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

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

data_Ni-L2
_database_code_depnum_ccdc_archive 'CCDC 2239760'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-02-03 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H31 N Ni O P2 S2'
_chemical_formula_sum            'C36 H31 N Ni O P2 S2'
_chemical_formula_weight         678.39

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'
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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1844(3)
_cell_length_b                   15.7973(5)
_cell_length_c                   18.7868(8)
_cell_angle_alpha                67.618(3)
_cell_angle_beta                 81.840(3)
_cell_angle_gamma                83.948(2)
_cell_volume                     3304.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11150
_cell_measurement_theta_min      4.6270
_cell_measurement_theta_max      72.8340

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.171
_shelx_estimated_absorpt_T_min   0.450
_shelx_estimated_absorpt_T_max   0.858
_exptl_absorpt_correction_T_min  0.77914
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.670
_oxdiff_exptl_absorpt_empirical_full_max 1.314
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            23450
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.671
_diffrn_reflns_theta_max         73.094
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12894
_reflns_number_gt                10897
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²+1.4802P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12894
_refine_ls_number_parameters     777
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.53870(3) 0.24348(3) 0.74581(2) 0.02267(9) Uani 1 1 d . . . . .
P1 P 0.57932(5) 0.24916(4) 0.85267(3) 0.02493(12) Uani 1 1 d . . . . .
P2 P 0.67359(4) 0.33104(4) 0.68605(3) 0.02255(11) Uani 1 1 d . . . . .
S1 S 0.50473(4) 0.21926(4) 0.64401(3) 0.02706(12) Uani 1 1 d . . . . .
S2 S 0.39195(5) 0.16232(4) 0.79345(3) 0.03136(13) Uani 1 1 d . . . . .
O1 O 0.08895(17) 0.10047(17) 0.49705(13) 0.0522(5) Uani 1 1 d . . . . .
N1 N 0.1565(2) 0.0415(3) 0.78529(17) 0.0663(9) Uani 1 1 d . . . . .
C1 C 0.76447(19) 0.32266(16) 0.75860(14) 0.0280(5) Uani 1 1 d . . . . .
H1A H 0.808418 0.263344 0.773558 0.034 Uiso 1 1 calc R U . . .
H1B H 0.816346 0.372835 0.737527 0.034 Uiso 1 1 calc R U . . .
C2 C 0.6897(2) 0.33004(16) 0.82853(14) 0.0296(5) Uani 1 1 d . . . . .
H2A H 0.656809 0.393371 0.816162 0.035 Uiso 1 1 calc R U . . .
H2B H 0.733108 0.314470 0.872986 0.035 Uiso 1 1 calc R U . . .
C3 C 0.6441(2) 0.14199(16) 0.91352(15) 0.0324(5) Uani 1 1 d . . . . .
C4 C 0.6921(3) 0.0801(2) 0.88159(19) 0.0484(7) Uani 1 1 d . . . . .
H4 H 0.686275 0.091038 0.828893 0.058 Uiso 1 1 calc R U . . .
C5 C 0.7496(3) 0.0011(2) 0.9269(3) 0.0704(11) Uani 1 1 d . . . . .
H5 H 0.784125 -0.041173 0.904608 0.085 Uiso 1 1 calc R U . . .
C6 C 0.7565(3) -0.0159(2) 1.0030(3) 0.0687(12) Uani 1 1 d . . . . .
H6 H 0.795068 -0.070123 1.033650 0.082 Uiso 1 1 calc R U . . .
C7 C 0.7078(3) 0.0451(2) 1.0353(2) 0.0650(11) Uani 1 1 d . . . . .
H7 H 0.712499 0.032864 1.088386 0.078 Uiso 1 1 calc R U . . .
C8 C 0.6518(3) 0.1245(2) 0.99119(19) 0.0521(8) Uani 1 1 d . . . . .
H8 H 0.618803 0.166971 1.013766 0.063 Uiso 1 1 calc R U . . .
C9 C 0.4730(2) 0.27886(17) 0.91857(14) 0.0307(5) Uani 1 1 d . . . . .
C10 C 0.3907(3) 0.2171(2) 0.95894(19) 0.0512(8) Uani 1 1 d . . . . .
H10 H 0.391903 0.160695 0.951585 0.061 Uiso 1 1 calc R U . . .
C11 C 0.3077(3) 0.2372(2) 1.0094(2) 0.0624(10) Uani 1 1 d . . . . .
H11 H 0.251229 0.195518 1.035563 0.075 Uiso 1 1 calc R U . . .
C12 C 0.3071(3) 0.3182(2) 1.02187(18) 0.0537(8) Uani 1 1 d . . . . .
H12 H 0.252084 0.331072 1.058165 0.064 Uiso 1 1 calc R U . . .
C13 C 0.3865(2) 0.3799(2) 0.98140(17) 0.0413(6) Uani 1 1 d . . . . .
H13 H 0.385128 0.436013 0.989189 0.050 Uiso 1 1 calc R U . . .
C14 C 0.4689(2) 0.36119(17) 0.92916(15) 0.0323(5) Uani 1 1 d . . . . .
H14 H 0.522339 0.404979 0.900761 0.039 Uiso 1 1 calc R U . . .
C15 C 0.76127(18) 0.30787(16) 0.60834(14) 0.0270(5) Uani 1 1 d . . . . .
C16 C 0.8096(2) 0.21941(18) 0.62430(17) 0.0376(6) Uani 1 1 d . . . . .
H16 H 0.794404 0.173098 0.674078 0.045 Uiso 1 1 calc R U . . .
C17 C 0.8799(2) 0.1993(2) 0.56727(19) 0.0467(7) Uani 1 1 d . . . . .
H17 H 0.914078 0.139447 0.578546 0.056 Uiso 1 1 calc R U . . .
C18 C 0.9006(2) 0.2660(2) 0.49387(18) 0.0464(7) Uani 1 1 d . . . . .
H18 H 0.948922 0.251867 0.455062 0.056 Uiso 1 1 calc R U . . .
C19 C 0.8505(2) 0.3530(2) 0.47749(16) 0.0386(6) Uani 1 1 d . . . . .
H19 H 0.863422 0.398417 0.426984 0.046 Uiso 1 1 calc R U . . .
C20 C 0.78130(19) 0.37453(17) 0.53439(14) 0.0301(5) Uani 1 1 d . . . . .
H20 H 0.747684 0.434619 0.522916 0.036 Uiso 1 1 calc R U . . .
C21 C 0.62731(18) 0.45094(15) 0.64378(13) 0.0239(4) Uani 1 1 d . . . . .
C22 C 0.53351(19) 0.47337(17) 0.60404(14) 0.0285(5) Uani 1 1 d . . . . .
H22 H 0.492460 0.426104 0.602864 0.034 Uiso 1 1 calc R U . . .
C23 C 0.5000(2) 0.56439(18) 0.56626(15) 0.0351(5) Uani 1 1 d . . . . .
H23 H 0.437377 0.579314 0.537988 0.042 Uiso 1 1 calc R U . . .
C24 C 0.5573(2) 0.63361(18) 0.56949(16) 0.0383(6) Uani 1 1 d . . . . .
H24 H 0.533611 0.695914 0.543882 0.046 Uiso 1 1 calc R U . . .
C25 C 0.6490(2) 0.61209(18) 0.61000(17) 0.0391(6) Uani 1 1 d . . . . .
H25 H 0.687827 0.659694 0.612711 0.047 Uiso 1 1 calc R U . . .
C26 C 0.6847(2) 0.52134(17) 0.64668(15) 0.0329(5) Uani 1 1 d . . . . .
H26 H 0.748390 0.506979 0.673896 0.039 Uiso 1 1 calc R U . . .
C27 C 0.39190(18) 0.15841(16) 0.70133(15) 0.0281(5) Uani 1 1 d . . . . .
C28 C 0.31525(19) 0.11815(17) 0.68023(15) 0.0297(5) Uani 1 1 d . . . . .
C29 C 0.2275(2) 0.0760(2) 0.73913(17) 0.0411(6) Uani 1 1 d . . . . .
C30 C 0.3088(2) 0.11751(16) 0.60214(15) 0.0326(5) Uani 1 1 d . . . . .
C31 C 0.2048(2) 0.11397(18) 0.58047(16) 0.0365(6) Uani 1 1 d . . . . .
H31 H 0.140104 0.113608 0.615395 0.044 Uiso 1 1 calc R U . . .
C32 C 0.1941(2) 0.11095(19) 0.50860(17) 0.0391(6) Uani 1 1 d . . . . .
C33 C 0.0742(3) 0.0909(3) 0.4264(2) 0.0590(9) Uani 1 1 d . . . . .
H33A H 0.095451 0.146817 0.382523 0.088 Uiso 1 1 calc R U . . .
H33B H -0.003816 0.080782 0.426638 0.088 Uiso 1 1 calc R U . . .
H33C H 0.120998 0.038475 0.421667 0.088 Uiso 1 1 calc R U . . .
C34 C 0.2865(2) 0.1158(2) 0.45545(17) 0.0406(6) Uani 1 1 d . . . . .
H34 H 0.279427 0.117661 0.405139 0.049 Uiso 1 1 calc R U . . .
C35 C 0.3904(2) 0.1178(2) 0.47776(18) 0.0433(6) Uani 1 1 d . . . . .
H35 H 0.455020 0.119472 0.442467 0.052 Uiso 1 1 calc R U . . .
C36 C 0.4013(2) 0.1174(2) 0.55005(17) 0.0399(6) Uani 1 1 d . . . . .
H36 H 0.473221 0.117095 0.564215 0.048 Uiso 1 1 calc R U . . .
Ni2 Ni 0.04798(3) 0.55209(3) 0.77205(2) 0.02307(9) Uani 1 1 d . . . . .
P3 P 0.21046(4) 0.59442(4) 0.77051(4) 0.02486(12) Uani 1 1 d . . . . .
P4 P 0.12590(4) 0.41904(4) 0.78113(3) 0.02221(11) Uani 1 1 d . . . . .
S3 S -0.03332(5) 0.68732(4) 0.75373(5) 0.03779(16) Uani 1 1 d . . . . .
S4 S -0.12687(4) 0.52096(4) 0.78899(4) 0.02678(12) Uani 1 1 d . . . . .
O2 O -0.19491(18) 0.99141(14) 0.74545(16) 0.0570(6) Uani 1 1 d . . . . .
N2 N -0.42230(18) 0.56350(17) 0.81265(17) 0.0458(6) Uani 1 1 d . . . . .
C41 C 0.26910(17) 0.41493(16) 0.80248(14) 0.0248(4) Uani 1 1 d . . . . .
H41A H 0.270408 0.400140 0.858526 0.030 Uiso 1 1 calc R U . . .
H41B H 0.314631 0.366864 0.788212 0.030 Uiso 1 1 calc R U . . .
C42 C 0.31618(17) 0.50898(16) 0.75553(14) 0.0271(5) Uani 1 1 d . . . . .
H42A H 0.330542 0.518401 0.699904 0.033 Uiso 1 1 calc R U . . .
H42B H 0.386648 0.513836 0.773891 0.033 Uiso 1 1 calc R U . . .
C43 C 0.24781(19) 0.70656(17) 0.70276(16) 0.0327(5) Uani 1 1 d . . . . .
C44 C 0.2968(2) 0.7187(2) 0.62911(18) 0.0441(7) Uani 1 1 d . . . . .
H44 H 0.316639 0.666870 0.615062 0.053 Uiso 1 1 calc R U . . .
C45 C 0.3177(3) 0.8062(2) 0.5750(2) 0.0603(9) Uani 1 1 d . . . . .
H45 H 0.350546 0.814522 0.523977 0.072 Uiso 1 1 calc R U . . .
C46 C 0.2897(3) 0.8813(2) 0.5967(3) 0.0672(11) Uani 1 1 d . . . . .
H46 H 0.305680 0.941107 0.560702 0.081 Uiso 1 1 calc R U . . .
C47 C 0.2388(3) 0.8696(2) 0.6703(3) 0.0665(11) Uani 1 1 d . . . . .
H47 H 0.219253 0.921323 0.684527 0.080 Uiso 1 1 calc R U . . .
C48 C 0.2164(3) 0.7828(2) 0.7228(2) 0.0502(7) Uani 1 1 d . . . . .
H48 H 0.179487 0.774920 0.772758 0.060 Uiso 1 1 calc R U . . .
C49 C 0.22943(18) 0.59367(17) 0.86453(15) 0.0302(5) Uani 1 1 d . . . . .
C50 C 0.1545(2) 0.5521(2) 0.92838(17) 0.0385(6) Uani 1 1 d . . . . .
H50 H 0.090460 0.527428 0.921814 0.046 Uiso 1 1 calc R U . . .
C51 C 0.1714(2) 0.5458(2) 1.00171(18) 0.0469(7) Uani 1 1 d . . . . .
H51 H 0.120932 0.515098 1.045352 0.056 Uiso 1 1 calc R U . . .
C52 C 0.2624(2) 0.5846(2) 1.01071(19) 0.0480(7) Uani 1 1 d . . . . .
H52 H 0.273394 0.581999 1.060573 0.058 Uiso 1 1 calc R U . . .
C53 C 0.3369(2) 0.6269(2) 0.9480(2) 0.0475(7) Uani 1 1 d . . . . .
H53 H 0.399250 0.653425 0.954745 0.057 Uiso 1 1 calc R U . . .
C54 C 0.3219(2) 0.6312(2) 0.87490(18) 0.0388(6) Uani 1 1 d . . . . .
H54 H 0.374393 0.659755 0.831878 0.047 Uiso 1 1 calc R U . . .
C55 C 0.06496(19) 0.31696(17) 0.85328(16) 0.0338(5) Uani 1 1 d . . . . .
C56 C 0.0276(4) 0.3180(2) 0.9255(2) 0.0731(12) Uani 1 1 d . . . . .
H56 H 0.034242 0.371307 0.936173 0.088 Uiso 1 1 calc R U . . .
C57 C -0.0202(4) 0.2413(3) 0.9834(3) 0.0958(18) Uani 1 1 d . . . . .
H57 H -0.044306 0.241996 1.033532 0.115 Uiso 1 1 calc R U . . .
C58 C -0.0321(3) 0.1658(3) 0.9679(3) 0.0758(13) Uani 1 1 d . . . . .
H58 H -0.065762 0.114222 1.007053 0.091 Uiso 1 1 calc R U . . .
C59 C 0.0043(3) 0.1635(2) 0.8957(3) 0.0692(11) Uani 1 1 d . . . . .
H59 H -0.004548 0.110463 0.885222 0.083 Uiso 1 1 calc R U . . .
C60 C 0.0543(3) 0.2392(2) 0.8378(2) 0.0520(8) Uani 1 1 d . . . . .
H60 H 0.080675 0.237426 0.788337 0.062 Uiso 1 1 calc R U . . .
C61 C 0.13524(18) 0.40282(15) 0.68972(14) 0.0261(4) Uani 1 1 d . . . . .
C62 C 0.2305(2) 0.36652(18) 0.65876(16) 0.0345(5) Uani 1 1 d . . . . .
H62 H 0.295682 0.352013 0.684433 0.041 Uiso 1 1 calc R U . . .
C63 C 0.2309(2) 0.3513(2) 0.59057(17) 0.0409(6) Uani 1 1 d . . . . .
H63 H 0.296692 0.327677 0.569207 0.049 Uiso 1 1 calc R U . . .
C64 C 0.1358(2) 0.3706(2) 0.55393(17) 0.0454(7) Uani 1 1 d . . . . .
H64 H 0.135280 0.358675 0.508075 0.055 Uiso 1 1 calc R U . . .
C65 C 0.0413(2) 0.4072(3) 0.58420(18) 0.0502(8) Uani 1 1 d . . . . .
H65 H -0.024323 0.420294 0.559057 0.060 Uiso 1 1 calc R U . . .
C66 C 0.0414(2) 0.4251(2) 0.65103(16) 0.0385(6) Uani 1 1 d . . . . .
H66 H -0.023047 0.452599 0.670244 0.046 Uiso 1 1 calc R U . . .
C67 C -0.16114(18) 0.63721(16) 0.77377(14) 0.0266(5) Uani 1 1 d . . . . .
C68 C -0.26597(18) 0.67556(16) 0.77823(14) 0.0272(5) Uani 1 1 d . . . . .
C69 C -0.35260(19) 0.61334(17) 0.79743(16) 0.0329(5) Uani 1 1 d . . . . .
C70 C -0.30185(19) 0.77261(17) 0.76474(15) 0.0307(5) Uani 1 1 d . . . . .
C71 C -0.2284(2) 0.83505(18) 0.76424(17) 0.0351(5) Uani 1 1 d . . . . .
H71 H -0.154056 0.814930 0.774766 0.042 Uiso 1 1 calc R U . . .
C72 C -0.2630(2) 0.92573(19) 0.74857(19) 0.0417(6) Uani 1 1 d . . . . .
C73 C -0.0814(3) 0.9642(2) 0.7569(2) 0.0591(9) Uani 1 1 d . . . . .
H73A H -0.047898 0.937868 0.718720 0.089 Uiso 1 1 calc R U . . .
H73B H -0.076847 0.918201 0.809200 0.089 Uiso 1 1 calc R U . . .
H73C H -0.041390 1.017696 0.750503 0.089 Uiso 1 1 calc R U . . .
C74 C -0.3710(3) 0.9570(2) 0.7333(2) 0.0558(9) Uani 1 1 d . . . . .
H74 H -0.394286 1.019552 0.722329 0.067 Uiso 1 1 calc R U . . .
C75 C -0.4438(2) 0.8957(2) 0.7343(2) 0.0589(9) Uani 1 1 d . . . . .
H75 H -0.518316 0.916122 0.724377 0.071 Uiso 1 1 calc R U . . .
C76 C -0.4100(2) 0.8037(2) 0.7496(2) 0.0471(7) Uani 1 1 d . . . . .
H76 H -0.461244 0.762318 0.749591 0.056 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 P2 2.1559(6) . ?
Ni1 P1 2.1708(7) . ?
Ni1 S1 2.1888(7) . ?
Ni1 S2 2.1903(6) . ?
P1 C9 1.814(3) . ?
P1 C3 1.816(2) . ?
P1 C2 1.842(2) . ?
P2 C15 1.813(2) . ?
P2 C21 1.815(2) . ?
P2 C1 1.833(2) . ?
S1 C27 1.745(2) . ?
S2 C27 1.755(3) . ?
O1 C32 1.366(3) . ?
O1 C33 1.429(4) . ?
N1 C29 1.150(4) . ?
C1 C2 1.525(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.372(4) . ?
C3 C8 1.393(4) . ?
C4 C5 1.397(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.364(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.367(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.383(3) . ?
C9 C10 1.400(4) . ?
C10 C11 1.383(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.375(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.394(3) . ?
C15 C16 1.395(3) . ?
C16 C17 1.387(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.395(3) . ?
C21 C26 1.396(3) . ?
C22 C23 1.385(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.362(3) . ?
C28 C29 1.436(3) . ?
C28 C30 1.484(3) . ?
C30 C36 1.384(4) . ?
C30 C31 1.398(4) . ?
C31 C32 1.394(4) . ?
C31 H31 0.9500 . ?
C32 C34 1.382(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.397(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
Ni2 P3 2.1483(6) . ?
Ni2 P4 2.1680(6) . ?
Ni2 S3 2.1804(7) . ?
Ni2 S4 2.1889(6) . ?
P3 C43 1.804(3) . ?
P3 C49 1.809(2) . ?
P3 C42 1.838(2) . ?
P4 C55 1.814(2) . ?
P4 C61 1.817(2) . ?
P4 C41 1.834(2) . ?
S3 C67 1.749(2) . ?
S4 C67 1.761(2) . ?
O2 C72 1.374(3) . ?
