# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_e16gkk4
_database_code_depnum_ccdc_archive 'CCDC 2144697'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2022-01-26 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H30 Ni O2 P2 S2, C H Cl3'
_chemical_formula_sum            'C33 H31 Cl3 Ni O2 P2 S2'
_chemical_formula_weight         750.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   10.6800(3)
_cell_length_b                   12.5165(3)
_cell_length_c                   13.2741(4)
_cell_angle_alpha                89.198(2)
_cell_angle_beta                 74.574(2)
_cell_angle_gamma                81.894(2)
_cell_volume                     1692.90(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10932
_cell_measurement_theta_min      3.9820
_cell_measurement_theta_max      29.8750

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.058
_shelx_estimated_absorpt_T_min   0.620
_shelx_estimated_absorpt_T_max   0.816
_exptl_absorpt_correction_T_min  0.89390
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.870
_oxdiff_exptl_absorpt_empirical_full_max 1.270
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            25119
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.289
_diffrn_reflns_theta_max         30.280
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8921
_reflns_number_gt                7300
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT 
G.M.Sheldrick,Acta Crystallogr.,Sect. A: Found.Crystallogr., 2008, 64,112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/7 (Sheldrick, 2014)
 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)+(0.0275P)²+0.7457P] 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         8921
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0739
_refine_ls_wR_factor_gt          0.0682
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.002
_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
Ni Ni 0.69089(2) 0.76279(2) 0.62978(2) 0.01416(6) Uani 1 1 d . . . . .
P1 P 0.52399(4) 0.71018(3) 0.74092(3) 0.01472(9) Uani 1 1 d . . . . .
P2 P 0.62524(4) 0.69262(3) 0.50721(3) 0.01547(9) Uani 1 1 d . . . . .
S1 S 0.77298(4) 0.83445(4) 0.74310(3) 0.01873(9) Uani 1 1 d . . . . .
S2 S 0.87462(4) 0.80349(4) 0.52858(3) 0.01924(9) Uani 1 1 d . . . . .
O1 O 1.24246(12) 0.90090(12) 0.59338(12) 0.0329(3) Uani 1 1 d . . . . .
O2 O 0.99117(17) 0.88421(15) 0.83434(12) 0.0515(5) Uani 1 1 d . . . . .
C1 C 0.40490(16) 0.68538(14) 0.67038(13) 0.0186(3) Uani 1 1 d . . . . .
H1A H 0.3402 0.6420 0.7129 0.022 Uiso 1 1 calc R U . . .
H1B H 0.3574 0.7545 0.6543 0.022 Uiso 1 1 calc R U . . .
C2 C 0.48314(17) 0.62386(14) 0.56956(13) 0.0192(3) Uani 1 1 d . . . . .
H2A H 0.4268 0.6216 0.5215 0.023 Uiso 1 1 calc R U . . .
H2B H 0.5138 0.5487 0.5855 0.023 Uiso 1 1 calc R U . . .
C3 C 0.57347(17) 0.57877(13) 0.79029(13) 0.0180(3) Uani 1 1 d . . . . .
C4 C 0.70586(18) 0.53706(15) 0.76867(15) 0.0239(4) Uani 1 1 d . . . . .
H4 H 0.7698 0.5777 0.7289 0.029 Uiso 1 1 calc R U . . .
C5 C 0.7456(2) 0.43686(16) 0.80445(17) 0.0310(4) Uani 1 1 d . . . . .
H5 H 0.8362 0.4089 0.7887 0.037 Uiso 1 1 calc R U . . .
C6 C 0.6535(2) 0.37790(16) 0.86281(16) 0.0325(5) Uani 1 1 d . . . . .
H6 H 0.6808 0.3096 0.8882 0.039 Uiso 1 1 calc R U . . .
C7 C 0.5214(2) 0.41782(17) 0.88453(17) 0.0361(5) Uani 1 1 d . . . . .
H7 H 0.4581 0.3765 0.9240 0.043 Uiso 1 1 calc R U . . .
C8 C 0.48111(19) 0.51798(16) 0.84886(15) 0.0284(4) Uani 1 1 d . . . . .
H8 H 0.3903 0.5453 0.8644 0.034 Uiso 1 1 calc R U . . .
C9 C 0.43575(16) 0.79232(13) 0.85571(13) 0.0175(3) Uani 1 1 d . . . . .
C10 C 0.50260(17) 0.81068(14) 0.92930(13) 0.0204(4) Uani 1 1 d . . . . .
H10 H 0.5898 0.7759 0.9210 0.025 Uiso 1 1 calc R U . . .
C11 C 0.44249(19) 0.87943(15) 1.01443(14) 0.0259(4) Uani 1 1 d . . . . .
H11 H 0.4891 0.8926 1.0637 0.031 Uiso 1 1 calc R U . . .
