# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_RP470_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1923049'
loop_
_audit_author_name
_audit_author_address
'Jarl Ivar van der Vlugt'
;University of Amsterdam
Netherlands
;
_audit_update_record             
;
2019-06-14 deposited with the CCDC.	2019-09-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H52 Cl2 F6 N4 O6 Pd S2'
_chemical_formula_weight         1148.36

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'
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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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                   11.3214(4)
_cell_length_b                   12.0761(5)
_cell_length_c                   23.4333(9)
_cell_angle_alpha                90.3230(10)
_cell_angle_beta                 103.5790(10)
_cell_angle_gamma                116.2730(10)
_cell_volume                     2770.34(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    252
_cell_measurement_theta_min      3.7146
_cell_measurement_theta_max      29.4265

_exptl_crystal_description       block
_exptl_crystal_colour            'lustrous dark red-brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   0.6818
_exptl_transmission_factor_max   0.7465
_exptl_crystal_size_max          0.514
_exptl_crystal_size_mid          0.281
_exptl_crystal_size_min          0.232
_exptl_absorpt_coefficient_mu    0.575
_shelx_estimated_absorpt_T_min   0.757
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'Bruker ApexII Triumph monochromator sealed tube'
_diffrn_measurement_method       'Photon 50 CMOS detector'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86029
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_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         2.704
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9767
_reflns_number_gt                9045
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0316P)²+3.0782P] 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         9767
_refine_ls_number_parameters     862
_refine_ls_number_restraints     861
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0729
_refine_ls_wR_factor_gt          0.0708
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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 0.46957(2) 0.73178(2) 0.26387(2) 0.01876(5) Uani 1 1 d . . . . .
N1 N 0.56659(17) 0.74913(15) 0.19866(7) 0.0208(4) Uani 1 1 d . . . . .
N2 N 0.55877(16) 0.62006(15) 0.29078(7) 0.0190(3) Uani 1 1 d . . . . .
N4 N 0.37486(17) 0.70305(16) 0.32974(8) 0.0223(4) Uani 1 1 d . . . . .
C1 C 0.6154(2) 0.67117(19) 0.19962(9) 0.0223(4) Uani 1 1 d . . . . .
C2 C 0.6099(2) 0.59733(18) 0.25134(9) 0.0215(4) Uani 1 1 d . . . . .
C3 C 0.6864(2) 0.5281(2) 0.24760(10) 0.0261(5) Uani 1 1 d . . . . .
C4 C 0.7173(2) 0.4462(2) 0.28086(10) 0.0300(5) Uani 1 1 d . . . . .
H4 H 0.6847 0.4220 0.3149 0.036 Uiso 1 1 calc R U . . .
C5 C 0.7989(3) 0.3991(2) 0.26289(12) 0.0386(6) Uani 1 1 d . . . . .
H5 H 0.8190 0.3411 0.2851 0.046 Uiso 1 1 calc R U . . .
C6 C 0.8501(3) 0.4335(3) 0.21481(12) 0.0433(6) Uani 1 1 d . . . . .
H6 H 0.9061 0.4007 0.2050 0.052 Uiso 1 1 calc R U . . .
C7 C 0.8204(3) 0.5177(2) 0.17966(12) 0.0389(6) Uani 1 1 d . . . . .
C8 C 0.7365(3) 0.5617(2) 0.19694(10) 0.0299(5) Uani 1 1 d . . . . .
C9 C 0.6975(2) 0.6466(2) 0.16642(10) 0.0282(5) Uani 1 1 d . . . . .
C10 C 0.7420(3) 0.6877(2) 0.11704(10) 0.0370(6) Uani 1 1 d . . . . .
H10 H 0.7179 0.7449 0.0959 0.044 Uiso 1 1 calc R U . . .
C11 C 0.8246(3) 0.6421(3) 0.09878(12) 0.0473(7) Uani 1 1 d . . . . .
H11 H 0.8540 0.6685 0.0643 0.057 Uiso 1 1 calc R U . . .
C12 C 0.8640(3) 0.5617(3) 0.12863(13) 0.0483(7) Uani 1 1 d . . . . .
H12 H 0.9212 0.5352 0.1150 0.058 Uiso 1 1 calc R U . . .
N3 N 0.38929(18) 0.84773(17) 0.23457(7) 0.0260(4) Uani 0.587(19) 1 d D U P A 1
C13 C 0.2561(7) 0.8035(8) 0.2087(3) 0.0376(13) Uani 0.587(19) 1 d D U P A 1
H13 H 0.2000 0.7160 0.2013 0.045 Uiso 0.587(19) 1 calc R U P A 1
C14 C 0.1971(8) 0.8817(7) 0.1922(4) 0.0416(16) Uani 0.587(19) 1 d D U P A 1
H14 H 0.1019 0.8475 0.1738 0.050 Uiso 0.587(19) 1 calc R U P A 1
C15 C 0.2758(11) 1.0079(9) 0.2023(4) 0.0420(17) Uani 0.587(19) 1 d D U P A 1
H15 H 0.2369 1.0626 0.1912 0.050 Uiso 0.587(19) 1 calc R U P A 1
C16 C 0.4128(11) 1.0533(9) 0.2289(4) 0.0343(17) Uani 0.587(19) 1 d D U P A 1
H16 H 0.4705 1.1406 0.2363 0.041 Uiso 0.587(19) 1 calc R U P A 1
C17 C 0.4664(10) 0.9722(7) 0.2447(4) 0.0261(16) Uani 0.587(19) 1 d D U P A 1
H17 H 0.5613 1.0050 0.2634 0.031 Uiso 0.587(19) 1 calc R U P A 1
N3' N 0.38929(18) 0.84773(17) 0.23457(7) 0.0260(4) Uani 0.413(19) 1 d D U P A 2
C13' C 0.2683(10) 0.8073(13) 0.1932(5) 0.047(2) Uani 0.413(19) 1 d D U P A 2
H13' H 0.2156 0.7213 0.1788 0.056 Uiso 0.413(19) 1 calc R U P A 2
C14' C 0.2213(11) 0.8912(11) 0.1720(6) 0.048(2) Uani 0.413(19) 1 d D U P A 2
H14' H 0.1364 0.8635 0.1431 0.057 Uiso 0.413(19) 1 calc R U P A 2
C15' C 0.2998(15) 1.0162(13) 0.1937(6) 0.041(2) Uani 0.413(19) 1 d D U P A 2
H15' H 0.2695 1.0754 0.1797 0.049 Uiso 0.413(19) 1 calc R U P A 2
C16' C 0.4223(16) 1.0537(14) 0.2358(6) 0.039(3) Uani 0.413(19) 1 d D U P A 2
H16' H 0.4771 1.1392 0.2510 0.047 Uiso 0.413(19) 1 calc R U P A 2
C17' C 0.4647(13) 0.9677(9) 0.2554(6) 0.0193(16) Uani 0.413(19) 1 d D U P A 2
H17' H 0.5492 0.9940 0.2845 0.023 Uiso 0.413(19) 1 calc R U P A 2
C18 C 0.4465(2) 0.7559(2) 0.38532(10) 0.0276(5) Uani 1 1 d . . . . .
H18 H 0.5419 0.8088 0.3934 0.033 Uiso 1 1 calc R U . . .
C19 C 0.3844(3) 0.7349(2) 0.43092(11) 0.0353(5) Uani 1 1 d . . . . .
H19 H 0.4370 0.7715 0.4702 0.042 Uiso 1 1 calc R U . . .
C20 C 0.2460(3) 0.6607(2) 0.41934(12) 0.0401(6) Uani 1 1 d . . . . .
H20 H 0.2015 0.6464 0.4502 0.048 Uiso 1 1 calc R U . . .
C21 C 0.1732(3) 0.6078(2) 0.36221(13) 0.0431(6) Uani 1 1 d . . . . .
H21 H 0.0773 0.5563 0.3531 0.052 Uiso 1 1 calc R U . . .
C22 C 0.2401(2) 0.6298(2) 0.31817(11) 0.0324(5) Uani 1 1 d . . . . .
H22 H 0.1895 0.5923 0.2788 0.039 Uiso 1 1 calc R U . . .
