# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_6
_database_code_depnum_ccdc_archive 'CCDC 1529879'
_audit_update_record             
;
2017-01-27 deposited with the CCDC.
2017-02-22 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         'C23 H22 Cl N4 P Pt S, C H2 Cl2'
_chemical_formula_sum            'C24 H24 Cl3 N4 P Pt S'
_chemical_formula_weight         732.94

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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_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+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   22.8514(7)
_cell_length_b                   72.360(2)
_cell_length_c                   5.8722(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9709.9(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      29.84

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_F_000             5696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    6.286
_shelx_estimated_absorpt_T_min   0.461
_shelx_estimated_absorpt_T_max   0.815
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_reflns_number            36977
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -92
_diffrn_reflns_limit_k_max       88
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         1.869
_diffrn_reflns_theta_max         26.995
_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             5312
_reflns_number_gt                4817
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.818
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond v.4.03 (Brandenburg, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0027P)²+9.2935P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.004(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5312
_refine_ls_number_parameters     308
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0453
_refine_ls_wR_factor_gt          0.0442
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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 0.1903(3) 0.19771(8) 0.7216(11) 0.0120(14) Uani 1 1 d . . . . .
C2 C 0.1499(3) 0.19872(8) 0.9019(12) 0.0154(14) Uani 1 1 d . . . . .
H2 H 0.1464 0.1885 1.0020 0.018 Uiso 1 1 calc R U . . .
C3 C 0.1150(2) 0.21413(8) 0.9390(14) 0.0143(13) Uani 1 1 d . . . . .
H3 H 0.0887 0.2144 1.0643 0.017 Uiso 1 1 calc R U . . .
C4 C 0.1188(3) 0.22932(9) 0.7897(11) 0.0130(14) Uani 1 1 d . . . . .
C5 C 0.1569(3) 0.22829(8) 0.6045(11) 0.0134(14) Uani 1 1 d . . . . .
C6 C 0.1938(3) 0.21277(9) 0.5668(11) 0.0128(14) Uani 1 1 d . . . . .
C7 C 0.0880(3) 0.24701(8) 0.8042(12) 0.0120(14) Uani 1 1 d . . . . .
C8 C 0.1023(3) 0.25863(10) 0.6198(12) 0.0161(16) Uani 1 1 d . . . . .
C9 C 0.0780(3) 0.27594(9) 0.5953(12) 0.0190(16) Uani 1 1 d . . . . .
H9 H 0.0881 0.2835 0.4692 0.023 Uiso 1 1 calc R U . . .
C10 C 0.0390(3) 0.28202(9) 0.7555(12) 0.0198(16) Uani 1 1 d . . . . .
H10 H 0.0215 0.2938 0.7390 0.024 Uiso 1 1 calc R U . . .
C11 C 0.0247(3) 0.27099(8) 0.9441(16) 0.0217(15) Uani 1 1 d . . . . .
H11 H -0.0016 0.2755 1.0561 0.026 Uiso 1 1 calc R U . . .
C12 C 0.0485(3) 0.25359(8) 0.9677(12) 0.0168(15) Uani 1 1 d . . . . .
H12 H 0.0381 0.2461 1.0942 0.020 Uiso 1 1 calc R U . . .
C13 C 0.2384(3) 0.21179(9) 0.3903(12) 0.0152(15) Uani 1 1 d . . . . .
C14 C 0.2445(3) 0.22283(8) 0.1998(18) 0.0164(14) Uani 1 1 d . . . . .
H14 H 0.2173 0.2325 0.1737 0.020 Uiso 1 1 calc R U . . .
C15 C 0.2895(3) 0.22002(10) 0.0468(12) 0.0211(17) Uani 1 1 d . . . . .
H15 H 0.2937 0.2278 -0.0825 0.025 Uiso 1 1 calc R U . . .
C16 C 0.3285(3) 0.20553(10) 0.0856(12) 0.0207(17) Uani 1 1 d . . . . .
H16 H 0.3597 0.2032 -0.0173 0.025 Uiso 1 1 calc R U . . .
C17 C 0.3210(3) 0.19468(10) 0.2761(12) 0.0194(16) Uani 1 1 d . . . . .
H17 H 0.3473 0.1847 0.3029 0.023 Uiso 1 1 calc R U . . .
C18 C 0.2467(3) 0.13329(8) 0.8272(10) 0.0125(13) Uani 1 1 d . . . . .
H18A H 0.2465 0.1308 0.6613 0.015 Uiso 1 1 calc R U . . .
H18B H 0.2880 0.1333 0.8787 0.015 Uiso 1 1 calc R U . . .
C19 C 0.1370(3) 0.15051(8) 0.8186(11) 0.0133(14) Uani 1 1 d . . . . .
H19A H 0.1118 0.1610 0.8642 0.016 Uiso 1 1 calc R U . . .
H19B H 0.1323 0.1486 0.6526 0.016 Uiso 1 1 calc R U . . .
C20 C 0.2124(3) 0.15482(8) 1.1936(12) 0.0148(13) Uani 1 1 d . . . . .
H20A H 0.2528 0.1553 1.2539 0.018 Uiso 1 1 calc R U . . .
H20B H 0.1907 0.1656 1.2550 0.018 Uiso 1 1 calc R U . . .
C21 C 0.2161(3) 0.12122(8) 1.1930(13) 0.0148(13) Uani 1 1 d . . . . .
H21A H 0.1995 0.1102 1.2683 0.018 Uiso 1 1 calc R U . . .
H21B H 0.2574 0.1224 1.2423 0.018 Uiso 1 1 calc R U . . .
C22 C 0.1529(3) 0.11756(9) 0.8737(11) 0.0142(15) Uani 1 1 d . . . . .
H22A H 0.1515 0.1162 0.7060 0.017 Uiso 1 1 calc R U . . .
H22B H 0.1348 0.1064 0.9410 0.017 Uiso 1 1 calc R U . . .
C23 C 0.1234(2) 0.13622(9) 1.1853(14) 0.0166(13) Uani 1 1 d . . . . .
H23A H 0.1039 0.1257 1.2616 0.020 Uiso 1 1 calc R U . . .
H23B H 0.1021 0.1476 1.2294 0.020 Uiso 1 1 calc R U . . .
C24 C 0.0014(4) 0.32816(11) 1.0175(15) 0.037(2) Uani 1 1 d . . . . .
H24A H 0.0337 0.3261 0.9079 0.045 Uiso 1 1 calc R U . . .
H24B H -0.0049 0.3416 1.0319 0.045 Uiso 1 1 calc R U . . .
N1 N 0.2775(2) 0.19781(6) 0.4250(10) 0.0138(11) Uani 1 1 d . . . . .
N2 N 0.1180(2) 0.13380(7) 0.9391(11) 0.0132(11) Uani 1 1 d . . . . .
N3 N 0.2148(2) 0.11838(6) 0.9453(10) 0.0132(11) Uani 1 1 d . . . . .
N4 N 0.1839(2) 0.13754(8) 1.2707(9) 0.0147(12) Uani 1 1 d . . . . .
P6 P 0.21444(7) 0.15627(2) 0.8806(3) 0.0106(4) Uani 1 1 d . . . . .
S1 S 0.15406(7) 0.24848(2) 0.4396(3) 0.0195(4) Uani 1 1 d . . . . .
Pt1 Pt 0.25435(2) 0.17913(2) 0.68242(6) 0.01179(6) Uani 1 1 d . . . . .
Cl1 Cl 0.34520(7) 0.16256(2) 0.6521(4) 0.0226(4) Uani 1 1 d . . . . .
Cl2 Cl -0.06318(8) 0.31754(2) 0.9137(4) 0.0325(4) Uani 1 1 d . . . . .
Cl3 Cl 0.02109(11) 0.31894(3) 1.2852(4) 0.0516(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.407(9) . ?
C1 C6 1.421(9) . ?
C1 Pt1 2.001(6) . ?
C2 C3 1.388(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.409(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(9) . ?
C4 C7 1.463(8) . ?
C5 C6 1.421(9) . ?
C5 S1 1.753(6) . ?
C6 C13 1.455(9) . ?
C7 C12 1.402(9) . ?
C7 C8 1.409(9) . ?
C8 C9 1.378(9) . ?
C8 S1 1.749(7) . ?
C9 C10 1.368(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.404(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 N1 1.364(8) . ?
C13 C14 1.382(11) . ?
C14 C15 1.379(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(9) . ?
C16 H16 0.9500 . ?
C17 N1 1.344(8) . ?
C17 H17 0.9500 . ?
C18 N3 1.476(8) . ?
C18 P6 1.846(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 N2 1.467(8) . ?
C19 P6 1.853(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N4 1.480(8) . ?
C20 P6 1.842(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N4 1.464(8) . ?
C21 N3 1.470(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N2 1.471(8) . ?
C22 N3 1.476(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N2 1.462(10) . ?
C23 N4 1.475(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 Cl3 1.766(9) . ?
C24 Cl2 1.773(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
N1 Pt1 2.096(6) . ?
P6 Pt1 2.2184(16) . ?
Pt1 Cl1 2.4038(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 118.6(6) . . ?
C2 C1 Pt1 127.0(5) . . ?
C6 C1 Pt1 113.6(5) . . ?
C3 C2 C1 122.5(6) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C2 C3 C4 119.6(6) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 118.8(6) . . ?
C5 C4 C7 113.1(6) . . ?
C3 C4 C7 128.1(6) . . ?
C4 C5 C6 122.2(6) . . ?
C4 C5 S1 111.2(5) . . ?
C6 C5 S1 126.5(5) . . ?
C1 C6 C5 118.2(6) . . ?
C1 C6 C13 117.2(6) . . ?
C5 C6 C13 124.4(6) . . ?
C12 C7 C8 118.2(6) . . ?
C12 C7 C4 130.3(6) . . ?
C8 C7 C4 111.5(6) . . ?
C9 C8 C7 122.0(7) . . ?
C9 C8 S1 126.3(6) . . ?
C7 C8 S1 111.7(5) . . ?
C10 C9 C8 118.9(6) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 120.8(6) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 120.4(7) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C7 119.7(7) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
N1 C13 C14 118.9(6) . . ?
N1 C13 C6 112.8(6) . . ?
C14 C13 C6 128.3(6) . . ?
C15 C14 C13 121.2(6) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 118.7(7) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C17 C16 C15 118.7(7) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
N1 C17 C16 121.7(7) . . ?
N1 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
N3 C18 P6 112.4(4) . . ?
N3 C18 H18A 109.1 . . ?
P6 C18 H18A 109.1 . . ?
N3 C18 H18B 109.1 . . ?
P6 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
N2 C19 P6 111.9(4) . . ?
N2 C19 H19A 109.2 . . ?
P6 C19 H19A 109.2 . . ?
N2 C19 H19B 109.2 . . ?
P6 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
N4 C20 P6 111.4(4) . . ?
N4 C20 H20A 109.4 . . ?
P6 C20 H20A 109.4 . . ?
N4 C20 H20B 109.4 . . ?
P6 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
N4 C21 N3 114.3(5) . . ?
N4 C21 H21A 108.7 . . ?
N3 C21 H21A 108.7 . . ?
N4 C21 H21B 108.7 . . ?
N3 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
N2 C22 N3 114.4(5) . . ?
N2 C22 H22A 108.7 . . ?
N3 C22 H22A 108.7 . . ?
N2 C22 H22B 108.7 . . ?
N3 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
N2 C23 N4 115.1(5) . . ?
N2 C23 H23A 108.5 . . ?
N4 C23 H23A 108.5 . . ?
N2 C23 H23B 108.5 . . ?
N4 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
Cl3 C24 Cl2 110.8(4) . . ?
Cl3 C24 H24A 109.5 . . ?
Cl2 C24 H24A 109.5 . . ?
Cl3 C24 H24B 109.5 . . ?
Cl2 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C17 N1 C13 120.8(6) . . ?
C17 N1 Pt1 123.2(5) . . ?
C13 N1 Pt1 114.9(4) . . ?
C23 N2 C19 110.7(5) . . ?
C23 N2 C22 108.0(5) . . ?
C19 N2 C22 111.8(5) . . ?
C21 N3 C18 110.6(5) . . ?
C21 N3 C22 107.9(5) . . ?
C18 N3 C22 111.6(5) . . ?
C21 N4 C23 108.3(5) . . ?
C21 N4 C20 111.4(5) . . ?
C23 N4 C20 111.3(5) . . ?
C20 P6 C18 97.4(3) . . ?
C20 P6 C19 99.2(3) . . ?
C18 P6 C19 98.4(3) . . ?
C20 P6 Pt1 125.2(2) . . ?
C18 P6 Pt1 114.7(2) . . ?
C19 P6 Pt1 117.2(2) . . ?
C8 S1 C5 92.4(3) . . ?
C1 Pt1 N1 80.4(2) . . ?
C1 Pt1 P6 98.07(18) . . ?
N1 Pt1 P6 164.36(15) . . ?
C1 Pt1 Cl1 167.24(17) . . ?
N1 Pt1 Cl1 92.90(14) . . ?
P6 Pt1 Cl1 91.27(6) . . ?

_refine_diff_density_max         0.935
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.113


_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1529878'
_audit_update_record             
;
2017-01-27 deposited with the CCDC.
2017-02-22 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         '2(C71 H52 Cl N4 P Pt S), 2(C H2 Cl2), C H4 O'
_chemical_formula_sum            'C145 H112 Cl6 N8 O P2 Pt2 S2'
_chemical_formula_weight         2711.36

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.3412(5)
_cell_length_b                   14.7639(5)
_cell_length_c                   16.5461(6)
_cell_angle_alpha                65.2770(10)
_cell_angle_beta                 69.1760(10)
_cell_angle_gamma                82.2040(10)
_cell_volume                     2974.00(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9467
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      31.32

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_F_000             1366
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.765
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.238
_exptl_absorpt_coefficient_mu    2.605
_shelx_estimated_absorpt_T_min   0.241
_shelx_estimated_absorpt_T_max   0.576
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_T_max  0.538
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'


_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_device       
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_reflns_number            79921
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.436
_diffrn_reflns_theta_max         25.999
_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             11686
_reflns_number_gt                10806
_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       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond v.4.03 (Brandenburg, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0463P)²+9.9659P] 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         11686
_refine_ls_number_parameters     753
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0884
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.004
_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 -0.0997(3) -0.1087(3) 1.2133(3) 0.0204(8) Uani 1 1 d . . . . .
C2 C -0.0699(3) -0.1031(3) 1.2830(3) 0.0214(8) Uani 1 1 d . . . . .
H6 H -0.1197 -0.1000 1.3380 0.026 Uiso 1 1 calc R U . . .
C3 C 0.0293(3) -0.1017(3) 1.2748(3) 0.0220(8) Uani 1 1 d . . . . .
H5 H 0.0463 -0.0992 1.3243 0.026 Uiso 1 1 calc R U . . .
C4 C 0.1044(3) -0.1039(3) 1.1944(3) 0.0189(8) Uani 1 1 d . . . . .
C5 C 0.0775(3) -0.1098(3) 1.1228(3) 0.0176(7) Uani 1 1 d . . . . .
C6 C -0.0232(3) -0.1161(3) 1.1325(3) 0.0168(7) Uani 1 1 d . . . . .
C7 C 0.2123(3) -0.0994(3) 1.1714(3) 0.0199(8) Uani 1 1 d . . . . .
C8 C 0.2636(3) -0.0971(3) 1.0816(3) 0.0208(8) Uani 1 1 d . . . . .
C9 C 0.3675(3) -0.0903(3) 1.0430(3) 0.0250(8) Uani 1 1 d . . . . .
H9 H 0.4016 -0.0865 0.9808 0.030 Uiso 1 1 calc R U . . .
C10 C 0.4186(3) -0.0894(3) 1.0994(3) 0.0252(9) Uani 1 1 d . . . . .
H202 H 0.4894 -0.0847 1.0752 0.030 Uiso 1 1 calc R U . . .
C11 C 0.3696(3) -0.0952(3) 1.1900(3) 0.0265(9) Uani 1 1 d . . . . .
H8 H 0.4073 -0.0964 1.2275 0.032 Uiso 1 1 calc R U . . .
C12 C 0.2662(3) -0.0992(3) 1.2271(3) 0.0256(9) Uani 1 1 d . . . . .
H7 H 0.2327 -0.1019 1.2890 0.031 Uiso 1 1 calc R U . . .
C13 C -0.0576(3) -0.1347(3) 1.0668(3) 0.0171(7) Uani 1 1 d . . . . .
C14 C -0.0005(3) -0.1343(3) 0.9789(3) 0.0271(9) Uani 1 1 d . . . . .
H11 H 0.0689 -0.1193 0.9546 0.032 Uiso 1 1 calc R U . . .
C15 C -0.0444(3) -0.1557(4) 0.9269(3) 0.0294(9) Uani 1 1 d . . . . .
H12 H -0.0054 -0.1557 0.8669 0.035 Uiso 1 1 calc R U . . .
C16 C -0.1444(3) -0.1769(3) 0.9622(3) 0.0268(9) Uani 1 1 d . . . . .
H13 H -0.1756 -0.1936 0.9281 0.032 Uiso 1 1 calc R U . . .
C17 C -0.1991(3) -0.1737(3) 1.0485(3) 0.0226(8) Uani 1 1 d . . . . .
H14 H -0.2690 -0.1862 1.0724 0.027 Uiso 1 1 calc R U . . .
C18 C -0.3632(3) -0.1642(3) 1.4473(3) 0.0166(7) Uani 1 1 d . . . . .
C19 C -0.4320(3) -0.1495(3) 1.5253(3) 0.0177(7) Uani 1 1 d . . . . .
H21 H -0.4626 -0.0864 1.5163 0.021 Uiso 1 1 calc R U . . .
C20 C -0.4567(3) -0.2240(3) 1.6150(3) 0.0188(7) Uani 1 1 d . . . . .
H20 H -0.5042 -0.2118 1.6664 0.023 Uiso 1 1 calc R U . . .
C21 C -0.4120(3) -0.3177(3) 1.6305(3) 0.0199(8) Uani 1 1 d . . . . .
C22 C -0.3446(3) -0.3345(3) 1.5527(3) 0.0246(8) Uani 1 1 d . . . . .
H18 H -0.3154 -0.3982 1.5615 0.030 Uiso 1 1 calc R U . . .
C23 C -0.3204(3) -0.2587(3) 1.4632(3) 0.0222(8) Uani 1 1 d . . . . .
H17 H -0.2738 -0.2710 1.4115 0.027 Uiso 1 1 calc R U . . .
C24 C -0.3588(3) -0.4683(3) 1.7418(3) 0.0239(8) Uani 1 1 d . . . . .
C25 C -0.3876(4) -0.5677(3) 1.7826(3) 0.0300(9) Uani 1 1 d . . . . .
H203 H -0.4537 -0.5854 1.7938 0.036 Uiso 1 1 calc R U . . .
C26 C -0.3196(4) -0.6410(3) 1.8069(3) 0.0384(11) Uani 1 1 d . . . . .
H26 H -0.3393 -0.7093 1.8349 0.046 Uiso 1 1 calc R U . . .
C27 C -0.2243(4) -0.6161(4) 1.7909(3) 0.0401(12) Uani 1 1 d . . . . .
H25 H -0.1782 -0.6671 1.8080 0.048 Uiso 1 1 calc R U . . .
C28 C -0.1945(4) -0.5165(4) 1.7498(4) 0.0387(11) Uani 1 1 d . . . . .
H24 H -0.1284 -0.4991 1.7388 0.046 Uiso 1 1 calc R U . . .
C29 C -0.2625(4) -0.4425(3) 1.7249(3) 0.0314(10) Uani 1 1 d . . . . .
H242 H -0.2428 -0.3742 1.6962 0.038 Uiso 1 1 calc R U . . .
C30 C -0.5120(3) -0.3870(3) 1.7998(3) 0.0234(8) Uani 1 1 d . . . . .
C31 C -0.6093(4) -0.3730(4) 1.7991(3) 0.0391(11) Uani 1 1 d . . . . .
H28 H -0.6243 -0.3688 1.7461 0.047 Uiso 1 1 calc R U . . .
C32 C -0.6848(4) -0.3651(4) 1.8766(4) 0.0512(15) Uani 1 1 d . . . . .
H29 H -0.7512 -0.3545 1.8754 0.061 Uiso 1 1 calc R U . . .
C33 C -0.6660(4) -0.3721(4) 1.9538(4) 0.0475(14) Uani 1 1 d . . . . .
H30 H -0.7185 -0.3653 2.0056 0.057 Uiso 1 1 calc R U . . .
C34 C -0.5704(4) -0.3890(3) 1.9562(3) 0.0376(11) Uani 1 1 d . . . . .
H31 H -0.5567 -0.3953 2.0105 0.045 Uiso 1 1 calc R U . . .
C35 C -0.4938(4) -0.3969(3) 1.8801(3) 0.0287(9) Uani 1 1 d . . . . .
H32 H -0.4279 -0.4092 1.8828 0.034 Uiso 1 1 calc R U . . .
C36 C -0.4346(3) -0.0031(3) 1.3069(3) 0.0172(7) Uani 1 1 d . . . . .
C37 C -0.5308(3) -0.0403(3) 1.3606(3) 0.0193(8) Uani 1 1 d . . . . .
H46 H -0.5411 -0.1005 1.4155 0.023 Uiso 1 1 calc R U . . .
C38 C -0.6126(3) 0.0087(3) 1.3356(3) 0.0197(8) Uani 1 1 d . . . . .
H47 H -0.6778 -0.0180 1.3741 0.024 Uiso 1 1 calc R U . . .
C39 C -0.6002(3) 0.0962(3) 1.2551(3) 0.0185(7) Uani 1 1 d . . . . .
C40 C -0.5030(3) 0.1338(3) 1.1998(3) 0.0202(8) Uani 1 1 d . . . . .
H49 H -0.4926 0.1934 1.1443 0.024 Uiso 1 1 calc R U . . .
C41 C -0.4226(3) 0.0848(3) 1.2252(3) 0.0200(8) Uani 1 1 d . . . . .
H50 H -0.3574 0.1112 1.1865 0.024 Uiso 1 1 calc R U . . .
C42 C -0.6736(3) 0.2139(3) 1.1364(3) 0.0205(8) Uani 1 1 d . . . . .
C43 C -0.7238(3) 0.3043(3) 1.1211(3) 0.0258(9) Uani 1 1 d . . . . .
H209 H -0.7655 0.3188 1.1733 0.031 Uiso 1 1 calc R U . . .
C44 C -0.7129(3) 0.3726(3) 1.0305(3) 0.0329(10) Uani 1 1 d . . . . .
H58 H -0.7478 0.4337 1.0208 0.040 Uiso 1 1 calc R U . . .
C45 C -0.6519(3) 0.3531(3) 0.9536(3) 0.0316(10) Uani 1 1 d . . . . .
H59 H -0.6438 0.4008 0.8913 0.038 Uiso 1 1 calc R U . . .
C46 C -0.6023(3) 0.2621(3) 0.9691(3) 0.0253(9) Uani 1 1 d . . . . .
H208 H -0.5596 0.2481 0.9169 0.030 Uiso 1 1 calc R U . . .
C47 C -0.6150(3) 0.1931(3) 1.0592(3) 0.0236(8) Uani 1 1 d . . . . .
H207 H -0.5834 0.1303 1.0689 0.028 Uiso 1 1 calc R U . . .
C48 C -0.7787(3) 0.1352(3) 1.3011(3) 0.0212(8) Uani 1 1 d . . . . .
C49 C -0.8612(3) 0.1046(3) 1.2928(3) 0.0255(9) Uani 1 1 d . . . . .
H56 H -0.8530 0.0864 1.2420 0.031 Uiso 1 1 calc R U . . .
C50 C -0.9542(3) 0.1004(3) 1.3574(3) 0.0312(10) Uani 1 1 d . . . . .
H206 H -1.0101 0.0796 1.3510 0.037 Uiso 1 1 calc R U . . .
C51 C -0.9670(3) 0.1263(3) 1.4317(3) 0.0344(10) Uani 1 1 d . . . . .
H55 H -1.0316 0.1240 1.4759 0.041 Uiso 1 1 calc R U . . .
C52 C -0.8846(3) 0.1558(3) 1.4417(3) 0.0316(10) Uani 1 1 d . . . . .
H54 H -0.8929 0.1728 1.4932 0.038 Uiso 1 1 calc R U . . .
C53 C -0.7907(3) 0.1601(3) 1.3761(3) 0.0262(9) Uani 1 1 d . . . . .
H53 H -0.7345 0.1802 1.3826 0.031 Uiso 1 1 calc R U . . .
C54 C -0.2613(3) 0.0287(3) 1.3355(3) 0.0175(7) Uani 1 1 d . . . . .
C55 C -0.2682(3) 0.0318(3) 1.4204(3) 0.0217(8) Uani 1 1 d . . . . .
H34 H -0.2970 -0.0234 1.4779 0.026 Uiso 1 1 calc R U . . .
C56 C -0.2340(3) 0.1137(3) 1.4226(3) 0.0269(9) Uani 1 1 d . . . . .
H226 H -0.2369 0.1128 1.4812 0.032 Uiso 1 1 calc R U . . .
C57 C -0.1953(3) 0.1977(3) 1.3399(3) 0.0259(9) Uani 1 1 d . . . . .
C58 C -0.1792(3) 0.1908(3) 1.2541(3) 0.0234(8) Uani 1 1 d . . . . .
H36 H -0.1462 0.2438 1.1964 0.028 Uiso 1 1 calc R U . . .
C59 C -0.2111(3) 0.1074(3) 1.2530(3) 0.0213(8) Uani 1 1 d . . . . .
H37 H -0.1983 0.1036 1.1941 0.026 Uiso 1 1 calc R U . . .
C60 C -0.2275(4) 0.3023(4) 1.4286(3) 0.0378(11) Uani 1 1 d . . . . .
C61 C -0.3304(4) 0.2857(4) 1.4716(4) 0.0448(13) Uani 1 1 d . . . . .
H44 H -0.3662 0.2638 1.4444 0.054 Uiso 1 1 calc R U . . .
C62 C -0.3806(5) 0.3005(4) 1.5529(4) 0.0593(18) Uani 1 1 d . . . . .
H263 H -0.4502 0.2869 1.5825 0.071 Uiso 1 1 calc R U . . .
C63 C -0.3296(7) 0.3349(5) 1.5910(5) 0.073(2) Uani 1 1 d . . . . .
H262 H -0.3643 0.3458 1.6469 0.087 Uiso 1 1 calc R U . . .
C64 C -0.2286(7) 0.3538(6) 1.5488(5) 0.075(2) Uani 1 1 d . . . . .
H261 H -0.1942 0.3784 1.5753 0.090 Uiso 1 1 calc R U . . .
C65 C -0.1757(5) 0.3370(5) 1.4666(5) 0.0574(16) Uani 1 1 d . . . . .
H260 H -0.1058 0.3493 1.4378 0.069 Uiso 1 1 calc R U . . .
C66 C -0.1232(4) 0.3682(3) 1.2624(3) 0.0314(10) Uani 1 1 d . . . . .
C67 C -0.1719(4) 0.4576(4) 1.2350(4) 0.0446(12) Uani 1 1 d . . . . .
H39 H -0.2392 0.4631 1.2708 0.054 Uiso 1 1 calc R U . . .
C68 C -0.1232(5) 0.5393(4) 1.1555(4) 0.0550(15) Uani 1 1 d . . . . .
H40 H -0.1568 0.6007 1.1367 0.066 Uiso 1 1 calc R U . . .
C69 C -0.0260(5) 0.5308(5) 1.1042(5) 0.0648(18) Uani 1 1 d . . . . .
H41 H 0.0083 0.5870 1.0506 0.078 Uiso 1 1 calc R U . . .
C70 C 0.0218(5) 0.4417(5) 1.1299(5) 0.072(2) Uani 1 1 d . . . . .
H42 H 0.0884 0.4358 1.0928 0.087 Uiso 1 1 calc R U . . .
C71 C -0.0266(4) 0.3600(4) 1.2099(4) 0.0512(14) Uani 1 1 d . . . . .
H43 H 0.0072 0.2987 1.2281 0.061 Uiso 1 1 calc R U . . .
C72 C 0.0121(6) -0.6327(5) 1.6243(5) 0.070(2) Uani 1 1 d . . . . .
H12A H -0.0486 -0.5917 1.6253 0.084 Uiso 1 1 calc R U . . .
H12B H -0.0095 -0.7033 1.6621 0.084 Uiso 1 1 calc R U . . .
C73 C -0.4144(8) 0.5439(7) 1.3669(6) 0.0394(13) Uani 0.5 1 d . U P . .
H73A H -0.4852 0.5533 1.3973 0.059 Uiso 0.5 1 calc R U P . .
H73B H -0.3740 0.5671 1.3916 0.059 Uiso 0.5 1 calc R U P . .
H73C H -0.4022 0.4730 1.3801 0.059 Uiso 0.5 1 calc R U P . .
Cl1 Cl -0.39366(7) -0.16797(9) 1.22062(8) 0.0294(2) Uani 1 1 d . . . . .
Cl2 Cl 0.07780(15) -0.61765(16) 1.50806(15) 0.0809(6) Uani 1 1 d . . . . .
Cl3 Cl 0.07878(19) -0.60013(17) 1.67677(19) 0.0916(6) Uani 1 1 d . . . . .
N1 N -0.1572(2) -0.1536(2) 1.0996(2) 0.0164(6) Uani 1 1 d . . . . .
N2 N -0.4320(3) -0.3933(2) 1.7214(2) 0.0234(7) Uani 1 1 d . . . . .
N3 N -0.6835(2) 0.1447(3) 1.2298(2) 0.0229(7) Uani 1 1 d . . . . .
N4 N -0.1746(3) 0.2848(3) 1.3452(3) 0.0348(9) Uani 1 1 d . . . . .
O1 O -0.3898(6) 0.5958(5) 1.2744(4) 0.0394(13) Uani 0.5 1 d . U P . .
H1 H -0.4143 0.6529 1.2635 0.059 Uiso 0.5 1 calc R U P . .
P1 P -0.32279(7) -0.06787(7) 1.32982(6) 0.01489(18) Uani 1 1 d . . . . .
Pt1 Pt -0.23767(2) -0.12309(2) 1.21723(2) 0.01565(5) Uani 1 1 d . . . . .
S1 S 0.18380(7) -0.10673(8) 1.02634(7) 0.02105(19) 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 1.401(5) . ?
C1 C6 1.431(5) . ?
C1 Pt1 1.993(4) . ?
C2 C3 1.383(5) . ?
C2 H6 0.9500 . ?
C3 C4 1.393(5) . ?
C3 H5 0.9500 . ?
C4 C5 1.407(5) . ?
C4 C7 1.460(5) . ?
C5 C6 1.407(5) . ?
C5 S1 1.761(4) . ?
C6 C13 1.472(5) . ?
C7 C8 1.392(6) . ?
C7 C12 1.397(6) . ?
C8 C9 1.397(6) . ?
C8 S1 1.750(4) . ?
C9 C10 1.381(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(6) . ?
C10 H202 0.9500 . ?
C11 C12 1.389(6) . ?
C11 H8 0.9500 . ?
C12 H7 0.9500 . ?
C13 N1 1.358(5) . ?
C13 C14 1.390(5) . ?
C14 C15 1.380(6) . ?
C14 H11 0.9500 . ?
C15 C16 1.368(6) . ?
C15 H12 0.9500 . ?
C16 C17 1.382(6) . ?
C16 H13 0.9500 . ?
C17 N1 1.336(5) . ?
C17 H14 0.9500 . ?
C18 C19 1.400(5) . ?
C18 C23 1.402(5) . ?
C18 P1 1.802(4) . ?
C19 C20 1.379(5) . ?
C19 H21 0.9500 . ?
C20 C21 1.404(5) . ?
C20 H20 0.9500 . ?
C21 N2 1.402(5) . ?
C21 C22 1.403(6) . ?
C22 C23 1.386(6) . ?
C22 H18 0.9500 . ?
C23 H17 0.9500 . ?
C24 C29 1.382(6) . ?
C24 C25 1.384(6) . ?
C24 N2 1.437(5) . ?
C25 C26 1.383(7) . ?
C25 H203 0.9500 . ?
C26 C27 1.369(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(7) . ?
C27 H25 0.9500 . ?
C28 C29 1.390(6) . ?
C28 H24 0.9500 . ?
C29 H242 0.9500 . ?
C30 C31 1.386(6) . ?
C30 C35 1.390(6) . ?
C30 N2 1.422(5) . ?
C31 C32 1.391(7) . ?
C31 H28 0.9500 . ?
C32 C33 1.357(9) . ?
C32 H29 0.9500 . ?
C33 C34 1.373(8) . ?
C33 H30 0.9500 . ?
C34 C35 1.382(6) . ?
C34 H31 0.9500 . ?
C35 H32 0.9500 . ?
C36 C37 1.385(5) . ?
C36 C41 1.403(5) . ?
C36 P1 1.829(4) . ?
C37 C38 1.391(5) . ?
C37 H46 0.9500 . ?
C38 C39 1.388(5) . ?
C38 H47 0.9500 . ?
C39 C40 1.402(6) . ?
C39 N3 1.410(5) . ?
C40 C41 1.376(5) . ?
C40 H49 0.9500 . ?
C41 H50 0.9500 . ?
C42 C47 1.387(6) . ?
C42 C43 1.397(6) . ?
C42 N3 1.420(5) . ?
C43 C44 1.378(6) . ?
C43 H209 0.9500 . ?
C44 C45 1.383(7) . ?
C44 H58 0.9500 . ?
C45 C46 1.400(6) . ?
C45 H59 0.9500 . ?
C46 C47 1.372(6) . ?
C46 H208 0.9500 . ?
C47 H207 0.9500 . ?
C48 C53 1.385(6) . ?
C48 C49 1.391(6) . ?
C48 N3 1.430(5) . ?
C49 C50 1.371(6) . ?
C49 H56 0.9500 . ?
C50 C51 1.380(7) . ?
C50 H206 0.9500 . ?
C51 C52 1.397(7) . ?
C51 H55 0.9500 . ?
C52 C53 1.387(6) . ?
C52 H54 0.9500 . ?
C53 H53 0.9500 . ?
C54 C59 1.390(6) . ?
C54 C55 1.392(5) . ?
C54 P1 1.825(4) . ?
C55 C56 1.385(6) . ?
C55 H34 0.9500 . ?
C56 C57 1.394(6) . ?
C56 H226 0.9500 . ?
C57 C58 1.401(6) . ?
C57 N4 1.402(6) . ?
C58 C59 1.379(6) . ?
C58 H36 0.9500 . ?
C59 H37 0.9500 . ?
C60 C65 1.384(8) . ?
C60 C61 1.396(8) . ?
C60 N4 1.430(6) . ?
C61 C62 1.374(8) . ?
C61 H44 0.9500 . ?
C62 C63 1.375(10) . ?
C62 H263 0.9500 . ?
C63 C64 1.374(11) . ?
C63 H262 0.9500 . ?
C64 C65 1.409(9) . ?
C64 H261 0.9500 . ?
C65 H260 0.9500 . ?
C66 C71 1.370(7) . ?
C66 C67 1.381(7) . ?
C66 N4 1.434(6) . ?
C67 C68 1.386(8) . ?
C67 H39 0.9500 . ?
C68 C69 1.370(9) . ?
C68 H40 0.9500 . ?
C69 C70 1.370(9) . ?
C69 H41 0.9500 . ?
C70 C71 1.388(8) . ?
C70 H42 0.9500 . ?
C71 H43 0.9500 . ?
C72 Cl3 1.721(8) . ?
C72 Cl2 1.745(8) . ?
C72 H12A 0.9900 . ?
C72 H12B 0.9900 . ?
C73 O1 1.328(11) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
Cl1 Pt1 2.3935(9) . ?
N1 Pt1 2.077(3) . ?
O1 H1 0.8400 . ?
P1 Pt1 2.2382(9) . ?

