# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_3tBu
_audit_block_doi                 10.5517/ccdc.csd.cc2j6h5f
_database_code_depnum_ccdc_archive 'CCDC 2329934'
loop_
_audit_author_name
_audit_author_address
'Kuntal Pal'
;University of Calcutta
India
;
_audit_update_record             
;
2024-01-31 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
_audit_creation_date             2024-01-31
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H26 N Ni O S2, C8 H20 N'
_chemical_formula_sum            'C29 H46 N2 Ni O S2'
_chemical_formula_weight         561.51
_chemical_absolute_configuration ?
_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      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c'
_space_group_name_Hall           'R 3 -2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   29.6327(3)
_cell_length_b                   29.6327(3)
_cell_length_c                   18.1052(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13768.2(3)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    25819
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      68.0600
_cell_measurement_theta_min      2.9750
_shelx_estimated_absorpt_T_max   0.766
_shelx_estimated_absorpt_T_min   0.591
_exptl_absorpt_coefficient_mu    2.352
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5436
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38478
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.151
_diffrn_reflns_theta_min         2.983
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5349
_reflns_number_total             5518
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.37(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5518
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.044
_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)+(0.0834P)²+6.4606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1106
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.63022
 0.36978
2. Restrained distances
 C18-C21A \\sim C18-C21
 with sigma of 0.02
 C18-C20A \\sim C18-C20
 with sigma of 0.02
 C18-C19A \\sim C18-C19
 with sigma of 0.02
3. Others
 Sof(C19)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C20)=Sof(H20D)=Sof(H20E)=Sof(H20F)=
 Sof(C21)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(1)
 Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20A)=Sof(H20A)=Sof(H20B)=
 Sof(H20C)=Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C24(H24A,H24B), C26(H26A,H26B), C28(H28A,H28B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C11(H11)
4.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19A(H19A,H19B,
 H19C), C20A(H20A,H20B,H20C), C21A(H21A,H21B,H21C), C19(H19D,H19E,H19F),
 C20(H20D,H20E,H20F), C21(H21D,H21E,H21F), C23(H23A,H23B,H23C), C25(H25A,H25B,
 H25C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.69149(2) 0.75242(2) 0.41198(3) 0.03127(19) Uani 1 1 d . . . . .
S1 S 0.61123(4) 0.69071(4) 0.40829(6) 0.0395(2) Uani 1 1 d . . . . .
S2 S 0.67149(5) 0.79232(4) 0.32612(6) 0.0412(3) Uani 1 1 d . . . . .
H2 H 0.706(2) 0.822(2) 0.316(3) 0.048(14) Uiso 1 1 d . . . . .
O1 O 0.75940(11) 0.80835(10) 0.41019(16) 0.0359(6) Uani 1 1 d . . . . .
N1 N 0.70403(12) 0.71685(12) 0.48883(18) 0.0315(6) Uani 1 1 d . . . . .
C1 C 0.61582(15) 0.64829(17) 0.4709(2) 0.0370(8) Uani 1 1 d . . . . .
C2 C 0.57496(16) 0.59760(17) 0.4843(3) 0.0411(9) Uani 1 1 d . . . . .
H2A H 0.542489 0.586447 0.463093 0.049 Uiso 1 1 calc R U . . .
C3 C 0.58240(17) 0.56428(16) 0.5285(2) 0.0430(10) Uani 1 1 d . . . . .
H3 H 0.555341 0.530269 0.535081 0.052 Uiso 1 1 calc R U . . .
C4 C 0.62964(18) 0.58059(16) 0.5633(3) 0.0437(10) Uani 1 1 d . . . . .
H4 H 0.634230 0.557741 0.593378 0.052 Uiso 1 1 calc R U . . .
C5 C 0.67029(15) 0.63149(16) 0.5532(2) 0.0382(8) Uani 1 1 d . . . . .
H5 H 0.701879 0.642957 0.577327 0.046 Uiso 1 1 calc R U . . .
C6 C 0.66348(14) 0.66536(14) 0.5065(2) 0.0328(8) Uani 1 1 d . . . . .
C7 C 0.74681(14) 0.73776(15) 0.5283(2) 0.0320(7) Uani 1 1 d . . . . .
H7 H 0.747076 0.718912 0.569186 0.038 Uiso 1 1 calc R U . . .
C8 C 0.79311(14) 0.78648(15) 0.5151(2) 0.0322(7) Uani 1 1 d . . . . .
C9 C 0.83446(15) 0.80023(15) 0.5644(2) 0.0344(8) Uani 1 1 d . . . . .
H9 H 0.830050 0.777971 0.603420 0.041 Uiso 1 1 calc R U . . .
C10 C 0.88146(15) 0.84575(15) 0.5568(2) 0.0371(8) Uani 1 1 d . . . . .
C11 C 0.88575(15) 0.87809(15) 0.4964(2) 0.0375(8) Uani 1 1 d . . . . .
H11 H 0.917338 0.908788 0.490117 0.045 Uiso 1 1 calc R U . . .
C12 C 0.84677(15) 0.86754(15) 0.4464(2) 0.0351(8) Uani 1 1 d . . . . .
C13 C 0.79778(14) 0.81960(15) 0.4556(2) 0.0321(7) Uani 1 1 d . . . . .
C14 C 0.85402(16) 0.90474(16) 0.3826(2) 0.0408(9) Uani 1 1 d . . . . .
C15 C 0.90939(18) 0.95190(19) 0.3801(3) 0.0532(12) Uani 1 1 d . . . . .
H15A H 0.917581 0.969496 0.426909 0.080 Uiso 1 1 calc R U . . .
H15B H 0.911455 0.975391 0.342015 0.080 Uiso 1 1 calc R U . . .
H15C H 0.933770 0.940337 0.369874 0.080 Uiso 1 1 calc R U . . .
C16 C 0.81588(18) 0.92551(17) 0.3932(3) 0.0449(10) Uani 1 1 d . . . . .
H16A H 0.780867 0.896720 0.396027 0.067 Uiso 1 1 calc R U . . .
H16B H 0.818825 0.947299 0.352122 0.067 Uiso 1 1 calc R U . . .
H16C H 0.824248 0.945401 0.438036 0.067 Uiso 1 1 calc R U . . .
C17 C 0.84339(19) 0.8762(2) 0.3084(3) 0.0484(11) Uani 1 1 d . . . . .
H17A H 0.866531 0.862554 0.302706 0.073 Uiso 1 1 calc R U . . .
H17B H 0.849028 0.900101 0.268948 0.073 Uiso 1 1 calc R U . . .
H17C H 0.807974 0.848101 0.307128 0.073 Uiso 1 1 calc R U . . .
C18 C 0.92527(18) 0.86019(17) 0.6127(3) 0.0474(10) Uani 1 1 d D . . . .
C19A C 0.9737(4) 0.9115(3) 0.5984(6) 0.064(3) Uani 0.577(12) 1 d D . P A 1
H19A H 0.989803 0.909355 0.553562 0.096 Uiso 0.577(12) 1 calc R U P A 1
H19B H 0.997537 0.919643 0.638806 0.096 Uiso 0.577(12) 1 calc R U P A 1
H19C H 0.964717 0.938338 0.593729 0.096 Uiso 0.577(12) 1 calc R U P A 1
C20A C 0.9044(4) 0.8680(4) 0.6917(5) 0.058(3) Uani 0.577(12) 1 d D . P A 1
H20A H 0.894249 0.894032 0.687065 0.086 Uiso 0.577(12) 1 calc R U P A 1
H20B H 0.931597 0.879046 0.727803 0.086 Uiso 0.577(12) 1 calc R U P A 1
H20C H 0.874895 0.835675 0.706984 0.086 Uiso 0.577(12) 1 calc R U P A 1
C21A C 0.9364(4) 0.8169(3) 0.6228(7) 0.053(3) Uani 0.577(12) 1 d D . P A 1
H21A H 0.904958 0.785747 0.636429 0.080 Uiso 0.577(12) 1 calc R U P A 1
H21B H 0.961936 0.825906 0.661129 0.080 Uiso 0.577(12) 1 calc R U P A 1
H21C H 0.949578 0.811137 0.577506 0.080 Uiso 0.577(12) 1 calc R U P A 1
C19 C 0.9756(5) 0.8690(7) 0.5649(9) 0.077(5) Uani 0.423(12) 1 d D . P A 2
H19D H 0.966234 0.838717 0.535198 0.116 Uiso 0.423(12) 1 calc R U P A 2
H19E H 1.003343 0.874573 0.597878 0.116 Uiso 0.423(12) 1 calc R U P A 2
H19F H 0.987014 0.898845 0.533509 0.116 Uiso 0.423(12) 1 calc R U P A 2
C20 C 0.9406(6) 0.9117(6) 0.6465(9) 0.074(5) Uani 0.423(12) 1 d D . P A 2
H20D H 0.956718 0.938526 0.609765 0.111 Uiso 0.423(12) 1 calc R U P A 2
H20E H 0.964792 0.918510 0.686032 0.111 Uiso 0.423(12) 1 calc R U P A 2
H20F H 0.910213 0.911423 0.665555 0.111 Uiso 0.423(12) 1 calc R U P A 2
C21 C 0.9154(6) 0.8169(6) 0.6648(10) 0.076(6) Uani 0.423(12) 1 d D . P A 2
H21D H 0.886161 0.809262 0.695745 0.114 Uiso 0.423(12) 1 calc R U P A 2
H21E H 0.945710 0.827249 0.695016 0.114 Uiso 0.423(12) 1 calc R U P A 2
H21F H 0.908181 0.786344 0.637097 0.114 Uiso 0.423(12) 1 calc R U P A 2
N2 N 0.83067(13) 0.66354(13) 0.4227(2) 0.0362(7) Uani 1 1 d . . . . .
C22 C 0.77783(18) 0.65763(19) 0.4408(3) 0.0454(10) Uani 1 1 d . . . . .
H22A H 0.767633 0.642662 0.489750 0.054 Uiso 1 1 calc R U . . .
H22B H 0.781499 0.692031 0.442243 0.054 Uiso 1 1 calc R U . . .
C23 C 0.73438(19) 0.6242(2) 0.3872(3) 0.0519(11) Uani 1 1 d . . . . .
H23A H 0.745389 0.636299 0.337661 0.078 Uiso 1 1 calc R U . . .
H23B H 0.703963 0.626418 0.398778 0.078 Uiso 1 1 calc R U . . .
H23C H 0.726316 0.588581 0.391151 0.078 Uiso 1 1 calc R U . . .
C24 C 0.82616(18) 0.61097(17) 0.4095(3) 0.0450(10) Uani 1 1 d . . . . .
H24A H 0.860656 0.616338 0.399461 0.054 Uiso 1 1 calc R U . . .
H24B H 0.805116 0.595593 0.365734 0.054 Uiso 1 1 calc R U . . .
C25 C 0.8024(2) 0.5722(2) 0.4732(3) 0.0568(12) Uani 1 1 d . . . . .
H25A H 0.799035 0.539473 0.458987 0.085 Uiso 1 1 calc R U . . .
H25B H 0.768623 0.567341 0.484849 0.085 Uiso 1 1 calc R U . . .
H25C H 0.824557 0.585515 0.515745 0.085 Uiso 1 1 calc R U . . .
C26 C 0.86604(17) 0.69121(18) 0.4879(3) 0.0420(9) Uani 1 1 d . . . . .
H26A H 0.851228 0.670012 0.531709 0.050 Uiso 1 1 calc R U . . .
H26B H 0.866746 0.723928 0.495873 0.050 Uiso 1 1 calc R U . . .
C27 C 0.92177(17) 0.7024(2) 0.4788(3) 0.0479(10) Uani 1 1 d . . . . .
H27A H 0.936558 0.722531 0.434826 0.072 Uiso 1 1 calc R U . . .
H27B H 0.921844 0.670122 0.475142 0.072 Uiso 1 1 calc R U . . .
H27C H 0.942050 0.721608 0.520853 0.072 Uiso 1 1 calc R U . . .
C28 C 0.8524(2) 0.69491(19) 0.3526(3) 0.0461(10) Uani 1 1 d . . . . .
H28A H 0.883715 0.694136 0.339206 0.055 Uiso 1 1 calc R U . . .
H28B H 0.827243 0.677777 0.313317 0.055 Uiso 1 1 calc R U . . .
C29 C 0.8656(2) 0.7510(2) 0.3559(3) 0.0592(12) Uani 1 1 d . . . . .
H29A H 0.877947 0.766997 0.308468 0.089 Uiso 1 1 calc R U . . .
H29B H 0.892127 0.769196 0.392308 0.089 Uiso 1 1 calc R U . . .
H29C H 0.834959 0.752566 0.368890 0.089 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 2.1578(12) . ?
Ni1 S2 2.2061(12) . ?
Ni1 O1 1.861(3) . ?
Ni1 N1 1.891(3) . ?
S1 C1 1.748(4) . ?
S2 H2 0.98(6) . ?
O1 C13 1.304(5) . ?
N1 C6 1.429(5) . ?
N1 C7 1.310(5) . ?
C1 C2 1.401(6) . ?
C1 C6 1.397(6) . ?
C2 H2A 0.9300 . ?
C2 C3 1.371(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.394(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.402(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.429(5) . ?
C8 C9 1.401(6) . ?
C8 C13 1.418(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(6) . ?
C10 C11 1.417(6) . ?
C10 C18 1.529(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(6) . ?
C12 C13 1.446(5) . ?
C12 C14 1.536(6) . ?
C14 C15 1.534(6) . ?
C14 C16 1.546(6) . ?
C14 C17 1.534(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19A 1.502(9) . ?
C18 C20A 1.621(10) . ?
C18 C21A 1.487(9) . ?
C18 C19 1.630(14) . ?
C18 C20 1.490(14) . ?
C18 C21 1.500(13) . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C19 H19D 0.9600 . ?
C19 H19E 0.9600 . ?
C19 H19F 0.9600 . ?
C20 H20D 0.9600 . ?
C20 H20E 0.9600 . ?
C20 H20F 0.9600 . ?
C21 H21D 0.9600 . ?
C21 H21E 0.9600 . ?
C21 H21F 0.9600 . ?
N2 C22 1.522(5) . ?
N2 C24 1.514(5) . ?
N2 C26 1.519(6) . ?
N2 C28 1.513(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.519(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.528(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.522(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.507(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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
S1 Ni1 S2 87.40(5) . . ?
O1 Ni1 S1 175.74(9) . . ?
O1 Ni1 S2 88.35(9) . . ?
O1 Ni1 N1 94.75(13) . . ?
N1 Ni1 S1 89.48(10) . . ?
N1 Ni1 S2 175.91(10) . . ?
C1 S1 Ni1 98.06(14) . . ?
Ni1 S2 H2 99(3) . . ?
C13 O1 Ni1 129.3(3) . . ?
C6 N1 Ni1 117.7(3) . . ?
C7 N1 Ni1 123.4(3) . . ?
C7 N1 C6 118.8(3) . . ?
C2 C1 S1 123.2(3) . . ?
C6 C1 S1 117.8(3) . . ?
C6 C1 C2 118.9(4) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 H2A 119.7 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.9(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(4) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 N1 116.3(4) . . ?
C1 C6 C5 120.0(3) . . ?
C5 C6 N1 123.7(3) . . ?
N1 C7 H7 116.6 . . ?
N1 C7 C8 126.9(4) . . ?
C8 C7 H7 116.6 . . ?