O2 C73 1.426(4) . ?
N2 C69 1.150(3) . ?
C41 C42 1.534(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.377(4) . ?
C43 C48 1.395(4) . ?
C44 C45 1.393(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.385(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.378(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.386(4) . ?
C49 C54 1.396(3) . ?
C50 C51 1.387(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.381(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.373(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.374(5) . ?
C55 C60 1.387(4) . ?
C56 C57 1.399(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.356(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.379(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.400(5) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.384(3) . ?
C61 C62 1.391(3) . ?
C62 C63 1.390(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.379(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.382(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.388(4) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.360(3) . ?
C68 C69 1.432(3) . ?
C68 C70 1.483(3) . ?
C70 C76 1.386(4) . ?
C70 C71 1.397(3) . ?
C71 C72 1.380(4) . ?
C71 H71 0.9500 . ?
C72 C74 1.386(4) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.374(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.398(4) . ?
C75 H75 0.9500 . ?
C76 H76 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
P2 Ni1 P1 87.80(2) . . ?
P2 Ni1 S1 95.02(3) . . ?
P1 Ni1 S1 172.69(3) . . ?
P2 Ni1 S2 173.00(3) . . ?
P1 Ni1 S2 98.26(3) . . ?
S1 Ni1 S2 79.38(2) . . ?
C9 P1 C3 103.99(12) . . ?
C9 P1 C2 106.88(11) . . ?
C3 P1 C2 102.76(11) . . ?
C9 P1 Ni1 120.83(8) . . ?
C3 P1 Ni1 112.42(9) . . ?
C2 P1 Ni1 108.38(8) . . ?
C15 P2 C21 104.92(11) . . ?
C15 P2 C1 106.70(11) . . ?
C21 P2 C1 106.40(10) . . ?
C15 P2 Ni1 118.37(7) . . ?
C21 P2 Ni1 112.66(7) . . ?
C1 P2 Ni1 107.08(8) . . ?
C27 S1 Ni1 87.41(8) . . ?
C27 S2 Ni1 87.11(8) . . ?
C32 O1 C33 117.7(2) . . ?
C2 C1 P2 106.98(15) . . ?
C2 C1 H1A 110.3 . . ?
P2 C1 H1A 110.3 . . ?
C2 C1 H1B 110.3 . . ?
P2 C1 H1B 110.3 . . ?
H1A C1 H1B 108.6 . . ?
C1 C2 P1 107.63(15) . . ?
C1 C2 H2A 110.2 . . ?
P1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
P1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C4 C3 C8 119.6(3) . . ?
C4 C3 P1 119.7(2) . . ?
C8 C3 P1 120.6(2) . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 120.5(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C3 119.7(3) . . ?
C7 C8 H8 120.1 . . ?
C3 C8 H8 120.1 . . ?
C14 C9 C10 118.8(2) . . ?
C14 C9 P1 122.4(2) . . ?
C10 C9 P1 118.8(2) . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 120.0(3) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C20 C15 C16 119.6(2) . . ?
C20 C15 P2 122.55(18) . . ?
C16 C15 P2 117.83(19) . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 119.9(2) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C22 C21 C26 119.0(2) . . ?
C22 C21 P2 118.36(17) . . ?
C26 C21 P2 122.53(18) . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.2(2) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C28 C27 S1 128.3(2) . . ?
C28 C27 S2 125.54(19) . . ?
S1 C27 S2 106.09(12) . . ?
C27 C28 C29 116.3(2) . . ?
C27 C28 C30 127.2(2) . . ?
C29 C28 C30 116.4(2) . . ?
N1 C29 C28 178.6(3) . . ?
C36 C30 C31 117.9(2) . . ?
C36 C30 C28 123.3(2) . . ?
C31 C30 C28 118.8(2) . . ?
C32 C31 C30 121.2(3) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
O1 C32 C34 124.3(3) . . ?
O1 C32 C31 115.3(2) . . ?
C34 C32 C31 120.3(3) . . ?
O1 C33 H33A 109.5 . . ?
O1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 C35 118.2(3) . . ?
C32 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
C36 C35 C34 121.4(3) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C30 120.8(3) . . ?
C35 C36 H36 119.6 . . ?
C30 C36 H36 119.6 . . ?
P3 Ni2 P4 87.44(2) . . ?
P3 Ni2 S3 94.29(2) . . ?
P4 Ni2 S3 175.43(3) . . ?
P3 Ni2 S4 169.52(3) . . ?
P4 Ni2 S4 99.79(2) . . ?
S3 Ni2 S4 79.07(2) . . ?
C43 P3 C49 105.13(12) . . ?
C43 P3 C42 108.59(11) . . ?
C49 P3 C42 104.10(11) . . ?
C43 P3 Ni2 118.03(8) . . ?
C49 P3 Ni2 110.44(8) . . ?
C42 P3 Ni2 109.58(7) . . ?
C55 P4 C61 105.36(12) . . ?
C55 P4 C41 106.14(11) . . ?
C61 P4 C41 106.33(10) . . ?
C55 P4 Ni2 118.78(8) . . ?
C61 P4 Ni2 111.32(8) . . ?
C41 P4 Ni2 108.16(7) . . ?
C67 S3 Ni2 88.31(8) . . ?
C67 S4 Ni2 87.75(8) . . ?
C72 O2 C73 117.7(2) . . ?
C42 C41 P4 108.29(15) . . ?
C42 C41 H41A 110.0 . . ?
P4 C41 H41A 110.0 . . ?
C42 C41 H41B 110.0 . . ?
P4 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
C41 C42 P3 106.23(15) . . ?
C41 C42 H42A 110.5 . . ?
P3 C42 H42A 110.5 . . ?
C41 C42 H42B 110.5 . . ?
P3 C42 H42B 110.5 . . ?
H42A C42 H42B 108.7 . . ?
C44 C43 C48 119.6(3) . . ?
C44 C43 P3 120.7(2) . . ?
C48 C43 P3 119.3(2) . . ?
C43 C44 C45 120.6(3) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C46 C45 C44 119.1(4) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C47 C46 C45 120.6(3) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C48 C47 C46 119.8(3) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C47 C48 C43 120.2(3) . . ?
C47 C48 H48 119.9 . . ?
C43 C48 H48 119.9 . . ?
C50 C49 C54 118.8(2) . . ?
C50 C49 P3 120.26(18) . . ?
C54 C49 P3 120.9(2) . . ?
C49 C50 C51 121.0(2) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C52 C51 C50 119.4(3) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
C53 C52 C51 120.4(3) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 120.4(3) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C53 C54 C49 120.0(3) . . ?
C53 C54 H54 120.0 . . ?
C49 C54 H54 120.0 . . ?
C56 C55 C60 119.5(3) . . ?
C56 C55 P4 118.0(2) . . ?
C60 C55 P4 122.5(2) . . ?
C55 C56 C57 120.5(4) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C58 C57 C56 119.9(4) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C59 120.5(3) . . ?
C57 C58 H58 119.7 . . ?
C59 C58 H58 119.7 . . ?
C58 C59 C60 120.0(4) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C55 C60 C59 119.5(4) . . ?
C55 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
C66 C61 C62 119.2(2) . . ?
C66 C61 P4 117.75(19) . . ?
C62 C61 P4 123.06(18) . . ?
C63 C62 C61 120.5(2) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C64 C63 C62 120.0(3) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 119.7(3) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C64 C65 C66 120.5(3) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C61 C66 C65 120.1(3) . . ?
C61 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C68 C67 S3 129.80(18) . . ?
C68 C67 S4 125.39(18) . . ?
S3 C67 S4 104.81(12) . . ?
C67 C68 C69 115.0(2) . . ?
C67 C68 C70 128.7(2) . . ?
C69 C68 C70 116.3(2) . . ?
N2 C69 C68 179.8(4) . . ?
C76 C70 C71 118.6(2) . . ?
C76 C70 C68 119.6(2) . . ?
C71 C70 C68 121.7(2) . . ?
C72 C71 C70 120.5(2) . . ?
C72 C71 H71 119.8 . . ?
C70 C71 H71 119.8 . . ?
O2 C72 C71 123.8(2) . . ?
O2 C72 C74 115.2(3) . . ?
C71 C72 C74 121.0(3) . . ?
O2 C73 H73A 109.5 . . ?
O2 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
O2 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C72 118.7(3) . . ?
C75 C74 H74 120.6 . . ?
C72 C74 H74 120.6 . . ?
C74 C75 C76 121.0(3) . . ?
C74 C75 H75 119.5 . . ?
C76 C75 H75 119.5 . . ?
C70 C76 C75 120.2(3) . . ?
C70 C76 H76 119.9 . . ?
C75 C76 H76 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
C15 P2 C1 C2 -173.00(15) . . . . ?
C21 P2 C1 C2 75.38(17) . . . . ?
Ni1 P2 C1 C2 -45.32(16) . . . . ?
P2 C1 C2 P1 49.36(18) . . . . ?
C9 P1 C2 C1 -165.87(16) . . . . ?
C3 P1 C2 C1 85.00(18) . . . . ?
Ni1 P1 C2 C1 -34.17(17) . . . . ?
C9 P1 C3 C4 152.0(2) . . . . ?
C2 P1 C3 C4 -96.7(2) . . . . ?
Ni1 P1 C3 C4 19.7(2) . . . . ?
C9 P1 C3 C8 -32.1(2) . . . . ?
C2 P1 C3 C8 79.2(2) . . . . ?
Ni1 P1 C3 C8 -164.5(2) . . . . ?
C8 C3 C4 C5 -0.9(4) . . . . ?
P1 C3 C4 C5 174.9(3) . . . . ?
C3 C4 C5 C6 1.3(5) . . . . ?
C4 C5 C6 C7 -0.6(6) . . . . ?
C5 C6 C7 C8 -0.3(6) . . . . ?
C6 C7 C8 C3 0.6(5) . . . . ?
C4 C3 C8 C7 0.0(5) . . . . ?
P1 C3 C8 C7 -175.8(3) . . . . ?
C3 P1 C9 C14 123.0(2) . . . . ?
C2 P1 C9 C14 14.7(2) . . . . ?
Ni1 P1 C9 C14 -109.7(2) . . . . ?
C3 P1 C9 C10 -58.5(3) . . . . ?
C2 P1 C9 C10 -166.7(2) . . . . ?
Ni1 P1 C9 C10 68.9(3) . . . . ?
C14 C9 C10 C11 -1.0(5) . . . . ?
P1 C9 C10 C11 -179.6(3) . . . . ?
C9 C10 C11 C12 -1.6(6) . . . . ?
C10 C11 C12 C13 2.7(6) . . . . ?
C11 C12 C13 C14 -1.3(5) . . . . ?
C10 C9 C14 C13 2.4(4) . . . . ?
P1 C9 C14 C13 -178.99(19) . . . . ?
C12 C13 C14 C9 -1.3(4) . . . . ?
C21 P2 C15 C20 -0.3(2) . . . . ?
C1 P2 C15 C20 -112.9(2) . . . . ?
Ni1 P2 C15 C20 126.40(17) . . . . ?
C21 P2 C15 C16 179.89(19) . . . . ?
C1 P2 C15 C16 67.2(2) . . . . ?
Ni1 P2 C15 C16 -53.5(2) . . . . ?
C20 C15 C16 C17 2.0(4) . . . . ?
P2 C15 C16 C17 -178.1(2) . . . . ?
C15 C16 C17 C18 -1.5(4) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C17 C18 C19 C20 1.2(4) . . . . ?
C18 C19 C20 C15 -0.6(4) . . . . ?
C16 C15 C20 C19 -1.0(4) . . . . ?
P2 C15 C20 C19 179.13(18) . . . . ?
C15 P2 C21 C22 85.64(19) . . . . ?
C1 P2 C21 C22 -161.51(18) . . . . ?
Ni1 P2 C21 C22 -44.5(2) . . . . ?
C15 P2 C21 C26 -91.5(2) . . . . ?
C1 P2 C21 C26 21.4(2) . . . . ?
Ni1 P2 C21 C26 138.42(19) . . . . ?
C26 C21 C22 C23 1.8(4) . . . . ?
P2 C21 C22 C23 -175.42(19) . . . . ?
C21 C22 C23 C24 -1.9(4) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C23 C24 C25 C26 0.8(4) . . . . ?
C24 C25 C26 C21 -0.8(4) . . . . ?
C22 C21 C26 C25 -0.5(4) . . . . ?
P2 C21 C26 C25 176.6(2) . . . . ?
Ni1 S1 C27 C28 177.5(2) . . . . ?
Ni1 S1 C27 S2 -0.27(10) . . . . ?
Ni1 S2 C27 C28 -177.5(2) . . . . ?
Ni1 S2 C27 S1 0.27(10) . . . . ?
S1 C27 C28 C29 -177.1(2) . . . . ?
S2 C27 C28 C29 0.2(4) . . . . ?
S1 C27 C28 C30 -0.8(4) . . . . ?
S2 C27 C28 C30 176.53(19) . . . . ?
C27 C28 C30 C36 32.3(4) . . . . ?
C29 C28 C30 C36 -151.4(3) . . . . ?
C27 C28 C30 C31 -149.8(3) . . . . ?
C29 C28 C30 C31 26.5(4) . . . . ?
C36 C30 C31 C32 -0.4(4) . . . . ?
C28 C30 C31 C32 -178.4(2) . . . . ?
C33 O1 C32 C34 2.1(5) . . . . ?
C33 O1 C32 C31 -176.0(3) . . . . ?
C30 C31 C32 O1 175.1(2) . . . . ?
C30 C31 C32 C34 -3.1(4) . . . . ?
O1 C32 C34 C35 -174.0(3) . . . . ?
C31 C32 C34 C35 4.0(4) . . . . ?
C32 C34 C35 C36 -1.7(4) . . . . ?
C34 C35 C36 C30 -1.8(5) . . . . ?
C31 C30 C36 C35 2.7(4) . . . . ?
C28 C30 C36 C35 -179.3(3) . . . . ?
C55 P4 C41 C42 -167.39(16) . . . . ?
C61 P4 C41 C42 80.76(17) . . . . ?
Ni2 P4 C41 C42 -38.90(16) . . . . ?
P4 C41 C42 P3 47.78(18) . . . . ?
C43 P3 C42 C41 -169.04(15) . . . . ?
C49 P3 C42 C41 79.33(17) . . . . ?
Ni2 P3 C42 C41 -38.81(16) . . . . ?
C49 P3 C43 C44 147.0(2) . . . . ?
C42 P3 C43 C44 36.0(2) . . . . ?
Ni2 P3 C43 C44 -89.4(2) . . . . ?
C49 P3 C43 C48 -39.5(2) . . . . ?
C42 P3 C43 C48 -150.5(2) . . . . ?
Ni2 P3 C43 C48 84.1(2) . . . . ?
C48 C43 C44 C45 1.5(4) . . . . ?
P3 C43 C44 C45 175.0(2) . . . . ?
C43 C44 C45 C46 0.9(5) . . . . ?
C44 C45 C46 C47 -1.9(6) . . . . ?
C45 C46 C47 C48 0.6(6) . . . . ?
C46 C47 C48 C43 1.9(5) . . . . ?
C44 C43 C48 C47 -2.9(5) . . . . ?
P3 C43 C48 C47 -176.4(3) . . . . ?
C43 P3 C49 C50 140.6(2) . . . . ?
C42 P3 C49 C50 -105.3(2) . . . . ?
Ni2 P3 C49 C50 12.2(2) . . . . ?
C43 P3 C49 C54 -42.2(2) . . . . ?
C42 P3 C49 C54 71.9(2) . . . . ?
Ni2 P3 C49 C54 -170.54(19) . . . . ?
C54 C49 C50 C51 -1.3(4) . . . . ?
P3 C49 C50 C51 175.9(2) . . . . ?
C49 C50 C51 C52 2.4(5) . . . . ?
C50 C51 C52 C53 -1.7(5) . . . . ?
C51 C52 C53 C54 0.0(5) . . . . ?
C52 C53 C54 C49 1.0(4) . . . . ?
C50 C49 C54 C53 -0.3(4) . . . . ?
P3 C49 C54 C53 -177.6(2) . . . . ?
C61 P4 C55 C56 -167.2(3) . . . . ?
C41 P4 C55 C56 80.2(3) . . . . ?
Ni2 P4 C55 C56 -41.7(3) . . . . ?
C61 P4 C55 C60 12.2(3) . . . . ?
C41 P4 C55 C60 -100.3(2) . . . . ?
Ni2 P4 C55 C60 137.8(2) . . . . ?
C60 C55 C56 C57 0.5(6) . . . . ?
P4 C55 C56 C57 180.0(4) . . . . ?
C55 C56 C57 C58 -1.4(8) . . . . ?
C56 C57 C58 C59 1.1(8) . . . . ?
C57 C58 C59 C60 0.2(6) . . . . ?
C56 C55 C60 C59 0.8(5) . . . . ?
P4 C55 C60 C59 -178.7(3) . . . . ?
C58 C59 C60 C55 -1.2(5) . . . . ?
C55 P4 C61 C66 83.1(2) . . . . ?
C41 P4 C61 C66 -164.5(2) . . . . ?
Ni2 P4 C61 C66 -47.0(2) . . . . ?
C55 P4 C61 C62 -94.7(2) . . . . ?
C41 P4 C61 C62 17.7(2) . . . . ?
Ni2 P4 C61 C62 135.27(19) . . . . ?
C66 C61 C62 C63 -1.1(4) . . . . ?
P4 C61 C62 C63 176.7(2) . . . . ?
C61 C62 C63 C64 -1.3(4) . . . . ?
C62 C63 C64 C65 1.7(5) . . . . ?
C63 C64 C65 C66 0.2(5) . . . . ?
C62 C61 C66 C65 3.0(4) . . . . ?
P4 C61 C66 C65 -174.9(2) . . . . ?
C64 C65 C66 C61 -2.6(5) . . . . ?
Ni2 S3 C67 C68 177.2(2) . . . . ?
Ni2 S3 C67 S4 -2.19(10) . . . . ?
Ni2 S4 C67 C68 -177.2(2) . . . . ?
Ni2 S4 C67 S3 2.19(10) . . . . ?
S3 C67 C68 C69 -178.9(2) . . . . ?
S4 C67 C68 C69 0.3(3) . . . . ?
S3 C67 C68 C70 2.1(4) . . . . ?
S4 C67 C68 C70 -178.6(2) . . . . ?
C67 C68 C70 C76 161.0(3) . . . . ?
C69 C68 C70 C76 -18.0(4) . . . . ?
C67 C68 C70 C71 -16.8(4) . . . . ?
C69 C68 C70 C71 164.2(3) . . . . ?
C76 C70 C71 C72 -0.3(4) . . . . ?
C68 C70 C71 C72 177.5(3) . . . . ?
C73 O2 C72 C71 1.9(5) . . . . ?
C73 O2 C72 C74 -176.9(3) . . . . ?
C70 C71 C72 O2 -178.6(3) . . . . ?
C70 C71 C72 C74 0.2(5) . . . . ?
O2 C72 C74 C75 179.1(3) . . . . ?
C71 C72 C74 C75 0.2(6) . . . . ?
C72 C74 C75 C76 -0.6(6) . . . . ?
C71 C70 C76 C75 -0.1(5) . . . . ?
C68 C70 C76 C75 -177.9(3) . . . . ?
C74 C75 C76 C70 0.5(6) . . . . ?

