# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1960796'
loop_
_audit_author_name
_audit_author_address
'Hartmut Schubert'
;Eberhard Karls Universitaet Tuebingen
Germany
;
_audit_update_record             
;
2019-10-22 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H77 P Pt S2'
_chemical_formula_weight         992.31

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'
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'
Pt Pt -1.7033 8.3905 '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'

_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                   9.8047(5)
_cell_length_b                   11.4455(5)
_cell_length_c                   21.2480(9)
_cell_angle_alpha                87.825(2)
_cell_angle_beta                 85.279(2)
_cell_angle_gamma                81.634(2)
_cell_volume                     2350.25(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9972
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.18

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_F_000             1028
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.066
_exptl_absorpt_coefficient_mu    3.142
_shelx_estimated_absorpt_T_min   0.578
_shelx_estimated_absorpt_T_max   0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5821
_exptl_absorpt_correction_T_max  0.8756
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36535
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.106
_diffrn_reflns_theta_max         27.193
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10389
_reflns_number_gt                9598
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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+0.5213P] 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         10389
_refine_ls_number_parameters     517
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0180
_refine_ls_wR_factor_ref         0.0407
_refine_ls_wR_factor_gt          0.0397
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.007
_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 0.42832(2) 0.49332(2) 0.73279(2) 0.00731(3) Uani 1 1 d . . . . .
S1 S 0.56937(5) 0.57803(4) 0.65193(2) 0.00945(9) Uani 1 1 d . . . . .
P1 P 0.46176(5) 0.64117(4) 0.79542(2) 0.00784(9) Uani 1 1 d . . . . .
S2 S 0.35320(6) 0.38502(5) 0.82255(2) 0.01509(11) Uani 1 1 d . . . . .
C5 C 0.1040(2) 0.43868(17) 0.67820(9) 0.0116(4) Uani 1 1 d . . . . .
H5 H 0.0073 0.4433 0.6886 0.014 Uiso 1 1 calc R U . . .
C2 C 0.3834(2) 0.41186(17) 0.63746(8) 0.0094(4) Uani 1 1 d . . . . .
H2 H 0.4768 0.3967 0.6205 0.011 Uiso 1 1 calc R U . . .
C1 C 0.3357(2) 0.33925(16) 0.68548(8) 0.0088(4) Uani 1 1 d . . . . .
H1 H 0.3981 0.2782 0.7035 0.011 Uiso 1 1 calc R U . . .
C6 C 0.1937(2) 0.35561(17) 0.70796(8) 0.0095(4) Uani 1 1 d . . . . .
C12 C 0.23251(19) 0.28294(16) 0.81724(8) 0.0090(4) Uani 1 1 d . . . . .
C22 C 0.4849(2) 0.62737(17) 0.58210(8) 0.0090(4) Uani 1 1 d . . . . .
C3 C 0.2928(2) 0.50924(17) 0.61347(8) 0.0092(4) Uani 1 1 d . . . . .
C7 C 0.1549(2) 0.28426(17) 0.76413(8) 0.0099(4) Uani 1 1 d . . . . .
C4 C 0.1541(2) 0.51753(18) 0.63214(9) 0.0118(4) Uani 1 1 d . . . . .
H4 H 0.0908 0.5774 0.6137 0.014 Uiso 1 1 calc R U . . .
C21 C 0.3538(2) 0.59730(17) 0.57202(8) 0.0102(4) Uani 1 1 d . . . . .
C23 C 0.5453(2) 0.70383(17) 0.53695(8) 0.0097(4) Uani 1 1 d . . . . .
C45 C 0.8919(2) 0.63207(19) 0.79560(9) 0.0146(4) Uani 1 1 d . . . . .
H45A H 0.8915 0.6969 0.8252 0.017 Uiso 1 1 calc R U . . .
H45B H 0.9643 0.6398 0.7610 0.017 Uiso 1 1 calc R U . . .
C8 C 0.0456(2) 0.22058(17) 0.76354(9) 0.0106(4) Uani 1 1 d . . . . .
H8 H -0.0060 0.2260 0.7274 0.013 Uiso 1 1 calc R U . . .
C44 C 0.9249(2) 0.51333(18) 0.83030(9) 0.0145(4) Uani 1 1 d . . . . .
H44A H 0.9318 0.4488 0.8000 0.017 Uiso 1 1 calc R U . . .
H44B H 1.0153 0.5091 0.8484 0.017 Uiso 1 1 calc R U . . .
C47 C 0.4321(2) 0.78244(17) 0.75070(9) 0.0105(4) Uani 1 1 d . . . . .
H47 H 0.5104 0.7777 0.7172 0.013 Uiso 1 1 calc R U . . .
C41 C 0.63817(19) 0.62780(17) 0.82127(8) 0.0093(4) Uani 1 1 d . . . . .
H41 H 0.6386 0.6920 0.8519 0.011 Uiso 1 1 calc R U . . .
C10 C 0.0917(2) 0.14220(17) 0.86542(9) 0.0118(4) Uani 1 1 d . . . . .
H10 H 0.0713 0.0910 0.9001 0.014 Uiso 1 1 calc R U . . .
C26 C 0.2787(2) 0.65079(17) 0.52318(9) 0.0109(4) Uani 1 1 d . . . . .
H26 H 0.1896 0.6306 0.5184 0.013 Uiso 1 1 calc R U . . .
C48 C 0.3010(2) 0.79744(18) 0.71405(9) 0.0123(4) Uani 1 1 d . . . . .
H48A H 0.2957 0.7237 0.6921 0.015 Uiso 1 1 calc R U . . .
H48B H 0.2178 0.8137 0.7438 0.015 Uiso 1 1 calc R U . . .
C9 C 0.0094(2) 0.14868(17) 0.81465(9) 0.0108(4) Uani 1 1 d . . . . .
C11 C 0.2025(2) 0.20583(17) 0.86906(8) 0.0097(4) Uani 1 1 d . . . . .
C31 C 0.6935(2) 0.73599(18) 0.53761(9) 0.0120(4) Uani 1 1 d . . . . .
C35 C 0.35251(19) 0.64989(17) 0.87123(8) 0.0103(4) Uani 1 1 d . . . . .
H35 H 0.3580 0.5668 0.8883 0.012 Uiso 1 1 calc R U . . .
C36 C 0.1992(2) 0.69008(19) 0.86173(9) 0.0128(4) Uani 1 1 d . . . . .
H36A H 0.1860 0.7739 0.8472 0.015 Uiso 1 1 calc R U . . .
H36B H 0.1698 0.6424 0.8288 0.015 Uiso 1 1 calc R U . . .
C52 C 0.4409(2) 0.89507(17) 0.78583(9) 0.0129(4) Uani 1 1 d . . . . .
H52A H 0.5247 0.8842 0.8096 0.015 Uiso 1 1 calc R U . . .
H52B H 0.3591 0.9124 0.8163 0.015 Uiso 1 1 calc R U . . .
C46 C 0.7514(2) 0.64243(19) 0.76843(9) 0.0130(4) Uani 1 1 d . . . . .
H46A H 0.7535 0.5809 0.7367 0.016 Uiso 1 1 calc R U . . .
H46B H 0.7306 0.7206 0.7470 0.016 Uiso 1 1 calc R U . . .
C39 C 0.3082(2) 0.7076(2) 0.98495(9) 0.0158(4) Uani 1 1 d . . . . .
H39A H 0.3228 0.6241 0.9999 0.019 Uiso 1 1 calc R U . . .
H39B H 0.3364 0.7563 1.0178 0.019 Uiso 1 1 calc R U . . .
C43 C 0.8141(2) 0.49648(19) 0.88282(9) 0.0148(4) Uani 1 1 d . . . . .
H43A H 0.8140 0.5559 0.9155 0.018 Uiso 1 1 calc R U . . .
H43B H 0.8355 0.4171 0.9028 0.018 Uiso 1 1 calc R U . . .
C37 C 0.1102(2) 0.67603(19) 0.92351(9) 0.0146(4) Uani 1 1 d . . . . .
H37A H 0.0121 0.7049 0.9168 0.018 Uiso 1 1 calc R U . . .
H37B H 0.1176 0.5913 0.9361 0.018 Uiso 1 1 calc R U . . .
C50 C 0.3224(2) 1.01333(18) 0.69780(10) 0.0180(4) Uani 1 1 d . . . . .
H50A H 0.2375 1.0395 0.7251 0.022 Uiso 1 1 calc R U . . .
H50B H 0.3335 1.0758 0.6650 0.022 Uiso 1 1 calc R U . . .
C24 C 0.4644(2) 0.75407(17) 0.48878(8) 0.0108(4) Uani 1 1 d . . . . .
H24 H 0.5036 0.8064 0.4591 0.013 Uiso 1 1 calc R U . . .
C40 C 0.3992(2) 0.72113(19) 0.92364(9) 0.0140(4) Uani 1 1 d . . . . .
H40A H 0.4970 0.6923 0.9308 0.017 Uiso 1 1 calc R U . . .
H40B H 0.3918 0.8056 0.9105 0.017 Uiso 1 1 calc R U . . .
C51 C 0.4466(2) 0.99808(18) 0.73770(9) 0.0168(4) Uani 1 1 d . . . . .
H51A H 0.4481 1.0719 0.7603 0.020 Uiso 1 1 calc R U . . .
H51B H 0.5328 0.9832 0.7097 0.020 Uiso 1 1 calc R U . . .
C34 C 0.7037(2) 0.81313(19) 0.59441(9) 0.0182(4) Uani 1 1 d . . . . .
H34A H 0.6891 0.7675 0.6337 0.027 Uiso 1 1 calc R U . . .
H34B H 0.6330 0.8830 0.5935 0.027 Uiso 1 1 calc R U . . .
H34C H 0.7956 0.8380 0.5921 0.027 Uiso 1 1 calc R U . . .
C42 C 0.6715(2) 0.50919(18) 0.85758(9) 0.0132(4) Uani 1 1 d . . . . .
H42A H 0.6008 0.5042 0.8933 0.016 Uiso 1 1 calc R U . . .
H42B H 0.6678 0.4434 0.8291 0.016 Uiso 1 1 calc R U . . .
C33 C 0.8015(2) 0.62477(19) 0.53906(10) 0.0162(4) Uani 1 1 d . . . . .
H33A H 0.8939 0.6477 0.5394 0.024 Uiso 1 1 calc R U . . .
H33B H 0.7974 0.5785 0.5016 0.024 Uiso 1 1 calc R U . . .
H33C H 0.7822 0.5770 0.5771 0.024 Uiso 1 1 calc R U . . .
C38 C 0.1557(2) 0.74480(19) 0.97614(9) 0.0156(4) Uani 1 1 d . . . . .
H38A H 0.1389 0.8304 0.9656 0.019 Uiso 1 1 calc R U . . .
H38B H 0.1005 0.7304 1.0161 0.019 Uiso 1 1 calc R U . . .
C13 C -0.1135(2) 0.08078(18) 0.81233(9) 0.0133(4) Uani 1 1 d . . . . .
C17 C 0.2838(2) 0.18898(18) 0.92908(9) 0.0122(4) Uani 1 1 d . . . . .
C14 C -0.2433(2) 0.1682(2) 0.80080(10) 0.0191(5) Uani 1 1 d . . . . .
H14A H -0.3213 0.1249 0.7974 0.029 Uiso 1 1 calc R U . . .
H14B H -0.2273 0.2137 0.7615 0.029 Uiso 1 1 calc R U . . .
H14C H -0.2642 0.2222 0.8361 0.029 Uiso 1 1 calc R U . . .
C19 C 0.4375(2) 0.14958(19) 0.91122(9) 0.0160(4) Uani 1 1 d . . . . .
H19A H 0.4868 0.1351 0.9497 0.024 Uiso 1 1 calc R U . . .
H19B H 0.4754 0.2116 0.8852 0.024 Uiso 1 1 calc R U . . .
H19C H 0.4488 0.0768 0.8873 0.024 Uiso 1 1 calc R U . . .
C25 C 0.3302(2) 0.73242(17) 0.48146(8) 0.0103(4) Uani 1 1 d . . . . .
C15 C -0.0843(2) -0.00725(19) 0.75835(10) 0.0181(4) Uani 1 1 d . . . . .
H15A H -0.0048 -0.0663 0.7671 0.027 Uiso 1 1 calc R U . . .
H15B H -0.0639 0.0351 0.7185 0.027 Uiso 1 1 calc R U . . .
H15C H -0.1655 -0.0467 0.7550 0.027 Uiso 1 1 calc R U . . .
C30 C 0.1575(2) 0.71397(19) 0.40157(10) 0.0198(5) Uani 1 1 d . . . . .
H30A H 0.0968 0.6801 0.4341 0.030 Uiso 1 1 calc R U . . .
H30B H 0.2216 0.6503 0.3811 0.030 Uiso 1 1 calc R U . . .
H30C H 0.1014 0.7579 0.3700 0.030 Uiso 1 1 calc R U . . .
C49 C 0.3056(2) 0.89975(18) 0.66586(9) 0.0152(4) Uani 1 1 d . . . . .
H49A H 0.3838 0.8796 0.6338 0.018 Uiso 1 1 calc R U . . .
H49B H 0.2191 0.9121 0.6440 0.018 Uiso 1 1 calc R U . . .
C18 C 0.2612(2) 0.30301(19) 0.96700(9) 0.0176(4) Uani 1 1 d . . . . .
H18A H 0.1619 0.3280 0.9762 0.026 Uiso 1 1 calc R U . . .
H18B H 0.3015 0.3653 0.9422 0.026 Uiso 1 1 calc R U . . .
H18C H 0.3059 0.2883 1.0067 0.026 Uiso 1 1 calc R U . . .
C29 C 0.3248(2) 0.8557(2) 0.37931(10) 0.0190(5) Uani 1 1 d . . . . .
H29A H 0.2626 0.8995 0.3500 0.029 Uiso 1 1 calc R U . . .
H29B H 0.3882 0.7945 0.3565 0.029 Uiso 1 1 calc R U . . .
H29C H 0.3781 0.9101 0.3977 0.029 Uiso 1 1 calc R U . . .
C27 C 0.2396(2) 0.79764(18) 0.43211(9) 0.0127(4) Uani 1 1 d . . . . .
C32 C 0.7353(2) 0.8074(2) 0.47794(9) 0.0173(4) Uani 1 1 d . . . . .
H32A H 0.8308 0.8224 0.4794 0.026 Uiso 1 1 calc R U . . .
H32B H 0.6737 0.8828 0.4762 0.026 Uiso 1 1 calc R U . . .
H32C H 0.7279 0.7624 0.4403 0.026 Uiso 1 1 calc R U . . .
C28 C 0.1381(2) 0.89407(19) 0.46612(10) 0.0192(5) Uani 1 1 d . . . . .
H28A H 0.0774 0.9365 0.4358 0.029 Uiso 1 1 calc R U . . .
H28B H 0.1898 0.9495 0.4846 0.029 Uiso 1 1 calc R U . . .
H28C H 0.0822 0.8577 0.4997 0.029 Uiso 1 1 calc R U . . .
C20 C 0.2363(2) 0.0917(2) 0.97421(9) 0.0188(5) Uani 1 1 d . . . . .
H20A H 0.2929 0.0817 1.0105 0.028 Uiso 1 1 calc R U . . .
H20B H 0.2467 0.0172 0.9519 0.028 Uiso 1 1 calc R U . . .
H20C H 0.1390 0.1144 0.9890 0.028 Uiso 1 1 calc R U . . .
C16 C -0.1420(2) 0.0112(2) 0.87373(10) 0.0233(5) Uani 1 1 d . . . . .
H16A H -0.2223 -0.0294 0.8702 0.035 Uiso 1 1 calc R U . . .
H16B H -0.1609 0.0656 0.9089 0.035 Uiso 1 1 calc R U . . .
H16C H -0.0611 -0.0471 0.8814 0.035 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
Pt1 P1 2.2685(5) . ?
Pt1 S2 2.3605(5) . ?
Pt1 C2 2.3611(18) . ?
Pt1 S1 2.3826(4) . ?
Pt1 C1 2.3865(18) . ?
S1 C22 1.7914(19) . ?
P1 C41 1.8411(19) . ?
P1 C47 1.8423(19) . ?
P1 C35 1.8571(19) . ?
S2 C12 1.7923(19) . ?
C5 C6 1.371(3) . ?
C5 C4 1.413(3) . ?
C5 H5 0.9500 . ?
C2 C1 1.386(3) . ?
C2 C3 1.427(3) . ?
C2 H2 0.9500 . ?
C1 C6 1.423(3) . ?
C1 H1 0.9500 . ?
C6 C7 1.476(2) . ?
C12 C7 1.411(3) . ?
C12 C11 1.423(2) . ?
C22 C21 1.413(3) . ?
C22 C23 1.425(2) . ?
C3 C4 1.376(3) . ?
C3 C21 1.473(2) . ?
C7 C8 1.382(3) . ?
C4 H4 0.9500 . ?
C21 C26 1.393(3) . ?
C23 C24 1.401(3) . ?
C23 C31 1.551(3) . ?
C45 C46 1.524(3) . ?
C45 C44 1.527(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C8 C9 1.391(3) . ?
C8 H8 0.9500 . ?
C44 C43 1.519(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C47 C52 1.530(3) . ?
C47 C48 1.543(3) . ?
C47 H47 1.0000 . ?
C41 C46 1.535(3) . ?
C41 C42 1.542(3) . ?
C41 H41 1.0000 . ?
C10 C9 1.393(3) . ?
C10 C11 1.401(3) . ?
C10 H10 0.9500 . ?
C26 C25 1.383(3) . ?
C26 H26 0.9500 . ?
C48 C49 1.529(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C9 C13 1.531(3) . ?
C11 C17 1.550(3) . ?
C31 C33 1.534(3) . ?
C31 C34 1.541(3) . ?
C31 C32 1.541(3) . ?
C35 C36 1.534(3) . ?
C35 C40 1.541(3) . ?
C35 H35 1.0000 . ?
C36 C37 1.532(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C52 C51 1.535(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C39 C38 1.519(3) . ?
C39 C40 1.533(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C43 C42 1.524(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C37 C38 1.523(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C50 C49 1.525(3) . ?
C50 C51 1.525(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C24 C25 1.396(3) . ?
C24 H24 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C13 C16 1.530(3) . ?
C13 C14 1.531(3) . ?
C13 C15 1.537(3) . ?
C17 C19 1.530(3) . ?
C17 C18 1.539(3) . ?
C17 C20 1.540(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C25 C27 1.532(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C30 C27 1.531(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C29 C27 1.532(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27 C28 1.534(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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 Pt1 S2 90.114(17) . . ?
P1 Pt1 C2 154.90(5) . . ?
S2 Pt1 C2 112.39(5) . . ?
P1 Pt1 S1 87.475(17) . . ?
S2 Pt1 S1 163.000(18) . . ?
C2 Pt1 S1 74.16(5) . . ?
P1 Pt1 C1 164.12(5) . . ?
S2 Pt1 C1 78.45(4) . . ?
C2 Pt1 C1 33.94(6) . . ?
S1 Pt1 C1 106.65(4) . . ?
C22 S1 Pt1 115.01(6) . . ?
C41 P1 C47 106.58(9) . . ?
C41 P1 C35 102.85(8) . . ?
C47 P1 C35 110.05(9) . . ?
C41 P1 Pt1 113.86(7) . . ?
C47 P1 Pt1 108.78(6) . . ?
C35 P1 Pt1 114.35(6) . . ?
C12 S2 Pt1 121.09(6) . . ?
C6 C5 C4 120.58(18) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C1 C2 C3 120.21(18) . . ?
C1 C2 Pt1 74.03(10) . . ?
C3 C2 Pt1 99.11(12) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
Pt1 C2 H2 96.7 . . ?
C2 C1 C6 120.34(17) . . ?
C2 C1 Pt1 72.02(10) . . ?
C6 C1 Pt1 104.10(12) . . ?
C2 C1 H1 119.8 . . ?
C6 C1 H1 119.8 . . ?
Pt1 C1 H1 93.7 . . ?
C5 C6 C1 118.64(17) . . ?
C5 C6 C7 124.58(18) . . ?
C1 C6 C7 116.73(17) . . ?
C7 C12 C11 117.85(17) . . ?
C7 C12 S2 121.06(14) . . ?
C11 C12 S2 120.83(14) . . ?
C21 C22 C23 118.28(16) . . ?
C21 C22 S1 121.18(13) . . ?
C23 C22 S1 120.44(14) . . ?
C4 C3 C2 118.04(17) . . ?
C4 C3 C21 123.83(17) . . ?
C2 C3 C21 118.10(17) . . ?
C8 C7 C12 121.85(16) . . ?
C8 C7 C6 119.96(17) . . ?
C12 C7 C6 118.20(16) . . ?
C3 C4 C5 121.20(18) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C26 C21 C22 120.92(17) . . ?
C26 C21 C3 118.47(17) . . ?
C22 C21 C3 120.61(16) . . ?
C24 C23 C22 117.50(17) . . ?
C24 C23 C31 117.78(16) . . ?
C22 C23 C31 124.72(16) . . ?
C46 C45 C44 110.64(16) . . ?
C46 C45 H45A 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C7 C8 C9 121.59(17) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C43 C44 C45 111.24(17) . . ?
C43 C44 H44A 109.4 . . ?
C45 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C45 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C52 C47 C48 110.52(16) . . ?
C52 C47 P1 117.24(13) . . ?
C48 C47 P1 113.80(13) . . ?
C52 C47 H47 104.6 . . ?
C48 C47 H47 104.6 . . ?
P1 C47 H47 104.6 . . ?
C46 C41 C42 110.77(16) . . ?
C46 C41 P1 115.03(13) . . ?
C42 C41 P1 109.32(13) . . ?
C46 C41 H41 107.1 . . ?
C42 C41 H41 107.1 . . ?
P1 C41 H41 107.1 . . ?
C9 C10 C11 124.68(17) . . ?
C9 C10 H10 117.7 . . ?
C11 C10 H10 117.7 . . ?
C25 C26 C21 121.92(18) . . ?
C25 C26 H26 119.0 . . ?
C21 C26 H26 119.0 . . ?
C49 C48 C47 109.46(16) . . ?
C49 C48 H48A 109.8 . . ?
C47 C48 H48A 109.8 . . ?
C49 C48 H48B 109.8 . . ?
C47 C48 H48B 109.8 . . ?
H48A C48 H48B 108.2 . . ?
C8 C9 C10 116.26(17) . . ?
C8 C9 C13 119.88(17) . . ?
C10 C9 C13 123.86(16) . . ?
C10 C11 C12 117.57(17) . . ?
C10 C11 C17 118.34(16) . . ?
C12 C11 C17 124.08(16) . . ?
C33 C31 C34 110.16(17) . . ?
C33 C31 C32 105.76(16) . . ?
C34 C31 C32 106.58(16) . . ?
C33 C31 C23 111.26(16) . . ?
C34 C31 C23 110.63(16) . . ?
C32 C31 C23 112.24(15) . . ?
C36 C35 C40 110.22(16) . . ?
C36 C35 P1 112.34(12) . . ?
C40 C35 P1 116.59(13) . . ?
C36 C35 H35 105.6 . . ?
C40 C35 H35 105.6 . . ?
P1 C35 H35 105.6 . . ?
C37 C36 C35 110.60(15) . . ?
C37 C36 H36A 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C47 C52 C51 109.02(15) . . ?
C47 C52 H52A 109.9 . . ?
C51 C52 H52A 109.9 . . ?
C47 C52 H52B 109.9 . . ?
C51 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
C45 C46 C41 110.25(15) . . ?
C45 C46 H46A 109.6 . . ?
C41 C46 H46A 109.6 . . ?
C45 C46 H46B 109.6 . . ?
C41 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
C38 C39 C40 112.15(16) . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
C40 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C44 C43 C42 111.22(16) . . ?
C44 C43 H43A 109.4 . . ?
C42 C43 H43A 109.4 . . ?
C44 C43 H43B 109.4 . . ?
C42 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C38 C37 C36 111.12(16) . . ?
C38 C37 H37A 109.4 . . ?
C36 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C49 C50 C51 112.55(17) . . ?
C49 C50 H50A 109.1 . . ?
C51 C50 H50A 109.1 . . ?
C49 C50 H50B 109.1 . . ?
C51 C50 H50B 109.1 . . ?
H50A C50 H50B 107.8 . . ?
C25 C24 C23 124.43(17) . . ?
C25 C24 H24 117.8 . . ?
C23 C24 H24 117.8 . . ?
C39 C40 C35 109.83(16) . . ?
C39 C40 H40A 109.7 . . ?
C35 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
C35 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C50 C51 C52 111.32(17) . . ?
C50 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C43 C42 C41 111.36(16) . . ?
C43 C42 H42A 109.4 . . ?
C41 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C38 C37 110.69(17) . . ?
C39 C38 H38A 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C16 C13 C14 108.13(17) . . ?
C16 C13 C9 112.53(16) . . ?
C14 C13 C9 109.19(16) . . ?
C16 C13 C15 107.95(17) . . ?
C14 C13 C15 109.47(17) . . ?
C9 C13 C15 109.53(16) . . ?
C19 C17 C18 111.23(17) . . ?
C19 C17 C20 105.88(16) . . ?
C18 C17 C20 106.28(16) . . ?
C19 C17 C11 110.34(15) . . ?
C18 C17 C11 110.72(16) . . ?
C20 C17 C11 112.24(16) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C25 C24 116.51(17) . . ?
C26 C25 C27 120.38(17) . . ?
C24 C25 C27 123.06(16) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C50 C49 C48 111.11(16) . . ?
C50 C49 H49A 109.4 . . ?
C48 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
C48 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C27 C25 111.35(16) . . ?
C30 C27 C29 107.90(16) . . ?
C25 C27 C29 112.20(16) . . ?
C30 C27 C28 108.95(17) . . ?
C25 C27 C28 107.56(16) . . ?
C29 C27 C28 108.82(16) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_refine_diff_density_max         0.839
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.074

_shelxl_version_number           2014-3


_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1960798'
loop_
_audit_author_name
_audit_author_address
'Hartmut Schubert'
;Eberhard Karls Universitaet Tuebingen
Germany
;
_audit_update_record             
;
2019-10-22 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C89 H83 B F24 P Pt S2'
_chemical_formula_weight         1909.54

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'
F F 0.0171 0.0103 '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'
B B 0.0013 0.0007 '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'

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

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

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

_cell_length_a                   14.4458(3)
_cell_length_b                   18.4681(4)
_cell_length_c                   19.6025(4)
_cell_angle_alpha                107.0010(10)
_cell_angle_beta                 108.6950(10)
_cell_angle_gamma                100.0160(10)
_cell_volume                     4525.77(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9368
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      29.36

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             1926
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.705
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6772
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            151100
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.558
_diffrn_reflns_theta_max         29.574
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             25140
_reflns_number_gt                22514
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+4.6434P] 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         25140
_refine_ls_number_parameters     1121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0781
_refine_ls_wR_factor_gt          0.0718
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.005
_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
C1 C -0.14047(18) 0.42169(15) 0.38717(13) 0.0245(4) Uani 1 1 d . . . . .
C2 C -0.03367(16) 0.43337(14) 0.39007(12) 0.0200(4) Uani 1 1 d . . . . .
C3 C 0.16454(18) 0.57923(14) 0.37291(13) 0.0244(4) Uani 1 1 d . . . . .
C5 C 0.43421(16) 0.58639(12) 0.86139(12) 0.0174(4) Uani 1 1 d . . . . .
C7 C 0.11217(17) 0.50708(13) 0.38124(12) 0.0193(4) Uani 1 1 d . . . . .
C8 C 0.01783(17) 0.54476(14) 0.89964(13) 0.0222(4) Uani 1 1 d . . . . .
H8 H -0.006962 0.519081 0.928548 0.027 Uiso 1 1 calc R U . . .
C9 C 0.12001(16) 0.24944(13) 0.43147(12) 0.0195(4) Uani 1 1 d . . . . .
C10 C 0.34172(18) 0.17345(14) 0.72057(14) 0.0246(4) Uani 1 1 d . . . . .
H10 H 0.329415 0.117664 0.704348 0.030 Uiso 1 1 calc R U . . .
C11 C 0.37517(17) 0.46434(13) 0.74865(12) 0.0204(4) Uani 1 1 d . . . . .
H11 H 0.344516 0.437932 0.693814 0.024 Uiso 1 1 calc R U . . .
C12 C 0.43193(16) 0.66769(13) 0.89846(12) 0.0182(4) Uani 1 1 d . . . . .
C13 C 0.39242(16) 0.76446(13) 0.99187(12) 0.0187(4) Uani 1 1 d . . . . .
C14 C 0.12439(17) 0.25752(13) 0.29533(12) 0.0203(4) Uani 1 1 d . . . . .
C15 C 0.40770(18) 0.29490(14) 0.70829(13) 0.0231(4) Uani 1 1 d . . . . .
H15 H 0.440281 0.323446 0.684921 0.028 Uiso 1 1 calc R U . . .
C16 C 0.31181(17) 0.21069(14) 0.77981(13) 0.0221(4) Uani 1 1 d . . . . .
C17 C 0.06506(19) 0.34002(14) 0.93796(14) 0.0254(5) Uani 1 1 d . . . . .
H17 H 0.103276 0.360091 0.992450 0.030 Uiso 1 1 calc R U . . .
C18 C 0.11461(17) 0.28431(13) 0.50365(12) 0.0205(4) Uani 1 1 d . . . . .
H18 H 0.129331 0.340259 0.525372 0.025 Uiso 1 1 calc R U . . .
C19 C 0.32937(17) 0.29318(13) 0.80049(13) 0.0205(4) Uani 1 1 d . . . . .
C20 C -0.03751(18) 0.58778(15) 0.86429(14) 0.0256(5) Uani 1 1 d . . . . .
H20 H -0.099891 0.591703 0.869315 0.031 Uiso 1 1 calc R U . . .
C21 C 0.09816(18) 0.16689(14) 0.40311(13) 0.0232(4) Uani 1 1 d . . . . .
H21 H 0.102056 0.140791 0.355001 0.028 Uiso 1 1 calc R U . . .
C22 C 0.27483(18) 0.47978(16) 1.08096(13) 0.0253(5) Uani 1 1 d . . . . .
H22 H 0.292987 0.436861 1.053346 0.030 Uiso 1 1 calc R U . . .
C23 C 0.02628(18) 0.35336(15) 0.81373(14) 0.0258(5) Uani 1 1 d . . . . .
H23 H 0.038006 0.383044 0.783498 0.031 Uiso 1 1 calc R U . . .
C24 C 0.18529(18) 0.57858(14) 1.08098(14) 0.0250(5) Uani 1 1 d . . . . .
H24 H 0.142091 0.603033 1.053825 0.030 Uiso 1 1 calc R U . . .
C25 C 0.1491(2) 0.23467(15) 0.17374(14) 0.0261(5) Uani 1 1 d . . . . .
C26 C 0.18465(18) 0.27126(14) 0.25413(13) 0.0226(4) Uani 1 1 d . . . . .
H26 H 0.252017 0.306706 0.281998 0.027 Uiso 1 1 calc R U . . .
C27 C 0.45860(18) 0.72440(13) 0.86845(13) 0.0223(4) Uani 1 1 d . . . . .
H27 H 0.479461 0.710048 0.826319 0.027 Uiso 1 1 calc R U . . .
C28 C 0.28490(17) 0.33565(14) 0.43543(13) 0.0217(4) Uani 1 1 d . . . . .
C29 C 0.4107(2) 0.77892(16) 1.13060(13) 0.0286(5) Uani 1 1 d . . . . .
H29A H 0.484055 0.804402 1.148422 0.043 Uiso 1 1 calc R U . . .
H29B H 0.398264 0.721935 1.119135 0.043 Uiso 1 1 calc R U . . .
H29C H 0.386993 0.801931 1.171273 0.043 Uiso 1 1 calc R U . . .
C30 C 0.38850(18) 0.21295(14) 0.68371(13) 0.0236(4) Uani 1 1 d . . . . .
C31 C 0.15761(16) 0.44745(13) 0.38591(12) 0.0192(4) Uani 1 1 d . . . . .
H31 H 0.223326 0.453213 0.384099 0.023 Uiso 1 1 calc R U . . .
C32 C 0.10984(15) 0.53935(12) 0.89257(12) 0.0166(4) Uani 1 1 d . . . . .
C33 C 0.37977(17) 0.33518(13) 0.76643(12) 0.0196(4) Uani 1 1 d . . . . .
C34 C 0.3116(2) 0.50697(18) 1.16160(14) 0.0339(6) Uani 1 1 d . . . . .
H34 H 0.353840 0.482153 1.188996 0.041 Uiso 1 1 calc R U . . .
C35 C 0.49535(19) 0.50029(18) 0.61523(14) 0.0318(6) Uani 1 1 d . . . . .
C37 C 0.35177(17) 0.79231(13) 1.05639(13) 0.0215(4) Uani 1 1 d . . . . .
C38 C 0.14471(16) 0.57574(13) 0.84846(12) 0.0187(4) Uani 1 1 d . . . . .
H38 H 0.206157 0.570928 0.842139 0.022 Uiso 1 1 calc R U . . .
C39 C 0.44167(18) 0.42769(16) 0.54299(13) 0.0267(5) Uani 1 1 d . . . . .
C40 C 0.15084(19) 0.15535(15) 0.79771(16) 0.0309(5) Uani 1 1 d . . . . .
H40A H 0.115119 0.138334 0.741362 0.046 Uiso 1 1 calc R U . . .
H40B H 0.145000 0.207556 0.823248 0.046 Uiso 1 1 calc R U . . .
H40C H 0.120045 0.116970 0.815657 0.046 Uiso 1 1 calc R U . . .
C41 C 0.21140(16) 0.51542(14) 1.04052(12) 0.0199(4) Uani 1 1 d . . . . .
C42 C 0.2862(2) 0.57020(19) 1.20166(14) 0.0377(7) Uani 1 1 d . . . . .
H42 H 0.312226 0.589379 1.256740 0.045 Uiso 1 1 calc R U . . .
C43 C 0.23689(18) 0.74996(14) 1.02507(14) 0.0247(4) Uani 1 1 d . . . . .
H43A H 0.211781 0.766876 1.066243 0.037 Uiso 1 1 calc R U . . .
H43B H 0.225498 0.692521 1.007691 0.037 Uiso 1 1 calc R U . . .
H43C H 0.200072 0.763449 0.981271 0.037 Uiso 1 1 calc R U . . .
C44 C 0.42233(18) 0.81878(13) 0.96043(13) 0.0232(4) Uani 1 1 d . . . . .
H44 H 0.420324 0.871414 0.982137 0.028 Uiso 1 1 calc R U . . .
C45 C 0.2233(2) 0.60573(17) 1.16207(15) 0.0346(6) Uani 1 1 d . . . . .
H45 H 0.205771 0.648809 1.190084 0.042 Uiso 1 1 calc R U . . .
C46 C 0.01234(17) 0.37363(13) 0.39490(12) 0.0201(4) Uani 1 1 d . . . . .
H46 H -0.023194 0.328066 0.399445 0.024 Uiso 1 1 calc R U . . .
C47 C 0.26448(19) 0.16035(14) 0.81793(15) 0.0264(5) Uani 1 1 d . . . . .
C48 C 0.39915(16) 0.68650(12) 0.96037(12) 0.0174(4) Uani 1 1 d . . . . .
C49 C 0.08829(17) 0.23918(14) 0.54430(13) 0.0222(4) Uani 1 1 d . . . . .
C50 C 0.33618(17) 0.40540(14) 0.50194(12) 0.0221(4) Uani 1 1 d . . . . .
H50 H 0.297998 0.438152 0.519331 0.027 Uiso 1 1 calc R U . . .
C51 C 0.3635(2) 0.88147(14) 1.08244(15) 0.0310(5) Uani 1 1 d . . . . .
H51A H 0.324939 0.893403 1.038047 0.046 Uiso 1 1 calc R U . . .
H51B H 0.435982 0.911176 1.102842 0.046 Uiso 1 1 calc R U . . .
H51C H 0.337108 0.896761 1.123079 0.046 Uiso 1 1 calc R U . . .
C52 C 0.08915(19) 0.61900(14) 0.81386(12) 0.0235(4) Uani 1 1 d . . . . .
H52 H 0.113521 0.644584 0.784718 0.028 Uiso 1 1 calc R U . . .
C53 C 0.02451(18) 0.20615(14) 0.25009(13) 0.0245(4) Uani 1 1 d . . . . .
H53 H -0.019893 0.196098 0.275193 0.029 Uiso 1 1 calc R U . . .
C54 C 0.40555(16) 0.42236(13) 0.79519(12) 0.0181(4) Uani 1 1 d . . . . .
C55 C 0.10963(16) 0.37887(13) 0.39323(12) 0.0190(4) Uani 1 1 d . . . . .
C56 C -0.00144(19) 0.62506(14) 0.82160(13) 0.0249(5) Uani 1 1 d . . . . .
H56 H -0.039019 0.654681 0.797755 0.030 Uiso 1 1 calc R U . . .
C58 C -0.0115(2) 0.16950(15) 0.16958(14) 0.0278(5) Uani 1 1 d . . . . .
C59 C 0.45509(19) 0.80098(14) 0.89906(14) 0.0238(4) Uani 1 1 d . . . . .
C61 C 0.2161(2) 0.25155(18) 0.13201(16) 0.0346(6) Uani 1 1 d . . . . .
C62 C -0.0466(2) 0.27972(16) 0.77812(16) 0.0327(5) Uani 1 1 d . . . . .
H62 H -0.084463 0.259015 0.723561 0.039 Uiso 1 1 calc R U . . .
C63 C 0.34550(19) 0.28938(16) 0.41366(14) 0.0266(5) Uani 1 1 d . . . . .
H63 H 0.313536 0.240633 0.370302 0.032 Uiso 1 1 calc R U . . .
C64 C 0.0800(2) 0.27964(15) 0.61927(14) 0.0275(5) Uani 1 1 d . . . . .
C65 C 0.3237(2) 0.19437(18) 0.90710(16) 0.0353(6) Uani 1 1 d . . . . .
H65A H 0.320086 0.248315 0.928720 0.053 Uiso 1 1 calc R U . . .
H65B H 0.395406 0.195478 0.919487 0.053 Uiso 1 1 calc R U . . .
H65C H 0.293172 0.160864 0.929560 0.053 Uiso 1 1 calc R U . . .
C66 C -0.0090(2) 0.26624(16) 0.90145(17) 0.0336(6) Uani 1 1 d . . . . .
H66 H -0.021481 0.236425 0.931382 0.040 Uiso 1 1 calc R U . . .
C67 C 0.47648(16) 0.54550(13) 0.90889(12) 0.0174(4) Uani 1 1 d . . . . .
H67 H 0.515285 0.573767 0.962908 0.021 Uiso 1 1 calc R U . . .
C68 C 0.0505(2) 0.18289(16) 0.13050(14) 0.0297(5) Uani 1 1 d . . . . .
H68 H 0.026371 0.157452 0.075745 0.036 Uiso 1 1 calc R U . . .
C69 C 0.46162(16) 0.46505(13) 0.87719(12) 0.0185(4) Uani 1 1 d . . . . .
H69 H 0.488484 0.437872 0.909602 0.022 Uiso 1 1 calc R U . . .
C71 C 0.4202(2) 0.16988(15) 0.61895(14) 0.0306(5) Uani 1 1 d . . . . .
C72 C 0.50018(19) 0.38186(18) 0.51872(15) 0.0326(6) Uani 1 1 d . . . . .
H72 H 0.572266 0.397639 0.546175 0.039 Uiso 1 1 calc R U . . .
C74 C -0.0643(2) 0.23608(16) 0.82203(18) 0.0349(6) Uani 1 1 d . . . . .
H74 H -0.114345 0.185638 0.797548 0.042 Uiso 1 1 calc R U . . .
C76 C 0.2697(2) 0.07502(16) 0.7891(2) 0.0401(7) Uani 1 1 d . . . . .
H76A H 0.242573 0.045496 0.816221 0.060 Uiso 1 1 calc R U . . .
H76B H 0.340933 0.075699 0.799667 0.060 Uiso 1 1 calc R U . . .
H76C H 0.228811 0.049384 0.733167 0.060 Uiso 1 1 calc R U . . .
C77 C 0.07080(19) 0.12178(14) 0.44350(14) 0.0258(5) Uani 1 1 d . . . . .
C78 C 0.06561(19) 0.15743(15) 0.51458(14) 0.0260(5) Uani 1 1 d . . . . .
H78 H 0.047038 0.126648 0.542009 0.031 Uiso 1 1 calc R U . . .
C79 C 0.3589(3) 0.1800(2) 0.54428(16) 0.0461(8) Uani 1 1 d . . . . .
H79A H 0.285715 0.156574 0.529471 0.069 Uiso 1 1 calc R U . . .
H79B H 0.378977 0.153335 0.502588 0.069 Uiso 1 1 calc R U . . .
H79C H 0.372876 0.236537 0.553031 0.069 Uiso 1 1 calc R U . . .
C80 C 0.5346(2) 0.2067(2) 0.64143(17) 0.0429(7) Uani 1 1 d . . . . .
H80A H 0.547660 0.262538 0.647363 0.064 Uiso 1 1 calc R U . . .
H80B H 0.554999 0.178185 0.600703 0.064 Uiso 1 1 calc R U . . .
H80C H 0.574220 0.202918 0.690574 0.064 Uiso 1 1 calc R U . . .
C81 C 0.4512(2) 0.31283(18) 0.45375(15) 0.0324(6) Uani 1 1 d . . . . .
C82 C 0.0463(3) 0.03346(16) 0.41136(17) 0.0377(6) Uani 1 1 d . . . . .
C85 C 0.4906(2) 0.86614(15) 0.87109(16) 0.0310(5) Uani 1 1 d . . . . .
C86 C 0.4183(2) 0.91750(18) 0.86517(19) 0.0386(6) Uani 1 1 d . . . . .
H86A H 0.421422 0.945978 0.917003 0.058 Uiso 1 1 calc R U . . .
H86B H 0.348185 0.883713 0.831570 0.058 Uiso 1 1 calc R U . . .
H86C H 0.438776 0.955737 0.843144 0.058 Uiso 1 1 calc R U . . .
C87 C -0.1193(2) 0.1172(2) 0.12634(16) 0.0432(7) Uani 1 1 d . . . . .
C88 C 0.4006(4) 0.0817(2) 0.6037(2) 0.0593(10) Uani 1 1 d . . . . .
H88A H 0.440823 0.074576 0.650780 0.089 Uiso 1 1 calc R U . . .
H88B H 0.420611 0.056538 0.561430 0.089 Uiso 1 1 calc R U . . .
H88C H 0.327690 0.057132 0.589008 0.089 Uiso 1 1 calc R U . . .
C89 C 0.5136(2) 0.2622(2) 0.4272(2) 0.0472(8) Uani 1 1 d . . . . .
C90 C 0.4957(4) 0.83087(19) 0.7921(2) 0.0548(10) Uani 1 1 d . . . . .
H90A H 0.515456 0.873583 0.774754 0.082 Uiso 1 1 calc R U . . .
H90B H 0.428421 0.794775 0.754430 0.082 Uiso 1 1 calc R U . . .
H90C H 0.546352 0.801592 0.796372 0.082 Uiso 1 1 calc R U . . .
C91 C 0.5986(2) 0.91804(18) 0.9307(2) 0.0455(8) Uani 1 1 d . . . . .
H91A H 0.644577 0.884914 0.935666 0.068 Uiso 1 1 calc R U . . .
H91B H 0.595725 0.943332 0.981101 0.068 Uiso 1 1 calc R U . . .
H91C H 0.624087 0.958908 0.913096 0.068 Uiso 1 1 calc R U . . .
C93 C 0.7215(5) -0.0219(4) 0.7013(5) 0.124(3) Uani 1 1 d . . . . .
H93A H 0.704880 -0.080382 0.682798 0.149 Uiso 1 1 calc R U . . .
H93B H 0.765285 -0.003953 0.676010 0.149 Uiso 1 1 calc R U . . .
C95 C 0.9426(7) 0.0326(4) 0.9014(3) 0.132(3) Uani 1 1 d . . . . .
H95A H 0.943170 0.088235 0.918169 0.198 Uiso 1 1 calc R U . . .
H95B H 1.012416 0.029951 0.910036 0.198 Uiso 1 1 calc R U . . .
H95C H 0.916145 0.006955 0.931382 0.198 Uiso 1 1 calc R U . . .
C96 C 0.6248(7) -0.0031(5) 0.6713(7) 0.181(5) Uani 1 1 d . . . . .
H96A H 0.571276 -0.035871 0.679402 0.272 Uiso 1 1 calc R U . . .
H96B H 0.604447 -0.014062 0.615711 0.272 Uiso 1 1 calc R U . . .
H96C H 0.634445 0.053003 0.698919 0.272 Uiso 1 1 calc R U . . .
C97 C 0.08281(16) 0.38425(13) 0.89426(13) 0.0185(4) Uani 1 1 d . . . . .
C98 C 0.7831(5) 0.0087(3) 0.7835(4) 0.099(2) Uani 1 1 d . . . . .
H98A H 0.800591 0.067171 0.800991 0.118 Uiso 1 1 calc R U . . .
H98B H 0.737565 -0.007497 0.808323 0.118 Uiso 1 1 calc R U . . .
C99 C 0.8760(8) -0.0087(5) 0.8173(4) 0.150(4) Uani 1 1 d . . . . .
H99A H 0.918642 0.000681 0.788229 0.181 Uiso 1 1 calc R U . . .
H99B H 0.857684 -0.066235 0.806797 0.181 Uiso 1 1 calc R U . . .
C101 C 0.38942(17) 0.54628(13) 0.78210(12) 0.0202(4) Uani 1 1 d . . . . .
H101 H 0.367725 0.574387 0.749341 0.024 Uiso 1 1 calc R U . . .
F1 F 0.25259(12) 0.57577(10) 0.36486(11) 0.0377(4) Uani 1 1 d . . . . .
F2 F -0.21055(11) 0.37540(11) 0.31552(9) 0.0392(4) Uani 1 1 d . . . . .
F3 F -0.15743(12) 0.38618(11) 0.43400(10) 0.0383(4) Uani 1 1 d . . . . .
F4 F 0.10692(13) 0.59075(10) 0.31041(10) 0.0395(4) Uani 1 1 d . . . . .
F5 F 0.43720(13) 0.54665(11) 0.62793(9) 0.0431(4) Uani 1 1 d . . . . .
F6 F 0.52843(13) 0.48115(12) 0.67858(9) 0.0434(4) Uani 1 1 d . . . . .
F7 F -0.16446(13) 0.48943(10) 0.40591(12) 0.0466(4) Uani 1 1 d . . . . .
F8 F 0.18665(16) 0.64566(10) 0.43328(10) 0.0457(4) Uani 1 1 d . . . . .
F9 F 0.58026(13) 0.54506(11) 0.61637(9) 0.0447(4) Uani 1 1 d . . . . .
F10 F 0.08804(18) 0.23714(12) 0.66401(10) 0.0520(5) Uani 1 1 d . . . . .
F11 F 0.15155(16) 0.34932(11) 0.66271(10) 0.0537(5) Uani 1 1 d . . . . .
F12 F -0.00831(15) 0.29640(13) 0.60893(11) 0.0521(5) Uani 1 1 d . . . . .
F13 F 0.0547(2) 0.00489(11) 0.34433(14) 0.0719(8) Uani 1 1 d . . . . .
F14 F -0.04915(18) -0.00339(11) 0.39971(14) 0.0622(6) Uani 1 1 d . . . . .
C150 C 0.01566(17) 0.50107(13) 0.38359(12) 0.0209(4) Uani 1 1 d . . . . .
H150 H -0.015338 0.542046 0.380839 0.025 Uiso 1 1 calc R U . . .
F17 F 0.1043(2) 0.00683(12) 0.46032(15) 0.0784(8) Uani 1 1 d . . . . .
F18 F -0.14296(17) 0.08056(14) 0.05100(11) 0.0655(6) Uani 1 1 d . . . . .
F20 F -0.18665(15) 0.15904(16) 0.12911(14) 0.0689(7) Uani 1 1 d . . . . .
F23 F -0.1413(2) 0.06412(16) 0.15535(14) 0.0923(11) Uani 1 1 d . . . . .
F100 F 0.5685(3) 0.2419(3) 0.4833(2) 0.0860(14) Uani 0.834(5) 1 d . . P A 1
F101 F 0.5850(3) 0.3014(2) 0.4107(3) 0.0917(14) Uani 0.834(5) 1 d . . P A 1
F102 F 0.4604(2) 0.1970(3) 0.3657(2) 0.0947(17) Uani 0.834(5) 1 d . . P A 1
F103 F 0.3087(7) 0.3010(7) 0.1780(4) 0.076(3) Uani 0.60(2) 1 d . . P B 1
F104 F 0.2287(9) 0.1886(5) 0.0903(7) 0.078(3) Uani 0.60(2) 1 d . . P B 1
F105 F 0.1767(7) 0.2850(8) 0.0826(5) 0.068(3) Uani 0.60(2) 1 d . . P B 1
F200 F 0.4940(18) 0.1937(9) 0.4367(15) 0.080(6) Uani 0.166(5) 1 d . . P A 2
F201 F 0.6038(16) 0.2939(13) 0.4558(16) 0.0917(14) Uani 0.166(5) 1 d . . P A 2
F202 F 0.4900(13) 0.2500(14) 0.3567(12) 0.0947(17) Uani 0.166(5) 1 d . . P A 2
F203 F 0.2176(17) 0.3168(10) 0.1212(16) 0.093(6) Uani 0.40(2) 1 d . . P B 2
F204 F 0.3103(10) 0.2571(14) 0.1699(9) 0.075(5) Uani 0.40(2) 1 d . . P B 2
F205 F 0.1904(16) 0.1944(12) 0.0646(9) 0.114(7) Uani 0.40(2) 1 d . . P B 2
P1 P 0.17827(4) 0.48098(3) 0.93672(3) 0.01507(9) Uani 1 1 d . . . . .
Pt1 Pt 0.32328(2) 0.48301(2) 0.91708(2) 0.01469(3) Uani 1 1 d . . . . .
S1 S 0.27490(4) 0.34440(3) 0.86320(3) 0.02330(11) Uani 1 1 d . . . . .
S2 S 0.36477(4) 0.61491(3) 0.99944(3) 0.01681(9) Uani 1 1 d . . . . .
B1 B 0.16017(18) 0.30536(15) 0.38917(14) 0.0189(4) 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
C1 F3 1.332(3) . ?
C1 F7 1.336(3) . ?
C1 F2 1.347(3) . ?
C1 C2 1.500(3) . ?
C2 C150 1.389(3) . ?
C2 C46 1.394(3) . ?
C3 F8 1.334(3) . ?
C3 F1 1.341(3) . ?
C3 F4 1.342(3) . ?
C3 C7 1.493(3) . ?
C5 C101 1.378(3) . ?
C5 C67 1.420(3) . ?
C5 C12 1.476(3) . ?
C7 C31 1.387(3) . ?
C7 C150 1.396(3) . ?
C8 C20 1.392(3) . ?
C8 C32 1.397(3) . ?
C8 H8 0.9500 . ?
C9 C21 1.399(3) . ?
C9 C18 1.407(3) . ?
C9 B1 1.640(3) . ?
C10 C30 1.400(3) . ?
C10 C16 1.402(3) . ?
C10 H10 0.9500 . ?
C11 C54 1.379(3) . ?
C11 C101 1.410(3) . ?
C11 H11 0.9500 . ?
C12 C27 1.399(3) . ?
C12 C48 1.413(3) . ?
C13 C44 1.398(3) . ?
C13 C48 1.425(3) . ?
C13 C37 1.552(3) . ?
C14 C26 1.403(3) . ?
C14 C53 1.407(3) . ?
C14 B1 1.647(3) . ?
C15 C33 1.385(3) . ?
C15 C30 1.393(3) . ?
C15 H15 0.9500 . ?
C16 C19 1.410(3) . ?
C16 C47 1.550(3) . ?
C17 C97 1.394(3) . ?
C17 C66 1.394(4) . ?
C17 H17 0.9500 . ?
C18 C49 1.395(3) . ?
C18 H18 0.9500 . ?
C19 C33 1.413(3) . ?
C19 S1 1.796(2) . ?
C20 C56 1.392(3) . ?
C20 H20 0.9500 . ?
C21 C77 1.396(3) . ?
C21 H21 0.9500 . ?
C22 C34 1.392(3) . ?
C22 C41 1.397(3) . ?
C22 H22 0.9500 . ?
C23 C62 1.386(3) . ?
C23 C97 1.403(3) . ?
C23 H23 0.9500 . ?
C24 C41 1.391(3) . ?
C24 C45 1.399(3) . ?
C24 H24 0.9500 . ?
C25 C68 1.393(4) . ?
C25 C26 1.393(3) . ?
C25 C61 1.502(3) . ?
C26 H26 0.9500 . ?
C27 C59 1.382(3) . ?
C27 H27 0.9500 . ?
C28 C63 1.402(3) . ?
C28 C50 1.405(3) . ?
C28 B1 1.639(3) . ?
C29 C37 1.546(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C71 1.537(3) . ?
C31 C55 1.403(3) . ?
C31 H31 0.9500 . ?
C32 C38 1.398(3) . ?
C32 P1 1.805(2) . ?
C33 C54 1.475(3) . ?
C34 C42 1.382(4) . ?
C34 H34 0.9500 . ?
C35 F5 1.327(3) . ?
C35 F9 1.345(3) . ?
C35 F6 1.353(3) . ?
C35 C39 1.493(4) . ?
C37 C51 1.535(3) . ?
C37 C43 1.535(3) . ?
C38 C52 1.391(3) . ?
C38 H38 0.9500 . ?
C39 C72 1.388(4) . ?
C39 C50 1.393(3) . ?
C40 C47 1.539(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 P1 1.813(2) . ?
C42 C45 1.383(4) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C59 1.402(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C55 1.403(3) . ?
C46 H46 0.9500 . ?
C47 C76 1.535(4) . ?
C47 C65 1.547(4) . ?
C48 S2 1.786(2) . ?
C49 C78 1.385(3) . ?
C49 C64 1.495(3) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C56 1.384(3) . ?
C52 H52 0.9500 . ?
C53 C58 1.395(3) . ?
C53 H53 0.9500 . ?
C54 C69 1.437(3) . ?
C55 B1 1.644(3) . ?
C56 H56 0.9500 . ?
C58 C68 1.387(4) . ?
C58 C87 1.494(4) . ?
C59 C85 1.538(3) . ?
C61 F203 1.281(11) . ?
C61 F104 1.291(8) . ?
C61 F204 1.294(10) . ?
C61 F205 1.316(12) . ?
C61 F103 1.325(7) . ?
C61 F105 1.327(7) . ?
C62 C74 1.390(4) . ?
C62 H62 0.9500 . ?
C63 C81 1.392(3) . ?
C63 H63 0.9500 . ?
C64 F10 1.330(3) . ?
C64 F12 1.332(3) . ?
C64 F11 1.335(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C74 1.383(4) . ?
C66 H66 0.9500 . ?
C67 C69 1.380(3) . ?
C67 Pt1 2.388(2) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 Pt1 2.407(2) . ?
C69 H69 0.9500 . ?
C71 C88 1.525(4) . ?
C71 C79 1.532(4) . ?
C71 C80 1.534(4) . ?
C72 C81 1.381(4) . ?
C72 H72 0.9500 . ?
C74 H74 0.9500 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.389(3) . ?
C77 C82 1.496(4) . ?
C78 H78 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C89 1.506(4) . ?
C82 F13 1.318(3) . ?
C82 F17 1.330(4) . ?
C82 F14 1.341(4) . ?
C85 C90 1.525(4) . ?
C85 C86 1.529(4) . ?
C85 C91 1.540(4) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 F23 1.311(4) . ?
C87 F18 1.330(3) . ?
C87 F20 1.348(4) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 F201 1.20(2) . ?
C89 F202 1.25(2) . ?
C89 F102 1.315(5) . ?
C89 F100 1.328(4) . ?
C89 F200 1.329(17) . ?
C89 F101 1.335(5) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C93 C98 1.444(9) . ?
C93 C96 1.476(9) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C95 C99 1.489(9) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 P1 1.823(2) . ?
C98 C99 1.431(9) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C101 H101 0.9500 . ?
C150 H150 0.9500 . ?
P1 Pt1 2.2441(5) . ?
Pt1 S2 2.3392(5) . ?
Pt1 S1 2.3411(6) . ?

