# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_e23gkk5
_database_code_depnum_ccdc_archive 'CCDC 2261636'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-05-09 deposited with the CCDC.	2023-11-15 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         'C42 H35 Cu O3 P2 S'
_chemical_formula_sum            'C42 H35 Cu O3 P2 S'
_chemical_formula_weight         745.24

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   22.7584(8)
_cell_length_b                   9.4180(2)
_cell_length_c                   18.1546(6)
_cell_angle_alpha                90
_cell_angle_beta                 112.265(4)
_cell_angle_gamma                90
_cell_volume                     3601.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10789
_cell_measurement_theta_min      3.4240
_cell_measurement_theta_max      28.8360

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.700
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.792
_shelx_estimated_absorpt_T_min   0.607
_shelx_estimated_absorpt_T_max   0.826
_exptl_absorpt_correction_T_min  0.82246
_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 0.844
_oxdiff_exptl_absorpt_empirical_full_max 1.196
_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            32959
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.931
_diffrn_reflns_theta_max         29.459
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8760
_reflns_number_gt                6888
_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)+(0.0211P)²+3.1326P] 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         8760
_refine_ls_number_parameters     443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.0788
_refine_ls_wR_factor_gt          0.0720
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.003
_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
Cu Cu 0.73357(2) 0.50240(3) 0.50625(2) 0.01579(7) Uani 1 1 d . . . . .
P1 P 0.81495(2) 0.35048(5) 0.52677(3) 0.01388(11) Uani 1 1 d . . . . .
P2 P 0.70833(2) 0.65494(5) 0.40216(3) 0.01422(11) Uani 1 1 d . . . . .
S S 0.71568(2) 0.56829(6) 0.62133(3) 0.01841(11) Uani 1 1 d . . . . .
O1 O 0.63541(7) 0.37653(15) 0.46215(8) 0.0206(3) Uani 1 1 d . . . . .
O2 O 0.50668(7) 0.31993(15) 0.50314(9) 0.0235(3) Uani 1 1 d . . . . .
O3 O 0.57984(7) 0.50357(16) 0.66958(9) 0.0235(3) Uani 1 1 d . . . . .
C1 C 0.82341(9) 0.2966(2) 0.43473(11) 0.0145(4) Uani 1 1 d . . . . .
C2 C 0.80285(10) 0.1639(2) 0.40103(12) 0.0203(4) Uani 1 1 d . . . . .
H2 H 0.791995 0.092976 0.430866 0.024 Uiso 1 1 calc R U . . .
C3 C 0.79812(11) 0.1347(2) 0.32387(13) 0.0271(5) Uani 1 1 d . . . . .
H3 H 0.783257 0.044521 0.300937 0.033 Uiso 1 1 calc R U . . .
C4 C 0.81487(11) 0.2359(2) 0.28050(13) 0.0274(5) Uani 1 1 d . . . . .
H4 H 0.811493 0.215725 0.227774 0.033 Uiso 1 1 calc R U . . .
C5 C 0.83670(10) 0.3674(2) 0.31438(13) 0.0228(5) Uani 1 1 d . . . . .
H5 H 0.849087 0.436645 0.285041 0.027 Uiso 1 1 calc R U . . .
C6 C 0.84052(9) 0.3981(2) 0.39032(12) 0.0180(4) Uani 1 1 d . . . . .
H6 H 0.854874 0.488975 0.412617 0.022 Uiso 1 1 calc R U . . .
C7 C 0.89108(9) 0.4312(2) 0.58754(12) 0.0162(4) Uani 1 1 d . . . . .
C8 C 0.94614(10) 0.4165(2) 0.57197(13) 0.0244(5) Uani 1 1 d . . . . .
H8 H 0.946168 0.356734 0.529829 0.029 Uiso 1 1 calc R U . . .
C9 C 1.00111(10) 0.4889(3) 0.61786(14) 0.0308(5) Uani 1 1 d . . . . .
H9 H 1.038421 0.479111 0.606620 0.037 Uiso 1 1 calc R U . . .
C10 C 1.00168(11) 0.5750(3) 0.67962(14) 0.0312(6) Uani 1 1 d . . . . .
H10 H 1.039036 0.625855 0.710157 0.037 Uiso 1 1 calc R U . . .
C11 C 0.94790(11) 0.5870(3) 0.69691(14) 0.0314(6) Uani 1 1 d . . . . .
H11 H 0.948661 0.643981 0.740437 0.038 Uiso 1 1 calc R U . . .
C12 C 0.89269(10) 0.5162(2) 0.65102(13) 0.0248(5) Uani 1 1 d . . . . .
H12 H 0.855703 0.525830 0.662985 0.030 Uiso 1 1 calc R U . . .
C13 C 0.81360(9) 0.1810(2) 0.57472(11) 0.0160(4) Uani 1 1 d . . . . .
C14 C 0.86828(10) 0.1002(2) 0.61238(12) 0.0207(4) Uani 1 1 d . . . . .
H14 H 0.908594 0.136510 0.617475 0.025 Uiso 1 1 calc R U . . .
C15 C 0.86368(11) -0.0332(2) 0.64238(13) 0.0259(5) Uani 1 1 d . . . . .
H15 H 0.900897 -0.087918 0.668226 0.031 Uiso 1 1 calc R U . . .
C16 C 0.80489(11) -0.0865(2) 0.63468(12) 0.0266(5) Uani 1 1 d . . . . .
H16 H 0.801915 -0.178411 0.654545 0.032 Uiso 1 1 calc R U . . .
C17 C 0.75074(11) -0.0070(2) 0.59837(13) 0.0266(5) Uani 1 1 d . . . . .
H17 H 0.710546 -0.043818 0.593418 0.032 Uiso 1 1 calc R U . . .
C18 C 0.75514(10) 0.1273(2) 0.56899(12) 0.0209(4) Uani 1 1 d . . . . .
H18 H 0.717889 0.182813 0.544817 0.025 Uiso 1 1 calc R U . . .
C19 C 0.78106(9) 0.7282(2) 0.39640(12) 0.0159(4) Uani 1 1 d . . . . .
