# 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 2024

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

data_e23gkk12
_database_code_depnum_ccdc_archive 'CCDC 2325098'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2024-01-12 deposited with the CCDC.	2024-01-30 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         'C30 H24 Ni O2 P2 S2'
_chemical_formula_sum            'C30 H24 Ni O2 P2 S2'
_chemical_formula_weight         601.26

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'

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

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

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

_cell_length_a                   11.3624(4)
_cell_length_b                   14.1583(4)
_cell_length_c                   17.0895(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.425(3)
_cell_angle_gamma                90
_cell_volume                     2726.17(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11586
_cell_measurement_theta_min      3.1700
_cell_measurement_theta_max      27.5430

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.393
_exptl_crystal_size_mid          0.323
_exptl_crystal_size_min          0.065
_exptl_absorpt_coefficient_mu    1.009
_shelx_estimated_absorpt_T_min   0.692
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_T_min  0.83530
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.788
_oxdiff_exptl_absorpt_empirical_full_max 1.222
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      149.9(6)
_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_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            44123
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.802
_diffrn_reflns_theta_max         29.541
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6929
_reflns_number_gt                5371
_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 1.171.42.94a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  
;
 SHELXL-2019/2 (Sheldrick, 2019)
 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)+(0.0422P)²+4.1141P] 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         6929
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1272
_refine_ls_wR_factor_gt          0.1187
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.140
_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
Ni Ni 0.56380(4) 0.70442(3) 0.32992(2) 0.02273(11) Uani 1 1 d . . . . .
P1 P 0.59775(7) 0.58136(6) 0.26060(5) 0.02474(18) Uani 1 1 d . . . . .
P2 P 0.38039(8) 0.68845(6) 0.27871(5) 0.02625(19) Uani 1 1 d . . . . .
S1 S 0.51176(7) 0.80175(6) 0.41995(5) 0.02918(19) Uani 1 1 d . . . . .
S2 S 0.75536(7) 0.73244(6) 0.35482(5) 0.03033(19) Uani 1 1 d . . . . .
O2 O 0.6878(2) 0.95159(18) 0.57140(14) 0.0385(6) Uani 1 1 d . . . . .
O3 O 0.9307(2) 0.8888(2) 0.50400(17) 0.0523(8) Uani 1 1 d . . . . .
C1 C 0.3598(3) 0.5707(2) 0.2347(2) 0.0307(7) Uani 1 1 d . . . . .
H1A H 0.355196 0.522539 0.276237 0.037 Uiso 1 1 calc R U . . .
H1B H 0.285597 0.568302 0.197387 0.037 Uiso 1 1 calc R U . . .
C2 C 0.4667(3) 0.5523(2) 0.1916(2) 0.0323(8) Uani 1 1 d . . . . .
H2A H 0.462881 0.592242 0.143817 0.039 Uiso 1 1 calc R U . . .
H2B H 0.468835 0.485171 0.175498 0.039 Uiso 1 1 calc R U . . .
C3 C 0.6119(3) 0.4804(2) 0.32657(19) 0.0280(7) Uani 1 1 d . . . . .
C4 C 0.6055(3) 0.4914(2) 0.4065(2) 0.0332(8) Uani 1 1 d . . . . .
H4 H 0.595122 0.552498 0.427572 0.040 Uiso 1 1 calc R U . . .
C5 C 0.6141(4) 0.4135(3) 0.4553(2) 0.0435(9) Uani 1 1 d . . . . .
H5 H 0.609186 0.421263 0.510024 0.052 Uiso 1 1 calc R U . . .
C6 C 0.6295(4) 0.3255(3) 0.4260(3) 0.0527(11) Uani 1 1 d . . . . .
H6 H 0.636997 0.272516 0.460342 0.063 Uiso 1 1 calc R U . . .