C23 C 0.5985(2) 0.8446(2) 0.15947(9) 0.0271(5) Uani 0.565(9) 1 d D U P B 1
C24 C 0.5081(6) 0.8124(6) 0.1017(3) 0.0444(13) Uani 0.565(9) 1 d D U P B 1
C25 C 0.5505(5) 0.9005(6) 0.0618(3) 0.0473(15) Uani 0.565(9) 1 d D U P B 1
H25 H 0.4946 0.8844 0.0225 0.057 Uiso 0.565(9) 1 calc R U P B 1
C26 C 0.6715(6) 1.0092(6) 0.0789(3) 0.0442(15) Uani 0.565(9) 1 d D U P B 1
H26 H 0.6973 1.0666 0.0512 0.053 Uiso 0.565(9) 1 calc R U P B 1
C27 C 0.7553(8) 1.0358(8) 0.1353(3) 0.0375(14) Uani 0.565(9) 1 d D U P B 1
H27 H 0.8382 1.1111 0.1461 0.045 Uiso 0.565(9) 1 calc R U P B 1
C28 C 0.7199(7) 0.9537(7) 0.1769(3) 0.0278(16) Uani 0.565(9) 1 d D U P B 1
C29 C 0.3759(6) 0.6937(7) 0.0825(4) 0.053(2) Uani 0.565(9) 1 d D U P B 1
H29 H 0.3520 0.6561 0.1186 0.063 Uiso 0.565(9) 1 calc R U P B 1
C30 C 0.2579(8) 0.7157(9) 0.0474(4) 0.077(3) Uani 0.565(9) 1 d D U P B 1
H30A H 0.1718 0.6395 0.0420 0.116 Uiso 0.565(9) 1 calc R U P B 1
H30B H 0.2721 0.7385 0.0086 0.116 Uiso 0.565(9) 1 calc R U P B 1
H30C H 0.2541 0.7833 0.0690 0.116 Uiso 0.565(9) 1 calc R U P B 1
C31 C 0.3953(9) 0.6019(8) 0.0450(4) 0.069(3) Uani 0.565(9) 1 d D U P B 1
H31A H 0.4223 0.6389 0.0101 0.104 Uiso 0.565(9) 1 calc R U P B 1
H31B H 0.3093 0.5249 0.0322 0.104 Uiso 0.565(9) 1 calc R U P B 1
H31C H 0.4666 0.5832 0.0685 0.104 Uiso 0.565(9) 1 calc R U P B 1
C32 C 0.8107(7) 0.9808(6) 0.2393(3) 0.0285(14) Uani 0.565(9) 1 d D U P B 1
H32 H 0.7582 0.9200 0.2638 0.034 Uiso 0.565(9) 1 calc R U P B 1
C33 C 0.9370(8) 0.9646(6) 0.2395(3) 0.0460(16) Uani 0.565(9) 1 d D U P B 1
H33A H 0.9093 0.8776 0.2260 0.069 Uiso 0.565(9) 1 calc R U P B 1
H33B H 0.9974 0.9874 0.2797 0.069 Uiso 0.565(9) 1 calc R U P B 1
H33C H 0.9855 1.0185 0.2130 0.069 Uiso 0.565(9) 1 calc R U P B 1
C34 C 0.8514(8) 1.1118(6) 0.2664(3) 0.0483(17) Uani 0.565(9) 1 d D U P B 1
H34A H 0.9127 1.1729 0.2460 0.072 Uiso 0.565(9) 1 calc R U P B 1
H34B H 0.8982 1.1234 0.3084 0.072 Uiso 0.565(9) 1 calc R U P B 1
H34C H 0.7694 1.1232 0.2620 0.072 Uiso 0.565(9) 1 calc R U P B 1
C23' C 0.5985(2) 0.8446(2) 0.15947(9) 0.0271(5) Uani 0.435(9) 1 d D U P B 2
C24' C 0.5019(7) 0.8428(7) 0.1096(3) 0.0396(15) Uani 0.435(9) 1 d D U P B 2
C25' C 0.5357(7) 0.9473(7) 0.0798(3) 0.050(2) Uani 0.435(9) 1 d D U P B 2
H25' H 0.4710 0.9476 0.0457 0.059 Uiso 0.435(9) 1 calc R U P B 2
C26' C 0.6610(8) 1.0499(8) 0.0987(4) 0.053(2) Uani 0.435(9) 1 d D U P B 2
H26' H 0.6826 1.1204 0.0778 0.064 Uiso 0.435(9) 1 calc R U P B 2
C27' C 0.7550(11) 1.0501(11) 0.1480(4) 0.044(2) Uani 0.435(9) 1 d D U P B 2
H27' H 0.8413 1.1216 0.1606 0.053 Uiso 0.435(9) 1 calc R U P B 2
C28' C 0.7281(8) 0.9487(9) 0.1802(4) 0.0272(19) Uani 0.435(9) 1 d D U P B 2
C29' C 0.3642(9) 0.7323(8) 0.0877(4) 0.043(2) Uani 0.435(9) 1 d D U P B 2
H29' H 0.3432 0.6862 0.1223 0.052 Uiso 0.435(9) 1 calc R U P B 2
C30' C 0.2499(9) 0.7683(9) 0.0635(4) 0.045(2) Uani 0.435(9) 1 d D U P B 2
H30D H 0.2527 0.7926 0.0238 0.068 Uiso 0.435(9) 1 calc R U P B 2
H30E H 0.2623 0.8383 0.0898 0.068 Uiso 0.435(9) 1 calc R U P B 2
H30F H 0.1613 0.6971 0.0614 0.068 Uiso 0.435(9) 1 calc R U P B 2
C31' C 0.3673(11) 0.6457(10) 0.0426(5) 0.059(3) Uani 0.435(9) 1 d D U P B 2
H31D H 0.3943 0.6901 0.0093 0.089 Uiso 0.435(9) 1 calc R U P B 2
H31E H 0.2763 0.5748 0.0283 0.089 Uiso 0.435(9) 1 calc R U P B 2
H31F H 0.4332 0.6158 0.0607 0.089 Uiso 0.435(9) 1 calc R U P B 2
C32' C 0.8419(8) 0.9625(8) 0.2337(4) 0.0252(17) Uani 0.435(9) 1 d D U P B 2
H32' H 0.8088 0.8832 0.2519 0.030 Uiso 0.435(9) 1 calc R U P B 2
C33' C 0.9720(8) 0.9818(8) 0.2178(4) 0.0405(18) Uani 0.435(9) 1 d D U P B 2
H33D H 0.9500 0.9170 0.1862 0.061 Uiso 0.435(9) 1 calc R U P B 2
H33E H 1.0365 0.9773 0.2527 0.061 Uiso 0.435(9) 1 calc R U P B 2
H33F H 1.0133 1.0638 0.2043 0.061 Uiso 0.435(9) 1 calc R U P B 2
C34' C 0.8739(8) 1.0684(8) 0.2810(3) 0.0394(18) Uani 0.435(9) 1 d D U P B 2
H34D H 0.9021 1.1471 0.2639 0.059 Uiso 0.435(9) 1 calc R U P B 2
H34E H 0.9478 1.0752 0.3147 0.059 Uiso 0.435(9) 1 calc R U P B 2
H34F H 0.7921 1.0504 0.2943 0.059 Uiso 0.435(9) 1 calc R U P B 2
C35 C 0.5852(2) 0.58364(19) 0.34931(9) 0.0192(4) Uani 1 1 d . . . . .
C36 C 0.7107(2) 0.6621(2) 0.38939(10) 0.0263(5) Uani 1 1 d . . . . .
C37 C 0.7348(2) 0.6281(2) 0.44594(10) 0.0330(5) Uani 1 1 d . . . . .
H37 H 0.8184 0.6790 0.4744 0.040 Uiso 1 1 calc R U . . .
C38 C 0.6403(3) 0.5223(2) 0.46136(11) 0.0395(6) Uani 1 1 d . . . . .
H38 H 0.6595 0.5003 0.5001 0.047 Uiso 1 1 calc R U . . .
C39 C 0.5174(3) 0.4477(2) 0.42095(11) 0.0368(6) Uani 1 1 d . . . . .
H39 H 0.4535 0.3744 0.4322 0.044 Uiso 1 1 calc R U . . .
C40 C 0.4854(2) 0.47756(19) 0.36417(9) 0.0235(4) Uani 1 1 d . . . . .
C41 C 0.8194(3) 0.7787(3) 0.37389(12) 0.0503(8) Uani 1 1 d . . . . .
H41 H 0.7775 0.7969 0.3349 0.060 Uiso 1 1 calc R U . . .
C42 C 0.8727(3) 0.8920(3) 0.41859(17) 0.0608(9) Uani 1 1 d . . . . .
H42A H 0.7960 0.9051 0.4236 0.091 Uiso 1 1 calc R U . . .
H42B H 0.9362 0.9653 0.4045 0.091 Uiso 1 1 calc R U . . .
H42C H 0.9203 0.8790 0.4566 0.091 Uiso 1 1 calc R U . . .
C43 C 0.9387(3) 0.7571(4) 0.36708(17) 0.0882(15) Uani 1 1 d . . . . .
H43A H 0.9835 0.7417 0.4051 0.132 Uiso 1 1 calc R U . . .
H43B H 1.0045 0.8310 0.3543 0.132 Uiso 1 1 calc R U . . .
H43C H 0.9047 0.6849 0.3375 0.132 Uiso 1 1 calc R U . . .
C44 C 0.3506(2) 0.3957(2) 0.31995(10) 0.0271(5) Uani 1 1 d . . . . .
H44 H 0.3310 0.4485 0.2902 0.033 Uiso 1 1 calc R U . . .
C45 C 0.3598(3) 0.2914(2) 0.28702(12) 0.0395(6) Uani 1 1 d . . . . .
H45A H 0.4263 0.3274 0.2637 0.059 Uiso 1 1 calc R U . . .
H45B H 0.2700 0.2362 0.2606 0.059 Uiso 1 1 calc R U . . .
H45C H 0.3890 0.2437 0.3157 0.059 Uiso 1 1 calc R U . . .
C46 C 0.2317(3) 0.3410(2) 0.34872(12) 0.0404(6) Uani 1 1 d . . . . .
H46A H 0.2370 0.2742 0.3710 0.061 Uiso 1 1 calc R U . . .
H46B H 0.1450 0.3075 0.3179 0.061 Uiso 1 1 calc R U . . .
H46C H 0.2370 0.4064 0.3757 0.061 Uiso 1 1 calc R U . . .
C47 C 0.8697(3) 0.2585(3) 0.43182(12) 0.0473(7) Uani 1 1 d . . . . .
S1 S 0.68757(6) 0.16031(5) 0.40111(2) 0.02963(13) Uani 1 1 d . . . . .
F1 F 0.9186(2) 0.2123(3) 0.47651(12) 0.1228(12) Uani 1 1 d . . . . .
F2 F 0.8968(2) 0.3705(2) 0.45192(11) 0.0959(8) Uani 1 1 d . . . . .
F3 F 0.93994(18) 0.2721(2) 0.39309(10) 0.0840(7) Uani 1 1 d . . . . .
O1 O 0.6526(2) 0.22115(18) 0.35347(9) 0.0535(5) Uani 1 1 d . . . . .
O2 O 0.6781(2) 0.04249(18) 0.38207(10) 0.0544(5) Uani 1 1 d . . . . .
O3 O 0.6353(2) 0.1607(3) 0.45053(9) 0.0743(8) Uani 1 1 d . . . . .