C20 C 0.82989(10) 0.7619(2) 0.46780(13) 0.0237(5) Uani 1 1 d . . . . .
H20 H 0.822935 0.754601 0.516057 0.028 Uiso 1 1 calc R U . . .
C21 C 0.88860(11) 0.8059(3) 0.47004(14) 0.0314(6) Uani 1 1 d . . . . .
H21 H 0.921462 0.829025 0.519425 0.038 Uiso 1 1 calc R U . . .
C22 C 0.89919(11) 0.8161(3) 0.40010(15) 0.0321(6) Uani 1 1 d . . . . .
H22 H 0.939429 0.845632 0.401192 0.038 Uiso 1 1 calc R U . . .
C23 C 0.85083(11) 0.7830(3) 0.32854(14) 0.0294(5) Uani 1 1 d . . . . .
H23 H 0.858078 0.790134 0.280463 0.035 Uiso 1 1 calc R U . . .
C24 C 0.79183(10) 0.7395(2) 0.32606(13) 0.0223(5) Uani 1 1 d . . . . .
H24 H 0.758902 0.717546 0.276530 0.027 Uiso 1 1 calc R U . . .
C25 C 0.66637(9) 0.5789(2) 0.30340(11) 0.0143(4) Uani 1 1 d . . . . .
C26 C 0.67337(9) 0.4345(2) 0.29301(12) 0.0185(4) Uani 1 1 d . . . . .
H26 H 0.698438 0.377927 0.337024 0.022 Uiso 1 1 calc R U . . .
C27 C 0.64387(10) 0.3726(2) 0.21857(13) 0.0242(5) Uani 1 1 d . . . . .
H27 H 0.649317 0.274172 0.211612 0.029 Uiso 1 1 calc R U . . .
C28 C 0.60656(11) 0.4542(2) 0.15455(13) 0.0270(5) Uani 1 1 d . . . . .
H28 H 0.586044 0.411502 0.103793 0.032 Uiso 1 1 calc R U . . .
C29 C 0.59908(11) 0.5981(2) 0.16444(13) 0.0266(5) Uani 1 1 d . . . . .
H29 H 0.573522 0.654153 0.120437 0.032 Uiso 1 1 calc R U . . .
C30 C 0.62893(10) 0.6604(2) 0.23859(12) 0.0211(5) Uani 1 1 d . . . . .
H30 H 0.623802 0.759065 0.245195 0.025 Uiso 1 1 calc R U . . .
C31 C 0.66138(9) 0.8105(2) 0.40518(11) 0.0146(4) Uani 1 1 d . . . . .
C32 C 0.66811(9) 0.9427(2) 0.37435(12) 0.0185(4) Uani 1 1 d . . . . .
H32 H 0.697424 0.953788 0.348925 0.022 Uiso 1 1 calc R U . . .
C33 C 0.63229(10) 1.0577(2) 0.38062(12) 0.0209(5) Uani 1 1 d . . . . .
H33 H 0.637976 1.147793 0.360773 0.025 Uiso 1 1 calc R U . . .
C34 C 0.58823(10) 1.0416(2) 0.41570(13) 0.0216(5) Uani 1 1 d . . . . .
H34 H 0.563817 1.120713 0.420010 0.026 Uiso 1 1 calc R U . . .
C35 C 0.57981(10) 0.9102(2) 0.44449(12) 0.0200(4) Uani 1 1 d . . . . .
H35 H 0.548682 0.898501 0.467085 0.024 Uiso 1 1 calc R U . . .
C36 C 0.61679(9) 0.7956(2) 0.44038(12) 0.0174(4) Uani 1 1 d . . . . .
H36 H 0.611718 0.706369 0.461665 0.021 Uiso 1 1 calc R U . . .
C37 C 0.64497(9) 0.4852(2) 0.58866(11) 0.0146(4) Uani 1 1 d . . . . .
C38 C 0.61629(9) 0.4044(2) 0.51505(12) 0.0157(4) Uani 1 1 d . . . . .
C39 C 0.55776(9) 0.3790(2) 0.53440(12) 0.0162(4) Uani 1 1 d . . . . .
C40 C 0.59155(9) 0.4616(2) 0.60787(12) 0.0164(4) Uani 1 1 d . . . . .
C41 C 0.51872(10) 0.4608(3) 0.67358(14) 0.0282(5) Uani 1 1 d . . . . .
H41A H 0.524526 0.375056 0.707147 0.034 Uiso 1 1 calc R U . . .
H41B H 0.487519 0.438765 0.619607 0.034 Uiso 1 1 calc R U . . .
C42 C 0.49547(11) 0.5816(3) 0.70868(14) 0.0310(5) Uani 1 1 d . . . . .
H42A H 0.487983 0.664539 0.673724 0.047 Uiso 1 1 calc R U . . .
H42B H 0.527432 0.604962 0.761169 0.047 Uiso 1 1 calc R U . . .
H42C H 0.455761 0.554373 0.714159 0.047 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
Cu P1 2.2568(5) . ?
Cu P2 2.2677(6) . ?
Cu S 2.3580(6) . ?
Cu O1 2.3836(14) . ?
P1 C13 1.824(2) . ?
P1 C1 1.825(2) . ?
P1 C7 1.830(2) . ?
P2 C31 1.827(2) . ?
P2 C25 1.8281(19) . ?
P2 C19 1.832(2) . ?
S C37 1.6824(19) . ?
O1 C38 1.224(2) . ?
O2 C39 1.218(2) . ?
O3 C40 1.307(2) . ?
O3 C41 1.476(2) . ?
C1 C2 1.392(3) . ?
C1 C6 1.398(3) . ?
C2 C3 1.391(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.392(3) . ?
C7 C12 1.392(3) . ?
C8 C9 1.391(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.390(3) . ?
C13 C14 1.396(3) . ?
C14 C15 1.389(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.387(3) . ?
C19 C24 1.393(3) . ?
C20 C21 1.385(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.391(3) . ?
C25 C30 1.393(3) . ?
C26 C27 1.389(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.396(3) . ?