C7 C 0.6342(5) 0.3134(3) 0.3462(3) 0.0581(13) Uani 1 1 d . . . . .
H7 H 0.642690 0.251893 0.325485 0.070 Uiso 1 1 calc R U . . .
C8 C 0.6267(4) 0.3908(3) 0.2966(2) 0.0447(10) Uani 1 1 d . . . . .
H8 H 0.631527 0.382639 0.241941 0.054 Uiso 1 1 calc R U . . .
C9 C 0.7234(3) 0.5726(2) 0.20586(19) 0.0271(7) Uani 1 1 d . . . . .
C10 C 0.8331(3) 0.5466(3) 0.2441(2) 0.0411(9) Uani 1 1 d . . . . .
H10 H 0.842272 0.533876 0.299131 0.049 Uiso 1 1 calc R U . . .
C11 C 0.9297(4) 0.5389(3) 0.2029(3) 0.0482(10) Uani 1 1 d . . . . .
H11 H 1.004798 0.520182 0.229314 0.058 Uiso 1 1 calc R U . . .
C12 C 0.9165(4) 0.5588(3) 0.1229(3) 0.0449(10) Uani 1 1 d . . . . .
H12 H 0.982701 0.553912 0.094386 0.054 Uiso 1 1 calc R U . . .
C13 C 0.8080(4) 0.5853(2) 0.0847(2) 0.0388(9) Uani 1 1 d . . . . .
H13 H 0.799553 0.598782 0.029746 0.047 Uiso 1 1 calc R U . . .
C14 C 0.7104(3) 0.5928(2) 0.1254(2) 0.0326(8) Uani 1 1 d . . . . .
H14 H 0.635467 0.611540 0.098769 0.039 Uiso 1 1 calc R U . . .
C15 C 0.2575(3) 0.7058(2) 0.3351(2) 0.0310(7) Uani 1 1 d . . . . .
C16 C 0.1949(3) 0.6296(3) 0.3586(2) 0.0419(9) Uani 1 1 d . . . . .
H16 H 0.214105 0.567463 0.343465 0.050 Uiso 1 1 calc R U . . .
C17 C 0.1038(4) 0.6438(3) 0.4044(3) 0.0546(11) Uani 1 1 d . . . . .
H17 H 0.060714 0.591129 0.420264 0.065 Uiso 1 1 calc R U . . .
C18 C 0.0756(3) 0.7331(3) 0.4268(3) 0.0480(10) Uani 1 1 d . . . . .
H18 H 0.013097 0.742273 0.457985 0.058 Uiso 1 1 calc R U . . .
C19 C 0.1385(3) 0.8097(3) 0.4039(2) 0.0413(9) Uani 1 1 d . . . . .
H19 H 0.119697 0.871581 0.419895 0.050 Uiso 1 1 calc R U . . .
C20 C 0.2285(3) 0.7968(3) 0.3579(2) 0.0362(8) Uani 1 1 d . . . . .
H20 H 0.270673 0.849683 0.341669 0.043 Uiso 1 1 calc R U . . .
C21 C 0.3539(3) 0.7692(2) 0.19510(19) 0.0315(7) Uani 1 1 d . . . . .
C22 C 0.2407(4) 0.7835(3) 0.1558(2) 0.0410(9) Uani 1 1 d . . . . .
H22 H 0.174542 0.753400 0.173964 0.049 Uiso 1 1 calc R U . . .
C23 C 0.2239(4) 0.8411(3) 0.0905(2) 0.0486(10) Uani 1 1 d . . . . .
H23 H 0.146254 0.851388 0.064001 0.058 Uiso 1 1 calc R U . . .
C24 C 0.3206(4) 0.8841(3) 0.0634(2) 0.0506(11) Uani 1 1 d . . . . .
H24 H 0.308997 0.922946 0.017756 0.061 Uiso 1 1 calc R U . . .
C25 C 0.4328(4) 0.8709(3) 0.1020(2) 0.0490(10) Uani 1 1 d . . . . .
H25 H 0.498660 0.900592 0.083206 0.059 Uiso 1 1 calc R U . . .
C26 C 0.4497(4) 0.8139(3) 0.1687(2) 0.0398(9) Uani 1 1 d . . . . .
H26 H 0.527172 0.805628 0.196253 0.048 Uiso 1 1 calc R U . . .
C27 C 0.6490(3) 0.8403(2) 0.45647(18) 0.0266(7) Uani 1 1 d . . . . .
C28 C 0.7118(3) 0.9014(2) 0.51846(19) 0.0305(7) Uani 1 1 d . . . . .
C29 C 0.8276(3) 0.8713(2) 0.4868(2) 0.0323(7) Uani 1 1 d . . . . .
C30 C 0.7518(3) 0.8119(2) 0.42917(18) 0.0266(7) 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 P2 2.1653(9) . ?
Ni P1 2.1693(9) . ?
Ni S2 2.1993(9) . ?
Ni S1 2.2024(9) . ?
P1 C9 1.810(3) . ?
P1 C3 1.815(3) . ?
P1 C2 1.823(3) . ?
P2 C15 1.813(3) . ?
P2 C21 1.824(3) . ?
P2 C1 1.832(3) . ?
S1 C27 1.693(3) . ?
S2 C30 1.701(3) . ?
O2 C28 1.209(4) . ?
O3 C29 1.196(4) . ?
C1 C2 1.522(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.386(5) . ?
C3 C8 1.386(5) . ?
C4 C5 1.379(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.363(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.380(5) . ?
C9 C14 1.393(5) . ?
C10 C11 1.383(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.371(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.379(5) . ?
C15 C20 1.397(5) . ?
C16 C17 1.391(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.371(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.385(5) . ?
C21 C22 1.387(5) . ?
C22 C23 1.375(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.369(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C30 1.373(4) . ?
C27 C28 1.479(5) . ?
C28 C29 1.546(5) . ?
C29 C30 1.483(5) . ?