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 117.6(4) . . ?
C2 C1 Pt1 128.1(3) . . ?
C6 C1 Pt1 113.9(3) . . ?
C3 C2 C1 122.4(4) . . ?
C3 C2 H6 118.8 . . ?
C1 C2 H6 118.8 . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H5 119.8 . . ?
C4 C3 H5 119.8 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 C7 128.4(4) . . ?
C5 C4 C7 112.7(3) . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 S1 127.8(3) . . ?
C4 C5 S1 111.1(3) . . ?
C5 C6 C1 119.4(3) . . ?
C5 C6 C13 124.7(3) . . ?
C1 C6 C13 115.9(3) . . ?
C8 C7 C12 119.3(4) . . ?
C8 C7 C4 111.8(3) . . ?
C12 C7 C4 128.9(4) . . ?
C7 C8 C9 122.3(4) . . ?
C7 C8 S1 112.5(3) . . ?
C9 C8 S1 125.1(3) . . ?
C10 C9 C8 117.0(4) . . ?
C10 C9 H9 121.5 . . ?
C8 C9 H9 121.5 . . ?
C9 C10 C11 121.8(4) . . ?
C9 C10 H202 119.1 . . ?
C11 C10 H202 119.1 . . ?
C10 C11 C12 121.0(4) . . ?
C10 C11 H8 119.5 . . ?
C12 C11 H8 119.5 . . ?
C11 C12 C7 118.5(4) . . ?
C11 C12 H7 120.7 . . ?
C7 C12 H7 120.7 . . ?
N1 C13 C14 119.4(3) . . ?
N1 C13 C6 113.1(3) . . ?
C14 C13 C6 127.5(3) . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H11 119.9 . . ?
C13 C14 H11 119.9 . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H12 120.2 . . ?
C14 C15 H12 120.2 . . ?
C15 C16 C17 118.5(4) . . ?
C15 C16 H13 120.8 . . ?
C17 C16 H13 120.8 . . ?
N1 C17 C16 122.4(4) . . ?
N1 C17 H14 118.8 . . ?
C16 C17 H14 118.8 . . ?
C19 C18 C23 117.4(3) . . ?
C19 C18 P1 123.9(3) . . ?
C23 C18 P1 118.7(3) . . ?
C20 C19 C18 121.9(3) . . ?
C20 C19 H21 119.1 . . ?
C18 C19 H21 119.1 . . ?
C19 C20 C21 120.3(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
N2 C21 C22 119.8(3) . . ?
N2 C21 C20 121.6(3) . . ?
C22 C21 C20 118.5(3) . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 H18 119.8 . . ?
C21 C22 H18 119.8 . . ?
C22 C23 C18 121.5(4) . . ?
C22 C23 H17 119.3 . . ?
C18 C23 H17 119.3 . . ?
C29 C24 C25 120.2(4) . . ?
C29 C24 N2 121.0(4) . . ?
C25 C24 N2 118.7(4) . . ?
C26 C25 C24 119.6(5) . . ?
C26 C25 H203 120.2 . . ?
C24 C25 H203 120.2 . . ?
C27 C26 C25 120.5(4) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 120.3(4) . . ?
C26 C27 H25 119.9 . . ?
C28 C27 H25 119.9 . . ?
C29 C28 C27 119.4(5) . . ?
C29 C28 H24 120.3 . . ?
C27 C28 H24 120.3 . . ?
C24 C29 C28 119.9(4) . . ?
C24 C29 H242 120.0 . . ?
C28 C29 H242 120.0 . . ?
C31 C30 C35 118.6(4) . . ?
C31 C30 N2 121.5(4) . . ?
C35 C30 N2 120.0(4) . . ?
C30 C31 C32 119.4(5) . . ?
C30 C31 H28 120.3 . . ?
C32 C31 H28 120.3 . . ?
C33 C32 C31 121.8(5) . . ?
C33 C32 H29 119.1 . . ?
C31 C32 H29 119.1 . . ?
C32 C33 C34 119.2(5) . . ?
C32 C33 H30 120.4 . . ?
C34 C33 H30 120.4 . . ?
C33 C34 C35 120.4(5) . . ?
C33 C34 H31 119.8 . . ?
C35 C34 H31 119.8 . . ?
C34 C35 C30 120.7(5) . . ?
C34 C35 H32 119.6 . . ?
C30 C35 H32 119.6 . . ?
C37 C36 C41 117.5(3) . . ?
C37 C36 P1 123.9(3) . . ?
C41 C36 P1 118.3(3) . . ?
C36 C37 C38 121.3(4) . . ?
C36 C37 H46 119.4 . . ?
C38 C37 H46 119.4 . . ?
C39 C38 C37 120.9(4) . . ?
C39 C38 H47 119.5 . . ?
C37 C38 H47 119.5 . . ?
C38 C39 C40 118.2(3) . . ?
C38 C39 N3 120.5(3) . . ?
C40 C39 N3 121.3(3) . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 H49 119.8 . . ?
C39 C40 H49 119.8 . . ?
C40 C41 C36 121.7(4) . . ?
C40 C41 H50 119.2 . . ?
C36 C41 H50 119.2 . . ?
C47 C42 C43 119.0(4) . . ?
C47 C42 N3 121.1(4) . . ?
C43 C42 N3 119.9(4) . . ?
C44 C43 C42 120.2(4) . . ?
C44 C43 H209 119.9 . . ?
C42 C43 H209 119.9 . . ?
C43 C44 C45 120.7(4) . . ?
C43 C44 H58 119.6 . . ?
C45 C44 H58 119.6 . . ?
C44 C45 C46 119.0(4) . . ?
C44 C45 H59 120.5 . . ?
C46 C45 H59 120.5 . . ?
C47 C46 C45 120.3(4) . . ?
C47 C46 H208 119.8 . . ?
C45 C46 H208 119.8 . . ?
C46 C47 C42 120.7(4) . . ?
C46 C47 H207 119.6 . . ?
C42 C47 H207 119.6 . . ?
C53 C48 C49 119.6(4) . . ?
C53 C48 N3 120.8(4) . . ?
C49 C48 N3 119.5(4) . . ?
C50 C49 C48 120.5(4) . . ?
C50 C49 H56 119.8 . . ?
C48 C49 H56 119.8 . . ?
C49 C50 C51 120.3(4) . . ?
C49 C50 H206 119.9 . . ?
C51 C50 H206 119.9 . . ?
C50 C51 C52 119.9(4) . . ?
C50 C51 H55 120.1 . . ?
C52 C51 H55 120.1 . . ?
C53 C52 C51 119.6(4) . . ?
C53 C52 H54 120.2 . . ?
C51 C52 H54 120.2 . . ?
C48 C53 C52 120.1(4) . . ?
C48 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C59 C54 C55 117.2(4) . . ?
C59 C54 P1 120.0(3) . . ?
C55 C54 P1 122.7(3) . . ?
C56 C55 C54 121.2(4) . . ?
C56 C55 H34 119.4 . . ?
C54 C55 H34 119.4 . . ?
C55 C56 C57 120.9(4) . . ?
C55 C56 H226 119.5 . . ?
C57 C56 H226 119.5 . . ?
C56 C57 C58 117.6(4) . . ?
C56 C57 N4 119.7(4) . . ?
C58 C57 N4 122.7(4) . . ?
C59 C58 C57 120.3(4) . . ?
C59 C58 H36 119.9 . . ?
C57 C58 H36 119.9 . . ?
C58 C59 C54 122.0(4) . . ?
C58 C59 H37 119.0 . . ?
C54 C59 H37 119.0 . . ?
C65 C60 C61 119.6(5) . . ?
C65 C60 N4 119.3(5) . . ?
C61 C60 N4 121.1(5) . . ?
C62 C61 C60 121.0(6) . . ?
C62 C61 H44 119.5 . . ?
C60 C61 H44 119.5 . . ?
C61 C62 C63 119.7(7) . . ?
C61 C62 H263 120.1 . . ?
C63 C62 H263 120.1 . . ?
C64 C63 C62 120.4(6) . . ?
C64 C63 H262 119.8 . . ?
C62 C63 H262 119.8 . . ?
C63 C64 C65 120.6(6) . . ?
C63 C64 H261 119.7 . . ?
C65 C64 H261 119.7 . . ?
C60 C65 C64 118.7(7) . . ?
C60 C65 H260 120.6 . . ?
C64 C65 H260 120.6 . . ?
C71 C66 C67 119.7(5) . . ?
C71 C66 N4 120.7(4) . . ?
C67 C66 N4 119.7(4) . . ?
C66 C67 C68 120.5(5) . . ?
C66 C67 H39 119.7 . . ?
C68 C67 H39 119.7 . . ?
C69 C68 C67 119.4(5) . . ?
C69 C68 H40 120.3 . . ?
C67 C68 H40 120.3 . . ?
C70 C69 C68 120.3(5) . . ?
C70 C69 H41 119.8 . . ?
C68 C69 H41 119.8 . . ?
C69 C70 C71 120.3(6) . . ?
C69 C70 H42 119.8 . . ?
C71 C70 H42 119.8 . . ?
C66 C71 C70 119.7(5) . . ?
C66 C71 H43 120.1 . . ?
C70 C71 H43 120.1 . . ?
Cl3 C72 Cl2 114.4(4) . . ?
Cl3 C72 H12A 108.7 . . ?
Cl2 C72 H12A 108.7 . . ?
Cl3 C72 H12B 108.7 . . ?
Cl2 C72 H12B 108.7 . . ?
H12A C72 H12B 107.6 . . ?
O1 C73 H73A 109.5 . . ?
O1 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
O1 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C17 N1 C13 120.0(3) . . ?
C17 N1 Pt1 123.9(3) . . ?
C13 N1 Pt1 115.2(2) . . ?
C21 N2 C30 121.9(3) . . ?
C21 N2 C24 119.8(3) . . ?
C30 N2 C24 116.9(3) . . ?
C39 N3 C42 121.7(3) . . ?
C39 N3 C48 120.0(3) . . ?
C42 N3 C48 117.8(3) . . ?
C57 N4 C60 119.2(4) . . ?
C57 N4 C66 121.5(4) . . ?
C60 N4 C66 117.2(4) . . ?
C73 O1 H1 109.5 . . ?
C18 P1 C54 106.72(17) . . ?
C18 P1 C36 106.96(17) . . ?
C54 P1 C36 101.13(17) . . ?
C18 P1 Pt1 114.41(12) . . ?
C54 P1 Pt1 116.27(12) . . ?
C36 P1 Pt1 110.20(12) . . ?
C1 Pt1 N1 80.66(14) . . ?
C1 Pt1 P1 99.02(12) . . ?
N1 Pt1 P1 171.97(9) . . ?
C1 Pt1 Cl1 169.93(11) . . ?
N1 Pt1 Cl1 93.00(9) . . ?
P1 Pt1 Cl1 88.34(3) . . ?
C8 S1 C5 91.80(18) . . ?

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
C6 C1 C2 C3 1.7(6) . . . . ?
Pt1 C1 C2 C3 174.3(3) . . . . ?
C1 C2 C3 C4 1.4(6) . . . . ?
C2 C3 C4 C5 -1.4(6) . . . . ?
C2 C3 C4 C7 177.6(4) . . . . ?
C3 C4 C5 C6 -1.6(6) . . . . ?
C7 C4 C5 C6 179.2(3) . . . . ?
C3 C4 C5 S1 177.7(3) . . . . ?
C7 C4 C5 S1 -1.5(4) . . . . ?
C4 C5 C6 C1 4.7(5) . . . . ?
S1 C5 C6 C1 -174.5(3) . . . . ?
C4 C5 C6 C13 -172.2(4) . . . . ?
S1 C5 C6 C13 8.6(6) . . . . ?
C2 C1 C6 C5 -4.7(5) . . . . ?
Pt1 C1 C6 C5 -178.3(3) . . . . ?
C2 C1 C6 C13 172.5(3) . . . . ?
Pt1 C1 C6 C13 -1.1(4) . . . . ?
C3 C4 C7 C8 -176.2(4) . . . . ?
C5 C4 C7 C8 2.9(5) . . . . ?
C3 C4 C7 C12 5.3(7) . . . . ?
C5 C4 C7 C12 -175.6(4) . . . . ?
C12 C7 C8 C9 -2.9(6) . . . . ?
C4 C7 C8 C9 178.4(4) . . . . ?
C12 C7 C8 S1 175.7(3) . . . . ?
C4 C7 C8 S1 -3.0(4) . . . . ?
C7 C8 C9 C10 2.2(6) . . . . ?
S1 C8 C9 C10 -176.2(3) . . . . ?
C8 C9 C10 C11 0.2(6) . . . . ?
C9 C10 C11 C12 -1.9(6) . . . . ?
C10 C11 C12 C7 1.3(6) . . . . ?
C8 C7 C12 C11 1.1(6) . . . . ?
C4 C7 C12 C11 179.5(4) . . . . ?
C5 C6 C13 N1 169.8(3) . . . . ?
C1 C6 C13 N1 -7.3(5) . . . . ?
C5 C6 C13 C14 -10.4(6) . . . . ?
C1 C6 C13 C14 172.5(4) . . . . ?
N1 C13 C14 C15 -1.8(6) . . . . ?
C6 C13 C14 C15 178.4(4) . . . . ?
C13 C14 C15 C16 0.2(7) . . . . ?
C14 C15 C16 C17 1.7(7) . . . . ?
C15 C16 C17 N1 -2.1(7) . . . . ?
C23 C18 C19 C20 0.7(6) . . . . ?
P1 C18 C19 C20 -176.4(3) . . . . ?
C18 C19 C20 C21 0.6(6) . . . . ?
C19 C20 C21 N2 177.0(4) . . . . ?
C19 C20 C21 C22 -2.1(6) . . . . ?
N2 C21 C22 C23 -176.7(4) . . . . ?
C20 C21 C22 C23 2.3(6) . . . . ?
C21 C22 C23 C18 -1.1(6) . . . . ?
C19 C18 C23 C22 -0.4(6) . . . . ?
P1 C18 C23 C22 176.8(3) . . . . ?
C29 C24 C25 C26 0.5(7) . . . . ?
N2 C24 C25 C26 -177.0(4) . . . . ?
C24 C25 C26 C27 0.0(7) . . . . ?
C25 C26 C27 C28 -0.1(8) . . . . ?
C26 C27 C28 C29 -0.1(8) . . . . ?
C25 C24 C29 C28 -0.7(7) . . . . ?
N2 C24 C29 C28 176.7(4) . . . . ?
C27 C28 C29 C24 0.5(7) . . . . ?
C35 C30 C31 C32 2.6(7) . . . . ?
N2 C30 C31 C32 -178.6(4) . . . . ?
C30 C31 C32 C33 -0.9(8) . . . . ?
C31 C32 C33 C34 -1.1(8) . . . . ?
C32 C33 C34 C35 1.2(7) . . . . ?
C33 C34 C35 C30 0.6(7) . . . . ?
C31 C30 C35 C34 -2.5(6) . . . . ?
N2 C30 C35 C34 178.7(4) . . . . ?
C41 C36 C37 C38 -1.3(6) . . . . ?
P1 C36 C37 C38 -175.1(3) . . . . ?
C36 C37 C38 C39 0.8(6) . . . . ?
C37 C38 C39 C40 0.0(6) . . . . ?
C37 C38 C39 N3 179.3(4) . . . . ?
C38 C39 C40 C41 -0.2(6) . . . . ?
N3 C39 C40 C41 -179.4(4) . . . . ?
C39 C40 C41 C36 -0.4(6) . . . . ?
C37 C36 C41 C40 1.2(6) . . . . ?
P1 C36 C41 C40 175.3(3) . . . . ?
C47 C42 C43 C44 -1.7(6) . . . . ?
N3 C42 C43 C44 178.7(4) . . . . ?
C42 C43 C44 C45 -0.5(7) . . . . ?
C43 C44 C45 C46 1.0(7) . . . . ?
C44 C45 C46 C47 0.7(7) . . . . ?
C45 C46 C47 C42 -2.9(6) . . . . ?
C43 C42 C47 C46 3.3(6) . . . . ?
N3 C42 C47 C46 -177.1(4) . . . . ?
C53 C48 C49 C50 1.0(6) . . . . ?
N3 C48 C49 C50 -176.3(4) . . . . ?
C48 C49 C50 C51 -0.2(6) . . . . ?
C49 C50 C51 C52 -0.7(7) . . . . ?
C50 C51 C52 C53 0.9(7) . . . . ?
C49 C48 C53 C52 -0.9(6) . . . . ?
N3 C48 C53 C52 176.4(4) . . . . ?
C51 C52 C53 C48 -0.1(7) . . . . ?
C59 C54 C55 C56 5.3(6) . . . . ?
P1 C54 C55 C56 -169.9(3) . . . . ?
C54 C55 C56 C57 2.8(7) . . . . ?
C55 C56 C57 C58 -8.9(6) . . . . ?
C55 C56 C57 N4 170.8(4) . . . . ?
C56 C57 C58 C59 7.0(6) . . . . ?
N4 C57 C58 C59 -172.7(4) . . . . ?
C57 C58 C59 C54 1.2(6) . . . . ?
C55 C54 C59 C58 -7.3(6) . . . . ?
P1 C54 C59 C58 168.1(3) . . . . ?
C65 C60 C61 C62 -2.0(8) . . . . ?
N4 C60 C61 C62 178.6(5) . . . . ?
C60 C61 C62 C63 2.0(9) . . . . ?
C61 C62 C63 C64 -0.6(11) . . . . ?
C62 C63 C64 C65 -0.8(11) . . . . ?
C61 C60 C65 C64 0.6(9) . . . . ?
N4 C60 C65 C64 -179.9(6) . . . . ?
C63 C64 C65 C60 0.7(11) . . . . ?
C71 C66 C67 C68 -0.9(8) . . . . ?
N4 C66 C67 C68 179.6(5) . . . . ?
C66 C67 C68 C69 -0.1(10) . . . . ?
C67 C68 C69 C70 1.6(11) . . . . ?
C68 C69 C70 C71 -2.1(13) . . . . ?
C67 C66 C71 C70 0.4(9) . . . . ?
N4 C66 C71 C70 179.9(6) . . . . ?
C69 C70 C71 C66 1.1(12) . . . . ?
C16 C17 N1 C13 0.5(6) . . . . ?
C16 C17 N1 Pt1 168.8(3) . . . . ?
C14 C13 N1 C17 1.5(6) . . . . ?
C6 C13 N1 C17 -178.8(3) . . . . ?
C14 C13 N1 Pt1 -167.8(3) . . . . ?
C6 C13 N1 Pt1 12.0(4) . . . . ?
C22 C21 N2 C30 -168.5(4) . . . . ?
C20 C21 N2 C30 12.5(6) . . . . ?
C22 C21 N2 C24 25.7(6) . . . . ?
C20 C21 N2 C24 -153.3(4) . . . . ?
C31 C30 N2 C21 55.9(6) . . . . ?
C35 C30 N2 C21 -125.4(4) . . . . ?
C31 C30 N2 C24 -138.0(4) . . . . ?
C35 C30 N2 C24 40.8(5) . . . . ?
C29 C24 N2 C21 55.0(6) . . . . ?
C25 C24 N2 C21 -127.6(4) . . . . ?
C29 C24 N2 C30 -111.5(5) . . . . ?
C25 C24 N2 C30 66.0(5) . . . . ?
C38 C39 N3 C42 -159.9(4) . . . . ?
C40 C39 N3 C42 19.3(6) . . . . ?
C38 C39 N3 C48 28.4(6) . . . . ?
C40 C39 N3 C48 -152.3(4) . . . . ?
C47 C42 N3 C39 45.5(5) . . . . ?
C43 C42 N3 C39 -134.9(4) . . . . ?
C47 C42 N3 C48 -142.7(4) . . . . ?
C43 C42 N3 C48 36.9(5) . . . . ?
C53 C48 N3 C39 55.6(5) . . . . ?
C49 C48 N3 C39 -127.2(4) . . . . ?
C53 C48 N3 C42 -116.4(4) . . . . ?
C49 C48 N3 C42 60.8(5) . . . . ?
C56 C57 N4 C60 -25.0(7) . . . . ?
C58 C57 N4 C60 154.7(4) . . . . ?
C56 C57 N4 C66 171.9(4) . . . . ?
C58 C57 N4 C66 -8.4(7) . . . . ?
C65 C60 N4 C57 136.3(5) . . . . ?
C61 C60 N4 C57 -44.2(7) . . . . ?
C65 C60 N4 C66 -59.9(7) . . . . ?
C61 C60 N4 C66 119.5(5) . . . . ?
C71 C66 N4 C57 -64.1(7) . . . . ?
C67 C66 N4 C57 115.4(5) . . . . ?
C71 C66 N4 C60 132.6(6) . . . . ?
C67 C66 N4 C60 -48.0(6) . . . . ?
C19 C18 P1 C54 61.9(4) . . . . ?
C23 C18 P1 C54 -115.1(3) . . . . ?
C19 C18 P1 C36 -45.7(4) . . . . ?
C23 C18 P1 C36 137.3(3) . . . . ?
C19 C18 P1 Pt1 -168.0(3) . . . . ?
C23 C18 P1 Pt1 15.0(3) . . . . ?
C59 C54 P1 C18 172.0(3) . . . . ?
C55 C54 P1 C18 -12.9(4) . . . . ?
C59 C54 P1 C36 -76.3(3) . . . . ?
C55 C54 P1 C36 98.8(3) . . . . ?
C59 C54 P1 Pt1 43.0(3) . . . . ?
C55 C54 P1 Pt1 -141.9(3) . . . . ?
C37 C36 P1 C18 -15.4(4) . . . . ?
C41 C36 P1 C18 170.9(3) . . . . ?
C37 C36 P1 C54 -126.9(3) . . . . ?
C41 C36 P1 C54 59.4(3) . . . . ?
C37 C36 P1 Pt1 109.5(3) . . . . ?
C41 C36 P1 Pt1 -64.2(3) . . . . ?
C7 C8 S1 C5 1.9(3) . . . . ?
C9 C8 S1 C5 -179.6(4) . . . . ?
C6 C5 S1 C8 179.1(4) . . . . ?
C4 C5 S1 C8 -0.2(3) . . . . ?

_refine_diff_density_max         2.689
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.118


_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1529882'
_audit_update_record             
;
2017-01-27 deposited with the CCDC.
2017-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C29 H18 N3 Pt S'
_chemical_formula_sum            'C61 H30 B F24 N3 Pt S'
_chemical_formula_weight         1498.84

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.7875(7)
_cell_length_b                   16.9299(12)
_cell_length_c                   18.1399(12)
_cell_angle_alpha                109.001(2)
_cell_angle_beta                 91.579(2)
_cell_angle_gamma                106.545(2)
_cell_volume                     2700.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      26.04

_exptl_crystal_description       orange
_exptl_crystal_colour            block
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_F_000             1464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    2.767
_shelx_estimated_absorpt_T_min   0.695
_shelx_estimated_absorpt_T_max   0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'



_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_reflns_number            84786
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.084
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             10116
_reflns_number_gt                8725
_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       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond v.4.03 (Brandenburg, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0230P)²+9.1109P] 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         10116
_refine_ls_number_parameters     848
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.0761
_refine_ls_wR_factor_gt          0.0731
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.004
_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 0.7227(5) 0.4896(3) 0.4801(3) 0.0195(10) Uani 1 1 d . . . . .
C2 C 0.6874(5) 0.4317(3) 0.4028(3) 0.0208(10) Uani 1 1 d . . . . .
H2 H 0.6210 0.4393 0.3686 0.025 Uiso 1 1 calc R U . . .
C3 C 0.7447(5) 0.3634(3) 0.3735(3) 0.0222(10) Uani 1 1 d . . . . .
H3 H 0.7202 0.3265 0.3198 0.027 Uiso 1 1 calc R U . . .
C4 C 0.8388(5) 0.3492(3) 0.4235(3) 0.0201(10) Uani 1 1 d . . . . .
C5 C 0.8705(4) 0.4032(3) 0.5025(3) 0.0197(10) Uani 1 1 d . . . . .
C6 C 0.8138(4) 0.4737(3) 0.5316(3) 0.0171(10) Uani 1 1 d . . . . .
C7 C 0.9004(5) 0.2780(3) 0.4054(3) 0.0224(10) Uani 1 1 d . . . . .
C12 C 0.8885(5) 0.2093(3) 0.3354(3) 0.0316(12) Uani 1 1 d . . . . .
H8 H 0.8378 0.2065 0.2888 0.038 Uiso 1 1 calc R U . . .
C11 C 0.9502(6) 0.1455(3) 0.3337(3) 0.0347(13) Uani 1 1 d . . . . .
H9 H 0.9408 0.0985 0.2857 0.042 Uiso 1 1 calc R U . . .
C10 C 1.0260(5) 0.1483(3) 0.4009(3) 0.0321(12) Uani 1 1 d . . . . .
H10 H 1.0678 0.1034 0.3983 0.039 Uiso 1 1 calc R U . . .
C9 C 1.0409(5) 0.2156(3) 0.4709(3) 0.0275(11) Uani 1 1 d . . . . .
H11 H 1.0930 0.2182 0.5171 0.033 Uiso 1 1 calc R U . . .
C8 C 0.9776(5) 0.2800(3) 0.4726(3) 0.0215(10) Uani 1 1 d . . . . .
C13 C 0.8253(5) 0.5258(3) 0.6145(3) 0.0203(10) Uani 1 1 d . . . . .
C14 C 0.9049(5) 0.5239(3) 0.6784(3) 0.0263(11) Uani 1 1 d . . . . .
H14 H 0.9731 0.4927 0.6696 0.032 Uiso 1 1 calc R U . . .
C15 C 0.8851(6) 0.5671(3) 0.7544(3) 0.0335(13) Uani 1 1 d . . . . .
H15 H 0.9411 0.5672 0.7981 0.040 Uiso 1 1 calc R U . . .
C16 C 0.7829(6) 0.6099(3) 0.7657(3) 0.0321(12) Uani 1 1 d . . . . .
H16 H 0.7614 0.6359 0.8171 0.039 Uiso 1 1 calc R U . . .
C17 C 0.7128(5) 0.6144(3) 0.7013(3) 0.0271(11) Uani 1 1 d . . . . .
H17 H 0.6441 0.6452 0.7093 0.032 Uiso 1 1 calc R U . . .
C18 C 0.6108(5) 0.5872(3) 0.3621(3) 0.0248(11) Uani 1 1 d . . . . .
H18 H 0.6755 0.5537 0.3489 0.030 Uiso 1 1 calc R U . . .
C19 C 0.5367(6) 0.5995(3) 0.3016(3) 0.0309(12) Uani 1 1 d . . . . .
H19 H 0.5497 0.5734 0.2485 0.037 Uiso 1 1 calc R U . . .
C20 C 0.4462(5) 0.6490(3) 0.3192(3) 0.0295(12) Uani 1 1 d . . . . .
H20 H 0.3907 0.6543 0.2783 0.035 Uiso 1 1 calc R U . . .
C21 C 0.4356(5) 0.6920(3) 0.3980(3) 0.0258(11) Uani 1 1 d . . . . .
C22 C 0.5136(4) 0.6773(3) 0.4553(3) 0.0196(10) Uani 1 1 d . . . . .
C23 C 0.3563(5) 0.7524(3) 0.4234(3) 0.0282(12) Uani 1 1 d . . . . .
H23 H 0.2947 0.7584 0.3855 0.034 Uiso 1 1 calc R U . . .
C24 C 0.3665(5) 0.8014(3) 0.5000(3) 0.0291(12) Uani 1 1 d . . . . .
H24 H 0.3135 0.8419 0.5151 0.035 Uiso 1 1 calc R U . . .
C25 C 0.5245(5) 0.7275(3) 0.5359(3) 0.0210(10) Uani 1 1 d . . . . .
C26 C 0.4565(5) 0.7929(3) 0.5587(3) 0.0249(11) Uani 1 1 d . . . . .
C27 C 0.4860(5) 0.8477(3) 0.6375(3) 0.0320(12) Uani 1 1 d . . . . .
H27 H 0.4386 0.8908 0.6567 0.038 Uiso 1 1 calc R U . . .
C28 C 0.5836(5) 0.8386(3) 0.6865(3) 0.0328(12) Uani 1 1 d . . . . .
H28 H 0.6095 0.8780 0.7393 0.039 Uiso 1 1 calc R U . . .
C29 C 0.6455(5) 0.7720(3) 0.6596(3) 0.0285(12) Uani 1 1 d . . . . .
H29 H 0.7143 0.7674 0.6947 0.034 Uiso 1 1 calc R U . . .
C30 C 0.4348(4) 0.2554(3) 0.9295(2) 0.0152(9) Uani 1 1 d . . . . .
C31 C 0.5146(4) 0.3278(3) 0.9116(3) 0.0179(9) Uani 1 1 d . . . . .
H31 H 0.5050 0.3257 0.8587 0.022 Uiso 1 1 calc R U . . .
C32 C 0.6070(4) 0.4025(3) 0.9676(3) 0.0192(10) Uani 1 1 d . . . . .
C33 C 0.6252(5) 0.4074(3) 1.0451(3) 0.0194(10) Uani 1 1 d . . . . .
H33 H 0.6882 0.4585 1.0840 0.023 Uiso 1 1 calc R U . . .
C34 C 0.5496(4) 0.3361(3) 1.0646(3) 0.0173(9) Uani 1 1 d . . . . .
C35 C 0.4558(4) 0.2614(3) 1.0078(2) 0.0162(9) Uani 1 1 d . . . . .
H35 H 0.4049 0.2134 1.0227 0.019 Uiso 1 1 calc R U . . .
C36 C 0.6875(5) 0.4779(3) 0.9446(3) 0.0261(11) Uani 1 1 d . . . . .
C37 C 0.5734(5) 0.3410(3) 1.1478(3) 0.0245(11) Uani 1 1 d . . . . .
C38 C 0.1853(4) 0.2253(3) 0.8628(2) 0.0157(9) Uani 1 1 d . . . . .
C39 C 0.1645(5) 0.2663(3) 0.8097(3) 0.0192(10) Uani 1 1 d . . . . .
H39 H 0.2185 0.2617 0.7666 0.023 Uiso 1 1 calc R U . . .
C40 C 0.0675(5) 0.3136(3) 0.8178(3) 0.0202(10) Uani 1 1 d . . . . .
C41 C -0.0122(5) 0.3224(3) 0.8796(3) 0.0224(10) Uani 1 1 d . . . . .
H41 H -0.0796 0.3539 0.8848 0.027 Uiso 1 1 calc R U . . .
C42 C 0.0084(4) 0.2839(3) 0.9343(3) 0.0198(10) Uani 1 1 d . . . . .
C43 C 0.1043(4) 0.2365(3) 0.9254(3) 0.0176(9) Uani 1 1 d . . . . .
H43 H 0.1156 0.2105 0.9634 0.021 Uiso 1 1 calc R U . . .
C44 C 0.0508(5) 0.3553(3) 0.7597(3) 0.0280(11) Uani 1 1 d . . . . .
C45 C -0.0777(5) 0.2927(3) 1.0013(3) 0.0297(12) Uani 1 1 d . . . . .
C46 C 0.2506(4) 0.0859(3) 0.8795(2) 0.0157(9) Uani 1 1 d . . . . .
C47 C 0.1053(5) 0.0401(3) 0.8743(2) 0.0170(9) Uani 1 1 d . . . . .
H47 H 0.0351 0.0661 0.8654 0.020 Uiso 1 1 calc R U . . .
C48 C 0.0600(5) -0.0424(3) 0.8815(3) 0.0196(10) Uani 1 1 d . . . . .
C49 C 0.1584(5) -0.0837(3) 0.8917(3) 0.0225(10) Uani 1 1 d . . . . .
H49 H 0.1279 -0.1404 0.8961 0.027 Uiso 1 1 calc R U . . .
C50 C 0.3020(5) -0.0404(3) 0.8952(3) 0.0212(10) Uani 1 1 d . . . . .
C51 C 0.3468(5) 0.0429(3) 0.8910(2) 0.0186(10) Uani 1 1 d . . . . .
H51 H 0.4470 0.0720 0.8961 0.022 Uiso 1 1 calc R U . . .
C52 C -0.0968(5) -0.0880(3) 0.8779(3) 0.0301(12) Uani 1 1 d . . . . .
C53 C 0.4076(6) -0.0886(3) 0.8971(3) 0.0322(12) Uani 1 1 d . . . . .
C54 C 0.3726(5) 0.1482(3) 0.7778(2) 0.0167(9) Uani 1 1 d . . . . .
C55 C 0.2864(5) 0.1147(3) 0.7054(3) 0.0199(10) Uani 1 1 d . . . . .
H55 H 0.1893 0.1147 0.7040 0.024 Uiso 1 1 calc R U . . .
C56 C 0.3388(5) 0.0811(3) 0.6349(3) 0.0234(11) Uani 1 1 d . . . . .
C57 C 0.4767(5) 0.0753(3) 0.6353(3) 0.0241(11) Uani 1 1 d . . . . .
H57 H 0.5110 0.0502 0.5874 0.029 Uiso 1 1 calc R U . . .
C58 C 0.5642(5) 0.1068(3) 0.7066(3) 0.0199(10) Uani 1 1 d . . . . .
C59 C 0.5132(5) 0.1443(3) 0.7757(3) 0.0184(10) Uani 1 1 d . . . . .
H59 H 0.5764 0.1683 0.8236 0.022 Uiso 1 1 calc R U . . .
C60 C 0.2470(6) 0.0531(3) 0.5589(3) 0.0309(12) Uani 1 1 d . . . . .
C61 C 0.7125(5) 0.1004(3) 0.7078(3) 0.0258(11) Uani 1 1 d . . . . .
B1 B 0.3097(5) 0.1779(3) 0.8620(3) 0.0175(11) Uani 1 1 d . . . . .
F1 F -0.1810(5) -0.0538(4) 0.8492(5) 0.073(2) Uani 0.734(9) 1 d . U P A 1
F2 F -0.1329(6) -0.0964(5) 0.9432(3) 0.067(2) Uani 0.734(9) 1 d . U P A 1
F3 F -0.1357(5) -0.1722(3) 0.8263(3) 0.0510(17) Uani 0.734(9) 1 d . U P A 1
F1A F -0.1618(11) -0.0313(8) 0.9266(9) 0.040(4) Uani 0.266(9) 1 d . U P A 2
F3A F -0.1683(13) -0.1146(13) 0.8145(7) 0.053(5) Uani 0.266(9) 1 d . U P A 2
F2A F -0.1247(16) -0.1505(12) 0.9092(13) 0.063(5) Uani 0.266(9) 1 d . U P A 2
F4 F 0.3839(3) -0.1331(2) 0.94612(19) 0.0434(8) Uani 1 1 d . . . . .
F5 F 0.4013(4) -0.1482(2) 0.8259(2) 0.0552(9) Uani 1 1 d . . . . .
F6 F 0.5436(3) -0.0373(2) 0.9162(2) 0.0511(9) Uani 1 1 d . . . . .
F7 F 0.2835(4) 0.1109(2) 0.52244(19) 0.0527(9) Uani 1 1 d . . . . .
F8 F 0.1090(4) 0.0430(3) 0.56541(19) 0.0630(11) Uani 1 1 d . . . . .
F9 F 0.2494(5) -0.0234(2) 0.5086(2) 0.0758(13) Uani 1 1 d . . . . .
F10 F 0.7696(4) 0.1059(3) 0.7769(2) 0.0708(12) Uani 1 1 d . . . . .
F11 F 0.8052(3) 0.1629(2) 0.6895(2) 0.0629(11) Uani 1 1 d . . . . .
F12 F 0.7223(3) 0.0259(2) 0.6583(2) 0.0624(11) Uani 1 1 d . . . . .
F13 F 0.6994(3) 0.3316(2) 1.16613(16) 0.0385(7) Uani 1 1 d . . . . .
F14 F 0.5742(4) 0.41925(18) 1.19959(16) 0.0410(8) Uani 1 1 d . . . . .
F15 F 0.4717(3) 0.28039(17) 1.16503(15) 0.0296(6) Uani 1 1 d . . . . .
F16 F 0.8093(5) 0.4736(3) 0.9228(4) 0.1067(18) Uani 1 1 d . U . . .
F17 F 0.7103(4) 0.55492(19) 1.0001(2) 0.0614(11) Uani 1 1 d . . . . .
F18 F 0.6142(4) 0.4862(2) 0.8859(2) 0.0718(12) Uani 1 1 d . . . . .
F19 F 0.1445(4) 0.4354(2) 0.7764(2) 0.0593(10) Uani 1 1 d . . . . .
F20 F 0.0731(4) 0.3095(2) 0.68730(18) 0.0473(8) Uani 1 1 d . . . . .
F21 F -0.0800(3) 0.3628(2) 0.74992(18) 0.0419(8) Uani 1 1 d . . . . .
F22 F -0.0276(4) 0.2705(2) 1.05837(18) 0.0500(9) Uani 1 1 d . . . . .
F23 F -0.2145(3) 0.2436(2) 0.9791(2) 0.0526(9) Uani 1 1 d . . . . .
F24 F -0.0800(3) 0.37488(19) 1.03608(19) 0.0422(8) Uani 1 1 d . . . . .
N1 N 0.7375(4) 0.5771(2) 0.6275(2) 0.0206(9) Uani 1 1 d . . . . .
N3 N 0.6126(4) 0.7143(2) 0.5866(2) 0.0224(9) Uani 1 1 d . . . . .
N2 N 0.5941(4) 0.6202(2) 0.4366(2) 0.0205(9) Uani 1 1 d . . . . .
Pt1 Pt 0.66660(2) 0.59724(2) 0.53201(2) 0.01801(6) Uani 1 1 d . . . . .
S1 S 0.97819(12) 0.36817(8) 0.55552(7) 0.0218(3) 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 1.389(6) . ?
C1 C6 1.413(6) . ?
C1 Pt1 1.997(5) . ?
C2 C3 1.387(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(6) . ?
C4 C7 1.446(6) . ?
C5 C6 1.413(6) . ?
C5 S1 1.749(4) . ?
C6 C13 1.457(6) . ?
C7 C12 1.390(7) . ?
C7 C8 1.402(6) . ?
C12 C11 1.372(7) . ?
C12 H8 0.9500 . ?
C11 C10 1.389(7) . ?
C11 H9 0.9500 . ?
C10 C9 1.374(7) . ?
C10 H10 0.9500 . ?
C9 C8 1.391(6) . ?
C9 H11 0.9500 . ?
C8 S1 1.740(5) . ?
C13 N1 1.360(6) . ?
C13 C14 1.392(6) . ?
C14 C15 1.384(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(7) . ?
C16 H16 0.9500 . ?
C17 N1 1.344(6) . ?
C17 H17 0.9500 . ?
C18 N2 1.319(6) . ?
C18 C19 1.402(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.361(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.400(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.399(6) . ?
C21 C23 1.423(7) . ?
C22 N2 1.381(6) . ?
C22 C25 1.415(7) . ?
C23 C24 1.352(7) . ?
C23 H23 0.9500 . ?
C24 C26 1.433(7) . ?
C24 H24 0.9500 . ?
C25 N3 1.356(6) . ?
C25 C26 1.406(6) . ?
C26 C27 1.396(7) . ?
C27 C28 1.361(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(7) . ?
C28 H28 0.9500 . ?
C29 N3 1.328(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.395(6) . ?
C30 C35 1.395(6) . ?
C30 B1 1.636(6) . ?
C31 C32 1.382(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(6) . ?
C32 C36 1.490(6) . ?
C33 C34 1.383(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(6) . ?
C34 C37 1.493(6) . ?
C35 H35 0.9500 . ?
C36 F16 1.281(6) . ?
C36 F17 1.316(5) . ?
C36 F18 1.333(6) . ?
C37 F13 1.334(5) . ?
C37 F15 1.336(5) . ?
C37 F14 1.350(5) . ?
C38 C43 1.397(6) . ?
C38 C39 1.399(6) . ?
C38 B1 1.636(6) . ?
C39 C40 1.388(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.375(6) . ?
C40 C44 1.476(6) . ?
C41 C42 1.390(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.379(6) . ?
C42 C45 1.489(7) . ?
C43 H43 0.9500 . ?
C44 F19 1.335(6) . ?
C44 F21 1.335(5) . ?
C44 F20 1.349(6) . ?
C45 F23 1.329(6) . ?
C45 F24 1.334(5) . ?
C45 F22 1.337(6) . ?
C46 C51 1.391(6) . ?
C46 C47 1.396(6) . ?
C46 B1 1.638(6) . ?
C47 C48 1.390(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.382(6) . ?
C48 C52 1.498(6) . ?
C49 C50 1.376(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.382(6) . ?
C50 C53 1.494(6) . ?
C51 H51 0.9500 . ?
C52 F3A 1.205(13) . ?
C52 F2 1.287(7) . ?
C52 F1 1.315(7) . ?
C52 F2A 1.324(15) . ?
C52 F3 1.363(7) . ?
C52 F1A 1.390(12) . ?
C53 F4 1.325(6) . ?
C53 F6 1.329(6) . ?
C53 F5 1.343(6) . ?
C54 C55 1.393(6) . ?
C54 C59 1.397(6) . ?
C54 B1 1.641(7) . ?
C55 C56 1.397(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.380(7) . ?
C56 C60 1.482(7) . ?
C57 C58 1.386(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.386(6) . ?
C58 C61 1.486(6) . ?
C59 H59 0.9500 . ?
C60 F8 1.326(6) . ?
C60 F9 1.326(6) . ?
C60 F7 1.328(6) . ?
C61 F12 1.320(5) . ?
C61 F10 1.322(6) . ?
C61 F11 1.324(5) . ?
N1 Pt1 2.013(4) . ?
N3 Pt1 2.129(4) . ?
N2 Pt1 2.043(4) . ?