C31 C32 1.396(3) . ?
C32 C33 1.386(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C40 1.404(3) . ?
C37 C38 1.459(3) . ?
C38 C39 1.520(3) . ?
C39 C40 1.483(3) . ?
C41 C42 1.495(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu P2 118.18(2) . . ?
P1 Cu S 115.28(2) . . ?
P2 Cu S 119.82(2) . . ?
P1 Cu O1 110.26(4) . . ?
P2 Cu O1 97.23(4) . . ?
S Cu O1 88.51(4) . . ?
C13 P1 C1 102.71(9) . . ?
C13 P1 C7 105.02(9) . . ?
C1 P1 C7 105.27(9) . . ?
C13 P1 Cu 118.19(7) . . ?
C1 P1 Cu 112.95(6) . . ?
C7 P1 Cu 111.50(7) . . ?
C31 P2 C25 104.45(9) . . ?
C31 P2 C19 104.53(9) . . ?
C25 P2 C19 103.82(9) . . ?
C31 P2 Cu 116.72(7) . . ?
C25 P2 Cu 116.26(6) . . ?
C19 P2 Cu 109.69(6) . . ?
C37 S Cu 91.63(7) . . ?
C38 O1 Cu 101.33(12) . . ?
C40 O3 C41 117.50(16) . . ?
C2 C1 C6 118.76(19) . . ?
C2 C1 P1 121.19(15) . . ?
C6 C1 P1 119.13(15) . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 120.47(19) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C8 C7 C12 118.81(19) . . ?
C8 C7 P1 123.77(16) . . ?
C12 C7 P1 117.38(15) . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 120.3(2) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 119.8(2) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.3(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.5(2) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C18 C13 C14 119.29(19) . . ?
C18 C13 P1 118.11(15) . . ?
C14 C13 P1 122.49(16) . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.7(2) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 120.5(2) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C24 118.82(19) . . ?
C20 C19 P2 117.00(16) . . ?
C24 C19 P2 123.91(15) . . ?
C21 C20 C19 121.2(2) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 119.7(2) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 119.6(2) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 120.8(2) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 119.8(2) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
C26 C25 C30 119.28(18) . . ?
C26 C25 P2 118.16(15) . . ?
C30 C25 P2 122.55(15) . . ?
C27 C26 C25 120.30(19) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.0(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.0(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.34(19) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C36 C31 C32 118.84(18) . . ?
C36 C31 P2 117.88(14) . . ?
C32 C31 P2 123.28(15) . . ?
C33 C32 C31 120.4(2) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.23(19) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 119.93(19) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 120.09(19) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 120.45(18) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C40 C37 C38 90.92(16) . . ?
C40 C37 S 142.07(16) . . ?
C38 C37 S 126.98(15) . . ?
O1 C38 C37 131.44(18) . . ?
O1 C38 C39 138.67(18) . . ?
C37 C38 C39 89.87(16) . . ?
O2 C39 C40 137.5(2) . . ?
O2 C39 C38 136.89(19) . . ?
C40 C39 C38 85.62(15) . . ?
O3 C40 C37 129.96(18) . . ?
O3 C40 C39 136.45(18) . . ?
C37 C40 C39 93.58(16) . . ?
O3 C41 C42 107.80(18) . . ?
O3 C41 H41A 110.1 . . ?
C42 C41 H41A 110.1 . . ?
O3 C41 H41B 110.1 . . ?
C42 C41 H41B 110.1 . . ?
H41A C41 H41B 108.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 P1 C1 C2 25.49(18) . . . . ?
C7 P1 C1 C2 135.18(16) . . . . ?
Cu P1 C1 C2 -102.94(16) . . . . ?
C13 P1 C1 C6 -165.66(15) . . . . ?
C7 P1 C1 C6 -55.97(17) . . . . ?
Cu P1 C1 C6 65.91(16) . . . . ?
C6 C1 C2 C3 -1.5(3) . . . . ?
P1 C1 C2 C3 167.43(17) . . . . ?
C1 C2 C3 C4 1.2(3) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 C6 -1.3(3) . . . . ?
C4 C5 C6 C1 1.0(3) . . . . ?
C2 C1 C6 C5 0.4(3) . . . . ?
P1 C1 C6 C5 -168.77(15) . . . . ?
C13 P1 C7 C8 93.22(19) . . . . ?
C1 P1 C7 C8 -14.8(2) . . . . ?
Cu P1 C7 C8 -137.62(16) . . . . ?
C13 P1 C7 C12 -89.28(17) . . . . ?
C1 P1 C7 C12 162.70(16) . . . . ?
Cu P1 C7 C12 39.88(18) . . . . ?
C12 C7 C8 C9 -1.8(3) . . . . ?
P1 C7 C8 C9 175.69(18) . . . . ?
C7 C8 C9 C10 0.6(4) . . . . ?
C8 C9 C10 C11 1.3(4) . . . . ?
C9 C10 C11 C12 -1.9(4) . . . . ?
C10 C11 C12 C7 0.7(4) . . . . ?
C8 C7 C12 C11 1.2(3) . . . . ?
P1 C7 C12 C11 -176.45(18) . . . . ?
C1 P1 C13 C18 -100.49(17) . . . . ?
C7 P1 C13 C18 149.63(16) . . . . ?
Cu P1 C13 C18 24.57(18) . . . . ?
C1 P1 C13 C14 75.57(18) . . . . ?
C7 P1 C13 C14 -34.31(19) . . . . ?
Cu P1 C13 C14 -159.37(15) . . . . ?
C18 C13 C14 C15 1.1(3) . . . . ?
P1 C13 C14 C15 -174.92(16) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C14 C15 C16 C17 -1.0(3) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C14 C13 C18 C17 -1.8(3) . . . . ?
P1 C13 C18 C17 174.37(16) . . . . ?
C16 C17 C18 C13 1.1(3) . . . . ?
C31 P2 C19 C20 86.36(17) . . . . ?
C25 P2 C19 C20 -164.42(16) . . . . ?
Cu P2 C19 C20 -39.53(17) . . . . ?
C31 P2 C19 C24 -99.62(18) . . . . ?
