# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_8
_database_code_depnum_ccdc_archive 'CCDC 2130302'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2021-12-21 deposited with the CCDC.	2022-03-01 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         'C32 H36 N P2 Pd S2, 2(C H Cl3), Cl'
_chemical_formula_sum            'C34 H38 Cl7 N P2 Pd S2'
_chemical_formula_weight         941.26

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'

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

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

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

_cell_length_a                   15.3553(2)
_cell_length_b                   15.3770(2)
_cell_length_c                   17.2255(4)
_cell_angle_alpha                91.6478(16)
_cell_angle_beta                 92.6572(16)
_cell_angle_gamma                92.2153(12)
_cell_volume                     4057.94(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    40413
_cell_measurement_theta_min      2.7200
_cell_measurement_theta_max      28.1410

_exptl_crystal_description       blocks
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             1904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.421
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.176
_exptl_absorpt_coefficient_mu    1.126
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            23485
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.660
_diffrn_reflns_theta_max         28.333
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             23485
_reflns_number_gt                19348
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0652P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         23485
_refine_ls_number_parameters     871
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.1075
_refine_ls_wR_factor_gt          0.1047
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.088
_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
Pd1A Pd 0.81049(2) 0.83218(2) 0.08152(2) 0.01915(8) Uani 1 1 d . . . . .
S1A S 0.88400(9) 0.85898(8) -0.03248(7) 0.0337(3) Uani 1 1 d . . . . .
C2A C 0.8632(3) 0.9681(3) -0.0155(3) 0.0309(11) Uani 1 1 d D . . . .
S3A S 0.80495(8) 0.98332(7) 0.06662(7) 0.0278(3) Uani 1 1 d . . . . .
N4A N 0.8948(4) 1.0319(3) -0.0566(3) 0.0321(14) Uani 0.810(9) 1 d D U P A 1
C5A C 0.9537(4) 1.0162(5) -0.1207(4) 0.046(2) Uani 0.810(9) 1 d D U P A 1
H5AA H 0.986008 0.962911 -0.110395 0.055 Uiso 0.810(9) 1 calc R U P A 1
H5AB H 0.996888 1.065565 -0.121840 0.055 Uiso 0.810(9) 1 calc R U P A 1
C6A C 0.9067(5) 1.0059(6) -0.1978(4) 0.066(2) Uani 0.810(9) 1 d D U P A 1
H6AA H 0.948651 0.995711 -0.237929 0.099 Uiso 0.810(9) 1 calc R U P A 1
H6AB H 0.864730 0.956255 -0.197487 0.099 Uiso 0.810(9) 1 calc R U P A 1
H6AC H 0.875615 1.058949 -0.208937 0.099 Uiso 0.810(9) 1 calc R U P A 1
C7A C 0.8744(6) 1.1235(4) -0.0388(6) 0.043(2) Uani 0.810(9) 1 d D U P A 1
H7AA H 0.867781 1.131162 0.017819 0.052 Uiso 0.810(9) 1 calc R U P A 1
H7AB H 0.923770 1.162090 -0.053188 0.052 Uiso 0.810(9) 1 calc R U P A 1
C8A C 0.7950(6) 1.1492(6) -0.0800(7) 0.070(3) Uani 0.810(9) 1 d D U P A 1
H8AA H 0.784334 1.210048 -0.066390 0.104 Uiso 0.810(9) 1 calc R U P A 1
H8AB H 0.801668 1.142902 -0.136165 0.104 Uiso 0.810(9) 1 calc R U P A 1
H8AC H 0.745675 1.111972 -0.065153 0.104 Uiso 0.810(9) 1 calc R U P A 1
N4' N 0.8616(13) 1.0226(11) -0.0740(10) 0.023(6) Uiso 0.190(9) 1 d D U P A 2
C5' C 0.8882(16) 1.0014(19) -0.1527(9) 0.042(6) Uiso 0.190(9) 1 d D U P A 2
H5'A H 0.866094 0.941674 -0.167628 0.050 Uiso 0.190(9) 1 calc R U P A 2
H5'B H 0.860431 1.041739 -0.189197 0.050 Uiso 0.190(9) 1 calc R U P A 2
C6' C 0.9824(16) 1.007(2) -0.1613(19) 0.058(7) Uiso 0.190(9) 1 d D U P A 2
H6'A H 0.994988 0.991728 -0.215191 0.087 Uiso 0.190(9) 1 calc R U P A 2
H6'B H 1.004806 1.066043 -0.148039 0.087 Uiso 0.190(9) 1 calc R U P A 2
H6'C H 1.010478 0.965828 -0.126438 0.087 Uiso 0.190(9) 1 calc R U P A 2
C7' C 0.854(2) 1.1177(11) -0.058(2) 0.033(9) Uiso 0.190(9) 1 d D U P A 2
H7'A H 0.872815 1.131713 -0.002736 0.039 Uiso 0.190(9) 1 calc R U P A 2
H7'B H 0.892828 1.151040 -0.091252 0.039 Uiso 0.190(9) 1 calc R U P A 2
C8' C 0.7637(17) 1.1427(19) -0.072(3) 0.028(7) Uiso 0.190(9) 1 d D U P A 2
H8'A H 0.759654 1.205302 -0.060859 0.042 Uiso 0.190(9) 1 calc R U P A 2
H8'B H 0.745499 1.129498 -0.126362 0.042 Uiso 0.190(9) 1 calc R U P A 2
H8'C H 0.725521 1.110205 -0.038000 0.042 Uiso 0.190(9) 1 calc R U P A 2
P11A P 0.73963(7) 0.82411(7) 0.19498(6) 0.0203(2) Uani 1 1 d . . . . .
C12A C 0.7760(3) 0.7386(3) 0.2581(3) 0.0268(10) Uani 1 1 d . . . . .
H12A H 0.838962 0.748809 0.271928 0.032 Uiso 1 1 calc R U . . .
H12B H 0.744260 0.741566 0.306802 0.032 Uiso 1 1 calc R U . . .
C13A C 0.7612(3) 0.6475(3) 0.2203(3) 0.0290(11) Uani 1 1 d . . . . .
H13A H 0.763264 0.603747 0.261323 0.035 Uiso 1 1 calc R U . . .
H13B H 0.702347 0.642970 0.194172 0.035 Uiso 1 1 calc R U . . .
C14A C 0.8287(3) 0.6270(3) 0.1613(3) 0.0246(10) Uani 1 1 d . . . . .
H14A H 0.824787 0.563635 0.148816 0.030 Uiso 1 1 calc R U . . .