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
F3 C1 F7 107.0(2) . . ?
F3 C1 F2 105.7(2) . . ?
F7 C1 F2 106.0(2) . . ?
F3 C1 C2 112.93(19) . . ?
F7 C1 C2 113.1(2) . . ?
F2 C1 C2 111.57(19) . . ?
C150 C2 C46 121.0(2) . . ?
C150 C2 C1 119.8(2) . . ?
C46 C2 C1 119.1(2) . . ?
F8 C3 F1 106.7(2) . . ?
F8 C3 F4 105.6(2) . . ?
F1 C3 F4 105.84(19) . . ?
F8 C3 C7 112.88(19) . . ?
F1 C3 C7 112.9(2) . . ?
F4 C3 C7 112.29(19) . . ?
C101 C5 C67 118.5(2) . . ?
C101 C5 C12 122.14(19) . . ?
C67 C5 C12 119.17(19) . . ?
C31 C7 C150 120.9(2) . . ?
C31 C7 C3 121.1(2) . . ?
C150 C7 C3 118.0(2) . . ?
C20 C8 C32 120.0(2) . . ?
C20 C8 H8 120.0 . . ?
C32 C8 H8 120.0 . . ?
C21 C9 C18 116.1(2) . . ?
C21 C9 B1 123.55(19) . . ?
C18 C9 B1 120.16(19) . . ?
C30 C10 C16 124.4(2) . . ?
C30 C10 H10 117.8 . . ?
C16 C10 H10 117.8 . . ?
C54 C11 C101 120.3(2) . . ?
C54 C11 H11 119.9 . . ?
C101 C11 H11 119.9 . . ?
C27 C12 C48 121.1(2) . . ?
C27 C12 C5 118.26(19) . . ?
C48 C12 C5 120.59(18) . . ?
C44 C13 C48 116.98(19) . . ?
C44 C13 C37 118.12(19) . . ?
C48 C13 C37 124.87(19) . . ?
C26 C14 C53 115.8(2) . . ?
C26 C14 B1 123.5(2) . . ?
C53 C14 B1 120.36(19) . . ?
C33 C15 C30 120.7(2) . . ?
C33 C15 H15 119.7 . . ?
C30 C15 H15 119.7 . . ?
C10 C16 C19 115.7(2) . . ?
C10 C16 C47 119.2(2) . . ?
C19 C16 C47 125.2(2) . . ?
C97 C17 C66 119.8(2) . . ?
C97 C17 H17 120.1 . . ?
C66 C17 H17 120.1 . . ?
C49 C18 C9 122.0(2) . . ?
C49 C18 H18 119.0 . . ?
C9 C18 H18 119.0 . . ?
C16 C19 C33 121.3(2) . . ?
C16 C19 S1 119.56(17) . . ?
C33 C19 S1 118.84(17) . . ?
C56 C20 C8 120.0(2) . . ?
C56 C20 H20 120.0 . . ?
C8 C20 H20 120.0 . . ?
C77 C21 C9 121.9(2) . . ?
C77 C21 H21 119.1 . . ?
C9 C21 H21 119.1 . . ?
C34 C22 C41 120.2(2) . . ?
C34 C22 H22 119.9 . . ?
C41 C22 H22 119.9 . . ?
C62 C23 C97 120.3(2) . . ?
C62 C23 H23 119.9 . . ?
C97 C23 H23 119.9 . . ?
C41 C24 C45 119.3(2) . . ?
C41 C24 H24 120.3 . . ?
C45 C24 H24 120.3 . . ?
C68 C25 C26 120.8(2) . . ?
C68 C25 C61 118.8(2) . . ?
C26 C25 C61 120.4(2) . . ?
C25 C26 C14 122.2(2) . . ?
C25 C26 H26 118.9 . . ?
C14 C26 H26 118.9 . . ?
C59 C27 C12 121.1(2) . . ?
C59 C27 H27 119.4 . . ?
C12 C27 H27 119.4 . . ?
C63 C28 C50 116.3(2) . . ?
C63 C28 B1 121.0(2) . . ?
C50 C28 B1 122.5(2) . . ?
C37 C29 H29A 109.5 . . ?
C37 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C37 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C15 C30 C10 117.7(2) . . ?
C15 C30 C71 119.5(2) . . ?
C10 C30 C71 122.8(2) . . ?
C7 C31 C55 122.1(2) . . ?
C7 C31 H31 118.9 . . ?
C55 C31 H31 118.9 . . ?
C8 C32 C38 119.73(19) . . ?
C8 C32 P1 119.06(16) . . ?
C38 C32 P1 121.13(16) . . ?
C15 C33 C19 120.2(2) . . ?
C15 C33 C54 120.36(19) . . ?
C19 C33 C54 119.44(19) . . ?
C42 C34 C22 119.7(3) . . ?
C42 C34 H34 120.1 . . ?
C22 C34 H34 120.1 . . ?
F5 C35 F9 107.5(2) . . ?
F5 C35 F6 106.4(2) . . ?
F9 C35 F6 104.7(2) . . ?
F5 C35 C39 113.7(2) . . ?
F9 C35 C39 112.9(2) . . ?
F6 C35 C39 111.1(2) . . ?
C51 C37 C43 106.4(2) . . ?
C51 C37 C29 105.59(19) . . ?
C43 C37 C29 110.66(19) . . ?
C51 C37 C13 111.88(18) . . ?
C43 C37 C13 109.69(18) . . ?
C29 C37 C13 112.36(19) . . ?
C52 C38 C32 119.8(2) . . ?
C52 C38 H38 120.1 . . ?
C32 C38 H38 120.1 . . ?
C72 C39 C50 120.8(2) . . ?
C72 C39 C35 117.7(2) . . ?
C50 C39 C35 121.4(2) . . ?
C47 C40 H40A 109.5 . . ?
C47 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C47 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C24 C41 C22 119.9(2) . . ?
C24 C41 P1 123.79(18) . . ?
C22 C41 P1 116.03(17) . . ?
C34 C42 C45 120.4(2) . . ?
C34 C42 H42 119.8 . . ?
C45 C42 H42 119.8 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C13 C44 C59 124.5(2) . . ?
C13 C44 H44 117.7 . . ?
C59 C44 H44 117.7 . . ?
C42 C45 C24 120.4(3) . . ?
C42 C45 H45 119.8 . . ?
C24 C45 H45 119.8 . . ?
C2 C46 C55 121.9(2) . . ?
C2 C46 H46 119.1 . . ?
C55 C46 H46 119.1 . . ?
C76 C47 C40 106.9(2) . . ?
C76 C47 C65 106.2(2) . . ?
C40 C47 C65 110.0(2) . . ?
C76 C47 C16 111.4(2) . . ?
C40 C47 C16 110.99(19) . . ?
C65 C47 C16 111.2(2) . . ?
C12 C48 C13 119.06(19) . . ?
C12 C48 S2 121.73(16) . . ?
C13 C48 S2 119.20(15) . . ?
C78 C49 C18 121.0(2) . . ?
C78 C49 C64 119.7(2) . . ?
C18 C49 C64 119.3(2) . . ?
C39 C50 C28 121.6(2) . . ?
C39 C50 H50 119.2 . . ?
C28 C50 H50 119.2 . . ?
C37 C51 H51A 109.5 . . ?
C37 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C37 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C56 C52 C38 120.5(2) . . ?
C56 C52 H52 119.8 . . ?
C38 C52 H52 119.8 . . ?
C58 C53 C14 122.2(2) . . ?
C58 C53 H53 118.9 . . ?
C14 C53 H53 118.9 . . ?
C11 C54 C69 118.7(2) . . ?
C11 C54 C33 123.9(2) . . ?
C69 C54 C33 117.38(18) . . ?
C31 C55 C46 116.2(2) . . ?
C31 C55 B1 120.63(19) . . ?
C46 C55 B1 122.80(19) . . ?
C52 C56 C20 120.0(2) . . ?
C52 C56 H56 120.0 . . ?
C20 C56 H56 120.0 . . ?
C68 C58 C53 120.9(2) . . ?
C68 C58 C87 120.8(2) . . ?
C53 C58 C87 118.3(2) . . ?
C27 C59 C44 117.2(2) . . ?
C27 C59 C85 122.4(2) . . ?
C44 C59 C85 120.3(2) . . ?
F203 C61 F204 106.1(8) . . ?
F203 C61 F205 108.4(9) . . ?
F204 C61 F205 103.8(8) . . ?
F104 C61 F103 106.6(6) . . ?
F104 C61 F105 104.8(5) . . ?
F103 C61 F105 104.7(5) . . ?
F203 C61 C25 112.8(5) . . ?
F104 C61 C25 113.3(5) . . ?
F204 C61 C25 112.2(5) . . ?
F205 C61 C25 113.0(7) . . ?
F103 C61 C25 114.5(3) . . ?
F105 C61 C25 112.1(4) . . ?
C23 C62 C74 120.2(2) . . ?
C23 C62 H62 119.9 . . ?
C74 C62 H62 119.9 . . ?
C81 C63 C28 121.9(2) . . ?
C81 C63 H63 119.1 . . ?
C28 C63 H63 119.1 . . ?
F10 C64 F12 106.7(2) . . ?
F10 C64 F11 105.9(2) . . ?
F12 C64 F11 104.6(2) . . ?
F10 C64 C49 113.2(2) . . ?
F12 C64 C49 112.5(2) . . ?
F11 C64 C49 113.3(2) . . ?
C47 C65 H65A 109.5 . . ?
C47 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C47 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C74 C66 C17 120.6(2) . . ?
C74 C66 H66 119.7 . . ?
C17 C66 H66 119.7 . . ?
C69 C67 C5 120.51(19) . . ?
C69 C67 Pt1 74.05(12) . . ?
C5 C67 Pt1 98.14(13) . . ?
C69 C67 H67 119.7 . . ?
C5 C67 H67 119.7 . . ?
Pt1 C67 H67 97.7 . . ?
C58 C68 C25 118.1(2) . . ?
C58 C68 H68 120.9 . . ?
C25 C68 H68 120.9 . . ?
C67 C69 C54 120.03(19) . . ?
C67 C69 Pt1 72.51(12) . . ?
C54 C69 Pt1 100.29(13) . . ?
C67 C69 H69 120.0 . . ?
C54 C69 H69 120.0 . . ?
Pt1 C69 H69 97.0 . . ?
C88 C71 C79 108.9(3) . . ?
C88 C71 C80 108.4(3) . . ?
C79 C71 C80 108.9(3) . . ?
C88 C71 C30 112.3(2) . . ?
C79 C71 C30 108.6(2) . . ?
C80 C71 C30 109.7(2) . . ?
C81 C72 C39 118.5(2) . . ?
C81 C72 H72 120.8 . . ?
C39 C72 H72 120.8 . . ?
C66 C74 C62 119.9(2) . . ?
C66 C74 H74 120.1 . . ?
C62 C74 H74 120.1 . . ?
C47 C76 H76A 109.5 . . ?
C47 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C47 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C21 121.1(2) . . ?
C78 C77 C82 118.1(2) . . ?
C21 C77 C82 120.8(2) . . ?
C49 C78 C77 118.0(2) . . ?
C49 C78 H78 121.0 . . ?
C77 C78 H78 121.0 . . ?
C71 C79 H79A 109.5 . . ?
C71 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C71 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C71 C80 H80A 109.5 . . ?
C71 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C71 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C72 C81 C63 120.9(2) . . ?
C72 C81 C89 119.0(3) . . ?
C63 C81 C89 120.1(3) . . ?
F13 C82 F17 107.9(3) . . ?
F13 C82 F14 106.1(3) . . ?
F17 C82 F14 103.5(3) . . ?
F13 C82 C77 113.9(2) . . ?
F17 C82 C77 112.3(2) . . ?
F14 C82 C77 112.6(3) . . ?
C90 C85 C86 108.8(3) . . ?
C90 C85 C59 111.3(2) . . ?
C86 C85 C59 110.7(2) . . ?
C90 C85 C91 108.7(3) . . ?
C86 C85 C91 109.4(2) . . ?
C59 C85 C91 107.9(2) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
F23 C87 F18 108.8(3) . . ?
F23 C87 F20 105.5(3) . . ?
F18 C87 F20 104.5(3) . . ?
F23 C87 C58 112.7(2) . . ?
F18 C87 C58 113.2(3) . . ?
F20 C87 C58 111.5(3) . . ?
C71 C88 H88A 109.5 . . ?
C71 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C71 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
F201 C89 F202 103.7(14) . . ?
F102 C89 F100 107.8(4) . . ?
F201 C89 F200 109.9(14) . . ?
F202 C89 F200 109.9(14) . . ?
F102 C89 F101 106.6(4) . . ?
F100 C89 F101 102.8(3) . . ?
F201 C89 C81 114.8(10) . . ?
F202 C89 C81 106.5(8) . . ?
F102 C89 C81 114.8(3) . . ?
F100 C89 C81 111.7(3) . . ?
F200 C89 C81 111.7(7) . . ?
F101 C89 C81 112.3(3) . . ?
C85 C90 H90A 109.5 . . ?
C85 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C85 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C85 C91 H91A 109.5 . . ?
C85 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C85 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C98 C93 C96 120.7(7) . . ?
C98 C93 H93A 107.1 . . ?
C96 C93 H93A 107.1 . . ?
C98 C93 H93B 107.1 . . ?
C96 C93 H93B 107.1 . . ?
H93A C93 H93B 106.8 . . ?
C99 C95 H95A 109.5 . . ?
C99 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C99 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C17 C97 C23 119.3(2) . . ?
C17 C97 P1 122.97(17) . . ?
C23 C97 P1 117.71(16) . . ?
C99 C98 C93 124.1(5) . . ?
C99 C98 H98A 106.3 . . ?
C93 C98 H98A 106.3 . . ?
C99 C98 H98B 106.3 . . ?
C93 C98 H98B 106.3 . . ?
H98A C98 H98B 106.4 . . ?
C98 C99 C95 121.3(6) . . ?
C98 C99 H99A 107.0 . . ?
C95 C99 H99A 107.0 . . ?
C98 C99 H99B 107.0 . . ?
C95 C99 H99B 107.0 . . ?
H99A C99 H99B 106.7 . . ?
C5 C101 C11 121.3(2) . . ?
C5 C101 H101 119.4 . . ?
C11 C101 H101 119.4 . . ?
C2 C150 C7 118.0(2) . . ?
C2 C150 H150 121.0 . . ?
C7 C150 H150 121.0 . . ?
C32 P1 C41 112.12(10) . . ?
C32 P1 C97 102.76(10) . . ?
C41 P1 C97 106.59(10) . . ?
C32 P1 Pt1 111.64(7) . . ?
C41 P1 Pt1 107.89(7) . . ?
C97 P1 Pt1 115.77(7) . . ?
P1 Pt1 S2 79.911(19) . . ?
P1 Pt1 S1 91.42(2) . . ?
S2 Pt1 S1 164.294(19) . . ?
P1 Pt1 C67 154.05(5) . . ?
S2 Pt1 C67 76.80(5) . . ?
S1 Pt1 C67 113.81(5) . . ?
P1 Pt1 C69 170.32(6) . . ?
S2 Pt1 C69 109.23(6) . . ?
S1 Pt1 C69 80.39(5) . . ?
C67 Pt1 C69 33.44(7) . . ?
C19 S1 Pt1 121.30(8) . . ?
C48 S2 Pt1 114.69(7) . . ?
C28 B1 C9 104.28(16) . . ?
C28 B1 C55 112.82(18) . . ?
C9 B1 C55 111.84(18) . . ?
C28 B1 C14 112.17(18) . . ?
C9 B1 C14 112.66(18) . . ?
C55 B1 C14 103.35(16) . . ?

_refine_diff_density_max         2.219
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.095



####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1960800'
loop_
_audit_author_name
_audit_author_address
'Hartmut Schubert'
;Eberhard Karls Universitaet Tuebingen
Germany
;
_audit_update_record             
;
2019-10-22 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50.50 H53 B0.50 Cl2 F12 P0.50 Pt0.50 S'
_chemical_formula_weight         1109.32

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Pt Pt -1.7033 8.3905 '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'
H H 0.0000 0.0000 '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                   15.1784(6)
_cell_length_b                   16.5068(6)
_cell_length_c                   21.9412(8)
_cell_angle_alpha                84.293(2)
_cell_angle_beta                 72.914(2)
_cell_angle_gamma                71.728(2)
_cell_volume                     4989.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9377
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      29.74

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_F_000             2252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    1.662
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6149
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            152588
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.646
_diffrn_reflns_theta_max         29.815
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             28325
_reflns_number_gt                24181
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0744P)²+29.4637P] 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         28325
_refine_ls_number_parameters     1237
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1537
_refine_ls_wR_factor_gt          0.1466
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.047
_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
C1 C 0.7313(3) 0.1655(3) 0.83175(18) 0.0148(7) Uani 1 1 d . . . . .
H1 H 0.751776 0.104848 0.831805 0.018 Uiso 1 1 calc R U . . .
C2 C 0.7981(3) 0.2098(3) 0.80733(19) 0.0154(8) Uani 1 1 d . . . . .
H2 H 0.864653 0.179545 0.791388 0.019 Uiso 1 1 calc R U . . .
C02T C 0.7168(4) 0.2057(3) 0.1724(2) 0.0280(10) Uani 1 1 d . . . . .
H02T H 0.780945 0.168456 0.164173 0.034 Uiso 1 1 calc R U . . .
C3 C 0.7671(3) 0.3008(3) 0.8061(2) 0.0168(8) Uani 1 1 d . . . . .
C4 C 0.6723(3) 0.3433(3) 0.8357(2) 0.0199(8) Uani 1 1 d . . . . .
H4 H 0.652387 0.403639 0.839289 0.024 Uiso 1 1 calc R U . . .
C5 C 0.6051(3) 0.2985(3) 0.8604(2) 0.0199(8) Uani 1 1 d . . . . .
H5 H 0.539675 0.328924 0.880118 0.024 Uiso 1 1 calc R U . . .
C6 C 0.6322(3) 0.2106(3) 0.8567(2) 0.0167(8) Uani 1 1 d . . . . .
C7 C 0.5609(3) 0.1638(3) 0.86966(19) 0.0146(7) Uani 1 1 d . . . . .
C8 C 0.5671(3) 0.1101(3) 0.82183(19) 0.0143(7) Uani 1 1 d . . . . .
C9 C 0.4943(3) 0.0701(3) 0.8308(2) 0.0168(8) Uani 1 1 d . . . . .
C10 C 0.4226(3) 0.0816(3) 0.8883(2) 0.0193(8) Uani 1 1 d . . . . .
H10 H 0.375243 0.052768 0.894882 0.023 Uiso 1 1 calc R U . . .
C11 C 0.4163(3) 0.1332(3) 0.9371(2) 0.0178(8) Uani 1 1 d . . . . .
C12 C 0.4858(3) 0.1757(3) 0.9258(2) 0.0178(8) Uani 1 1 d . . . . .
H12 H 0.481797 0.213496 0.957124 0.021 Uiso 1 1 calc R U . . .
C13 C 0.3360(3) 0.1405(3) 0.9997(2) 0.0226(9) Uani 1 1 d . . . . .
C14 C 0.3594(4) 0.0548(3) 1.0360(2) 0.0257(10) Uani 1 1 d . . . . .
H14A H 0.364645 0.008370 1.009300 0.038 Uiso 1 1 calc R U . . .
H14B H 0.307689 0.056865 1.075566 0.038 Uiso 1 1 calc R U . . .
H14C H 0.420717 0.044862 1.046099 0.038 Uiso 1 1 calc R U . . .
C15 C 0.3291(4) 0.2127(3) 1.0413(2) 0.0324(12) Uani 1 1 d . . . . .
H15A H 0.389788 0.200892 1.052631 0.049 Uiso 1 1 calc R U . . .
H15B H 0.275804 0.216612 1.080173 0.049 Uiso 1 1 calc R U . . .
H15C H 0.317398 0.266788 1.017617 0.049 Uiso 1 1 calc R U . . .
C16 C 0.2383(4) 0.1568(4) 0.9865(3) 0.0339(12) Uani 1 1 d . . . . .
H16A H 0.224459 0.209317 0.961348 0.051 Uiso 1 1 calc R U . . .
H16B H 0.187586 0.162598 1.027041 0.051 Uiso 1 1 calc R U . . .
H16C H 0.240189 0.108717 0.962745 0.051 Uiso 1 1 calc R U . . .
C17 C 0.4877(3) 0.0201(3) 0.7799(2) 0.0186(8) Uani 1 1 d . . . . .
C18 C 0.5409(3) -0.0659(3) 0.7706(2) 0.0208(9) Uani 1 1 d . . . . .
C19 C 0.6087(4) -0.1100(3) 0.8099(2) 0.0255(10) Uani 1 1 d . . . . .
H19A H 0.647359 -0.166484 0.792233 0.038 Uiso 1 1 calc R U . . .
H19B H 0.571377 -0.116126 0.853976 0.038 Uiso 1 1 calc R U . . .
H19C H 0.651616 -0.075966 0.809220 0.038 Uiso 1 1 calc R U . . .
C20 C 0.4226(4) 0.0602(3) 0.7441(2) 0.0243(9) Uani 1 1 d . . . . .
C21 C 0.3612(4) 0.1520(4) 0.7553(3) 0.0329(11) Uani 1 1 d . . . . .
H21A H 0.306921 0.155562 0.793575 0.049 Uiso 1 1 calc R U . . .
H21B H 0.336491 0.173844 0.718446 0.049 Uiso 1 1 calc R U . . .
H21C H 0.400377 0.186283 0.761218 0.049 Uiso 1 1 calc R U . . .
C22 C 0.4132(4) 0.0129(4) 0.6983(2) 0.0287(11) Uani 1 1 d . . . . .
H22 H 0.369881 0.039760 0.673509 0.034 Uiso 1 1 calc R U . . .
C23 C 0.4657(4) -0.0726(4) 0.6881(2) 0.0293(11) Uani 1 1 d . . . . .
C24 C 0.5296(4) -0.1115(3) 0.7244(2) 0.0267(10) Uani 1 1 d . . . . .
H24 H 0.565924 -0.169897 0.717703 0.032 Uiso 1 1 calc R U . . .
C25 C 0.4560(5) -0.1238(5) 0.6381(3) 0.0444(16) Uani 1 1 d . . . . .
H25A H 0.497323 -0.182764 0.638748 0.067 Uiso 1 1 calc R U . . .
H25B H 0.475698 -0.098498 0.595907 0.067 Uiso 1 1 calc R U . . .
H25C H 0.388579 -0.123318 0.647347 0.067 Uiso 1 1 calc R U . . .
C26 C 0.8370(3) 0.3444(3) 0.7707(2) 0.0168(8) Uani 1 1 d . . . . .
C27 C 0.8943(3) 0.3151(3) 0.7092(2) 0.0161(8) Uani 1 1 d . . . . .
C28 C 0.9620(3) 0.3574(3) 0.6745(2) 0.0189(8) Uani 1 1 d . . . . .
C29 C 0.9697(3) 0.4257(3) 0.7021(2) 0.0220(9) Uani 1 1 d . . . . .
H29 H 1.016638 0.452610 0.679093 0.026 Uiso 1 1 calc R U . . .
C30 C 0.9117(3) 0.4571(3) 0.7626(2) 0.0204(9) Uani 1 1 d . . . . .
C31 C 0.8455(3) 0.4153(3) 0.7959(2) 0.0212(9) Uani 1 1 d . . . . .
H31 H 0.804909 0.435386 0.836889 0.025 Uiso 1 1 calc R U . . .
C32 C 0.9255(4) 0.5332(3) 0.7889(2) 0.0250(10) Uani 1 1 d . . . . .
C33 C 0.9110(5) 0.6088(3) 0.7425(3) 0.0375(13) Uani 1 1 d . . . . .
H33A H 0.844742 0.625441 0.738920 0.056 Uiso 1 1 calc R U . . .
H33B H 0.956582 0.592199 0.700461 0.056 Uiso 1 1 calc R U . . .
H33C H 0.922264 0.656997 0.758357 0.056 Uiso 1 1 calc R U . . .
C34 C 1.0285(4) 0.5078(4) 0.7958(3) 0.0339(12) Uani 1 1 d . . . . .
H34A H 1.039445 0.556880 0.810812 0.051 Uiso 1 1 calc R U . . .
H34B H 1.075168 0.489603 0.754393 0.051 Uiso 1 1 calc R U . . .
H34C H 1.036762 0.460787 0.826661 0.051 Uiso 1 1 calc R U . . .
C35 C 0.8542(4) 0.5606(3) 0.8543(3) 0.0319(11) Uani 1 1 d . . . . .
H35A H 0.787998 0.577813 0.850597 0.048 Uiso 1 1 calc R U . . .
H35B H 0.866218 0.608783 0.869668 0.048 Uiso 1 1 calc R U . . .
H35C H 0.862614 0.512785 0.884475 0.048 Uiso 1 1 calc R U . . .
C36 C 1.0229(3) 0.3366(3) 0.6071(2) 0.0195(8) Uani 1 1 d . . . . .
C37 C 1.1185(4) 0.2835(3) 0.5947(2) 0.0232(9) Uani 1 1 d . . . . .
C38 C 1.1763(4) 0.2744(3) 0.5321(3) 0.0284(10) Uani 1 1 d . . . . .
H38 H 1.240983 0.238085 0.523603 0.034 Uiso 1 1 calc R U . . .
C39 C 1.1427(4) 0.3166(3) 0.4816(3) 0.0302(11) Uani 1 1 d . . . . .
C40 C 1.0477(4) 0.3682(3) 0.4948(2) 0.0281(10) Uani 1 1 d . . . . .
H40 H 1.023462 0.396639 0.460634 0.034 Uiso 1 1 calc R U . . .
C41 C 0.9867(4) 0.3797(3) 0.5567(2) 0.0237(9) Uani 1 1 d . . . . .
C42 C 0.8857(4) 0.4383(4) 0.5691(3) 0.0336(12) Uani 1 1 d . . . . .
H42A H 0.840338 0.407846 0.593432 0.050 Uiso 1 1 calc R U . . .
H42B H 0.871543 0.458093 0.528420 0.050 Uiso 1 1 calc R U . . .
H42C H 0.879058 0.487509 0.593575 0.050 Uiso 1 1 calc R U . . .
C43 C 1.1598(4) 0.2396(4) 0.6481(3) 0.0319(11) Uani 1 1 d . . . . .
H43A H 1.173834 0.281177 0.669923 0.048 Uiso 1 1 calc R U . . .
H43B H 1.219486 0.194006 0.630724 0.048 Uiso 1 1 calc R U . . .
H43C H 1.112904 0.215286 0.678550 0.048 Uiso 1 1 calc R U . . .
C44 C 1.2091(5) 0.3084(4) 0.4144(3) 0.0435(15) Uani 1 1 d . . . . .
H44A H 1.230439 0.359465 0.403206 0.065 Uiso 1 1 calc R U . . .
H44B H 1.174429 0.302294 0.384677 0.065 Uiso 1 1 calc R U . . .
H44C H 1.265417 0.258006 0.411845 0.065 Uiso 1 1 calc R U . . .
C45 C 0.8319(3) 0.1950(3) 0.5501(2) 0.0154(7) Uani 1 1 d . . . . .
H45 H 0.845594 0.246340 0.560981 0.018 Uiso 1 1 calc R U . . .
C46 C 0.9267(3) 0.1214(3) 0.5449(2) 0.0174(8) Uani 1 1 d . . . . .
H46A H 0.936773 0.106466 0.587645 0.021 Uiso 1 1 calc R U . . .
H46B H 0.923113 0.070280 0.526846 0.021 Uiso 1 1 calc R U . . .
C47 C 1.0106(3) 0.1509(3) 0.5013(2) 0.0214(9) Uani 1 1 d . . . . .
H47A H 1.015037 0.200947 0.520349 0.026 Uiso 1 1 calc R U . . .
H47B H 1.072015 0.104616 0.497488 0.026 Uiso 1 1 calc R U . . .
C48 C 0.9955(4) 0.1747(4) 0.4354(2) 0.0294(11) Uani 1 1 d . . . . .
H48A H 0.998508 0.122916 0.414605 0.035 Uiso 1 1 calc R U . . .
H48B H 1.048196 0.196813 0.408850 0.035 Uiso 1 1 calc R U . . .
C49 C 0.8984(4) 0.2420(4) 0.4387(2) 0.0310(11) Uani 1 1 d . . . . .
H49A H 0.888826 0.251439 0.395475 0.037 Uiso 1 1 calc R U . . .
H49B H 0.899122 0.296607 0.453230 0.037 Uiso 1 1 calc R U . . .
C50 C 0.8136(3) 0.2150(3) 0.4844(2) 0.0252(10) Uani 1 1 d . . . . .
H50A H 0.752487 0.261620 0.487911 0.030 Uiso 1 1 calc R U . . .
H50B H 0.807762 0.163973 0.467624 0.030 Uiso 1 1 calc R U . . .
C51 C 0.6890(3) 0.0948(3) 0.6011(2) 0.0173(8) Uani 1 1 d . . . . .
H51 H 0.635267 0.091227 0.639667 0.021 Uiso 1 1 calc R U . . .
C52 C 0.6450(5) 0.1098(4) 0.5447(3) 0.0390(14) Uani 1 1 d . . . . .
H52A H 0.695187 0.112027 0.504342 0.047 Uiso 1 1 calc R U . . .
H52B H 0.593015 0.164877 0.549807 0.047 Uiso 1 1 calc R U . . .
C53 C 0.6039(6) 0.0364(5) 0.5428(3) 0.0456(17) Uani 1 1 d . . . . .
H53A H 0.548967 0.038992 0.581234 0.055 Uiso 1 1 calc R U . . .
H53B H 0.578969 0.043957 0.505012 0.055 Uiso 1 1 calc R U . . .
C54 C 0.6781(5) -0.0504(4) 0.5400(3) 0.051(2) Uani 1 1 d . . . . .
H54A H 0.729363 -0.055929 0.499046 0.062 Uiso 1 1 calc R U . . .
H54B H 0.646894 -0.095339 0.541647 0.062 Uiso 1 1 calc R U . . .
C55 C 0.7232(4) -0.0634(3) 0.5948(3) 0.0389(15) Uani 1 1 d . . . . .
H55A H 0.774553 -0.118793 0.589917 0.047 Uiso 1 1 calc R U . . .
H55B H 0.673361 -0.065053 0.635477 0.047 Uiso 1 1 calc R U . . .
C56 C 0.7662(4) 0.0082(3) 0.5972(3) 0.0298(11) Uani 1 1 d . . . . .
H56A H 0.791422 -0.000034 0.634934 0.036 Uiso 1 1 calc R U . . .
H56B H 0.820623 0.006350 0.558593 0.036 Uiso 1 1 calc R U . . .
C57 C 0.6295(3) 0.2812(3) 0.6190(2) 0.0180(8) Uani 1 1 d . . . . .
H57 H 0.616743 0.288052 0.576298 0.022 Uiso 1 1 calc R U . . .
C58 C 0.6564(3) 0.3596(3) 0.6293(2) 0.0230(9) Uani 1 1 d . . . . .
H58A H 0.712964 0.364283 0.594050 0.028 Uiso 1 1 calc R U . . .
H58B H 0.674942 0.352594 0.669630 0.028 Uiso 1 1 calc R U . . .
C59 C 0.5723(4) 0.4420(3) 0.6322(2) 0.0266(10) Uani 1 1 d . . . . .
H59A H 0.590448 0.490538 0.642520 0.032 Uiso 1 1 calc R U . . .
H59B H 0.559688 0.453346 0.589890 0.032 Uiso 1 1 calc R U . . .
C60 C 0.4807(4) 0.4351(3) 0.6823(2) 0.0298(11) Uani 1 1 d . . . . .
H60A H 0.491172 0.429479 0.725194 0.036 Uiso 1 1 calc R U . . .
H60B H 0.426994 0.487738 0.681552 0.036 Uiso 1 1 calc R U . . .
C61 C 0.4537(4) 0.3588(3) 0.6697(2) 0.0289(11) Uani 1 1 d . . . . .
H61A H 0.438488 0.366565 0.628262 0.035 Uiso 1 1 calc R U . . .
H61B H 0.395247 0.354641 0.703366 0.035 Uiso 1 1 calc R U . . .
C62 C 0.5361(3) 0.2760(3) 0.6687(2) 0.0227(9) Uani 1 1 d . . . . .
H62A H 0.517534 0.227587 0.658471 0.027 Uiso 1 1 calc R U . . .
H62B H 0.547285 0.265318 0.711368 0.027 Uiso 1 1 calc R U . . .
C63 C 0.0664(7) 0.2334(6) 0.8408(4) 0.064(2) Uani 1 1 d . . . . .
H63A H -0.000322 0.270444 0.855067 0.096 Uiso 1 1 calc R U . . .
H63B H 0.101945 0.258715 0.803146 0.096 Uiso 1 1 calc R U . . .
H63C H 0.097465 0.227182 0.875060 0.096 Uiso 1 1 calc R U . . .
C64 C 0.0664(6) 0.1497(6) 0.8247(4) 0.059(2) Uani 1 1 d . . . . .
H64 H 0.095948 0.127628 0.782774 0.071 Uiso 1 1 calc R U . . .
C65 C 0.0172(6) 0.0998(5) 0.8779(3) 0.0539(18) Uani 1 1 d . . . . .
H65A H 0.051716 0.088549 0.911201 0.065 Uiso 1 1 calc R U . . .
H65B H -0.049235 0.136536 0.897064 0.065 Uiso 1 1 calc R U . . .
C66 C 0.0109(8) 0.0174(6) 0.8612(5) 0.079(3) Uani 1 1 d . . . . .
H66A H 0.077135 -0.018620 0.840553 0.094 Uiso 1 1 calc R U . . .
H66B H -0.025755 0.028862 0.829031 0.094 Uiso 1 1 calc R U . . .
C67 C -0.0356(10) -0.0339(8) 0.9153(5) 0.094(4) Uani 1 1 d . . . . .
H67A H 0.008588 -0.059059 0.941627 0.142 Uiso 1 1 calc R U . . .
H67B H -0.049361 -0.079336 0.897709 0.142 Uiso 1 1 calc R U . . .
H67C H -0.095911 0.003761 0.941544 0.142 Uiso 1 1 calc R U . . .
C68 C 0.7185(3) 0.3488(3) 0.3066(2) 0.0157(8) Uani 1 1 d . . . . .
C69 C 0.6384(3) 0.3317(3) 0.3505(2) 0.0169(8) Uani 1 1 d . . . . .
H69 H 0.609345 0.294692 0.338639 0.020 Uiso 1 1 calc R U . . .
C70 C 0.6001(3) 0.3674(3) 0.4109(2) 0.0199(8) Uani 1 1 d . . . . .
C71 C 0.6415(4) 0.4199(3) 0.4308(2) 0.0237(9) Uani 1 1 d . . . . .
H71 H 0.615370 0.444017 0.472241 0.028 Uiso 1 1 calc R U . . .
C72 C 0.7222(4) 0.4361(3) 0.3886(2) 0.0229(9) Uani 1 1 d . . . . .
C73 C 0.7600(3) 0.4011(3) 0.3282(2) 0.0194(8) Uani 1 1 d . . . . .
H73 H 0.815801 0.412890 0.300495 0.023 Uiso 1 1 calc R U . . .
C74 C 0.7693(4) 0.4939(4) 0.4074(3) 0.0325(12) Uani 1 1 d . . . . .
C75 C 0.5129(4) 0.3459(3) 0.4538(2) 0.0255(10) Uani 1 1 d . . . . .
C76 C 0.8522(3) 0.2186(3) 0.2498(2) 0.0173(8) Uani 1 1 d . . . . .
C77 C 0.8263(3) 0.1502(3) 0.2854(2) 0.0233(9) Uani 1 1 d . . . . .
H77 H 0.760277 0.151848 0.298099 0.028 Uiso 1 1 calc R U . . .
C78 C 0.8936(4) 0.0800(3) 0.3029(2) 0.0254(10) Uani 1 1 d . . . . .
C79 C 0.9913(4) 0.0740(3) 0.2844(2) 0.0238(9) Uani 1 1 d . . . . .
H79 H 1.037758 0.025781 0.295607 0.029 Uiso 1 1 calc R U . . .
C80 C 1.0182(3) 0.1408(3) 0.2490(2) 0.0181(8) Uani 1 1 d . . . . .
C81 C 0.9505(3) 0.2121(3) 0.2328(2) 0.0161(8) Uani 1 1 d . . . . .
H81 H 0.971649 0.257530 0.209596 0.019 Uiso 1 1 calc R U . . .
C82 C 1.1232(3) 0.1334(3) 0.2281(2) 0.0230(9) Uani 1 1 d . . . . .
C83 C 0.8617(4) 0.0098(3) 0.3425(3) 0.0389(14) Uani 1 1 d . . . . .
C84 C 0.6892(3) 0.2766(3) 0.2113(2) 0.0179(8) Uani 1 1 d . . . . .
C85 C 0.6522(5) 0.1885(4) 0.1453(3) 0.0389(14) Uani 1 1 d . . . . .
C86 C 0.5582(5) 0.2402(4) 0.1563(3) 0.0419(15) Uani 1 1 d . . . . .
H86 H 0.514310 0.227391 0.138365 0.050 Uiso 1 1 calc R U . . .
C87 C 0.5292(4) 0.3109(4) 0.1941(3) 0.0342(12) Uani 1 1 d . . . . .
C88 C 0.5940(4) 0.3289(3) 0.2205(2) 0.0229(9) Uani 1 1 d . . . . .
H88 H 0.572612 0.378688 0.245620 0.028 Uiso 1 1 calc R U . . .
C89 C 0.4258(5) 0.3680(5) 0.2094(4) 0.056(2) Uani 1 1 d . . . . .
C90 C 0.6898(7) 0.1116(6) 0.1032(3) 0.063(3) Uani 1 1 d . . . . .
C91 C 0.8052(3) 0.3678(3) 0.1811(2) 0.0144(7) Uani 1 1 d . . . . .
C92 C 0.7596(3) 0.4561(3) 0.1834(2) 0.0174(8) Uani 1 1 d . . . . .
H92 H 0.709251 0.479685 0.220260 0.021 Uiso 1 1 calc R U . . .
C93 C 0.8781(3) 0.3373(3) 0.1248(2) 0.0157(8) Uani 1 1 d . . . . .
H93 H 0.910002 0.277753 0.120494 0.019 Uiso 1 1 calc R U . . .
C94 C 0.7859(3) 0.5104(3) 0.1331(2) 0.0202(8) Uani 1 1 d . . . . .
C95 C 0.7346(4) 0.6045(3) 0.1383(3) 0.0336(12) Uani 1 1 d . . . . .
C96 C 0.8594(3) 0.4791(3) 0.0788(2) 0.0216(9) Uani 1 1 d . . . . .
H96 H 0.878236 0.516197 0.044996 0.026 Uiso 1 1 calc R U . . .
C97 C 0.9049(3) 0.3919(3) 0.0752(2) 0.0179(8) Uani 1 1 d . . . . .
C98 C 0.9877(4) 0.3562(3) 0.0183(2) 0.0244(9) Uani 1 1 d . . . . .
C99 C 0.6609(9) 0.4533(9) 0.0326(5) 0.101(4) Uani 1 1 d . . . . .
H99 H 0.718323 0.463409 0.040270 0.121 Uiso 1 1 calc R U . . .
C100 C 0.6864(7) 0.3547(6) 0.0267(4) 0.062(2) Uani 1 1 d . . . . .
H100 H 0.692952 0.328486 0.068825 0.074 Uiso 1 1 calc R U . . .
B1 B 0.7674(3) 0.3032(3) 0.2369(2) 0.0147(8) Uani 1 1 d . . . . .
F1 F 0.4424(2) 0.3603(2) 0.42618(16) 0.0358(7) Uani 1 1 d . . . . .
F2 F 0.4755(3) 0.3917(3) 0.50700(17) 0.0526(10) Uani 1 1 d . . . . .
F3 F 0.5331(3) 0.2643(2) 0.47179(19) 0.0491(10) Uani 1 1 d . . . . .
F4 F 0.7364(3) 0.5132(3) 0.4690(2) 0.0637(14) Uani 1 1 d . . . . .
F5 F 0.8651(2) 0.4589(2) 0.39573(16) 0.0334(7) Uani 1 1 d . . . . .
F6 F 0.7574(4) 0.5673(2) 0.3750(3) 0.0667(14) Uani 1 1 d . . . . .
F10 F 0.9772(3) 0.4005(2) -0.03544(16) 0.0476(8) Uani 1 1 d . . . . .
F11 F 1.0717(2) 0.3597(2) 0.02483(16) 0.0360(7) Uani 1 1 d . . . . .
F12 F 1.0001(2) 0.2748(2) 0.00738(14) 0.0331(7) Uani 1 1 d . . . . .
F13 F 1.1450(2) 0.1928(2) 0.18536(17) 0.0369(7) Uani 1 1 d . . . . .
F14 F 1.1770(2) 0.0582(2) 0.19976(19) 0.0424(8) Uani 1 1 d . . . . .
F15 F 1.1579(3) 0.1391(3) 0.27599(17) 0.0549(11) Uani 1 1 d . . . . .
F7 F 0.6361(4) 0.6222(3) 0.1639(3) 0.0281(13) Uani 0.635(4) 1 d . . P A 1
F8 F 0.7566(5) 0.6400(3) 0.1857(4) 0.0533(19) Uani 0.635(4) 1 d . . P A 1
F9 F 0.7536(6) 0.6490(4) 0.0883(4) 0.074(3) Uani 0.635(4) 1 d . . P A 1
F16 F 0.3675(5) 0.3367(4) 0.2550(5) 0.060(2) Uani 0.635(4) 1 d . . P A 1
F17 F 0.4125(4) 0.4489(4) 0.2272(4) 0.0545(19) Uani 0.635(4) 1 d . . P A 1
F18 F 0.3889(6) 0.3783(8) 0.1609(4) 0.094(4) Uani 0.635(4) 1 d . . P A 1
F19 F 0.7759(8) 0.0142(6) 0.3555(5) 0.0821(14) Uani 0.635(4) 1 d . . P A 1
F20 F 0.9290(5) -0.0670(4) 0.3268(4) 0.054(2) Uani 0.635(4) 1 d . . P A 1
F21 F 0.8684(5) 0.0135(4) 0.4053(3) 0.0476(8) Uani 0.635(4) 1 d . . P A 1
F190 F 0.8042(6) -0.0205(6) 0.3106(4) 0.0358(7) Uani 0.365(4) 1 d D . P A 2
F191 F 0.9195(10) -0.0533(8) 0.3546(7) 0.0491(10) Uani 0.365(4) 1 d . . P A 2
F192 F 0.7916(9) 0.0386(8) 0.3947(5) 0.0526(10) Uani 0.365(4) 1 d D . P A 2
F193 F 0.6546(11) 0.6255(12) 0.1769(7) 0.0549(11) Uani 0.365(4) 1 d . . P A 2
F194 F 0.7883(6) 0.6493(6) 0.1396(6) 0.0369(7) Uani 0.365(4) 1 d . . P A 2
F195 F 0.7134(8) 0.6306(7) 0.0770(6) 0.0424(8) Uani 0.365(4) 1 d . . P A 2
F196 F 0.3789(11) 0.3621(10) 0.2697(8) 0.0626(12) Uani 0.365(4) 1 d . . P A 2
F197 F 0.4316(16) 0.4378(14) 0.1770(8) 0.138(4) Uani 0.365(4) 1 d . . P A 2
F198 F 0.3765(15) 0.3406(11) 0.1798(9) 0.0821(14) Uani 0.365(4) 1 d . . P A 2
F22 F 0.7663(6) 0.1153(5) 0.0558(3) 0.138(4) Uani 1 1 d . . . . .
F23 F 0.6233(5) 0.1054(4) 0.0760(3) 0.0821(14) Uani 1 1 d . . . . .
F24 F 0.7145(3) 0.0379(3) 0.1354(2) 0.0626(12) Uani 1 1 d . . . . .
P1 P 0.72971(7) 0.18259(6) 0.61670(5) 0.01247(18) Uani 1 1 d . . . . .
S1 S 0.88282(8) 0.23382(7) 0.66876(5) 0.01628(19) Uani 1 1 d . . . . .
S2 S 0.65443(7) 0.09316(6) 0.74715(5) 0.01426(18) Uani 1 1 d . . . . .
Pt1 Pt 0.75852(2) 0.17508(2) 0.71497(2) 0.01195(5) Uani 1 1 d . . . . .
Cl1 Cl 0.5659(2) 0.49129(16) 0.09928(13) 0.0785(6) Uani 1 1 d . . . . .
Cl2 Cl 0.6479(2) 0.5065(2) -0.03707(14) 0.0945(8) Uani 1 1 d . . . . .
Cl3 Cl 0.5847(2) 0.33339(19) 0.01163(13) 0.0845(7) Uani 1 1 d . . . . .
Cl4 Cl 0.7901(2) 0.3095(2) -0.02928(15) 0.1022(10) 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
C1 C2 1.386(6) . ?
C1 C6 1.417(6) . ?
C1 Pt1 2.470(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.426(6) . ?
C2 Pt1 2.441(4) . ?
C2 H2 0.9500 . ?
C02T C85 1.394(8) . ?
C02T C84 1.398(6) . ?
C02T H02T 0.9500 . ?
C3 C4 1.376(6) . ?
C3 C26 1.459(6) . ?
C4 C5 1.396(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.465(6) . ?
C7 C12 1.393(6) . ?
C7 C8 1.405(6) . ?
C8 C9 1.413(6) . ?
C8 S2 1.762(4) . ?
C9 C10 1.387(6) . ?
C9 C17 1.498(6) . ?
C10 C11 1.397(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(6) . ?
C11 C13 1.529(6) . ?
C12 H12 0.9500 . ?
C13 C16 1.531(7) . ?
C13 C15 1.531(7) . ?
C13 C14 1.546(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.396(7) . ?
C17 C20 1.406(7) . ?
C18 C24 1.398(7) . ?
C18 C19 1.505(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.397(7) . ?
C20 C21 1.510(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.389(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(8) . ?
C23 C25 1.515(7) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.400(6) . ?
C26 C27 1.410(6) . ?
C27 C28 1.417(6) . ?
C27 S1 1.759(4) . ?
C28 C29 1.384(6) . ?
C28 C36 1.503(6) . ?
C29 C30 1.402(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(6) . ?
C30 C32 1.529(6) . ?
C31 H31 0.9500 . ?
C32 C35 1.531(7) . ?
C32 C33 1.533(8) . ?
C32 C34 1.536(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.402(7) . ?
C36 C41 1.408(7) . ?
C37 C38 1.388(7) . ?
C37 C43 1.508(7) . ?
C38 C39 1.390(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(8) . ?
C39 C44 1.512(7) . ?
C40 C41 1.393(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.496(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C50 1.533(6) . ?
C45 C46 1.547(6) . ?
C45 P1 1.841(4) . ?
C45 H45 1.0000 . ?
C46 C47 1.534(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.526(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.529(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.540(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C56 1.530(7) . ?
C51 C52 1.536(7) . ?
C51 P1 1.839(4) . ?
C51 H51 1.0000 . ?
C52 C53 1.536(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.514(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.517(11) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.530(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.530(6) . ?
C57 C62 1.534(6) . ?
C57 P1 1.840(4) . ?
C57 H57 1.0000 . ?
C58 C59 1.537(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.528(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.513(8) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.532(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.460(12) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.509(11) . ?
C64 H64 0.9500 . ?
C65 C66 1.482(12) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.519(14) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C73 1.400(6) . ?
C68 C69 1.401(6) . ?
C68 B1 1.634(6) . ?
C69 C70 1.388(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.384(7) . ?
C70 C75 1.504(7) . ?
C71 C72 1.387(7) . ?
C71 H71 0.9500 . ?
C72 C73 1.384(6) . ?
C72 C74 1.507(7) . ?
C73 H73 0.9500 . ?
C74 F4 1.329(7) . ?
C74 F6 1.332(7) . ?
C74 F5 1.340(6) . ?
C75 F1 1.328(6) . ?
C75 F3 1.330(6) . ?
C75 F2 1.331(6) . ?
C76 C81 1.399(6) . ?
C76 C77 1.401(6) . ?
C76 B1 1.641(6) . ?
C77 C78 1.391(7) . ?
C77 H77 0.9500 . ?
C78 C79 1.391(7) . ?
C78 C83 1.496(7) . ?
C79 C80 1.382(6) . ?
C79 H79 0.9500 . ?
C80 C81 1.394(6) . ?
C80 C82 1.492(6) . ?
C81 H81 0.9500 . ?
C82 F15 1.328(6) . ?
C82 F13 1.338(6) . ?
C82 F14 1.346(6) . ?
C83 F191 1.196(14) . ?
C83 F19 1.229(11) . ?
C83 F192 1.321(11) . ?
C83 F20 1.355(8) . ?
C83 F21 1.420(9) . ?
C83 F190 1.484(12) . ?
C84 C88 1.399(7) . ?
C84 B1 1.638(6) . ?
C85 C86 1.378(10) . ?
C85 C90 1.503(9) . ?
C86 C87 1.377(9) . ?
C86 H86 0.9500 . ?
C87 C88 1.393(7) . ?
C87 C89 1.514(10) . ?
C88 H88 0.9500 . ?
C89 F197 1.31(2) . ?
C89 F16 1.309(11) . ?
C89 F196 1.315(19) . ?
C89 F18 1.317(10) . ?
C89 F198 1.322(17) . ?
C89 F17 1.366(10) . ?
C90 F22 1.325(8) . ?
C90 F23 1.347(9) . ?
C90 F24 1.349(11) . ?
C91 C92 1.404(6) . ?
C91 C93 1.406(6) . ?
C91 B1 1.635(6) . ?
C92 C94 1.396(6) . ?
C92 H92 0.9500 . ?
C93 C97 1.392(6) . ?
C93 H93 0.9500 . ?
C94 C96 1.383(6) . ?
C94 C95 1.502(6) . ?
C95 F193 1.225(17) . ?
C95 F194 1.266(11) . ?
C95 F9 1.271(8) . ?
C95 F7 1.379(8) . ?
C95 F8 1.408(9) . ?
C95 F195 1.467(15) . ?
C96 C97 1.386(6) . ?
C96 H96 0.9500 . ?
C97 C98 1.499(6) . ?
C98 F12 1.333(6) . ?
C98 F11 1.344(6) . ?
C98 F10 1.348(6) . ?
C99 C100 1.559(16) . ?
C99 Cl2 1.716(11) . ?
C99 Cl1 1.729(13) . ?
C99 H99 1.0000 . ?
C100 Cl4 1.689(9) . ?
C100 Cl3 1.811(9) . ?
C100 H100 1.0000 . ?
P1 Pt1 2.3071(10) . ?
S1 Pt1 2.3141(10) . ?
S2 Pt1 2.3059(10) . ?