C25 P2 C19 C24 9.60(19) . . . . ?
Cu P2 C19 C24 134.49(16) . . . . ?
C24 C19 C20 C21 -0.1(3) . . . . ?
P2 C19 C20 C21 174.23(18) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C20 C21 C22 C23 0.4(4) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C22 C23 C24 C19 -0.3(3) . . . . ?
C20 C19 C24 C23 0.4(3) . . . . ?
P2 C19 C24 C23 -173.50(17) . . . . ?
C31 P2 C25 C26 -154.32(16) . . . . ?
C19 P2 C25 C26 96.40(17) . . . . ?
Cu P2 C25 C26 -24.15(18) . . . . ?
C31 P2 C25 C30 26.82(19) . . . . ?
C19 P2 C25 C30 -82.47(18) . . . . ?
Cu P2 C25 C30 156.98(15) . . . . ?
C30 C25 C26 C27 0.7(3) . . . . ?
P2 C25 C26 C27 -178.20(16) . . . . ?
C25 C26 C27 C28 -0.9(3) . . . . ?
C26 C27 C28 C29 0.7(3) . . . . ?
C27 C28 C29 C30 -0.1(4) . . . . ?
C28 C29 C30 C25 -0.1(3) . . . . ?
C26 C25 C30 C29 -0.2(3) . . . . ?
P2 C25 C30 C29 178.69(17) . . . . ?
C25 P2 C31 C36 96.21(16) . . . . ?
C19 P2 C31 C36 -155.03(15) . . . . ?
Cu P2 C31 C36 -33.68(17) . . . . ?
C25 P2 C31 C32 -83.96(18) . . . . ?
C19 P2 C31 C32 24.81(19) . . . . ?
Cu P2 C31 C32 146.15(14) . . . . ?
C36 C31 C32 C33 1.7(3) . . . . ?
P2 C31 C32 C33 -178.11(15) . . . . ?
C31 C32 C33 C34 -1.7(3) . . . . ?
C32 C33 C34 C35 -0.1(3) . . . . ?
C33 C34 C35 C36 1.9(3) . . . . ?
C34 C35 C36 C31 -1.9(3) . . . . ?
C32 C31 C36 C35 0.1(3) . . . . ?
P2 C31 C36 C35 179.91(15) . . . . ?
Cu S C37 C40 -175.6(2) . . . . ?
Cu S C37 C38 1.77(17) . . . . ?
Cu O1 C38 C37 -3.1(2) . . . . ?
Cu O1 C38 C39 175.4(2) . . . . ?
C40 C37 C38 O1 179.5(2) . . . . ?
S C37 C38 O1 1.1(3) . . . . ?
C40 C37 C38 C39 0.52(15) . . . . ?
S C37 C38 C39 -177.89(15) . . . . ?
O1 C38 C39 O2 -0.4(4) . . . . ?
C37 C38 C39 O2 178.5(2) . . . . ?
O1 C38 C39 C40 -179.3(3) . . . . ?
C37 C38 C39 C40 -0.49(14) . . . . ?
C41 O3 C40 C37 -179.6(2) . . . . ?
C41 O3 C40 C39 1.4(3) . . . . ?
C38 C37 C40 O3 -179.8(2) . . . . ?
S C37 C40 O3 -1.9(4) . . . . ?
C38 C37 C40 C39 -0.53(15) . . . . ?
S C37 C40 C39 177.4(2) . . . . ?
O2 C39 C40 O3 0.7(4) . . . . ?
C38 C39 C40 O3 179.7(2) . . . . ?
O2 C39 C40 C37 -178.5(2) . . . . ?
C38 C39 C40 C37 0.51(15) . . . . ?
C40 O3 C41 C42 -142.96(19) . . . . ?

_refine_diff_density_max         0.465
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.067


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, MeOH'
####################################################################### 
# 
# 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_s23gkk1a
_database_code_depnum_ccdc_archive 'CCDC 2261637'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-11-01 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_audit_creation_date             2023-10-10
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2023.10.06 svn.rcf4196af for OlexSys, GUI svn.r6697)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C37.1 H33.25 Cl0.15 Ni O5.55 P2 S1.85, 0.06(C H2 Cl2), 0.09(C H4 O)'
_chemical_formula_sum            'C37.25 H33.73 Cl0.27 Ni O5.64 P2 S1.85'
_chemical_formula_weight         761.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.65800(14)
_cell_length_b                   10.04345(11)
_cell_length_c                   18.7630(3)
_cell_angle_alpha                76.6204(11)
_cell_angle_beta                 85.3079(11)
_cell_angle_gamma                81.3483(10)
_cell_volume                     1748.37(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17838
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.6790
_cell_measurement_theta_min      4.6430
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.455
_exptl_absorpt_coefficient_mu    3.258
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.446
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.56a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             789
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -12 0.0056
0 0 12 0.0275
-6 -2 0 0.1281
1 1 12 0.0540
0 6 5 0.0230
0 -6 -5 0.0642
6 0 -4 0.1235
5 4 -1 0.1148

_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.042
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35359
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.868
_diffrn_reflns_theta_min         4.568
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6347
_reflns_number_total             6914
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    
;
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         6914
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+1.4101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0950
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O10-C40
 1.42 with sigma of 0.02
 Cl2-C39 \\sim Cl7-C39
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C39 \\sim Cl7 \\sim Cl2: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
O10 \\sim C40: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(Cl1) = Uanis(S1)
4. Others
 Fixed Sof: O1(0.85) O2(0.85) O3(0.85) S1(0.85) C27(0.85) C28(0.85) C29(0.85)
 C30(0.85) C31(0.85) H31A(0.85) H31B(0.85) C32(0.85) H32A(0.85) H32B(0.85)
 H32C(0.85) Cl1(0.15) Cl7(0.06) Cl2(0.06) C39(0.06) H39A(0.06) H39B(0.06)
 O10(0.09) H10A(0.09) C40(0.09) H40A(0.09) H40B(0.09) H40C(0.09)
5.a Riding coordinates:
 O10(H10A), C40(H40A,H40B,H40C)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C31(H31A,H31B), C37(H37A,H37B), C39(H39A,H39B)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26)
5.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.72545(3) 0.44209(3) 0.77089(2) 0.01776(9) Uani 1 1 d . . . . .