H14B H 0.887485 0.640981 0.185416 0.030 Uiso 1 1 calc R U . . .
P15A P 0.81741(7) 0.68517(7) 0.07060(7) 0.0214(2) Uani 1 1 d . . . . .
C16A C 0.7534(3) 0.9242(3) 0.2538(2) 0.0224(10) Uani 1 1 d . . . . .
C17A C 0.8308(4) 0.9435(3) 0.2964(4) 0.0519(16) Uani 1 1 d . . . . .
H17A H 0.876961 0.904187 0.295554 0.062 Uiso 1 1 calc R U . . .
C18A C 0.8407(4) 1.0211(4) 0.3406(4) 0.067(2) Uani 1 1 d . . . . .
H18A H 0.893765 1.034544 0.369813 0.080 Uiso 1 1 calc R U . . .
C19A C 0.7743(4) 1.0778(3) 0.3419(3) 0.0443(14) Uani 1 1 d . . . . .
H19A H 0.781055 1.130094 0.372660 0.053 Uiso 1 1 calc R U . . .
C20A C 0.6986(3) 1.0595(3) 0.2993(3) 0.0443(14) Uani 1 1 d . . . . .
H20A H 0.653155 1.099681 0.299697 0.053 Uiso 1 1 calc R U . . .
C21A C 0.6876(3) 0.9825(3) 0.2552(3) 0.0336(12) Uani 1 1 d . . . . .
H21A H 0.634444 0.970016 0.225880 0.040 Uiso 1 1 calc R U . . .
C22A C 0.6222(3) 0.8030(3) 0.1815(3) 0.0228(10) Uani 1 1 d . . . . .
C23A C 0.5736(3) 0.7739(3) 0.2424(3) 0.0359(12) Uani 1 1 d . . . . .
H23A H 0.600791 0.765785 0.292214 0.043 Uiso 1 1 calc R U . . .
C24A C 0.4848(3) 0.7571(3) 0.2294(4) 0.0443(14) Uani 1 1 d . . . . .
H24A H 0.451080 0.736812 0.270541 0.053 Uiso 1 1 calc R U . . .
C25A C 0.4450(3) 0.7691(3) 0.1581(4) 0.0470(15) Uani 1 1 d . . . . .
H25A H 0.384018 0.757237 0.150236 0.056 Uiso 1 1 calc R U . . .
C26A C 0.4931(3) 0.7986(3) 0.0973(3) 0.0450(14) Uani 1 1 d . . . . .
H26A H 0.465657 0.806551 0.047631 0.054 Uiso 1 1 calc R U . . .
C27A C 0.5819(3) 0.8162(3) 0.1101(3) 0.0294(11) Uani 1 1 d . . . . .
H27A H 0.615194 0.837603 0.069090 0.035 Uiso 1 1 calc R U . . .
C28A C 0.7191(3) 0.6417(3) 0.0179(3) 0.0272(10) Uani 1 1 d . . . . .
C29A C 0.6880(3) 0.5567(3) 0.0255(3) 0.0403(13) Uani 1 1 d . . . . .
H29A H 0.718585 0.518547 0.058462 0.048 Uiso 1 1 calc R U . . .
C30A C 0.6122(4) 0.5277(3) -0.0153(4) 0.0511(16) Uani 1 1 d . . . . .
H30A H 0.590394 0.469658 -0.009489 0.061 Uiso 1 1 calc R U . . .
C31A C 0.5678(3) 0.5820(4) -0.0643(3) 0.0442(14) Uani 1 1 d . . . . .
H31A H 0.516462 0.561026 -0.092756 0.053 Uiso 1 1 calc R U . . .
C32A C 0.5979(3) 0.6663(3) -0.0718(3) 0.0365(12) Uani 1 1 d . . . . .
H32A H 0.566725 0.704322 -0.104522 0.044 Uiso 1 1 calc R U . . .
C33A C 0.6744(3) 0.6959(3) -0.0312(3) 0.0276(11) Uani 1 1 d . . . . .
H33A H 0.696082 0.753857 -0.037371 0.033 Uiso 1 1 calc R U . . .
C34A C 0.9103(3) 0.6491(3) 0.0180(3) 0.0231(10) Uani 1 1 d . . . . .
C35A C 0.9004(3) 0.6023(3) -0.0516(3) 0.0330(11) Uani 1 1 d . . . . .
H35A H 0.843800 0.588614 -0.074241 0.040 Uiso 1 1 calc R U . . .
C36A C 0.9741(4) 0.5751(3) -0.0886(3) 0.0417(13) Uani 1 1 d . . . . .
H36A H 0.967666 0.543388 -0.136819 0.050 Uiso 1 1 calc R U . . .
C37A C 1.0556(4) 0.5941(3) -0.0555(4) 0.0476(15) Uani 1 1 d . . . . .
H37A H 1.105708 0.575371 -0.080645 0.057 Uiso 1 1 calc R U . . .
C38A C 1.0652(3) 0.6404(3) 0.0142(3) 0.0426(14) Uani 1 1 d . . . . .
H38A H 1.121967 0.653157 0.036931 0.051 Uiso 1 1 calc R U . . .
C39A C 0.9937(3) 0.6684(3) 0.0512(3) 0.0312(11) Uani 1 1 d . . . . .
H39A H 1.000878 0.700724 0.099122 0.037 Uiso 1 1 calc R U . . .
Pd1B Pd 0.68632(2) 0.65912(2) 0.57852(2) 0.01809(8) Uani 1 1 d . . . . .
S1B S 0.60371(8) 0.63698(8) 0.46115(7) 0.0328(3) Uani 1 1 d . . . . .
C2B C 0.6232(3) 0.5272(3) 0.4707(3) 0.0289(11) Uani 1 1 d . . . . .
S3B S 0.68677(8) 0.50856(7) 0.55344(7) 0.0264(3) Uani 1 1 d . . . . .
N4B N 0.5915(3) 0.4665(2) 0.4221(2) 0.0358(10) Uani 1 1 d . . . . .
C5B C 0.5297(3) 0.4858(3) 0.3550(3) 0.0439(14) Uani 1 1 d . . . . .
H5BA H 0.489135 0.434916 0.343551 0.053 Uiso 1 1 calc R U . . .
H5BB H 0.494665 0.536112 0.369110 0.053 Uiso 1 1 calc R U . . .
C6B C 0.5785(4) 0.5055(4) 0.2852(4) 0.0648(18) Uani 1 1 d . . . . .
H6BA H 0.537392 0.518423 0.242245 0.097 Uiso 1 1 calc R U . . .