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 117.7(4) . . ?
C2 C1 Pt1 129.6(3) . . ?
C6 C1 Pt1 112.6(3) . . ?
C3 C2 C1 122.9(4) . . ?
C3 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 C7 113.2(4) . . ?
C3 C4 C7 127.5(4) . . ?
C4 C5 C6 121.1(4) . . ?
C4 C5 S1 111.2(3) . . ?
C6 C5 S1 127.6(4) . . ?
C1 C6 C5 119.5(4) . . ?
C1 C6 C13 115.2(4) . . ?
C5 C6 C13 124.7(4) . . ?
C12 C7 C8 118.0(4) . . ?
C12 C7 C4 130.5(4) . . ?
C8 C7 C4 111.4(4) . . ?
C11 C12 C7 120.0(5) . . ?
C11 C12 H8 120.0 . . ?
C7 C12 H8 120.0 . . ?
C12 C11 C10 121.3(5) . . ?
C12 C11 H9 119.4 . . ?
C10 C11 H9 119.4 . . ?
C9 C10 C11 120.4(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C9 C8 118.3(5) . . ?
C10 C9 H11 120.9 . . ?
C8 C9 H11 120.9 . . ?
C9 C8 C7 122.1(4) . . ?
C9 C8 S1 125.6(4) . . ?
C7 C8 S1 112.3(3) . . ?
N1 C13 C14 119.3(4) . . ?
N1 C13 C6 112.3(4) . . ?
C14 C13 C6 128.2(4) . . ?
C15 C14 C13 120.4(5) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 118.8(5) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C17 C16 C15 118.7(5) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
N1 C17 C16 122.7(5) . . ?
N1 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
N2 C18 C19 122.5(5) . . ?
N2 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C20 C19 C18 119.9(5) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 119.4(4) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 117.4(4) . . ?
C22 C21 C23 118.3(5) . . ?
C20 C21 C23 124.2(4) . . ?
N2 C22 C21 122.6(4) . . ?
N2 C22 C25 116.5(4) . . ?
C21 C22 C25 120.7(4) . . ?
C24 C23 C21 121.6(5) . . ?
C24 C23 H23 119.2 . . ?
C21 C23 H23 119.2 . . ?
C23 C24 C26 120.6(5) . . ?
C23 C24 H24 119.7 . . ?
C26 C24 H24 119.7 . . ?
N3 C25 C26 123.4(4) . . ?
N3 C25 C22 116.6(4) . . ?
C26 C25 C22 119.7(4) . . ?
C27 C26 C25 117.1(5) . . ?
C27 C26 C24 124.2(5) . . ?
C25 C26 C24 118.6(5) . . ?
C28 C27 C26 119.0(5) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C29 120.3(5) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
N3 C29 C28 122.6(5) . . ?
N3 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
C31 C30 C35 116.1(4) . . ?
C31 C30 B1 118.3(4) . . ?
C35 C30 B1 125.0(4) . . ?
C32 C31 C30 122.8(4) . . ?
C32 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?
C31 C32 C33 120.2(4) . . ?
C31 C32 C36 120.0(4) . . ?
C33 C32 C36 119.9(4) . . ?
C34 C33 C32 118.5(4) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C33 C34 C35 120.8(4) . . ?
C33 C34 C37 118.0(4) . . ?
C35 C34 C37 121.1(4) . . ?
C34 C35 C30 121.6(4) . . ?
C34 C35 H35 119.2 . . ?
C30 C35 H35 119.2 . . ?
F16 C36 F17 107.4(5) . . ?
F16 C36 F18 106.6(5) . . ?
F17 C36 F18 101.9(4) . . ?
F16 C36 C32 113.8(4) . . ?
F17 C36 C32 113.6(4) . . ?
F18 C36 C32 112.6(4) . . ?
F13 C37 F15 107.0(4) . . ?
F13 C37 F14 105.5(4) . . ?
F15 C37 F14 105.7(4) . . ?
F13 C37 C34 112.9(4) . . ?
F15 C37 C34 113.1(4) . . ?
F14 C37 C34 112.1(4) . . ?
C43 C38 C39 115.6(4) . . ?
C43 C38 B1 119.4(4) . . ?
C39 C38 B1 124.5(4) . . ?
C40 C39 C38 122.2(4) . . ?
C40 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
C41 C40 C39 120.7(4) . . ?
C41 C40 C44 119.9(4) . . ?
C39 C40 C44 119.4(4) . . ?
C40 C41 C42 118.4(4) . . ?
C40 C41 H41 120.8 . . ?
C42 C41 H41 120.8 . . ?
C43 C42 C41 120.5(4) . . ?
C43 C42 C45 120.7(4) . . ?
C41 C42 C45 118.8(4) . . ?
C42 C43 C38 122.6(4) . . ?
C42 C43 H43 118.7 . . ?
C38 C43 H43 118.7 . . ?
F19 C44 F21 106.7(4) . . ?
F19 C44 F20 104.3(4) . . ?
F21 C44 F20 105.2(4) . . ?
F19 C44 C40 113.6(4) . . ?
F21 C44 C40 113.8(4) . . ?
F20 C44 C40 112.4(4) . . ?
F23 C45 F24 105.7(4) . . ?
F23 C45 F22 106.8(4) . . ?
F24 C45 F22 105.6(4) . . ?
F23 C45 C42 112.5(4) . . ?
F24 C45 C42 112.6(4) . . ?
F22 C45 C42 113.1(4) . . ?
C51 C46 C47 115.7(4) . . ?
C51 C46 B1 119.7(4) . . ?
C47 C46 B1 124.1(4) . . ?
C48 C47 C46 122.0(4) . . ?
C48 C47 H47 119.0 . . ?
C46 C47 H47 119.0 . . ?
C49 C48 C47 120.8(4) . . ?
C49 C48 C52 119.0(4) . . ?
C47 C48 C52 120.3(4) . . ?
C50 C49 C48 118.0(4) . . ?
C50 C49 H49 121.0 . . ?
C48 C49 H49 121.0 . . ?
C49 C50 C51 121.1(4) . . ?
C49 C50 C53 118.2(4) . . ?
C51 C50 C53 120.5(4) . . ?
C50 C51 C46 122.4(4) . . ?
C50 C51 H51 118.8 . . ?
C46 C51 H51 118.8 . . ?
F2 C52 F1 111.1(6) . . ?
F3A C52 F2A 109.8(13) . . ?
F2 C52 F3 103.9(5) . . ?
F1 C52 F3 102.6(5) . . ?
F3A C52 F1A 104.0(11) . . ?
F2A C52 F1A 99.8(11) . . ?
F3A C52 C48 116.3(7) . . ?
F2 C52 C48 113.8(5) . . ?
F1 C52 C48 113.4(4) . . ?
F2A C52 C48 114.4(8) . . ?
F3 C52 C48 111.1(4) . . ?
F1A C52 C48 110.7(6) . . ?
F4 C53 F6 106.8(4) . . ?
F4 C53 F5 105.9(4) . . ?
F6 C53 F5 105.6(4) . . ?
F4 C53 C50 113.6(4) . . ?
F6 C53 C50 113.9(4) . . ?
F5 C53 C50 110.4(4) . . ?
C55 C54 C59 116.0(4) . . ?
C55 C54 B1 122.8(4) . . ?
C59 C54 B1 120.6(4) . . ?
C54 C55 C56 121.8(4) . . ?
C54 C55 H55 119.1 . . ?
C56 C55 H55 119.1 . . ?
C57 C56 C55 120.6(4) . . ?
C57 C56 C60 119.6(4) . . ?
C55 C56 C60 119.8(4) . . ?
C56 C57 C58 118.8(4) . . ?
C56 C57 H57 120.6 . . ?
C58 C57 H57 120.6 . . ?
C59 C58 C57 119.8(4) . . ?
C59 C58 C61 120.7(4) . . ?
C57 C58 C61 119.4(4) . . ?
C58 C59 C54 122.8(4) . . ?
C58 C59 H59 118.6 . . ?
C54 C59 H59 118.6 . . ?
F8 C60 F9 104.9(4) . . ?
F8 C60 F7 104.3(4) . . ?
F9 C60 F7 106.8(4) . . ?
F8 C60 C56 114.0(4) . . ?
F9 C60 C56 113.4(4) . . ?
F7 C60 C56 112.7(4) . . ?
F12 C61 F10 104.6(4) . . ?
F12 C61 F11 105.1(4) . . ?
F10 C61 F11 104.9(4) . . ?
F12 C61 C58 113.9(4) . . ?
F10 C61 C58 114.1(4) . . ?
F11 C61 C58 113.2(4) . . ?
C38 B1 C30 101.4(3) . . ?
C38 B1 C46 112.3(3) . . ?
C30 B1 C46 114.5(4) . . ?
C38 B1 C54 115.1(4) . . ?
C30 B1 C54 110.7(3) . . ?
C46 B1 C54 103.3(3) . . ?
C17 N1 C13 119.2(4) . . ?
C17 N1 Pt1 125.4(3) . . ?
C13 N1 Pt1 115.2(3) . . ?
C29 N3 C25 117.1(4) . . ?
C29 N3 Pt1 131.7(3) . . ?
C25 N3 Pt1 111.1(3) . . ?
C18 N2 C22 117.5(4) . . ?
C18 N2 Pt1 129.5(3) . . ?
C22 N2 Pt1 113.0(3) . . ?
C1 Pt1 N1 79.97(17) . . ?
C1 Pt1 N2 101.24(17) . . ?
N1 Pt1 N2 178.79(16) . . ?
C1 Pt1 N3 178.27(17) . . ?
N1 Pt1 N3 100.39(15) . . ?
N2 Pt1 N3 78.40(15) . . ?
C8 S1 C5 91.9(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
C6 C1 C2 C3 -4.3(6) . . . . ?
Pt1 C1 C2 C3 174.4(3) . . . . ?
C1 C2 C3 C4 2.2(7) . . . . ?
C2 C3 C4 C5 1.3(6) . . . . ?
C2 C3 C4 C7 175.0(4) . . . . ?
C3 C4 C5 C6 -2.6(6) . . . . ?
C7 C4 C5 C6 -177.1(4) . . . . ?
C3 C4 C5 S1 175.2(3) . . . . ?
C7 C4 C5 S1 0.7(5) . . . . ?
C2 C1 C6 C5 3.0(6) . . . . ?
Pt1 C1 C6 C5 -176.0(3) . . . . ?
C2 C1 C6 C13 -168.8(4) . . . . ?
Pt1 C1 C6 C13 12.2(5) . . . . ?
C4 C5 C6 C1 0.4(6) . . . . ?
S1 C5 C6 C1 -177.0(3) . . . . ?
C4 C5 C6 C13 171.4(4) . . . . ?
S1 C5 C6 C13 -6.0(6) . . . . ?
C5 C4 C7 C12 177.0(5) . . . . ?
C3 C4 C7 C12 3.1(8) . . . . ?
C5 C4 C7 C8 0.3(5) . . . . ?
C3 C4 C7 C8 -173.6(4) . . . . ?
C8 C7 C12 C11 0.7(7) . . . . ?
C4 C7 C12 C11 -175.8(5) . . . . ?
C7 C12 C11 C10 -0.5(8) . . . . ?
C12 C11 C10 C9 0.0(8) . . . . ?
C11 C10 C9 C8 0.3(7) . . . . ?
C10 C9 C8 C7 -0.1(7) . . . . ?
C10 C9 C8 S1 177.6(4) . . . . ?
C12 C7 C8 C9 -0.4(6) . . . . ?
C4 C7 C8 C9 176.7(4) . . . . ?
C12 C7 C8 S1 -178.4(3) . . . . ?
C4 C7 C8 S1 -1.2(5) . . . . ?
C1 C6 C13 N1 3.8(5) . . . . ?
C5 C6 C13 N1 -167.5(4) . . . . ?
C1 C6 C13 C14 179.3(4) . . . . ?
C5 C6 C13 C14 8.0(7) . . . . ?
N1 C13 C14 C15 6.0(7) . . . . ?
C6 C13 C14 C15 -169.2(4) . . . . ?
C13 C14 C15 C16 1.7(7) . . . . ?
C14 C15 C16 C17 -5.4(8) . . . . ?
C15 C16 C17 N1 1.5(8) . . . . ?
N2 C18 C19 C20 1.7(7) . . . . ?
C18 C19 C20 C21 4.3(7) . . . . ?
C19 C20 C21 C22 -3.7(7) . . . . ?
C19 C20 C21 C23 173.3(5) . . . . ?
C20 C21 C22 N2 -2.7(6) . . . . ?
C23 C21 C22 N2 -179.9(4) . . . . ?
C20 C21 C22 C25 171.2(4) . . . . ?
C23 C21 C22 C25 -6.1(6) . . . . ?
C22 C21 C23 C24 6.7(7) . . . . ?
C20 C21 C23 C24 -170.3(4) . . . . ?
C21 C23 C24 C26 -1.0(7) . . . . ?
N2 C22 C25 N3 -0.1(6) . . . . ?
C21 C22 C25 N3 -174.2(4) . . . . ?
N2 C22 C25 C26 174.1(4) . . . . ?
C21 C22 C25 C26 -0.1(6) . . . . ?
N3 C25 C26 C27 1.7(7) . . . . ?
C22 C25 C26 C27 -172.0(4) . . . . ?
N3 C25 C26 C24 179.5(4) . . . . ?
C22 C25 C26 C24 5.8(6) . . . . ?
C23 C24 C26 C27 172.4(4) . . . . ?
C23 C24 C26 C25 -5.3(7) . . . . ?
C25 C26 C27 C28 3.7(7) . . . . ?
C24 C26 C27 C28 -173.9(4) . . . . ?
C26 C27 C28 C29 -4.3(7) . . . . ?
C27 C28 C29 N3 -0.7(8) . . . . ?
C35 C30 C31 C32 -1.5(6) . . . . ?
B1 C30 C31 C32 170.0(4) . . . . ?
C30 C31 C32 C33 1.0(6) . . . . ?
C30 C31 C32 C36 -179.1(4) . . . . ?
C31 C32 C33 C34 0.3(6) . . . . ?
C36 C32 C33 C34 -179.7(4) . . . . ?
C32 C33 C34 C35 -0.8(6) . . . . ?
C32 C33 C34 C37 178.2(4) . . . . ?
C33 C34 C35 C30 0.2(6) . . . . ?
C37 C34 C35 C30 -178.7(4) . . . . ?
C31 C30 C35 C34 0.9(6) . . . . ?
B1 C30 C35 C34 -169.9(4) . . . . ?
C31 C32 C36 F16 -89.3(6) . . . . ?
C33 C32 C36 F16 90.7(6) . . . . ?
C31 C32 C36 F17 147.4(4) . . . . ?
C33 C32 C36 F17 -32.6(6) . . . . ?
C31 C32 C36 F18 32.2(6) . . . . ?
C33 C32 C36 F18 -147.9(4) . . . . ?
C33 C34 C37 F13 -74.3(5) . . . . ?
C35 C34 C37 F13 104.7(5) . . . . ?
C33 C34 C37 F15 164.1(4) . . . . ?
C35 C34 C37 F15 -16.9(6) . . . . ?
C33 C34 C37 F14 44.7(5) . . . . ?
C35 C34 C37 F14 -136.3(4) . . . . ?
C43 C38 C39 C40 -1.3(6) . . . . ?
B1 C38 C39 C40 -173.0(4) . . . . ?
C38 C39 C40 C41 0.4(7) . . . . ?
C38 C39 C40 C44 180.0(4) . . . . ?
C39 C40 C41 C42 0.9(7) . . . . ?
C44 C40 C41 C42 -178.6(4) . . . . ?
C40 C41 C42 C43 -1.4(7) . . . . ?
C40 C41 C42 C45 -179.8(4) . . . . ?
C41 C42 C43 C38 0.5(7) . . . . ?
C45 C42 C43 C38 178.9(4) . . . . ?
C39 C38 C43 C42 0.8(6) . . . . ?
B1 C38 C43 C42 173.0(4) . . . . ?
C41 C40 C44 F19 92.9(5) . . . . ?
C39 C40 C44 F19 -86.6(6) . . . . ?
C41 C40 C44 F21 -29.5(6) . . . . ?
C39 C40 C44 F21 151.0(4) . . . . ?
C41 C40 C44 F20 -148.9(4) . . . . ?
C39 C40 C44 F20 31.5(6) . . . . ?
C43 C42 C45 F23 -105.7(5) . . . . ?
C41 C42 C45 F23 72.6(5) . . . . ?
C43 C42 C45 F24 135.0(4) . . . . ?
C41 C42 C45 F24 -46.7(6) . . . . ?
C43 C42 C45 F22 15.4(6) . . . . ?
C41 C42 C45 F22 -166.3(4) . . . . ?
C51 C46 C47 C48 1.2(6) . . . . ?
B1 C46 C47 C48 173.1(4) . . . . ?
C46 C47 C48 C49 -2.3(7) . . . . ?
C46 C47 C48 C52 178.2(4) . . . . ?
C47 C48 C49 C50 0.7(6) . . . . ?
C52 C48 C49 C50 -179.8(4) . . . . ?
C48 C49 C50 C51 1.9(7) . . . . ?
C48 C49 C50 C53 -173.4(4) . . . . ?
C49 C50 C51 C46 -3.0(7) . . . . ?
C53 C50 C51 C46 172.1(4) . . . . ?
C47 C46 C51 C50 1.4(6) . . . . ?
B1 C46 C51 C50 -170.9(4) . . . . ?
C49 C48 C52 F3A -109.2(13) . . . . ?
C47 C48 C52 F3A 70.3(14) . . . . ?
C49 C48 C52 F2 67.6(7) . . . . ?
C47 C48 C52 F2 -112.9(6) . . . . ?
C49 C48 C52 F1 -164.2(6) . . . . ?
C47 C48 C52 F1 15.4(8) . . . . ?
C49 C48 C52 F2A 20.6(13) . . . . ?
C47 C48 C52 F2A -159.9(12) . . . . ?
C49 C48 C52 F3 -49.2(6) . . . . ?
C47 C48 C52 F3 130.3(5) . . . . ?
C49 C48 C52 F1A 132.4(9) . . . . ?
C47 C48 C52 F1A -48.1(10) . . . . ?
C49 C50 C53 F4 -44.6(6) . . . . ?
C51 C50 C53 F4 140.1(5) . . . . ?
C49 C50 C53 F6 -167.2(4) . . . . ?
C51 C50 C53 F6 17.5(7) . . . . ?
C49 C50 C53 F5 74.2(5) . . . . ?
C51 C50 C53 F5 -101.1(5) . . . . ?
C59 C54 C55 C56 -1.4(6) . . . . ?
B1 C54 C55 C56 -173.0(4) . . . . ?
C54 C55 C56 C57 3.8(7) . . . . ?
C54 C55 C56 C60 -174.9(4) . . . . ?
C55 C56 C57 C58 -2.6(6) . . . . ?
C60 C56 C57 C58 176.1(4) . . . . ?
C56 C57 C58 C59 -0.8(6) . . . . ?
C56 C57 C58 C61 179.5(4) . . . . ?
C57 C58 C59 C54 3.3(6) . . . . ?
C61 C58 C59 C54 -177.0(4) . . . . ?
C55 C54 C59 C58 -2.2(6) . . . . ?
B1 C54 C59 C58 169.7(4) . . . . ?
C57 C56 C60 F8 165.9(4) . . . . ?
C55 C56 C60 F8 -15.4(6) . . . . ?
C57 C56 C60 F9 46.0(6) . . . . ?
C55 C56 C60 F9 -135.3(5) . . . . ?
C57 C56 C60 F7 -75.5(6) . . . . ?
C55 C56 C60 F7 103.2(5) . . . . ?
C59 C58 C61 F12 140.4(4) . . . . ?
C57 C58 C61 F12 -39.9(6) . . . . ?
C59 C58 C61 F10 20.4(6) . . . . ?
C57 C58 C61 F10 -159.9(4) . . . . ?
C59 C58 C61 F11 -99.6(5) . . . . ?
C57 C58 C61 F11 80.1(5) . . . . ?
C43 C38 B1 C30 -73.6(4) . . . . ?
C39 C38 B1 C30 97.8(5) . . . . ?
C43 C38 B1 C46 49.0(5) . . . . ?
C39 C38 B1 C46 -139.5(4) . . . . ?
C43 C38 B1 C54 166.8(4) . . . . ?
C39 C38 B1 C54 -21.7(6) . . . . ?
C31 C30 B1 C38 -73.6(4) . . . . ?
C35 C30 B1 C38 97.1(4) . . . . ?
C31 C30 B1 C46 165.3(4) . . . . ?
C35 C30 B1 C46 -24.0(6) . . . . ?
C31 C30 B1 C54 49.1(5) . . . . ?
C35 C30 B1 C54 -140.3(4) . . . . ?
C51 C46 B1 C38 -171.8(4) . . . . ?
C47 C46 B1 C38 16.6(6) . . . . ?
C51 C46 B1 C30 -56.9(5) . . . . ?
C47 C46 B1 C30 131.6(4) . . . . ?
C51 C46 B1 C54 63.6(5) . . . . ?
C47 C46 B1 C54 -108.0(4) . . . . ?
C55 C54 B1 C38 -37.4(6) . . . . ?
C59 C54 B1 C38 151.4(4) . . . . ?
C55 C54 B1 C30 -151.6(4) . . . . ?
C59 C54 B1 C30 37.1(5) . . . . ?
C55 C54 B1 C46 85.4(5) . . . . ?
C59 C54 B1 C46 -85.9(4) . . . . ?
C16 C17 N1 C13 6.2(7) . . . . ?
C16 C17 N1 Pt1 -168.9(4) . . . . ?
C14 C13 N1 C17 -9.8(6) . . . . ?
C6 C13 N1 C17 166.1(4) . . . . ?
C14 C13 N1 Pt1 165.8(3) . . . . ?
C6 C13 N1 Pt1 -18.3(4) . . . . ?
C28 C29 N3 C25 6.0(7) . . . . ?
C28 C29 N3 Pt1 -171.2(4) . . . . ?
C26 C25 N3 C29 -6.5(6) . . . . ?
C22 C25 N3 C29 167.4(4) . . . . ?
C26 C25 N3 Pt1 171.3(3) . . . . ?
C22 C25 N3 Pt1 -14.8(5) . . . . ?
C19 C18 N2 C22 -7.9(6) . . . . ?
C19 C18 N2 Pt1 170.4(3) . . . . ?
C21 C22 N2 C18 8.4(6) . . . . ?
C25 C22 N2 C18 -165.6(4) . . . . ?
C21 C22 N2 Pt1 -170.2(3) . . . . ?
C25 C22 N2 Pt1 15.8(4) . . . . ?
C9 C8 S1 C5 -176.5(4) . . . . ?
C7 C8 S1 C5 1.4(3) . . . . ?
C4 C5 S1 C8 -1.2(3) . . . . ?
C6 C5 S1 C8 176.4(4) . . . . ?

_refine_diff_density_max         2.501
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.123


_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1529875'
_audit_update_record             
;
2017-01-27 deposited with the CCDC.
2017-02-22 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         'C19 H16 Cl N O Pt S2'
_chemical_formula_sum            'C19 H16 Cl N O Pt S2'
_chemical_formula_weight         568.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.1551(3)
_cell_length_b                   12.8383(3)
_cell_length_c                   10.3284(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.2640(10)
_cell_angle_gamma                90
_cell_volume                     1760.78(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9323
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      35.10
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.071
_exptl_absorpt_coefficient_mu    8.365
_shelx_estimated_absorpt_T_min   0.460
_shelx_estimated_absorpt_T_max   0.588
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.448
_exptl_absorpt_correction_T_max  0.552
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_reflns_number            64015
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.207
_diffrn_reflns_theta_max         31.998
_diffrn_reflns_theta_full        25.242
_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             6099
_reflns_number_gt                5712
_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       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond v.4.03 (Brandenburg, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0106P)²+1.6440P] 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         6099
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0157
_refine_ls_wR_factor_ref         0.0301
_refine_ls_wR_factor_gt          0.0296
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_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 0.07910(12) 0.39955(12) 0.71564(17) 0.0116(3) Uani 1 1 d . . . . .
C2 C 0.03331(12) 0.40955(13) 0.81589(17) 0.0128(3) Uani 1 1 d . . . . .
H110 H 0.0741 0.4239 0.9087 0.015 Uiso 1 1 calc R U . . .
C3 C -0.06990(12) 0.39896(12) 0.78293(17) 0.0130(3) Uani 1 1 d . . . . .
H111 H -0.0991 0.4070 0.8525 0.016 Uiso 1 1 calc R U . . .
C4 C -0.13095(12) 0.37646(12) 0.64737(17) 0.0117(3) Uani 1 1 d . . . . .
C5 C -0.08659(12) 0.36349(12) 0.54539(16) 0.0111(3) Uani 1 1 d . . . . .
C6 C 0.01812(12) 0.37618(12) 0.57762(16) 0.0108(3) Uani 1 1 d . . . . .
C7 C -0.23949(12) 0.36499(12) 0.59339(17) 0.0126(3) Uani 1 1 d . . . . .
C8 C -0.27556(12) 0.33983(12) 0.45253(17) 0.0131(3) Uani 1 1 d . . . . .
C9 C -0.37821(13) 0.32574(14) 0.37878(18) 0.0165(3) Uani 1 1 d . . . . .
H100 H -0.4014 0.3081 0.2836 0.020 Uiso 1 1 calc R U . . .
C10 C -0.44511(13) 0.33838(14) 0.44903(19) 0.0188(3) Uani 1 1 d . . . . .
H105 H -0.5152 0.3288 0.4014 0.023 Uiso 1 1 calc R U . . .
C11 C -0.41088(13) 0.36505(15) 0.58896(19) 0.0193(3) Uani 1 1 d . . . . .
H104 H -0.4580 0.3745 0.6347 0.023 Uiso 1 1 calc R U . . .
C12 C -0.30871(13) 0.37783(14) 0.66183(19) 0.0167(3) Uani 1 1 d . . . . .
H103 H -0.2860 0.3951 0.7571 0.020 Uiso 1 1 calc R U . . .
C13 C 0.07145(12) 0.36783(12) 0.47900(17) 0.0117(3) Uani 1 1 d . . . . .
C14 C 0.02907(13) 0.35601(13) 0.33635(17) 0.0146(3) Uani 1 1 d . . . . .
H114 H -0.0419 0.3497 0.2938 0.018 Uiso 1 1 calc R U . . .
C15 C 0.08987(14) 0.35348(13) 0.25630(18) 0.0165(3) Uani 1 1 d . . . . .
H115 H 0.0609 0.3460 0.1590 0.020 Uiso 1 1 calc R U . . .
C16 C 0.19325(14) 0.36192(13) 0.31927(19) 0.0174(3) Uani 1 1 d . . . . .
H116 H 0.2363 0.3593 0.2663 0.021 Uiso 1 1 calc R U . . .
C17 C 0.23244(13) 0.37426(13) 0.46109(19) 0.0162(3) Uani 1 1 d . . . . .
H117 H 0.3032 0.3816 0.5047 0.019 Uiso 1 1 calc R U . . .
C18 C 0.35172(14) 0.57484(14) 0.9706(2) 0.0204(3) Uani 1 1 d . . . . .
H13A H 0.3974 0.5653 0.9187 0.031 Uiso 1 1 calc R U . . .
H13B H 0.3044 0.6313 0.9290 0.031 Uiso 1 1 calc R U . . .
H13C H 0.3909 0.5925 1.0666 0.031 Uiso 1 1 calc R U . . .
C19 C 0.38070(15) 0.37365(16) 1.0711(2) 0.0231(4) Uani 1 1 d . . . . .
H13D H 0.4277 0.3576 1.0231 0.035 Uiso 1 1 calc R U . . .
H13E H 0.4169 0.4084 1.1588 0.035 Uiso 1 1 calc R U . . .
H13F H 0.3507 0.3089 1.0891 0.035 Uiso 1 1 calc R U . . .
O1 O 0.21697(10) 0.47731(12) 1.04576(14) 0.0234(3) Uani 1 1 d . . . . .
S1 S -0.17802(3) 0.33098(3) 0.38545(4) 0.01420(7) Uani 1 1 d . . . . .
S2 S 0.28372(3) 0.45742(3) 0.96615(4) 0.01403(7) Uani 1 1 d . . . . .
Cl1 Cl 0.40025(3) 0.39509(4) 0.76175(5) 0.02274(9) Uani 1 1 d . . . . .
Pt1 Pt 0.22698(2) 0.40682(2) 0.74704(2) 0.01075(2) Uani 1 1 d . . . . .
N1 N 0.17366(11) 0.37624(11) 0.53929(15) 0.0123(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
C1 C2 1.405(2) . ?
C1 C6 1.420(2) . ?
C1 Pt1 2.0064(16) . ?
C2 C3 1.387(2) . ?
C2 H110 0.9500 . ?
C3 C4 1.397(2) . ?
C3 H111 0.9500 . ?
C4 C5 1.410(2) . ?
C4 C7 1.449(2) . ?
C5 C6 1.412(2) . ?
C5 S1 1.7600(16) . ?
C6 C13 1.467(2) . ?
C7 C12 1.402(2) . ?
C7 C8 1.403(2) . ?
C8 C9 1.399(2) . ?
C8 S1 1.7498(17) . ?
C9 C10 1.388(2) . ?
C9 H100 0.9500 . ?
C10 C11 1.398(3) . ?
C10 H105 0.9500 . ?
C11 C12 1.390(2) . ?
C11 H104 0.9500 . ?
C12 H103 0.9500 . ?
C13 N1 1.367(2) . ?
C13 C14 1.393(2) . ?
C14 C15 1.385(2) . ?
C14 H114 0.9500 . ?
C15 C16 1.385(3) . ?
C15 H115 0.9500 . ?
C16 C17 1.384(3) . ?
C16 H116 0.9500 . ?
C17 N1 1.346(2) . ?
C17 H117 0.9500 . ?
C18 S2 1.7805(18) . ?
C18 H13A 0.9800 . ?
C18 H13B 0.9800 . ?
C18 H13C 0.9800 . ?
C19 S2 1.7850(19) . ?
C19 H13D 0.9800 . ?
C19 H13E 0.9800 . ?
C19 H13F 0.9800 . ?
O1 S2 1.4739(13) . ?
S2 Pt1 2.2203(4) . ?
Cl1 Pt1 2.4089(4) . ?
Pt1 N1 2.0508(14) . ?

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 118.96(15) . . ?
C2 C1 Pt1 126.77(12) . . ?
C6 C1 Pt1 114.18(11) . . ?
C3 C2 C1 121.71(15) . . ?
C3 C2 H110 119.1 . . ?
C1 C2 H110 119.1 . . ?
C2 C3 C4 119.97(15) . . ?
C2 C3 H111 120.0 . . ?
C4 C3 H111 120.0 . . ?
C3 C4 C5 119.46(14) . . ?
C3 C4 C7 127.73(15) . . ?
C5 C4 C7 112.80(14) . . ?
C4 C5 C6 120.86(14) . . ?
C4 C5 S1 110.86(12) . . ?
C6 C5 S1 128.27(12) . . ?
C5 C6 C1 118.99(14) . . ?
C5 C6 C13 125.37(14) . . ?
C1 C6 C13 115.64(14) . . ?
C12 C7 C8 118.89(15) . . ?
C12 C7 C4 128.82(16) . . ?
C8 C7 C4 112.27(14) . . ?
C9 C8 C7 122.06(15) . . ?
C9 C8 S1 126.09(13) . . ?
C7 C8 S1 111.84(12) . . ?
C10 C9 C8 117.92(16) . . ?
C10 C9 H100 121.0 . . ?
C8 C9 H100 121.0 . . ?
C9 C10 C11 120.94(16) . . ?
C9 C10 H105 119.5 . . ?
C11 C10 H105 119.5 . . ?
C12 C11 C10 120.77(17) . . ?
C12 C11 H104 119.6 . . ?
C10 C11 H104 119.6 . . ?
C11 C12 C7 119.40(17) . . ?
C11 C12 H103 120.3 . . ?
C7 C12 H103 120.3 . . ?
N1 C13 C14 119.37(15) . . ?
N1 C13 C6 113.32(14) . . ?
C14 C13 C6 127.27(15) . . ?
C15 C14 C13 120.32(16) . . ?
C15 C14 H114 119.8 . . ?
C13 C14 H114 119.8 . . ?
C16 C15 C14 119.47(16) . . ?
C16 C15 H115 120.3 . . ?
C14 C15 H115 120.3 . . ?
C17 C16 C15 118.50(16) . . ?
C17 C16 H116 120.8 . . ?
C15 C16 H116 120.8 . . ?
N1 C17 C16 122.21(16) . . ?
N1 C17 H117 118.9 . . ?
C16 C17 H117 118.9 . . ?
S2 C18 H13A 109.5 . . ?
S2 C18 H13B 109.5 . . ?
H13A C18 H13B 109.5 . . ?
S2 C18 H13C 109.5 . . ?
H13A C18 H13C 109.5 . . ?
H13B C18 H13C 109.5 . . ?
S2 C19 H13D 109.5 . . ?
S2 C19 H13E 109.5 . . ?
H13D C19 H13E 109.5 . . ?
S2 C19 H13F 109.5 . . ?
H13D C19 H13F 109.5 . . ?
H13E C19 H13F 109.5 . . ?
C8 S1 C5 92.15(8) . . ?
O1 S2 C18 106.51(9) . . ?
O1 S2 C19 105.79(9) . . ?
C18 S2 C19 101.49(9) . . ?
O1 S2 Pt1 122.95(6) . . ?
C18 S2 Pt1 106.00(7) . . ?
C19 S2 Pt1 111.94(7) . . ?
C1 Pt1 N1 80.60(6) . . ?
C1 Pt1 S2 99.62(5) . . ?
N1 Pt1 S2 174.02(4) . . ?
C1 Pt1 Cl1 171.79(5) . . ?
N1 Pt1 Cl1 92.97(4) . . ?
S2 Pt1 Cl1 87.309(15) . . ?
C17 N1 C13 120.13(15) . . ?
C17 N1 Pt1 123.48(12) . . ?
C13 N1 Pt1 116.09(11) . . ?