C48 C 0.0464(5) 0.3348(5) 0.0901(2) 0.0525(13) Uani 0.738(3) 1 d D U P C 1
F4 F -0.0798(5) 0.3150(6) 0.0889(4) 0.0467(13) Uani 0.738(3) 1 d D U P C 1
F5 F 0.0881(5) 0.3945(5) 0.0478(2) 0.118(3) Uani 0.738(3) 1 d D U P C 1
F6 F 0.0337(4) 0.2193(3) 0.07888(17) 0.1048(13) Uani 0.738(3) 1 d D U P C 1
S2 S 0.1598(3) 0.4053(2) 0.16291(13) 0.0294(4) Uani 0.738(3) 1 d D U P C 1
O4 O 0.0933(3) 0.3184(3) 0.20015(14) 0.0534(9) Uani 0.738(3) 1 d D U P C 1
O5 O 0.2905(5) 0.4198(5) 0.1597(3) 0.0511(14) Uani 0.738(3) 1 d D U P C 1
O6 O 0.1530(3) 0.5192(2) 0.16978(14) 0.0519(8) Uani 0.738(3) 1 d D U P C 1
C48' C 0.0582(14) 0.3802(12) 0.0908(6) 0.046(3) Uani 0.262(3) 1 d D U P C 2
F4' F -0.0725(17) 0.296(2) 0.0815(12) 0.064(5) Uani 0.262(3) 1 d D U P C 2
F5' F 0.0696(6) 0.4884(6) 0.0801(4) 0.067(2) Uani 0.262(3) 1 d D U P C 2
F6' F 0.0829(13) 0.3325(12) 0.0470(5) 0.078(3) Uani 0.262(3) 1 d D U P C 2
S2' S 0.1646(10) 0.3771(8) 0.1606(4) 0.048(2) Uani 0.262(3) 1 d D U P C 2
O4' O 0.1085(10) 0.4046(14) 0.2017(4) 0.084(3) Uani 0.262(3) 1 d D U P C 2
O5' O 0.3018(14) 0.4606(13) 0.1602(10) 0.052(4) Uani 0.262(3) 1 d D U P C 2
O6' O 0.1350(9) 0.2470(8) 0.1569(4) 0.078(3) Uani 0.262(3) 1 d D U P C 2
C49 C 0.3165(3) 0.9902(3) 0.43272(13) 0.0459(7) Uani 1 1 d . . . . .
H49A H 0.2629 0.9100 0.4463 0.055 Uiso 1 1 calc R U . . .
H49B H 0.4145 1.0165 0.4512 0.055 Uiso 1 1 calc R U . . .
Cl1 Cl 0.27321(8) 1.10224(7) 0.45624(4) 0.0619(2) Uani 1 1 d . . . . .
Cl2 Cl 0.28512(8) 0.96855(8) 0.35518(3) 0.0582(2) 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
Pd1 N3' 2.0255(18) . ?
Pd1 N3 2.0255(18) . ?
Pd1 N4 2.0264(17) . ?
Pd1 N2 2.0381(16) . ?
Pd1 N1 2.0430(17) . ?
N1 C1 1.284(3) . ?
N1 C23' 1.450(3) . ?
N1 C23 1.450(3) . ?
N2 C2 1.286(3) . ?
N2 C35 1.447(2) . ?
N4 C22 1.338(3) . ?
N4 C18 1.341(3) . ?
C1 C9 1.462(3) . ?
C1 C2 1.505(3) . ?
C2 C3 1.460(3) . ?
C3 C4 1.377(3) . ?
C3 C8 1.419(3) . ?
C4 C5 1.414(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.370(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.417(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.404(3) . ?
C7 C12 1.417(4) . ?
C8 C9 1.421(3) . ?
C9 C10 1.377(3) . ?
C10 C11 1.415(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.370(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
N3 C13 1.334(7) . ?
N3 C17 1.347(8) . ?
C13 C14 1.389(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.366(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.372(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(9) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
N3' C17' 1.330(10) . ?
N3' C13' 1.354(9) . ?
C13' C14' 1.383(11) . ?
C13' H13' 0.9500 . ?
C14' C15' 1.385(11) . ?
C14' H14' 0.9500 . ?
C15' C16' 1.377(12) . ?
C15' H15' 0.9500 . ?
C16' C17' 1.365(12) . ?
C16' H16' 0.9500 . ?
C17' H17' 0.9500 . ?
C18 C19 1.378(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.373(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.386(8) . ?
C23 C24 1.422(7) . ?
C24 C25 1.416(7) . ?
C24 C29 1.508(7) . ?
C25 C26 1.380(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.374(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(8) . ?
C27 H27 0.9500 . ?
C28 C32 1.515(8) . ?
C29 C30 1.527(8) . ?
C29 C31 1.532(10) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.524(7) . ?
C32 C33 1.525(7) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C23' C24' 1.393(8) . ?
C23' C28' 1.413(10) . ?
C24' C25' 1.390(9) . ?
C24' C29' 1.500(9) . ?
C25' C26' 1.374(9) . ?
C25' H25' 0.9500 . ?
C26' C27' 1.375(10) . ?
C26' H26' 0.9500 . ?
C27' C28' 1.396(11) . ?
C27' H27' 0.9500 . ?
C28' C32' 1.520(10) . ?
C29' C31' 1.499(11) . ?
C29' C30' 1.531(10) . ?
C29' H29' 1.0000 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 0.9800 . ?
C32' C33' 1.522(8) . ?
C32' C34' 1.542(9) . ?
C32' H32' 1.0000 . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 0.9800 . ?
C35 C40 1.396(3) . ?
C35 C36 1.403(3) . ?
C36 C37 1.391(3) . ?
C36 C41 1.520(3) . ?
C37 C38 1.373(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.381(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(3) . ?
C39 H39 0.9500 . ?
C40 C44 1.513(3) . ?
C41 C42 1.513(5) . ?
C41 C43 1.526(5) . ?
C41 H41 1.0000 . ?
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 C45 1.529(3) . ?
C44 C46 1.532(3) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 F2 1.306(4) . ?
C47 F3 1.307(3) . ?
C47 F1 1.312(4) . ?
C47 S1 1.818(3) . ?
S1 O1 1.4150(19) . ?
S1 O3 1.420(2) . ?
S1 O2 1.439(2) . ?
C48 F5 1.285(7) . ?
C48 F4 1.333(7) . ?
C48 F6 1.355(7) . ?
C48 S2 1.809(5) . ?
S2 O6 1.422(4) . ?
S2 O4 1.431(4) . ?
S2 O5 1.432(5) . ?
C48' F5' 1.287(13) . ?
C48' F6' 1.316(15) . ?
C48' F4' 1.337(14) . ?
C48' S2' 1.801(13) . ?
S2' O4' 1.383(11) . ?
S2' O5' 1.431(13) . ?
S2' O6' 1.451(11) . ?
C49 Cl1 1.754(3) . ?
C49 Cl2 1.762(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?

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
N3' Pd1 N4 88.65(7) . . ?
N3 Pd1 N4 88.65(7) . . ?
N3' Pd1 N2 176.67(7) . . ?
N3 Pd1 N2 176.67(7) . . ?
N4 Pd1 N2 94.46(7) . . ?
N3' Pd1 N1 95.38(7) . . ?
N3 Pd1 N1 95.38(7) . . ?
N4 Pd1 N1 175.77(7) . . ?
N2 Pd1 N1 81.54(7) . . ?
C1 N1 C23' 119.85(17) . . ?
C1 N1 C23 119.85(17) . . ?
C1 N1 Pd1 111.62(13) . . ?
C23' N1 Pd1 128.03(13) . . ?
C23 N1 Pd1 128.03(13) . . ?
C2 N2 C35 120.56(17) . . ?
C2 N2 Pd1 111.66(13) . . ?
C35 N2 Pd1 127.08(13) . . ?
C22 N4 C18 119.39(19) . . ?
C22 N4 Pd1 120.14(15) . . ?
C18 N4 Pd1 120.47(14) . . ?
N1 C1 C9 134.99(19) . . ?
N1 C1 C2 116.88(18) . . ?
C9 C1 C2 107.36(18) . . ?
N2 C2 C3 134.94(19) . . ?
N2 C2 C1 116.78(18) . . ?
C3 C2 C1 107.49(17) . . ?
C4 C3 C8 119.3(2) . . ?
C4 C3 C2 135.0(2) . . ?
C8 C3 C2 105.65(18) . . ?
C3 C4 C5 118.1(2) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
C6 C5 C4 122.8(2) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C5 C6 C7 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C12 116.1(2) . . ?
C8 C7 C6 116.3(2) . . ?
C12 C7 C6 127.6(2) . . ?
C7 C8 C3 122.9(2) . . ?
C7 C8 C9 123.2(2) . . ?
C3 C8 C9 113.9(2) . . ?
C10 C9 C8 119.2(2) . . ?
C10 C9 C1 135.2(2) . . ?
C8 C9 C1 105.60(18) . . ?
C9 C10 C11 117.9(2) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 H10 121.0 . . ?
C12 C11 C10 123.0(2) . . ?
C12 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C11 C12 C7 120.6(2) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C13 N3 C17 117.8(6) . . ?
C13 N3 Pd1 120.9(4) . . ?
C17 N3 Pd1 121.0(5) . . ?
N3 C13 C14 121.9(6) . . ?
N3 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C15 C14 C13 120.0(6) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 118.0(8) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
C15 C16 C17 119.8(9) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
N3 C17 C16 122.3(8) . . ?
N3 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C17' N3' C13' 120.9(9) . . ?
C17' N3' Pd1 116.8(6) . . ?
C13' N3' Pd1 122.1(6) . . ?
N3' C13' C14' 120.1(10) . . ?
N3' C13' H13' 120.0 . . ?
C14' C13' H13' 120.0 . . ?
C13' C14' C15' 119.0(9) . . ?
C13' C14' H14' 120.5 . . ?
C15' C14' H14' 120.5 . . ?
C16' C15' C14' 119.2(12) . . ?
C16' C15' H15' 120.4 . . ?
C14' C15' H15' 120.4 . . ?
C17' C16' C15' 119.8(13) . . ?
C17' C16' H16' 120.1 . . ?
C15' C16' H16' 120.1 . . ?
N3' C17' C16' 121.0(11) . . ?
N3' C17' H17' 119.5 . . ?
C16' C17' H17' 119.5 . . ?
N4 C18 C19 121.3(2) . . ?
N4 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C18 119.7(2) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 118.7(2) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C20 C21 C22 119.6(2) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
N4 C22 C21 121.4(2) . . ?
N4 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C28 C23 C24 123.6(5) . . ?
C28 C23 N1 119.7(4) . . ?
C24 C23 N1 116.2(3) . . ?
C25 C24 C23 115.2(5) . . ?
C25 C24 C29 120.9(5) . . ?
C23 C24 C29 123.9(5) . . ?
C26 C25 C24 121.3(5) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C27 C26 C25 121.1(5) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 120.7(7) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C23 C28 C27 118.0(6) . . ?
C23 C28 C32 120.3(7) . . ?