H6BB H 0.612039 0.455155 0.270634 0.097 Uiso 1 1 calc R U . . .
H6BC H 0.618341 0.556063 0.296568 0.097 Uiso 1 1 calc R U . . .
C7B C 0.6139(4) 0.3735(3) 0.4332(3) 0.0471(15) Uani 1 1 d . . . . .
H7BA H 0.613403 0.361200 0.489321 0.056 Uiso 1 1 calc R U . . .
H7BB H 0.568467 0.335068 0.405879 0.056 Uiso 1 1 calc R U . . .
C8B C 0.7009(4) 0.3520(4) 0.4040(3) 0.0614(18) Uani 1 1 d . . . . .
H8BA H 0.700535 0.359745 0.347730 0.092 Uiso 1 1 calc R U . . .
H8BB H 0.712997 0.291485 0.415370 0.092 Uiso 1 1 calc R U . . .
H8BC H 0.746170 0.390829 0.429792 0.092 Uiso 1 1 calc R U . . .
P11B P 0.76260(7) 0.66152(7) 0.69496(7) 0.0196(2) Uani 1 1 d . . . . .
C12B C 0.7197(3) 0.7371(3) 0.7648(2) 0.0236(10) Uani 1 1 d . . . . .
H12C H 0.656878 0.722647 0.769827 0.028 Uiso 1 1 calc R U . . .
H12D H 0.749651 0.729613 0.816177 0.028 Uiso 1 1 calc R U . . .
C13B C 0.7307(3) 0.8329(3) 0.7428(2) 0.0256(10) Uani 1 1 d . . . . .
H13C H 0.721001 0.870369 0.789048 0.031 Uiso 1 1 calc R U . . .
H13D H 0.791576 0.844311 0.728046 0.031 Uiso 1 1 calc R U . . .
C14B C 0.6691(3) 0.8588(3) 0.6761(2) 0.0239(10) Uani 1 1 d . . . . .
H14C H 0.675617 0.922569 0.670643 0.029 Uiso 1 1 calc R U . . .
H14D H 0.608440 0.845650 0.690712 0.029 Uiso 1 1 calc R U . . .
P15B P 0.68389(7) 0.80675(7) 0.58190(7) 0.0187(2) Uani 1 1 d . . . . .
C16B C 0.7583(3) 0.5568(3) 0.7413(2) 0.0221(10) Uani 1 1 d . . . . .
C17B C 0.6821(3) 0.5269(3) 0.7720(3) 0.0390(13) Uani 1 1 d . . . . .
H17B H 0.632396 0.561818 0.770302 0.047 Uiso 1 1 calc R U . . .
C18B C 0.6776(4) 0.4463(3) 0.8055(3) 0.0507(15) Uani 1 1 d . . . . .
H18B H 0.624969 0.425703 0.826730 0.061 Uiso 1 1 calc R U . . .
C19B C 0.7501(4) 0.3959(3) 0.8077(3) 0.0447(14) Uani 1 1 d . . . . .
H19B H 0.747399 0.341021 0.831629 0.054 Uiso 1 1 calc R U . . .
C20B C 0.8258(4) 0.4240(3) 0.7760(3) 0.0465(14) Uani 1 1 d . . . . .
H20B H 0.875151 0.388647 0.776847 0.056 Uiso 1 1 calc R U . . .
C21B C 0.8293(3) 0.5046(3) 0.7428(3) 0.0370(12) Uani 1 1 d . . . . .
H21B H 0.881597 0.524491 0.720562 0.044 Uiso 1 1 calc R U . . .
C22B C 0.8777(3) 0.6924(3) 0.6922(3) 0.0222(10) Uani 1 1 d . . . . .
C23B C 0.9247(3) 0.7222(3) 0.7584(3) 0.0378(13) Uani 1 1 d . . . . .
H23B H 0.896757 0.727008 0.806244 0.045 Uiso 1 1 calc R U . . .
C24B C 1.0136(3) 0.7456(3) 0.7555(4) 0.0467(15) Uani 1 1 d . . . . .
H24B H 1.045753 0.766337 0.801168 0.056 Uiso 1 1 calc R U . . .
C25B C 1.0532(3) 0.7386(3) 0.6878(4) 0.0455(15) Uani 1 1 d . . . . .
H25B H 1.113245 0.755227 0.685833 0.055 Uiso 1 1 calc R U . . .
C26B C 1.0081(3) 0.7076(3) 0.6213(3) 0.0432(14) Uani 1 1 d . . . . .
H26B H 1.037001 0.702047 0.573925 0.052 Uiso 1 1 calc R U . . .
C27B C 0.9199(3) 0.6845(3) 0.6237(3) 0.0303(11) Uani 1 1 d . . . . .
H27B H 0.888555 0.663142 0.577846 0.036 Uiso 1 1 calc R U . . .
C28B C 0.7870(3) 0.8478(3) 0.5472(3) 0.0227(10) Uani 1 1 d . . . . .
C29B C 0.8363(3) 0.9124(3) 0.5871(3) 0.0311(11) Uani 1 1 d . . . . .
H29B H 0.812688 0.942760 0.629531 0.037 Uiso 1 1 calc R U . . .
C30B C 0.9208(3) 0.9335(3) 0.5657(4) 0.0457(14) Uani 1 1 d . . . . .
H30B H 0.955369 0.977429 0.593848 0.055 Uiso 1 1 calc R U . . .
C31B C 0.9535(4) 0.8899(4) 0.5031(4) 0.0512(16) Uani 1 1 d . . . . .
H31B H 1.011173 0.903508 0.488479 0.061 Uiso 1 1 calc R U . . .
C32B C 0.9036(4) 0.8269(3) 0.4616(3) 0.0455(15) Uani 1 1 d . . . . .
H32B H 0.926170 0.798052 0.417792 0.055 Uiso 1 1 calc R U . . .
C33B C 0.8209(3) 0.8059(3) 0.4840(3) 0.0327(12) Uani 1 1 d . . . . .
H33B H 0.786500 0.761990 0.455614 0.039 Uiso 1 1 calc R U . . .
C34B C 0.5969(3) 0.8497(3) 0.5213(3) 0.0238(10) Uani 1 1 d . . . . .
C35B C 0.6123(3) 0.8956(3) 0.4542(3) 0.0354(12) Uani 1 1 d . . . . .
H35B H 0.670092 0.906021 0.438403 0.042 Uiso 1 1 calc R U . . .
C36B C 0.5423(4) 0.9256(3) 0.4112(3) 0.0451(14) Uani 1 1 d . . . . .