C9 C8 C7 116.5(3) . . ?
C9 C8 C13 121.0(3) . . ?
C13 C8 C7 122.6(3) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 122.0(4) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C11 116.4(4) . . ?
C9 C10 C18 120.6(4) . . ?
C11 C10 C18 123.0(4) . . ?
C10 C11 H11 117.5 . . ?
C12 C11 C10 124.9(3) . . ?
C12 C11 H11 117.5 . . ?
C11 C12 C13 117.7(4) . . ?
C11 C12 C14 122.1(4) . . ?
C13 C12 C14 120.2(4) . . ?
O1 C13 C8 122.1(3) . . ?
O1 C13 C12 119.9(4) . . ?
C8 C13 C12 118.0(3) . . ?
C12 C14 C16 109.0(3) . . ?
C15 C14 C12 112.2(3) . . ?
C15 C14 C16 107.6(4) . . ?
C15 C14 C17 107.9(4) . . ?
C17 C14 C12 110.3(4) . . ?
C17 C14 C16 109.8(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 C20A 107.0(4) . . ?
C10 C18 C19 105.9(7) . . ?
C19A C18 C10 114.6(5) . . ?
C19A C18 C20A 104.3(7) . . ?
C21A C18 C10 111.4(5) . . ?
C21A C18 C19A 112.5(7) . . ?
C21A C18 C20A 106.3(7) . . ?
C20 C18 C10 109.9(7) . . ?
C20 C18 C19 105.6(10) . . ?
C20 C18 C21 116.6(11) . . ?
C21 C18 C10 113.8(6) . . ?
C21 C18 C19 104.0(11) . . ?
C18 C19A H19A 109.5 . . ?
C18 C19A H19B 109.5 . . ?
C18 C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C18 C20A H20A 109.5 . . ?
C18 C20A H20B 109.5 . . ?
C18 C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18 C21A H21A 109.5 . . ?
C18 C21A H21B 109.5 . . ?
C18 C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C18 C19 H19D 109.5 . . ?
C18 C19 H19E 109.5 . . ?
C18 C19 H19F 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C18 C20 H20D 109.5 . . ?
C18 C20 H20E 109.5 . . ?
C18 C20 H20F 109.5 . . ?
H20D C20 H20E 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
C18 C21 H21D 109.5 . . ?
C18 C21 H21E 109.5 . . ?
C18 C21 H21F 109.5 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
C24 N2 C22 111.0(3) . . ?
C24 N2 C26 111.1(3) . . ?
C26 N2 C22 106.7(3) . . ?
C28 N2 C22 110.4(3) . . ?
C28 N2 C24 107.0(3) . . ?
C28 N2 C26 110.7(3) . . ?
N2 C22 H22A 108.5 . . ?
N2 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 N2 115.2(4) . . ?
C23 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24A 108.5 . . ?
N2 C24 H24B 108.5 . . ?
N2 C24 C25 115.1(4) . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 H26A 108.6 . . ?
N2 C26 H26B 108.6 . . ?
N2 C26 C27 114.5(4) . . ?
H26A C26 H26B 107.6 . . ?
C27 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 H28A 108.3 . . ?
N2 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C29 C28 N2 116.1(4) . . ?
C29 C28 H28A 108.3 . . ?
C29 C28 H28B 108.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 -172.7(3) . . . . ?
Ni1 S1 C1 C6 4.3(3) . . . . ?
Ni1 O1 C13 C8 3.5(5) . . . . ?
Ni1 O1 C13 C12 -175.6(3) . . . . ?
Ni1 N1 C6 C1 -7.3(4) . . . . ?
Ni1 N1 C6 C5 169.1(3) . . . . ?
Ni1 N1 C7 C8 -9.0(5) . . . . ?
S1 Ni1 N1 C6 8.2(3) . . . . ?
S1 Ni1 N1 C7 -168.8(3) . . . . ?
S1 C1 C2 C3 173.5(3) . . . . ?
S1 C1 C6 N1 1.1(5) . . . . ?
S1 C1 C6 C5 -175.5(3) . . . . ?
S2 Ni1 O1 C13 168.8(3) . . . . ?
O1 Ni1 N1 C6 -172.3(3) . . . . ?
O1 Ni1 N1 C7 10.6(3) . . . . ?
N1 Ni1 O1 C13 -8.5(3) . . . . ?
N1 C7 C8 C9 -178.7(4) . . . . ?
N1 C7 C8 C13 1.1(6) . . . . ?
C1 C2 C3 C4 2.8(7) . . . . ?
C2 C1 C6 N1 178.2(4) . . . . ?
C2 C1 C6 C5 1.7(6) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
C3 C4 C5 C6 -1.5(7) . . . . ?
C4 C5 C6 N1 -175.5(4) . . . . ?
C4 C5 C6 C1 0.8(6) . . . . ?
C6 N1 C7 C8 174.0(3) . . . . ?
C6 C1 C2 C3 -3.5(6) . . . . ?
C7 N1 C6 C1 169.9(4) . . . . ?
C7 N1 C6 C5 -13.7(6) . . . . ?
C7 C8 C9 C10 178.8(4) . . . . ?
C7 C8 C13 O1 2.1(6) . . . . ?
C7 C8 C13 C12 -178.7(3) . . . . ?
C8 C9 C10 C11 0.2(6) . . . . ?
C8 C9 C10 C18 178.4(4) . . . . ?
C9 C8 C13 O1 -178.1(4) . . . . ?
C9 C8 C13 C12 1.1(6) . . . . ?
C9 C10 C11 C12 0.7(6) . . . . ?
C9 C10 C18 C19A -178.5(6) . . . . ?
C9 C10 C18 C20A -63.4(6) . . . . ?
C9 C10 C18 C21A 52.3(8) . . . . ?
C9 C10 C18 C19 124.3(8) . . . . ?
C9 C10 C18 C20 -122.1(9) . . . . ?
C9 C10 C18 C21 10.7(13) . . . . ?
C10 C11 C12 C13 -0.6(6) . . . . ?
C10 C11 C12 C14 179.4(4) . . . . ?
C11 C10 C18 C19A -0.4(9) . . . . ?
C11 C10 C18 C20A 114.7(6) . . . . ?
C11 C10 C18 C21A -129.5(7) . . . . ?
C11 C10 C18 C19 -57.5(9) . . . . ?
C11 C10 C18 C20 56.1(10) . . . . ?
C11 C10 C18 C21 -171.1(12) . . . . ?
C11 C12 C13 O1 178.9(4) . . . . ?
C11 C12 C13 C8 -0.3(5) . . . . ?
C11 C12 C14 C15 2.9(6) . . . . ?
C11 C12 C14 C16 -116.2(4) . . . . ?
C11 C12 C14 C17 123.2(4) . . . . ?
C13 C8 C9 C10 -1.0(6) . . . . ?
C13 C12 C14 C15 -177.1(4) . . . . ?
C13 C12 C14 C16 63.8(5) . . . . ?
C13 C12 C14 C17 -56.8(5) . . . . ?
C14 C12 C13 O1 -1.1(6) . . . . ?
C14 C12 C13 C8 179.7(4) . . . . ?
C18 C10 C11 C12 -177.6(4) . . . . ?
C22 N2 C24 C25 -56.8(5) . . . . ?
C22 N2 C26 C27 -178.0(4) . . . . ?
C22 N2 C28 C29 65.3(5) . . . . ?
C24 N2 C22 C23 -50.7(5) . . . . ?
C24 N2 C26 C27 60.8(5) . . . . ?
C24 N2 C28 C29 -173.8(4) . . . . ?
C26 N2 C22 C23 -171.9(4) . . . . ?
C26 N2 C24 C25 61.8(5) . . . . ?
C26 N2 C28 C29 -52.6(5) . . . . ?
C28 N2 C22 C23 67.8(5) . . . . ?
C28 N2 C24 C25 -177.3(4) . . . . ?
C28 N2 C26 C27 -57.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.163
_oxdiff_exptl_absorpt_empirical_full_min 0.631
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.63022
2 0.36978

####################################################################### 
# 
# 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_2tBu
_audit_block_doi                 10.5517/ccdc.csd.cc2j6h6g
_database_code_depnum_ccdc_archive 'CCDC 2329935'
loop_
_audit_author_name
_audit_author_address
'Kuntal Pal'
;University of Calcutta
India
;
_audit_update_record             
;
2024-01-31 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
_audit_creation_date             2024-01-31
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        'ND-249_auto__ final clear data'
_chemical_formula_moiety         'C39 H40 N Ni O P S'
_chemical_formula_sum            'C39 H40 N Ni O P S'
_chemical_formula_weight         660.46
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Ni P S'
_chemical_oxdiff_usercomment     100K
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'
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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   19.25730(10)
_cell_length_b                   13.21440(10)
_cell_length_c                   13.09390(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3332.05(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    39802
_cell_measurement_temperature    101(1)
_cell_measurement_theta_max      68.0200
_cell_measurement_theta_min      3.3160
_shelx_estimated_absorpt_T_max   0.785
_shelx_estimated_absorpt_T_min   0.665
_exptl_absorpt_coefficient_mu    2.115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_preparation       'slow diffusion CH2Cl2 with Et2O'
_exptl_crystal_recrystallization_method '100 k'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            54454
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.136
_diffrn_reflns_theta_min         3.345
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      101(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  26.00   0.50    0.25    --  -40.58  38.00-150.00  138
  2  ω    -57.00  26.00   0.50    0.25    --  -40.58  50.00  60.00  166
  3  ω    -31.00  30.00   0.50    0.25    --  -40.58  25.00-150.00  122
  4  ω    -24.00  35.00   0.50    0.25    --  -40.58  12.00 150.00  118
  5  ω    -31.00  30.00   0.50    0.25    --  -40.58  25.00  90.00  122
  6  ω   -113.00 -17.00   0.50    0.25    --  -40.58 -18.00-160.34  192
  7  ω    -24.00  35.00   0.50    0.25    --  -40.58  12.00   0.00  118
  8  ω    -78.00   4.00   0.50    0.25    --  -40.58 104.00-120.00  164
  9  ω   -107.00 -25.00   0.50    0.25    --  -40.58 -38.00  60.00  164
 10  ω     41.00 100.00   0.50    0.25    --   40.58-138.00-180.00  118
 11  ω      4.00 116.00   0.50    0.25    --   40.58  12.00-150.00  224
 12  ω      8.00  42.00   0.50    0.25    --   40.58  92.00 109.42   68
 13  ω     18.00  78.00   0.50    0.25    --   40.58-104.00   0.00  120
 14  ω     41.00 100.00   0.50    0.25    --   40.58-138.00  30.00  118
 15  ω    -29.00  31.00   0.50    0.25    --   40.58 -25.00-120.00  120
 16  ω     12.00  43.00   0.50    0.25    --   40.58  83.00 -20.37   62
 17  ω     13.00  43.00   0.50    0.25    --   40.58  81.00-170.89   60
 18  ω      8.00  42.00   0.50    0.25    --   40.58  92.00  -2.84   68
 19  ω    -47.00 -15.00   0.50    1.45    --  -82.50  42.00  90.00   64
 20  ω    -47.00 -15.00   0.50    1.45    --  -82.50  42.00 -60.00   64
 21  ω    -47.00 -15.00   0.50    1.45    --  -82.50  42.00   0.00   64
 22  ω    -47.00 -15.00   0.50    1.45    --  -82.50  42.00  60.00   64
 23  ω    -47.00 -15.00   0.50    1.45    --  -82.50  42.00 -90.00   64
 24  ω   -101.00 -23.00   0.50    1.45    --  -82.50 145.00  30.00  156
 25  ω    -47.00 -15.00   0.50    1.45    --  -82.50  42.00  30.00   64
 26  ω    -57.00 -16.00   0.50    1.45    --  -82.50  50.00 -30.00   82
 27  ω   -146.00 -78.00   0.50    1.45    --  -82.50-117.00 -60.00  136
 28  ω     44.00 127.00   0.50    1.45    --   96.35-145.00  60.00  166
 29  ω     33.00 110.00   0.50    1.45    --   96.35-117.00 -60.00  154
 30  ω     99.00 160.00   0.50    1.45    --   96.35 117.00 -90.00  122
 31  ω    105.00 170.00   0.50    1.45    --   96.35  96.00 -60.00  130
 32  ω     29.00  83.00   0.50    1.45    --   96.35 -68.00 -90.00  108
 33  ω     44.00 127.00   0.50    1.45    --   96.35-145.00 -90.00  166
 34  ω     30.00  57.00   0.50    1.45    --   96.35 -50.00 150.00   54
 35  ω     71.00 170.00   0.50    1.45    --   96.35  17.00 120.00  198
 36  ω     80.00 164.00   0.50    1.45    --   96.35  42.00  60.00  168
 37  ω     70.00 165.00   0.50    1.45    --   96.35  77.00-150.00  190
 38  ω     28.00  68.00   0.50    1.45    --   96.35 -59.00   0.00   80
 39  ω     26.00 127.00   0.50    1.45    --   96.35 -87.00-120.00  202
 40  ω     28.00  68.00   0.50    1.45    --   96.35 -59.00 -60.00   80
 41  ω     44.00 127.00   0.50    1.45    --   96.35-145.00-120.00  166
 42  ω     80.00 164.00   0.50    1.45    --   96.35  42.00 -30.00  168
 43  ω     29.00  83.00   0.50    1.45    --   96.35 -68.00-120.00  108
 44  ω     26.00 127.00   0.50    1.45    --   96.35 -87.00  60.00  202
 45  ω     33.00 110.00   0.50    1.45    --   96.35-117.00  60.00  154
 46  ω     29.00  83.00   0.50    1.45    --   96.35 -68.00  90.00  108
 47  ω     33.00 110.00   0.50    1.45    --   96.35-117.00 -90.00  154
 48  ω     70.00 165.00   0.50    1.45    --   96.35  77.00 -30.00  190
 49  ω     29.00  83.00   0.50    1.45    --   96.35 -68.00  60.00  108
 50  ω     30.00  57.00   0.50    1.45    --   96.35 -50.00  90.00   54
 51  ω     28.00 105.00   0.50    1.45    --   96.35 -77.00 150.00  154
 52  ω     33.00 110.00   0.50    1.45    --   96.35-117.00  90.00  154
 53  ω     72.00 164.00   0.50    1.45    --   96.35  68.00 -90.00  184
 54  ω     72.00 164.00   0.50    1.45    --   96.35  68.00-120.00  184
 55  ω     99.00 160.00   0.50    1.45    --   96.35 117.00 -30.00  122
 56  ω     83.00 164.00   0.50    1.45    --   96.35  33.00  30.00  162
 57  ω   -108.00 -17.00   0.50    0.25    --  -40.58 -64.00 -60.00  182
 58  ω   -107.00 -21.00   0.50    0.25    --  -40.58 -50.00  30.00  172
 59  ω   -108.00 -17.00   0.50    0.25    --  -40.58 -64.00  90.00  182
 60  ω   -109.00 -14.00   0.50    0.25    --  -40.58 -77.00-150.00  190
 61  ω   -107.00 -21.00   0.50    0.25    --  -40.58 -50.00 150.00  172
 62  ω   -108.00 -17.00   0.50    0.25    --  -40.58 -64.00   0.00  182
 63  ω     18.00 108.00   0.50    0.25    --   40.58  64.00 -60.00  180
 64  ω      8.00  42.00   0.50    0.25    --   40.58  92.00  94.05   68
 65  ω     12.00  43.00   0.50    0.25    --   40.58  83.00 -44.34   62
 66  ω     18.00 108.00   0.50    0.25    --   40.58  64.00  30.00  180
 67  ω     13.00  43.00   0.50    0.25    --   40.58  81.00 176.93   60
 68  ω      8.00  42.00   0.50    0.25    --   40.58  92.00-103.87   68
 69  ω     13.00  43.00   0.50    0.25    --   40.58  81.00 142.71   60
 70  ω      8.00  35.00   0.50    0.25    --   40.58  93.00 -61.98   54
 71  ω     10.00  43.00   0.50    0.25    --   40.58  87.00-151.16   66
 72  ω     13.00  43.00   0.50    0.25    --   40.58  80.00 -96.61   60
 73  ω     72.00 148.00   0.50    1.45    --   96.35  68.00 120.00  152
 74  ω     83.00 164.00   0.50    1.45    --   96.35  33.00-180.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0725593000
_diffrn_orient_matrix_UB_12      0.0479118000
_diffrn_orient_matrix_UB_13      -0.0109731000
_diffrn_orient_matrix_UB_21      -0.0247726000
_diffrn_orient_matrix_UB_22      -0.0932500000
_diffrn_orient_matrix_UB_23      -0.0605269000
_diffrn_orient_matrix_UB_31      -0.0228368000
_diffrn_orient_matrix_UB_32      -0.0510074000
_diffrn_orient_matrix_UB_33      0.1002830000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.855
_reflns_Friedel_fraction_full    0.946
_reflns_Friedel_fraction_max     0.941
_reflns_number_gt                5803
_reflns_number_total             5907
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 2595 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.035(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5907
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.079
_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)+(0.0646P)²+0.6936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0933
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12), C23(H23),
 C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32),
  C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
1.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_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 0.40369(2) 0.66725(4) 0.45464(4) 0.01953(15) Uani 1 1 d . . . . .
