 0.0614(15) Uani 1 1 d . . . . .
H5 H 0.353599 0.512912 0.376547 0.074 Uiso 1 1 calc R U . . .
C27 C 0.6089(5) 0.7784(3) 0.55444(15) 0.0620(15) Uani 1 1 d . . . . .
H27 H 0.616679 0.774788 0.581978 0.074 Uiso 1 1 calc R U . . .
C43 C -0.0389(5) 0.5772(3) 0.3489(2) 0.0725(18) Uani 1 1 d . . . . .
H43 H -0.102574 0.551838 0.357496 0.087 Uiso 1 1 calc R U . . .
C28 C 0.6814(5) 0.8179(3) 0.53372(15) 0.0592(15) Uani 1 1 d . . . . .
H28 H 0.740443 0.840691 0.547295 0.071 Uiso 1 1 calc R U . . .
C9 C 0.5646(6) 0.5757(2) 0.50288(16) 0.0654(16) Uani 1 1 d . . . . .
H9 H 0.499536 0.553097 0.513196 0.079 Uiso 1 1 calc R U . . .
C44 C -0.0439(5) 0.6070(3) 0.3126(2) 0.0747(18) Uani 1 1 d . . . . .
H44 H -0.111251 0.601335 0.296336 0.090 Uiso 1 1 calc R U . . .
C4 C 0.4361(6) 0.5395(3) 0.32720(19) 0.0696(17) Uani 1 1 d . . . . .
H4 H 0.383860 0.518324 0.310047 0.083 Uiso 1 1 calc R U . . .
O2 O 0.0871(5) 0.5563(2) 0.40898(15) 0.1150(18) Uani 1 1 d D . . . .
C11 C 0.7469(6) 0.6334(3) 0.51312(15) 0.0751(18) Uani 1 1 d . . . . .
H11 H 0.807189 0.647412 0.530358 0.090 Uiso 1 1 calc R U . . .
C10 C 0.6513(6) 0.5969(3) 0.52783(16) 0.0784(19) Uani 1 1 d . . . . .
H10 H 0.647503 0.587250 0.554866 0.094 Uiso 1 1 calc R U . . .
C23 C 1.3966(6) 0.9557(3) 0.2836(2) 0.107(3) Uani 1 1 d . . . . .
H23A H 1.430893 0.976482 0.260800 0.161 Uiso 1 1 calc R U . . .
H23B H 1.454633 0.926658 0.294482 0.161 Uiso 1 1 calc R U . . .
H23C H 1.375778 0.986551 0.303437 0.161 Uiso 1 1 calc R U . . .
C46 C -0.0042(10) 0.5173(5) 0.4278(3) 0.185(5) Uani 1 1 d D . . . .
H46A H -0.052888 0.497473 0.407611 0.277 Uiso 1 1 calc R U . . .
H46B H -0.054826 0.543077 0.444436 0.277 Uiso 1 1 calc R U . . .
H46C H 0.034472 0.485540 0.443718 0.277 Uiso 1 1 calc R U . . .
C42 C 0.0618(6) 0.5854(3) 0.37224(17) 0.0661(16) Uani 1 1 d D . . . .


_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 N4 1.918(3) . ?
Ni1 N1 1.923(4) . ?
Ni1 S1 2.1480(12) . ?
Ni1 S2 2.1499(12) . ?
S2 C39 1.746(5) . ?
S1 C16 1.751(4) . ?
N4 C38 1.292(5) . ?
N4 N5 1.415(5) . ?
N5 C39 1.299(5) . ?
N1 C15 1.282(5) . ?
N1 N2 1.417(5) . ?
N2 C16 1.306(5) . ?
N3 C16 1.363(5) . ?
N3 C17 1.403(5) . ?
N3 H3 0.8600 . ?
N6 C39 1.359(5) . ?
N6 C40 1.398(6) . ?
N6 H6 0.8600 . ?
O1 C23 1.385(6) . ?
O1 C19 1.394(5) . ?
C24 C25 1.420(6) . ?
C24 C29 1.432(6) . ?
C24 C37 1.435(6) . ?
C38 C37 1.464(6) . ?
C38 H38 0.9300 . ?
C37 C36 1.408(6) . ?
C36 C35 1.431(6) . ?
C36 C31 1.437(6) . ?
C17 C18 1.374(6) . ?
C17 C22 1.382(6) . ?
C15 C14 1.458(6) . ?
C15 H15 0.9300 . ?
C40 C45 1.375(6) . ?
C40 C41 1.375(6) . ?
C35 C34 1.362(6) . ?
C35 H35 0.9300 . ?
C1 C2 1.417(6) . ?
C1 C14 1.421(6) . ?
C1 C6 1.449(6) . ?
C25 C26 1.350(6) . ?
C25 H25 0.9300 . ?
C19 C18 1.375(6) . ?
C19 C20 1.377(6) . ?
C14 C13 1.406(6) . ?
C13 C12 1.411(7) . ?
C13 C8 1.431(6) . ?
C29 C30 1.387(7) . ?
C29 C28 1.413(6) . ?
C31 C30 1.391(6) . ?
C31 C32 1.421(7) . ?
C8 C7 1.397(7) . ?
C8 C9 1.426(7) . ?
C6 C7 1.374(7) . ?
C6 C5 1.419(7) . ?
C2 C3 1.361(7) . ?
C2 H2 0.9300 . ?
C34 C33 1.405(7) . ?
C34 H34 0.9300 . ?
C18 H18 0.9300 . ?
C20 C21 1.365(7) . ?
C20 H20 0.9300 . ?
C41 C42 1.385(7) . ?
C41 H41 0.9300 . ?
C7 H7 0.9300 . ?
C33 C32 1.349(7) . ?
C33 H33 0.9300 . ?
C26 C27 1.403(7) . ?
C26 H26 0.9300 . ?
C45 C44 1.359(7) . ?
C45 H45 0.9300 . ?
C22 C21 1.381(6) . ?
C22 H22 0.9300 . ?
C12 C11 1.368(7) . ?
C12 H12 0.9300 . ?
C3 C4 1.379(7) . ?
C3 H3A 0.9300 . ?
C30 H30 0.9300 . ?
C32 H32 0.9300 . ?
C21 H21 0.9300 . ?
C5 C4 1.340(7) . ?
C5 H5 0.9300 . ?
C27 C28 1.350(7) . ?
C27 H27 0.9300 . ?
C43 C42 1.370(8) . ?
C43 C44 1.371(8) . ?
C43 H43 0.9300 . ?
C28 H28 0.9300 . ?
C9 C10 1.347(7) . ?
C9 H9 0.9300 . ?
C44 H44 0.9300 . ?
C4 H4 0.9300 . ?
O2 C42 1.405(7) . ?
O2 C46 1.447(7) . ?
C11 C10 1.397(8) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?

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
N4 Ni1 N1 102.96(14) . . ?
N4 Ni1 S1 167.79(11) . . ?
N1 Ni1 S1 84.82(11) . . ?
N4 Ni1 S2 84.92(10) . . ?
N1 Ni1 S2 168.57(11) . . ?
S1 Ni1 S2 88.86(5) . . ?
C39 S2 Ni1 93.87(15) . . ?
C16 S1 Ni1 93.95(15) . . ?
C38 N4 N5 112.0(3) . . ?
C38 N4 Ni1 130.8(3) . . ?
N5 N4 Ni1 117.1(2) . . ?
C39 N5 N4 110.4(3) . . ?
C15 N1 N2 112.6(4) . . ?
C15 N1 Ni1 129.4(3) . . ?
N2 N1 Ni1 117.9(3) . . ?
C16 N2 N1 109.4(3) . . ?
C16 N3 C17 131.4(4) . . ?
C16 N3 H3 114.3 . . ?
C17 N3 H3 114.3 . . ?
C39 N6 C40 131.4(4) . . ?
C39 N6 H6 114.3 . . ?
C40 N6 H6 114.3 . . ?
C23 O1 C19 117.8(5) . . ?
C25 C24 C29 117.2(4) . . ?
C25 C24 C37 124.0(4) . . ?
C29 C24 C37 118.8(4) . . ?
N4 C38 C37 127.1(4) . . ?
N4 C38 H38 116.5 . . ?
C37 C38 H38 116.5 . . ?
C36 C37 C24 120.7(4) . . ?
C36 C37 C38 122.7(4) . . ?
C24 C37 C38 116.5(4) . . ?
C37 C36 C35 124.1(4) . . ?
C37 C36 C31 119.1(4) . . ?
C35 C36 C31 116.8(4) . . ?
C18 C17 C22 119.3(4) . . ?
C18 C17 N3 116.7(4) . . ?
C22 C17 N3 124.0(4) . . ?
N5 C39 N6 121.3(4) . . ?
N5 C39 S2 123.2(3) . . ?
N6 C39 S2 115.4(3) . . ?
N2 C16 N3 122.1(4) . . ?
N2 C16 S1 123.7(3) . . ?
N3 C16 S1 114.2(3) . . ?
N1 C15 C14 125.0(4) . . ?
N1 C15 H15 117.5 . . ?
C14 C15 H15 117.5 . . ?
C45 C40 C41 119.1(5) . . ?
C45 C40 N6 117.9(5) . . ?
C41 C40 N6 122.9(4) . . ?
C34 C35 C36 121.0(5) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C2 C1 C14 123.7(4) . . ?
C2 C1 C6 117.4(4) . . ?
C14 C1 C6 118.8(4) . . ?
