# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_kmf3118_sg14
_database_code_depnum_ccdc_archive 'CCDC 2453724'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Bacon'
;Boston University
United States of America
;
#Added by publCIF

_audit_update_record             
;
2025-05-23 deposited with the CCDC.	2025-10-10 downloaded from the CCDC.
;


_diffrn_radiation_monochromator  'Helios Cu'
_audit_contact_author_id_orcid   0000-0002-5206-3762
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H25 F N P Pt'
_chemical_formula_sum            'C37 H25 F N P Pt'
_chemical_formula_weight         728.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   18.5974(10)
_cell_length_b                   12.3392(7)
_cell_length_c                   12.6734(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.2770(11)
_cell_angle_gamma                90
_cell_volume                     2791.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9221
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      72.147
_cell_measurement_theta_min      3.634
_shelx_estimated_absorpt_T_max   0.416
_shelx_estimated_absorpt_T_min   0.230
_exptl_absorpt_coefficient_mu    10.215
_exptl_absorpt_correction_T_max  0.9362
_exptl_absorpt_correction_T_min  0.2616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1575 before and 0.0899 after correction.
The Ratio of minimum to maximum transmission is 0.2794.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.104
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34456
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.140
_diffrn_reflns_theta_min         4.356
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5309
_reflns_number_total             5316
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX5 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.297
_refine_diff_density_min         -1.717
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+29.5291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0870
_refine_special_details          ?

# start Validation Reply Form
_vrf_PLAT342_kmf3118_sg14        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00831 Ang.  
RESPONSE: The Domains function in APEX5 identified five twin domains. These
 domains likely indicate the presence of satellite crystals. Attempted
 refinement of these additional domains was unsuccessful, and the sample was
 treated as a single crystal; the presence of some overlapping satellite
 reflections likely affected the data quality, however, leading to somewhat low
 bond precision, a large K value in the analysis of variance and slight
 anomalies in the Fourier difference map.
;
_vrf_PLAT906_kmf3118_sg14        
;
PROBLEM: Large K Value in the Analysis of Variance ......      2.241 Check 
RESPONSE: See the response for PLAT342 above.
;
_vrf_PLAT911_kmf3118_sg14        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         84 Report
RESPONSE: These missing reflections are likely a combination of reflections
 missed due to the low-temperature-safe collection strategy used, and those
 obscured by the beam stop.
;
_vrf_PLAT972_kmf3118_sg14        
;
PROBLEM: Check Calcd Resid. Dens.  0.83Ang From Pt1            -1.87 eA-3  
RESPONSE: See the response for PLAT342 above.
;
_vrf_PLAT977_kmf3118_sg14        
;
PROBLEM: Check Negative Difference Density on H9        .      -0.34 eA-3  
RESPONSE: See the response for PLAT342 above.
;
# end Validation Reply Form

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C18(H18), C31(H31), C25(H25), C29(H29), C23(H23), C21(H21),
 C27(H27), C22(H22), C37(H37), C13(H13), C3(H3), C24(H24), C6(H6), C34(H34),
 C33(H33), C17(H17), C36(H36), C35(H35), C2(H2), C8(H8), C16(H16), C28(H28),
 C30(H30), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.31340(2) 0.54781(2) 0.36249(2) 0.01250(8) Uani 1 1 d . . . . .
P1 P 0.20678(7) 0.47589(11) 0.26088(10) 0.0128(3) Uani 1 1 d . . . . .
F1 F 0.1564(2) 0.6384(3) 0.6664(3) 0.0308(8) Uani 1 1 d . . . . .
N1 N 0.4125(2) 0.6116(4) 0.4477(4) 0.0155(9) Uani 1 1 d . . . . .
C15 C 0.4519(3) 0.5492(5) 0.2990(5) 0.0195(11) Uani 1 1 d . . . . .
C20 C 0.1204(3) 0.5077(5) 0.2969(4) 0.0148(10) Uani 1 1 d . . . . .
C1 C 0.2223(3) 0.6419(4) 0.6391(5) 0.0204(12) Uani 1 1 d . . . . .
C14 C 0.5092(3) 0.5367(5) 0.2477(5) 0.0202(11) Uani 1 1 d . . . . .
C12 C 0.5966(3) 0.6380(5) 0.3954(5) 0.0228(12) Uani 1 1 d . . . . .
H12 H 0.644749 0.668939 0.425627 0.027 Uiso 1 1 calc R U . . .
C18 C 0.3670(3) 0.4447(5) 0.1621(5) 0.0181(11) Uani 1 1 d . . . . .
H18 H 0.319528 0.411738 0.131464 0.022 Uiso 1 1 calc R U . . .
C5 C 0.2875(3) 0.6056(4) 0.5028(4) 0.0172(11) Uani 1 1 d . . . . .
C31 C 0.1081(3) 0.4699(5) 0.0484(5) 0.0211(12) Uani 1 1 d . . . . .
H31 H 0.079775 0.420382 0.077900 0.025 Uiso 1 1 calc R U . . .
C26 C 0.1761(3) 0.5115(5) 0.1156(4) 0.0163(11) Uani 1 1 d . . . . .
C10 C 0.5404(3) 0.6491(5) 0.4527(5) 0.0214(12) Uani 1 1 d . . . . .
C19 C 0.3779(3) 0.5056(4) 0.2582(4) 0.0146(10) Uani 1 1 d . . . . .
C25 C 0.0788(3) 0.4319(5) 0.3358(4) 0.0220(12) Uani 1 1 d . . . . .
H25 H 0.093725 0.358005 0.342849 0.026 Uiso 1 1 calc R U . . .
C29 C 0.1228(3) 0.5756(5) -0.1036(5) 0.0242(12) Uani 1 1 d . . . . .
H29 H 0.104545 0.598057 -0.178076 0.029 Uiso 1 1 calc R U . . .
C23 C -0.0070(3) 0.5712(6) 0.3547(5) 0.0322(15) Uani 1 1 d . . . . .
H23 H -0.050097 0.592735 0.375525 0.039 Uiso 1 1 calc R U . . .
C21 C 0.0976(3) 0.6156(5) 0.2869(5) 0.0222(12) Uani 1 1 d . . . . .
H21 H 0.126087 0.667888 0.260855 0.027 Uiso 1 1 calc R U . . .
C27 C 0.2161(3) 0.5849(4) 0.0709(4) 0.0182(11) Uani 1 1 d . . . . .
H27 H 0.262112 0.613416 0.115319 0.022 Uiso 1 1 calc R U . . .
C22 C 0.0334(3) 0.6474(6) 0.3148(5) 0.0279(14) Uani 1 1 d . . . . .
H22 H 0.017436 0.720865 0.306456 0.034 Uiso 1 1 calc R U . . .
C7 C 0.4205(3) 0.6585(4) 0.5462(4) 0.0169(11) Uani 1 1 d . . . . .
C37 C 0.2308(3) 0.2780(5) 0.3685(5) 0.0191(11) Uani 1 1 d . . . . .
H37 H 0.236560 0.321388 0.432242 0.023 Uiso 1 1 calc R U . . .
C13 C 0.5815(3) 0.5836(5) 0.2982(5) 0.0215(12) Uani 1 1 d . . . . .
H13 H 0.619927 0.576360 0.262611 0.026 Uiso 1 1 calc R U . . .
C11 C 0.4694(3) 0.6055(4) 0.4008(5) 0.0166(11) Uani 1 1 d . . . . .
C3 C 0.3485(3) 0.6920(4) 0.6822(5) 0.0194(11) Uani 1 1 d . . . . .
H3 H 0.392404 0.721873 0.731188 0.023 Uiso 1 1 calc R U . . .
C24 C 0.0151(3) 0.4644(6) 0.3645(5) 0.0275(14) Uani 1 1 d . . . . .
H24 H -0.013391 0.412536 0.390972 0.033 Uiso 1 1 calc R U . . .
C6 C 0.2229(3) 0.6016(4) 0.5375(5) 0.0184(11) Uani 1 1 d . . . . .
H6 H 0.178588 0.570728 0.490758 0.022 Uiso 1 1 calc R U . . .
C34 C 0.2162(3) 0.1528(5) 0.1831(5) 0.0225(12) Uani 1 1 d . . . . .
H34 H 0.211858 0.109751 0.119490 0.027 Uiso 1 1 calc R U . . .
C33 C 0.2057(3) 0.2633(5) 0.1728(5) 0.0211(12) Uani 1 1 d . . . . .
H33 H 0.193350 0.295805 0.102044 0.025 Uiso 1 1 calc R U . . .
C17 C 0.4233(3) 0.4300(5) 0.1086(5) 0.0231(12) Uani 1 1 d . . . . .
H17 H 0.412886 0.387400 0.043593 0.028 Uiso 1 1 calc R U . . .
C36 C 0.2399(3) 0.1680(5) 0.3790(5) 0.0218(12) Uani 1 1 d . . . . .
H36 H 0.250988 0.135435 0.449687 0.026 Uiso 1 1 calc R U . . .
C4 C 0.3512(3) 0.6543(4) 0.5799(4) 0.0176(11) Uani 1 1 d . . . . .
C35 C 0.2330(3) 0.1039(5) 0.2862(5) 0.0232(12) Uani 1 1 d . . . . .
H35 H 0.239764 0.027630 0.293112 0.028 Uiso 1 1 calc R U . . .
C32 C 0.2131(3) 0.3272(4) 0.2649(5) 0.0164(11) Uani 1 1 d . . . . .
C2 C 0.2839(3) 0.6871(5) 0.7137(5) 0.0233(12) Uani 1 1 d . . . . .
H2 H 0.281604 0.713281 0.783122 0.028 Uiso 1 1 calc R U . . .
C8 C 0.4906(3) 0.7029(5) 0.6029(5) 0.0221(12) Uani 1 1 d . . . . .
H8 H 0.497348 0.736127 0.672572 0.027 Uiso 1 1 calc R U . . .
C16 C 0.4931(3) 0.4762(5) 0.1488(5) 0.0242(12) Uani 1 1 d . . . . .
H16 H 0.530002 0.467535 0.110605 0.029 Uiso 1 1 calc R U . . .
C28 C 0.1894(3) 0.6169(5) -0.0376(5) 0.0214(12) Uani 1 1 d . . . . .
H28 H 0.217032 0.667657 -0.067004 0.026 Uiso 1 1 calc R U . . .
C30 C 0.0827(3) 0.5013(6) -0.0604(5) 0.0255(13) Uani 1 1 d . . . . .
H30 H 0.037418 0.471692 -0.105907 0.031 Uiso 1 1 calc R U . . .
C9 C 0.5490(3) 0.6977(5) 0.5565(5) 0.0210(12) Uani 1 1 d . . . . .
H9 H 0.596223 0.727354 0.595044 0.025 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P1 2.2240(13) . ?
Pt1 N1 2.016(4) . ?
Pt1 C5 2.093(5) . ?
Pt1 C19 2.084(5) . ?
P1 C20 1.831(5) . ?
P1 C26 1.822(6) . ?
P1 C32 1.838(6) . ?
F1 C1 1.365(6) . ?
N1 C7 1.346(7) . ?
N1 C11 1.355(7) . ?
C15 C14 1.404(8) . ?
C15 C19 1.433(7) . ?
C15 C11 1.420(8) . ?
C20 C25 1.390(8) . ?
C20 C21 1.392(8) . ?
C1 C6 1.383(8) . ?
C1 C2 1.383(8) . ?
C14 C13 1.439(8) . ?
C14 C16 1.417(9) . ?
C12 H12 0.9500 . ?
C12 C10 1.436(8) . ?
C12 C13 1.361(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(8) . ?
C18 C17 1.410(8) . ?
C5 C6 1.392(8) . ?
C5 C4 1.438(7) . ?
C31 H31 0.9500 . ?
C31 C26 1.408(8) . ?
C31 C30 1.381(8) . ?
C26 C27 1.390(8) . ?
C10 C11 1.407(7) . ?
C10 C9 1.414(8) . ?
C25 H25 0.9500 . ?
C25 C24 1.392(8) . ?
C29 H29 0.9500 . ?
C29 C28 1.384(8) . ?
C29 C30 1.388(9) . ?
C23 H23 0.9500 . ?
C23 C22 1.385(10) . ?
C23 C24 1.374(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(8) . ?
C22 H22 0.9500 . ?
C7 C4 1.467(8) . ?
C7 C8 1.411(8) . ?
C37 H37 0.9500 . ?
C37 C36 1.369(8) . ?
C37 C32 1.399(8) . ?
C13 H13 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.392(8) . ?
C3 C2 1.369(8) . ?
C24 H24 0.9500 . ?
C6 H6 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.379(8) . ?
C34 C35 1.392(9) . ?
C33 H33 0.9500 . ?
C33 C32 1.383(8) . ?
C17 H17 0.9500 . ?
C17 C16 1.378(8) . ?
C36 H36 0.9500 . ?
C36 C35 1.394(9) . ?
C35 H35 0.9500 . ?
C2 H2 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.375(8) . ?
C16 H16 0.9500 . ?
C28 H28 0.9500 . ?
C30 H30 0.9500 . ?
C9 H9 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 P1 176.86(13) . . ?
N1 Pt1 C5 78.76(19) . . ?
N1 Pt1 C19 80.53(19) . . ?
C5 Pt1 P1 104.36(15) . . ?
C19 Pt1 P1 96.37(15) . . ?
C19 Pt1 C5 159.0(2) . . ?
C20 P1 Pt1 118.18(17) . . ?
C20 P1 C32 105.1(2) . . ?
C26 P1 Pt1 117.70(18) . . ?
C26 P1 C20 98.7(2) . . ?
C26 P1 C32 105.5(3) . . ?
C32 P1 Pt1 110.05(17) . . ?
C7 N1 Pt1 120.7(4) . . ?
C7 N1 C11 122.3(5) . . ?
C11 N1 Pt1 116.9(4) . . ?
C14 C15 C19 124.7(5) . . ?
C14 C15 C11 117.6(5) . . ?
C11 C15 C19 117.6(5) . . ?
C25 C20 P1 124.0(4) . . ?
C25 C20 C21 119.4(5) . . ?
C21 C20 P1 116.6(4) . . ?
F1 C1 C6 117.9(5) . . ?
F1 C1 C2 118.1(5) . . ?
C6 C1 C2 124.0(5) . . ?
C15 C14 C13 119.0(5) . . ?
C15 C14 C16 117.9(5) . . ?
C16 C14 C13 123.0(5) . . ?
C10 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C13 C12 C10 120.7(5) . . ?
C19 C18 H18 118.5 . . ?
C19 C18 C17 122.9(5) . . ?
C17 C18 H18 118.5 . . ?
C6 C5 Pt1 132.9(4) . . ?
C6 C5 C4 114.8(5) . . ?
C4 C5 Pt1 112.2(4) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C26 120.0(5) . . ?
C31 C26 P1 119.8(4) . . ?
C27 C26 P1 121.1(4) . . ?
C27 C26 C31 118.9(5) . . ?
C11 C10 C12 116.6(5) . . ?
C11 C10 C9 116.4(5) . . ?
C9 C10 C12 127.0(5) . . ?
C15 C19 Pt1 110.1(4) . . ?
C18 C19 Pt1 136.0(4) . . ?
C18 C19 C15 114.0(5) . . ?
C20 C25 H25 120.1 . . ?
C20 C25 C24 119.9(6) . . ?
C24 C25 H25 120.1 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(5) . . ?
C30 C29 H29 120.2 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C24 C23 C22 120.4(6) . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(6) . . ?
C22 C21 H21 119.8 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(5) . . ?
C28 C27 H27 119.7 . . ?
C23 C22 C21 119.5(6) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
N1 C7 C4 112.2(5) . . ?
N1 C7 C8 119.0(5) . . ?
C8 C7 C4 128.9(5) . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C32 120.8(5) . . ?
C32 C37 H37 119.6 . . ?
C14 C13 H13 119.0 . . ?
C12 C13 C14 122.1(5) . . ?
C12 C13 H13 119.0 . . ?
N1 C11 C15 114.7(5) . . ?
N1 C11 C10 121.4(5) . . ?
C10 C11 C15 123.9(5) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.3(5) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.5(6) . . ?
C23 C24 H24 119.8 . . ?
C1 C6 C5 121.0(5) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(5) . . ?
C35 C34 H34 119.8 . . ?
C34 C33 H33 119.8 . . ?
C34 C33 C32 120.4(5) . . ?
C32 C33 H33 119.8 . . ?
C18 C17 H17 119.4 . . ?
C16 C17 C18 121.2(5) . . ?
C16 C17 H17 119.4 . . ?
C37 C36 H36 120.0 . . ?
C37 C36 C35 120.0(5) . . ?
C35 C36 H36 120.0 . . ?
C5 C4 C7 116.1(5) . . ?
C3 C4 C5 122.4(5) . . ?
C3 C4 C7 121.5(5) . . ?
C34 C35 C36 119.3(5) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C37 C32 P1 117.1(4) . . ?
C33 C32 P1 123.7(4) . . ?
C33 C32 C37 119.1(5) . . ?
C1 C2 H2 121.8 . . ?
C3 C2 C1 116.5(5) . . ?
C3 C2 H2 121.8 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(5) . . ?
C9 C8 H8 120.2 . . ?
C14 C16 H16 120.4 . . ?
C17 C16 C14 119.2(5) . . ?
C17 C16 H16 120.4 . . ?
C29 C28 H28 119.7 . . ?
C27 C28 C29 120.5(5) . . ?
C27 C28 H28 119.7 . . ?
C31 C30 C29 120.5(5) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C10 C9 H9 119.3 . . ?
C8 C9 C10 121.4(5) . . ?
C8 C9 H9 119.3 . . ?

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
Pt1 P1 C20 C25 -113.7(4) . . . . ?
Pt1 P1 C20 C21 64.3(4) . . . . ?
Pt1 P1 C26 C31 -178.6(4) . . . . ?
Pt1 P1 C26 C27 -3.0(5) . . . . ?
Pt1 P1 C32 C37 56.3(4) . . . . ?
Pt1 P1 C32 C33 -119.7(4) . . . . ?
Pt1 N1 C7 C4 0.9(6) . . . . ?
Pt1 N1 C7 C8 -179.5(4) . . . . ?
Pt1 N1 C11 C15 -3.0(6) . . . . ?
Pt1 N1 C11 C10 179.0(4) . . . . ?
Pt1 C5 C6 C1 176.3(4) . . . . ?
Pt1 C5 C4 C7 2.1(6) . . . . ?
Pt1 C5 C4 C3 -175.8(4) . . . . ?
P1 C20 C25 C24 177.9(4) . . . . ?
P1 C20 C21 C22 -178.6(4) . . . . ?
P1 C26 C27 C28 -175.5(4) . . . . ?
F1 C1 C6 C5 178.0(5) . . . . ?
F1 C1 C2 C3 -178.2(5) . . . . ?
N1 C7 C4 C5 -1.9(7) . . . . ?
N1 C7 C4 C3 175.9(5) . . . . ?
N1 C7 C8 C9 0.1(8) . . . . ?
C15 C14 C13 C12 1.3(9) . . . . ?
C15 C14 C16 C17 -1.7(8) . . . . ?
C20 P1 C26 C31 -50.2(5) . . . . ?
C20 P1 C26 C27 125.4(5) . . . . ?
C20 P1 C32 C37 -71.9(4) . . . . ?
C20 P1 C32 C33 112.1(5) . . . . ?
C20 C25 C24 C23 -0.1(9) . . . . ?
C20 C21 C22 C23 1.3(9) . . . . ?
C14 C15 C19 Pt1 -179.4(5) . . . . ?
C14 C15 C19 C18 1.9(8) . . . . ?
C14 C15 C11 N1 -177.9(5) . . . . ?
C14 C15 C11 C10 0.1(8) . . . . ?
C12 C10 C11 N1 -180.0(5) . . . . ?
C12 C10 C11 C15 2.2(8) . . . . ?
C12 C10 C9 C8 -179.8(6) . . . . ?
C18 C17 C16 C14 2.0(9) . . . . ?
C31 C26 C27 C28 0.2(8) . . . . ?
C26 P1 C20 C25 118.3(5) . . . . ?
C26 P1 C20 C21 -63.7(4) . . . . ?
C26 P1 C32 C37 -175.7(4) . . . . ?
C26 P1 C32 C33 8.3(5) . . . . ?
C26 C31 C30 C29 -1.6(9) . . . . ?
C26 C27 C28 C29 -0.5(8) . . . . ?
C10 C12 C13 C14 1.1(9) . . . . ?
C19 C15 C14 C13 -179.2(5) . . . . ?
C19 C15 C14 C16 -0.3(9) . . . . ?
C19 C15 C11 N1 -0.4(7) . . . . ?
C19 C15 C11 C10 177.6(5) . . . . ?
C19 C18 C17 C16 -0.3(9) . . . . ?
C25 C20 C21 C22 -0.5(8) . . . . ?
C21 C20 C25 C24 -0.1(8) . . . . ?
C22 C23 C24 C25 0.9(9) . . . . ?
C7 N1 C11 C15 177.4(5) . . . . ?
C7 N1 C11 C10 -0.6(8) . . . . ?
C7 C8 C9 C10 0.3(8) . . . . ?
C37 C36 C35 C34 -0.6(8) . . . . ?
C13 C14 C16 C17 177.1(6) . . . . ?
C13 C12 C10 C11 -2.7(8) . . . . ?
C13 C12 C10 C9 176.2(6) . . . . ?
C11 N1 C7 C4 -179.5(5) . . . . ?
C11 N1 C7 C8 0.1(8) . . . . ?
C11 C15 C14 C13 -1.9(8) . . . . ?
C11 C15 C14 C16 177.0(5) . . . . ?
C11 C15 C19 Pt1 3.3(6) . . . . ?
C11 C15 C19 C18 -175.5(5) . . . . ?
C11 C10 C9 C8 -0.8(8) . . . . ?
C24 C23 C22 C21 -1.5(9) . . . . ?
C6 C1 C2 C3 0.7(9) . . . . ?
C6 C5 C4 C7 179.3(5) . . . . ?
C6 C5 C4 C3 1.4(8) . . . . ?
C34 C33 C32 P1 175.5(4) . . . . ?
C34 C33 C32 C37 -0.4(8) . . . . ?
C33 C34 C35 C36 -0.6(9) . . . . ?
C17 C18 C19 Pt1 -179.9(4) . . . . ?
C17 C18 C19 C15 -1.6(8) . . . . ?
C36 C37 C32 P1 -177.0(4) . . . . ?
C36 C37 C32 C33 -0.8(8) . . . . ?
C4 C5 C6 C1 -0.2(8) . . . . ?
C4 C7 C8 C9 179.6(5) . . . . ?
C4 C3 C2 C1 0.6(8) . . . . ?
C35 C34 C33 C32 1.1(9) . . . . ?
C32 P1 C20 C25 9.5(5) . . . . ?
C32 P1 C20 C21 -172.5(4) . . . . ?
C32 P1 C26 C31 58.2(5) . . . . ?
C32 P1 C26 C27 -126.2(5) . . . . ?
C32 C37 C36 C35 1.3(8) . . . . ?
C2 C1 C6 C5 -0.9(9) . . . . ?
C2 C3 C4 C5 -1.7(9) . . . . ?
C2 C3 C4 C7 -179.4(5) . . . . ?
C8 C7 C4 C5 178.5(5) . . . . ?
C8 C7 C4 C3 -3.6(9) . . . . ?
C16 C14 C13 C12 -177.5(6) . . . . ?
C28 C29 C30 C31 1.2(9) . . . . ?
C30 C31 C26 P1 176.5(5) . . . . ?
C30 C31 C26 C27 0.8(8) . . . . ?
C30 C29 C28 C27 -0.2(9) . . . . ?
C9 C10 C11 N1 1.0(8) . . . . ?
C9 C10 C11 C15 -176.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_kmf4013
_database_code_depnum_ccdc_archive 'CCDC 2453728'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Bacon'
;Boston University
United States of America
;
#Added by publCIF


_audit_update_record             
;
2025-05-23 deposited with the CCDC.	2025-10-10 downloaded from the CCDC.
;
#Added by publCIF





_diffrn_radiation_monochromator  'HELIOS Cu'
_audit_contact_author_id_orcid   0000-0002-5206-3762
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H40 Au F N P2 Pt, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C57 H42 Au Cl2 F4 N O3 P2 Pt S'
_chemical_formula_weight         1421.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   14.2188(13)
_cell_length_b                   9.5432(9)
_cell_length_c                   37.948(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.984(2)
_cell_angle_gamma                90
_cell_volume                     5129.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      72.240
_cell_measurement_theta_min      3.120
_shelx_estimated_absorpt_T_max   0.359
_shelx_estimated_absorpt_T_min   0.144
_exptl_absorpt_coefficient_mu    12.768
_exptl_absorpt_correction_T_max  0.9667
_exptl_absorpt_correction_T_min  0.1843
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1394 before and 0.0982 after correction.
The Ratio of minimum to maximum transmission is 0.1906.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.101
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            76488
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.279
_diffrn_reflns_theta_min         2.337
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10006
_reflns_number_total             10046
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX5 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.033
_refine_diff_density_min         -3.598
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         10046
_refine_ls_number_restraints     701
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+126.6999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1123
_refine_special_details          ?