P1 P 0.51887(5) 0.37435(5) 0.79614(3) 0.01889(11) Uani 1 1 d . . . . .
P2 P 0.80763(5) 0.23823(5) 0.83191(3) 0.01764(11) Uani 1 1 d . . . . .
S2 S 0.61965(5) 0.64852(5) 0.71124(3) 0.02279(11) Uani 1 1 d . . . . .
O1 O 0.7687(2) 0.5232(3) 0.58153(11) 0.0446(5) Uani 0.85 1 d . . P A 1
O2 O 1.0042(2) 0.6869(2) 0.47613(11) 0.0455(5) Uani 0.85 1 d . . P A 1
O3 O 1.17812(19) 0.6606(2) 0.62422(10) 0.0307(4) Uani 0.85 1 d . . P A 1
O4 O 0.70984(17) 0.58528(17) 0.89130(9) 0.0355(4) Uani 1 1 d . . . . .
O5 O 0.51488(18) 0.86221(17) 0.92943(9) 0.0361(4) Uani 1 1 d . . . . .
O6 O 0.4175(2) 0.94924(17) 0.76669(10) 0.0440(5) Uani 1 1 d . . . . .
C1 C 0.6706(2) 0.1781(2) 0.90003(11) 0.0218(4) Uani 1 1 d . . . . .
H1A H 0.694671 0.078528 0.922015 0.026 Uiso 1 1 calc R U . . .
H1B H 0.660900 0.229531 0.939671 0.026 Uiso 1 1 calc R U . . .
C2 C 0.5338(2) 0.2034(2) 0.86060(11) 0.0238(4) Uani 1 1 d . . . . .
H2A H 0.453347 0.200133 0.896898 0.029 Uiso 1 1 calc R U . . .
H2B H 0.532215 0.130231 0.833346 0.029 Uiso 1 1 calc R U . . .
C3 C 0.3904(2) 0.4877(2) 0.83835(11) 0.0214(4) Uani 1 1 d . . . . .
C4 C 0.3916(2) 0.4854(2) 0.91273(12) 0.0250(4) Uani 1 1 d . . . . .
H4 H 0.453365 0.417182 0.943101 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3029(2) 0.5824(2) 0.94268(13) 0.0307(5) Uani 1 1 d . . . . .
H5 H 0.304653 0.580938 0.993411 0.037 Uiso 1 1 calc R U . . .
C6 C 0.2117(2) 0.6816(2) 0.89876(14) 0.0329(5) Uani 1 1 d . . . . .
H6 H 0.152060 0.748874 0.919227 0.039 Uiso 1 1 calc R U . . .
C7 C 0.2077(2) 0.6826(2) 0.82532(14) 0.0322(5) Uani 1 1 d . . . . .
H7 H 0.143900 0.749570 0.795498 0.039 Uiso 1 1 calc R U . . .
C8 C 0.2963(2) 0.5861(2) 0.79477(12) 0.0257(4) Uani 1 1 d . . . . .
H8 H 0.292914 0.587051 0.744194 0.031 Uiso 1 1 calc R U . . .
C9 C 0.4333(2) 0.3532(2) 0.71749(12) 0.0234(4) Uani 1 1 d . . . . .
C10 C 0.3014(2) 0.3089(2) 0.72761(13) 0.0286(5) Uani 1 1 d . . . . .
H10 H 0.257711 0.288058 0.775364 0.034 Uiso 1 1 calc R U . . .
C11 C 0.2348(3) 0.2955(2) 0.66765(15) 0.0358(5) Uani 1 1 d . . . . .
H11 H 0.145179 0.265051 0.674491 0.043 Uiso 1 1 calc R U . . .
C12 C 0.2966(3) 0.3257(2) 0.59843(14) 0.0391(6) Uani 1 1 d . . . . .
H12 H 0.249679 0.316711 0.557574 0.047 Uiso 1 1 calc R U . . .
C13 C 0.4278(3) 0.3695(2) 0.58819(13) 0.0377(6) Uani 1 1 d . . . . .
H13 H 0.470864 0.390225 0.540275 0.045 Uiso 1 1 calc R U . . .
C14 C 0.4962(3) 0.3831(2) 0.64767(12) 0.0298(5) Uani 1 1 d . . . . .
H14 H 0.586175 0.412897 0.640591 0.036 Uiso 1 1 calc R U . . .
C15 C 0.9632(2) 0.2181(2) 0.88352(11) 0.0211(4) Uani 1 1 d . . . . .
C16 C 1.0697(2) 0.1062(2) 0.88641(12) 0.0269(4) Uani 1 1 d . . . . .
H16 H 1.064605 0.039170 0.858693 0.032 Uiso 1 1 calc R U . . .
C17 C 1.1827(2) 0.0933(2) 0.92980(13) 0.0317(5) Uani 1 1 d . . . . .
H17 H 1.254656 0.016969 0.931893 0.038 Uiso 1 1 calc R U . . .
C18 C 1.1913(2) 0.1907(2) 0.96999(12) 0.0302(5) Uani 1 1 d . . . . .
H18 H 1.268348 0.180724 1.000077 0.036 Uiso 1 1 calc R U . . .
C19 C 1.0874(2) 0.3029(2) 0.96631(12) 0.0308(5) Uani 1 1 d . . . . .
H19 H 1.093739 0.370155 0.993690 0.037 Uiso 1 1 calc R U . . .
C20 C 0.9743(2) 0.3177(2) 0.92304(12) 0.0264(4) Uani 1 1 d . . . . .
H20 H 0.904072 0.395687 0.920219 0.032 Uiso 1 1 calc R U . . .
C21 C 0.8407(2) 0.11244(19) 0.77495(11) 0.0207(4) Uani 1 1 d . . . . .
C22 C 0.8428(2) -0.0293(2) 0.80518(12) 0.0254(4) Uani 1 1 d . . . . .