C26 C25 C24 121.4(5) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C18 C19 C20 120.3(5) . . ?
C18 C19 O1 115.0(4) . . ?
C20 C19 O1 124.6(5) . . ?
C13 C14 C1 120.3(4) . . ?
C13 C14 C15 118.7(4) . . ?
C1 C14 C15 121.1(4) . . ?
C14 C13 C12 123.4(4) . . ?
C14 C13 C8 119.4(5) . . ?
C12 C13 C8 117.2(5) . . ?
C30 C29 C28 122.1(5) . . ?
C30 C29 C24 119.0(4) . . ?
C28 C29 C24 118.9(5) . . ?
C30 C31 C32 121.5(5) . . ?
C30 C31 C36 118.8(4) . . ?
C32 C31 C36 119.7(4) . . ?
C7 C8 C9 122.1(5) . . ?
C7 C8 C13 119.0(5) . . ?
C9 C8 C13 118.9(5) . . ?
C7 C6 C5 122.6(5) . . ?
C7 C6 C1 118.9(5) . . ?
C5 C6 C1 118.5(5) . . ?
C3 C2 C1 120.5(5) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C35 C34 C33 121.2(5) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C17 C18 C19 121.0(5) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C21 C20 C19 118.2(5) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
C40 C41 C42 119.5(5) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C6 C7 C8 122.7(5) . . ?
C6 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C32 C33 C34 120.2(5) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C25 C26 C27 121.4(5) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C44 C45 C40 120.9(5) . . ?
C44 C45 H45 119.6 . . ?
C40 C45 H45 119.6 . . ?
C21 C22 C17 118.6(5) . . ?
C21 C22 H22 120.7 . . ?
C17 C22 H22 120.7 . . ?
C11 C12 C13 121.9(5) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C2 C3 C4 121.8(5) . . ?
C2 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
C29 C30 C31 123.2(5) . . ?
C29 C30 H30 118.4 . . ?
C31 C30 H30 118.4 . . ?
C33 C32 C31 120.9(5) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C20 C21 C22 122.6(5) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C4 C5 C6 121.2(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C28 C27 C26 119.2(5) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C42 C43 C44 118.7(5) . . ?
C42 C43 H43 120.6 . . ?
C44 C43 H43 120.6 . . ?
C27 C28 C29 121.9(5) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C10 C9 C8 121.4(5) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C45 C44 C43 120.8(6) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C42 O2 C46 119.6(6) . . ?
C12 C11 C10 120.3(6) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C9 C10 C11 120.1(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
O1 C23 H23A 109.5 . . ?
O1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C46 H46A 109.5 . . ?
O2 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O2 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C42 C41 121.0(6) . . ?
C43 C42 O2 127.3(6) . . ?
C41 C42 O2 111.7(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
C38 N4 N5 C39 149.8(4) . . . . ?
Ni1 N4 N5 C39 -26.2(4) . . . . ?
C15 N1 N2 C16 151.1(4) . . . . ?
Ni1 N1 N2 C16 -25.5(4) . . . . ?
N5 N4 C38 C37 -176.1(4) . . . . ?
Ni1 N4 C38 C37 -0.8(7) . . . . ?
C25 C24 C37 C36 176.0(4) . . . . ?
C29 C24 C37 C36 -4.1(6) . . . . ?
C25 C24 C37 C38 -0.1(6) . . . . ?
C29 C24 C37 C38 179.7(4) . . . . ?
N4 C38 C37 C36 40.5(7) . . . . ?
N4 C38 C37 C24 -143.5(4) . . . . ?
C24 C37 C36 C35 -170.1(4) . . . . ?
C38 C37 C36 C35 5.8(7) . . . . ?
C24 C37 C36 C31 7.9(6) . . . . ?
C38 C37 C36 C31 -176.2(4) . . . . ?
C16 N3 C17 C18 175.6(5) . . . . ?
C16 N3 C17 C22 -5.6(8) . . . . ?
N4 N5 C39 N6 -177.7(4) . . . . ?
N4 N5 C39 S2 1.1(5) . . . . ?
C40 N6 C39 N5 -9.1(8) . . . . ?
C40 N6 C39 S2 172.1(4) . . . . ?
Ni1 S2 C39 N5 19.2(4) . . . . ?
Ni1 S2 C39 N6 -162.0(3) . . . . ?
N1 N2 C16 N3 -180.0(4) . . . . ?
N1 N2 C16 S1 0.4(5) . . . . ?
C17 N3 C16 N2 2.4(8) . . . . ?
C17 N3 C16 S1 -178.0(4) . . . . ?
Ni1 S1 C16 N2 19.3(4) . . . . ?
Ni1 S1 C16 N3 -160.3(3) . . . . ?
N2 N1 C15 C14 -178.0(4) . . . . ?
Ni1 N1 C15 C14 -1.9(6) . . . . ?
C39 N6 C40 C45 170.4(5) . . . . ?
C39 N6 C40 C41 -12.6(8) . . . . ?
C37 C36 C35 C34 -176.5(4) . . . . ?
C31 C36 C35 C34 5.5(6) . . . . ?
C29 C24 C25 C26 2.9(7) . . . . ?
C37 C24 C25 C26 -177.3(5) . . . . ?
C23 O1 C19 C18 171.1(5) . . . . ?
C23 O1 C19 C20 -11.3(8) . . . . ?
C2 C1 C14 C13 -167.6(4) . . . . ?
C6 C1 C14 C13 10.0(7) . . . . ?
C2 C1 C14 C15 10.7(7) . . . . ?
C6 C1 C14 C15 -171.7(4) . . . . ?
N1 C15 C14 C13 -137.3(5) . . . . ?
N1 C15 C14 C1 44.3(7) . . . . ?
C1 C14 C13 C12 171.5(5) . . . . ?
C15 C14 C13 C12 -6.9(7) . . . . ?
C1 C14 C13 C8 -9.4(7) . . . . ?
C15 C14 C13 C8 172.2(4) . . . . ?
C25 C24 C29 C30 178.6(5) . . . . ?
C37 C24 C29 C30 -1.2(7) . . . . ?
C25 C24 C29 C28 -2.5(7) . . . . ?
C37 C24 C29 C28 177.6(4) . . . . ?
C37 C36 C31 C30 -6.3(7) . . . . ?
C35 C36 C31 C30 171.8(4) . . . . ?
C37 C36 C31 C32 175.4(4) . . . . ?
C35 C36 C31 C32 -6.5(7) . . . . ?
C14 C13 C8 C7 1.7(7) . . . . ?
C12 C13 C8 C7 -179.2(5) . . . . ?
C14 C13 C8 C9 -178.9(4) . . . . ?
C12 C13 C8 C9 0.3(7) . . . . ?
C2 C1 C6 C7 174.9(4) . . . . ?
C14 C1 C6 C7 -2.8(7) . . . . ?
C2 C1 C6 C5 -2.6(7) . . . . ?
C14 C1 C6 C5 179.6(4) . . . . ?
C14 C1 C2 C3 179.7(5) . . . . ?
C6 C1 C2 C3 2.1(7) . . . . ?
C36 C35 C34 C33 -1.2(7) . . . . ?
C22 C17 C18 C19 -0.7(7) . . . . ?
N3 C17 C18 C19 178.2(4) . . . . ?
C20 C19 C18 C17 0.8(8) . . . . ?
O1 C19 C18 C17 178.5(4) . . . . ?
C18 C19 C20 C21 0.4(8) . . . . ?
O1 C19 C20 C21 -177.0(5) . . . . ?
C45 C40 C41 C42 0.5(7) . . . . ?
N6 C40 C41 C42 -176.5(5) . . . . ?
C5 C6 C7 C8 172.4(5) . . . . ?
C1 C6 C7 C8 -5.0(7) . . . . ?
C9 C8 C7 C6 -173.8(5) . . . . ?
C13 C8 C7 C6 5.7(7) . . . . ?
C35 C34 C33 C32 -2.2(8) . . . . ?
C24 C25 C26 C27 -1.0(8) . . . . ?
C41 C40 C45 C44 -0.6(8) . . . . ?
N6 C40 C45 C44 176.5(5) . . . . ?
C18 C17 C22 C21 -0.7(7) . . . . ?
N3 C17 C22 C21 -179.5(5) . . . . ?
C14 C13 C12 C11 -177.3(5) . . . . ?
C8 C13 C12 C11 3.6(8) . . . . ?
C1 C2 C3 C4 -0.6(8) . . . . ?
C28 C29 C30 C31 -176.0(5) . . . . ?
C24 C29 C30 C31 2.8(8) . . . . ?
C32 C31 C30 C29 179.3(5) . . . . ?
C36 C31 C30 C29 0.9(8) . . . . ?
C34 C33 C32 C31 1.0(8) . . . . ?
C30 C31 C32 C33 -174.9(5) . . . . ?
C36 C31 C32 C33 3.4(8) . . . . ?
C19 C20 C21 C22 -1.9(8) . . . . ?
C17 C22 C21 C20 2.1(8) . . . . ?
C7 C6 C5 C4 -175.7(5) . . . . ?
C1 C6 C5 C4 1.8(8) . . . . ?
C25 C26 C27 C28 -1.3(8) . . . . ?
C26 C27 C28 C29 1.6(8) . . . . ?
C30 C29 C28 C27 179.2(5) . . . . ?
C24 C29 C28 C27 0.3(8) . . . . ?
C7 C8 C9 C10 175.9(5) . . . . ?
C13 C8 C9 C10 -3.5(8) . . . . ?