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
C2 C1 C6 119.9(4) . . ?
C2 C1 Pt1 72.5(2) . . ?
C6 C1 Pt1 104.3(3) . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
Pt1 C1 H1 93.1 . . ?
C1 C2 C3 120.1(4) . . ?
C1 C2 Pt1 74.7(2) . . ?
C3 C2 Pt1 102.2(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
Pt1 C2 H2 92.9 . . ?
C85 C02T C84 121.5(5) . . ?
C85 C02T H02T 119.3 . . ?
C84 C02T H02T 119.3 . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 C26 123.0(4) . . ?
C2 C3 C26 118.0(4) . . ?
C3 C4 C5 120.6(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 121.0(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 119.0(4) . . ?
C5 C6 C7 121.8(4) . . ?
C1 C6 C7 118.7(4) . . ?
C12 C7 C8 120.5(4) . . ?
C12 C7 C6 121.6(4) . . ?
C8 C7 C6 117.8(4) . . ?
C7 C8 C9 118.9(4) . . ?
C7 C8 S2 125.4(3) . . ?
C9 C8 S2 115.5(3) . . ?
C10 C9 C8 118.5(4) . . ?
C10 C9 C17 118.4(4) . . ?
C8 C9 C17 123.0(4) . . ?
C9 C10 C11 123.5(4) . . ?
C9 C10 H10 118.3 . . ?
C11 C10 H10 118.3 . . ?
C12 C11 C10 117.0(4) . . ?
C12 C11 C13 123.0(4) . . ?
C10 C11 C13 120.0(4) . . ?
C11 C12 C7 121.4(4) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
C11 C13 C16 110.6(4) . . ?
C11 C13 C15 111.8(4) . . ?
C16 C13 C15 108.7(4) . . ?
C11 C13 C14 107.7(4) . . ?
C16 C13 C14 108.8(4) . . ?
C15 C13 C14 109.2(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C20 120.6(4) . . ?
C18 C17 C9 120.8(4) . . ?
C20 C17 C9 118.5(4) . . ?
C17 C18 C24 119.1(5) . . ?
C17 C18 C19 120.9(4) . . ?
C24 C18 C19 119.9(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C17 118.8(5) . . ?
C22 C20 C21 119.7(5) . . ?
C17 C20 C21 121.5(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C20 121.5(5) . . ?
C23 C22 H22 119.3 . . ?
C20 C22 H22 119.3 . . ?
C22 C23 C24 118.9(4) . . ?
C22 C23 C25 121.5(5) . . ?
C24 C23 C25 119.6(6) . . ?
C23 C24 C18 121.1(5) . . ?
C23 C24 H24 119.4 . . ?
C18 C24 H24 119.4 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 120.3(4) . . ?
C31 C26 C3 121.3(4) . . ?
C27 C26 C3 118.4(4) . . ?
C26 C27 C28 118.7(4) . . ?
C26 C27 S1 125.0(3) . . ?
C28 C27 S1 116.1(3) . . ?
C29 C28 C27 118.9(4) . . ?
C29 C28 C36 116.7(4) . . ?
C27 C28 C36 124.3(4) . . ?
C28 C29 C30 123.2(4) . . ?
C28 C29 H29 118.4 . . ?
C30 C29 H29 118.4 . . ?
C31 C30 C29 117.3(4) . . ?
C31 C30 C32 123.4(4) . . ?
C29 C30 C32 119.2(4) . . ?
C30 C31 C26 121.6(4) . . ?
C30 C31 H31 119.2 . . ?
C26 C31 H31 119.2 . . ?
C30 C32 C35 112.2(4) . . ?
C30 C32 C33 109.2(4) . . ?
C35 C32 C33 108.6(4) . . ?
C30 C32 C34 108.6(4) . . ?
C35 C32 C34 108.4(4) . . ?
C33 C32 C34 109.8(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 120.3(4) . . ?
C37 C36 C28 120.5(4) . . ?
C41 C36 C28 118.7(4) . . ?
C38 C37 C36 118.8(5) . . ?
C38 C37 C43 120.1(5) . . ?
C36 C37 C43 121.0(4) . . ?
C37 C38 C39 122.1(5) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C40 C39 C38 118.1(5) . . ?
C40 C39 C44 121.2(5) . . ?
C38 C39 C44 120.7(5) . . ?
C39 C40 C41 122.1(5) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C40 C41 C36 118.6(5) . . ?
C40 C41 C42 120.2(5) . . ?
C36 C41 C42 121.1(4) . . ?
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 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 C46 110.0(4) . . ?
C50 C45 P1 116.8(3) . . ?
C46 C45 P1 114.0(3) . . ?
C50 C45 H45 104.9 . . ?
C46 C45 H45 104.9 . . ?
P1 C45 H45 104.9 . . ?
C47 C46 C45 108.4(3) . . ?
C47 C46 H46A 110.0 . . ?
C45 C46 H46A 110.0 . . ?
C47 C46 H46B 110.0 . . ?
C45 C46 H46B 110.0 . . ?
H46A C46 H46B 108.4 . . ?
C48 C47 C46 110.4(4) . . ?
C48 C47 H47A 109.6 . . ?
C46 C47 H47A 109.6 . . ?
C48 C47 H47B 109.6 . . ?
C46 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
C47 C48 C49 112.0(4) . . ?
C47 C48 H48A 109.2 . . ?
C49 C48 H48A 109.2 . . ?
C47 C48 H48B 109.2 . . ?
C49 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C48 C49 C50 111.9(4) . . ?
C48 C49 H49A 109.2 . . ?
C50 C49 H49A 109.2 . . ?
C48 C49 H49B 109.2 . . ?
C50 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C45 C50 C49 109.1(4) . . ?
C45 C50 H50A 109.9 . . ?
C49 C50 H50A 109.9 . . ?
C45 C50 H50B 109.9 . . ?
C49 C50 H50B 109.9 . . ?
H50A C50 H50B 108.3 . . ?
C56 C51 C52 111.9(4) . . ?
C56 C51 P1 112.6(3) . . ?
C52 C51 P1 115.0(3) . . ?
C56 C51 H51 105.5 . . ?
C52 C51 H51 105.5 . . ?
P1 C51 H51 105.5 . . ?
C51 C52 C53 108.7(4) . . ?
C51 C52 H52A 109.9 . . ?
C53 C52 H52A 109.9 . . ?
C51 C52 H52B 109.9 . . ?
C53 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
C54 C53 C52 112.8(6) . . ?
C54 C53 H53A 109.0 . . ?
C52 C53 H53A 109.0 . . ?
C54 C53 H53B 109.0 . . ?
C52 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C53 C54 C55 111.3(5) . . ?
C53 C54 H54A 109.4 . . ?
C55 C54 H54A 109.4 . . ?
C53 C54 H54B 109.4 . . ?
C55 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
C54 C55 C56 111.5(5) . . ?
C54 C55 H55A 109.3 . . ?
C56 C55 H55A 109.3 . . ?
C54 C55 H55B 109.3 . . ?
C56 C55 H55B 109.3 . . ?
H55A C55 H55B 108.0 . . ?
C51 C56 C55 110.0(4) . . ?
C51 C56 H56A 109.7 . . ?
C55 C56 H56A 109.7 . . ?
C51 C56 H56B 109.7 . . ?
C55 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?
C58 C57 C62 111.4(4) . . ?
C58 C57 P1 111.6(3) . . ?
C62 C57 P1 112.0(3) . . ?
C58 C57 H57 107.2 . . ?
C62 C57 H57 107.2 . . ?
P1 C57 H57 107.2 . . ?
C57 C58 C59 111.7(4) . . ?
C57 C58 H58A 109.3 . . ?
C59 C58 H58A 109.3 . . ?
C57 C58 H58B 109.3 . . ?
C59 C58 H58B 109.3 . . ?
H58A C58 H58B 107.9 . . ?
C60 C59 C58 111.3(4) . . ?
C60 C59 H59A 109.4 . . ?
C58 C59 H59A 109.4 . . ?
C60 C59 H59B 109.4 . . ?
C58 C59 H59B 109.4 . . ?
H59A C59 H59B 108.0 . . ?
C61 C60 C59 110.7(4) . . ?
C61 C60 H60A 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 108.1 . . ?
C60 C61 C62 111.3(4) . . ?
C60 C61 H61A 109.4 . . ?
C62 C61 H61A 109.4 . . ?
C60 C61 H61B 109.4 . . ?
C62 C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
C61 C62 C57 111.0(4) . . ?
C61 C62 H62A 109.4 . . ?
C57 C62 H62A 109.4 . . ?
C61 C62 H62B 109.4 . . ?
C57 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C63 C64 C65 116.8(7) . . ?
C63 C64 H64 121.6 . . ?
C65 C64 H64 121.6 . . ?
C66 C65 C64 117.3(7) . . ?
C66 C65 H65A 108.0 . . ?
C64 C65 H65A 108.0 . . ?
C66 C65 H65B 108.0 . . ?
C64 C65 H65B 108.0 . . ?
H65A C65 H65B 107.2 . . ?
C65 C66 C67 117.0(8) . . ?
C65 C66 H66A 108.1 . . ?
C67 C66 H66A 108.1 . . ?
C65 C66 H66B 108.1 . . ?
C67 C66 H66B 108.0 . . ?
H66A C66 H66B 107.3 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C73 C68 C69 116.0(4) . . ?
C73 C68 B1 121.7(4) . . ?
C69 C68 B1 122.0(4) . . ?
C70 C69 C68 121.8(4) . . ?
C70 C69 H69 119.1 . . ?
C68 C69 H69 119.1 . . ?
C71 C70 C69 121.2(4) . . ?
C71 C70 C75 121.4(4) . . ?
C69 C70 C75 117.4(4) . . ?
C70 C71 C72 118.0(4) . . ?
C70 C71 H71 121.0 . . ?
C72 C71 H71 121.0 . . ?
C73 C72 C71 120.9(4) . . ?
C73 C72 C74 118.8(5) . . ?
C71 C72 C74 120.2(4) . . ?
C72 C73 C68 122.2(4) . . ?
C72 C73 H73 118.9 . . ?
C68 C73 H73 118.9 . . ?
F4 C74 F6 107.1(5) . . ?
F4 C74 F5 106.0(4) . . ?
F6 C74 F5 105.5(5) . . ?
F4 C74 C72 113.3(5) . . ?
F6 C74 C72 112.3(4) . . ?
F5 C74 C72 112.1(4) . . ?
F1 C75 F3 106.5(4) . . ?
F1 C75 F2 106.4(4) . . ?
F3 C75 F2 106.7(4) . . ?
F1 C75 C70 112.5(4) . . ?
F3 C75 C70 112.3(4) . . ?
F2 C75 C70 112.0(4) . . ?
C81 C76 C77 115.8(4) . . ?
C81 C76 B1 124.5(4) . . ?
C77 C76 B1 119.4(4) . . ?
C78 C77 C76 122.4(4) . . ?
C78 C77 H77 118.8 . . ?
C76 C77 H77 118.8 . . ?
C77 C78 C79 120.8(4) . . ?
C77 C78 C83 120.3(5) . . ?
C79 C78 C83 118.9(4) . . ?
C80 C79 C78 117.5(4) . . ?
C80 C79 H79 121.2 . . ?
C78 C79 H79 121.2 . . ?
C79 C80 C81 121.7(4) . . ?
C79 C80 C82 117.4(4) . . ?
C81 C80 C82 120.9(4) . . ?
C80 C81 C76 121.7(4) . . ?
C80 C81 H81 119.2 . . ?
C76 C81 H81 119.2 . . ?
F15 C82 F13 106.2(4) . . ?
F15 C82 F14 106.4(4) . . ?
F13 C82 F14 105.2(4) . . ?
F15 C82 C80 113.0(4) . . ?
F13 C82 C80 113.5(4) . . ?
F14 C82 C80 111.9(4) . . ?
F191 C83 F192 109.9(10) . . ?
F19 C83 F20 118.7(7) . . ?
F19 C83 F21 98.8(7) . . ?
F20 C83 F21 97.3(6) . . ?
F191 C83 F190 105.5(10) . . ?
F192 C83 F190 97.0(7) . . ?
F191 C83 C78 120.9(8) . . ?
F19 C83 C78 117.7(6) . . ?
F192 C83 C78 112.2(7) . . ?
F20 C83 C78 111.3(5) . . ?
F21 C83 C78 109.5(5) . . ?
F190 C83 C78 108.3(6) . . ?
C02T C84 C88 115.9(4) . . ?
C02T C84 B1 121.7(4) . . ?
C88 C84 B1 121.9(4) . . ?
C86 C85 C02T 121.3(5) . . ?
C86 C85 C90 121.5(6) . . ?
C02T C85 C90 117.2(7) . . ?
C87 C86 C85 118.4(5) . . ?
C87 C86 H86 120.8 . . ?
C85 C86 H86 120.8 . . ?
C86 C87 C88 120.4(6) . . ?
C86 C87 C89 120.4(5) . . ?
C88 C87 C89 119.2(6) . . ?
C87 C88 C84 122.5(5) . . ?
C87 C88 H88 118.7 . . ?
C84 C88 H88 118.7 . . ?
F197 C89 F196 127.0(12) . . ?
F16 C89 F18 104.4(7) . . ?
F197 C89 F198 100.3(13) . . ?
F196 C89 F198 102.2(11) . . ?
F16 C89 F17 106.5(9) . . ?
F18 C89 F17 104.7(8) . . ?
F197 C89 C87 103.9(11) . . ?
F16 C89 C87 112.6(6) . . ?
F196 C89 C87 112.1(9) . . ?
F18 C89 C87 112.8(9) . . ?
F198 C89 C87 109.9(12) . . ?
F17 C89 C87 114.9(5) . . ?
F22 C90 F23 106.3(7) . . ?
F22 C90 F24 108.0(9) . . ?
F23 C90 F24 106.4(5) . . ?
F22 C90 C85 111.5(5) . . ?
F23 C90 C85 111.7(8) . . ?
F24 C90 C85 112.6(6) . . ?
C92 C91 C93 115.8(4) . . ?
C92 C91 B1 121.9(4) . . ?
C93 C91 B1 121.9(3) . . ?
C94 C92 C91 122.0(4) . . ?
C94 C92 H92 119.0 . . ?
C91 C92 H92 119.0 . . ?
C97 C93 C91 121.9(4) . . ?
C97 C93 H93 119.1 . . ?
C91 C93 H93 119.1 . . ?
C96 C94 C92 121.0(4) . . ?
C96 C94 C95 119.4(4) . . ?
C92 C94 C95 119.6(4) . . ?
F193 C95 F194 114.7(10) . . ?
F9 C95 F7 110.4(6) . . ?
F9 C95 F8 106.0(7) . . ?
F7 C95 F8 99.7(5) . . ?
F193 C95 F195 103.0(9) . . ?
F194 C95 F195 101.4(7) . . ?
F193 C95 C94 116.0(10) . . ?
F194 C95 C94 113.8(6) . . ?
F9 C95 C94 116.5(5) . . ?
F7 C95 C94 112.5(4) . . ?
F8 C95 C94 110.2(5) . . ?
F195 C95 C94 105.7(6) . . ?
C94 C96 C97 118.0(4) . . ?
C94 C96 H96 121.0 . . ?
C97 C96 H96 121.0 . . ?
C96 C97 C93 121.2(4) . . ?
C96 C97 C98 119.4(4) . . ?
C93 C97 C98 119.3(4) . . ?
F12 C98 F11 106.5(4) . . ?
F12 C98 F10 107.3(4) . . ?
F11 C98 F10 105.5(4) . . ?
F12 C98 C97 113.2(4) . . ?
F11 C98 C97 111.7(4) . . ?
F10 C98 C97 112.1(4) . . ?
C100 C99 Cl2 112.7(7) . . ?
C100 C99 Cl1 111.3(7) . . ?
Cl2 C99 Cl1 114.7(9) . . ?
C100 C99 H99 105.8 . . ?
Cl2 C99 H99 105.8 . . ?
Cl1 C99 H99 105.8 . . ?
C99 C100 Cl4 114.6(7) . . ?
C99 C100 Cl3 107.3(7) . . ?
Cl4 C100 Cl3 111.2(5) . . ?
C99 C100 H100 107.8 . . ?
Cl4 C100 H100 107.8 . . ?
Cl3 C100 H100 107.8 . . ?
C68 B1 C91 112.2(3) . . ?
C68 B1 C84 112.1(3) . . ?
C91 B1 C84 103.2(3) . . ?
C68 B1 C76 103.3(3) . . ?
C91 B1 C76 115.0(3) . . ?
C84 B1 C76 111.3(3) . . ?
C51 P1 C57 106.8(2) . . ?
C51 P1 C45 110.47(19) . . ?
C57 P1 C45 106.58(19) . . ?
C51 P1 Pt1 114.29(14) . . ?
C57 P1 Pt1 104.81(14) . . ?
C45 P1 Pt1 113.21(15) . . ?
C27 S1 Pt1 118.89(15) . . ?
C8 S2 Pt1 120.50(14) . . ?
S2 Pt1 P1 86.40(4) . . ?
S2 Pt1 S1 168.09(4) . . ?
P1 Pt1 S1 88.54(4) . . ?
S2 Pt1 C2 109.52(10) . . ?
P1 Pt1 C2 161.98(10) . . ?
S1 Pt1 C2 77.34(10) . . ?
S2 Pt1 C1 76.80(10) . . ?
P1 Pt1 C1 160.15(10) . . ?
S1 Pt1 C1 109.91(10) . . ?
C2 Pt1 C1 32.78(14) . . ?

_refine_diff_density_max         2.641
_refine_diff_density_min         -2.791
_refine_diff_density_rms         0.179

####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1960803'
loop_
_audit_author_name
_audit_author_address
'Hartmut Schubert'
;Eberhard Karls Universitaet Tuebingen
Germany
;
_audit_update_record             
;
2019-10-22 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66.50 H67.50 P Pd S2'
_chemical_formula_weight         1068.19

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'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.4361(7)
_cell_length_b                   34.785(3)
_cell_length_c                   17.2103(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.871(2)
_cell_angle_gamma                90
_cell_volume                     5645.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    685
_cell_measurement_theta_min      3.4558
_cell_measurement_theta_max      22.0684

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             2238
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.660
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    0.470
_shelx_estimated_absorpt_T_min   0.746
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92761
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.118
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12441
_reflns_number_gt                10171
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0317P)²+7.7778P] 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         12441
_refine_ls_number_parameters     688
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0845
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001