_refine_diff_density_max         0.628
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.058


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/methanol mixture (2:1)'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ni-L3
_database_code_depnum_ccdc_archive 'CCDC 2239762'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2024-12-13 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H31 N Ni O P2 S2, 0.3(C H2 Cl2)'
_chemical_formula_sum            'C36.30 H31.60 Cl0.60 N Ni O P2 S2'
_chemical_formula_weight         703.86

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'
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'
Cl Cl 0.3639 0.7018 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.8719(4)
_cell_length_b                   15.3304(4)
_cell_length_c                   16.0822(6)
_cell_angle_alpha                77.953(2)
_cell_angle_beta                 82.524(3)
_cell_angle_gamma                75.348(2)
_cell_volume                     3457.65(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    19116
_cell_measurement_theta_min      5.1560
_cell_measurement_theta_max      72.7930

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             1458
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    3.467
_shelx_estimated_absorpt_T_min   0.508
_shelx_estimated_absorpt_T_max   0.865
_exptl_absorpt_correction_T_min  0.63280
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.738
_oxdiff_exptl_absorpt_empirical_full_max 1.500
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            41445
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.743
_diffrn_reflns_theta_max         72.801
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13634
_reflns_number_gt                11349
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 the asymmetric unit contains two Ni complexes and some solvent.
 The solvent molecule of CHCl2 is only partially occupied and disordered 
 over two sites in the ratio 2:1
 In one of the two Ni complexes one ligand is disordered over two sites 
 in the ratio 1:1.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0626P)²+5.0785P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13634
_refine_ls_number_parameters     899
_refine_ls_number_restraints     197
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1425
_refine_ls_wR_factor_gt          0.1331
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.11398(3) 0.18746(3) 0.85875(3) 0.02963(12) Uani 1 1 d . . . . .
P1 P 0.16962(6) 0.13958(5) 0.74147(5) 0.03211(17) Uani 1 1 d . . . . .
P2 P -0.01972(5) 0.23192(5) 0.80499(5) 0.03187(17) Uani 1 1 d . . . . .
S1 S 0.24549(5) 0.15261(5) 0.91793(5) 0.03128(16) Uani 1 1 d . . . . .
S2 S 0.06411(5) 0.21969(5) 0.98608(5) 0.03350(16) Uani 1 1 d . . . . .
N1 N 0.0927(2) 0.2583(2) 1.1968(2) 0.0512(8) Uani 1 1 d . . . . .
O1 O 0.59653(17) 0.12975(18) 1.13643(16) 0.0477(6) Uani 1 1 d . . . . .
C1 C -0.0078(2) 0.2008(2) 0.6986(2) 0.0393(7) Uani 1 1 d . . . . .
H1A H -0.018067 0.138480 0.703800 0.047 Uiso 1 1 calc R U . . .
H1B H -0.054323 0.244622 0.662210 0.047 Uiso 1 1 calc R U . . .
C2 C 0.0916(2) 0.2038(2) 0.6589(2) 0.0389(7) Uani 1 1 d . . . . .
H2A H 0.098201 0.267924 0.642495 0.047 Uiso 1 1 calc R U . . .
H2B H 0.106001 0.175047 0.607583 0.047 Uiso 1 1 calc R U . . .
C3 C 0.2881(2) 0.1414(2) 0.69972(19) 0.0340(6) Uani 1 1 d . . . . .
C4 C 0.3098(2) 0.2047(2) 0.6289(2) 0.0372(7) Uani 1 1 d . . . . .
H4 H 0.261506 0.246393 0.597784 0.045 Uiso 1 1 calc R U . . .
C5 C 0.4027(3) 0.2064(2) 0.6041(2) 0.0441(8) Uani 1 1 d . . . . .
H5 H 0.417485 0.249723 0.556037 0.053 Uiso 1 1 calc R U . . .
C6 C 0.4732(3) 0.1464(3) 0.6484(2) 0.0478(9) Uani 1 1 d . . . . .
H6 H 0.536255 0.148270 0.630806 0.057 Uiso 1 1 calc R U . . .
C7 C 0.4523(3) 0.0825(3) 0.7191(2) 0.0481(8) Uani 1 1 d . . . . .
H7 H 0.500994 0.040912 0.749673 0.058 Uiso 1 1 calc R U . . .
C8 C 0.3598(2) 0.0801(2) 0.7446(2) 0.0413(7) Uani 1 1 d . . . . .
H8 H 0.345333 0.036594 0.792647 0.050 Uiso 1 1 calc R U . . .
C9 C 0.1584(2) 0.0225(2) 0.7488(2) 0.0363(7) Uani 1 1 d . . . . .
C10 C 0.1798(3) -0.0186(3) 0.6766(2) 0.0487(9) Uani 1 1 d . . . . .
H10 H 0.207285 0.011466 0.625593 0.058 Uiso 1 1 calc R U . . .
C11 C 0.1609(3) -0.1029(3) 0.6793(3) 0.0586(11) Uani 1 1 d . . . . .
H11 H 0.175689 -0.130930 0.630336 0.070 Uiso 1 1 calc R U . . .
C12 C 0.1205(3) -0.1463(3) 0.7535(3) 0.0580(10) Uani 1 1 d . . . . .
H12 H 0.105450 -0.203220 0.754410 0.070 Uiso 1 1 calc R U . . .
C13 C 0.1017(3) -0.1081(3) 0.8260(3) 0.0513(9) Uani 1 1 d . . . . .
H13 H 0.075502 -0.139349 0.877072 0.062 Uiso 1 1 calc R U . . .
C14 C 0.1213(2) -0.0231(2) 0.8242(2) 0.0407(7) Uani 1 1 d . . . . .
H14 H 0.109214 0.003267 0.874162 0.049 Uiso 1 1 calc R U . . .
C15 C -0.0670(2) 0.3556(2) 0.78544(19) 0.0330(6) Uani 1 1 d . . . . .
C16 C -0.1465(3) 0.3945(2) 0.7402(2) 0.0421(7) Uani 1 1 d . . . . .
H16 H -0.176446 0.356242 0.719536 0.050 Uiso 1 1 calc R U . . .
C17 C -0.1812(3) 0.4884(2) 0.7257(2) 0.0448(8) Uani 1 1 d . . . . .
H17 H -0.235140 0.514639 0.695173 0.054 Uiso 1 1 calc R U . . .
C18 C -0.1376(3) 0.5447(2) 0.7556(2) 0.0431(8) Uani 1 1 d . . . . .
H18 H -0.161559 0.609222 0.745196 0.052 Uiso 1 1 calc R U . . .
C19 C -0.0598(3) 0.5069(2) 0.8004(2) 0.0411(7) Uani 1 1 d . . . . .
H19 H -0.030221 0.545375 0.820932 0.049 Uiso 1 1 calc R U . . .
C20 C -0.0248(2) 0.4131(2) 0.8154(2) 0.0356(7) Uani 1 1 d . . . . .
H20 H 0.028726 0.387472 0.846620 0.043 Uiso 1 1 calc R U . . .
C21 C -0.1109(2) 0.1830(2) 0.8692(2) 0.0334(6) Uani 1 1 d . . . . .
C22 C -0.1723(2) 0.2317(2) 0.9249(2) 0.0373(7) Uani 1 1 d . . . . .
H22 H -0.170705 0.293092 0.925449 0.045 Uiso 1 1 calc R U . . .
C23 C -0.2365(2) 0.1908(2) 0.9802(2) 0.0420(8) Uani 1 1 d . . . . .
H23 H -0.278822 0.224612 1.017993 0.050 Uiso 1 1 calc R U . . .
C24 C -0.2388(2) 0.1011(2) 0.9801(2) 0.0436(8) Uani 1 1 d . . . . .
H24 H -0.282529 0.073321 1.017934 0.052 Uiso 1 1 calc R U . . .
C25 C -0.1775(3) 0.0521(2) 0.9251(3) 0.0465(8) Uani 1 1 d . . . . .
H25 H -0.179412 -0.009304 0.924957 0.056 Uiso 1 1 calc R U . . .
C26 C -0.1128(2) 0.0918(2) 0.8699(2) 0.0407(7) Uani 1 1 d . . . . .
H26 H -0.070116 0.057360 0.832734 0.049 Uiso 1 1 calc R U . . .
C27 C 0.1820(2) 0.18917(19) 1.0087(2) 0.0320(6) Uani 1 1 d . . . . .
C28 C 0.2155(2) 0.1966(2) 1.0806(2) 0.0349(7) Uani 1 1 d . . . . .
C29 C 0.1468(2) 0.2312(2) 1.1452(2) 0.0401(7) Uani 1 1 d . . . . .
C30 C 0.3145(2) 0.1773(2) 1.0981(2) 0.0349(7) Uani 1 1 d . . . . .
C31 C 0.3431(2) 0.2265(2) 1.1489(2) 0.0417(8) Uani 1 1 d . . . . .
H31 H 0.297653 0.271437 1.173976 0.050 Uiso 1 1 calc R U . . .
C32 C 0.4360(2) 0.2122(2) 1.1644(2) 0.0424(8) Uani 1 1 d . . . . .
H32 H 0.453050 0.246469 1.200076 0.051 Uiso 1 1 calc R U . . .
C33 C 0.5034(2) 0.1482(2) 1.1279(2) 0.0390(7) Uani 1 1 d . . . . .
C34 C 0.4755(3) 0.0965(3) 1.0784(3) 0.0540(10) Uani 1 1 d . . . . .
H34 H 0.520878 0.051060 1.053963 0.065 Uiso 1 1 calc R U . . .
C35 C 0.3829(3) 0.1106(3) 1.0646(3) 0.0515(9) Uani 1 1 d . . . . .
H35 H 0.365410 0.073923 1.031461 0.062 Uiso 1 1 calc R U . . .
C36 C 0.6267(3) 0.1686(3) 1.1979(3) 0.0479(8) Uani 1 1 d . . . . .
H36A H 0.694774 0.149940 1.197373 0.072 Uiso 1 1 calc R U . . .
H36B H 0.598853 0.146890 1.254716 0.072 Uiso 1 1 calc R U . . .
H36C H 0.607058 0.235598 1.183958 0.072 Uiso 1 1 calc R U . . .
Ni2 Ni 0.42917(4) 0.51071(3) 0.73660(3) 0.03132(13) Uani 1 1 d . . . . .
P3 P 0.31441(6) 0.44553(5) 0.74805(5) 0.03070(16) Uani 1 1 d . . . . .
P4 P 0.50535(6) 0.38432(5) 0.80946(5) 0.03321(17) Uani 1 1 d . . . . .
S3 S 0.36577(6) 0.63856(6) 0.65454(6) 0.0435(2) Uani 1 1 d . . . . .
S4 S 0.54088(6) 0.58492(6) 0.71984(5) 0.04164(19) Uani 1 1 d . . . . .
C41 C 0.4270(3) 0.3067(2) 0.8495(2) 0.0410(7) Uani 1 1 d . . . . .
H41A H 0.463075 0.242208 0.859133 0.049 Uiso 1 1 calc R U . . .
H41B H 0.392883 0.320468 0.904083 0.049 Uiso 1 1 calc R U . . .
C42 C 0.3587(2) 0.3220(2) 0.7819(2) 0.0361(7) Uani 1 1 d . . . . .
H42A H 0.306435 0.292712 0.805793 0.043 Uiso 1 1 calc R U . . .
H42B H 0.390617 0.294187 0.732462 0.043 Uiso 1 1 calc R U . . .
C43 C 0.2251(2) 0.4831(2) 0.82961(19) 0.0320(6) Uani 1 1 d . . . . .
C44 C 0.2009(2) 0.4235(2) 0.9025(2) 0.0367(7) Uani 1 1 d . . . . .
H44 H 0.227279 0.359462 0.908130 0.044 Uiso 1 1 calc R U . . .
C45 C 0.1387(2) 0.4572(2) 0.9665(2) 0.0398(7) Uani 1 1 d . . . . .
H45 H 0.123111 0.416328 1.016222 0.048 Uiso 1 1 calc R U . . .
C46 C 0.0994(2) 0.5499(2) 0.9583(2) 0.0410(7) Uani 1 1 d . . . . .
H46 H 0.057432 0.572612 1.002874 0.049 Uiso 1 1 calc R U . . .
C47 C 0.1205(2) 0.6101(2) 0.8856(2) 0.0429(8) Uani 1 1 d . . . . .
H47 H 0.092079 0.673745 0.879744 0.051 Uiso 1 1 calc R U . . .
C48 C 0.1835(2) 0.5771(2) 0.8215(2) 0.0399(7) Uani 1 1 d . . . . .
H48 H 0.198453 0.618394 0.771751 0.048 Uiso 1 1 calc R U . . .
C49 C 0.2547(2) 0.4554(2) 0.6537(2) 0.0365(7) Uani 1 1 d . . . . .
C50 C 0.1622(3) 0.4539(3) 0.6589(2) 0.0519(9) Uani 1 1 d . . . . .
H50 H 0.126623 0.452077 0.712467 0.062 Uiso 1 1 calc R U . . .
C51 C 0.1203(3) 0.4549(4) 0.5865(3) 0.0631(11) Uani 1 1 d . . . . .
H51 H 0.056409 0.453221 0.590777 0.076 Uiso 1 1 calc R U . . .
C52 C 0.1706(4) 0.4582(4) 0.5088(3) 0.0663(12) Uani 1 1 d . . . . .
H52 H 0.141630 0.459812 0.459074 0.080 Uiso 1 1 calc R U . . .
C53 C 0.2637(3) 0.4592(3) 0.5033(2) 0.0618(11) Uani 1 1 d . . . . .
H53 H 0.298938 0.460950 0.449494 0.074 Uiso 1 1 calc R U . . .
C54 C 0.3063(3) 0.4576(3) 0.5752(2) 0.0451(8) Uani 1 1 d . . . . .
H54 H 0.370512 0.458071 0.570876 0.054 Uiso 1 1 calc R U . . .
C55 C 0.5624(2) 0.3930(2) 0.8993(2) 0.0377(7) Uani 1 1 d . . . . .
C56 C 0.5254(3) 0.3734(2) 0.9833(2) 0.0456(8) Uani 1 1 d . . . . .
H56 H 0.472517 0.347445 0.996186 0.055 Uiso 1 1 calc R U . . .
C57 C 0.5667(3) 0.3923(3) 1.0482(2) 0.0570(11) Uani 1 1 d . . . . .
H57 H 0.541420 0.379557 1.105525 0.068 Uiso 1 1 calc R U . . .
C58 C 0.6435(4) 0.4291(3) 1.0302(3) 0.0630(13) Uani 1 1 d . . . . .
H58 H 0.671168 0.441235 1.075312 0.076 Uiso 1 1 calc R U . . .
C59 C 0.6809(3) 0.4486(3) 0.9473(3) 0.0577(10) Uani 1 1 d . . . . .
H59 H 0.734056 0.474301 0.935079 0.069 Uiso 1 1 calc R U . . .
C60 C 0.6401(3) 0.4302(3) 0.8819(2) 0.0461(8) Uani 1 1 d . . . . .
H60 H 0.665742 0.443322 0.824670 0.055 Uiso 1 1 calc R U . . .
C61 C 0.5960(2) 0.3223(2) 0.7415(2) 0.0409(7) Uani 1 1 d . . . . .
C62 C 0.6511(3) 0.2378(3) 0.7730(3) 0.0517(9) Uani 1 1 d . . . . .
H62 H 0.642493 0.211128 0.831467 0.062 Uiso 1 1 calc R U . . .
C63 C 0.7191(3) 0.1913(3) 0.7194(3) 0.0683(13) Uani 1 1 d . . . . .
H63 H 0.757540 0.133507 0.741327 0.082 Uiso 1 1 calc R U . . .
C64 C 0.7303(4) 0.2292(4) 0.6353(4) 0.097(2) Uani 1 1 d . . . . .
H64 H 0.776029 0.197108 0.598517 0.116 Uiso 1 1 calc R U . . .
C65 C 0.6764(5) 0.3130(4) 0.6034(3) 0.101(2) Uani 1 1 d . . . . .
H65 H 0.685691 0.339207 0.544910 0.121 Uiso 1 1 calc R U . . .
C66 C 0.6086(3) 0.3600(3) 0.6558(3) 0.0602(11) Uani 1 1 d . . . . .
H66 H 0.570667 0.417818 0.633169 0.072 Uiso 1 1 calc R U . . .
C67 C 0.4699(3) 0.6730(2) 0.6537(2) 0.0391(7) Uani 1 1 d . . . . .
C68 C 0.4892(3) 0.7544(2) 0.6125(2) 0.0431(8) Uani 1 1 d . . . . .
C69 C 0.4108(8) 0.8178(7) 0.5647(7) 0.040(2) Uani 0.520(4) 1 d . . P A 1
N2 N 0.3524(5) 0.8693(4) 0.5301(5) 0.0472(16) Uani 0.520(4) 1 d . . P A 1
C70 C 0.5750(3) 0.7918(3) 0.6068(4) 0.0379(19) Uani 0.520(4) 1 d G U P A 1
C71 C 0.6612(4) 0.7298(2) 0.6113(5) 0.044(3) Uani 0.520(4) 1 d G U P A 1
H71 H 0.664837 0.665933 0.618102 0.052 Uiso 0.520(4) 1 calc R U P A 1
C72 C 0.7420(3) 0.7611(3) 0.6059(4) 0.0527(19) Uani 0.520(4) 1 d G U P A 1
H72 H 0.800956 0.718699 0.608985 0.063 Uiso 0.520(4) 1 calc R U P A 1
C73 C 0.7367(3) 0.8545(3) 0.5959(4) 0.058(2) Uani 0.520(4) 1 d G U P A 1
C74 C 0.6505(3) 0.9166(2) 0.5914(4) 0.058(2) Uani 0.520(4) 1 d G U P A 1
H74 H 0.646850 0.980388 0.584621 0.070 Uiso 0.520(4) 1 calc R U P A 1
C75 C 0.5696(3) 0.8852(3) 0.5968(4) 0.0469(17) Uani 0.520(4) 1 d G U P A 1
H75 H 0.510729 0.927623 0.593737 0.056 Uiso 0.520(4) 1 calc R U P A 1
O2 O 0.8212(5) 0.8794(5) 0.5902(6) 0.088(2) Uani 0.520(4) 1 d . U P A 1
C76 C 0.8231(10) 0.9671(9) 0.5946(12) 0.106(5) Uani 0.520(4) 1 d . U P A 1
H76A H 0.887984 0.971998 0.590875 0.158 Uiso 0.520(4) 1 calc R U P A 1
H76B H 0.791232 0.982216 0.648809 0.158 Uiso 0.520(4) 1 calc R U P A 1