H36B H 0.552453 0.957396 0.365773 0.054 Uiso 1 1 calc R U . . .
C37B C 0.4583(4) 0.9105(3) 0.4326(3) 0.0475(15) Uani 1 1 d . . . . .
H37B H 0.410921 0.931921 0.402330 0.057 Uiso 1 1 calc R U . . .
C38B C 0.4428(3) 0.8641(3) 0.4981(3) 0.0425(14) Uani 1 1 d . . . . .
H38B H 0.384656 0.853062 0.512906 0.051 Uiso 1 1 calc R U . . .
C39B C 0.5117(3) 0.8338(3) 0.5423(3) 0.0349(12) Uani 1 1 d . . . . .
H39B H 0.500856 0.801708 0.587450 0.042 Uiso 1 1 calc R U . . .
Cl1 Cl 1.01047(8) 0.76342(8) 0.25887(8) 0.0378(3) Uani 1 1 d . . . . .
Cl2 Cl 0.48067(7) 0.74098(8) 0.74774(7) 0.0325(3) Uani 1 1 d . . . . .
C40 C 0.9502(3) 0.5817(3) 0.3619(3) 0.0376(12) Uani 1 1 d . . . . .
H40A H 0.953897 0.637420 0.333456 0.045 Uiso 1 1 calc R U . . .
Cl41 Cl 0.93802(8) 0.49452(8) 0.29379(8) 0.0406(3) Uani 1 1 d . . . . .
Cl42 Cl 1.04522(10) 0.57379(12) 0.42112(9) 0.0663(5) Uani 1 1 d . . . . .
Cl43 Cl 0.85715(9) 0.58221(10) 0.41931(8) 0.0526(4) Uani 1 1 d . . . . .
C50 C 1.2065(3) 0.7919(3) 0.3611(3) 0.0386(12) Uani 1 1 d . . . . .
H50A H 1.148905 0.773063 0.335289 0.046 Uiso 1 1 calc R U . . .
Cl51 Cl 1.26234(11) 0.70019(10) 0.38787(10) 0.0653(5) Uani 1 1 d . . . . .
Cl52 Cl 1.18902(11) 0.85674(12) 0.44408(10) 0.0741(5) Uani 1 1 d . . . . .
Cl53 Cl 1.26660(10) 0.85258(12) 0.29658(10) 0.0734(5) Uani 1 1 d . . . . .
C60 C 0.5384(3) 0.9241(3) 0.8566(3) 0.0302(11) Uani 1 1 d . . . . .
H60A H 0.534310 0.866241 0.828461 0.036 Uiso 1 1 calc R U . . .
Cl61 Cl 0.44359(9) 0.93718(10) 0.90808(8) 0.0505(4) Uani 1 1 d . . . . .
Cl62 Cl 0.63096(8) 0.92804(9) 0.92231(7) 0.0440(3) Uani 1 1 d . . . . .
Cl63 Cl 0.55064(8) 1.00650(8) 0.78867(7) 0.0388(3) Uani 1 1 d . . . . .
C70A C 0.3004(3) 0.7130(3) 0.8516(3) 0.0344(12) Uani 1 1 d . . . . .
H70 H 0.351842 0.726049 0.819782 0.041 Uiso 1 1 calc R U . . .
Cl71 Cl 0.23738(9) 0.80418(9) 0.85599(10) 0.0545(4) Uani 1 1 d . . . . .
Cl72 Cl 0.23869(9) 0.62328(9) 0.80812(8) 0.0495(4) Uani 1 1 d . . . . .
Cl73 Cl 0.33748(11) 0.68642(11) 0.94601(10) 0.0687(5) 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
Pd1A P15A 2.2701(11) . ?
Pd1A P11A 2.2846(11) . ?
Pd1A S1A 2.3487(12) . ?
Pd1A S3A 2.3498(11) . ?
S1A C2A 1.739(5) . ?
C2A N4A 1.316(6) . ?
C2A N4' 1.329(16) . ?
C2A S3A 1.724(5) . ?
N4A C5A 1.479(8) . ?
N4A C7A 1.481(7) . ?
C5A C6A 1.483(9) . ?
C7A C8A 1.455(9) . ?
N4' C5' 1.464(16) . ?
N4' C7' 1.491(16) . ?
C5' C6' 1.459(18) . ?
C7' C8' 1.466(18) . ?
P11A C12A 1.818(4) . ?
P11A C16A 1.818(4) . ?
P11A C22A 1.823(4) . ?
C12A C13A 1.533(6) . ?
C13A C14A 1.521(6) . ?
C14A P15A 1.827(4) . ?
P15A C28A 1.819(5) . ?
P15A C34A 1.820(4) . ?
C16A C21A 1.378(6) . ?
C16A C17A 1.385(6) . ?
C17A C18A 1.395(7) . ?
C18A C19A 1.367(8) . ?
C19A C20A 1.361(7) . ?
C20A C21A 1.389(6) . ?
C22A C27A 1.375(6) . ?
C22A C23A 1.391(6) . ?
C23A C24A 1.384(6) . ?
C24A C25A 1.366(8) . ?
C25A C26A 1.386(8) . ?
C26A C27A 1.385(6) . ?
C28A C33A 1.383(6) . ?
C28A C29A 1.387(6) . ?
C29A C30A 1.383(7) . ?
C30A C31A 1.381(7) . ?
C31A C32A 1.371(7) . ?
C32A C33A 1.393(6) . ?
C34A C35A 1.380(6) . ?
C34A C39A 1.396(6) . ?
C35A C36A 1.396(6) . ?
C36A C37A 1.369(7) . ?
C37A C38A 1.377(8) . ?
C38A C39A 1.373(6) . ?
Pd1B P15B 2.2710(11) . ?
Pd1B P11B 2.2741(11) . ?
Pd1B S3B 2.3431(11) . ?
Pd1B S1B 2.3456(12) . ?
S1B C2B 1.737(5) . ?
C2B N4B 1.301(5) . ?
C2B S3B 1.726(5) . ?
N4B C7B 1.500(6) . ?
N4B C5B 1.505(7) . ?
C5B C6B 1.478(7) . ?
C7B C8B 1.494(7) . ?
P11B C12B 1.812(4) . ?
P11B C22B 1.815(4) . ?
P11B C16B 1.818(4) . ?
C12B C13B 1.537(6) . ?
C13B C14B 1.525(6) . ?
C14B P15B 1.817(4) . ?
P15B C34B 1.813(4) . ?
P15B C28B 1.816(4) . ?