C40 C45 C44 C43 0.8(9) . . . . ?
C42 C43 C44 C45 -0.9(9) . . . . ?
C6 C5 C4 C3 -0.3(8) . . . . ?
C2 C3 C4 C5 -0.4(9) . . . . ?
C13 C12 C11 C10 -4.3(9) . . . . ?
C8 C9 C10 C11 2.9(9) . . . . ?
C12 C11 C10 C9 1.0(10) . . . . ?
C44 C43 C42 C41 0.7(9) . . . . ?
C44 C43 C42 O2 -176.1(6) . . . . ?
C40 C41 C42 C43 -0.6(8) . . . . ?
C40 C41 C42 O2 176.7(5) . . . . ?
C46 O2 C42 C43 -6.3(10) . . . . ?
C46 O2 C42 C41 176.6(6) . . . . ?

_refine_diff_density_max         0.552
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_23Cl_NiATU
_database_code_depnum_ccdc_archive 'CCDC 2346249'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2025-06-08 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H29 Cl7 N6 Ni S2'
_chemical_formula_weight         1024.72

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.6501(14)
_cell_length_b                   27.110(5)
_cell_length_c                   21.294(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.173(6)
_cell_angle_gamma                90
_cell_volume                     4416.2(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      19.82

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             2080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_absorpt_coefficient_mu    0.999
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76939
_diffrn_reflns_av_unetI/netI     0.1254
_diffrn_reflns_av_R_equivalents  0.1472
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.781
_diffrn_reflns_theta_max         24.799
_diffrn_reflns_theta_full        24.799
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7582
_reflns_number_gt                3991
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0712P)²+8.9761P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7582
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.0785
_refine_ls_wR_factor_ref         0.2015
_refine_ls_wR_factor_gt          0.1685
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.08455(11) 0.22329(3) 0.09712(4) 0.0426(3) Uani 1 1 d . . . . .
Cl1 Cl 0.1214(3) 0.01510(8) 0.28039(9) 0.0810(7) Uani 1 1 d . . . . .
Cl3 Cl -0.2129(3) 0.45698(8) 0.15478(11) 0.0889(8) Uani 1 1 d . . . . .
Cl2 Cl 0.3169(3) -0.08566(8) 0.26571(10) 0.0861(7) Uani 1 1 d . . . . .
Cl4 Cl -0.3303(3) 0.54309(8) 0.06921(14) 0.1012(9) Uani 1 1 d . . . . .
S1 S 0.0849(2) 0.17791(6) 0.18087(8) 0.0494(5) Uani 1 1 d . . . . .
S2 S -0.0545(3) 0.28285(7) 0.14240(9) 0.0635(6) Uani 1 1 d . . . . .
N2 N 0.2491(7) 0.12856(18) 0.0885(2) 0.0431(14) Uani 1 1 d . . . . .
N1 N 0.2547(7) 0.17760(17) 0.0668(2) 0.0364(13) Uani 1 1 d . . . . .
N3 N 0.1612(7) 0.0827(2) 0.1752(2) 0.0512(15) Uani 1 1 d . . . . .
H3 H 0.089289 0.082957 0.206198 0.061 Uiso 1 1 calc R U . . .
N4 N 0.0237(7) 0.2558(2) 0.0209(3) 0.0445(14) Uani 1 1 d . . . . .
N6 N -0.0730(8) 0.3708(2) 0.0900(3) 0.0645(18) Uani 1 1 d . . . . .
H6 H -0.067936 0.378925 0.128949 0.077 Uiso 1 1 calc R U . . .
N5 N -0.0023(8) 0.3073(2) 0.0211(3) 0.0530(16) Uani 1 1 d . . . . .
C15 C 0.3833(8) 0.1855(2) 0.0295(3) 0.0411(16) Uani 1 1 d . . . . .
H15 H 0.446477 0.157885 0.017166 0.049 Uiso 1 1 calc R U . . .
C1 C 0.5082(8) 0.2347(2) -0.0573(3) 0.0432(17) Uani 1 1 d . . . . .
C14 C 0.4423(8) 0.2328(2) 0.0041(3) 0.0397(16) Uani 1 1 d . . . . .
C17 C 0.2473(9) 0.0381(2) 0.1659(3) 0.0455(17) Uani 1 1 d . . . . .
C8 C 0.4821(9) 0.3222(3) 0.0129(3) 0.0512(19) Uani 1 1 d . . . . .
C16 C 0.1730(9) 0.1270(2) 0.1424(3) 0.0440(17) Uani 1 1 d . . . . .
C13 C 0.4408(8) 0.2757(3) 0.0419(3) 0.0452(17) Uani 1 1 d . . . . .
C35 C 0.0588(9) 0.1716(3) -0.1096(3) 0.0482(18) Uani 1 1 d . . . . .
C18 C 0.2401(9) 0.0023(3) 0.2131(3) 0.0477(18) Uani 1 1 d . . . . .
C6 C 0.5586(9) 0.2806(3) -0.0836(3) 0.0486(18) Uani 1 1 d . . . . .
C23 C -0.0837(9) 0.1478(3) -0.0109(4) 0.0526(19) Uani 1 1 d . . . . .
C36 C -0.0099(8) 0.1841(3) -0.0496(3) 0.0458(18) Uani 1 1 d . . . . .
C30 C 0.0651(10) 0.1210(3) -0.1272(4) 0.063(2) Uani 1 1 d . . . . .
C2 C 0.5334(9) 0.1918(3) -0.0957(4) 0.057(2) Uani 1 1 d . . . . .
H2 H 0.498998 0.161209 -0.080395 0.068 Uiso 1 1 calc R U . . .
C38 C -0.0371(9) 0.3216(2) 0.0775(3) 0.0507(19) Uani 1 1 d . . . . .
C37 C -0.0122(8) 0.2368(3) -0.0332(3) 0.0472(18) Uani 1 1 d . . . . .
H37 H -0.042573 0.258606 -0.065121 0.057 Uiso 1 1 calc R U . . .
C22 C 0.3417(10) 0.0268(3) 0.1120(3) 0.057(2) Uani 1 1 d . . . . .
H22 H 0.347047 0.049338 0.079124 0.068 Uiso 1 1 calc R U . . .
C39 C -0.1165(9) 0.4093(3) 0.0487(4) 0.058(2) Uani 1 1 d . . . . .
C19 C 0.3277(10) -0.0420(3) 0.2072(3) 0.055(2) Uani 1 1 d . . . . .
C24 C -0.1827(9) 0.1590(3) 0.0447(4) 0.061(2) Uani 1 1 d . . . . .
H24 H -0.204146 0.191645 0.055666 0.073 Uiso 1 1 calc R U . . .
C7 C 0.5358(9) 0.3230(3) -0.0485(4) 0.056(2) Uani 1 1 d . . . . .
H7 H 0.557786 0.353325 -0.067284 0.067 Uiso 1 1 calc R U . . .
C12 C 0.4114(9) 0.2762(3) 0.1076(3) 0.057(2) Uani 1 1 d . . . . .
H12 H 0.391917 0.246513 0.128380 0.068 Uiso 1 1 calc R U . . .
C21 C 0.4267(11) -0.0174(3) 0.1074(4) 0.072(2) Uani 1 1 d . . . . .
H21 H 0.488464 -0.024244 0.070855 0.087 Uiso 1 1 calc R U . . .
C41 C -0.2403(10) 0.4901(3) 0.0360(5) 0.068(2) Uani 1 1 d . . . . .
C40 C -0.1900(10) 0.4519(3) 0.0750(4) 0.061(2) Uani 1 1 d . . . . .
C9 C 0.4731(10) 0.3658(3) 0.0496(4) 0.068(2) Uani 1 1 d . . . . .
H9 H 0.491621 0.396119 0.030267 0.082 Uiso 1 1 calc R U . . .
C44 C -0.0939(10) 0.4068(3) -0.0161(4) 0.063(2) Uani 1 1 d . . . . .
H44 H -0.044172 0.378899 -0.034191 0.076 Uiso 1 1 calc R U . . .
C20 C 0.4248(11) -0.0517(3) 0.1536(4) 0.071(2) Uani 1 1 d . . . . .
H20 H 0.486909 -0.081054 0.149576 0.085 Uiso 1 1 calc R U . . .
C34 C 0.1225(10) 0.2066(3) -0.1527(4) 0.065(2) Uani 1 1 d . . . . .
H34 H 0.123226 0.239796 -0.141688 0.078 Uiso 1 1 calc R U . . .
C25 C -0.2453(10) 0.1215(4) 0.0815(4) 0.075(2) Uani 1 1 d . . . . .
H25 H -0.306541 0.129119 0.117916 0.089 Uiso 1 1 calc R U . . .
C3 C 0.6058(10) 0.1944(3) -0.1536(4) 0.069(2) Uani 1 1 d . . . . .
H3A H 0.624766 0.165620 -0.176285 0.083 Uiso 1 1 calc R U . . .
C42 C -0.2178(11) 0.4875(3) -0.0283(5) 0.075(3) Uani 1 1 d . . . . .
H42 H -0.251154 0.513527 -0.054034 0.090 Uiso 1 1 calc R U . . .
C5 C 0.6263(10) 0.2818(3) -0.1459(4) 0.070(2) Uani 1 1 d . . . . .
H5 H 0.653408 0.312112 -0.163814 0.084 Uiso 1 1 calc R U . . .
C43 C -0.1456(11) 0.4457(3) -0.0532(4) 0.077(3) Uani 1 1 d . . . . .