_refine_diff_density_max         0.799
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.094


_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1529877'
_audit_update_record             
;
2017-01-27 deposited with the CCDC.
2017-02-22 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         'C38 H31 Cl N O3 P Pt S'
_chemical_formula_sum            'C38 H31 Cl N O3 P Pt S'
_chemical_formula_weight         843.21

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   14.9248(19)
_cell_length_b                   19.983(3)
_cell_length_c                   21.437(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6393.3(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      30.03
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_F_000             3328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.444
_exptl_crystal_size_mid          0.419
_exptl_crystal_size_min          0.390
_exptl_absorpt_coefficient_mu    4.629
_shelx_estimated_absorpt_T_min   0.233
_shelx_estimated_absorpt_T_max   0.265
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.147
_exptl_absorpt_correction_T_max  0.164
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_device       
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_reflns_number            141752
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.900
_diffrn_reflns_theta_max         30.030
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9328
_reflns_number_gt                8377
_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       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond v.4.03 (Brandenburg, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0174P)²+9.3710P] 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         9328
_refine_ls_number_parameters     418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0184
_refine_ls_wR_factor_ref         0.0453
_refine_ls_wR_factor_gt          0.0429
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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 0.95308(13) 0.11642(9) 0.39922(9) 0.0152(3) Uani 1 1 d . . . . .
C2 C 0.90551(13) 0.15183(10) 0.44555(9) 0.0170(3) Uani 1 1 d . . . . .
H2 H 0.8547 0.1774 0.4336 0.020 Uiso 1 1 calc R U . . .
C3 C 0.93013(13) 0.15060(10) 0.50776(9) 0.0170(3) Uani 1 1 d . . . . .
H3 H 0.8962 0.1749 0.5377 0.020 Uiso 1 1 calc R U . . .
C4 C 1.00468(12) 0.11377(9) 0.52663(9) 0.0155(3) Uani 1 1 d . . . . .
C5 C 1.05375(12) 0.07725(9) 0.48194(9) 0.0157(3) Uani 1 1 d . . . . .
C6 C 1.02865(12) 0.07794(9) 0.41821(8) 0.0146(3) Uani 1 1 d . . . . .
C7 C 1.04020(13) 0.10738(9) 0.58948(9) 0.0163(3) Uani 1 1 d . . . . .
C8 C 1.11475(13) 0.06500(10) 0.59175(9) 0.0175(3) Uani 1 1 d . . . . .
C9 C 1.15827(14) 0.05082(11) 0.64797(10) 0.0225(4) Uani 1 1 d . . . . .
H1 H 1.2081 0.0212 0.6492 0.027 Uiso 1 1 calc R U . . .
C10 C 1.12674(15) 0.08106(11) 0.70164(10) 0.0243(4) Uani 1 1 d . . . . .
H2A H 1.1558 0.0725 0.7402 0.029 Uiso 1 1 calc R U . . .
C11 C 1.05287(15) 0.12402(11) 0.70016(10) 0.0235(4) Uani 1 1 d . . . . .
H3A H 1.0325 0.1445 0.7375 0.028 Uiso 1 1 calc R U . . .
C12 C 1.00929(14) 0.13685(10) 0.64433(9) 0.0199(4) Uani 1 1 d . . . . .
H4 H 0.9586 0.1656 0.6435 0.024 Uiso 1 1 calc R U . . .
C13 C 1.07489(12) 0.04152(9) 0.36840(9) 0.0159(3) Uani 1 1 d . . . . .
C14 C 1.15673(13) 0.00796(10) 0.37291(10) 0.0209(4) Uani 1 1 d . . . . .
H14 H 1.1872 0.0059 0.4118 0.025 Uiso 1 1 calc R U . . .
C15 C 1.19361(14) -0.02241(11) 0.32069(10) 0.0236(4) Uani 1 1 d . . . . .
H15 H 1.2499 -0.0444 0.3234 0.028 Uiso 1 1 calc R U . . .
C16 C 1.14781(14) -0.02047(11) 0.26484(10) 0.0252(4) Uani 1 1 d . . . . .
H16 H 1.1711 -0.0423 0.2289 0.030 Uiso 1 1 calc R U . . .
C17 C 1.06757(14) 0.01370(11) 0.26212(10) 0.0226(4) Uani 1 1 d . . . . .
H7 H 1.0365 0.0159 0.2235 0.027 Uiso 1 1 calc R U . . .
C18 C 0.86045(13) 0.26292(10) 0.34369(9) 0.0175(3) Uani 1 1 d . . . . .
C19 C 0.95298(14) 0.27403(10) 0.34137(9) 0.0191(4) Uani 1 1 d . . . . .
H18 H 0.9904 0.2415 0.3223 0.023 Uiso 1 1 calc R U . . .
C20 C 0.99143(14) 0.33142(10) 0.36625(9) 0.0216(4) Uani 1 1 d . . . . .
H19 H 1.0544 0.3381 0.3640 0.026 Uiso 1 1 calc R U . . .
C21 C 0.93662(15) 0.37919(10) 0.39466(10) 0.0228(4) Uani 1 1 d . . . . .
C22 C 0.84433(15) 0.36830(11) 0.39786(10) 0.0250(4) Uani 1 1 d . . . . .
H20 H 0.8071 0.4004 0.4178 0.030 Uiso 1 1 calc R U . . .
C23 C 0.80631(14) 0.31123(11) 0.37233(10) 0.0219(4) Uani 1 1 d . . . . .
H21 H 0.7433 0.3049 0.3743 0.026 Uiso 1 1 calc R U . . .
C24 C 0.71124(13) 0.16614(9) 0.34563(9) 0.0171(3) Uani 1 1 d . . . . .
C25 C 0.70693(14) 0.11002(10) 0.38462(9) 0.0193(4) Uani 1 1 d . . . . .
H25 H 0.7590 0.0835 0.3909 0.023 Uiso 1 1 calc R U . . .
C26 C 0.62811(14) 0.09274(10) 0.41409(10) 0.0219(4) Uani 1 1 d . . . . .
H8 H 0.6261 0.0542 0.4400 0.026 Uiso 1 1 calc R U . . .
C27 C 0.55145(14) 0.13150(11) 0.40614(9) 0.0204(4) Uani 1 1 d . . . . .
C28 C 0.55330(13) 0.18642(10) 0.36609(10) 0.0209(4) Uani 1 1 d . . . . .
H12 H 0.5007 0.2122 0.3594 0.025 Uiso 1 1 calc R U . . .
C29 C 0.63284(14) 0.20309(10) 0.33603(10) 0.0210(4) Uani 1 1 d . . . . .
H13 H 0.6339 0.2403 0.3084 0.025 Uiso 1 1 calc R U . . .
C30 C 0.77843(12) 0.21769(9) 0.23152(9) 0.0168(3) Uani 1 1 d . . . . .
C31 C 0.72038(13) 0.17868(10) 0.19560(9) 0.0196(4) Uani 1 1 d . . . . .
H28 H 0.7001 0.1370 0.2115 0.023 Uiso 1 1 calc R U . . .
C32 C 0.69158(13) 0.19967(10) 0.13696(9) 0.0202(4) Uani 1 1 d . . . . .
H27 H 0.6520 0.1726 0.1131 0.024 Uiso 1 1 calc R U . . .
C33 C 0.72144(13) 0.26087(10) 0.11367(9) 0.0188(4) Uani 1 1 d . . . . .
C34 C 0.77714(14) 0.30090(10) 0.14944(9) 0.0213(4) Uani 1 1 d . . . . .
H26 H 0.7959 0.3432 0.1340 0.026 Uiso 1 1 calc R U . . .
C35 C 0.80577(14) 0.27934(10) 0.20796(9) 0.0199(4) Uani 1 1 d . . . . .
H35 H 0.8443 0.3070 0.2320 0.024 Uiso 1 1 calc R U . . .
C36 C 0.64710(17) 0.24412(12) 0.01603(10) 0.0309(5) Uani 1 1 d . . . . .
H22 H 0.6791 0.2021 0.0083 0.046 Uiso 1 1 calc R U . . .
H23 H 0.6369 0.2673 -0.0236 0.046 Uiso 1 1 calc R U . . .
H24 H 0.5894 0.2345 0.0359 0.046 Uiso 1 1 calc R U . . .
C37 C 0.40082(15) 0.15408(13) 0.43787(11) 0.0295(5) Uani 1 1 d . . . . .
H9 H 0.3540 0.1350 0.4646 0.044 Uiso 1 1 calc R U . . .
H10 H 0.3789 0.1568 0.3949 0.044 Uiso 1 1 calc R U . . .
H11 H 0.4163 0.1990 0.4527 0.044 Uiso 1 1 calc R U . . .
C38 C 1.06102(18) 0.44854(12) 0.42117(13) 0.0341(5) Uani 1 1 d . . . . .
H38 H 1.0915 0.4097 0.4394 0.051 Uiso 1 1 calc R U . . .
H38A H 1.0742 0.4884 0.4461 0.051 Uiso 1 1 calc R U . . .
H17 H 1.0822 0.4554 0.3784 0.051 Uiso 1 1 calc R U . . .
N1 N 1.03195(11) 0.04399(8) 0.31223(7) 0.0167(3) Uani 1 1 d . . . . .
O1 O 0.96625(12) 0.43698(8) 0.42066(8) 0.0309(4) Uani 1 1 d . . . . .
O2 O 0.47862(10) 0.11231(8) 0.43994(7) 0.0263(3) Uani 1 1 d . . . . .
O3 O 0.69952(11) 0.28565(8) 0.05615(7) 0.0266(3) Uani 1 1 d . . . . .
P1 P 0.81620(3) 0.18743(2) 0.30759(2) 0.01499(9) Uani 1 1 d . . . . .
Pt1 Pt 0.92027(2) 0.10647(2) 0.30885(2) 0.01418(2) Uani 1 1 d . . . . .
S1 S 1.14295(3) 0.03388(2) 0.51781(2) 0.01854(9) Uani 1 1 d . . . . .
Cl1 Cl 0.88478(4) 0.07305(3) 0.20552(2) 0.02307(9) 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 1.411(3) . ?
C1 C6 1.424(3) . ?
C1 Pt1 2.0080(19) . ?
C2 C3 1.384(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.409(3) . ?
C4 C7 1.454(3) . ?
C5 C6 1.417(3) . ?
C5 S1 1.7649(19) . ?
C6 C13 1.465(2) . ?
C7 C12 1.394(3) . ?
C7 C8 1.399(3) . ?
C8 C9 1.398(3) . ?
C8 S1 1.754(2) . ?
C9 C10 1.382(3) . ?
C9 H1 0.9500 . ?
C10 C11 1.398(3) . ?
C10 H2A 0.9500 . ?
C11 C12 1.386(3) . ?
C11 H3A 0.9500 . ?
C12 H4 0.9500 . ?
C13 N1 1.365(2) . ?
C13 C14 1.397(3) . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(3) . ?
C16 H16 0.9500 . ?
C17 N1 1.343(2) . ?
C17 H7 0.9500 . ?
C18 C19 1.400(3) . ?
C18 C23 1.401(3) . ?
C18 P1 1.819(2) . ?
C19 C20 1.389(3) . ?
C19 H18 0.9500 . ?
C20 C21 1.397(3) . ?
C20 H19 0.9500 . ?
C21 O1 1.356(2) . ?
C21 C22 1.396(3) . ?
C22 C23 1.386(3) . ?
C22 H20 0.9500 . ?
C23 H21 0.9500 . ?
C24 C29 1.399(3) . ?
C24 C25 1.400(3) . ?
C24 P1 1.817(2) . ?
C25 C26 1.379(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(3) . ?
C26 H8 0.9500 . ?
C27 O2 1.361(2) . ?
C27 C28 1.394(3) . ?
C28 C29 1.391(3) . ?
C28 H12 0.9500 . ?
C29 H13 0.9500 . ?
C30 C35 1.393(3) . ?
C30 C31 1.397(3) . ?
C30 P1 1.8282(19) . ?
C31 C32 1.393(3) . ?
C31 H28 0.9500 . ?
C32 C33 1.394(3) . ?
C32 H27 0.9500 . ?
C33 O3 1.368(2) . ?
C33 C34 1.385(3) . ?
C34 C35 1.394(3) . ?
C34 H26 0.9500 . ?
C35 H35 0.9500 . ?
C36 O3 1.428(3) . ?
C36 H22 0.9800 . ?
C36 H23 0.9800 . ?
C36 H24 0.9800 . ?
C37 O2 1.431(3) . ?
C37 H9 0.9800 . ?
C37 H10 0.9800 . ?
C37 H11 0.9800 . ?
C38 O1 1.433(3) . ?
C38 H38 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H17 0.9800 . ?
N1 Pt1 2.0838(16) . ?
P1 Pt1 2.2429(5) . ?
Pt1 Cl1 2.3733(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 117.90(17) . . ?
C2 C1 Pt1 127.30(14) . . ?
C6 C1 Pt1 114.54(13) . . ?
C3 C2 C1 122.41(17) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C2 C3 C4 120.06(17) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 119.40(17) . . ?
C3 C4 C7 127.33(17) . . ?
C5 C4 C7 113.27(16) . . ?
C4 C5 C6 120.87(17) . . ?
C4 C5 S1 110.49(14) . . ?
C6 C5 S1 128.64(14) . . ?
C5 C6 C1 119.36(16) . . ?
C5 C6 C13 125.00(17) . . ?
C1 C6 C13 115.65(16) . . ?
C12 C7 C8 119.33(18) . . ?
C12 C7 C4 128.63(18) . . ?
C8 C7 C4 112.04(17) . . ?
C9 C8 C7 121.47(18) . . ?
C9 C8 S1 126.56(16) . . ?
C7 C8 S1 111.97(14) . . ?
C10 C9 C8 118.09(19) . . ?
C10 C9 H1 121.0 . . ?
C8 C9 H1 121.0 . . ?
C9 C10 C11 121.20(19) . . ?
C9 C10 H2A 119.4 . . ?
C11 C10 H2A 119.4 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H3A 119.9 . . ?
C10 C11 H3A 119.9 . . ?
C11 C12 C7 119.66(19) . . ?
C11 C12 H4 120.2 . . ?
C7 C12 H4 120.2 . . ?
N1 C13 C14 119.29(17) . . ?
N1 C13 C6 113.81(16) . . ?
C14 C13 C6 126.87(18) . . ?
C15 C14 C13 120.07(19) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 119.45(19) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 118.73(19) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
N1 C17 C16 122.2(2) . . ?
N1 C17 H7 118.9 . . ?
C16 C17 H7 118.9 . . ?
C19 C18 C23 118.39(18) . . ?
C19 C18 P1 118.33(15) . . ?
C23 C18 P1 123.26(15) . . ?
C20 C19 C18 121.67(19) . . ?
C20 C19 H18 119.2 . . ?
C18 C19 H18 119.2 . . ?
C19 C20 C21 119.32(19) . . ?
C19 C20 H19 120.3 . . ?
C21 C20 H19 120.3 . . ?
O1 C21 C22 115.7(2) . . ?
O1 C21 C20 124.8(2) . . ?
C22 C21 C20 119.51(19) . . ?
C23 C22 C21 120.8(2) . . ?
C23 C22 H20 119.6 . . ?
C21 C22 H20 119.6 . . ?
C22 C23 C18 120.25(19) . . ?
C22 C23 H21 119.9 . . ?
C18 C23 H21 119.9 . . ?
C29 C24 C25 118.18(18) . . ?
C29 C24 P1 122.11(15) . . ?
C25 C24 P1 119.68(15) . . ?
C26 C25 C24 120.88(19) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 120.37(19) . . ?
C25 C26 H8 119.8 . . ?
C27 C26 H8 119.8 . . ?
O2 C27 C26 115.75(18) . . ?
O2 C27 C28 124.43(19) . . ?
C26 C27 C28 119.81(19) . . ?
C29 C28 C27 119.39(19) . . ?
C29 C28 H12 120.3 . . ?
C27 C28 H12 120.3 . . ?
C28 C29 C24 121.28(19) . . ?
C28 C29 H13 119.4 . . ?
C24 C29 H13 119.4 . . ?
C35 C30 C31 118.39(17) . . ?
C35 C30 P1 121.72(15) . . ?
C31 C30 P1 119.88(14) . . ?
C32 C31 C30 121.37(18) . . ?
C32 C31 H28 119.3 . . ?
C30 C31 H28 119.3 . . ?
C31 C32 C33 119.26(18) . . ?
C31 C32 H27 120.4 . . ?
C33 C32 H27 120.4 . . ?
O3 C33 C34 115.68(17) . . ?
O3 C33 C32 124.31(18) . . ?
C34 C33 C32 120.01(17) . . ?
C33 C34 C35 120.25(18) . . ?
C33 C34 H26 119.9 . . ?
C35 C34 H26 119.9 . . ?
C30 C35 C34 120.67(18) . . ?
C30 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
O3 C36 H22 109.5 . . ?
O3 C36 H23 109.5 . . ?
H22 C36 H23 109.5 . . ?
O3 C36 H24 109.5 . . ?
H22 C36 H24 109.5 . . ?
H23 C36 H24 109.5 . . ?
O2 C37 H9 109.5 . . ?
O2 C37 H10 109.5 . . ?
H9 C37 H10 109.5 . . ?
O2 C37 H11 109.5 . . ?
H9 C37 H11 109.5 . . ?
H10 C37 H11 109.5 . . ?
O1 C38 H38 109.5 . . ?
O1 C38 H38A 109.5 . . ?
H38 C38 H38A 109.5 . . ?
O1 C38 H17 109.5 . . ?
H38 C38 H17 109.5 . . ?
H38A C38 H17 109.5 . . ?
C17 N1 C13 120.23(17) . . ?
C17 N1 Pt1 123.98(14) . . ?
C13 N1 Pt1 115.34(12) . . ?
C21 O1 C38 117.53(19) . . ?
C27 O2 C37 117.85(17) . . ?
C33 O3 C36 117.60(16) . . ?
C24 P1 C18 108.43(9) . . ?
C24 P1 C30 102.24(9) . . ?
C18 P1 C30 102.54(9) . . ?
C24 P1 Pt1 115.01(6) . . ?
C18 P1 Pt1 109.97(6) . . ?
C30 P1 Pt1 117.57(6) . . ?
C1 Pt1 N1 80.25(7) . . ?
C1 Pt1 P1 96.26(5) . . ?
N1 Pt1 P1 170.58(5) . . ?
C1 Pt1 Cl1 169.32(5) . . ?
N1 Pt1 Cl1 92.43(5) . . ?
P1 Pt1 Cl1 92.127(18) . . ?
C8 S1 C5 92.21(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
C6 C1 C2 C3 0.4(3) . . . . ?
Pt1 C1 C2 C3 174.23(15) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C2 C3 C4 C7 179.50(19) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C7 C4 C5 C6 -179.82(17) . . . . ?
C3 C4 C5 S1 -178.80(15) . . . . ?
C7 C4 C5 S1 0.9(2) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
S1 C5 C6 C1 179.48(15) . . . . ?
C4 C5 C6 C13 -179.69(17) . . . . ?
S1 C5 C6 C13 -0.6(3) . . . . ?
C2 C1 C6 C5 -0.8(3) . . . . ?
Pt1 C1 C6 C5 -175.36(14) . . . . ?
C2 C1 C6 C13 179.25(17) . . . . ?
Pt1 C1 C6 C13 4.7(2) . . . . ?
C3 C4 C7 C12 -1.0(3) . . . . ?
C5 C4 C7 C12 179.30(19) . . . . ?
C3 C4 C7 C8 178.51(19) . . . . ?
C5 C4 C7 C8 -1.2(2) . . . . ?
C12 C7 C8 C9 0.9(3) . . . . ?
C4 C7 C8 C9 -178.72(18) . . . . ?
C12 C7 C8 S1 -179.53(15) . . . . ?
C4 C7 C8 S1 0.9(2) . . . . ?
C7 C8 C9 C10 -1.3(3) . . . . ?
S1 C8 C9 C10 179.12(16) . . . . ?
C8 C9 C10 C11 0.7(3) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C10 C11 C12 C7 -0.8(3) . . . . ?
C8 C7 C12 C11 0.2(3) . . . . ?
C4 C7 C12 C11 179.7(2) . . . . ?
C5 C6 C13 N1 172.87(17) . . . . ?
C1 C6 C13 N1 -7.2(2) . . . . ?
C5 C6 C13 C14 -9.3(3) . . . . ?
C1 C6 C13 C14 170.68(19) . . . . ?
N1 C13 C14 C15 0.0(3) . . . . ?
C6 C13 C14 C15 -177.72(19) . . . . ?
C13 C14 C15 C16 -1.5(3) . . . . ?
C14 C15 C16 C17 2.1(3) . . . . ?
C15 C16 C17 N1 -1.3(3) . . . . ?
C23 C18 C19 C20 -0.4(3) . . . . ?
P1 C18 C19 C20 178.08(15) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C19 C20 C21 O1 179.86(19) . . . . ?
C19 C20 C21 C22 0.3(3) . . . . ?
O1 C21 C22 C23 179.4(2) . . . . ?
C20 C21 C22 C23 -1.0(3) . . . . ?
C21 C22 C23 C18 1.0(3) . . . . ?
C19 C18 C23 C22 -0.3(3) . . . . ?
P1 C18 C23 C22 -178.70(16) . . . . ?
C29 C24 C25 C26 -1.8(3) . . . . ?
P1 C24 C25 C26 179.98(16) . . . . ?
C24 C25 C26 C27 -0.8(3) . . . . ?
C25 C26 C27 O2 -176.48(19) . . . . ?
C25 C26 C27 C28 2.8(3) . . . . ?
O2 C27 C28 C29 177.12(19) . . . . ?
C26 C27 C28 C29 -2.1(3) . . . . ?
C27 C28 C29 C24 -0.6(3) . . . . ?
C25 C24 C29 C28 2.5(3) . . . . ?
P1 C24 C29 C28 -179.33(16) . . . . ?
C35 C30 C31 C32 1.4(3) . . . . ?
P1 C30 C31 C32 -178.83(16) . . . . ?
C30 C31 C32 C33 0.1(3) . . . . ?
C31 C32 C33 O3 178.19(19) . . . . ?
C31 C32 C33 C34 -1.8(3) . . . . ?
O3 C33 C34 C35 -177.98(19) . . . . ?
C32 C33 C34 C35 2.0(3) . . . . ?
C31 C30 C35 C34 -1.2(3) . . . . ?
P1 C30 C35 C34 179.04(16) . . . . ?
C33 C34 C35 C30 -0.5(3) . . . . ?
C16 C17 N1 C13 -0.2(3) . . . . ?
C16 C17 N1 Pt1 171.74(16) . . . . ?
C14 C13 N1 C17 0.9(3) . . . . ?
C6 C13 N1 C17 178.88(17) . . . . ?
C14 C13 N1 Pt1 -171.78(14) . . . . ?
C6 C13 N1 Pt1 6.2(2) . . . . ?
C22 C21 O1 C38 176.9(2) . . . . ?
C20 C21 O1 C38 -2.6(3) . . . . ?
C26 C27 O2 C37 174.33(19) . . . . ?
C28 C27 O2 C37 -4.9(3) . . . . ?
C34 C33 O3 C36 175.9(2) . . . . ?
C32 C33 O3 C36 -4.0(3) . . . . ?
C29 C24 P1 C18 72.67(18) . . . . ?
C25 C24 P1 C18 -109.14(17) . . . . ?
C29 C24 P1 C30 -35.18(19) . . . . ?
C25 C24 P1 C30 143.02(16) . . . . ?
C29 C24 P1 Pt1 -163.78(15) . . . . ?
C25 C24 P1 Pt1 14.41(18) . . . . ?
C19 C18 P1 C24 154.53(15) . . . . ?
C23 C18 P1 C24 -27.09(19) . . . . ?
C19 C18 P1 C30 -97.83(16) . . . . ?
C23 C18 P1 C30 80.55(18) . . . . ?
C19 C18 P1 Pt1 28.00(17) . . . . ?
C23 C18 P1 Pt1 -153.62(15) . . . . ?
C35 C30 P1 C24 127.94(17) . . . . ?
C31 C30 P1 C24 -51.83(18) . . . . ?
C35 C30 P1 C18 15.63(19) . . . . ?
C31 C30 P1 C18 -164.14(16) . . . . ?
C35 C30 P1 Pt1 -105.09(16) . . . . ?
C31 C30 P1 Pt1 75.14(17) . . . . ?
C9 C8 S1 C5 179.26(19) . . . . ?
C7 C8 S1 C5 -0.33(15) . . . . ?
C4 C5 S1 C8 -0.34(15) . . . . ?
C6 C5 S1 C8 -179.54(18) . . . . ?

_refine_diff_density_max         0.760
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.080


_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1529876'
_audit_update_record             
;
2017-01-27 deposited with the CCDC.
2017-02-22 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         'C35 H25 Cl N P Pt S, C H2 Cl2'
_chemical_formula_sum            'C36 H27 Cl3 N P Pt S'
_chemical_formula_weight         838.05

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

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

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

_cell_length_a                   19.685(3)
_cell_length_b                   9.0677(13)
_cell_length_c                   18.272(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.318(4)
_cell_angle_gamma                90
_cell_volume                     3038.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9255
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      35.15
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.014
_exptl_absorpt_coefficient_mu    5.032
_shelx_estimated_absorpt_T_min   0.464
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_reflns_number            40002
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.110
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6571
_reflns_number_gt                5506
_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       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond v.4.03 (Brandenburg, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0226P)²+19.0052P] 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         6571
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0807
_refine_ls_wR_factor_gt          0.0769
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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 0.3743(3) 0.5090(6) 0.5284(3) 0.0157(12) Uani 1 1 d . . . . .
C2 C 0.3737(3) 0.4071(6) 0.5857(3) 0.0127(11) Uani 1 1 d . . . . .
H1 H 0.3322 0.3452 0.5753 0.015 Uiso 1 1 calc R U . . .
C3 C 0.4305(3) 0.3929(6) 0.6563(3) 0.0160(12) Uani 1 1 d . . . . .
H2 H 0.4271 0.3245 0.6942 0.019 Uiso 1 1 calc R U . . .
C4 C 0.4930(3) 0.4782(6) 0.6727(3) 0.0148(11) Uani 1 1 d . . . . .
C5 C 0.4976(3) 0.5777(6) 0.6155(3) 0.0119(11) Uani 1 1 d . . . . .
C6 C 0.4391(3) 0.5936(6) 0.5430(3) 0.0132(11) Uani 1 1 d . . . . .
C7 C 0.5573(3) 0.4775(6) 0.7431(3) 0.0143(11) Uani 1 1 d . . . . .
C8 C 0.6108(3) 0.5741(6) 0.7388(3) 0.0169(12) Uani 1 1 d . . . . .
C9 C 0.6773(3) 0.5906(6) 0.7996(3) 0.0191(12) Uani 1 1 d . . . . .
H3 H 0.7130 0.6569 0.7952 0.023 Uiso 1 1 calc R U . . .
C10 C 0.6905(3) 0.5081(7) 0.8669(4) 0.0209(13) Uani 1 1 d . . . . .
H4 H 0.7356 0.5181 0.9097 0.025 Uiso 1 1 calc R U . . .
C11 C 0.6379(3) 0.4100(6) 0.8725(3) 0.0190(12) Uani 1 1 d . . . . .
H5 H 0.6475 0.3540 0.9191 0.023 Uiso 1 1 calc R U . . .
C12 C 0.5720(3) 0.3934(6) 0.8109(3) 0.0175(12) Uani 1 1 d . . . . .
H6 H 0.5370 0.3249 0.8148 0.021 Uiso 1 1 calc R U . . .
C13 C 0.4388(3) 0.6896(6) 0.4784(3) 0.0144(11) Uani 1 1 d . . . . .
C14 C 0.4941(3) 0.7871(6) 0.4795(4) 0.0200(12) Uani 1 1 d . . . . .
H10 H 0.5362 0.7979 0.5257 0.024 Uiso 1 1 calc R U . . .
C15 C 0.4872(4) 0.8682(7) 0.4129(4) 0.0231(13) Uani 1 1 d . . . . .
H9 H 0.5245 0.9350 0.4135 0.028 Uiso 1 1 calc R U . . .
C16 C 0.4264(3) 0.8517(6) 0.3461(4) 0.0206(13) Uani 1 1 d . . . . .
H8 H 0.4208 0.9063 0.2999 0.025 Uiso 1 1 calc R U . . .
C17 C 0.3732(3) 0.7531(6) 0.3480(3) 0.0164(12) Uani 1 1 d . . . . .
H7 H 0.3310 0.7401 0.3020 0.020 Uiso 1 1 calc R U . . .
C18 C 0.1146(3) 0.4720(6) 0.3850(3) 0.0133(11) Uani 1 1 d . . . . .
C19 C 0.0750(3) 0.5787(6) 0.4060(4) 0.0202(13) Uani 1 1 d . . . . .
H16 H 0.0968 0.6304 0.4541 0.024 Uiso 1 1 calc R U . . .
C20 C 0.0039(4) 0.6116(7) 0.3580(4) 0.0255(14) Uani 1 1 d . . . . .
H17 H -0.0224 0.6862 0.3729 0.031 Uiso 1 1 calc R U . . .
C21 C -0.0288(3) 0.5354(7) 0.2882(4) 0.0236(13) Uani 1 1 d . . . . .
H18 H -0.0778 0.5558 0.2558 0.028 Uiso 1 1 calc R U . . .
C22 C 0.0107(3) 0.4296(7) 0.2663(3) 0.0203(12) Uani 1 1 d . . . . .
H19 H -0.0113 0.3775 0.2183 0.024 Uiso 1 1 calc R U . . .
C23 C 0.0818(3) 0.3992(6) 0.3136(3) 0.0175(12) Uani 1 1 d . . . . .
H20 H 0.1087 0.3279 0.2973 0.021 Uiso 1 1 calc R U . . .
C24 C 0.2098(3) 0.2280(6) 0.4394(3) 0.0134(11) Uani 1 1 d . . . . .
C25 C 0.1515(3) 0.1396(6) 0.4383(3) 0.0188(12) Uani 1 1 d . . . . .
H25 H 0.1100 0.1832 0.4444 0.023 Uiso 1 1 calc R U . . .
C26 C 0.1537(4) -0.0116(7) 0.4282(4) 0.0260(14) Uani 1 1 d . . . . .
H24 H 0.1143 -0.0716 0.4287 0.031 Uiso 1 1 calc R U . . .
C27 C 0.2133(4) -0.0748(7) 0.4176(4) 0.0331(17) Uani 1 1 d . . . . .
H23 H 0.2142 -0.1781 0.4092 0.040 Uiso 1 1 calc R U . . .
C28 C 0.2714(4) 0.0111(7) 0.4190(4) 0.0305(16) Uani 1 1 d . . . . .
H22 H 0.3127 -0.0332 0.4127 0.037 Uiso 1 1 calc R U . . .
C29 C 0.2699(3) 0.1627(7) 0.4297(3) 0.0204(13) Uani 1 1 d . . . . .
H21 H 0.3101 0.2218 0.4305 0.024 Uiso 1 1 calc R U . . .
C30 C 0.2071(3) 0.4672(6) 0.5458(3) 0.0126(10) Uani 1 1 d . . . . .
C31 C 0.1874(3) 0.3650(6) 0.5912(3) 0.0164(12) Uani 1 1 d . . . . .
H11 H 0.1731 0.2684 0.5715 0.020 Uiso 1 1 calc R U . . .
C32 C 0.1886(3) 0.4034(7) 0.6651(3) 0.0201(13) Uani 1 1 d . . . . .
H12 H 0.1761 0.3326 0.6963 0.024 Uiso 1 1 calc R U . . .
C33 C 0.2080(3) 0.5445(7) 0.6932(3) 0.0230(13) Uani 1 1 d . . . . .
H13 H 0.2084 0.5707 0.7437 0.028 Uiso 1 1 calc R U . . .
C34 C 0.2269(3) 0.6477(7) 0.6486(3) 0.0189(12) Uani 1 1 d . . . . .
H14 H 0.2400 0.7448 0.6681 0.023 Uiso 1 1 calc R U . . .
C35 C 0.2266(3) 0.6090(6) 0.5749(3) 0.0166(12) Uani 1 1 d . . . . .
H15 H 0.2398 0.6799 0.5441 0.020 Uiso 1 1 calc R U . . .
C36 C 0.0623(5) 0.6487(9) 0.1329(4) 0.0427(19) Uani 1 1 d . . . . .
H26 H 0.1072 0.6895 0.1728 0.051 Uiso 1 1 calc R U . . .
H27 H 0.0264 0.6326 0.1584 0.051 Uiso 1 1 calc R U . . .
N1 N 0.3794(2) 0.6754(5) 0.4126(3) 0.0131(9) Uani 1 1 d . . . . .
P1 P 0.20754(8) 0.42712(15) 0.44834(8) 0.0119(3) Uani 1 1 d . . . . .
S1 S 0.58231(8) 0.66760(15) 0.64881(8) 0.0159(3) Uani 1 1 d . . . . .
Cl1 Cl 0.21654(8) 0.59455(17) 0.29397(8) 0.0225(3) Uani 1 1 d . . . . .
Cl2 Cl 0.08282(15) 0.4805(3) 0.10063(14) 0.0624(6) Uani 1 1 d . . . . .
Cl3 Cl 0.02688(11) 0.7782(2) 0.05693(11) 0.0423(4) Uani 1 1 d . . . . .
Pt1 Pt 0.29645(2) 0.54563(2) 0.42395(2) 0.01171(6) 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 1.400(7) . ?
C1 C6 1.428(8) . ?
C1 Pt1 1.994(6) . ?
C2 C3 1.371(8) . ?
C2 H1 0.9500 . ?
C3 C4 1.391(8) . ?
C3 H2 0.9500 . ?
C4 C5 1.408(7) . ?
C4 C7 1.441(8) . ?
C5 C6 1.411(8) . ?
C5 S1 1.755(5) . ?
C6 C13 1.466(7) . ?
C7 C12 1.393(8) . ?
C7 C8 1.393(8) . ?
C8 C9 1.384(8) . ?
C8 S1 1.752(6) . ?
C9 C10 1.381(9) . ?
C9 H3 0.9500 . ?
C10 C11 1.396(8) . ?
C10 H4 0.9500 . ?
C11 C12 1.382(8) . ?
C11 H5 0.9500 . ?
C12 H6 0.9500 . ?
C13 N1 1.345(7) . ?
C13 C14 1.396(8) . ?
C14 C15 1.385(8) . ?
C14 H10 0.9500 . ?
C15 C16 1.373(9) . ?
C15 H9 0.9500 . ?
C16 C17 1.387(8) . ?
C16 H8 0.9500 . ?
C17 N1 1.340(7) . ?
C17 H7 0.9500 . ?
C18 C19 1.383(8) . ?
C18 C23 1.394(8) . ?
C18 P1 1.820(6) . ?
C19 C20 1.387(9) . ?
C19 H16 0.9500 . ?
C20 C21 1.385(9) . ?
C20 H17 0.9500 . ?
C21 C22 1.383(8) . ?
C21 H18 0.9500 . ?
C22 C23 1.378(8) . ?
C22 H19 0.9500 . ?
C23 H20 0.9500 . ?
C24 C29 1.391(8) . ?
C24 C25 1.395(8) . ?
C24 P1 1.815(5) . ?
C25 C26 1.385(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(10) . ?
C26 H24 0.9500 . ?
C27 C28 1.376(10) . ?
C27 H23 0.9500 . ?
C28 C29 1.390(8) . ?
C28 H22 0.9500 . ?
C29 H21 0.9500 . ?
C30 C31 1.389(8) . ?
C30 C35 1.391(8) . ?
C30 P1 1.820(5) . ?
C31 C32 1.387(8) . ?
C31 H11 0.9500 . ?
C32 C33 1.380(9) . ?
C32 H12 0.9500 . ?
C33 C34 1.379(8) . ?
C33 H13 0.9500 . ?
C34 C35 1.389(7) . ?
C34 H14 0.9500 . ?
C35 H15 0.9500 . ?
C36 Cl2 1.735(8) . ?
C36 Cl3 1.757(8) . ?
C36 H26 0.9900 . ?
C36 H27 0.9900 . ?
N1 Pt1 2.083(4) . ?
P1 Pt1 2.2325(14) . ?
Cl1 Pt1 2.3655(14) . ?