C27 C28 C32 121.7(6) . . ?
C24 C29 C30 112.5(5) . . ?
C24 C29 C31 109.3(4) . . ?
C30 C29 C31 109.5(6) . . ?
C24 C29 H29 108.4 . . ?
C30 C29 H29 108.4 . . ?
C31 C29 H29 108.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 C34 110.5(5) . . ?
C28 C32 C33 110.4(4) . . ?
C34 C32 C33 110.7(5) . . ?
C28 C32 H32 108.4 . . ?
C34 C32 H32 108.4 . . ?
C33 C32 H32 108.4 . . ?
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 . . ?
C24' C23' C28' 121.9(6) . . ?
C24' C23' N1 122.5(4) . . ?
C28' C23' N1 114.9(5) . . ?
C25' C24' C23' 118.3(6) . . ?
C25' C24' C29' 119.8(7) . . ?
C23' C24' C29' 121.9(7) . . ?
C26' C25' C24' 121.2(6) . . ?
C26' C25' H25' 119.4 . . ?
C24' C25' H25' 119.4 . . ?
C25' C26' C27' 119.7(8) . . ?
C25' C26' H26' 120.1 . . ?
C27' C26' H26' 120.1 . . ?
C26' C27' C28' 122.3(10) . . ?
C26' C27' H27' 118.9 . . ?
C28' C27' H27' 118.9 . . ?
C27' C28' C23' 116.6(8) . . ?
C27' C28' C32' 116.3(8) . . ?
C23' C28' C32' 127.1(9) . . ?
C31' C29' C24' 110.5(6) . . ?
C31' C29' C30' 111.0(7) . . ?
C24' C29' C30' 113.0(6) . . ?
C31' C29' H29' 107.3 . . ?
C24' C29' H29' 107.3 . . ?
C30' C29' H29' 107.3 . . ?
C29' C30' H30D 109.5 . . ?
C29' C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C29' C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C29' C31' H31D 109.5 . . ?
C29' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C29' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C28' C32' C33' 113.0(6) . . ?
C28' C32' C34' 111.5(5) . . ?
C33' C32' C34' 110.0(7) . . ?
C28' C32' H32' 107.4 . . ?
C33' C32' H32' 107.4 . . ?
C34' C32' H32' 107.4 . . ?
C32' C33' H33D 109.5 . . ?
C32' C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
C32' C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
C32' C34' H34D 109.5 . . ?
C32' C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C32' C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
C40 C35 C36 123.28(19) . . ?
C40 C35 N2 119.77(18) . . ?
C36 C35 N2 116.89(18) . . ?
C37 C36 C35 116.8(2) . . ?
C37 C36 C41 119.5(2) . . ?
C35 C36 C41 123.73(19) . . ?
C38 C37 C36 121.3(2) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C39 120.4(2) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C40 121.3(2) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C39 C40 C35 116.9(2) . . ?
C39 C40 C44 121.27(19) . . ?
C35 C40 C44 121.83(18) . . ?
C42 C41 C36 113.3(2) . . ?
C42 C41 C43 109.3(2) . . ?
C36 C41 C43 110.6(3) . . ?
C42 C41 H41 107.8 . . ?
C36 C41 H41 107.8 . . ?
C43 C41 H41 107.8 . . ?
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 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 C45 110.70(19) . . ?
C40 C44 C46 112.50(19) . . ?
C45 C44 C46 110.2(2) . . ?
C40 C44 H44 107.8 . . ?
C45 C44 H44 107.8 . . ?
C46 C44 H44 107.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
F2 C47 F3 106.2(3) . . ?
F2 C47 F1 106.6(3) . . ?
F3 C47 F1 107.9(3) . . ?
F2 C47 S1 112.1(2) . . ?
F3 C47 S1 112.91(19) . . ?
F1 C47 S1 110.8(2) . . ?
O1 S1 O3 117.06(16) . . ?
O1 S1 O2 113.01(13) . . ?
O3 S1 O2 114.76(16) . . ?
O1 S1 C47 103.49(13) . . ?
O3 S1 C47 102.16(13) . . ?
O2 S1 C47 103.99(13) . . ?
F5 C48 F4 112.1(7) . . ?
F5 C48 F6 106.3(5) . . ?
F4 C48 F6 104.1(5) . . ?
F5 C48 S2 114.1(4) . . ?
F4 C48 S2 110.1(5) . . ?
F6 C48 S2 109.6(4) . . ?
O6 S2 O4 112.7(3) . . ?
O6 S2 O5 114.3(3) . . ?
O4 S2 O5 117.2(4) . . ?
O6 S2 C48 102.6(3) . . ?
O4 S2 C48 102.4(3) . . ?
O5 S2 C48 105.5(4) . . ?
F5' C48' F6' 108.3(12) . . ?
F5' C48' F4' 111.7(15) . . ?
F6' C48' F4' 96.6(15) . . ?
F5' C48' S2' 115.3(10) . . ?
F6' C48' S2' 110.3(11) . . ?
F4' C48' S2' 113.0(15) . . ?
O4' S2' O5' 119.2(12) . . ?
O4' S2' O6' 110.9(10) . . ?
O5' S2' O6' 113.9(10) . . ?
O4' S2' C48' 103.4(9) . . ?
O5' S2' C48' 105.8(11) . . ?
O6' S2' C48' 101.3(7) . . ?
Cl1 C49 Cl2 112.32(15) . . ?
Cl1 C49 H49A 109.1 . . ?
Cl2 C49 H49A 109.1 . . ?
Cl1 C49 H49B 109.1 . . ?
Cl2 C49 H49B 109.1 . . ?
H49A C49 H49B 107.9 . . ?

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
C23' N1 C1 C9 -4.0(4) . . . . ?
C23 N1 C1 C9 -4.0(4) . . . . ?
Pd1 N1 C1 C9 -176.5(2) . . . . ?
C23' N1 C1 C2 164.47(18) . . . . ?
C23 N1 C1 C2 164.47(18) . . . . ?
Pd1 N1 C1 C2 -8.0(2) . . . . ?
C35 N2 C2 C3 6.9(4) . . . . ?
Pd1 N2 C2 C3 178.0(2) . . . . ?
C35 N2 C2 C1 -161.39(17) . . . . ?
Pd1 N2 C2 C1 9.7(2) . . . . ?
N1 C1 C2 N2 -1.2(3) . . . . ?
C9 C1 C2 N2 170.30(18) . . . . ?
N1 C1 C2 C3 -172.52(18) . . . . ?
C9 C1 C2 C3 -1.1(2) . . . . ?
N2 C2 C3 C4 11.1(5) . . . . ?
C1 C2 C3 C4 -179.8(2) . . . . ?
N2 C2 C3 C8 -168.0(2) . . . . ?
C1 C2 C3 C8 1.1(2) . . . . ?
C8 C3 C4 C5 0.2(3) . . . . ?
C2 C3 C4 C5 -178.8(2) . . . . ?
C3 C4 C5 C6 1.4(4) . . . . ?
C4 C5 C6 C7 -1.3(4) . . . . ?
C5 C6 C7 C8 -0.3(4) . . . . ?
C5 C6 C7 C12 -179.4(3) . . . . ?
C12 C7 C8 C3 -178.9(2) . . . . ?
C6 C7 C8 C3 1.9(4) . . . . ?
C12 C7 C8 C9 -0.9(4) . . . . ?
C6 C7 C8 C9 179.9(2) . . . . ?
C4 C3 C8 C7 -1.9(4) . . . . ?
C2 C3 C8 C7 177.4(2) . . . . ?
C4 C3 C8 C9 180.0(2) . . . . ?
C2 C3 C8 C9 -0.8(3) . . . . ?
C7 C8 C9 C10 0.8(4) . . . . ?
C3 C8 C9 C10 178.9(2) . . . . ?
C7 C8 C9 C1 -178.1(2) . . . . ?
C3 C8 C9 C1 0.1(3) . . . . ?
N1 C1 C9 C10 -8.7(5) . . . . ?
C2 C1 C9 C10 -178.0(3) . . . . ?
N1 C1 C9 C8 169.8(2) . . . . ?
C2 C1 C9 C8 0.6(2) . . . . ?
C8 C9 C10 C11 0.4(4) . . . . ?
C1 C9 C10 C11 178.8(3) . . . . ?
C9 C10 C11 C12 -1.4(4) . . . . ?
C10 C11 C12 C7 1.3(5) . . . . ?
C8 C7 C12 C11 -0.2(4) . . . . ?
C6 C7 C12 C11 179.0(3) . . . . ?
C17 N3 C13 C14 0.24(15) . . . . ?
Pd1 N3 C13 C14 175.2(2) . . . . ?
N3 C13 C14 C15 0.01(15) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 C17 -0.3(4) . . . . ?
C13 N3 C17 C16 -0.6(3) . . . . ?
Pd1 N3 C17 C16 -175.5(3) . . . . ?
C15 C16 C17 N3 0.6(4) . . . . ?
C17' N3' C13' C14' 0.02(16) . . . . ?
Pd1 N3' C13' C14' -176.2(4) . . . . ?
N3' C13' C14' C15' 0.05(15) . . . . ?
C13' C14' C15' C16' -0.1(3) . . . . ?
C14' C15' C16' C17' 0.1(4) . . . . ?
C13' N3' C17' C16' -0.1(3) . . . . ?
Pd1 N3' C17' C16' 176.4(4) . . . . ?
C15' C16' C17' N3' 0.0(5) . . . . ?
C22 N4 C18 C19 0.9(3) . . . . ?
Pd1 N4 C18 C19 -178.36(17) . . . . ?
N4 C18 C19 C20 -1.5(4) . . . . ?
C18 C19 C20 C21 0.9(4) . . . . ?
C19 C20 C21 C22 0.2(4) . . . . ?
C18 N4 C22 C21 0.2(3) . . . . ?
Pd1 N4 C22 C21 179.45(19) . . . . ?
C20 C21 C22 N4 -0.7(4) . . . . ?
C1 N1 C23 C28 -83.1(3) . . . . ?
Pd1 N1 C23 C28 88.0(2) . . . . ?
C1 N1 C23 C24 89.4(3) . . . . ?
Pd1 N1 C23 C24 -99.5(2) . . . . ?