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
Pd1 Pd 0.24485(2) 0.12480(2) 0.11673(2) 0.01182(5) Uani 1 1 d . . . . .
S1 S 0.21183(7) 0.08344(2) 0.22244(4) 0.01934(14) Uani 1 1 d . . . . .
S2 S 0.24238(7) 0.15144(2) -0.00947(3) 0.01498(13) Uani 1 1 d . . . . .
P1 P 0.00866(7) 0.13624(2) 0.10940(4) 0.01247(13) Uani 1 1 d . . . . .
C1 C 0.4812(2) 0.12288(7) 0.17287(14) 0.0154(5) Uani 1 1 d . . . . .
H48 H 0.485783 0.095612 0.170908 0.019 Uiso 1 1 calc R U . . .
C2 C 0.4647(2) 0.14171(7) 0.24588(14) 0.0152(5) Uani 1 1 d . . . . .
C3 C 0.4359(3) 0.11671(7) 0.31286(14) 0.0166(5) Uani 1 1 d . . . . .
C4 C 0.3369(3) 0.08683(7) 0.30196(15) 0.0167(5) Uani 1 1 d . . . . .
C5 C 0.3256(3) 0.05932(7) 0.36153(15) 0.0172(5) Uani 1 1 d . . . . .
C6 C 0.2263(3) 0.02579(7) 0.35200(15) 0.0193(5) Uani 1 1 d . . . . .
C7 C 0.2597(3) -0.00517(8) 0.30394(15) 0.0232(6) Uani 1 1 d . . . . .
C8 C 0.1622(3) -0.03491(8) 0.29441(16) 0.0289(7) Uani 1 1 d . . . . .
H8 H 0.184762 -0.055977 0.261925 0.035 Uiso 1 1 calc R U . . .
C9 C 0.0339(3) -0.03483(8) 0.33057(18) 0.0315(7) Uani 1 1 d . . . . .
C10 C 0.0028(3) -0.00420(8) 0.37911(18) 0.0283(7) Uani 1 1 d . . . . .
H4 H -0.084880 -0.003914 0.404731 0.034 Uiso 1 1 calc R U . . .
C11 C 0.0979(3) 0.02607(7) 0.39085(16) 0.0217(6) Uani 1 1 d . . . . .
C12 C 0.0608(3) 0.05913(8) 0.44276(18) 0.0300(7) Uani 1 1 d . . . . .
H3 H -0.035092 0.055464 0.461711 0.045 Uiso 1 1 calc R U . . .
H1 H 0.064659 0.083208 0.413356 0.045 Uiso 1 1 calc R U . . .
H2 H 0.128655 0.060239 0.487039 0.045 Uiso 1 1 calc R U . . .
C13 C -0.0721(4) -0.06732(10) 0.3188(2) 0.0509(10) Uani 1 1 d . . . . .
H6 H -0.045458 -0.082981 0.274262 0.076 Uiso 1 1 calc R U . . .
H7 H -0.166994 -0.056572 0.308992 0.076 Uiso 1 1 calc R U . . .
H5 H -0.072240 -0.083377 0.365600 0.076 Uiso 1 1 calc R U . . .
C14 C 0.3985(3) -0.00630(9) 0.26214(19) 0.0330(7) Uani 1 1 d . . . . .
H9 H 0.405937 -0.030693 0.234048 0.049 Uiso 1 1 calc R U . . .
H11 H 0.477740 -0.004051 0.300132 0.049 Uiso 1 1 calc R U . . .
H10 H 0.401708 0.015095 0.225197 0.049 Uiso 1 1 calc R U . . .
C15 C 0.4004(3) 0.06472(8) 0.43147(15) 0.0202(6) Uani 1 1 d . . . . .
H22 H 0.392761 0.045756 0.470824 0.024 Uiso 1 1 calc R U . . .
C16 C 0.4868(3) 0.09683(8) 0.44683(15) 0.0197(5) Uani 1 1 d . . . . .
C17 C 0.5058(3) 0.12213(8) 0.38517(15) 0.0204(5) Uani 1 1 d . . . . .
H12 H 0.567538 0.143508 0.392322 0.024 Uiso 1 1 calc R U . . .
C18 C 0.5616(3) 0.10302(9) 0.52675(15) 0.0253(6) Uani 1 1 d . . . . .
C19 C 0.5755(4) 0.14621(10) 0.5463(2) 0.0489(10) Uani 1 1 d . . . . .
H13 H 0.481354 0.158131 0.544184 0.073 Uiso 1 1 calc R U . . .
H15 H 0.635755 0.158683 0.508393 0.073 Uiso 1 1 calc R U . . .
H14 H 0.618218 0.149222 0.598569 0.073 Uiso 1 1 calc R U . . .
C20 C 0.4800(5) 0.08486(14) 0.59162(18) 0.0619(13) Uani 1 1 d . . . . .
H16 H 0.525624 0.091433 0.641834 0.093 Uiso 1 1 calc R U . . .
H18 H 0.479124 0.056871 0.585166 0.093 Uiso 1 1 calc R U . . .
H17 H 0.382383 0.094537 0.589814 0.093 Uiso 1 1 calc R U . . .
C21 C 0.7110(4) 0.08657(12) 0.5262(2) 0.0516(10) Uani 1 1 d . . . . .
H21 H 0.763966 0.098960 0.485057 0.077 Uiso 1 1 calc R U . . .
H20 H 0.706191 0.058825 0.516637 0.077 Uiso 1 1 calc R U . . .
H19 H 0.759099 0.091341 0.576633 0.077 Uiso 1 1 calc R U . . .
C22 C 0.4709(3) 0.18124(7) 0.24794(14) 0.0167(5) Uani 1 1 d . . . . .
H47 H 0.471715 0.194217 0.296523 0.020 Uiso 1 1 calc R U . . .
C23 C 0.4759(2) 0.20261(7) 0.17844(14) 0.0147(5) Uani 1 1 d . . . . .
H46 H 0.476608 0.229892 0.180827 0.018 Uiso 1 1 calc R U . . .
C24 C 0.4799(2) 0.18469(7) 0.10714(14) 0.0140(5) Uani 1 1 d . . . . .
C25 C 0.4906(2) 0.14399(7) 0.10497(14) 0.0143(5) Uani 1 1 d . . . . .
H23 H 0.504302 0.131242 0.056976 0.017 Uiso 1 1 calc R U . . .
C26 C 0.4584(3) 0.20546(7) 0.03293(14) 0.0133(5) Uani 1 1 d . . . . .
C27 C 0.3553(3) 0.19165(7) -0.02140(14) 0.0138(5) Uani 1 1 d . . . . .
C28 C 0.3335(3) 0.21237(7) -0.09129(14) 0.0144(5) Uani 1 1 d . . . . .
C29 C 0.4112(3) 0.24538(7) -0.10414(14) 0.0157(5) Uani 1 1 d . . . . .
H34 H 0.395802 0.258670 -0.151893 0.019 Uiso 1 1 calc R U . . .
C30 C 0.5116(3) 0.26019(7) -0.05017(14) 0.0147(5) Uani 1 1 d . . . . .
C31 C 0.5331(3) 0.23936(7) 0.01812(14) 0.0146(5) Uani 1 1 d . . . . .
H24 H 0.600667 0.248392 0.055985 0.018 Uiso 1 1 calc R U . . .
C32 C 0.5833(3) 0.29855(7) -0.06641(15) 0.0181(5) Uani 1 1 d . . . . .
C33 C 0.6497(3) 0.29790(8) -0.14713(15) 0.0237(6) Uani 1 1 d . . . . .
H25 H 0.694645 0.322757 -0.156969 0.036 Uiso 1 1 calc R U . . .
H26 H 0.575585 0.293051 -0.187120 0.036 Uiso 1 1 calc R U . . .
H27 H 0.721170 0.277485 -0.148569 0.036 Uiso 1 1 calc R U . . .
C34 C 0.4695(3) 0.33013(8) -0.06541(17) 0.0253(6) Uani 1 1 d . . . . .
H30 H 0.428347 0.331132 -0.013897 0.038 Uiso 1 1 calc R U . . .
H29 H 0.394846 0.324375 -0.104624 0.038 Uiso 1 1 calc R U . . .
H28 H 0.512645 0.355005 -0.077076 0.038 Uiso 1 1 calc R U . . .
C35 C 0.6998(3) 0.30841(8) -0.00551(16) 0.0271(6) Uani 1 1 d . . . . .
H31 H 0.742655 0.333153 -0.018451 0.041 Uiso 1 1 calc R U . . .
H32 H 0.772605 0.288319 -0.005035 0.041 Uiso 1 1 calc R U . . .
H33 H 0.658463 0.310045 0.045895 0.041 Uiso 1 1 calc R U . . .
C36 C 0.2225(3) 0.20063(7) -0.15071(14) 0.0153(5) Uani 1 1 d . . . . .
C37 C 0.0872(3) 0.21748(7) -0.14899(15) 0.0180(5) Uani 1 1 d . . . . .
C38 C 0.0499(3) 0.24430(9) -0.08417(16) 0.0266(6) Uani 1 1 d . . . . .
H36 H -0.050011 0.251756 -0.090176 0.040 Uiso 1 1 calc R U . . .
H35 H 0.109691 0.267292 -0.086000 0.040 Uiso 1 1 calc R U . . .
H37 H 0.065721 0.231303 -0.034109 0.040 Uiso 1 1 calc R U . . .
C39 C -0.0140(3) 0.20821(8) -0.20697(16) 0.0221(6) Uani 1 1 d . . . . .
H38 H -0.105702 0.219410 -0.205625 0.026 Uiso 1 1 calc R U . . .
C40 C 0.0168(3) 0.18284(8) -0.26679(16) 0.0220(6) Uani 1 1 d . . . . .
C41 C -0.0943(3) 0.17358(10) -0.32905(18) 0.0342(7) Uani 1 1 d . . . . .
H39 H -0.185887 0.169520 -0.305056 0.051 Uiso 1 1 calc R U . . .
H41 H -0.067044 0.150196 -0.356593 0.051 Uiso 1 1 calc R U . . .
H40 H -0.102153 0.195001 -0.365918 0.051 Uiso 1 1 calc R U . . .
C42 C 0.1507(3) 0.16589(7) -0.26651(15) 0.0204(6) Uani 1 1 d . . . . .
H42 H 0.172631 0.148442 -0.306846 0.025 Uiso 1 1 calc R U . . .
C43 C 0.2536(3) 0.17388(7) -0.20852(14) 0.0167(5) Uani 1 1 d . . . . .
C44 C 0.3946(3) 0.15345(8) -0.20728(16) 0.0235(6) Uani 1 1 d . . . . .
H43 H 0.399691 0.136787 -0.253015 0.035 Uiso 1 1 calc R U . . .
H44 H 0.404604 0.137848 -0.160004 0.035 Uiso 1 1 calc R U . . .
H45 H 0.471260 0.172453 -0.208009 0.035 Uiso 1 1 calc R U . . .
C45 C -0.0811(3) 0.13278(7) 0.01405(14) 0.0163(5) Uani 1 1 d . . . . .
C46 C -0.1871(3) 0.15848(8) -0.00938(15) 0.0203(6) Uani 1 1 d . . . . .
H53 H -0.210221 0.179415 0.023306 0.024 Uiso 1 1 calc R U . . .
C47 C -0.2592(3) 0.15366(9) -0.08034(16) 0.0277(6) Uani 1 1 d . . . . .
H52 H -0.331495 0.171298 -0.096022 0.033 Uiso 1 1 calc R U . . .
C48 C -0.2261(3) 0.12328(10) -0.12820(17) 0.0359(7) Uani 1 1 d . . . . .
H51 H -0.276060 0.119889 -0.176535 0.043 Uiso 1 1 calc R U . . .
C49 C -0.1198(3) 0.09776(10) -0.10545(18) 0.0359(8) Uani 1 1 d . . . . .
H50 H -0.096442 0.077063 -0.138699 0.043 Uiso 1 1 calc R U . . .
C50 C -0.0469(3) 0.10217(8) -0.03434(16) 0.0252(6) Uani 1 1 d . . . . .
H49 H 0.025522 0.084514 -0.018911 0.030 Uiso 1 1 calc R U . . .
C51 C -0.0191(3) 0.18604(7) 0.13959(14) 0.0143(5) Uani 1 1 d . . . . .
C52 C 0.0886(3) 0.21294(7) 0.12850(14) 0.0178(5) Uani 1 1 d . . . . .
H58 H 0.178371 0.204679 0.111482 0.021 Uiso 1 1 calc R U . . .
C53 C 0.0646(3) 0.25158(8) 0.14226(16) 0.0218(6) Uani 1 1 d . . . . .
H57 H 0.137605 0.269765 0.133883 0.026 Uiso 1 1 calc R U . . .
C54 C -0.0651(3) 0.26388(8) 0.16814(15) 0.0219(6) Uani 1 1 d . . . . .
H56 H -0.081796 0.290490 0.176320 0.026 Uiso 1 1 calc R U . . .
C55 C -0.1711(3) 0.23715(8) 0.18216(15) 0.0202(6) Uani 1 1 d . . . . .
H55 H -0.258998 0.245470 0.201717 0.024 Uiso 1 1 calc R U . . .
C56 C -0.1489(3) 0.19835(8) 0.16765(14) 0.0181(5) Uani 1 1 d . . . . .
H54 H -0.221826 0.180216 0.176763 0.022 Uiso 1 1 calc R U . . .
C57 C -0.1026(3) 0.10716(7) 0.17097(15) 0.0177(5) Uani 1 1 d . . . . .
C58 C -0.1759(3) 0.07549(8) 0.14190(18) 0.0251(6) Uani 1 1 d . . . . .
H63 H -0.173399 0.069391 0.088153 0.030 Uiso 1 1 calc R U . . .
C59 C -0.2536(3) 0.05250(9) 0.1920(2) 0.0371(8) Uani 1 1 d . . . . .
H59 H -0.302341 0.030491 0.172313 0.044 Uiso 1 1 calc R U . . .
C60 C -0.2596(3) 0.06164(10) 0.2697(2) 0.0401(9) Uani 1 1 d . . . . .
H62 H -0.313578 0.046191 0.303371 0.048 Uiso 1 1 calc R U . . .
C61 C -0.1877(3) 0.09300(10) 0.29843(18) 0.0351(8) Uani 1 1 d . . . . .
H60 H -0.193029 0.099399 0.351919 0.042 Uiso 1 1 calc R U . . .
C62 C -0.1074(3) 0.11548(9) 0.25029(16) 0.0253(6) Uani 1 1 d . . . . .
H61 H -0.055271 0.136651 0.271216 0.030 Uiso 1 1 calc R U . . .
C500 C 0.245(3) 0.0293(6) 0.0174(12) 0.309(12) Uani 0.5 1 d D U P A -1
H500 H 0.328439 0.036263 0.046180 0.371 Uiso 0.5 1 calc R U P A -1
C501 C 0.128(3) 0.0148(6) 0.0555(9) 0.282(13) Uani 0.5 1 d D U P A -1
H501 H 0.129538 0.013989 0.110693 0.339 Uiso 0.5 1 calc R U P A -1
C502 C 0.010(3) 0.0018(9) 0.0143(10) 0.281(12) Uani 0.5 1 d D U P A -1
H502 H -0.069058 -0.007415 0.041753 0.338 Uiso 0.5 1 calc R U P A -1
C503 C 0.003(3) 0.0020(7) -0.0673(11) 0.302(13) Uani 0.5 1 d D U P A -1
H503 H -0.074173 -0.009473 -0.095738 0.363 Uiso 0.5 1 calc R U P A -1
C504 C 0.116(3) 0.0200(7) -0.1051(8) 0.308(13) Uani 0.5 1 d D U P A -1
H504 H 0.111483 0.023233 -0.159899 0.370 Uiso 0.5 1 calc R U P A -1
C505 C 0.238(2) 0.0332(5) -0.0616(11) 0.312(11) Uani 0.5 1 d D U P A -1
H505 H 0.314750 0.044774 -0.087593 0.375 Uiso 0.5 1 calc R U P A -1
C600 C 0.407(2) 0.0263(5) 0.0296(9) 0.177(8) Uani 0.5 1 d D U P B 2
H600 H 0.344673 0.042601 0.056688 0.212 Uiso 0.5 1 calc R U P B 2
C601 C 0.498(2) 0.0432(5) -0.0246(10) 0.191(8) Uani 0.5 1 d D U P B 2
H601 H 0.492765 0.068909 -0.042870 0.229 Uiso 0.5 1 calc R U P B 2
C602 C 0.597(2) 0.0159(5) -0.0466(8) 0.193(8) Uani 0.5 1 d D U P B 2
H602 H 0.674296 0.024908 -0.075266 0.231 Uiso 0.5 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.2634(7) . ?
Pd1 S1 2.3482(7) . ?
Pd1 S2 2.3608(6) . ?
Pd1 C1 2.403(2) . ?
Pd1 C25 2.428(2) . ?
S1 C4 1.781(3) . ?
S2 C27 1.774(2) . ?
P1 C57 1.822(3) . ?
P1 C45 1.826(3) . ?
P1 C51 1.830(2) . ?
C1 C25 1.386(3) . ?
C1 C2 1.430(4) . ?
C1 H48 0.9500 . ?
C2 C22 1.377(4) . ?
C2 C3 1.476(3) . ?
C3 C17 1.402(4) . ?
C3 C4 1.406(4) . ?
C4 C5 1.409(3) . ?
C5 C15 1.388(4) . ?
C5 C6 1.502(4) . ?
C6 C7 1.400(4) . ?
C6 C11 1.403(4) . ?
C7 C8 1.390(4) . ?
C7 C14 1.516(4) . ?
C8 C9 1.379(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(4) . ?
C9 C13 1.519(4) . ?
C10 C11 1.394(4) . ?
C10 H4 0.9500 . ?
C11 C12 1.504(4) . ?
C12 H3 0.9800 . ?
C12 H1 0.9800 . ?
C12 H2 0.9800 . ?
C13 H6 0.9800 . ?
C13 H7 0.9800 . ?
C13 H5 0.9800 . ?
C14 H9 0.9800 . ?
C14 H11 0.9800 . ?
C14 H10 0.9800 . ?
C15 C16 1.402(4) . ?
C15 H22 0.9500 . ?
C16 C17 1.395(4) . ?
C16 C18 1.541(4) . ?
C17 H12 0.9500 . ?
C18 C20 1.515(4) . ?
C18 C21 1.522(4) . ?
C18 C19 1.544(5) . ?
C19 H13 0.9800 . ?
C19 H15 0.9800 . ?
C19 H14 0.9800 . ?
C20 H16 0.9800 . ?
C20 H18 0.9800 . ?
C20 H17 0.9800 . ?
C21 H21 0.9800 . ?
C21 H20 0.9800 . ?
C21 H19 0.9800 . ?
C22 C23 1.410(3) . ?
C22 H47 0.9500 . ?
C23 C24 1.378(3) . ?
C23 H46 0.9500 . ?
C24 C25 1.420(3) . ?
C24 C26 1.476(3) . ?
C25 H23 0.9500 . ?
C26 C31 1.402(3) . ?
C26 C27 1.412(3) . ?
C27 C28 1.411(3) . ?
C28 C29 1.384(3) . ?
C28 C36 1.496(3) . ?
C29 C30 1.403(3) . ?
C29 H34 0.9500 . ?
C30 C31 1.390(3) . ?
C30 C32 1.526(3) . ?
C31 H24 0.9500 . ?
C32 C35 1.532(4) . ?
C32 C34 1.537(4) . ?
C32 C33 1.543(4) . ?
C33 H25 0.9800 . ?
C33 H26 0.9800 . ?
C33 H27 0.9800 . ?
C34 H30 0.9800 . ?
C34 H29 0.9800 . ?
C34 H28 0.9800 . ?
C35 H31 0.9800 . ?
C35 H32 0.9800 . ?
C35 H33 0.9800 . ?
C36 C43 1.400(4) . ?
C36 C37 1.406(4) . ?
C37 C39 1.396(4) . ?
C37 C38 1.505(4) . ?
C38 H36 0.9800 . ?
C38 H35 0.9800 . ?
C38 H37 0.9800 . ?
C39 C40 1.394(4) . ?
C39 H38 0.9500 . ?
C40 C42 1.394(4) . ?
C40 C41 1.509(4) . ?
C41 H39 0.9800 . ?
C41 H41 0.9800 . ?
C41 H40 0.9800 . ?
C42 C43 1.397(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.508(4) . ?
C44 H43 0.9800 . ?
C44 H44 0.9800 . ?
C44 H45 0.9800 . ?
C45 C46 1.391(4) . ?
C45 C50 1.396(4) . ?
C46 C47 1.389(4) . ?
C46 H53 0.9500 . ?
C47 C48 1.382(4) . ?
C47 H52 0.9500 . ?
C48 C49 1.386(5) . ?
C48 H51 0.9500 . ?
C49 C50 1.393(4) . ?
C49 H50 0.9500 . ?
C50 H49 0.9500 . ?
C51 C52 1.399(3) . ?
C51 C56 1.399(3) . ?
C52 C53 1.385(4) . ?
C52 H58 0.9500 . ?
C53 C54 1.384(4) . ?
C53 H57 0.9500 . ?
C54 C55 1.393(4) . ?
C54 H56 0.9500 . ?
C55 C56 1.390(4) . ?
C55 H55 0.9500 . ?
C56 H54 0.9500 . ?
C57 C58 1.385(4) . ?
C57 C62 1.398(4) . ?
C58 C59 1.401(4) . ?
C58 H63 0.9500 . ?
C59 C60 1.378(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.368(5) . ?
C60 H62 0.9500 . ?
C61 C62 1.383(4) . ?
C61 H60 0.9500 . ?
C62 H61 0.9500 . ?
C500 C505 1.366(15) . ?
C500 C501 1.396(16) . ?
C500 H500 0.9500 . ?
C501 C502 1.377(16) . ?
C501 H501 0.9500 . ?
C502 C503 1.403(15) . ?
C502 H502 0.9500 . ?
C503 C504 1.419(16) . ?
C503 H503 0.9500 . ?
C504 C505 1.427(16) . ?
C504 H504 0.9500 . ?
C505 H505 0.9500 . ?
C600 C601 1.418(16) . ?
C600 C602 1.49(2) 3_655 ?
C600 H600 0.9500 . ?
C601 C602 1.391(16) . ?
C601 H601 0.9500 . ?
C602 H602 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 S1 89.75(2) . . ?
P1 Pd1 S2 84.24(2) . . ?
S1 Pd1 S2 162.89(2) . . ?
P1 Pd1 C1 157.95(6) . . ?
S1 Pd1 C1 79.41(6) . . ?
S2 Pd1 C1 111.23(6) . . ?
P1 Pd1 C25 152.68(6) . . ?
S1 Pd1 C25 112.60(6) . . ?
S2 Pd1 C25 78.24(6) . . ?
C1 Pd1 C25 33.33(8) . . ?
C4 S1 Pd1 116.96(9) . . ?
C27 S2 Pd1 115.35(8) . . ?
C57 P1 C45 103.10(12) . . ?
C57 P1 C51 105.66(12) . . ?
C45 P1 C51 104.54(11) . . ?
C57 P1 Pd1 117.07(8) . . ?
C45 P1 Pd1 117.76(8) . . ?
C51 P1 Pd1 107.47(8) . . ?
C25 C1 C2 120.7(2) . . ?
C25 C1 Pd1 74.36(14) . . ?
C2 C1 Pd1 102.37(15) . . ?
C25 C1 H48 119.7 . . ?
C2 C1 H48 119.7 . . ?
Pd1 C1 H48 93.2 . . ?
C22 C2 C1 118.3(2) . . ?
C22 C2 C3 125.2(2) . . ?
C1 C2 C3 116.4(2) . . ?
C17 C3 C4 120.6(2) . . ?
C17 C3 C2 121.4(2) . . ?
C4 C3 C2 118.0(2) . . ?
C3 C4 C5 118.1(2) . . ?
C3 C4 S1 124.89(19) . . ?
C5 C4 S1 116.8(2) . . ?
C15 C5 C4 119.4(2) . . ?
C15 C5 C6 119.8(2) . . ?
C4 C5 C6 120.6(2) . . ?
C7 C6 C11 120.1(3) . . ?
C7 C6 C5 120.7(2) . . ?
C11 C6 C5 119.2(2) . . ?
C8 C7 C6 118.8(3) . . ?
C8 C7 C14 120.2(3) . . ?
C6 C7 C14 121.0(3) . . ?
C9 C8 C7 122.2(3) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 C10 118.6(3) . . ?
C8 C9 C13 121.5(3) . . ?
C10 C9 C13 119.9(3) . . ?
C9 C10 C11 121.2(3) . . ?
C9 C10 H4 119.4 . . ?
C11 C10 H4 119.4 . . ?
C10 C11 C6 119.2(3) . . ?
C10 C11 C12 120.2(3) . . ?
C6 C11 C12 120.6(2) . . ?
C11 C12 H3 109.5 . . ?
C11 C12 H1 109.5 . . ?
H3 C12 H1 109.5 . . ?
C11 C12 H2 109.5 . . ?
H3 C12 H2 109.5 . . ?
H1 C12 H2 109.5 . . ?
C9 C13 H6 109.5 . . ?
C9 C13 H7 109.5 . . ?
H6 C13 H7 109.5 . . ?
C9 C13 H5 109.5 . . ?
H6 C13 H5 109.5 . . ?
H7 C13 H5 109.5 . . ?
C7 C14 H9 109.5 . . ?
C7 C14 H11 109.5 . . ?
H9 C14 H11 109.5 . . ?
C7 C14 H10 109.5 . . ?
H9 C14 H10 109.5 . . ?
H11 C14 H10 109.5 . . ?
C5 C15 C16 123.2(2) . . ?
C5 C15 H22 118.4 . . ?
C16 C15 H22 118.4 . . ?
C17 C16 C15 116.6(2) . . ?
C17 C16 C18 121.6(2) . . ?
C15 C16 C18 121.7(2) . . ?
C16 C17 C3 121.5(2) . . ?
C16 C17 H12 119.3 . . ?
C3 C17 H12 119.3 . . ?
C20 C18 C21 109.9(3) . . ?
C20 C18 C16 111.7(2) . . ?
C21 C18 C16 109.9(2) . . ?
C20 C18 C19 106.7(3) . . ?
C21 C18 C19 107.2(3) . . ?
C16 C18 C19 111.3(2) . . ?
C18 C19 H13 109.5 . . ?
C18 C19 H15 109.5 . . ?
H13 C19 H15 109.5 . . ?
C18 C19 H14 109.5 . . ?
H13 C19 H14 109.5 . . ?
H15 C19 H14 109.5 . . ?
C18 C20 H16 109.5 . . ?
C18 C20 H18 109.5 . . ?
H16 C20 H18 109.5 . . ?
C18 C20 H17 109.5 . . ?
H16 C20 H17 109.5 . . ?
H18 C20 H17 109.5 . . ?
C18 C21 H21 109.5 . . ?
C18 C21 H20 109.5 . . ?
H21 C21 H20 109.5 . . ?
C18 C21 H19 109.5 . . ?
H21 C21 H19 109.5 . . ?
H20 C21 H19 109.5 . . ?
C2 C22 C23 120.5(2) . . ?
C2 C22 H47 119.8 . . ?
C23 C22 H47 119.8 . . ?
C24 C23 C22 121.3(2) . . ?
C24 C23 H46 119.3 . . ?
C22 C23 H46 119.3 . . ?
C23 C24 C25 118.6(2) . . ?
C23 C24 C26 122.9(2) . . ?
C25 C24 C26 118.2(2) . . ?
C1 C25 C24 120.0(2) . . ?
C1 C25 Pd1 72.32(14) . . ?
C24 C25 Pd1 101.69(15) . . ?
C1 C25 H23 120.0 . . ?
C24 C25 H23 120.0 . . ?
Pd1 C25 H23 95.8 . . ?
C31 C26 C27 120.4(2) . . ?
C31 C26 C24 120.9(2) . . ?
C27 C26 C24 118.6(2) . . ?
C28 C27 C26 118.0(2) . . ?
C28 C27 S2 115.46(18) . . ?
C26 C27 S2 126.51(18) . . ?
C29 C28 C27 119.8(2) . . ?
C29 C28 C36 118.7(2) . . ?
C27 C28 C36 121.5(2) . . ?
C28 C29 C30 123.3(2) . . ?
C28 C29 H34 118.4 . . ?
C30 C29 H34 118.4 . . ?
C31 C30 C29 116.4(2) . . ?
C31 C30 C32 123.9(2) . . ?
C29 C30 C32 119.6(2) . . ?
C30 C31 C26 122.1(2) . . ?
C30 C31 H24 118.9 . . ?
C26 C31 H24 118.9 . . ?
C30 C32 C35 112.5(2) . . ?
C30 C32 C34 108.0(2) . . ?
C35 C32 C34 108.6(2) . . ?
C30 C32 C33 110.3(2) . . ?
C35 C32 C33 108.4(2) . . ?
C34 C32 C33 109.0(2) . . ?
C32 C33 H25 109.5 . . ?
C32 C33 H26 109.5 . . ?
H25 C33 H26 109.5 . . ?
C32 C33 H27 109.5 . . ?
H25 C33 H27 109.5 . . ?
H26 C33 H27 109.5 . . ?
C32 C34 H30 109.5 . . ?
C32 C34 H29 109.5 . . ?
H30 C34 H29 109.5 . . ?
C32 C34 H28 109.5 . . ?
H30 C34 H28 109.5 . . ?
H29 C34 H28 109.5 . . ?
C32 C35 H31 109.5 . . ?
C32 C35 H32 109.5 . . ?
H31 C35 H32 109.5 . . ?
C32 C35 H33 109.5 . . ?
H31 C35 H33 109.5 . . ?
H32 C35 H33 109.5 . . ?
C43 C36 C37 120.2(2) . . ?
C43 C36 C28 120.6(2) . . ?
C37 C36 C28 119.2(2) . . ?
C39 C37 C36 119.3(2) . . ?
C39 C37 C38 120.1(2) . . ?
C36 C37 C38 120.6(2) . . ?
C37 C38 H36 109.5 . . ?
C37 C38 H35 109.5 . . ?
H36 C38 H35 109.5 . . ?
C37 C38 H37 109.5 . . ?
H36 C38 H37 109.5 . . ?
H35 C38 H37 109.5 . . ?
C40 C39 C37 121.3(3) . . ?
C40 C39 H38 119.3 . . ?
C37 C39 H38 119.3 . . ?
C39 C40 C42 118.4(2) . . ?
C39 C40 C41 120.2(3) . . ?
C42 C40 C41 121.4(3) . . ?
C40 C41 H39 109.5 . . ?
C40 C41 H41 109.5 . . ?
H39 C41 H41 109.5 . . ?
C40 C41 H40 109.5 . . ?
H39 C41 H40 109.5 . . ?
H41 C41 H40 109.5 . . ?
C40 C42 C43 121.8(2) . . ?
C40 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C42 C43 C36 118.9(2) . . ?
C42 C43 C44 120.6(2) . . ?
C36 C43 C44 120.5(2) . . ?
C43 C44 H43 109.5 . . ?
C43 C44 H44 109.5 . . ?
H43 C44 H44 109.5 . . ?
C43 C44 H45 109.5 . . ?
H43 C44 H45 109.5 . . ?
H44 C44 H45 109.5 . . ?
C46 C45 C50 119.7(2) . . ?
C46 C45 P1 121.75(19) . . ?
C50 C45 P1 118.5(2) . . ?
C47 C46 C45 120.3(3) . . ?
C47 C46 H53 119.9 . . ?
C45 C46 H53 119.9 . . ?
C48 C47 C46 120.2(3) . . ?
C48 C47 H52 119.9 . . ?
C46 C47 H52 119.9 . . ?
C47 C48 C49 119.8(3) . . ?
C47 C48 H51 120.1 . . ?
C49 C48 H51 120.1 . . ?
C48 C49 C50 120.7(3) . . ?
C48 C49 H50 119.7 . . ?
C50 C49 H50 119.7 . . ?
C49 C50 C45 119.4(3) . . ?
C49 C50 H49 120.3 . . ?
C45 C50 H49 120.3 . . ?
C52 C51 C56 119.4(2) . . ?
C52 C51 P1 118.91(19) . . ?
C56 C51 P1 121.51(19) . . ?
C53 C52 C51 120.2(2) . . ?
C53 C52 H58 119.9 . . ?
C51 C52 H58 119.9 . . ?
C54 C53 C52 120.4(3) . . ?
C54 C53 H57 119.8 . . ?
C52 C53 H57 119.8 . . ?
C53 C54 C55 119.8(2) . . ?
C53 C54 H56 120.1 . . ?
C55 C54 H56 120.1 . . ?
C56 C55 C54 120.3(2) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C51 119.9(2) . . ?
C55 C56 H54 120.1 . . ?
C51 C56 H54 120.1 . . ?
C58 C57 C62 119.1(2) . . ?
C58 C57 P1 121.4(2) . . ?
C62 C57 P1 119.4(2) . . ?
C57 C58 C59 119.8(3) . . ?
C57 C58 H63 120.1 . . ?
C59 C58 H63 120.1 . . ?
C60 C59 C58 120.3(3) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C61 C60 C59 119.9(3) . . ?
C61 C60 H62 120.0 . . ?
C59 C60 H62 120.0 . . ?
C60 C61 C62 120.6(3) . . ?
C60 C61 H60 119.7 . . ?
C62 C61 H60 119.7 . . ?
C61 C62 C57 120.3(3) . . ?
C61 C62 H61 119.9 . . ?
C57 C62 H61 119.9 . . ?
C505 C500 C501 119.6(14) . . ?
C505 C500 H500 120.2 . . ?
C501 C500 H500 120.2 . . ?
C502 C501 C500 121.0(13) . . ?
C502 C501 H501 119.5 . . ?
C500 C501 H501 119.5 . . ?
C501 C502 C503 121.7(14) . . ?
C501 C502 H502 119.2 . . ?
C503 C502 H502 119.2 . . ?
C502 C503 C504 116.7(13) . . ?
C502 C503 H503 121.6 . . ?
C504 C503 H503 121.7 . . ?
C503 C504 C505 120.7(11) . . ?
C503 C504 H504 119.6 . . ?
C505 C504 H504 119.7 . . ?
C500 C505 C504 119.9(13) . . ?
C500 C505 H505 120.1 . . ?
C504 C505 H505 120.1 . . ?
C601 C600 C602 123.6(16) . 3_655 ?
C601 C600 H600 118.2 . . ?
C602 C600 H600 118.2 3_655 . ?
C602 C601 C600 108.8(15) . . ?
C602 C601 H601 125.6 . . ?
C600 C601 H601 125.6 . . ?
C601 C602 H602 116.7 . . ?
C600 C602 H602 116.7 3_655 . ?

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
C25 C1 C2 C22 -5.6(3) . . . . ?
Pd1 C1 C2 C22 -84.6(2) . . . . ?
C25 C1 C2 C3 171.8(2) . . . . ?
Pd1 C1 C2 C3 92.8(2) . . . . ?
C22 C2 C3 C17 -47.0(4) . . . . ?
C1 C2 C3 C17 135.8(2) . . . . ?
C22 C2 C3 C4 133.7(3) . . . . ?
C1 C2 C3 C4 -43.5(3) . . . . ?
C17 C3 C4 C5 -9.2(4) . . . . ?
C2 C3 C4 C5 170.1(2) . . . . ?
C17 C3 C4 S1 164.5(2) . . . . ?
C2 C3 C4 S1 -16.2(3) . . . . ?
Pd1 S1 C4 C3 12.7(3) . . . . ?
Pd1 S1 C4 C5 -173.55(16) . . . . ?
C3 C4 C5 C15 6.7(4) . . . . ?
S1 C4 C5 C15 -167.5(2) . . . . ?
C3 C4 C5 C6 -177.4(2) . . . . ?
S1 C4 C5 C6 8.4(3) . . . . ?
C15 C5 C6 C7 -109.1(3) . . . . ?
C4 C5 C6 C7 75.0(3) . . . . ?
C15 C5 C6 C11 72.0(3) . . . . ?
C4 C5 C6 C11 -103.9(3) . . . . ?
C11 C6 C7 C8 1.4(4) . . . . ?
C5 C6 C7 C8 -177.5(2) . . . . ?
C11 C6 C7 C14 -179.3(3) . . . . ?
C5 C6 C7 C14 1.8(4) . . . . ?
C6 C7 C8 C9 0.1(4) . . . . ?
C14 C7 C8 C9 -179.2(3) . . . . ?
C7 C8 C9 C10 -1.1(4) . . . . ?
C7 C8 C9 C13 179.3(3) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C13 C9 C10 C11 -179.8(3) . . . . ?
C9 C10 C11 C6 0.9(4) . . . . ?
C9 C10 C11 C12 179.1(3) . . . . ?
C7 C6 C11 C10 -1.9(4) . . . . ?
C5 C6 C11 C10 177.0(2) . . . . ?
C7 C6 C11 C12 179.9(2) . . . . ?
C5 C6 C11 C12 -1.2(4) . . . . ?
C4 C5 C15 C16 0.8(4) . . . . ?
C6 C5 C15 C16 -175.1(2) . . . . ?
C5 C15 C16 C17 -5.9(4) . . . . ?
C5 C15 C16 C18 176.5(2) . . . . ?
C15 C16 C17 C3 3.3(4) . . . . ?
C18 C16 C17 C3 -179.1(2) . . . . ?
C4 C3 C17 C16 4.2(4) . . . . ?
C2 C3 C17 C16 -175.1(2) . . . . ?
C17 C16 C18 C20 154.0(3) . . . . ?
C15 C16 C18 C20 -28.5(4) . . . . ?
C17 C16 C18 C21 -83.7(3) . . . . ?
C15 C16 C18 C21 93.8(3) . . . . ?
C17 C16 C18 C19 34.8(4) . . . . ?
C15 C16 C18 C19 -147.7(3) . . . . ?
C1 C2 C22 C23 7.6(4) . . . . ?
C3 C2 C22 C23 -169.6(2) . . . . ?
C2 C22 C23 C24 -2.3(4) . . . . ?
C22 C23 C24 C25 -5.1(3) . . . . ?
C22 C23 C24 C26 168.2(2) . . . . ?
C2 C1 C25 C24 -1.8(3) . . . . ?
Pd1 C1 C25 C24 93.5(2) . . . . ?
C2 C1 C25 Pd1 -95.3(2) . . . . ?
C23 C24 C25 C1 7.1(3) . . . . ?
C26 C24 C25 C1 -166.6(2) . . . . ?
C23 C24 C25 Pd1 83.3(2) . . . . ?
C26 C24 C25 Pd1 -90.4(2) . . . . ?
C23 C24 C26 C31 49.4(3) . . . . ?
C25 C24 C26 C31 -137.2(2) . . . . ?
C23 C24 C26 C27 -127.2(3) . . . . ?
C25 C24 C26 C27 46.2(3) . . . . ?
C31 C26 C27 C28 1.8(3) . . . . ?
C24 C26 C27 C28 178.5(2) . . . . ?
C31 C26 C27 S2 -175.24(19) . . . . ?
C24 C26 C27 S2 1.4(3) . . . . ?
Pd1 S2 C27 C28 -167.68(15) . . . . ?
Pd1 S2 C27 C26 9.4(2) . . . . ?
C26 C27 C28 C29 -0.8(3) . . . . ?
S2 C27 C28 C29 176.61(19) . . . . ?
C26 C27 C28 C36 -177.6(2) . . . . ?
S2 C27 C28 C36 -0.3(3) . . . . ?
C27 C28 C29 C30 -0.9(4) . . . . ?
C36 C28 C29 C30 176.1(2) . . . . ?
C28 C29 C30 C31 1.4(4) . . . . ?
C28 C29 C30 C32 -174.9(2) . . . . ?
C29 C30 C31 C26 -0.3(4) . . . . ?
C32 C30 C31 C26 175.8(2) . . . . ?
C27 C26 C31 C30 -1.3(4) . . . . ?
C24 C26 C31 C30 -177.8(2) . . . . ?
C31 C30 C32 C35 9.5(4) . . . . ?
C29 C30 C32 C35 -174.5(2) . . . . ?
C31 C30 C32 C34 -110.3(3) . . . . ?
C29 C30 C32 C34 65.8(3) . . . . ?
C31 C30 C32 C33 130.7(3) . . . . ?
C29 C30 C32 C33 -53.2(3) . . . . ?
C29 C28 C36 C43 95.3(3) . . . . ?
C27 C28 C36 C43 -87.8(3) . . . . ?
C29 C28 C36 C37 -83.3(3) . . . . ?
C27 C28 C36 C37 93.6(3) . . . . ?
C43 C36 C37 C39 -2.1(4) . . . . ?
C28 C36 C37 C39 176.4(2) . . . . ?
C43 C36 C37 C38 176.0(2) . . . . ?
C28 C36 C37 C38 -5.4(4) . . . . ?
C36 C37 C39 C40 -0.5(4) . . . . ?
C38 C37 C39 C40 -178.7(2) . . . . ?
C37 C39 C40 C42 1.7(4) . . . . ?
C37 C39 C40 C41 -179.5(3) . . . . ?
C39 C40 C42 C43 -0.4(4) . . . . ?
C41 C40 C42 C43 -179.1(3) . . . . ?
C40 C42 C43 C36 -2.2(4) . . . . ?
C40 C42 C43 C44 176.6(2) . . . . ?
C37 C36 C43 C42 3.5(4) . . . . ?
C28 C36 C43 C42 -175.1(2) . . . . ?
C37 C36 C43 C44 -175.4(2) . . . . ?
C28 C36 C43 C44 6.1(4) . . . . ?
C57 P1 C45 C46 88.9(2) . . . . ?
C51 P1 C45 C46 -21.4(2) . . . . ?
Pd1 P1 C45 C46 -140.56(19) . . . . ?
C57 P1 C45 C50 -87.6(2) . . . . ?
C51 P1 C45 C50 162.1(2) . . . . ?
Pd1 P1 C45 C50 42.9(2) . . . . ?
C50 C45 C46 C47 0.4(4) . . . . ?
P1 C45 C46 C47 -176.1(2) . . . . ?
C45 C46 C47 C48 0.0(4) . . . . ?
C46 C47 C48 C49 -0.5(5) . . . . ?
C47 C48 C49 C50 0.7(5) . . . . ?
C48 C49 C50 C45 -0.4(5) . . . . ?
C46 C45 C50 C49 -0.2(4) . . . . ?
P1 C45 C50 C49 176.4(2) . . . . ?
C57 P1 C51 C52 153.6(2) . . . . ?
C45 P1 C51 C52 -98.0(2) . . . . ?
Pd1 P1 C51 C52 27.9(2) . . . . ?
C57 P1 C51 C56 -31.5(2) . . . . ?
C45 P1 C51 C56 76.9(2) . . . . ?
Pd1 P1 C51 C56 -157.22(18) . . . . ?
C56 C51 C52 C53 -2.6(4) . . . . ?
P1 C51 C52 C53 172.5(2) . . . . ?
C51 C52 C53 C54 0.9(4) . . . . ?
C52 C53 C54 C55 1.5(4) . . . . ?
C53 C54 C55 C56 -2.3(4) . . . . ?
C54 C55 C56 C51 0.6(4) . . . . ?
C52 C51 C56 C55 1.8(4) . . . . ?
P1 C51 C56 C55 -173.12(19) . . . . ?
C45 P1 C57 C58 31.8(2) . . . . ?
C51 P1 C57 C58 141.2(2) . . . . ?
Pd1 P1 C57 C58 -99.2(2) . . . . ?
C45 P1 C57 C62 -152.3(2) . . . . ?
C51 P1 C57 C62 -42.8(2) . . . . ?
Pd1 P1 C57 C62 76.7(2) . . . . ?
C62 C57 C58 C59 0.2(4) . . . . ?
P1 C57 C58 C59 176.2(2) . . . . ?
C57 C58 C59 C60 1.2(4) . . . . ?
C58 C59 C60 C61 -1.0(5) . . . . ?
C59 C60 C61 C62 -0.8(5) . . . . ?
C60 C61 C62 C57 2.2(4) . . . . ?
C58 C57 C62 C61 -1.9(4) . . . . ?
P1 C57 C62 C61 -178.0(2) . . . . ?
C505 C500 C501 C502 5(2) . . . . ?
C500 C501 C502 C503 1.0(19) . . . . ?
C501 C502 C503 C504 -7(3) . . . . ?
C502 C503 C504 C505 7(3) . . . . ?
C501 C500 C505 C504 -5(3) . . . . ?
C503 C504 C505 C500 -1(3) . . . . ?
C602 C600 C601 C602 -11(3) 3_655 . . . ?
C600 C601 C602 C600 11(3) . . . 3_655 ?

_refine_diff_density_max         0.690
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1960797'
loop_
_audit_author_name
_audit_author_address
'Hartmut Schubert'
;Eberhard Karls Universitaet Tuebingen
Germany
;
_audit_update_record             
;
2019-10-22 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C142 H174 F6 P2 Pt2 S4'
_chemical_formula_weight         2575.16

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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 2/m'
_space_group_name_Hall           '-I 2y'

_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'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   9.8530(2)
_cell_length_b                   31.8471(6)
_cell_length_c                   20.0163(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.0630(10)
_cell_angle_gamma                90
_cell_volume                     6271.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9871
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      28.30

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             2660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.082
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_max          0.195
_exptl_absorpt_coefficient_mu    2.379
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6743
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81942
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.038
_diffrn_reflns_theta_max         28.316
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7943
_reflns_number_gt                7558
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0189P)²+5.7270P] 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         7943
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0151
_refine_ls_wR_factor_ref         0.0372
_refine_ls_wR_factor_gt          0.0365
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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
Pt1 Pt 0.46552(2) 0.000000 0.22572(2) 0.01024(2) Uani 1 2 d S T P . .
S1 S 0.45355(3) 0.07416(2) 0.21614(2) 0.01690(7) Uani 1 1 d . . . . .
P1 P 0.23222(5) 0.000000 0.22024(2) 0.01185(9) Uani 1 2 d S T P . .
C6 C 0.69805(13) 0.08960(4) 0.29359(7) 0.0136(2) Uani 1 1 d . . . . .
C1 C 0.58648(13) 0.10478(4) 0.25433(6) 0.0132(2) Uani 1 1 d . . . . .
C8 C 0.69642(12) 0.02172(4) 0.23532(6) 0.0124(2) Uani 1 1 d . . . . .
H8 H 0.682554 0.036365 0.195338 0.015 Uiso 1 1 calc R U . . .
C2 C 0.57258(13) 0.14867(4) 0.24716(7) 0.0150(2) Uani 1 1 d . . . . .
C9 C 0.75033(13) 0.02220(4) 0.35469(7) 0.0139(2) Uani 1 1 d . . . . .
H9 H 0.772526 0.036705 0.394100 0.017 Uiso 1 1 calc R U . . .
C3 C 0.66451(14) 0.17497(4) 0.28178(7) 0.0178(3) Uani 1 1 d . . . . .
H3 H 0.653156 0.203835 0.277181 0.021 Uiso 1 1 calc R U . . .
C24 C 0.15794(13) 0.04747(4) 0.18065(7) 0.0156(3) Uani 1 1 d . . . . .
H24 H 0.202268 0.070822 0.205097 0.019 Uiso 1 1 calc R U . . .
C5 C 0.78844(14) 0.11706(4) 0.32760(7) 0.0158(3) Uani 1 1 d . . . . .
H5 H 0.860640 0.106070 0.353856 0.019 Uiso 1 1 calc R U . . .
C4 C 0.77311(14) 0.16025(4) 0.32315(7) 0.0169(3) Uani 1 1 d . . . . .
C10 C 0.87376(15) 0.19133(5) 0.35699(8) 0.0217(3) Uani 1 1 d . . . . .
C30 C 0.16626(18) 0.000000 0.30480(9) 0.0147(3) Uani 1 2 d S T P . .
H30 H 0.066840 0.000000 0.299191 0.018 Uiso 1 2 calc R U P . .
C11 C 0.98447(19) 0.16915(5) 0.40060(9) 0.0331(4) Uani 1 1 d . . . . .
H11A H 0.943269 0.153746 0.435425 0.050 Uiso 1 1 calc R U . . .
H11B H 1.033556 0.150162 0.373520 0.050 Uiso 1 1 calc R U . . .
H11C H 1.045934 0.189662 0.420183 0.050 Uiso 1 1 calc R U . . .
C25 C 0.19434(15) 0.05399(5) 0.10764(7) 0.0199(3) Uani 1 1 d . . . . .
H25A H 0.290294 0.048491 0.103278 0.024 Uiso 1 1 calc R U . . .
H25B H 0.142807 0.034616 0.078769 0.024 Uiso 1 1 calc R U . . .
C14 C 0.46516(14) 0.16806(4) 0.20090(7) 0.0156(2) Uani 1 1 d . . . . .
C31 C 0.20737(16) 0.03959(5) 0.34480(7) 0.0219(3) Uani 1 1 d . . . . .
H31A H 0.305543 0.040681 0.351462 0.026 Uiso 1 1 calc R U . . .
H31B H 0.177929 0.064336 0.319758 0.026 Uiso 1 1 calc R U . . .
C15 C 0.48965(14) 0.17225(4) 0.13294(7) 0.0175(3) Uani 1 1 d . . . . .
C26 C 0.16145(16) 0.09909(5) 0.08680(8) 0.0253(3) Uani 1 1 d . . . . .
H26A H 0.182360 0.103100 0.040421 0.030 Uiso 1 1 calc R U . . .
H26B H 0.217540 0.118248 0.113946 0.030 Uiso 1 1 calc R U . . .
C16 C 0.39373(15) 0.19259(4) 0.09081(7) 0.0196(3) Uani 1 1 d . . . . .
H16 H 0.410493 0.195607 0.045779 0.024 Uiso 1 1 calc R U . . .
C32 C 0.14299(16) 0.03952(5) 0.41298(8) 0.0255(3) Uani 1 1 d . . . . .
H32A H 0.174250 0.063938 0.438348 0.031 Uiso 1 1 calc R U . . .
H32B H 0.044997 0.041509 0.406112 0.031 Uiso 1 1 calc R U . . .
C17 C 0.27377(15) 0.20852(5) 0.11403(8) 0.0213(3) Uani 1 1 d . . . . .
C29 C 0.00505(14) 0.05497(5) 0.18722(8) 0.0246(3) Uani 1 1 d . . . . .
H29A H -0.046987 0.035434 0.158874 0.030 Uiso 1 1 calc R U . . .
H29B H -0.018209 0.050408 0.233138 0.030 Uiso 1 1 calc R U . . .
C18 C 0.25113(15) 0.20387(5) 0.18159(8) 0.0235(3) Uani 1 1 d . . . . .
H18 H 0.171285 0.214341 0.197946 0.028 Uiso 1 1 calc R U . . .
C19 C 0.34505(15) 0.18389(5) 0.22550(7) 0.0207(3) Uani 1 1 d . . . . .
C21 C 0.61798(16) 0.15485(5) 0.10579(8) 0.0257(3) Uani 1 1 d . . . . .
H21A H 0.616994 0.159621 0.058410 0.039 Uiso 1 1 calc R U . . .
H21B H 0.623236 0.125239 0.114540 0.039 Uiso 1 1 calc R U . . .
H21C H 0.695395 0.168609 0.127138 0.039 Uiso 1 1 calc R U . . .
C22 C 0.17068(18) 0.23003(6) 0.06704(9) 0.0322(4) Uani 1 1 d . . . . .
H22A H 0.203031 0.257515 0.056240 0.048 Uiso 1 1 calc R U . . .
H22B H 0.085899 0.232461 0.088232 0.048 Uiso 1 1 calc R U . . .
H22C H 0.157630 0.213797 0.026802 0.048 Uiso 1 1 calc R U . . .
C12 C 0.94241(16) 0.21558(5) 0.30201(9) 0.0278(3) Uani 1 1 d . . . . .
H12A H 0.874512 0.229710 0.274129 0.042 Uiso 1 1 calc R U . . .
H12B H 1.004072 0.235876 0.322057 0.042 Uiso 1 1 calc R U . . .
H12C H 0.991694 0.196376 0.275394 0.042 Uiso 1 1 calc R U . . .
C33 C 0.1788(2) 0.000000 0.45297(10) 0.0269(5) Uani 1 2 d S T P . .
H33A H 0.129876 0.000000 0.493764 0.032 Uiso 1 2 calc R U P . .
H33B H 0.275293 0.000001 0.465389 0.032 Uiso 1 2 calc R U P . .
C28 C -0.02939(16) 0.10014(6) 0.16628(10) 0.0335(4) Uani 1 1 d . . . . .
H28A H -0.126266 0.104733 0.168948 0.040 Uiso 1 1 calc R U . . .
H28B H 0.017737 0.119459 0.196963 0.040 Uiso 1 1 calc R U . . .
C20 C 0.31671(18) 0.17885(6) 0.29821(8) 0.0331(4) Uani 1 1 d . . . . .
H20A H 0.234144 0.193295 0.307216 0.050 Uiso 1 1 calc R U . . .
H20B H 0.390609 0.190471 0.325426 0.050 Uiso 1 1 calc R U . . .
H20C H 0.307294 0.149567 0.308357 0.050 Uiso 1 1 calc R U . . .
C27 C 0.01128(17) 0.10912(6) 0.09513(9) 0.0349(4) Uani 1 1 d . . . . .
H27A H -0.005395 0.138477 0.084720 0.042 Uiso 1 1 calc R U . . .
H27B H -0.044381 0.092350 0.063868 0.042 Uiso 1 1 calc R U . . .
C13 C 0.7984(2) 0.22222(6) 0.40067(11) 0.0445(5) Uani 1 1 d . . . . .
H13A H 0.755320 0.207055 0.435161 0.067 Uiso 1 1 calc R U . . .
H13B H 0.861986 0.241972 0.420684 0.067 Uiso 1 1 calc R U . . .
H13C H 0.730800 0.236973 0.373501 0.067 Uiso 1 1 calc R U . . .
C7 C 0.71780(12) 0.04403(4) 0.29693(7) 0.0127(2) Uani 1 1 d . . . . .
C62 C 0.50200(18) 0.07272(8) 0.46525(10) 0.0460(5) Uani 1 1 d . . . . .
H62 H 0.503792 0.047349 0.442300 0.055 Uiso 0.5 1 calc R U P . .
C61 C 0.50330(19) 0.10959(9) 0.43058(9) 0.0478(6) Uani 1 1 d . . . . .
H61 H 0.505383 0.109799 0.384188 0.057 Uiso 1 1 calc R U . . .
F2 F 0.5063(2) 0.04133(7) 0.43400(12) 0.0411(5) Uani 0.5 1 d . . P . .
C60 C 0.5015(2) 0.14586(9) 0.46577(10) 0.0500(6) Uani 1 1 d . . . . .
H60 H 0.502225 0.171328 0.443058 0.060 Uiso 0.5 1 calc R U P . .
F1 F 0.5025(3) 0.17780(8) 0.43440(14) 0.0545(7) Uani 0.5 1 d . . P . .
C52 C 0.500000 0.04410(13) 0.000000 0.0558(9) Uani 1 2 d S T P . .
H52 H 0.499999 0.073300 0.000001 0.067 Uiso 1 2 calc R U P . .
C51 C 0.6012(2) 0.02177(8) 0.03307(11) 0.0558(6) Uani 1 1 d . . . . .
H51 H 0.671462 0.036075 0.056056 0.067 Uiso 0.5 1 calc R U P . .
F5 F 0.6958(3) 0.04181(9) 0.06286(13) 0.0554(7) Uani 0.5 1 d . . P . .


_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 P1 2.2955(4) . ?
Pt1 S1 2.3719(3) 6 ?
Pt1 S1 2.3719(3) . ?
Pt1 C8 2.3758(12) 6 ?
Pt1 C8 2.3758(12) . ?
S1 C1 1.7730(13) . ?
P1 C24 1.8404(14) 6 ?
P1 C24 1.8405(14) . ?
P1 C30 1.8452(19) . ?
C6 C5 1.3990(18) . ?
C6 C1 1.4027(18) . ?
C6 C7 1.4653(18) . ?
C1 C2 1.4109(18) . ?
C8 C8 1.384(3) 6 ?
C8 C7 1.4291(18) . ?
C8 H8 0.9300 . ?
C2 C3 1.3912(19) . ?
C2 C14 1.5014(18) . ?
C9 C7 1.3722(18) . ?
C9 C9 1.414(3) 6 ?
C9 H9 0.9300 . ?
C3 C4 1.398(2) . ?
C3 H3 0.9300 . ?
C24 C25 1.5374(19) . ?
C24 C29 1.5378(18) . ?
C24 H24 0.9800 . ?
C5 C4 1.3860(19) . ?
C5 H5 0.9300 . ?
C4 C10 1.5329(19) . ?
C10 C12 1.531(2) . ?
C10 C11 1.533(2) . ?
C10 C13 1.534(2) . ?
C30 C31 1.5363(17) 6 ?
C30 C31 1.5363(18) . ?
C30 H30 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C25 C26 1.526(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C14 C19 1.3998(19) . ?
C14 C15 1.4006(19) . ?
C31 C32 1.535(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C15 C16 1.392(2) . ?
C15 C21 1.5082(19) . ?
C26 C27 1.532(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C16 C17 1.389(2) . ?
C16 H16 0.9300 . ?
C32 C33 1.523(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C17 C18 1.390(2) . ?
C17 C22 1.511(2) . ?
C29 C28 1.531(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C18 C19 1.395(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.505(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C28 C27 1.527(2) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C62 C61 1.365(3) . ?
C62 C62 1.394(4) 2_656 ?
C62 H62 0.9300 . ?
C61 C60 1.353(3) . ?
C61 H61 0.9300 . ?
C60 C60 1.372(4) 2_656 ?
C60 H60 0.9300 . ?
C52 C51 1.366(3) . ?
C52 C51 1.366(3) 2_655 ?
C52 H52 0.9300 . ?
C51 C51 1.387(5) 6 ?
C51 H51 0.9300 . ?

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 Pt1 S1 87.180(8) . 6 ?
P1 Pt1 S1 87.180(8) . . ?
S1 Pt1 S1 169.371(17) 6 . ?
P1 Pt1 C8 162.95(3) . 6 ?
S1 Pt1 C8 76.11(3) 6 6 ?
S1 Pt1 C8 109.86(3) . 6 ?
P1 Pt1 C8 162.95(3) . . ?
S1 Pt1 C8 109.86(3) 6 . ?
S1 Pt1 C8 76.11(3) . . ?
C8 Pt1 C8 33.86(6) 6 . ?
C1 S1 Pt1 118.71(4) . . ?
C24 P1 C24 110.46(9) 6 . ?
C24 P1 C30 104.10(5) 6 . ?
C24 P1 C30 104.10(5) . . ?
C24 P1 Pt1 113.25(4) 6 . ?
C24 P1 Pt1 113.25(4) . . ?
C30 P1 Pt1 110.92(6) . . ?
C5 C6 C1 121.10(12) . . ?
C5 C6 C7 121.17(12) . . ?
C1 C6 C7 117.73(12) . . ?
C6 C1 C2 117.87(12) . . ?
C6 C1 S1 126.20(10) . . ?
C2 C1 S1 115.82(10) . . ?
C8 C8 C7 119.81(7) 6 . ?
C8 C8 Pt1 73.07(3) 6 . ?
C7 C8 Pt1 108.11(8) . . ?
C8 C8 H8 120.1 6 . ?
C7 C8 H8 120.1 . . ?
Pt1 C8 H8 88.9 . . ?
C3 C2 C1 119.26(12) . . ?
C3 C2 C14 118.57(12) . . ?
C1 C2 C14 122.12(12) . . ?
C7 C9 C9 120.43(8) . 6 ?
C7 C9 H9 119.8 . . ?
C9 C9 H9 119.8 6 . ?
C2 C3 C4 123.39(13) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C25 C24 C29 109.86(11) . . ?
C25 C24 P1 114.37(10) . . ?
C29 C24 P1 117.36(10) . . ?
C25 C24 H24 104.6 . . ?
C29 C24 H24 104.6 . . ?
P1 C24 H24 104.6 . . ?
C4 C5 C6 121.66(13) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C4 C3 116.62(12) . . ?
C5 C4 C10 123.13(13) . . ?
C3 C4 C10 120.11(12) . . ?
C12 C10 C11 108.27(13) . . ?
C12 C10 C4 107.97(12) . . ?
C11 C10 C4 112.22(12) . . ?
C12 C10 C13 109.38(14) . . ?
C11 C10 C13 108.80(15) . . ?
C4 C10 C13 110.16(13) . . ?
C31 C30 C31 110.31(16) 6 . ?
C31 C30 P1 112.46(9) 6 . ?
C31 C30 P1 112.46(9) . . ?
C31 C30 H30 107.1 6 . ?
C31 C30 H30 107.1 . . ?
P1 C30 H30 107.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C26 C25 C24 109.27(12) . . ?
C26 C25 H25A 109.8 . . ?
C24 C25 H25A 109.8 . . ?
C26 C25 H25B 109.8 . . ?
C24 C25 H25B 109.8 . . ?
H25A C25 H25B 108.3 . . ?
C19 C14 C15 120.00(13) . . ?
C19 C14 C2 120.84(12) . . ?
C15 C14 C2 119.07(12) . . ?
C32 C31 C30 110.61(13) . . ?
C32 C31 H31A 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C16 C15 C14 119.08(13) . . ?
C16 C15 C21 120.52(13) . . ?
C14 C15 C21 120.41(12) . . ?
C25 C26 C27 111.03(13) . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C17 C16 C15 121.97(13) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C33 C32 C31 111.93(14) . . ?
C33 C32 H32A 109.2 . . ?
C31 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C16 C17 C18 118.05(13) . . ?
C16 C17 C22 120.87(14) . . ?
C18 C17 C22 121.08(14) . . ?
C28 C29 C24 109.04(12) . . ?
C28 C29 H29A 109.9 . . ?
C24 C29 H29A 109.9 . . ?
C28 C29 H29B 109.9 . . ?
C24 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
C17 C18 C19 121.72(13) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C14 119.17(13) . . ?
C18 C19 C20 120.44(13) . . ?
C14 C19 C20 120.37(13) . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C32 C33 C32 111.48(17) . 6 ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33A 109.3 6 . ?
C32 C33 H33B 109.3 . . ?
C32 C33 H33B 109.3 6 . ?
H33A C33 H33B 108.0 . . ?
C27 C28 C29 111.46(15) . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C28 C27 C26 111.45(13) . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C7 C8 119.50(12) . . ?
C9 C7 C6 124.38(12) . . ?
C8 C7 C6 116.09(12) . . ?
C61 C62 C62 120.61(12) . 2_656 ?
C61 C62 H62 119.7 . . ?
C62 C62 H62 119.7 2_656 . ?
C60 C61 C62 117.98(18) . . ?
C60 C61 H61 121.0 . . ?
C62 C61 H61 121.0 . . ?
C61 C60 C60 121.41(13) . 2_656 ?
C61 C60 H60 119.3 . . ?
C60 C60 H60 119.3 2_656 . ?
C51 C52 C51 117.3(4) . 2_655 ?
C51 C52 H52 121.4 . . ?
C51 C52 H52 121.4 2_655 . ?
C52 C51 C51 121.36(19) . 6 ?
C52 C51 H51 119.3 . . ?
C51 C51 H51 119.3 6 . ?