C16B C17B 1.375(6) . ?
C16B C21B 1.377(6) . ?
C17B C18B 1.383(7) . ?
C18B C19B 1.380(7) . ?
C19B C20B 1.367(7) . ?
C20B C21B 1.380(6) . ?
C22B C27B 1.377(6) . ?
C22B C23B 1.378(6) . ?
C23B C24B 1.401(6) . ?
C24B C25B 1.343(8) . ?
C25B C26B 1.374(8) . ?
C26B C27B 1.389(6) . ?
C28B C29B 1.373(6) . ?
C28B C33B 1.381(6) . ?
C29B C30B 1.394(6) . ?
C30B C31B 1.378(8) . ?
C31B C32B 1.374(8) . ?
C32B C33B 1.374(6) . ?
C34B C39B 1.388(6) . ?
C34B C35B 1.396(6) . ?
C35B C36B 1.379(7) . ?
C36B C37B 1.371(7) . ?
C37B C38B 1.378(7) . ?
C38B C39B 1.379(7) . ?
C40 Cl42 1.752(5) . ?
C40 Cl41 1.755(5) . ?
C40 Cl43 1.774(5) . ?
C50 Cl51 1.740(5) . ?
C50 Cl53 1.745(5) . ?
C50 Cl52 1.757(5) . ?
C60 Cl61 1.754(5) . ?
C60 Cl63 1.760(5) . ?
C60 Cl62 1.773(5) . ?
C70A Cl71 1.735(5) . ?
C70A Cl73 1.763(5) . ?
C70A Cl72 1.771(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
P15A Pd1A P11A 92.10(4) . . ?
P15A Pd1A S1A 94.85(4) . . ?
P11A Pd1A S1A 173.01(4) . . ?
P15A Pd1A S3A 168.94(4) . . ?
P11A Pd1A S3A 97.89(4) . . ?
S1A Pd1A S3A 75.25(4) . . ?
C2A S1A Pd1A 86.30(16) . . ?
N4A C2A S3A 124.1(4) . . ?
N4' C2A S3A 122.9(7) . . ?
N4A C2A S1A 123.8(4) . . ?
N4' C2A S1A 120.1(8) . . ?
S3A C2A S1A 111.8(3) . . ?
C2A S3A Pd1A 86.60(15) . . ?
C2A N4A C5A 122.1(5) . . ?
C2A N4A C7A 120.9(5) . . ?
C5A N4A C7A 117.0(6) . . ?
N4A C5A C6A 112.9(6) . . ?
C8A C7A N4A 112.5(7) . . ?
C2A N4' C5' 124.8(15) . . ?
C2A N4' C7' 119.6(16) . . ?
C5' N4' C7' 114(2) . . ?
C6' C5' N4' 114.3(17) . . ?
C8' C7' N4' 110.3(17) . . ?
C12A P11A C16A 105.3(2) . . ?
C12A P11A C22A 104.3(2) . . ?
C16A P11A C22A 105.8(2) . . ?
C12A P11A Pd1A 114.32(15) . . ?
C16A P11A Pd1A 112.28(14) . . ?
C22A P11A Pd1A 114.00(15) . . ?
C13A C12A P11A 112.6(3) . . ?
C14A C13A C12A 112.6(4) . . ?
C13A C14A P15A 114.8(3) . . ?
C28A P15A C34A 107.4(2) . . ?
C28A P15A C14A 107.6(2) . . ?
C34A P15A C14A 102.4(2) . . ?
C28A P15A Pd1A 108.64(15) . . ?
C34A P15A Pd1A 113.65(14) . . ?
C14A P15A Pd1A 116.61(15) . . ?
C21A C16A C17A 119.3(4) . . ?
C21A C16A P11A 120.3(3) . . ?
C17A C16A P11A 120.5(4) . . ?
C16A C17A C18A 119.8(5) . . ?
C19A C18A C17A 120.2(5) . . ?
C20A C19A C18A 120.2(5) . . ?
C19A C20A C21A 120.3(5) . . ?
C16A C21A C20A 120.3(4) . . ?
C27A C22A C23A 120.1(4) . . ?
C27A C22A P11A 119.2(3) . . ?
C23A C22A P11A 120.7(4) . . ?
C24A C23A C22A 118.9(5) . . ?
C25A C24A C23A 121.0(5) . . ?
C24A C25A C26A 120.4(5) . . ?
C27A C26A C25A 119.0(5) . . ?
C22A C27A C26A 120.7(5) . . ?
C33A C28A C29A 119.4(4) . . ?
C33A C28A P15A 118.4(3) . . ?
C29A C28A P15A 122.2(4) . . ?
C30A C29A C28A 119.6(5) . . ?
C31A C30A C29A 120.8(5) . . ?
C32A C31A C30A 120.0(5) . . ?
C31A C32A C33A 119.5(5) . . ?
C28A C33A C32A 120.7(5) . . ?
C35A C34A C39A 119.9(4) . . ?
C35A C34A P15A 122.3(4) . . ?
C39A C34A P15A 117.8(3) . . ?
C34A C35A C36A 119.7(5) . . ?
C37A C36A C35A 120.1(5) . . ?
C36A C37A C38A 120.1(5) . . ?
C39A C38A C37A 120.8(5) . . ?
C38A C39A C34A 119.5(5) . . ?
P15B Pd1B P11B 90.85(4) . . ?
P15B Pd1B S3B 170.85(4) . . ?
P11B Pd1B S3B 97.36(4) . . ?
P15B Pd1B S1B 96.47(4) . . ?
P11B Pd1B S1B 172.39(4) . . ?
S3B Pd1B S1B 75.50(4) . . ?
C2B S1B Pd1B 86.10(16) . . ?
N4B C2B S3B 124.5(4) . . ?
N4B C2B S1B 123.5(4) . . ?
S3B C2B S1B 112.0(2) . . ?
C2B S3B Pd1B 86.42(15) . . ?
C2B N4B C7B 120.1(4) . . ?
C2B N4B C5B 122.1(4) . . ?
C7B N4B C5B 117.8(4) . . ?
C6B C5B N4B 110.5(5) . . ?
C8B C7B N4B 113.4(4) . . ?
C12B P11B C22B 105.0(2) . . ?
C12B P11B C16B 105.0(2) . . ?
C22B P11B C16B 105.6(2) . . ?
C12B P11B Pd1B 112.25(15) . . ?
C22B P11B Pd1B 115.54(15) . . ?
C16B P11B Pd1B 112.64(14) . . ?
C13B C12B P11B 113.6(3) . . ?
C14B C13B C12B 114.1(3) . . ?