S1 S 0.39191(4) 0.81210(6) 0.38374(7) 0.02670(19) Uani 1 1 d . . . . .
P1 P 0.47672(4) 0.73633(6) 0.56574(7) 0.02062(18) Uani 1 1 d . . . . .
O1 O 0.40760(11) 0.54771(16) 0.53269(18) 0.0206(5) Uani 1 1 d . . . . .
N1 N 0.35269(13) 0.60842(19) 0.3446(2) 0.0192(5) Uani 1 1 d . . . . .
C1 C 0.34405(16) 0.5109(2) 0.3364(3) 0.0210(6) Uani 1 1 d . . . . .
H1 H 0.325960 0.487825 0.273053 0.025 Uiso 1 1 calc R U . . .
C2 C 0.35821(15) 0.4349(2) 0.4101(2) 0.0197(6) Uani 1 1 d . . . . .
C3 C 0.38632(15) 0.4569(2) 0.5080(3) 0.0196(6) Uani 1 1 d . . . . .
C4 C 0.39039(15) 0.3751(2) 0.5805(3) 0.0207(6) Uani 1 1 d . . . . .
C5 C 0.37098(15) 0.2790(2) 0.5481(3) 0.0210(6) Uani 1 1 d . . . . .
H5 H 0.375269 0.225137 0.595682 0.025 Uiso 1 1 calc R U . . .
C6 C 0.34533(15) 0.2551(2) 0.4498(3) 0.0220(6) Uani 1 1 d . . . . .
C7 C 0.33869(16) 0.3345(2) 0.3834(3) 0.0220(6) Uani 1 1 d . . . . .
H7 H 0.320406 0.322175 0.317140 0.026 Uiso 1 1 calc R U . . .
C8 C 0.32914(16) 0.6727(2) 0.2638(3) 0.0205(6) Uani 1 1 d . . . . .
C9 C 0.29133(16) 0.6412(3) 0.1784(2) 0.0231(7) Uani 1 1 d . . . . .
H9 H 0.278887 0.571992 0.171255 0.028 Uiso 1 1 calc R U . . .
C10 C 0.27201(17) 0.7099(3) 0.1046(3) 0.0255(7) Uani 1 1 d . . . . .
H10 H 0.247229 0.687458 0.046085 0.031 Uiso 1 1 calc R U . . .
C11 C 0.28850(17) 0.8119(3) 0.1150(3) 0.0255(7) Uani 1 1 d . . . . .
H11 H 0.275041 0.858927 0.063872 0.031 Uiso 1 1 calc R U . . .
C12 C 0.32453(18) 0.8445(2) 0.2001(3) 0.0276(7) Uani 1 1 d . . . . .
H12 H 0.335130 0.914246 0.207887 0.033 Uiso 1 1 calc R U . . .
C13 C 0.34561(16) 0.7751(2) 0.2753(3) 0.0233(7) Uani 1 1 d . . . . .
C14 C 0.32799(18) 0.1458(2) 0.4186(3) 0.0260(7) Uani 1 1 d . . . . .
C15 C 0.3186(2) 0.0757(3) 0.5108(3) 0.0334(8) Uani 1 1 d . . . . .
H15A H 0.361731 0.073744 0.550496 0.050 Uiso 1 1 calc R U . . .
H15B H 0.307281 0.007301 0.487025 0.050 Uiso 1 1 calc R U . . .
H15C H 0.280804 0.101068 0.553857 0.050 Uiso 1 1 calc R U . . .
C16 C 0.3883(2) 0.1060(3) 0.3540(3) 0.0343(8) Uani 1 1 d . . . . .
H16A H 0.391882 0.145810 0.291063 0.052 Uiso 1 1 calc R U . . .
H16B H 0.380051 0.034836 0.336801 0.052 Uiso 1 1 calc R U . . .
H16C H 0.431676 0.111866 0.392744 0.052 Uiso 1 1 calc R U . . .
C17 C 0.2607(2) 0.1425(3) 0.3555(3) 0.0376(9) Uani 1 1 d . . . . .
H17A H 0.222359 0.170100 0.396057 0.056 Uiso 1 1 calc R U . . .
H17B H 0.250287 0.072238 0.336926 0.056 Uiso 1 1 calc R U . . .
H17C H 0.266567 0.182877 0.293372 0.056 Uiso 1 1 calc R U . . .
C18 C 0.41262(17) 0.3930(2) 0.6909(3) 0.0221(6) Uani 1 1 d . . . . .
C19 C 0.40877(19) 0.2964(3) 0.7560(3) 0.0302(8) Uani 1 1 d . . . . .
H19A H 0.361046 0.270667 0.755895 0.045 Uiso 1 1 calc R U . . .
H19B H 0.422897 0.311845 0.826151 0.045 Uiso 1 1 calc R U . . .
H19C H 0.439912 0.245097 0.727289 0.045 Uiso 1 1 calc R U . . .
C20 C 0.48848(17) 0.4298(3) 0.6957(3) 0.0279(7) Uani 1 1 d . . . . .
H20A H 0.518742 0.379614 0.663157 0.042 Uiso 1 1 calc R U . . .
H20B H 0.502304 0.438582 0.767137 0.042 Uiso 1 1 calc R U . . .
H20C H 0.492633 0.494536 0.659681 0.042 Uiso 1 1 calc R U . . .
C21 C 0.36347(18) 0.4710(3) 0.7399(3) 0.0269(7) Uani 1 1 d . . . . .
H21A H 0.362518 0.532464 0.697975 0.040 Uiso 1 1 calc R U . . .
H21B H 0.380009 0.487732 0.808600 0.040 Uiso 1 1 calc R U . . .
H21C H 0.316579 0.442515 0.744156 0.040 Uiso 1 1 calc R U . . .
C22 C 0.56352(17) 0.6810(2) 0.5586(3) 0.0221(6) Uani 1 1 d . . . . .
C23 C 0.57341(17) 0.5845(2) 0.5185(3) 0.0239(7) Uani 1 1 d . . . . .
H23 H 0.534725 0.547043 0.494020 0.029 Uiso 1 1 calc R U . . .
C24 C 0.63983(18) 0.5423(3) 0.5142(3) 0.0272(7) Uani 1 1 d . . . . .
H24 H 0.646107 0.476129 0.487421 0.033 Uiso 1 1 calc R U . . .
C25 C 0.69660(17) 0.5969(3) 0.5487(3) 0.0280(7) Uani 1 1 d . . . . .
H25 H 0.741809 0.568304 0.545319 0.034 Uiso 1 1 calc R U . . .
C26 C 0.68735(17) 0.6931(3) 0.5883(3) 0.0292(8) Uani 1 1 d . . . . .
H26 H 0.726286 0.730294 0.612301 0.035 Uiso 1 1 calc R U . . .
C27 C 0.62146(18) 0.7356(3) 0.5931(3) 0.0264(7) Uani 1 1 d . . . . .
H27 H 0.615590 0.801828 0.619809 0.032 Uiso 1 1 calc R U . . .
C28 C 0.49734(16) 0.8718(2) 0.5601(3) 0.0262(7) Uani 1 1 d . . . . .
C29 C 0.53144(19) 0.9089(3) 0.4739(3) 0.0345(8) Uani 1 1 d . . . . .
H29 H 0.540357 0.865489 0.417539 0.041 Uiso 1 1 calc R U . . .
C30 C 0.5524(2) 1.0100(3) 0.4705(4) 0.0445(11) Uani 1 1 d . . . . .
H30 H 0.575276 1.035567 0.411649 0.053 Uiso 1 1 calc R U . . .
C31 C 0.5400(2) 1.0730(3) 0.5530(4) 0.0467(11) Uani 1 1 d . . . . .
H31 H 0.554101 1.141870 0.550327 0.056 Uiso 1 1 calc R U . . .
C32 C 0.5072(2) 1.0366(3) 0.6387(4) 0.0403(10) Uani 1 1 d . . . . .
H32 H 0.499444 1.079990 0.695446 0.048 Uiso 1 1 calc R U . . .
C33 C 0.48542(19) 0.9358(3) 0.6426(3) 0.0316(8) Uani 1 1 d . . . . .
H33 H 0.462400 0.910989 0.701674 0.038 Uiso 1 1 calc R U . . .
C34 C 0.44906(16) 0.7198(2) 0.6977(3) 0.0224(6) Uani 1 1 d . . . . .
C35 C 0.49242(17) 0.6848(2) 0.7740(3) 0.0241(7) Uani 1 1 d . . . . .
H35 H 0.538239 0.663508 0.757799 0.029 Uiso 1 1 calc R U . . .
C36 C 0.46907(18) 0.6805(3) 0.8749(3) 0.0269(7) Uani 1 1 d . . . . .
H36 H 0.498925 0.656433 0.927300 0.032 Uiso 1 1 calc R U . . .
C37 C 0.40204(17) 0.7117(3) 0.8985(3) 0.0286(7) Uani 1 1 d . . . . .
H37 H 0.386194 0.708963 0.967109 0.034 Uiso 1 1 calc R U . . .
C38 C 0.35825(18) 0.7467(3) 0.8226(3) 0.0307(8) Uani 1 1 d . . . . .
H38 H 0.312475 0.767885 0.839080 0.037 Uiso 1 1 calc R U . . .
C39 C 0.38128(18) 0.7508(3) 0.7222(3) 0.0282(7) Uani 1 1 d . . . . .
H39 H 0.351150 0.774513 0.669999 0.034 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 2.1394(10) . ?
Ni1 P1 2.2198(9) . ?
Ni1 O1 1.883(2) . ?
Ni1 N1 1.909(3) . ?
S1 C13 1.746(3) . ?
P1 C22 1.827(3) . ?
P1 C28 1.835(3) . ?
P1 C34 1.821(3) . ?
O1 C3 1.309(4) . ?
N1 C1 1.303(4) . ?
N1 C8 1.430(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.419(5) . ?
C2 C3 1.422(4) . ?
C2 C7 1.422(4) . ?
C3 C4 1.441(4) . ?
C4 C5 1.389(5) . ?
C4 C18 1.527(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.414(5) . ?
C6 C7 1.369(5) . ?
C6 C14 1.538(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(5) . ?
C8 C13 1.398(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.405(5) . ?
C14 C15 1.533(5) . ?
C14 C16 1.531(5) . ?
C14 C17 1.537(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.537(5) . ?
C18 C20 1.541(4) . ?
C18 C21 1.539(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.393(5) . ?
C22 C27 1.403(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.396(5) . ?
C28 C33 1.391(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.397(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.374(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.398(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(5) . ?
C34 C39 1.405(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.397(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(6) . ?
C39 H39 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 P1 89.06(4) . . ?
O1 Ni1 S1 172.03(8) . . ?
O1 Ni1 P1 87.93(7) . . ?
O1 Ni1 N1 95.08(10) . . ?
N1 Ni1 S1 88.98(8) . . ?
N1 Ni1 P1 171.09(8) . . ?
C13 S1 Ni1 99.01(12) . . ?
C22 P1 Ni1 112.43(11) . . ?
C22 P1 C28 100.96(14) . . ?
C28 P1 Ni1 120.79(11) . . ?
C34 P1 Ni1 112.77(10) . . ?
C34 P1 C22 105.58(15) . . ?
C34 P1 C28 102.61(16) . . ?
C3 O1 Ni1 128.5(2) . . ?
C1 N1 Ni1 122.0(2) . . ?
C1 N1 C8 119.1(3) . . ?
C8 N1 Ni1 118.6(2) . . ?
N1 C1 H1 115.9 . . ?
N1 C1 C2 128.3(3) . . ?
C2 C1 H1 115.9 . . ?
C1 C2 C3 122.8(3) . . ?
C1 C2 C7 116.2(3) . . ?
C3 C2 C7 120.8(3) . . ?
O1 C3 C2 121.9(3) . . ?
O1 C3 C4 120.6(3) . . ?
C2 C3 C4 117.5(3) . . ?
C3 C4 C18 121.5(3) . . ?
C5 C4 C3 118.0(3) . . ?
C5 C4 C18 120.5(3) . . ?
C4 C5 H5 117.4 . . ?
C4 C5 C6 125.2(3) . . ?
C6 C5 H5 117.4 . . ?
C5 C6 C14 121.8(3) . . ?
C7 C6 C5 116.1(3) . . ?
C7 C6 C14 122.1(3) . . ?
C2 C7 H7 118.9 . . ?
C6 C7 C2 122.3(3) . . ?
C6 C7 H7 118.9 . . ?
C9 C8 N1 125.4(3) . . ?
C13 C8 N1 115.1(3) . . ?
C13 C8 C9 119.5(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.5(3) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 S1 118.3(3) . . ?
C8 C13 C12 119.4(3) . . ?
C12 C13 S1 122.3(3) . . ?
C15 C14 C6 112.6(3) . . ?
C15 C14 C17 107.8(3) . . ?
C16 C14 C6 107.7(3) . . ?
C16 C14 C15 108.5(3) . . ?
C16 C14 C17 109.4(3) . . ?
C17 C14 C6 110.7(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C18 C19 112.4(3) . . ?
C4 C18 C20 110.7(3) . . ?
C4 C18 C21 109.0(3) . . ?
C19 C18 C20 106.6(3) . . ?
C19 C18 C21 107.2(3) . . ?
C21 C18 C20 110.8(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 P1 120.7(2) . . ?
C23 C22 C27 118.9(3) . . ?
C27 C22 P1 120.4(3) . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.3(3) . . ?
C26 C27 H27 119.8 . . ?
C29 C28 P1 118.5(3) . . ?
C33 C28 P1 121.8(3) . . ?