C12 C 0.3147(2) 0.92912(16) 1.02794(15) 0.0299(4) Uani 1 1 d . . . . .
H12 H 0.2737 0.9766 1.0862 0.036 Uiso 1 1 calc R U . . .
C13 C 0.2467(2) 0.90952(17) 0.95630(16) 0.0316(4) Uani 1 1 d . . . . .
H13 H 0.1584 0.9424 0.9664 0.038 Uiso 1 1 calc R U . . .
C14 C 0.30689(17) 0.84217(15) 0.86981(15) 0.0246(4) Uani 1 1 d . . . . .
H14 H 0.2603 0.8300 0.8202 0.030 Uiso 1 1 calc R U . . .
C15 C 0.74253(16) 0.58860(14) 0.42520(13) 0.0188(3) Uani 1 1 d . . . . .
C16 C 0.7981(2) 0.50301(16) 0.47480(16) 0.0316(4) Uani 1 1 d . . . . .
H16 H 0.7740 0.5009 0.5490 0.038 Uiso 1 1 calc R U . . .
C17 C 0.8879(2) 0.42107(17) 0.41706(18) 0.0378(5) Uani 1 1 d . . . . .
H17 H 0.9246 0.3629 0.4518 0.045 Uiso 1 1 calc R U . . .
C18 C 0.92447(19) 0.42341(17) 0.30903(17) 0.0329(5) Uani 1 1 d . . . . .
H18 H 0.9860 0.3670 0.2694 0.039 Uiso 1 1 calc R U . . .
C19 C 0.8709(2) 0.50799(18) 0.25961(17) 0.0374(5) Uani 1 1 d . . . . .
H19 H 0.8958 0.5099 0.1854 0.045 Uiso 1 1 calc R U . . .
C20 C 0.78083(19) 0.59072(16) 0.31705(15) 0.0300(4) Uani 1 1 d . . . . .
H20 H 0.7453 0.6491 0.2819 0.036 Uiso 1 1 calc R U . . .
C21 C 0.56994(15) 0.78717(13) 0.41786(12) 0.0165(3) Uani 1 1 d . . . . .
C22 C 0.50040(17) 0.75548(15) 0.35052(13) 0.0211(4) Uani 1 1 d . . . . .
H22 H 0.4798 0.6840 0.3523 0.025 Uiso 1 1 calc R U . . .
C23 C 0.46149(17) 0.82797(15) 0.28126(14) 0.0230(4) Uani 1 1 d . . . . .
H23 H 0.4145 0.8061 0.2355 0.028 Uiso 1 1 calc R U . . .
C24 C 0.49103(17) 0.93260(15) 0.27859(14) 0.0235(4) Uani 1 1 d . . . . .
H24 H 0.4642 0.9824 0.2311 0.028 Uiso 1 1 calc R U . . .
C25 C 0.55928(18) 0.96417(15) 0.34487(14) 0.0244(4) Uani 1 1 d . . . . .
H25 H 0.5795 1.0358 0.3429 0.029 Uiso 1 1 calc R U . . .
C26 C 0.59876(17) 0.89211(14) 0.41466(14) 0.0205(4) Uani 1 1 d . . . . .
H26 H 0.6456 0.9146 0.4603 0.025 Uiso 1 1 calc R U . . .
C27 C 0.91099(16) 0.84915(13) 0.64005(13) 0.0164(3) Uani 1 1 d . . . . .
C28 C 1.02034(16) 0.88824(14) 0.64995(14) 0.0195(3) Uani 1 1 d . . . . .
C29 C 1.14244(17) 0.89069(14) 0.56726(15) 0.0226(4) Uani 1 1 d . . . . .
C30 C 1.14883(18) 0.88079(17) 0.45363(15) 0.0297(4) Uani 1 1 d . . . . .
H30A H 1.0683 0.9195 0.4408 0.045 Uiso 1 1 calc R U . . .
H30B H 1.1576 0.8044 0.4338 0.045 Uiso 1 1 calc R U . . .
H30C H 1.2247 0.9120 0.4119 0.045 Uiso 1 1 calc R U . . .
C31 C 1.02136(17) 0.93270(17) 0.75380(15) 0.0262(4) Uani 1 1 d . . . . .
C32 C 1.0535(3) 1.04492(18) 0.75778(18) 0.0427(6) Uani 1 1 d . . . . .
H32A H 1.0909 1.0681 0.6866 0.064 Uiso 1 1 calc R U . . .
H32B H 1.1172 1.0461 0.7988 0.064 Uiso 1 1 calc R U . . .
H32C H 0.9733 1.0940 0.7906 0.064 Uiso 1 1 calc R U . . .
C41 C 0.88726(19) 0.72186(17) 0.99400(16) 0.0313(4) Uani 1 1 d . . . . .
H41 H 0.8994 0.7648 0.9289 0.038 Uiso 1 1 calc R U . . .