H43 H -0.130968 0.443547 -0.096487 0.093 Uiso 1 1 calc R U . . .
C29 C 0.0059(11) 0.0861(3) -0.0864(5) 0.075(3) Uani 1 1 d . . . . .
H29 H 0.016014 0.053052 -0.097734 0.090 Uiso 1 1 calc R U . . .
C4 C 0.6527(11) 0.2402(3) -0.1800(4) 0.071(2) Uani 1 1 d . . . . .
H4 H 0.700799 0.241861 -0.219991 0.085 Uiso 1 1 calc R U . . .
C28 C -0.0678(10) 0.0972(3) -0.0295(4) 0.063(2) Uani 1 1 d . . . . .
C11 C 0.4112(10) 0.3192(3) 0.1409(4) 0.074(2) Uani 1 1 d . . . . .
H11 H 0.392446 0.318523 0.184063 0.088 Uiso 1 1 calc R U . . .
C31 C 0.1331(12) 0.1081(4) -0.1875(4) 0.084(3) Uani 1 1 d . . . . .
H31 H 0.137890 0.075141 -0.199541 0.101 Uiso 1 1 calc R U . . .
C32 C 0.1901(13) 0.1433(5) -0.2266(5) 0.098(3) Uani 1 1 d . . . . .
H32 H 0.235349 0.134458 -0.265503 0.117 Uiso 1 1 calc R U . . .
C27 C -0.1362(14) 0.0596(4) 0.0117(5) 0.094(3) Uani 1 1 d . . . . .
H27 H -0.123376 0.026486 0.001318 0.113 Uiso 1 1 calc R U . . .
C10 C 0.4391(12) 0.3645(3) 0.1103(5) 0.084(3) Uani 1 1 d . . . . .
H10 H 0.433567 0.393774 0.133029 0.101 Uiso 1 1 calc R U . . .
C33 C 0.1826(11) 0.1931(4) -0.2098(4) 0.077(3) Uani 1 1 d . . . . .
H33 H 0.219114 0.217049 -0.238130 0.093 Uiso 1 1 calc R U . . .
C26 C -0.2189(13) 0.0724(4) 0.0655(5) 0.095(3) Uani 1 1 d . . . . .
H26 H -0.258950 0.047737 0.092240 0.114 Uiso 1 1 calc R U . . .
Cl5 Cl 0.5090(5) 0.17083(15) 0.23845(16) 0.1787(18) Uani 1 1 d . . . . .
Cl6 Cl 0.6736(6) 0.07887(14) 0.25287(18) 0.1763(16) Uani 1 1 d . . . . .
Cl7 Cl 0.6817(7) 0.15142(14) 0.35064(19) 0.203(2) Uani 1 1 d . . . . .
C45 C 0.6801(15) 0.1418(4) 0.2709(5) 0.115(4) Uani 1 1 d . . . . .
H45 H 0.787507 0.155756 0.253297 0.138 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 N4 1.904(5) . ?
Ni1 N1 1.911(5) . ?
Ni1 S2 2.162(2) . ?
Ni1 S1 2.1665(19) . ?
Cl1 C18 1.735(7) . ?
Cl3 C40 1.714(8) . ?
Cl2 C19 1.721(7) . ?
Cl4 C41 1.743(8) . ?
S1 C16 1.743(7) . ?
S2 C38 1.743(7) . ?
N2 C16 1.289(8) . ?
N2 N1 1.408(6) . ?
N1 C15 1.284(7) . ?
N3 C17 1.391(8) . ?
N3 C16 1.392(8) . ?
N3 H3 0.8600 . ?
N4 C37 1.292(8) . ?
N4 N5 1.411(7) . ?
N6 C38 1.386(8) . ?
N6 C39 1.404(9) . ?
N6 H6 0.8600 . ?
N5 C38 1.290(8) . ?
C15 C14 1.464(8) . ?
C15 H15 0.9300 . ?
C1 C14 1.405(9) . ?
C1 C6 1.420(9) . ?
C1 C2 1.434(9) . ?
C14 C13 1.414(9) . ?
C17 C22 1.391(9) . ?
C17 C18 1.400(9) . ?
C8 C7 1.372(9) . ?
C8 C9 1.419(10) . ?
C8 C13 1.438(9) . ?
C13 C12 1.417(9) . ?
C35 C34 1.408(9) . ?
C35 C30 1.424(10) . ?
C35 C36 1.425(9) . ?
C18 C19 1.380(9) . ?
C6 C7 1.382(9) . ?
C6 C5 1.426(10) . ?
C23 C36 1.402(9) . ?
C23 C28 1.434(10) . ?
C23 C24 1.440(10) . ?
C36 C37 1.470(9) . ?
C30 C29 1.364(11) . ?
C30 C31 1.429(11) . ?
C2 C3 1.355(9) . ?
C2 H2 0.9300 . ?
C37 H37 0.9300 . ?
C22 C21 1.368(9) . ?
C22 H22 0.9300 . ?
C39 C44 1.393(10) . ?
C39 C40 1.402(10) . ?
C19 C20 1.389(10) . ?
C24 C25 1.370(10) . ?
C24 H24 0.9300 . ?
C7 H7 0.9300 . ?
C12 C11 1.366(10) . ?
C12 H12 0.9300 . ?
C21 C20 1.355(10) . ?
C21 H21 0.9300 . ?
C41 C40 1.380(10) . ?
C41 C42 1.383(11) . ?
C9 C10 1.321(11) . ?
C9 H9 0.9300 . ?
C44 C43 1.376(10) . ?
C44 H44 0.9300 . ?
C20 H20 0.9300 . ?
C34 C33 1.352(10) . ?
C34 H34 0.9300 . ?
C25 C26 1.391(12) . ?
C25 H25 0.9300 . ?
C3 C4 1.409(10) . ?
C3 H3A 0.9300 . ?
C42 C43 1.368(11) . ?
C42 H42 0.9300 . ?
C5 C4 1.356(10) . ?
C5 H5 0.9300 . ?
C43 H43 0.9300 . ?
C29 C28 1.372(11) . ?
C29 H29 0.9300 . ?
C4 H4 0.9300 . ?
C28 C27 1.443(11) . ?
C11 C10 1.408(11) . ?
C11 H11 0.9300 . ?
C31 C32 1.341(12) . ?
C31 H31 0.9300 . ?
C32 C33 1.397(12) . ?
C32 H32 0.9300 . ?
C27 C26 1.355(12) . ?
C27 H27 0.9300 . ?
C10 H10 0.9300 . ?
C33 H33 0.9300 . ?
C26 H26 0.9300 . ?
Cl5 C45 1.675(10) . ?
Cl6 C45 1.749(11) . ?
Cl7 C45 1.718(11) . ?
C45 H45 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
N4 Ni1 N1 100.2(2) . . ?
N4 Ni1 S2 85.13(17) . . ?
N1 Ni1 S2 166.29(17) . . ?
N4 Ni1 S1 164.70(17) . . ?
N1 Ni1 S1 84.89(16) . . ?
S2 Ni1 S1 93.23(7) . . ?
C16 S1 Ni1 93.6(2) . . ?
C38 S2 Ni1 93.3(2) . . ?
C16 N2 N1 109.8(5) . . ?
C15 N1 N2 112.6(5) . . ?
C15 N1 Ni1 128.6(4) . . ?
N2 N1 Ni1 118.7(4) . . ?
C17 N3 C16 130.2(6) . . ?
C17 N3 H3 114.9 . . ?
C16 N3 H3 114.9 . . ?
C37 N4 N5 111.6(5) . . ?
C37 N4 Ni1 128.8(5) . . ?
N5 N4 Ni1 119.3(4) . . ?
C38 N6 C39 129.9(6) . . ?
C38 N6 H6 115.1 . . ?
C39 N6 H6 115.1 . . ?
C38 N5 N4 109.3(5) . . ?
N1 C15 C14 127.8(6) . . ?
N1 C15 H15 116.1 . . ?
C14 C15 H15 116.1 . . ?
C14 C1 C6 119.8(6) . . ?
C14 C1 C2 123.5(6) . . ?
C6 C1 C2 116.7(6) . . ?
C1 C14 C13 120.3(6) . . ?
C1 C14 C15 119.1(6) . . ?
C13 C14 C15 120.5(6) . . ?
N3 C17 C22 123.9(6) . . ?
N3 C17 C18 118.7(6) . . ?
C22 C17 C18 117.4(6) . . ?
C7 C8 C9 121.7(7) . . ?
C7 C8 C13 119.4(6) . . ?
C9 C8 C13 118.9(7) . . ?
N2 C16 N3 120.5(6) . . ?
N2 C16 S1 124.6(5) . . ?
N3 C16 S1 114.9(5) . . ?
C14 C13 C12 124.7(6) . . ?
C14 C13 C8 118.3(6) . . ?
C12 C13 C8 116.9(6) . . ?
C34 C35 C30 117.8(7) . . ?
C34 C35 C36 123.7(7) . . ?
C30 C35 C36 118.5(7) . . ?
C19 C18 C17 121.2(6) . . ?
C19 C18 Cl1 120.3(5) . . ?
C17 C18 Cl1 118.5(5) . . ?
C7 C6 C1 118.7(6) . . ?
C7 C6 C5 122.1(7) . . ?
C1 C6 C5 119.1(7) . . ?
C36 C23 C28 118.3(7) . . ?
C36 C23 C24 123.3(7) . . ?
C28 C23 C24 118.3(7) . . ?