C13B C14B P15B 116.4(3) . . ?
C34B P15B C28B 107.9(2) . . ?
C34B P15B C14B 102.8(2) . . ?
C28B P15B C14B 107.9(2) . . ?
C34B P15B Pd1B 114.03(14) . . ?
C28B P15B Pd1B 107.39(14) . . ?
C14B P15B Pd1B 116.43(14) . . ?
C17B C16B C21B 119.1(4) . . ?
C17B C16B P11B 119.8(4) . . ?
C21B C16B P11B 120.9(3) . . ?
C16B C17B C18B 120.2(5) . . ?
C19B C18B C17B 119.6(5) . . ?
C20B C19B C18B 120.8(5) . . ?
C19B C20B C21B 118.9(5) . . ?
C16B C21B C20B 121.3(5) . . ?
C27B C22B C23B 118.8(4) . . ?
C27B C22B P11B 120.1(3) . . ?
C23B C22B P11B 121.1(3) . . ?
C22B C23B C24B 120.5(5) . . ?
C25B C24B C23B 119.7(5) . . ?
C24B C25B C26B 121.0(5) . . ?
C25B C26B C27B 119.6(5) . . ?
C22B C27B C26B 120.5(5) . . ?
C29B C28B C33B 119.4(4) . . ?
C29B C28B P15B 121.7(4) . . ?
C33B C28B P15B 118.5(3) . . ?
C28B C29B C30B 120.4(5) . . ?
C31B C30B C29B 119.1(5) . . ?
C32B C31B C30B 120.9(5) . . ?
C33B C32B C31B 119.4(5) . . ?
C32B C33B C28B 120.9(5) . . ?
C39B C34B C35B 119.4(4) . . ?
C39B C34B P15B 117.8(4) . . ?
C35B C34B P15B 122.8(3) . . ?
C36B C35B C34B 119.1(5) . . ?
C37B C36B C35B 121.3(5) . . ?
C36B C37B C38B 119.8(5) . . ?
C37B C38B C39B 120.0(5) . . ?
C38B C39B C34B 120.4(5) . . ?
Cl42 C40 Cl41 111.1(3) . . ?
Cl42 C40 Cl43 110.3(3) . . ?
Cl41 C40 Cl43 108.9(3) . . ?
Cl51 C50 Cl53 110.2(3) . . ?
Cl51 C50 Cl52 109.7(3) . . ?
Cl53 C50 Cl52 109.3(3) . . ?
Cl61 C60 Cl63 110.9(2) . . ?
Cl61 C60 Cl62 109.8(2) . . ?
Cl63 C60 Cl62 109.1(2) . . ?
Cl71 C70A Cl73 109.9(3) . . ?
Cl71 C70A Cl72 110.4(3) . . ?
Cl73 C70A Cl72 109.3(3) . . ?

_refine_diff_density_max         0.964
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.114


####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 2130303'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2021-12-21 deposited with the CCDC.	2022-03-01 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 H36 N P2 Pt S2, C H Cl3, Cl'
_chemical_formula_sum            'C33 H37 Cl4 N P2 Pt S2'
_chemical_formula_weight         910.58

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'

_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                   9.9905(4)
_cell_length_b                   10.0596(3)
_cell_length_c                   19.4585(10)
_cell_angle_alpha                79.965(3)
_cell_angle_beta                 75.841(4)
_cell_angle_gamma                83.887(3)
_cell_volume                     1862.98(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5477
_cell_measurement_theta_min      2.7440
_cell_measurement_theta_max      27.5850

_exptl_crystal_description       blocks
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_F_000             900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    4.275
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            10817
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.476
_diffrn_reflns_theta_max         28.167
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.799
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.799
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             7303
_reflns_number_gt                6484
_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, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_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)+(0.0144P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00087(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7303
_refine_ls_number_parameters     408
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0515
_refine_ls_wR_factor_gt          0.0493
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.010
_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
Pt1 Pt 0.02550(2) 0.60138(2) 0.30018(2) 0.01921(6) Uani 1 1 d . . . . .
S1 S 0.04376(11) 0.71451(9) 0.39337(5) 0.0287(2) Uani 1 1 d . . . . .
C2 C -0.1030(4) 0.6359(3) 0.44335(19) 0.0256(9) Uani 1 1 d . . . . .
S3 S -0.15516(10) 0.52632(9) 0.39754(5) 0.0283(2) Uani 1 1 d . . . . .
N4 N -0.1651(3) 0.6550(3) 0.50937(16) 0.0312(8) Uani 1 1 d . . . . .
C5 C -0.1128(5) 0.7472(4) 0.5466(2) 0.0383(11) Uani 1 1 d . . . . .
H5A H -0.0121 0.7531 0.5267 0.046 Uiso 1 1 calc R U . . .
H5B H -0.1270 0.7091 0.5981 0.046 Uiso 1 1 calc R U . . .
C6 C -0.1836(5) 0.8882(4) 0.5393(2) 0.0515(13) Uani 1 1 d . . . . .
H6A H -0.1712 0.9260 0.4884 0.077 Uiso 1 1 calc R U . . .
H6B H -0.1427 0.9461 0.5632 0.077 Uiso 1 1 calc R U . . .
H6C H -0.2825 0.8837 0.5615 0.077 Uiso 1 1 calc R U . . .
C7 C -0.2906(4) 0.5863(4) 0.5480(2) 0.0388(11) Uani 1 1 d . . . . .
H7A H -0.2989 0.5799 0.6002 0.047 Uiso 1 1 calc R U . . .
H7B H -0.2809 0.4930 0.5368 0.047 Uiso 1 1 calc R U . . .
C8 C -0.4221(5) 0.6569(5) 0.5298(3) 0.0546(14) Uani 1 1 d . . . . .
H8A H -0.4186 0.6562 0.4791 0.082 Uiso 1 1 calc R U . . .
H8B H -0.4307 0.7506 0.5388 0.082 Uiso 1 1 calc R U . . .
H8C H -0.5021 0.6095 0.5596 0.082 Uiso 1 1 calc R U . . .
P9 P -0.02178(10) 0.47955(9) 0.22341(5) 0.0211(2) Uani 1 1 d . . . . .
C10 C 0.1279(4) 0.4162(3) 0.16085(19) 0.0260(9) Uani 1 1 d . . . . .
H10A H 0.1856 0.3523 0.1882 0.031 Uiso 1 1 calc R U . . .
H10B H 0.0959 0.3655 0.1293 0.031 Uiso 1 1 calc R U . . .