C28 C23 C24 C25 0.08(13) . . . . ?
N1 C23 C24 C25 -172.2(2) . . . . ?
C28 C23 C24 C29 179.91(18) . . . . ?
N1 C23 C24 C29 7.7(2) . . . . ?
C23 C24 C25 C26 0.02(13) . . . . ?
C29 C24 C25 C26 -179.81(18) . . . . ?
C24 C25 C26 C27 0.0(3) . . . . ?
C25 C26 C27 C28 -0.2(4) . . . . ?
C24 C23 C28 C27 -0.2(3) . . . . ?
N1 C23 C28 C27 171.8(3) . . . . ?
C24 C23 C28 C32 -179.81(16) . . . . ?
N1 C23 C28 C32 -7.8(4) . . . . ?
C26 C27 C28 C23 0.3(4) . . . . ?
C26 C27 C28 C32 179.8(3) . . . . ?
C25 C24 C29 C30 -45.0(6) . . . . ?
C23 C24 C29 C30 135.2(6) . . . . ?
C25 C24 C29 C31 77.0(5) . . . . ?
C23 C24 C29 C31 -102.8(5) . . . . ?
C23 C28 C32 C34 -130.7(5) . . . . ?
C27 C28 C32 C34 49.7(6) . . . . ?
C23 C28 C32 C33 106.5(5) . . . . ?
C27 C28 C32 C33 -73.0(6) . . . . ?
C1 N1 C23' C24' 109.3(3) . . . . ?
Pd1 N1 C23' C24' -79.6(3) . . . . ?
C1 N1 C23' C28' -79.7(3) . . . . ?
Pd1 N1 C23' C28' 91.4(2) . . . . ?
C28' C23' C24' C25' 0.07(14) . . . . ?
N1 C23' C24' C25' 170.5(3) . . . . ?
C28' C23' C24' C29' -179.89(19) . . . . ?
N1 C23' C24' C29' -9.5(3) . . . . ?
C23' C24' C25' C26' 0.07(15) . . . . ?
C29' C24' C25' C26' -180.0(2) . . . . ?
C24' C25' C26' C27' -0.1(3) . . . . ?
C25' C26' C27' C28' 0.0(4) . . . . ?
C26' C27' C28' C23' 0.1(4) . . . . ?
C26' C27' C28' C32' -180.0(3) . . . . ?
C24' C23' C28' C27' -0.2(3) . . . . ?
N1 C23' C28' C27' -171.2(3) . . . . ?
C24' C23' C28' C32' 179.9(2) . . . . ?
N1 C23' C28' C32' 8.9(4) . . . . ?
C25' C24' C29' C31' 88.0(7) . . . . ?
C23' C24' C29' C31' -92.0(7) . . . . ?
C25' C24' C29' C30' -37.1(6) . . . . ?
C23' C24' C29' C30' 142.9(6) . . . . ?
C27' C28' C32' C33' -61.1(7) . . . . ?
C23' C28' C32' C33' 118.7(7) . . . . ?
C27' C28' C32' C34' 63.3(7) . . . . ?
C23' C28' C32' C34' -116.8(7) . . . . ?
C2 N2 C35 C40 -102.0(2) . . . . ?
Pd1 N2 C35 C40 88.4(2) . . . . ?
C2 N2 C35 C36 80.6(2) . . . . ?
Pd1 N2 C35 C36 -89.0(2) . . . . ?
C40 C35 C36 C37 1.7(3) . . . . ?
N2 C35 C36 C37 178.9(2) . . . . ?
C40 C35 C36 C41 -179.3(2) . . . . ?
N2 C35 C36 C41 -2.0(3) . . . . ?
C35 C36 C37 C38 0.3(4) . . . . ?
C41 C36 C37 C38 -178.8(3) . . . . ?
C36 C37 C38 C39 -0.8(4) . . . . ?
C37 C38 C39 C40 -0.6(4) . . . . ?
C38 C39 C40 C35 2.4(4) . . . . ?
C38 C39 C40 C44 -179.9(2) . . . . ?
C36 C35 C40 C39 -3.0(3) . . . . ?
N2 C35 C40 C39 179.8(2) . . . . ?
C36 C35 C40 C44 179.4(2) . . . . ?
N2 C35 C40 C44 2.2(3) . . . . ?
C37 C36 C41 C42 -50.0(3) . . . . ?
C35 C36 C41 C42 130.9(2) . . . . ?
C37 C36 C41 C43 73.1(3) . . . . ?
C35 C36 C41 C43 -105.9(3) . . . . ?
C39 C40 C44 C45 -86.1(3) . . . . ?
C35 C40 C44 C45 91.4(2) . . . . ?
C39 C40 C44 C46 37.6(3) . . . . ?
C35 C40 C44 C46 -144.9(2) . . . . ?
F2 C47 S1 O1 62.2(2) . . . . ?
F3 C47 S1 O1 -57.6(3) . . . . ?
F1 C47 S1 O1 -178.8(3) . . . . ?
F2 C47 S1 O3 -59.8(3) . . . . ?
F3 C47 S1 O3 -179.7(3) . . . . ?
F1 C47 S1 O3 59.2(3) . . . . ?
F2 C47 S1 O2 -179.5(2) . . . . ?
F3 C47 S1 O2 60.7(3) . . . . ?
F1 C47 S1 O2 -60.5(3) . . . . ?
F5 C48 S2 O6 65.7(6) . . . . ?
F4 C48 S2 O6 -61.3(6) . . . . ?
F6 C48 S2 O6 -175.2(4) . . . . ?
F5 C48 S2 O4 -177.3(6) . . . . ?
F4 C48 S2 O4 55.7(6) . . . . ?
F6 C48 S2 O4 -58.2(4) . . . . ?
F5 C48 S2 O5 -54.2(7) . . . . ?
F4 C48 S2 O5 178.7(5) . . . . ?
F6 C48 S2 O5 64.8(5) . . . . ?
F5' C48' S2' O4' 69.0(14) . . . . ?
F6' C48' S2' O4' -168.0(11) . . . . ?
F4' C48' S2' O4' -61.2(17) . . . . ?
F5' C48' S2' O5' -57.0(15) . . . . ?
F6' C48' S2' O5' 65.9(14) . . . . ?
F4' C48' S2' O5' 172.8(15) . . . . ?
F5' C48' S2' O6' -176.1(11) . . . . ?
F6' C48' S2' O6' -53.2(13) . . . . ?
F4' C48' S2' O6' 53.7(16) . . . . ?

_refine_diff_density_max         0.666
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.055



####################################################################### 
# 
# 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_RP_PtBIAN_0m_a_a
_database_code_depnum_ccdc_archive 'CCDC 1923050'
loop_
_audit_author_name
_audit_author_address
'Jarl Ivar van der Vlugt'
;University of Amsterdam
Netherlands
;
_audit_update_record             
;
2019-06-14 deposited with the CCDC.	2019-09-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49.50 H53 Cl3 F6 N4 O6 Pt S2'
_chemical_formula_weight         1279.52

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'
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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   40.579(2)
_cell_length_b                   12.5401(7)
_cell_length_c                   24.3030(13)
_cell_angle_alpha                90
_cell_angle_beta                 121.629(2)
_cell_angle_gamma                90
_cell_volume                     10529.9(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1255
_cell_measurement_theta_min      2.9981
_cell_measurement_theta_max      30.1403

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_F_000             5128
_exptl_transmission_factor_min   0.6731
_exptl_transmission_factor_max   0.7465
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.096
_exptl_absorpt_coefficient_mu    2.969
_shelx_estimated_absorpt_T_min   0.518
_shelx_estimated_absorpt_T_max   0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'Bruker ApexII Triumph monochromator sealed tube'
_diffrn_measurement_method       'Photon 50 CMOS detector'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            197535
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.775
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12102
_reflns_number_gt                10264
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0165P)²+44.8011P] 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         12102
_refine_ls_number_parameters     669
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0551
_refine_ls_wR_factor_gt          0.0517
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.006
_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 0.64790(2) 0.64189(2) 0.59673(2) 0.01258(3) Uani 1 1 d . . . . .
S2 S 0.69857(3) 0.26569(7) 0.78069(4) 0.03359(19) Uani 1 1 d . . . . .
S1 S 0.56033(3) 0.94602(9) 0.42020(5) 0.0492(2) Uani 1 1 d . . . . .
N4 N 0.67173(7) 0.66021(17) 0.54230(11) 0.0165(5) Uani 1 1 d . . . . .
N3 N 0.66594(6) 0.79112(17) 0.63049(11) 0.0154(5) Uani 1 1 d . . . . .
O5 O 0.72323(7) 0.1913(2) 0.77368(12) 0.0401(6) Uani 1 1 d . . . . .
N2 N 0.62693(6) 0.49391(17) 0.56339(10) 0.0134(4) Uani 1 1 d . . . . .
N1 N 0.62432(6) 0.60990(17) 0.65117(10) 0.0131(4) Uani 1 1 d . . . . .
F6 F 0.64074(6) 0.1310(2) 0.72119(12) 0.0609(7) Uani 1 1 d . . . . .
O6 O 0.71623(8) 0.3131(2) 0.84383(12) 0.0460(7) Uani 1 1 d . . . . .
O4 O 0.67686(8) 0.3370(2) 0.72690(12) 0.0480(7) Uani 1 1 d . . . . .
F5 F 0.63687(7) 0.2372(2) 0.78699(12) 0.0662(8) Uani 1 1 d . . . . .
C3 C 0.59133(7) 0.3492(2) 0.58530(13) 0.0163(5) Uani 1 1 d . . . . .
C2 C 0.61174(7) 0.4491(2) 0.59279(12) 0.0141(5) Uani 1 1 d . . . . .
C8 C 0.57977(7) 0.3557(2) 0.63129(13) 0.0166(5) Uani 1 1 d . . . . .
C25 C 0.62384(8) 0.4412(2) 0.50765(13) 0.0160(5) Uani 1 1 d . . . . .
C1 C 0.61105(7) 0.5138(2) 0.64355(13) 0.0147(5) Uani 1 1 d . . . . .
C34 C 0.56224(8) 0.5507(2) 0.43729(14) 0.0232(6) Uani 1 1 d . . . . .
H34 H 0.5759 0.6031 0.4735 0.028 Uiso 1 1 calc R U . . .