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 117.7(5) . . ?
C2 C1 Pt1 127.8(4) . . ?
C6 C1 Pt1 114.4(4) . . ?
C3 C2 C1 122.6(5) . . ?
C3 C2 H1 118.7 . . ?
C1 C2 H1 118.7 . . ?
C2 C3 C4 120.4(5) . . ?
C2 C3 H2 119.8 . . ?
C4 C3 H2 119.8 . . ?
C3 C4 C5 119.1(5) . . ?
C3 C4 C7 127.7(5) . . ?
C5 C4 C7 113.2(5) . . ?
C4 C5 C6 120.8(5) . . ?
C4 C5 S1 110.4(4) . . ?
C6 C5 S1 128.8(4) . . ?
C5 C6 C1 119.3(5) . . ?
C5 C6 C13 125.4(5) . . ?
C1 C6 C13 115.3(5) . . ?
C12 C7 C8 118.5(5) . . ?
C12 C7 C4 128.9(5) . . ?
C8 C7 C4 112.5(5) . . ?
C9 C8 C7 122.5(5) . . ?
C9 C8 S1 126.0(5) . . ?
C7 C8 S1 111.5(4) . . ?
C10 C9 C8 118.2(5) . . ?
C10 C9 H3 120.9 . . ?
C8 C9 H3 120.9 . . ?
C9 C10 C11 120.4(6) . . ?
C9 C10 H4 119.8 . . ?
C11 C10 H4 119.8 . . ?
C12 C11 C10 120.8(6) . . ?
C12 C11 H5 119.6 . . ?
C10 C11 H5 119.6 . . ?
C11 C12 C7 119.6(5) . . ?
C11 C12 H6 120.2 . . ?
C7 C12 H6 120.2 . . ?
N1 C13 C14 119.6(5) . . ?
N1 C13 C6 114.2(5) . . ?
C14 C13 C6 126.2(6) . . ?
C15 C14 C13 119.8(6) . . ?
C15 C14 H10 120.1 . . ?
C13 C14 H10 120.1 . . ?
C16 C15 C14 119.9(6) . . ?
C16 C15 H9 120.1 . . ?
C14 C15 H9 120.1 . . ?
C15 C16 C17 118.0(5) . . ?
C15 C16 H8 121.0 . . ?
C17 C16 H8 121.0 . . ?
N1 C17 C16 122.2(6) . . ?
N1 C17 H7 118.9 . . ?
C16 C17 H7 118.9 . . ?
C19 C18 C23 118.3(5) . . ?
C19 C18 P1 121.2(4) . . ?
C23 C18 P1 120.5(4) . . ?
C18 C19 C20 121.1(6) . . ?
C18 C19 H16 119.5 . . ?
C20 C19 H16 119.5 . . ?
C21 C20 C19 120.0(6) . . ?
C21 C20 H17 120.0 . . ?
C19 C20 H17 120.0 . . ?
C22 C21 C20 119.4(6) . . ?
C22 C21 H18 120.3 . . ?
C20 C21 H18 120.3 . . ?
C23 C22 C21 120.4(5) . . ?
C23 C22 H19 119.8 . . ?
C21 C22 H19 119.8 . . ?
C22 C23 C18 120.8(5) . . ?
C22 C23 H20 119.6 . . ?
C18 C23 H20 119.6 . . ?
C29 C24 C25 119.2(5) . . ?
C29 C24 P1 119.0(4) . . ?
C25 C24 P1 121.8(4) . . ?
C26 C25 C24 120.3(6) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 119.9(6) . . ?
C27 C26 H24 120.1 . . ?
C25 C26 H24 120.1 . . ?
C28 C27 C26 120.3(6) . . ?
C28 C27 H23 119.9 . . ?
C26 C27 H23 119.9 . . ?
C27 C28 C29 120.2(6) . . ?
C27 C28 H22 119.9 . . ?
C29 C28 H22 119.9 . . ?
C28 C29 C24 120.1(6) . . ?
C28 C29 H21 120.0 . . ?
C24 C29 H21 120.0 . . ?
C31 C30 C35 119.1(5) . . ?
C31 C30 P1 123.5(4) . . ?
C35 C30 P1 117.4(4) . . ?
C32 C31 C30 120.3(5) . . ?
C32 C31 H11 119.9 . . ?
C30 C31 H11 119.9 . . ?
C33 C32 C31 120.0(5) . . ?
C33 C32 H12 120.0 . . ?
C31 C32 H12 120.0 . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H13 119.8 . . ?
C32 C33 H13 119.8 . . ?
C33 C34 C35 119.7(5) . . ?
C33 C34 H14 120.1 . . ?
C35 C34 H14 120.1 . . ?
C34 C35 C30 120.5(5) . . ?
C34 C35 H15 119.8 . . ?
C30 C35 H15 119.8 . . ?
Cl2 C36 Cl3 113.2(4) . . ?
Cl2 C36 H26 108.9 . . ?
Cl3 C36 H26 108.9 . . ?
Cl2 C36 H27 108.9 . . ?
Cl3 C36 H27 108.9 . . ?
H26 C36 H27 107.8 . . ?
C17 N1 C13 120.5(5) . . ?
C17 N1 Pt1 124.1(4) . . ?
C13 N1 Pt1 115.1(3) . . ?
C24 P1 C18 102.5(3) . . ?
C24 P1 C30 107.2(2) . . ?
C18 P1 C30 102.5(2) . . ?
C24 P1 Pt1 114.47(18) . . ?
C18 P1 Pt1 116.45(17) . . ?
C30 P1 Pt1 112.47(18) . . ?
C8 S1 C5 92.3(3) . . ?
C1 Pt1 N1 80.3(2) . . ?
C1 Pt1 P1 96.56(16) . . ?
N1 Pt1 P1 172.53(12) . . ?
C1 Pt1 Cl1 172.55(15) . . ?
N1 Pt1 Cl1 93.04(13) . . ?
P1 Pt1 Cl1 90.41(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
C6 C1 C2 C3 4.2(8) . . . . ?
Pt1 C1 C2 C3 -179.2(4) . . . . ?
C1 C2 C3 C4 -2.0(8) . . . . ?
C2 C3 C4 C5 -0.8(8) . . . . ?
C2 C3 C4 C7 -179.9(5) . . . . ?
C3 C4 C5 C6 1.3(8) . . . . ?
C7 C4 C5 C6 -179.4(5) . . . . ?
C3 C4 C5 S1 -178.2(4) . . . . ?
C7 C4 C5 S1 1.0(6) . . . . ?
C4 C5 C6 C1 0.9(8) . . . . ?
S1 C5 C6 C1 -179.6(4) . . . . ?
C4 C5 C6 C13 -177.8(5) . . . . ?
S1 C5 C6 C13 1.7(8) . . . . ?
C2 C1 C6 C5 -3.6(7) . . . . ?
Pt1 C1 C6 C5 179.4(4) . . . . ?
C2 C1 C6 C13 175.2(5) . . . . ?
Pt1 C1 C6 C13 -1.8(6) . . . . ?
C3 C4 C7 C12 -0.4(9) . . . . ?
C5 C4 C7 C12 -179.6(5) . . . . ?
C3 C4 C7 C8 178.2(5) . . . . ?
C5 C4 C7 C8 -1.0(7) . . . . ?
C12 C7 C8 C9 -0.7(8) . . . . ?
C4 C7 C8 C9 -179.5(5) . . . . ?
C12 C7 C8 S1 179.3(4) . . . . ?
C4 C7 C8 S1 0.5(6) . . . . ?
C7 C8 C9 C10 -0.3(8) . . . . ?
S1 C8 C9 C10 179.7(4) . . . . ?
C8 C9 C10 C11 0.6(8) . . . . ?
C9 C10 C11 C12 0.2(9) . . . . ?
C10 C11 C12 C7 -1.3(8) . . . . ?
C8 C7 C12 C11 1.5(8) . . . . ?
C4 C7 C12 C11 -180.0(5) . . . . ?
C5 C6 C13 N1 174.1(5) . . . . ?
C1 C6 C13 N1 -4.7(7) . . . . ?
C5 C6 C13 C14 -4.1(9) . . . . ?
C1 C6 C13 C14 177.1(5) . . . . ?
N1 C13 C14 C15 -0.1(8) . . . . ?
C6 C13 C14 C15 178.1(5) . . . . ?
C13 C14 C15 C16 -0.3(9) . . . . ?
C14 C15 C16 C17 0.1(9) . . . . ?
C15 C16 C17 N1 0.5(8) . . . . ?
C23 C18 C19 C20 0.9(9) . . . . ?
P1 C18 C19 C20 -179.3(5) . . . . ?
C18 C19 C20 C21 0.9(9) . . . . ?
C19 C20 C21 C22 -1.6(9) . . . . ?
C20 C21 C22 C23 0.4(9) . . . . ?
C21 C22 C23 C18 1.4(9) . . . . ?
C19 C18 C23 C22 -2.1(8) . . . . ?
P1 C18 C23 C22 178.2(4) . . . . ?
C29 C24 C25 C26 0.4(9) . . . . ?
P1 C24 C25 C26 177.5(5) . . . . ?
C24 C25 C26 C27 -1.4(9) . . . . ?
C25 C26 C27 C28 1.8(10) . . . . ?
C26 C27 C28 C29 -1.3(10) . . . . ?
C27 C28 C29 C24 0.3(10) . . . . ?
C25 C24 C29 C28 0.1(9) . . . . ?
P1 C24 C29 C28 -177.0(5) . . . . ?
C35 C30 C31 C32 -1.2(8) . . . . ?
P1 C30 C31 C32 179.8(4) . . . . ?
C30 C31 C32 C33 1.2(9) . . . . ?
C31 C32 C33 C34 -0.5(9) . . . . ?
C32 C33 C34 C35 -0.3(9) . . . . ?
C33 C34 C35 C30 0.3(9) . . . . ?
C31 C30 C35 C34 0.4(8) . . . . ?
P1 C30 C35 C34 179.5(4) . . . . ?
C16 C17 N1 C13 -0.9(8) . . . . ?
C16 C17 N1 Pt1 172.1(4) . . . . ?
C14 C13 N1 C17 0.6(8) . . . . ?
C6 C13 N1 C17 -177.7(5) . . . . ?
C14 C13 N1 Pt1 -172.9(4) . . . . ?
C6 C13 N1 Pt1 8.7(6) . . . . ?
C29 C24 P1 C18 136.1(5) . . . . ?
C25 C24 P1 C18 -41.0(5) . . . . ?
C29 C24 P1 C30 -116.5(5) . . . . ?
C25 C24 P1 C30 66.5(5) . . . . ?
C29 C24 P1 Pt1 9.0(5) . . . . ?
C25 C24 P1 Pt1 -168.0(4) . . . . ?
C19 C18 P1 C24 140.5(5) . . . . ?
C23 C18 P1 C24 -39.8(5) . . . . ?
C19 C18 P1 C30 29.4(5) . . . . ?
C23 C18 P1 C30 -150.9(4) . . . . ?
C19 C18 P1 Pt1 -93.8(5) . . . . ?
C23 C18 P1 Pt1 86.0(5) . . . . ?
C31 C30 P1 C24 -19.2(5) . . . . ?
C35 C30 P1 C24 161.7(4) . . . . ?
C31 C30 P1 C18 88.3(5) . . . . ?
C35 C30 P1 C18 -90.8(5) . . . . ?
C31 C30 P1 Pt1 -145.9(4) . . . . ?
C35 C30 P1 Pt1 35.1(5) . . . . ?
C9 C8 S1 C5 -180.0(5) . . . . ?
C7 C8 S1 C5 0.0(4) . . . . ?
C4 C5 S1 C8 -0.6(4) . . . . ?
C6 C5 S1 C8 179.9(5) . . . . ?

_refine_diff_density_max         1.373
_refine_diff_density_min         -2.382
_refine_diff_density_rms         0.166


_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1529884'
_audit_update_record             
;
2017-01-27 deposited with the CCDC.
2017-02-22 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         'C38 H22 Cl F9 N P Pt S'
_chemical_formula_sum            'C38 H22 Cl F9 N P Pt S'
_chemical_formula_weight         957.13

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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   15.7792(3)
_cell_length_b                   24.0043(5)
_cell_length_c                   39.2309(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14859.4(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9854
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      30.00
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_F_000             7424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.618
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.196
_exptl_absorpt_coefficient_mu    4.022
_shelx_estimated_absorpt_T_min   0.190
_shelx_estimated_absorpt_T_max   0.506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.361
_exptl_absorpt_correction_T_max  0.455
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_reflns_number            97349
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.629
_diffrn_reflns_theta_max         30.014
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21577
_reflns_number_gt                16506
_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       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond v.4.03 (Brandenburg, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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)+(0.0224P)²+13.6731P] 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         21577
_refine_ls_number_parameters     965
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0630
_refine_ls_wR_factor_gt          0.0581
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.027
_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 0.10521(18) 0.90108(13) 0.19726(8) 0.0175(6) Uani 1 1 d . . . . .
C2 C 0.0697(2) 0.86037(13) 0.17614(8) 0.0220(7) Uani 1 1 d . . . . .
H2 H 0.0707 0.8662 0.1522 0.026 Uiso 1 1 calc R U . . .
C3 C 0.0331(2) 0.81212(14) 0.18840(9) 0.0250(7) Uani 1 1 d . . . . .
H3 H 0.0098 0.7855 0.1731 0.030 Uiso 1 1 calc R U . . .
C4 C 0.03064(18) 0.80284(13) 0.22340(8) 0.0203(6) Uani 1 1 d . . . . .
C5 C 0.06517(18) 0.84281(13) 0.24557(8) 0.0195(6) Uani 1 1 d . . . . .
C6 C 0.10270(18) 0.89208(13) 0.23299(8) 0.0179(6) Uani 1 1 d . . . . .
C7 C -0.0045(2) 0.75471(14) 0.24129(9) 0.0259(7) Uani 1 1 d . . . . .
C8 C 0.0048(2) 0.75920(14) 0.27646(10) 0.0287(8) Uani 1 1 d . . . . .
C9 C -0.0221(2) 0.71751(16) 0.29888(11) 0.0388(10) Uani 1 1 d . . . . .
H9 H -0.0147 0.7211 0.3228 0.047 Uiso 1 1 calc R U . . .
C10 C -0.0600(2) 0.67086(17) 0.28486(13) 0.0465(11) Uani 1 1 d . . . . .
H10 H -0.0790 0.6418 0.2994 0.056 Uiso 1 1 calc R U . . .
C11 C -0.0706(2) 0.66600(16) 0.24995(13) 0.0435(11) Uani 1 1 d . . . . .
H11 H -0.0972 0.6336 0.2410 0.052 Uiso 1 1 calc R U . . .
C12 C -0.0434(2) 0.70713(15) 0.22772(11) 0.0336(9) Uani 1 1 d . . . . .
H12 H -0.0510 0.7032 0.2038 0.040 Uiso 1 1 calc R U . . .
C13 C 0.13791(18) 0.93666(13) 0.25435(7) 0.0175(6) Uani 1 1 d . . . . .
C14 C 0.1481(2) 0.93624(14) 0.28947(8) 0.0249(7) Uani 1 1 d . . . . .
H14 H 0.1324 0.9041 0.3022 0.030 Uiso 1 1 calc R U . . .
C15 C 0.1810(2) 0.98226(15) 0.30617(9) 0.0287(8) Uani 1 1 d . . . . .
H15 H 0.1872 0.9821 0.3303 0.034 Uiso 1 1 calc R U . . .
C16 C 0.2045(2) 1.02825(15) 0.28751(9) 0.0282(8) Uani 1 1 d . . . . .
H16 H 0.2263 1.0605 0.2985 0.034 Uiso 1 1 calc R U . . .
C17 C 0.1960(2) 1.02662(14) 0.25269(8) 0.0250(7) Uani 1 1 d . . . . .
H17 H 0.2135 1.0580 0.2397 0.030 Uiso 1 1 calc R U . . .
C18 C 0.20516(19) 0.89624(13) 0.11343(8) 0.0213(7) Uani 1 1 d . . . . .
C19 C 0.2510(2) 0.86463(14) 0.13694(9) 0.0257(7) Uani 1 1 d . . . . .
H19 H 0.2497 0.8740 0.1605 0.031 Uiso 1 1 calc R U . . .
C20 C 0.2988(2) 0.81932(15) 0.12577(10) 0.0332(8) Uani 1 1 d . . . . .
H20 H 0.3303 0.7979 0.1417 0.040 Uiso 1 1 calc R U . . .
C21 C 0.3004(2) 0.80548(15) 0.09194(10) 0.0327(8) Uani 1 1 d . . . . .
C22 C 0.2557(2) 0.83642(15) 0.06842(9) 0.0310(8) Uani 1 1 d . . . . .
H22 H 0.2569 0.8264 0.0450 0.037 Uiso 1 1 calc R U . . .
C23 C 0.2089(2) 0.88211(14) 0.07905(8) 0.0252(7) Uani 1 1 d . . . . .
H23 H 0.1792 0.9039 0.0628 0.030 Uiso 1 1 calc R U . . .
C24 C 0.3509(3) 0.75623(18) 0.07925(13) 0.0475(11) Uani 1 1 d . . . . .
C25 C 0.1992(2) 1.00877(13) 0.09828(8) 0.0200(6) Uani 1 1 d . . . . .
C26 C 0.2843(2) 1.02172(14) 0.10275(8) 0.0248(7) Uani 1 1 d . . . . .
H26 H 0.3128 1.0097 0.1228 0.030 Uiso 1 1 calc R U . . .
C27 C 0.3279(2) 1.05189(15) 0.07838(9) 0.0296(8) Uani 1 1 d . . . . .
H27 H 0.3863 1.0602 0.0814 0.035 Uiso 1 1 calc R U . . .
C28 C 0.2857(2) 1.06993(14) 0.04951(9) 0.0277(8) Uani 1 1 d . . . . .
C29 C 0.2011(2) 1.05823(16) 0.04493(9) 0.0350(9) Uani 1 1 d . . . . .
H29 H 0.1725 1.0710 0.0251 0.042 Uiso 1 1 calc R U . . .
C30 C 0.1577(2) 1.02785(15) 0.06929(8) 0.0279(7) Uani 1 1 d . . . . .
H30 H 0.0992 1.0200 0.0662 0.034 Uiso 1 1 calc R U . . .
C31 C 0.3333(3) 1.09930(18) 0.02171(11) 0.0418(10) Uani 1 1 d . . . . .
C32 C 0.04059(19) 0.95687(13) 0.11276(7) 0.0177(6) Uani 1 1 d . . . . .
C33 C 0.0055(2) 0.91386(14) 0.09401(8) 0.0221(7) Uani 1 1 d . . . . .
H33 H 0.0394 0.8826 0.0882 0.027 Uiso 1 1 calc R U . . .
C34 C -0.0786(2) 0.91581(14) 0.08360(8) 0.0222(7) Uani 1 1 d . . . . .
H34 H -0.1024 0.8860 0.0709 0.027 Uiso 1 1 calc R U . . .
C35 C -0.12753(19) 0.96194(14) 0.09206(8) 0.0213(7) Uani 1 1 d . . . . .
C36 C -0.0935(2) 1.00551(14) 0.11080(8) 0.0220(7) Uani 1 1 d . . . . .
H36 H -0.1273 1.0369 0.1165 0.026 Uiso 1 1 calc R U . . .
C37 C -0.00987(19) 1.00275(13) 0.12117(8) 0.0201(6) Uani 1 1 d . . . . .
H37 H 0.0136 1.0324 0.1342 0.024 Uiso 1 1 calc R U . . .
C38 C -0.2174(2) 0.96420(15) 0.08007(9) 0.0292(8) Uani 1 1 d . . . . .
C39 C 0.72031(18) 0.29415(12) 0.17983(7) 0.0161(6) Uani 1 1 d . . . . .
C40 C 0.68804(19) 0.33716(14) 0.15893(8) 0.0209(7) Uani 1 1 d . . . . .
H40 H 0.6910 0.3335 0.1348 0.025 Uiso 1 1 calc R U . . .
C41 C 0.65204(19) 0.38460(13) 0.17306(8) 0.0194(6) Uani 1 1 d . . . . .
H41 H 0.6300 0.4127 0.1584 0.023 Uiso 1 1 calc R U . . .
C42 C 0.64753(18) 0.39188(12) 0.20802(8) 0.0175(6) Uani 1 1 d . . . . .
C43 C 0.67862(18) 0.34931(13) 0.22958(7) 0.0162(6) Uani 1 1 d . . . . .
C44 C 0.71500(17) 0.30092(13) 0.21572(7) 0.0159(6) Uani 1 1 d . . . . .
C45 C 0.61924(19) 0.43142(13) 0.26185(8) 0.0211(7) Uani 1 1 d . . . . .
C46 C 0.5912(2) 0.47167(15) 0.28491(9) 0.0281(8) Uani 1 1 d . . . . .
H46 H 0.5958 0.4659 0.3088 0.034 Uiso 1 1 calc R U . . .
C47 C 0.5566(2) 0.52031(15) 0.27200(10) 0.0322(8) Uani 1 1 d . . . . .
H47 H 0.5367 0.5482 0.2872 0.039 Uiso 1 1 calc R U . . .
C48 C 0.5508(2) 0.52890(15) 0.23691(10) 0.0301(8) Uani 1 1 d . . . . .
H48 H 0.5275 0.5627 0.2284 0.036 Uiso 1 1 calc R U . . .
C49 C 0.5787(2) 0.48848(13) 0.21430(9) 0.0248(7) Uani 1 1 d . . . . .
H49 H 0.5743 0.4945 0.1904 0.030 Uiso 1 1 calc R U . . .
C50 C 0.61322(19) 0.43887(13) 0.22663(8) 0.0206(7) Uani 1 1 d . . . . .
C51 C 0.75008(18) 0.25476(13) 0.23602(8) 0.0178(6) Uani 1 1 d . . . . .
C52 C 0.7588(2) 0.25292(16) 0.27120(9) 0.0317(8) Uani 1 1 d . . . . .
H52 H 0.7408 0.2836 0.2846 0.038 Uiso 1 1 calc R U . . .
C53 C 0.7936(3) 0.20682(16) 0.28679(9) 0.0351(9) Uani 1 1 d . . . . .
H53 H 0.7985 0.2055 0.3109 0.042 Uiso 1 1 calc R U . . .
C54 C 0.8212(2) 0.16284(14) 0.26741(8) 0.0264(7) Uani 1 1 d . . . . .
H54 H 0.8452 0.1307 0.2778 0.032 Uiso 1 1 calc R U . . .
C55 C 0.8131(2) 0.16648(14) 0.23271(8) 0.0225(7) Uani 1 1 d . . . . .
H55 H 0.8333 0.1366 0.2191 0.027 Uiso 1 1 calc R U . . .
C56 C 0.82897(19) 0.18812(13) 0.08189(7) 0.0174(6) Uani 1 1 d . . . . .
C57 C 0.9157(2) 0.17820(13) 0.08425(8) 0.0224(7) Uani 1 1 d . . . . .
H57 H 0.9485 0.1977 0.1007 0.027 Uiso 1 1 calc R U . . .
C58 C 0.9544(2) 0.14006(14) 0.06285(8) 0.0226(7) Uani 1 1 d . . . . .
H58 H 1.0137 0.1337 0.0644 0.027 Uiso 1 1 calc R U . . .
C59 C 0.9061(2) 0.11110(13) 0.03914(7) 0.0188(6) Uani 1 1 d . . . . .
C60 C 0.8195(2) 0.11940(14) 0.03748(8) 0.0233(7) Uani 1 1 d . . . . .
H60 H 0.7864 0.0988 0.0217 0.028 Uiso 1 1 calc R U . . .
C61 C 0.7810(2) 0.15784(13) 0.05882(8) 0.0225(7) Uani 1 1 d . . . . .
H61 H 0.7215 0.1634 0.0576 0.027 Uiso 1 1 calc R U . . .
C62 C 0.9481(2) 0.07015(14) 0.01594(8) 0.0244(7) Uani 1 1 d . . . . .
C63 C 0.68213(19) 0.25572(13) 0.08745(8) 0.0180(6) Uani 1 1 d . . . . .
C64 C 0.6792(2) 0.27838(14) 0.05464(8) 0.0237(7) Uani 1 1 d . . . . .
H64 H 0.7297 0.2911 0.0440 0.028 Uiso 1 1 calc R U . . .
C65 C 0.6024(2) 0.28215(14) 0.03764(8) 0.0256(7) Uani 1 1 d . . . . .
H65 H 0.6002 0.2975 0.0153 0.031 Uiso 1 1 calc R U . . .
C66 C 0.5289(2) 0.26355(13) 0.05315(8) 0.0220(7) Uani 1 1 d . . . . .
C67 C 0.5314(2) 0.24237(15) 0.08569(9) 0.0285(8) Uani 1 1 d . . . . .
H67 H 0.4806 0.2305 0.0964 0.034 Uiso 1 1 calc R U . . .
C68 C 0.6080(2) 0.23835(15) 0.10286(9) 0.0262(7) Uani 1 1 d . . . . .
H68 H 0.6095 0.2236 0.1253 0.031 Uiso 1 1 calc R U . . .
C69 C 0.4471(2) 0.26794(15) 0.03394(9) 0.0286(8) Uani 1 1 d . . . . .
C70 C 0.85293(19) 0.30015(12) 0.10042(7) 0.0170(6) Uani 1 1 d . . . . .
C71 C 0.87844(19) 0.33422(13) 0.12727(8) 0.0212(7) Uani 1 1 d . . . . .
H71 H 0.8584 0.3270 0.1497 0.025 Uiso 1 1 calc R U . . .
C72 C 0.9328(2) 0.37864(14) 0.12157(9) 0.0252(7) Uani 1 1 d . . . . .
H72 H 0.9496 0.4018 0.1400 0.030 Uiso 1 1 calc R U . . .
C73 C 0.9623(2) 0.38909(13) 0.08914(9) 0.0237(7) Uani 1 1 d . . . . .
C74 C 0.9392(2) 0.35496(14) 0.06207(8) 0.0242(7) Uani 1 1 d . . . . .
H74 H 0.9603 0.3620 0.0398 0.029 Uiso 1 1 calc R U . . .
C75 C 0.88531(19) 0.31056(13) 0.06792(8) 0.0208(6) Uani 1 1 d . . . . .
H75 H 0.8701 0.2868 0.0496 0.025 Uiso 1 1 calc R U . . .
C76 C 1.0209(2) 0.43711(16) 0.08299(10) 0.0336(9) Uani 1 1 d D . . . .
N1 N 0.16369(15) 0.98208(11) 0.23621(6) 0.0187(5) Uani 1 1 d . . . . .
N2 N 0.77792(15) 0.21051(10) 0.21724(6) 0.0166(5) Uani 1 1 d . . . . .
F1 F 0.40115(17) 1.12653(11) 0.03315(6) 0.0593(7) Uani 1 1 d . . . . .
F2 F 0.28656(18) 1.13669(12) 0.00532(7) 0.0747(9) Uani 1 1 d . . . . .
F3 F 0.36289(17) 1.06360(11) -0.00163(6) 0.0596(7) Uani 1 1 d . . . . .
F4 F -0.25198(15) 0.91505(11) 0.07575(9) 0.0690(9) Uani 1 1 d . U . . .
F5 F -0.26752(16) 0.99181(17) 0.10072(9) 0.0990(13) Uani 1 1 d . U . . .
F6 F -0.22503(16) 0.98890(13) 0.05022(8) 0.0743(9) Uani 1 1 d . U . . .
F7 F 0.4050(2) 0.77025(13) 0.05486(9) 0.0891(11) Uani 1 1 d . . . . .
F8 F 0.30424(19) 0.71772(12) 0.06511(11) 0.0972(13) Uani 1 1 d . . . . .
F9 F 0.3967(2) 0.73279(15) 0.10306(9) 0.1027(13) Uani 1 1 d . . . . .
F10 F 0.42403(12) 0.32148(8) 0.02927(5) 0.0340(5) Uani 1 1 d . . . . .
F11 F 0.45202(14) 0.24484(11) 0.00308(6) 0.0495(6) Uani 1 1 d . . . . .
F12 F 0.38220(13) 0.24356(9) 0.04995(6) 0.0402(5) Uani 1 1 d . . . . .
F13 F 0.96601(13) 0.02206(8) 0.03186(5) 0.0301(4) Uani 1 1 d . . . . .
F14 F 1.02262(12) 0.08942(8) 0.00397(5) 0.0336(5) Uani 1 1 d . . . . .
F15 F 0.90087(13) 0.05742(9) -0.01111(5) 0.0348(5) Uani 1 1 d . . . . .
F16 F 0.9805(8) 0.4823(5) 0.0783(5) 0.069(5) Uani 0.263(10) 1 d D U P A 1
F17 F 1.0735(10) 0.4418(7) 0.1084(3) 0.080(5) Uani 0.263(10) 1 d D U P A 1
F18 F 1.0691(9) 0.4293(5) 0.0558(4) 0.065(4) Uani 0.263(10) 1 d D U P A 1
F116 F 1.0250(3) 0.47256(19) 0.10930(11) 0.0585(17) Uani 0.737(10) 1 d . U P A
2
F117 F 1.0986(2) 0.42166(17) 0.0770(2) 0.0698(19) Uani 0.737(10) 1 d . U P A 2
F118 F 0.9970(4) 0.4685(2) 0.05691(16) 0.074(2) Uani 0.737(10) 1 d . U P A 2
S1 S 0.05429(5) 0.82162(4) 0.28816(2) 0.02619(18) Uani 1 1 d . . . . .
S2 S 0.66494(5) 0.36736(3) 0.27242(2) 0.02073(16) Uani 1 1 d . . . . .
Cl1 Cl 0.20315(6) 1.06781(3) 0.17434(2) 0.0323(2) Uani 1 1 d . . . . .
Cl2 Cl 0.82457(7) 0.12976(4) 0.15460(2) 0.0363(2) Uani 1 1 d . . . . .
Pt1 Pt 0.15605(2) 0.97461(2) 0.18360(2) 0.01642(3) Uani 1 1 d . . . . .
Pt2 Pt 0.77325(2) 0.22169(2) 0.16478(2) 0.01595(3) Uani 1 1 d . . . . .
P1 P 0.15006(5) 0.95915(3) 0.12782(2) 0.01763(16) Uani 1 1 d . . . . .
P2 P 0.78237(5) 0.24155(3) 0.10937(2) 0.01590(15) 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 1.399(4) . ?
C1 C6 1.419(4) . ?
C1 Pt1 2.012(3) . ?
C2 C3 1.380(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.405(4) . ?
C4 C7 1.461(4) . ?
C5 C6 1.412(4) . ?
C5 S1 1.755(3) . ?
C6 C13 1.468(4) . ?
C7 C8 1.392(5) . ?
C7 C12 1.402(5) . ?
C8 C9 1.399(5) . ?
C8 S1 1.751(4) . ?
C9 C10 1.384(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 N1 1.364(4) . ?
C13 C14 1.387(4) . ?
C14 C15 1.386(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.373(5) . ?
C16 H16 0.9500 . ?
C17 N1 1.349(4) . ?
C17 H17 0.9500 . ?
C18 C23 1.392(4) . ?
C18 C19 1.396(4) . ?
C18 P1 1.832(3) . ?
C19 C20 1.394(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.368(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(5) . ?
C21 C24 1.510(5) . ?
C22 C23 1.386(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 F8 1.305(5) . ?
C24 F9 1.309(5) . ?
C24 F7 1.326(5) . ?
C25 C26 1.389(4) . ?
C25 C30 1.391(4) . ?
C25 P1 1.834(3) . ?
C26 C27 1.383(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(5) . ?
C28 C31 1.500(5) . ?
C29 C30 1.384(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 F2 1.328(5) . ?
C31 F1 1.332(5) . ?
C31 F3 1.338(5) . ?
C32 C33 1.383(4) . ?
C32 C37 1.398(4) . ?
C32 P1 1.826(3) . ?
C33 C34 1.391(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(4) . ?
C35 C38 1.496(5) . ?
C36 C37 1.383(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 F4 1.311(4) . ?
C38 F5 1.312(4) . ?
C38 F6 1.318(4) . ?
C39 C40 1.413(4) . ?
C39 C44 1.420(4) . ?
C39 Pt2 2.018(3) . ?
C40 C41 1.388(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.384(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.414(4) . ?
C42 C50 1.449(4) . ?
C43 C44 1.405(4) . ?
C43 S2 1.749(3) . ?
C44 C51 1.473(4) . ?
C45 C46 1.395(4) . ?
C45 C50 1.396(4) . ?
C45 S2 1.748(3) . ?
C46 C47 1.385(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.395(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.386(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.396(4) . ?
C49 H49 0.9500 . ?
C51 N2 1.366(4) . ?
C51 C52 1.388(4) . ?
C52 C53 1.378(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.372(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.370(4) . ?
C54 H54 0.9500 . ?
C55 N2 1.339(4) . ?
C55 H55 0.9500 . ?
C56 C61 1.386(4) . ?
C56 C57 1.392(4) . ?
C56 P2 1.830(3) . ?
C57 C58 1.384(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.390(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.381(4) . ?
C59 C62 1.495(4) . ?
C60 C61 1.387(4) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 F15 1.332(4) . ?
C62 F13 1.342(4) . ?
C62 F14 1.348(4) . ?
C63 C68 1.381(4) . ?
C63 C64 1.398(4) . ?
C63 P2 1.832(3) . ?
C64 C65 1.386(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.384(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.374(5) . ?
C66 C69 1.499(4) . ?
C67 C68 1.387(4) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 F11 1.334(4) . ?
C69 F12 1.336(4) . ?
C69 F10 1.348(4) . ?
C70 C71 1.393(4) . ?
C70 C75 1.396(4) . ?
C70 P2 1.828(3) . ?
C71 C72 1.386(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.378(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.390(5) . ?
C73 C76 1.497(5) . ?
C74 C75 1.383(4) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 F16 1.272(11) . ?
C76 F17 1.300(10) . ?
C76 F117 1.302(5) . ?
C76 F18 1.324(10) . ?
C76 F118 1.326(5) . ?
C76 F116 1.339(5) . ?
N1 Pt1 2.075(2) . ?
N2 Pt2 2.077(2) . ?
Cl1 Pt1 2.3852(8) . ?
Cl2 Pt2 2.3842(8) . ?
Pt1 P1 2.2217(8) . ?
Pt2 P2 2.2299(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
C2 C1 C6 117.9(3) . . ?
C2 C1 Pt1 128.0(2) . . ?
C6 C1 Pt1 114.1(2) . . ?
C3 C2 C1 123.2(3) . . ?
C3 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 C7 127.7(3) . . ?
C5 C4 C7 113.0(3) . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 S1 110.7(2) . . ?
C6 C5 S1 128.1(2) . . ?
C5 C6 C1 119.0(3) . . ?
C5 C6 C13 124.7(3) . . ?
C1 C6 C13 116.3(3) . . ?
C8 C7 C12 119.1(3) . . ?
C8 C7 C4 112.0(3) . . ?
C12 C7 C4 128.9(3) . . ?
C7 C8 C9 122.4(4) . . ?
C7 C8 S1 111.9(3) . . ?
C9 C8 S1 125.7(3) . . ?
C10 C9 C8 117.4(4) . . ?
C10 C9 H9 121.3 . . ?
C8 C9 H9 121.3 . . ?
C9 C10 C11 120.9(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 121.7(4) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C7 118.5(4) . . ?
C11 C12 H12 120.8 . . ?
C7 C12 H12 120.8 . . ?
N1 C13 C14 119.3(3) . . ?
N1 C13 C6 113.4(3) . . ?
C14 C13 C6 127.3(3) . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 119.3(3) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C17 C16 C15 118.7(3) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
N1 C17 C16 122.4(3) . . ?
N1 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C23 C18 C19 119.0(3) . . ?
C23 C18 P1 121.3(2) . . ?
C19 C18 P1 119.4(2) . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.6(3) . . ?
C20 C21 C24 121.3(4) . . ?
C22 C21 C24 118.1(4) . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C18 120.4(3) . . ?
C22 C23 H23 119.8 . . ?
C18 C23 H23 119.8 . . ?
F8 C24 F9 108.1(4) . . ?
F8 C24 F7 103.7(4) . . ?
F9 C24 F7 105.6(4) . . ?
F8 C24 C21 113.4(3) . . ?
F9 C24 C21 113.1(4) . . ?
F7 C24 C21 112.3(4) . . ?
C26 C25 C30 119.1(3) . . ?
C26 C25 P1 118.3(2) . . ?
C30 C25 P1 122.1(3) . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 119.4(3) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 120.7(3) . . ?
C29 C28 C31 119.1(3) . . ?
C27 C28 C31 120.1(3) . . ?
C28 C29 C30 119.8(3) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C25 120.3(3) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
F2 C31 F1 106.1(3) . . ?
F2 C31 F3 107.2(4) . . ?
F1 C31 F3 105.3(3) . . ?
F2 C31 C28 113.0(3) . . ?
F1 C31 C28 112.8(3) . . ?
F3 C31 C28 111.8(3) . . ?
C33 C32 C37 119.1(3) . . ?
C33 C32 P1 124.9(2) . . ?
C37 C32 P1 116.0(2) . . ?
C32 C33 C34 120.9(3) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C35 C34 C33 119.1(3) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C36 C35 C34 120.9(3) . . ?
C36 C35 C38 120.4(3) . . ?
C34 C35 C38 118.7(3) . . ?
C37 C36 C35 119.3(3) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C32 120.8(3) . . ?
C36 C37 H37 119.6 . . ?
C32 C37 H37 119.6 . . ?
F4 C38 F5 106.5(3) . . ?
F4 C38 F6 104.6(3) . . ?
F5 C38 F6 105.5(3) . . ?
F4 C38 C35 113.7(3) . . ?
F5 C38 C35 113.3(3) . . ?
F6 C38 C35 112.5(3) . . ?
C40 C39 C44 118.1(3) . . ?
C40 C39 Pt2 127.5(2) . . ?
C44 C39 Pt2 114.4(2) . . ?
C41 C40 C39 121.0(3) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C42 C41 C40 121.3(3) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C41 C42 C43 118.9(3) . . ?
C41 C42 C50 128.1(3) . . ?
C43 C42 C50 113.0(3) . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 S2 128.8(2) . . ?
C42 C43 S2 110.7(2) . . ?
C43 C44 C39 120.2(3) . . ?
C43 C44 C51 124.5(3) . . ?
C39 C44 C51 115.3(3) . . ?
C46 C45 C50 122.1(3) . . ?
C46 C45 S2 125.9(3) . . ?
C50 C45 S2 112.1(2) . . ?
C47 C46 C45 118.1(3) . . ?
C47 C46 H46 120.9 . . ?
C45 C46 H46 120.9 . . ?
C46 C47 C48 120.8(3) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C49 C48 C47 120.4(3) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C50 120.0(3) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C45 118.6(3) . . ?
C49 C50 C42 129.4(3) . . ?
C45 C50 C42 111.9(3) . . ?
N2 C51 C52 118.7(3) . . ?
N2 C51 C44 114.5(3) . . ?
C52 C51 C44 126.8(3) . . ?
C53 C52 C51 120.4(3) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C54 C53 C52 119.9(3) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C55 C54 C53 118.2(3) . . ?
C55 C54 H54 120.9 . . ?
C53 C54 H54 120.9 . . ?
N2 C55 C54 122.6(3) . . ?
N2 C55 H55 118.7 . . ?
C54 C55 H55 118.7 . . ?
C61 C56 C57 119.4(3) . . ?
C61 C56 P2 122.2(2) . . ?
C57 C56 P2 118.4(2) . . ?
C58 C57 C56 120.5(3) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C57 C58 C59 119.6(3) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 H58 120.2 . . ?
C60 C59 C58 120.1(3) . . ?
C60 C59 C62 120.3(3) . . ?
C58 C59 C62 119.5(3) . . ?
C59 C60 C61 120.1(3) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C56 C61 C60 120.2(3) . . ?
C56 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
F15 C62 F13 106.9(3) . . ?
F15 C62 F14 106.8(3) . . ?
F13 C62 F14 105.9(3) . . ?
F15 C62 C59 112.8(3) . . ?
F13 C62 C59 112.0(3) . . ?
F14 C62 C59 111.9(3) . . ?
C68 C63 C64 119.5(3) . . ?
C68 C63 P2 118.0(2) . . ?
C64 C63 P2 122.2(2) . . ?
C65 C64 C63 119.8(3) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C66 C65 C64 120.0(3) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C67 C66 C65 120.3(3) . . ?
C67 C66 C69 121.2(3) . . ?
C65 C66 C69 118.6(3) . . ?
C66 C67 C68 120.1(3) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C63 C68 C67 120.3(3) . . ?
C63 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
F11 C69 F12 106.8(3) . . ?
F11 C69 F10 106.8(3) . . ?
F12 C69 F10 106.0(3) . . ?
F11 C69 C66 112.1(3) . . ?
F12 C69 C66 113.1(3) . . ?
F10 C69 C66 111.6(3) . . ?
C71 C70 C75 118.7(3) . . ?
C71 C70 P2 118.9(2) . . ?
C75 C70 P2 122.4(2) . . ?
C72 C71 C70 120.5(3) . . ?
C72 C71 H71 119.7 . . ?
C70 C71 H71 119.7 . . ?
C73 C72 C71 119.9(3) . . ?
C73 C72 H72 120.1 . . ?
C71 C72 H72 120.1 . . ?
C72 C73 C74 120.6(3) . . ?
C72 C73 C76 119.9(3) . . ?
C74 C73 C76 119.5(3) . . ?
C75 C74 C73 119.3(3) . . ?
C75 C74 H74 120.4 . . ?
C73 C74 H74 120.4 . . ?
C74 C75 C70 121.0(3) . . ?
C74 C75 H75 119.5 . . ?
C70 C75 H75 119.5 . . ?
F16 C76 F17 110.9(8) . . ?
F16 C76 F18 106.9(7) . . ?
F17 C76 F18 105.3(8) . . ?
F117 C76 F118 106.8(4) . . ?
F117 C76 F116 106.0(4) . . ?
F118 C76 F116 104.3(4) . . ?
F16 C76 C73 111.8(6) . . ?
F17 C76 C73 109.7(6) . . ?
F117 C76 C73 113.0(3) . . ?
F18 C76 C73 112.1(6) . . ?
F118 C76 C73 112.7(3) . . ?
F116 C76 C73 113.2(3) . . ?
C17 N1 C13 119.7(3) . . ?
C17 N1 Pt1 124.5(2) . . ?
C13 N1 Pt1 115.6(2) . . ?
C55 N2 C51 120.2(3) . . ?
C55 N2 Pt2 124.5(2) . . ?
C51 N2 Pt2 115.0(2) . . ?
C8 S1 C5 92.40(17) . . ?
C45 S2 C43 92.33(15) . . ?
C1 Pt1 N1 80.45(11) . . ?
C1 Pt1 P1 95.68(9) . . ?
N1 Pt1 P1 175.26(8) . . ?
C1 Pt1 Cl1 171.06(9) . . ?
N1 Pt1 Cl1 92.99(7) . . ?
P1 Pt1 Cl1 91.14(3) . . ?
C39 Pt2 N2 80.57(11) . . ?
C39 Pt2 P2 97.33(8) . . ?
N2 Pt2 P2 172.43(7) . . ?
C39 Pt2 Cl2 170.89(8) . . ?
N2 Pt2 Cl2 91.96(7) . . ?
P2 Pt2 Cl2 90.73(3) . . ?
C32 P1 C18 108.94(14) . . ?
C32 P1 C25 102.44(14) . . ?
C18 P1 C25 98.04(14) . . ?
C32 P1 Pt1 111.33(10) . . ?
C18 P1 Pt1 114.90(11) . . ?
C25 P1 Pt1 119.73(11) . . ?
C70 P2 C56 100.44(14) . . ?
C70 P2 C63 107.02(14) . . ?
C56 P2 C63 101.56(14) . . ?
C70 P2 Pt2 113.02(10) . . ?
C56 P2 Pt2 116.77(10) . . ?
C63 P2 Pt2 116.20(10) . . ?