C33 C28 C29 119.5(3) . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.9(4) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.1(4) . . ?
C33 C32 H32 120.0 . . ?
C28 C33 C32 120.2(4) . . ?
C28 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 P1 123.3(2) . . ?
C35 C34 C39 119.6(3) . . ?
C39 C34 P1 117.0(3) . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.8(3) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 119.9(3) . . ?
C39 C38 H38 120.0 . . ?
C34 C39 H39 119.9 . . ?
C38 C39 C34 120.1(3) . . ?
C38 C39 H39 119.9 . . ?

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 C13 C8 0.6(3) . . . . ?
Ni1 S1 C13 C12 -179.5(3) . . . . ?
Ni1 P1 C22 C23 -22.9(3) . . . . ?
Ni1 P1 C22 C27 156.8(2) . . . . ?
Ni1 P1 C28 C29 -63.9(3) . . . . ?
Ni1 P1 C28 C33 121.8(3) . . . . ?
Ni1 P1 C34 C35 131.1(2) . . . . ?
Ni1 P1 C34 C39 -53.0(3) . . . . ?
Ni1 O1 C3 C2 2.9(4) . . . . ?
Ni1 O1 C3 C4 -176.7(2) . . . . ?
Ni1 N1 C1 C2 11.7(5) . . . . ?
Ni1 N1 C8 C9 -179.9(2) . . . . ?
Ni1 N1 C8 C13 -0.9(4) . . . . ?
P1 Ni1 O1 C3 -166.3(2) . . . . ?
P1 C22 C23 C24 -179.4(3) . . . . ?
P1 C22 C27 C26 179.5(3) . . . . ?
P1 C28 C29 C30 -175.3(3) . . . . ?
P1 C28 C33 C32 174.5(3) . . . . ?
P1 C34 C35 C36 175.6(2) . . . . ?
P1 C34 C39 C38 -175.7(3) . . . . ?
O1 C3 C4 C5 -176.2(3) . . . . ?
O1 C3 C4 C18 6.1(4) . . . . ?
N1 Ni1 O1 C3 5.3(3) . . . . ?
N1 C1 C2 C3 -0.9(5) . . . . ?
N1 C1 C2 C7 175.3(3) . . . . ?
N1 C8 C9 C10 -179.3(3) . . . . ?
N1 C8 C13 S1 0.1(4) . . . . ?
N1 C8 C13 C12 -179.8(3) . . . . ?
C1 N1 C8 C9 6.0(5) . . . . ?
C1 N1 C8 C13 -175.0(3) . . . . ?
C1 C2 C3 O1 -7.1(4) . . . . ?
C1 C2 C3 C4 172.5(3) . . . . ?
C1 C2 C7 C6 -175.8(3) . . . . ?
C2 C3 C4 C5 4.1(4) . . . . ?
C2 C3 C4 C18 -173.5(3) . . . . ?
C3 C2 C7 C6 0.5(5) . . . . ?
C3 C4 C5 C6 -2.0(5) . . . . ?
C3 C4 C18 C19 176.4(3) . . . . ?
C3 C4 C18 C20 -64.6(4) . . . . ?
C3 C4 C18 C21 57.6(4) . . . . ?
C4 C5 C6 C7 -1.0(5) . . . . ?
C4 C5 C6 C14 177.3(3) . . . . ?
C5 C4 C18 C19 -1.3(4) . . . . ?
C5 C4 C18 C20 117.8(3) . . . . ?
C5 C4 C18 C21 -120.0(3) . . . . ?
C5 C6 C7 C2 1.8(4) . . . . ?
C5 C6 C14 C15 18.6(4) . . . . ?
C5 C6 C14 C16 -101.0(4) . . . . ?
C5 C6 C14 C17 139.4(3) . . . . ?
C7 C2 C3 O1 176.8(3) . . . . ?
C7 C2 C3 C4 -3.5(4) . . . . ?
C7 C6 C14 C15 -163.2(3) . . . . ?
C7 C6 C14 C16 77.2(4) . . . . ?
C7 C6 C14 C17 -42.4(4) . . . . ?
C8 N1 C1 C2 -174.4(3) . . . . ?
C8 C9 C10 C11 -1.4(5) . . . . ?
C9 C8 C13 S1 179.2(2) . . . . ?
C9 C8 C13 C12 -0.7(5) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C10 C11 C12 C13 1.1(5) . . . . ?
C11 C12 C13 S1 179.4(3) . . . . ?
C11 C12 C13 C8 -0.7(5) . . . . ?
C13 C8 C9 C10 1.8(5) . . . . ?
C14 C6 C7 C2 -176.5(3) . . . . ?
C18 C4 C5 C6 175.7(3) . . . . ?
C22 P1 C28 C29 60.7(3) . . . . ?
C22 P1 C28 C33 -113.6(3) . . . . ?
C22 P1 C34 C35 7.9(3) . . . . ?
C22 P1 C34 C39 -176.1(2) . . . . ?
C22 C23 C24 C25 -0.7(5) . . . . ?
C23 C22 C27 C26 -0.8(5) . . . . ?
C23 C24 C25 C26 0.4(5) . . . . ?
C24 C25 C26 C27 -0.3(5) . . . . ?
C25 C26 C27 C22 0.5(5) . . . . ?
C27 C22 C23 C24 0.8(5) . . . . ?
C28 P1 C22 C23 -153.0(3) . . . . ?
C28 P1 C22 C27 26.7(3) . . . . ?
C28 P1 C34 C35 -97.4(3) . . . . ?
C28 P1 C34 C39 78.5(3) . . . . ?
C28 C29 C30 C31 0.6(6) . . . . ?
C29 C28 C33 C32 0.2(5) . . . . ?
C29 C30 C31 C32 0.3(6) . . . . ?
C30 C31 C32 C33 -0.9(6) . . . . ?
C31 C32 C33 C28 0.6(6) . . . . ?
C33 C28 C29 C30 -0.8(5) . . . . ?
C34 P1 C22 C23 100.4(3) . . . . ?
C34 P1 C22 C27 -79.8(3) . . . . ?
C34 P1 C28 C29 169.6(3) . . . . ?
C34 P1 C28 C33 -4.7(3) . . . . ?
C34 C35 C36 C37 0.0(5) . . . . ?
C35 C34 C39 C38 0.4(5) . . . . ?
C35 C36 C37 C38 0.1(5) . . . . ?
C36 C37 C38 C39 0.0(5) . . . . ?
C37 C38 C39 C34 -0.3(5) . . . . ?
C39 C34 C35 C36 -0.2(5) . . . . ?

_olex2_exptl_crystal_mounting_method loop
_olex2_submission_original_sample_id 'ND-249_auto__ final clear data'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.344
_oxdiff_exptl_absorpt_empirical_full_min 0.685
####################################################################### 
# 
# 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_3OMe
_audit_block_doi                 10.5517/ccdc.csd.cc2j6h7h
_database_code_depnum_ccdc_archive 'CCDC 2329936'
loop_
_audit_author_name
_audit_author_address
'Kuntal Pal'
;University of Calcutta
India
;
_audit_update_record             
;
2024-01-31 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
_audit_creation_date             2024-01-31
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H12 N Ni O2 S2, C8 H20 N'
_chemical_formula_sum            'C22 H32 N2 Ni O2 S2'
_chemical_formula_weight         479.31
_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           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                   17.1809(5)
_cell_length_b                   16.6895(4)
_cell_length_c                   16.4020(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.0510(10)
_cell_angle_gamma                90
_cell_volume                     4599.5(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    115.0
_cell_measurement_theta_max      66.60
_cell_measurement_theta_min      3.73
_shelx_estimated_absorpt_T_max   0.514
_shelx_estimated_absorpt_T_min   0.450
_exptl_absorpt_coefficient_mu    3.070
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1281 before and 0.0826 after correction.
The Ratio of minimum to maximum transmission is 0.7237.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            65578
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        66.681
_diffrn_reflns_theta_max         66.681
_diffrn_reflns_theta_min         3.733
_diffrn_ambient_temperature      115.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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                7297
_reflns_number_total             7939
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         7939
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.091
_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)+(0.0338P)²+9.2268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1191
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C43) = Uanis(C44)
Uanis(C37A) = Uanis(C38)
2. Others
 Fixed Sof: H40D(0.5) H40E(0.5) H40F(0.5) H40A(0.5) H40B(0.5) H40C(0.5)
 C37(0.5) H37A(0.5) H37B(0.5) C38(0.5) H38A(0.5) H38B(0.5) H38C(0.5) C39(0.5)
 H39A(0.5) H39B(0.5) C41(0.5) H41A(0.5) H41B(0.5) C42(0.5) H42A(0.5) H42B(0.5)
 H42C(0.5) C43(0.5) H43A(0.5) H43B(0.5) C44(0.5) H44A(0.5) H44B(0.5) H44C(0.5)
 C37A(0.5) H37C(0.5) H37D(0.5) C38A(0.5) H38D(0.5) H38E(0.5) H38F(0.5)
 C39A(0.5) H39C(0.5) H39D(0.5) C41A(0.5) H41C(0.5) H41D(0.5) C42A(0.5)
 H42D(0.5) H42E(0.5) H42F(0.5) C43A(0.5) H43C(0.5) H43D(0.5) C44A(0.5)
 H44D(0.5) H44E(0.5) H44F(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C31(H31A,H31B), C33(H33A,H33B), C35(H35A,H35B), C37(H37A,
 H37B), C39(H39A,H39B), C41(H41A,H41B), C43(H43A,H43B), C37A(H37C,H37D),
 C39A(H39C,H39D), C41A(H41C,H41D), C43A(H43C,H43D)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C16(H16),
  C17(H17), C18(H18), C19(H19), C21(H21), C23(H23), C24(H24), C25(H25)
3.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C40(H40D,H40E,H40F), C38(H38A,
 H38B,H38C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C38A(H38D,H38E,H38F),
 C42A(H42D,H42E,H42F), C44A(H44D,H44E,H44F)
3.d Idealised tetrahedral OH refined as rotating group:
 S2(H2), S4(H4A)
;
_atom_sites_solution_hydrogens   mixed
_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 0.58443(3) 0.03003(3) 0.23398(3) 0.01539(14) Uani 1 1 d . . . . .
S1 S 0.55706(5) 0.04647(5) 0.10174(5) 0.02145(18) Uani 1 1 d . . . . .
S2 S 0.46805(5) 0.08279(5) 0.24000(5) 0.02432(19) Uani 1 1 d . . . . .
H2 H 0.431655 0.096788 0.170720 0.036 Uiso 1 1 calc R U . . .
O1 O 0.59843(12) 0.01684(13) 0.34905(12) 0.0194(5) Uani 1 1 d . . . . .
O2 O 0.59219(12) 0.01078(14) 0.50723(13) 0.0216(5) Uani 1 1 d . . . . .
N1 N 0.68575(15) -0.01047(14) 0.22638(15) 0.0164(5) Uani 1 1 d . . . . .
C1 C 0.64480(19) 0.00997(19) 0.07883(19) 0.0202(7) Uani 1 1 d . . . . .
C2 C 0.6589(2) 0.0079(2) -0.0026(2) 0.0286(8) Uani 1 1 d . . . . .
H2A H 0.619633 0.027237 -0.047897 0.034 Uiso 1 1 calc R U . . .
C3 C 0.7295(2) -0.0219(2) -0.0165(2) 0.0335(8) Uani 1 1 d . . . . .
H3 H 0.739399 -0.021547 -0.071403 0.040 Uiso 1 1 calc R U . . .
C4 C 0.7864(2) -0.0525(2) 0.0484(2) 0.0299(8) Uani 1 1 d . . . . .
H4 H 0.834428 -0.074066 0.037483 0.036 Uiso 1 1 calc R U . . .
C5 C 0.7738(2) -0.05201(19) 0.1294(2) 0.0244(7) Uani 1 1 d . . . . .
H5 H 0.812467 -0.073971 0.173654 0.029 Uiso 1 1 calc R U . . .
C6 C 0.70389(19) -0.01903(17) 0.14504(19) 0.0186(6) Uani 1 1 d . . . . .
C7 C 0.74232(19) -0.02464(18) 0.29180(19) 0.0180(6) Uani 1 1 d . . . . .
H7 H 0.792620 -0.039775 0.281297 0.022 Uiso 1 1 calc R U . . .
C8 C 0.73645(17) -0.01980(17) 0.37648(18) 0.0160(6) Uani 1 1 d . . . . .
C9 C 0.80679(19) -0.03612(19) 0.4385(2) 0.0216(7) Uani 1 1 d . . . . .
H9 H 0.854744 -0.049767 0.421646 0.026 Uiso 1 1 calc R U . . .
C10 C 0.8059(2) -0.0324(2) 0.5206(2) 0.0261(7) Uani 1 1 d . . . . .
H10 H 0.853291 -0.041845 0.560994 0.031 Uiso 1 1 calc R U . . .
C11 C 0.73444(19) -0.0144(2) 0.54598(19) 0.0231(7) Uani 1 1 d . . . . .
H11 H 0.734015 -0.011267 0.603710 0.028 Uiso 1 1 calc R U . . .
C12 C 0.66551(18) -0.00149(19) 0.48816(19) 0.0184(6) Uani 1 1 d . . . . .
C13 C 0.66456(17) -0.00066(18) 0.40068(18) 0.0153(6) Uani 1 1 d . . . . .
C14 C 0.5894(2) 0.0177(2) 0.59374(19) 0.0235(7) Uani 1 1 d . . . . .
H14A H 0.533889 0.020976 0.599477 0.035 Uiso 1 1 calc R U . . .
H14B H 0.617883 0.066177 0.616910 0.035 Uiso 1 1 calc R U . . .
H14C H 0.614686 -0.029355 0.623954 0.035 Uiso 1 1 calc R U . . .
Ni2 Ni 0.90548(3) 0.47006(3) 0.23859(3) 0.02054(15) Uani 1 1 d . . . . .
S3 S 0.95799(5) 0.58656(5) 0.25173(6) 0.0322(2) Uani 1 1 d . . . . .
S4 S 1.01841(6) 0.42153(6) 0.21652(9) 0.0511(3) Uani 1 1 d . . . . .
H4A H 1.008050 0.354465 0.190094 0.077 Uiso 1 1 calc R U . . .
O3 O 0.86691(13) 0.36608(13) 0.22037(15) 0.0256(5) Uani 1 1 d . . . . .
O4 O 0.84282(14) 0.21407(14) 0.19090(17) 0.0315(6) Uani 1 1 d . . . . .
N2 N 0.81090(15) 0.51328(15) 0.26402(15) 0.0185(5) Uani 1 1 d . . . . .
C15 C 0.8780(2) 0.6400(2) 0.2737(2) 0.0246(7) Uani 1 1 d . . . . .
C16 C 0.8819(2) 0.7225(2) 0.2877(2) 0.0313(8) Uani 1 1 d . . . . .
H16 H 0.928769 0.751027 0.283675 0.038 Uiso 1 1 calc R U . . .
C17 C 0.8181(2) 0.7631(2) 0.3074(2) 0.0335(9) Uani 1 1 d . . . . .
H17 H 0.821617 0.819024 0.318146 0.040 Uiso 1 1 calc R U . . .
C18 C 0.7493(2) 0.7219(2) 0.3114(2) 0.0333(8) Uani 1 1 d . . . . .
H18 H 0.705333 0.749788 0.324625 0.040 Uiso 1 1 calc R U . . .