C23 C36 C35 120.7(7) . . ?
C23 C36 C37 122.5(6) . . ?
C35 C36 C37 116.6(6) . . ?
C29 C30 C35 119.4(8) . . ?
C29 C30 C31 121.6(9) . . ?
C35 C30 C31 119.0(8) . . ?
C3 C2 C1 122.2(7) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
N5 C38 N6 120.6(6) . . ?
N5 C38 S2 125.0(5) . . ?
N6 C38 S2 114.3(5) . . ?
N4 C37 C36 126.6(6) . . ?
N4 C37 H37 116.7 . . ?
C36 C37 H37 116.7 . . ?
C21 C22 C17 120.1(7) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C44 C39 C40 119.1(7) . . ?
C44 C39 N6 123.6(7) . . ?
C40 C39 N6 117.2(7) . . ?
C18 C19 C20 120.1(6) . . ?
C18 C19 Cl2 120.5(6) . . ?
C20 C19 Cl2 119.4(6) . . ?
C25 C24 C23 120.0(8) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C8 C7 C6 122.7(6) . . ?
C8 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
C11 C12 C13 121.4(7) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C20 C21 C22 123.0(8) . . ?
C20 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C40 C41 C42 121.4(7) . . ?
C40 C41 Cl4 119.0(7) . . ?
C42 C41 Cl4 119.6(7) . . ?
C41 C40 C39 119.3(7) . . ?
C41 C40 Cl3 120.4(6) . . ?
C39 C40 Cl3 120.3(6) . . ?
C10 C9 C8 121.8(8) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C43 C44 C39 119.7(8) . . ?
C43 C44 H44 120.2 . . ?
C39 C44 H44 120.2 . . ?
C21 C20 C19 118.2(7) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
C33 C34 C35 121.5(8) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C24 C25 C26 121.3(9) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C2 C3 C4 121.0(8) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C43 C42 C41 118.6(8) . . ?
C43 C42 H42 120.7 . . ?
C41 C42 H42 120.7 . . ?
C4 C5 C6 122.3(7) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C42 C43 C44 121.8(9) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
C30 C29 C28 123.3(8) . . ?
C30 C29 H29 118.4 . . ?
C28 C29 H29 118.4 . . ?
C5 C4 C3 118.7(7) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C29 C28 C23 119.3(8) . . ?
C29 C28 C27 122.2(9) . . ?
C23 C28 C27 118.4(8) . . ?
C12 C11 C10 120.3(8) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C32 C31 C30 120.2(9) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 121.0(9) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C26 C27 C28 120.3(9) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C9 C10 C11 120.5(8) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C34 C33 C32 120.4(9) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C27 C26 C25 121.4(9) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
Cl5 C45 Cl7 109.9(6) . . ?
Cl5 C45 Cl6 110.2(7) . . ?
Cl7 C45 Cl6 111.4(5) . . ?
Cl5 C45 H45 108.4 . . ?
Cl7 C45 H45 108.4 . . ?
Cl6 C45 H45 108.4 . . ?

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
C16 N2 N1 C15 153.2(6) . . . . ?
C16 N2 N1 Ni1 -24.5(6) . . . . ?
C37 N4 N5 C38 153.5(6) . . . . ?
Ni1 N4 N5 C38 -21.5(7) . . . . ?
N2 N1 C15 C14 -172.0(6) . . . . ?
Ni1 N1 C15 C14 5.4(10) . . . . ?
C6 C1 C14 C13 -5.8(9) . . . . ?
C2 C1 C14 C13 172.3(6) . . . . ?
C6 C1 C14 C15 177.1(6) . . . . ?
C2 C1 C14 C15 -4.8(10) . . . . ?
N1 C15 C14 C1 -144.4(7) . . . . ?
N1 C15 C14 C13 38.6(10) . . . . ?
C16 N3 C17 C22 -13.0(11) . . . . ?
C16 N3 C17 C18 166.8(6) . . . . ?
N1 N2 C16 N3 -176.1(5) . . . . ?
N1 N2 C16 S1 1.7(8) . . . . ?
C17 N3 C16 N2 13.4(11) . . . . ?
C17 N3 C16 S1 -164.6(6) . . . . ?
Ni1 S1 C16 N2 16.4(6) . . . . ?
Ni1 S1 C16 N3 -165.6(5) . . . . ?
C1 C14 C13 C12 -166.5(6) . . . . ?
C15 C14 C13 C12 10.4(10) . . . . ?
C1 C14 C13 C8 9.6(9) . . . . ?
C15 C14 C13 C8 -173.4(6) . . . . ?
C7 C8 C13 C14 -5.5(10) . . . . ?
C9 C8 C13 C14 177.0(7) . . . . ?
C7 C8 C13 C12 170.9(7) . . . . ?
C9 C8 C13 C12 -6.5(10) . . . . ?
N3 C17 C18 C19 -177.9(6) . . . . ?
C22 C17 C18 C19 1.9(10) . . . . ?
N3 C17 C18 Cl1 0.8(9) . . . . ?
C22 C17 C18 Cl1 -179.3(5) . . . . ?
C14 C1 C6 C7 -2.1(10) . . . . ?
C2 C1 C6 C7 179.6(6) . . . . ?
C14 C1 C6 C5 179.6(6) . . . . ?
C2 C1 C6 C5 1.3(10) . . . . ?
C28 C23 C36 C35 8.1(10) . . . . ?
C24 C23 C36 C35 -168.5(6) . . . . ?
C28 C23 C36 C37 -177.1(6) . . . . ?
C24 C23 C36 C37 6.3(10) . . . . ?
C34 C35 C36 C23 175.0(7) . . . . ?
C30 C35 C36 C23 -5.5(10) . . . . ?
C34 C35 C36 C37 -0.1(10) . . . . ?
C30 C35 C36 C37 179.4(6) . . . . ?
C34 C35 C30 C29 179.4(7) . . . . ?
C36 C35 C30 C29 -0.1(10) . . . . ?
C34 C35 C30 C31 -0.7(10) . . . . ?
C36 C35 C30 C31 179.8(7) . . . . ?
C14 C1 C2 C3 -176.5(7) . . . . ?
C6 C1 C2 C3 1.7(10) . . . . ?
N4 N5 C38 N6 -178.2(6) . . . . ?
N4 N5 C38 S2 -1.6(8) . . . . ?
C39 N6 C38 N5 15.5(12) . . . . ?
C39 N6 C38 S2 -161.4(6) . . . . ?
Ni1 S2 C38 N5 18.5(6) . . . . ?
Ni1 S2 C38 N6 -164.7(5) . . . . ?
N5 N4 C37 C36 -176.2(6) . . . . ?
Ni1 N4 C37 C36 -1.8(10) . . . . ?
C23 C36 C37 N4 44.9(10) . . . . ?
C35 C36 C37 N4 -140.1(7) . . . . ?
N3 C17 C22 C21 178.2(7) . . . . ?
C18 C17 C22 C21 -1.7(11) . . . . ?
C38 N6 C39 C44 -14.8(12) . . . . ?
C38 N6 C39 C40 163.8(7) . . . . ?
C17 C18 C19 C20 -0.3(11) . . . . ?
Cl1 C18 C19 C20 -179.0(6) . . . . ?
C17 C18 C19 Cl2 -179.9(5) . . . . ?
Cl1 C18 C19 Cl2 1.4(9) . . . . ?
C36 C23 C24 C25 -177.5(7) . . . . ?
C28 C23 C24 C25 5.9(10) . . . . ?
C9 C8 C7 C6 174.9(7) . . . . ?
C13 C8 C7 C6 -2.5(11) . . . . ?
C1 C6 C7 C8 6.3(11) . . . . ?
C5 C6 C7 C8 -175.4(7) . . . . ?
C14 C13 C12 C11 -179.7(7) . . . . ?
C8 C13 C12 C11 4.1(10) . . . . ?
C17 C22 C21 C20 -0.3(12) . . . . ?
C42 C41 C40 C39 -0.8(12) . . . . ?
Cl4 C41 C40 C39 -179.6(6) . . . . ?
C42 C41 C40 Cl3 177.9(6) . . . . ?
Cl4 C41 C40 Cl3 -0.9(9) . . . . ?
C44 C39 C40 C41 0.8(11) . . . . ?
N6 C39 C40 C41 -177.8(7) . . . . ?
C44 C39 C40 Cl3 -177.9(6) . . . . ?
N6 C39 C40 Cl3 3.5(10) . . . . ?
C7 C8 C9 C10 -172.9(8) . . . . ?
C13 C8 C9 C10 4.5(12) . . . . ?
C40 C39 C44 C43 -0.7(11) . . . . ?
N6 C39 C44 C43 177.8(7) . . . . ?
C22 C21 C20 C19 2.0(13) . . . . ?
C18 C19 C20 C21 -1.7(12) . . . . ?
Cl2 C19 C20 C21 177.9(6) . . . . ?
C30 C35 C34 C33 2.1(11) . . . . ?
C36 C35 C34 C33 -178.4(7) . . . . ?
C23 C24 C25 C26 -1.6(12) . . . . ?
C1 C2 C3 C4 -2.9(12) . . . . ?
C40 C41 C42 C43 0.7(13) . . . . ?
Cl4 C41 C42 C43 179.4(6) . . . . ?
C7 C6 C5 C4 178.4(8) . . . . ?
C1 C6 C5 C4 -3.3(11) . . . . ?
C41 C42 C43 C44 -0.5(13) . . . . ?