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
C5 C6 C1 C2 3.50(19) . . . . ?
C7 C6 C1 C2 -175.60(12) . . . . ?
C5 C6 C1 S1 -172.49(10) . . . . ?
C7 C6 C1 S1 8.40(18) . . . . ?
Pt1 S1 C1 C6 -3.47(14) . . . . ?
Pt1 S1 C1 C2 -179.54(8) . . . . ?
C6 C1 C2 C3 -3.47(19) . . . . ?
S1 C1 C2 C3 172.94(10) . . . . ?
C6 C1 C2 C14 173.78(12) . . . . ?
S1 C1 C2 C14 -9.81(17) . . . . ?
C1 C2 C3 C4 1.1(2) . . . . ?
C14 C2 C3 C4 -176.26(13) . . . . ?
C24 P1 C24 C25 -66.88(13) 6 . . . ?
C30 P1 C24 C25 -178.09(10) . . . . ?
Pt1 P1 C24 C25 61.35(11) . . . . ?
C24 P1 C24 C29 63.98(14) 6 . . . ?
C30 P1 C24 C29 -47.22(13) . . . . ?
Pt1 P1 C24 C29 -167.79(10) . . . . ?
C1 C6 C5 C4 -1.1(2) . . . . ?
C7 C6 C5 C4 178.00(13) . . . . ?
C6 C5 C4 C3 -1.4(2) . . . . ?
C6 C5 C4 C10 -177.03(13) . . . . ?
C2 C3 C4 C5 1.4(2) . . . . ?
C2 C3 C4 C10 177.16(13) . . . . ?
C5 C4 C10 C12 114.27(15) . . . . ?
C3 C4 C10 C12 -61.24(17) . . . . ?
C5 C4 C10 C11 -5.0(2) . . . . ?
C3 C4 C10 C11 179.52(14) . . . . ?
C5 C4 C10 C13 -126.35(17) . . . . ?
C3 C4 C10 C13 58.14(19) . . . . ?
C24 P1 C30 C31 59.49(13) 6 . . 6 ?
C24 P1 C30 C31 175.25(11) . . . 6 ?
Pt1 P1 C30 C31 -62.63(11) . . . 6 ?
C24 P1 C30 C31 -175.25(11) 6 . . . ?
C24 P1 C30 C31 -59.49(13) . . . . ?
Pt1 P1 C30 C31 62.63(11) . . . . ?
C29 C24 C25 C26 61.05(15) . . . . ?
P1 C24 C25 C26 -164.52(10) . . . . ?
C3 C2 C14 C19 -82.61(17) . . . . ?
C1 C2 C14 C19 100.12(16) . . . . ?
C3 C2 C14 C15 93.94(16) . . . . ?
C1 C2 C14 C15 -83.33(17) . . . . ?
C31 C30 C31 C32 -57.1(2) 6 . . . ?
P1 C30 C31 C32 176.46(11) . . . . ?
C19 C14 C15 C16 0.6(2) . . . . ?
C2 C14 C15 C16 -176.03(13) . . . . ?
C19 C14 C15 C21 -179.27(14) . . . . ?
C2 C14 C15 C21 4.2(2) . . . . ?
C24 C25 C26 C27 -57.79(17) . . . . ?
C14 C15 C16 C17 -0.6(2) . . . . ?
C21 C15 C16 C17 179.19(14) . . . . ?
C30 C31 C32 C33 55.76(18) . . . . ?
C15 C16 C17 C18 0.3(2) . . . . ?
C15 C16 C17 C22 -179.32(15) . . . . ?
C25 C24 C29 C28 -60.46(17) . . . . ?
P1 C24 C29 C28 166.63(12) . . . . ?
C16 C17 C18 C19 0.0(2) . . . . ?
C22 C17 C18 C19 179.68(15) . . . . ?
C17 C18 C19 C14 -0.1(2) . . . . ?
C17 C18 C19 C20 -179.19(16) . . . . ?
C15 C14 C19 C18 -0.2(2) . . . . ?
C2 C14 C19 C18 176.32(14) . . . . ?
C15 C14 C19 C20 178.90(15) . . . . ?
C2 C14 C19 C20 -4.6(2) . . . . ?
C31 C32 C33 C32 -54.0(2) . . . 6 ?
C24 C29 C28 C27 57.15(19) . . . . ?
C29 C28 C27 C26 -54.6(2) . . . . ?
C25 C26 C27 C28 54.9(2) . . . . ?
C9 C9 C7 C8 -5.91(14) 6 . . . ?
C9 C9 C7 C6 171.84(9) 6 . . . ?
C8 C8 C7 C9 5.88(14) 6 . . . ?
Pt1 C8 C7 C9 86.34(12) . . . . ?
C8 C8 C7 C6 -172.05(8) 6 . . . ?
Pt1 C8 C7 C6 -91.59(11) . . . . ?
C5 C6 C7 C9 44.98(19) . . . . ?
C1 C6 C7 C9 -135.91(13) . . . . ?
C5 C6 C7 C8 -137.20(13) . . . . ?
C1 C6 C7 C8 41.91(17) . . . . ?
C62 C62 C61 C60 0.4(3) 2_656 . . . ?
C62 C61 C60 C60 0.1(4) . . . 2_656 ?
C51 C52 C51 C51 -0.003(0) 2_655 . . 6 ?

_refine_diff_density_max         0.752
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_shelx_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1960799'
loop_
_audit_author_name
_audit_author_address
'Hartmut Schubert'
;Eberhard Karls Universitaet Tuebingen
Germany
;
_audit_update_record             
;
2019-10-22 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65.50 H85 P Pd S2'
_chemical_formula_weight         1073.82

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'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.0757(3)
_cell_length_b                   16.5651(4)
_cell_length_c                   19.5789(6)
_cell_angle_alpha                108.6390(10)
_cell_angle_beta                 97.825(2)
_cell_angle_gamma                105.2480(10)
_cell_volume                     2899.46(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9520
_cell_measurement_theta_min      2.5512
_cell_measurement_theta_max      27.7916
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'translucent dark red-brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             1142
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    0.458
_shelx_estimated_absorpt_T_min   0.857
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59688
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.131
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13202
_reflns_number_gt                10703
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0426P)²+0.9489P] 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         13202
_refine_ls_number_parameters     671
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0859
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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
Pd1 Pd 0.16119(2) 0.46312(2) 0.26126(2) 0.01643(5) Uani 1 1 d . . . . .
S1 S 0.23210(5) 0.61808(3) 0.27845(3) 0.02256(12) Uani 1 1 d . . . . .
S2 S 0.07932(5) 0.31954(3) 0.26989(3) 0.02003(11) Uani 1 1 d . . . . .
P1 P -0.06443(5) 0.47096(3) 0.26170(3) 0.01739(11) Uani 1 1 d . . . . .
C1 C 0.3677(2) 0.65961(13) 0.23705(11) 0.0191(4) Uani 1 1 d . . . . .
C2 C 0.4357(2) 0.60866(13) 0.19210(12) 0.0199(4) Uani 1 1 d . . . . .
C3 C 0.5357(2) 0.64788(13) 0.15929(12) 0.0211(4) Uani 1 1 d . . . . .
H3 H 0.578790 0.611285 0.128086 0.025 Uiso 1 1 calc R U . . .
C4 C 0.5740(2) 0.73933(13) 0.17117(12) 0.0222(4) Uani 1 1 d . . . . .
C5 C 0.5066(2) 0.78933(13) 0.21665(12) 0.0221(4) Uani 1 1 d . . . . .
H5 H 0.530885 0.851884 0.225710 0.027 Uiso 1 1 calc R U . . .
C6 C 0.4053(2) 0.75250(13) 0.24958(12) 0.0208(4) Uani 1 1 d . . . . .
C7 C 0.4024(2) 0.51292(13) 0.18293(12) 0.0198(4) Uani 1 1 d . . . . .
C8 C 0.4024(2) 0.49337(13) 0.24848(12) 0.0186(4) Uani 1 1 d . . . . .
H8 H 0.435917 0.541207 0.295691 0.022 Uiso 1 1 calc R U . . .
C9 C 0.3539(2) 0.40511(13) 0.24402(11) 0.0179(4) Uani 1 1 d . . . . .
H9 H 0.354797 0.392502 0.288101 0.022 Uiso 1 1 calc R U . . .
C10 C 0.3029(2) 0.33338(13) 0.17357(12) 0.0189(4) Uani 1 1 d . . . . .
C11 C 0.3149(2) 0.35268(13) 0.11095(12) 0.0242(5) Uani 1 1 d . . . . .
H11 H 0.289215 0.304872 0.063947 0.029 Uiso 1 1 calc R U . . .
C12 C 0.3649(2) 0.44278(13) 0.11580(12) 0.0246(5) Uani 1 1 d . . . . .
H12 H 0.372705 0.454957 0.072004 0.030 Uiso 1 1 calc R U . . .
C13 C 0.2336(2) 0.24246(13) 0.17192(11) 0.0187(4) Uani 1 1 d . . . . .
C14 C 0.1369(2) 0.23307(12) 0.21637(11) 0.0182(4) Uani 1 1 d . . . . .
C15 C 0.0757(2) 0.14636(13) 0.21737(11) 0.0186(4) Uani 1 1 d . . . . .
C16 C 0.1131(2) 0.07463(13) 0.17585(11) 0.0206(4) Uani 1 1 d . . . . .
H16 H 0.072554 0.017267 0.178299 0.025 Uiso 1 1 calc R U . . .
C17 C 0.2079(2) 0.08255(13) 0.13043(11) 0.0194(4) Uani 1 1 d . . . . .
C18 C 0.2664(2) 0.16793(13) 0.12939(11) 0.0202(4) Uani 1 1 d . . . . .
H18 H 0.330579 0.175960 0.098913 0.024 Uiso 1 1 calc R U . . .
C19 C 0.3388(2) 0.81223(13) 0.29769(12) 0.0217(4) Uani 1 1 d . . . . .
C20 C 0.2190(2) 0.82667(13) 0.26574(13) 0.0247(5) Uani 1 1 d . . . . .
C21 C 0.1619(2) 0.88503(14) 0.31132(13) 0.0272(5) Uani 1 1 d . . . . .
H21 H 0.081803 0.896144 0.289525 0.033 Uiso 1 1 calc R U . . .
C22 C 0.2178(2) 0.92729(13) 0.38709(13) 0.0255(5) Uani 1 1 d . . . . .
C23 C 0.3376(2) 0.91187(13) 0.41746(13) 0.0248(5) Uani 1 1 d . . . . .
H23 H 0.378895 0.941366 0.469283 0.030 Uiso 1 1 calc R U . . .
C24 C 0.3984(2) 0.85463(13) 0.37415(12) 0.0231(5) Uani 1 1 d . . . . .
C25 C -0.0282(2) 0.12982(12) 0.26319(12) 0.0192(4) Uani 1 1 d . . . . .
C26 C 0.0194(2) 0.13492(13) 0.33543(12) 0.0220(4) Uani 1 1 d . . . . .
C27 C -0.0800(2) 0.11392(14) 0.37533(12) 0.0254(5) Uani 1 1 d . . . . .
H27 H -0.048048 0.117293 0.424417 0.030 Uiso 1 1 calc R U . . .
C28 C -0.2246(2) 0.08817(13) 0.34533(13) 0.0260(5) Uani 1 1 d . . . . .
C29 C -0.2689(2) 0.08480(14) 0.27450(13) 0.0264(5) Uani 1 1 d . . . . .
H29 H -0.367451 0.068030 0.253663 0.032 Uiso 1 1 calc R U . . .
C30 C -0.1734(2) 0.10525(13) 0.23250(12) 0.0230(4) Uani 1 1 d . . . . .
C31 C 0.6898(2) 0.78600(13) 0.13991(12) 0.0228(4) Uani 1 1 d . . . . .
C32 C 0.2479(2) 0.00066(13) 0.08872(12) 0.0222(4) Uani 1 1 d . . . . .
C33 C 0.1492(3) 0.77657(15) 0.18433(14) 0.0332(5) Uani 1 1 d . . . . .
H33A H 0.219425 0.786247 0.155193 0.050 Uiso 1 1 calc R U . . .
H33B H 0.072681 0.798810 0.170452 0.050 Uiso 1 1 calc R U . . .
H33C H 0.110047 0.712026 0.174339 0.050 Uiso 1 1 calc R U . . .
C34 C 0.1471(3) 0.98439(15) 0.43605(14) 0.0332(5) Uani 1 1 d . . . . .
H34A H 0.065692 0.988283 0.405181 0.050 Uiso 1 1 calc R U . . .
H34B H 0.215006 1.045010 0.463825 0.050 Uiso 1 1 calc R U . . .
H34C H 0.114807 0.956915 0.470924 0.050 Uiso 1 1 calc R U . . .
C35 C 0.5240(2) 0.83587(15) 0.40950(14) 0.0306(5) Uani 1 1 d . . . . .
H35A H 0.548252 0.868404 0.463387 0.046 Uiso 1 1 calc R U . . .
H35B H 0.605138 0.856017 0.389504 0.046 Uiso 1 1 calc R U . . .
H35C H 0.500021 0.771021 0.398533 0.046 Uiso 1 1 calc R U . . .
C36 C 0.1763(2) 0.16345(16) 0.36913(13) 0.0320(5) Uani 1 1 d . . . . .
H36A H 0.192247 0.176095 0.422554 0.048 Uiso 1 1 calc R U . . .
H36B H 0.225616 0.217852 0.361065 0.048 Uiso 1 1 calc R U . . .
H36C H 0.212978 0.114912 0.345617 0.048 Uiso 1 1 calc R U . . .
C37 C -0.3304(3) 0.06681(17) 0.39003(15) 0.0383(6) Uani 1 1 d . . . . .
H37A H -0.426674 0.043495 0.358369 0.057 Uiso 1 1 calc R U . . .
H37B H -0.319989 0.121720 0.431911 0.057 Uiso 1 1 calc R U . . .
H37C H -0.313229 0.021345 0.408803 0.057 Uiso 1 1 calc R U . . .
C38 C -0.2251(3) 0.10193(17) 0.15575(13) 0.0338(6) Uani 1 1 d . . . . .
H38A H -0.328802 0.084344 0.143539 0.051 Uiso 1 1 calc R U . . .
H38B H -0.195534 0.057747 0.119917 0.051 Uiso 1 1 calc R U . . .
H38C H -0.184885 0.161526 0.153670 0.051 Uiso 1 1 calc R U . . .
C39 C 0.6290(3) 0.82985(18) 0.09061(15) 0.0393(6) Uani 1 1 d . . . . .
H39A H 0.587775 0.872793 0.119432 0.059 Uiso 1 1 calc R U . . .
H39B H 0.555542 0.783146 0.048021 0.059 Uiso 1 1 calc R U . . .
H39C H 0.705037 0.861603 0.072890 0.059 Uiso 1 1 calc R U . . .
C40 C 0.8070(2) 0.85976(14) 0.20491(13) 0.0275(5) Uani 1 1 d . . . . .
H40A H 0.883064 0.888955 0.185800 0.041 Uiso 1 1 calc R U . . .
H40B H 0.844970 0.832889 0.237637 0.041 Uiso 1 1 calc R U . . .
H40C H 0.767889 0.904642 0.232891 0.041 Uiso 1 1 calc R U . . .
C41 C 0.7554(3) 0.72004(15) 0.09493(13) 0.0315(5) Uani 1 1 d . . . . .
H41A H 0.828230 0.751942 0.075590 0.047 Uiso 1 1 calc R U . . .
H41B H 0.681608 0.671719 0.053442 0.047 Uiso 1 1 calc R U . . .
H41C H 0.798562 0.694114 0.126874 0.047 Uiso 1 1 calc R U . . .
C42 C 0.3513(2) 0.02253(15) 0.04200(13) 0.0295(5) Uani 1 1 d . . . . .
H42A H 0.307932 0.042746 0.005446 0.044 Uiso 1 1 calc R U . . .
H42B H 0.374158 -0.031503 0.016188 0.044 Uiso 1 1 calc R U . . .
H42C H 0.438310 0.070406 0.074344 0.044 Uiso 1 1 calc R U . . .
C43 C 0.3208(3) -0.02900(16) 0.14613(14) 0.0349(6) Uani 1 1 d . . . . .
H43A H 0.347537 -0.081403 0.120389 0.052 Uiso 1 1 calc R U . . .
H43B H 0.255440 -0.045079 0.176060 0.052 Uiso 1 1 calc R U . . .
H43C H 0.405881 0.020554 0.178558 0.052 Uiso 1 1 calc R U . . .
C44 C 0.1142(2) -0.07678(14) 0.03785(14) 0.0318(5) Uani 1 1 d . . . . .
H44A H 0.068343 -0.057826 0.001075 0.048 Uiso 1 1 calc R U . . .
H44B H 0.048419 -0.092433 0.067730 0.048 Uiso 1 1 calc R U . . .
H44C H 0.140446 -0.129462 0.012310 0.048 Uiso 1 1 calc R U . . .
C45 C -0.0700(2) 0.58484(13) 0.31072(11) 0.0186(4) Uani 1 1 d . . . . .
H45 H -0.018772 0.623208 0.285874 0.022 Uiso 1 1 calc R U . . .
C46 C -0.2176(2) 0.59546(14) 0.30411(13) 0.0247(5) Uani 1 1 d . . . . .
H46A H -0.271160 0.567014 0.251472 0.030 Uiso 1 1 calc R U . . .
H46B H -0.270717 0.565005 0.332878 0.030 Uiso 1 1 calc R U . . .
C47 C -0.2022(2) 0.69573(14) 0.33389(14) 0.0300(5) Uani 1 1 d . . . . .
H47A H -0.156281 0.724633 0.302179 0.036 Uiso 1 1 calc R U . . .
H47B H -0.297374 0.702287 0.331367 0.036 Uiso 1 1 calc R U . . .
C48 C -0.1144(2) 0.74333(15) 0.41371(14) 0.0315(5) Uani 1 1 d . . . . .
H48A H -0.166757 0.720266 0.446525 0.038 Uiso 1 1 calc R U . . .
H48B H -0.099819 0.808720 0.429542 0.038 Uiso 1 1 calc R U . . .
C49 C 0.0294(2) 0.72860(14) 0.42196(13) 0.0258(5) Uani 1 1 d . . . . .
H49A H 0.086659 0.758421 0.394174 0.031 Uiso 1 1 calc R U . . .
H49B H 0.080708 0.756417 0.474990 0.031 Uiso 1 1 calc R U . . .
C50 C 0.0121(2) 0.62848(13) 0.39280(11) 0.0215(4) Uani 1 1 d . . . . .
H50A H -0.040134 0.598964 0.422384 0.026 Uiso 1 1 calc R U . . .
H50B H 0.106443 0.620470 0.397557 0.026 Uiso 1 1 calc R U . . .
C51 C -0.1744(2) 0.38966(14) 0.29425(12) 0.0225(4) Uani 1 1 d . . . . .
H51 H -0.158267 0.331488 0.268838 0.027 Uiso 1 1 calc R U . . .
C52 C -0.1231(3) 0.41080(14) 0.37752(13) 0.0284(5) Uani 1 1 d . . . . .
H52A H -0.018764 0.425950 0.390825 0.034 Uiso 1 1 calc R U . . .
H52B H -0.147402 0.463425 0.406811 0.034 Uiso 1 1 calc R U . . .
C53 C -0.1935(3) 0.32877(16) 0.39588(14) 0.0353(6) Uani 1 1 d . . . . .
H53A H -0.162568 0.277721 0.369708 0.042 Uiso 1 1 calc R U . . .
H53B H -0.163376 0.343476 0.449931 0.042 Uiso 1 1 calc R U . . .
C54 C -0.3548(3) 0.30133(17) 0.37257(16) 0.0437(7) Uani 1 1 d . . . . .
H54A H -0.397640 0.245624 0.381385 0.052 Uiso 1 1 calc R U . . .
H54B H -0.386279 0.349406 0.403644 0.052 Uiso 1 1 calc R U . . .
C55 C -0.4070(2) 0.28521(16) 0.29147(16) 0.0382(6) Uani 1 1 d . . . . .
H55A H -0.511065 0.271792 0.279700 0.046 Uiso 1 1 calc R U . . .
H55B H -0.386211 0.232190 0.260081 0.046 Uiso 1 1 calc R U . . .
C56 C -0.3362(2) 0.36766(16) 0.27336(16) 0.0364(6) Uani 1 1 d . . . . .
H56A H -0.362372 0.419937 0.301746 0.044 Uiso 1 1 calc R U . . .
H56B H -0.368984 0.354545 0.219750 0.044 Uiso 1 1 calc R U . . .
C57 C -0.1589(2) 0.43980(14) 0.16434(12) 0.0240(5) Uani 1 1 d . . . . .
H57 H -0.259378 0.436592 0.164374 0.029 Uiso 1 1 calc R U . . .
C58 C -0.1618(3) 0.34628(16) 0.11521(14) 0.0395(6) Uani 1 1 d . . . . .
H58A H -0.203132 0.301516 0.136526 0.047 Uiso 1 1 calc R U . . .
H58B H -0.063963 0.346704 0.113324 0.047 Uiso 1 1 calc R U . . .
C59 C -0.2507(4) 0.31972(18) 0.03631(15) 0.0534(8) Uani 1 1 d . . . . .
H59A H -0.249680 0.259942 0.004631 0.064 Uiso 1 1 calc R U . . .
H59B H -0.350174 0.314803 0.038087 0.064 Uiso 1 1 calc R U . . .
C60 C -0.1944(4) 0.3882(2) 0.00220(15) 0.0526(8) Uani 1 1 d . . . . .
H60A H -0.098326 0.389089 -0.004137 0.063 Uiso 1 1 calc R U . . .
H60B H -0.256719 0.370716 -0.047427 0.063 Uiso 1 1 calc R U . . .
C61 C -0.1886(3) 0.48114(18) 0.05123(14) 0.0426(6) Uani 1 1 d . . . . .
H61A H -0.286036 0.481618 0.053197 0.051 Uiso 1 1 calc R U . . .
H61B H -0.146856 0.525346 0.029485 0.051 Uiso 1 1 calc R U . . .
C62 C -0.1000(3) 0.50923(16) 0.13029(13) 0.0325(5) Uani 1 1 d . . . . .
H62A H -0.101672 0.569052 0.161476 0.039 Uiso 1 1 calc R U . . .
H62B H -0.000344 0.514130 0.129029 0.039 Uiso 1 1 calc R U . . .
C100 C 0.5059(8) 0.4454(5) 0.5149(4) 0.0345(12) Uani 0.5 1 d . . P A -1
C101 C 0.3973(8) 0.4547(6) 0.4686(4) 0.0376(14) Uani 0.5 1 d . . P A -1
H101 H 0.306708 0.409501 0.450648 0.045 Uiso 0.5 1 calc R U P A -1
C102 C 0.4208(11) 0.5292(6) 0.4487(4) 0.0464(15) Uani 0.5 1 d . . P A -1
H102 H 0.346314 0.534701 0.416994 0.056 Uiso 0.5 1 calc R U P A -1
C103 C 0.5523(8) 0.5960(5) 0.4747(4) 0.0471(15) Uani 0.5 1 d . . P A -1
H103 H 0.567922 0.647130 0.460875 0.057 Uiso 0.5 1 calc R U P A -1
C104 C 0.6597(7) 0.5879(4) 0.5206(3) 0.0458(15) Uani 0.5 1 d . . P A -1
H104 H 0.750254 0.633122 0.538314 0.055 Uiso 0.5 1 calc R U P A -1
C105 C 0.6354(8) 0.5129(5) 0.5410(4) 0.0365(14) Uani 0.5 1 d . . P A -1
H105 H 0.709664 0.508323 0.573511 0.044 Uiso 0.5 1 calc R U P A -1
C106 C 0.4835(6) 0.3639(4) 0.5360(3) 0.0435(13) Uani 0.5 1 d . . P A -1
H10A H 0.572041 0.368400 0.567062 0.065 Uiso 0.5 1 calc R U P A -1
H10B H 0.454322 0.309420 0.490937 0.065 Uiso 0.5 1 calc R U P A -1
H10C H 0.409464 0.360884 0.563675 0.065 Uiso 0.5 1 calc R U P A -1


_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
Pd1 P1 2.3119(5) . ?
Pd1 S2 2.3724(5) . ?
Pd1 S1 2.3729(5) . ?
Pd1 C9 2.4003(19) . ?
Pd1 C8 2.4137(19) . ?
S1 C1 1.778(2) . ?
S2 C14 1.769(2) . ?
P1 C45 1.843(2) . ?
P1 C51 1.845(2) . ?
P1 C57 1.851(2) . ?
C1 C2 1.397(3) . ?
C1 C6 1.414(3) . ?
C2 C3 1.396(3) . ?
C2 C7 1.477(3) . ?
C3 C4 1.393(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(3) . ?
C4 C31 1.534(3) . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 C19 1.496(3) . ?
C7 C12 1.370(3) . ?
C7 C8 1.420(3) . ?
C8 C9 1.384(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.420(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(3) . ?
C10 C13 1.472(3) . ?
C11 C12 1.411(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.400(3) . ?
C13 C14 1.403(3) . ?
C14 C15 1.414(3) . ?
C15 C16 1.385(3) . ?
C15 C25 1.496(3) . ?
C16 C17 1.400(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(3) . ?
C17 C32 1.529(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(3) . ?
C19 C24 1.399(3) . ?
C20 C21 1.394(3) . ?
C20 C33 1.505(3) . ?
C21 C22 1.382(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(3) . ?
C22 C34 1.510(3) . ?
C23 C24 1.388(3) . ?
C23 H23 0.9500 . ?
C24 C35 1.511(3) . ?
C25 C26 1.398(3) . ?
C25 C30 1.399(3) . ?
C26 C27 1.392(3) . ?
C26 C36 1.511(3) . ?
C27 C28 1.389(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(3) . ?
C28 C37 1.511(3) . ?
C29 C30 1.392(3) . ?
C29 H29 0.9500 . ?
C30 C38 1.501(3) . ?
C31 C41 1.526(3) . ?
C31 C40 1.531(3) . ?
C31 C39 1.535(3) . ?
C32 C42 1.525(3) . ?
C32 C44 1.537(3) . ?
C32 C43 1.537(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.536(3) . ?
C45 C50 1.539(3) . ?
C45 H45 1.0000 . ?
C46 C47 1.531(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.522(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.528(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.524(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.536(3) . ?
C51 C56 1.540(3) . ?
C51 H51 1.0000 . ?
C52 C53 1.534(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.528(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.515(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.538(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.530(3) . ?
C57 C62 1.536(3) . ?
C57 H57 1.0000 . ?
C58 C59 1.537(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.518(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.512(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.534(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C100 C105 1.378(9) . ?
C100 C101 1.397(9) . ?
C100 C106 1.505(8) . ?
C101 C102 1.382(10) . ?
C101 H101 0.9500 . ?
C102 C103 1.387(11) . ?
C102 H102 0.9500 . ?
C103 C104 1.373(9) . ?
C103 H103 0.9500 . ?
C104 C105 1.395(9) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 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 Pd1 S2 87.628(18) . . ?
P1 Pd1 S1 86.817(18) . . ?
S2 Pd1 S1 167.460(19) . . ?
P1 Pd1 C9 161.86(5) . . ?
S2 Pd1 C9 76.33(5) . . ?
S1 Pd1 C9 110.55(5) . . ?
P1 Pd1 C8 162.33(5) . . ?
S2 Pd1 C8 109.50(5) . . ?
S1 Pd1 C8 77.21(5) . . ?
C9 Pd1 C8 33.41(6) . . ?
C1 S1 Pd1 118.69(7) . . ?
C14 S2 Pd1 117.74(7) . . ?
C45 P1 C51 109.94(10) . . ?
C45 P1 C57 104.75(9) . . ?
C51 P1 C57 104.82(10) . . ?
C45 P1 Pd1 114.43(6) . . ?
C51 P1 Pd1 114.33(7) . . ?
C57 P1 Pd1 107.63(7) . . ?
C2 C1 C6 117.99(18) . . ?
C2 C1 S1 126.09(14) . . ?
C6 C1 S1 115.88(16) . . ?
C3 C2 C1 121.02(18) . . ?
C3 C2 C7 121.20(19) . . ?
C1 C2 C7 117.73(18) . . ?
C4 C3 C2 121.7(2) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 116.65(19) . . ?
C5 C4 C31 120.11(17) . . ?
C3 C4 C31 123.17(19) . . ?
C4 C5 C6 123.36(18) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C5 C6 C1 119.32(19) . . ?
C5 C6 C19 119.19(17) . . ?
C1 C6 C19 121.49(18) . . ?
C12 C7 C8 118.75(18) . . ?
C12 C7 C2 124.38(19) . . ?
C8 C7 C2 116.77(18) . . ?
C9 C8 C7 120.44(19) . . ?
C9 C8 Pd1 72.76(11) . . ?
C7 C8 Pd1 105.78(13) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
Pd1 C8 H8 91.4 . . ?
C8 C9 C10 120.01(18) . . ?
C8 C9 Pd1 73.83(11) . . ?
C10 C9 Pd1 104.87(13) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
Pd1 C9 H9 91.3 . . ?
C11 C10 C9 118.86(18) . . ?
C11 C10 C13 123.68(19) . . ?
C9 C10 C13 117.40(18) . . ?
C10 C11 C12 120.7(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 120.78(19) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C18 C13 C14 120.78(17) . . ?
C18 C13 C10 121.23(18) . . ?
C14 C13 C10 117.95(18) . . ?
C13 C14 C15 117.77(18) . . ?
C13 C14 S2 126.00(14) . . ?
C15 C14 S2 116.21(15) . . ?
C16 C15 C14 119.80(18) . . ?
C16 C15 C25 118.58(17) . . ?
C14 C15 C25 121.61(18) . . ?
C15 C16 C17 123.17(18) . . ?
C15 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
C18 C17 C16 116.48(19) . . ?
C18 C17 C32 123.64(18) . . ?
C16 C17 C32 119.79(17) . . ?
C17 C18 C13 121.97(19) . . ?
C17 C18 H18 119.0 . . ?
C13 C18 H18 119.0 . . ?
C20 C19 C24 120.3(2) . . ?
C20 C19 C6 119.72(19) . . ?
C24 C19 C6 119.97(18) . . ?
C21 C20 C19 118.7(2) . . ?
C21 C20 C33 120.9(2) . . ?
C19 C20 C33 120.4(2) . . ?
C22 C21 C20 122.3(2) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C21 C22 C23 117.8(2) . . ?
C21 C22 C34 121.2(2) . . ?
C23 C22 C34 120.9(2) . . ?
C24 C23 C22 121.9(2) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C19 119.06(19) . . ?
C23 C24 C35 120.4(2) . . ?
C19 C24 C35 120.5(2) . . ?
C26 C25 C30 120.08(19) . . ?
C26 C25 C15 119.97(18) . . ?
C30 C25 C15 119.88(19) . . ?
C27 C26 C25 118.9(2) . . ?
C27 C26 C36 121.1(2) . . ?
C25 C26 C36 120.03(19) . . ?
C28 C27 C26 121.8(2) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C29 C28 C27 118.3(2) . . ?
C29 C28 C37 120.8(2) . . ?
C27 C28 C37 120.9(2) . . ?
C28 C29 C30 121.9(2) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C29 C30 C25 119.0(2) . . ?
C29 C30 C38 120.6(2) . . ?
C25 C30 C38 120.4(2) . . ?
C41 C31 C40 108.28(18) . . ?
C41 C31 C4 111.67(16) . . ?
C40 C31 C4 108.58(17) . . ?
C41 C31 C39 109.17(19) . . ?
C40 C31 C39 108.60(18) . . ?
C4 C31 C39 110.45(18) . . ?
C42 C32 C17 111.97(16) . . ?
C42 C32 C44 109.02(19) . . ?
C17 C32 C44 110.01(17) . . ?
C42 C32 C43 107.84(18) . . ?
C17 C32 C43 108.29(18) . . ?
C44 C32 C43 109.67(18) . . ?
C20 C33 H33A 109.5 . . ?
C20 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C20 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C22 C34 H34A 109.5 . . ?
C22 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C22 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C24 C35 H35A 109.5 . . ?
C24 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C24 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C26 C36 H36A 109.5 . . ?
C26 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C26 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C28 C37 H37A 109.5 . . ?
C28 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C28 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C38 H38A 109.5 . . ?
C30 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C30 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C31 C39 H39A 109.5 . . ?
C31 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C31 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C31 C40 H40A 109.5 . . ?
C31 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C31 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C31 C41 H41A 109.5 . . ?
C31 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C31 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C32 C42 H42A 109.5 . . ?
C32 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C32 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C32 C43 H43A 109.5 . . ?
C32 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C32 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C32 C44 H44A 109.5 . . ?
C32 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C32 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 109.42(17) . . ?
C46 C45 P1 116.17(14) . . ?
C50 C45 P1 114.44(13) . . ?
C46 C45 H45 105.2 . . ?
C50 C45 H45 105.2 . . ?
P1 C45 H45 105.2 . . ?
C47 C46 C45 109.50(17) . . ?
C47 C46 H46A 109.8 . . ?
C45 C46 H46A 109.8 . . ?
C47 C46 H46B 109.8 . . ?
C45 C46 H46B 109.8 . . ?
H46A C46 H46B 108.2 . . ?
C48 C47 C46 111.67(18) . . ?
C48 C47 H47A 109.3 . . ?
C46 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C46 C47 H47B 109.3 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 C49 111.47(19) . . ?
C47 C48 H48A 109.3 . . ?
C49 C48 H48A 109.3 . . ?
C47 C48 H48B 109.3 . . ?
C49 C48 H48B 109.3 . . ?
H48A C48 H48B 108.0 . . ?
C50 C49 C48 111.10(17) . . ?
C50 C49 H49A 109.4 . . ?
C48 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
C48 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C49 C50 C45 109.44(16) . . ?
C49 C50 H50A 109.8 . . ?
C45 C50 H50A 109.8 . . ?
C49 C50 H50B 109.8 . . ?
C45 C50 H50B 109.8 . . ?
H50A C50 H50B 108.2 . . ?
C52 C51 C56 110.06(19) . . ?
C52 C51 P1 113.10(14) . . ?
C56 C51 P1 117.94(15) . . ?
C52 C51 H51 104.8 . . ?
C56 C51 H51 104.8 . . ?
P1 C51 H51 104.8 . . ?
C53 C52 C51 109.68(18) . . ?
C53 C52 H52A 109.7 . . ?
C51 C52 H52A 109.7 . . ?
C53 C52 H52B 109.7 . . ?
C51 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
C54 C53 C52 110.8(2) . . ?
C54 C53 H53A 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C55 C54 C53 112.1(2) . . ?
C55 C54 H54A 109.2 . . ?
C53 C54 H54A 109.2 . . ?
C55 C54 H54B 109.2 . . ?
C53 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C54 C55 C56 111.5(2) . . ?
C54 C55 H55A 109.3 . . ?
C56 C55 H55A 109.3 . . ?
C54 C55 H55B 109.3 . . ?
C56 C55 H55B 109.3 . . ?
H55A C55 H55B 108.0 . . ?
C55 C56 C51 108.81(18) . . ?
C55 C56 H56A 109.9 . . ?
C51 C56 H56A 109.9 . . ?
C55 C56 H56B 109.9 . . ?
C51 C56 H56B 109.9 . . ?
H56A C56 H56B 108.3 . . ?
C58 C57 C62 110.1(2) . . ?
C58 C57 P1 111.44(15) . . ?
C62 C57 P1 113.63(15) . . ?
C58 C57 H57 107.1 . . ?
C62 C57 H57 107.1 . . ?
P1 C57 H57 107.1 . . ?
C57 C58 C59 109.93(19) . . ?
C57 C58 H58A 109.7 . . ?
C59 C58 H58A 109.7 . . ?
C57 C58 H58B 109.7 . . ?
C59 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
C60 C59 C58 111.7(2) . . ?
C60 C59 H59A 109.3 . . ?
C58 C59 H59A 109.3 . . ?
C60 C59 H59B 109.3 . . ?
C58 C59 H59B 109.3 . . ?
H59A C59 H59B 107.9 . . ?
C61 C60 C59 110.5(2) . . ?
C61 C60 H60A 109.6 . . ?
C59 C60 H60A 109.6 . . ?
C61 C60 H60B 109.6 . . ?
C59 C60 H60B 109.6 . . ?
H60A C60 H60B 108.1 . . ?
C60 C61 C62 111.6(2) . . ?
C60 C61 H61A 109.3 . . ?
C62 C61 H61A 109.3 . . ?
C60 C61 H61B 109.3 . . ?
C62 C61 H61B 109.3 . . ?
H61A C61 H61B 108.0 . . ?
C61 C62 C57 110.5(2) . . ?
C61 C62 H62A 109.6 . . ?
C57 C62 H62A 109.6 . . ?
C61 C62 H62B 109.6 . . ?
C57 C62 H62B 109.6 . . ?
H62A C62 H62B 108.1 . . ?
C105 C100 C101 118.3(6) . . ?
C105 C100 C106 120.4(7) . . ?
C101 C100 C106 121.3(8) . . ?
C102 C101 C100 120.4(6) . . ?
C102 C101 H101 119.8 . . ?
C100 C101 H101 119.8 . . ?
C101 C102 C103 120.5(8) . . ?
C101 C102 H102 119.7 . . ?
C103 C102 H102 119.7 . . ?
C104 C103 C102 119.6(8) . . ?
C104 C103 H103 120.2 . . ?
C102 C103 H103 120.2 . . ?
C103 C104 C105 119.8(7) . . ?
C103 C104 H104 120.1 . . ?
C105 C104 H104 120.1 . . ?
C100 C105 C104 121.4(7) . . ?
C100 C105 H105 119.3 . . ?
C104 C105 H105 119.3 . . ?
C100 C106 H10A 109.5 . . ?
C100 C106 H10B 109.5 . . ?
H10A C106 H10B 109.5 . . ?
C100 C106 H10C 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 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
Pd1 S1 C1 C2 2.3(2) . . . . ?
Pd1 S1 C1 C6 -179.82(12) . . . . ?
C6 C1 C2 C3 -1.3(3) . . . . ?
S1 C1 C2 C3 176.53(16) . . . . ?
C6 C1 C2 C7 176.34(18) . . . . ?
S1 C1 C2 C7 -5.9(3) . . . . ?
C1 C2 C3 C4 1.4(3) . . . . ?
C7 C2 C3 C4 -176.14(19) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C2 C3 C4 C31 176.24(19) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C31 C4 C5 C6 -177.11(19) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
C4 C5 C6 C19 179.99(19) . . . . ?
C2 C1 C6 C5 0.5(3) . . . . ?
S1 C1 C6 C5 -177.51(15) . . . . ?
C2 C1 C6 C19 -179.31(18) . . . . ?
S1 C1 C6 C19 2.7(3) . . . . ?
C3 C2 C7 C12 -52.5(3) . . . . ?
C1 C2 C7 C12 129.9(2) . . . . ?
C3 C2 C7 C8 131.1(2) . . . . ?
C1 C2 C7 C8 -46.5(3) . . . . ?
C12 C7 C8 C9 -5.4(3) . . . . ?
C2 C7 C8 C9 171.24(17) . . . . ?
C12 C7 C8 Pd1 -84.4(2) . . . . ?
C2 C7 C8 Pd1 92.25(17) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
Pd1 C8 C9 C10 98.11(17) . . . . ?
C7 C8 C9 Pd1 -98.51(17) . . . . ?
C8 C9 C10 C11 6.0(3) . . . . ?
Pd1 C9 C10 C11 85.6(2) . . . . ?
C8 C9 C10 C13 -171.20(17) . . . . ?
Pd1 C9 C10 C13 -91.54(17) . . . . ?
C9 C10 C11 C12 -5.8(3) . . . . ?
C13 C10 C11 C12 171.22(19) . . . . ?
C8 C7 C12 C11 5.7(3) . . . . ?
C2 C7 C12 C11 -170.7(2) . . . . ?
C10 C11 C12 C7 -0.1(3) . . . . ?
C11 C10 C13 C18 48.9(3) . . . . ?
C9 C10 C13 C18 -134.1(2) . . . . ?
C11 C10 C13 C14 -133.3(2) . . . . ?
C9 C10 C13 C14 43.7(3) . . . . ?
C18 C13 C14 C15 0.8(3) . . . . ?
C10 C13 C14 C15 -177.02(17) . . . . ?
C18 C13 C14 S2 -177.19(15) . . . . ?
C10 C13 C14 S2 5.0(3) . . . . ?
Pd1 S2 C14 C13 3.8(2) . . . . ?
Pd1 S2 C14 C15 -174.22(12) . . . . ?
C13 C14 C15 C16 0.6(3) . . . . ?
S2 C14 C15 C16 178.83(15) . . . . ?
C13 C14 C15 C25 179.86(18) . . . . ?
S2 C14 C15 C25 -1.9(3) . . . . ?
C14 C15 C16 C17 -1.6(3) . . . . ?
C25 C15 C16 C17 179.20(19) . . . . ?
C15 C16 C17 C18 1.0(3) . . . . ?
C15 C16 C17 C32 177.66(19) . . . . ?
C16 C17 C18 C13 0.6(3) . . . . ?
C32 C17 C18 C13 -176.02(19) . . . . ?
C14 C13 C18 C17 -1.4(3) . . . . ?
C10 C13 C18 C17 176.32(18) . . . . ?
C5 C6 C19 C20 87.3(2) . . . . ?
C1 C6 C19 C20 -92.8(2) . . . . ?
C5 C6 C19 C24 -91.5(2) . . . . ?
C1 C6 C19 C24 88.3(2) . . . . ?
C24 C19 C20 C21 1.0(3) . . . . ?
C6 C19 C20 C21 -177.81(18) . . . . ?
C24 C19 C20 C33 -176.07(19) . . . . ?
C6 C19 C20 C33 5.1(3) . . . . ?
C19 C20 C21 C22 -1.5(3) . . . . ?
C33 C20 C21 C22 175.5(2) . . . . ?
C20 C21 C22 C23 1.7(3) . . . . ?
C20 C21 C22 C34 -175.11(19) . . . . ?
C21 C22 C23 C24 -1.4(3) . . . . ?
C34 C22 C23 C24 175.45(19) . . . . ?
C22 C23 C24 C19 0.9(3) . . . . ?
C22 C23 C24 C35 -176.96(19) . . . . ?
C20 C19 C24 C23 -0.7(3) . . . . ?
C6 C19 C24 C23 178.10(18) . . . . ?
C20 C19 C24 C35 177.17(19) . . . . ?
C6 C19 C24 C35 -4.0(3) . . . . ?
C16 C15 C25 C26 87.1(2) . . . . ?
C14 C15 C25 C26 -92.1(2) . . . . ?
C16 C15 C25 C30 -90.0(2) . . . . ?
C14 C15 C25 C30 90.8(2) . . . . ?
C30 C25 C26 C27 0.9(3) . . . . ?
C15 C25 C26 C27 -176.16(18) . . . . ?
C30 C25 C26 C36 -178.65(19) . . . . ?
C15 C25 C26 C36 4.3(3) . . . . ?
C25 C26 C27 C28 0.0(3) . . . . ?
C36 C26 C27 C28 179.6(2) . . . . ?
C26 C27 C28 C29 -0.8(3) . . . . ?
C26 C27 C28 C37 -179.2(2) . . . . ?
C27 C28 C29 C30 0.8(3) . . . . ?
C37 C28 C29 C30 179.2(2) . . . . ?
C28 C29 C30 C25 0.1(3) . . . . ?
C28 C29 C30 C38 -179.3(2) . . . . ?
C26 C25 C30 C29 -1.0(3) . . . . ?
C15 C25 C30 C29 176.12(18) . . . . ?
C26 C25 C30 C38 178.41(19) . . . . ?
C15 C25 C30 C38 -4.5(3) . . . . ?
C5 C4 C31 C41 176.95(19) . . . . ?
C3 C4 C31 C41 0.1(3) . . . . ?
C5 C4 C31 C40 57.6(3) . . . . ?
C3 C4 C31 C40 -119.2(2) . . . . ?
C5 C4 C31 C39 -61.3(3) . . . . ?
C3 C4 C31 C39 121.8(2) . . . . ?
C18 C17 C32 C42 -3.9(3) . . . . ?
C16 C17 C32 C42 179.65(19) . . . . ?
C18 C17 C32 C44 -125.3(2) . . . . ?
C16 C17 C32 C44 58.3(2) . . . . ?
C18 C17 C32 C43 114.9(2) . . . . ?
C16 C17 C32 C43 -61.6(2) . . . . ?
C51 P1 C45 C46 -57.15(18) . . . . ?
C57 P1 C45 C46 54.99(18) . . . . ?
Pd1 P1 C45 C46 172.60(13) . . . . ?
C51 P1 C45 C50 71.92(16) . . . . ?
C57 P1 C45 C50 -175.94(15) . . . . ?
Pd1 P1 C45 C50 -58.33(16) . . . . ?
C50 C45 C46 C47 59.9(2) . . . . ?
P1 C45 C46 C47 -168.59(15) . . . . ?
C45 C46 C47 C48 -56.8(3) . . . . ?
C46 C47 C48 C49 54.2(3) . . . . ?
C47 C48 C49 C50 -54.8(3) . . . . ?
C48 C49 C50 C45 58.1(2) . . . . ?
C46 C45 C50 C49 -60.9(2) . . . . ?
P1 C45 C50 C49 166.75(14) . . . . ?
C45 P1 C51 C52 -61.21(17) . . . . ?
C57 P1 C51 C52 -173.30(15) . . . . ?
Pd1 P1 C51 C52 69.09(16) . . . . ?
C45 P1 C51 C56 69.2(2) . . . . ?
C57 P1 C51 C56 -42.9(2) . . . . ?
Pd1 P1 C51 C56 -160.50(16) . . . . ?
C56 C51 C52 C53 60.4(2) . . . . ?
P1 C51 C52 C53 -165.34(16) . . . . ?
C51 C52 C53 C54 -56.8(3) . . . . ?
C52 C53 C54 C55 54.5(3) . . . . ?
C53 C54 C55 C56 -55.1(3) . . . . ?
C54 C55 C56 C51 57.2(3) . . . . ?
C52 C51 C56 C55 -60.0(3) . . . . ?
P1 C51 C56 C55 168.17(18) . . . . ?
C45 P1 C57 C58 179.10(17) . . . . ?
C51 P1 C57 C58 -65.15(19) . . . . ?
Pd1 P1 C57 C58 56.93(18) . . . . ?
C45 P1 C57 C62 53.98(19) . . . . ?
C51 P1 C57 C62 169.72(17) . . . . ?
Pd1 P1 C57 C62 -68.19(17) . . . . ?
C62 C57 C58 C59 -57.3(3) . . . . ?
P1 C57 C58 C59 175.7(2) . . . . ?
C57 C58 C59 C60 57.4(3) . . . . ?
C58 C59 C60 C61 -56.4(3) . . . . ?
C59 C60 C61 C62 56.0(3) . . . . ?
C60 C61 C62 C57 -56.8(3) . . . . ?
C58 C57 C62 C61 57.2(3) . . . . ?
P1 C57 C62 C61 -176.97(17) . . . . ?
C105 C100 C101 C102 1.0(10) . . . . ?
C106 C100 C101 C102 -178.7(6) . . . . ?
C100 C101 C102 C103 -0.3(10) . . . . ?
C101 C102 C103 C104 0.0(10) . . . . ?
C102 C103 C104 C105 -0.5(9) . . . . ?
C101 C100 C105 C104 -1.5(10) . . . . ?
C106 C100 C105 C104 178.2(6) . . . . ?
C103 C104 C105 C100 1.2(10) . . . . ?