C11 C 0.2170(4) 0.5287(3) 0.11417(19) 0.0273(9) Uani 1 1 d . . . . .
H11A H 0.2800 0.4915 0.0732 0.033 Uiso 1 1 calc R U . . .
H11B H 0.1558 0.6017 0.0945 0.033 Uiso 1 1 calc R U . . .
C12 C 0.3028(4) 0.5889(3) 0.15465(19) 0.0239(9) Uani 1 1 d . . . . .
H12A H 0.3743 0.6421 0.1194 0.029 Uiso 1 1 calc R U . . .
H12B H 0.3511 0.5141 0.1815 0.029 Uiso 1 1 calc R U . . .
P13 P 0.20208(10) 0.69738(9) 0.21729(5) 0.0201(2) Uani 1 1 d . . . . .
C14 C -0.1075(4) 0.3294(3) 0.27012(19) 0.0223(8) Uani 1 1 d . . . . .
C15 C -0.0312(4) 0.2250(4) 0.3040(2) 0.0279(9) Uani 1 1 d . . . . .
H15A H 0.0642 0.2330 0.3008 0.033 Uiso 1 1 calc R U . . .
C16 C -0.0939(5) 0.1106(4) 0.3422(2) 0.0358(10) Uani 1 1 d . . . . .
H16A H -0.0414 0.0397 0.3649 0.043 Uiso 1 1 calc R U . . .
C17 C -0.2319(5) 0.0982(4) 0.3476(2) 0.0424(11) Uani 1 1 d . . . . .
H17A H -0.2745 0.0190 0.3741 0.051 Uiso 1 1 calc R U . . .
C18 C -0.3080(5) 0.1997(4) 0.3149(2) 0.0401(11) Uani 1 1 d . . . . .
H18A H -0.4034 0.1906 0.3187 0.048 Uiso 1 1 calc R U . . .
C19 C -0.2464(4) 0.3170(4) 0.2758(2) 0.0306(10) Uani 1 1 d . . . . .
H19A H -0.2997 0.3875 0.2534 0.037 Uiso 1 1 calc R U . . .
C20 C -0.1322(4) 0.5736(4) 0.16829(19) 0.0251(9) Uani 1 1 d . . . . .
C21 C -0.1435(5) 0.5372(5) 0.1048(3) 0.0598(15) Uani 1 1 d . . . . .
H21A H -0.0918 0.4591 0.0886 0.072 Uiso 1 1 calc R U . . .
C22 C -0.2290(6) 0.6128(6) 0.0646(3) 0.0728(17) Uani 1 1 d . . . . .
H22A H -0.2342 0.5871 0.0207 0.087 Uiso 1 1 calc R U . . .
C23 C -0.3065(5) 0.7243(5) 0.0871(3) 0.0539(14) Uani 1 1 d . . . . .
H23A H -0.3656 0.7759 0.0594 0.065 Uiso 1 1 calc R U . . .
C24 C -0.2975(5) 0.7596(4) 0.1493(3) 0.0532(14) Uani 1 1 d . . . . .
H24A H -0.3528 0.8355 0.1659 0.064 Uiso 1 1 calc R U . . .
C25 C -0.2096(4) 0.6880(4) 0.1896(2) 0.0409(11) Uani 1 1 d . . . . .
H25A H -0.2023 0.7176 0.2322 0.049 Uiso 1 1 calc R U . . .
C26 C 0.1434(4) 0.8472(3) 0.16270(19) 0.0225(8) Uani 1 1 d . . . . .
C27 C 0.1976(4) 0.8786(4) 0.0895(2) 0.0275(9) Uani 1 1 d . . . . .
H27A H 0.2700 0.8215 0.0661 0.033 Uiso 1 1 calc R U . . .
C28 C 0.1463(5) 0.9934(4) 0.0505(2) 0.0371(11) Uani 1 1 d . . . . .
H28A H 0.1821 1.0135 0.0002 0.044 Uiso 1 1 calc R U . . .
C29 C 0.0440(5) 1.0777(4) 0.0846(2) 0.0402(12) Uani 1 1 d . . . . .
H29A H 0.0098 1.1565 0.0577 0.048 Uiso 1 1 calc R U . . .
C30 C -0.0095(4) 1.0486(4) 0.1575(2) 0.0350(11) Uani 1 1 d . . . . .
H30A H -0.0791 1.1081 0.1810 0.042 Uiso 1 1 calc R U . . .
C31 C 0.0386(4) 0.9325(4) 0.1961(2) 0.0289(9) Uani 1 1 d . . . . .
H31A H -0.0005 0.9109 0.2460 0.035 Uiso 1 1 calc R U . . .
C32 C 0.3268(4) 0.7499(3) 0.25904(19) 0.0244(9) Uani 1 1 d . . . . .
C33 C 0.3342(4) 0.8842(4) 0.2659(2) 0.0313(10) Uani 1 1 d . . . . .
H33A H 0.2765 0.9531 0.2454 0.038 Uiso 1 1 calc R U . . .
C34 C 0.4246(5) 0.9175(4) 0.3022(2) 0.0415(11) Uani 1 1 d . . . . .
H34A H 0.4297 1.0095 0.3061 0.050 Uiso 1 1 calc R U . . .
C35 C 0.5083(5) 0.8185(4) 0.3331(2) 0.0461(12) Uani 1 1 d . . . . .
H35A H 0.5705 0.8422 0.3582 0.055 Uiso 1 1 calc R U . . .
C36 C 0.5006(5) 0.6845(4) 0.3270(2) 0.0431(12) Uani 1 1 d . . . . .
H36A H 0.5578 0.6161 0.3482 0.052 Uiso 1 1 calc R U . . .
C37 C 0.4108(4) 0.6495(4) 0.2907(2) 0.0301(10) Uani 1 1 d . . . . .
H37A H 0.4058 0.5573 0.2871 0.036 Uiso 1 1 calc R U . . .
Cl1 Cl 0.35218(10) 0.28887(9) 0.27773(5) 0.0323(2) Uani 1 1 d . . . . .