C39 C44 C43 C42 0.6(13) . . . . ?
C35 C30 C29 C28 3.0(12) . . . . ?
C31 C30 C29 C28 -176.8(8) . . . . ?
C6 C5 C4 C3 2.2(12) . . . . ?
C2 C3 C4 C5 0.9(12) . . . . ?
C30 C29 C28 C23 -0.4(12) . . . . ?
C30 C29 C28 C27 177.3(8) . . . . ?
C36 C23 C28 C29 -5.2(10) . . . . ?
C24 C23 C28 C29 171.6(7) . . . . ?
C36 C23 C28 C27 177.0(7) . . . . ?
C24 C23 C28 C27 -6.2(10) . . . . ?
C13 C12 C11 C10 0.5(12) . . . . ?
C29 C30 C31 C32 179.9(9) . . . . ?
C35 C30 C31 C32 0.1(13) . . . . ?
C30 C31 C32 C33 -0.7(15) . . . . ?
C29 C28 C27 C26 -175.3(9) . . . . ?
C23 C28 C27 C26 2.3(13) . . . . ?
C8 C9 C10 C11 0.3(14) . . . . ?
C12 C11 C10 C9 -2.8(13) . . . . ?
C35 C34 C33 C32 -2.8(13) . . . . ?
C31 C32 C33 C34 2.1(15) . . . . ?
C28 C27 C26 C25 2.1(15) . . . . ?
C24 C25 C26 C27 -2.5(14) . . . . ?

_refine_diff_density_max         0.572
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_24Cl_NiATU
_database_code_depnum_ccdc_archive 'CCDC 2346251'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2025-06-08 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H28 Cl4 N6 Ni S2'
_chemical_formula_weight         905.35

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   13.4028(16)
_cell_length_b                   25.516(3)
_cell_length_c                   11.7627(14)
_cell_angle_alpha                90
_cell_angle_beta                 91.750(4)
_cell_angle_gamma                90
_cell_volume                     4020.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9631
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      20.68

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    0.894
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            96909
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.717
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7108
_reflns_number_gt                4834
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+1.3798P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7108
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.0948
_refine_ls_wR_factor_gt          0.0862
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.52867(3) 0.35578(2) 0.71918(3) 0.03114(12) Uani 1 1 d . . . . .
S2 S 0.62473(6) 0.30967(3) 0.82977(6) 0.0386(2) Uani 1 1 d . . . . .
S1 S 0.46459(6) 0.39361(3) 0.86365(7) 0.0461(2) Uani 1 1 d . . . . .
Cl1 Cl 0.18538(7) 0.49634(4) 1.02011(8) 0.0707(3) Uani 1 1 d . . . . .
Cl3 Cl 0.97041(7) 0.23439(5) 0.84501(9) 0.0824(4) Uani 1 1 d . . . . .
Cl4 Cl 1.03641(9) 0.12645(5) 0.46249(9) 0.0920(4) Uani 1 1 d . . . . .
Cl2 Cl -0.08109(8) 0.54715(5) 0.68903(11) 0.1042(4) Uani 1 1 d . . . . .
N4 N 0.56138(17) 0.30732(9) 0.60174(19) 0.0307(6) Uani 1 1 d . . . . .
N1 N 0.46335(17) 0.40917(8) 0.63189(19) 0.0302(6) Uani 1 1 d . . . . .
N5 N 0.65115(17) 0.27826(9) 0.6140(2) 0.0383(6) Uani 1 1 d . . . . .
N2 N 0.37219(18) 0.42900(9) 0.6726(2) 0.0356(6) Uani 1 1 d . . . . .
N3 N 0.28898(19) 0.43951(10) 0.8412(2) 0.0457(7) Uani 1 1 d . . . . .
H3 H 0.292526 0.433944 0.913312 0.055 Uiso 1 1 calc R U . . .
N6 N 0.76716(18) 0.24964(10) 0.7495(2) 0.0479(7) Uani 1 1 d . . . . .
H6 H 0.784467 0.250568 0.820501 0.057 Uiso 1 1 calc R U . . .
C23 C 0.3965(2) 0.32135(11) 0.3577(2) 0.0324(7) Uani 1 1 d . . . . .
C15 C 0.4902(2) 0.43414(11) 0.5420(2) 0.0352(7) Uani 1 1 d . . . . .
H15 H 0.447006 0.460026 0.514527 0.042 Uiso 1 1 calc R U . . .
C37 C 0.5101(2) 0.29332(11) 0.5125(2) 0.0350(7) Uani 1 1 d . . . . .
H37 H 0.540205 0.268885 0.465900 0.042 Uiso 1 1 calc R U . . .
C36 C 0.4105(2) 0.31097(10) 0.4750(2) 0.0313(7) Uani 1 1 d . . . . .
C35 C 0.3294(2) 0.31267(11) 0.5492(3) 0.0354(7) Uani 1 1 d . . . . .
C14 C 0.5810(2) 0.42601(11) 0.4794(2) 0.0339(7) Uani 1 1 d . . . . .
C16 C 0.3691(2) 0.42233(11) 0.7813(3) 0.0366(7) Uani 1 1 d . . . . .
C38 C 0.6829(2) 0.27778(11) 0.7185(3) 0.0369(8) Uani 1 1 d . . . . .
C17 C 0.2028(2) 0.46470(12) 0.8009(3) 0.0418(8) Uani 1 1 d . . . . .
C39 C 0.8281(2) 0.21977(12) 0.6800(3) 0.0421(8) Uani 1 1 d . . . . .
C34 C 0.3349(2) 0.29691(11) 0.6652(3) 0.0417(8) Uani 1 1 d . . . . .
H34 H 0.395373 0.284643 0.695650 0.050 Uiso 1 1 calc R U . . .
C24 C 0.4738(2) 0.31729(11) 0.2778(3) 0.0408(8) Uani 1 1 d . . . . .
H24 H 0.538009 0.308578 0.303446 0.049 Uiso 1 1 calc R U . . .
C28 C 0.2997(2) 0.33703(12) 0.3154(3) 0.0414(8) Uani 1 1 d . . . . .
C2 C 0.6938(2) 0.42174(13) 0.6518(3) 0.0486(9) Uani 1 1 d . . . . .
H2 H 0.643030 0.433598 0.697329 0.058 Uiso 1 1 calc R U . . .
C1 C 0.6745(2) 0.41552(12) 0.5335(3) 0.0402(8) Uani 1 1 d . . . . .
C13 C 0.5743(3) 0.43145(11) 0.3593(3) 0.0444(8) Uani 1 1 d . . . . .
C30 C 0.2338(2) 0.32890(12) 0.5050(3) 0.0430(8) Uani 1 1 d . . . . .
C8 C 0.6594(3) 0.41933(13) 0.2942(3) 0.0531(10) Uani 1 1 d . . . . .
C18 C 0.1462(2) 0.49280(12) 0.8783(3) 0.0485(9) Uani 1 1 d . . . . .
C29 C 0.2223(2) 0.34095(12) 0.3903(3) 0.0492(9) Uani 1 1 d . . . . .
H29 H 0.160157 0.352108 0.362634 0.059 Uiso 1 1 calc R U . . .
C44 C 0.7950(2) 0.19787(13) 0.5780(3) 0.0512(9) Uani 1 1 d . . . . .
H44 H 0.729276 0.203002 0.552925 0.061 Uiso 1 1 calc R U . . .
C25 C 0.4562(3) 0.32582(12) 0.1651(3) 0.0486(9) Uani 1 1 d . . . . .
H25 H 0.507667 0.321811 0.114575 0.058 Uiso 1 1 calc R U . . .
C40 C 0.9268(2) 0.21039(13) 0.7149(3) 0.0509(9) Uani 1 1 d . . . . .
C27 C 0.2861(3) 0.34686(13) 0.1966(3) 0.0572(10) Uani 1 1 d . . . . .
H27 H 0.223876 0.357857 0.168758 0.069 Uiso 1 1 calc R U . . .
C33 C 0.2546(3) 0.29921(13) 0.7329(3) 0.0542(9) Uani 1 1 d . . . . .
H33 H 0.260880 0.288635 0.808464 0.065 Uiso 1 1 calc R U . . .
C6 C 0.7574(3) 0.40119(13) 0.4661(3) 0.0549(10) Uani 1 1 d . . . . .
C22 C 0.1684(2) 0.46336(13) 0.6886(3) 0.0535(9) Uani 1 1 d . . . . .
H22 H 0.204672 0.445103 0.635295 0.064 Uiso 1 1 calc R U . . .
C12 C 0.4868(3) 0.44959(12) 0.2998(3) 0.0540(10) Uani 1 1 d . . . . .
H12 H 0.429270 0.456270 0.339609 0.065 Uiso 1 1 calc R U . . .
C31 C 0.1523(3) 0.33122(15) 0.5794(4) 0.0620(10) Uani 1 1 d . . . . .
H31 H 0.090432 0.342552 0.551119 0.074 Uiso 1 1 calc R U . . .
C42 C 0.9562(3) 0.16141(14) 0.5483(3) 0.0584(10) Uani 1 1 d . . . . .
C21 C 0.0820(3) 0.48845(15) 0.6545(3) 0.0648(11) Uani 1 1 d . . . . .
H21 H 0.060054 0.487274 0.578793 0.078 Uiso 1 1 calc R U . . .
C41 C 0.9900(3) 0.18193(15) 0.6491(3) 0.0634(11) Uani 1 1 d . . . . .