# start Validation Reply Form
_vrf_PLAT971_kmf4013             
;
PROBLEM: Check Calcd Resid. Dens.  0.90Ang From Au1             3.05 eA-3  
RESPONSE: The positive and negative difference density peaks observed near Pt1
 and Au1 may represent Fourier truncation ripples, which are often observed near
 third row transition metal atoms with Cu radition. The density peaks for this
 structure are somewhat higher in magnitude than those typically observed,
 however, and this could be due to crystal quality issues and/or slight
 decomposition of the crystal during handling or data collection.
;
_vrf_PLAT972_kmf4013             
;
PROBLEM: Check Calcd Resid. Dens.  0.74Ang From Au1            -3.38 eA-3  
RESPONSE: See the response for PLAT971 above.
;
_vrf_PLAT342_kmf4013             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01115 Ang.  
RESPONSE: The low bond precision is likely due to the secondary issues
 identified in the response for PLAT971 above.
;
_vrf_PLAT906_kmf4013             
;
PROBLEM: Large K Value in the Analysis of Variance ......      2.699 Check 
RESPONSE: While the K value for the weakest data is slightly elevated, K values
 are consistent for all resolution ranges, indicating good overall data quality.
;
_vrf_PLAT911_kmf4013             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         53 Report
RESPONSE: The missing reflections are likely a combination of those missed by
 the low-temperature-safe data collection strategy, and a few obscured by the
 beam stop.
;
_vrf_PLAT977_kmf4013             
;
PROBLEM: Check Negative Difference Density on H40       .      -0.33 eA-3  
RESPONSE: There may be slight anomalies in the difference density map, however
 examination of contour difference density and 2Fo-Fc maps in the vicinity of
 H40 did not reveal this negative density. In any case, the composition of the
 PPH3 phenyl groups is not in question.
;
# end Validation Reply Form

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F1B-C17
 1.35 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C5) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C13B) = Uanis(C3)
Uanis(C12B) = Uanis(C8)
5. Others
 Sof(H1)=Sof(H14)=Sof(H10)=Sof(C12B)=Sof(H12B)=Sof(C13B)=Sof(H13B)=Sof(F1B)=1-
 FVAR(1)
 Sof(F1A)=Sof(C12A)=Sof(H12A)=Sof(H8)=Sof(C13A)=Sof(H13A)=Sof(H3)=Sof(H17)=
 FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
6.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C6(H6), C46(H46), C47(H47), C28(H28), C38(H38), C21(H21), C33(H33),
 C40(H40), C12A(H12A), C22(H22), C36(H36), C8(H8), C2(H2), C1(H1), C44(H44),
 C14(H14), C37(H37), C29(H29), C43(H43), C9(H9), C16(H16), C13A(H13A), C55(H55),
  C23(H23), C60(H60), C61(H61), C30(H30), C66(H66), C10(H10), C67(H67),
 C13(H13), C3(H3), C24(H24), C34(H34), C35(H35), C68(H68), C31(H31), C27(H27),
 C41(H41), C18(H18), C17(H17), C42(H42), C12B(H12B), C13B(H13B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.18088(2) 0.67035(3) 0.05573(2) 0.01353(8) Uani 1 1 d . U . . .
Au1 Au 0.17815(2) 0.69642(3) 0.12685(2) 0.01580(8) Uani 1 1 d . U . . .
P1 P 0.32191(13) 0.77917(18) 0.05876(5) 0.0143(3) Uani 1 1 d . U . . .
P2 P 0.21268(13) 0.64624(19) 0.18430(4) 0.0147(3) Uani 1 1 d . U . . .
N1 N 0.0599(5) 0.5582(7) 0.05426(16) 0.0185(12) Uani 1 1 d . U . . .
F1A F 0.0322(4) 1.1639(5) 0.10594(13) 0.0236(12) Uani 0.887(9) 1 d . U P A 1
C20 C 0.3565(5) 0.8199(8) 0.01468(19) 0.0182(14) Uani 1 1 d . U . . .
C25 C 0.2853(6) 0.8605(8) -0.01129(19) 0.0205(15) Uani 1 1 d . U . . .
H25 H 0.221848 0.868159 -0.005531 0.025 Uiso 1 1 calc R U . . .
C19 C 0.2181(6) 0.5104(8) 0.02275(18) 0.0182(14) Uani 1 1 d . U . . .
F2 F 0.6317(4) 1.1468(7) 0.20007(17) 0.0540(17) Uani 1 1 d . U . . .
C6 C 0.0969(5) 0.9488(8) 0.09036(18) 0.0173(14) Uani 1 1 d . U . . .
H6 H 0.156149 0.994125 0.089442 0.021 Uiso 1 1 calc R U . . .
C46 C 0.1284(5) 0.7012(8) 0.24703(19) 0.0160(13) Uani 1 1 d . U . . .
H46 H 0.173066 0.637237 0.257976 0.019 Uiso 1 1 calc R U . . .
C47 C 0.2611(6) 0.4069(8) 0.2248(2) 0.0219(16) Uani 1 1 d . U . . .
H47 H 0.300582 0.467226 0.239515 0.026 Uiso 1 1 calc R U . . .
C12 C 0.2107(5) 0.4605(8) 0.19470(19) 0.0166(13) Uani 1 1 d . U . . .
C28 C 0.2993(5) 1.1961(8) 0.0810(2) 0.0205(15) Uani 1 1 d . U . . .
H28 H 0.285343 1.280014 0.068135 0.025 Uiso 1 1 calc R U . . .
C32 C 0.4200(5) 0.6824(8) 0.08099(19) 0.0162(13) Uani 1 1 d . U . . .
C38 C 0.3374(5) 0.8227(8) 0.2238(2) 0.0220(15) Uani 1 1 d . U . . .
H38 H 0.283503 0.859851 0.233654 0.026 Uiso 1 1 calc R U . . .
C4 C -0.0029(5) 0.7449(8) 0.08361(19) 0.0193(14) Uani 1 1 d . U . . .
C21 C 0.4487(6) 0.8095(10) 0.0057(2) 0.0294(18) Uani 1 1 d . U . . .
H21 H 0.497633 0.784596 0.023237 0.035 Uiso 1 1 calc R U . . .
C33 C 0.4124(6) 0.5386(8) 0.0869(2) 0.0235(16) Uani 1 1 d . U . . .
H33 H 0.354524 0.491574 0.080483 0.028 Uiso 1 1 calc R U . . .
C5 C 0.0888(5) 0.8072(7) 0.08278(18) 0.0138(12) Uani 1 1 d . U . . .
C40 C 0.4266(6) 0.8799(9) 0.2329(2) 0.0276(17) Uani 1 1 d . U . . .
H40 H 0.433242 0.956259 0.249016 0.033 Uiso 1 1 calc R U . . .
C12A C -0.0047(7) 0.2109(10) 0.0185(2) 0.0282(19) Uani 0.887(9) 1 d . U P A 1
H12A H -0.053297 0.142457 0.018224 0.034 Uiso 0.887(9) 1 calc R U P A 1
C22 C 0.4702(7) 0.8354(11) -0.0289(2) 0.036(2) Uani 1 1 d . U . . .
H22 H 0.533209 0.825131 -0.034987 0.043 Uiso 1 1 calc R U . . .
C36 C 0.5810(6) 0.6755(9) 0.1076(2) 0.0250(16) Uani 1 1 d . U . . .
H36 H 0.638666 0.721990 0.114502 0.030 Uiso 1 1 calc R U . . .
C8 C -0.0940(5) 0.5146(9) 0.0711(2) 0.0216(14) Uani 1 1 d . U . . .
H8 H -0.147458 0.544700 0.082437 0.026 Uiso 0.887(9) 1 calc R U P A 1
C2 C -0.0675(5) 0.9658(9) 0.10195(19) 0.0210(15) Uani 1 1 d . U . . .
H2 H -0.118411 1.020642 0.108975 0.025 Uiso 1 1 calc R U . . .
F2A F 0.6439(5) 1.2267(6) 0.14719(19) 0.0582(18) Uani 1 1 d . U . . .
C1 C 0.0202(6) 1.0246(8) 0.09919(19) 0.0198(14) Uani 1 1 d . U . . .
H1 H 0.027971 1.122052 0.103598 0.024 Uiso 0.113(9) 1 calc R U P A 2
F3A F 0.5506(4) 1.0555(7) 0.15536(17) 0.0483(15) Uani 1 1 d . U . . .
C44 C 0.1512(6) 0.3719(8) 0.17368(19) 0.0199(15) Uani 1 1 d . U . . .
H44 H 0.115835 0.407868 0.153295 0.024 Uiso 1 1 calc R U . . .
C15 C 0.1452(5) 0.4062(8) 0.02016(19) 0.0184(14) Uani 1 1 d . U . . .
C11 C 0.0616(6) 0.4318(8) 0.0375(2) 0.0231(15) Uani 1 1 d . U . . .
C7 C -0.0144(5) 0.6015(9) 0.07047(18) 0.0207(14) Uani 1 1 d . U . . .
C26 C 0.3261(5) 0.9479(8) 0.08162(19) 0.0165(13) Uani 1 1 d . U . . .
O1A O 0.8132(4) 1.0682(7) 0.17192(17) 0.0365(15) Uani 1 1 d . U . . .
C14 C 0.1504(6) 0.2798(8) 0.0011(2) 0.0248(15) Uani 1 1 d . U . . .
H14 H 0.101595 0.211710 0.000957 0.030 Uiso 0.113(9) 1 calc R U P A 2
C37 C 0.5048(5) 0.7500(8) 0.0921(2) 0.0205(15) Uani 1 1 d . U . . .
H37 H 0.510097 0.848312 0.088893 0.025 Uiso 1 1 calc R U . . .
C29 C 0.3120(5) 1.2002(8) 0.1180(2) 0.0214(15) Uani 1 1 d . U . . .
H29 H 0.306174 1.286007 0.130261 0.026 Uiso 1 1 calc R U . . .
C43 C 0.2545(6) 0.2669(8) 0.2336(2) 0.0235(16) Uani 1 1 d . U . . .
H43 H 0.290922 0.230616 0.253719 0.028 Uiso 1 1 calc R U . . .
C9 C -0.0938(6) 0.3855(9) 0.0550(2) 0.0272(16) Uani 1 1 d . U . . .
H9 H -0.146984 0.325762 0.055916 0.033 Uiso 1 1 calc R U . . .
C45 C 0.3281(5) 0.7114(8) 0.20033(18) 0.0174(14) Uani 1 1 d . U . . .
O2A O 0.7198(4) 0.9576(7) 0.12280(15) 0.0321(14) Uani 1 1 d . U . . .
C16 C 0.2299(6) 0.2580(8) -0.0176(2) 0.0266(16) Uani 1 1 d . U . . .
H16 H 0.235920 0.174970 -0.031051 0.032 Uiso 1 1 calc R U . . .
C13A C 0.0724(7) 0.1831(9) 0.0012(2) 0.0253(18) Uani 0.887(9) 1 d . U P A 1
H13A H 0.075333 0.097080 -0.011216 0.030 Uiso 0.887(9) 1 calc R U P A 1
S1A S 0.73009(14) 0.9889(2) 0.16051(5) 0.0223(4) Uani 1 1 d . U . . .
C55 C 0.4070(5) 0.6566(9) 0.1866(2) 0.0237(16) Uani 1 1 d . U . . .
H55 H 0.400422 0.579353 0.170764 0.028 Uiso 1 1 calc R U . . .
C23 C 0.3994(6) 0.8764(10) -0.0546(2) 0.0291(18) Uani 1 1 d . U . . .
H23 H 0.413929 0.895185 -0.078077 0.035 Uiso 1 1 calc R U . . .
C60 C 0.0000(6) 0.8626(8) 0.2513(2) 0.0220(15) Uani 1 1 d . U . . .
H60 H -0.043049 0.908982 0.265206 0.026 Uiso 1 1 calc R U . . .
C61 C 0.0645(6) 0.7657(9) 0.2669(2) 0.0223(15) Uani 1 1 d . U . . .
H61 H 0.064247 0.744181 0.291330 0.027 Uiso 1 1 calc R U . . .
C1A C 0.6335(7) 1.1104(10) 0.1660(3) 0.0341(18) Uani 1 1 d . U . . .
C30 C 0.3334(6) 1.0756(9) 0.1366(2) 0.0233(16) Uani 1 1 d . U . . .
H30 H 0.342899 1.076756 0.161697 0.028 Uiso 1 1 calc R U . . .
C66 C 0.5048(6) 0.8265(10) 0.2187(2) 0.0290(18) Uani 1 1 d . U . . .
H66 H 0.564961 0.867253 0.224874 0.035 Uiso 1 1 calc R U . . .
Cl1S Cl -0.25550(15) 0.4957(2) 0.19733(6) 0.0321(4) Uani 1 1 d . U . . .
C10 C -0.0162(6) 0.3400(8) 0.0373(2) 0.0236(15) Uani 1 1 d . U . . .
H10 H -0.016263 0.251660 0.025732 0.028 Uiso 0.113(9) 1 calc R U P A 2
C67 C 0.1436(6) 0.2313(8) 0.1824(2) 0.0244(16) Uani 1 1 d . U . . .
H67 H 0.104166 0.170916 0.167798 0.029 Uiso 1 1 calc R U . . .
C13 C -0.0006(5) 0.8906(8) 0.2152(2) 0.0212(15) Uani 1 1 d . U . . .
H13 H -0.045128 0.954898 0.204327 0.025 Uiso 1 1 calc R U . . .
C3 C -0.0794(6) 0.8232(9) 0.0941(2) 0.0239(15) Uani 1 1 d . U . . .
H3 H -0.138839 0.779589 0.095914 0.029 Uiso 0.887(9) 1 calc R U P A 1
C51 C 0.1281(5) 0.7289(8) 0.21107(19) 0.0172(13) Uani 1 1 d . U . . .
C24 C 0.3079(6) 0.8892(8) -0.0454(2) 0.0243(16) Uani 1 1 d . U . . .
H24 H 0.259636 0.918345 -0.062684 0.029 Uiso 1 1 calc R U . . .
C34 C 0.4894(6) 0.4647(8) 0.1022(2) 0.0256(17) Uani 1 1 d . U . . .
H34 H 0.484715 0.366245 0.105238 0.031 Uiso 1 1 calc R U . . .
C35 C 0.5725(6) 0.5319(9) 0.1129(2) 0.0272(17) Uani 1 1 d . U . . .
H35 H 0.624090 0.480368 0.123984 0.033 Uiso 1 1 calc R U . . .
C68 C 0.4970(6) 0.7141(10) 0.1957(2) 0.0302(18) Uani 1 1 d . U . . .
H68 H 0.551266 0.676420 0.186199 0.036 Uiso 1 1 calc R U . . .
C31 C 0.3406(5) 0.9530(8) 0.11859(19) 0.0171(14) Uani 1 1 d . U . . .
H31 H 0.355810 0.869243 0.131382 0.021 Uiso 1 1 calc R U . . .
C27 C 0.3068(5) 1.0712(8) 0.0631(2) 0.0191(14) Uani 1 1 d . U . . .
H27 H 0.298619 1.069720 0.037965 0.023 Uiso 1 1 calc R U . . .
C41 C 0.0639(5) 0.8248(8) 0.1950(2) 0.0220(15) Uani 1 1 d . U . . .
H41 H 0.064040 0.844999 0.170474 0.026 Uiso 1 1 calc R U . . .
C18 C 0.2949(6) 0.4832(9) 0.0035(2) 0.0232(16) Uani 1 1 d . U . . .
H18 H 0.344992 0.549136 0.003612 0.028 Uiso 1 1 calc R U . . .
C17 C 0.2988(6) 0.3589(9) -0.0162(2) 0.0282(17) Uani 1 1 d D U . . .
H17 H 0.352105 0.343962 -0.029211 0.034 Uiso 0.887(9) 1 calc R U P A 1
O3A O 0.7092(5) 0.8733(7) 0.18261(17) 0.0353(14) Uani 1 1 d . U . . .
Cl2S Cl -0.0860(2) 0.5416(3) 0.16099(6) 0.0479(6) Uani 1 1 d . U . . .
C42 C 0.1939(5) 0.1791(8) 0.2127(2) 0.0208(15) Uani 1 1 d . U . . .
H42 H 0.187094 0.083706 0.219196 0.025 Uiso 1 1 calc R U . . .
C1S C -0.1530(6) 0.6010(9) 0.1949(2) 0.0269(17) Uani 1 1 d . U . . .
H1SA H -0.172011 0.699622 0.190341 0.032 Uiso 1 1 calc R U . . .
H1SB H -0.114045 0.597479 0.217833 0.032 Uiso 1 1 calc R U . . .
C12B C -0.180(5) 0.597(8) 0.0870(17) 0.0216(14) Uani 0.113(9) 1 d . U P A 2
H12B H -0.237632 0.546652 0.088721 0.026 Uiso 0.113(9) 1 calc R U P A 2
C13B C -0.177(5) 0.739(8) 0.0987(18) 0.0239(15) Uani 0.113(9) 1 d . U P A 2
H13B H -0.228995 0.782140 0.108570 0.029 Uiso 0.113(9) 1 calc R U P A 2
F1B F 0.373(2) 0.328(5) -0.0340(13) 0.046(12) Uani 0.113(9) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Au1 2.7140(5) . ?
Pt1 P1 2.2523(18) . ?
Pt1 N1 2.023(6) . ?
Pt1 C19 2.071(7) . ?
Pt1 C5 2.170(7) . ?
Au1 P2 2.2443(17) . ?
Au1 C5 2.272(6) . ?
P1 C20 1.826(8) . ?
P1 C32 1.818(7) . ?
P1 C26 1.828(7) . ?
P2 C12 1.817(8) . ?
P2 C45 1.811(7) . ?
P2 C51 1.820(8) . ?
N1 C11 1.365(10) . ?
N1 C7 1.334(10) . ?
F1A C1 1.362(9) . ?
C20 C25 1.404(10) . ?
C20 C21 1.386(11) . ?
C25 H25 0.9500 . ?
C25 C24 1.386(10) . ?
C19 C15 1.433(11) . ?
C19 C18 1.391(11) . ?
F2 C1A 1.343(11) . ?
C6 H6 0.9500 . ?
C6 C5 1.384(10) . ?
C6 C1 1.374(11) . ?
C46 H46 0.9500 . ?
C46 C61 1.375(11) . ?
C46 C51 1.390(10) . ?
C47 H47 0.9500 . ?
C47 C12 1.394(10) . ?
C47 C43 1.381(11) . ?
C12 C44 1.396(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.399(11) . ?
C28 C27 1.382(11) . ?
C32 C33 1.396(11) . ?
C32 C37 1.399(10) . ?
C38 H38 0.9500 . ?
C38 C40 1.396(11) . ?
C38 C45 1.386(11) . ?
C4 C5 1.436(10) . ?
C4 C7 1.461(11) . ?
C4 C3 1.406(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.396(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(11) . ?
C40 H40 0.9500 . ?
C40 C66 1.375(13) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.351(15) . ?
C12A C10 1.440(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(13) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(11) . ?
C36 C35 1.392(12) . ?
C8 H8 0.9500 . ?
C8 C7 1.405(11) . ?
C8 C9 1.374(12) . ?
C8 C12B 1.62(7) . ?
C2 H2 0.9500 . ?
C2 C1 1.380(11) . ?
C2 C3 1.400(12) . ?
F2A C1A 1.334(11) . ?
C1 H1 0.9500 . ?
F3A C1A 1.319(11) . ?
C44 H44 0.9500 . ?
C44 C67 1.388(11) . ?
C15 C11 1.430(12) . ?
C15 C14 1.412(11) . ?
C11 C10 1.410(11) . ?
C26 C31 1.401(10) . ?
C26 C27 1.386(10) . ?
O1A S1A 1.438(6) . ?
C14 H14 0.9500 . ?
C14 C16 1.402(13) . ?
C14 C13A 1.443(12) . ?
C37 H37 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.403(11) . ?
C43 H43 0.9500 . ?
C43 C42 1.398(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.411(13) . ?
C45 C55 1.380(11) . ?
O2A S1A 1.457(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(13) . ?
C13A H13A 0.9500 . ?
S1A C1A 1.823(10) . ?
S1A O3A 1.432(6) . ?
C55 H55 0.9500 . ?
C55 C68 1.408(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(12) . ?
C60 H60 0.9500 . ?
C60 C61 1.397(11) . ?
C60 C13 1.397(11) . ?
C61 H61 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.364(11) . ?
C66 H66 0.9500 . ?
C66 C68 1.382(13) . ?
Cl1S C1S 1.779(9) . ?
C10 H10 0.9500 . ?
C67 H67 0.9500 . ?
C67 C42 1.392(11) . ?
C13 H13 0.9500 . ?
C13 C41 1.395(11) . ?
C3 H3 0.9500 . ?
C3 C13B 1.63(7) . ?
C51 C41 1.395(10) . ?
C24 H24 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.374(12) . ?
C35 H35 0.9500 . ?
C68 H68 0.9500 . ?
C31 H31 0.9500 . ?
C27 H27 0.9500 . ?
C41 H41 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.406(11) . ?
C17 H17 0.9500 . ?
C17 F1B 1.331(19) . ?
Cl2S C1S 1.761(9) . ?
C42 H42 0.9500 . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C12B H12B 0.9500 . ?
C12B C13B 1.43(10) . ?
C13B H13B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pt1 Au1 89.80(5) . . ?
N1 Pt1 Au1 89.45(17) . . ?
N1 Pt1 P1 175.35(18) . . ?
N1 Pt1 C19 81.6(3) . . ?
N1 Pt1 C5 77.6(3) . . ?
C19 Pt1 Au1 134.02(19) . . ?
C19 Pt1 P1 95.6(2) . . ?
C19 Pt1 C5 157.8(3) . . ?
C5 Pt1 Au1 54.05(17) . . ?
C5 Pt1 P1 105.6(2) . . ?
P2 Au1 Pt1 157.76(5) . . ?
P2 Au1 C5 151.12(18) . . ?
C5 Au1 Pt1 50.65(18) . . ?
C20 P1 Pt1 111.2(2) . . ?
C20 P1 C26 104.3(3) . . ?
C32 P1 Pt1 115.7(2) . . ?
C32 P1 C20 106.0(3) . . ?
C32 P1 C26 103.6(3) . . ?
C26 P1 Pt1 115.0(2) . . ?
C12 P2 Au1 114.4(2) . . ?
C12 P2 C51 106.1(3) . . ?
C45 P2 Au1 111.6(2) . . ?
C45 P2 C12 107.0(3) . . ?
C45 P2 C51 106.7(3) . . ?
C51 P2 Au1 110.5(2) . . ?
C11 N1 Pt1 115.5(5) . . ?
C7 N1 Pt1 121.9(5) . . ?
C7 N1 C11 122.4(7) . . ?
C25 C20 P1 117.8(6) . . ?
C21 C20 P1 123.1(6) . . ?
C21 C20 C25 119.1(7) . . ?
C20 C25 H25 120.1 . . ?
C24 C25 C20 119.9(8) . . ?
C24 C25 H25 120.1 . . ?
C15 C19 Pt1 109.4(5) . . ?
C18 C19 Pt1 135.1(6) . . ?
C18 C19 C15 115.5(7) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C1 C6 C5 120.7(7) . . ?
C61 C46 H46 119.8 . . ?
C61 C46 C51 120.5(7) . . ?
C51 C46 H46 119.8 . . ?
C12 C47 H47 119.6 . . ?
C43 C47 H47 119.6 . . ?
C43 C47 C12 120.8(7) . . ?
C47 C12 P2 121.3(6) . . ?
C47 C12 C44 119.3(7) . . ?
C44 C12 P2 119.2(6) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(7) . . ?
C33 C32 P1 120.4(6) . . ?
C33 C32 C37 118.8(7) . . ?
C37 C32 P1 120.7(6) . . ?
C40 C38 H38 120.2 . . ?
C45 C38 H38 120.2 . . ?
C45 C38 C40 119.5(8) . . ?
C5 C4 C7 117.1(7) . . ?
C3 C4 C5 120.8(7) . . ?
C3 C4 C7 121.9(7) . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.5(8) . . ?
C22 C21 H21 119.8 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(7) . . ?
C34 C33 H33 120.1 . . ?
Pt1 C5 Au1 75.3(2) . . ?
C6 C5 Pt1 130.0(5) . . ?
C6 C5 Au1 105.7(5) . . ?
C6 C5 C4 117.3(7) . . ?
C4 C5 Pt1 110.3(5) . . ?
C4 C5 Au1 104.0(5) . . ?
C38 C40 H40 119.8 . . ?
C66 C40 C38 120.4(8) . . ?
C66 C40 H40 119.8 . . ?
C13A C12A H12A 118.7 . . ?
C13A C12A C10 122.6(9) . . ?
C10 C12A H12A 118.7 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(8) . . ?
C23 C22 H22 119.9 . . ?
C37 C36 H36 120.2 . . ?
C37 C36 C35 119.6(8) . . ?
C35 C36 H36 120.2 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C12B 111(3) . . ?
C9 C8 H8 120.4 . . ?
C9 C8 C7 119.3(8) . . ?
C9 C8 C12B 129(3) . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.2(7) . . ?
C3 C2 H2 120.9 . . ?
F1A C1 C6 118.1(7) . . ?
F1A C1 C2 118.8(7) . . ?
C6 C1 C2 123.1(7) . . ?
C6 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C12 C44 H44 119.9 . . ?
C67 C44 C12 120.3(7) . . ?
C67 C44 H44 119.9 . . ?
C11 C15 C19 118.4(7) . . ?
C14 C15 C19 124.0(7) . . ?
C14 C15 C11 117.6(7) . . ?
N1 C11 C15 114.5(7) . . ?
N1 C11 C10 120.4(8) . . ?
C10 C11 C15 125.1(8) . . ?
N1 C7 C4 112.2(7) . . ?
N1 C7 C8 119.7(8) . . ?
C8 C7 C4 127.9(8) . . ?
C31 C26 P1 120.1(6) . . ?
C27 C26 P1 120.7(6) . . ?
C27 C26 C31 119.0(7) . . ?
C15 C14 H14 121.1 . . ?
C15 C14 C13A 118.0(8) . . ?
C16 C14 C15 117.8(8) . . ?
C16 C14 H14 121.1 . . ?
C16 C14 C13A 124.1(8) . . ?
C32 C37 H37 119.6 . . ?
C36 C37 C32 120.9(7) . . ?
C36 C37 H37 119.6 . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 119.1(7) . . ?
C30 C29 H29 120.5 . . ?
C47 C43 H43 120.2 . . ?
C47 C43 C42 119.7(7) . . ?
C42 C43 H43 120.2 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.3(7) . . ?
C10 C9 H9 119.3 . . ?
C38 C45 P2 120.8(6) . . ?
C55 C45 P2 119.1(6) . . ?
C55 C45 C38 119.9(7) . . ?
C14 C16 H16 120.6 . . ?
C17 C16 C14 118.8(7) . . ?
C17 C16 H16 120.6 . . ?
C12A C13A C14 122.2(9) . . ?
C12A C13A H13A 118.9 . . ?
C14 C13A H13A 118.9 . . ?
O1A S1A O2A 114.4(4) . . ?
O1A S1A C1A 103.8(4) . . ?
O2A S1A C1A 103.3(4) . . ?
O3A S1A O1A 115.8(4) . . ?
O3A S1A O2A 114.1(4) . . ?
O3A S1A C1A 103.1(4) . . ?
C45 C55 H55 119.6 . . ?
C45 C55 C68 120.7(8) . . ?
C68 C55 H55 119.6 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.1(8) . . ?
C24 C23 H23 120.4 . . ?
C61 C60 H60 120.4 . . ?
C13 C60 H60 120.4 . . ?
C13 C60 C61 119.3(7) . . ?
C46 C61 C60 120.4(7) . . ?
C46 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
F2 C1A S1A 110.6(6) . . ?
F2A C1A F2 108.1(8) . . ?
F2A C1A S1A 110.4(7) . . ?
F3A C1A F2 107.8(8) . . ?
F3A C1A F2A 107.7(7) . . ?
F3A C1A S1A 112.0(7) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(7) . . ?
C31 C30 H30 120.1 . . ?
C40 C66 H66 119.6 . . ?
C40 C66 C68 120.8(8) . . ?
C68 C66 H66 119.6 . . ?
C11 C10 C12A 114.4(8) . . ?
C11 C10 C9 116.8(7) . . ?
C11 C10 H10 121.6 . . ?
C9 C10 C12A 128.8(8) . . ?
C9 C10 H10 121.6 . . ?
C44 C67 H67 120.0 . . ?
C44 C67 C42 119.9(7) . . ?
C42 C67 H67 120.0 . . ?
C60 C13 H13 119.8 . . ?
C41 C13 C60 120.4(7) . . ?
C41 C13 H13 119.8 . . ?
C4 C3 H3 120.2 . . ?
C4 C3 C13B 117(3) . . ?
C2 C3 C4 119.7(8) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C13B 123(3) . . ?
C46 C51 P2 121.3(6) . . ?
C46 C51 C41 120.0(7) . . ?
C41 C51 P2 118.6(6) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 C25 121.2(8) . . ?
C23 C24 H24 119.4 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 120.9(7) . . ?
C35 C34 H34 119.5 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 119.9(7) . . ?
C34 C35 H35 120.0 . . ?
C55 C68 H68 120.7 . . ?
C66 C68 C55 118.6(8) . . ?
C66 C68 H68 120.7 . . ?
C26 C31 H31 119.3 . . ?
C30 C31 C26 121.4(7) . . ?
C30 C31 H31 119.3 . . ?
C28 C27 C26 120.2(7) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C13 C41 H41 120.3 . . ?
C51 C41 C13 119.4(7) . . ?
C51 C41 H41 120.3 . . ?
C19 C18 H18 119.8 . . ?
C19 C18 C17 120.4(8) . . ?
C17 C18 H18 119.8 . . ?
C16 C17 C18 123.5(8) . . ?
C16 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
F1B C17 C16 115(2) . . ?
F1B C17 C18 122(2) . . ?
C43 C42 H42 120.0 . . ?
C67 C42 C43 120.0(7) . . ?
C67 C42 H42 120.0 . . ?
Cl1S C1S H1SA 109.5 . . ?
Cl1S C1S H1SB 109.5 . . ?
Cl2S C1S Cl1S 110.7(5) . . ?
Cl2S C1S H1SA 109.5 . . ?
Cl2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 108.1 . . ?
C8 C12B H12B 117.6 . . ?
C13B C12B C8 125(5) . . ?
C13B C12B H12B 117.6 . . ?
C3 C13B H13B 121.9 . . ?
C12B C13B C3 116(6) . . ?
C12B C13B H13B 121.9 . . ?