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 Ni P1 85.71(3) . . ?
P2 Ni S2 166.86(4) . . ?
P1 Ni S2 90.52(3) . . ?
P2 Ni S1 90.94(3) . . ?
P1 Ni S1 165.17(4) . . ?
S2 Ni S1 95.76(3) . . ?
C9 P1 C3 104.73(15) . . ?
C9 P1 C2 106.46(16) . . ?
C3 P1 C2 102.91(16) . . ?
C9 P1 Ni 123.05(11) . . ?
C3 P1 Ni 107.53(11) . . ?
C2 P1 Ni 110.28(12) . . ?
C15 P2 C21 105.74(16) . . ?
C15 P2 C1 105.97(16) . . ?
C21 P2 C1 104.44(16) . . ?
C15 P2 Ni 122.55(11) . . ?
C21 P2 Ni 107.71(12) . . ?
C1 P2 Ni 109.03(11) . . ?
C27 S1 Ni 98.14(11) . . ?
C30 S2 Ni 98.35(12) . . ?
C2 C1 P2 106.7(2) . . ?
C2 C1 H1A 110.4 . . ?
P2 C1 H1A 110.4 . . ?
C2 C1 H1B 110.4 . . ?
P2 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
C1 C2 P1 106.5(2) . . ?
C1 C2 H2A 110.4 . . ?
P1 C2 H2A 110.4 . . ?
C1 C2 H2B 110.4 . . ?
P1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C4 C3 C8 119.4(3) . . ?
C4 C3 P1 120.8(3) . . ?
C8 C3 P1 119.8(3) . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 120.7(3) . . ?
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 . . ?
C8 C7 C6 120.0(4) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C3 120.0(3) . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
C10 C9 C14 119.8(3) . . ?
C10 C9 P1 119.9(3) . . ?
C14 C9 P1 120.4(3) . . ?
C9 C10 C11 120.5(4) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 119.6(4) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C9 119.3(3) . . ?
C13 C14 H14 120.3 . . ?
C9 C14 H14 120.3 . . ?
C16 C15 C20 119.4(3) . . ?
C16 C15 P2 120.7(3) . . ?
C20 C15 P2 119.9(3) . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.7(4) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C15 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C26 C21 C22 119.6(3) . . ?
C26 C21 P2 119.0(3) . . ?
C22 C21 P2 121.3(3) . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 119.9(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.7(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 120.1(4) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C30 C27 C28 93.5(3) . . ?
C30 C27 S1 124.3(3) . . ?
C28 C27 S1 142.1(3) . . ?
O2 C28 C27 138.2(3) . . ?
O2 C28 C29 135.1(3) . . ?
C27 C28 C29 86.7(2) . . ?
O3 C29 C30 138.4(3) . . ?
O3 C29 C28 135.0(3) . . ?
C30 C29 C28 86.6(3) . . ?
C27 C30 C29 93.2(3) . . ?
C27 C30 S2 123.4(3) . . ?
C29 C30 S2 143.4(3) . . ?