H41 H 1.055869 0.176667 0.673418 0.076 Uiso 1 1 calc R U . . .
C26 C 0.3602(3) 0.34074(14) 0.1238(3) 0.0591(10) Uani 1 1 d . . . . .
H26 H 0.348507 0.346301 0.046429 0.071 Uiso 1 1 calc R U . . .
C19 C 0.0595(3) 0.51759(13) 0.8444(4) 0.0604(10) Uani 1 1 d . . . . .
H19 H 0.022295 0.535829 0.896879 0.072 Uiso 1 1 calc R U . . .
C43 C 0.8583(3) 0.16855(14) 0.5129(3) 0.0597(10) Uani 1 1 d . . . . .
H43 H 0.834751 0.153590 0.445188 0.072 Uiso 1 1 calc R U . . .
C7 C 0.7457(3) 0.40226(14) 0.3488(4) 0.0662(11) Uani 1 1 d . . . . .
H7 H 0.798272 0.390998 0.305119 0.079 Uiso 1 1 calc R U . . .
C3 C 0.7852(3) 0.41077(15) 0.7005(4) 0.0695(12) Uani 1 1 d . . . . .
H3A H 0.795735 0.415175 0.778465 0.083 Uiso 1 1 calc R U . . .
C32 C 0.1620(3) 0.31753(15) 0.6893(4) 0.0669(11) Uani 1 1 d . . . . .
H32 H 0.107797 0.320126 0.736474 0.080 Uiso 1 1 calc R U . . .
C20 C 0.0281(3) 0.51530(15) 0.7331(4) 0.0647(11) Uani 1 1 d . . . . .
C9 C 0.6533(4) 0.42638(16) 0.1740(4) 0.0796(14) Uani 1 1 d . . . . .
H9 H 0.707580 0.417352 0.130670 0.095 Uiso 1 1 calc R U . . .
C11 C 0.4864(4) 0.45727(15) 0.1848(3) 0.0731(13) Uani 1 1 d . . . . .
H11 H 0.429246 0.470299 0.147888 0.088 Uiso 1 1 calc R U . . .
C10 C 0.5704(5) 0.44588(18) 0.1218(4) 0.0881(17) Uani 1 1 d . . . . .
H10 H 0.569107 0.451758 0.043789 0.106 Uiso 1 1 calc R U . . .
C4 C 0.8632(3) 0.39288(17) 0.6338(5) 0.0873(14) Uani 1 1 d . . . . .
H4 H 0.924478 0.384263 0.668109 0.105 Uiso 1 1 calc R U . . .
C5 C 0.8498(3) 0.38814(18) 0.5207(5) 0.0835(13) Uani 1 1 d . . . . .
H5 H 0.902015 0.376087 0.477468 0.100 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 N1 1.903(2) . ?
Ni1 N4 1.915(2) . ?
Ni1 S2 2.1521(8) . ?
Ni1 S1 2.1556(9) . ?
S2 C38 1.745(3) . ?
S1 C16 1.743(3) . ?
Cl1 C18 1.735(4) . ?
Cl3 C40 1.733(3) . ?
Cl4 C42 1.742(4) . ?
Cl2 C20 1.739(4) . ?
N4 C37 1.287(3) . ?
N4 N5 1.417(3) . ?
N1 C15 1.295(3) . ?
N1 N2 1.419(3) . ?
N5 C38 1.288(3) . ?
N2 C16 1.291(3) . ?
N3 C16 1.374(4) . ?
N3 C17 1.392(4) . ?
N3 H3 0.8600 . ?
N6 C38 1.378(3) . ?
N6 C39 1.399(4) . ?
N6 H6 0.8600 . ?
C23 C36 1.412(4) . ?
C23 C24 1.424(4) . ?
C23 C28 1.432(4) . ?
C15 C14 1.456(4) . ?
C15 H15 0.9300 . ?
C37 C36 1.464(4) . ?
C37 H37 0.9300 . ?
C36 C35 1.415(4) . ?
C35 C34 1.422(4) . ?
C35 C30 1.429(4) . ?
C14 C1 1.414(4) . ?
C14 C13 1.420(4) . ?
C17 C22 1.385(4) . ?
C17 C18 1.400(4) . ?
C39 C44 1.384(4) . ?
C39 C40 1.394(4) . ?
C34 C33 1.360(4) . ?
C34 H34 0.9300 . ?
C24 C25 1.357(4) . ?
C24 H24 0.9300 . ?
C28 C29 1.384(4) . ?
C28 C27 1.426(4) . ?
C2 C3 1.365(4) . ?
C2 C1 1.416(4) . ?
C2 H2 0.9300 . ?
C1 C6 1.431(4) . ?
C13 C12 1.425(4) . ?
C13 C8 1.427(5) . ?
C30 C29 1.388(4) . ?
C30 C31 1.423(4) . ?
C8 C7 1.377(5) . ?
C8 C9 1.425(5) . ?
C18 C19 1.373(5) . ?
C29 H29 0.9300 . ?
C44 C43 1.380(4) . ?
C44 H44 0.9300 . ?
C25 C26 1.413(5) . ?
C25 H25 0.9300 . ?
C40 C41 1.373(4) . ?
C27 C26 1.340(5) . ?
C27 H27 0.9300 . ?
C33 C32 1.409(5) . ?
C33 H33 0.9300 . ?
C6 C7 1.384(5) . ?
C6 C5 1.418(5) . ?
C22 C21 1.373(4) . ?
C22 H22 0.9300 . ?
C12 C11 1.366(5) . ?
C12 H12 0.9300 . ?
C31 C32 1.341(5) . ?
C31 H31 0.9300 . ?
C42 C41 1.361(5) . ?
C42 C43 1.377(5) . ?
C21 C20 1.373(5) . ?
C21 H21 0.9300 . ?
C41 H41 0.9300 . ?
C26 H26 0.9300 . ?
C19 C20 1.363(5) . ?
C19 H19 0.9300 . ?
C43 H43 0.9300 . ?
C7 H7 0.9300 . ?
C3 C4 1.403(6) . ?
C3 H3A 0.9300 . ?
C32 H32 0.9300 . ?
C9 C10 1.348(6) . ?
C9 H9 0.9300 . ?
C11 C10 1.397(6) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
C4 C5 1.343(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?

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
N1 Ni1 N4 100.65(9) . . ?
N1 Ni1 S2 166.99(7) . . ?
N4 Ni1 S2 86.39(7) . . ?
N1 Ni1 S1 85.24(7) . . ?
N4 Ni1 S1 164.46(7) . . ?
S2 Ni1 S1 90.78(3) . . ?
C38 S2 Ni1 94.25(10) . . ?
C16 S1 Ni1 93.08(11) . . ?
C37 N4 N5 111.6(2) . . ?
C37 N4 Ni1 129.7(2) . . ?
N5 N4 Ni1 118.48(17) . . ?
C15 N1 N2 111.4(2) . . ?
C15 N1 Ni1 131.1(2) . . ?
N2 N1 Ni1 117.36(17) . . ?
C38 N5 N4 110.9(2) . . ?
C16 N2 N1 110.0(2) . . ?
C16 N3 C17 128.7(3) . . ?
C16 N3 H3 115.6 . . ?
C17 N3 H3 115.6 . . ?
C38 N6 C39 128.1(3) . . ?
C38 N6 H6 116.0 . . ?
C39 N6 H6 116.0 . . ?
C36 C23 C24 123.6(3) . . ?
C36 C23 C28 118.9(3) . . ?
C24 C23 C28 117.4(3) . . ?
N1 C15 C14 126.9(3) . . ?
N1 C15 H15 116.5 . . ?
C14 C15 H15 116.5 . . ?
N4 C37 C36 128.2(3) . . ?
N4 C37 H37 115.9 . . ?
C36 C37 H37 115.9 . . ?
C23 C36 C35 121.0(3) . . ?
C23 C36 C37 116.4(3) . . ?
C35 C36 C37 122.3(3) . . ?
C36 C35 C34 124.4(3) . . ?
C36 C35 C30 118.8(3) . . ?
C34 C35 C30 116.8(3) . . ?
C1 C14 C13 119.7(3) . . ?
C1 C14 C15 122.8(3) . . ?
C13 C14 C15 117.5(3) . . ?
N2 C16 N3 121.0(3) . . ?
N2 C16 S1 124.1(2) . . ?
N3 C16 S1 114.9(2) . . ?
N5 C38 N6 120.1(3) . . ?
N5 C38 S2 124.7(2) . . ?
N6 C38 S2 115.2(2) . . ?
C22 C17 N3 124.2(3) . . ?
C22 C17 C18 117.5(3) . . ?
N3 C17 C18 118.3(3) . . ?
C44 C39 C40 117.5(3) . . ?
C44 C39 N6 123.4(3) . . ?
C40 C39 N6 119.1(3) . . ?
C33 C34 C35 122.1(3) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C25 C24 C23 121.7(3) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C29 C28 C27 122.4(3) . . ?
C29 C28 C23 119.2(3) . . ?
C27 C28 C23 118.5(3) . . ?
C3 C2 C1 121.6(3) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C14 C1 C2 123.6(3) . . ?
C14 C1 C6 119.4(3) . . ?
C2 C1 C6 116.8(3) . . ?
C14 C13 C12 123.2(3) . . ?
C14 C13 C8 119.0(3) . . ?
C12 C13 C8 117.8(3) . . ?
C29 C30 C31 121.6(3) . . ?
C29 C30 C35 119.3(3) . . ?