Cl1 Cl 1.03643(6) 0.69993(6) 1.02811(6) 0.05801(18) Uani 1 1 d . . . . .
Cl2 Cl 0.76388(6) 0.79464(5) 1.09386(5) 0.04251(14) Uani 1 1 d . . . . .
Cl3 Cl 0.83974(6) 0.59814(5) 0.96964(5) 0.04405(14) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni P1 2.1661(5) . ?
Ni P2 2.1749(5) . ?
Ni S2 2.1852(5) . ?
Ni S1 2.1903(5) . ?
P1 C9 1.8094(17) . ?
P1 C3 1.8229(17) . ?
P1 C1 1.8287(17) . ?
P2 C21 1.8145(17) . ?
P2 C15 1.8175(17) . ?
P2 C2 1.8463(17) . ?
S1 C27 1.7534(17) . ?
S2 C27 1.7489(17) . ?
O1 C29 1.231(2) . ?
O2 C31 1.212(2) . ?
C1 C2 1.528(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.391(2) . ?
C3 C8 1.394(2) . ?
C4 C5 1.385(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.393(2) . ?
C9 C14 1.394(2) . ?
C10 C11 1.384(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.385(2) . ?
C15 C16 1.393(3) . ?
C16 C17 1.383(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.388(2) . ?
C21 C22 1.398(2) . ?
C22 C23 1.384(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.366(2) . ?
C28 C29 1.468(2) . ?
C28 C31 1.497(3) . ?
C29 C30 1.498(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.497(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 Cl1 1.754(2) . ?
C41 Cl3 1.756(2) . ?
C41 Cl2 1.758(2) . ?
C41 H41 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
P1 Ni P2 87.486(17) . . ?
P1 Ni S2 172.727(19) . . ?
P2 Ni S2 96.342(18) . . ?
P1 Ni S1 97.330(17) . . ?
P2 Ni S1 175.060(18) . . ?
S2 Ni S1 78.751(17) . . ?
C9 P1 C3 105.31(8) . . ?
C9 P1 C1 107.43(8) . . ?
C3 P1 C1 104.56(8) . . ?
C9 P1 Ni 120.60(6) . . ?
C3 P1 Ni 109.67(6) . . ?
C1 P1 Ni 108.14(6) . . ?
C21 P2 C15 105.70(8) . . ?
C21 P2 C2 105.74(8) . . ?
C15 P2 C2 104.53(8) . . ?
C21 P2 Ni 115.92(6) . . ?
C15 P2 Ni 115.69(6) . . ?
C2 P2 Ni 108.26(6) . . ?
C27 S1 Ni 88.00(6) . . ?
C27 S2 Ni 88.28(5) . . ?
C2 C1 P1 106.45(11) . . ?
C2 C1 H1A 110.4 . . ?
P1 C1 H1A 110.4 . . ?
C2 C1 H1B 110.4 . . ?
P1 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
C1 C2 P2 109.00(11) . . ?
C1 C2 H2A 109.9 . . ?
P2 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
P2 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C4 C3 C8 118.82(17) . . ?
C4 C3 P1 119.77(13) . . ?
C8 C3 P1 121.41(14) . . ?
C5 C4 C3 120.73(17) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 119.93(19) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.12(18) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 120.20(18) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C3 120.19(18) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
C10 C9 C14 119.34(16) . . ?
C10 C9 P1 118.13(13) . . ?
C14 C9 P1 122.43(13) . . ?
C11 C10 C9 120.28(17) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.19(18) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 119.83(17) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.39(18) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C9 119.94(18) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
C20 C15 C16 118.58(17) . . ?
C20 C15 P2 123.77(14) . . ?
C16 C15 P2 117.64(14) . . ?
C17 C16 C15 120.62(19) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.31(19) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 119.40(19) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 120.64(19) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 120.43(18) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C26 C21 C22 119.22(16) . . ?
C26 C21 P2 119.80(13) . . ?
C22 C21 P2 120.97(13) . . ?
C23 C22 C21 120.20(17) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.09(17) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 119.89(17) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.49(17) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 120.11(16) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C28 C27 S2 129.93(13) . . ?
C28 C27 S1 125.22(13) . . ?
S2 C27 S1 104.85(9) . . ?
C27 C28 C29 126.27(16) . . ?
C27 C28 C31 119.20(15) . . ?
C29 C28 C31 114.53(15) . . ?
O1 C29 C28 118.11(17) . . ?
O1 C29 C30 119.55(17) . . ?
C28 C29 C30 122.35(16) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 C31 C32 119.24(19) . . ?
O2 C31 C28 122.98(18) . . ?
C32 C31 C28 117.67(16) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Cl1 C41 Cl3 110.23(11) . . ?
Cl1 C41 Cl2 110.71(12) . . ?