C19 C 0.7438(2) 0.6402(2) 0.2963(2) 0.0277(8) Uani 1 1 d . . . . .
H19 H 0.695643 0.612828 0.297983 0.033 Uiso 1 1 calc R U . . .
C20 C 0.80790(19) 0.59801(19) 0.27884(19) 0.0204(7) Uani 1 1 d . . . . .
C21 C 0.74848(19) 0.4700(2) 0.26899(19) 0.0204(7) Uani 1 1 d . . . . .
H21 H 0.704787 0.497403 0.283406 0.024 Uiso 1 1 calc R U . . .
C22 C 0.73956(18) 0.38586(19) 0.25491(19) 0.0199(7) Uani 1 1 d . . . . .
C23 C 0.6667(2) 0.3497(2) 0.2647(2) 0.0275(7) Uani 1 1 d . . . . .
H23 H 0.627030 0.381545 0.281659 0.033 Uiso 1 1 calc R U . . .
C24 C 0.6535(2) 0.2703(2) 0.2499(2) 0.0300(8) Uani 1 1 d . . . . .
H24 H 0.605053 0.246911 0.257336 0.036 Uiso 1 1 calc R U . . .
C25 C 0.7112(2) 0.2225(2) 0.2238(2) 0.0303(8) Uani 1 1 d . . . . .
H25 H 0.701083 0.167143 0.212830 0.036 Uiso 1 1 calc R U . . .
C26 C 0.7820(2) 0.2554(2) 0.2140(2) 0.0253(7) Uani 1 1 d . . . . .
C27 C 0.79807(18) 0.33879(19) 0.2295(2) 0.0210(7) Uani 1 1 d . . . . .
C28 C 0.8288(2) 0.1312(2) 0.1745(3) 0.0334(8) Uani 1 1 d . . . . .
H28A H 0.781928 0.124531 0.129385 0.050 Uiso 1 1 calc R U . . .
H28B H 0.819534 0.104564 0.224918 0.050 Uiso 1 1 calc R U . . .
H28C H 0.875269 0.107251 0.158034 0.050 Uiso 1 1 calc R U . . .
N3 N 0.44729(16) 0.24289(15) 0.46368(16) 0.0182(5) Uani 1 1 d . . . . .
C29 C 0.4459(2) 0.2616(2) 0.5539(2) 0.0251(7) Uani 1 1 d . . . . .
H29A H 0.495456 0.290470 0.578844 0.030 Uiso 1 1 calc R U . . .
H29B H 0.400816 0.298284 0.554916 0.030 Uiso 1 1 calc R U . . .
C30 C 0.4382(3) 0.1899(2) 0.6079(2) 0.0353(9) Uani 1 1 d . . . . .
H30A H 0.386638 0.163935 0.587570 0.053 Uiso 1 1 calc R U . . .
H30B H 0.441979 0.207413 0.665617 0.053 Uiso 1 1 calc R U . . .
H30C H 0.481072 0.151730 0.605568 0.053 Uiso 1 1 calc R U . . .
C31 C 0.37272(19) 0.1981(2) 0.4219(2) 0.0224(7) Uani 1 1 d . . . . .
H31A H 0.376190 0.186628 0.363583 0.027 Uiso 1 1 calc R U . . .
H31B H 0.371585 0.146078 0.450607 0.027 Uiso 1 1 calc R U . . .
C32 C 0.2955(2) 0.2411(3) 0.4213(3) 0.0418(10) Uani 1 1 d . . . . .
H32A H 0.250903 0.207672 0.393359 0.063 Uiso 1 1 calc R U . . .
H32B H 0.294829 0.291983 0.391336 0.063 Uiso 1 1 calc R U . . .
H32C H 0.290372 0.251581 0.478729 0.063 Uiso 1 1 calc R U . . .
C33 C 0.4545(2) 0.32339(19) 0.4219(2) 0.0275(8) Uani 1 1 d . . . . .
H33A H 0.410211 0.358287 0.430100 0.033 Uiso 1 1 calc R U . . .
H33B H 0.504870 0.349233 0.449977 0.033 Uiso 1 1 calc R U . . .
C34 C 0.4533(3) 0.3182(2) 0.3305(2) 0.0329(8) Uani 1 1 d . . . . .
H34A H 0.401838 0.296888 0.301303 0.049 Uiso 1 1 calc R U . . .
H34B H 0.496017 0.282594 0.321391 0.049 Uiso 1 1 calc R U . . .
H34C H 0.461176 0.371715 0.309016 0.049 Uiso 1 1 calc R U . . .
C35 C 0.51634(19) 0.1880(2) 0.4572(2) 0.0230(7) Uani 1 1 d . . . . .
H35A H 0.509434 0.136823 0.485459 0.028 Uiso 1 1 calc R U . . .
H35B H 0.513635 0.175828 0.397615 0.028 Uiso 1 1 calc R U . . .
C36 C 0.5978(2) 0.2203(3) 0.4938(3) 0.0411(10) Uani 1 1 d . . . . .
H36A H 0.606489 0.269841 0.464841 0.062 Uiso 1 1 calc R U . . .
H36B H 0.638063 0.180664 0.487237 0.062 Uiso 1 1 calc R U . . .
H36C H 0.601853 0.231616 0.553182 0.062 Uiso 1 1 calc R U . . .
N4 N 0.94751(19) 0.2531(2) -0.0362(2) 0.0376(8) Uani 1 1 d . . . . .
C40 C 1.0890(3) 0.2405(4) -0.0591(5) 0.0667(16) Uani 1 1 d . . . . .
H40D H 1.076073 0.191644 -0.092373 0.100 Uiso 0.5 1 calc R U P A 2
H40E H 1.144292 0.237810 -0.028165 0.100 Uiso 0.5 1 calc R U P A 2
H40F H 1.082246 0.287201 -0.096086 0.100 Uiso 0.5 1 calc R U P A 2
H40A H 1.109(8) 0.236(9) -0.111(10) 0.100 Uiso 0.5 1 d . U P B 1
H40B H 1.102(9) 0.204(9) -0.017(10) 0.100 Uiso 0.5 1 d . U P C 1
H40C H 1.104(9) 0.298(10) -0.048(9) 0.100 Uiso 0.5 1 d . U P D 1
C37 C 0.8650(5) 0.2612(9) -0.0836(6) 0.071(4) Uani 0.5 1 d . . P E 1
H37A H 0.852089 0.216569 -0.123899 0.085 Uiso 0.5 1 calc R U P E 1
H37B H 0.858950 0.312205 -0.115172 0.085 Uiso 0.5 1 calc R U P E 1
C38 C 0.8060(7) 0.2600(9) -0.0205(8) 0.057(2) Uani 0.5 1 d . . P E 1
H38A H 0.754676 0.283113 -0.047653 0.085 Uiso 0.5 1 calc R U P E 1
H38B H 0.828873 0.291460 0.029159 0.085 Uiso 0.5 1 calc R U P E 1
H38C H 0.798069 0.204567 -0.004159 0.085 Uiso 0.5 1 calc R U P E 1
C39 C 1.0001(5) 0.2412(5) -0.0993(6) 0.043(2) Uani 0.5 1 d . . P E 1
H39A H 0.989533 0.284880 -0.141006 0.052 Uiso 0.5 1 calc R U P E 1
H39B H 0.985853 0.189939 -0.128933 0.052 Uiso 0.5 1 calc R U P E 1
C41 C 0.9749(5) 0.3205(5) 0.0211(5) 0.0391(19) Uani 0.5 1 d . . P E 1
H41A H 1.029679 0.309146 0.052061 0.047 Uiso 0.5 1 calc R U P E 1
H41B H 0.940307 0.323997 0.062329 0.047 Uiso 0.5 1 calc R U P E 1
C42 C 0.9742(14) 0.4009(12) -0.0225(11) 0.060(5) Uani 0.5 1 d . . P E 1
H42A H 1.013976 0.400563 -0.057513 0.090 Uiso 0.5 1 calc R U P E 1
H42B H 0.986985 0.443527 0.019313 0.090 Uiso 0.5 1 calc R U P E 1
H42C H 0.921379 0.410518 -0.057283 0.090 Uiso 0.5 1 calc R U P E 1
C43 C 0.9576(7) 0.1776(6) 0.0224(7) 0.062(2) Uani 0.5 1 d . . P E 1
H43A H 0.918241 0.181328 0.058564 0.075 Uiso 0.5 1 calc R U P E 1
H43B H 1.011210 0.179680 0.059134 0.075 Uiso 0.5 1 calc R U P E 1
C44 C 0.9473(9) 0.0921(8) -0.0233(10) 0.062(2) Uani 0.5 1 d . . P E 1
H44A H 0.896770 0.090861 -0.064206 0.093 Uiso 0.5 1 calc R U P E 1
H44B H 0.947466 0.049689 0.018069 0.093 Uiso 0.5 1 calc R U P E 1
H44C H 0.991378 0.083388 -0.051828 0.093 Uiso 0.5 1 calc R U P E 1
C37A C 0.8998(5) 0.2711(7) 0.0314(6) 0.057(2) Uani 0.5 1 d . . P E 2
H37C H 0.927298 0.313859 0.068376 0.068 Uiso 0.5 1 calc R U P E 2
H37D H 0.898821 0.222514 0.065749 0.068 Uiso 0.5 1 calc R U P E 2
C38A C 0.8092(7) 0.2991(7) -0.0059(11) 0.068(4) Uani 0.5 1 d . . P E 2
H38D H 0.796066 0.289052 -0.066125 0.102 Uiso 0.5 1 calc R U P E 2
H38E H 0.803847 0.356424 0.004545 0.102 Uiso 0.5 1 calc R U P E 2
H38F H 0.772830 0.268718 0.021125 0.102 Uiso 0.5 1 calc R U P E 2
C39A C 1.0309(4) 0.2482(5) 0.0051(5) 0.0378(18) Uani 0.5 1 d . . P E 2
H39C H 1.038604 0.201233 0.042800 0.045 Uiso 0.5 1 calc R U P E 2
H39D H 1.045332 0.296745 0.039653 0.045 Uiso 0.5 1 calc R U P E 2
C41A C 0.9352(6) 0.3261(6) -0.0985(6) 0.054(3) Uani 0.5 1 d . . P E 2
H41C H 0.962189 0.313829 -0.144812 0.064 Uiso 0.5 1 calc R U P E 2
H41D H 0.877664 0.331564 -0.122585 0.064 Uiso 0.5 1 calc R U P E 2
C42A C 0.9658(13) 0.4049(13) -0.0607(11) 0.063(5) Uani 0.5 1 d . . P E 2
H42D H 0.954648 0.446926 -0.103305 0.094 Uiso 0.5 1 calc R U P E 2
H42E H 1.023401 0.401248 -0.039289 0.094 Uiso 0.5 1 calc R U P E 2
H42F H 0.939408 0.418007 -0.014931 0.094 Uiso 0.5 1 calc R U P E 2
C43A C 0.9149(8) 0.1831(7) -0.0858(6) 0.066(3) Uani 0.5 1 d . . P E 2
H43C H 0.948879 0.171008 -0.126084 0.079 Uiso 0.5 1 calc R U P E 2
H43D H 0.861096 0.196521 -0.118045 0.079 Uiso 0.5 1 calc R U P E 2
C44A C 0.9094(9) 0.1100(8) -0.0346(9) 0.066(4) Uani 0.5 1 d . . P E 2
H44D H 0.913323 0.062055 -0.067924 0.099 Uiso 0.5 1 calc R U P E 2
H44E H 0.858364 0.109903 -0.016859 0.099 Uiso 0.5 1 calc R U P E 2
H44F H 0.953020 0.110229 0.014672 0.099 Uiso 0.5 1 calc R U P E 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
Ni1 S1 2.1389(9) . ?
Ni1 S2 2.2058(9) . ?
Ni1 O1 1.865(2) . ?
Ni1 N1 1.896(3) . ?
S1 C1 1.738(3) . ?
S2 H2 1.2000 . ?
O1 C13 1.300(3) . ?
O2 C12 1.375(4) . ?
O2 C14 1.434(4) . ?
N1 C6 1.439(4) . ?
N1 C7 1.310(4) . ?
C1 C2 1.406(5) . ?
C1 C6 1.409(4) . ?
C2 H2A 0.9500 . ?
C2 C3 1.374(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.416(4) . ?
C8 C9 1.434(4) . ?
C8 C13 1.411(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.350(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.409(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(4) . ?
C12 C13 1.432(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Ni2 S3 2.1354(10) . ?
Ni2 S4 2.2010(11) . ?
Ni2 O3 1.859(2) . ?
Ni2 N2 1.902(3) . ?
S3 C15 1.738(4) . ?
S4 H4A 1.2000 . ?
O3 C27 1.305(4) . ?
O4 C26 1.370(4) . ?
O4 C28 1.420(4) . ?
N2 C20 1.437(4) . ?
N2 C21 1.309(4) . ?
C15 C16 1.394(5) . ?
C15 C20 1.411(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.426(5) . ?
C22 C23 1.429(5) . ?
C22 C27 1.406(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.357(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.407(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.374(5) . ?
C26 C27 1.432(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N3 C29 1.517(4) . ?
N3 C31 1.517(4) . ?
N3 C33 1.525(4) . ?
N3 C35 1.520(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.511(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.507(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.497(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.503(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N4 C37 1.474(10) . ?
N4 C39 1.522(8) . ?
N4 C41 1.478(8) . ?
N4 C43 1.572(11) . ?
N4 C37A 1.540(10) . ?
N4 C39A 1.453(8) . ?
N4 C41A 1.576(9) . ?
N4 C43A 1.466(9) . ?
C40 H40D 0.9800 . ?
C40 H40E 0.9800 . ?
C40 H40F 0.9800 . ?
C40 H40A 0.98(16) . ?
C40 H40B 0.91(16) . ?
C40 H40C 1.00(16) . ?
C40 C39 1.532(11) . ?
C40 C39A 1.601(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.593(15) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.520(19) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.605(16) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C38A 1.617(15) . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C41A C42A 1.50(3) . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C43A C44A 1.495(18) . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ni1 S2 89.13(3) . . ?
O1 Ni1 S1 174.78(7) . . ?
O1 Ni1 S2 85.90(7) . . ?
O1 Ni1 N1 95.64(10) . . ?
N1 Ni1 S1 89.40(8) . . ?
N1 Ni1 S2 177.13(8) . . ?
C1 S1 Ni1 99.05(11) . . ?
Ni1 S2 H2 109.5 . . ?
C13 O1 Ni1 126.58(19) . . ?
C12 O2 C14 117.3(2) . . ?
C6 N1 Ni1 118.4(2) . . ?
C7 N1 Ni1 123.0(2) . . ?
C7 N1 C6 118.3(3) . . ?
C2 C1 S1 122.9(3) . . ?
C2 C1 C6 119.0(3) . . ?
C6 C1 S1 118.1(2) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2A 120.0 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.5(3) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 N1 114.8(3) . . ?
C5 C6 N1 124.9(3) . . ?
C5 C6 C1 120.3(3) . . ?
N1 C7 H7 116.5 . . ?
N1 C7 C8 126.9(3) . . ?
C8 C7 H7 116.5 . . ?
C7 C8 C9 117.6(3) . . ?
C13 C8 C7 122.3(3) . . ?
C13 C8 C9 120.1(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
O2 C12 C13 114.0(3) . . ?
C11 C12 O2 124.5(3) . . ?