C7 C 0.55834(8) 0.2745(2) 0.63858(14) 0.0206(6) Uani 1 1 d . . . . .
C22 C 0.56731(8) 0.7758(2) 0.59451(14) 0.0197(6) Uani 1 1 d . . . . .
H22 H 0.5804 0.7519 0.5714 0.024 Uiso 1 1 calc R U . . .
C30 C 0.59118(8) 0.4646(2) 0.44703(14) 0.0218(6) Uani 1 1 d . . . . .
C9 C 0.59067(8) 0.4514(2) 0.66768(13) 0.0169(6) Uani 1 1 d . . . . .
C46 C 0.70965(8) 0.6407(2) 0.56812(15) 0.0233(6) Uani 1 1 d . . . . .
H46 H 0.7253 0.6240 0.6128 0.028 Uiso 1 1 calc R U . . .
C5 C 0.55984(8) 0.1794(2) 0.55281(15) 0.0240(6) Uani 1 1 d . . . . .
H5 H 0.5528 0.1184 0.5257 0.029 Uiso 1 1 calc R U . . .
C4 C 0.58139(8) 0.2611(2) 0.54599(14) 0.0204(6) Uani 1 1 d . . . . .
H4 H 0.5888 0.2554 0.5150 0.024 Uiso 1 1 calc R U . . .
F4 F 0.67696(8) 0.1065(2) 0.82385(14) 0.0794(9) Uani 1 1 d . . . . .
C31 C 0.68900(9) 0.3504(2) 0.58226(15) 0.0262(6) Uani 1 1 d . . . . .
H31 H 0.6908 0.4077 0.6124 0.031 Uiso 1 1 calc R U . . .
C37 C 0.69897(10) 0.8083(3) 0.68673(15) 0.0301(7) Uani 1 1 d . . . . .
H37 H 0.7146 0.7492 0.7107 0.036 Uiso 1 1 calc R U . . .
C36 C 0.54734(10) 0.6114(3) 0.37370(15) 0.0329(8) Uani 1 1 d . . . . .
H36A H 0.5693 0.6328 0.3699 0.049 Uiso 1 1 calc R U . . .
H36B H 0.5332 0.6750 0.3733 0.049 Uiso 1 1 calc R U . . .
H36C H 0.5300 0.5652 0.3373 0.049 Uiso 1 1 calc R U . . .
C6 C 0.54876(9) 0.1849(2) 0.59734(15) 0.0248(6) Uani 1 1 d . . . . .
H6 H 0.5345 0.1278 0.6005 0.030 Uiso 1 1 calc R U . . .
C10 C 0.58083(8) 0.4669(2) 0.71329(14) 0.0210(6) Uani 1 1 d . . . . .
H10 H 0.5878 0.5306 0.7381 0.025 Uiso 1 1 calc R U . . .
C33 C 0.68716(10) 0.2428(3) 0.61033(18) 0.0353(8) Uani 1 1 d . . . . .
H33A H 0.6640 0.2404 0.6134 0.053 Uiso 1 1 calc R U . . .
H33B H 0.7103 0.2339 0.6535 0.053 Uiso 1 1 calc R U . . .
H33C H 0.6860 0.1852 0.5821 0.053 Uiso 1 1 calc R U . . .
C38 C 0.71083(11) 0.9103(3) 0.71077(17) 0.0402(9) Uani 1 1 d . . . . .
H38 H 0.7343 0.9208 0.7509 0.048 Uiso 1 1 calc R U . . .
C41 C 0.64472(9) 0.8756(2) 0.59594(16) 0.0254(6) Uani 1 1 d . . . . .
H41 H 0.6219 0.8644 0.5549 0.030 Uiso 1 1 calc R U . . .
C18 C 0.59710(8) 0.7719(2) 0.66656(14) 0.0180(6) Uani 1 1 d . . . . .
F2 F 0.53653(9) 0.8621(3) 0.30691(13) 0.0942(11) Uani 1 1 d . . . . .
C12 C 0.54917(9) 0.2920(3) 0.68654(15) 0.0270(7) Uani 1 1 d . . . . .
H12 H 0.5354 0.2390 0.6944 0.032 Uiso 1 1 calc R U . . .
C26 C 0.65261(8) 0.3698(2) 0.51687(14) 0.0216(6) Uani 1 1 d . . . . .
C39 C 0.68875(11) 0.9956(3) 0.67682(18) 0.0373(9) Uani 1 1 d . . . . .
H39 H 0.6963 1.0660 0.6930 0.045 Uiso 1 1 calc R U . . .
C23 C 0.53393(9) 0.6984(3) 0.57674(16) 0.0282(7) Uani 1 1 d . . . . .
H23A H 0.5443 0.6267 0.5920 0.042 Uiso 1 1 calc R U . . .
H23B H 0.5163 0.6973 0.5297 0.042 Uiso 1 1 calc R U . . .
H23C H 0.5198 0.7219 0.5972 0.042 Uiso 1 1 calc R U . . .
C24 C 0.55078(9) 0.8871(2) 0.56958(16) 0.0283(7) Uani 1 1 d . . . . .
H24A H 0.5349 0.8859 0.5223 0.042 Uiso 1 1 calc R U . . .
H24B H 0.5721 0.9380 0.5835 0.042 Uiso 1 1 calc R U . . .
H24C H 0.5348 0.9088 0.5870 0.042 Uiso 1 1 calc R U . . .
C11 C 0.56001(9) 0.3849(2) 0.72206(15) 0.0268(7) Uani 1 1 d . . . . .
H11 H 0.5532 0.3943 0.7537 0.032 Uiso 1 1 calc R U . . .
C45 C 0.72620(10) 0.6446(3) 0.53099(18) 0.0324(7) Uani 1 1 d . . . . .
H45 H 0.7530 0.6300 0.5499 0.039 Uiso 1 1 calc R U . . .
C40 C 0.65535(10) 0.9771(2) 0.61868(19) 0.0347(8) Uani 1 1 d . . . . .
H40 H 0.6395 1.0354 0.5940 0.042 Uiso 1 1 calc R U . . .
C42 C 0.64962(9) 0.6882(3) 0.47960(15) 0.0270(7) Uani 1 1 d . . . . .
H42 H 0.6231 0.7053 0.4620 0.032 Uiso 1 1 calc R U . . .
C27 C 0.64603(10) 0.3131(3) 0.46254(17) 0.0323(8) Uani 1 1 d . . . . .
H27 H 0.6647 0.2626 0.4667 0.039 Uiso 1 1 calc R U . . .
C35 C 0.52796(9) 0.5057(3) 0.43963(17) 0.0321(7) Uani 1 1 d . . . . .
H35A H 0.5144 0.4528 0.4052 0.048 Uiso 1 1 calc R U . . .
H35B H 0.5102 0.5637 0.4336 0.048 Uiso 1 1 calc R U . . .
H35C H 0.5374 0.4718 0.4816 0.048 Uiso 1 1 calc R U . . .
C19 C 0.67586(8) 0.5796(2) 0.79170(13) 0.0203(6) Uani 1 1 d . . . . .
H19 H 0.6614 0.5156 0.7656 0.024 Uiso 1 1 calc R U . . .
C13 C 0.62305(8) 0.6863(2) 0.69485(13) 0.0156(5) Uani 1 1 d . . . . .
O3 O 0.57118(11) 0.8416(3) 0.44751(14) 0.0733(10) Uani 1 1 d . . . . .
C14 C 0.64932(8) 0.6757(2) 0.76164(14) 0.0186(6) Uani 1 1 d . . . . .
C29 C 0.58632(10) 0.4049(3) 0.39499(15) 0.0318(7) Uani 1 1 d . . . . .
H29 H 0.5642 0.4169 0.3532 0.038 Uiso 1 1 calc R U . . .
O1 O 0.58847(10) 1.0276(3) 0.45769(18) 0.0766(10) Uani 1 1 d . . . . .
C32 C 0.72572(10) 0.3556(3) 0.57896(19) 0.0382(8) Uani 1 1 d . . . . .
H32A H 0.7267 0.2934 0.5554 0.057 Uiso 1 1 calc R U . . .
H32B H 0.7486 0.3557 0.6229 0.057 Uiso 1 1 calc R U . . .
H32C H 0.7254 0.4209 0.5565 0.057 Uiso 1 1 calc R U . . .
C43 C 0.66497(11) 0.6924(3) 0.44054(16) 0.0359(8) Uani 1 1 d . . . . .
H43 H 0.6490 0.7106 0.3962 0.043 Uiso 1 1 calc R U . . .
F3 F 0.59562(8) 0.9017(4) 0.35973(15) 0.1128(14) Uani 1 1 d . . . . .
C15 C 0.64993(10) 0.7595(2) 0.80016(15) 0.0261(7) Uani 1 1 d . . . . .
H15 H 0.6677 0.7571 0.8455 0.031 Uiso 1 1 calc R U . . .
C20 C 0.71257(10) 0.5888(3) 0.78953(18) 0.0359(8) Uani 1 1 d . . . . .
H20A H 0.7058 0.5889 0.7444 0.054 Uiso 1 1 calc R U . . .
H20B H 0.7295 0.5280 0.8122 0.054 Uiso 1 1 calc R U . . .
H20C H 0.7260 0.6552 0.8105 0.054 Uiso 1 1 calc R U . . .
C28 C 0.61295(11) 0.3289(3) 0.40299(17) 0.0377(9) Uani 1 1 d . . . . .
H28 H 0.6085 0.2870 0.3671 0.045 Uiso 1 1 calc R U . . .
C44 C 0.70368(11) 0.6699(3) 0.46640(18) 0.0357(9) Uani 1 1 d . . . . .
H44 H 0.7146 0.6718 0.4401 0.043 Uiso 1 1 calc R U . . .
C17 C 0.59899(9) 0.8515(2) 0.70822(15) 0.0269(6) Uani 1 1 d . . . . .
H17 H 0.5819 0.9106 0.6912 0.032 Uiso 1 1 calc R U . . .
C21 C 0.68670(13) 0.5590(3) 0.86137(17) 0.0467(10) Uani 1 1 d . . . . .
H21A H 0.7028 0.6178 0.8890 0.070 Uiso 1 1 calc R U . . .