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
Pt1 P1 C20 C25 36.7(7) . . . . ?
Pt1 P1 C20 C21 -141.8(7) . . . . ?
Pt1 P1 C32 C33 16.3(7) . . . . ?
Pt1 P1 C32 C37 -164.5(5) . . . . ?
Pt1 P1 C26 C31 83.2(6) . . . . ?
Pt1 P1 C26 C27 -90.9(6) . . . . ?
Pt1 N1 C11 C15 -6.8(8) . . . . ?
Pt1 N1 C11 C10 175.0(5) . . . . ?
Pt1 N1 C7 C4 9.4(8) . . . . ?
Pt1 N1 C7 C8 -174.9(5) . . . . ?
Pt1 C19 C15 C11 4.0(8) . . . . ?
Pt1 C19 C15 C14 -176.8(6) . . . . ?
Pt1 C19 C18 C17 178.5(6) . . . . ?
Au1 P2 C12 C47 156.7(6) . . . . ?
Au1 P2 C12 C44 -28.7(7) . . . . ?
Au1 P2 C45 C38 110.0(6) . . . . ?
Au1 P2 C45 C55 -64.5(7) . . . . ?
Au1 P2 C51 C46 173.0(5) . . . . ?
Au1 P2 C51 C41 -8.9(7) . . . . ?
P1 C20 C25 C24 -178.5(6) . . . . ?
P1 C20 C21 C22 176.8(7) . . . . ?
P1 C32 C33 C34 176.5(6) . . . . ?
P1 C32 C37 C36 -177.1(6) . . . . ?
P1 C26 C31 C30 -172.4(6) . . . . ?
P1 C26 C27 C28 172.4(6) . . . . ?
P2 C12 C44 C67 -175.7(6) . . . . ?
P2 C45 C55 C68 173.6(6) . . . . ?
P2 C51 C41 C13 -179.1(6) . . . . ?
N1 C11 C10 C12A 179.7(7) . . . . ?
N1 C11 C10 C9 -0.1(10) . . . . ?
C20 P1 C32 C33 -107.4(7) . . . . ?
C20 P1 C32 C37 71.8(7) . . . . ?
C20 P1 C26 C31 -154.8(6) . . . . ?
C20 P1 C26 C27 31.1(7) . . . . ?
C20 C25 C24 C23 1.2(12) . . . . ?
C20 C21 C22 C23 2.0(15) . . . . ?
C25 C20 C21 C22 -1.7(13) . . . . ?
C19 C15 C11 N1 1.7(10) . . . . ?
C19 C15 C11 C10 179.7(7) . . . . ?
C19 C15 C14 C16 -2.8(11) . . . . ?
C19 C15 C14 C13A 179.0(7) . . . . ?
C19 C18 C17 C16 -0.5(13) . . . . ?
C19 C18 C17 F1B -178(3) . . . . ?
C46 C51 C41 C13 -0.9(11) . . . . ?
C47 C12 C44 C67 -1.0(12) . . . . ?
C47 C43 C42 C67 2.7(12) . . . . ?
C12 P2 C45 C38 -124.1(6) . . . . ?
C12 P2 C45 C55 61.3(7) . . . . ?
C12 P2 C51 C46 48.4(7) . . . . ?
C12 P2 C51 C41 -133.4(6) . . . . ?
C12 C47 C43 C42 -2.3(13) . . . . ?
C12 C44 C67 C42 1.4(12) . . . . ?
C28 C29 C30 C31 -0.6(12) . . . . ?
C32 P1 C20 C25 163.2(6) . . . . ?
C32 P1 C20 C21 -15.3(8) . . . . ?
C32 P1 C26 C31 -44.0(7) . . . . ?
C32 P1 C26 C27 141.8(6) . . . . ?
C32 C33 C34 C35 2.6(13) . . . . ?
C38 C40 C66 C68 -1.0(13) . . . . ?
C38 C45 C55 C68 -1.0(12) . . . . ?
C4 C3 C13B C12B -8(6) . . . . ?
C21 C20 C25 C24 0.1(12) . . . . ?
C21 C22 C23 C24 -0.8(15) . . . . ?
C33 C32 C37 C36 2.1(12) . . . . ?
C33 C34 C35 C36 -1.9(14) . . . . ?
C5 C6 C1 F1A -179.2(6) . . . . ?
C5 C6 C1 C2 1.7(11) . . . . ?
C5 C4 C7 N1 -10.2(9) . . . . ?
C5 C4 C7 C8 174.5(7) . . . . ?
C5 C4 C3 C2 3.7(11) . . . . ?
C5 C4 C3 C13B -173(3) . . . . ?
C40 C38 C45 P2 -173.5(6) . . . . ?
C40 C38 C45 C55 1.0(12) . . . . ?
C40 C66 C68 C55 0.9(13) . . . . ?
C22 C23 C24 C25 -0.8(13) . . . . ?
C8 C9 C10 C12A -178.4(8) . . . . ?
C8 C9 C10 C11 1.4(11) . . . . ?
C8 C12B C13B C3 2(8) . . . . ?
C2 C3 C13B C12B 175(4) . . . . ?
C1 C6 C5 Pt1 162.5(5) . . . . ?
C1 C6 C5 Au1 -113.7(6) . . . . ?
C1 C6 C5 C4 1.7(10) . . . . ?
C1 C2 C3 C4 -0.4(11) . . . . ?
C1 C2 C3 C13B 176(3) . . . . ?
C44 C67 C42 C43 -2.2(12) . . . . ?
C15 C19 C18 C17 -1.4(11) . . . . ?
C15 C11 C10 C12A 1.8(11) . . . . ?
C15 C11 C10 C9 -178.0(7) . . . . ?
C15 C14 C16 C17 0.8(11) . . . . ?
C15 C14 C13A C12A 0.9(12) . . . . ?
C11 N1 C7 C4 -174.8(6) . . . . ?
C11 N1 C7 C8 0.9(11) . . . . ?
C11 C15 C14 C16 176.4(7) . . . . ?
C11 C15 C14 C13A -1.8(10) . . . . ?
C7 N1 C11 C15 177.1(7) . . . . ?
C7 N1 C11 C10 -1.0(11) . . . . ?
C7 C4 C5 Pt1 6.5(8) . . . . ?
C7 C4 C5 Au1 -72.8(7) . . . . ?
C7 C4 C5 C6 171.0(6) . . . . ?
C7 C4 C3 C2 -171.4(7) . . . . ?
C7 C4 C3 C13B 12(3) . . . . ?
C7 C8 C9 C10 -1.5(11) . . . . ?
C7 C8 C12B C13B 0(6) . . . . ?
C26 P1 C20 C25 -87.8(6) . . . . ?
C26 P1 C20 C21 93.7(7) . . . . ?
C26 P1 C32 C33 143.1(6) . . . . ?
C26 P1 C32 C37 -37.7(7) . . . . ?
O1A S1A C1A F2 -62.0(8) . . . . ?
O1A S1A C1A F2A 57.7(7) . . . . ?
O1A S1A C1A F3A 177.8(7) . . . . ?
C14 C15 C11 N1 -177.6(6) . . . . ?
C14 C15 C11 C10 0.5(11) . . . . ?
C14 C16 C17 C18 0.8(13) . . . . ?
C14 C16 C17 F1B 178(3) . . . . ?
C37 C32 C33 C34 -2.6(12) . . . . ?
C37 C36 C35 C34 1.3(13) . . . . ?
C29 C28 C27 C26 0.6(11) . . . . ?
C29 C30 C31 C26 -0.6(12) . . . . ?
C43 C47 C12 P2 176.0(6) . . . . ?
C43 C47 C12 C44 1.4(12) . . . . ?
C9 C8 C7 N1 0.3(11) . . . . ?
C9 C8 C7 C4 175.3(7) . . . . ?
C9 C8 C12B C13B -171(4) . . . . ?
C45 P2 C12 C47 32.5(7) . . . . ?
C45 P2 C12 C44 -152.9(6) . . . . ?
C45 P2 C51 C46 -65.5(7) . . . . ?
C45 P2 C51 C41 112.7(6) . . . . ?
C45 C38 C40 C66 0.0(13) . . . . ?
C45 C55 C68 C66 0.0(13) . . . . ?
O2A S1A C1A F2 178.3(7) . . . . ?
O2A S1A C1A F2A -62.1(7) . . . . ?
O2A S1A C1A F3A 58.0(8) . . . . ?
C16 C14 C13A C12A -177.2(8) . . . . ?
C13A C12A C10 C11 -2.8(12) . . . . ?
C13A C12A C10 C9 177.0(8) . . . . ?
C13A C14 C16 C17 178.9(8) . . . . ?
C60 C13 C41 C51 1.0(12) . . . . ?
C61 C46 C51 P2 179.4(6) . . . . ?
C61 C46 C51 C41 1.2(11) . . . . ?
C61 C60 C13 C41 -1.3(12) . . . . ?
C10 C12A C13A C14 1.6(13) . . . . ?
C13 C60 C61 C46 1.7(12) . . . . ?
C3 C4 C5 Pt1 -168.8(6) . . . . ?
C3 C4 C5 Au1 112.0(7) . . . . ?
C3 C4 C5 C6 -4.3(10) . . . . ?
C3 C4 C7 N1 165.1(7) . . . . ?
C3 C4 C7 C8 -10.2(12) . . . . ?
C3 C2 C1 F1A 178.5(7) . . . . ?
C3 C2 C1 C6 -2.4(11) . . . . ?
C51 P2 C12 C47 -81.2(7) . . . . ?
C51 P2 C12 C44 93.4(6) . . . . ?
C51 P2 C45 C38 -10.8(7) . . . . ?
C51 P2 C45 C55 174.7(6) . . . . ?
C51 C46 C61 C60 -1.6(11) . . . . ?
C35 C36 C37 C32 -1.4(13) . . . . ?
C31 C26 C27 C28 -1.9(11) . . . . ?
C27 C28 C29 C30 0.6(11) . . . . ?
C27 C26 C31 C30 1.9(11) . . . . ?
C18 C19 C15 C11 -176.1(7) . . . . ?
C18 C19 C15 C14 3.1(11) . . . . ?
O3A S1A C1A F2 59.2(8) . . . . ?
O3A S1A C1A F2A 178.9(6) . . . . ?
O3A S1A C1A F3A -61.1(8) . . . . ?
C12B C8 C7 N1 -172(2) . . . . ?
C12B C8 C7 C4 3(3) . . . . ?
C12B C8 C9 C10 169(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_kmf2158_0m
_database_code_depnum_ccdc_archive 'CCDC 2453725'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Bacon'
;Boston University
United States of America
;
#Added by publCIF

_audit_update_record             
;
2025-05-23 deposited with the CCDC.	2025-10-10 downloaded from the CCDC.
;
_publcif_datablock.id            {594a97a6-f963-4a2e-9859-e88230dafbfa}


_diffrn_radiation_monochromator  'Helios Cu'
_audit_contact_author_id_orcid   0000-0002-5206-3762
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H26 N P Pt, 0.495(C H2 Cl2)'
_chemical_formula_sum            'C37.50 H27 Cl N P Pt'
_chemical_formula_weight         752.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.3036(2)
_cell_length_b                   17.0471(4)
_cell_length_c                   17.9456(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.1968(6)
_cell_angle_gamma                90
_cell_volume                     2845.54(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9578
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      72.108
_cell_measurement_theta_min      3.576
_shelx_estimated_absorpt_T_max   0.411
_shelx_estimated_absorpt_T_min   0.178
_exptl_absorpt_coefficient_mu    10.827
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0946 before and 0.0487 after correction.
The Ratio of minimum to maximum transmission is 0.6249.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1475
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 -1.00 0.0480
-1.00 0.00 -1.00 0.0390
-1.00 -1.00 -1.00 0.0370
-1.00 0.00 0.00 0.0530
-1.00 -1.00 0.00 0.0440
-1.00 -1.00 1.00 0.0670
-1.00 1.00 1.00 0.1000
0.00 -1.00 0.00 0.0550
0.00 1.00 0.00 0.0890
0.00 -1.00 1.00 0.0500
0.00 1.00 -1.00 0.0470
0.00 1.00 1.00 0.1150
0.00 -1.00 -1.00 0.0600
0.00 0.00 1.00 0.0880
0.00 0.00 -1.00 0.0690
1.00 -1.00 1.00 0.0600
1.00 -1.00 0.00 0.0740
1.00 1.00 1.00 0.0790
1.00 1.00 0.00 0.0480
1.00 0.00 -1.00 0.0630
1.00 1.00 -1.00 0.0530
1.00 0.00 1.00 0.0530

_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53614
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.117
_diffrn_reflns_theta_min         3.576
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5448
_reflns_number_total             5491
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX5 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0228
_refine_ls_restrained_S_all      1.168
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0153P)²+8.0454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0539
_refine_special_details          ?