C11 C12 C13 121.5(3) . . ?
O1 C13 C8 124.4(3) . . ?
O1 C13 C12 118.7(3) . . ?
C8 C13 C12 116.9(3) . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S3 Ni2 S4 89.04(4) . . ?
O3 Ni2 S3 174.24(8) . . ?
O3 Ni2 S4 85.81(8) . . ?
O3 Ni2 N2 95.57(11) . . ?
N2 Ni2 S3 89.70(8) . . ?
N2 Ni2 S4 176.73(9) . . ?
C15 S3 Ni2 98.78(12) . . ?
Ni2 S4 H4A 109.5 . . ?
C27 O3 Ni2 127.5(2) . . ?
C26 O4 C28 115.7(3) . . ?
C20 N2 Ni2 118.2(2) . . ?
C21 N2 Ni2 123.6(2) . . ?
C21 N2 C20 118.2(3) . . ?
C16 C15 S3 121.9(3) . . ?
C16 C15 C20 119.5(3) . . ?
C20 C15 S3 118.6(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 N2 114.7(3) . . ?
C19 C20 N2 126.3(3) . . ?
C19 C20 C15 119.0(3) . . ?
N2 C21 H21 116.8 . . ?
N2 C21 C22 126.5(3) . . ?
C22 C21 H21 116.8 . . ?
C21 C22 C23 117.7(3) . . ?
C27 C22 C21 122.6(3) . . ?
C27 C22 C23 119.7(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
O4 C26 C25 125.2(3) . . ?
O4 C26 C27 114.1(3) . . ?
C25 C26 C27 120.7(3) . . ?
O3 C27 C22 124.1(3) . . ?
O3 C27 C26 117.7(3) . . ?
C22 C27 C26 118.2(3) . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 N3 C31 110.9(2) . . ?
C29 N3 C33 106.1(2) . . ?
C29 N3 C35 111.3(2) . . ?
C31 N3 C33 111.8(2) . . ?
C31 N3 C35 105.6(2) . . ?
C35 N3 C33 111.2(2) . . ?
N3 C29 H29A 108.4 . . ?
N3 C29 H29B 108.4 . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 N3 115.5(3) . . ?
C30 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 H31A 108.4 . . ?
N3 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 N3 115.4(3) . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 H33A 108.7 . . ?
N3 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 N3 114.4(3) . . ?
C34 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 H35A 108.4 . . ?
N3 C35 H35B 108.4 . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 N3 115.5(3) . . ?
C36 C35 H35A 108.4 . . ?
C36 C35 H35B 108.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 N4 C39 107.2(6) . . ?
C37 N4 C41 114.1(7) . . ?
C37 N4 C43 111.6(7) . . ?
C39 N4 C43 107.8(6) . . ?
C41 N4 C39 112.1(5) . . ?
C41 N4 C43 104.0(5) . . ?
C37A N4 C41A 107.2(6) . . ?
C39A N4 C37A 107.3(5) . . ?
C39A N4 C41A 109.3(5) . . ?
C39A N4 C43A 116.1(7) . . ?
C43A N4 C37A 110.9(6) . . ?
C43A N4 C41A 105.8(6) . . ?
H40D C40 H40E 109.5 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?
H40A C40 H40B 123(10) . . ?
H40A C40 H40C 97(10) . . ?
H40B C40 H40C 119(10) . . ?
C39 C40 H40A 97(8) . . ?
C39 C40 H40B 113(9) . . ?
C39 C40 H40C 105(9) . . ?
C39A C40 H40D 109.5 . . ?
C39A C40 H40E 109.5 . . ?
C39A C40 H40F 109.5 . . ?
N4 C37 H37A 109.8 . . ?
N4 C37 H37B 109.8 . . ?
N4 C37 C38 109.2(8) . . ?
H37A C37 H37B 108.3 . . ?
C38 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 C40 112.9(6) . . ?
N4 C39 H39A 109.0 . . ?
N4 C39 H39B 109.0 . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
N4 C41 H41A 108.8 . . ?
N4 C41 H41B 108.8 . . ?
N4 C41 C42 113.8(9) . . ?
H41A C41 H41B 107.7 . . ?
C42 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N4 C43 H43A 108.3 . . ?
N4 C43 H43B 108.3 . . ?
N4 C43 C44 116.1(9) . . ?
H43A C43 H43B 107.4 . . ?
C44 C43 H43A 108.3 . . ?
C44 C43 H43B 108.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N4 C37A H37C 108.9 . . ?
N4 C37A H37D 108.9 . . ?
N4 C37A C38A 113.5(8) . . ?
H37C C37A H37D 107.7 . . ?
C38A C37A H37C 108.9 . . ?
C38A C37A H37D 108.9 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
N4 C39A C40 112.8(6) . . ?
N4 C39A H39C 109.0 . . ?
N4 C39A H39D 109.0 . . ?
C40 C39A H39C 109.0 . . ?
C40 C39A H39D 109.0 . . ?
H39C C39A H39D 107.8 . . ?
N4 C41A H41C 108.5 . . ?
N4 C41A H41D 108.5 . . ?
H41C C41A H41D 107.5 . . ?
C42A C41A N4 115.0(9) . . ?
C42A C41A H41C 108.5 . . ?
C42A C41A H41D 108.5 . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
C41A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
N4 C43A H43C 108.9 . . ?
N4 C43A H43D 108.9 . . ?
N4 C43A C44A 113.5(8) . . ?
H43C C43A H43D 107.7 . . ?
C44A C43A H43C 108.9 . . ?
C44A C43A H43D 108.9 . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 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 -179.2(3) . . . . ?
Ni1 S1 C1 C6 1.0(3) . . . . ?
Ni1 O1 C13 C8 -6.0(4) . . . . ?
Ni1 O1 C13 C12 174.6(2) . . . . ?
Ni1 N1 C6 C1 4.6(3) . . . . ?
Ni1 N1 C6 C5 -176.2(2) . . . . ?
Ni1 N1 C7 C8 6.1(4) . . . . ?
S1 Ni1 N1 C6 -3.2(2) . . . . ?
S1 Ni1 N1 C7 170.9(2) . . . . ?
S1 C1 C2 C3 -179.8(3) . . . . ?
S1 C1 C6 N1 -3.5(4) . . . . ?
S1 C1 C6 C5 177.3(2) . . . . ?
S2 Ni1 O1 C13 -166.8(2) . . . . ?
O1 Ni1 N1 C6 175.4(2) . . . . ?
O1 Ni1 N1 C7 -10.5(2) . . . . ?
O2 C12 C13 O1 4.9(4) . . . . ?
O2 C12 C13 C8 -174.6(3) . . . . ?
N1 Ni1 O1 C13 10.7(3) . . . . ?
N1 C7 C8 C9 -178.5(3) . . . . ?
N1 C7 C8 C13 2.2(5) . . . . ?
C1 C2 C3 C4 2.0(6) . . . . ?
C2 C1 C6 N1 176.8(3) . . . . ?
C2 C1 C6 C5 -2.5(5) . . . . ?
C2 C3 C4 C5 -1.4(6) . . . . ?
C3 C4 C5 C6 -1.2(5) . . . . ?
C4 C5 C6 N1 -176.1(3) . . . . ?
C4 C5 C6 C1 3.1(5) . . . . ?
C6 N1 C7 C8 -179.8(3) . . . . ?
C6 C1 C2 C3 -0.1(5) . . . . ?
C7 N1 C6 C1 -169.8(3) . . . . ?
C7 N1 C6 C5 9.5(4) . . . . ?
C7 C8 C9 C10 179.8(3) . . . . ?
C7 C8 C13 O1 -2.4(5) . . . . ?
C7 C8 C13 C12 177.0(3) . . . . ?
C8 C9 C10 C11 1.8(5) . . . . ?
C9 C8 C13 O1 178.3(3) . . . . ?
C9 C8 C13 C12 -2.2(4) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
C10 C11 C12 O2 175.2(3) . . . . ?
C10 C11 C12 C13 -4.0(5) . . . . ?
C11 C12 C13 O1 -175.8(3) . . . . ?
C11 C12 C13 C8 4.7(4) . . . . ?
C13 C8 C9 C10 -1.0(5) . . . . ?
C14 O2 C12 C11 6.0(4) . . . . ?
C14 O2 C12 C13 -174.7(3) . . . . ?
Ni2 S3 C15 C16 -179.7(3) . . . . ?
Ni2 S3 C15 C20 1.4(3) . . . . ?
Ni2 O3 C27 C22 0.6(4) . . . . ?
Ni2 O3 C27 C26 -178.2(2) . . . . ?
Ni2 N2 C20 C15 -0.8(3) . . . . ?
Ni2 N2 C20 C19 178.5(3) . . . . ?
Ni2 N2 C21 C22 -1.5(4) . . . . ?
S3 C15 C16 C17 -178.1(3) . . . . ?
S3 C15 C20 N2 -0.6(4) . . . . ?
S3 C15 C20 C19 -180.0(3) . . . . ?
S4 Ni2 O3 C27 173.4(3) . . . . ?
O4 C26 C27 O3 -0.1(4) . . . . ?
O4 C26 C27 C22 -179.0(3) . . . . ?
N2 Ni2 O3 C27 -3.7(3) . . . . ?
N2 C21 C22 C23 179.2(3) . . . . ?
N2 C21 C22 C27 -3.0(5) . . . . ?
C15 C16 C17 C18 -1.5(6) . . . . ?
C16 C15 C20 N2 -179.4(3) . . . . ?
C16 C15 C20 C19 1.1(5) . . . . ?
C16 C17 C18 C19 0.4(6) . . . . ?
C17 C18 C19 C20 1.5(5) . . . . ?
C18 C19 C20 N2 178.4(3) . . . . ?
C18 C19 C20 C15 -2.2(5) . . . . ?
C20 N2 C21 C22 178.7(3) . . . . ?
C20 C15 C16 C17 0.7(5) . . . . ?
C21 N2 C20 C15 179.0(3) . . . . ?
C21 N2 C20 C19 -1.7(5) . . . . ?
C21 C22 C23 C24 178.2(3) . . . . ?
C21 C22 C27 O3 3.5(5) . . . . ?
C21 C22 C27 C26 -177.7(3) . . . . ?
C22 C23 C24 C25 -0.8(5) . . . . ?
C23 C22 C27 O3 -178.7(3) . . . . ?
C23 C22 C27 C26 0.1(4) . . . . ?
C23 C24 C25 C26 0.9(5) . . . . ?
C24 C25 C26 O4 178.4(3) . . . . ?
C24 C25 C26 C27 -0.6(5) . . . . ?
C25 C26 C27 O3 178.9(3) . . . . ?
C25 C26 C27 C22 0.1(5) . . . . ?
C27 C22 C23 C24 0.2(5) . . . . ?
C28 O4 C26 C25 1.4(5) . . . . ?
C28 O4 C26 C27 -179.6(3) . . . . ?
C29 N3 C31 C32 58.8(4) . . . . ?
C29 N3 C33 C34 -177.4(3) . . . . ?
C29 N3 C35 C36 -60.3(4) . . . . ?
C31 N3 C29 C30 57.9(4) . . . . ?
C31 N3 C33 C34 -56.4(4) . . . . ?
C31 N3 C35 C36 179.2(3) . . . . ?
C33 N3 C29 C30 179.5(3) . . . . ?
C33 N3 C31 C32 -59.4(4) . . . . ?
C33 N3 C35 C36 57.7(4) . . . . ?
C35 N3 C29 C30 -59.4(4) . . . . ?
C35 N3 C31 C32 179.5(3) . . . . ?
C35 N3 C33 C34 61.4(4) . . . . ?
C37 N4 C39 C40 174.1(8) . . . . ?
C37 N4 C41 C42 -60.9(13) . . . . ?
C37 N4 C43 C44 67.0(11) . . . . ?
C39 N4 C37 C38 171.2(9) . . . . ?
C39 N4 C41 C42 61.1(12) . . . . ?
C39 N4 C43 C44 -50.4(11) . . . . ?
C41 N4 C37 C38 -64.1(12) . . . . ?
C41 N4 C39 C40 48.2(8) . . . . ?
C41 N4 C43 C44 -169.6(9) . . . . ?
C43 N4 C37 C38 53.3(12) . . . . ?
C43 N4 C39 C40 -65.7(8) . . . . ?
C43 N4 C41 C42 177.3(12) . . . . ?
C37A N4 C39A C40 -172.9(7) . . . . ?
C37A N4 C41A C42A 62.5(12) . . . . ?
C37A N4 C43A C44A -54.9(12) . . . . ?
C39A N4 C37A C38A 166.3(8) . . . . ?
C39A N4 C41A C42A -53.5(12) . . . . ?
C39A N4 C43A C44A 67.8(12) . . . . ?
C41A N4 C37A C38A 49.0(10) . . . . ?
C41A N4 C39A C40 -56.9(8) . . . . ?
C41A N4 C43A C44A -170.8(10) . . . . ?
C43A N4 C37A C38A -66.0(10) . . . . ?
C43A N4 C39A C40 62.6(8) . . . . ?
C43A N4 C41A C42A -179.2(12) . . . . ?

_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_1tBu
_audit_block_doi                 10.5517/ccdc.csd.cc2j6h8j
_database_code_depnum_ccdc_archive 'CCDC 2329937'
loop_
_audit_author_name
_audit_author_address
'Kuntal Pal'
;University of Calcutta
India
;
_audit_update_record             
;
2024-01-31 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
_audit_creation_date             2024-01-31
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H50 N2 Ni2 O2 S2'
_chemical_formula_sum            'C42 H50 N2 Ni2 O2 S2'
_chemical_formula_weight         796.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   21.803(6)
_cell_length_b                   21.803(6)
_cell_length_c                   50.500(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     20789(12)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    9459
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.22
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.5368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1033 before and 0.0841 after correction.
The Ratio of minimum to maximum transmission is 0.7209.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             7560
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            84259
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.239
_diffrn_reflns_theta_max         25.239
_diffrn_reflns_theta_min         2.420
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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           20.0
_diffrn_source_power             1.0
_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                5993
_reflns_number_total             8307
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.147
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         8307
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0857
_refine_ls_restrained_S_all      1.058
_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)+(0.0884P)²+322.0952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2122
_refine_ls_wR_factor_ref         0.2425
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C39-C40 \\sim C39-C40A
 with sigma of 0.02
 C39-C41 \\sim C39-C41A
 with sigma of 0.02
 C39-C42 \\sim C39-C42A
 with sigma of 0.02
2. Restrained planarity
 C22, C23, C24, C25, C26, C27
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(C39) = Uanis(C40A) = Uanis(C40) = Uanis(C41) = Uanis(C42) = Uanis(C41A) =
Uanis(C42A)
Uanis(C22) = Uanis(C23) = Uanis(C24) = Uanis(C25) = Uanis(C26) = Uanis(C27)
Uanis(C21) = Uanis(C22)
4. Others
 Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C41A)=Sof(H41D)=Sof(H41E)=
 Sof(H41F)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(1)
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C11(H11), C22(H22), C24(H24),
 C25(H25), C26(H26), C28(H28), C32(H32), C34(H34)
5.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C40A(H40D,H40E,H40F), C41A(H41D,H41E,H41F), C42A(H42D,
 H42E,H42F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.61242(4) 0.71948(5) 0.53866(2) 0.0477(3) Uani 1 1 d . . . . .
Ni2 Ni 0.60048(5) 0.65447(5) 0.49115(2) 0.0517(3) Uani 1 1 d . . . . .