_refine_diff_density_max         0.457
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_shelx_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 1960802'
loop_
_audit_author_name
_audit_author_address
'Hartmut Schubert'
;Eberhard Karls Universitaet Tuebingen
Germany
;
_audit_update_record             
;
2019-10-22 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H40.50 F3 N0.50 O2 P0.50 Pt0.50 S2'
_chemical_formula_weight         698.30

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'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

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

_cell_length_a                   27.4740(10)
_cell_length_b                   29.3018(10)
_cell_length_c                   10.8540(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8737.9(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      28.58

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_F_000             2860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.766
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6059
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35059
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.637
_diffrn_reflns_theta_max         28.705
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11477
_reflns_number_gt                8087
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0873P)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         11477
_refine_ls_number_parameters     419
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1498
_refine_ls_wR_factor_gt          0.1382
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 0.61683(2) 0.250000 0.29032(2) 0.02550(8) Uani 1 2 d S T P . .
S2 S 0.88284(6) 0.250000 0.77418(17) 0.0662(8) Uani 1 2 d S T P . .
S1 S 0.61086(4) 0.32814(4) 0.28589(12) 0.0370(3) Uani 1 1 d . . . . .
P1 P 0.53311(5) 0.250000 0.26224(15) 0.0286(3) Uani 1 2 d S T P . .
C100 C 0.51150(19) 0.3075(2) 0.4671(5) 0.0498(13) Uani 1 1 d . . . . .
H10A H 0.491648 0.284904 0.512524 0.060 Uiso 1 1 calc R U . . .
H10B H 0.546135 0.302478 0.488271 0.060 Uiso 1 1 calc R U . . .
C56 C 0.6109(2) 0.4425(3) 0.4673(9) 0.094(3) Uani 1 1 d . . . . .
H00A H 0.622256 0.411211 0.480763 0.141 Uiso 1 1 calc R U . . .
H00B H 0.590581 0.452063 0.536874 0.141 Uiso 1 1 calc R U . . .
H00C H 0.638984 0.462976 0.460319 0.141 Uiso 1 1 calc R U . . .
C58 C 0.4565(2) 0.4856(3) 0.2471(12) 0.115(4) Uani 1 1 d . . . . .
H01A H 0.434611 0.467161 0.298064 0.172 Uiso 1 1 calc R U . . .
H01B H 0.444068 0.486830 0.162615 0.172 Uiso 1 1 calc R U . . .
H01C H 0.458438 0.516585 0.280781 0.172 Uiso 1 1 calc R U . . .
C1 C 0.69823(13) 0.27399(15) 0.3447(4) 0.0280(8) Uani 1 1 d . . . . .
H1 H 0.684387 0.290273 0.411741 0.034 Uiso 1 1 calc R U . . .
C2 C 0.71903(14) 0.29802(15) 0.2439(4) 0.0278(8) Uani 1 1 d . . . . .
C3 C 0.74295(14) 0.27380(14) 0.1546(4) 0.0277(8) Uani 1 1 d . . . . .
H3 H 0.759860 0.289708 0.091494 0.033 Uiso 1 1 calc R U . . .
C4 C 0.70947(15) 0.34700(16) 0.2357(4) 0.0310(9) Uani 1 1 d . . . . .
C50 C 0.5927(2) 0.4125(2) 0.0111(7) 0.0676(19) Uani 1 1 d . . . . .
H50A H 0.622559 0.429335 -0.008056 0.101 Uiso 1 1 calc R U . . .
H50B H 0.568710 0.417560 -0.054418 0.101 Uiso 1 1 calc R U . . .
H50C H 0.599998 0.379845 0.016999 0.101 Uiso 1 1 calc R U . . .
C5 C 0.66172(16) 0.36232(17) 0.2535(5) 0.0360(10) Uani 1 1 d . . . . .
C6 C 0.65111(17) 0.40835(18) 0.2339(6) 0.0461(13) Uani 1 1 d . . . . .
C51 C 0.60011(19) 0.42709(17) 0.2384(7) 0.0564(17) Uani 1 1 d . . . . .
C52 C 0.57247(17) 0.42893(17) 0.1310(8) 0.0577(17) Uani 1 1 d . . . . .
C53 C 0.52572(19) 0.44765(17) 0.1377(9) 0.071(2) Uani 1 1 d . . . . .
H9 H 0.506399 0.448990 0.065241 0.085 Uiso 1 1 calc R U . . .
C57 C 0.5815(2) 0.44453(19) 0.3504(8) 0.067(2) Uani 1 1 d . . . . .
C12 C 0.68881(17) 0.43833(17) 0.2040(5) 0.0407(11) Uani 1 1 d . . . . .
H12 H 0.681531 0.469773 0.193314 0.049 Uiso 1 1 calc R U . . .
C13 C 0.73694(16) 0.42366(16) 0.1893(4) 0.0349(10) Uani 1 1 d . . . . .
C14 C 0.74611(15) 0.37731(16) 0.2033(4) 0.0319(9) Uani 1 1 d . . . . .
H14 H 0.778163 0.366125 0.190378 0.038 Uiso 1 1 calc R U . . .
C16 C 0.7808(4) 0.4959(4) 0.2543(16) 0.071(4) Uani 0.653(13) 1 d . . P A 1
H16A H 0.748801 0.510166 0.264426 0.106 Uiso 0.653(13) 1 calc R U P A 1
H16B H 0.791445 0.483056 0.333211 0.106 Uiso 0.653(13) 1 calc R U P A 1
H16C H 0.804358 0.518955 0.227010 0.106 Uiso 0.653(13) 1 calc R U P A 1
C17 C 0.8267(3) 0.4367(3) 0.1441(11) 0.055(3) Uani 0.653(13) 1 d . . P A 1
H17A H 0.825190 0.412211 0.082625 0.083 Uiso 0.653(13) 1 calc R U P A 1
H17B H 0.850071 0.459908 0.117161 0.083 Uiso 0.653(13) 1 calc R U P A 1
H17C H 0.837157 0.424009 0.223362 0.083 Uiso 0.653(13) 1 calc R U P A 1
C30 C 0.7631(4) 0.4812(4) 0.0341(12) 0.081(4) Uani 0.653(13) 1 d . . P A 1
H30A H 0.730881 0.495149 0.042513 0.121 Uiso 0.653(13) 1 calc R U P A 1
H30B H 0.787080 0.504764 0.013719 0.121 Uiso 0.653(13) 1 calc R U P A 1
H30C H 0.762315 0.458273 -0.031632 0.121 Uiso 0.653(13) 1 calc R U P A 1
C160 C 0.8161(7) 0.4549(7) 0.2723(16) 0.061(6) Uani 0.347(13) 1 d D U P A 2
H16D H 0.828663 0.423654 0.278956 0.091 Uiso 0.347(13) 1 calc R U P A 2
H16E H 0.843217 0.475931 0.257393 0.091 Uiso 0.347(13) 1 calc R U P A 2
H16F H 0.799665 0.463253 0.349124 0.091 Uiso 0.347(13) 1 calc R U P A 2
C170 C 0.8090(9) 0.4363(7) 0.062(3) 0.095(9) Uani 0.347(13) 1 d D U P A 2
H17D H 0.811656 0.403482 0.078698 0.143 Uiso 0.347(13) 1 calc R U P A 2
H17E H 0.794683 0.441120 -0.019122 0.143 Uiso 0.347(13) 1 calc R U P A 2
H17F H 0.841520 0.450103 0.065115 0.143 Uiso 0.347(13) 1 calc R U P A 2
C300 C 0.7655(10) 0.5026(7) 0.166(3) 0.095(9) Uani 0.347(13) 1 d D U P A 2
H30D H 0.744338 0.507269 0.237857 0.143 Uiso 0.347(13) 1 calc R U P A 2
H30E H 0.795082 0.520908 0.175522 0.143 Uiso 0.347(13) 1 calc R U P A 2
H30F H 0.748245 0.511926 0.091285 0.143 Uiso 0.347(13) 1 calc R U P A 2
C18 C 0.5185(2) 0.250000 0.0967(6) 0.0324(13) Uani 1 2 d S T P . .
H18 H 0.482279 0.250001 0.088724 0.039 Uiso 1 2 calc R U P . .
C19 C 0.53762(18) 0.20751(19) 0.0306(4) 0.0443(12) Uani 1 1 d . . . . .
H19A H 0.525016 0.179798 0.071865 0.053 Uiso 1 1 calc R U . . .
H19B H 0.573609 0.206846 0.035042 0.053 Uiso 1 1 calc R U . . .
C20 C 0.5215(2) 0.2077(2) -0.1049(5) 0.0595(16) Uani 1 1 d . . . . .
H20A H 0.535212 0.180794 -0.147565 0.071 Uiso 1 1 calc R U . . .
H20B H 0.485537 0.205734 -0.109311 0.071 Uiso 1 1 calc R U . . .
C21 C 0.5381(4) 0.250000 -0.1672(8) 0.072(3) Uani 1 2 d S T P . .
H21A H 0.574125 0.249999 -0.170517 0.086 Uiso 1 2 calc R U P . .
H21B H 0.525896 0.250000 -0.253030 0.086 Uiso 1 2 calc R U P . .
C22 C 0.50404(15) 0.30162(17) 0.3285(5) 0.0356(10) Uani 1 1 d . . . . .
H22 H 0.521431 0.327967 0.289852 0.043 Uiso 1 1 calc R U . . .
C23 C 0.45026(17) 0.30841(18) 0.2951(6) 0.0454(12) Uani 1 1 d . . . . .
H23A H 0.429883 0.285644 0.338481 0.054 Uiso 1 1 calc R U . . .
H23B H 0.445498 0.304574 0.205298 0.054 Uiso 1 1 calc R U . . .
C24 C 0.43572(19) 0.3572(2) 0.3347(7) 0.0611(17) Uani 1 1 d . . . . .
H24A H 0.454489 0.379535 0.285444 0.073 Uiso 1 1 calc R U . . .
H24B H 0.400757 0.361970 0.316744 0.073 Uiso 1 1 calc R U . . .
C25 C 0.4447(2) 0.3661(2) 0.4695(7) 0.0705(19) Uani 1 1 d . . . . .
H25A H 0.437600 0.398456 0.488248 0.085 Uiso 1 1 calc R U . . .
H25B H 0.422444 0.346932 0.519360 0.085 Uiso 1 1 calc R U . . .
C26 C 0.4964(2) 0.3555(2) 0.5038(6) 0.0636(17) Uani 1 1 d . . . . .
H26A H 0.500406 0.359094 0.593928 0.076 Uiso 1 1 calc R U . . .
H26B H 0.518262 0.377747 0.462948 0.076 Uiso 1 1 calc R U . . .
F5 F 0.8710(2) 0.250000 1.0092(4) 0.0775(17) Uani 1 2 d S T P . .
C31 C 0.8450(3) 0.250000 0.9104(7) 0.059(2) Uani 1 2 d S T P . .
F4 F 0.8173(2) 0.2860(3) 0.9140(5) 0.163(3) Uani 1 1 d . . . . .
F3 F 0.82893(15) 0.21398(15) 0.3819(4) 0.0860(13) Uani 1 1 d . . . . .
C40 C 0.8429(3) 0.250000 0.4409(7) 0.0486(18) Uani 1 2 d S T P . .
F1 F 0.89002(14) 0.250000 0.4500(4) 0.0760(19) Uani 1 2 d S T P B .
C54 C 0.5068(2) 0.4643(2) 0.2471(11) 0.091(3) Uani 1 1 d . . . . .
C55 C 0.5340(2) 0.4627(2) 0.3475(11) 0.090(3) Uani 1 1 d . . . . .
H107 H 0.520805 0.474482 0.421909 0.108 Uiso 1 1 calc R U . . .
O2 O 0.76593(17) 0.250000 0.5786(5) 0.0584(15) Uani 1 2 d DS T P . .
O4 O 0.9096(2) 0.2917(2) 0.7817(5) 0.0831(17) Uani 1 1 d . . . . .
S10 S 0.81458(7) 0.23736(8) 0.5934(2) 0.0382(7) Uani 0.5 1 d D . P B -1
N1 N 0.8446(3) 0.2731(3) 0.6752(7) 0.0356(17) Uani 0.5 1 d . . P B -1
O100 O 0.8231(2) 0.1902(2) 0.6183(7) 0.0455(16) Uani 0.5 1 d D . P B -1
C15 C 0.77756(17) 0.45784(18) 0.1579(6) 0.0466(12) 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
Pt1 S1 2.2958(12) 7_565 ?
Pt1 S1 2.2959(12) . ?
Pt1 P1 2.3201(15) . ?
Pt1 C1 2.417(4) . ?
Pt1 C1 2.418(4) 7_565 ?
S2 O4 1.428(6) . ?
S2 O4 1.428(6) 7_565 ?
S2 N1 1.648(8) . ?
S2 C31 1.808(8) . ?
S1 C5 1.755(5) . ?
P1 C18 1.841(6) . ?
P1 C22 1.856(5) 7_565 ?
P1 C22 1.856(5) . ?
C100 C26 1.518(8) . ?
C100 C22 1.529(7) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C56 C57 1.505(12) . ?
C56 H00A 0.9800 . ?
C56 H00B 0.9800 . ?
C56 H00C 0.9800 . ?
C58 C54 1.516(9) . ?
C58 H01A 0.9800 . ?
C58 H01B 0.9800 . ?
C58 H01C 0.9800 . ?
C1 C1 1.406(9) 7_565 ?
C1 C2 1.421(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.369(6) . ?
C2 C4 1.462(6) . ?
C3 C3 1.395(8) 7_565 ?
C3 H3 0.9500 . ?
C4 C14 1.388(6) . ?
C4 C5 1.400(6) . ?
C50 C52 1.495(11) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C5 C6 1.396(7) . ?
C6 C12 1.396(7) . ?
C6 C51 1.506(7) . ?
C51 C52 1.392(10) . ?
C51 C57 1.414(10) . ?
C52 C53 1.399(7) . ?
C53 C54 1.384(13) . ?
C53 H9 0.9500 . ?
C57 C55 1.410(8) . ?
C12 C13 1.400(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(7) . ?
C13 C15 1.538(7) . ?
C14 H14 0.9500 . ?
C16 C15 1.533(15) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C15 1.494(10) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C30 C15 1.559(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C160 C15 1.635(18) . ?
C160 H16D 0.9800 . ?
C160 H16E 0.9800 . ?
C160 H16F 0.9800 . ?
C170 C15 1.49(2) . ?
C170 H17D 0.9800 . ?
C170 H17E 0.9800 . ?
C170 H17F 0.9800 . ?
C300 C15 1.36(2) . ?
C300 H30D 0.9800 . ?
C300 H30E 0.9800 . ?
C300 H30F 0.9800 . ?
C18 C19 1.530(6) 7_565 ?
C18 C19 1.530(6) . ?
C18 H18 1.0000 . ?
C19 C20 1.536(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.484(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.534(6) . ?
C22 H22 1.0000 . ?
C23 C24 1.546(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.506(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.502(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
F5 C31 1.289(9) . ?
C31 F4 1.300(7) . ?
C31 F4 1.300(7) 7_565 ?
F3 C40 1.293(5) . ?
C40 F1 1.299(8) . ?
C40 S10 1.866(8) . ?
C54 C55 1.322(14) . ?
C55 H107 0.9500 . ?
O2 S10 1.396(5) . ?
S10 O100 1.427(7) . ?
S10 N1 1.601(8) . ?

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
S1 Pt1 S1 171.47(5) 7_565 . ?
S1 Pt1 P1 85.79(3) 7_565 . ?
S1 Pt1 P1 85.79(3) . . ?
S1 Pt1 C1 111.17(11) 7_565 . ?
S1 Pt1 C1 77.36(11) . . ?
P1 Pt1 C1 161.66(10) . . ?
S1 Pt1 C1 77.36(11) 7_565 7_565 ?
S1 Pt1 C1 111.17(11) . 7_565 ?
P1 Pt1 C1 161.65(10) . 7_565 ?
C1 Pt1 C1 33.8(2) . 7_565 ?
O4 S2 O4 117.5(4) . 7_565 ?
O4 S2 N1 90.9(4) . . ?
O4 S2 N1 135.8(4) 7_565 . ?
O4 S2 C31 104.5(2) . . ?
O4 S2 C31 104.5(2) 7_565 . ?
N1 S2 C31 99.5(4) . . ?
C5 S1 Pt1 121.10(16) . . ?
C18 P1 C22 106.54(19) . 7_565 ?
C18 P1 C22 106.53(19) . . ?
C22 P1 C22 109.2(3) 7_565 . ?
C18 P1 Pt1 110.10(19) . . ?
C22 P1 Pt1 112.08(15) 7_565 . ?
C22 P1 Pt1 112.08(15) . . ?
C26 C100 C22 109.0(5) . . ?
C26 C100 H10A 109.9 . . ?
C22 C100 H10A 109.9 . . ?
C26 C100 H10B 109.9 . . ?
C22 C100 H10B 109.9 . . ?
H10A C100 H10B 108.3 . . ?
C57 C56 H00A 109.5 . . ?
C57 C56 H00B 109.5 . . ?
H00A C56 H00B 109.5 . . ?
C57 C56 H00C 109.5 . . ?
H00A C56 H00C 109.5 . . ?
H00B C56 H00C 109.5 . . ?
C54 C58 H01A 109.5 . . ?
C54 C58 H01B 109.5 . . ?
H01A C58 H01B 109.5 . . ?
C54 C58 H01C 109.5 . . ?
H01A C58 H01C 109.5 . . ?
H01B C58 H01C 109.5 . . ?
C1 C1 C2 119.7(3) 7_565 . ?
C1 C1 Pt1 73.10(10) 7_565 . ?
C2 C1 Pt1 109.2(3) . . ?
C1 C1 H1 120.1 7_565 . ?
C2 C1 H1 120.1 . . ?
Pt1 C1 H1 87.9 . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 C4 123.5(4) . . ?
C1 C2 C4 117.5(4) . . ?
C2 C3 C3 121.2(3) . 7_565 ?
C2 C3 H3 119.4 . . ?
C3 C3 H3 119.4 7_565 . ?
C14 C4 C5 120.6(4) . . ?
C14 C4 C2 120.9(4) . . ?
C5 C4 C2 118.3(4) . . ?
C52 C50 H50A 109.5 . . ?
C52 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C52 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C6 C5 C4 119.0(5) . . ?
C6 C5 S1 114.6(3) . . ?
C4 C5 S1 126.2(4) . . ?
C5 C6 C12 119.2(4) . . ?
C5 C6 C51 122.8(5) . . ?
C12 C6 C51 117.9(5) . . ?
C52 C51 C57 120.6(5) . . ?
C52 C51 C6 119.7(6) . . ?
C57 C51 C6 119.7(6) . . ?
C51 C52 C53 118.2(7) . . ?
C51 C52 C50 120.9(5) . . ?
C53 C52 C50 120.9(7) . . ?
C54 C53 C52 121.8(8) . . ?
C54 C53 H9 119.1 . . ?
C52 C53 H9 119.1 . . ?
C55 C57 C51 116.8(8) . . ?
C55 C57 C56 122.0(7) . . ?
C51 C57 C56 121.1(5) . . ?
C6 C12 C13 122.3(5) . . ?
C6 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C14 C13 C12 117.3(4) . . ?
C14 C13 C15 122.0(4) . . ?
C12 C13 C15 120.7(4) . . ?
C4 C14 C13 121.4(4) . . ?
C4 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C30 H30A 109.5 . . ?
C15 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C15 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C15 C160 H16D 109.5 . . ?
C15 C160 H16E 109.5 . . ?
H16D C160 H16E 109.5 . . ?
C15 C160 H16F 109.5 . . ?
H16D C160 H16F 109.5 . . ?
H16E C160 H16F 109.5 . . ?
C15 C170 H17D 109.5 . . ?
C15 C170 H17E 109.5 . . ?
H17D C170 H17E 109.5 . . ?
C15 C170 H17F 109.5 . . ?
H17D C170 H17F 109.5 . . ?
H17E C170 H17F 109.5 . . ?
C15 C300 H30D 109.5 . . ?
C15 C300 H30E 109.5 . . ?
H30D C300 H30E 109.5 . . ?
C15 C300 H30F 109.5 . . ?
H30D C300 H30F 109.5 . . ?
H30E C300 H30F 109.5 . . ?
C19 C18 C19 109.0(6) 7_565 . ?
C19 C18 P1 112.5(3) 7_565 . ?
C19 C18 P1 112.5(3) . . ?
C19 C18 H18 107.5 7_565 . ?
C19 C18 H18 107.5 . . ?
P1 C18 H18 107.5 . . ?
C18 C19 C20 110.3(5) . . ?
C18 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C21 C20 C19 110.5(6) . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C20 113.2(8) 7_565 . ?
C20 C21 H21A 108.9 7_565 . ?
C20 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 7_565 . ?
C20 C21 H21B 108.9 . . ?
H21A C21 H21B 107.8 . . ?
C100 C22 C23 110.3(4) . . ?
C100 C22 P1 114.6(4) . . ?
C23 C22 P1 115.4(4) . . ?
C100 C22 H22 105.1 . . ?
C23 C22 H22 105.1 . . ?
P1 C22 H22 105.1 . . ?
C22 C23 C24 107.6(4) . . ?
C22 C23 H23A 110.2 . . ?
C24 C23 H23A 110.2 . . ?
C22 C23 H23B 110.2 . . ?
C24 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
C25 C24 C23 112.8(5) . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C26 C25 C24 111.1(5) . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C100 112.6(5) . . ?
C25 C26 H26A 109.1 . . ?
C100 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
C100 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
F5 C31 F4 107.4(5) . . ?
F5 C31 F4 107.4(5) . 7_565 ?
F4 C31 F4 108.3(9) . 7_565 ?
F5 C31 S2 111.2(5) . . ?
F4 C31 S2 111.2(4) . . ?
F4 C31 S2 111.2(4) 7_565 . ?
F3 C40 F3 109.4(7) . 7_565 ?
F3 C40 F1 109.4(4) . . ?
F3 C40 F1 109.4(4) 7_565 . ?
F3 C40 S10 98.9(4) . . ?
F3 C40 S10 118.6(5) 7_565 . ?
F1 C40 S10 110.4(5) . . ?
C55 C54 C53 118.9(6) . . ?
C55 C54 C58 121.9(9) . . ?
C53 C54 C58 119.2(10) . . ?
C54 C55 C57 123.7(8) . . ?
C54 C55 H107 118.2 . . ?
C57 C55 H107 118.2 . . ?
O2 S10 O100 115.9(3) . . ?
O2 S10 N1 112.5(3) . . ?
O100 S10 N1 116.3(4) . . ?
O2 S10 C40 104.1(3) . . ?
O100 S10 C40 106.9(3) . . ?
N1 S10 C40 98.5(3) . . ?
S10 N1 S2 114.9(5) . . ?
C300 C15 C170 126.7(15) . . ?
C17 C15 C16 108.5(7) . . ?
C300 C15 C13 115.9(10) . . ?
C170 C15 C13 107.4(8) . . ?
C17 C15 C13 114.1(5) . . ?
C16 C15 C13 111.5(7) . . ?
C17 C15 C30 109.0(7) . . ?
C16 C15 C30 106.5(8) . . ?
C13 C15 C30 107.0(6) . . ?
C300 C15 C160 99.2(19) . . ?
C170 C15 C160 97.4(14) . . ?
C13 C15 C160 105.5(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C1 C2 C3 -6.4(5) 7_565 . . . ?
Pt1 C1 C2 C3 -87.4(4) . . . . ?
C1 C1 C2 C4 167.8(3) 7_565 . . . ?
Pt1 C1 C2 C4 86.8(4) . . . . ?
C1 C2 C3 C3 6.5(5) . . . 7_565 ?
C4 C2 C3 C3 -167.3(3) . . . 7_565 ?
C3 C2 C4 C14 -48.0(6) . . . . ?
C1 C2 C4 C14 138.1(4) . . . . ?
C3 C2 C4 C5 128.0(5) . . . . ?
C1 C2 C4 C5 -45.9(6) . . . . ?
C14 C4 C5 C6 2.2(7) . . . . ?
C2 C4 C5 C6 -173.7(5) . . . . ?
C14 C4 C5 S1 176.2(4) . . . . ?
C2 C4 C5 S1 0.2(7) . . . . ?
Pt1 S1 C5 C6 169.9(3) . . . . ?
Pt1 S1 C5 C4 -4.3(5) . . . . ?
C4 C5 C6 C12 -3.6(8) . . . . ?
S1 C5 C6 C12 -178.2(4) . . . . ?
C4 C5 C6 C51 173.7(5) . . . . ?
S1 C5 C6 C51 -0.9(8) . . . . ?
C5 C6 C51 C52 -90.8(8) . . . . ?
C12 C6 C51 C52 86.6(6) . . . . ?
C5 C6 C51 C57 92.0(7) . . . . ?
C12 C6 C51 C57 -90.6(7) . . . . ?
C57 C51 C52 C53 -1.2(8) . . . . ?
C6 C51 C52 C53 -178.3(5) . . . . ?
C57 C51 C52 C50 177.2(5) . . . . ?
C6 C51 C52 C50 0.1(8) . . . . ?
C51 C52 C53 C54 0.3(8) . . . . ?
C50 C52 C53 C54 -178.1(6) . . . . ?
C52 C51 C57 C55 1.2(9) . . . . ?
C6 C51 C57 C55 178.3(6) . . . . ?
C52 C51 C57 C56 179.7(6) . . . . ?
C6 C51 C57 C56 -3.2(9) . . . . ?
C5 C6 C12 C13 1.9(8) . . . . ?
C51 C6 C12 C13 -175.6(5) . . . . ?
C6 C12 C13 C14 1.2(8) . . . . ?
C6 C12 C13 C15 -179.2(5) . . . . ?
C5 C4 C14 C13 1.0(7) . . . . ?
C2 C4 C14 C13 176.8(4) . . . . ?
C12 C13 C14 C4 -2.7(7) . . . . ?
C15 C13 C14 C4 177.8(5) . . . . ?
C22 P1 C18 C19 176.5(3) 7_565 . . 7_565 ?
C22 P1 C18 C19 60.0(4) . . . 7_565 ?
Pt1 P1 C18 C19 -61.8(3) . . . 7_565 ?
C22 P1 C18 C19 -60.0(4) 7_565 . . . ?
C22 P1 C18 C19 -176.5(3) . . . . ?
Pt1 P1 C18 C19 61.8(3) . . . . ?
C19 C18 C19 C20 -58.3(6) 7_565 . . . ?
P1 C18 C19 C20 176.1(4) . . . . ?
C18 C19 C20 C21 56.8(7) . . . . ?
C19 C20 C21 C20 -55.9(9) . . . 7_565 ?
C26 C100 C22 C23 -60.7(6) . . . . ?
C26 C100 C22 P1 167.1(4) . . . . ?
C18 P1 C22 C100 179.3(4) . . . . ?
C22 P1 C22 C100 64.6(5) 7_565 . . . ?
Pt1 P1 C22 C100 -60.2(4) . . . . ?
C18 P1 C22 C23 49.6(4) . . . . ?
C22 P1 C22 C23 -65.1(5) 7_565 . . . ?
Pt1 P1 C22 C23 170.0(3) . . . . ?
C100 C22 C23 C24 59.8(6) . . . . ?
P1 C22 C23 C24 -168.4(4) . . . . ?
C22 C23 C24 C25 -56.7(6) . . . . ?
C23 C24 C25 C26 54.0(7) . . . . ?
C24 C25 C26 C100 -53.9(8) . . . . ?
C22 C100 C26 C25 57.2(7) . . . . ?
O4 S2 C31 F5 -62.0(2) . . . . ?
O4 S2 C31 F5 62.0(2) 7_565 . . . ?
N1 S2 C31 F5 -155.4(3) . . . . ?
O4 S2 C31 F4 57.6(6) . . . . ?
O4 S2 C31 F4 -178.4(6) 7_565 . . . ?
N1 S2 C31 F4 -35.8(6) . . . . ?
O4 S2 C31 F4 178.4(6) . . . 7_565 ?
O4 S2 C31 F4 -57.6(6) 7_565 . . 7_565 ?
N1 S2 C31 F4 85.0(6) . . . 7_565 ?
C52 C53 C54 C55 0.6(10) . . . . ?
C52 C53 C54 C58 177.9(6) . . . . ?
C53 C54 C55 C57 -0.6(11) . . . . ?
C58 C54 C55 C57 -177.9(7) . . . . ?
C51 C57 C55 C54 -0.3(10) . . . . ?
C56 C57 C55 C54 -178.7(8) . . . . ?
F3 C40 S10 O2 -80.3(4) . . . . ?
F3 C40 S10 O2 37.7(5) 7_565 . . . ?
F1 C40 S10 O2 165.05(15) . . . . ?
F3 C40 S10 O100 42.9(5) . . . . ?
F3 C40 S10 O100 160.8(5) 7_565 . . . ?
F1 C40 S10 O100 -71.8(3) . . . . ?
F3 C40 S10 N1 163.8(5) . . . . ?
F3 C40 S10 N1 -78.2(6) 7_565 . . . ?
F1 C40 S10 N1 49.1(3) . . . . ?
O2 S10 N1 S2 139.1(4) . . . . ?
O100 S10 N1 S2 2.0(7) . . . . ?
C40 S10 N1 S2 -111.7(5) . . . . ?
O4 S2 N1 S10 159.6(5) . . . . ?
O4 S2 N1 S10 26.9(8) 7_565 . . . ?
C31 S2 N1 S10 -95.6(5) . . . . ?
C14 C13 C15 C300 -170(2) . . . . ?
C12 C13 C15 C300 11(2) . . . . ?
C14 C13 C15 C170 42.0(15) . . . . ?
C12 C13 C15 C170 -137.5(14) . . . . ?
C14 C13 C15 C17 0.1(9) . . . . ?
C12 C13 C15 C17 -179.4(7) . . . . ?
C14 C13 C15 C16 -123.3(7) . . . . ?
C12 C13 C15 C16 57.2(8) . . . . ?
C14 C13 C15 C30 120.7(6) . . . . ?
C12 C13 C15 C30 -58.8(7) . . . . ?
C14 C13 C15 C160 -61.2(10) . . . . ?
C12 C13 C15 C160 119.3(9) . . . . ?

_refine_diff_density_max         3.045
_refine_diff_density_min         -1.477
_refine_diff_density_rms         0.132

####################################################################### 
# 
# 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_shelx_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 1960801'
loop_
_audit_author_name
_audit_author_address
'Hartmut Schubert'
;Eberhard Karls Universitaet Tuebingen
Germany
;
_audit_update_record             
;
2019-10-22 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H59 P Pt S2'
_chemical_formula_weight         974.17

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'
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'
Pt Pt -1.7033 8.3905 '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                   11.4924(3)
_cell_length_b                   13.2351(4)
_cell_length_c                   15.9600(5)
_cell_angle_alpha                106.179(2)
_cell_angle_beta                 94.527(2)
_cell_angle_gamma                99.208(2)
_cell_volume                     2281.76(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9114
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      29.91