_refine_diff_density_max         1.063
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.118



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

data_9
_database_code_depnum_ccdc_archive 'CCDC 1529881'
_audit_update_record             
;
2017-01-27 deposited with the CCDC.
2017-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C27 H18 N3 Pt S'
_chemical_formula_sum            'C59 H30 B F24 N3 Pt S'
_chemical_formula_weight         1474.82

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'
N N 0.0061 0.0033 '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'
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      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                   18.0471(4)
_cell_length_b                   9.7853(2)
_cell_length_c                   31.2267(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.7500(10)
_cell_angle_gamma                90
_cell_volume                     5332.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9447
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      34.53

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_F_000             2880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.646
_exptl_crystal_size_mid          0.551
_exptl_crystal_size_min          0.152
_exptl_absorpt_coefficient_mu    2.800
_shelx_estimated_absorpt_T_min   0.265
_shelx_estimated_absorpt_T_max   0.676
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.179
_exptl_absorpt_correction_T_max  0.653
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_device       
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_reflns_number            194827
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.349
_diffrn_reflns_theta_max         28.999
_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             14180
_reflns_number_gt                12849
_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       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond v.4.03 (Brandenburg, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0201P)²+7.7526P] 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         14180
_refine_ls_number_parameters     948
_refine_ls_number_restraints     278
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0573
_refine_ls_wR_factor_gt          0.0552
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.101
_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
C1 C 0.02011(12) 0.7844(2) 0.00034(7) 0.0203(4) Uani 1 1 d . . . . .
C2 C 0.06554(12) 0.7986(2) -0.02983(8) 0.0239(5) Uani 1 1 d . . . . .
H2 H 0.1025 0.8698 -0.0252 0.029 Uiso 1 1 calc R U . . .
C3 C 0.05879(13) 0.7136(2) -0.06583(8) 0.0249(5) Uani 1 1 d . . . . .
H3 H 0.0923 0.7242 -0.0847 0.030 Uiso 1 1 calc R U . . .
C4 C 0.00265(12) 0.6118(2) -0.07459(8) 0.0233(4) Uani 1 1 d . . . . .
C5 C -0.04722(12) 0.6006(2) -0.04700(8) 0.0219(4) Uani 1 1 d . . . . .
C6 C -0.03871(12) 0.6844(2) -0.00925(7) 0.0208(4) Uani 1 1 d . . . . .
C7 C -0.01699(13) 0.5187(2) -0.11189(8) 0.0257(5) Uani 1 1 d . . . . .
C8 C -0.08336(13) 0.4441(2) -0.11260(8) 0.0261(5) Uani 1 1 d . . . . .
C9 C -0.11519(15) 0.3525(3) -0.14662(9) 0.0314(5) Uani 1 1 d . . . . .
H11 H -0.1601 0.3021 -0.1465 0.038 Uiso 1 1 calc R U . . .
C10 C -0.07930(15) 0.3379(3) -0.18009(9) 0.0338(6) Uani 1 1 d . . . . .
H10 H -0.1003 0.2769 -0.2037 0.041 Uiso 1 1 calc R U . . .
C11 C -0.01269(16) 0.4104(3) -0.18044(9) 0.0362(6) Uani 1 1 d . . . . .
H9 H 0.0111 0.3981 -0.2040 0.043 Uiso 1 1 calc R U . . .
C12 C 0.01866(15) 0.5002(3) -0.14641(9) 0.0330(5) Uani 1 1 d . . . . .
H8 H 0.0641 0.5490 -0.1465 0.040 Uiso 1 1 calc R U . . .
C13 C -0.09177(12) 0.6906(2) 0.01897(8) 0.0235(4) Uani 1 1 d . . . . .
C14 C -0.15508(14) 0.6071(3) 0.01740(9) 0.0299(5) Uani 1 1 d . . . . .
H14 H -0.1630 0.5275 -0.0006 0.036 Uiso 1 1 calc R U . . .
C15 C -0.20628(14) 0.6399(3) 0.04202(10) 0.0354(6) Uani 1 1 d . . . . .
H15 H -0.2486 0.5818 0.0417 0.042 Uiso 1 1 calc R U . . .
C16 C -0.19548(15) 0.7578(3) 0.06708(10) 0.0365(6) Uani 1 1 d . . . . .
H16 H -0.2321 0.7862 0.0824 0.044 Uiso 1 1 calc R U . . .
C17 C -0.12996(14) 0.8332(3) 0.06933(9) 0.0319(5) Uani 1 1 d . . . . .
H17 H -0.1218 0.9136 0.0870 0.038 Uiso 1 1 calc R U . . .
C18 C 0.18693(13) 0.9491(3) 0.04770(8) 0.0266(5) Uani 1 1 d . . . . .
H18 H 0.1844 0.8662 0.0316 0.032 Uiso 1 1 calc R U . . .
C19 C 0.24858(14) 1.0352(3) 0.05038(8) 0.0311(5) Uani 1 1 d . . . . .
H19 H 0.2878 1.0113 0.0364 0.037 Uiso 1 1 calc R U . . .
C20 C 0.25259(14) 1.1565(3) 0.07360(8) 0.0322(5) Uani 1 1 d . . . . .
H20 H 0.2921 1.2208 0.0737 0.039 Uiso 1 1 calc R U . . .
C21 C 0.19815(14) 1.1823(2) 0.09656(8) 0.0284(5) Uani 1 1 d . . . . .
H21 H 0.2013 1.2626 0.1140 0.034 Uiso 1 1 calc R U . . .
C22 C 0.13860(13) 1.0900(2) 0.09399(8) 0.0231(4) Uani 1 1 d . . . . .
C23 C 0.08690(13) 1.0937(2) 0.12347(8) 0.0248(5) Uani 1 1 d . . . . .
C24 C 0.09420(14) 1.1853(3) 0.15817(9) 0.0315(5) Uani 1 1 d . . . . .
H24 H 0.1281 1.2609 0.1610 0.038 Uiso 1 1 calc R U . . .
C25 C 0.05171(16) 1.1655(3) 0.18855(9) 0.0390(6) Uani 1 1 d . . . . .
H25 H 0.0547 1.2290 0.2119 0.047 Uiso 1 1 calc R U . . .
C26 C 0.00483(16) 1.0528(3) 0.18469(9) 0.0385(6) Uani 1 1 d . . . . .
H26 H -0.0229 1.0348 0.2062 0.046 Uiso 1 1 calc R U . . .
C27 C -0.00107(15) 0.9664(3) 0.14899(9) 0.0326(5) Uani 1 1 d . . . . .
H27 H -0.0334 0.8885 0.1464 0.039 Uiso 1 1 calc R U . . .
C28 C 0.06293(12) 0.5566(2) 0.33276(7) 0.0217(4) Uani 1 1 d . . . . .
C29 C 0.07494(13) 0.6982(3) 0.33354(7) 0.0236(4) Uani 1 1 d . . . . .
H29 H 0.0436 0.7552 0.3463 0.028 Uiso 1 1 calc R U . . .
C30 C 0.13094(14) 0.7582(3) 0.31639(8) 0.0313(6) Uani 1 1 d . . . . .
C31 C 0.17911(14) 0.6782(4) 0.29840(8) 0.0382(7) Uani 1 1 d . . . . .
H31 H 0.2178 0.7187 0.2869 0.046 Uiso 1 1 calc R U . . .
C32 C 0.16917(13) 0.5383(3) 0.29772(8) 0.0368(7) Uani 1 1 d D . . . .
C33 C 0.11176(13) 0.4785(3) 0.31411(8) 0.0293(5) Uani 1 1 d . . . . .
H33 H 0.1056 0.3821 0.3126 0.035 Uiso 1 1 calc R U . . .
C34 C 0.13866(18) 0.9101(3) 0.31517(10) 0.0441(7) Uani 1 1 d . . . . .
C36 C -0.03824(11) 0.5706(2) 0.38421(7) 0.0172(4) Uani 1 1 d . . . . .
C37 C 0.01663(12) 0.6172(2) 0.42151(7) 0.0190(4) Uani 1 1 d . . . . .
H37 H 0.0692 0.6147 0.4213 0.023 Uiso 1 1 calc R U . . .
C38 C -0.00293(12) 0.6668(2) 0.45873(7) 0.0205(4) Uani 1 1 d . . . . .
C39 C -0.07924(13) 0.6722(2) 0.46027(7) 0.0224(4) Uani 1 1 d . . . . .
H39 H -0.0930 0.7052 0.4858 0.027 Uiso 1 1 calc R U . . .
C40 C -0.13463(12) 0.6281(2) 0.42354(7) 0.0201(4) Uani 1 1 d . . . . .
C41 C -0.11480(12) 0.5794(2) 0.38608(7) 0.0182(4) Uani 1 1 d . . . . .
H41 H -0.1542 0.5515 0.3612 0.022 Uiso 1 1 calc R U . . .
C42 C 0.05744(14) 0.7169(3) 0.49757(8) 0.0287(5) Uani 1 1 d D . . . .
C43 C -0.21708(13) 0.6370(3) 0.42460(8) 0.0272(5) Uani 1 1 d . . . . .
C44 C -0.07639(11) 0.4939(2) 0.29757(7) 0.0189(4) Uani 1 1 d . . . . .
C45 C -0.10596(12) 0.6210(2) 0.28000(7) 0.0203(4) Uani 1 1 d . . . . .
H45 H -0.0932 0.7006 0.2977 0.024 Uiso 1 1 calc R U . . .
C46 C -0.15328(12) 0.6334(2) 0.23749(7) 0.0221(4) Uani 1 1 d . . . . .
C47 C -0.17589(13) 0.5188(2) 0.21109(8) 0.0243(5) Uani 1 1 d . . . . .
H47 H -0.2092 0.5268 0.1823 0.029 Uiso 1 1 calc R U . . .
C48 C -0.14835(12) 0.3925(2) 0.22804(7) 0.0226(4) Uani 1 1 d . . . . .
C49 C -0.09839(12) 0.3806(2) 0.26997(7) 0.0206(4) Uani 1 1 d . . . . .
H49 H -0.0787 0.2930 0.2801 0.025 Uiso 1 1 calc R U . . .
C50 C -0.17761(14) 0.7719(3) 0.21876(8) 0.0291(5) Uani 1 1 d D . . . .
C51 C -0.17258(14) 0.2675(3) 0.20030(8) 0.0284(5) Uani 1 1 d . . . . .
C52 C 0.00425(12) 0.3344(2) 0.36583(7) 0.0213(4) Uani 1 1 d . . . . .
C53 C 0.07702(13) 0.2902(2) 0.38971(8) 0.0250(5) Uani 1 1 d . . . . .
H53 H 0.1200 0.3477 0.3912 0.030 Uiso 1 1 calc R U . . .
C54 C 0.08801(14) 0.1646(3) 0.41119(8) 0.0287(5) Uani 1 1 d D . . . .
C55 C 0.02746(15) 0.0785(2) 0.41070(8) 0.0297(5) Uani 1 1 d . . . . .
H55 H 0.0352 -0.0070 0.4256 0.036 Uiso 1 1 calc R U . . .
C56 C -0.04523(14) 0.1206(2) 0.38772(8) 0.0258(5) Uani 1 1 d . . . . .
C57 C -0.05637(12) 0.2456(2) 0.36586(7) 0.0217(4) Uani 1 1 d . . . . .
H57 H -0.1068 0.2715 0.3504 0.026 Uiso 1 1 calc R U . . .
C59 C -0.11241(16) 0.0298(3) 0.38614(9) 0.0362(6) Uani 1 1 d D . . . .
N1 N -0.07741(11) 0.79832(19) 0.04780(7) 0.0249(4) Uani 1 1 d . . . . .
N2 N 0.13042(10) 0.97830(19) 0.06709(6) 0.0211(4) Uani 1 1 d . . . . .
N3 N 0.03687(11) 0.9878(2) 0.11783(7) 0.0250(4) Uani 1 1 d . . . . .
B1 B -0.01183(13) 0.4884(2) 0.34505(8) 0.0181(4) Uani 1 1 d . . . . .
F1 F 0.09447(18) 0.9754(2) 0.33552(10) 0.0921(10) Uani 1 1 d . . . . .
F2 F 0.12109(12) 0.9583(2) 0.27402(6) 0.0607(5) Uani 1 1 d . . . . .
F3 F 0.21118(13) 0.9504(3) 0.33262(8) 0.0832(8) Uani 1 1 d . . . . .
C35 C 0.2235(4) 0.4645(7) 0.2778(2) 0.0349(14) Uani 0.589(5) 1 d D U P A 1
F4 F 0.2602(2) 0.5390(4) 0.25504(14) 0.0662(14) Uani 0.589(5) 1 d D U P A 1
F5 F 0.2764(3) 0.4079(7) 0.30978(18) 0.0631(17) Uani 0.589(5) 1 d D U P A 1
F6 F 0.1864(2) 0.3679(5) 0.25219(17) 0.0635(16) Uani 0.589(5) 1 d D U P A 1
C35A C 0.2148(6) 0.4250(9) 0.2812(3) 0.0349(14) Uani 0.411(5) 1 d D U P A 2
F4A F 0.2065(4) 0.4329(8) 0.23712(15) 0.073(2) Uani 0.411(5) 1 d D U P A 2
F5A F 0.2911(4) 0.4400(9) 0.2979(3) 0.057(2) Uani 0.411(5) 1 d D U P A 2
F6A F 0.2069(3) 0.2893(5) 0.2873(2) 0.0661(19) Uani 0.411(5) 1 d D U P A 2
F7 F 0.1289(4) 0.700(2) 0.4943(4) 0.060(3) Uani 0.57(4) 1 d D U P B 1
F8 F 0.0511(8) 0.8544(6) 0.5018(3) 0.0432(19) Uani 0.57(4) 1 d D U P B 1
F9 F 0.0529(10) 0.6659(12) 0.5358(4) 0.040(2) Uani 0.57(4) 1 d D U P B 1
F7A F 0.1244(6) 0.6498(18) 0.5000(4) 0.043(2) Uani 0.43(4) 1 d D U P B 2
F8A F 0.0720(12) 0.8471(10) 0.4977(7) 0.062(4) Uani 0.43(4) 1 d D U P B 2
F9A F 0.0407(10) 0.686(2) 0.5356(5) 0.039(3) Uani 0.43(4) 1 d D U P B 2
F10 F -0.24368(8) 0.76512(17) 0.42063(6) 0.0397(4) Uani 1 1 d . . . . .
F11 F -0.22837(9) 0.5901(2) 0.46293(6) 0.0500(5) Uani 1 1 d . . . . .
F12 F -0.26403(8) 0.56429(16) 0.39260(5) 0.0336(3) Uani 1 1 d . . . . .
F13 F -0.1801(5) 0.8649(8) 0.2490(2) 0.0456(15) Uani 0.66(3) 1 d D . P C 1
F14 F -0.1310(6) 0.8241(10) 0.1963(4) 0.064(2) Uani 0.66(3) 1 d D . P C 1
F15 F -0.2466(4) 0.7746(8) 0.1908(4) 0.064(2) Uani 0.66(3) 1 d D . P C 1
F14A F -0.1502(13) 0.794(3) 0.1841(7) 0.080(6) Uani 0.34(3) 1 d D . P C 2
F13A F -0.1537(17) 0.8713(15) 0.2464(6) 0.080(6) Uani 0.34(3) 1 d D . P C 2
F15A F -0.2519(5) 0.7810(19) 0.2046(7) 0.063(4) Uani 0.34(3) 1 d D . P C 2
F16 F -0.13474(10) 0.25352(19) 0.16877(6) 0.0505(5) Uani 1 1 d . . . . .
F17 F -0.24604(9) 0.2675(2) 0.17947(7) 0.0533(5) Uani 1 1 d . . . . .
F18 F -0.15881(16) 0.15193(19) 0.22299(7) 0.0728(7) Uani 1 1 d . . . . .
C58 C 0.1702(4) 0.1308(9) 0.4334(2) 0.0328(15) Uani 0.67(2) 1 d D U P D 1
F19 F 0.1946(3) 0.1903(10) 0.4730(2) 0.0550(17) Uani 0.67(2) 1 d D . P D 1
F20 F 0.2211(5) 0.1679(9) 0.4117(2) 0.0438(13) Uani 0.67(2) 1 d D . P D 1
F21 F 0.1798(8) -0.0035(10) 0.4410(4) 0.057(2) Uani 0.67(2) 1 d D . P D 1
C58A C 0.1617(9) 0.1077(16) 0.4394(5) 0.0328(15) Uani 0.33(2) 1 d D . P D 2
F19A F 0.1724(11) 0.124(3) 0.4828(4) 0.068(6) Uani 0.33(2) 1 d D . P D 2
F20A F 0.2177(10) 0.175(2) 0.4279(11) 0.093(7) Uani 0.33(2) 1 d D . P D 2
F21A F 0.1726(15) -0.0238(14) 0.4329(7) 0.040(3) Uani 0.33(2) 1 d D . P D 2
F22 F -0.1058(6) -0.0364(11) 0.4257(2) 0.055(2) Uani 0.56(3) 1 d D U P E 1
F23 F -0.1792(6) 0.0943(13) 0.3804(5) 0.051(2) Uani 0.56(3) 1 d D U P E 1
F24 F -0.1233(7) -0.0691(13) 0.3568(4) 0.077(3) Uani 0.56(3) 1 d D U P E 1
F22A F -0.0979(7) -0.0715(14) 0.4127(7) 0.078(4) Uani 0.44(3) 1 d D U P E 2
F24A F -0.1358(6) -0.0200(19) 0.3444(4) 0.066(3) Uani 0.44(3) 1 d D U P E 2
F23A F -0.1717(8) 0.0991(15) 0.3920(5) 0.044(2) Uani 0.44(3) 1 d D U P E 2
S1 S -0.12006(3) 0.48091(6) -0.06739(2) 0.02501(11) Uani 1 1 d . . . . .
Pt1 Pt 0.02690(2) 0.88463(2) 0.05709(2) 0.02148(3) 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 1.405(3) . ?
C1 C6 1.418(3) . ?
C1 Pt1 2.002(2) . ?
C2 C3 1.379(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(3) . ?
C4 C7 1.450(3) . ?
C5 C6 1.412(3) . ?
C5 S1 1.755(2) . ?
C6 C13 1.458(3) . ?
C7 C8 1.398(3) . ?
C7 C12 1.401(4) . ?
C8 C9 1.397(3) . ?
C8 S1 1.743(3) . ?
C9 C10 1.370(4) . ?
C9 H11 0.9500 . ?
C10 C11 1.398(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(4) . ?
C11 H9 0.9500 . ?
C12 H8 0.9500 . ?
C13 N1 1.368(3) . ?
C13 C14 1.395(3) . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(4) . ?
C16 H16 0.9500 . ?
C17 N1 1.339(3) . ?
C17 H17 0.9500 . ?
C18 N2 1.343(3) . ?
C18 C19 1.381(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(3) . ?
C21 H21 0.9500 . ?
C22 N2 1.364(3) . ?
C22 C23 1.468(3) . ?
C23 N3 1.356(3) . ?
C23 C24 1.386(3) . ?
C24 C25 1.377(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(4) . ?
C26 H26 0.9500 . ?
C27 N3 1.341(3) . ?
C27 H27 0.9500 . ?
C28 C33 1.400(3) . ?
C28 C29 1.401(3) . ?
C28 B1 1.637(3) . ?
C29 C30 1.389(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(4) . ?
C30 C34 1.494(4) . ?
C31 C32 1.380(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.396(4) . ?
C32 C35 1.476(7) . ?
C32 C35A 1.546(8) . ?
C33 H33 0.9500 . ?
C34 F1 1.306(4) . ?
C34 F2 1.329(3) . ?
C34 F3 1.342(3) . ?
C36 C37 1.399(3) . ?
C36 C41 1.400(3) . ?
C36 B1 1.633(3) . ?
C37 C38 1.386(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.391(3) . ?
C38 C42 1.492(3) . ?
C39 C40 1.384(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(3) . ?
C40 C43 1.499(3) . ?
C41 H41 0.9500 . ?
C42 F8A 1.301(9) . ?
C42 F9 1.317(8) . ?
C42 F7 1.331(7) . ?
C42 F9A 1.332(9) . ?
C42 F8 1.360(7) . ?
C42 F7A 1.360(7) . ?
C43 F10 1.337(3) . ?
C43 F12 1.339(3) . ?
C43 F11 1.345(3) . ?
C44 C49 1.399(3) . ?
C44 C45 1.408(3) . ?
C44 B1 1.637(3) . ?
C45 C46 1.389(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.390(3) . ?
C46 C50 1.497(3) . ?
C47 C48 1.385(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.393(3) . ?
C48 C51 1.499(3) . ?
C49 H49 0.9500 . ?
C50 F13A 1.299(10) . ?
C50 F15A 1.303(10) . ?
C50 F14A 1.319(10) . ?
C50 F13 1.322(6) . ?
C50 F15 1.326(6) . ?
C50 F14 1.328(6) . ?
C51 F17 1.320(3) . ?
C51 F18 1.324(3) . ?
C51 F16 1.341(3) . ?
C52 C57 1.398(3) . ?
C52 C53 1.403(3) . ?
C52 B1 1.636(3) . ?
C53 C54 1.389(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.377(4) . ?
C54 C58A 1.504(13) . ?
C54 C58 1.506(6) . ?
C55 C56 1.388(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.390(3) . ?
C56 C59 1.494(4) . ?
C57 H57 0.9500 . ?
C59 F22A 1.276(8) . ?
C59 F24 1.313(6) . ?
C59 F23A 1.319(8) . ?
C59 F23 1.331(8) . ?
C59 F24A 1.355(8) . ?
C59 F22 1.374(6) . ?
N1 Pt1 2.0157(19) . ?
N2 Pt1 2.0324(18) . ?
N3 Pt1 2.116(2) . ?
C35 F6 1.307(7) . ?
C35 F4 1.310(6) . ?
C35 F5 1.316(8) . ?
C35A F4A 1.348(10) . ?
C35A F5A 1.351(10) . ?
C35A F6A 1.353(9) . ?
C58 F20 1.323(8) . ?
C58 F19 1.336(7) . ?
C58 F21 1.339(8) . ?
C58A F21A 1.325(12) . ?
C58A F19A 1.328(12) . ?
C58A F20A 1.330(12) . ?

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 117.4(2) . . ?
C2 C1 Pt1 129.09(16) . . ?
C6 C1 Pt1 113.49(16) . . ?
C3 C2 C1 122.8(2) . . ?
C3 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 118.9(2) . . ?
C3 C4 C7 128.5(2) . . ?
C5 C4 C7 112.4(2) . . ?
C4 C5 C6 121.2(2) . . ?
C4 C5 S1 111.62(17) . . ?
C6 C5 S1 127.08(18) . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 C13 125.4(2) . . ?
C1 C6 C13 114.5(2) . . ?
C8 C7 C12 118.7(2) . . ?
C8 C7 C4 112.0(2) . . ?
C12 C7 C4 129.3(2) . . ?
C9 C8 C7 122.1(2) . . ?
C9 C8 S1 125.5(2) . . ?
C7 C8 S1 112.34(18) . . ?
C10 C9 C8 117.7(2) . . ?
C10 C9 H11 121.2 . . ?
C8 C9 H11 121.2 . . ?
C9 C10 C11 121.8(2) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H9 120.0 . . ?
C10 C11 H9 120.0 . . ?
C11 C12 C7 119.7(2) . . ?
C11 C12 H8 120.2 . . ?
C7 C12 H8 120.2 . . ?
N1 C13 C14 119.4(2) . . ?
N1 C13 C6 112.72(19) . . ?
C14 C13 C6 127.8(2) . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 119.5(2) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 118.1(3) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
N1 C17 C16 123.0(2) . . ?
N1 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
N2 C18 C19 122.4(2) . . ?
N2 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C18 C19 C20 119.3(2) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 118.7(2) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 119.6(2) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
N2 C22 C21 121.1(2) . . ?
N2 C22 C23 114.8(2) . . ?
C21 C22 C23 123.6(2) . . ?
N3 C23 C24 121.5(2) . . ?
N3 C23 C22 114.1(2) . . ?
C24 C23 C22 123.8(2) . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C26 C25 C24 119.3(3) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 118.7(3) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
N3 C27 C26 122.8(3) . . ?
N3 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
C33 C28 C29 115.8(2) . . ?
C33 C28 B1 121.2(2) . . ?
C29 C28 B1 122.18(19) . . ?
C30 C29 C28 122.4(2) . . ?
C30 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
C29 C30 C31 120.6(3) . . ?
C29 C30 C34 120.8(3) . . ?
C31 C30 C34 118.6(2) . . ?
C32 C31 C30 118.2(2) . . ?
C32 C31 H31 120.9 . . ?
C30 C31 H31 120.9 . . ?
C31 C32 C33 121.1(2) . . ?
C31 C32 C35 113.2(3) . . ?
C33 C32 C35 125.7(4) . . ?
C31 C32 C35A 129.7(4) . . ?
C33 C32 C35A 109.3(4) . . ?
C32 C33 C28 121.9(3) . . ?
C32 C33 H33 119.1 . . ?
C28 C33 H33 119.1 . . ?
F1 C34 F2 105.8(3) . . ?
F1 C34 F3 108.2(3) . . ?
F2 C34 F3 104.8(2) . . ?
F1 C34 C30 113.7(2) . . ?
F2 C34 C30 112.1(2) . . ?
F3 C34 C30 111.7(3) . . ?
C37 C36 C41 116.22(19) . . ?
C37 C36 B1 120.29(18) . . ?
C41 C36 B1 122.75(19) . . ?
C38 C37 C36 122.34(19) . . ?
C38 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
C37 C38 C39 120.5(2) . . ?
C37 C38 C42 120.5(2) . . ?
C39 C38 C42 118.9(2) . . ?
C40 C39 C38 118.2(2) . . ?
C40 C39 H39 120.9 . . ?
C38 C39 H39 120.9 . . ?
C39 C40 C41 121.12(19) . . ?
C39 C40 C43 118.4(2) . . ?
C41 C40 C43 120.5(2) . . ?
C40 C41 C36 121.6(2) . . ?
C40 C41 H41 119.2 . . ?
C36 C41 H41 119.2 . . ?
F9 C42 F7 107.9(7) . . ?
F8A C42 F9A 108.2(9) . . ?
F9 C42 F8 105.1(6) . . ?
F7 C42 F8 103.9(6) . . ?
F8A C42 F7A 107.3(6) . . ?
F9A C42 F7A 103.9(7) . . ?
F8A C42 C38 115.4(7) . . ?
F9 C42 C38 114.3(8) . . ?
F7 C42 C38 114.7(4) . . ?
F9A C42 C38 111.4(9) . . ?
F8 C42 C38 110.1(6) . . ?
F7A C42 C38 110.0(6) . . ?
F10 C43 F12 106.57(19) . . ?
F10 C43 F11 105.7(2) . . ?
F12 C43 F11 105.8(2) . . ?
F10 C43 C40 112.8(2) . . ?
F12 C43 C40 113.3(2) . . ?
F11 C43 C40 112.08(19) . . ?
C49 C44 C45 116.11(19) . . ?
C49 C44 B1 123.83(19) . . ?
C45 C44 B1 119.62(19) . . ?
C46 C45 C44 122.0(2) . . ?
C46 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
C45 C46 C47 120.9(2) . . ?
C45 C46 C50 120.0(2) . . ?
C47 C46 C50 119.1(2) . . ?
C48 C47 C46 118.0(2) . . ?
C48 C47 H47 121.0 . . ?
C46 C47 H47 121.0 . . ?
C47 C48 C49 121.2(2) . . ?
C47 C48 C51 118.9(2) . . ?
C49 C48 C51 119.9(2) . . ?
C48 C49 C44 121.8(2) . . ?
C48 C49 H49 119.1 . . ?
C44 C49 H49 119.1 . . ?
F13A C50 F15A 108.3(10) . . ?
F13A C50 F14A 107.0(8) . . ?
F15A C50 F14A 106.2(9) . . ?
F13 C50 F15 105.1(5) . . ?
F13 C50 F14 104.8(5) . . ?
F15 C50 F14 105.1(5) . . ?
F13A C50 C46 113.8(8) . . ?
F15A C50 C46 111.6(8) . . ?
F14A C50 C46 109.6(9) . . ?
F13 C50 C46 113.8(4) . . ?
F15 C50 C46 114.1(4) . . ?
F14 C50 C46 113.1(4) . . ?
F17 C51 F18 107.0(2) . . ?
F17 C51 F16 105.9(2) . . ?
F18 C51 F16 104.2(2) . . ?
F17 C51 C48 113.2(2) . . ?
F18 C51 C48 113.6(2) . . ?
F16 C51 C48 112.3(2) . . ?
C57 C52 C53 115.7(2) . . ?
C57 C52 B1 120.86(18) . . ?
C53 C52 B1 122.8(2) . . ?
C54 C53 C52 121.9(2) . . ?
C54 C53 H53 119.0 . . ?
C52 C53 H53 119.0 . . ?
C55 C54 C53 121.4(2) . . ?
C55 C54 C58A 111.1(7) . . ?
C53 C54 C58A 127.4(7) . . ?
C55 C54 C58 123.8(4) . . ?
C53 C54 C58 114.8(4) . . ?
C54 C55 C56 117.8(2) . . ?
C54 C55 H55 121.1 . . ?
C56 C55 H55 121.1 . . ?
C55 C56 C57 121.0(2) . . ?
C55 C56 C59 119.5(2) . . ?
C57 C56 C59 119.5(2) . . ?
C56 C57 C52 122.2(2) . . ?
C56 C57 H57 118.9 . . ?
C52 C57 H57 118.9 . . ?
F22A C59 F23A 110.4(9) . . ?
F24 C59 F23 106.7(6) . . ?
F22A C59 F24A 107.8(6) . . ?
F23A C59 F24A 104.7(6) . . ?
F24 C59 F22 104.1(5) . . ?
F23 C59 F22 102.3(6) . . ?
F22A C59 C56 114.2(6) . . ?
F24 C59 C56 115.9(5) . . ?
F23A C59 C56 111.8(8) . . ?
F23 C59 C56 115.0(7) . . ?
F24A C59 C56 107.3(6) . . ?
F22 C59 C56 111.5(4) . . ?
C17 N1 C13 119.2(2) . . ?
C17 N1 Pt1 125.17(17) . . ?
C13 N1 Pt1 115.54(15) . . ?
C18 N2 C22 118.2(2) . . ?
C18 N2 Pt1 127.49(16) . . ?
C22 N2 Pt1 114.04(15) . . ?
C27 N3 C23 118.1(2) . . ?
C27 N3 Pt1 129.29(18) . . ?
C23 N3 Pt1 112.51(16) . . ?
C36 B1 C28 112.94(18) . . ?
C36 B1 C52 102.28(17) . . ?
C28 B1 C52 113.28(17) . . ?
C36 B1 C44 112.69(17) . . ?
C28 B1 C44 102.31(17) . . ?
C52 B1 C44 113.79(17) . . ?
F6 C35 F4 108.7(6) . . ?
F6 C35 F5 108.6(6) . . ?
F4 C35 F5 106.0(5) . . ?
F6 C35 C32 108.7(5) . . ?
F4 C35 C32 116.0(5) . . ?
F5 C35 C32 108.6(5) . . ?
F4A C35A F5A 103.1(8) . . ?
F4A C35A F6A 102.2(7) . . ?
F5A C35A F6A 100.7(7) . . ?
F4A C35A C32 111.7(7) . . ?
F5A C35A C32 111.7(7) . . ?
F6A C35A C32 124.9(7) . . ?
F20 C58 F19 104.2(5) . . ?
F20 C58 F21 106.6(6) . . ?
F19 C58 F21 105.5(6) . . ?
F20 C58 C54 115.8(6) . . ?
F19 C58 C54 112.6(5) . . ?
F21 C58 C54 111.4(8) . . ?
F21A C58A F19A 106.4(11) . . ?
F21A C58A F20A 106.7(12) . . ?
F19A C58A F20A 107.1(11) . . ?
F21A C58A C54 114.4(16) . . ?
F19A C58A C54 115.6(11) . . ?
F20A C58A C54 106.1(12) . . ?
C8 S1 C5 91.60(12) . . ?
C1 Pt1 N1 79.80(9) . . ?
C1 Pt1 N2 101.76(8) . . ?
N1 Pt1 N2 177.84(8) . . ?
C1 Pt1 N3 178.46(8) . . ?
N1 Pt1 N3 101.07(8) . . ?
N2 Pt1 N3 77.40(8) . . ?