S1 S 0.53042(10) 0.61085(11) 0.52525(4) 0.0630(5) Uani 1 1 d . . . . .
S2 S 0.57864(10) 0.74283(11) 0.50118(3) 0.0584(5) Uani 1 1 d . . . . .
O O 0.6349(2) 0.6904(2) 0.56983(8) 0.0475(10) Uani 1 1 d . . . . .
O1 O 0.6510(2) 0.6927(2) 0.46005(8) 0.0524(11) Uani 1 1 d . . . . .
N1 N 0.6837(3) 0.8153(3) 0.54178(10) 0.0465(12) Uani 1 1 d . . . . .
N2 N 0.6196(3) 0.5787(3) 0.49310(12) 0.0607(16) Uani 1 1 d . . . . .
C1 C 0.6516(4) 0.8303(4) 0.49675(13) 0.0542(17) Uani 1 1 d . . . . .
C2 C 0.6602(5) 0.8691(4) 0.47408(14) 0.070(2) Uani 1 1 d . . . . .
H2 H 0.628626 0.848947 0.460079 0.084 Uiso 1 1 calc R U . . .
C3 C 0.7150(6) 0.9370(5) 0.47215(16) 0.085(3) Uani 1 1 d . . . . .
H3 H 0.721394 0.962949 0.456771 0.102 Uiso 1 1 calc R U . . .
C4 C 0.7608(6) 0.9667(5) 0.49311(18) 0.088(3) Uani 1 1 d . . . . .
H4 H 0.797656 1.013267 0.491799 0.106 Uiso 1 1 calc R U . . .
C5 C 0.7533(5) 0.9292(4) 0.51610(15) 0.070(2) Uani 1 1 d . . . . .
H5 H 0.785350 0.949991 0.529940 0.084 Uiso 1 1 calc R U . . .
C6 C 0.6973(4) 0.8597(3) 0.51836(13) 0.0556(18) Uani 1 1 d . . . . .
C7 C 0.7204(4) 0.8419(4) 0.56306(13) 0.0549(17) Uani 1 1 d . . . . .
H7 H 0.749517 0.890822 0.563348 0.066 Uiso 1 1 calc R U . . .
C8 C 0.7216(4) 0.8052(3) 0.58590(12) 0.0482(15) Uani 1 1 d . . . . .
C9 C 0.7670(4) 0.8454(4) 0.60698(13) 0.0560(17) Uani 1 1 d . . . . .
H9 H 0.793017 0.894464 0.605412 0.067 Uiso 1 1 calc R U . . .
C10 C 0.7741(4) 0.8144(4) 0.62977(14) 0.0572(17) Uani 1 1 d . . . . .
C11 C 0.7331(4) 0.7392(4) 0.63096(13) 0.0519(16) Uani 1 1 d . . . . .
H11 H 0.737266 0.717273 0.646112 0.062 Uiso 1 1 calc R U . . .
C12 C 0.6880(3) 0.6965(3) 0.61152(12) 0.0465(14) Uani 1 1 d . . . . .
C13 C 0.6792(3) 0.7295(3) 0.58818(11) 0.0432(14) Uani 1 1 d . . . . .
C14 C 0.8196(4) 0.8535(4) 0.65370(15) 0.066(2) Uani 1 1 d . . . . .
C15 C 0.8608(7) 0.9329(5) 0.6493(2) 0.118(4) Uani 1 1 d . . . . .
H15A H 0.898417 0.944315 0.636915 0.177 Uiso 1 1 calc R U . . .
H15B H 0.880313 0.956406 0.665803 0.177 Uiso 1 1 calc R U . . .
H15C H 0.829662 0.948231 0.642347 0.177 Uiso 1 1 calc R U . . .
C16 C 0.7709(5) 0.8375(6) 0.67828(16) 0.090(3) Uani 1 1 d . . . . .
H16A H 0.735099 0.849583 0.674398 0.135 Uiso 1 1 calc R U . . .
H16B H 0.798698 0.865029 0.693063 0.135 Uiso 1 1 calc R U . . .
H16C H 0.748770 0.788047 0.682535 0.135 Uiso 1 1 calc R U . . .
C17 C 0.8717(5) 0.8273(6) 0.6598(2) 0.096(3) Uani 1 1 d . . . . .
H17A H 0.845776 0.777793 0.664076 0.144 Uiso 1 1 calc R U . . .
H17B H 0.900881 0.853264 0.674620 0.144 Uiso 1 1 calc R U . . .
H17C H 0.901081 0.834623 0.644650 0.144 Uiso 1 1 calc R U . . .
C18 C 0.6475(4) 0.6152(4) 0.61404(14) 0.0595(19) Uani 1 1 d . . . . .
C19 C 0.5678(4) 0.5875(5) 0.61482(16) 0.081(3) Uani 1 1 d . . . . .
H19A H 0.556505 0.605687 0.630225 0.121 Uiso 1 1 calc R U . . .
H19B H 0.542879 0.536683 0.615502 0.121 Uiso 1 1 calc R U . . .
H19C H 0.553998 0.602679 0.599206 0.121 Uiso 1 1 calc R U . . .
C20 C 0.6680(5) 0.5836(4) 0.59109(17) 0.073(2) Uani 1 1 d . . . . .
H20A H 0.655195 0.596329 0.574646 0.110 Uiso 1 1 calc R U . . .
H20B H 0.643547 0.532969 0.592747 0.110 Uiso 1 1 calc R U . . .
H20C H 0.718176 0.601645 0.591422 0.110 Uiso 1 1 calc R U . . .
C21 C 0.6686(5) 0.5913(4) 0.63975(16) 0.0864(12) Uani 1 1 d . . . . .
H21A H 0.719266 0.615191 0.641127 0.130 Uiso 1 1 calc R U . . .
H21B H 0.650072 0.541101 0.639222 0.130 Uiso 1 1 calc R U . . .
H21C H 0.649494 0.602993 0.654808 0.130 Uiso 1 1 calc R U . . .
C22 C 0.5149(5) 0.4949(4) 0.55381(17) 0.0864(12) Uani 1 1 d . . . . .
H22 H 0.483464 0.499894 0.564824 0.104 Uiso 1 1 calc R U . . .
C23 C 0.5493(5) 0.5426(4) 0.53313(17) 0.0864(12) Uani 1 1 d . . . . .
C24 C 0.5288(5) 0.4405(4) 0.55745(17) 0.0864(12) Uani 1 1 d . . . . .
H24 H 0.504005 0.406566 0.570349 0.104 Uiso 1 1 calc R U . . .
C25 C 0.5786(5) 0.4353(4) 0.54245(17) 0.0864(12) Uani 1 1 d . . . . .
H25 H 0.590266 0.400586 0.546247 0.104 Uiso 1 1 calc R U . . .
C26 C 0.6105(5) 0.4806(4) 0.52219(17) 0.0864(12) Uani 1 1 d . . . . .
H26 H 0.643286 0.475960 0.511887 0.104 Uiso 1 1 calc R U . . .
C27 C 0.5954(5) 0.5345(4) 0.51624(17) 0.0864(12) Uani 1 1 d . . . . .
C28 C 0.6497(4) 0.5637(4) 0.47382(16) 0.065(2) Uani 1 1 d . . . . .
H28 H 0.658100 0.526495 0.476806 0.078 Uiso 1 1 calc R U . . .
C29 C 0.6707(4) 0.5970(4) 0.44920(13) 0.0550(17) Uani 1 1 d . . . . .
C30 C 0.6694(3) 0.6597(4) 0.44267(13) 0.0508(16) Uani 1 1 d . . . . .
C31 C 0.6889(4) 0.6878(4) 0.41621(13) 0.0538(16) Uani 1 1 d . . . . .
C32 C 0.7057(4) 0.6497(4) 0.39823(15) 0.0619(18) Uani 1 1 d . . . . .
H32 H 0.717224 0.667081 0.381050 0.074 Uiso 1 1 calc R U . . .
C33 C 0.7065(4) 0.5873(4) 0.40409(16) 0.067(2) Uani 1 1 d . . . . .
C34 C 0.6905(4) 0.5633(4) 0.42991(17) 0.066(2) Uani 1 1 d . . . . .
H34 H 0.692886 0.523395 0.434735 0.080 Uiso 1 1 calc R U . . .
C35 C 0.6871(4) 0.7546(4) 0.40774(14) 0.0584(18) Uani 1 1 d . . . . .
C36 C 0.7060(6) 0.7730(5) 0.37851(17) 0.088(3) Uani 1 1 d . . . . .
H36A H 0.751543 0.777874 0.375042 0.132 Uiso 1 1 calc R U . . .
H36B H 0.707458 0.816750 0.374526 0.132 Uiso 1 1 calc R U . . .
H36C H 0.670930 0.735913 0.367646 0.132 Uiso 1 1 calc R U . . .
C37 C 0.7417(5) 0.8176(4) 0.42421(17) 0.075(2) Uani 1 1 d . . . . .
H37A H 0.731257 0.807578 0.442703 0.113 Uiso 1 1 calc R U . . .
H37B H 0.739700 0.859280 0.419605 0.113 Uiso 1 1 calc R U . . .
H37C H 0.788284 0.825312 0.420625 0.113 Uiso 1 1 calc R U . . .
C38 C 0.6119(4) 0.7437(4) 0.41150(16) 0.069(2) Uani 1 1 d . . . . .
H38A H 0.578592 0.703355 0.401413 0.104 Uiso 1 1 calc R U . . .
H38B H 0.611083 0.785083 0.405515 0.104 Uiso 1 1 calc R U . . .
H38C H 0.599301 0.735902 0.429907 0.104 Uiso 1 1 calc R U . . .
C39 C 0.7202(6) 0.5456(6) 0.3824(2) 0.106(2) Uani 1 1 d D . . . .
C40 C 0.7640(13) 0.5936(12) 0.3587(4) 0.106(2) Uani 0.468(14) 1 d D . P A 1
H40A H 0.732324 0.594418 0.345671 0.159 Uiso 0.468(14) 1 calc R U P A 1
H40B H 0.791415 0.574925 0.350894 0.159 Uiso 0.468(14) 1 calc R U P A 1
H40C H 0.795058 0.640781 0.364948 0.159 Uiso 0.468(14) 1 calc R U P A 1
C41 C 0.7740(14) 0.5242(15) 0.3940(5) 0.106(2) Uani 0.468(14) 1 d D . P A 1
H41A H 0.820156 0.565548 0.395251 0.159 Uiso 0.468(14) 1 calc R U P A 1
H41B H 0.776028 0.490198 0.382515 0.159 Uiso 0.468(14) 1 calc R U P A 1
H41C H 0.758571 0.503954 0.411270 0.159 Uiso 0.468(14) 1 calc R U P A 1
C42 C 0.6502(10) 0.4769(11) 0.3779(6) 0.106(2) Uani 0.468(14) 1 d D . P A 1
H42A H 0.654949 0.451938 0.363102 0.159 Uiso 0.468(14) 1 calc R U P A 1
H42B H 0.613402 0.487685 0.374368 0.159 Uiso 0.468(14) 1 calc R U P A 1
H42C H 0.638410 0.447812 0.393471 0.159 Uiso 0.468(14) 1 calc R U P A 1
C40A C 0.7896(10) 0.5983(11) 0.3667(4) 0.106(2) Uani 0.532(14) 1 d D . P A 2
H40D H 0.789510 0.641625 0.363252 0.159 Uiso 0.532(14) 1 calc R U P A 2
H40E H 0.790895 0.577110 0.350181 0.159 Uiso 0.532(14) 1 calc R U P A 2
H40F H 0.830444 0.608285 0.377029 0.159 Uiso 0.532(14) 1 calc R U P A 2
C41A C 0.7354(14) 0.4880(11) 0.3938(4) 0.106(2) Uani 0.532(14) 1 d D . P A 2
H41D H 0.770214 0.508351 0.407630 0.159 Uiso 0.532(14) 1 calc R U P A 2
H41E H 0.752817 0.470581 0.379992 0.159 Uiso 0.532(14) 1 calc R U P A 2
H41F H 0.692460 0.449588 0.400936 0.159 Uiso 0.532(14) 1 calc R U P A 2
C42A C 0.6594(11) 0.5193(13) 0.3623(4) 0.106(2) Uani 0.532(14) 1 d D . P A 2
H42D H 0.614973 0.492629 0.371367 0.159 Uiso 0.532(14) 1 calc R U P A 2
H42E H 0.664300 0.489652 0.349433 0.159 Uiso 0.532(14) 1 calc R U P A 2
H42F H 0.660825 0.559107 0.353585 0.159 Uiso 0.532(14) 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
Ni1 Ni2 2.7323(13) . ?
Ni1 S1 2.243(2) . ?
Ni1 S2 2.1817(19) . ?
Ni1 O 1.853(4) . ?
Ni1 N1 1.886(6) . ?
Ni2 S1 2.180(2) . ?
Ni2 S2 2.261(2) . ?
Ni2 O1 1.859(5) . ?
Ni2 N2 1.899(6) . ?
S1 C23 1.777(10) . ?
S2 C1 1.784(8) . ?
O C13 1.302(7) . ?
O1 C30 1.318(8) . ?
N1 C6 1.462(8) . ?
N1 C7 1.292(9) . ?
N2 C27 1.437(10) . ?
N2 C28 1.302(10) . ?
C1 C2 1.380(9) . ?
C1 C6 1.398(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.363(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.396(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.410(9) . ?
C8 C9 1.420(9) . ?
C8 C13 1.438(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(10) . ?
C10 C11 1.422(10) . ?
C10 C14 1.525(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.372(9) . ?
C12 C13 1.443(8) . ?
C12 C18 1.540(9) . ?
C14 C15 1.516(12) . ?
C14 C16 1.555(12) . ?
C14 C17 1.536(12) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.527(12) . ?
C18 C20 1.526(11) . ?
C18 C21 1.552(10) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C23 1.397(12) . ?
C22 C24 1.376(13) . ?
C23 C27 1.394(15) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(14) . ?
C25 H25 0.9300 . ?
C25 C26 1.349(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.403(13) . ?
C28 H28 0.9300 . ?
C28 C29 1.396(10) . ?
C29 C30 1.422(10) . ?
C29 C34 1.411(10) . ?
C30 C31 1.442(10) . ?
C31 C32 1.398(10) . ?
C31 C35 1.537(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.399(11) . ?
C33 C34 1.383(11) . ?
C33 C39 1.546(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.531(10) . ?
C35 C37 1.537(11) . ?
C35 C38 1.546(11) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.56(2) . ?
C39 C41 1.58(2) . ?
C39 C42 1.529(19) . ?
C39 C40A 1.581(19) . ?
C39 C41A 1.563(19) . ?
C39 C42A 1.534(18) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C41A H41D 0.9600 . ?
C41A H41E 0.9600 . ?
C41A H41F 0.9600 . ?
C42A H42D 0.9600 . ?
C42A H42E 0.9600 . ?
C42A H42F 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
S1 Ni1 Ni2 50.81(5) . . ?
S2 Ni1 Ni2 53.37(6) . . ?
S2 Ni1 S1 78.49(8) . . ?
O Ni1 Ni2 122.76(15) . . ?
O Ni1 S1 95.89(14) . . ?
O Ni1 S2 174.37(15) . . ?
O Ni1 N1 95.5(2) . . ?
N1 Ni1 Ni2 117.38(15) . . ?