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.235
_shelx_estimated_absorpt_T_min   0.565
_shelx_estimated_absorpt_T_max   0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6414
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43232
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.389
_diffrn_reflns_theta_max         30.556
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             12944
_reflns_number_gt                10843
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0221P)²+1.1255P] 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         12944
_refine_ls_number_parameters     517
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0591
_refine_ls_wR_factor_gt          0.0548
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_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
Pt1 Pt 0.17641(2) 0.12676(2) 0.48150(2) 0.01713(3) Uani 1 1 d . . . . .
S1 S 0.19864(7) 0.27221(6) 0.60905(4) 0.02826(16) Uani 1 1 d . . . . .
S2 S 0.12902(6) 0.00419(5) 0.33721(4) 0.01922(13) Uani 1 1 d . . . . .
P1 P 0.19960(6) 0.24132(5) 0.40158(4) 0.01671(13) Uani 1 1 d . . . . .
C1 C 0.1573(2) -0.0449(2) 0.50343(16) 0.0198(5) Uani 1 1 d . . . . .
H44 H 0.083080 -0.074116 0.467211 0.024 Uiso 1 1 calc R U . . .
C2 C 0.1625(2) 0.0306(2) 0.58477(16) 0.0201(5) Uani 1 1 d . . . . .
H1 H 0.092419 0.054126 0.603547 0.024 Uiso 1 1 calc R U . . .
C3 C 0.2736(2) 0.0728(2) 0.63999(16) 0.0207(6) Uani 1 1 d . . . . .
C4 C 0.2724(3) 0.1600(2) 0.72082(16) 0.0234(6) Uani 1 1 d . . . . .
C5 C 0.3119(3) 0.1480(2) 0.80176(17) 0.0269(6) Uani 1 1 d . . . . .
H21 H 0.343167 0.086265 0.803509 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3062(3) 0.2250(2) 0.87947(17) 0.0282(7) Uani 1 1 d . . . . .
C7 C 0.3520(3) 0.2160(3) 0.96991(18) 0.0350(7) Uani 1 1 d . . . . .
C8 C 0.3920(5) 0.1103(4) 0.9633(2) 0.0749(15) Uani 1 1 d . . . . .
H2 H 0.419643 0.108013 1.022297 0.112 Uiso 1 1 calc R U . . .
H4 H 0.457084 0.103905 0.927102 0.112 Uiso 1 1 calc R U . . .
H3 H 0.325228 0.050855 0.936182 0.112 Uiso 1 1 calc R U . . .
C9 C 0.4593(4) 0.3062(4) 1.0116(2) 0.0626(13) Uani 1 1 d . . . . .
H7 H 0.488608 0.301507 1.069445 0.094 Uiso 1 1 calc R U . . .
H5 H 0.435481 0.375634 1.018296 0.094 Uiso 1 1 calc R U . . .
H6 H 0.522358 0.299235 0.973640 0.094 Uiso 1 1 calc R U . . .
C10 C 0.2560(3) 0.2264(4) 1.0301(2) 0.0578(12) Uani 1 1 d . . . . .
H8 H 0.187438 0.168282 1.004256 0.087 Uiso 1 1 calc R U . . .
H9 H 0.231472 0.295541 1.037188 0.087 Uiso 1 1 calc R U . . .
H10 H 0.287138 0.221975 1.087656 0.087 Uiso 1 1 calc R U . . .
C11 C 0.2583(3) 0.3126(2) 0.87209(17) 0.0288(7) Uani 1 1 d . . . . .
H11 H 0.253140 0.365607 0.925134 0.035 Uiso 1 1 calc R U . . .
C12 C 0.2173(3) 0.3293(2) 0.79329(17) 0.0259(6) Uani 1 1 d . . . . .
C13 C 0.2275(2) 0.2499(2) 0.71372(16) 0.0223(6) Uani 1 1 d . . . . .
C14 C 0.1653(3) 0.4307(3) 0.79635(19) 0.0334(7) Uani 1 1 d . . . . .
C15 C 0.0385(3) 0.4005(3) 0.7462(2) 0.0453(9) Uani 1 1 d . . . . .
H12 H 0.006994 0.465838 0.749149 0.068 Uiso 1 1 calc R U . . .
H14 H -0.012758 0.355119 0.772970 0.068 Uiso 1 1 calc R U . . .
H13 H 0.040567 0.361439 0.684526 0.068 Uiso 1 1 calc R U . . .
C16 C 0.2455(3) 0.5066(3) 0.7586(2) 0.0406(8) Uani 1 1 d . . . . .
H17 H 0.210726 0.570216 0.761182 0.061 Uiso 1 1 calc R U . . .
H16 H 0.252540 0.469873 0.697303 0.061 Uiso 1 1 calc R U . . .
H15 H 0.324485 0.528377 0.793212 0.061 Uiso 1 1 calc R U . . .
C17 C 0.1545(4) 0.4956(3) 0.8909(2) 0.0553(11) Uani 1 1 d . . . . .
H20 H 0.233766 0.520987 0.924951 0.083 Uiso 1 1 calc R U . . .
H19 H 0.104990 0.449946 0.918447 0.083 Uiso 1 1 calc R U . . .
H18 H 0.117893 0.557137 0.889346 0.083 Uiso 1 1 calc R U . . .
C18 C 0.3716(2) 0.0315(2) 0.61525(16) 0.0230(6) Uani 1 1 d . . . . .
H43 H 0.444189 0.054811 0.653899 0.028 Uiso 1 1 calc R U . . .
C19 C 0.3656(2) -0.0455(2) 0.53255(17) 0.0222(6) Uani 1 1 d . . . . .
H22 H 0.433915 -0.074759 0.516964 0.027 Uiso 1 1 calc R U . . .
C20 C 0.2624(2) -0.0787(2) 0.47421(16) 0.0193(5) Uani 1 1 d . . . . .
C21 C 0.2599(2) -0.1401(2) 0.38090(16) 0.0193(5) Uani 1 1 d . . . . .
C22 C 0.2056(2) -0.1056(2) 0.31378(16) 0.0185(5) Uani 1 1 d . . . . .
C23 C 0.2117(2) -0.1623(2) 0.22448(17) 0.0220(6) Uani 1 1 d . . . . .
C24 C 0.1628(3) -0.1309(2) 0.14374(17) 0.0301(7) Uani 1 1 d . . . . .
C25 C 0.0293(3) -0.1319(3) 0.1398(2) 0.0424(8) Uani 1 1 d . . . . .
H23 H 0.013945 -0.077850 0.191655 0.064 Uiso 1 1 calc R U . . .
H24 H -0.012560 -0.202869 0.138926 0.064 Uiso 1 1 calc R U . . .
H25 H 0.000853 -0.115639 0.086430 0.064 Uiso 1 1 calc R U . . .
C26 C 0.2308(3) -0.0207(3) 0.14487(19) 0.0380(8) Uani 1 1 d . . . . .
H27 H 0.315219 -0.023303 0.142445 0.057 Uiso 1 1 calc R U . . .
H26 H 0.221788 0.033168 0.199037 0.057 Uiso 1 1 calc R U . . .
H28 H 0.198708 -0.001568 0.093841 0.057 Uiso 1 1 calc R U . . .
C27 C 0.1812(4) -0.2100(3) 0.05659(19) 0.0522(11) Uani 1 1 d . . . . .
H29 H 0.152332 -0.186470 0.007068 0.078 Uiso 1 1 calc R U . . .
H30 H 0.136986 -0.281688 0.051275 0.078 Uiso 1 1 calc R U . . .
H31 H 0.266041 -0.212003 0.056080 0.078 Uiso 1 1 calc R U . . .
C28 C 0.2656(3) -0.2514(2) 0.20964(17) 0.0246(6) Uani 1 1 d . . . . .
H42 H 0.267140 -0.290904 0.150223 0.030 Uiso 1 1 calc R U . . .
C29 C 0.3178(2) -0.2873(2) 0.27529(17) 0.0219(6) Uani 1 1 d . . . . .
C30 C 0.3151(2) -0.2283(2) 0.36130(17) 0.0225(6) Uani 1 1 d . . . . .
H32 H 0.351854 -0.248440 0.407991 0.027 Uiso 1 1 calc R U . . .
C31 C 0.3687(3) -0.3897(2) 0.25089(17) 0.0234(6) Uani 1 1 d . . . . .
C32 C 0.2642(3) -0.4854(2) 0.2189(2) 0.0333(7) Uani 1 1 d . . . . .
H34 H 0.218212 -0.489007 0.267494 0.050 Uiso 1 1 calc R U . . .
H35 H 0.294824 -0.551754 0.198292 0.050 Uiso 1 1 calc R U . . .
H33 H 0.212887 -0.476346 0.170501 0.050 Uiso 1 1 calc R U . . .
C33 C 0.4457(3) -0.3908(3) 0.1768(2) 0.0386(8) Uani 1 1 d . . . . .
H37 H 0.396637 -0.389720 0.124044 0.058 Uiso 1 1 calc R U . . .
H36 H 0.479985 -0.455808 0.163580 0.058 Uiso 1 1 calc R U . . .
H38 H 0.509788 -0.327593 0.195200 0.058 Uiso 1 1 calc R U . . .
C34 C 0.4462(3) -0.4006(2) 0.32939(19) 0.0331(7) Uani 1 1 d . . . . .
H39 H 0.507094 -0.335494 0.353862 0.050 Uiso 1 1 calc R U . . .
H40 H 0.484663 -0.462530 0.309882 0.050 Uiso 1 1 calc R U . . .
H41 H 0.396424 -0.410603 0.374624 0.050 Uiso 1 1 calc R U . . .
C35 C 0.3316(2) 0.2336(2) 0.34575(15) 0.0176(5) Uani 1 1 d . . . . .
C36 C 0.3647(2) 0.3077(2) 0.30045(16) 0.0210(6) Uani 1 1 d . . . . .
H49 H 0.320428 0.362692 0.301416 0.025 Uiso 1 1 calc R U . . .
C37 C 0.4614(3) 0.3018(2) 0.25419(17) 0.0241(6) Uani 1 1 d . . . . .
H48 H 0.481730 0.351379 0.222165 0.029 Uiso 1 1 calc R U . . .
C38 C 0.5282(3) 0.2247(2) 0.25435(19) 0.0287(6) Uani 1 1 d . . . . .
H47 H 0.594151 0.220283 0.222070 0.034 Uiso 1 1 calc R U . . .
C39 C 0.4988(3) 0.1534(3) 0.3019(2) 0.0334(7) Uani 1 1 d . . . . .
H45 H 0.546305 0.101317 0.303475 0.040 Uiso 1 1 calc R U . . .
C40 C 0.4010(2) 0.1572(2) 0.34716(18) 0.0255(6) Uani 1 1 d . . . . .
H46 H 0.381398 0.107507 0.379198 0.031 Uiso 1 1 calc R U . . .
C41 C 0.2186(2) 0.3851(2) 0.45450(16) 0.0199(5) Uani 1 1 d . . . . .
C42 C 0.1336(3) 0.4443(2) 0.44002(19) 0.0283(6) Uani 1 1 d . . . . .
H54 H 0.060639 0.409119 0.403831 0.034 Uiso 1 1 calc R U . . .
C43 C 0.1548(3) 0.5547(2) 0.4782(2) 0.0377(8) Uani 1 1 d . . . . .
H53 H 0.096275 0.594579 0.468057 0.045 Uiso 1 1 calc R U . . .
C44 C 0.2602(3) 0.6063(2) 0.5306(2) 0.0383(8) Uani 1 1 d . . . . .
H52 H 0.274386 0.681797 0.556637 0.046 Uiso 1 1 calc R U . . .
C45 C 0.3452(3) 0.5485(3) 0.54537(19) 0.0349(8) Uani 1 1 d . . . . .
H51 H 0.418113 0.584462 0.581383 0.042 Uiso 1 1 calc R U . . .
C46 C 0.3252(3) 0.4383(2) 0.50807(17) 0.0265(6) Uani 1 1 d . . . . .
H50 H 0.384005 0.398996 0.518947 0.032 Uiso 1 1 calc R U . . .
C47 C 0.0712(2) 0.2142(2) 0.31832(17) 0.0201(5) Uani 1 1 d . . . . .
C48 C 0.0793(3) 0.2159(3) 0.23284(18) 0.0356(8) Uani 1 1 d . . . . .
H59 H 0.155118 0.230602 0.214381 0.043 Uiso 1 1 calc R U . . .
C49 C -0.0224(3) 0.1962(4) 0.1740(2) 0.0551(11) Uani 1 1 d . . . . .
H55 H -0.015965 0.197284 0.115262 0.066 Uiso 1 1 calc R U . . .
C50 C -0.1330(3) 0.1752(3) 0.1997(2) 0.0514(10) Uani 1 1 d . . . . .
H56 H -0.202659 0.162504 0.159171 0.062 Uiso 1 1 calc R U . . .
C51 C -0.1418(3) 0.1726(3) 0.2846(2) 0.0389(8) Uani 1 1 d . . . . .
H57 H -0.217912 0.157166 0.302537 0.047 Uiso 1 1 calc R U . . .
C52 C -0.0405(2) 0.1923(2) 0.34401(19) 0.0266(6) Uani 1 1 d . . . . .
H58 H -0.047311 0.190820 0.402608 0.032 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
Pt1 P1 2.2358(7) . ?
Pt1 S1 2.3434(7) . ?
Pt1 C2 2.347(2) . ?
Pt1 C1 2.373(3) . ?
Pt1 S2 2.3810(6) . ?
S1 C13 1.790(3) . ?
S2 C22 1.784(3) . ?
P1 C35 1.822(3) . ?
P1 C41 1.824(3) . ?
P1 C47 1.824(3) . ?
C1 C2 1.390(4) . ?
C1 C20 1.423(4) . ?
C1 H44 0.9500 . ?
C2 C3 1.427(4) . ?
C2 H1 0.9500 . ?
C3 C18 1.367(4) . ?
C3 C4 1.475(4) . ?
C4 C5 1.395(4) . ?
C4 C13 1.400(4) . ?
C5 C6 1.382(4) . ?
C5 H21 0.9500 . ?
C6 C11 1.390(4) . ?
C6 C7 1.540(4) . ?
C7 C10 1.516(5) . ?
C7 C8 1.521(5) . ?
C7 C9 1.531(5) . ?
C8 H2 0.9800 . ?
C8 H4 0.9800 . ?
C8 H3 0.9800 . ?
C9 H7 0.9800 . ?
C9 H5 0.9800 . ?
C9 H6 0.9800 . ?
C10 H8 0.9800 . ?
C10 H9 0.9800 . ?
C10 H10 0.9800 . ?
C11 C12 1.395(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.432(4) . ?
C12 C14 1.544(4) . ?
C14 C16 1.533(4) . ?
C14 C17 1.540(4) . ?
C14 C15 1.542(5) . ?
C15 H12 0.9800 . ?
C15 H14 0.9800 . ?
C15 H13 0.9800 . ?
C16 H17 0.9800 . ?
C16 H16 0.9800 . ?
C16 H15 0.9800 . ?
C17 H20 0.9800 . ?
C17 H19 0.9800 . ?
C17 H18 0.9800 . ?
C18 C19 1.414(4) . ?
C18 H43 0.9500 . ?
C19 C20 1.377(4) . ?
C19 H22 0.9500 . ?
C20 C21 1.480(3) . ?
C21 C30 1.388(4) . ?
C21 C22 1.415(3) . ?
C22 C23 1.427(4) . ?
C23 C28 1.389(4) . ?
C23 C24 1.552(4) . ?
C24 C25 1.529(5) . ?
C24 C26 1.535(4) . ?
C24 C27 1.543(4) . ?
C25 H23 0.9800 . ?
C25 H24 0.9800 . ?
C25 H25 0.9800 . ?
C26 H27 0.9800 . ?
C26 H26 0.9800 . ?
C26 H28 0.9800 . ?
C27 H29 0.9800 . ?
C27 H30 0.9800 . ?
C27 H31 0.9800 . ?
C28 C29 1.398(4) . ?
C28 H42 0.9500 . ?
C29 C30 1.383(4) . ?
C29 C31 1.524(4) . ?
C30 H32 0.9500 . ?
C31 C33 1.531(4) . ?
C31 C34 1.533(4) . ?
C31 C32 1.537(4) . ?
C32 H34 0.9800 . ?
C32 H35 0.9800 . ?
C32 H33 0.9800 . ?
C33 H37 0.9800 . ?
C33 H36 0.9800 . ?
C33 H38 0.9800 . ?
C34 H39 0.9800 . ?
C34 H40 0.9800 . ?
C34 H41 0.9800 . ?
C35 C40 1.389(4) . ?
C35 C36 1.396(4) . ?
C36 C37 1.383(4) . ?
C36 H49 0.9500 . ?
C37 C38 1.372(4) . ?
C37 H48 0.9500 . ?
C38 C39 1.386(4) . ?
C38 H47 0.9500 . ?
C39 C40 1.382(4) . ?
C39 H45 0.9500 . ?
C40 H46 0.9500 . ?
C41 C42 1.389(4) . ?
C41 C46 1.397(4) . ?
C42 C43 1.390(4) . ?
C42 H54 0.9500 . ?
C43 C44 1.375(5) . ?
C43 H53 0.9500 . ?
C44 C45 1.378(5) . ?
C44 H52 0.9500 . ?
C45 C46 1.386(4) . ?
C45 H51 0.9500 . ?
C46 H50 0.9500 . ?
C47 C48 1.381(4) . ?
C47 C52 1.390(4) . ?
C48 C49 1.382(4) . ?
C48 H59 0.9500 . ?
C49 C50 1.376(5) . ?
C49 H55 0.9500 . ?
C50 C51 1.377(5) . ?
C50 H56 0.9500 . ?
C51 C52 1.383(4) . ?
C51 H57 0.9500 . ?
C52 H58 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pt1 S1 89.42(2) . . ?
P1 Pt1 C2 170.89(6) . . ?
S1 Pt1 C2 81.67(7) . . ?
P1 Pt1 C1 154.43(6) . . ?
S1 Pt1 C1 115.88(6) . . ?
C2 Pt1 C1 34.26(9) . . ?
P1 Pt1 S2 80.01(2) . . ?
S1 Pt1 S2 166.55(2) . . ?
C2 Pt1 S2 109.08(7) . . ?
C1 Pt1 S2 75.44(6) . . ?
C13 S1 Pt1 118.66(10) . . ?
C22 S2 Pt1 116.31(8) . . ?
C35 P1 C41 101.51(12) . . ?
C35 P1 C47 107.98(12) . . ?
C41 P1 C47 103.10(12) . . ?
C35 P1 Pt1 112.14(9) . . ?
C41 P1 Pt1 120.29(8) . . ?
C47 P1 Pt1 110.76(9) . . ?
C2 C1 C20 120.3(2) . . ?
C2 C1 Pt1 71.84(15) . . ?
C20 C1 Pt1 102.26(16) . . ?
C2 C1 H44 119.9 . . ?
C20 C1 H44 119.9 . . ?
Pt1 C1 H44 95.7 . . ?
C1 C2 C3 119.8(3) . . ?
C1 C2 Pt1 73.89(14) . . ?
C3 C2 Pt1 102.32(17) . . ?
C1 C2 H1 120.1 . . ?
C3 C2 H1 120.1 . . ?
Pt1 C2 H1 93.7 . . ?
C18 C3 C2 119.2(2) . . ?
C18 C3 C4 125.0(2) . . ?
C2 C3 C4 115.8(2) . . ?
C5 C4 C13 122.4(3) . . ?
C5 C4 C3 118.7(3) . . ?
C13 C4 C3 118.8(2) . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H21 119.6 . . ?
C4 C5 H21 119.6 . . ?
C5 C6 C11 116.6(3) . . ?
C5 C6 C7 122.2(3) . . ?
C11 C6 C7 121.2(3) . . ?
C10 C7 C8 108.3(3) . . ?
C10 C7 C9 109.0(3) . . ?
C8 C7 C9 107.6(3) . . ?
C10 C7 C6 110.5(3) . . ?
C8 C7 C6 112.4(3) . . ?
C9 C7 C6 108.9(3) . . ?
C7 C8 H2 109.5 . . ?
C7 C8 H4 109.5 . . ?
H2 C8 H4 109.5 . . ?
C7 C8 H3 109.5 . . ?
H2 C8 H3 109.5 . . ?
H4 C8 H3 109.5 . . ?
C7 C9 H7 109.5 . . ?
C7 C9 H5 109.5 . . ?
H7 C9 H5 109.5 . . ?
C7 C9 H6 109.5 . . ?
H7 C9 H6 109.5 . . ?
H5 C9 H6 109.5 . . ?
C7 C10 H8 109.5 . . ?
C7 C10 H9 109.5 . . ?
H8 C10 H9 109.5 . . ?
C7 C10 H10 109.5 . . ?
H8 C10 H10 109.5 . . ?
H9 C10 H10 109.5 . . ?
C6 C11 C12 125.5(3) . . ?
C6 C11 H11 117.3 . . ?
C12 C11 H11 117.3 . . ?
C11 C12 C13 116.8(3) . . ?
C11 C12 C14 119.1(2) . . ?
C13 C12 C14 124.1(3) . . ?
C4 C13 C12 117.9(2) . . ?
C4 C13 S1 121.0(2) . . ?
C12 C13 S1 120.7(2) . . ?
C16 C14 C17 106.2(3) . . ?
C16 C14 C12 111.0(3) . . ?
C17 C14 C12 112.4(3) . . ?
C16 C14 C15 110.4(3) . . ?
C17 C14 C15 105.9(3) . . ?
C12 C14 C15 110.7(3) . . ?
C14 C15 H12 109.5 . . ?
C14 C15 H14 109.5 . . ?
H12 C15 H14 109.5 . . ?
C14 C15 H13 109.5 . . ?
H12 C15 H13 109.5 . . ?
H14 C15 H13 109.5 . . ?
C14 C16 H17 109.5 . . ?
C14 C16 H16 109.5 . . ?
H17 C16 H16 109.5 . . ?
C14 C16 H15 109.5 . . ?
H17 C16 H15 109.5 . . ?
H16 C16 H15 109.5 . . ?
C14 C17 H20 109.5 . . ?
C14 C17 H19 109.5 . . ?
H20 C17 H19 109.5 . . ?
C14 C17 H18 109.5 . . ?
H20 C17 H18 109.5 . . ?
H19 C17 H18 109.5 . . ?
C3 C18 C19 120.5(2) . . ?
C3 C18 H43 119.8 . . ?
C19 C18 H43 119.8 . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H22 119.5 . . ?
C18 C19 H22 119.5 . . ?
C19 C20 C1 118.3(2) . . ?
C19 C20 C21 122.2(2) . . ?
C1 C20 C21 119.2(2) . . ?
C30 C21 C22 121.5(2) . . ?
C30 C21 C20 118.8(2) . . ?
C22 C21 C20 119.6(2) . . ?
C21 C22 C23 118.1(2) . . ?
C21 C22 S2 122.35(19) . . ?
C23 C22 S2 119.50(19) . . ?
C28 C23 C22 117.2(2) . . ?
C28 C23 C24 118.4(2) . . ?
C22 C23 C24 124.4(2) . . ?
C25 C24 C26 110.7(3) . . ?
C25 C24 C27 106.5(3) . . ?
C26 C24 C27 105.9(3) . . ?
C25 C24 C23 111.8(3) . . ?
C26 C24 C23 110.3(2) . . ?
C27 C24 C23 111.4(2) . . ?
C24 C25 H23 109.5 . . ?
C24 C25 H24 109.5 . . ?
H23 C25 H24 109.5 . . ?
C24 C25 H25 109.5 . . ?
H23 C25 H25 109.5 . . ?
H24 C25 H25 109.5 . . ?
C24 C26 H27 109.5 . . ?
C24 C26 H26 109.5 . . ?
H27 C26 H26 109.5 . . ?
C24 C26 H28 109.5 . . ?
H27 C26 H28 109.5 . . ?
H26 C26 H28 109.5 . . ?
C24 C27 H29 109.5 . . ?
C24 C27 H30 109.5 . . ?
H29 C27 H30 109.5 . . ?
C24 C27 H31 109.5 . . ?
H29 C27 H31 109.5 . . ?
H30 C27 H31 109.5 . . ?
C23 C28 C29 125.1(2) . . ?
C23 C28 H42 117.4 . . ?
C29 C28 H42 117.4 . . ?
C30 C29 C28 116.4(3) . . ?
C30 C29 C31 123.2(2) . . ?
C28 C29 C31 120.3(2) . . ?
C29 C30 C21 121.5(2) . . ?
C29 C30 H32 119.3 . . ?
C21 C30 H32 119.3 . . ?
C29 C31 C33 110.7(2) . . ?
C29 C31 C34 111.6(2) . . ?
C33 C31 C34 107.8(3) . . ?
C29 C31 C32 108.1(2) . . ?
C33 C31 C32 108.8(2) . . ?
C34 C31 C32 109.8(2) . . ?
C31 C32 H34 109.5 . . ?
C31 C32 H35 109.5 . . ?
H34 C32 H35 109.5 . . ?
C31 C32 H33 109.5 . . ?
H34 C32 H33 109.5 . . ?
H35 C32 H33 109.5 . . ?
C31 C33 H37 109.5 . . ?
C31 C33 H36 109.5 . . ?
H37 C33 H36 109.5 . . ?
C31 C33 H38 109.5 . . ?
H37 C33 H38 109.5 . . ?
H36 C33 H38 109.5 . . ?
C31 C34 H39 109.5 . . ?
C31 C34 H40 109.5 . . ?
H39 C34 H40 109.5 . . ?
C31 C34 H41 109.5 . . ?
H39 C34 H41 109.5 . . ?
H40 C34 H41 109.5 . . ?
C40 C35 C36 118.8(2) . . ?
C40 C35 P1 122.4(2) . . ?
C36 C35 P1 118.8(2) . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H49 119.7 . . ?
C35 C36 H49 119.7 . . ?
C38 C37 C36 120.3(3) . . ?
C38 C37 H48 119.9 . . ?
C36 C37 H48 119.9 . . ?
C37 C38 C39 119.5(3) . . ?
C37 C38 H47 120.2 . . ?
C39 C38 H47 120.2 . . ?
C40 C39 C38 120.8(3) . . ?
C40 C39 H45 119.6 . . ?
C38 C39 H45 119.6 . . ?
C39 C40 C35 120.0(3) . . ?
C39 C40 H46 120.0 . . ?
C35 C40 H46 120.0 . . ?
C42 C41 C46 118.9(3) . . ?
C42 C41 P1 122.5(2) . . ?
C46 C41 P1 118.5(2) . . ?
C43 C42 C41 120.3(3) . . ?
C43 C42 H54 119.8 . . ?
C41 C42 H54 119.8 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H53 119.9 . . ?
C42 C43 H53 119.9 . . ?
C43 C44 C45 119.9(3) . . ?
C43 C44 H52 120.0 . . ?
C45 C44 H52 120.0 . . ?
C44 C45 C46 120.5(3) . . ?
C44 C45 H51 119.7 . . ?
C46 C45 H51 119.7 . . ?
C45 C46 C41 120.0(3) . . ?
C45 C46 H50 120.0 . . ?
C41 C46 H50 120.0 . . ?
C48 C47 C52 119.0(3) . . ?
C48 C47 P1 123.8(2) . . ?
C52 C47 P1 117.2(2) . . ?
C47 C48 C49 120.3(3) . . ?
C47 C48 H59 119.8 . . ?
C49 C48 H59 119.8 . . ?
C50 C49 C48 120.6(3) . . ?
C50 C49 H55 119.7 . . ?
C48 C49 H55 119.7 . . ?
C51 C50 C49 119.5(3) . . ?
C51 C50 H56 120.3 . . ?
C49 C50 H56 120.3 . . ?
C50 C51 C52 120.3(3) . . ?
C50 C51 H57 119.8 . . ?
C52 C51 H57 119.8 . . ?
C51 C52 C47 120.3(3) . . ?
C51 C52 H58 119.9 . . ?
C47 C52 H58 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 C1 C2 C3 -1.3(4) . . . . ?
Pt1 C1 C2 C3 -95.2(2) . . . . ?
C20 C1 C2 Pt1 93.9(2) . . . . ?
C1 C2 C3 C18 -5.4(4) . . . . ?
Pt1 C2 C3 C18 -83.8(3) . . . . ?
C1 C2 C3 C4 174.2(2) . . . . ?
Pt1 C2 C3 C4 95.8(2) . . . . ?
C18 C3 C4 C5 -56.3(4) . . . . ?
C2 C3 C4 C5 124.1(3) . . . . ?
C18 C3 C4 C13 126.1(3) . . . . ?
C2 C3 C4 C13 -53.5(3) . . . . ?
C13 C4 C5 C6 1.2(4) . . . . ?
C3 C4 C5 C6 -176.3(3) . . . . ?
C4 C5 C6 C11 0.7(4) . . . . ?
C4 C5 C6 C7 -178.3(3) . . . . ?
C5 C6 C7 C10 -126.4(3) . . . . ?
C11 C6 C7 C10 54.6(4) . . . . ?
C5 C6 C7 C8 -5.3(5) . . . . ?
C11 C6 C7 C8 175.8(3) . . . . ?
C5 C6 C7 C9 113.9(4) . . . . ?
C11 C6 C7 C9 -65.1(4) . . . . ?
C5 C6 C11 C12 -0.7(5) . . . . ?
C7 C6 C11 C12 178.3(3) . . . . ?
C6 C11 C12 C13 -1.1(4) . . . . ?
C6 C11 C12 C14 179.4(3) . . . . ?
C5 C4 C13 C12 -3.0(4) . . . . ?
C3 C4 C13 C12 174.6(2) . . . . ?
C5 C4 C13 S1 170.5(2) . . . . ?
C3 C4 C13 S1 -12.0(4) . . . . ?
C11 C12 C13 C4 2.8(4) . . . . ?
C14 C12 C13 C4 -177.7(3) . . . . ?
C11 C12 C13 S1 -170.7(2) . . . . ?
C14 C12 C13 S1 8.8(4) . . . . ?
Pt1 S1 C13 C4 19.8(3) . . . . ?
Pt1 S1 C13 C12 -166.89(19) . . . . ?
C11 C12 C14 C16 112.7(3) . . . . ?
C13 C12 C14 C16 -66.7(4) . . . . ?
C11 C12 C14 C17 -6.1(4) . . . . ?
C13 C12 C14 C17 174.5(3) . . . . ?
C11 C12 C14 C15 -124.4(3) . . . . ?
C13 C12 C14 C15 56.2(4) . . . . ?
C2 C3 C18 C19 5.3(4) . . . . ?
C4 C3 C18 C19 -174.3(3) . . . . ?
C3 C18 C19 C20 1.7(4) . . . . ?
C18 C19 C20 C1 -8.4(4) . . . . ?
C18 C19 C20 C21 166.3(2) . . . . ?
C2 C1 C20 C19 8.2(4) . . . . ?
Pt1 C1 C20 C19 84.1(2) . . . . ?
C2 C1 C20 C21 -166.7(2) . . . . ?
Pt1 C1 C20 C21 -90.8(2) . . . . ?
C19 C20 C21 C30 48.4(4) . . . . ?
C1 C20 C21 C30 -136.9(3) . . . . ?
C19 C20 C21 C22 -129.2(3) . . . . ?
C1 C20 C21 C22 45.5(3) . . . . ?
C30 C21 C22 C23 -1.6(4) . . . . ?
C20 C21 C22 C23 175.9(2) . . . . ?
C30 C21 C22 S2 177.5(2) . . . . ?
C20 C21 C22 S2 -5.1(4) . . . . ?
Pt1 S2 C22 C21 20.4(3) . . . . ?
Pt1 S2 C22 C23 -160.52(18) . . . . ?
C21 C22 C23 C28 3.2(4) . . . . ?
S2 C22 C23 C28 -175.9(2) . . . . ?
C21 C22 C23 C24 -176.6(3) . . . . ?
S2 C22 C23 C24 4.3(4) . . . . ?
C28 C23 C24 C25 120.5(3) . . . . ?
C22 C23 C24 C25 -59.8(4) . . . . ?
C28 C23 C24 C26 -115.9(3) . . . . ?
C22 C23 C24 C26 63.8(4) . . . . ?
C28 C23 C24 C27 1.4(4) . . . . ?
C22 C23 C24 C27 -178.9(3) . . . . ?
C22 C23 C28 C29 -2.3(4) . . . . ?
C24 C23 C28 C29 177.4(3) . . . . ?
C23 C28 C29 C30 -0.3(4) . . . . ?
C23 C28 C29 C31 176.8(3) . . . . ?
C28 C29 C30 C21 2.1(4) . . . . ?
C31 C29 C30 C21 -175.0(3) . . . . ?
C22 C21 C30 C29 -1.1(4) . . . . ?
C20 C21 C30 C29 -178.6(2) . . . . ?
C30 C29 C31 C33 -136.4(3) . . . . ?
C28 C29 C31 C33 46.7(4) . . . . ?
C30 C29 C31 C34 -16.3(4) . . . . ?
C28 C29 C31 C34 166.8(3) . . . . ?
C30 C29 C31 C32 104.5(3) . . . . ?
C28 C29 C31 C32 -72.4(3) . . . . ?
C41 P1 C35 C40 135.6(2) . . . . ?
C47 P1 C35 C40 -116.4(2) . . . . ?
Pt1 P1 C35 C40 5.9(2) . . . . ?
C41 P1 C35 C36 -43.9(2) . . . . ?
C47 P1 C35 C36 64.1(2) . . . . ?
Pt1 P1 C35 C36 -173.61(17) . . . . ?
C40 C35 C36 C37 3.2(4) . . . . ?
P1 C35 C36 C37 -177.29(19) . . . . ?
C35 C36 C37 C38 -1.9(4) . . . . ?
C36 C37 C38 C39 -0.6(4) . . . . ?
C37 C38 C39 C40 1.8(5) . . . . ?
C38 C39 C40 C35 -0.5(4) . . . . ?
C36 C35 C40 C39 -2.0(4) . . . . ?
P1 C35 C40 C39 178.5(2) . . . . ?
C35 P1 C41 C42 123.1(2) . . . . ?
C47 P1 C41 C42 11.4(3) . . . . ?
Pt1 P1 C41 C42 -112.5(2) . . . . ?
C35 P1 C41 C46 -53.6(2) . . . . ?
C47 P1 C41 C46 -165.4(2) . . . . ?
Pt1 P1 C41 C46 70.7(2) . . . . ?
C46 C41 C42 C43 0.1(4) . . . . ?
P1 C41 C42 C43 -176.6(2) . . . . ?
C41 C42 C43 C44 0.1(5) . . . . ?
C42 C43 C44 C45 0.0(5) . . . . ?
C43 C44 C45 C46 -0.3(5) . . . . ?
C44 C45 C46 C41 0.5(4) . . . . ?
C42 C41 C46 C45 -0.4(4) . . . . ?
P1 C41 C46 C45 176.4(2) . . . . ?
C35 P1 C47 C48 -15.1(3) . . . . ?
C41 P1 C47 C48 91.9(3) . . . . ?
Pt1 P1 C47 C48 -138.2(2) . . . . ?
C35 P1 C47 C52 165.9(2) . . . . ?
C41 P1 C47 C52 -87.2(2) . . . . ?
Pt1 P1 C47 C52 42.7(2) . . . . ?
C52 C47 C48 C49 0.2(5) . . . . ?
P1 C47 C48 C49 -178.9(3) . . . . ?
C47 C48 C49 C50 0.2(6) . . . . ?
C48 C49 C50 C51 -0.7(6) . . . . ?
C49 C50 C51 C52 0.8(6) . . . . ?
C50 C51 C52 C47 -0.4(5) . . . . ?
C48 C47 C52 C51 -0.1(4) . . . . ?
P1 C47 C52 C51 179.1(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C40 H46 S2 0.95 2.94 3.408(3) 111.7 . yes
C40 H46 S2 0.95 2.94 3.408(3) 111.7 . yes
C40 H46 S2 0.95 2.94 3.408(3) 111.7 . yes
C40 H46 S2 0.95 2.94 3.408(3) 111.7 . yes
C40 H46 S2 0.95 2.94 3.408(3) 111.7 . yes

_refine_diff_density_max         2.251
_refine_diff_density_min         -2.308
_refine_diff_density_rms         0.161

####################################################################### 
# 
# 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_shelx_CCDC8
_database_code_depnum_ccdc_archive 'CCDC 1960804'
loop_
_audit_author_name
_audit_author_address
'Hartmut Schubert'
;Eberhard Karls Universitaet Tuebingen
Germany
;
_audit_update_record             
;
2019-10-22 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H93 B F24 P Pd S2'
_chemical_formula_weight         1890.98

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'
F F 0.0171 0.0103 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_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                   15.9777(3)
_cell_length_b                   17.5645(3)
_cell_length_c                   19.4418(3)
_cell_angle_alpha                111.6280(10)
_cell_angle_beta                 102.1630(10)
_cell_angle_gamma                92.6780(10)
_cell_volume                     4911.50(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9475
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      26.34

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             1942
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.335
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6540
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            134048
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.316
_diffrn_reflns_theta_max         26.402
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             20034
_reflns_number_gt                15072
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0591P)²+5.9232P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20034
_refine_ls_number_parameters     1231
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1243
_refine_ls_wR_factor_gt          0.1113
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.029
_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
C1 C 0.59025(19) 0.88511(19) 0.77659(17) 0.0241(6) Uani 1 1 d . . . . .
H1 H 0.579477 0.943021 0.803505 0.029 Uiso 1 1 calc R U . . .
C2 C 0.6719(2) 0.8719(2) 0.82631(19) 0.0369(8) Uani 1 1 d . . . . .
H2A H 0.685494 0.815270 0.801262 0.044 Uiso 1 1 calc R U . . .
H2B H 0.721339 0.911632 0.831928 0.044 Uiso 1 1 calc R U . . .
C3 C 0.6585(3) 0.8839(3) 0.9053(2) 0.0511(11) Uani 1 1 d . . . . .
H3A H 0.710787 0.872962 0.935911 0.061 Uiso 1 1 calc R U . . .
H3B H 0.650025 0.941992 0.931980 0.061 Uiso 1 1 calc R U . . .
C4 C 0.5001(3) 0.8399(3) 0.8506(2) 0.0476(10) Uani 1 1 d . . . . .
H4A H 0.486673 0.896531 0.875855 0.057 Uiso 1 1 calc R U . . .
H4B H 0.450826 0.800264 0.845532 0.057 Uiso 1 1 calc R U . . .
C5 C 0.5117(2) 0.8278(2) 0.77076(19) 0.0356(8) Uani 1 1 d . . . . .
H5A H 0.519258 0.769614 0.743451 0.043 Uiso 1 1 calc R U . . .
H5B H 0.459156 0.839570 0.741045 0.043 Uiso 1 1 calc R U . . .
C6 C 0.50482(19) 0.90045(17) 0.63354(17) 0.0227(6) Uani 1 1 d . . . . .
H6 H 0.458165 0.858105 0.629826 0.027 Uiso 1 1 calc R U . . .
C7 C 0.5017(2) 0.88932(19) 0.55074(18) 0.0264(7) Uani 1 1 d . . . . .
H7A H 0.543288 0.932690 0.550406 0.032 Uiso 1 1 calc R U . . .
H7B H 0.518327 0.834800 0.523218 0.032 Uiso 1 1 calc R U . . .
C8 C 0.4106(2) 0.8951(2) 0.5106(2) 0.0337(8) Uani 1 1 d . . . . .
H8A H 0.409711 0.889959 0.457998 0.040 Uiso 1 1 calc R U . . .
H8B H 0.370075 0.848818 0.507287 0.040 Uiso 1 1 calc R U . . .
C9 C 0.3810(3) 0.9762(2) 0.5527(2) 0.0429(9) Uani 1 1 d . . . . .
H9A H 0.320657 0.976496 0.526977 0.051 Uiso 1 1 calc R U . . .
H9B H 0.417640 1.022221 0.551026 0.051 Uiso 1 1 calc R U . . .
C10 C 0.3865(2) 0.9892(2) 0.6356(2) 0.0428(9) Uani 1 1 d . . . . .
H10A H 0.345306 0.946335 0.637294 0.051 Uiso 1 1 calc R U . . .
H10B H 0.369641 1.043861 0.662373 0.051 Uiso 1 1 calc R U . . .
C11 C 0.4782(2) 0.9846(2) 0.6769(2) 0.0355(8) Uani 1 1 d . . . . .
H11A H 0.479560 0.991011 0.729933 0.043 Uiso 1 1 calc R U . . .
H11B H 0.519160 1.029874 0.678869 0.043 Uiso 1 1 calc R U . . .
C12 C 0.69654(19) 0.95643(17) 0.70253(17) 0.0233(6) Uani 1 1 d . . . . .
H12 H 0.748946 0.935930 0.724235 0.028 Uiso 1 1 calc R U . . .
C13 C 0.71277(19) 0.96307(19) 0.62990(18) 0.0259(7) Uani 1 1 d . . . . .
H13A H 0.712713 0.907167 0.591552 0.031 Uiso 1 1 calc R U . . .
H13B H 0.665992 0.988674 0.608019 0.031 Uiso 1 1 calc R U . . .
C14 C 0.7996(2) 1.01544(19) 0.6485(2) 0.0301(7) Uani 1 1 d . . . . .
H14A H 0.846555 0.987350 0.666534 0.036 Uiso 1 1 calc R U . . .
H14B H 0.808734 1.021054 0.601714 0.036 Uiso 1 1 calc R U . . .
C15 C 0.8034(2) 1.1009(2) 0.7097(2) 0.0399(9) Uani 1 1 d . . . . .
H15A H 0.861725 1.132011 0.723226 0.048 Uiso 1 1 calc R U . . .
H15B H 0.761120 1.131561 0.689355 0.048 Uiso 1 1 calc R U . . .
C16 C 0.7833(2) 1.0950(2) 0.7807(2) 0.0404(9) Uani 1 1 d . . . . .
H16A H 0.782581 1.151334 0.818050 0.048 Uiso 1 1 calc R U . . .
H16B H 0.829643 1.070398 0.804445 0.048 Uiso 1 1 calc R U . . .
C17 C 0.6962(2) 1.0426(2) 0.7627(2) 0.0406(9) Uani 1 1 d . . . . .
H17A H 0.648871 1.069247 0.743070 0.049 Uiso 1 1 calc R U . . .
H17B H 0.686542 1.037716 0.809651 0.049 Uiso 1 1 calc R U . . .
C18 C 0.43646(18) 0.62122(16) 0.57826(16) 0.0178(6) Uani 1 1 d . . . . .
C19 C 0.47793(18) 0.56967(17) 0.61115(16) 0.0182(6) Uani 1 1 d . . . . .
C20 C 0.42896(18) 0.50943(17) 0.62275(16) 0.0203(6) Uani 1 1 d . . . . .
H20 H 0.457882 0.476189 0.646533 0.024 Uiso 1 1 calc R U . . .
C21 C 0.33953(18) 0.49686(18) 0.60056(17) 0.0224(6) Uani 1 1 d . . . . .
C22 C 0.2863(2) 0.4330(2) 0.6168(2) 0.0384(9) Uani 1 1 d . . . . .
C401 C 0.2215(4) 0.4903(4) 0.6711(4) 0.0343(16) Uani 0.562(6) 1 d . . P A 1
H40A H 0.257761 0.532353 0.718273 0.051 Uiso 0.562(6) 1 calc R U P A 1
H40B H 0.185307 0.517357 0.642172 0.051 Uiso 0.562(6) 1 calc R U P A 1
H40C H 0.184490 0.453756 0.683556 0.051 Uiso 0.562(6) 1 calc R U P A 1
C400 C 0.3365(4) 0.3990(4) 0.6691(4) 0.0309(16) Uani 0.562(6) 1 d . . P A 1
H40D H 0.376326 0.443745 0.711722 0.046 Uiso 0.562(6) 1 calc R U P A 1
H40E H 0.297002 0.372831 0.688744 0.046 Uiso 0.562(6) 1 calc R U P A 1
H40F H 0.369614 0.357776 0.641432 0.046 Uiso 0.562(6) 1 calc R U P A 1
C402 C 0.2244(4) 0.3751(4) 0.5506(4) 0.0285(15) Uani 0.562(6) 1 d . . P A 1
H40G H 0.195143 0.404377 0.520336 0.043 Uiso 0.562(6) 1 calc R U P A 1
H40H H 0.254266 0.333140 0.519596 0.043 Uiso 0.562(6) 1 calc R U P A 1
H40I H 0.181654 0.348195 0.566907 0.043 Uiso 0.562(6) 1 calc R U P A 1
C502 C 0.3282(5) 0.3409(4) 0.5740(5) 0.0290(19) Uani 0.438(6) 1 d . . P A 2
H50A H 0.318016 0.327114 0.519048 0.043 Uiso 0.438(6) 1 calc R U P A 2
H50B H 0.390471 0.348297 0.596565 0.043 Uiso 0.438(6) 1 calc R U P A 2
H50C H 0.299477 0.295886 0.582724 0.043 Uiso 0.438(6) 1 calc R U P A 2
C501 C 0.3042(5) 0.4464(6) 0.6940(4) 0.033(2) Uani 0.438(6) 1 d . . P A 2
H50D H 0.366780 0.459834 0.715773 0.049 Uiso 0.438(6) 1 calc R U P A 2
H50E H 0.275526 0.492505 0.720727 0.049 Uiso 0.438(6) 1 calc R U P A 2
H50F H 0.282932 0.396394 0.699672 0.049 Uiso 0.438(6) 1 calc R U P A 2
C500 C 0.1957(5) 0.4118(5) 0.5715(5) 0.0252(18) Uani 0.438(6) 1 d . . P A 2
H50G H 0.193929 0.404371 0.518693 0.038 Uiso 0.438(6) 1 calc R U P A 2
H50H H 0.170229 0.360389 0.572340 0.038 Uiso 0.438(6) 1 calc R U P A 2
H50I H 0.162824 0.456500 0.593394 0.038 Uiso 0.438(6) 1 calc R U P A 2
C28 C 0.29963(18) 0.54787(18) 0.56655(16) 0.0207(6) Uani 1 1 d . . . . .
H28 H 0.238389 0.539149 0.549554 0.025 Uiso 1 1 calc R U . . .
C29 C 0.34516(18) 0.61057(17) 0.55644(16) 0.0185(6) Uani 1 1 d . . . . .
C30 C 0.29551(17) 0.66960(17) 0.53012(17) 0.0196(6) Uani 1 1 d . . . . .
C31 C 0.28188(18) 0.66477(17) 0.45516(17) 0.0211(6) Uani 1 1 d . . . . .
C32 C 0.23273(19) 0.72005(18) 0.43434(18) 0.0251(7) Uani 1 1 d . . . . .
H32 H 0.222661 0.716599 0.383282 0.030 Uiso 1 1 calc R U . . .
C33 C 0.19816(19) 0.77985(18) 0.4859(2) 0.0278(7) Uani 1 1 d . . . . .
C34 C 0.2131(2) 0.78358(19) 0.55981(19) 0.0283(7) Uani 1 1 d . . . . .
H34 H 0.190080 0.824467 0.595750 0.034 Uiso 1 1 calc R U . . .
C35 C 0.26084(19) 0.72936(18) 0.58331(18) 0.0242(6) Uani 1 1 d . . . . .
C36 C 0.2728(2) 0.7353(2) 0.66421(19) 0.0331(7) Uani 1 1 d . . . . .
H36A H 0.260995 0.789566 0.696141 0.050 Uiso 1 1 calc R U . . .
H36B H 0.332401 0.728185 0.683834 0.050 Uiso 1 1 calc R U . . .
H36C H 0.232834 0.691889 0.665259 0.050 Uiso 1 1 calc R U . . .
C37 C 0.1465(2) 0.8403(2) 0.4622(2) 0.0402(9) Uani 1 1 d . . . . .
H37A H 0.085054 0.825377 0.457340 0.060 Uiso 1 1 calc R U . . .
H37B H 0.154928 0.838145 0.413075 0.060 Uiso 1 1 calc R U . . .
H37C H 0.166215 0.896356 0.500931 0.060 Uiso 1 1 calc R U . . .
C38 C 0.3185(2) 0.60163(19) 0.39740(18) 0.0268(7) Uani 1 1 d . . . . .
H38A H 0.300139 0.606325 0.347910 0.040 Uiso 1 1 calc R U . . .
H38B H 0.297461 0.546120 0.392546 0.040 Uiso 1 1 calc R U . . .
H38C H 0.381723 0.611200 0.414023 0.040 Uiso 1 1 calc R U . . .
C39 C 0.57243(18) 0.58372(16) 0.63780(16) 0.0183(6) Uani 1 1 d . . . . .
C40 C 0.62309(18) 0.59337(16) 0.58905(17) 0.0179(6) Uani 1 1 d . . . . .
C41 C 0.71064(18) 0.62040(17) 0.61786(17) 0.0189(6) Uani 1 1 d . . . . .
C42 C 0.75063(17) 0.63833(16) 0.69560(17) 0.0184(6) Uani 1 1 d . . . . .
C43 C 0.70217(18) 0.62005(17) 0.74036(17) 0.0202(6) Uani 1 1 d . . . . .
C44 C 0.61342(19) 0.59311(17) 0.71100(17) 0.0205(6) Uani 1 1 d . . . . .
C45 C 0.83904(18) 0.68227(17) 0.72662(16) 0.0202(6) Uani 1 1 d . . . . .
C46 C 0.85804(18) 0.75160(18) 0.70913(16) 0.0206(6) Uani 1 1 d . . . . .
C47 C 0.94368(19) 0.79402(18) 0.73717(17) 0.0242(6) Uani 1 1 d . . . . .
C48 C 0.96918(19) 0.8706(2) 0.72540(19) 0.0275(7) Uani 1 1 d . . . . .
C49 C 0.99296(19) 0.8642(2) 0.6582(2) 0.0331(8) Uani 1 1 d . . . . .
C50 C 1.0203(2) 0.9366(3) 0.6510(2) 0.0430(10) Uani 1 1 d . . . . .
H50 H 1.036075 0.933047 0.605591 0.052 Uiso 1 1 calc R U . . .
C51 C 1.0251(2) 1.0134(3) 0.7079(3) 0.0469(11) Uani 1 1 d . . . . .
C52 C 1.0543(3) 1.0913(3) 0.6984(3) 0.0695(15) Uani 1 1 d . . . . .
H52A H 1.114744 1.092229 0.695329 0.104 Uiso 1 1 calc R U . . .
H52B H 1.048837 1.139766 0.742168 0.104 Uiso 1 1 calc R U . . .
H52C H 1.018117 1.092506 0.651403 0.104 Uiso 1 1 calc R U . . .
C53 C 1.0017(2) 1.0184(2) 0.7739(2) 0.0435(10) Uani 1 1 d . . . . .
H53 H 1.004970 1.071019 0.813336 0.052 Uiso 1 1 calc R U . . .
C54 C 0.9734(2) 0.9473(2) 0.7834(2) 0.0334(8) Uani 1 1 d . . . . .
C55 C 0.9490(3) 0.9547(2) 0.8564(2) 0.0440(9) Uani 1 1 d . . . . .
H55A H 0.890781 0.925081 0.844066 0.066 Uiso 1 1 calc R U . . .
H55B H 0.949869 1.013104 0.887852 0.066 Uiso 1 1 calc R U . . .
H55C H 0.990332 0.930550 0.884545 0.066 Uiso 1 1 calc R U . . .
C56 C 0.9892(2) 0.7812(2) 0.5959(2) 0.0409(9) Uani 1 1 d . . . . .
H56A H 1.008613 0.788560 0.553932 0.061 Uiso 1 1 calc R U . . .
H56B H 0.929630 0.752991 0.577154 0.061 Uiso 1 1 calc R U . . .
H56C H 1.026854 0.747860 0.616031 0.061 Uiso 1 1 calc R U . . .
C57 C 1.00544(19) 0.76525(19) 0.77899(18) 0.0267(7) Uani 1 1 d . . . . .
H57 H 1.063116 0.792561 0.795708 0.032 Uiso 1 1 calc R U . . .
C58 C 0.98742(19) 0.69787(19) 0.79804(18) 0.0253(7) Uani 1 1 d . . . . .
C59 C 0.90280(18) 0.65778(18) 0.77143(17) 0.0233(6) Uani 1 1 d . . . . .
H59 H 0.888354 0.612487 0.784292 0.028 Uiso 1 1 calc R U . . .
C60 C 1.0609(2) 0.6688(2) 0.8430(2) 0.0329(8) Uani 1 1 d . . . . .
C61 C 1.1216(2) 0.6331(3) 0.7909(3) 0.0557(11) Uani 1 1 d . . . . .
H61A H 1.143636 0.675631 0.775387 0.084 Uiso 1 1 calc R U . . .
H61B H 1.170036 0.615246 0.818668 0.084 Uiso 1 1 calc R U . . .
H61C H 1.089725 0.585690 0.745573 0.084 Uiso 1 1 calc R U . . .
C62 C 1.1105(2) 0.7420(2) 0.9151(2) 0.0429(9) Uani 1 1 d . . . . .
H62A H 1.132666 0.785479 0.900676 0.064 Uiso 1 1 calc R U . . .
H62B H 1.071627 0.763808 0.948343 0.064 Uiso 1 1 calc R U . . .
H62C H 1.158913 0.723484 0.942194 0.064 Uiso 1 1 calc R U . . .
C63 C 1.0270(2) 0.6018(2) 0.8668(3) 0.0478(10) Uani 1 1 d . . . . .
H63A H 0.995106 0.554572 0.821250 0.072 Uiso 1 1 calc R U . . .
H63B H 1.075694 0.583806 0.894095 0.072 Uiso 1 1 calc R U . . .
H63C H 0.988408 0.624129 0.900245 0.072 Uiso 1 1 calc R U . . .
C64 C 0.44630(19) 0.79869(18) 0.11564(17) 0.0245(6) Uani 1 1 d . . . . .
C66 C 0.53131(19) 0.78755(18) 0.11346(17) 0.0228(6) Uani 1 1 d . . . . .
H66 H 0.555156 0.802675 0.078740 0.027 Uiso 1 1 calc R U . . .
C67 C 0.58318(18) 0.75501(17) 0.16022(16) 0.0203(6) Uani 1 1 d . . . . .
C68 C 0.54437(19) 0.73428(18) 0.21031(17) 0.0234(6) Uani 1 1 d . . . . .
H68 H 0.576665 0.711166 0.242849 0.028 Uiso 1 1 calc R U . . .
C69 C 0.4596(2) 0.74668(18) 0.21365(18) 0.0267(7) Uani 1 1 d . . . . .
C70 C 0.4216(2) 0.7278(2) 0.2705(2) 0.0404(9) Uani 1 1 d . . . . .
C74 C 0.4095(2) 0.77852(18) 0.16603(18) 0.0276(7) Uani 1 1 d . . . . .
H74 H 0.351475 0.786266 0.167994 0.033 Uiso 1 1 calc R U . . .
C76 C 0.65832(18) 0.63720(18) 0.08342(16) 0.0206(6) Uani 1 1 d . . . . .
C77 C 0.66395(18) 0.56718(17) 0.10159(17) 0.0215(6) Uani 1 1 d . . . . .
H77 H 0.685155 0.574468 0.153390 0.026 Uiso 1 1 calc R U . . .
C78 C 0.63953(18) 0.48739(18) 0.04636(17) 0.0230(6) Uani 1 1 d . . . . .
C79 C 0.60758(18) 0.47391(18) -0.02960(17) 0.0231(6) Uani 1 1 d . . . . .
H79 H 0.590546 0.419448 -0.067397 0.028 Uiso 1 1 calc R U . . .
C80 C 0.60114(18) 0.54230(18) -0.04898(17) 0.0227(6) Uani 1 1 d . . . . .
C81 C 0.5714(2) 0.5286(2) -0.13108(18) 0.0298(7) Uani 1 1 d . . . . .
C82 C 0.62616(18) 0.62180(18) 0.00631(17) 0.0216(6) Uani 1 1 d . . . . .
H82 H 0.621234 0.667334 -0.008852 0.026 Uiso 1 1 calc R U . . .
C83 C 0.6486(2) 0.41397(19) 0.06734(18) 0.0300(7) Uani 1 1 d . . . . .
C84 C 0.72568(18) 0.79750(18) 0.12111(17) 0.0209(6) Uani 1 1 d . . . . .
C85 C 0.72031(19) 0.88178(18) 0.15407(18) 0.0245(6) Uani 1 1 d . . . . .
H85 H 0.685802 0.899887 0.189798 0.029 Uiso 1 1 calc R U . . .
C86 C 0.76336(19) 0.94029(19) 0.13680(18) 0.0270(7) Uani 1 1 d . . . . .
C87 C 0.81438(19) 0.9161(2) 0.08482(19) 0.0289(7) Uani 1 1 d . . . . .
H87 H 0.843669 0.955548 0.072266 0.035 Uiso 1 1 calc R U . . .
C88 C 0.82137(19) 0.8332(2) 0.05197(18) 0.0272(7) Uani 1 1 d . . . . .
C89 C 0.8757(2) 0.8046(2) -0.0043(2) 0.0416(9) Uani 1 1 d . . . . .
C90 C 0.77806(18) 0.77520(19) 0.06972(17) 0.0238(6) Uani 1 1 d . . . . .
H90 H 0.784317 0.718558 0.046126 0.029 Uiso 1 1 calc R U . . .
C91 C 0.7527(2) 1.0291(2) 0.1733(2) 0.0408(9) Uani 1 1 d . . . . .
C92 C 0.74714(18) 0.73890(17) 0.22662(17) 0.0210(6) Uani 1 1 d . . . . .
C93 C 0.74331(19) 0.79188(17) 0.29915(17) 0.0217(6) Uani 1 1 d . . . . .
H93 H 0.696390 0.823126 0.304123 0.026 Uiso 1 1 calc R U . . .
C94 C 0.80548(19) 0.80108(17) 0.36494(17) 0.0239(6) Uani 1 1 d . . . . .
C95 C 0.8754(2) 0.75765(18) 0.36000(18) 0.0266(7) Uani 1 1 d . . . . .
H95 H 0.918146 0.763589 0.404482 0.032 Uiso 1 1 calc R U . . .
C96 C 0.88149(19) 0.70517(18) 0.28824(19) 0.0266(7) Uani 1 1 d . . . . .
C97 C 0.9571(2) 0.6582(3) 0.2809(2) 0.0427(9) Uani 1 1 d . . . . .
C102 C 0.81913(18) 0.69643(18) 0.22340(18) 0.0237(6) Uani 1 1 d . . . . .
H102 H 0.825451 0.660341 0.175042 0.028 Uiso 1 1 calc R U . . .
C103 C 0.7971(2) 0.8605(2) 0.44022(19) 0.0375(8) Uani 1 1 d . . . . .
C200 C 0.5810(3) 0.8269(3) 0.8992(2) 0.0535(11) Uani 1 1 d . . . . .
H20A H 0.572918 0.837406 0.950864 0.064 Uiso 1 1 calc R U . . .
H20B H 0.591457 0.768730 0.876352 0.064 Uiso 1 1 calc R U . . .
F27 F 0.9449(4) 0.5933(4) 0.2232(4) 0.109(3) Uani 0.778(3) 1 d . . P B 1
F26 F 0.9945(4) 0.6502(4) 0.3436(3) 0.126(3) Uani 0.778(3) 1 d . . P B 1
F28 F 1.0234(2) 0.7057(3) 0.2755(4) 0.1075(19) Uani 0.778(3) 1 d . . P B 1
F260 F 1.0234(9) 0.6830(8) 0.3274(7) 0.0549(6) Uani 0.222(3) 1 d . . P B 2
F270 F 0.9679(12) 0.6195(14) 0.2149(9) 0.058(7) Uani 0.222(3) 1 d . . P B 2
F280 F 0.9321(6) 0.5812(6) 0.2971(7) 0.0434(5) Uani 0.222(3) 1 d . . P B 2
C227 C 0.3966(2) 0.83674(19) 0.06547(19) 0.0294(7) Uani 1 1 d . . . . .
F1 F 0.54171(14) 0.59462(12) -0.14182(10) 0.0408(5) Uani 1 1 d . . . . .
F2 F 0.50815(16) 0.46572(14) -0.17005(12) 0.0578(6) Uani 1 1 d . . . . .
F3 F 0.63539(15) 0.51227(14) -0.16713(11) 0.0468(5) Uani 1 1 d . . . . .
F4 F 0.70601(15) 0.36875(14) 0.03644(15) 0.0575(6) Uani 1 1 d . . . . .
F5 F 0.67136(18) 0.43260(13) 0.14188(12) 0.0624(7) Uani 1 1 d . . . . .
F6 F 0.57475(13) 0.36160(12) 0.04172(13) 0.0434(5) Uani 1 1 d . . . . .
F7 F 0.8373(4) 0.7443(4) -0.0641(3) 0.0906(19) Uani 0.778(3) 1 d . . P B 1
F8 F 0.9464(3) 0.7796(5) 0.0274(3) 0.0925(16) Uani 0.778(3) 1 d . . P B 1
F9 F 0.9055(4) 0.8643(2) -0.0212(3) 0.0719(13) Uani 0.778(3) 1 d . . P B 1
F70 F 0.8854(12) 0.7226(7) -0.0336(11) 0.064(5) Uani 0.222(3) 1 d D . P B 2
F80 F 0.9512(9) 0.8405(9) 0.0093(11) 0.071(5) Uani 0.222(3) 1 d D . P B 2
F90 F 0.8366(10) 0.8072(13) -0.0787(7) 0.076(5) Uani 0.222(3) 1 d . . P B 2
F13 F 0.71563(16) 0.85972(17) 0.44675(12) 0.0648(7) Uani 1 1 d . . . . .
F10 F 0.8027(3) 1.07935(19) 0.1561(2) 0.0632(11) Uani 0.778(3) 1 d . . P B 1
F11 F 0.6727(2) 1.04325(19) 0.1593(3) 0.0718(13) Uani 0.778(3) 1 d . . P B 1
F12 F 0.7778(3) 1.05578(19) 0.2506(2) 0.0704(11) Uani 0.778(3) 1 d . . P B 1
F110 F 0.6883(8) 1.0449(8) 0.1246(7) 0.0434(5) Uani 0.222(3) 1 d . . P B 2
F100 F 0.8152(11) 1.0820(10) 0.1901(7) 0.0578(6) Uani 0.222(3) 1 d . . P B 2
F120 F 0.7286(9) 1.0513(7) 0.2353(6) 0.0468(5) Uani 0.222(3) 1 d . . P B 2
F14 F 0.8217(2) 0.93859(13) 0.45156(14) 0.0730(8) Uani 1 1 d . . . . .
F15 F 0.84227(16) 0.84648(14) 0.49910(11) 0.0549(6) Uani 1 1 d . . . . .
F20 F 0.40845(13) 0.80835(12) -0.00502(10) 0.0374(5) Uani 1 1 d . . . . .
F21 F 0.31127(12) 0.82648(13) 0.05880(12) 0.0434(5) Uani 1 1 d . . . . .
F23 F 0.4700(5) 0.6965(5) 0.3115(5) 0.084(3) Uani 0.778(3) 1 d . . P B 1
F24 F 0.3489(2) 0.6686(3) 0.2330(2) 0.0704(11) Uani 0.778(3) 1 d . . P B 1
F25 F 0.3872(4) 0.7897(3) 0.3112(3) 0.0747(14) Uani 0.778(3) 1 d . . P B 1
F230 F 0.455(2) 0.6747(14) 0.2914(17) 0.070(9) Uani 0.222(3) 1 d . . P B 2
F250 F 0.4587(16) 0.7932(8) 0.3457(8) 0.096(7) Uani 0.222(3) 1 d . . P B 2
F240 F 0.3445(6) 0.7152(8) 0.2613(7) 0.0434(5) Uani 0.222(3) 1 d . . P B 2
F44 F 0.42035(13) 0.91979(11) 0.09371(11) 0.0403(5) Uani 1 1 d . . . . .
P1 P 0.60544(5) 0.87701(4) 0.68324(4) 0.01899(16) Uani 1 1 d . . . . .
S1 S 0.49038(4) 0.70550(4) 0.56808(4) 0.02006(15) Uani 1 1 d . . . . .
S2 S 0.78281(4) 0.79462(4) 0.66061(4) 0.02167(16) Uani 1 1 d . . . . .
Pd1 Pd 0.63665(2) 0.74376(2) 0.62803(2) 0.01716(7) Uani 1 1 d . . . . .
B1 B 0.6788(2) 0.7318(2) 0.14833(19) 0.0201(7) Uani 1 1 d . . . . .
H410 H 0.7467(19) 0.6219(18) 0.5828(17) 0.019(7) Uiso 1 1 d . . . . .
H400 H 0.5970(17) 0.5772(16) 0.5363(17) 0.009(7) Uiso 1 1 d . . . . .
H430 H 0.731(2) 0.6334(19) 0.7940(19) 0.024(8) Uiso 1 1 d . . . . .
H440 H 0.583(2) 0.585(2) 0.7437(19) 0.028(9) Uiso 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
C1 C5 1.530(4) . ?
C1 C2 1.534(4) . ?
C1 P1 1.836(3) . ?
C1 H1 1.0000 . ?
C2 C3 1.533(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C200 1.511(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C200 1.514(6) . ?
C4 C5 1.539(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.538(4) . ?
C6 C11 1.539(4) . ?
C6 P1 1.841(3) . ?
C6 H6 1.0000 . ?
C7 C8 1.527(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.512(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.526(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.537(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.532(4) . ?
C12 C17 1.535(4) . ?
C12 P1 1.844(3) . ?
C12 H12 1.0000 . ?
C13 C14 1.525(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.522(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.520(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.532(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.404(4) . ?
C18 C29 1.414(4) . ?
C18 S1 1.772(3) . ?
C19 C20 1.398(4) . ?
C19 C39 1.466(4) . ?
C20 C21 1.385(4) . ?
C20 H20 0.9500 . ?
C21 C28 1.400(4) . ?
C21 C22 1.538(4) . ?
C22 C501 1.393(8) . ?
C22 C402 1.440(7) . ?
C22 C500 1.476(8) . ?
C22 C400 1.478(6) . ?
C22 C401 1.725(7) . ?
C22 C502 1.762(8) . ?
C401 H40A 0.9800 . ?
C401 H40B 0.9800 . ?
C401 H40C 0.9800 . ?
C400 H40D 0.9800 . ?
C400 H40E 0.9800 . ?
C400 H40F 0.9800 . ?
C402 H40G 0.9800 . ?
C402 H40H 0.9800 . ?
C402 H40I 0.9800 . ?
C502 H50A 0.9800 . ?
C502 H50B 0.9800 . ?
C502 H50C 0.9800 . ?
C501 H50D 0.9800 . ?
C501 H50E 0.9800 . ?
C501 H50F 0.9800 . ?
C500 H50G 0.9800 . ?
C500 H50H 0.9800 . ?
C500 H50I 0.9800 . ?
C28 C29 1.388(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.504(4) . ?
C30 C31 1.397(4) . ?
C30 C35 1.405(4) . ?
C31 C32 1.396(4) . ?
C31 C38 1.501(4) . ?
C32 C33 1.387(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(5) . ?
C33 C37 1.517(4) . ?
C34 C35 1.392(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.507(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C44 1.381(4) . ?
C39 C40 1.418(4) . ?
C40 C41 1.381(4) . ?
C40 Pd1 2.450(3) . ?
C40 H400 0.95(3) . ?
C41 C42 1.420(4) . ?
C41 Pd1 2.481(3) . ?
C41 H410 0.99(3) . ?
C42 C43 1.388(4) . ?
C42 C45 1.467(4) . ?
C43 C44 1.399(4) . ?
C43 H430 0.98(3) . ?
C44 H440 0.93(3) . ?
C45 C59 1.387(4) . ?
C45 C46 1.416(4) . ?
C46 C47 1.420(4) . ?
C46 S2 1.743(3) . ?
C47 C57 1.379(4) . ?
C47 C48 1.498(4) . ?
C48 C54 1.389(5) . ?
C48 C49 1.403(5) . ?
C49 C50 1.389(5) . ?
C49 C56 1.502(5) . ?
C50 C51 1.380(6) . ?
C50 H50 0.9500 . ?
C51 C53 1.383(6) . ?
C51 C52 1.514(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.397(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.511(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.399(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.393(4) . ?
C58 C60 1.535(4) . ?
C59 H59 0.9500 . ?
C60 C63 1.530(5) . ?
C60 C62 1.534(5) . ?
C60 C61 1.535(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C74 1.382(4) . ?
C64 C66 1.389(4) . ?
C64 C227 1.494(4) . ?
C66 C67 1.396(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.400(4) . ?
C67 B1 1.641(4) . ?
C68 C69 1.392(4) . ?
C68 H68 0.9500 . ?
C69 C74 1.387(4) . ?
C69 C70 1.496(5) . ?
C70 F240 1.205(11) . ?
C70 F230 1.25(2) . ?
C70 F23 1.280(9) . ?
C70 F25 1.310(5) . ?
C70 F24 1.390(5) . ?
C70 F250 1.463(14) . ?
C74 H74 0.9500 . ?
C76 C82 1.396(4) . ?
C76 C77 1.401(4) . ?
C76 B1 1.640(4) . ?
C77 C78 1.390(4) . ?
C77 H77 0.9500 . ?
C78 C79 1.382(4) . ?
C78 C83 1.494(4) . ?
C79 C80 1.387(4) . ?
C79 H79 0.9500 . ?
C80 C82 1.388(4) . ?
C80 C81 1.489(4) . ?
C81 F2 1.331(4) . ?
C81 F1 1.342(4) . ?
C81 F3 1.342(4) . ?
C82 H82 0.9500 . ?
C83 F5 1.325(4) . ?
C83 F4 1.336(4) . ?
C83 F6 1.341(4) . ?
C84 C85 1.395(4) . ?
C84 C90 1.395(4) . ?
C84 B1 1.646(4) . ?
C85 C86 1.388(4) . ?
C85 H85 0.9500 . ?
C86 C87 1.389(5) . ?
C86 C91 1.492(5) . ?
C87 C88 1.377(5) . ?
C87 H87 0.9500 . ?
C88 C90 1.389(4) . ?
C88 C89 1.496(5) . ?
C89 F7 1.257(5) . ?
C89 F80 1.263(11) . ?
C89 F9 1.306(5) . ?
C89 F8 1.342(5) . ?
C89 F70 1.370(12) . ?
C89 F90 1.469(12) . ?
C90 H90 0.9500 . ?
C91 F100 1.233(15) . ?
C91 F120 1.271(11) . ?
C91 F11 1.305(5) . ?
C91 F10 1.339(5) . ?
C91 F110 1.358(12) . ?
C91 F12 1.360(5) . ?
C92 C93 1.390(4) . ?
C92 C102 1.400(4) . ?
C92 B1 1.634(4) . ?
C93 C94 1.395(4) . ?
C93 H93 0.9500 . ?
C94 C95 1.383(4) . ?
C94 C103 1.490(5) . ?
C95 C96 1.386(5) . ?
C95 H95 0.9500 . ?
C96 C102 1.385(4) . ?
C96 C97 1.496(5) . ?
C97 F260 1.180(13) . ?
C97 F27 1.240(7) . ?
C97 F270 1.265(16) . ?
C97 F26 1.300(5) . ?
C97 F28 1.363(6) . ?
C97 F280 1.551(11) . ?
C102 H102 0.9500 . ?
C103 F15 1.330(4) . ?
C103 F14 1.332(4) . ?
C103 F13 1.334(4) . ?
C200 H20A 0.9900 . ?
C200 H20B 0.9900 . ?
C227 F20 1.333(4) . ?
C227 F21 1.338(4) . ?
C227 F44 1.358(4) . ?
P1 Pd1 2.3154(7) . ?
S1 Pd1 2.3239(7) . ?
S2 Pd1 2.3274(7) . ?