# start Validation Reply Form
_vrf_PLAT906_kmf2158_0m          
;
PROBLEM: Large K Value in the Analysis of Variance ......      2.053 Check 
RESPONSE: While the K value for the weakest data is somewhat elevated, K values
 are consistent across all resolution ranges, indicating good overall data
 quality.
;
_vrf_PLAT911_kmf2158_0m          
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         54 Report
RESPONSE: The missing reflections are likely a combination of reflections missed
 due to the low-temperature-safe collection strategy and those obscured by the
 beam stop.
;
# end Validation Reply Form

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(Cl2S)=Sof(Cl1S)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=FVAR(1)
3.a Free rotating group:
 Cl2S(Cl1S,C1S)
3.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
3.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C27(H27), C37(H37), C15(H15), C29(H29), C28(H28), C17(H17),
 C16(H16), C36(H36), C31(H31), C1(H1), C8(H8), C30(H30), C6(H6), C12(H12),
 C7(H7), C35(H35), C33(H33), C2(H2), C34(H34), C11(H11), C25(H25), C22(H22),
 C23(H23), C24(H24), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.05960(2) 0.31152(2) 0.09557(2) 0.01498(5) Uani 1 1 d . . . . .
P1 P 0.17207(8) 0.22994(4) 0.17369(4) 0.01469(15) Uani 1 1 d . . . . .
N1 N -0.0423(3) 0.37779(15) 0.01790(15) 0.0184(5) Uani 1 1 d . . . . .
C18 C 0.2179(3) 0.19405(19) -0.01542(19) 0.0221(7) Uani 1 1 d . . . . .
H18 H 0.256418 0.165871 0.026065 0.027 Uiso 1 1 calc R U . . .
C9 C -0.2168(4) 0.47771(19) -0.00760(19) 0.0235(7) Uani 1 1 d . . . . .
C27 C 0.4210(4) 0.30590(19) 0.1386(2) 0.0244(7) Uani 1 1 d . . . . .
H27 H 0.357860 0.349315 0.132465 0.029 Uiso 1 1 calc R U . . .
C32 C 0.1656(3) 0.24384(17) 0.27476(17) 0.0178(6) Uani 1 1 d . . . . .
C13 C -0.0223(3) 0.36349(19) -0.05449(17) 0.0199(6) Uani 1 1 d . . . . .
C14 C 0.0775(3) 0.29886(19) -0.06724(18) 0.0200(6) Uani 1 1 d . . . . .
C3 C -0.2263(3) 0.49970(18) 0.15062(19) 0.0219(7) Uani 1 1 d . . . . .
C37 C 0.2747(3) 0.28376(18) 0.31400(18) 0.0199(6) Uani 1 1 d . . . . .
H37 H 0.355139 0.303480 0.288185 0.024 Uiso 1 1 calc R U . . .
C5 C -0.0425(3) 0.39189(18) 0.16541(18) 0.0192(6) Uani 1 1 d . . . . .
C26 C 0.3653(3) 0.23286(18) 0.15732(17) 0.0172(6) Uani 1 1 d . . . . .
C15 C 0.1146(3) 0.2754(2) -0.13891(18) 0.0236(7) Uani 1 1 d . . . . .
H15 H 0.080683 0.304400 -0.180931 0.028 Uiso 1 1 calc R U . . .
C10 C -0.1341(3) 0.43259(18) 0.04214(18) 0.0191(6) Uani 1 1 d . . . . .
C29 C 0.6601(4) 0.2534(2) 0.13649(19) 0.0271(7) Uani 1 1 d . . . . .
H29 H 0.760448 0.260144 0.130096 0.032 Uiso 1 1 calc R U . . .
C19 C 0.1298(3) 0.25901(19) -0.00225(17) 0.0198(6) Uani 1 1 d . . . . .
C28 C 0.5681(4) 0.3163(2) 0.1288(2) 0.0292(8) Uani 1 1 d . . . . .
H28 H 0.604775 0.366668 0.116813 0.035 Uiso 1 1 calc R U . . .
C4 C -0.1361(3) 0.44145(18) 0.12145(18) 0.0189(6) Uani 1 1 d . . . . .
C17 C 0.2510(4) 0.1692(2) -0.08668(19) 0.0256(7) Uani 1 1 d . . . . .
H17 H 0.308694 0.123805 -0.092939 0.031 Uiso 1 1 calc R U . . .
C16 C 0.2007(4) 0.2101(2) -0.14902(19) 0.0265(7) Uani 1 1 d . . . . .
H16 H 0.225009 0.193529 -0.197708 0.032 Uiso 1 1 calc R U . . .
C36 C 0.2660(4) 0.2947(2) 0.39045(19) 0.0255(7) Uani 1 1 d . . . . .
H36 H 0.339717 0.322563 0.416548 0.031 Uiso 1 1 calc R U . . .
C31 C 0.4590(4) 0.1696(2) 0.1642(2) 0.0249(7) Uani 1 1 d . . . . .
H31 H 0.423256 0.118996 0.176148 0.030 Uiso 1 1 calc R U . . .
C1 C -0.1259(4) 0.4684(2) 0.27110(19) 0.0268(7) Uani 1 1 d . . . . .
H1 H -0.118403 0.478988 0.323014 0.032 Uiso 1 1 calc R U . . .
C8 C -0.3146(4) 0.5328(2) 0.0242(2) 0.0303(8) Uani 1 1 d . . . . .
H8 H -0.377121 0.562594 -0.007273 0.036 Uiso 1 1 calc R U . . .
C30 C 0.6058(4) 0.1806(2) 0.1535(2) 0.0322(8) Uani 1 1 d . . . . .
H30 H 0.669251 0.137090 0.158070 0.039 Uiso 1 1 calc R U . . .
C6 C -0.0399(4) 0.40883(19) 0.24116(18) 0.0228(7) Uani 1 1 d . . . . .
H6 H 0.021457 0.379388 0.273578 0.027 Uiso 1 1 calc R U . . .
C12 C -0.0991(4) 0.4091(2) -0.10761(19) 0.0265(7) Uani 1 1 d . . . . .
H12 H -0.083929 0.401741 -0.159329 0.032 Uiso 1 1 calc R U . . .
C7 C -0.3181(4) 0.5425(2) 0.0998(2) 0.0300(8) Uani 1 1 d . . . . .
H7 H -0.384184 0.579117 0.119530 0.036 Uiso 1 1 calc R U . . .
C35 C 0.1499(4) 0.2651(2) 0.42894(19) 0.0266(7) Uani 1 1 d . . . . .
H35 H 0.145291 0.271297 0.481443 0.032 Uiso 1 1 calc R U . . .
C33 C 0.0478(4) 0.21596(19) 0.31362(19) 0.0230(7) Uani 1 1 d . . . . .
H33 H -0.027998 0.189737 0.287524 0.028 Uiso 1 1 calc R U . . .
C2 C -0.2201(4) 0.5119(2) 0.2282(2) 0.0268(7) Uani 1 1 d . . . . .
H2 H -0.280470 0.549753 0.250561 0.032 Uiso 1 1 calc R U . . .
C34 C 0.0406(4) 0.2263(2) 0.39010(19) 0.0268(7) Uani 1 1 d . . . . .
H34 H -0.039658 0.206614 0.416105 0.032 Uiso 1 1 calc R U . . .
C11 C -0.1959(4) 0.4642(2) -0.08405(19) 0.0270(7) Uani 1 1 d . . . . .
H11 H -0.249519 0.493709 -0.119908 0.032 Uiso 1 1 calc R U . . .
C20 C 0.1126(3) 0.12804(17) 0.16474(17) 0.0169(6) Uani 1 1 d . . . . .
C25 C 0.1631(3) 0.07068(19) 0.21413(18) 0.0222(7) Uani 1 1 d . . . . .
H25 H 0.228681 0.084687 0.253163 0.027 Uiso 1 1 calc R U . . .
C22 C -0.0340(3) 0.0295(2) 0.10316(19) 0.0245(7) Uani 1 1 d . . . . .
H22 H -0.102423 0.015502 0.065444 0.029 Uiso 1 1 calc R U . . .
C23 C 0.0193(4) -0.02700(19) 0.1514(2) 0.0266(7) Uani 1 1 d . . . . .
H23 H -0.011841 -0.079859 0.146539 0.032 Uiso 1 1 calc R U . . .
C24 C 0.1184(4) -0.00665(19) 0.2068(2) 0.0257(7) Uani 1 1 d . . . . .
H24 H 0.155656 -0.045609 0.239780 0.031 Uiso 1 1 calc R U . . .
C21 C 0.0121(3) 0.10685(19) 0.10960(17) 0.0196(6) Uani 1 1 d . . . . .
H21 H -0.025001 0.145470 0.076239 0.024 Uiso 1 1 calc R U . . .
Cl2S Cl 0.6459(4) 0.0105(3) -0.0556(2) 0.0427(8) Uani 0.495(3) 1 d G . P A -1
Cl1S Cl 0.3955(4) -0.0114(3) 0.0372(2) 0.0493(10) Uani 0.495(3) 1 d G . P A -1
C1S C 0.5373(6) 0.0524(3) 0.0143(3) 0.0374(18) Uani 0.495(3) 1 d G . P A -1
H1SA H 0.597152 0.063183 0.059388 0.045 Uiso 0.495(3) 1 calc R U P A -1
H1SB H 0.497202 0.102893 -0.003882 0.045 Uiso 0.495(3) 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P1 2.2210(7) . ?
Pt1 N1 2.016(3) . ?
Pt1 C5 2.097(3) . ?
Pt1 C19 2.087(3) . ?
P1 C32 1.831(3) . ?
P1 C26 1.828(3) . ?
P1 C20 1.829(3) . ?
N1 C13 1.339(4) . ?
N1 C10 1.344(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.400(5) . ?
C18 C17 1.388(5) . ?
C9 C10 1.397(4) . ?
C9 C8 1.434(5) . ?
C9 C11 1.409(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.392(4) . ?
C27 C28 1.395(5) . ?
C32 C37 1.400(4) . ?
C32 C33 1.395(4) . ?
C13 C14 1.462(5) . ?
C13 C12 1.413(5) . ?
C14 C15 1.397(5) . ?
C14 C19 1.427(4) . ?
C3 C4 1.408(4) . ?
C3 C7 1.436(5) . ?
C3 C2 1.407(5) . ?
C37 H37 0.9500 . ?
C37 C36 1.389(5) . ?
C5 C4 1.437(4) . ?
C5 C6 1.389(5) . ?
C26 C31 1.391(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(5) . ?
C10 C4 1.432(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.378(5) . ?
C29 C30 1.377(5) . ?
C28 H28 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.391(5) . ?
C16 H16 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.389(5) . ?
C31 H31 0.9500 . ?
C31 C30 1.395(5) . ?
C1 H1 0.9500 . ?
C1 C6 1.406(5) . ?
C1 C2 1.372(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.367(5) . ?
C30 H30 0.9500 . ?
C6 H6 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.374(5) . ?
C7 H7 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.388(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(5) . ?
C2 H2 0.9500 . ?
C34 H34 0.9500 . ?
C11 H11 0.9500 . ?
C20 C25 1.395(4) . ?
C20 C21 1.394(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.388(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(5) . ?
C22 C21 1.391(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(5) . ?
C24 H24 0.9500 . ?
C21 H21 0.9500 . ?
Cl2S C1S 1.7775 . ?
Cl1S C1S 1.7652 . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 P1 174.88(8) . . ?
N1 Pt1 C5 80.49(11) . . ?
N1 Pt1 C19 79.03(12) . . ?
C5 Pt1 P1 104.19(9) . . ?
C19 Pt1 P1 96.36(9) . . ?
C19 Pt1 C5 159.41(12) . . ?
C32 P1 Pt1 121.28(10) . . ?
C26 P1 Pt1 109.47(10) . . ?
C26 P1 C32 102.03(14) . . ?
C26 P1 C20 107.97(14) . . ?
C20 P1 Pt1 113.67(10) . . ?
C20 P1 C32 101.17(14) . . ?
C13 N1 Pt1 119.7(2) . . ?
C13 N1 C10 122.9(3) . . ?
C10 N1 Pt1 117.3(2) . . ?
C19 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C17 C18 C19 122.6(3) . . ?
C10 C9 C8 116.8(3) . . ?
C10 C9 C11 116.5(3) . . ?
C11 C9 C8 126.6(3) . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.0(3) . . ?
C28 C27 H27 119.5 . . ?
C37 C32 P1 121.5(2) . . ?
C33 C32 P1 119.6(2) . . ?
C33 C32 C37 118.9(3) . . ?
N1 C13 C14 113.0(3) . . ?
N1 C13 C12 118.4(3) . . ?
C12 C13 C14 128.6(3) . . ?
C15 C14 C13 122.0(3) . . ?
C15 C14 C19 122.0(3) . . ?
C19 C14 C13 116.0(3) . . ?
C4 C3 C7 118.3(3) . . ?
C2 C3 C4 117.4(3) . . ?
C2 C3 C7 124.4(3) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 C32 120.4(3) . . ?
C36 C37 H37 119.8 . . ?
C4 C5 Pt1 109.4(2) . . ?
C6 C5 Pt1 136.2(2) . . ?
C6 C5 C4 114.4(3) . . ?
C27 C26 P1 115.8(2) . . ?
C31 C26 P1 125.5(2) . . ?
C31 C26 C27 118.6(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.8 . . ?
N1 C10 C9 121.4(3) . . ?
N1 C10 C4 114.6(3) . . ?
C9 C10 C4 124.0(3) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C30 C29 C28 119.6(3) . . ?
C18 C19 Pt1 132.5(2) . . ?
C18 C19 C14 115.4(3) . . ?
C14 C19 Pt1 112.1(2) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
C3 C4 C5 124.7(3) . . ?
C3 C4 C10 117.7(3) . . ?
C10 C4 C5 117.6(3) . . ?
C18 C17 H17 119.6 . . ?
C18 C17 C16 120.7(3) . . ?
C16 C17 H17 119.6 . . ?
C15 C16 C17 118.9(3) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C37 C36 H36 119.9 . . ?
C37 C36 C35 120.3(3) . . ?
C35 C36 H36 119.9 . . ?
C26 C31 H31 120.1 . . ?
C26 C31 C30 119.8(3) . . ?
C30 C31 H31 120.1 . . ?
C6 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C2 C1 C6 122.5(3) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 C9 120.2(3) . . ?
C7 C8 H8 119.9 . . ?
C29 C30 C31 121.1(3) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C5 C6 C1 121.7(3) . . ?
C5 C6 H6 119.1 . . ?
C1 C6 H6 119.1 . . ?
C13 C12 H12 120.2 . . ?
C11 C12 C13 119.6(3) . . ?
C11 C12 H12 120.2 . . ?
C3 C7 H7 118.6 . . ?
C8 C7 C3 122.9(3) . . ?
C8 C7 H7 118.6 . . ?
C36 C35 H35 120.3 . . ?
C34 C35 C36 119.5(3) . . ?
C34 C35 H35 120.3 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C3 C2 H2 120.4 . . ?
C1 C2 C3 119.2(3) . . ?
C1 C2 H2 120.4 . . ?
C35 C34 H34 119.7 . . ?
C33 C34 C35 120.5(3) . . ?
C33 C34 H34 119.7 . . ?
C9 C11 H11 119.5 . . ?
C12 C11 C9 121.1(3) . . ?
C12 C11 H11 119.5 . . ?
C25 C20 P1 120.8(2) . . ?
C21 C20 P1 120.4(2) . . ?
C21 C20 C25 118.8(3) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C23 C22 H22 119.9 . . ?
C23 C22 C21 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 119.9(3) . . ?
C23 C24 H24 120.0 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
Cl2S C1S H1SA 109.5 . . ?
Cl2S C1S H1SB 109.5 . . ?
Cl1S C1S Cl2S 110.8 . . ?
Cl1S C1S H1SA 109.5 . . ?
Cl1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 108.1 . . ?

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
Pt1 P1 C32 C37 -95.4(2) . . . . ?
Pt1 P1 C32 C33 82.9(3) . . . . ?
Pt1 P1 C26 C27 36.3(3) . . . . ?
Pt1 P1 C26 C31 -145.7(3) . . . . ?
Pt1 P1 C20 C25 -174.2(2) . . . . ?
Pt1 P1 C20 C21 3.8(3) . . . . ?
Pt1 N1 C13 C14 -0.7(3) . . . . ?
Pt1 N1 C13 C12 177.8(2) . . . . ?
Pt1 N1 C10 C9 -175.6(2) . . . . ?
Pt1 N1 C10 C4 5.9(3) . . . . ?
Pt1 C5 C4 C3 177.0(2) . . . . ?
Pt1 C5 C4 C10 -5.0(3) . . . . ?
Pt1 C5 C6 C1 -179.5(3) . . . . ?
P1 C32 C37 C36 178.9(2) . . . . ?
P1 C32 C33 C34 -179.7(3) . . . . ?
P1 C26 C31 C30 -176.9(3) . . . . ?
P1 C20 C25 C24 -179.5(3) . . . . ?
P1 C20 C21 C22 -179.5(2) . . . . ?
N1 C13 C14 C15 -179.0(3) . . . . ?
N1 C13 C14 C19 3.6(4) . . . . ?
N1 C13 C12 C11 -2.7(5) . . . . ?
N1 C10 C4 C3 177.9(3) . . . . ?
N1 C10 C4 C5 -0.2(4) . . . . ?
C18 C17 C16 C15 -1.1(5) . . . . ?
C9 C10 C4 C3 -0.5(5) . . . . ?
C9 C10 C4 C5 -178.6(3) . . . . ?
C9 C8 C7 C3 0.3(5) . . . . ?
C27 C26 C31 C30 1.0(5) . . . . ?
C32 P1 C26 C27 -93.4(3) . . . . ?
C32 P1 C26 C31 84.6(3) . . . . ?
C32 P1 C20 C25 -42.6(3) . . . . ?
C32 P1 C20 C21 135.4(3) . . . . ?
C32 C37 C36 C35 1.0(5) . . . . ?
C32 C33 C34 C35 0.6(5) . . . . ?
C13 N1 C10 C9 1.0(5) . . . . ?
C13 N1 C10 C4 -177.5(3) . . . . ?
C13 C14 C15 C16 -175.0(3) . . . . ?
C13 C14 C19 Pt1 -4.6(3) . . . . ?
C13 C14 C19 C18 176.0(3) . . . . ?
C13 C12 C11 C9 1.9(5) . . . . ?
C14 C13 C12 C11 175.6(3) . . . . ?
C14 C15 C16 C17 -1.0(5) . . . . ?
C37 C32 C33 C34 -1.3(5) . . . . ?
C37 C36 C35 C34 -1.7(5) . . . . ?
C26 P1 C32 C37 26.5(3) . . . . ?
C26 P1 C32 C33 -155.2(3) . . . . ?
C26 P1 C20 C25 64.1(3) . . . . ?
C26 P1 C20 C21 -117.9(3) . . . . ?
C26 C27 C28 C29 1.0(6) . . . . ?
C26 C31 C30 C29 0.3(6) . . . . ?
C15 C14 C19 Pt1 178.0(2) . . . . ?
C15 C14 C19 C18 -1.4(4) . . . . ?
C10 N1 C13 C14 -177.3(3) . . . . ?
C10 N1 C13 C12 1.3(4) . . . . ?
C10 C9 C8 C7 3.6(5) . . . . ?
C10 C9 C11 C12 0.3(5) . . . . ?
C19 C18 C17 C16 2.0(5) . . . . ?
C19 C14 C15 C16 2.3(5) . . . . ?
C28 C27 C26 P1 176.5(3) . . . . ?
C28 C27 C26 C31 -1.6(5) . . . . ?
C28 C29 C30 C31 -0.9(6) . . . . ?
C4 C3 C7 C8 -4.5(5) . . . . ?
C4 C3 C2 C1 1.4(5) . . . . ?
C4 C5 C6 C1 1.7(5) . . . . ?
C17 C18 C19 Pt1 -179.9(2) . . . . ?
C17 C18 C19 C14 -0.7(5) . . . . ?
C36 C35 C34 C33 1.0(5) . . . . ?
C8 C9 C10 N1 178.1(3) . . . . ?
C8 C9 C10 C4 -3.6(5) . . . . ?
C8 C9 C11 C12 -179.5(3) . . . . ?
C30 C29 C28 C27 0.3(6) . . . . ?
C6 C5 C4 C3 -3.8(4) . . . . ?
C6 C5 C4 C10 174.1(3) . . . . ?
C6 C1 C2 C3 -3.5(5) . . . . ?
C12 C13 C14 C15 2.7(5) . . . . ?
C12 C13 C14 C19 -174.7(3) . . . . ?
C7 C3 C4 C5 -177.5(3) . . . . ?
C7 C3 C4 C10 4.5(4) . . . . ?
C7 C3 C2 C1 -178.7(3) . . . . ?
C33 C32 C37 C36 0.5(5) . . . . ?
C2 C3 C4 C5 2.4(5) . . . . ?
C2 C3 C4 C10 -175.6(3) . . . . ?
C2 C3 C7 C8 175.5(3) . . . . ?
C2 C1 C6 C5 1.9(5) . . . . ?
C11 C9 C10 N1 -1.7(5) . . . . ?
C11 C9 C10 C4 176.6(3) . . . . ?
C11 C9 C8 C7 -176.6(3) . . . . ?
C20 P1 C32 C37 137.8(3) . . . . ?
C20 P1 C32 C33 -43.9(3) . . . . ?
C20 P1 C26 C27 160.5(2) . . . . ?
C20 P1 C26 C31 -21.5(3) . . . . ?
C20 C25 C24 C23 -1.9(5) . . . . ?
C25 C20 C21 C22 -1.4(5) . . . . ?
C22 C23 C24 C25 0.5(5) . . . . ?
C23 C22 C21 C20 0.0(5) . . . . ?
C21 C20 C25 C24 2.4(5) . . . . ?
C21 C22 C23 C24 0.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_kmf1117_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2453726'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Bacon'
;Boston University
United States of America
;
#Added by publCIF