H76C H 0.791484 1.009786 0.547175 0.158 Uiso 0.520(4) 1 calc R U P A 1
C69A C 0.5861(8) 0.7522(7) 0.6244(6) 0.051(2) Uani 0.480(4) 1 d . U P A 2
N2A N 0.6636(9) 0.7496(8) 0.6302(8) 0.072(3) Uani 0.480(4) 1 d . U P A 2
C70A C 0.4295(5) 0.8310(3) 0.5689(4) 0.038(4) Uani 0.480(4) 1 d G U P A 2
C71A C 0.4400(4) 0.9174(4) 0.5733(4) 0.058(2) Uani 0.480(4) 1 d G U P A 2
H71A H 0.486898 0.923139 0.605350 0.070 Uiso 0.480(4) 1 calc R U P A 2
C72A C 0.3821(5) 0.9954(3) 0.5307(4) 0.066(3) Uani 0.480(4) 1 d G U P A 2
H72A H 0.389328 1.054494 0.533737 0.079 Uiso 0.480(4) 1 calc R U P A 2
C73A C 0.3135(4) 0.9870(3) 0.4838(4) 0.065(3) Uani 0.480(4) 1 d G U P A 2
C74A C 0.3029(4) 0.9006(4) 0.4795(4) 0.065(3) Uani 0.480(4) 1 d G U P A 2
H74A H 0.256094 0.894906 0.447390 0.078 Uiso 0.480(4) 1 calc R U P A 2
C75A C 0.3609(5) 0.8226(3) 0.5220(4) 0.049(2) Uani 0.480(4) 1 d G U P A 2
H75A H 0.353663 0.763550 0.519002 0.059 Uiso 0.480(4) 1 calc R U P A 2
O2A O 0.2576(7) 1.0662(5) 0.4430(7) 0.104(3) Uani 0.480(4) 1 d . U P A 2
C76A C 0.227(2) 1.0567(19) 0.3559(16) 0.184(10) Uani 0.480(4) 1 d . U P A 2
H76D H 0.216825 1.116362 0.317382 0.276 Uiso 0.480(4) 1 calc R U P A 2
H76E H 0.168258 1.035917 0.366427 0.276 Uiso 0.480(4) 1 calc R U P A 2
H76F H 0.275159 1.012018 0.329759 0.276 Uiso 0.480(4) 1 calc R U P A 2
C81 C 1.0165(9) 0.6992(11) 0.6227(10) 0.092(4) Uani 0.4 1 d D U P B 1
H81A H 1.012826 0.651486 0.674223 0.110 Uiso 0.4 1 calc R U P B 1
H81B H 0.976429 0.758715 0.633107 0.110 Uiso 0.4 1 calc R U P B 1
Cl1 Cl 0.9889(4) 0.6676(3) 0.5305(3) 0.1152(15) Uani 0.4 1 d D U P B 1
Cl2 Cl 1.1374(2) 0.7068(2) 0.5874(3) 0.0855(10) Uani 0.4 1 d D U P B 1
C82 C 0.988(2) 0.775(2) 0.574(2) 0.152(9) Uani 0.2 1 d D U P C 2
H82A H 0.986238 0.781962 0.634233 0.183 Uiso 0.2 1 calc R U P C 2
H82B H 1.040181 0.721349 0.565917 0.183 Uiso 0.2 1 calc R U P C 2
Cl3 Cl 1.0178(6) 0.8750(6) 0.5070(5) 0.095(2) Uani 0.2 1 d D U P C 2
Cl4 Cl 0.8777(16) 0.7445(14) 0.5609(13) 0.230(7) Uani 0.2 1 d D U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 P1 2.1552(9) . ?
Ni1 P2 2.1636(10) . ?
Ni1 S1 2.1817(9) . ?
Ni1 S2 2.1976(9) . ?
P1 C3 1.808(3) . ?
P1 C9 1.822(3) . ?
P1 C2 1.831(3) . ?
P2 C21 1.815(3) . ?
P2 C15 1.823(3) . ?
P2 C1 1.845(3) . ?
S1 C27 1.747(3) . ?
S2 C27 1.761(3) . ?
N1 C29 1.144(5) . ?
O1 C33 1.361(4) . ?
O1 C36 1.424(4) . ?
C1 C2 1.539(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.394(4) . ?
C3 C8 1.396(5) . ?
C4 C5 1.392(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.373(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.390(5) . ?
C9 C10 1.399(5) . ?
C10 C11 1.380(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.392(4) . ?
C15 C16 1.404(5) . ?
C16 C17 1.382(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.384(4) . ?
C21 C26 1.403(5) . ?
C22 C23 1.394(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.355(5) . ?
C28 C29 1.443(4) . ?
C28 C30 1.479(5) . ?
C30 C31 1.389(5) . ?
C30 C35 1.389(5) . ?
C31 C32 1.390(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.395(5) . ?
C34 C35 1.380(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Ni2 P3 2.1561(9) . ?
Ni2 P4 2.1675(10) . ?
Ni2 S3 2.1866(10) . ?
Ni2 S4 2.1998(10) . ?
P3 C43 1.814(3) . ?
P3 C49 1.816(3) . ?
P3 C42 1.830(3) . ?
P4 C55 1.811(3) . ?
P4 C61 1.822(3) . ?
P4 C41 1.837(3) . ?
S3 C67 1.756(4) . ?
S4 C67 1.744(4) . ?
C41 C42 1.525(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.395(4) . ?
C43 C48 1.403(5) . ?
C44 C45 1.384(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.378(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.386(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.374(5) . ?
C49 C54 1.389(5) . ?
C50 C51 1.386(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.368(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.380(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.382(5) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.387(5) . ?
C55 C56 1.393(5) . ?
C56 C57 1.389(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.370(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.379(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.390(5) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.380(5) . ?
C61 C66 1.386(5) . ?
C62 C63 1.392(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.362(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.366(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.382(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.366(5) . ?
C68 C70A 1.396(6) . ?
C68 C69A 1.469(11) . ?
C68 C69 1.497(12) . ?
C68 C70 1.511(5) . ?
C69 N2 1.133(12) . ?
C70 C71 1.3900 . ?
C70 C75 1.3900 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 O2 1.389(7) . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
O2 C76 1.368(15) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C69A N2A 1.159(15) . ?
C70A C71A 1.3900 . ?
C70A C75A 1.3900 . ?
C71A C72A 1.3900 . ?
C71A H71A 0.9500 . ?
C72A C73A 1.3900 . ?
C72A H72A 0.9500 . ?
C73A O2A 1.377(10) . ?
C73A C74A 1.3900 . ?
C74A C75A 1.3900 . ?
C74A H74A 0.9500 . ?
C75A H75A 0.9500 . ?
O2A C76A 1.58(3) . ?
C76A H76D 0.9800 . ?
C76A H76E 0.9800 . ?
C76A H76F 0.9800 . ?
C81 Cl1 1.778(14) . ?
C81 Cl2 1.838(14) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 Cl3 1.804(15) . ?
C82 Cl4 1.866(16) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ni1 P2 86.86(4) . . ?
P1 Ni1 S1 96.99(3) . . ?
P2 Ni1 S1 175.26(4) . . ?
P1 Ni1 S2 173.22(4) . . ?
P2 Ni1 S2 97.00(3) . . ?
S1 Ni1 S2 79.44(3) . . ?
C3 P1 C9 106.41(15) . . ?
C3 P1 C2 108.39(15) . . ?
C9 P1 C2 102.34(16) . . ?
C3 P1 Ni1 120.37(10) . . ?
C9 P1 Ni1 110.16(11) . . ?
C2 P1 Ni1 107.70(11) . . ?
C21 P2 C15 105.67(14) . . ?
C21 P2 C1 107.91(15) . . ?
C15 P2 C1 104.09(15) . . ?
C21 P2 Ni1 114.07(11) . . ?
C15 P2 Ni1 114.88(11) . . ?
C1 P2 Ni1 109.55(12) . . ?
C27 S1 Ni1 87.74(11) . . ?
C27 S2 Ni1 86.87(11) . . ?
C33 O1 C36 118.0(3) . . ?
C2 C1 P2 107.6(2) . . ?
C2 C1 H1A 110.2 . . ?
P2 C1 H1A 110.2 . . ?
C2 C1 H1B 110.2 . . ?
P2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
C1 C2 P1 105.9(2) . . ?
C1 C2 H2A 110.6 . . ?
P1 C2 H2A 110.6 . . ?
C1 C2 H2B 110.6 . . ?
P1 C2 H2B 110.6 . . ?
H2A C2 H2B 108.7 . . ?
C4 C3 C8 119.7(3) . . ?
C4 C3 P1 122.7(3) . . ?
C8 C3 P1 117.5(2) . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 120.1(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 119.7(4) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C3 120.1(3) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
C14 C9 C10 119.8(3) . . ?
C14 C9 P1 120.0(3) . . ?
C10 C9 P1 120.0(3) . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 119.8(4) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 119.6(3) . . ?
C9 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C20 C15 C16 119.0(3) . . ?
C20 C15 P2 120.4(2) . . ?
C16 C15 P2 120.6(2) . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.1(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 120.7(3) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C22 C21 C26 119.4(3) . . ?
C22 C21 P2 120.1(2) . . ?
C26 C21 P2 120.0(2) . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 119.7(3) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C28 C27 S1 127.7(3) . . ?
C28 C27 S2 126.4(2) . . ?
S1 C27 S2 105.85(17) . . ?
C27 C28 C29 116.0(3) . . ?
C27 C28 C30 127.0(3) . . ?
C29 C28 C30 117.0(3) . . ?
N1 C29 C28 179.6(5) . . ?
C31 C30 C35 117.0(3) . . ?
C31 C30 C28 120.6(3) . . ?
C35 C30 C28 122.3(3) . . ?
C30 C31 C32 122.1(3) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 H31 118.9 . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
O1 C33 C32 125.5(3) . . ?
O1 C33 C34 116.1(3) . . ?
C32 C33 C34 118.5(3) . . ?
C35 C34 C33 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C30 121.4(3) . . ?
C34 C35 H35 119.3 . . ?
C30 C35 H35 119.3 . . ?
O1 C36 H36A 109.5 . . ?
O1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
P3 Ni2 P4 87.35(4) . . ?
P3 Ni2 S3 97.06(4) . . ?
P4 Ni2 S3 174.02(4) . . ?
P3 Ni2 S4 176.33(4) . . ?
P4 Ni2 S4 96.32(4) . . ?
S3 Ni2 S4 79.27(4) . . ?
C43 P3 C49 106.45(15) . . ?
C43 P3 C42 106.69(14) . . ?
C49 P3 C42 104.35(15) . . ?
C43 P3 Ni2 111.69(10) . . ?
C49 P3 Ni2 118.71(11) . . ?
C42 P3 Ni2 108.13(11) . . ?
C55 P4 C61 105.92(16) . . ?
C55 P4 C41 107.51(16) . . ?
C61 P4 C41 104.68(16) . . ?
C55 P4 Ni2 117.44(11) . . ?
C61 P4 Ni2 110.90(12) . . ?
C41 P4 Ni2 109.58(12) . . ?
C67 S3 Ni2 87.30(12) . . ?
C67 S4 Ni2 87.18(12) . . ?
C42 C41 P4 107.1(2) . . ?
C42 C41 H41A 110.3 . . ?
P4 C41 H41A 110.3 . . ?
C42 C41 H41B 110.3 . . ?
P4 C41 H41B 110.3 . . ?
H41A C41 H41B 108.5 . . ?
C41 C42 P3 108.5(2) . . ?
C41 C42 H42A 110.0 . . ?
P3 C42 H42A 110.0 . . ?
C41 C42 H42B 110.0 . . ?
P3 C42 H42B 110.0 . . ?
H42A C42 H42B 108.4 . . ?
C44 C43 C48 118.9(3) . . ?
C44 C43 P3 122.7(2) . . ?
C48 C43 P3 118.2(2) . . ?
C45 C44 C43 120.3(3) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C46 C45 C44 120.2(3) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 120.5(3) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C46 C47 C48 119.7(3) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C47 C48 C43 120.3(3) . . ?
C47 C48 H48 119.8 . . ?
C43 C48 H48 119.8 . . ?
C50 C49 C54 119.4(3) . . ?
C50 C49 P3 121.9(3) . . ?
C54 C49 P3 118.6(3) . . ?
C49 C50 C51 120.5(4) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C52 C51 C50 120.3(4) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C51 C52 C53 119.5(4) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C52 C53 C54 120.7(4) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C53 C54 C49 119.7(4) . . ?
C53 C54 H54 120.2 . . ?
C49 C54 H54 120.2 . . ?
C60 C55 C56 119.4(3) . . ?
C60 C55 P4 117.6(3) . . ?
C56 C55 P4 122.5(3) . . ?
C57 C56 C55 119.4(4) . . ?
C57 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C58 C57 C56 120.7(4) . . ?
C58 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C57 C58 C59 120.6(4) . . ?
C57 C58 H58 119.7 . . ?
C59 C58 H58 119.7 . . ?
C58 C59 C60 119.3(4) . . ?
C58 C59 H59 120.4 . . ?
C60 C59 H59 120.4 . . ?
C55 C60 C59 120.7(4) . . ?
C55 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C62 C61 C66 119.3(3) . . ?
C62 C61 P4 121.4(3) . . ?
C66 C61 P4 119.3(3) . . ?
C61 C62 C63 120.3(4) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C64 C63 C62 119.7(4) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C63 C64 C65 120.6(4) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C64 C65 C66 120.4(5) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 119.8(4) . . ?
C65 C66 H66 120.1 . . ?
C61 C66 H66 120.1 . . ?
C68 C67 S4 127.2(3) . . ?
C68 C67 S3 126.6(3) . . ?
S4 C67 S3 106.18(18) . . ?
C67 C68 C70A 128.4(4) . . ?
C67 C68 C69A 108.4(5) . . ?
C70A C68 C69A 123.1(6) . . ?
C67 C68 C69 113.9(6) . . ?
C67 C68 C70 131.6(4) . . ?
C69 C68 C70 114.5(6) . . ?
N2 C69 C68 176.6(13) . . ?
C71 C70 C75 120.0 . . ?
C71 C70 C68 118.0(3) . . ?
C75 C70 C68 122.0(3) . . ?
C70 C71 C72 120.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
O2 C73 C72 115.9(5) . . ?
O2 C73 C74 124.1(5) . . ?
C72 C73 C74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C70 120.0 . . ?
C74 C75 H75 120.0 . . ?
C70 C75 H75 120.0 . . ?
C76 O2 C73 120.5(9) . . ?
O2 C76 H76A 109.5 . . ?
O2 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
O2 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N2A C69A C68 177.0(11) . . ?
C71A C70A C75A 120.0 . . ?
C71A C70A C68 118.2(4) . . ?
C75A C70A C68 121.8(4) . . ?
C72A C71A C70A 120.0 . . ?
C72A C71A H71A 120.0 . . ?
C70A C71A H71A 120.0 . . ?
C71A C72A C73A 120.0 . . ?
C71A C72A H72A 120.0 . . ?
C73A C72A H72A 120.0 . . ?
O2A C73A C74A 122.0(6) . . ?
O2A C73A C72A 118.0(6) . . ?
C74A C73A C72A 120.0 . . ?
C73A C74A C75A 120.0 . . ?
C73A C74A H74A 120.0 . . ?
C75A C74A H74A 120.0 . . ?
C74A C75A C70A 120.0 . . ?
C74A C75A H75A 120.0 . . ?
C70A C75A H75A 120.0 . . ?
C73A O2A C76A 113.7(12) . . ?
O2A C76A H76D 109.5 . . ?
O2A C76A H76E 109.5 . . ?
H76D C76A H76E 109.5 . . ?
O2A C76A H76F 109.5 . . ?
H76D C76A H76F 109.5 . . ?
H76E C76A H76F 109.5 . . ?
Cl1 C81 Cl2 98.5(8) . . ?
Cl1 C81 H81A 112.1 . . ?
Cl2 C81 H81A 112.1 . . ?
Cl1 C81 H81B 112.1 . . ?
Cl2 C81 H81B 112.1 . . ?
H81A C81 H81B 109.7 . . ?
Cl3 C82 Cl4 119.1(15) . . ?
Cl3 C82 H82A 107.5 . . ?
Cl4 C82 H82A 107.5 . . ?
Cl3 C82 H82B 107.5 . . ?
Cl4 C82 H82B 107.5 . . ?
H82A C82 H82B 107.0 . . ?