C50 C 0.5205(6) 0.2126(5) 0.1152(4) 0.041(2) Uani 0.827(9) 1 d D U P A 1
H50 H 0.4661 0.2435 0.1606 0.049 Uiso 0.827(9) 1 calc R U P A 1
Cl2 Cl 0.5462(3) 0.35308(19) 0.04762(17) 0.0654(11) Uani 0.827(9) 1 d D U P A 1
Cl3 Cl 0.6789(3) 0.1373(4) 0.12888(14) 0.0655(8) Uani 0.827(9) 1 d D U P A 1
Cl4 Cl 0.4265(4) 0.0987(5) 0.09164(12) 0.0894(11) Uani 0.827(9) 1 d D U P A 1
C50' C 0.518(2) 0.2182(16) 0.1250(17) 0.024(8) Uiso 0.173(9) 1 d D U P A 2
H50' H 0.4718 0.2338 0.1749 0.029 Uiso 0.173(9) 1 calc R U P A 2
Cl2' Cl 0.5858(11) 0.3680(8) 0.0763(8) 0.061(3) Uiso 0.173(9) 1 d D U P A 2
Cl3' Cl 0.6519(13) 0.0933(11) 0.1289(8) 0.056(3) Uiso 0.173(9) 1 d D U P A 2
Cl4' Cl 0.3991(9) 0.1611(12) 0.0870(6) 0.051(3) Uiso 0.173(9) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P9 2.2501(10) . ?
Pt1 P13 2.2526(10) . ?
Pt1 S3 2.3529(10) . ?
Pt1 S1 2.3541(10) . ?
S1 C2 1.733(4) . ?
C2 N4 1.320(4) . ?
C2 S3 1.724(4) . ?
N4 C7 1.470(5) . ?
N4 C5 1.476(5) . ?
C5 C6 1.516(5) . ?
C7 C8 1.516(6) . ?
P9 C14 1.805(4) . ?
P9 C20 1.807(4) . ?
P9 C10 1.817(3) . ?
C10 C11 1.536(5) . ?
C11 C12 1.527(5) . ?
C12 P13 1.822(3) . ?
P13 C32 1.810(4) . ?
P13 C26 1.817(4) . ?
C14 C19 1.382(5) . ?
C14 C15 1.398(5) . ?
C15 C16 1.377(5) . ?
C16 C17 1.374(6) . ?
C17 C18 1.368(6) . ?
C18 C19 1.401(5) . ?
C20 C21 1.382(5) . ?
C20 C25 1.383(5) . ?
C21 C22 1.378(7) . ?
C22 C23 1.367(6) . ?
C23 C24 1.344(6) . ?
C24 C25 1.382(6) . ?
C26 C27 1.386(5) . ?
C26 C31 1.387(5) . ?
C27 C28 1.390(5) . ?
C28 C29 1.372(5) . ?
C29 C30 1.379(5) . ?
C30 C31 1.383(5) . ?
C32 C33 1.392(5) . ?
C32 C37 1.399(5) . ?
C33 C34 1.372(5) . ?
C34 C35 1.383(6) . ?
C35 C36 1.385(5) . ?
C36 C37 1.376(5) . ?
C50 Cl4 1.740(6) . ?
C50 Cl3 1.741(6) . ?
C50 Cl2 1.748(6) . ?
C50' Cl4' 1.739(15) . ?
C50' Cl3' 1.739(15) . ?
C50' Cl2' 1.740(15) . ?

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
P9 Pt1 P13 92.84(4) . . ?
P9 Pt1 S3 95.92(4) . . ?
P13 Pt1 S3 171.07(3) . . ?
P9 Pt1 S1 170.90(4) . . ?
P13 Pt1 S1 96.23(4) . . ?
S3 Pt1 S1 74.99(4) . . ?
C2 S1 Pt1 86.33(13) . . ?
N4 C2 S3 124.1(3) . . ?
N4 C2 S1 123.9(3) . . ?
S3 C2 S1 111.95(19) . . ?
C2 S3 Pt1 86.56(13) . . ?
C2 N4 C7 120.8(3) . . ?
C2 N4 C5 121.6(4) . . ?
C7 N4 C5 117.6(3) . . ?
N4 C5 C6 112.7(4) . . ?
N4 C7 C8 113.7(3) . . ?
C14 P9 C20 107.05(18) . . ?
C14 P9 C10 104.13(15) . . ?
C20 P9 C10 105.31(17) . . ?
C14 P9 Pt1 111.56(12) . . ?
C20 P9 Pt1 112.71(12) . . ?
C10 P9 Pt1 115.35(13) . . ?
C11 C10 P9 113.2(2) . . ?
C12 C11 C10 113.5(3) . . ?
C11 C12 P13 114.0(2) . . ?
C32 P13 C26 106.89(17) . . ?
C32 P13 C12 104.73(17) . . ?
C26 P13 C12 106.06(16) . . ?
C32 P13 Pt1 111.16(12) . . ?
C26 P13 Pt1 111.91(12) . . ?
C12 P13 Pt1 115.47(12) . . ?
C19 C14 C15 119.4(4) . . ?
C19 C14 P9 122.3(3) . . ?
C15 C14 P9 118.3(3) . . ?
C16 C15 C14 120.1(4) . . ?
C17 C16 C15 120.5(4) . . ?
C18 C17 C16 120.1(4) . . ?
C17 C18 C19 120.5(4) . . ?
C14 C19 C18 119.5(4) . . ?
C21 C20 C25 117.4(4) . . ?
C21 C20 P9 123.1(3) . . ?
C25 C20 P9 119.5(3) . . ?
C22 C21 C20 120.7(4) . . ?
C23 C22 C21 121.0(5) . . ?
C24 C23 C22 118.7(5) . . ?
C23 C24 C25 121.6(4) . . ?
C24 C25 C20 120.5(4) . . ?
C27 C26 C31 119.0(3) . . ?
C27 C26 P13 122.9(3) . . ?
C31 C26 P13 118.1(3) . . ?
C26 C27 C28 120.1(3) . . ?
C29 C28 C27 120.1(4) . . ?
C28 C29 C30 120.3(4) . . ?
C29 C30 C31 119.7(3) . . ?
C30 C31 C26 120.7(4) . . ?
C33 C32 C37 119.1(4) . . ?
C33 C32 P13 122.6(3) . . ?
C37 C32 P13 118.2(3) . . ?
C34 C33 C32 120.2(4) . . ?
C33 C34 C35 120.7(4) . . ?
C34 C35 C36 119.4(4) . . ?
C37 C36 C35 120.6(4) . . ?
C36 C37 C32 120.0(4) . . ?
Cl4 C50 Cl3 111.1(3) . . ?
Cl4 C50 Cl2 109.4(4) . . ?
Cl3 C50 Cl2 110.2(4) . . ?
Cl4' C50' Cl3' 108.4(12) . . ?
Cl4' C50' Cl2' 112.2(13) . . ?
Cl3' C50' Cl2' 109.5(12) . . ?

_refine_diff_density_max         0.669
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.110



#===END