_audit_update_record             
;
2025-05-23 deposited with the CCDC.	2025-10-10 downloaded from the CCDC.
;
_publcif_datablock.id            {b8d9c9d9-1761-4a4e-8637-8b55e46a7a34}


_diffrn_radiation_monochromator  'Helios Cu'
_audit_contact_author_id_orcid   0000-0002-5206-3762

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H28 N O P Pt, C H2 Cl2'
_chemical_formula_sum            'C39 H30 Cl2 N O P Pt'
_chemical_formula_weight         825.60
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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'

_cell_length_a                   8.7539(9)
_cell_length_b                   15.0548(15)
_cell_length_c                   24.397(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3215.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9466
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      72.153
_cell_measurement_theta_min      5.365
_shelx_estimated_absorpt_T_max   0.373
_shelx_estimated_absorpt_T_min   0.269
_exptl_absorpt_coefficient_mu    10.421
_exptl_absorpt_correction_T_max  0.4529
_exptl_absorpt_correction_T_min  0.2494
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1330 before and 0.1112 after correction.
The Ratio of minimum to maximum transmission is 0.5507.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1624
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.118
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            68595
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.386
_diffrn_reflns_theta_min         3.450
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.748
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                6208
_reflns_number_total             6240
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX5 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.834
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.252(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6240
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0265
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0206P)²+6.9375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0644
_refine_special_details          Twin

# start Validation Reply Form
_vrf_PLAT342_kmf1117_0m_a        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01054 Ang.  
RESPONSE: The low C-C bond precision indicates that the crystal, with a measured
 mosaicity of 1.75 degrees, was not of the highest quality, however a high
 quality structural model meeting the goals of the crystallographic study was
 nonetheless produced from the data.
;
_vrf_PLAT911_kmf1117_0m_a        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         10 Report
RESPONSE: The missing reflections are likely a combination of reflections missed
 by the low-temperature-safe data collection strategy and those obscured by the
 beam stop.
;
# end Validation Reply Form

_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.748(12)
 0.252(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C30(H30), C32(H32), C10(H10), C31(H31), C22(H22), C34(H34), C23(H23),
 C9(H9), C38(H38), C26(H26), C19(H19), C35(H35), C18(H18), C29(H29), C36(H36),
 C4(H4), C28(H28), C24(H24), C17(H17), C3(H3), C37(H37), C14(H14), C25(H25),
 C13(H13)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.39742(3) 0.54368(2) 0.56084(2) 0.02240(8) Uani 1 1 d . . . . .
P1 P 0.49076(17) 0.44281(11) 0.61799(6) 0.0232(3) Uani 1 1 d . . . . .
Cl1S Cl -0.0424(2) 0.53021(14) 0.50128(8) 0.0512(5) Uani 1 1 d . . . . .
Cl2S Cl -0.0502(3) 0.50369(17) 0.38311(9) 0.0582(6) Uani 1 1 d . . . . .
N1 N 0.2989(6) 0.6363(4) 0.5117(2) 0.0267(11) Uani 1 1 d . . . . .
C16 C 0.3928(7) 0.5464(4) 0.4410(2) 0.0334(13) Uani 1 1 d . . . . .
C12 C 0.3063(8) 0.6216(5) 0.4569(3) 0.0316(15) Uani 1 1 d . . . . .
O1 O 0.2656(6) 0.7048(3) 0.7635(2) 0.0388(12) Uani 1 1 d . . . . .
C6 C 0.3107(7) 0.6299(4) 0.6188(3) 0.0270(13) Uani 1 1 d . . . . .
C20 C 0.4627(8) 0.4938(5) 0.4839(3) 0.0284(14) Uani 1 1 d . . . . .
C8 C 0.2230(8) 0.7033(5) 0.5341(3) 0.0308(15) Uani 1 1 d . . . . .
C15 C 0.4087(9) 0.5292(5) 0.3840(3) 0.0385(16) Uani 1 1 d . . . . .
C7 C 0.3224(8) 0.6321(5) 0.6757(3) 0.0287(13) Uani 1 1 d . . . . .
H7 H 0.374373 0.585233 0.693904 0.034 Uiso 1 1 calc R U . . .
C33 C 0.3501(8) 0.3906(4) 0.6626(3) 0.0288(14) Uani 1 1 d . . . . .
C30 C 0.8820(9) 0.5676(5) 0.7181(3) 0.0362(16) Uani 1 1 d . . . . .
H30 H 0.964419 0.593432 0.737826 0.043 Uiso 1 1 calc R U . . .
C27 C 0.6407(7) 0.4905(4) 0.6604(3) 0.0254(14) Uani 1 1 d . . . . .
C32 C 0.7495(7) 0.5424(5) 0.6336(3) 0.0303(13) Uani 1 1 d . . . . .
H32 H 0.741009 0.551593 0.595242 0.036 Uiso 1 1 calc R U . . .
C10 C 0.1554(8) 0.7523(5) 0.4430(4) 0.0387(17) Uani 1 1 d . . . . .
H10 H 0.104014 0.792882 0.419557 0.046 Uiso 1 1 calc R U . . .
C21 C 0.5759(8) 0.3428(4) 0.5899(3) 0.0285(14) Uani 1 1 d . . . . .
C31 C 0.8700(8) 0.5808(5) 0.6620(3) 0.0347(16) Uani 1 1 d . . . . .
H31 H 0.943559 0.615767 0.643218 0.042 Uiso 1 1 calc R U . . .
C22 C 0.7319(9) 0.3268(5) 0.5893(3) 0.0364(16) Uani 1 1 d . . . . .
H22 H 0.800600 0.368961 0.604540 0.044 Uiso 1 1 calc R U . . .
C34 C 0.1961(8) 0.4138(5) 0.6589(3) 0.0315(14) Uani 1 1 d . . . . .
H34 H 0.166676 0.463842 0.637622 0.038 Uiso 1 1 calc R U . . .
C23 C 0.7872(10) 0.2482(5) 0.5661(4) 0.0464(19) Uani 1 1 d . . . . .
H23 H 0.894102 0.237153 0.565854 0.056 Uiso 1 1 calc R U . . .
C9 C 0.1497(9) 0.7649(5) 0.4994(3) 0.0363(16) Uani 1 1 d . . . . .
H9 H 0.097102 0.814449 0.514379 0.044 Uiso 1 1 calc R U . . .
C38 C 0.3919(9) 0.3182(4) 0.6951(3) 0.0325(14) Uani 1 1 d . . . . .
H38 H 0.496614 0.302811 0.698773 0.039 Uiso 1 1 calc R U . . .
C26 C 0.4770(9) 0.2804(4) 0.5662(3) 0.0363(15) Uani 1 1 d . . . . .
H26 H 0.370195 0.291400 0.565471 0.044 Uiso 1 1 calc R U . . .
C5 C 0.2311(8) 0.7039(4) 0.5938(3) 0.0279(14) Uani 1 1 d . . . . .
C1S C -0.1258(9) 0.5639(5) 0.4390(4) 0.0475(18) Uani 1 1 d . . . . .
H1SA H -0.107103 0.628061 0.433418 0.057 Uiso 1 1 calc R U . . .
H1SB H -0.237677 0.554492 0.440815 0.057 Uiso 1 1 calc R U . . .
C19 C 0.5538(9) 0.4270(5) 0.4648(3) 0.0363(17) Uani 1 1 d . . . . .
H19 H 0.608097 0.391867 0.490602 0.044 Uiso 1 1 calc R U . . .
C35 C 0.0857(9) 0.3647(5) 0.6860(3) 0.0379(15) Uani 1 1 d . . . . .
H35 H -0.018860 0.381063 0.683372 0.045 Uiso 1 1 calc R U . . .
C18 C 0.5717(9) 0.4071(5) 0.4076(3) 0.0398(18) Uani 1 1 d . . . . .
H18 H 0.636024 0.359412 0.396825 0.048 Uiso 1 1 calc R U . . .
C29 C 0.7735(8) 0.5165(5) 0.7457(3) 0.0379(17) Uani 1 1 d . . . . .
H29 H 0.780802 0.508560 0.784275 0.046 Uiso 1 1 calc R U . . .
C2 C 0.2602(8) 0.7011(5) 0.7071(3) 0.0314(15) Uani 1 1 d . . . . .
C36 C 0.1277(9) 0.2921(5) 0.7166(3) 0.0383(17) Uani 1 1 d . . . . .
H36 H 0.051498 0.257476 0.734257 0.046 Uiso 1 1 calc R U . . .
C4 C 0.1676(8) 0.7721(5) 0.6260(3) 0.0331(15) Uani 1 1 d . . . . .
H4 H 0.112553 0.819012 0.609024 0.040 Uiso 1 1 calc R U . . .
C28 C 0.6550(8) 0.4774(5) 0.7168(3) 0.0321(16) Uani 1 1 d . . . . .
H28 H 0.582767 0.441396 0.735518 0.039 Uiso 1 1 calc R U . . .
C24 C 0.6903(11) 0.1868(6) 0.5437(3) 0.048(2) Uani 1 1 d . . . . .
H24 H 0.729761 0.133760 0.528095 0.058 Uiso 1 1 calc R U . . .
C17 C 0.4989(9) 0.4548(6) 0.3692(3) 0.0436(18) Uani 1 1 d . . . . .
H17 H 0.507943 0.438593 0.331739 0.052 Uiso 1 1 calc R U . . .
C3 C 0.1851(9) 0.7706(5) 0.6818(3) 0.0352(16) Uani 1 1 d . . . . .
H3 H 0.145240 0.817916 0.703249 0.042 Uiso 1 1 calc R U . . .
C37 C 0.2813(10) 0.2687(5) 0.7220(3) 0.0397(17) Uani 1 1 d . . . . .
H37 H 0.309900 0.219346 0.743959 0.048 Uiso 1 1 calc R U . . .
C11 C 0.2356(9) 0.6808(5) 0.4201(3) 0.0386(18) Uani 1 1 d . . . . .
C14 C 0.3349(11) 0.5874(6) 0.3468(3) 0.050(2) Uani 1 1 d . . . . .
H14 H 0.343559 0.575580 0.308652 0.059 Uiso 1 1 calc R U . . .
C25 C 0.5354(11) 0.2024(5) 0.5438(3) 0.0431(19) Uani 1 1 d . . . . .
H25 H 0.467883 0.159667 0.528582 0.052 Uiso 1 1 calc R U . . .
C13 C 0.2516(10) 0.6599(6) 0.3629(3) 0.045(2) Uani 1 1 d . . . . .
H13 H 0.204166 0.696537 0.336206 0.054 Uiso 1 1 calc R U . . .
C1 C 0.3387(10) 0.6327(5) 0.7918(3) 0.0398(17) Uani 1 1 d . . . . .
H1A H 0.285809 0.577027 0.783235 0.060 Uiso 1 1 calc R U . . .
H1B H 0.334505 0.643354 0.831425 0.060 Uiso 1 1 calc R U . . .
H1C H 0.445501 0.628525 0.780114 0.060 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P1 2.2176(15) . ?
Pt1 N1 2.032(6) . ?
Pt1 C6 2.064(7) . ?
Pt1 C20 2.101(7) . ?
P1 C33 1.822(7) . ?
P1 C27 1.819(6) . ?
P1 C21 1.815(7) . ?
Cl1S C1S 1.760(9) . ?
Cl2S C1S 1.767(9) . ?
N1 C12 1.357(8) . ?
N1 C8 1.325(9) . ?
C16 C12 1.416(10) . ?
C16 C20 1.448(9) . ?
C16 C15 1.421(9) . ?
C12 C11 1.407(10) . ?
O1 C2 1.378(8) . ?
O1 C1 1.437(9) . ?
C6 C7 1.394(9) . ?
C6 C5 1.448(9) . ?
C20 C19 1.367(10) . ?
C8 C9 1.410(10) . ?
C8 C5 1.460(9) . ?
C15 C17 1.417(12) . ?
C15 C14 1.418(12) . ?
C7 H7 0.9500 . ?
C7 C2 1.400(10) . ?
C33 C34 1.396(10) . ?
C33 C38 1.396(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(10) . ?
C30 C29 1.396(10) . ?
C27 C32 1.394(9) . ?
C27 C28 1.395(9) . ?
C32 H32 0.9500 . ?
C32 C31 1.388(10) . ?
C10 H10 0.9500 . ?
C10 C9 1.389(12) . ?
C10 C11 1.402(12) . ?
C21 C22 1.386(10) . ?
C21 C26 1.401(10) . ?
C31 H31 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.400(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.367(13) . ?
C9 H9 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.387(10) . ?
C26 H26 0.9500 . ?
C26 C25 1.393(10) . ?
C5 C4 1.406(9) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C19 H19 0.9500 . ?
C19 C18 1.433(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.373(11) . ?
C18 H18 0.9500 . ?
C18 C17 1.342(12) . ?
C29 H29 0.9500 . ?
C29 C28 1.386(10) . ?
C2 C3 1.382(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.396(11) . ?
C4 H4 0.9500 . ?
C4 C3 1.370(11) . ?
C28 H28 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.376(12) . ?
C17 H17 0.9500 . ?
C3 H3 0.9500 . ?
C37 H37 0.9500 . ?
C11 C13 1.436(11) . ?
C14 H14 0.9500 . ?
C14 C13 1.370(13) . ?
C25 H25 0.9500 . ?
C13 H13 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 P1 176.10(16) . . ?
N1 Pt1 C6 79.4(2) . . ?
N1 Pt1 C20 80.4(2) . . ?
C6 Pt1 P1 97.79(18) . . ?
C6 Pt1 C20 159.5(3) . . ?
C20 Pt1 P1 102.5(2) . . ?
C33 P1 Pt1 115.0(2) . . ?
C27 P1 Pt1 110.7(2) . . ?
C27 P1 C33 108.5(3) . . ?
C21 P1 Pt1 118.8(2) . . ?
C21 P1 C33 98.4(3) . . ?
C21 P1 C27 104.2(3) . . ?
C12 N1 Pt1 116.7(5) . . ?
C8 N1 Pt1 119.4(5) . . ?
C8 N1 C12 123.7(6) . . ?
C12 C16 C20 117.7(5) . . ?
C12 C16 C15 117.7(6) . . ?
C15 C16 C20 124.5(7) . . ?
N1 C12 C16 115.2(6) . . ?
N1 C12 C11 120.2(7) . . ?
C11 C12 C16 124.5(6) . . ?
C2 O1 C1 117.7(5) . . ?
C7 C6 Pt1 132.2(5) . . ?
C7 C6 C5 115.8(6) . . ?
C5 C6 Pt1 111.9(5) . . ?
C16 C20 Pt1 109.6(5) . . ?
C19 C20 Pt1 136.6(6) . . ?
C19 C20 C16 113.8(6) . . ?
N1 C8 C9 118.7(7) . . ?
N1 C8 C5 113.1(6) . . ?
C9 C8 C5 128.1(7) . . ?
C17 C15 C16 116.6(7) . . ?
C17 C15 C14 125.4(7) . . ?
C14 C15 C16 118.0(7) . . ?
C6 C7 H7 118.8 . . ?
C6 C7 C2 122.3(6) . . ?
C2 C7 H7 118.8 . . ?
C34 C33 P1 120.4(5) . . ?
C38 C33 P1 119.9(5) . . ?
C38 C33 C34 119.0(7) . . ?
C31 C30 H30 119.9 . . ?
C31 C30 C29 120.2(7) . . ?
C29 C30 H30 119.9 . . ?
C32 C27 P1 116.6(5) . . ?
C32 C27 C28 118.7(6) . . ?
C28 C27 P1 124.7(5) . . ?
C27 C32 H32 119.4 . . ?
C31 C32 C27 121.2(6) . . ?
C31 C32 H32 119.4 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.1(7) . . ?
C11 C10 H10 119.4 . . ?
C22 C21 P1 123.5(6) . . ?
C22 C21 C26 119.2(6) . . ?
C26 C21 P1 117.2(5) . . ?
C30 C31 C32 119.4(7) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.4(8) . . ?
C23 C22 H22 120.3 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(7) . . ?
C35 C34 H34 119.7 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(8) . . ?
C24 C23 H23 119.4 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.2(7) . . ?
C10 C9 H9 120.4 . . ?
C33 C38 H38 119.8 . . ?
C37 C38 C33 120.4(7) . . ?
C37 C38 H38 119.8 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0(7) . . ?
C25 C26 H26 120.0 . . ?
C6 C5 C8 116.0(6) . . ?
C4 C5 C6 121.2(6) . . ?
C4 C5 C8 122.9(7) . . ?
Cl1S C1S Cl2S 111.3(4) . . ?
Cl1S C1S H1SA 109.4 . . ?
Cl1S C1S H1SB 109.4 . . ?
Cl2S C1S H1SA 109.4 . . ?
Cl2S C1S H1SB 109.4 . . ?
H1SA C1S H1SB 108.0 . . ?
C20 C19 H19 118.3 . . ?
C20 C19 C18 123.3(7) . . ?
C18 C19 H19 118.3 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(7) . . ?
C36 C35 H35 120.1 . . ?
C19 C18 H18 119.5 . . ?
C17 C18 C19 121.0(8) . . ?
C17 C18 H18 119.5 . . ?
C30 C29 H29 120.1 . . ?
C28 C29 C30 119.8(7) . . ?
C28 C29 H29 120.1 . . ?
O1 C2 C7 124.3(6) . . ?
O1 C2 C3 115.6(6) . . ?
C3 C2 C7 120.1(7) . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.6(7) . . ?
C37 C36 H36 119.7 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 119.9(7) . . ?
C3 C4 H4 120.0 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(7) . . ?
C29 C28 H28 119.7 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.7(8) . . ?
C25 C24 H24 120.2 . . ?
C15 C17 H17 119.7 . . ?
C18 C17 C15 120.7(6) . . ?
C18 C17 H17 119.7 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(6) . . ?
C4 C3 H3 119.7 . . ?
C38 C37 C36 119.5(7) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C12 C11 C13 115.9(8) . . ?
C10 C11 C12 116.9(7) . . ?
C10 C11 C13 127.1(7) . . ?
C15 C14 H14 118.3 . . ?
C13 C14 C15 123.4(7) . . ?
C13 C14 H14 118.3 . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.4(8) . . ?
C24 C25 H25 119.8 . . ?
C11 C13 H13 119.8 . . ?
C14 C13 C11 120.4(7) . . ?
C14 C13 H13 119.8 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 P1 C33 C34 0.9(7) . . . . ?
Pt1 P1 C33 C38 171.6(5) . . . . ?
Pt1 P1 C27 C32 -45.7(6) . . . . ?
Pt1 P1 C27 C28 135.5(5) . . . . ?
Pt1 P1 C21 C22 106.6(6) . . . . ?
Pt1 P1 C21 C26 -71.4(6) . . . . ?
Pt1 N1 C12 C16 -4.7(8) . . . . ?
Pt1 N1 C12 C11 177.5(5) . . . . ?
Pt1 N1 C8 C9 -177.3(5) . . . . ?
Pt1 N1 C8 C5 4.3(8) . . . . ?
Pt1 C6 C7 C2 176.2(5) . . . . ?
Pt1 C6 C5 C8 1.6(8) . . . . ?
Pt1 C6 C5 C4 -177.9(5) . . . . ?
Pt1 C20 C19 C18 177.7(6) . . . . ?
P1 C33 C34 C35 169.3(5) . . . . ?
P1 C33 C38 C37 -169.1(5) . . . . ?
P1 C27 C32 C31 -179.1(6) . . . . ?
P1 C27 C28 C29 179.9(6) . . . . ?
P1 C21 C22 C23 -179.2(6) . . . . ?
P1 C21 C26 C25 179.9(6) . . . . ?
N1 C12 C11 C10 -1.9(11) . . . . ?
N1 C12 C11 C13 179.3(6) . . . . ?
N1 C8 C9 C10 1.9(11) . . . . ?
N1 C8 C5 C6 -3.8(10) . . . . ?
N1 C8 C5 C4 175.7(6) . . . . ?
C16 C12 C11 C10 -179.5(6) . . . . ?
C16 C12 C11 C13 1.7(11) . . . . ?
C16 C20 C19 C18 -3.5(10) . . . . ?
C16 C15 C17 C18 -3.7(10) . . . . ?
C16 C15 C14 C13 1.2(11) . . . . ?
C12 N1 C8 C9 -2.3(10) . . . . ?
C12 N1 C8 C5 179.3(6) . . . . ?
C12 C16 C20 Pt1 4.1(7) . . . . ?
C12 C16 C20 C19 -175.0(6) . . . . ?
C12 C16 C15 C17 178.5(6) . . . . ?
C12 C16 C15 C14 -1.1(9) . . . . ?
C12 C11 C13 C14 -1.6(11) . . . . ?
O1 C2 C3 C4 -177.4(7) . . . . ?
C6 C7 C2 O1 178.2(6) . . . . ?
C6 C7 C2 C3 -0.6(11) . . . . ?
C6 C5 C4 C3 2.3(10) . . . . ?
C20 C16 C12 N1 0.1(9) . . . . ?
C20 C16 C12 C11 177.8(7) . . . . ?
C20 C16 C15 C17 0.4(10) . . . . ?
C20 C16 C15 C14 -179.2(7) . . . . ?
C20 C19 C18 C17 0.5(12) . . . . ?
C8 N1 C12 C16 -179.8(6) . . . . ?
C8 N1 C12 C11 2.3(10) . . . . ?
C8 C5 C4 C3 -177.1(7) . . . . ?
C15 C16 C12 N1 -178.0(6) . . . . ?
C15 C16 C12 C11 -0.3(10) . . . . ?
C15 C16 C20 Pt1 -177.9(5) . . . . ?
C15 C16 C20 C19 3.0(9) . . . . ?
C15 C14 C13 C11 0.3(12) . . . . ?
C7 C6 C5 C8 178.1(6) . . . . ?
C7 C6 C5 C4 -1.4(10) . . . . ?
C7 C2 C3 C4 1.5(11) . . . . ?
C33 P1 C27 C32 -172.7(5) . . . . ?
C33 P1 C27 C28 8.4(7) . . . . ?
C33 P1 C21 C22 -128.8(6) . . . . ?
C33 P1 C21 C26 53.2(6) . . . . ?
C33 C34 C35 C36 -0.3(11) . . . . ?
C33 C38 C37 C36 -0.3(11) . . . . ?
C30 C29 C28 C27 -1.7(11) . . . . ?
C27 P1 C33 C34 125.4(6) . . . . ?
C27 P1 C33 C38 -63.8(6) . . . . ?
C27 P1 C21 C22 -17.1(7) . . . . ?
C27 P1 C21 C26 164.8(5) . . . . ?
C27 C32 C31 C30 -0.3(11) . . . . ?
C32 C27 C28 C29 1.1(10) . . . . ?
C10 C11 C13 C14 179.7(8) . . . . ?
C21 P1 C33 C34 -126.4(6) . . . . ?
C21 P1 C33 C38 44.3(6) . . . . ?
C21 P1 C27 C32 83.2(6) . . . . ?
C21 P1 C27 C28 -95.7(6) . . . . ?
C21 C22 C23 C24 0.3(12) . . . . ?
C21 C26 C25 C24 -1.4(12) . . . . ?
C31 C30 C29 C28 1.3(11) . . . . ?
C22 C21 C26 C25 1.7(11) . . . . ?
C22 C23 C24 C25 0.0(13) . . . . ?
C34 C33 C38 C37 1.8(10) . . . . ?
C34 C35 C36 C37 1.8(12) . . . . ?
C23 C24 C25 C26 0.5(13) . . . . ?
C9 C8 C5 C6 178.1(7) . . . . ?
C9 C8 C5 C4 -2.5(12) . . . . ?
C9 C10 C11 C12 1.6(11) . . . . ?
C9 C10 C11 C13 -179.8(8) . . . . ?
C38 C33 C34 C35 -1.5(10) . . . . ?
C26 C21 C22 C23 -1.2(11) . . . . ?
C5 C6 C7 C2 0.5(10) . . . . ?
C5 C8 C9 C10 179.9(7) . . . . ?
C5 C4 C3 C2 -2.3(11) . . . . ?
C19 C18 C17 C15 3.4(12) . . . . ?
C35 C36 C37 C38 -1.5(12) . . . . ?
C29 C30 C31 C32 -0.3(11) . . . . ?
C28 C27 C32 C31 -0.1(10) . . . . ?
C17 C15 C14 C13 -178.4(7) . . . . ?
C11 C10 C9 C8 -1.6(11) . . . . ?
C14 C15 C17 C18 175.9(7) . . . . ?
C1 O1 C2 C7 -0.6(10) . . . . ?
C1 O1 C2 C3 178.3(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.748(12)
2 0.252(12)