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
C21 P2 C1 C2 -155.8(2) . . . . ?
C15 P2 C1 C2 92.2(2) . . . . ?
Ni1 P2 C1 C2 -31.1(2) . . . . ?
P2 C1 C2 P1 48.2(3) . . . . ?
C3 P1 C2 C1 -179.3(2) . . . . ?
C9 P1 C2 C1 68.6(2) . . . . ?
Ni1 P1 C2 C1 -47.6(2) . . . . ?
C9 P1 C3 C4 127.5(3) . . . . ?
C2 P1 C3 C4 18.1(3) . . . . ?
Ni1 P1 C3 C4 -106.4(3) . . . . ?
C9 P1 C3 C8 -56.7(3) . . . . ?
C2 P1 C3 C8 -166.1(2) . . . . ?
Ni1 P1 C3 C8 69.4(3) . . . . ?
C8 C3 C4 C5 -0.5(5) . . . . ?
P1 C3 C4 C5 175.3(2) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
C4 C5 C6 C7 0.0(5) . . . . ?
C5 C6 C7 C8 -0.1(6) . . . . ?
C6 C7 C8 C3 -0.1(5) . . . . ?
C4 C3 C8 C7 0.4(5) . . . . ?
P1 C3 C8 C7 -175.5(3) . . . . ?
C3 P1 C9 C14 129.9(3) . . . . ?
C2 P1 C9 C14 -116.5(3) . . . . ?
Ni1 P1 C9 C14 -2.2(3) . . . . ?
C3 P1 C9 C10 -55.6(3) . . . . ?
C2 P1 C9 C10 58.0(3) . . . . ?
Ni1 P1 C9 C10 172.4(3) . . . . ?
C14 C9 C10 C11 2.3(6) . . . . ?
P1 C9 C10 C11 -172.3(3) . . . . ?
C9 C10 C11 C12 0.3(7) . . . . ?
C10 C11 C12 C13 -2.4(7) . . . . ?
C11 C12 C13 C14 1.8(7) . . . . ?
C10 C9 C14 C13 -2.8(5) . . . . ?
P1 C9 C14 C13 171.7(3) . . . . ?
C12 C13 C14 C9 0.8(6) . . . . ?
C21 P2 C15 C20 117.7(3) . . . . ?
C1 P2 C15 C20 -128.7(3) . . . . ?
Ni1 P2 C15 C20 -9.0(3) . . . . ?
C21 P2 C15 C16 -62.1(3) . . . . ?
C1 P2 C15 C16 51.4(3) . . . . ?
Ni1 P2 C15 C16 171.2(2) . . . . ?
C20 C15 C16 C17 0.4(5) . . . . ?
P2 C15 C16 C17 -179.8(3) . . . . ?
C15 C16 C17 C18 0.1(5) . . . . ?
C16 C17 C18 C19 -0.4(5) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
C18 C19 C20 C15 0.3(5) . . . . ?
C16 C15 C20 C19 -0.6(5) . . . . ?
P2 C15 C20 C19 179.6(2) . . . . ?
C15 P2 C21 C22 -30.6(3) . . . . ?
C1 P2 C21 C22 -141.5(3) . . . . ?
Ni1 P2 C21 C22 96.5(3) . . . . ?
C15 P2 C21 C26 156.6(3) . . . . ?
C1 P2 C21 C26 45.8(3) . . . . ?
Ni1 P2 C21 C26 -76.2(3) . . . . ?
C26 C21 C22 C23 -1.0(5) . . . . ?
P2 C21 C22 C23 -173.8(3) . . . . ?
C21 C22 C23 C24 0.4(5) . . . . ?
C22 C23 C24 C25 -0.1(6) . . . . ?
C23 C24 C25 C26 0.4(6) . . . . ?
C24 C25 C26 C21 -0.9(6) . . . . ?
C22 C21 C26 C25 1.3(5) . . . . ?
P2 C21 C26 C25 174.1(3) . . . . ?
Ni1 S1 C27 C28 -174.7(3) . . . . ?
Ni1 S1 C27 S2 2.77(12) . . . . ?
Ni1 S2 C27 C28 174.8(3) . . . . ?
Ni1 S2 C27 S1 -2.75(12) . . . . ?
S1 C27 C28 C29 178.5(2) . . . . ?
S2 C27 C28 C29 1.5(4) . . . . ?
S1 C27 C28 C30 1.5(5) . . . . ?
S2 C27 C28 C30 -175.5(2) . . . . ?
C27 C28 C30 C31 147.8(3) . . . . ?
C29 C28 C30 C31 -29.1(5) . . . . ?
C27 C28 C30 C35 -31.8(5) . . . . ?
C29 C28 C30 C35 151.3(4) . . . . ?
C35 C30 C31 C32 1.7(5) . . . . ?
C28 C30 C31 C32 -177.9(3) . . . . ?
C30 C31 C32 C33 0.8(6) . . . . ?
C36 O1 C33 C32 10.3(5) . . . . ?
C36 O1 C33 C34 -169.1(3) . . . . ?
C31 C32 C33 O1 178.2(3) . . . . ?
C31 C32 C33 C34 -2.4(6) . . . . ?
O1 C33 C34 C35 -179.0(4) . . . . ?
C32 C33 C34 C35 1.5(6) . . . . ?
C33 C34 C35 C30 1.0(7) . . . . ?
C31 C30 C35 C34 -2.6(6) . . . . ?
C28 C30 C35 C34 177.0(4) . . . . ?
C55 P4 C41 C42 163.1(2) . . . . ?
C61 P4 C41 C42 -84.6(2) . . . . ?
Ni2 P4 C41 C42 34.4(2) . . . . ?
P4 C41 C42 P3 -46.6(3) . . . . ?
C43 P3 C42 C41 -79.2(2) . . . . ?
C49 P3 C42 C41 168.4(2) . . . . ?
Ni2 P3 C42 C41 41.1(2) . . . . ?
C49 P3 C43 C44 111.7(3) . . . . ?
C42 P3 C43 C44 0.7(3) . . . . ?
Ni2 P3 C43 C44 -117.3(3) . . . . ?
C49 P3 C43 C48 -72.8(3) . . . . ?
C42 P3 C43 C48 176.2(3) . . . . ?
Ni2 P3 C43 C48 58.2(3) . . . . ?
C48 C43 C44 C45 -1.7(5) . . . . ?
P3 C43 C44 C45 173.8(3) . . . . ?
C43 C44 C45 C46 0.7(5) . . . . ?
C44 C45 C46 C47 0.9(5) . . . . ?
C45 C46 C47 C48 -1.5(5) . . . . ?
C46 C47 C48 C43 0.5(5) . . . . ?
C44 C43 C48 C47 1.1(5) . . . . ?
P3 C43 C48 C47 -174.6(3) . . . . ?
C43 P3 C49 C50 -23.8(4) . . . . ?
C42 P3 C49 C50 88.8(3) . . . . ?
Ni2 P3 C49 C50 -150.8(3) . . . . ?
C43 P3 C49 C54 161.1(3) . . . . ?
C42 P3 C49 C54 -86.2(3) . . . . ?
Ni2 P3 C49 C54 34.2(3) . . . . ?
C54 C49 C50 C51 -0.3(6) . . . . ?
P3 C49 C50 C51 -175.3(3) . . . . ?
C49 C50 C51 C52 -0.5(7) . . . . ?
C50 C51 C52 C53 1.0(8) . . . . ?
C51 C52 C53 C54 -0.6(8) . . . . ?
C52 C53 C54 C49 -0.3(7) . . . . ?
C50 C49 C54 C53 0.7(6) . . . . ?
P3 C49 C54 C53 175.9(3) . . . . ?
C61 P4 C55 C60 53.8(3) . . . . ?
C41 P4 C55 C60 165.3(3) . . . . ?
Ni2 P4 C55 C60 -70.7(3) . . . . ?
C61 P4 C55 C56 -133.4(3) . . . . ?
C41 P4 C55 C56 -21.9(3) . . . . ?
Ni2 P4 C55 C56 102.1(3) . . . . ?
C60 C55 C56 C57 0.5(5) . . . . ?
P4 C55 C56 C57 -172.1(3) . . . . ?
C55 C56 C57 C58 -0.5(5) . . . . ?
C56 C57 C58 C59 0.4(6) . . . . ?
C57 C58 C59 C60 -0.2(6) . . . . ?
C56 C55 C60 C59 -0.4(5) . . . . ?
P4 C55 C60 C59 172.6(3) . . . . ?
C58 C59 C60 C55 0.2(6) . . . . ?
C55 P4 C61 C62 54.4(4) . . . . ?
C41 P4 C61 C62 -59.0(3) . . . . ?
Ni2 P4 C61 C62 -177.1(3) . . . . ?
C55 P4 C61 C66 -127.1(3) . . . . ?
C41 P4 C61 C66 119.5(3) . . . . ?
Ni2 P4 C61 C66 1.4(4) . . . . ?
C66 C61 C62 C63 0.7(6) . . . . ?
P4 C61 C62 C63 179.2(3) . . . . ?
C61 C62 C63 C64 -0.9(8) . . . . ?
C62 C63 C64 C65 1.1(10) . . . . ?
C63 C64 C65 C66 -1.1(12) . . . . ?
C64 C65 C66 C61 0.9(11) . . . . ?
C62 C61 C66 C65 -0.7(7) . . . . ?
P4 C61 C66 C65 -179.3(5) . . . . ?
Ni2 S4 C67 C68 179.6(3) . . . . ?
Ni2 S4 C67 S3 2.29(14) . . . . ?
Ni2 S3 C67 C68 -179.6(3) . . . . ?
Ni2 S3 C67 S4 -2.31(14) . . . . ?
S4 C67 C68 C70A -170.3(4) . . . . ?
S3 C67 C68 C70A 6.4(6) . . . . ?
S4 C67 C68 C69A 6.8(6) . . . . ?
S3 C67 C68 C69A -176.5(5) . . . . ?
S4 C67 C68 C69 -176.4(5) . . . . ?
S3 C67 C68 C69 0.3(6) . . . . ?
S4 C67 C68 C70 3.3(6) . . . . ?
S3 C67 C68 C70 -180.0(4) . . . . ?
C67 C68 C70 C71 30.4(6) . . . . ?
C69 C68 C70 C71 -149.9(6) . . . . ?
C67 C68 C70 C75 -149.9(4) . . . . ?
C69 C68 C70 C75 29.8(7) . . . . ?
C75 C70 C71 C72 0.0 . . . . ?
C68 C70 C71 C72 179.6(5) . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 O2 -179.4(7) . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
O2 C73 C74 C75 179.3(7) . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C70 0.0 . . . . ?
C71 C70 C75 C74 0.0 . . . . ?
C68 C70 C75 C74 -179.6(5) . . . . ?
C72 C73 O2 C76 -169.1(11) . . . . ?
C74 C73 O2 C76 11.5(14) . . . . ?
C67 C68 C70A C71A 144.3(4) . . . . ?
C69A C68 C70A C71A -32.4(8) . . . . ?
C67 C68 C70A C75A -35.8(7) . . . . ?
C69A C68 C70A C75A 147.5(6) . . . . ?
C75A C70A C71A C72A 0.0 . . . . ?
C68 C70A C71A C72A 179.9(6) . . . . ?
C70A C71A C72A C73A 0.0 . . . . ?
C71A C72A C73A O2A 179.8(7) . . . . ?
C71A C72A C73A C74A 0.0 . . . . ?
O2A C73A C74A C75A -179.8(7) . . . . ?
C72A C73A C74A C75A 0.0 . . . . ?
C73A C74A C75A C70A 0.0 . . . . ?
C71A C70A C75A C74A 0.0 . . . . ?
C68 C70A C75A C74A -179.9(7) . . . . ?
C74A C73A O2A C76A -33.7(16) . . . . ?
C72A C73A O2A C76A 146.5(13) . . . . ?