H22 H 0.823679 -0.061085 0.856284 0.031 Uiso 1 1 calc R U . . .
C23 C 0.8729(2) -0.1229(2) 0.76033(14) 0.0310(5) Uani 1 1 d . . . . .
H23 H 0.874348 -0.218971 0.780678 0.037 Uiso 1 1 calc R U . . .
C24 C 0.9007(3) -0.0769(3) 0.68637(15) 0.0398(6) Uani 1 1 d . . . . .
H24 H 0.920854 -0.141427 0.655824 0.048 Uiso 1 1 calc R U . . .
C25 C 0.8994(3) 0.0626(3) 0.65604(14) 0.0413(6) Uani 1 1 d . . . . .
H25 H 0.919848 0.093355 0.604982 0.050 Uiso 1 1 calc R U . . .
C26 C 0.8683(2) 0.1576(2) 0.70026(12) 0.0282(4) Uani 1 1 d . . . . .
H26 H 0.866007 0.253549 0.679341 0.034 Uiso 1 1 calc R U . . .
S1 S 0.9426(3) 0.4949(2) 0.74730(7) 0.0201(3) Uani 0.85 1 d . . P A 1
C27 C 0.9581(2) 0.5599(2) 0.65460(13) 0.0220(5) Uani 0.85 1 d . . P A 1
C28 C 0.8731(4) 0.5624(4) 0.5905(2) 0.0300(8) Uani 0.85 1 d . . P A 1
C29 C 0.9863(3) 0.6381(3) 0.54052(15) 0.0303(6) Uani 0.85 1 d . . P A 1
C30 C 1.0604(3) 0.6250(2) 0.60869(14) 0.0231(5) Uani 0.85 1 d . . P A 1
C31 C 1.2631(4) 0.7276(5) 0.5613(2) 0.0420(10) Uani 0.85 1 d . . P A 1
H31A H 1.258486 0.684262 0.519333 0.050 Uiso 0.85 1 calc R U P A 1
H31B H 1.362209 0.715100 0.574270 0.050 Uiso 0.85 1 calc R U P A 1
C32 C 1.2096(4) 0.8781(4) 0.54004(19) 0.0541(9) Uani 0.85 1 d . . P A 1
H32A H 1.269188 0.922915 0.499502 0.081 Uiso 0.85 1 calc R U P A 1
H32B H 1.211315 0.920004 0.582167 0.081 Uiso 0.85 1 calc R U P A 1
H32C H 1.113187 0.890115 0.524535 0.081 Uiso 0.85 1 calc R U P A 1
Cl1 Cl 0.9422(16) 0.5045(15) 0.7341(6) 0.0201(3) Uani 0.15 1 d . . P A 2
C33 C 0.5817(2) 0.72385(19) 0.78398(12) 0.0230(4) Uani 1 1 d . . . . .
C34 C 0.6304(2) 0.6817(2) 0.85928(12) 0.0248(4) Uani 1 1 d . . . . .
C35 C 0.5412(2) 0.8103(2) 0.87700(12) 0.0268(4) Uani 1 1 d . . . . .
C36 C 0.5021(2) 0.8422(2) 0.80049(13) 0.0278(5) Uani 1 1 d . . . . .
C37 C 0.3887(3) 0.9498(3) 0.69103(16) 0.0483(7) Uani 1 1 d . . . . .
H37A H 0.378245 0.855163 0.687207 0.058 Uiso 1 1 calc R U . . .
H37B H 0.299866 1.010414 0.677186 0.058 Uiso 1 1 calc R U . . .
C38 C 0.5036(4) 0.9995(3) 0.6413(2) 0.0647(9) Uani 1 1 d . . . . .
H38A H 0.479163 1.009574 0.590429 0.097 Uiso 1 1 calc R U . . .
H38B H 0.588927 0.933184 0.651207 0.097 Uiso 1 1 calc R U . . .
H38C H 0.519820 1.089248 0.648730 0.097 Uiso 1 1 calc R U . . .
Cl7 Cl 1.229(2) 0.727(2) 0.5756(13) 0.065(4) Uiso 0.06 1 d D U P B 2
Cl2 Cl 0.9571(15) 0.7542(15) 0.5213(8) 0.065(3) Uiso 0.06 1 d D U P B 2
C39 C 1.0986(18) 0.653(6) 0.556(2) 0.065(3) Uiso 0.06 1 d D U P B 2
H39A H 1.068273 0.590518 0.602037 0.078 Uiso 0.06 1 calc R U P B 2
H39B H 1.136298 0.594467 0.521452 0.078 Uiso 0.06 1 calc R U P B 2
O10 O 0.900(5) 0.575(5) 0.578(3) 0.074(11) Uiso 0.09 1 d D U P C 3
H10A H 0.844163 0.636749 0.552812 0.111 Uiso 0.09 1 d R U P C 3
C40 C 1.030(5) 0.632(6) 0.568(3) 0.074(11) Uiso 0.09 1 d D U P C 3
H40A H 1.021774 0.709104 0.593057 0.112 Uiso 0.09 1 d R U P C 3
H40B H 1.062194 0.662844 0.517077 0.112 Uiso 0.09 1 d R U P C 3
H40C H 1.097184 0.555894 0.593057 0.112 Uiso 0.09 1 d R U P C 3


_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 2.1846(6) . y
Ni P2 2.1697(5) . y
Ni S2 2.2520(5) . y
Ni S1 2.225(2) . y
Ni Cl1 2.283(15) . y
P1 C2 1.851(2) . ?
P1 C3 1.815(2) . ?
P1 C9 1.817(2) . ?
P2 C1 1.832(2) . ?
P2 C15 1.815(2) . ?
P2 C21 1.8133(19) . ?
S2 C33 1.698(2) . ?
O1 C28 1.174(4) . ?
O2 C29 1.203(3) . ?
O3 C30 1.316(3) . ?
O3 C31 1.470(4) . ?
O4 C34 1.213(3) . ?
O5 C35 1.209(3) . ?
O6 C36 1.316(3) . ?