H21B H 0.7012 0.4920 0.8768 0.070 Uiso 1 1 calc R U . . .
H21C H 0.6631 0.5541 0.8629 0.070 Uiso 1 1 calc R U . . .
C16 C 0.62542(10) 0.8454(2) 0.77397(16) 0.0321(7) Uani 1 1 d . . . . .
H16 H 0.6266 0.9013 0.8014 0.039 Uiso 1 1 calc R U . . .
O2 O 0.52141(10) 0.9738(4) 0.3978(2) 0.1014(14) Uani 1 1 d . . . . .
C48 C 0.66159(11) 0.1804(3) 0.77799(19) 0.0453(10) Uani 1 1 d . . . . .
F1 F 0.55339(14) 1.0233(3) 0.3149(2) 0.1332(16) Uani 1 1 d . . . . .
C47 C 0.56144(12) 0.9353(4) 0.3470(2) 0.0612(13) Uani 1 1 d . . . . .
C49 C 0.82307(11) 0.4905(3) 0.0222(2) 0.0481(10) Uani 1 1 d D . . . .
H49A H 0.8389 0.4368 0.0557 0.058 Uiso 1 1 calc R U . . .
H49B H 0.8405 0.5320 0.0133 0.058 Uiso 1 1 calc R U . . .
Cl1 Cl 0.78811(2) 0.42524(7) -0.04875(4) 0.03401(18) Uani 1 1 d D . . . .
Cl2 Cl 0.80149(4) 0.57605(9) 0.05121(6) 0.0609(3) Uani 1 1 d D . . . .
C50 C 0.4938(3) 0.2309(7) 0.2244(5) 0.073(3) Uani 0.5 1 d D U P A -1
H50A H 0.4731 0.2114 0.1800 0.087 Uiso 0.5 1 calc R U P A -1
H50B H 0.5097 0.1666 0.2452 0.087 Uiso 0.5 1 calc R U P A -1
Cl3 Cl 0.47270(12) 0.2718(3) 0.26764(19) 0.0803(11) Uani 0.5 1 d D U P A -1
Cl4 Cl 0.52290(10) 0.3307(3) 0.22105(15) 0.0534(8) Uani 0.5 1 d D 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
Pt1 N4 2.020(2) . ?
Pt1 N3 2.020(2) . ?
Pt1 N2 2.025(2) . ?
Pt1 N1 2.038(2) . ?
S2 O6 1.438(2) . ?
S2 O4 1.441(3) . ?
S2 O5 1.442(2) . ?
S2 C48 1.816(4) . ?
S1 O2 1.418(3) . ?
S1 O3 1.429(3) . ?
S1 O1 1.445(4) . ?
S1 C47 1.808(5) . ?
N4 C46 1.345(4) . ?
N4 C42 1.348(4) . ?
N3 C37 1.338(4) . ?
N3 C41 1.346(4) . ?
N2 C2 1.292(3) . ?
N2 C25 1.452(3) . ?
N1 C1 1.293(3) . ?
N1 C13 1.451(3) . ?
F6 C48 1.334(4) . ?
F5 C48 1.338(4) . ?
C3 C4 1.375(4) . ?
C3 C8 1.423(4) . ?
C3 C2 1.459(4) . ?
C2 C1 1.489(4) . ?
C8 C7 1.409(4) . ?
C8 C9 1.417(4) . ?
C25 C26 1.393(4) . ?
C25 C30 1.402(4) . ?
C1 C9 1.466(4) . ?
C34 C30 1.519(4) . ?
C34 C35 1.530(4) . ?
C34 C36 1.534(4) . ?
C34 H34 1.0000 . ?
C7 C12 1.414(4) . ?
C7 C6 1.418(4) . ?
C22 C18 1.520(4) . ?
C22 C24 1.530(4) . ?
C22 C23 1.533(4) . ?
C22 H22 1.0000 . ?
C30 C29 1.392(4) . ?
C9 C10 1.375(4) . ?
C46 C45 1.380(4) . ?
C46 H46 0.9500 . ?
C5 C6 1.374(4) . ?
C5 C4 1.413(4) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
F4 C48 1.327(5) . ?
C31 C26 1.518(4) . ?
C31 C33 1.531(4) . ?
C31 C32 1.535(4) . ?
C31 H31 1.0000 . ?
C37 C38 1.384(5) . ?
C37 H37 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C6 H6 0.9500 . ?
C10 C11 1.416(4) . ?
C10 H10 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C38 C39 1.360(5) . ?
C38 H38 0.9500 . ?
C41 C40 1.365(4) . ?
C41 H41 0.9500 . ?
C18 C17 1.394(4) . ?
C18 C13 1.405(4) . ?
F2 C47 1.335(6) . ?
C12 C11 1.377(5) . ?
C12 H12 0.9500 . ?
C26 C27 1.397(4) . ?
C39 C40 1.370(5) . ?
C39 H39 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C11 H11 0.9500 . ?
C45 C44 1.376(5) . ?
C45 H45 0.9500 . ?
C40 H40 0.9500 . ?
C42 C43 1.383(4) . ?
C42 H42 0.9500 . ?
C27 C28 1.378(5) . ?
C27 H27 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C19 C20 1.522(4) . ?
C19 C14 1.524(4) . ?
C19 C21 1.531(4) . ?
C19 H19 1.0000 . ?
C13 C14 1.405(4) . ?
C14 C15 1.400(4) . ?
C29 C28 1.376(5) . ?
C29 H29 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C43 C44 1.381(5) . ?
C43 H43 0.9500 . ?
F3 C47 1.322(5) . ?
C15 C16 1.375(4) . ?
C15 H15 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C28 H28 0.9500 . ?
C44 H44 0.9500 . ?
C17 C16 1.383(5) . ?
C17 H17 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C16 H16 0.9500 . ?
F1 C47 1.291(6) . ?
C49 Cl2 1.750(4) . ?
C49 Cl1 1.758(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 Cl3 1.743(7) . ?
C50 Cl4 1.753(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?

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
N4 Pt1 N3 87.97(8) . . ?
N4 Pt1 N2 95.00(8) . . ?
N3 Pt1 N2 176.45(8) . . ?
N4 Pt1 N1 175.18(9) . . ?
N3 Pt1 N1 96.44(8) . . ?
N2 Pt1 N1 80.66(8) . . ?
O6 S2 O4 115.92(16) . . ?
O6 S2 O5 113.89(15) . . ?
O4 S2 O5 115.22(16) . . ?
O6 S2 C48 102.82(18) . . ?
O4 S2 C48 103.43(18) . . ?
O5 S2 C48 103.09(18) . . ?
O2 S1 O3 114.4(3) . . ?
O2 S1 O1 114.9(3) . . ?
O3 S1 O1 114.0(2) . . ?
O2 S1 C47 103.8(2) . . ?
O3 S1 C47 103.2(2) . . ?
O1 S1 C47 104.7(2) . . ?
C46 N4 C42 119.7(2) . . ?
C46 N4 Pt1 119.83(19) . . ?
C42 N4 Pt1 120.44(19) . . ?
C37 N3 C41 118.8(3) . . ?
C37 N3 Pt1 121.3(2) . . ?
C41 N3 Pt1 119.93(19) . . ?
C2 N2 C25 119.0(2) . . ?
C2 N2 Pt1 113.57(17) . . ?
C25 N2 Pt1 127.07(16) . . ?
C1 N1 C13 123.3(2) . . ?
C1 N1 Pt1 113.11(17) . . ?
C13 N1 Pt1 123.62(16) . . ?
C4 C3 C8 119.6(2) . . ?
C4 C3 C2 135.8(3) . . ?
C8 C3 C2 104.6(2) . . ?
N2 C2 C3 135.1(2) . . ?
N2 C2 C1 116.3(2) . . ?
C3 C2 C1 108.4(2) . . ?
C7 C8 C9 123.0(2) . . ?
C7 C8 C3 122.5(3) . . ?
C9 C8 C3 114.5(2) . . ?
C26 C25 C30 123.7(3) . . ?
C26 C25 N2 119.2(2) . . ?
C30 C25 N2 117.2(2) . . ?
N1 C1 C9 136.1(2) . . ?
N1 C1 C2 116.1(2) . . ?
C9 C1 C2 107.5(2) . . ?
C30 C34 C35 112.1(3) . . ?
C30 C34 C36 111.9(3) . . ?
C35 C34 C36 109.6(3) . . ?
C30 C34 H34 107.7 . . ?
C35 C34 H34 107.7 . . ?
C36 C34 H34 107.7 . . ?
C8 C7 C12 116.0(3) . . ?
C8 C7 C6 116.2(3) . . ?
C12 C7 C6 127.8(3) . . ?
C18 C22 C24 113.8(2) . . ?
C18 C22 C23 110.9(2) . . ?
C24 C22 C23 109.1(2) . . ?
C18 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
C23 C22 H22 107.6 . . ?
C29 C30 C25 116.6(3) . . ?
C29 C30 C34 120.7(3) . . ?
C25 C30 C34 122.7(2) . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 C1 135.3(3) . . ?
C8 C9 C1 105.0(2) . . ?
N4 C46 C45 121.2(3) . . ?
N4 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C6 C5 C4 122.3(3) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C3 C4 C5 118.4(3) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C26 C31 C33 111.1(3) . . ?
C26 C31 C32 112.1(3) . . ?
C33 C31 C32 109.6(3) . . ?
C26 C31 H31 108.0 . . ?
C33 C31 H31 108.0 . . ?
C32 C31 H31 108.0 . . ?
N3 C37 C38 121.4(3) . . ?
N3 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C5 C6 C7 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C9 C10 C11 117.8(3) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
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 119.8(3) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
N3 C41 C40 121.3(3) . . ?
N3 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C17 C18 C13 116.7(3) . . ?
C17 C18 C22 121.4(3) . . ?
C13 C18 C22 121.8(2) . . ?
C11 C12 C7 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C25 C26 C27 116.5(3) . . ?
C25 C26 C31 123.0(2) . . ?
C27 C26 C31 120.5(3) . . ?
C38 C39 C40 118.3(3) . . ?
C38 C39 H39 120.9 . . ?
C40 C39 H39 120.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C12 C11 C10 122.6(3) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C44 C45 C46 119.6(3) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C41 C40 C39 120.4(3) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
N4 C42 C43 120.9(3) . . ?