_refine_diff_density_max         0.938
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.071

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

data_Ni-L1
_database_code_depnum_ccdc_archive 'CCDC 2239761'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-02-03 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H31 N Ni O P2 S2, C H Cl3'
_chemical_formula_sum            'C37 H32 Cl3 N Ni O P2 S2'
_chemical_formula_weight         797.75

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'
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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.1870(4)
_cell_length_b                   15.6264(6)
_cell_length_c                   15.9554(5)
_cell_angle_alpha                76.974(3)
_cell_angle_beta                 89.738(2)
_cell_angle_gamma                81.370(3)
_cell_volume                     3645.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12024
_cell_measurement_theta_min      4.1690
_cell_measurement_theta_max      72.6830

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.036
_exptl_absorpt_coefficient_mu    4.938
_shelx_estimated_absorpt_T_min   0.366
_shelx_estimated_absorpt_T_max   0.842
_exptl_absorpt_correction_T_min  0.50970
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.599
_oxdiff_exptl_absorpt_empirical_full_max 1.707
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            26634
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.595
_diffrn_reflns_theta_max         73.054
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             14071
_reflns_number_gt                11465
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 both CHCL3 solvent molecules are disordered over two sites in the ratio 1:1
 and 40:60
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0669P)²+4.4815P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14071
_refine_ls_number_parameters     923
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1474
_refine_ls_wR_factor_gt          0.1387
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.81347(4) 0.37693(4) 0.34618(3) 0.02133(13) Uani 1 1 d . . . . .
P1 P 0.78514(6) 0.51965(6) 0.29309(5) 0.02289(17) Uani 1 1 d . . . . .
P2 P 0.83397(5) 0.36372(6) 0.21518(5) 0.02101(17) Uani 1 1 d . . . . .
S1 S 0.77938(6) 0.37268(5) 0.48134(5) 0.02763(18) Uani 1 1 d . . . . .
S2 S 0.85804(5) 0.23640(6) 0.40509(5) 0.02718(18) Uani 1 1 d . . . . .
N1 N 0.7405(3) 0.2487(2) 0.7066(2) 0.0485(10) Uani 1 1 d . . . . .
O1 O 0.7257(2) 0.0588(2) 0.6390(2) 0.0502(8) Uani 1 1 d . . . . .
C1 C 0.8408(2) 0.4737(2) 0.1453(2) 0.0260(7) Uani 1 1 d . . . . .
H1A H 0.900651 0.490053 0.150665 0.031 Uiso 1 1 calc R U . . .
H1B H 0.828943 0.473580 0.084358 0.031 Uiso 1 1 calc R U . . .
C2 C 0.7698(2) 0.5390(2) 0.1760(2) 0.0260(7) Uani 1 1 d . . . . .
H2A H 0.709498 0.528901 0.161188 0.031 Uiso 1 1 calc R U . . .
H2B H 0.776602 0.600877 0.148169 0.031 Uiso 1 1 calc R U . . .
C3 C 0.6894(2) 0.5892(3) 0.3257(2) 0.0288(7) Uani 1 1 d . . . . .
C4 C 0.6238(3) 0.5470(3) 0.3723(2) 0.0376(9) Uani 1 1 d . . . . .
H4 H 0.630730 0.483998 0.388915 0.045 Uiso 1 1 calc R U . . .
C5 C 0.5478(3) 0.5988(4) 0.3939(3) 0.0464(11) Uani 1 1 d . . . . .
H5 H 0.502779 0.570657 0.425544 0.056 Uiso 1 1 calc R U . . .
C6 C 0.5373(3) 0.6899(4) 0.3701(3) 0.0481(11) Uani 1 1 d . . . . .
H6 H 0.485239 0.724374 0.385253 0.058 Uiso 1 1 calc R U . . .
C7 C 0.6023(3) 0.7314(3) 0.3241(3) 0.0457(10) Uani 1 1 d . . . . .
H7 H 0.595218 0.794445 0.307904 0.055 Uiso 1 1 calc R U . . .
C8 C 0.6781(3) 0.6812(3) 0.3014(2) 0.0362(8) Uani 1 1 d . . . . .
H8 H 0.722346 0.709896 0.269077 0.043 Uiso 1 1 calc R U . . .
C9 C 0.8852(2) 0.5674(2) 0.3063(2) 0.0238(6) Uani 1 1 d . . . . .
C10 C 0.9035(2) 0.6464(2) 0.2531(2) 0.0300(7) Uani 1 1 d . . . . .
H10 H 0.862779 0.677907 0.207658 0.036 Uiso 1 1 calc R U . . .
C11 C 0.9815(3) 0.6790(3) 0.2666(2) 0.0342(8) Uani 1 1 d . . . . .
H11 H 0.993574 0.733056 0.230657 0.041 Uiso 1 1 calc R U . . .
C12 C 1.0415(2) 0.6328(3) 0.3323(3) 0.0347(8) Uani 1 1 d . . . . .
H12 H 1.094383 0.655510 0.341643 0.042 Uiso 1 1 calc R U . . .
C13 C 1.0245(2) 0.5538(3) 0.3842(2) 0.0325(8) Uani 1 1 d . . . . .
H13 H 1.066239 0.521922 0.428683 0.039 Uiso 1 1 calc R U . . .
C14 C 0.9469(2) 0.5208(2) 0.3718(2) 0.0277(7) Uani 1 1 d . . . . .
H14 H 0.935593 0.466513 0.407749 0.033 Uiso 1 1 calc R U . . .
C15 C 0.9279(2) 0.2891(2) 0.1878(2) 0.0247(7) Uani 1 1 d . . . . .
C16 C 1.0115(2) 0.3165(3) 0.1784(2) 0.0307(8) Uani 1 1 d . . . . .
H16 H 1.018840 0.373475 0.186452 0.037 Uiso 1 1 calc R U . . .
C17 C 1.0837(2) 0.2607(3) 0.1572(2) 0.0349(8) Uani 1 1 d . . . . .
H17 H 1.140286 0.279928 0.149968 0.042 Uiso 1 1 calc R U . . .
C18 C 1.0738(3) 0.1777(3) 0.1468(3) 0.0383(9) Uani 1 1 d . . . . .
H18 H 1.123552 0.139842 0.132084 0.046 Uiso 1 1 calc R U . . .
C19 C 0.9920(3) 0.1492(3) 0.1575(3) 0.0439(10) Uani 1 1 d . . . . .
H19 H 0.985482 0.091609 0.150585 0.053 Uiso 1 1 calc R U . . .
C20 C 0.9185(2) 0.2053(3) 0.1785(3) 0.0363(8) Uani 1 1 d . . . . .
H20 H 0.862173 0.185630 0.186260 0.044 Uiso 1 1 calc R U . . .
C21 C 0.7355(2) 0.3321(2) 0.1733(2) 0.0236(6) Uani 1 1 d . . . . .
C22 C 0.7270(2) 0.3316(3) 0.0872(2) 0.0298(7) Uani 1 1 d . . . . .
H22 H 0.774001 0.345539 0.049445 0.036 Uiso 1 1 calc R U . . .
C23 C 0.6499(2) 0.3106(3) 0.0559(2) 0.0317(8) Uani 1 1 d . . . . .
H23 H 0.644028 0.310209 -0.003247 0.038 Uiso 1 1 calc R U . . .
C24 C 0.5812(2) 0.2903(2) 0.1109(2) 0.0312(8) Uani 1 1 d . . . . .
H24 H 0.528112 0.276563 0.089368 0.037 Uiso 1 1 calc R U . . .
C25 C 0.5902(2) 0.2899(3) 0.1965(3) 0.0363(9) Uani 1 1 d . . . . .
H25 H 0.543303 0.275519 0.234216 0.044 Uiso 1 1 calc R U . . .
C26 C 0.6672(2) 0.3105(3) 0.2281(2) 0.0301(8) Uani 1 1 d . . . . .
H26 H 0.673261 0.309726 0.287503 0.036 Uiso 1 1 calc R U . . .
C27 C 0.8193(2) 0.2582(2) 0.5024(2) 0.0212(6) Uani 1 1 d . . . . .
C28 C 0.8174(2) 0.1987(2) 0.5781(2) 0.0221(6) Uani 1 1 d . . . . .
C29 C 0.7742(3) 0.2276(2) 0.6486(2) 0.0294(7) Uani 1 1 d . . . . .
C30 C 0.8612(3) 0.1041(2) 0.5954(2) 0.0302(8) Uani 1 1 d . . . . .
C31 C 0.9523(3) 0.0828(4) 0.5833(3) 0.0546(13) Uani 1 1 d . . . . .
H31 H 0.986805 0.128552 0.561971 0.066 Uiso 1 1 calc R U . . .
C32 C 0.9925(5) -0.0066(5) 0.6029(4) 0.084(2) Uani 1 1 d . . . . .
H32 H 1.054691 -0.021066 0.596116 0.101 Uiso 1 1 calc R U . . .
C33 C 0.9437(6) -0.0720(4) 0.6314(4) 0.084(2) Uani 1 1 d . . . . .
H33 H 0.971781 -0.132200 0.642992 0.100 Uiso 1 1 calc R U . . .
C34 C 0.8551(5) -0.0534(3) 0.6436(3) 0.0712(19) Uani 1 1 d . . . . .
H34 H 0.821352 -0.100091 0.663737 0.085 Uiso 1 1 calc R U . . .
C35 C 0.8141(3) 0.0346(3) 0.6266(3) 0.0412(10) Uani 1 1 d . . . . .
C36 C 0.6736(5) -0.0101(4) 0.6711(4) 0.082(2) Uani 1 1 d . . . . .
H36A H 0.612825 0.016603 0.680548 0.123 Uiso 1 1 calc R U . . .
H36B H 0.700353 -0.046954 0.725616 0.123 Uiso 1 1 calc R U . . .
H36C H 0.672018 -0.046995 0.629143 0.123 Uiso 1 1 calc R U . . .
Ni2 Ni 0.31948(4) 0.36463(4) 0.21048(3) 0.01995(13) Uani 1 1 d . . . . .
P3 P 0.29081(5) 0.50739(5) 0.20040(5) 0.02071(16) Uani 1 1 d . . . . .
P4 P 0.33729(5) 0.35293(6) 0.34711(5) 0.02142(17) Uani 1 1 d . . . . .
S3 S 0.28859(6) 0.35715(5) 0.07747(5) 0.02344(17) Uani 1 1 d . . . . .
S4 S 0.36683(5) 0.22364(5) 0.21654(5) 0.02414(17) Uani 1 1 d . . . . .
N2 N 0.2600(3) 0.2218(2) -0.0896(2) 0.0509(10) Uani 1 1 d . . . . .
O2 O 0.2527(2) 0.02806(19) 0.1030(2) 0.0473(7) Uani 1 1 d . . . . .
C41 C 0.3443(2) 0.4630(2) 0.3682(2) 0.0261(7) Uani 1 1 d . . . . .
H41A H 0.331903 0.463298 0.429113 0.031 Uiso 1 1 calc R U . . .
H41B H 0.404236 0.479231 0.355374 0.031 Uiso 1 1 calc R U . . .
C42 C 0.2738(2) 0.5274(2) 0.3086(2) 0.0238(6) Uani 1 1 d . . . . .
H42A H 0.280155 0.589539 0.308824 0.029 Uiso 1 1 calc R U . . .
H42B H 0.213419 0.517193 0.327827 0.029 Uiso 1 1 calc R U . . .
C43 C 0.1964(2) 0.5771(2) 0.1373(2) 0.0248(7) Uani 1 1 d . . . . .
C44 C 0.1316(2) 0.5368(3) 0.1065(2) 0.0302(7) Uani 1 1 d . . . . .
H44 H 0.138609 0.473885 0.115799 0.036 Uiso 1 1 calc R U . . .
C45 C 0.0563(2) 0.5890(3) 0.0621(2) 0.0359(8) Uani 1 1 d . . . . .
H45 H 0.011807 0.561380 0.041555 0.043 Uiso 1 1 calc R U . . .
C46 C 0.0459(3) 0.6803(3) 0.0476(2) 0.0366(9) Uani 1 1 d . . . . .
H46 H -0.005280 0.715569 0.016773 0.044 Uiso 1 1 calc R U . . .
C47 C 0.1102(3) 0.7206(3) 0.0781(2) 0.0365(8) Uani 1 1 d . . . . .
H47 H 0.103065 0.783532 0.067969 0.044 Uiso 1 1 calc R U . . .