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_kmf2069_2_a
_database_code_depnum_ccdc_archive 'CCDC 2453729'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Bacon'
;Boston University
United States of America
;
#Added by publCIF

_audit_update_record             
;
2025-05-23 deposited with the CCDC.	2025-10-10 downloaded from the CCDC.
;
_publcif_datablock.id            {49cc98df-2db3-4b9d-843b-705a435719d1}


_diffrn_radiation_monochromator  'HELIOS Cu'

_audit_creation_date             2024-08-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H25 F3 N P Pt, C H2 Cl2'
_chemical_formula_sum            'C39 H27 Cl2 F3 N P Pt'
_chemical_formula_weight         863.57
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.2829(5)
_cell_length_b                   13.3536(7)
_cell_length_c                   13.8469(7)
_cell_angle_alpha                81.0940(10)
_cell_angle_beta                 89.2050(10)
_cell_angle_gamma                69.8010(10)
_cell_volume                     1590.03(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      72.084
_cell_measurement_theta_min      3.233
_shelx_estimated_absorpt_T_max   0.339
_shelx_estimated_absorpt_T_min   0.188
_exptl_absorpt_coefficient_mu    10.685
_exptl_absorpt_correction_T_max  0.0680
_exptl_absorpt_correction_T_min  0.0023
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1348 before and 0.0988 after correction.
The Ratio of minimum to maximum transmission is 0.0338.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.129
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            85436
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.096
_diffrn_reflns_theta_min         3.233
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6202
_reflns_number_total             6202
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX5 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.984
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0206
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0221P)²+3.7962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0519
_refine_special_details          ?

# start Validation Reply Form
_vrf_PLAT213_kmf2069_2_a         
;
PROBLEM: Atom F3              has ADP max/min Ratio .....        3.5 prolat
RESPONSE: The ellipsoid is prolate along the direction corresponding to rotation
 of the CF3 group around the C1-C2 axis, as would be expected for a CF3 group
 with slight freedom of rotation in the solid state.
;
_vrf_PLAT242_kmf2069_2_a         
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C1 Check 
RESPONSE: See the response for PLAT213 above. The CF3 flourines have larger Ueq
 values than C1 due to the slight rotation freedom of the CF3 group.
;
_vrf_PLAT911_kmf2069_2_a         
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         32 Report
RESPONSE: Most of the missing reflections are attributable to geometric
 limiations due to the use of low-temperature-safe data collection runs
 protecting the automated goniometer head from exposure to the cold stream. 
;
# end Validation Reply Form

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
2.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C31(H31), C14(H14), C32(H32), C13(H13), C38(H38), C10(H10),
 C30(H30), C22(H22), C7(H7), C34(H34), C9(H9), C25(H25), C29(H29), C26(H26),
 C24(H24), C19(H19), C3(H3), C18(H18), C37(H37), C17(H17), C4(H4), C23(H23),
 C36(H36), C35(H35)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.35480(2) 0.21265(2) 0.30495(2) 0.00779(4) Uani 1 1 d . . . . .
P1 P 0.39488(7) 0.33883(5) 0.19345(5) 0.00919(13) Uani 1 1 d . . . . .
Cl2S Cl -0.16102(9) 0.48458(6) 0.42213(6) 0.02782(16) Uani 1 1 d . . . . .
Cl1S Cl -0.06759(9) 0.24938(6) 0.46665(7) 0.02983(17) Uani 1 1 d . . . . .
F1 F 0.1142(3) 0.11337(19) -0.06450(14) 0.0399(5) Uani 1 1 d . . . . .
F2 F 0.3568(3) 0.0496(2) -0.06591(14) 0.0409(5) Uani 1 1 d . . . . .
N1 N 0.3110(3) 0.10802(18) 0.41202(16) 0.0110(4) Uani 1 1 d . . . . .
F3 F 0.2277(4) -0.05670(18) -0.04621(15) 0.0523(7) Uani 1 1 d . . . . .
C27 C 0.2875(3) 0.4802(2) 0.2043(2) 0.0117(5) Uani 1 1 d . . . . .
C28 C 0.2096(3) 0.5071(2) 0.2886(2) 0.0151(5) Uani 1 1 d . . . . .
H28 H 0.213782 0.451937 0.341940 0.018 Uiso 1 1 calc R U . . .
C12 C 0.3322(3) 0.1198(2) 0.50537(19) 0.0112(5) Uani 1 1 d . . . . .
C31 C 0.1968(3) 0.6693(2) 0.1332(2) 0.0158(6) Uani 1 1 d . . . . .
H31 H 0.192548 0.724652 0.080009 0.019 Uiso 1 1 calc R U . . .
C16 C 0.3942(3) 0.2024(2) 0.51526(19) 0.0112(5) Uani 1 1 d . . . . .
C14 C 0.3940(3) 0.1472(2) 0.6922(2) 0.0163(6) Uani 1 1 d . . . . .
H14 H 0.415533 0.156214 0.756558 0.020 Uiso 1 1 calc R U . . .
C32 C 0.2808(3) 0.5623(2) 0.1267(2) 0.0135(5) Uani 1 1 d . . . . .
H32 H 0.334109 0.544837 0.069073 0.016 Uiso 1 1 calc R U . . .
C15 C 0.4295(3) 0.2140(2) 0.6103(2) 0.0139(5) Uani 1 1 d . . . . .
C33 C 0.5967(3) 0.3249(2) 0.19363(18) 0.0105(5) Uani 1 1 d . . . . .
C6 C 0.2903(3) 0.1124(2) 0.2238(2) 0.0111(5) Uani 1 1 d . . . . .
C13 C 0.3309(3) 0.0718(2) 0.6810(2) 0.0166(6) Uani 1 1 d . . . . .
H13 H 0.307276 0.030382 0.737096 0.020 Uiso 1 1 calc R U . . .
C38 C 0.7029(3) 0.2202(2) 0.1972(2) 0.0154(6) Uani 1 1 d . . . . .
H38 H 0.667358 0.160959 0.201402 0.018 Uiso 1 1 calc R U . . .
C10 C 0.2414(3) -0.0251(2) 0.5633(2) 0.0168(6) Uani 1 1 d . . . . .
H10 H 0.216063 -0.070891 0.615134 0.020 Uiso 1 1 calc R U . . .
C30 C 0.1185(3) 0.6958(2) 0.2174(2) 0.0178(6) Uani 1 1 d . . . . .
H30 H 0.060643 0.768998 0.221662 0.021 Uiso 1 1 calc R U . . .
C22 C 0.4596(3) 0.3014(2) -0.0011(2) 0.0152(5) Uani 1 1 d . . . . .
H22 H 0.565343 0.278982 0.018048 0.018 Uiso 1 1 calc R U . . .
C7 C 0.2895(3) 0.1072(2) 0.1240(2) 0.0129(5) Uani 1 1 d . . . . .
H7 H 0.320130 0.157333 0.079851 0.015 Uiso 1 1 calc R U . . .
C34 C 0.6501(3) 0.4110(2) 0.1899(2) 0.0180(6) Uani 1 1 d . . . . .
H34 H 0.579317 0.482583 0.187310 0.022 Uiso 1 1 calc R U . . .
C11 C 0.2994(3) 0.0538(2) 0.5848(2) 0.0137(5) Uani 1 1 d . . . . .
C21 C 0.3482(3) 0.3401(2) 0.06546(19) 0.0115(5) Uani 1 1 d . . . . .
C8 C 0.2575(3) 0.0320(2) 0.3910(2) 0.0115(5) Uani 1 1 d . . . . .
C20 C 0.4229(3) 0.2633(2) 0.42701(19) 0.0117(5) Uani 1 1 d . . . . .
C9 C 0.2212(3) -0.0366(2) 0.4677(2) 0.0151(5) Uani 1 1 d . . . . .
H9 H 0.182972 -0.090497 0.453695 0.018 Uiso 1 1 calc R U . . .
C25 C 0.1517(3) 0.3668(2) -0.0582(2) 0.0183(6) Uani 1 1 d . . . . .
H25 H 0.046228 0.389327 -0.077880 0.022 Uiso 1 1 calc R U . . .
C29 C 0.1255(3) 0.6148(2) 0.2951(2) 0.0186(6) Uani 1 1 d . . . . .
H29 H 0.072972 0.632721 0.352831 0.022 Uiso 1 1 calc R U . . .
C26 C 0.1929(3) 0.3737(2) 0.0354(2) 0.0150(5) Uani 1 1 d . . . . .
H26 H 0.115497 0.401468 0.079630 0.018 Uiso 1 1 calc R U . . .
C24 C 0.2640(4) 0.3271(2) -0.1237(2) 0.0189(6) Uani 1 1 d . . . . .
H24 H 0.235218 0.321882 -0.187845 0.023 Uiso 1 1 calc R U . . .
C19 C 0.4962(3) 0.3346(2) 0.4413(2) 0.0130(5) Uani 1 1 d . . . . .
H19 H 0.520383 0.376608 0.385913 0.016 Uiso 1 1 calc R U . . .
C3 C 0.2021(3) -0.0463(2) 0.1487(2) 0.0160(6) Uani 1 1 d . . . . .
H3 H 0.171327 -0.097990 0.122805 0.019 Uiso 1 1 calc R U . . .
C18 C 0.5362(3) 0.3468(2) 0.5360(2) 0.0154(5) Uani 1 1 d . . . . .
H18 H 0.587744 0.395930 0.542226 0.019 Uiso 1 1 calc R U . . .
C37 C 0.8583(3) 0.2017(2) 0.1949(2) 0.0191(6) Uani 1 1 d . . . . .
H37 H 0.929150 0.130564 0.195069 0.023 Uiso 1 1 calc R U . . .
C17 C 0.5025(3) 0.2895(2) 0.6191(2) 0.0154(6) Uani 1 1 d . . . . .
H17 H 0.528006 0.300461 0.681885 0.019 Uiso 1 1 calc R U . . .
C4 C 0.2048(3) -0.0458(2) 0.2485(2) 0.0148(5) Uani 1 1 d . . . . .
H4 H 0.177551 -0.098135 0.291986 0.018 Uiso 1 1 calc R U . . .
C23 C 0.4174(4) 0.2952(2) -0.0955(2) 0.0188(6) Uani 1 1 d . . . . .
H23 H 0.494171 0.268962 -0.140508 0.023 Uiso 1 1 calc R U . . .
C2 C 0.2449(3) 0.0300(2) 0.0873(2) 0.0146(5) Uani 1 1 d . . . . .
C5 C 0.2479(3) 0.0318(2) 0.28493(19) 0.0107(5) Uani 1 1 d . . . . .
C36 C 0.9112(3) 0.2880(3) 0.1922(2) 0.0207(6) Uani 1 1 d . . . . .
H36 H 1.018289 0.275536 0.191787 0.025 Uiso 1 1 calc R U . . .
C35 C 0.8074(3) 0.3918(3) 0.1901(2) 0.0228(6) Uani 1 1 d . . . . .
H35 H 0.843750 0.450380 0.188711 0.027 Uiso 1 1 calc R U . . .
C1 C 0.2380(4) 0.0331(2) -0.0213(2) 0.0190(6) Uani 1 1 d . . . . .
C1S C -0.0073(4) 0.3602(2) 0.4264(3) 0.0229(6) Uani 1 1 d . . . . .
H1SA H 0.034168 0.354442 0.360465 0.027 Uiso 1 1 calc R U . . .
H1SB H 0.075962 0.358195 0.471379 0.027 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P1 2.2299(7) . ?
Pt1 N1 2.012(2) . ?
Pt1 C6 2.109(3) . ?
Pt1 C20 2.096(3) . ?
P1 C27 1.834(3) . ?
P1 C33 1.817(3) . ?
P1 C21 1.826(3) . ?
Cl2S C1S 1.770(3) . ?
Cl1S C1S 1.767(3) . ?
F1 C1 1.340(4) . ?
F2 C1 1.325(4) . ?
N1 C12 1.351(3) . ?
N1 C8 1.343(3) . ?
F3 C1 1.331(3) . ?
C27 C28 1.393(4) . ?
C27 C32 1.398(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.396(4) . ?
C12 C16 1.434(4) . ?
C12 C11 1.398(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(4) . ?
C31 C30 1.393(4) . ?
C16 C15 1.405(4) . ?
C16 C20 1.435(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.440(4) . ?
C14 C13 1.357(4) . ?
C32 H32 0.9500 . ?
C15 C17 1.414(4) . ?
C33 C38 1.399(4) . ?
C33 C34 1.395(4) . ?
C6 C7 1.395(4) . ?
C6 C5 1.425(4) . ?
C13 H13 0.9500 . ?
C13 C11 1.441(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.378(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.408(4) . ?
C10 C9 1.378(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.386(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.392(4) . ?
C22 C23 1.393(4) . ?
C7 H7 0.9500 . ?
C7 C2 1.399(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.393(4) . ?
C21 C26 1.402(4) . ?
C8 C9 1.409(4) . ?
C8 C5 1.473(4) . ?
C20 C19 1.385(4) . ?
C9 H9 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.382(4) . ?
C25 C24 1.389(4) . ?
C29 H29 0.9500 . ?
C26 H26 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.381(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.415(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(4) . ?
C3 C2 1.386(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.376(4) . ?
C37 H37 0.9500 . ?
C37 C36 1.395(4) . ?
C17 H17 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.393(4) . ?
C23 H23 0.9500 . ?
C2 C1 1.499(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.385(4) . ?
C35 H35 0.9500 . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 P1 175.46(6) . . ?
N1 Pt1 C6 78.39(10) . . ?
N1 Pt1 C20 80.48(10) . . ?
C6 Pt1 P1 105.16(7) . . ?
C20 Pt1 P1 96.21(8) . . ?
C20 Pt1 C6 158.24(11) . . ?
C27 P1 Pt1 116.88(9) . . ?
C33 P1 Pt1 110.96(9) . . ?
C33 P1 C27 106.29(12) . . ?
C33 P1 C21 103.51(12) . . ?
C21 P1 Pt1 117.61(9) . . ?
C21 P1 C27 100.06(12) . . ?
C12 N1 Pt1 117.46(18) . . ?
C8 N1 Pt1 120.98(18) . . ?
C8 N1 C12 121.5(2) . . ?
C28 C27 P1 120.9(2) . . ?
C28 C27 C32 119.2(2) . . ?
C32 C27 P1 119.9(2) . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.3(3) . . ?
C29 C28 H28 119.8 . . ?
N1 C12 C16 114.5(2) . . ?
N1 C12 C11 121.8(2) . . ?
C11 C12 C16 123.6(2) . . ?
C32 C31 H31 119.9 . . ?
C32 C31 C30 120.2(3) . . ?
C30 C31 H31 119.9 . . ?
C12 C16 C20 117.4(2) . . ?
C15 C16 C12 117.7(2) . . ?
C15 C16 C20 124.9(3) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C13 C14 C15 122.4(3) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 C27 120.4(3) . . ?
C31 C32 H32 119.8 . . ?
C16 C15 C14 118.7(3) . . ?
C16 C15 C17 117.3(3) . . ?
C17 C15 C14 124.0(3) . . ?
C38 C33 P1 116.6(2) . . ?
C34 C33 P1 124.2(2) . . ?
C34 C33 C38 119.1(3) . . ?
C7 C6 Pt1 132.3(2) . . ?
C7 C6 C5 115.3(2) . . ?
C5 C6 Pt1 112.33(19) . . ?
C14 C13 H13 119.7 . . ?
C14 C13 C11 120.6(3) . . ?
C11 C13 H13 119.7 . . ?
C33 C38 H38 119.5 . . ?
C37 C38 C33 120.9(3) . . ?
C37 C38 H38 119.5 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(3) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 H30 120.1 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C2 121.7(3) . . ?
C2 C7 H7 119.2 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C12 C11 C13 116.8(3) . . ?
C12 C11 C10 117.0(3) . . ?
C10 C11 C13 126.2(3) . . ?
C22 C21 P1 122.8(2) . . ?
C22 C21 C26 118.8(3) . . ?
C26 C21 P1 118.2(2) . . ?
N1 C8 C9 119.5(2) . . ?
N1 C8 C5 112.2(2) . . ?
C9 C8 C5 128.3(2) . . ?
C16 C20 Pt1 109.98(18) . . ?
C19 C20 Pt1 135.3(2) . . ?
C19 C20 C16 114.6(2) . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C26 C25 H25 119.8 . . ?
C26 C25 C24 120.3(3) . . ?
C24 C25 H25 119.8 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C25 C24 H24 120.1 . . ?
C23 C24 C25 119.9(3) . . ?
C23 C24 H24 120.1 . . ?
C20 C19 H19 119.0 . . ?
C20 C19 C18 122.0(3) . . ?
C18 C19 H19 119.0 . . ?
C4 C3 H3 120.6 . . ?
C4 C3 C2 118.8(3) . . ?
C2 C3 H3 120.6 . . ?
C19 C18 H18 119.1 . . ?
C17 C18 C19 121.8(3) . . ?
C17 C18 H18 119.1 . . ?
C38 C37 H37 120.2 . . ?
C38 C37 C36 119.7(3) . . ?
C36 C37 H37 120.2 . . ?
C15 C17 H17 120.3 . . ?
C18 C17 C15 119.4(3) . . ?
C18 C17 H17 120.3 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C7 C2 C1 118.8(3) . . ?
C3 C2 C7 121.4(3) . . ?
C3 C2 C1 119.7(3) . . ?
C6 C5 C8 116.0(2) . . ?
C4 C5 C6 123.0(2) . . ?
C4 C5 C8 121.0(2) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 C37 120.0(3) . . ?
C35 C36 H36 120.0 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
F1 C1 C2 111.9(2) . . ?
F2 C1 F1 105.1(3) . . ?
F2 C1 F3 107.2(3) . . ?
F2 C1 C2 113.8(2) . . ?
F3 C1 F1 105.3(3) . . ?
F3 C1 C2 113.0(3) . . ?
Cl2S C1S H1SA 109.4 . . ?
Cl2S C1S H1SB 109.4 . . ?
Cl1S C1S Cl2S 111.36(17) . . ?
Cl1S C1S H1SA 109.4 . . ?
Cl1S C1S H1SB 109.4 . . ?
H1SA C1S H1SB 108.0 . . ?