Cl3 C41 Cl2 109.82(11) . . ?
Cl1 C41 H41 108.7 . . ?
Cl3 C41 H41 108.7 . . ?
Cl2 C41 H41 108.7 . . ?

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
C9 P1 C1 C2 175.52(11) . . . . ?
C3 P1 C1 C2 -72.92(13) . . . . ?
Ni P1 C1 C2 43.89(12) . . . . ?
P1 C1 C2 P2 -47.71(14) . . . . ?
C21 P2 C2 C1 -91.78(13) . . . . ?
C15 P2 C2 C1 156.90(12) . . . . ?
Ni P2 C2 C1 33.05(13) . . . . ?
C9 P1 C3 C4 -120.60(15) . . . . ?
C1 P1 C3 C4 126.32(14) . . . . ?
Ni P1 C3 C4 10.57(16) . . . . ?
C9 P1 C3 C8 60.02(16) . . . . ?
C1 P1 C3 C8 -53.06(16) . . . . ?
Ni P1 C3 C8 -168.80(13) . . . . ?
C8 C3 C4 C5 0.1(3) . . . . ?
P1 C3 C4 C5 -179.29(15) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 C7 0.9(3) . . . . ?
C5 C6 C7 C8 -0.9(3) . . . . ?
C6 C7 C8 C3 0.4(3) . . . . ?
C4 C3 C8 C7 0.0(3) . . . . ?
P1 C3 C8 C7 179.35(16) . . . . ?
C3 P1 C9 C10 60.96(14) . . . . ?
C1 P1 C9 C10 172.00(13) . . . . ?
Ni P1 C9 C10 -63.61(14) . . . . ?
C3 P1 C9 C14 -122.70(15) . . . . ?
C1 P1 C9 C14 -11.66(17) . . . . ?
Ni P1 C9 C14 112.73(14) . . . . ?
C14 C9 C10 C11 -1.3(2) . . . . ?
P1 C9 C10 C11 175.17(13) . . . . ?
C9 C10 C11 C12 1.0(3) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
C11 C12 C13 C14 -1.4(3) . . . . ?
C12 C13 C14 C9 1.1(3) . . . . ?
C10 C9 C14 C13 0.2(3) . . . . ?
P1 C9 C14 C13 -176.09(15) . . . . ?
C21 P2 C15 C20 2.85(18) . . . . ?
C2 P2 C15 C20 114.19(17) . . . . ?
Ni P2 C15 C20 -126.88(15) . . . . ?
C21 P2 C15 C16 -178.18(15) . . . . ?
C2 P2 C15 C16 -66.84(16) . . . . ?
Ni P2 C15 C16 52.10(16) . . . . ?
C20 C15 C16 C17 -1.0(3) . . . . ?
P2 C15 C16 C17 179.92(16) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C16 C15 C20 C19 1.2(3) . . . . ?
P2 C15 C20 C19 -179.87(16) . . . . ?
C18 C19 C20 C15 -0.7(3) . . . . ?
C15 P2 C21 C26 -114.85(14) . . . . ?
C2 P2 C21 C26 134.67(14) . . . . ?
Ni P2 C21 C26 14.74(15) . . . . ?
C15 P2 C21 C22 64.02(15) . . . . ?
C2 P2 C21 C22 -46.47(15) . . . . ?
Ni P2 C21 C22 -166.39(12) . . . . ?
C26 C21 C22 C23 0.3(3) . . . . ?
P2 C21 C22 C23 -178.57(13) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C24 C25 C26 C21 0.2(3) . . . . ?
C22 C21 C26 C25 -0.3(3) . . . . ?
P2 C21 C26 C25 178.58(14) . . . . ?
Ni S2 C27 C28 176.96(17) . . . . ?
Ni S2 C27 S1 -2.94(7) . . . . ?
Ni S1 C27 C28 -176.97(15) . . . . ?
Ni S1 C27 S2 2.94(7) . . . . ?
S2 C27 C28 C29 -6.8(3) . . . . ?
S1 C27 C28 C29 173.05(13) . . . . ?
S2 C27 C28 C31 173.87(14) . . . . ?
S1 C27 C28 C31 -6.2(2) . . . . ?
C27 C28 C29 O1 -160.93(18) . . . . ?
C31 C28 C29 O1 18.4(2) . . . . ?
C27 C28 C29 C30 18.8(3) . . . . ?
C31 C28 C29 C30 -161.87(17) . . . . ?
C27 C28 C31 O2 50.7(3) . . . . ?
C29 C28 C31 O2 -128.7(2) . . . . ?
C27 C28 C31 C32 -125.5(2) . . . . ?
C29 C28 C31 C32 55.1(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C41 H41 O2 1.00 2.12 3.019(2) 149.3 .

_refine_diff_density_max         0.449
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.064


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CHCl3'