N4 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C28 C27 C26 121.2(3) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C20 C19 C14 112.5(2) . . ?
C20 C19 C21 109.4(3) . . ?
C14 C19 C21 112.6(2) . . ?
C20 C19 H19 107.4 . . ?
C14 C19 H19 107.4 . . ?
C21 C19 H19 107.4 . . ?
C14 C13 C18 123.9(2) . . ?
C14 C13 N1 119.1(2) . . ?
C18 C13 N1 116.8(2) . . ?
C15 C14 C13 116.0(3) . . ?
C15 C14 C19 120.9(3) . . ?
C13 C14 C19 123.1(2) . . ?
C28 C29 C30 121.2(3) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
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 . . ?
C44 C43 C42 119.6(3) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C16 C15 C14 121.6(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
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 . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C45 C44 C43 118.9(3) . . ?
C45 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
C16 C17 C18 120.9(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C16 C17 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
F4 C48 F6 108.0(4) . . ?
F4 C48 F5 107.3(3) . . ?
F6 C48 F5 107.1(3) . . ?
F4 C48 S2 111.4(3) . . ?
F6 C48 S2 112.0(3) . . ?
F5 C48 S2 110.9(3) . . ?
F1 C47 F3 108.4(4) . . ?
F1 C47 F2 107.0(4) . . ?
F3 C47 F2 104.5(5) . . ?
F1 C47 S1 113.8(4) . . ?
F3 C47 S1 111.0(3) . . ?
F2 C47 S1 111.7(3) . . ?
Cl2 C49 Cl1 111.3(2) . . ?
Cl2 C49 H49A 109.4 . . ?
Cl1 C49 H49A 109.4 . . ?
Cl2 C49 H49B 109.4 . . ?
Cl1 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
Cl3 C50 Cl4 112.0(5) . . ?
Cl3 C50 H50A 109.2 . . ?
Cl4 C50 H50A 109.2 . . ?
Cl3 C50 H50B 109.2 . . ?
Cl4 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?

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
C25 N2 C2 C3 2.2(5) . . . . ?
Pt1 N2 C2 C3 175.8(3) . . . . ?
C25 N2 C2 C1 -171.7(2) . . . . ?
Pt1 N2 C2 C1 2.0(3) . . . . ?
C4 C3 C2 N2 3.2(6) . . . . ?
C8 C3 C2 N2 -175.1(3) . . . . ?
C4 C3 C2 C1 177.4(3) . . . . ?
C8 C3 C2 C1 -0.9(3) . . . . ?
C4 C3 C8 C7 0.1(4) . . . . ?
C2 C3 C8 C7 178.8(2) . . . . ?
C4 C3 C8 C9 -178.2(2) . . . . ?
C2 C3 C8 C9 0.4(3) . . . . ?
C2 N2 C25 C26 -89.8(3) . . . . ?
Pt1 N2 C25 C26 97.4(3) . . . . ?
C2 N2 C25 C30 89.2(3) . . . . ?
Pt1 N2 C25 C30 -83.6(3) . . . . ?
C13 N1 C1 C9 3.6(5) . . . . ?
Pt1 N1 C1 C9 -177.3(3) . . . . ?
C13 N1 C1 C2 175.1(2) . . . . ?
Pt1 N1 C1 C2 -5.8(3) . . . . ?
N2 C2 C1 N1 2.7(4) . . . . ?
C3 C2 C1 N1 -172.8(2) . . . . ?
N2 C2 C1 C9 176.5(2) . . . . ?
C3 C2 C1 C9 1.1(3) . . . . ?
C9 C8 C7 C12 -2.1(4) . . . . ?
C3 C8 C7 C12 179.7(3) . . . . ?
C9 C8 C7 C6 178.3(3) . . . . ?
C3 C8 C7 C6 0.1(4) . . . . ?
C26 C25 C30 C29 5.9(4) . . . . ?
N2 C25 C30 C29 -173.0(3) . . . . ?
C26 C25 C30 C34 -173.8(3) . . . . ?
N2 C25 C30 C34 7.3(4) . . . . ?
C35 C34 C30 C29 86.0(3) . . . . ?
C36 C34 C30 C29 -37.5(4) . . . . ?
C35 C34 C30 C25 -94.2(3) . . . . ?
C36 C34 C30 C25 142.2(3) . . . . ?
C7 C8 C9 C10 1.2(4) . . . . ?
C3 C8 C9 C10 179.6(3) . . . . ?
C7 C8 C9 C1 -178.1(2) . . . . ?
C3 C8 C9 C1 0.2(3) . . . . ?
N1 C1 C9 C10 -7.9(6) . . . . ?
C2 C1 C9 C10 -179.9(3) . . . . ?
N1 C1 C9 C8 171.2(3) . . . . ?
C2 C1 C9 C8 -0.8(3) . . . . ?
C42 N4 C46 C45 -2.6(4) . . . . ?
Pt1 N4 C46 C45 175.0(2) . . . . ?
C8 C3 C4 C5 0.0(4) . . . . ?
C2 C3 C4 C5 -178.1(3) . . . . ?
C6 C5 C4 C3 -0.3(4) . . . . ?
C41 N3 C37 C38 2.3(4) . . . . ?
Pt1 N3 C37 C38 -178.2(3) . . . . ?
C4 C5 C6 C7 0.5(5) . . . . ?
C8 C7 C6 C5 -0.4(4) . . . . ?
C12 C7 C6 C5 -179.9(3) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C1 C9 C10 C11 179.3(3) . . . . ?
N3 C37 C38 C39 -0.2(5) . . . . ?
C37 N3 C41 C40 -3.2(4) . . . . ?
Pt1 N3 C41 C40 177.3(2) . . . . ?
C24 C22 C18 C17 20.7(4) . . . . ?
C23 C22 C18 C17 -102.7(3) . . . . ?
C24 C22 C18 C13 -161.8(3) . . . . ?
C23 C22 C18 C13 74.8(3) . . . . ?
C8 C7 C12 C11 1.7(4) . . . . ?
C6 C7 C12 C11 -178.7(3) . . . . ?
C30 C25 C26 C27 -5.6(4) . . . . ?
N2 C25 C26 C27 173.3(3) . . . . ?
C30 C25 C26 C31 176.1(3) . . . . ?
N2 C25 C26 C31 -5.0(4) . . . . ?
C33 C31 C26 C25 105.6(3) . . . . ?
C32 C31 C26 C25 -131.4(3) . . . . ?
C33 C31 C26 C27 -72.7(4) . . . . ?
C32 C31 C26 C27 50.4(4) . . . . ?
C37 C38 C39 C40 -1.0(5) . . . . ?
C7 C12 C11 C10 -0.4(5) . . . . ?
C9 C10 C11 C12 -0.6(4) . . . . ?
N4 C46 C45 C44 0.6(5) . . . . ?
N3 C41 C40 C39 1.9(5) . . . . ?
C38 C39 C40 C41 0.2(5) . . . . ?
C46 N4 C42 C43 3.1(4) . . . . ?
Pt1 N4 C42 C43 -174.6(2) . . . . ?
C25 C26 C27 C28 1.0(5) . . . . ?
C31 C26 C27 C28 179.3(3) . . . . ?
C17 C18 C13 C14 2.1(4) . . . . ?
C22 C18 C13 C14 -175.6(3) . . . . ?
C17 C18 C13 N1 -173.0(2) . . . . ?
C22 C18 C13 N1 9.3(4) . . . . ?
C1 N1 C13 C14 75.5(3) . . . . ?
Pt1 N1 C13 C14 -103.5(3) . . . . ?
C1 N1 C13 C18 -109.2(3) . . . . ?
Pt1 N1 C13 C18 71.9(3) . . . . ?
C18 C13 C14 C15 -3.1(4) . . . . ?
N1 C13 C14 C15 171.9(2) . . . . ?
C18 C13 C14 C19 176.9(3) . . . . ?
N1 C13 C14 C19 -8.1(4) . . . . ?
C20 C19 C14 C15 -96.9(3) . . . . ?
C21 C19 C14 C15 27.2(4) . . . . ?
C20 C19 C14 C13 83.1(3) . . . . ?
C21 C19 C14 C13 -152.8(3) . . . . ?
C25 C30 C29 C28 -1.6(5) . . . . ?
C34 C30 C29 C28 178.1(3) . . . . ?
N4 C42 C43 C44 -1.5(5) . . . . ?
C13 C14 C15 C16 1.8(4) . . . . ?
C19 C14 C15 C16 -178.2(3) . . . . ?
C30 C29 C28 C27 -2.7(5) . . . . ?
C26 C27 C28 C29 3.0(5) . . . . ?
C46 C45 C44 C43 1.0(5) . . . . ?
C42 C43 C44 C45 -0.6(5) . . . . ?
C13 C18 C17 C16 0.3(4) . . . . ?
C22 C18 C17 C16 178.0(3) . . . . ?
C14 C15 C16 C17 0.4(5) . . . . ?
C18 C17 C16 C15 -1.5(5) . . . . ?
O6 S2 C48 F4 -61.0(3) . . . . ?
O4 S2 C48 F4 178.0(3) . . . . ?
O5 S2 C48 F4 57.7(3) . . . . ?
O6 S2 C48 F6 178.0(3) . . . . ?
O4 S2 C48 F6 57.0(3) . . . . ?
O5 S2 C48 F6 -63.4(3) . . . . ?
O6 S2 C48 F5 58.5(3) . . . . ?
O4 S2 C48 F5 -62.6(3) . . . . ?
O5 S2 C48 F5 177.1(3) . . . . ?
O2 S1 C47 F1 62.1(4) . . . . ?
O3 S1 C47 F1 -178.3(4) . . . . ?
O1 S1 C47 F1 -58.7(4) . . . . ?
O2 S1 C47 F3 -175.3(4) . . . . ?
O3 S1 C47 F3 -55.7(4) . . . . ?
O1 S1 C47 F3 63.9(4) . . . . ?
O2 S1 C47 F2 -59.1(4) . . . . ?
O3 S1 C47 F2 60.5(4) . . . . ?
O1 S1 C47 F2 -179.9(3) . . . . ?

_refine_diff_density_max         1.126
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.093