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
C6 C1 C2 C3 -5.0(3) . . . . ?
Pt1 C1 C2 C3 173.92(17) . . . . ?
C1 C2 C3 C4 2.9(3) . . . . ?
C2 C3 C4 C5 1.6(3) . . . . ?
C2 C3 C4 C7 175.6(2) . . . . ?
C3 C4 C5 C6 -3.9(3) . . . . ?
C7 C4 C5 C6 -178.81(19) . . . . ?
C3 C4 C5 S1 172.92(17) . . . . ?
C7 C4 C5 S1 -2.0(2) . . . . ?
C4 C5 C6 C1 1.7(3) . . . . ?
S1 C5 C6 C1 -174.56(16) . . . . ?
C4 C5 C6 C13 173.5(2) . . . . ?
S1 C5 C6 C13 -2.8(3) . . . . ?
C2 C1 C6 C5 2.6(3) . . . . ?
Pt1 C1 C6 C5 -176.45(15) . . . . ?
C2 C1 C6 C13 -170.00(19) . . . . ?
Pt1 C1 C6 C13 10.9(2) . . . . ?
C3 C4 C7 C8 -171.5(2) . . . . ?
C5 C4 C7 C8 2.8(3) . . . . ?
C3 C4 C7 C12 5.4(4) . . . . ?
C5 C4 C7 C12 179.7(2) . . . . ?
C12 C7 C8 C9 -0.2(3) . . . . ?
C4 C7 C8 C9 177.1(2) . . . . ?
C12 C7 C8 S1 -179.62(18) . . . . ?
C4 C7 C8 S1 -2.3(2) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
S1 C8 C9 C10 178.88(19) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C10 C11 C12 C7 -0.5(4) . . . . ?
C8 C7 C12 C11 0.7(4) . . . . ?
C4 C7 C12 C11 -176.1(2) . . . . ?
C5 C6 C13 N1 -168.2(2) . . . . ?
C1 C6 C13 N1 3.9(3) . . . . ?
C5 C6 C13 C14 7.5(4) . . . . ?
C1 C6 C13 C14 179.6(2) . . . . ?
N1 C13 C14 C15 5.5(4) . . . . ?
C6 C13 C14 C15 -170.0(2) . . . . ?
C13 C14 C15 C16 1.9(4) . . . . ?
C14 C15 C16 C17 -5.1(4) . . . . ?
C15 C16 C17 N1 1.1(4) . . . . ?
N2 C18 C19 C20 -0.4(4) . . . . ?
C18 C19 C20 C21 5.5(4) . . . . ?
C19 C20 C21 C22 -3.4(4) . . . . ?
C20 C21 C22 N2 -3.9(3) . . . . ?
C20 C21 C22 C23 167.7(2) . . . . ?
N2 C22 C23 N3 -2.7(3) . . . . ?
C21 C22 C23 N3 -174.7(2) . . . . ?
N2 C22 C23 C24 168.9(2) . . . . ?
C21 C22 C23 C24 -3.1(3) . . . . ?
N3 C23 C24 C25 2.4(3) . . . . ?
C22 C23 C24 C25 -168.6(2) . . . . ?
C23 C24 C25 C26 2.2(4) . . . . ?
C24 C25 C26 C27 -3.3(4) . . . . ?
C25 C26 C27 N3 -0.1(4) . . . . ?
C33 C28 C29 C30 0.9(3) . . . . ?
B1 C28 C29 C30 -169.3(2) . . . . ?
C28 C29 C30 C31 -1.5(4) . . . . ?
C28 C29 C30 C34 176.0(2) . . . . ?
C29 C30 C31 C32 0.6(4) . . . . ?
C34 C30 C31 C32 -176.9(2) . . . . ?
C30 C31 C32 C33 0.8(4) . . . . ?
C30 C31 C32 C35 179.9(4) . . . . ?
C30 C31 C32 C35A -178.2(5) . . . . ?
C31 C32 C33 C28 -1.4(4) . . . . ?
C35 C32 C33 C28 179.6(4) . . . . ?
C35A C32 C33 C28 177.8(5) . . . . ?
C29 C28 C33 C32 0.5(3) . . . . ?
B1 C28 C33 C32 170.8(2) . . . . ?
C29 C30 C34 F1 6.8(4) . . . . ?
C31 C30 C34 F1 -175.6(3) . . . . ?
C29 C30 C34 F2 -113.1(3) . . . . ?
C31 C30 C34 F2 64.5(3) . . . . ?
C29 C30 C34 F3 129.6(3) . . . . ?
C31 C30 C34 F3 -52.9(3) . . . . ?
C41 C36 C37 C38 1.3(3) . . . . ?
B1 C36 C37 C38 -169.0(2) . . . . ?
C36 C37 C38 C39 -0.1(3) . . . . ?
C36 C37 C38 C42 -179.3(2) . . . . ?
C37 C38 C39 C40 -0.7(3) . . . . ?
C42 C38 C39 C40 178.5(2) . . . . ?
C38 C39 C40 C41 0.2(3) . . . . ?
C38 C39 C40 C43 -178.5(2) . . . . ?
C39 C40 C41 C36 1.2(3) . . . . ?
C43 C40 C41 C36 179.8(2) . . . . ?
C37 C36 C41 C40 -1.8(3) . . . . ?
B1 C36 C41 C40 168.23(19) . . . . ?
C37 C38 C42 F8A 92.4(13) . . . . ?
C39 C38 C42 F8A -86.8(13) . . . . ?
C37 C38 C42 F9 -130.3(7) . . . . ?
C39 C38 C42 F9 50.5(7) . . . . ?
C37 C38 C42 F7 -4.9(12) . . . . ?
C39 C38 C42 F7 175.9(12) . . . . ?
C37 C38 C42 F9A -143.7(10) . . . . ?
C39 C38 C42 F9A 37.1(10) . . . . ?
C37 C38 C42 F8 111.7(6) . . . . ?
C39 C38 C42 F8 -67.5(6) . . . . ?
C37 C38 C42 F7A -29.1(9) . . . . ?
C39 C38 C42 F7A 151.7(8) . . . . ?
C39 C40 C43 F10 73.3(3) . . . . ?
C41 C40 C43 F10 -105.3(2) . . . . ?
C39 C40 C43 F12 -165.5(2) . . . . ?
C41 C40 C43 F12 15.9(3) . . . . ?
C39 C40 C43 F11 -45.8(3) . . . . ?
C41 C40 C43 F11 135.5(2) . . . . ?
C49 C44 C45 C46 -0.9(3) . . . . ?
B1 C44 C45 C46 171.66(19) . . . . ?
C44 C45 C46 C47 2.6(3) . . . . ?
C44 C45 C46 C50 -174.5(2) . . . . ?
C45 C46 C47 C48 -1.5(3) . . . . ?
C50 C46 C47 C48 175.6(2) . . . . ?
C46 C47 C48 C49 -1.1(3) . . . . ?
C46 C47 C48 C51 179.4(2) . . . . ?
C47 C48 C49 C44 2.8(3) . . . . ?
C51 C48 C49 C44 -177.8(2) . . . . ?
C45 C44 C49 C48 -1.7(3) . . . . ?
B1 C44 C49 C48 -174.0(2) . . . . ?
C45 C46 C50 F13A -3.2(17) . . . . ?
C47 C46 C50 F13A 179.6(17) . . . . ?
C45 C46 C50 F15A -126.1(11) . . . . ?
C47 C46 C50 F15A 56.7(11) . . . . ?
C45 C46 C50 F14A 116.5(14) . . . . ?
C47 C46 C50 F14A -60.7(14) . . . . ?
C45 C46 C50 F13 -27.7(5) . . . . ?
C47 C46 C50 F13 155.1(4) . . . . ?
C45 C46 C50 F15 -148.3(7) . . . . ?
C47 C46 C50 F15 34.6(7) . . . . ?
C45 C46 C50 F14 91.7(6) . . . . ?
C47 C46 C50 F14 -85.5(6) . . . . ?
C47 C48 C51 F17 -42.2(3) . . . . ?
C49 C48 C51 F17 138.4(2) . . . . ?
C47 C48 C51 F18 -164.4(2) . . . . ?
C49 C48 C51 F18 16.1(3) . . . . ?
C47 C48 C51 F16 77.7(3) . . . . ?
C49 C48 C51 F16 -101.8(3) . . . . ?
C57 C52 C53 C54 1.3(3) . . . . ?
B1 C52 C53 C54 172.8(2) . . . . ?
C52 C53 C54 C55 -1.2(4) . . . . ?
C52 C53 C54 C58A -177.0(8) . . . . ?
C52 C53 C54 C58 177.2(3) . . . . ?
C53 C54 C55 C56 0.4(4) . . . . ?
C58A C54 C55 C56 176.9(7) . . . . ?
C58 C54 C55 C56 -177.9(4) . . . . ?
C54 C55 C56 C57 0.1(4) . . . . ?
C54 C55 C56 C59 179.6(2) . . . . ?
C55 C56 C57 C52 0.0(4) . . . . ?
C59 C56 C57 C52 -179.5(2) . . . . ?
C53 C52 C57 C56 -0.7(3) . . . . ?
B1 C52 C57 C56 -172.4(2) . . . . ?
C55 C56 C59 F22A 10.8(13) . . . . ?
C57 C56 C59 F22A -169.7(13) . . . . ?
C55 C56 C59 F24 -81.2(9) . . . . ?
C57 C56 C59 F24 98.4(9) . . . . ?
C55 C56 C59 F23A 137.1(8) . . . . ?
C57 C56 C59 F23A -43.4(8) . . . . ?
C55 C56 C59 F23 153.5(7) . . . . ?
C57 C56 C59 F23 -27.0(8) . . . . ?
C55 C56 C59 F24A -108.7(9) . . . . ?
C57 C56 C59 F24A 70.8(9) . . . . ?
C55 C56 C59 F22 37.7(7) . . . . ?
C57 C56 C59 F22 -142.8(6) . . . . ?
C16 C17 N1 C13 6.2(4) . . . . ?
C16 C17 N1 Pt1 -169.5(2) . . . . ?
C14 C13 N1 C17 -9.4(3) . . . . ?
C6 C13 N1 C17 166.7(2) . . . . ?
C14 C13 N1 Pt1 166.74(17) . . . . ?
C6 C13 N1 Pt1 -17.2(2) . . . . ?
C19 C18 N2 C22 -6.8(3) . . . . ?
C19 C18 N2 Pt1 167.17(18) . . . . ?
C21 C22 N2 C18 8.9(3) . . . . ?
C23 C22 N2 C18 -163.3(2) . . . . ?
C21 C22 N2 Pt1 -165.84(17) . . . . ?
C23 C22 N2 Pt1 21.9(2) . . . . ?
C26 C27 N3 C23 4.6(3) . . . . ?
C26 C27 N3 Pt1 -171.93(19) . . . . ?
C24 C23 N3 C27 -5.7(3) . . . . ?
C22 C23 N3 C27 166.2(2) . . . . ?
C24 C23 N3 Pt1 171.39(17) . . . . ?
C22 C23 N3 Pt1 -16.8(2) . . . . ?
C37 C36 B1 C28 -42.6(3) . . . . ?
C41 C36 B1 C28 147.7(2) . . . . ?
C37 C36 B1 C52 79.5(2) . . . . ?
C41 C36 B1 C52 -90.2(2) . . . . ?
C37 C36 B1 C44 -157.93(19) . . . . ?
C41 C36 B1 C44 32.4(3) . . . . ?
C33 C28 B1 C36 154.8(2) . . . . ?
C29 C28 B1 C36 -35.5(3) . . . . ?
C33 C28 B1 C52 39.2(3) . . . . ?
C29 C28 B1 C52 -151.2(2) . . . . ?
C33 C28 B1 C44 -83.8(2) . . . . ?
C29 C28 B1 C44 85.9(2) . . . . ?
C57 C52 B1 C36 77.6(2) . . . . ?
C53 C52 B1 C36 -93.6(2) . . . . ?
C57 C52 B1 C28 -160.6(2) . . . . ?
C53 C52 B1 C28 28.3(3) . . . . ?
C57 C52 B1 C44 -44.3(3) . . . . ?
C53 C52 B1 C44 144.6(2) . . . . ?
C49 C44 B1 C36 -135.5(2) . . . . ?
C45 C44 B1 C36 52.5(3) . . . . ?
C49 C44 B1 C28 103.0(2) . . . . ?
C45 C44 B1 C28 -69.0(2) . . . . ?
C49 C44 B1 C52 -19.6(3) . . . . ?
C45 C44 B1 C52 168.41(19) . . . . ?
C31 C32 C35 F6 -137.8(5) . . . . ?
C33 C32 C35 F6 41.3(7) . . . . ?
C31 C32 C35 F4 -14.9(7) . . . . ?
C33 C32 C35 F4 164.1(4) . . . . ?
C31 C32 C35 F5 104.2(5) . . . . ?
C33 C32 C35 F5 -76.7(6) . . . . ?
C31 C32 C35A F4A -65.5(9) . . . . ?
C33 C32 C35A F4A 115.4(7) . . . . ?
C31 C32 C35A F5A 49.3(10) . . . . ?
C33 C32 C35A F5A -129.8(7) . . . . ?
C31 C32 C35A F6A 170.7(6) . . . . ?
C33 C32 C35A F6A -8.4(10) . . . . ?
C55 C54 C58 F20 139.9(5) . . . . ?
C53 C54 C58 F20 -38.5(7) . . . . ?
C55 C54 C58 F19 -100.3(5) . . . . ?
C53 C54 C58 F19 81.3(5) . . . . ?
C55 C54 C58 F21 18.0(9) . . . . ?
C53 C54 C58 F21 -160.4(7) . . . . ?
C55 C54 C58A F21A 45.3(17) . . . . ?
C53 C54 C58A F21A -138.5(13) . . . . ?
C55 C54 C58A F19A -78.8(16) . . . . ?
C53 C54 C58A F19A 97.3(14) . . . . ?
C55 C54 C58A F20A 162.7(15) . . . . ?
C53 C54 C58A F20A -21.2(16) . . . . ?
C9 C8 S1 C5 -178.3(2) . . . . ?
C7 C8 S1 C5 1.01(18) . . . . ?
C4 C5 S1 C8 0.60(17) . . . . ?
C6 C5 S1 C8 177.2(2) . . . . ?

_refine_diff_density_max         1.051
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.075


_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1529883'
_audit_update_record             
;
2017-01-27 deposited with the CCDC.
2017-02-22 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         'C35 H25 Cl N O2 P Pt S, C H2 Cl2'
_chemical_formula_sum            'C36 H27 Cl3 N O2 P Pt S'
_chemical_formula_weight         870.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 '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                   9.0984(5)
_cell_length_b                   12.7450(8)
_cell_length_c                   14.8158(9)
_cell_angle_alpha                73.077(2)
_cell_angle_beta                 86.803(2)
_cell_angle_gamma                84.281(2)
_cell_volume                     1634.80(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9987
_cell_measurement_theta_min      3.72
_cell_measurement_theta_max      38.09

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_F_000             852
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.971
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.126
_exptl_absorpt_coefficient_mu    4.685
_shelx_estimated_absorpt_T_min   0.092
_shelx_estimated_absorpt_T_max   0.590
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.374
_exptl_absorpt_correction_T_max  0.554

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 16
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_reflns_number            47425
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.503
_diffrn_reflns_theta_max         38.267
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             16973
_reflns_number_gt                15529
_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       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond v.4.03 (Brandenburg, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0195P)²+0.8721P] 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         16973
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0196
_refine_ls_wR_factor_ref         0.0462
_refine_ls_wR_factor_gt          0.0444
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
C1 C 1.11336(13) 0.72719(10) 0.79185(9) 0.01582(19) Uani 1 1 d . . . . .
C2 C 1.23525(14) 0.68581(11) 0.74627(9) 0.0180(2) Uani 1 1 d . . . . .
H2 H 1.2222 0.6769 0.6858 0.022 Uiso 1 1 calc R U . . .
C3 C 1.37350(14) 0.65735(11) 0.78530(9) 0.0183(2) Uani 1 1 d . . . . .
H3 H 1.4530 0.6295 0.7520 0.022 Uiso 1 1 calc R U . . .
C4 C 1.39498(13) 0.66983(10) 0.87338(9) 0.01649(19) Uani 1 1 d . . . . .
C5 C 1.27877(14) 0.71730(10) 0.91853(9) 0.01590(19) Uani 1 1 d . . . . .
C6 C 1.13861(13) 0.74828(10) 0.87898(9) 0.01527(19) Uani 1 1 d . . . . .
C7 C 1.53116(14) 0.63716(10) 0.92693(9) 0.0171(2) Uani 1 1 d . . . . .
C8 C 1.52104(15) 0.66208(11) 1.01226(10) 0.0196(2) Uani 1 1 d . . . . .
C9 C 1.63377(18) 0.63604(13) 1.07600(11) 0.0255(3) Uani 1 1 d . . . . .
H9 H 1.6232 0.6543 1.1339 0.031 Uiso 1 1 calc R U . . .
C10 C 1.76396(17) 0.58170(13) 1.05132(11) 0.0266(3) Uani 1 1 d . . . . .
H10 H 1.8443 0.5623 1.0930 0.032 Uiso 1 1 calc R U . . .
C11 C 1.77679(16) 0.55585(13) 0.96621(11) 0.0241(3) Uani 1 1 d . . . . .
H11 H 1.8660 0.5187 0.9507 0.029 Uiso 1 1 calc R U . . .
C12 C 1.66167(15) 0.58326(12) 0.90333(10) 0.0208(2) Uani 1 1 d . . . . .
H12 H 1.6720 0.5655 0.8452 0.025 Uiso 1 1 calc R U . . .
C13 C 1.01139(14) 0.80426(10) 0.91764(9) 0.01629(19) Uani 1 1 d . . . . .
C14 C 1.00819(16) 0.84170(12) 0.99716(10) 0.0214(2) Uani 1 1 d . . . . .
H14 H 1.0948 0.8321 1.0327 0.026 Uiso 1 1 calc R U . . .
C15 C 0.87871(17) 0.89310(12) 1.02475(11) 0.0233(2) Uani 1 1 d . . . . .
H15 H 0.8762 0.9180 1.0794 0.028 Uiso 1 1 calc R U . . .
C16 C 0.75387(17) 0.90770(13) 0.97212(11) 0.0245(3) Uani 1 1 d . . . . .
H16 H 0.6639 0.9419 0.9901 0.029 Uiso 1 1 calc R U . . .
C17 C 0.76312(16) 0.87116(12) 0.89246(10) 0.0220(2) Uani 1 1 d . . . . .
H17 H 0.6779 0.8813 0.8556 0.026 Uiso 1 1 calc R U . . .
C18 C 1.02518(13) 0.55412(10) 0.65807(9) 0.01495(18) Uani 1 1 d . . . . .
C19 C 1.14253(15) 0.51706(11) 0.60704(10) 0.0193(2) Uani 1 1 d . . . . .
H19 H 1.1778 0.5653 0.5499 0.023 Uiso 1 1 calc R U . . .
C20 C 1.20800(16) 0.41010(12) 0.63929(11) 0.0231(2) Uani 1 1 d . . . . .
H20 H 1.2897 0.3863 0.6051 0.028 Uiso 1 1 calc R U . . .
C21 C 1.15470(17) 0.33797(12) 0.72103(11) 0.0237(3) Uani 1 1 d . . . . .
H21 H 1.1992 0.2647 0.7427 0.028 Uiso 1 1 calc R U . . .
C22 C 1.03638(17) 0.37311(12) 0.77100(10) 0.0234(2) Uani 1 1 d . . . . .
H22 H 0.9979 0.3234 0.8261 0.028 Uiso 1 1 calc R U . . .
C23 C 0.97385(15) 0.48102(11) 0.74071(9) 0.0198(2) Uani 1 1 d . . . . .
H23 H 0.8952 0.5053 0.7767 0.024 Uiso 1 1 calc R U . . .
C24 C 1.04319(14) 0.77225(11) 0.52386(9) 0.0172(2) Uani 1 1 d . . . . .
C25 C 1.10871(16) 0.86453(11) 0.52957(11) 0.0218(2) Uani 1 1 d . . . . .
H25 H 1.1013 0.8846 0.5867 0.026 Uiso 1 1 calc R U . . .
C26 C 1.18482(18) 0.92717(13) 0.45159(12) 0.0272(3) Uani 1 1 d . . . . .
H26 H 1.2286 0.9903 0.4555 0.033 Uiso 1 1 calc R U . . .
C27 C 1.19714(18) 0.89787(14) 0.36814(12) 0.0281(3) Uani 1 1 d . . . . .
H27 H 1.2495 0.9408 0.3152 0.034 Uiso 1 1 calc R U . . .
C28 C 1.13295(17) 0.80582(14) 0.36200(10) 0.0266(3) Uani 1 1 d . . . . .
H28 H 1.1422 0.7854 0.3050 0.032 Uiso 1 1 calc R U . . .
C29 C 1.05503(16) 0.74353(13) 0.43932(10) 0.0219(2) Uani 1 1 d . . . . .
H29 H 1.0098 0.6813 0.4347 0.026 Uiso 1 1 calc R U . . .
C30 C 0.76465(13) 0.68298(11) 0.57250(9) 0.01660(19) Uani 1 1 d . . . . .
C31 C 0.68704(15) 0.58951(12) 0.60394(10) 0.0208(2) Uani 1 1 d . . . . .
H31 H 0.7302 0.5253 0.6480 0.025 Uiso 1 1 calc R U . . .
C32 C 0.54671(16) 0.58980(14) 0.57110(11) 0.0261(3) Uani 1 1 d . . . . .
H32 H 0.4941 0.5260 0.5933 0.031 Uiso 1 1 calc R U . . .
C33 C 0.48311(16) 0.68251(15) 0.50627(12) 0.0278(3) Uani 1 1 d . . . . .
H33 H 0.3868 0.6827 0.4845 0.033 Uiso 1 1 calc R U . . .
C34 C 0.56071(16) 0.77497(14) 0.47337(11) 0.0257(3) Uani 1 1 d . . . . .
H34 H 0.5180 0.8383 0.4282 0.031 Uiso 1 1 calc R U . . .
C35 C 0.70045(15) 0.77546(12) 0.50601(10) 0.0211(2) Uani 1 1 d . . . . .
H35 H 0.7530 0.8392 0.4830 0.025 Uiso 1 1 calc R U . . .
C36 C 0.6459(3) 1.01828(18) 0.2302(3) 0.0620(8) Uani 1 1 d . . . . .
H36A H 0.5864 1.0438 0.2790 0.074 Uiso 1 1 calc R U . . .
H36B H 0.6540 1.0824 0.1738 0.074 Uiso 1 1 calc R U . . .
O1 O 1.36197(14) 0.84438(10) 1.01688(9) 0.0291(2) Uani 1 1 d . . . . .
O2 O 1.26800(13) 0.66924(10) 1.10791(8) 0.0277(2) Uani 1 1 d . . . . .
P1 P 0.93745(3) 0.69453(3) 0.62431(2) 0.01398(5) Uani 1 1 d . . . . .
S1 S 1.34684(4) 0.73034(3) 1.02547(2) 0.01888(5) Uani 1 1 d . . . . .
Cl1 Cl 0.65821(3) 0.82941(3) 0.70573(2) 0.02075(5) Uani 1 1 d . . . . .
Cl2 Cl 0.82407(6) 0.96934(4) 0.27289(4) 0.04055(10) Uani 1 1 d . . . . .
Cl3 Cl 0.55376(6) 0.91982(5) 0.20047(4) 0.04630(12) Uani 1 1 d . . . . .
Pt1 Pt 0.90725(2) 0.76641(2) 0.74617(2) 0.01398(1) Uani 1 1 d . . . . .
N1 N 0.88799(12) 0.82195(9) 0.86551(8) 0.01619(17) 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 1.4041(18) . ?
C1 C6 1.4278(17) . ?
C1 Pt1 1.9955(12) . ?
C2 C3 1.3843(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.3863(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.4003(18) . ?
C4 C7 1.4672(18) . ?
C5 C6 1.4049(17) . ?
C5 S1 1.7901(13) . ?
C6 C13 1.4753(17) . ?
C7 C8 1.3865(19) . ?
C7 C12 1.3911(19) . ?
C8 C9 1.3826(19) . ?
C8 S1 1.7598(14) . ?
C9 C10 1.397(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 N1 1.3612(17) . ?
C13 C14 1.3919(19) . ?
C14 C15 1.390(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(2) . ?
C16 H16 0.9500 . ?
C17 N1 1.3404(17) . ?
C17 H17 0.9500 . ?
C18 C23 1.3943(18) . ?
C18 C19 1.3972(18) . ?
C18 P1 1.8244(12) . ?
C19 C20 1.390(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.3891(19) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.3962(19) . ?
C24 C29 1.3994(19) . ?
C24 P1 1.8148(13) . ?
C25 C26 1.391(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.3938(18) . ?
C30 C35 1.3970(19) . ?
C30 P1 1.8246(12) . ?
C31 C32 1.391(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 Cl3 1.745(3) . ?
C36 Cl2 1.760(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O1 S1 1.4415(12) . ?
O2 S1 1.4397(12) . ?
P1 Pt1 2.2432(3) . ?
Cl1 Pt1 2.3763(3) . ?
Pt1 N1 2.0802(11) . ?

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 117.34(11) . . ?
C2 C1 Pt1 127.30(9) . . ?
C6 C1 Pt1 115.30(9) . . ?
C3 C2 C1 123.07(12) . . ?
C3 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
C2 C3 C4 119.41(12) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 119.26(11) . . ?
C3 C4 C7 126.16(12) . . ?
C5 C4 C7 114.58(11) . . ?
C4 C5 C6 121.82(11) . . ?
C4 C5 S1 107.81(9) . . ?
C6 C5 S1 130.36(10) . . ?
C5 C6 C1 118.77(11) . . ?
C5 C6 C13 126.30(11) . . ?
C1 C6 C13 114.91(11) . . ?
C8 C7 C12 118.67(12) . . ?
C8 C7 C4 113.25(11) . . ?
C12 C7 C4 128.05(12) . . ?
C9 C8 C7 123.64(14) . . ?
C9 C8 S1 126.29(12) . . ?
C7 C8 S1 110.06(10) . . ?
C8 C9 C10 116.97(14) . . ?
C8 C9 H9 121.5 . . ?
C10 C9 H9 121.5 . . ?
C11 C10 C9 120.47(13) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 121.34(14) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C7 118.92(13) . . ?
C11 C12 H12 120.5 . . ?
C7 C12 H12 120.5 . . ?
N1 C13 C14 119.27(12) . . ?
N1 C13 C6 113.59(11) . . ?
C14 C13 C6 127.12(12) . . ?
C15 C14 C13 120.22(13) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 119.48(13) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 118.26(13) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
N1 C17 C16 122.37(13) . . ?
N1 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C23 C18 C19 118.59(12) . . ?
C23 C18 P1 117.74(9) . . ?
C19 C18 P1 123.65(10) . . ?
C20 C19 C18 120.42(13) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 120.33(13) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 119.71(13) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.12(13) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 120.79(13) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
C25 C24 C29 119.44(12) . . ?
C25 C24 P1 119.67(10) . . ?
C29 C24 P1 120.84(10) . . ?
C26 C25 C24 120.01(14) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 120.31(15) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 120.05(14) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 119.98(15) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C24 120.19(14) . . ?
C28 C29 H29 119.9 . . ?
C24 C29 H29 119.9 . . ?
C31 C30 C35 118.83(12) . . ?
C31 C30 P1 122.34(10) . . ?
C35 C30 P1 118.47(10) . . ?
C32 C31 C30 120.27(13) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 120.42(14) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 119.62(13) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 120.29(14) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C30 120.54(13) . . ?
C34 C35 H35 119.7 . . ?
C30 C35 H35 119.7 . . ?
Cl3 C36 Cl2 113.52(12) . . ?
Cl3 C36 H36A 108.9 . . ?
Cl2 C36 H36A 108.9 . . ?
Cl3 C36 H36B 108.9 . . ?
Cl2 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C24 P1 C18 106.89(6) . . ?
C24 P1 C30 103.15(6) . . ?
C18 P1 C30 104.02(6) . . ?
C24 P1 Pt1 115.30(4) . . ?
C18 P1 Pt1 112.53(4) . . ?
C30 P1 Pt1 113.88(4) . . ?
O2 S1 O1 116.95(8) . . ?
O2 S1 C8 111.01(7) . . ?
O1 S1 C8 109.99(7) . . ?
O2 S1 C5 112.36(7) . . ?
O1 S1 C5 110.15(7) . . ?
C8 S1 C5 94.04(6) . . ?
C1 Pt1 N1 80.07(5) . . ?
C1 Pt1 P1 96.80(4) . . ?
N1 Pt1 P1 175.55(3) . . ?
C1 Pt1 Cl1 172.00(4) . . ?
N1 Pt1 Cl1 92.27(3) . . ?
P1 Pt1 Cl1 90.973(12) . . ?
C17 N1 C13 120.35(12) . . ?
C17 N1 Pt1 123.70(9) . . ?
C13 N1 Pt1 115.94(8) . . ?

_refine_diff_density_max         1.693
_refine_diff_density_min         -1.915
_refine_diff_density_rms         0.101


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

data_8
_database_code_depnum_ccdc_archive 'CCDC 1529880'
_audit_update_record             
;
2017-01-27 deposited with the CCDC.
2017-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C47 H34 N P2 Pt S'
_chemical_formula_sum            'C79 H46 B F24 N P2 Pt S'
_chemical_formula_weight         1765.07

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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                   10.4003(8)
_cell_length_b                   36.096(3)
_cell_length_c                   19.1737(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.873(2)
_cell_angle_gamma                90
_cell_volume                     7197.2(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9578
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      30.51