O6 C37 1.467(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.526(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.392(3) . ?
C3 C8 1.396(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(3) . ?
C9 C14 1.385(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(3) . ?
C15 C20 1.397(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.403(3) . ?
C21 C26 1.386(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(3) . ?
C26 H26 0.9500 . ?
S1 C27 1.713(3) . ?
C27 C28 1.504(5) . ?
C27 C30 1.393(3) . ?
C28 C29 1.551(4) . ?
C29 C30 1.486(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.493(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.473(3) . ?
C33 C36 1.399(3) . ?
C34 C35 1.529(3) . ?
C34 C36 2.037(3) . ?
C35 C36 1.465(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.461(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
Cl7 C39 1.66(3) . ?
Cl2 C39 1.66(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
O10 H10A 0.8399 . ?
O10 C40 1.44(2) . ?
C40 H40A 0.9802 . ?
C40 H40B 0.9799 . ?
C40 H40C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ni S2 88.52(2) . . y
P1 Ni S1 175.80(6) . . y
P1 Ni Cl1 174.2(3) . . y
P2 Ni P1 86.08(2) . . y
P2 Ni S2 174.55(2) . . y
P2 Ni S1 89.91(5) . . y
P2 Ni Cl1 93.9(3) . . y
S2 Ni Cl1 91.5(3) . . y
S1 Ni S2 95.50(5) . . y
C2 P1 Ni 110.00(7) . . ?
C3 P1 Ni 115.14(7) . . ?
C3 P1 C2 106.25(9) . . ?
C3 P1 C9 104.35(9) . . ?
C9 P1 Ni 114.73(7) . . ?
C9 P1 C2 105.58(9) . . ?
C1 P2 Ni 107.23(6) . . ?
C15 P2 Ni 119.18(7) . . ?
C15 P2 C1 105.15(9) . . ?
C21 P2 Ni 112.41(7) . . ?
C21 P2 C1 105.36(9) . . ?
C21 P2 C15 106.48(9) . . ?
C33 S2 Ni 98.48(7) . . ?
C30 O3 C31 115.9(2) . . ?
C36 O6 C37 115.91(18) . . ?
P2 C1 H1A 110.2 . . ?
P2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
C2 C1 P2 107.47(14) . . ?
C2 C1 H1A 110.2 . . ?
C2 C1 H1B 110.2 . . ?
P1 C2 H2A 109.7 . . ?
P1 C2 H2B 109.7 . . ?
C1 C2 P1 109.64(14) . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C4 C3 P1 120.84(15) . . ?
C4 C3 C8 119.27(18) . . ?
C8 C3 P1 119.69(16) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.25(19) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.1(2) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(2) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.3(2) . . ?
C8 C7 H7 119.8 . . ?
C3 C8 H8 120.0 . . ?
C7 C8 C3 120.0(2) . . ?
C7 C8 H8 120.0 . . ?
C10 C9 P1 119.43(17) . . ?
C14 C9 P1 120.75(17) . . ?
C14 C9 C10 119.8(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.5(2) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(2) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.9(2) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 119.9(2) . . ?
C9 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 P2 122.77(16) . . ?
C20 C15 P2 117.94(15) . . ?
C20 C15 C16 119.28(19) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.9(2) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(2) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.0(2) . . ?
C19 C20 H20 120.0 . . ?
C22 C21 P2 121.41(16) . . ?
C26 C21 P2 118.99(15) . . ?
C26 C21 C22 119.58(19) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(2) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(2) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 120.0(2) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 S1 Ni 106.18(13) . . ?
C28 C27 S1 134.8(2) . . ?
C30 C27 S1 133.4(2) . . ?
C30 C27 C28 91.7(2) . . ?
O1 C28 C27 136.7(3) . . ?
O1 C28 C29 135.8(4) . . ?
C27 C28 C29 87.5(2) . . ?
O2 C29 C28 136.6(3) . . ?
O2 C29 C30 136.9(3) . . ?
C30 C29 C28 86.4(2) . . ?
O3 C30 C27 130.4(2) . . ?
O3 C30 C29 135.3(2) . . ?
C27 C30 C29 94.3(2) . . ?
O3 C31 H31A 109.7 . . ?
O3 C31 H31B 109.7 . . ?
O3 C31 C32 109.8(3) . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 S2 130.87(15) . . ?
C36 C33 S2 138.77(17) . . ?
C36 C33 C34 90.35(17) . . ?
O4 C34 C33 133.9(2) . . ?
O4 C34 C35 136.9(2) . . ?
O4 C34 C36 177.0(2) . . ?
C33 C34 C35 89.16(16) . . ?
C33 C34 C36 43.36(11) . . ?
C35 C34 C36 45.80(11) . . ?
O5 C35 C34 137.4(2) . . ?
O5 C35 C36 136.9(2) . . ?
C36 C35 C34 85.73(16) . . ?
O6 C36 C33 137.7(2) . . ?
O6 C36 C34 176.02(19) . . ?
O6 C36 C35 127.6(2) . . ?
C33 C36 C34 46.29(12) . . ?
C33 C36 C35 94.74(17) . . ?
C35 C36 C34 48.46(12) . . ?
O6 C37 H37A 109.7 . . ?
O6 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 O6 109.8(3) . . ?
C38 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Cl7 C39 Cl2 118(4) . . ?
Cl7 C39 H39A 107.7 . . ?
Cl7 C39 H39B 107.7 . . ?
Cl2 C39 H39A 107.7 . . ?
Cl2 C39 H39B 107.7 . . ?
H39A C39 H39B 107.1 . . ?
C40 O10 H10A 104.0 . . ?
O10 C40 H40A 109.6 . . ?
O10 C40 H40B 114.8 . . ?
O10 C40 H40C 103.8 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni P1 C2 C1 20.24(16) . . . . ?
Ni P1 C3 C4 -78.97(17) . . . . ?
Ni P1 C3 C8 95.82(17) . . . . ?
Ni P1 C9 C10 179.34(14) . . . . ?
Ni P1 C9 C14 -1.89(19) . . . . ?
Ni P2 C1 C2 47.81(14) . . . . ?