C31 C30 C35 119.0(3) . . ?
C7 C8 C9 121.6(4) . . ?
C7 C8 C13 119.5(3) . . ?
C9 C8 C13 118.9(4) . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 Cl1 119.0(3) . . ?
C17 C18 Cl1 119.9(3) . . ?
C28 C29 C30 122.6(3) . . ?
C28 C29 H29 118.7 . . ?
C30 C29 H29 118.7 . . ?
C43 C44 C39 120.9(3) . . ?
C43 C44 H44 119.5 . . ?
C39 C44 H44 119.5 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C41 C40 C39 121.4(3) . . ?
C41 C40 Cl3 119.2(3) . . ?
C39 C40 Cl3 119.4(3) . . ?
C26 C27 C28 122.1(3) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C7 C6 C5 121.8(4) . . ?
C7 C6 C1 118.8(4) . . ?
C5 C6 C1 119.4(4) . . ?
C21 C22 C17 121.3(3) . . ?
C21 C22 H22 119.3 . . ?
C17 C22 H22 119.3 . . ?
C11 C12 C13 120.8(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C32 C31 C30 121.9(3) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C41 C42 C43 120.0(3) . . ?
C41 C42 Cl4 120.5(3) . . ?
C43 C42 Cl4 119.5(3) . . ?
C22 C21 C20 119.5(4) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C42 C41 C40 120.1(3) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C20 C19 C18 119.5(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C42 C43 C44 120.0(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C8 C7 C6 122.6(3) . . ?
C8 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C31 C32 C33 119.7(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C19 C20 C21 121.0(3) . . ?
C19 C20 Cl2 119.9(3) . . ?
C21 C20 Cl2 119.1(3) . . ?
C10 C9 C8 121.3(4) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C12 C11 C10 121.1(4) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C9 C10 C11 120.1(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.1(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?

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
C37 N4 N5 C38 -156.5(3) . . . . ?
Ni1 N4 N5 C38 19.1(3) . . . . ?
C15 N1 N2 C16 -151.2(2) . . . . ?
Ni1 N1 N2 C16 24.9(3) . . . . ?
N2 N1 C15 C14 177.6(3) . . . . ?
Ni1 N1 C15 C14 2.3(4) . . . . ?
N5 N4 C37 C36 175.0(3) . . . . ?
Ni1 N4 C37 C36 0.1(5) . . . . ?
C24 C23 C36 C35 -176.2(3) . . . . ?
C28 C23 C36 C35 4.0(4) . . . . ?
C24 C23 C36 C37 -2.3(4) . . . . ?
C28 C23 C36 C37 177.9(3) . . . . ?
N4 C37 C36 C23 137.8(3) . . . . ?
N4 C37 C36 C35 -48.3(4) . . . . ?
C23 C36 C35 C34 172.4(3) . . . . ?
C37 C36 C35 C34 -1.2(4) . . . . ?
C23 C36 C35 C30 -4.6(4) . . . . ?
C37 C36 C35 C30 -178.1(3) . . . . ?
N1 C15 C14 C1 -39.2(4) . . . . ?
N1 C15 C14 C13 143.8(3) . . . . ?
N1 N2 C16 N3 178.5(2) . . . . ?
N1 N2 C16 S1 0.6(3) . . . . ?
C17 N3 C16 N2 0.6(5) . . . . ?
C17 N3 C16 S1 178.7(2) . . . . ?
Ni1 S1 C16 N2 -20.1(3) . . . . ?
Ni1 S1 C16 N3 161.9(2) . . . . ?
N4 N5 C38 N6 177.2(2) . . . . ?
N4 N5 C38 S2 -1.2(4) . . . . ?
C39 N6 C38 N5 0.5(5) . . . . ?
C39 N6 C38 S2 179.1(3) . . . . ?
Ni1 S2 C38 N5 -13.3(3) . . . . ?
Ni1 S2 C38 N6 168.3(2) . . . . ?
C16 N3 C17 C22 20.3(5) . . . . ?
C16 N3 C17 C18 -160.5(3) . . . . ?
C38 N6 C39 C44 -24.8(5) . . . . ?
C38 N6 C39 C40 156.4(3) . . . . ?
C36 C35 C34 C33 -179.9(3) . . . . ?
C30 C35 C34 C33 -2.8(4) . . . . ?
C36 C23 C24 C25 177.6(3) . . . . ?
C28 C23 C24 C25 -2.6(4) . . . . ?
C36 C23 C28 C29 -0.8(4) . . . . ?
C24 C23 C28 C29 179.4(3) . . . . ?
C36 C23 C28 C27 -179.3(3) . . . . ?
C24 C23 C28 C27 0.9(4) . . . . ?
C13 C14 C1 C2 164.3(3) . . . . ?
C15 C14 C1 C2 -12.6(5) . . . . ?
C13 C14 C1 C6 -11.2(4) . . . . ?
C15 C14 C1 C6 171.8(3) . . . . ?
C3 C2 C1 C14 179.5(3) . . . . ?
C3 C2 C1 C6 -4.8(5) . . . . ?
C1 C14 C13 C12 -170.4(3) . . . . ?
C15 C14 C13 C12 6.7(4) . . . . ?
C1 C14 C13 C8 8.3(4) . . . . ?
C15 C14 C13 C8 -174.6(3) . . . . ?
C36 C35 C30 C29 2.0(4) . . . . ?
C34 C35 C30 C29 -175.2(3) . . . . ?
C36 C35 C30 C31 -179.3(3) . . . . ?
C34 C35 C30 C31 3.5(4) . . . . ?
C14 C13 C8 C7 0.5(5) . . . . ?
C12 C13 C8 C7 179.3(3) . . . . ?
C14 C13 C8 C9 -178.1(3) . . . . ?
C12 C13 C8 C9 0.7(4) . . . . ?
C22 C17 C18 C19 0.7(5) . . . . ?
N3 C17 C18 C19 -178.6(3) . . . . ?
C22 C17 C18 Cl1 -179.7(2) . . . . ?
N3 C17 C18 Cl1 1.0(4) . . . . ?
C27 C28 C29 C30 176.7(3) . . . . ?
C23 C28 C29 C30 -1.8(5) . . . . ?
C31 C30 C29 C28 -177.4(3) . . . . ?
C35 C30 C29 C28 1.2(5) . . . . ?
C40 C39 C44 C43 -0.9(5) . . . . ?
N6 C39 C44 C43 -179.7(3) . . . . ?
C23 C24 C25 C26 2.0(5) . . . . ?
C44 C39 C40 C41 2.0(5) . . . . ?
N6 C39 C40 C41 -179.1(3) . . . . ?
C44 C39 C40 Cl3 -177.1(3) . . . . ?
N6 C39 C40 Cl3 1.7(4) . . . . ?
C29 C28 C27 C26 -177.0(3) . . . . ?
C23 C28 C27 C26 1.5(5) . . . . ?
C35 C34 C33 C32 0.1(5) . . . . ?
C14 C1 C6 C7 5.3(5) . . . . ?
C2 C1 C6 C7 -170.5(3) . . . . ?
C14 C1 C6 C5 -176.9(3) . . . . ?
C2 C1 C6 C5 7.3(5) . . . . ?
N3 C17 C22 C21 179.0(3) . . . . ?
C18 C17 C22 C21 -0.2(5) . . . . ?
C14 C13 C12 C11 175.8(3) . . . . ?
C8 C13 C12 C11 -2.9(5) . . . . ?
C29 C30 C31 C32 177.2(4) . . . . ?
C35 C30 C31 C32 -1.5(5) . . . . ?
C17 C22 C21 C20 -0.2(6) . . . . ?
C43 C42 C41 C40 -0.9(6) . . . . ?
Cl4 C42 C41 C40 178.6(3) . . . . ?
C39 C40 C41 C42 -1.1(6) . . . . ?
Cl3 C40 C41 C42 178.0(3) . . . . ?
C28 C27 C26 C25 -2.2(5) . . . . ?
C24 C25 C26 C27 0.4(5) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
Cl1 C18 C19 C20 179.7(3) . . . . ?
C41 C42 C43 C44 2.0(6) . . . . ?
Cl4 C42 C43 C44 -177.5(3) . . . . ?
C39 C44 C43 C42 -1.0(5) . . . . ?
C9 C8 C7 C6 171.9(3) . . . . ?
C13 C8 C7 C6 -6.6(5) . . . . ?
C5 C6 C7 C8 -174.0(4) . . . . ?
C1 C6 C7 C8 3.7(5) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C30 C31 C32 C33 -1.4(6) . . . . ?
C34 C33 C32 C31 2.1(5) . . . . ?
C18 C19 C20 C21 0.1(6) . . . . ?
C18 C19 C20 Cl2 -179.4(3) . . . . ?
C22 C21 C20 C19 0.3(6) . . . . ?
C22 C21 C20 Cl2 179.8(3) . . . . ?
C7 C8 C9 C10 -176.2(4) . . . . ?
C13 C8 C9 C10 2.3(5) . . . . ?
C13 C12 C11 C10 2.2(5) . . . . ?
C8 C9 C10 C11 -3.1(6) . . . . ?
C12 C11 C10 C9 0.8(6) . . . . ?
C2 C3 C4 C5 2.3(7) . . . . ?
C3 C4 C5 C6 0.3(7) . . . . ?
C7 C6 C5 C4 172.5(4) . . . . ?
C1 C6 C5 C4 -5.2(6) . . . . ?

_refine_diff_density_max         0.258
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.056