C48 C 0.1850(2) 0.6698(2) 0.1232(2) 0.0300(7) Uani 1 1 d . . . . .
H48 H 0.228584 0.697866 0.144612 0.036 Uiso 1 1 calc R U . . .
C49 C 0.3905(2) 0.5556(2) 0.1650(2) 0.0216(6) Uani 1 1 d . . . . .
C50 C 0.4078(2) 0.6352(2) 0.1837(2) 0.0273(7) Uani 1 1 d . . . . .
H50 H 0.367705 0.665036 0.217368 0.033 Uiso 1 1 calc R U . . .
C51 C 0.4830(2) 0.6702(2) 0.1531(2) 0.0300(7) Uani 1 1 d . . . . .
H51 H 0.493762 0.724719 0.164813 0.036 Uiso 1 1 calc R U . . .
C52 C 0.5431(2) 0.6263(2) 0.1054(2) 0.0288(7) Uani 1 1 d . . . . .
H52 H 0.594251 0.651207 0.083800 0.035 Uiso 1 1 calc R U . . .
C53 C 0.5284(2) 0.5460(2) 0.0892(2) 0.0293(7) Uani 1 1 d . . . . .
H53 H 0.570321 0.515076 0.057834 0.035 Uiso 1 1 calc R U . . .
C54 C 0.4523(2) 0.5107(2) 0.1189(2) 0.0259(7) Uani 1 1 d . . . . .
H54 H 0.442371 0.455735 0.107643 0.031 Uiso 1 1 calc R U . . .
C55 C 0.4295(2) 0.2774(2) 0.4065(2) 0.0282(7) Uani 1 1 d . . . . .
C56 C 0.5128(2) 0.3040(3) 0.4062(2) 0.0370(9) Uani 1 1 d . . . . .
H56 H 0.520423 0.362216 0.376304 0.044 Uiso 1 1 calc R U . . .
C57 C 0.5848(3) 0.2460(4) 0.4492(3) 0.0465(11) Uani 1 1 d . . . . .
H57 H 0.641755 0.264307 0.448168 0.056 Uiso 1 1 calc R U . . .
C58 C 0.5745(3) 0.1627(4) 0.4930(4) 0.0586(13) Uani 1 1 d . . . . .
H58 H 0.623921 0.123585 0.523155 0.070 Uiso 1 1 calc R U . . .
C59 C 0.4919(4) 0.1351(3) 0.4937(5) 0.0730(18) Uani 1 1 d . . . . .
H59 H 0.484800 0.077026 0.524149 0.088 Uiso 1 1 calc R U . . .
C60 C 0.4191(3) 0.1928(3) 0.4496(3) 0.0505(12) Uani 1 1 d . . . . .
H60 H 0.362592 0.173736 0.449381 0.061 Uiso 1 1 calc R U . . .
C61 C 0.2370(2) 0.3245(2) 0.4019(2) 0.0219(6) Uani 1 1 d . . . . .
C62 C 0.1649(2) 0.3134(3) 0.3545(2) 0.0313(8) Uani 1 1 d . . . . .
H62 H 0.170225 0.315603 0.294745 0.038 Uiso 1 1 calc R U . . .
C63 C 0.0854(3) 0.2993(3) 0.3938(3) 0.0369(9) Uani 1 1 d . . . . .
H63 H 0.036112 0.292278 0.360843 0.044 Uiso 1 1 calc R U . . .
C64 C 0.0773(2) 0.2953(3) 0.4804(3) 0.0332(8) Uani 1 1 d . . . . .
H64 H 0.022496 0.285928 0.507152 0.040 Uiso 1 1 calc R U . . .
C65 C 0.1493(3) 0.3050(3) 0.5284(2) 0.0350(8) Uani 1 1 d . . . . .
H65 H 0.143933 0.301347 0.588414 0.042 Uiso 1 1 calc R U . . .
C66 C 0.2292(2) 0.3201(3) 0.4895(2) 0.0306(7) Uani 1 1 d . . . . .
H66 H 0.278283 0.327292 0.522557 0.037 Uiso 1 1 calc R U . . .
C67 C 0.3307(2) 0.2424(2) 0.1098(2) 0.0223(6) Uani 1 1 d . . . . .
C68 C 0.3344(2) 0.1812(2) 0.0617(2) 0.0263(7) Uani 1 1 d . . . . .
C69 C 0.2931(3) 0.2047(2) -0.0219(2) 0.0345(8) Uani 1 1 d . . . . .
C70 C 0.3854(3) 0.0896(2) 0.0889(2) 0.0332(8) Uani 1 1 d . . . . .
C71 C 0.4785(3) 0.0782(3) 0.0937(4) 0.0597(14) Uani 1 1 d . . . . .
H71 H 0.507625 0.129128 0.081738 0.072 Uiso 1 1 calc R U . . .
C72 C 0.5292(4) -0.0051(4) 0.1152(5) 0.080(2) Uani 1 1 d . . . . .
H72 H 0.592425 -0.011195 0.116387 0.096 Uiso 1 1 calc R U . . .
C73 C 0.4882(4) -0.0782(3) 0.1346(5) 0.0768(19) Uani 1 1 d . . . . .
H73 H 0.522987 -0.135554 0.149965 0.092 Uiso 1 1 calc R U . . .
C74 C 0.3954(4) -0.0701(3) 0.1322(4) 0.0628(15) Uani 1 1 d . . . . .
H74 H 0.367313 -0.121636 0.146585 0.075 Uiso 1 1 calc R U . . .
C75 C 0.3443(3) 0.0135(3) 0.1088(3) 0.0401(9) Uani 1 1 d . . . . .
C76 C 0.2087(4) -0.0469(3) 0.1357(4) 0.0600(13) Uani 1 1 d . . . . .
H76A H 0.144265 -0.027407 0.134788 0.090 Uiso 1 1 calc R U . . .
H76B H 0.229906 -0.074489 0.194982 0.090 Uiso 1 1 calc R U . . .
H76C H 0.221918 -0.090286 0.099812 0.090 Uiso 1 1 calc R U . . .
C81 C 0.8631(9) -0.0749(10) 0.1330(8) 0.060(4) Uani 0.488(9) 1 d D . P A 1
H81 H 0.825984 -0.123725 0.146283 0.072 Uiso 0.488(9) 1 calc R U P A 1
Cl1 Cl 0.7919(7) 0.0299(6) 0.1025(6) 0.083(2) Uani 0.488(9) 1 d D . P A 1
Cl2 Cl 0.9299(4) -0.0881(5) 0.0486(3) 0.091(2) Uani 0.488(9) 1 d D . P A 1
Cl3 Cl 0.9279(5) -0.0774(2) 0.2239(2) 0.100(2) Uani 0.488(9) 1 d D . P A 1
C81A C 0.8290(12) -0.0495(9) 0.1117(9) 0.080(5) Uani 0.512(9) 1 d D . P A 2
H81A H 0.789789 -0.083930 0.086502 0.096 Uiso 0.512(9) 1 calc R U P A 2
Cl1A Cl 0.7769(6) 0.0606(5) 0.0942(7) 0.0828(19) Uani 0.512(9) 1 d D . P A 2
Cl2A Cl 0.9304(6) -0.0584(6) 0.0637(6) 0.141(3) Uani 0.512(9) 1 d D . P A 2
Cl3A Cl 0.8410(8) -0.0942(4) 0.2226(4) 0.178(5) Uani 0.512(9) 1 d D . P A 2
C82 C 0.7592(13) 0.9847(10) 0.3375(10) 0.103(6) Uani 0.389(3) 1 d D U P B 1
H82 H 0.815052 0.998268 0.307309 0.123 Uiso 0.389(3) 1 calc R U P B 1
Cl4 Cl 0.6655(10) 1.0724(6) 0.3050(6) 0.231(8) Uani 0.389(3) 1 d D . P B 1
Cl5 Cl 0.7689(4) 0.9706(4) 0.4481(3) 0.105(2) Uani 0.389(3) 1 d D . P B 1
Cl6 Cl 0.7213(4) 0.8891(3) 0.3157(3) 0.0915(16) Uani 0.389(3) 1 d D . P B 1
C82A C 0.6895(8) 1.0119(8) 0.3283(10) 0.105(4) Uani 0.611(3) 1 d D U P B 2
H82A H 0.713183 1.003311 0.271695 0.126 Uiso 0.611(3) 1 calc R U P B 2
Cl4A Cl 0.5779(3) 1.0490(3) 0.3128(2) 0.1284(18) Uani 0.611(3) 1 d D . P B 2
Cl5A Cl 0.74575(14) 1.09203(15) 0.3590(2) 0.0766(9) Uani 0.611(3) 1 d D . P B 2
Cl6A Cl 0.7205(3) 0.9097(2) 0.4047(3) 0.142(2) Uani 0.611(3) 1 d D . P B 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 P2 2.1627(9) . ?
Ni1 P1 2.1772(10) . ?
Ni1 S2 2.1894(10) . ?
Ni1 S1 2.2042(9) . ?
P1 C9 1.824(3) . ?
P1 C3 1.828(4) . ?
P1 C2 1.835(3) . ?
P2 C15 1.819(3) . ?
P2 C21 1.819(3) . ?
P2 C1 1.843(3) . ?
S1 C27 1.756(3) . ?
S2 C27 1.744(3) . ?
N1 C29 1.144(5) . ?
O1 C35 1.365(6) . ?
O1 C36 1.431(5) . ?
C1 C2 1.527(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.385(6) . ?
C3 C4 1.396(5) . ?
C4 C5 1.396(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.373(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.396(5) . ?
C9 C14 1.400(5) . ?
C10 C11 1.394(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.380(5) . ?
C15 C16 1.397(5) . ?
C16 C17 1.385(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.401(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.383(5) . ?
C21 C26 1.384(5) . ?
C22 C23 1.386(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.371(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.351(5) . ?
C28 C29 1.428(5) . ?
C28 C30 1.492(5) . ?
C30 C35 1.388(6) . ?
C30 C31 1.396(6) . ?
C31 C32 1.404(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.348(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.356(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(6) . ?
C34 H34 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Ni2 P4 2.1609(9) . ?
Ni2 P3 2.1770(10) . ?
Ni2 S4 2.1931(10) . ?
Ni2 S3 2.2080(9) . ?
P3 C43 1.819(3) . ?
P3 C49 1.823(3) . ?
P3 C42 1.834(3) . ?
P4 C55 1.807(4) . ?
P4 C61 1.816(3) . ?
P4 C41 1.844(3) . ?
S3 C67 1.770(3) . ?
S4 C67 1.739(3) . ?
N2 C69 1.151(5) . ?
O2 C75 1.375(5) . ?
O2 C76 1.431(5) . ?
C41 C42 1.522(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.391(5) . ?
C43 C48 1.400(5) . ?
C44 C45 1.393(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.379(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.383(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.385(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.395(4) . ?
C49 C50 1.403(5) . ?
C50 C51 1.379(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.387(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.386(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.390(5) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.378(6) . ?
C55 C56 1.389(5) . ?
C56 C57 1.385(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.362(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.385(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.397(6) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.387(5) . ?
C61 C66 1.388(5) . ?
C62 C63 1.383(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.374(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.383(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.389(5) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.349(5) . ?
C68 C69 1.423(5) . ?
C68 C70 1.492(5) . ?
C70 C71 1.398(6) . ?
C70 C75 1.399(5) . ?
C71 C72 1.380(7) . ?
C71 H71 0.9500 . ?
C72 C73 1.357(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.395(8) . ?
C73 H73 0.9500 . ?
C74 C75 1.389(6) . ?
C74 H74 0.9500 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C81 Cl2 1.714(13) . ?
C81 Cl3 1.746(12) . ?
C81 Cl1 1.789(13) . ?
C81 H81 1.0000 . ?
C81A Cl2A 1.717(15) . ?
C81A Cl1A 1.745(12) . ?
C81A Cl3A 1.750(14) . ?
C81A H81A 1.0000 . ?
C82 Cl5 1.733(15) . ?
C82 Cl6 1.782(15) . ?
C82 Cl4 1.810(16) . ?
C82 H82 1.0000 . ?
C82A Cl4A 1.706(13) . ?
C82A Cl5A 1.772(11) . ?
C82A Cl6A 1.778(12) . ?
C82A H82A 1.0000 . ?