N1 Ni1 S1 167.18(16) . . ?
N1 Ni1 S2 90.07(17) . . ?
S1 Ni2 Ni1 52.90(6) . . ?
S1 Ni2 S2 78.14(8) . . ?
S2 Ni2 Ni1 50.75(5) . . ?
O1 Ni2 Ni1 128.89(14) . . ?
O1 Ni2 S1 172.68(16) . . ?
O1 Ni2 S2 97.86(15) . . ?
O1 Ni2 N2 95.5(3) . . ?
N2 Ni2 Ni1 113.62(18) . . ?
N2 Ni2 S1 89.5(2) . . ?
N2 Ni2 S2 164.1(2) . . ?
Ni2 S1 Ni1 76.30(6) . . ?
C23 S1 Ni1 114.9(3) . . ?
C23 S1 Ni2 97.9(4) . . ?
Ni1 S2 Ni2 75.88(7) . . ?
C1 S2 Ni1 97.7(2) . . ?
C1 S2 Ni2 115.3(2) . . ?
C13 O Ni1 128.1(4) . . ?
C30 O1 Ni2 126.3(4) . . ?
C6 N1 Ni1 116.6(4) . . ?
C7 N1 Ni1 123.3(4) . . ?
C7 N1 C6 120.1(6) . . ?
C27 N2 Ni2 117.3(6) . . ?
C28 N2 Ni2 122.4(5) . . ?
C28 N2 C27 120.2(7) . . ?
C2 C1 S2 122.3(6) . . ?
C2 C1 C6 121.3(7) . . ?
C6 C1 S2 116.2(5) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(8) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.5(7) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.6(9) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(8) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 N1 117.8(6) . . ?
C5 C6 N1 124.2(7) . . ?
C5 C6 C1 118.0(6) . . ?
N1 C7 H7 116.2 . . ?
N1 C7 C8 127.5(6) . . ?
C8 C7 H7 116.2 . . ?
C7 C8 C9 117.9(6) . . ?
C7 C8 C13 122.2(6) . . ?
C9 C8 C13 119.9(6) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 C8 122.4(6) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 C11 116.1(6) . . ?
C9 C10 C14 125.9(7) . . ?
C11 C10 C14 118.0(6) . . ?
C10 C11 H11 117.4 . . ?
C12 C11 C10 125.1(6) . . ?
C12 C11 H11 117.4 . . ?
C11 C12 C13 118.4(6) . . ?
C11 C12 C18 121.7(6) . . ?
C13 C12 C18 119.9(6) . . ?
O C13 C8 122.4(5) . . ?
O C13 C12 119.6(6) . . ?
C8 C13 C12 117.9(6) . . ?
C10 C14 C16 109.1(7) . . ?
C10 C14 C17 110.3(7) . . ?
C15 C14 C10 111.7(7) . . ?
C15 C14 C16 108.7(8) . . ?
C15 C14 C17 109.1(8) . . ?
C17 C14 C16 107.8(8) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 C21 111.1(6) . . ?
C19 C18 C12 110.0(7) . . ?
C19 C18 C21 108.4(7) . . ?
C20 C18 C12 109.1(6) . . ?
C20 C18 C19 111.9(6) . . ?
C20 C18 C21 106.3(7) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22 120.9 . . ?
C24 C22 H22 120.9 . . ?
C24 C22 C23 118.2(11) . . ?
C22 C23 S1 121.8(9) . . ?
C27 C23 S1 116.9(6) . . ?
C27 C23 C22 121.1(9) . . ?
C22 C24 H24 119.3 . . ?
C25 C24 C22 121.5(9) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.7(10) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.7(11) . . ?
C27 C26 H26 119.1 . . ?
C23 C27 N2 117.4(8) . . ?
C23 C27 C26 117.4(8) . . ?
C26 C27 N2 125.0(10) . . ?
N2 C28 H28 116.1 . . ?
N2 C28 C29 127.7(7) . . ?
C29 C28 H28 116.1 . . ?
C28 C29 C30 123.1(7) . . ?
C28 C29 C34 116.9(7) . . ?
C34 C29 C30 119.9(7) . . ?
O1 C30 C29 121.9(6) . . ?
O1 C30 C31 119.4(6) . . ?
C29 C30 C31 118.7(6) . . ?
C30 C31 C35 121.2(6) . . ?
C32 C31 C30 117.3(7) . . ?
C32 C31 C35 121.4(6) . . ?
C31 C32 H32 117.5 . . ?
C31 C32 C33 125.1(7) . . ?
C33 C32 H32 117.5 . . ?
C32 C33 C39 121.4(8) . . ?
C34 C33 C32 116.4(7) . . ?
C34 C33 C39 122.1(8) . . ?
C29 C34 H34 118.7 . . ?
C33 C34 C29 122.6(7) . . ?
C33 C34 H34 118.7 . . ?
C31 C35 C37 108.7(6) . . ?
C31 C35 C38 110.3(6) . . ?
C36 C35 C31 112.7(7) . . ?
C36 C35 C37 107.5(7) . . ?
C36 C35 C38 106.5(7) . . ?
C37 C35 C38 111.0(7) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C39 C40 112.5(12) . . ?
C33 C39 C41 107.6(11) . . ?
C33 C39 C40A 108.9(11) . . ?
C33 C39 C41A 113.1(12) . . ?
C40 C39 C41 100.8(16) . . ?
C42 C39 C33 106.8(11) . . ?
C42 C39 C40 121.3(16) . . ?
C42 C39 C41 106.8(16) . . ?
C41A C39 C40A 105.1(14) . . ?
C42A C39 C33 107.7(10) . . ?
C42A C39 C40A 105.9(15) . . ?
C42A C39 C41A 115.8(13) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C40A H40D 109.5 . . ?
C39 C40A H40E 109.5 . . ?
C39 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C39 C41A H41D 109.5 . . ?
C39 C41A H41E 109.5 . . ?
C39 C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C39 C42A H42D 109.5 . . ?
C39 C42A H42E 109.5 . . ?
C39 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 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 Ni2 O1 C30 146.0(4) . . . . ?
Ni1 Ni2 N2 C27 37.9(6) . . . . ?
Ni1 Ni2 N2 C28 -146.1(5) . . . . ?
Ni1 S1 C23 C22 103.9(6) . . . . ?
Ni1 S1 C23 C27 -81.7(7) . . . . ?
Ni1 S2 C1 C2 174.4(6) . . . . ?
Ni1 S2 C1 C6 -10.0(5) . . . . ?
Ni1 O C13 C8 -3.2(9) . . . . ?
Ni1 O C13 C12 178.4(4) . . . . ?
Ni1 N1 C6 C1 7.2(8) . . . . ?
Ni1 N1 C6 C5 -172.1(6) . . . . ?
Ni1 N1 C7 C8 8.6(10) . . . . ?
Ni2 Ni1 O C13 136.3(4) . . . . ?
Ni2 Ni1 N1 C6 36.5(5) . . . . ?
Ni2 Ni1 N1 C7 -142.4(5) . . . . ?
Ni2 S1 C23 C22 -177.6(6) . . . . ?
Ni2 S1 C23 C27 -3.2(7) . . . . ?
Ni2 S2 C1 C2 96.4(6) . . . . ?
Ni2 S2 C1 C6 -87.9(5) . . . . ?
Ni2 O1 C30 C29 -18.8(9) . . . . ?
Ni2 O1 C30 C31 161.3(5) . . . . ?
Ni2 N2 C27 C23 11.0(9) . . . . ?
Ni2 N2 C27 C26 -173.7(6) . . . . ?
Ni2 N2 C28 C29 -1.8(11) . . . . ?
S1 Ni1 O C13 -177.2(5) . . . . ?
S1 Ni1 N1 C6 15.3(11) . . . . ?
S1 Ni1 N1 C7 -163.6(6) . . . . ?
S1 Ni2 N2 C27 -10.6(5) . . . . ?
S1 Ni2 N2 C28 165.4(6) . . . . ?
S1 C23 C27 N2 -4.1(10) . . . . ?
S1 C23 C27 C26 -179.7(6) . . . . ?
S2 Ni1 N1 C6 -11.3(4) . . . . ?
S2 Ni1 N1 C7 169.8(5) . . . . ?
S2 Ni2 O1 C30 -169.1(5) . . . . ?
S2 Ni2 N2 C27 27.9(10) . . . . ?
S2 Ni2 N2 C28 -156.1(6) . . . . ?
S2 C1 C2 C3 176.9(6) . . . . ?
S2 C1 C6 N1 3.3(8) . . . . ?
S2 C1 C6 C5 -177.3(6) . . . . ?
O Ni1 N1 C6 168.0(4) . . . . ?
O Ni1 N1 C7 -10.9(6) . . . . ?
O1 Ni2 N2 C27 174.8(5) . . . . ?
O1 Ni2 N2 C28 -9.2(6) . . . . ?
O1 C30 C31 C32 -177.9(6) . . . . ?
O1 C30 C31 C35 -1.3(10) . . . . ?
N1 Ni1 O C13 8.6(5) . . . . ?
N1 C7 C8 C9 179.2(7) . . . . ?
N1 C7 C8 C13 -0.1(11) . . . . ?
N2 Ni2 O1 C30 19.5(5) . . . . ?
N2 C28 C29 C30 7.6(12) . . . . ?
N2 C28 C29 C34 -169.0(7) . . . . ?
C1 C2 C3 C4 -1.1(13) . . . . ?
C2 C1 C6 N1 179.0(6) . . . . ?
C2 C1 C6 C5 -1.6(10) . . . . ?
C2 C3 C4 C5 0.9(15) . . . . ?
C3 C4 C5 C6 -1.1(14) . . . . ?
C4 C5 C6 N1 -179.3(7) . . . . ?
C4 C5 C6 C1 1.5(12) . . . . ?
C6 N1 C7 C8 -170.2(6) . . . . ?
C6 C1 C2 C3 1.5(12) . . . . ?
C7 N1 C6 C1 -173.9(6) . . . . ?
C7 N1 C6 C5 6.8(10) . . . . ?
C7 C8 C9 C10 -177.4(7) . . . . ?
C7 C8 C13 O -3.0(10) . . . . ?
C7 C8 C13 C12 175.5(6) . . . . ?
C8 C9 C10 C11 0.1(11) . . . . ?
C8 C9 C10 C14 -177.7(7) . . . . ?
C9 C8 C13 O 177.7(6) . . . . ?
C9 C8 C13 C12 -3.8(9) . . . . ?
C9 C10 C11 C12 -0.2(11) . . . . ?
C9 C10 C14 C15 -3.0(12) . . . . ?
C9 C10 C14 C16 117.3(9) . . . . ?
C9 C10 C14 C17 -124.6(9) . . . . ?
C10 C11 C12 C13 -1.8(11) . . . . ?
C10 C11 C12 C18 177.9(7) . . . . ?
C11 C10 C14 C15 179.2(8) . . . . ?
C11 C10 C14 C16 -60.5(9) . . . . ?
C11 C10 C14 C17 57.6(10) . . . . ?
C11 C12 C13 O -177.8(6) . . . . ?
C11 C12 C13 C8 3.7(9) . . . . ?
C11 C12 C18 C19 116.6(7) . . . . ?
C11 C12 C18 C20 -120.2(7) . . . . ?
C11 C12 C18 C21 -3.4(10) . . . . ?
C13 C8 C9 C10 1.9(11) . . . . ?
C13 C12 C18 C19 -63.7(8) . . . . ?
C13 C12 C18 C20 59.4(8) . . . . ?
C13 C12 C18 C21 176.3(7) . . . . ?
C14 C10 C11 C12 177.9(7) . . . . ?
C18 C12 C13 O 2.5(9) . . . . ?
C18 C12 C13 C8 -176.0(6) . . . . ?
C22 C23 C27 N2 170.3(6) . . . . ?
C22 C23 C27 C26 -5.3(11) . . . . ?
C22 C24 C25 C26 -5.7(12) . . . . ?
C23 C22 C24 C25 4.3(10) . . . . ?
C24 C22 C23 S1 175.4(6) . . . . ?
C24 C22 C23 C27 1.3(10) . . . . ?
C24 C25 C26 C27 1.4(12) . . . . ?
C25 C26 C27 N2 -171.3(7) . . . . ?
C25 C26 C27 C23 4.0(12) . . . . ?
C27 N2 C28 C29 174.1(7) . . . . ?
C28 N2 C27 C23 -165.1(7) . . . . ?
C28 N2 C27 C26 10.2(12) . . . . ?
C28 C29 C30 O1 3.2(10) . . . . ?
C28 C29 C30 C31 -176.9(7) . . . . ?
C28 C29 C34 C33 174.2(7) . . . . ?
C29 C30 C31 C32 2.2(9) . . . . ?
C29 C30 C31 C35 178.8(6) . . . . ?
C30 C29 C34 C33 -2.5(11) . . . . ?
C30 C31 C32 C33 -1.4(11) . . . . ?
C30 C31 C35 C36 -177.0(7) . . . . ?
C30 C31 C35 C37 63.9(8) . . . . ?
C30 C31 C35 C38 -58.1(9) . . . . ?
C31 C32 C33 C34 -1.3(12) . . . . ?
C31 C32 C33 C39 175.3(8) . . . . ?
C32 C31 C35 C36 -0.6(10) . . . . ?
C32 C31 C35 C37 -119.6(7) . . . . ?
C32 C31 C35 C38 118.4(8) . . . . ?
C32 C33 C34 C29 3.2(11) . . . . ?
C32 C33 C39 C40 25.5(17) . . . . ?
C32 C33 C39 C41 135.6(15) . . . . ?
C32 C33 C39 C42 -110.0(16) . . . . ?
C32 C33 C39 C40A 50.9(15) . . . . ?
C32 C33 C39 C41A 167.3(13) . . . . ?
C32 C33 C39 C42A -63.5(16) . . . . ?
C34 C29 C30 O1 179.7(6) . . . . ?
C34 C29 C30 C31 -0.4(10) . . . . ?
C34 C33 C39 C40 -158.1(14) . . . . ?
C34 C33 C39 C41 -48.1(16) . . . . ?
C34 C33 C39 C42 66.3(17) . . . . ?
C34 C33 C39 C40A -132.8(13) . . . . ?
C34 C33 C39 C41A -16.4(16) . . . . ?
C34 C33 C39 C42A 112.8(14) . . . . ?
C35 C31 C32 C33 -178.0(7) . . . . ?
C39 C33 C34 C29 -173.3(8) . . . . ?

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 0.000 0.000 0.000 974.0 64.9 '1.5 C6H6'
2 0.000 0.000 0.500 499.4 0.0 ?
3 0.000 0.500 0.000 7.1 0.4 ?
4 0.333 0.667 0.667 974.0 64.9 '1.5 C6H6'
5 0.167 0.333 0.333 7.1 0.4 ?
6 0.333 0.667 0.167 499.4 0.0 ?
7 0.167 0.833 0.333 7.1 0.4 ?
8 0.333 0.167 0.667 7.1 0.4 ?
9 0.667 0.333 0.333 974.0 64.9 '1.5 C6H6'
10 0.667 0.333 0.833 499.4 0.0 ?
11 0.500 0.500 0.000 7.1 0.4 ?
12 0.500 0.000 0.000 7.1 0.4 ?
13 0.667 0.833 0.333 7.1 0.4 ?
14 0.833 0.167 0.667 7.1 0.4 ?
15 0.833 0.667 0.667 7.1 0.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