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
Pt1 P1 C27 C28 12.6(3) . . . . ?
Pt1 P1 C27 C32 -166.29(19) . . . . ?
Pt1 P1 C33 C38 44.8(2) . . . . ?
Pt1 P1 C33 C34 -135.5(2) . . . . ?
Pt1 P1 C21 C22 -103.7(2) . . . . ?
Pt1 P1 C21 C26 71.2(2) . . . . ?
Pt1 N1 C12 C16 -4.1(3) . . . . ?
Pt1 N1 C12 C11 177.5(2) . . . . ?
Pt1 N1 C8 C9 -177.01(19) . . . . ?
Pt1 N1 C8 C5 4.1(3) . . . . ?
Pt1 C6 C7 C2 178.1(2) . . . . ?
Pt1 C6 C5 C8 -0.5(3) . . . . ?
Pt1 C6 C5 C4 -178.2(2) . . . . ?
Pt1 C20 C19 C18 -175.8(2) . . . . ?
P1 C27 C28 C29 -178.6(2) . . . . ?
P1 C27 C32 C31 178.4(2) . . . . ?
P1 C33 C38 C37 178.1(2) . . . . ?
P1 C33 C34 C35 -179.8(2) . . . . ?
P1 C21 C26 C25 -174.1(2) . . . . ?
N1 C12 C16 C15 -175.6(2) . . . . ?
N1 C12 C16 C20 1.3(3) . . . . ?
N1 C12 C11 C13 178.2(2) . . . . ?
N1 C12 C11 C10 -0.6(4) . . . . ?
N1 C8 C9 C10 -0.2(4) . . . . ?
N1 C8 C5 C6 -2.1(3) . . . . ?
N1 C8 C5 C4 175.6(2) . . . . ?
C27 P1 C33 C38 172.9(2) . . . . ?
C27 P1 C33 C34 -7.4(3) . . . . ?
C27 P1 C21 C22 128.6(2) . . . . ?
C27 P1 C21 C26 -56.5(2) . . . . ?
C27 C28 C29 C30 0.2(4) . . . . ?
C28 C27 C32 C31 -0.5(4) . . . . ?
C12 N1 C8 C9 0.6(4) . . . . ?
C12 N1 C8 C5 -178.3(2) . . . . ?
C12 C16 C15 C14 -3.4(4) . . . . ?
C12 C16 C15 C17 174.8(2) . . . . ?
C12 C16 C20 Pt1 1.9(3) . . . . ?
C12 C16 C20 C19 -174.1(2) . . . . ?
C31 C30 C29 C28 -0.5(4) . . . . ?
C16 C12 C11 C13 0.0(4) . . . . ?
C16 C12 C11 C10 -178.9(3) . . . . ?
C16 C15 C17 C18 -0.4(4) . . . . ?
C16 C20 C19 C18 -1.1(4) . . . . ?
C14 C15 C17 C18 177.7(3) . . . . ?
C14 C13 C11 C12 -2.0(4) . . . . ?
C14 C13 C11 C10 176.7(3) . . . . ?
C32 C27 C28 C29 0.3(4) . . . . ?
C32 C31 C30 C29 0.3(4) . . . . ?
C15 C16 C20 Pt1 178.5(2) . . . . ?
C15 C16 C20 C19 2.5(4) . . . . ?
C15 C14 C13 C11 1.3(4) . . . . ?
C33 P1 C27 C28 -111.9(2) . . . . ?
C33 P1 C27 C32 69.2(2) . . . . ?
C33 P1 C21 C22 19.0(3) . . . . ?
C33 P1 C21 C26 -166.1(2) . . . . ?
C33 C38 C37 C36 2.2(5) . . . . ?
C33 C34 C35 C36 1.1(5) . . . . ?
C6 C7 C2 C3 -1.2(4) . . . . ?
C6 C7 C2 C1 176.5(3) . . . . ?
C13 C14 C15 C16 1.5(4) . . . . ?
C13 C14 C15 C17 -176.6(3) . . . . ?
C38 C33 C34 C35 -0.1(4) . . . . ?
C38 C37 C36 C35 -1.2(5) . . . . ?
C30 C31 C32 C27 0.2(4) . . . . ?
C22 C21 C26 C25 1.0(4) . . . . ?
C7 C6 C5 C8 176.3(2) . . . . ?
C7 C6 C5 C4 -1.4(4) . . . . ?
C7 C2 C1 F1 -75.4(3) . . . . ?
C7 C2 C1 F2 43.5(4) . . . . ?
C7 C2 C1 F3 166.0(3) . . . . ?
C34 C33 C38 C37 -1.5(4) . . . . ?
C11 C12 C16 C15 2.8(4) . . . . ?
C11 C12 C16 C20 179.7(2) . . . . ?
C11 C10 C9 C8 -0.6(4) . . . . ?
C21 P1 C27 C28 140.7(2) . . . . ?
C21 P1 C27 C32 -38.1(2) . . . . ?
C21 P1 C33 C38 -82.2(2) . . . . ?
C21 P1 C33 C34 97.5(3) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C8 N1 C12 C16 178.2(2) . . . . ?
C8 N1 C12 C11 -0.2(4) . . . . ?
C20 C16 C15 C14 180.0(2) . . . . ?
C20 C16 C15 C17 -1.8(4) . . . . ?
C20 C19 C18 C17 -0.9(4) . . . . ?
C9 C10 C11 C12 1.0(4) . . . . ?
C9 C10 C11 C13 -177.7(3) . . . . ?
C9 C8 C5 C6 179.1(3) . . . . ?
C9 C8 C5 C4 -3.1(4) . . . . ?
C25 C24 C23 C22 0.9(4) . . . . ?
C26 C25 C24 C23 -0.5(4) . . . . ?
C24 C25 C26 C21 -0.4(4) . . . . ?
C19 C18 C17 C15 1.7(4) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C3 C4 C5 C8 -177.7(3) . . . . ?
C3 C2 C1 F1 102.3(3) . . . . ?
C3 C2 C1 F2 -138.8(3) . . . . ?
C3 C2 C1 F3 -16.2(4) . . . . ?
C37 C36 C35 C34 -0.5(5) . . . . ?
C4 C3 C2 C7 -0.4(4) . . . . ?
C4 C3 C2 C1 -178.1(3) . . . . ?
C23 C22 C21 P1 174.2(2) . . . . ?
C23 C22 C21 C26 -0.7(4) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C5 C6 C7 C2 2.1(4) . . . . ?
C5 C8 C9 C10 178.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_kmf2122_b
_database_code_depnum_ccdc_archive 'CCDC 2453727'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Bacon'
;Boston University
United States of America
;
#Added by publCIF



_audit_update_record             
;
2025-05-23 deposited with the CCDC.	2025-10-10 downloaded from the CCDC.
;
_publcif_datablock.id            {96a7afbd-d4f2-4dcc-aa34-de3332921718}
#Added by publCIF
_diffrn_radiation_monochromator  'HELIOS Cu'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H40 Au F3 N P2 Pt, C F3 O3 S, H2 O'
_chemical_formula_sum            'C57 H42 Au F6 N O4 P2 Pt S'
_chemical_formula_weight         1404.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.1086(4)
_cell_length_b                   14.1393(4)
_cell_length_c                   14.9467(5)
_cell_angle_alpha                68.5260(10)
_cell_angle_beta                 89.4570(10)
_cell_angle_gamma                79.8590(10)
_cell_volume                     2533.16(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      72.031
_cell_measurement_theta_min      3.183
_shelx_estimated_absorpt_T_max   0.664
_shelx_estimated_absorpt_T_min   0.220
_exptl_absorpt_coefficient_mu    12.045
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1031 before and 0.0609 after correction.
The Ratio of minimum to maximum transmission is 0.6948.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.037
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            97582
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.063
_diffrn_reflns_theta_min         3.183
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9035
_reflns_number_total             9428
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX5 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.862
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         9428
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0193
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0194P)²+5.1811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0471
_refine_special_details          ?

# start Validation Reply Form
_vrf_PLAT029_kmf2122_b           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.967 Why?  
RESPONSE: The use of low-temperature-safe data collection runs to protect the
 automated goniometer head from exposure to the cold stream often results in
 a slightly low measured fraction for triclinic crystals on our instrument.
;
_vrf_PLAT244_kmf2122_b           
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of         S1 Check 
RESPONSE: The SO3 oxygen atoms have larger Ueq values than S1 due to slight
 rotational freedom of the SO3 group. The CF3 flourines also have larger Ueq
 values than C1I due to the slight rotational freedom of the CF3 group.
;
_vrf_PLAT911_kmf2122_b           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        306 Report
RESPONSE: Most of the missing reflections are attributable to geometric
 limiations due to the use of low-temperature-safe data collection runs
 protecting the automated goniometer head from exposure to the cold stream. 
;
# end Validation Reply Form

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O1W-H1WB = O1W-H1WA
 0.957 with sigma of 0.02
 H1WB-H1WA
 1.58 with sigma of 0.04
 O1W-H1WA \\sim O1W-H1WB
 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C52(H52), C7(H7), C4(H4), C24(H24), C50(H50), C35(H35), C3(H3),
 C28(H28), C53(H53), C9(H9), C56(H56), C40(H40), C26(H26), C37(H37), C38(H38),
 C46(H46), C19(H19), C25(H25), C10(H10), C36(H36), C23(H23), C17(H17), C44(H44),
  C13(H13), C54(H54), C18(H18), C49(H49), C41(H41), C14(H14), C55(H55),
 C29(H29), C42(H42), C32(H32), C22(H22), C48(H48), C43(H43), C47(H47), C30(H30),
  C31(H31)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.28980(2) 0.58443(2) 0.79500(2) 0.01394(4) Uani 1 1 d . . . . .
Au1 Au 0.40982(2) 0.70107(2) 0.66303(2) 0.01558(4) Uani 1 1 d . . . . .
P1 P 0.15442(5) 0.71689(5) 0.73958(5) 0.01463(13) Uani 1 1 d . . . . .
P2 P 0.45334(5) 0.75414(5) 0.50923(5) 0.01494(13) Uani 1 1 d . . . . .
S1 S 0.69727(7) 0.98343(6) 0.93725(6) 0.03295(18) Uani 1 1 d . . . . .
F3 F -0.10491(14) 0.45302(17) 0.78444(15) 0.0406(5) Uani 1 1 d . . . . .
F2 F -0.05715(16) 0.44255(19) 0.65206(15) 0.0486(6) Uani 1 1 d . . . . .
F1 F -0.07118(17) 0.30518(16) 0.7701(2) 0.0586(7) Uani 1 1 d . . . . .
N1 N 0.40520(17) 0.45879(17) 0.84530(15) 0.0164(5) Uani 1 1 d . . . . .
O2I O 0.69041(19) 0.88579(19) 0.93185(19) 0.0417(6) Uani 1 1 d . . . . .
F1I F 0.8478(2) 1.0025(2) 0.81873(19) 0.0739(8) Uani 1 1 d . . . . .
F2I F 0.8461(2) 1.0914(2) 0.9079(2) 0.0713(8) Uani 1 1 d . . . . .
C6 C 0.2118(2) 0.4695(2) 0.79680(19) 0.0179(6) Uani 1 1 d . . . . .
C34 C 0.1473(2) 0.6808(2) 0.5684(2) 0.0179(6) Uani 1 1 d . . . . .
H34 H 0.194482 0.618400 0.601959 0.021 Uiso 1 1 calc R U . . .
F3I F 0.8992(2) 0.9269(2) 0.9675(2) 0.0751(8) Uani 1 1 d . . . . .
C21 C 0.0458(2) 0.6944(2) 0.81692(19) 0.0162(5) Uani 1 1 d . . . . .
C20 C 0.4142(2) 0.6552(2) 0.82273(19) 0.0186(6) Uani 1 1 d . . . . .
O3I O 0.6350(2) 1.0718(2) 0.8656(2) 0.0526(7) Uani 1 1 d . . . . .
C33 C 0.1089(2) 0.7472(2) 0.61551(19) 0.0164(5) Uani 1 1 d . . . . .
O1I O 0.6946(3) 0.9854(3) 1.0328(2) 0.0599(8) Uani 1 1 d . . . . .
C12 C 0.4988(2) 0.4722(2) 0.87105(19) 0.0198(6) Uani 1 1 d . . . . .
C52 C 0.3868(2) 0.5872(2) 0.4894(2) 0.0209(6) Uani 1 1 d . . . . .
H52 H 0.404592 0.553481 0.556510 0.025 Uiso 1 1 calc R U . . .
C5 C 0.2770(2) 0.3696(2) 0.82844(19) 0.0185(6) Uani 1 1 d . . . . .
C8 C 0.3858(2) 0.3663(2) 0.85479(19) 0.0201(6) Uani 1 1 d . . . . .
C7 C 0.1089(2) 0.4728(2) 0.77193(19) 0.0185(6) Uani 1 1 d . . . . .
H7 H 0.062512 0.537534 0.749290 0.022 Uiso 1 1 calc R U . . .
C45 C 0.4042(2) 0.8900(2) 0.44183(19) 0.0174(5) Uani 1 1 d . . . . .
C16 C 0.5042(2) 0.5749(2) 0.86211(19) 0.0200(6) Uani 1 1 d . . . . .
C4 C 0.2397(2) 0.2804(2) 0.8370(2) 0.0223(6) Uani 1 1 d . . . . .
H4 H 0.285034 0.215137 0.859354 0.027 Uiso 1 1 calc R U . . .
C24 C -0.1043(2) 0.6801(3) 0.9515(2) 0.0292(7) Uani 1 1 d . . . . .
H24 H -0.155375 0.676400 0.997614 0.035 Uiso 1 1 calc R U . . .
C50 C 0.4688(2) 0.9617(2) 0.4103(2) 0.0238(6) Uani 1 1 d . . . . .
H50 H 0.541937 0.940166 0.421871 0.029 Uiso 1 1 calc R U . . .
C27 C 0.1731(2) 0.8426(2) 0.7377(2) 0.0197(6) Uani 1 1 d . . . . .
C15 C 0.5962(2) 0.5925(2) 0.8967(2) 0.0240(6) Uani 1 1 d . . . . .
C39 C 0.5936(2) 0.7320(2) 0.5033(2) 0.0187(6) Uani 1 1 d . . . . .
C35 C 0.1167(2) 0.7056(2) 0.4720(2) 0.0225(6) Uani 1 1 d . . . . .
H35 H 0.143231 0.660153 0.440192 0.027 Uiso 1 1 calc R U . . .
C3 C 0.1359(2) 0.2874(2) 0.8127(2) 0.0239(6) Uani 1 1 d . . . . .
H3 H 0.109458 0.227079 0.818913 0.029 Uiso 1 1 calc R U . . .
C28 C 0.2207(2) 0.9068(2) 0.6615(2) 0.0228(6) Uani 1 1 d . . . . .
H28 H 0.238467 0.887467 0.608027 0.027 Uiso 1 1 calc R U . . .
C53 C 0.3460(2) 0.5359(2) 0.4391(2) 0.0262(7) Uani 1 1 d . . . . .
H53 H 0.336824 0.466635 0.471714 0.031 Uiso 1 1 calc R U . . .
C11 C 0.5812(2) 0.3884(2) 0.9087(2) 0.0232(6) Uani 1 1 d . . . . .
C9 C 0.4670(2) 0.2789(2) 0.8897(2) 0.0236(6) Uani 1 1 d . . . . .
H9 H 0.455500 0.212703 0.894632 0.028 Uiso 1 1 calc R U . . .
C2 C 0.0718(2) 0.3835(2) 0.7793(2) 0.0212(6) Uani 1 1 d . . . . .
C56 C 0.3737(2) 0.7379(2) 0.3431(2) 0.0232(6) Uani 1 1 d . . . . .
H56 H 0.383238 0.806947 0.309988 0.028 Uiso 1 1 calc R U . . .
C51 C 0.4018(2) 0.6887(2) 0.4413(2) 0.0178(6) Uani 1 1 d . . . . .
C40 C 0.6557(2) 0.6999(2) 0.5875(2) 0.0218(6) Uani 1 1 d . . . . .
H40 H 0.624669 0.694225 0.646489 0.026 Uiso 1 1 calc R U . . .
C26 C 0.0696(2) 0.6312(3) 0.9124(2) 0.0276(7) Uani 1 1 d . . . . .
H26 H 0.137700 0.592082 0.932271 0.033 Uiso 1 1 calc R U . . .
C37 C 0.0090(2) 0.8631(2) 0.4690(2) 0.0241(6) Uani 1 1 d . . . . .
H37 H -0.038707 0.925089 0.435327 0.029 Uiso 1 1 calc R U . . .
C38 C 0.0400(2) 0.8390(2) 0.5646(2) 0.0200(6) Uani 1 1 d . . . . .
H38 H 0.014199 0.885389 0.595774 0.024 Uiso 1 1 calc R U . . .
C46 C 0.2972(2) 0.9220(2) 0.4244(2) 0.0249(6) Uani 1 1 d . . . . .
H46 H 0.252577 0.872997 0.446014 0.030 Uiso 1 1 calc R U . . .
C19 C 0.4211(2) 0.7513(2) 0.82691(19) 0.0207(6) Uani 1 1 d . . . . .
H19 H 0.363096 0.806350 0.804276 0.025 Uiso 1 1 calc R U . . .
C25 C -0.0055(3) 0.6243(3) 0.9796(2) 0.0336(8) Uani 1 1 d . . . . .
H25 H 0.011549 0.580873 1.045164 0.040 Uiso 1 1 calc R U . . .
C10 C 0.5627(2) 0.2909(2) 0.9162(2) 0.0264(7) Uani 1 1 d . . . . .
H10 H 0.617185 0.232352 0.939971 0.032 Uiso 1 1 calc R U . . .
C36 C 0.0478(2) 0.7963(2) 0.4229(2) 0.0249(6) Uani 1 1 d . . . . .
H36 H 0.027049 0.812870 0.357347 0.030 Uiso 1 1 calc R U . . .
C23 C -0.1290(2) 0.7413(3) 0.8563(2) 0.0337(8) Uani 1 1 d . . . . .
H23 H -0.197446 0.779506 0.836628 0.040 Uiso 1 1 calc R U . . .
C17 C 0.5980(2) 0.6921(3) 0.8958(2) 0.0262(7) Uani 1 1 d . . . . .
H17 H 0.659422 0.706170 0.917612 0.031 Uiso 1 1 calc R U . . .
C44 C 0.6395(2) 0.7413(2) 0.4165(2) 0.0278(7) Uani 1 1 d . . . . .
H44 H 0.597873 0.764810 0.358100 0.033 Uiso 1 1 calc R U . . .
C13 C 0.6758(2) 0.4106(3) 0.9375(2) 0.0291(7) Uani 1 1 d . . . . .
H13 H 0.734787 0.356745 0.960667 0.035 Uiso 1 1 calc R U . . .
C54 C 0.3186(2) 0.5852(2) 0.3418(2) 0.0272(7) Uani 1 1 d . . . . .
H54 H 0.290730 0.549668 0.307589 0.033 Uiso 1 1 calc R U . . .
C18 C 0.5123(2) 0.7687(2) 0.8640(2) 0.0236(6) Uani 1 1 d . . . . .
H18 H 0.513800 0.834574 0.866632 0.028 Uiso 1 1 calc R U . . .
C49 C 0.4262(3) 1.0655(2) 0.3617(2) 0.0308(7) Uani 1 1 d . . . . .
H49 H 0.470383 1.114899 0.340082 0.037 Uiso 1 1 calc R U . . .
C41 C 0.7635(2) 0.6758(2) 0.5863(3) 0.0287(7) Uani 1 1 d . . . . .
H41 H 0.805791 0.654299 0.644025 0.034 Uiso 1 1 calc R U . . .
C1 C -0.0395(2) 0.3948(2) 0.7481(2) 0.0279(7) Uani 1 1 d . . . . .
C14 C 0.6821(2) 0.5072(3) 0.9320(2) 0.0287(7) Uani 1 1 d . . . . .
H14 H 0.745610 0.518987 0.952294 0.034 Uiso 1 1 calc R U . . .
C55 C 0.3317(2) 0.6863(3) 0.2939(2) 0.0278(7) Uani 1 1 d . . . . .
H55 H 0.311944 0.720334 0.227232 0.033 Uiso 1 1 calc R U . . .
C29 C 0.2424(2) 0.9988(2) 0.6632(3) 0.0315(7) Uani 1 1 d . . . . .
H29 H 0.274699 1.042227 0.610843 0.038 Uiso 1 1 calc R U . . .
C42 C 0.8082(2) 0.6836(2) 0.5004(3) 0.0333(8) Uani 1 1 d . . . . .
H42 H 0.881529 0.666777 0.499231 0.040 Uiso 1 1 calc R U . . .
C32 C 0.1465(3) 0.8731(3) 0.8150(2) 0.0310(7) Uani 1 1 d . . . . .
H32 H 0.112729 0.830986 0.866951 0.037 Uiso 1 1 calc R U . . .
C22 C -0.0548(2) 0.7477(3) 0.7887(2) 0.0279(7) Uani 1 1 d . . . . .
H22 H -0.073150 0.788855 0.722738 0.034 Uiso 1 1 calc R U . . .
C48 C 0.3203(3) 1.0971(2) 0.3445(2) 0.0320(7) Uani 1 1 d . . . . .
H48 H 0.291649 1.168233 0.311520 0.038 Uiso 1 1 calc R U . . .
C43 C 0.7470(3) 0.7157(3) 0.4165(3) 0.0343(8) Uani 1 1 d . . . . .
H43 H 0.778491 0.720372 0.357894 0.041 Uiso 1 1 calc R U . . .
C47 C 0.2560(3) 1.0255(2) 0.3754(3) 0.0331(7) Uani 1 1 d . . . . .
H47 H 0.183033 1.047298 0.362888 0.040 Uiso 1 1 calc R U . . .
C30 C 0.2170(3) 1.0271(3) 0.7408(3) 0.0412(9) Uani 1 1 d . . . . .
H30 H 0.232467 1.089736 0.742186 0.049 Uiso 1 1 calc R U . . .
C31 C 0.1694(3) 0.9649(3) 0.8161(3) 0.0431(9) Uani 1 1 d . . . . .
H31 H 0.151964 0.984742 0.869333 0.052 Uiso 1 1 calc R U . . .
C1I C 0.8287(3) 1.0020(3) 0.9058(3) 0.0465(9) Uani 1 1 d . . . . .
O1W O 0.4316(2) 1.0740(3) 0.8029(2) 0.0582(8) Uani 1 1 d D . . . .
H1WA H 0.5056(15) 1.061(3) 0.827(3) 0.065(14) Uiso 1 1 d D . . . .
H1WB H 0.401(4) 1.046(5) 0.866(2) 0.11(2) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Au1 2.74947(16) . ?
Pt1 P1 2.2505(7) . ?
Pt1 N1 2.027(2) . ?
Pt1 C6 2.059(3) . ?
Pt1 C20 2.173(3) . ?
Au1 P2 2.2441(7) . ?
Au1 C20 2.231(3) . ?
P1 C21 1.823(3) . ?
P1 C33 1.824(3) . ?
P1 C27 1.827(3) . ?
P2 C45 1.811(3) . ?
P2 C39 1.817(3) . ?
P2 C51 1.807(3) . ?
S1 O2I 1.430(3) . ?
S1 O3I 1.433(3) . ?
S1 O1I 1.438(3) . ?
S1 C1I 1.820(4) . ?
F3 C1 1.333(4) . ?
F2 C1 1.345(4) . ?
F1 C1 1.328(4) . ?
N1 C12 1.354(4) . ?
N1 C8 1.332(4) . ?
F1I C1I 1.320(5) . ?
F2I C1I 1.335(5) . ?
C6 C5 1.430(4) . ?
C6 C7 1.391(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.393(4) . ?
C34 C35 1.396(4) . ?
F3I C1I 1.336(5) . ?
C21 C26 1.382(4) . ?
C21 C22 1.384(4) . ?
C20 C16 1.442(4) . ?
C20 C19 1.402(4) . ?
C33 C38 1.399(4) . ?
C12 C16 1.423(4) . ?
C12 C11 1.399(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.386(4) . ?
C52 C51 1.398(4) . ?
C5 C8 1.471(4) . ?
C5 C4 1.394(4) . ?
C8 C9 1.418(4) . ?
C7 H7 0.9500 . ?
C7 C2 1.399(4) . ?
C45 C50 1.383(4) . ?
C45 C46 1.393(4) . ?
C16 C15 1.413(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.388(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.373(5) . ?
C24 C23 1.374(5) . ?
C50 H50 0.9500 . ?
C50 C49 1.390(4) . ?
C27 C28 1.392(4) . ?
C27 C32 1.394(4) . ?
C15 C17 1.408(5) . ?
C15 C14 1.439(4) . ?
C39 C40 1.387(4) . ?
C39 C44 1.397(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.383(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.383(5) . ?
C11 C10 1.406(5) . ?
C11 C13 1.438(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(4) . ?
C2 C1 1.499(4) . ?
C56 H56 0.9500 . ?
C56 C51 1.395(4) . ?
C56 C55 1.384(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.395(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.389(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.389(4) . ?
C37 C36 1.389(4) . ?
C38 H38 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.383(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.419(4) . ?
C25 H25 0.9500 . ?
C10 H10 0.9500 . ?
C36 H36 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.385(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.366(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.391(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.355(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.386(5) . ?
C18 H18 0.9500 . ?
C49 H49 0.9500 . ?
C49 C48 1.377(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(5) . ?
C14 H14 0.9500 . ?
C55 H55 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.380(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(5) . ?
C32 H32 0.9500 . ?
C32 C31 1.388(5) . ?
C22 H22 0.9500 . ?
C48 H48 0.9500 . ?
C48 C47 1.379(5) . ?
C43 H43 0.9500 . ?
C47 H47 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.373(6) . ?
C31 H31 0.9500 . ?
O1W H1WA 1.000(15) . ?
O1W H1WB 0.990(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pt1 Au1 89.051(17) . . ?
N1 Pt1 Au1 93.76(6) . . ?
N1 Pt1 P1 176.24(7) . . ?
N1 Pt1 C6 79.28(10) . . ?
N1 Pt1 C20 79.79(10) . . ?
C6 Pt1 Au1 133.25(7) . . ?
C6 Pt1 P1 96.97(8) . . ?
C6 Pt1 C20 158.70(11) . . ?
C20 Pt1 Au1 52.32(7) . . ?
C20 Pt1 P1 103.92(8) . . ?
P2 Au1 Pt1 145.233(18) . . ?
C20 Au1 Pt1 50.43(7) . . ?
C20 Au1 P2 162.92(7) . . ?
C21 P1 Pt1 111.20(9) . . ?
C21 P1 C33 109.11(12) . . ?
C21 P1 C27 101.20(13) . . ?
C33 P1 Pt1 114.48(9) . . ?
C33 P1 C27 102.44(13) . . ?
C27 P1 Pt1 117.25(9) . . ?
C45 P2 Au1 113.39(9) . . ?
C45 P2 C39 107.74(13) . . ?
C39 P2 Au1 110.50(9) . . ?
C51 P2 Au1 112.96(9) . . ?
C51 P2 C45 104.22(13) . . ?
C51 P2 C39 107.63(13) . . ?
O2I S1 O3I 115.48(17) . . ?
O2I S1 O1I 114.92(17) . . ?
O2I S1 C1I 104.98(18) . . ?
O3I S1 O1I 114.2(2) . . ?
O3I S1 C1I 102.51(18) . . ?
O1I S1 C1I 102.40(19) . . ?
C12 N1 Pt1 118.10(19) . . ?
C8 N1 Pt1 119.34(18) . . ?
C8 N1 C12 122.5(2) . . ?
C5 C6 Pt1 112.91(19) . . ?
C7 C6 Pt1 131.4(2) . . ?
C7 C6 C5 115.7(3) . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.3(3) . . ?
C35 C34 H34 119.9 . . ?
C26 C21 P1 116.9(2) . . ?
C26 C21 C22 118.9(3) . . ?
C22 C21 P1 123.6(2) . . ?
Pt1 C20 Au1 77.25(9) . . ?
C16 C20 Pt1 108.04(19) . . ?
C16 C20 Au1 107.31(18) . . ?
C19 C20 Pt1 135.5(2) . . ?
C19 C20 Au1 98.29(18) . . ?
C19 C20 C16 115.4(2) . . ?
C34 C33 P1 119.8(2) . . ?
C34 C33 C38 119.0(3) . . ?
C38 C33 P1 121.1(2) . . ?
N1 C12 C16 115.1(2) . . ?
N1 C12 C11 121.1(3) . . ?
C11 C12 C16 123.6(3) . . ?
C53 C52 H52 120.0 . . ?
C53 C52 C51 119.9(3) . . ?
C51 C52 H52 120.0 . . ?
C6 C5 C8 115.5(2) . . ?
C4 C5 C6 122.4(3) . . ?
C4 C5 C8 122.0(3) . . ?
N1 C8 C5 112.9(2) . . ?
N1 C8 C9 119.0(3) . . ?
C9 C8 C5 128.0(3) . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C2 121.8(3) . . ?
C2 C7 H7 119.1 . . ?
C50 C45 P2 122.3(2) . . ?
C50 C45 C46 119.9(3) . . ?
C46 C45 P2 117.8(2) . . ?
C12 C16 C20 118.8(2) . . ?
C15 C16 C20 122.9(3) . . ?
C15 C16 C12 118.2(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C25 C24 H24 120.2 . . ?
C25 C24 C23 119.6(3) . . ?
C23 C24 H24 120.2 . . ?
C45 C50 H50 120.2 . . ?
C45 C50 C49 119.6(3) . . ?
C49 C50 H50 120.2 . . ?
C28 C27 P1 120.2(2) . . ?
C28 C27 C32 118.8(3) . . ?
C32 C27 P1 120.9(2) . . ?
C16 C15 C14 118.1(3) . . ?
C17 C15 C16 118.1(3) . . ?
C17 C15 C14 123.8(3) . . ?
C40 C39 P2 119.2(2) . . ?
C40 C39 C44 119.6(3) . . ?
C44 C39 P2 121.1(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 H35 120.0 . . ?
C4 C3 H3 120.5 . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H28 119.8 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.3(3) . . ?
C54 C53 H53 119.9 . . ?
C12 C11 C10 116.9(3) . . ?
C12 C11 C13 116.6(3) . . ?
C10 C11 C13 126.5(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 H9 120.3 . . ?
C7 C2 C1 118.1(3) . . ?
C3 C2 C7 121.3(3) . . ?
C3 C2 C1 120.6(3) . . ?
C51 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C55 C56 C51 120.1(3) . . ?
C52 C51 P2 118.9(2) . . ?
C56 C51 P2 121.7(2) . . ?
C56 C51 C52 119.4(3) . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.5(3) . . ?
C41 C40 H40 119.7 . . ?
C21 C26 H26 119.8 . . ?
C21 C26 C25 120.5(3) . . ?
C25 C26 H26 119.8 . . ?
C38 C37 H37 120.1 . . ?
C38 C37 C36 119.8(3) . . ?
C36 C37 H37 120.1 . . ?
C33 C38 H38 119.7 . . ?
C37 C38 C33 120.6(3) . . ?
C37 C38 H38 119.7 . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.8(3) . . ?
C47 C46 H46 120.1 . . ?
C20 C19 H19 119.0 . . ?
C20 C19 C18 121.9(3) . . ?
C18 C19 H19 119.0 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C11 C10 H10 119.5 . . ?
C9 C10 C11 121.0(3) . . ?
C9 C10 H10 119.5 . . ?
C35 C36 C37 120.2(3) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C24 C23 H23 119.7 . . ?
C24 C23 C22 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C15 C17 H17 119.7 . . ?
C18 C17 C15 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C39 C44 H44 120.4 . . ?
C43 C44 C39 119.2(3) . . ?
C43 C44 H44 120.4 . . ?
C11 C13 H13 119.5 . . ?
C14 C13 C11 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.1(3) . . ?
C55 C54 H54 120.0 . . ?
C19 C18 H18 119.6 . . ?
C17 C18 C19 120.9(3) . . ?
C17 C18 H18 119.6 . . ?
C50 C49 H49 119.8 . . ?
C48 C49 C50 120.5(3) . . ?
C48 C49 H49 119.8 . . ?
C40 C41 H41 120.3 . . ?
C42 C41 C40 119.5(3) . . ?
C42 C41 H41 120.3 . . ?
F3 C1 F2 104.5(3) . . ?
F3 C1 C2 113.0(3) . . ?
F2 C1 C2 112.0(3) . . ?
F1 C1 F3 107.6(3) . . ?
F1 C1 F2 105.5(3) . . ?
F1 C1 C2 113.5(3) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 C15 122.4(3) . . ?
C13 C14 H14 118.8 . . ?
C56 C55 C54 120.2(3) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.3(3) . . ?
C43 C42 H42 119.9 . . ?
C27 C32 H32 119.9 . . ?
C31 C32 C27 120.1(3) . . ?
C31 C32 H32 119.9 . . ?
C21 C22 C23 120.1(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C49 C48 H48 120.1 . . ?
C49 C48 C47 119.9(3) . . ?
C47 C48 H48 120.1 . . ?
C44 C43 H43 119.6 . . ?
C42 C43 C44 120.8(3) . . ?
C42 C43 H43 119.6 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.3(3) . . ?
C48 C47 H47 119.8 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 120.0 . . ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.5(3) . . ?
C30 C31 H31 119.8 . . ?
F1I C1I S1 112.3(3) . . ?
F1I C1I F2I 107.3(3) . . ?
F1I C1I F3I 107.3(4) . . ?
F2I C1I S1 111.4(3) . . ?
F2I C1I F3I 107.0(3) . . ?
F3I C1I S1 111.3(3) . . ?
H1WA O1W H1WB 98(3) . . ?