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
C5 C1 C2 110.7(3) . . ?
C5 C1 P1 113.2(2) . . ?
C2 C1 P1 111.9(2) . . ?
C5 C1 H1 106.9 . . ?
C2 C1 H1 106.9 . . ?
P1 C1 H1 106.9 . . ?
C3 C2 C1 110.3(3) . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C200 C3 C2 111.4(3) . . ?
C200 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C200 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C200 C4 C5 111.0(3) . . ?
C200 C4 H4A 109.4 . . ?
C5 C4 H4A 109.4 . . ?
C200 C4 H4B 109.4 . . ?
C5 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C1 C5 C4 110.8(3) . . ?
C1 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C7 C6 C11 110.3(2) . . ?
C7 C6 P1 114.2(2) . . ?
C11 C6 P1 114.9(2) . . ?
C7 C6 H6 105.5 . . ?
C11 C6 H6 105.5 . . ?
P1 C6 H6 105.5 . . ?
C8 C7 C6 109.9(3) . . ?
C8 C7 H7A 109.7 . . ?
C6 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C9 C8 C7 111.5(3) . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C10 111.2(3) . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 C11 111.4(3) . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C6 109.0(3) . . ?
C10 C11 H11A 109.9 . . ?
C6 C11 H11A 109.9 . . ?
C10 C11 H11B 109.9 . . ?
C6 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C13 C12 C17 110.5(3) . . ?
C13 C12 P1 113.1(2) . . ?
C17 C12 P1 116.7(2) . . ?
C13 C12 H12 105.2 . . ?
C17 C12 H12 105.2 . . ?
P1 C12 H12 105.2 . . ?
C14 C13 C12 109.8(3) . . ?
C14 C13 H13A 109.7 . . ?
C12 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C15 C14 C13 111.2(3) . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 111.2(3) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C17 112.0(3) . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C12 108.9(3) . . ?
C16 C17 H17A 109.9 . . ?
C12 C17 H17A 109.9 . . ?
C16 C17 H17B 109.9 . . ?
C12 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C19 C18 C29 119.1(2) . . ?
C19 C18 S1 124.5(2) . . ?
C29 C18 S1 116.2(2) . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 C39 120.7(2) . . ?
C18 C19 C39 119.2(2) . . ?
C21 C20 C19 121.9(3) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C28 117.1(2) . . ?
C20 C21 C22 121.4(3) . . ?
C28 C21 C22 121.4(3) . . ?
C501 C22 C500 119.4(5) . . ?
C402 C22 C400 116.6(5) . . ?
C501 C22 C21 112.9(4) . . ?
C402 C22 C21 114.2(3) . . ?
C500 C22 C21 113.3(4) . . ?
C400 C22 C21 114.6(3) . . ?
C402 C22 C401 102.7(4) . . ?
C400 C22 C401 102.0(4) . . ?
C21 C22 C401 104.2(3) . . ?
C501 C22 C502 104.5(5) . . ?
C500 C22 C502 101.1(5) . . ?
C21 C22 C502 102.9(3) . . ?
C22 C401 H40A 109.5 . . ?
C22 C401 H40B 109.5 . . ?
H40A C401 H40B 109.5 . . ?
C22 C401 H40C 109.5 . . ?
H40A C401 H40C 109.5 . . ?
H40B C401 H40C 109.5 . . ?
C22 C400 H40D 109.5 . . ?
C22 C400 H40E 109.5 . . ?
H40D C400 H40E 109.5 . . ?
C22 C400 H40F 109.5 . . ?
H40D C400 H40F 109.5 . . ?
H40E C400 H40F 109.5 . . ?
C22 C402 H40G 109.5 . . ?
C22 C402 H40H 109.5 . . ?
H40G C402 H40H 109.5 . . ?
C22 C402 H40I 109.5 . . ?
H40G C402 H40I 109.5 . . ?
H40H C402 H40I 109.5 . . ?
C22 C502 H50A 109.5 . . ?
C22 C502 H50B 109.5 . . ?
H50A C502 H50B 109.5 . . ?
C22 C502 H50C 109.5 . . ?
H50A C502 H50C 109.5 . . ?
H50B C502 H50C 109.5 . . ?
C22 C501 H50D 109.5 . . ?
C22 C501 H50E 109.5 . . ?
H50D C501 H50E 109.5 . . ?
C22 C501 H50F 109.5 . . ?
H50D C501 H50F 109.5 . . ?
H50E C501 H50F 109.5 . . ?
C22 C500 H50G 109.5 . . ?
C22 C500 H50H 109.5 . . ?
H50G C500 H50H 109.5 . . ?
C22 C500 H50I 109.5 . . ?
H50G C500 H50I 109.5 . . ?
H50H C500 H50I 109.5 . . ?
C29 C28 C21 123.2(3) . . ?
C29 C28 H28 118.4 . . ?
C21 C28 H28 118.4 . . ?
C28 C29 C18 118.6(2) . . ?
C28 C29 C30 118.6(2) . . ?
C18 C29 C30 122.5(2) . . ?
C31 C30 C35 120.4(3) . . ?
C31 C30 C29 121.9(2) . . ?
C35 C30 C29 117.6(3) . . ?
C32 C31 C30 118.6(3) . . ?
C32 C31 C38 120.0(3) . . ?
C30 C31 C38 121.4(2) . . ?
C33 C32 C31 122.1(3) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C34 C33 C32 118.1(3) . . ?
C34 C33 C37 120.9(3) . . ?
C32 C33 C37 121.0(3) . . ?
C33 C34 C35 122.1(3) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C30 118.7(3) . . ?
C34 C35 C36 119.5(3) . . ?
C30 C35 C36 121.8(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C31 C38 H38A 109.5 . . ?
C31 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C31 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 118.9(3) . . ?
C44 C39 C19 121.7(2) . . ?
C40 C39 C19 119.3(2) . . ?
C41 C40 C39 119.6(3) . . ?
C41 C40 Pd1 74.97(16) . . ?
C39 C40 Pd1 99.83(17) . . ?
C41 C40 H400 121.0(16) . . ?
C39 C40 H400 119.3(16) . . ?
Pd1 C40 H400 99.2(16) . . ?
C40 C41 C42 120.8(3) . . ?
C40 C41 Pd1 72.50(15) . . ?
C42 C41 Pd1 101.49(18) . . ?
C40 C41 H410 119.3(18) . . ?
C42 C41 H410 119.5(17) . . ?
Pd1 C41 H410 101.0(17) . . ?
C43 C42 C41 118.7(3) . . ?
C43 C42 C45 122.9(3) . . ?
C41 C42 C45 118.2(2) . . ?
C42 C43 C44 119.8(3) . . ?
C42 C43 H430 117.0(18) . . ?
C44 C43 H430 122.7(18) . . ?
C39 C44 C43 121.4(3) . . ?
C39 C44 H440 121(2) . . ?
C43 C44 H440 117(2) . . ?
C59 C45 C46 120.3(3) . . ?
C59 C45 C42 122.2(3) . . ?
C46 C45 C42 117.6(2) . . ?
C45 C46 C47 118.5(3) . . ?
C45 C46 S2 125.3(2) . . ?
C47 C46 S2 116.0(2) . . ?
C57 C47 C46 118.9(3) . . ?
C57 C47 C48 118.5(3) . . ?
C46 C47 C48 122.6(3) . . ?
C54 C48 C49 120.8(3) . . ?
C54 C48 C47 119.1(3) . . ?
C49 C48 C47 120.0(3) . . ?
C50 C49 C48 118.3(4) . . ?
C50 C49 C56 121.0(3) . . ?
C48 C49 C56 120.7(3) . . ?
C51 C50 C49 121.9(4) . . ?
C51 C50 H50 119.1 . . ?
C49 C50 H50 119.1 . . ?
C50 C51 C53 119.0(3) . . ?
C50 C51 C52 120.9(4) . . ?
C53 C51 C52 120.2(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 C54 121.1(4) . . ?
C51 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C48 C54 C53 118.9(3) . . ?
C48 C54 C55 121.2(3) . . ?
C53 C54 C55 119.9(3) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C49 C56 H56A 109.5 . . ?
C49 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C49 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C47 C57 C58 123.3(3) . . ?
C47 C57 H57 118.4 . . ?
C58 C57 H57 118.4 . . ?
C59 C58 C57 117.2(3) . . ?
C59 C58 C60 123.1(3) . . ?
C57 C58 C60 119.6(3) . . ?
C45 C59 C58 121.7(3) . . ?
C45 C59 H59 119.1 . . ?
C58 C59 H59 119.1 . . ?
C63 C60 C62 108.5(3) . . ?
C63 C60 C58 111.8(3) . . ?
C62 C60 C58 110.0(3) . . ?
C63 C60 C61 108.9(3) . . ?
C62 C60 C61 110.0(3) . . ?
C58 C60 C61 107.7(3) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C74 C64 C66 120.5(3) . . ?
C74 C64 C227 120.4(3) . . ?
C66 C64 C227 119.0(3) . . ?
C64 C66 C67 122.7(3) . . ?
C64 C66 H66 118.7 . . ?
C67 C66 H66 118.7 . . ?
C66 C67 C68 115.9(3) . . ?
C66 C67 B1 121.1(2) . . ?
C68 C67 B1 122.6(2) . . ?
C69 C68 C67 121.7(3) . . ?
C69 C68 H68 119.2 . . ?
C67 C68 H68 119.2 . . ?
C74 C69 C68 121.1(3) . . ?
C74 C69 C70 118.6(3) . . ?
C68 C69 C70 120.3(3) . . ?
F240 C70 F230 108.7(16) . . ?
F23 C70 F25 112.5(5) . . ?
F23 C70 F24 103.9(5) . . ?
F25 C70 F24 100.5(4) . . ?
F240 C70 F250 109.1(10) . . ?
F230 C70 F250 91.5(15) . . ?
F240 C70 C69 121.1(6) . . ?
F230 C70 C69 114.3(13) . . ?
F23 C70 C69 115.8(4) . . ?
F25 C70 C69 112.6(3) . . ?
F24 C70 C69 110.0(3) . . ?
F250 C70 C69 108.0(5) . . ?
C64 C74 C69 118.2(3) . . ?
C64 C74 H74 120.9 . . ?
C69 C74 H74 120.9 . . ?
C82 C76 C77 115.7(3) . . ?
C82 C76 B1 121.1(2) . . ?
C77 C76 B1 122.9(3) . . ?
C78 C77 C76 122.2(3) . . ?
C78 C77 H77 118.9 . . ?
C76 C77 H77 118.9 . . ?
C79 C78 C77 120.9(3) . . ?
C79 C78 C83 118.3(3) . . ?
C77 C78 C83 120.9(3) . . ?
C78 C79 C80 118.0(3) . . ?
C78 C79 H79 121.0 . . ?
C80 C79 H79 121.0 . . ?
C79 C80 C82 120.9(3) . . ?
C79 C80 C81 118.6(3) . . ?
C82 C80 C81 120.4(3) . . ?
F2 C81 F1 106.1(3) . . ?
F2 C81 F3 106.2(3) . . ?
F1 C81 F3 105.5(2) . . ?
F2 C81 C80 113.4(3) . . ?
F1 C81 C80 113.1(3) . . ?
F3 C81 C80 112.0(3) . . ?
C80 C82 C76 122.3(3) . . ?
C80 C82 H82 118.9 . . ?
C76 C82 H82 118.9 . . ?
F5 C83 F4 107.6(3) . . ?
F5 C83 F6 105.3(3) . . ?
F4 C83 F6 104.9(3) . . ?
F5 C83 C78 114.0(3) . . ?
F4 C83 C78 111.9(3) . . ?
F6 C83 C78 112.5(2) . . ?
C85 C84 C90 115.7(3) . . ?
C85 C84 B1 120.5(3) . . ?
C90 C84 B1 123.6(3) . . ?
C86 C85 C84 122.7(3) . . ?
C86 C85 H85 118.7 . . ?
C84 C85 H85 118.7 . . ?
C85 C86 C87 120.2(3) . . ?
C85 C86 C91 119.3(3) . . ?
C87 C86 C91 120.4(3) . . ?
C88 C87 C86 118.2(3) . . ?
C88 C87 H87 120.9 . . ?
C86 C87 H87 120.9 . . ?
C87 C88 C90 121.0(3) . . ?
C87 C88 C89 119.9(3) . . ?
C90 C88 C89 119.1(3) . . ?
F7 C89 F9 110.4(4) . . ?
F7 C89 F8 107.0(5) . . ?
F9 C89 F8 104.6(4) . . ?
F80 C89 F70 102.9(9) . . ?
F80 C89 F90 101.1(11) . . ?
F70 C89 F90 94.8(10) . . ?
F7 C89 C88 112.8(3) . . ?
F80 C89 C88 121.1(7) . . ?
F9 C89 C88 112.5(3) . . ?
F8 C89 C88 109.1(3) . . ?
F70 C89 C88 119.2(6) . . ?
F90 C89 C88 113.4(5) . . ?
C88 C90 C84 122.1(3) . . ?
C88 C90 H90 119.0 . . ?
C84 C90 H90 119.0 . . ?
F100 C91 F120 101.7(10) . . ?
F11 C91 F10 109.8(3) . . ?
F100 C91 F110 106.9(9) . . ?
F120 C91 F110 103.9(8) . . ?
F11 C91 F12 104.6(4) . . ?
F10 C91 F12 104.6(4) . . ?
F100 C91 C86 118.5(9) . . ?
F120 C91 C86 117.2(6) . . ?
F11 C91 C86 113.6(3) . . ?
F10 C91 C86 113.0(3) . . ?
F110 C91 C86 107.3(6) . . ?
F12 C91 C86 110.5(3) . . ?
C93 C92 C102 115.5(3) . . ?
C93 C92 B1 123.6(2) . . ?
C102 C92 B1 120.6(3) . . ?
C92 C93 C94 122.8(3) . . ?
C92 C93 H93 118.6 . . ?
C94 C93 H93 118.6 . . ?
C95 C94 C93 120.4(3) . . ?
C95 C94 C103 120.5(3) . . ?
C93 C94 C103 119.1(3) . . ?
C94 C95 C96 118.1(3) . . ?
C94 C95 H95 121.0 . . ?
C96 C95 H95 121.0 . . ?
C102 C96 C95 120.9(3) . . ?
C102 C96 C97 119.7(3) . . ?
C95 C96 C97 119.4(3) . . ?
F260 C97 F270 111.9(11) . . ?
F27 C97 F26 113.6(5) . . ?
F27 C97 F28 104.7(5) . . ?
F26 C97 F28 98.6(5) . . ?
F260 C97 C96 120.9(7) . . ?
F27 C97 C96 115.6(4) . . ?
F270 C97 C96 118.5(9) . . ?
F26 C97 C96 113.2(3) . . ?
F28 C97 C96 109.2(3) . . ?
F260 C97 F280 97.7(8) . . ?
F270 C97 F280 96.9(10) . . ?
C96 C97 F280 104.5(4) . . ?
C96 C102 C92 122.3(3) . . ?
C96 C102 H102 118.8 . . ?
C92 C102 H102 118.8 . . ?
F15 C103 F14 107.4(3) . . ?
F15 C103 F13 106.2(3) . . ?
F14 C103 F13 104.1(3) . . ?
F15 C103 C94 113.4(3) . . ?
F14 C103 C94 112.2(3) . . ?
F13 C103 C94 112.9(3) . . ?
C3 C200 C4 110.9(3) . . ?
C3 C200 H20A 109.5 . . ?
C4 C200 H20A 109.5 . . ?
C3 C200 H20B 109.5 . . ?
C4 C200 H20B 109.5 . . ?
H20A C200 H20B 108.0 . . ?
F20 C227 F21 107.1(3) . . ?
F20 C227 F44 105.6(3) . . ?
F21 C227 F44 105.4(2) . . ?
F20 C227 C64 113.5(2) . . ?
F21 C227 C64 113.3(3) . . ?
F44 C227 C64 111.4(3) . . ?
C1 P1 C6 106.31(14) . . ?
C1 P1 C12 106.44(14) . . ?
C6 P1 C12 110.49(14) . . ?
C1 P1 Pd1 104.38(10) . . ?
C6 P1 Pd1 115.67(10) . . ?
C12 P1 Pd1 112.73(10) . . ?
C18 S1 Pd1 117.28(10) . . ?
C46 S2 Pd1 119.59(10) . . ?
P1 Pd1 S1 87.24(3) . . ?
P1 Pd1 S2 89.89(3) . . ?
S1 Pd1 S2 164.01(3) . . ?
P1 Pd1 C40 157.96(7) . . ?
S1 Pd1 C40 78.64(7) . . ?
S2 Pd1 C40 108.20(7) . . ?
P1 Pd1 C41 157.67(7) . . ?
S1 Pd1 C41 110.96(7) . . ?
S2 Pd1 C41 76.00(7) . . ?
C40 Pd1 C41 32.53(9) . . ?
C92 B1 C76 112.2(2) . . ?
C92 B1 C67 113.7(2) . . ?
C76 B1 C67 103.8(2) . . ?
C92 B1 C84 104.0(2) . . ?
C76 B1 C84 112.7(2) . . ?
C67 B1 C84 110.6(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -56.0(4) . . . . ?
P1 C1 C2 C3 176.8(3) . . . . ?
C1 C2 C3 C200 56.8(4) . . . . ?
C2 C1 C5 C4 55.8(4) . . . . ?
P1 C1 C5 C4 -177.6(2) . . . . ?
C200 C4 C5 C1 -56.1(4) . . . . ?
C11 C6 C7 C8 -58.8(3) . . . . ?
P1 C6 C7 C8 170.0(2) . . . . ?
C6 C7 C8 C9 57.0(3) . . . . ?
C7 C8 C9 C10 -55.7(4) . . . . ?
C8 C9 C10 C11 56.1(4) . . . . ?
C9 C10 C11 C6 -57.3(4) . . . . ?
C7 C6 C11 C10 58.7(4) . . . . ?
P1 C6 C11 C10 -170.4(2) . . . . ?
C17 C12 C13 C14 59.5(3) . . . . ?
P1 C12 C13 C14 -167.7(2) . . . . ?
C12 C13 C14 C15 -57.1(3) . . . . ?
C13 C14 C15 C16 55.1(4) . . . . ?
C14 C15 C16 C17 -55.3(4) . . . . ?
C15 C16 C17 C12 56.7(4) . . . . ?
C13 C12 C17 C16 -58.7(4) . . . . ?
P1 C12 C17 C16 170.3(3) . . . . ?
C29 C18 C19 C20 -0.7(4) . . . . ?
S1 C18 C19 C20 174.3(2) . . . . ?
C29 C18 C19 C39 -176.5(3) . . . . ?
S1 C18 C19 C39 -1.5(4) . . . . ?
C18 C19 C20 C21 2.0(4) . . . . ?
C39 C19 C20 C21 177.7(3) . . . . ?
C19 C20 C21 C28 -0.7(4) . . . . ?
C19 C20 C21 C22 -177.3(3) . . . . ?
C20 C21 C22 C501 56.3(6) . . . . ?
C28 C21 C22 C501 -120.2(6) . . . . ?
C20 C21 C22 C402 -127.5(5) . . . . ?
C28 C21 C22 C402 56.1(6) . . . . ?
C20 C21 C22 C500 -164.1(5) . . . . ?
C28 C21 C22 C500 19.5(6) . . . . ?
C20 C21 C22 C400 10.7(6) . . . . ?
C28 C21 C22 C400 -165.7(4) . . . . ?
C20 C21 C22 C401 121.2(4) . . . . ?
C28 C21 C22 C401 -55.2(4) . . . . ?
C20 C21 C22 C502 -55.8(4) . . . . ?
C28 C21 C22 C502 127.7(4) . . . . ?
C20 C21 C28 C29 -1.8(4) . . . . ?
C22 C21 C28 C29 174.7(3) . . . . ?
C21 C28 C29 C18 3.0(4) . . . . ?
C21 C28 C29 C30 -171.0(3) . . . . ?
C19 C18 C29 C28 -1.6(4) . . . . ?
S1 C18 C29 C28 -177.1(2) . . . . ?
C19 C18 C29 C30 172.1(3) . . . . ?
S1 C18 C29 C30 -3.3(4) . . . . ?
C28 C29 C30 C31 -104.3(3) . . . . ?
C18 C29 C30 C31 81.9(4) . . . . ?
C28 C29 C30 C35 74.1(3) . . . . ?
C18 C29 C30 C35 -99.6(3) . . . . ?
C35 C30 C31 C32 -0.5(4) . . . . ?
C29 C30 C31 C32 177.9(3) . . . . ?
C35 C30 C31 C38 179.8(3) . . . . ?
C29 C30 C31 C38 -1.8(4) . . . . ?
C30 C31 C32 C33 0.8(4) . . . . ?
C38 C31 C32 C33 -179.5(3) . . . . ?
C31 C32 C33 C34 -0.4(4) . . . . ?
C31 C32 C33 C37 178.7(3) . . . . ?
C32 C33 C34 C35 -0.4(5) . . . . ?
C37 C33 C34 C35 -179.5(3) . . . . ?
C33 C34 C35 C30 0.7(4) . . . . ?
C33 C34 C35 C36 -178.4(3) . . . . ?
C31 C30 C35 C34 -0.2(4) . . . . ?
C29 C30 C35 C34 -178.7(3) . . . . ?
C31 C30 C35 C36 178.8(3) . . . . ?
C29 C30 C35 C36 0.3(4) . . . . ?
C20 C19 C39 C44 -48.6(4) . . . . ?
C18 C19 C39 C44 127.2(3) . . . . ?
C20 C19 C39 C40 135.6(3) . . . . ?
C18 C19 C39 C40 -48.6(4) . . . . ?
C44 C39 C40 C41 -6.8(4) . . . . ?
C19 C39 C40 C41 169.0(2) . . . . ?
C44 C39 C40 Pd1 -85.1(3) . . . . ?
C19 C39 C40 Pd1 90.8(2) . . . . ?
C39 C40 C41 C42 0.2(4) . . . . ?
Pd1 C40 C41 C42 93.2(2) . . . . ?
C39 C40 C41 Pd1 -92.9(2) . . . . ?
C40 C41 C42 C43 6.7(4) . . . . ?
Pd1 C41 C42 C43 83.0(2) . . . . ?
C40 C41 C42 C45 -167.9(2) . . . . ?
Pd1 C41 C42 C45 -91.5(2) . . . . ?
C41 C42 C43 C44 -7.0(4) . . . . ?
C45 C42 C43 C44 167.3(3) . . . . ?
C40 C39 C44 C43 6.6(4) . . . . ?
C19 C39 C44 C43 -169.2(3) . . . . ?
C42 C43 C44 C39 0.3(4) . . . . ?
C43 C42 C45 C59 51.1(4) . . . . ?
C41 C42 C45 C59 -134.6(3) . . . . ?
C43 C42 C45 C46 -129.0(3) . . . . ?
C41 C42 C45 C46 45.3(4) . . . . ?
C59 C45 C46 C47 1.2(4) . . . . ?
C42 C45 C46 C47 -178.7(3) . . . . ?
C59 C45 C46 S2 -174.3(2) . . . . ?
C42 C45 C46 S2 5.9(4) . . . . ?
C45 C46 C47 C57 1.3(4) . . . . ?
S2 C46 C47 C57 177.2(2) . . . . ?
C45 C46 C47 C48 -176.6(3) . . . . ?
S2 C46 C47 C48 -0.8(4) . . . . ?
C57 C47 C48 C54 -80.3(4) . . . . ?
C46 C47 C48 C54 97.6(4) . . . . ?
C57 C47 C48 C49 96.2(4) . . . . ?
C46 C47 C48 C49 -85.9(4) . . . . ?
C54 C48 C49 C50 -0.5(4) . . . . ?
C47 C48 C49 C50 -176.9(3) . . . . ?
C54 C48 C49 C56 179.3(3) . . . . ?
C47 C48 C49 C56 2.9(4) . . . . ?
C48 C49 C50 C51 0.5(5) . . . . ?
C56 C49 C50 C51 -179.3(3) . . . . ?
C49 C50 C51 C53 -0.3(5) . . . . ?
C49 C50 C51 C52 -179.4(3) . . . . ?
C50 C51 C53 C54 -0.1(5) . . . . ?
C52 C51 C53 C54 179.1(3) . . . . ?
C49 C48 C54 C53 0.1(5) . . . . ?
C47 C48 C54 C53 176.6(3) . . . . ?
C49 C48 C54 C55 -179.3(3) . . . . ?
C47 C48 C54 C55 -2.8(5) . . . . ?
C51 C53 C54 C48 0.1(5) . . . . ?
C51 C53 C54 C55 179.5(3) . . . . ?
C46 C47 C57 C58 -2.6(5) . . . . ?
C48 C47 C57 C58 175.4(3) . . . . ?
C47 C57 C58 C59 1.4(5) . . . . ?
C47 C57 C58 C60 178.3(3) . . . . ?
C46 C45 C59 C58 -2.5(4) . . . . ?
C42 C45 C59 C58 177.4(3) . . . . ?
C57 C58 C59 C45 1.2(4) . . . . ?
C60 C58 C59 C45 -175.6(3) . . . . ?
C59 C58 C60 C63 -10.3(5) . . . . ?
C57 C58 C60 C63 172.9(3) . . . . ?
C59 C58 C60 C62 -130.9(3) . . . . ?
C57 C58 C60 C62 52.3(4) . . . . ?
C59 C58 C60 C61 109.3(4) . . . . ?
C57 C58 C60 C61 -67.5(4) . . . . ?
C74 C64 C66 C67 0.9(5) . . . . ?
C227 C64 C66 C67 177.8(3) . . . . ?
C64 C66 C67 C68 -0.3(4) . . . . ?
C64 C66 C67 B1 172.1(3) . . . . ?
C66 C67 C68 C69 -0.9(4) . . . . ?
B1 C67 C68 C69 -173.1(3) . . . . ?
C67 C68 C69 C74 1.5(5) . . . . ?
C67 C68 C69 C70 -177.0(3) . . . . ?
C74 C69 C70 F240 22.8(9) . . . . ?
C68 C69 C70 F240 -158.7(8) . . . . ?
C74 C69 C70 F230 156.0(16) . . . . ?
C68 C69 C70 F230 -25.5(16) . . . . ?
C74 C69 C70 F23 178.2(5) . . . . ?
C68 C69 C70 F23 -3.3(7) . . . . ?
C74 C69 C70 F25 -50.3(5) . . . . ?
C68 C69 C70 F25 128.1(4) . . . . ?
C74 C69 C70 F24 60.8(4) . . . . ?
C68 C69 C70 F24 -120.7(4) . . . . ?
C74 C69 C70 F250 -103.8(11) . . . . ?
C68 C69 C70 F250 74.6(11) . . . . ?
C66 C64 C74 C69 -0.3(4) . . . . ?
C227 C64 C74 C69 -177.3(3) . . . . ?
C68 C69 C74 C64 -0.8(5) . . . . ?
C70 C69 C74 C64 177.6(3) . . . . ?
C82 C76 C77 C78 0.3(4) . . . . ?
B1 C76 C77 C78 174.6(3) . . . . ?
C76 C77 C78 C79 -0.6(4) . . . . ?
C76 C77 C78 C83 178.3(3) . . . . ?
C77 C78 C79 C80 0.4(4) . . . . ?
C83 C78 C79 C80 -178.6(3) . . . . ?
C78 C79 C80 C82 0.1(4) . . . . ?
C78 C79 C80 C81 176.7(3) . . . . ?
C79 C80 C81 F2 39.3(4) . . . . ?
C82 C80 C81 F2 -144.0(3) . . . . ?
C79 C80 C81 F1 160.2(3) . . . . ?
C82 C80 C81 F1 -23.2(4) . . . . ?
C79 C80 C81 F3 -80.8(3) . . . . ?
C82 C80 C81 F3 95.8(3) . . . . ?
C79 C80 C82 C76 -0.3(4) . . . . ?
C81 C80 C82 C76 -176.9(3) . . . . ?
C77 C76 C82 C80 0.1(4) . . . . ?
B1 C76 C82 C80 -174.2(3) . . . . ?
C79 C78 C83 F5 -173.6(3) . . . . ?
C77 C78 C83 F5 7.4(4) . . . . ?
C79 C78 C83 F4 64.0(4) . . . . ?
C77 C78 C83 F4 -114.9(3) . . . . ?
C79 C78 C83 F6 -53.8(4) . . . . ?
C77 C78 C83 F6 127.3(3) . . . . ?
C90 C84 C85 C86 0.6(4) . . . . ?
B1 C84 C85 C86 175.6(3) . . . . ?
C84 C85 C86 C87 0.0(5) . . . . ?
C84 C85 C86 C91 178.7(3) . . . . ?
C85 C86 C87 C88 -0.6(4) . . . . ?
C91 C86 C87 C88 -179.2(3) . . . . ?
C86 C87 C88 C90 0.5(5) . . . . ?
C86 C87 C88 C89 180.0(3) . . . . ?
C87 C88 C89 F7 -131.5(5) . . . . ?
C90 C88 C89 F7 48.0(6) . . . . ?
C87 C88 C89 F80 47.4(14) . . . . ?
C90 C88 C89 F80 -133.2(14) . . . . ?
C87 C88 C89 F9 -5.8(6) . . . . ?
C90 C88 C89 F9 173.7(4) . . . . ?
C87 C88 C89 F8 109.8(5) . . . . ?
C90 C88 C89 F8 -70.7(5) . . . . ?
C87 C88 C89 F70 176.8(11) . . . . ?
C90 C88 C89 F70 -3.8(12) . . . . ?
C87 C88 C89 F90 -73.0(11) . . . . ?
C90 C88 C89 F90 106.5(10) . . . . ?
C87 C88 C90 C84 0.1(5) . . . . ?
C89 C88 C90 C84 -179.4(3) . . . . ?
C85 C84 C90 C88 -0.6(4) . . . . ?
B1 C84 C90 C88 -175.5(3) . . . . ?
C85 C86 C91 F100 144.6(7) . . . . ?
C87 C86 C91 F100 -36.7(8) . . . . ?
C85 C86 C91 F120 22.1(8) . . . . ?
C87 C86 C91 F120 -159.3(7) . . . . ?
C85 C86 C91 F11 -58.7(5) . . . . ?
C87 C86 C91 F11 120.0(4) . . . . ?
C85 C86 C91 F10 175.3(3) . . . . ?
C87 C86 C91 F10 -6.0(5) . . . . ?
C85 C86 C91 F110 -94.3(6) . . . . ?
C87 C86 C91 F110 84.4(6) . . . . ?
C85 C86 C91 F12 58.4(4) . . . . ?
C87 C86 C91 F12 -122.9(4) . . . . ?
C102 C92 C93 C94 -1.6(4) . . . . ?
B1 C92 C93 C94 -175.7(3) . . . . ?
C92 C93 C94 C95 1.0(4) . . . . ?
C92 C93 C94 C103 178.8(3) . . . . ?
C93 C94 C95 C96 -0.1(4) . . . . ?
C103 C94 C95 C96 -177.9(3) . . . . ?
C94 C95 C96 C102 -0.1(4) . . . . ?
C94 C95 C96 C97 179.2(3) . . . . ?
C102 C96 C97 F260 153.8(10) . . . . ?
C95 C96 C97 F260 -25.4(11) . . . . ?
C102 C96 C97 F27 -25.6(7) . . . . ?
C95 C96 C97 F27 155.2(5) . . . . ?
C102 C96 C97 F270 8.8(12) . . . . ?
C95 C96 C97 F270 -170.5(11) . . . . ?
C102 C96 C97 F26 -159.1(5) . . . . ?
C95 C96 C97 F26 21.6(6) . . . . ?
C102 C96 C97 F28 92.1(5) . . . . ?
C95 C96 C97 F28 -87.1(5) . . . . ?
C102 C96 C97 F280 -97.7(5) . . . . ?
C95 C96 C97 F280 83.0(6) . . . . ?
C95 C96 C102 C92 -0.6(4) . . . . ?
C97 C96 C102 C92 -179.8(3) . . . . ?
C93 C92 C102 C96 1.3(4) . . . . ?
B1 C92 C102 C96 175.6(3) . . . . ?
C95 C94 C103 F15 -21.6(4) . . . . ?
C93 C94 C103 F15 160.6(3) . . . . ?
C95 C94 C103 F14 100.4(4) . . . . ?
C93 C94 C103 F14 -77.5(4) . . . . ?
C95 C94 C103 F13 -142.4(3) . . . . ?
C93 C94 C103 F13 39.8(4) . . . . ?
C2 C3 C200 C4 -57.2(4) . . . . ?
C5 C4 C200 C3 56.6(4) . . . . ?
C74 C64 C227 F20 -140.5(3) . . . . ?
C66 C64 C227 F20 42.6(4) . . . . ?
C74 C64 C227 F21 -18.0(4) . . . . ?
C66 C64 C227 F21 165.0(3) . . . . ?
C74 C64 C227 F44 100.5(3) . . . . ?
C66 C64 C227 F44 -76.4(4) . . . . ?
C5 C1 P1 C6 57.4(3) . . . . ?
C2 C1 P1 C6 -176.7(2) . . . . ?
C5 C1 P1 C12 175.2(2) . . . . ?
C2 C1 P1 C12 -58.9(3) . . . . ?
C5 C1 P1 Pd1 -65.3(2) . . . . ?
C2 C1 P1 Pd1 60.6(2) . . . . ?
C7 C6 P1 C1 -174.9(2) . . . . ?
C11 C6 P1 C1 56.1(3) . . . . ?
C7 C6 P1 C12 70.0(2) . . . . ?
C11 C6 P1 C12 -59.0(3) . . . . ?
C7 C6 P1 Pd1 -59.5(2) . . . . ?
C11 C6 P1 Pd1 171.4(2) . . . . ?
C13 C12 P1 C1 -175.0(2) . . . . ?
C17 C12 P1 C1 -45.2(3) . . . . ?
C13 C12 P1 C6 -59.9(2) . . . . ?
C17 C12 P1 C6 69.8(3) . . . . ?
C13 C12 P1 Pd1 71.2(2) . . . . ?
C17 C12 P1 Pd1 -159.0(2) . . . . ?
C19 C18 S1 Pd1 -8.8(3) . . . . ?
C29 C18 S1 Pd1 166.38(18) . . . . ?
C45 C46 S2 Pd1 4.9(3) . . . . ?
C47 C46 S2 Pd1 -170.64(18) . . . . ?
C93 C92 B1 C76 -145.1(3) . . . . ?
C102 C92 B1 C76 41.1(3) . . . . ?
C93 C92 B1 C67 -27.6(4) . . . . ?
C102 C92 B1 C67 158.5(3) . . . . ?
C93 C92 B1 C84 92.8(3) . . . . ?
C102 C92 B1 C84 -81.0(3) . . . . ?
C82 C76 B1 C92 -158.6(3) . . . . ?
C77 C76 B1 C92 27.4(4) . . . . ?
C82 C76 B1 C67 78.2(3) . . . . ?
C77 C76 B1 C67 -95.8(3) . . . . ?
C82 C76 B1 C84 -41.6(4) . . . . ?
C77 C76 B1 C84 144.4(3) . . . . ?
C66 C67 B1 C92 151.4(3) . . . . ?
C68 C67 B1 C92 -36.8(4) . . . . ?
C66 C67 B1 C76 -86.4(3) . . . . ?
C68 C67 B1 C76 85.5(3) . . . . ?
C66 C67 B1 C84 34.8(4) . . . . ?
C68 C67 B1 C84 -153.4(3) . . . . ?
C85 C84 B1 C92 -81.2(3) . . . . ?
C90 C84 B1 C92 93.4(3) . . . . ?
C85 C84 B1 C76 157.0(3) . . . . ?
C90 C84 B1 C76 -28.4(4) . . . . ?
C85 C84 B1 C67 41.3(4) . . . . ?
C90 C84 B1 C67 -144.1(3) . . . . ?

_refine_diff_density_max         1.067
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.084