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
P2 Ni1 P1 86.52(4) . . ?
P2 Ni1 S2 95.31(4) . . ?
P1 Ni1 S2 172.82(4) . . ?
P2 Ni1 S1 170.59(4) . . ?
P1 Ni1 S1 99.92(4) . . ?
S2 Ni1 S1 79.14(3) . . ?
C9 P1 C3 108.57(16) . . ?
C9 P1 C2 103.72(15) . . ?
C3 P1 C2 104.15(16) . . ?
C9 P1 Ni1 108.35(11) . . ?
C3 P1 Ni1 122.05(12) . . ?
C2 P1 Ni1 108.48(12) . . ?
C15 P2 C21 105.55(16) . . ?
C15 P2 C1 105.63(16) . . ?
C21 P2 C1 103.47(15) . . ?
C15 P2 Ni1 121.46(11) . . ?
C21 P2 Ni1 109.81(11) . . ?
C1 P2 Ni1 109.42(11) . . ?
C27 S1 Ni1 86.92(11) . . ?
C27 S2 Ni1 87.69(11) . . ?
C35 O1 C36 118.1(4) . . ?
C2 C1 P2 105.9(2) . . ?
C2 C1 H1A 110.6 . . ?
P2 C1 H1A 110.6 . . ?
C2 C1 H1B 110.6 . . ?
P2 C1 H1B 110.6 . . ?
H1A C1 H1B 108.7 . . ?
C1 C2 P1 107.2(2) . . ?
C1 C2 H2A 110.3 . . ?
P1 C2 H2A 110.3 . . ?
C1 C2 H2B 110.3 . . ?
P1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
C8 C3 C4 119.9(4) . . ?
C8 C3 P1 122.1(3) . . ?
C4 C3 P1 118.0(3) . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 120.0(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 120.1(4) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C3 C8 C7 120.2(4) . . ?
C3 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C14 119.2(3) . . ?
C10 C9 P1 123.0(3) . . ?
C14 C9 P1 117.7(3) . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C9 120.1(3) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
C20 C15 C16 119.5(3) . . ?
C20 C15 P2 121.2(3) . . ?
C16 C15 P2 119.3(3) . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.3(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 119.8(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 120.0(4) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C26 119.7(3) . . ?
C22 C21 P2 120.8(3) . . ?
C26 C21 P2 119.4(3) . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.1(3) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 S2 127.0(3) . . ?
C28 C27 S1 126.8(3) . . ?
S2 C27 S1 106.18(17) . . ?
C27 C28 C29 118.8(3) . . ?
C27 C28 C30 124.7(3) . . ?
C29 C28 C30 116.4(3) . . ?
N1 C29 C28 178.1(4) . . ?
C35 C30 C31 117.7(4) . . ?
C35 C30 C28 121.6(3) . . ?
C31 C30 C28 120.6(4) . . ?
C30 C31 C32 119.5(6) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C33 C32 C31 120.7(6) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 121.1(5) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C35 119.4(6) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
O1 C35 C30 115.5(3) . . ?
O1 C35 C34 122.9(5) . . ?
C30 C35 C34 121.6(5) . . ?
O1 C36 H36A 109.5 . . ?
O1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
P4 Ni2 P3 86.04(4) . . ?
P4 Ni2 S4 94.61(4) . . ?
P3 Ni2 S4 172.29(4) . . ?
P4 Ni2 S3 170.16(4) . . ?
P3 Ni2 S3 101.07(4) . . ?
S4 Ni2 S3 79.27(3) . . ?
C43 P3 C49 107.75(15) . . ?
C43 P3 C42 103.80(15) . . ?
C49 P3 C42 104.21(15) . . ?
C43 P3 Ni2 122.40(12) . . ?
C49 P3 Ni2 108.50(11) . . ?
C42 P3 Ni2 108.71(11) . . ?
C55 P4 C61 106.52(16) . . ?
C55 P4 C41 106.37(16) . . ?
C61 P4 C41 102.56(15) . . ?
C55 P4 Ni2 120.31(11) . . ?
C61 P4 Ni2 109.83(11) . . ?
C41 P4 Ni2 109.77(11) . . ?
C67 S3 Ni2 86.61(11) . . ?
C67 S4 Ni2 87.82(11) . . ?
C75 O2 C76 116.7(4) . . ?
C42 C41 P4 105.4(2) . . ?
C42 C41 H41A 110.7 . . ?
P4 C41 H41A 110.7 . . ?
C42 C41 H41B 110.7 . . ?
P4 C41 H41B 110.7 . . ?
H41A C41 H41B 108.8 . . ?
C41 C42 P3 107.1(2) . . ?
C41 C42 H42A 110.3 . . ?
P3 C42 H42A 110.3 . . ?
C41 C42 H42B 110.3 . . ?
P3 C42 H42B 110.3 . . ?
H42A C42 H42B 108.5 . . ?
C44 C43 C48 119.5(3) . . ?
C44 C43 P3 119.0(3) . . ?
C48 C43 P3 121.5(3) . . ?
C43 C44 C45 119.8(4) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 120.5(4) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 119.8(4) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C46 C47 C48 120.5(4) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C43 119.9(4) . . ?
C47 C48 H48 120.1 . . ?
C43 C48 H48 120.1 . . ?
C54 C49 C50 119.0(3) . . ?
C54 C49 P3 118.5(2) . . ?
C50 C49 P3 122.5(3) . . ?
C51 C50 C49 120.1(3) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 120.5(3) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C53 C52 C51 120.0(3) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 119.9(3) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C49 120.4(3) . . ?
C53 C54 H54 119.8 . . ?
C49 C54 H54 119.8 . . ?
C60 C55 C56 119.6(4) . . ?
C60 C55 P4 120.9(3) . . ?
C56 C55 P4 119.5(3) . . ?
C57 C56 C55 120.2(4) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C58 C57 C56 120.4(4) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C57 C58 C59 120.1(4) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 C60 120.0(5) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C55 C60 C59 119.8(4) . . ?
C55 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C62 C61 C66 119.6(3) . . ?
C62 C61 P4 119.4(3) . . ?
C66 C61 P4 120.8(3) . . ?
C63 C62 C61 120.3(3) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C64 C63 C62 120.2(3) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C65 119.8(3) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C64 C65 C66 120.4(3) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C61 C66 C65 119.6(3) . . ?
C61 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C68 C67 S4 126.5(3) . . ?
C68 C67 S3 127.3(3) . . ?
S4 C67 S3 106.26(17) . . ?
C67 C68 C69 119.8(3) . . ?
C67 C68 C70 123.3(3) . . ?
C69 C68 C70 116.7(3) . . ?
N2 C69 C68 178.5(4) . . ?
C71 C70 C75 117.8(4) . . ?
C71 C70 C68 119.3(4) . . ?
C75 C70 C68 122.9(4) . . ?
C72 C71 C70 121.8(5) . . ?
C72 C71 H71 119.1 . . ?
C70 C71 H71 119.1 . . ?
C73 C72 C71 119.5(5) . . ?
C73 C72 H72 120.2 . . ?
C71 C72 H72 120.2 . . ?
C72 C73 C74 120.7(5) . . ?
C72 C73 H73 119.6 . . ?
C74 C73 H73 119.6 . . ?
C75 C74 C73 119.8(5) . . ?
C75 C74 H74 120.1 . . ?
C73 C74 H74 120.1 . . ?
O2 C75 C74 124.0(4) . . ?
O2 C75 C70 115.8(4) . . ?
C74 C75 C70 120.2(4) . . ?
O2 C76 H76A 109.5 . . ?
O2 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
O2 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Cl2 C81 Cl3 110.3(8) . . ?
Cl2 C81 Cl1 108.4(8) . . ?
Cl3 C81 Cl1 109.8(8) . . ?
Cl2 C81 H81 109.5 . . ?
Cl3 C81 H81 109.5 . . ?
Cl1 C81 H81 109.5 . . ?
Cl2A C81A Cl1A 111.9(10) . . ?
Cl2A C81A Cl3A 110.8(10) . . ?
Cl1A C81A Cl3A 108.8(9) . . ?
Cl2A C81A H81A 108.4 . . ?
Cl1A C81A H81A 108.4 . . ?
Cl3A C81A H81A 108.4 . . ?
Cl5 C82 Cl6 108.2(9) . . ?
Cl5 C82 Cl4 104.6(10) . . ?
Cl6 C82 Cl4 103.9(9) . . ?
Cl5 C82 H82 113.1 . . ?
Cl6 C82 H82 113.1 . . ?
Cl4 C82 H82 113.1 . . ?
Cl4A C82A Cl5A 111.3(7) . . ?
Cl4A C82A Cl6A 116.2(7) . . ?
Cl5A C82A Cl6A 107.4(7) . . ?
Cl4A C82A H82A 107.2 . . ?
Cl5A C82A H82A 107.2 . . ?
Cl6A C82A H82A 107.2 . . ?

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
C15 P2 C1 C2 -172.7(2) . . . . ?
C21 P2 C1 C2 76.6(2) . . . . ?
Ni1 P2 C1 C2 -40.4(2) . . . . ?
P2 C1 C2 P1 50.0(2) . . . . ?
C9 P1 C2 C1 73.7(2) . . . . ?
C3 P1 C2 C1 -172.7(2) . . . . ?
Ni1 P1 C2 C1 -41.3(2) . . . . ?
C9 P1 C3 C8 43.8(3) . . . . ?
C2 P1 C3 C8 -66.3(3) . . . . ?
Ni1 P1 C3 C8 170.8(2) . . . . ?
C9 P1 C3 C4 -140.1(3) . . . . ?
C2 P1 C3 C4 109.9(3) . . . . ?
Ni1 P1 C3 C4 -13.0(3) . . . . ?
C8 C3 C4 C5 -0.4(5) . . . . ?
P1 C3 C4 C5 -176.6(3) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C4 C5 C6 C7 0.0(6) . . . . ?
C5 C6 C7 C8 0.4(6) . . . . ?
C4 C3 C8 C7 0.8(5) . . . . ?
P1 C3 C8 C7 176.9(3) . . . . ?
C6 C7 C8 C3 -0.8(6) . . . . ?
C3 P1 C9 C10 -71.1(3) . . . . ?
C2 P1 C9 C10 39.3(3) . . . . ?
Ni1 P1 C9 C10 154.4(3) . . . . ?
C3 P1 C9 C14 110.5(3) . . . . ?
C2 P1 C9 C14 -139.1(3) . . . . ?
Ni1 P1 C9 C14 -24.0(3) . . . . ?
C14 C9 C10 C11 -1.4(5) . . . . ?
P1 C9 C10 C11 -179.8(3) . . . . ?
C9 C10 C11 C12 0.6(6) . . . . ?
C10 C11 C12 C13 0.5(6) . . . . ?
C11 C12 C13 C14 -0.9(6) . . . . ?
C12 C13 C14 C9 0.1(6) . . . . ?
C10 C9 C14 C13 1.0(5) . . . . ?
P1 C9 C14 C13 179.5(3) . . . . ?
C21 P2 C15 C20 -27.7(3) . . . . ?
C1 P2 C15 C20 -136.9(3) . . . . ?
Ni1 P2 C15 C20 97.9(3) . . . . ?
C21 P2 C15 C16 154.0(3) . . . . ?
C1 P2 C15 C16 44.8(3) . . . . ?
Ni1 P2 C15 C16 -80.4(3) . . . . ?
C20 C15 C16 C17 1.9(5) . . . . ?
P2 C15 C16 C17 -179.7(3) . . . . ?
C15 C16 C17 C18 -1.0(6) . . . . ?
C16 C17 C18 C19 -0.2(6) . . . . ?
C17 C18 C19 C20 0.5(7) . . . . ?
C16 C15 C20 C19 -1.6(6) . . . . ?
P2 C15 C20 C19 -179.9(3) . . . . ?
C18 C19 C20 C15 0.4(7) . . . . ?
C15 P2 C21 C22 -56.6(3) . . . . ?
C1 P2 C21 C22 54.1(3) . . . . ?
Ni1 P2 C21 C22 170.9(3) . . . . ?
C15 P2 C21 C26 125.1(3) . . . . ?
C1 P2 C21 C26 -124.2(3) . . . . ?
Ni1 P2 C21 C26 -7.4(3) . . . . ?
C26 C21 C22 C23 0.9(6) . . . . ?
P2 C21 C22 C23 -177.4(3) . . . . ?
C21 C22 C23 C24 0.0(6) . . . . ?
C22 C23 C24 C25 -0.7(6) . . . . ?
C23 C24 C25 C26 0.5(6) . . . . ?
C22 C21 C26 C25 -1.1(6) . . . . ?
P2 C21 C26 C25 177.2(3) . . . . ?
C24 C25 C26 C21 0.4(6) . . . . ?
Ni1 S2 C27 C28 175.8(3) . . . . ?
Ni1 S2 C27 S1 -2.16(14) . . . . ?
Ni1 S1 C27 C28 -175.8(3) . . . . ?
Ni1 S1 C27 S2 2.15(13) . . . . ?
S2 C27 C28 C29 -173.2(3) . . . . ?
S1 C27 C28 C29 4.4(5) . . . . ?
S2 C27 C28 C30 9.6(5) . . . . ?
S1 C27 C28 C30 -172.9(3) . . . . ?
C27 C28 C30 C35 -126.0(4) . . . . ?
C29 C28 C30 C35 56.7(5) . . . . ?
C27 C28 C30 C31 56.2(5) . . . . ?
C29 C28 C30 C31 -121.1(4) . . . . ?
C35 C30 C31 C32 -0.1(6) . . . . ?
C28 C30 C31 C32 177.8(4) . . . . ?
C30 C31 C32 C33 1.5(8) . . . . ?
C31 C32 C33 C34 -1.5(10) . . . . ?
C32 C33 C34 C35 0.0(9) . . . . ?
C36 O1 C35 C30 -180.0(4) . . . . ?
C36 O1 C35 C34 0.0(6) . . . . ?
C31 C30 C35 O1 178.6(4) . . . . ?
C28 C30 C35 O1 0.8(5) . . . . ?
C31 C30 C35 C34 -1.3(6) . . . . ?
C28 C30 C35 C34 -179.2(4) . . . . ?
C33 C34 C35 O1 -178.6(5) . . . . ?
C33 C34 C35 C30 1.4(7) . . . . ?
C55 P4 C41 C42 172.8(2) . . . . ?
C61 P4 C41 C42 -75.6(2) . . . . ?
Ni2 P4 C41 C42 41.1(2) . . . . ?
P4 C41 C42 P3 -50.3(2) . . . . ?
C43 P3 C42 C41 173.3(2) . . . . ?
C49 P3 C42 C41 -73.9(2) . . . . ?
Ni2 P3 C42 C41 41.6(2) . . . . ?
C49 P3 C43 C44 138.1(3) . . . . ?
C42 P3 C43 C44 -111.8(3) . . . . ?
Ni2 P3 C43 C44 11.4(3) . . . . ?
C49 P3 C43 C48 -45.6(3) . . . . ?
C42 P3 C43 C48 64.5(3) . . . . ?
Ni2 P3 C43 C48 -172.3(2) . . . . ?
C48 C43 C44 C45 0.1(5) . . . . ?
P3 C43 C44 C45 176.5(3) . . . . ?
C43 C44 C45 C46 0.6(6) . . . . ?
C44 C45 C46 C47 -0.6(6) . . . . ?
C45 C46 C47 C48 -0.1(6) . . . . ?
C46 C47 C48 C43 0.8(6) . . . . ?
C44 C43 C48 C47 -0.8(5) . . . . ?
P3 C43 C48 C47 -177.1(3) . . . . ?
C43 P3 C49 C54 -109.7(3) . . . . ?
C42 P3 C49 C54 140.4(3) . . . . ?
Ni2 P3 C49 C54 24.7(3) . . . . ?
C43 P3 C49 C50 71.3(3) . . . . ?
C42 P3 C49 C50 -38.6(3) . . . . ?
Ni2 P3 C49 C50 -154.3(3) . . . . ?
C54 C49 C50 C51 3.0(5) . . . . ?
P3 C49 C50 C51 -178.0(3) . . . . ?
C49 C50 C51 C52 -1.4(5) . . . . ?
C50 C51 C52 C53 -1.0(5) . . . . ?
C51 C52 C53 C54 1.7(5) . . . . ?
C52 C53 C54 C49 -0.1(5) . . . . ?
C50 C49 C54 C53 -2.2(5) . . . . ?
P3 C49 C54 C53 178.7(3) . . . . ?
C61 P4 C55 C60 30.5(4) . . . . ?
C41 P4 C55 C60 139.4(3) . . . . ?
Ni2 P4 C55 C60 -95.2(3) . . . . ?
C61 P4 C55 C56 -151.8(3) . . . . ?
C41 P4 C55 C56 -42.9(3) . . . . ?
Ni2 P4 C55 C56 82.5(3) . . . . ?
C60 C55 C56 C57 -0.3(6) . . . . ?
P4 C55 C56 C57 -178.0(3) . . . . ?
C55 C56 C57 C58 -0.7(6) . . . . ?
C56 C57 C58 C59 1.0(8) . . . . ?
C57 C58 C59 C60 -0.2(9) . . . . ?
C56 C55 C60 C59 1.1(7) . . . . ?
P4 C55 C60 C59 178.8(4) . . . . ?
C58 C59 C60 C55 -0.8(9) . . . . ?
C55 P4 C61 C62 -131.4(3) . . . . ?
C41 P4 C61 C62 117.0(3) . . . . ?
Ni2 P4 C61 C62 0.4(3) . . . . ?
C55 P4 C61 C66 53.3(3) . . . . ?
C41 P4 C61 C66 -58.2(3) . . . . ?
Ni2 P4 C61 C66 -174.9(3) . . . . ?
C66 C61 C62 C63 0.9(6) . . . . ?
P4 C61 C62 C63 -174.5(3) . . . . ?
C61 C62 C63 C64 -0.5(6) . . . . ?
C62 C63 C64 C65 -0.4(6) . . . . ?
C63 C64 C65 C66 1.0(6) . . . . ?
C62 C61 C66 C65 -0.3(5) . . . . ?
P4 C61 C66 C65 175.0(3) . . . . ?
C64 C65 C66 C61 -0.6(6) . . . . ?
Ni2 S4 C67 C68 -178.1(3) . . . . ?
Ni2 S4 C67 S3 2.00(13) . . . . ?
Ni2 S3 C67 C68 178.1(3) . . . . ?
Ni2 S3 C67 S4 -1.99(13) . . . . ?
S4 C67 C68 C69 173.0(3) . . . . ?
S3 C67 C68 C69 -7.1(5) . . . . ?
S4 C67 C68 C70 -11.2(5) . . . . ?
S3 C67 C68 C70 168.7(3) . . . . ?
C67 C68 C70 C71 -68.3(6) . . . . ?
C69 C68 C70 C71 107.6(5) . . . . ?
C67 C68 C70 C75 112.8(4) . . . . ?
C69 C68 C70 C75 -71.2(5) . . . . ?
C75 C70 C71 C72 1.5(8) . . . . ?
C68 C70 C71 C72 -177.4(5) . . . . ?
C70 C71 C72 C73 -1.8(11) . . . . ?
C71 C72 C73 C74 0.6(11) . . . . ?
C72 C73 C74 C75 0.7(10) . . . . ?
C76 O2 C75 C74 9.8(7) . . . . ?
C76 O2 C75 C70 -170.6(4) . . . . ?
C73 C74 C75 O2 178.7(5) . . . . ?
C73 C74 C75 C70 -1.0(8) . . . . ?
C71 C70 C75 O2 -179.8(4) . . . . ?
C68 C70 C75 O2 -0.9(6) . . . . ?
C71 C70 C75 C74 -0.1(7) . . . . ?
C68 C70 C75 C74 178.7(4) . . . . ?

_refine_diff_density_max         0.976
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.084


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CHCl3'