Ni P2 C15 C16 -139.88(16) . . . . ?
Ni P2 C15 C20 41.55(19) . . . . ?
Ni P2 C21 C22 -155.88(15) . . . . ?
Ni P2 C21 C26 25.94(18) . . . . ?
Ni S2 C33 C34 12.5(2) . . . . ?
Ni S2 C33 C36 -169.2(2) . . . . ?
Ni S1 C27 C28 -13.4(3) . . . . ?
Ni S1 C27 C30 171.0(2) . . . . ?
P1 C3 C4 C5 173.02(17) . . . . ?
P1 C3 C8 C7 -173.25(17) . . . . ?
P1 C9 C10 C11 178.66(16) . . . . ?
P1 C9 C14 C13 -178.46(17) . . . . ?
P2 C1 C2 P1 -41.86(16) . . . . ?
P2 C15 C16 C17 -176.82(17) . . . . ?
P2 C15 C20 C19 176.58(17) . . . . ?
P2 C21 C22 C23 -177.94(16) . . . . ?
P2 C21 C26 C25 177.47(19) . . . . ?
S2 C33 C34 O4 0.7(4) . . . . ?
S2 C33 C34 C35 179.74(18) . . . . ?
S2 C33 C34 C36 178.9(3) . . . . ?
S2 C33 C36 O6 1.5(5) . . . . ?
S2 C33 C36 C34 -178.8(3) . . . . ?
S2 C33 C36 C35 -179.6(2) . . . . ?
O1 C28 C29 O2 3.3(8) . . . . ?
O1 C28 C29 C30 -177.8(5) . . . . ?
O2 C29 C30 O3 -1.7(6) . . . . ?
O2 C29 C30 C27 177.6(4) . . . . ?
O4 C34 C35 O5 -1.7(5) . . . . ?
O4 C34 C35 C36 178.2(3) . . . . ?
O5 C35 C36 O6 -0.2(5) . . . . ?
O5 C35 C36 C33 -179.3(3) . . . . ?
O5 C35 C36 C34 179.9(4) . . . . ?
C1 P2 C15 C16 99.95(19) . . . . ?
C1 P2 C15 C20 -78.62(18) . . . . ?
C1 P2 C21 C22 -39.43(18) . . . . ?
C1 P2 C21 C26 142.39(17) . . . . ?
C2 P1 C3 C4 43.06(19) . . . . ?
C2 P1 C3 C8 -142.15(17) . . . . ?
C2 P1 C9 C10 58.05(18) . . . . ?
C2 P1 C9 C14 -123.17(17) . . . . ?
C3 P1 C2 C1 -105.00(15) . . . . ?
C3 P1 C9 C10 -53.74(18) . . . . ?
C3 P1 C9 C14 125.03(17) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C3 C8 C7 1.6(3) . . . . ?
C4 C5 C6 C7 1.0(4) . . . . ?
C5 C6 C7 C8 -1.1(4) . . . . ?
C6 C7 C8 C3 -0.2(4) . . . . ?
C8 C3 C4 C5 -1.8(3) . . . . ?
C9 P1 C2 C1 144.55(14) . . . . ?
C9 P1 C3 C4 154.38(17) . . . . ?
C9 P1 C3 C8 -30.83(19) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C10 C9 C14 C13 0.3(3) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C11 C12 C13 C14 -0.2(4) . . . . ?
C12 C13 C14 C9 -0.2(3) . . . . ?
C14 C9 C10 C11 -0.1(3) . . . . ?
C15 P2 C1 C2 175.60(13) . . . . ?
C15 P2 C21 C22 71.90(18) . . . . ?
C15 P2 C21 C26 -106.28(17) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C16 C15 C20 C19 -2.0(3) . . . . ?
C16 C17 C18 C19 -0.8(3) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C18 C19 C20 C15 1.0(3) . . . . ?
C20 C15 C16 C17 1.7(3) . . . . ?
C21 P2 C1 C2 -72.12(14) . . . . ?
C21 P2 C15 C16 -11.5(2) . . . . ?
C21 P2 C15 C20 169.91(16) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C22 C21 C26 C25 -0.7(3) . . . . ?
C22 C23 C24 C25 0.2(4) . . . . ?
C23 C24 C25 C26 -0.8(4) . . . . ?
C24 C25 C26 C21 1.0(4) . . . . ?
C26 C21 C22 C23 0.2(3) . . . . ?
S1 C27 C28 O1 0.9(7) . . . . ?
S1 C27 C28 C29 -178.1(2) . . . . ?
S1 C27 C30 O3 -2.4(4) . . . . ?
S1 C27 C30 C29 178.3(2) . . . . ?
C27 C28 C29 O2 -177.7(4) . . . . ?
C27 C28 C29 C30 1.2(2) . . . . ?
C28 C27 C30 O3 -179.3(3) . . . . ?
C28 C27 C30 C29 1.4(2) . . . . ?
C28 C29 C30 O3 179.4(3) . . . . ?
C28 C29 C30 C27 -1.3(2) . . . . ?
C30 O3 C31 C32 83.0(4) . . . . ?
C30 C27 C28 O1 177.7(5) . . . . ?
C30 C27 C28 C29 -1.3(2) . . . . ?
C31 O3 C30 C27 179.5(3) . . . . ?
C31 O3 C30 C29 -1.5(4) . . . . ?
C33 C34 C35 O5 179.3(3) . . . . ?
C33 C34 C35 C36 -0.79(16) . . . . ?
C34 C33 C36 O6 -179.7(3) . . . . ?
C34 C33 C36 C35 -0.87(18) . . . . ?
C34 C35 C36 O6 179.9(3) . . . . ?
C34 C35 C36 C33 0.84(17) . . . . ?
C36 O6 C37 C38 -81.3(3) . . . . ?
C36 C33 C34 O4 -178.2(3) . . . . ?
C36 C33 C34 C35 0.83(17) . . . . ?
C36 C34 C35 O5 -179.9(4) . . . . ?
C37 O6 C36 C33 3.1(4) . . . . ?
C37 O6 C36 C35 -175.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