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 -176.3(2) . . . . ?
C21 P2 C1 C2 72.3(3) . . . . ?
Ni P2 C1 C2 -42.6(2) . . . . ?
P2 C1 C2 P1 49.0(3) . . . . ?
C9 P1 C2 C1 -173.6(2) . . . . ?
C3 P1 C2 C1 76.6(2) . . . . ?
Ni P1 C2 C1 -37.9(2) . . . . ?
C9 P1 C3 C4 129.9(3) . . . . ?
C2 P1 C3 C4 -119.0(3) . . . . ?
Ni P1 C3 C4 -2.5(3) . . . . ?
C9 P1 C3 C8 -51.6(3) . . . . ?
C2 P1 C3 C8 59.5(3) . . . . ?
Ni P1 C3 C8 176.0(3) . . . . ?
C8 C3 C4 C5 0.2(6) . . . . ?
P1 C3 C4 C5 178.7(3) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
C4 C5 C6 C7 -1.3(7) . . . . ?
C5 C6 C7 C8 1.8(8) . . . . ?
C6 C7 C8 C3 -1.3(7) . . . . ?
C4 C3 C8 C7 0.3(6) . . . . ?
P1 C3 C8 C7 -178.2(4) . . . . ?
C3 P1 C9 C10 -41.0(3) . . . . ?
C2 P1 C9 C10 -149.6(3) . . . . ?
Ni P1 C9 C10 81.9(3) . . . . ?
C3 P1 C9 C14 139.7(3) . . . . ?
C2 P1 C9 C14 31.1(3) . . . . ?
Ni P1 C9 C14 -97.5(3) . . . . ?
C14 C9 C10 C11 -1.1(6) . . . . ?
P1 C9 C10 C11 179.5(3) . . . . ?
C9 C10 C11 C12 0.9(6) . . . . ?
C10 C11 C12 C13 -0.3(6) . . . . ?
C11 C12 C13 C14 0.0(6) . . . . ?
C12 C13 C14 C9 -0.3(5) . . . . ?
C10 C9 C14 C13 0.8(5) . . . . ?
P1 C9 C14 C13 -179.8(3) . . . . ?
C21 P2 C15 C16 130.7(3) . . . . ?
C1 P2 C15 C16 20.2(3) . . . . ?
Ni P2 C15 C16 -105.6(3) . . . . ?
C21 P2 C15 C20 -51.8(3) . . . . ?
C1 P2 C15 C20 -162.3(3) . . . . ?
Ni P2 C15 C20 71.9(3) . . . . ?
C20 C15 C16 C17 0.1(6) . . . . ?
P2 C15 C16 C17 177.6(3) . . . . ?
C15 C16 C17 C18 -0.2(7) . . . . ?
C16 C17 C18 C19 -0.2(7) . . . . ?
C17 C18 C19 C20 0.7(6) . . . . ?
C18 C19 C20 C15 -0.9(6) . . . . ?
C16 C15 C20 C19 0.5(5) . . . . ?
P2 C15 C20 C19 -177.0(3) . . . . ?
C15 P2 C21 C26 142.9(3) . . . . ?
C1 P2 C21 C26 -105.5(3) . . . . ?
Ni P2 C21 C26 10.4(3) . . . . ?
C15 P2 C21 C22 -39.7(3) . . . . ?
C1 P2 C21 C22 71.9(3) . . . . ?
Ni P2 C21 C22 -172.3(3) . . . . ?
C26 C21 C22 C23 0.6(6) . . . . ?
P2 C21 C22 C23 -176.8(3) . . . . ?
C21 C22 C23 C24 0.7(6) . . . . ?
C22 C23 C24 C25 -1.1(6) . . . . ?
C23 C24 C25 C26 0.1(6) . . . . ?
C22 C21 C26 C25 -1.6(6) . . . . ?
P2 C21 C26 C25 175.8(3) . . . . ?
C24 C25 C26 C21 1.3(6) . . . . ?
Ni S1 C27 C30 0.9(3) . . . . ?
Ni S1 C27 C28 -176.5(4) . . . . ?
C30 C27 C28 O2 -177.7(4) . . . . ?
S1 C27 C28 O2 0.1(7) . . . . ?
C30 C27 C28 C29 1.1(3) . . . . ?
S1 C27 C28 C29 179.0(4) . . . . ?
O2 C28 C29 O3 -0.9(8) . . . . ?
C27 C28 C29 O3 -179.9(5) . . . . ?
O2 C28 C29 C30 177.9(4) . . . . ?
C27 C28 C29 C30 -1.0(2) . . . . ?
C28 C27 C30 C29 -1.2(3) . . . . ?
S1 C27 C30 C29 -179.6(3) . . . . ?
C28 C27 C30 S2 177.7(2) . . . . ?
S1 C27 C30 S2 -0.7(4) . . . . ?
O3 C29 C30 C27 179.9(5) . . . . ?
C28 C29 C30 C27 1.1(3) . . . . ?
O3 C29 C30 S2 1.4(8) . . . . ?
C28 C29 C30 S2 -177.3(4) . . . . ?
Ni S2 C30 C27 0.0(3) . . . . ?
Ni S2 C30 C29 178.2(4) . . . . ?

_refine_diff_density_max         0.922
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.086



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl2, MeOH 1:1'