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_F_000             3488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.703
_exptl_crystal_size_mid          0.352
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    2.131
_shelx_estimated_absorpt_T_min   0.316
_shelx_estimated_absorpt_T_max   0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_device       
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_reflns_number            195720
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.203
_diffrn_reflns_theta_max         30.000
_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             20988
_reflns_number_gt                18451
_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       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond v.4.03 (Brandenburg, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0212P)²+10.0002P] 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         20988
_refine_ls_number_parameters     1066
_refine_ls_number_restraints     117
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0671
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.105
_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 0.5723(2) 0.08119(6) 0.90386(12) 0.0203(4) Uani 1 1 d . . . . .
C2 C 0.6147(2) 0.09268(7) 0.96979(12) 0.0265(5) Uani 1 1 d . . . . .
H2 H 0.6845 0.1096 0.9732 0.032 Uiso 1 1 calc R U . . .
C3 C 0.5582(2) 0.08021(7) 1.03026(12) 0.0278(5) Uani 1 1 d . . . . .
H3 H 0.5898 0.0884 1.0744 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4551(2) 0.05562(6) 1.02666(12) 0.0237(4) Uani 1 1 d . . . . .
C5 C 0.4133(2) 0.04247(6) 0.96118(12) 0.0211(4) Uani 1 1 d . . . . .
C6 C 0.4732(2) 0.05453(6) 0.89947(11) 0.0200(4) Uani 1 1 d . . . . .
C7 C 0.3814(2) 0.04070(7) 1.08396(12) 0.0254(5) Uani 1 1 d . . . . .
C8 C 0.2836(2) 0.01702(7) 1.06037(13) 0.0265(5) Uani 1 1 d . . . . .
C9 C 0.1989(3) -0.00016(8) 1.10593(15) 0.0358(6) Uani 1 1 d . . . . .
H9 H 0.1328 -0.0161 1.0891 0.043 Uiso 1 1 calc R U . . .
C10 C 0.2146(3) 0.00689(8) 1.17627(15) 0.0399(7) Uani 1 1 d . . . . .
H10 H 0.1577 -0.0042 1.2084 0.048 Uiso 1 1 calc R U . . .
C11 C 0.3114(3) 0.02981(9) 1.20096(14) 0.0405(7) Uani 1 1 d . . . . .
H11 H 0.3206 0.0339 1.2497 0.049 Uiso 1 1 calc R U . . .
C12 C 0.3955(3) 0.04699(8) 1.15564(13) 0.0336(6) Uani 1 1 d . . . . .
H12 H 0.4615 0.0628 1.1731 0.040 Uiso 1 1 calc R U . . .
C13 C 0.4408(2) 0.04069(6) 0.82956(12) 0.0212(4) Uani 1 1 d . . . . .
C14 C 0.3564(3) 0.01179(7) 0.81335(13) 0.0301(5) Uani 1 1 d . . . . .
H14 H 0.3122 -0.0005 0.8496 0.036 Uiso 1 1 calc R U . . .
C15 C 0.3364(3) 0.00100(8) 0.74504(14) 0.0340(6) Uani 1 1 d . . . . .
H15 H 0.2774 -0.0183 0.7341 0.041 Uiso 1 1 calc R U . . .
C16 C 0.4025(3) 0.01839(8) 0.69280(13) 0.0327(6) Uani 1 1 d . . . . .
H16 H 0.3911 0.0111 0.6455 0.039 Uiso 1 1 calc R U . . .
C17 C 0.4858(3) 0.04663(7) 0.71080(13) 0.0295(5) Uani 1 1 d . . . . .
H17 H 0.5321 0.0586 0.6749 0.035 Uiso 1 1 calc R U . . .
C18 C 0.8266(2) 0.10104(7) 0.66459(12) 0.0256(4) Uani 1 1 d . . . . .
C19 C 0.9125(3) 0.11926(9) 0.62215(19) 0.0472(8) Uani 1 1 d . . . . .
H19 H 0.8958 0.1441 0.6081 0.057 Uiso 1 1 calc R U . . .
C20 C 1.0227(3) 0.10156(11) 0.6000(2) 0.0583(10) Uani 1 1 d . . . . .
H20 H 1.0796 0.1141 0.5697 0.070 Uiso 1 1 calc R U . . .
C21 C 1.0505(3) 0.06607(10) 0.62146(18) 0.0500(8) Uani 1 1 d . . . . .
H21 H 1.1285 0.0545 0.6082 0.060 Uiso 1 1 calc R U . . .
C22 C 0.9645(4) 0.04751(10) 0.66229(19) 0.0577(10) Uani 1 1 d . . . . .
H22 H 0.9816 0.0227 0.6761 0.069 Uiso 1 1 calc R U . . .
C23 C 0.8523(3) 0.06491(8) 0.68346(16) 0.0441(7) Uani 1 1 d . . . . .
H23 H 0.7927 0.0518 0.7112 0.053 Uiso 1 1 calc R U . . .
C24 C 0.5643(2) 0.12471(7) 0.62851(12) 0.0266(5) Uani 1 1 d . . . . .
C25 C 0.4451(3) 0.13975(9) 0.64444(16) 0.0417(7) Uani 1 1 d . . . . .
H25 H 0.4273 0.1469 0.6910 0.050 Uiso 1 1 calc R U . . .
C26 C 0.3525(3) 0.14424(10) 0.59266(19) 0.0530(9) Uani 1 1 d . . . . .
H26 H 0.2718 0.1550 0.6034 0.064 Uiso 1 1 calc R U . . .
C27 C 0.3772(4) 0.13305(10) 0.52536(18) 0.0536(9) Uani 1 1 d . . . . .
H27 H 0.3129 0.1358 0.4900 0.064 Uiso 1 1 calc R U . . .
C28 C 0.4935(4) 0.11800(10) 0.50932(16) 0.0498(8) Uani 1 1 d . . . . .
H28 H 0.5096 0.1105 0.4628 0.060 Uiso 1 1 calc R U . . .
C29 C 0.5888(3) 0.11357(8) 0.56065(14) 0.0364(6) Uani 1 1 d . . . . .
H29 H 0.6696 0.1031 0.5493 0.044 Uiso 1 1 calc R U . . .
C30 C 0.7244(2) 0.17169(6) 0.70946(12) 0.0222(4) Uani 1 1 d . . . . .
C31 C 0.7216(3) 0.19773(7) 0.65570(13) 0.0283(5) Uani 1 1 d . . . . .
H31 H 0.6964 0.1905 0.6098 0.034 Uiso 1 1 calc R U . . .
C32 C 0.7557(3) 0.23419(7) 0.66943(14) 0.0325(6) Uani 1 1 d . . . . .
H32 H 0.7551 0.2519 0.6328 0.039 Uiso 1 1 calc R U . . .
C33 C 0.7906(3) 0.24480(7) 0.73664(14) 0.0333(6) Uani 1 1 d . . . . .
H33 H 0.8141 0.2698 0.7457 0.040 Uiso 1 1 calc R U . . .
C34 C 0.7916(2) 0.21931(7) 0.79089(13) 0.0272(5) Uani 1 1 d . . . . .
H34 H 0.8143 0.2269 0.8369 0.033 Uiso 1 1 calc R U . . .
C35 C 0.7590(2) 0.18253(6) 0.77723(12) 0.0215(4) Uani 1 1 d . . . . .
C36 C 0.7535(2) 0.16967(6) 0.92450(12) 0.0238(4) Uani 1 1 d . . . . .
C37 C 0.6385(3) 0.18718(8) 0.94024(15) 0.0368(6) Uani 1 1 d . . . . .
H37 H 0.5685 0.1868 0.9078 0.044 Uiso 1 1 calc R U . . .
C38 C 0.6267(3) 0.20527(9) 1.00398(17) 0.0474(8) Uani 1 1 d . . . . .
H38 H 0.5487 0.2176 1.0146 0.057 Uiso 1 1 calc R U . . .
C39 C 0.7270(4) 0.20545(9) 1.05177(15) 0.0481(8) Uani 1 1 d . . . . .
H39 H 0.7175 0.2175 1.0954 0.058 Uiso 1 1 calc R U . . .
C40 C 0.8409(3) 0.18817(10) 1.03614(15) 0.0458(7) Uani 1 1 d . . . . .
H40 H 0.9101 0.1884 1.0691 0.055 Uiso 1 1 calc R U . . .
C41 C 0.8553(3) 0.17039(8) 0.97260(13) 0.0332(6) Uani 1 1 d . . . . .
H41 H 0.9345 0.1587 0.9619 0.040 Uiso 1 1 calc R U . . .
C42 C 0.9312(2) 0.12974(7) 0.83831(12) 0.0244(5) Uani 1 1 d . . . . .
C43 C 1.0296(3) 0.15243(9) 0.8154(2) 0.0487(8) Uani 1 1 d . . . . .
H43 H 1.0109 0.1770 0.8005 0.058 Uiso 1 1 calc R U . . .
C44 C 1.1547(3) 0.13945(12) 0.8140(2) 0.0651(11) Uani 1 1 d . . . . .
H44 H 1.2216 0.1551 0.7981 0.078 Uiso 1 1 calc R U . . .
C45 C 1.1822(3) 0.10433(12) 0.8354(3) 0.0691(12) Uani 1 1 d . . . . .
H45 H 1.2682 0.0954 0.8342 0.083 Uiso 1 1 calc R U . . .
C46 C 1.0854(4) 0.08171(11) 0.8588(3) 0.0777(14) Uani 1 1 d . . . . .
H46 H 1.1049 0.0573 0.8743 0.093 Uiso 1 1 calc R U . . .
C47 C 0.9599(3) 0.09431(8) 0.8600(2) 0.0507(9) Uani 1 1 d . . . . .
H47 H 0.8934 0.0785 0.8757 0.061 Uiso 1 1 calc R U . . .
C48 C 1.1573(2) 0.10457(6) 0.34496(11) 0.0200(4) Uani 1 1 d . . . . .
C49 C 1.0322(2) 0.09400(6) 0.36335(12) 0.0219(4) Uani 1 1 d . . . . .
H49 H 0.9616 0.1084 0.3468 0.026 Uiso 1 1 calc R U . . .
C50 C 1.0080(2) 0.06333(7) 0.40483(12) 0.0240(5) Uani 1 1 d . . . . .
C51 C 1.1080(3) 0.04146(7) 0.42982(13) 0.0288(5) Uani 1 1 d . . . . .
H51 H 1.0916 0.0205 0.4584 0.035 Uiso 1 1 calc R U . . .
C52 C 1.2328(2) 0.05091(7) 0.41210(12) 0.0252(5) Uani 1 1 d . . . . .
C53 C 1.2561(2) 0.08179(6) 0.37064(11) 0.0217(4) Uani 1 1 d . . . . .
H53 H 1.3424 0.0876 0.3593 0.026 Uiso 1 1 calc R U . . .
C54 C 0.8725(3) 0.05375(8) 0.42294(14) 0.0324(5) Uani 1 1 d . . . . .
C55 C 1.3412(3) 0.02749(8) 0.43932(15) 0.0339(6) Uani 1 1 d . . . . .
C56 C 1.0815(2) 0.17401(6) 0.31899(12) 0.0200(4) Uani 1 1 d . . . . .
C57 C 1.0272(2) 0.19984(6) 0.27235(12) 0.0231(4) Uani 1 1 d . . . . .
H57 H 1.0468 0.1981 0.2242 0.028 Uiso 1 1 calc R U . . .
C58 C 0.9456(2) 0.22792(7) 0.29436(14) 0.0276(5) Uani 1 1 d . . . . .
C59 C 0.9127(2) 0.23131(7) 0.36390(14) 0.0296(5) Uani 1 1 d . . . . .
H59 H 0.8566 0.2504 0.3788 0.036 Uiso 1 1 calc R U . . .
C60 C 0.9642(2) 0.20605(7) 0.41098(13) 0.0267(5) Uani 1 1 d . . . . .
C61 C 1.0471(2) 0.17842(7) 0.38862(12) 0.0241(5) Uani 1 1 d . . . . .
H61 H 1.0820 0.1618 0.4223 0.029 Uiso 1 1 calc R U . . .
C62 C 0.8889(3) 0.25508(9) 0.24344(17) 0.0420(7) Uani 1 1 d . . . . .
C63 C 0.9248(3) 0.20571(9) 0.48559(15) 0.0398(6) Uani 1 1 d . . . . .
C64 C 1.1563(2) 0.13030(6) 0.21356(11) 0.0195(4) Uani 1 1 d . . . . .
C65 C 1.0684(2) 0.10303(7) 0.19250(12) 0.0229(4) Uani 1 1 d . . . . .
H65 H 1.0232 0.0898 0.2273 0.028 Uiso 1 1 calc R U . . .
C66 C 1.0443(2) 0.09442(6) 0.12267(12) 0.0240(5) Uani 1 1 d . . . . .
C67 C 1.1091(2) 0.11269(7) 0.06999(12) 0.0274(5) Uani 1 1 d . . . . .
H67 H 1.0946 0.1065 0.0224 0.033 Uiso 1 1 calc R U . . .
C68 C 1.1954(2) 0.14018(7) 0.08904(12) 0.0259(5) Uani 1 1 d . . . . .
C69 C 1.2175(2) 0.14903(6) 0.15905(12) 0.0228(4) Uani 1 1 d . . . . .
H69 H 1.2760 0.1684 0.1703 0.027 Uiso 1 1 calc R U . . .
C70 C 0.9412(3) 0.06733(8) 0.10363(14) 0.0339(6) Uani 1 1 d . . . . .
C71 C 1.2628(3) 0.16136(9) 0.03346(15) 0.0413(7) Uani 1 1 d . . . . .
C72 C 1.3298(2) 0.15551(6) 0.30941(11) 0.0205(4) Uani 1 1 d . . . . .
C73 C 1.4341(2) 0.13987(6) 0.27455(12) 0.0234(4) Uani 1 1 d . . . . .
H73 H 1.4177 0.1213 0.2404 0.028 Uiso 1 1 calc R U . . .
C74 C 1.5614(2) 0.15048(7) 0.28800(13) 0.0271(5) Uani 1 1 d . . . . .
C75 C 1.5897(2) 0.17721(7) 0.33760(14) 0.0318(5) Uani 1 1 d . . . . .
H75 H 1.6760 0.1845 0.3471 0.038 Uiso 1 1 calc R U . . .
C76 C 1.4884(2) 0.19313(7) 0.37318(13) 0.0287(5) Uani 1 1 d . . . . .
C77 C 1.3618(2) 0.18266(6) 0.35910(12) 0.0239(4) Uani 1 1 d . . . . .
H77 H 1.2947 0.1943 0.3840 0.029 Uiso 1 1 calc R U . . .
C78 C 1.6660(3) 0.13273(9) 0.24686(17) 0.0394(6) Uani 1 1 d . . . . .
C79 C 1.5177(3) 0.22233(9) 0.42675(18) 0.0426(7) Uani 1 1 d . . . . .
N1 N 0.50416(18) 0.05793(5) 0.77701(10) 0.0203(4) Uani 1 1 d . . . . .
B3 B 1.1821(2) 0.14117(7) 0.29576(13) 0.0190(4) Uani 1 1 d . . . . .
P1 P 0.68381(6) 0.12310(2) 0.69843(3) 0.02123(11) Uani 1 1 d . . . . .
P2 P 0.76606(5) 0.14573(2) 0.84200(3) 0.01936(11) Uani 1 1 d . . . . .
Pt1 Pt 0.62908(2) 0.10065(2) 0.80791(2) 0.02005(2) Uani 1 1 d . . . . .
S1 S 0.28220(6) 0.01219(2) 0.96988(3) 0.02773(12) Uani 1 1 d . . . . .
F1 F 0.7939(3) 0.08279(12) 0.4201(3) 0.076(2) Uani 0.688(9) 1 d D U P A 1
F2 F 0.8617(4) 0.04239(14) 0.48930(18) 0.0559(12) Uani 0.688(9) 1 d D U P A 1
F3 F 0.8256(4) 0.02775(18) 0.3850(3) 0.079(2) Uani 0.688(9) 1 d D U P A 1
F1A F 0.7851(6) 0.0645(3) 0.3747(5) 0.055(3) Uani 0.312(9) 1 d D U P A 2
F3A F 0.8506(8) 0.01609(18) 0.4212(7) 0.063(3) Uani 0.312(9) 1 d D U P A 2
F2A F 0.8364(9) 0.0638(4) 0.4800(5) 0.074(4) Uani 0.312(9) 1 d D U P A 2
F4 F 1.3454(2) 0.02632(6) 0.50877(10) 0.0595(6) Uani 1 1 d . . . . .
F5 F 1.33129(19) -0.00783(5) 0.41797(12) 0.0570(5) Uani 1 1 d . . . . .
F6 F 1.45665(16) 0.03912(5) 0.41890(11) 0.0487(5) Uani 1 1 d . . . . .
F7 F 0.9301(2) 0.25122(6) 0.17900(11) 0.0665(6) Uani 1 1 d . . . . .
F8 F 0.9174(3) 0.28999(6) 0.26134(14) 0.0879(9) Uani 1 1 d . . . . .
F9 F 0.7625(2) 0.25317(9) 0.23988(16) 0.1010(11) Uani 1 1 d . . . . .
F10 F 0.86429(19) 0.23668(5) 0.50503(10) 0.0519(5) Uani 1 1 d . . . . .
F11 F 0.8440(2) 0.17754(6) 0.49826(10) 0.0595(6) Uani 1 1 d . . . . .
F12 F 1.0246(2) 0.20140(7) 0.52967(9) 0.0599(6) Uani 1 1 d . . . . .
F13 F 0.82708(18) 0.08376(7) 0.09746(14) 0.0690(7) Uani 1 1 d . . . . .
F14 F 0.92681(19) 0.04034(5) 0.15086(10) 0.0520(5) Uani 1 1 d . . . . .
F15 F 0.9618(2) 0.05010(6) 0.04310(10) 0.0560(5) Uani 1 1 d . . . . .
F16 F 1.3271(7) 0.14130(17) -0.0097(4) 0.075(2) Uani 0.572(13) 1 d D U P B 1
F17 F 1.1796(5) 0.1804(3) -0.0077(4) 0.094(3) Uani 0.572(13) 1 d D U P B 1
F18 F 1.3412(9) 0.1874(2) 0.0571(2) 0.080(3) Uani 0.572(13) 1 d D U P B 1
F17A F 1.2232(12) 0.19382(17) 0.0262(6) 0.082(3) Uani 0.428(13) 1 d D U P B 2
F18A F 1.3905(6) 0.1643(4) 0.0508(4) 0.086(3) Uani 0.428(13) 1 d D U P B 2
F16A F 1.2627(14) 0.1448(3) -0.0254(4) 0.092(4) Uani 0.428(13) 1 d D U P B 2
F19 F 1.6624(2) 0.09594(6) 0.24989(17) 0.0847(9) Uani 1 1 d . . . . .
F20 F 1.6545(2) 0.13956(9) 0.17961(12) 0.0921(9) Uani 1 1 d . . . . .
F21 F 1.78214(17) 0.14217(7) 0.26752(15) 0.0803(8) Uani 1 1 d . . . . .
F22 F 1.4215(17) 0.2295(10) 0.4653(16) 0.081(5) Uani 0.43(5) 1 d D . P C 1
F23 F 1.615(2) 0.2114(5) 0.4673(12) 0.077(4) Uani 0.43(5) 1 d D . P C 1
F24 F 1.556(3) 0.2533(4) 0.3964(10) 0.082(5) Uani 0.43(5) 1 d D . P C 1
F22A F 1.4114(10) 0.2393(5) 0.4511(9) 0.055(2) Uani 0.57(5) 1 d D . P C 2
F23A F 1.578(2) 0.2099(3) 0.4835(9) 0.070(3) Uani 0.57(5) 1 d D . P C 2
F24A F 1.5898(18) 0.2498(4) 0.4025(8) 0.075(4) Uani 0.57(5) 1 d D . P C 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
C1 C2 1.396(3) . ?
C1 C6 1.412(3) . ?
C1 Pt1 2.064(2) . ?
C2 C3 1.383(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.405(3) . ?
C4 C7 1.452(3) . ?
C5 C6 1.414(3) . ?
C5 S1 1.757(2) . ?
C6 C13 1.465(3) . ?
C7 C12 1.399(3) . ?
C7 C8 1.399(4) . ?
C8 C9 1.395(3) . ?
C8 S1 1.744(3) . ?
C9 C10 1.380(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 N1 1.363(3) . ?
C13 C14 1.396(3) . ?
C14 C15 1.379(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(4) . ?
C16 H16 0.9500 . ?
C17 N1 1.344(3) . ?
C17 H17 0.9500 . ?
C18 C23 1.378(4) . ?
C18 C19 1.384(4) . ?
C18 P1 1.814(2) . ?
C19 C20 1.384(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.389(3) . ?
C24 C25 1.391(4) . ?
C24 P1 1.816(2) . ?
C25 C26 1.382(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.365(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.396(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.395(3) . ?
C30 C35 1.399(3) . ?
C30 P1 1.816(2) . ?
C31 C32 1.387(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.387(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(3) . ?
C34 H34 0.9500 . ?
C35 P2 1.819(2) . ?
C36 C37 1.390(4) . ?
C36 C41 1.394(3) . ?
C36 P2 1.809(2) . ?
C37 C38 1.393(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.376(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C47 1.376(4) . ?
C42 C43 1.387(4) . ?
C42 P2 1.815(2) . ?
C43 C44 1.384(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.362(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.377(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.382(5) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C53 1.400(3) . ?
C48 C49 1.406(3) . ?
C48 B3 1.646(3) . ?
C49 C50 1.388(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.385(3) . ?
C50 C54 1.497(3) . ?
C51 C52 1.389(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.392(3) . ?
C52 C55 1.497(3) . ?
C53 H53 0.9500 . ?
C54 F2A 1.218(7) . ?
C54 F3 1.279(4) . ?
C54 F1 1.330(4) . ?
C54 F2 1.343(4) . ?
C54 F1A 1.345(6) . ?
C54 F3A 1.378(7) . ?
C55 F4 1.332(3) . ?
C55 F6 1.337(3) . ?
C55 F5 1.343(3) . ?
C56 C61 1.397(3) . ?
C56 C57 1.404(3) . ?
C56 B3 1.647(3) . ?
C57 C58 1.392(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.387(4) . ?
C58 C62 1.498(4) . ?
C59 C60 1.385(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.391(3) . ?
C60 C63 1.494(4) . ?
C61 H61 0.9500 . ?
C62 F9 1.317(4) . ?
C62 F7 1.321(4) . ?
C62 F8 1.338(4) . ?
C63 F12 1.338(4) . ?
C63 F10 1.338(3) . ?
C63 F11 1.343(4) . ?
C64 C65 1.399(3) . ?
C64 C69 1.405(3) . ?
C64 B3 1.642(3) . ?
C65 C66 1.394(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.389(3) . ?
C66 C70 1.492(3) . ?
C67 C68 1.383(4) . ?
C67 H67 0.9500 . ?
C68 C69 1.395(3) . ?
C68 C71 1.495(4) . ?
C69 H69 0.9500 . ?
C70 F13 1.330(3) . ?
C70 F15 1.337(3) . ?
C70 F14 1.340(3) . ?
C71 F17A 1.249(7) . ?
C71 F16A 1.276(7) . ?
C71 F16 1.293(6) . ?
C71 F18 1.319(5) . ?
C71 F17 1.350(5) . ?
C71 F18A 1.368(7) . ?
C72 C73 1.402(3) . ?
C72 C77 1.403(3) . ?
C72 B3 1.638(3) . ?
C73 C74 1.398(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.383(4) . ?
C74 C78 1.497(4) . ?
C75 C76 1.388(4) . ?
C75 H75 0.9500 . ?
C76 C77 1.392(3) . ?
C76 C79 1.500(4) . ?
C77 H77 0.9500 . ?
C78 F21 1.311(3) . ?
C78 F20 1.316(4) . ?
C78 F19 1.330(4) . ?
C79 F22 1.279(17) . ?
C79 F23A 1.324(10) . ?
C79 F24 1.326(16) . ?
C79 F23 1.330(14) . ?
C79 F24A 1.331(12) . ?
C79 F22A 1.353(11) . ?
N1 Pt1 2.0960(18) . ?
P1 Pt1 2.3287(6) . ?
P2 Pt1 2.2530(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
C2 C1 C6 118.5(2) . . ?
C2 C1 Pt1 127.99(17) . . ?
C6 C1 Pt1 113.42(16) . . ?
C3 C2 C1 122.0(2) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 120.2(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 C7 127.8(2) . . ?
C5 C4 C7 113.0(2) . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 S1 110.83(17) . . ?
C6 C5 S1 128.55(17) . . ?
C1 C6 C5 119.4(2) . . ?
C1 C6 C13 116.4(2) . . ?
C5 C6 C13 124.2(2) . . ?
C12 C7 C8 118.8(2) . . ?
C12 C7 C4 129.4(2) . . ?
C8 C7 C4 111.8(2) . . ?
C9 C8 C7 122.2(2) . . ?
C9 C8 S1 125.6(2) . . ?
C7 C8 S1 112.20(18) . . ?
C10 C9 C8 117.6(3) . . ?
C10 C9 H9 121.2 . . ?
C8 C9 H9 121.2 . . ?
C9 C10 C11 121.4(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C12 121.0(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 119.0(3) . . ?
C11 C12 H12 120.5 . . ?
C7 C12 H12 120.5 . . ?
N1 C13 C14 119.1(2) . . ?
N1 C13 C6 114.45(19) . . ?
C14 C13 C6 126.4(2) . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 119.5(2) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 118.3(2) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
N1 C17 C16 122.7(2) . . ?
N1 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C23 C18 C19 118.7(3) . . ?
C23 C18 P1 118.5(2) . . ?
C19 C18 P1 122.8(2) . . ?
C18 C19 C20 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 119.3(3) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 120.7(3) . . ?
C18 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C29 C24 C25 119.7(2) . . ?
C29 C24 P1 123.3(2) . . ?
C25 C24 P1 116.92(19) . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.6(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C24 C29 C28 119.3(3) . . ?
C24 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C31 C30 C35 120.0(2) . . ?
C31 C30 P1 124.25(18) . . ?
C35 C30 P1 115.73(17) . . ?
C32 C31 C30 119.8(2) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.0(2) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 120.8(2) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C35 119.4(2) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C30 119.9(2) . . ?
C34 C35 P2 124.06(18) . . ?
C30 C35 P2 115.92(17) . . ?
C37 C36 C41 119.7(2) . . ?
C37 C36 P2 118.74(19) . . ?
C41 C36 P2 121.55(19) . . ?
C36 C37 C38 119.4(3) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C39 C38 C37 120.7(3) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C38 119.9(3) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.4(3) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C36 119.9(3) . . ?
C40 C41 H41 120.0 . . ?
C36 C41 H41 120.0 . . ?
C47 C42 C43 119.1(3) . . ?
C47 C42 P2 119.0(2) . . ?
C43 C42 P2 121.8(2) . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 120.2(4) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 119.9(3) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C47 120.4(3) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C42 C47 C46 120.1(3) . . ?
C42 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C53 C48 C49 115.4(2) . . ?
C53 C48 B3 123.5(2) . . ?
C49 C48 B3 121.04(19) . . ?
C50 C49 C48 122.5(2) . . ?
C50 C49 H49 118.8 . . ?
C48 C49 H49 118.8 . . ?
C51 C50 C49 120.7(2) . . ?
C51 C50 C54 119.5(2) . . ?
C49 C50 C54 119.8(2) . . ?
C50 C51 C52 118.3(2) . . ?
C50 C51 H51 120.8 . . ?
C52 C51 H51 120.8 . . ?
C51 C52 C53 120.5(2) . . ?
C51 C52 C55 118.5(2) . . ?
C53 C52 C55 121.0(2) . . ?
C52 C53 C48 122.5(2) . . ?
C52 C53 H53 118.7 . . ?
C48 C53 H53 118.7 . . ?
F3 C54 F1 109.1(4) . . ?
F3 C54 F2 106.1(3) . . ?
F1 C54 F2 102.6(3) . . ?
F2A C54 F1A 108.5(6) . . ?
F2A C54 F3A 105.2(6) . . ?
F1A C54 F3A 99.1(5) . . ?
F2A C54 C50 116.3(5) . . ?
F3 C54 C50 112.9(3) . . ?
F1 C54 C50 112.9(2) . . ?
F2 C54 C50 112.5(3) . . ?
F1A C54 C50 113.8(3) . . ?
F3A C54 C50 112.2(4) . . ?
F4 C55 F6 106.7(2) . . ?
F4 C55 F5 106.0(2) . . ?
F6 C55 F5 105.9(2) . . ?
F4 C55 C52 112.3(2) . . ?
F6 C55 C52 113.3(2) . . ?
F5 C55 C52 112.1(2) . . ?
C61 C56 C57 115.3(2) . . ?
C61 C56 B3 120.89(19) . . ?
C57 C56 B3 123.8(2) . . ?
C58 C57 C56 122.1(2) . . ?
C58 C57 H57 118.9 . . ?
C56 C57 H57 118.9 . . ?
C59 C58 C57 121.1(2) . . ?
C59 C58 C62 117.9(2) . . ?
C57 C58 C62 121.0(2) . . ?
C60 C59 C58 118.1(2) . . ?
C60 C59 H59 121.0 . . ?
C58 C59 H59 121.0 . . ?
C59 C60 C61 120.4(2) . . ?
C59 C60 C63 121.4(2) . . ?
C61 C60 C63 118.0(2) . . ?
C60 C61 C56 123.1(2) . . ?
C60 C61 H61 118.5 . . ?
C56 C61 H61 118.5 . . ?
F9 C62 F7 106.5(3) . . ?
F9 C62 F8 106.2(3) . . ?
F7 C62 F8 105.4(3) . . ?
F9 C62 C58 112.5(3) . . ?
F7 C62 C58 114.2(2) . . ?
F8 C62 C58 111.4(3) . . ?
F12 C63 F10 106.5(2) . . ?
F12 C63 F11 106.2(3) . . ?
F10 C63 F11 106.5(2) . . ?
F12 C63 C60 112.6(2) . . ?
F10 C63 C60 113.4(3) . . ?
F11 C63 C60 111.1(2) . . ?
C65 C64 C69 115.2(2) . . ?
C65 C64 B3 122.77(19) . . ?
C69 C64 B3 122.01(19) . . ?
C66 C65 C64 122.8(2) . . ?
C66 C65 H65 118.6 . . ?
C64 C65 H65 118.6 . . ?
C67 C66 C65 120.7(2) . . ?
C67 C66 C70 119.2(2) . . ?
C65 C66 C70 120.0(2) . . ?
C68 C67 C66 117.9(2) . . ?
C68 C67 H67 121.0 . . ?
C66 C67 H67 121.0 . . ?
C67 C68 C69 121.0(2) . . ?
C67 C68 C71 119.2(2) . . ?
C69 C68 C71 119.8(2) . . ?
C68 C69 C64 122.4(2) . . ?
C68 C69 H69 118.8 . . ?
C64 C69 H69 118.8 . . ?
F13 C70 F15 106.5(2) . . ?
F13 C70 F14 106.0(2) . . ?
F15 C70 F14 105.6(2) . . ?
F13 C70 C66 111.5(2) . . ?
F15 C70 C66 113.2(2) . . ?
F14 C70 C66 113.5(2) . . ?
F17A C71 F16A 110.1(6) . . ?
F16 C71 F18 107.2(4) . . ?
F16 C71 F17 104.1(4) . . ?
F18 C71 F17 103.1(5) . . ?
F17A C71 F18A 105.7(5) . . ?
F16A C71 F18A 103.8(5) . . ?
F17A C71 C68 113.7(4) . . ?
F16A C71 C68 113.4(5) . . ?
F16 C71 C68 115.0(4) . . ?
F18 C71 C68 114.4(3) . . ?
F17 C71 C68 111.9(3) . . ?
F18A C71 C68 109.3(4) . . ?
C73 C72 C77 115.3(2) . . ?
C73 C72 B3 121.8(2) . . ?
C77 C72 B3 122.8(2) . . ?
C74 C73 C72 122.6(2) . . ?
C74 C73 H73 118.7 . . ?
C72 C73 H73 118.7 . . ?
C75 C74 C73 120.6(2) . . ?
C75 C74 C78 120.8(2) . . ?
C73 C74 C78 118.6(2) . . ?
C74 C75 C76 118.1(2) . . ?
C74 C75 H75 120.9 . . ?
C76 C75 H75 120.9 . . ?
C75 C76 C77 121.0(2) . . ?
C75 C76 C79 118.7(2) . . ?
C77 C76 C79 120.3(2) . . ?
C76 C77 C72 122.3(2) . . ?
C76 C77 H77 118.8 . . ?
C72 C77 H77 118.8 . . ?
F21 C78 F20 108.5(3) . . ?
F21 C78 F19 105.8(3) . . ?
F20 C78 F19 103.2(3) . . ?
F21 C78 C74 113.8(3) . . ?
F20 C78 C74 112.3(2) . . ?
F19 C78 C74 112.5(2) . . ?
F22 C79 F24 109.2(12) . . ?
F22 C79 F23 108.7(11) . . ?
F24 C79 F23 105.8(10) . . ?
F23A C79 F24A 106.2(7) . . ?
F23A C79 F22A 104.3(9) . . ?
F24A C79 F22A 104.5(8) . . ?
F22 C79 C76 112.7(11) . . ?
F23A C79 C76 114.4(6) . . ?
F24 C79 C76 110.6(9) . . ?
F23 C79 C76 109.7(9) . . ?
F24A C79 C76 113.2(6) . . ?
F22A C79 C76 113.4(8) . . ?
C17 N1 C13 119.8(2) . . ?
C17 N1 Pt1 124.66(16) . . ?
C13 N1 Pt1 115.57(14) . . ?
C72 B3 C64 111.56(18) . . ?
C72 B3 C48 108.48(18) . . ?
C64 B3 C48 109.49(17) . . ?
C72 B3 C56 109.11(18) . . ?
C64 B3 C56 109.66(18) . . ?
C48 B3 C56 108.47(17) . . ?
C18 P1 C24 107.76(11) . . ?
C18 P1 C30 105.99(11) . . ?
C24 P1 C30 102.15(11) . . ?
C18 P1 Pt1 112.49(8) . . ?
C24 P1 Pt1 120.18(8) . . ?
C30 P1 Pt1 106.91(8) . . ?
C36 P2 C42 105.48(11) . . ?
C36 P2 C35 104.21(11) . . ?
C42 P2 C35 103.53(11) . . ?
C36 P2 Pt1 123.02(8) . . ?
C42 P2 Pt1 110.72(8) . . ?
C35 P2 Pt1 108.10(8) . . ?
C1 Pt1 N1 79.46(8) . . ?
C1 Pt1 P2 100.11(6) . . ?
N1 Pt1 P2 178.87(6) . . ?
C1 Pt1 P1 177.51(6) . . ?
N1 Pt1 P1 99.21(5) . . ?
P2 Pt1 P1 81.26(2) . . ?
C8 S1 C5 92.15(12) . . ?

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
C6 C1 C2 C3 -3.4(4) . . . . ?
Pt1 C1 C2 C3 172.58(19) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C2 C3 C4 C5 2.8(4) . . . . ?
C2 C3 C4 C7 -177.6(2) . . . . ?
C3 C4 C5 C6 -1.2(3) . . . . ?
C7 C4 C5 C6 179.2(2) . . . . ?
C3 C4 C5 S1 -179.67(19) . . . . ?
C7 C4 C5 S1 0.7(3) . . . . ?
C2 C1 C6 C5 4.9(3) . . . . ?
Pt1 C1 C6 C5 -171.67(16) . . . . ?
C2 C1 C6 C13 -174.2(2) . . . . ?
Pt1 C1 C6 C13 9.3(2) . . . . ?
C4 C5 C6 C1 -2.7(3) . . . . ?
S1 C5 C6 C1 175.51(17) . . . . ?
C4 C5 C6 C13 176.3(2) . . . . ?
S1 C5 C6 C13 -5.5(3) . . . . ?
C3 C4 C7 C12 -0.3(4) . . . . ?
C5 C4 C7 C12 179.3(2) . . . . ?
C3 C4 C7 C8 179.3(2) . . . . ?
C5 C4 C7 C8 -1.1(3) . . . . ?
C12 C7 C8 C9 0.7(4) . . . . ?
C4 C7 C8 C9 -179.0(2) . . . . ?
C12 C7 C8 S1 -179.34(19) . . . . ?
C4 C7 C8 S1 1.0(3) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
S1 C8 C9 C10 179.9(2) . . . . ?
C8 C9 C10 C11 -0.7(4) . . . . ?
C9 C10 C11 C12 0.9(5) . . . . ?
C10 C11 C12 C7 -0.3(4) . . . . ?
C8 C7 C12 C11 -0.5(4) . . . . ?
C4 C7 C12 C11 179.1(3) . . . . ?
C1 C6 C13 N1 -5.3(3) . . . . ?
C5 C6 C13 N1 175.7(2) . . . . ?
C1 C6 C13 C14 173.0(2) . . . . ?
C5 C6 C13 C14 -6.1(4) . . . . ?
N1 C13 C14 C15 -0.5(4) . . . . ?
C6 C13 C14 C15 -178.7(2) . . . . ?
C13 C14 C15 C16 1.4(4) . . . . ?
C14 C15 C16 C17 -1.0(4) . . . . ?
C15 C16 C17 N1 -0.4(4) . . . . ?
C23 C18 C19 C20 -0.8(5) . . . . ?
P1 C18 C19 C20 177.4(3) . . . . ?
C18 C19 C20 C21 -2.0(6) . . . . ?
C19 C20 C21 C22 3.4(6) . . . . ?
C20 C21 C22 C23 -2.0(6) . . . . ?
C19 C18 C23 C22 2.2(5) . . . . ?
P1 C18 C23 C22 -176.1(3) . . . . ?
C21 C22 C23 C18 -0.8(6) . . . . ?
C29 C24 C25 C26 -1.2(5) . . . . ?
P1 C24 C25 C26 175.5(3) . . . . ?
C24 C25 C26 C27 1.4(5) . . . . ?
C25 C26 C27 C28 -0.9(6) . . . . ?
C26 C27 C28 C29 0.2(6) . . . . ?
C25 C24 C29 C28 0.6(4) . . . . ?
P1 C24 C29 C28 -176.0(2) . . . . ?
C27 C28 C29 C24 -0.1(5) . . . . ?
C35 C30 C31 C32 1.3(4) . . . . ?
P1 C30 C31 C32 -179.4(2) . . . . ?
C30 C31 C32 C33 -0.9(4) . . . . ?
C31 C32 C33 C34 -0.2(4) . . . . ?
C32 C33 C34 C35 1.0(4) . . . . ?
C33 C34 C35 C30 -0.7(4) . . . . ?
C33 C34 C35 P2 176.0(2) . . . . ?
C31 C30 C35 C34 -0.5(3) . . . . ?
P1 C30 C35 C34 -179.89(18) . . . . ?
C31 C30 C35 P2 -177.36(18) . . . . ?
P1 C30 C35 P2 3.2(2) . . . . ?
C41 C36 C37 C38 0.1(4) . . . . ?
P2 C36 C37 C38 179.1(2) . . . . ?
C36 C37 C38 C39 -1.0(5) . . . . ?
C37 C38 C39 C40 1.1(5) . . . . ?
C38 C39 C40 C41 -0.3(5) . . . . ?
C39 C40 C41 C36 -0.7(5) . . . . ?
C37 C36 C41 C40 0.8(4) . . . . ?
P2 C36 C41 C40 -178.2(2) . . . . ?
C47 C42 C43 C44 0.3(5) . . . . ?
P2 C42 C43 C44 179.3(3) . . . . ?
C42 C43 C44 C45 -0.2(7) . . . . ?
C43 C44 C45 C46 -0.3(7) . . . . ?
C44 C45 C46 C47 0.8(8) . . . . ?
C43 C42 C47 C46 0.1(5) . . . . ?
P2 C42 C47 C46 -178.8(3) . . . . ?
C45 C46 C47 C42 -0.7(7) . . . . ?
C53 C48 C49 C50 0.7(3) . . . . ?
B3 C48 C49 C50 -179.9(2) . . . . ?
C48 C49 C50 C51 -0.4(4) . . . . ?
C48 C49 C50 C54 179.5(2) . . . . ?
C49 C50 C51 C52 -0.3(4) . . . . ?
C54 C50 C51 C52 179.8(2) . . . . ?
C50 C51 C52 C53 0.4(4) . . . . ?
C50 C51 C52 C55 179.7(2) . . . . ?
C51 C52 C53 C48 0.0(4) . . . . ?
C55 C52 C53 C48 -179.2(2) . . . . ?
C49 C48 C53 C52 -0.5(3) . . . . ?
B3 C48 C53 C52 -179.9(2) . . . . ?
C51 C50 C54 F2A 81.2(9) . . . . ?
C49 C50 C54 F2A -98.7(9) . . . . ?
C51 C50 C54 F3 -80.2(5) . . . . ?
C49 C50 C54 F3 99.8(5) . . . . ?
C51 C50 C54 F1 155.5(4) . . . . ?
C49 C50 C54 F1 -24.5(5) . . . . ?
C51 C50 C54 F2 39.9(4) . . . . ?
C49 C50 C54 F2 -140.0(3) . . . . ?
C51 C50 C54 F1A -151.5(6) . . . . ?
C49 C50 C54 F1A 28.5(7) . . . . ?
C51 C50 C54 F3A -40.1(7) . . . . ?
C49 C50 C54 F3A 140.0(6) . . . . ?
C51 C52 C55 F4 -59.1(3) . . . . ?
C53 C52 C55 F4 120.1(3) . . . . ?
C51 C52 C55 F6 179.9(2) . . . . ?
C53 C52 C55 F6 -0.9(4) . . . . ?
C51 C52 C55 F5 60.1(3) . . . . ?
C53 C52 C55 F5 -120.7(3) . . . . ?
C61 C56 C57 C58 0.4(3) . . . . ?
B3 C56 C57 C58 -178.0(2) . . . . ?
C56 C57 C58 C59 -0.9(4) . . . . ?
C56 C57 C58 C62 -179.9(2) . . . . ?
C57 C58 C59 C60 0.4(4) . . . . ?
C62 C58 C59 C60 179.5(2) . . . . ?
C58 C59 C60 C61 0.5(4) . . . . ?
C58 C59 C60 C63 -174.6(2) . . . . ?
C59 C60 C61 C56 -1.1(4) . . . . ?
C63 C60 C61 C56 174.2(2) . . . . ?
C57 C56 C61 C60 0.6(3) . . . . ?
B3 C56 C61 C60 179.0(2) . . . . ?
C59 C58 C62 F9 -61.8(4) . . . . ?
C57 C58 C62 F9 117.2(3) . . . . ?
C59 C58 C62 F7 176.6(3) . . . . ?
C57 C58 C62 F7 -4.4(4) . . . . ?
C59 C58 C62 F8 57.3(4) . . . . ?
C57 C58 C62 F8 -123.6(3) . . . . ?
C59 C60 C63 F12 -137.0(3) . . . . ?
C61 C60 C63 F12 47.7(3) . . . . ?
C59 C60 C63 F10 -16.0(4) . . . . ?
C61 C60 C63 F10 168.8(2) . . . . ?
C59 C60 C63 F11 103.9(3) . . . . ?
C61 C60 C63 F11 -71.3(3) . . . . ?
C69 C64 C65 C66 1.1(3) . . . . ?
B3 C64 C65 C66 178.4(2) . . . . ?
C64 C65 C66 C67 0.7(4) . . . . ?
C64 C65 C66 C70 -174.8(2) . . . . ?
C65 C66 C67 C68 -1.6(4) . . . . ?
C70 C66 C67 C68 173.9(2) . . . . ?
C66 C67 C68 C69 0.6(4) . . . . ?
C66 C67 C68 C71 -177.6(2) . . . . ?
C67 C68 C69 C64 1.3(4) . . . . ?
C71 C68 C69 C64 179.6(2) . . . . ?
C65 C64 C69 C68 -2.1(3) . . . . ?
B3 C64 C69 C68 -179.5(2) . . . . ?
C67 C66 C70 F13 -89.1(3) . . . . ?
C65 C66 C70 F13 86.5(3) . . . . ?
C67 C66 C70 F15 31.0(4) . . . . ?
C65 C66 C70 F15 -153.5(2) . . . . ?
C67 C66 C70 F14 151.3(2) . . . . ?
C65 C66 C70 F14 -33.1(3) . . . . ?
C67 C68 C71 F17A 107.2(8) . . . . ?
C69 C68 C71 F17A -71.1(8) . . . . ?
C67 C68 C71 F16A -19.6(8) . . . . ?
C69 C68 C71 F16A 162.1(8) . . . . ?
C67 C68 C71 F16 -56.4(6) . . . . ?
C69 C68 C71 F16 125.3(5) . . . . ?
C67 C68 C71 F18 178.8(6) . . . . ?
C69 C68 C71 F18 0.5(7) . . . . ?
C67 C68 C71 F17 62.0(7) . . . . ?
C69 C68 C71 F17 -116.2(6) . . . . ?
C67 C68 C71 F18A -135.0(7) . . . . ?
C69 C68 C71 F18A 46.8(8) . . . . ?
C77 C72 C73 C74 -0.1(3) . . . . ?
B3 C72 C73 C74 -176.8(2) . . . . ?
C72 C73 C74 C75 0.4(4) . . . . ?
C72 C73 C74 C78 -178.7(2) . . . . ?
C73 C74 C75 C76 -0.2(4) . . . . ?
C78 C74 C75 C76 178.9(3) . . . . ?
C74 C75 C76 C77 -0.4(4) . . . . ?
C74 C75 C76 C79 -179.6(3) . . . . ?
C75 C76 C77 C72 0.7(4) . . . . ?
C79 C76 C77 C72 179.9(2) . . . . ?
C73 C72 C77 C76 -0.5(3) . . . . ?
B3 C72 C77 C76 176.2(2) . . . . ?
C75 C74 C78 F21 6.5(4) . . . . ?
C73 C74 C78 F21 -174.4(3) . . . . ?
C75 C74 C78 F20 -117.2(3) . . . . ?
C73 C74 C78 F20 61.9(4) . . . . ?
C75 C74 C78 F19 126.9(3) . . . . ?
C73 C74 C78 F19 -54.0(4) . . . . ?
C75 C76 C79 F22 -167(2) . . . . ?
C77 C76 C79 F22 14(2) . . . . ?
C75 C76 C79 F23A -69.1(13) . . . . ?
C77 C76 C79 F23A 111.7(13) . . . . ?
C75 C76 C79 F24 70.5(14) . . . . ?
C77 C76 C79 F24 -108.7(14) . . . . ?
C75 C76 C79 F23 -45.8(14) . . . . ?
C77 C76 C79 F23 135.0(14) . . . . ?
C75 C76 C79 F24A 52.7(11) . . . . ?
C77 C76 C79 F24A -126.5(11) . . . . ?
C75 C76 C79 F22A 171.6(8) . . . . ?
C77 C76 C79 F22A -7.7(8) . . . . ?
C16 C17 N1 C13 1.3(4) . . . . ?
C16 C17 N1 Pt1 180.0(2) . . . . ?
C14 C13 N1 C17 -0.9(3) . . . . ?
C6 C13 N1 C17 177.6(2) . . . . ?
C14 C13 N1 Pt1 -179.66(18) . . . . ?
C6 C13 N1 Pt1 -1.3(2) . . . . ?
C73 C72 B3 C64 -36.9(3) . . . . ?
C77 C72 B3 C64 146.6(2) . . . . ?
C73 C72 B3 C48 83.7(2) . . . . ?
C77 C72 B3 C48 -92.7(2) . . . . ?
C73 C72 B3 C56 -158.3(2) . . . . ?
C77 C72 B3 C56 25.3(3) . . . . ?
C65 C64 B3 C72 149.9(2) . . . . ?
C69 C64 B3 C72 -32.9(3) . . . . ?
C65 C64 B3 C48 29.8(3) . . . . ?
C69 C64 B3 C48 -153.0(2) . . . . ?
C65 C64 B3 C56 -89.1(2) . . . . ?
C69 C64 B3 C56 88.1(2) . . . . ?
C53 C48 B3 C72 -23.1(3) . . . . ?
C49 C48 B3 C72 157.6(2) . . . . ?
C53 C48 B3 C64 98.9(2) . . . . ?
C49 C48 B3 C64 -80.4(2) . . . . ?
C53 C48 B3 C56 -141.5(2) . . . . ?
C49 C48 B3 C56 39.2(3) . . . . ?
C61 C56 B3 C72 -82.6(2) . . . . ?
C57 C56 B3 C72 95.6(2) . . . . ?
C61 C56 B3 C64 154.9(2) . . . . ?
C57 C56 B3 C64 -26.9(3) . . . . ?
C61 C56 B3 C48 35.4(3) . . . . ?
C57 C56 B3 C48 -146.4(2) . . . . ?
C23 C18 P1 C24 -104.3(2) . . . . ?
C19 C18 P1 C24 77.5(3) . . . . ?
C23 C18 P1 C30 147.0(2) . . . . ?
C19 C18 P1 C30 -31.3(3) . . . . ?
C23 C18 P1 Pt1 30.5(2) . . . . ?
C19 C18 P1 Pt1 -147.8(2) . . . . ?
C29 C24 P1 C18 -5.2(3) . . . . ?
C25 C24 P1 C18 178.1(2) . . . . ?
C29 C24 P1 C30 106.2(2) . . . . ?
C25 C24 P1 C30 -70.5(2) . . . . ?
C29 C24 P1 Pt1 -135.9(2) . . . . ?
C25 C24 P1 Pt1 47.5(2) . . . . ?
C31 C30 P1 C18 81.6(2) . . . . ?
C35 C30 P1 C18 -98.96(19) . . . . ?
C31 C30 P1 C24 -31.1(2) . . . . ?
C35 C30 P1 C24 148.31(18) . . . . ?
C31 C30 P1 Pt1 -158.17(19) . . . . ?
C35 C30 P1 Pt1 21.24(19) . . . . ?
C37 C36 P2 C42 176.0(2) . . . . ?
C41 C36 P2 C42 -5.0(2) . . . . ?
C37 C36 P2 C35 67.3(2) . . . . ?
C41 C36 P2 C35 -113.7(2) . . . . ?
C37 C36 P2 Pt1 -55.8(2) . . . . ?
C41 C36 P2 Pt1 123.18(19) . . . . ?
C47 C42 P2 C36 94.7(3) . . . . ?
C43 C42 P2 C36 -84.2(3) . . . . ?
C47 C42 P2 C35 -156.1(2) . . . . ?
C43 C42 P2 C35 24.9(3) . . . . ?
C47 C42 P2 Pt1 -40.5(3) . . . . ?
C43 C42 P2 Pt1 140.6(2) . . . . ?
C34 C35 P2 C36 23.6(2) . . . . ?
C30 C35 P2 C36 -159.67(18) . . . . ?
C34 C35 P2 C42 -86.6(2) . . . . ?
C30 C35 P2 C42 90.20(19) . . . . ?
C34 C35 P2 Pt1 155.96(19) . . . . ?
C30 C35 P2 Pt1 -27.28(19) . . . . ?
C9 C8 S1 C5 179.4(2) . . . . ?
C7 C8 S1 C5 -0.52(19) . . . . ?
C4 C5 S1 C8 -0.10(18) . . . . ?
C6 C5 S1 C8 -178.4(2) . . . . ?

_refine_diff_density_max         0.957
_refine_diff_density_min         -1.414
_refine_diff_density_rms         0.076


_exptl_crystal_preparation       ', Luminescent'