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
Pt1 P1 C21 C26 26.7(3) . . . . ?
Pt1 P1 C21 C22 -162.7(2) . . . . ?
Pt1 P1 C33 C34 9.4(2) . . . . ?
Pt1 P1 C33 C38 -167.16(19) . . . . ?
Pt1 P1 C27 C28 82.7(2) . . . . ?
Pt1 P1 C27 C32 -93.0(3) . . . . ?
Pt1 N1 C12 C16 1.8(3) . . . . ?
Pt1 N1 C12 C11 178.28(19) . . . . ?
Pt1 N1 C8 C5 -1.7(3) . . . . ?
Pt1 N1 C8 C9 179.75(19) . . . . ?
Pt1 C6 C5 C8 0.8(3) . . . . ?
Pt1 C6 C5 C4 178.7(2) . . . . ?
Pt1 C6 C7 C2 -179.7(2) . . . . ?
Pt1 C20 C16 C12 2.9(3) . . . . ?
Pt1 C20 C16 C15 -174.0(2) . . . . ?
Pt1 C20 C19 C18 168.5(2) . . . . ?
Au1 P2 C45 C50 111.4(2) . . . . ?
Au1 P2 C45 C46 -66.7(2) . . . . ?
Au1 P2 C39 C40 -8.0(2) . . . . ?
Au1 P2 C39 C44 168.5(2) . . . . ?
Au1 P2 C51 C52 -30.1(2) . . . . ?
Au1 P2 C51 C56 147.8(2) . . . . ?
Au1 C20 C16 C12 -79.0(3) . . . . ?
Au1 C20 C16 C15 104.2(3) . . . . ?
Au1 C20 C19 C18 -111.3(2) . . . . ?
P1 C21 C26 C25 168.7(3) . . . . ?
P1 C21 C22 C23 -167.5(3) . . . . ?
P1 C33 C38 C37 177.5(2) . . . . ?
P1 C27 C28 C29 -175.0(2) . . . . ?
P1 C27 C32 C31 174.5(3) . . . . ?
P2 C45 C50 C49 -177.9(2) . . . . ?
P2 C45 C46 C47 178.3(2) . . . . ?
P2 C39 C40 C41 175.9(2) . . . . ?
P2 C39 C44 C43 -174.9(2) . . . . ?
N1 C12 C16 C20 -3.2(4) . . . . ?
N1 C12 C16 C15 173.8(2) . . . . ?
N1 C12 C11 C10 1.5(4) . . . . ?
N1 C12 C11 C13 -177.5(2) . . . . ?
N1 C8 C9 C10 2.4(4) . . . . ?
O2I S1 C1I F1I 59.6(3) . . . . ?
O2I S1 C1I F2I 180.0(3) . . . . ?
O2I S1 C1I F3I -60.7(3) . . . . ?
C6 C5 C8 N1 0.6(3) . . . . ?
C6 C5 C8 C9 179.0(3) . . . . ?
C6 C5 C4 C3 1.1(4) . . . . ?
C6 C7 C2 C3 0.6(4) . . . . ?
C6 C7 C2 C1 -178.2(3) . . . . ?
C34 C33 C38 C37 1.0(4) . . . . ?
C34 C35 C36 C37 0.1(4) . . . . ?
C21 P1 C33 C34 -116.0(2) . . . . ?
C21 P1 C33 C38 67.5(2) . . . . ?
C21 P1 C27 C28 -156.2(2) . . . . ?
C21 P1 C27 C32 28.1(3) . . . . ?
C21 C26 C25 C24 0.3(5) . . . . ?
C20 C16 C15 C17 2.5(4) . . . . ?
C20 C16 C15 C14 -178.4(2) . . . . ?
C20 C19 C18 C17 1.0(4) . . . . ?
O3I S1 C1I F1I -61.4(3) . . . . ?
O3I S1 C1I F2I 58.9(3) . . . . ?
O3I S1 C1I F3I 178.3(3) . . . . ?
C33 P1 C21 C26 153.9(2) . . . . ?
C33 P1 C21 C22 -35.4(3) . . . . ?
C33 P1 C27 C28 -43.5(3) . . . . ?
C33 P1 C27 C32 140.8(3) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
O1I S1 C1I F1I 179.9(3) . . . . ?
O1I S1 C1I F2I -59.7(3) . . . . ?
O1I S1 C1I F3I 59.7(3) . . . . ?
C12 N1 C8 C5 176.1(2) . . . . ?
C12 N1 C8 C9 -2.5(4) . . . . ?
C12 C16 C15 C17 -174.4(2) . . . . ?
C12 C16 C15 C14 4.8(4) . . . . ?
C12 C11 C10 C9 -1.5(4) . . . . ?
C12 C11 C13 C14 2.9(4) . . . . ?
C52 C53 C54 C55 -0.1(4) . . . . ?
C5 C6 C7 C2 1.1(4) . . . . ?
C5 C8 C9 C10 -175.9(3) . . . . ?
C5 C4 C3 C2 0.7(4) . . . . ?
C8 N1 C12 C16 -176.0(2) . . . . ?
C8 N1 C12 C11 0.5(4) . . . . ?
C8 C5 C4 C3 178.9(3) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C7 C6 C5 C8 -179.9(2) . . . . ?
C7 C6 C5 C4 -2.0(4) . . . . ?
C7 C2 C1 F3 -48.3(4) . . . . ?
C7 C2 C1 F2 69.4(4) . . . . ?
C7 C2 C1 F1 -171.2(3) . . . . ?
C45 P2 C39 C40 116.3(2) . . . . ?
C45 P2 C39 C44 -67.2(3) . . . . ?
C45 P2 C51 C52 -153.6(2) . . . . ?
C45 P2 C51 C56 24.3(3) . . . . ?
C45 C50 C49 C48 -0.1(5) . . . . ?
C45 C46 C47 C48 -0.6(5) . . . . ?
C16 C20 C19 C18 2.4(4) . . . . ?
C16 C12 C11 C10 177.7(3) . . . . ?
C16 C12 C11 C13 -1.3(4) . . . . ?
C16 C15 C17 C18 1.2(4) . . . . ?
C16 C15 C14 C13 -3.3(4) . . . . ?
C4 C5 C8 N1 -177.4(2) . . . . ?
C4 C5 C8 C9 1.0(4) . . . . ?
C4 C3 C2 C7 -1.6(4) . . . . ?
C4 C3 C2 C1 177.2(3) . . . . ?
C24 C23 C22 C21 -1.6(5) . . . . ?
C50 C45 C46 C47 0.1(4) . . . . ?
C50 C49 C48 C47 -0.3(5) . . . . ?
C27 P1 C21 C26 -98.6(2) . . . . ?
C27 P1 C21 C22 72.1(3) . . . . ?
C27 P1 C33 C34 137.4(2) . . . . ?
C27 P1 C33 C38 -39.2(2) . . . . ?
C27 C28 C29 C30 0.2(5) . . . . ?
C27 C32 C31 C30 0.9(6) . . . . ?
C15 C17 C18 C19 -2.9(4) . . . . ?
C39 P2 C45 C50 -11.2(3) . . . . ?
C39 P2 C45 C46 170.6(2) . . . . ?
C39 P2 C51 C52 92.2(2) . . . . ?
C39 P2 C51 C56 -89.9(3) . . . . ?
C39 C40 C41 C42 -0.4(4) . . . . ?
C39 C44 C43 C42 -1.4(5) . . . . ?
C35 C34 C33 P1 -177.0(2) . . . . ?
C35 C34 C33 C38 -0.4(4) . . . . ?
C3 C2 C1 F3 132.9(3) . . . . ?
C3 C2 C1 F2 -109.3(3) . . . . ?
C3 C2 C1 F1 10.1(4) . . . . ?
C28 C27 C32 C31 -1.3(5) . . . . ?
C28 C29 C30 C31 -0.6(5) . . . . ?
C53 C52 C51 P2 179.1(2) . . . . ?
C53 C52 C51 C56 1.2(4) . . . . ?
C53 C54 C55 C56 0.9(5) . . . . ?
C11 C12 C16 C20 -179.6(2) . . . . ?
C11 C12 C16 C15 -2.6(4) . . . . ?
C11 C13 C14 C15 -0.7(5) . . . . ?
C51 P2 C45 C50 -125.4(2) . . . . ?
C51 P2 C45 C46 56.5(2) . . . . ?
C51 P2 C39 C40 -131.8(2) . . . . ?
C51 P2 C39 C44 44.7(3) . . . . ?
C51 C52 C53 C54 -0.9(4) . . . . ?
C51 C56 C55 C54 -0.7(5) . . . . ?
C40 C39 C44 C43 1.5(4) . . . . ?
C40 C41 C42 C43 0.5(5) . . . . ?
C26 C21 C22 C23 3.1(5) . . . . ?
C38 C37 C36 C35 0.4(4) . . . . ?
C46 C45 C50 C49 0.2(4) . . . . ?
C19 C20 C16 C12 172.7(2) . . . . ?
C19 C20 C16 C15 -4.2(4) . . . . ?
C25 C24 C23 C22 -0.5(5) . . . . ?
C10 C11 C13 C14 -176.0(3) . . . . ?
C36 C37 C38 C33 -1.0(4) . . . . ?
C23 C24 C25 C26 1.2(5) . . . . ?
C17 C15 C14 C13 175.8(3) . . . . ?
C44 C39 C40 C41 -0.7(4) . . . . ?
C13 C11 C10 C9 177.3(3) . . . . ?
C49 C48 C47 C46 0.7(5) . . . . ?
C41 C42 C43 C44 0.4(5) . . . . ?
C14 C15 C17 C18 -177.9(3) . . . . ?
C55 C56 C51 P2 -178.2(2) . . . . ?
C55 C56 C51 C52 -0.4(4) . . . . ?
C29 C30 C31 C32 0.1(6) . . . . ?
C32 C27 C28 C29 0.8(4) . . . . ?
C22 C21 C26 C25 -2.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_kmf3154_a
_database_code_depnum_ccdc_archive 'CCDC 2453730'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Bacon'
;Boston University
United States of America
;
#Added by publCIF
_audit_update_record             
;
2025-05-23 deposited with the CCDC.	2025-10-10 downloaded from the CCDC.
;
_publcif_datablock.id            {16c187a3-4ac2-4292-b559-74908fc71776}


_diffrn_radiation_monochromator  'Helios Cu'
_audit_contact_author_id_orcid   0000-0002-5206-3762

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H43 Au N O P2 Pt, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C58 H45 Au Cl2 F3 N O4 P2 Pt S'
_chemical_formula_weight         1433.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   14.3136(8)
_cell_length_b                   9.5807(5)
_cell_length_c                   38.117(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.663(3)
_cell_angle_gamma                90
_cell_volume                     5209.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9605
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      72.038
_cell_measurement_theta_min      2.326
_shelx_estimated_absorpt_T_max   0.675
_shelx_estimated_absorpt_T_min   0.278
_exptl_absorpt_coefficient_mu    12.564
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.4368
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1349 before and 0.0881 after correction.
The Ratio of minimum to maximum transmission is 0.5847.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2784
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 -1.00 0.0330
-1.00 -1.00 1.00 0.0680
-1.00 0.00 1.00 0.0430
0.00 1.00 -1.00 0.0240
0.00 -1.00 1.00 0.0530
0.00 0.00 1.00 0.0160
0.00 0.00 -1.00 0.0110
0.00 1.00 0.00 0.0260
1.00 1.00 1.00 0.0170
1.00 -1.00 1.00 0.0360
1.00 0.00 1.00 0.0330
1.00 1.00 0.00 0.0160
1.00 0.00 -1.00 0.0270

_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.034
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            141036
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.362
_diffrn_reflns_theta_min         2.326
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Sealed Tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9152
_reflns_number_total             10260
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX5 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.773
_refine_diff_density_min         -3.166
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         10260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²+42.7630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1121
_refine_special_details          ?

# start Validation Reply Form
_vrf_PLAT971_kmf3154_a           
;
PROBLEM: Check Calcd Resid. Dens.  0.78Ang From Pt1             2.71 eA-3  
RESPONSE: The positive and negative difference density peaks observed near Pt1
 and Au1 may represent Fourier truncation ripples, which are often observed near
 third row transition metal atoms with Cu radition. The density peaks for this
 structure are somewhat higher in magnitude than those typically observed,
 however, and this could be due to crystal quality issues and/or slight
 decomposition of the crystal during handling or data collection.
;
_vrf_PLAT972_kmf3154_a           
;
PROBLEM: Check Calcd Resid. Dens.  0.76Ang From Pt1            -3.20 eA-3  
RESPONSE: See the response for PLAT971 above.
;
_vrf_PLAT342_kmf3154_a           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01028 Ang.  
RESPONSE: The low bond precision is likely due to the secondary issues
 identified in the response for PLAT971 above.
;
_vrf_PLAT906_kmf3154_a           
;
PROBLEM: Large K Value in the Analysis of Variance ......      2.539 Check 
RESPONSE: The somewhat large K value is likely due to the secondary issues
 identified in the response for PLAT971 above.
;
_vrf_PLAT911_kmf3154_a           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          4 Report
RESPONSE: These reflections were likely obscured by the beam stop.
;
_vrf_PLAT977_kmf3154_a           
;
PROBLEM: Check Negative Difference Density on H54       .      -0.46 eA-3  
RESPONSE: Atom H54 is correctly assigned with the proper AFIX instruction. The
 slight negative difference density may be attributable to crystal quality or
 slight decomposition of the crystal during handling or data collection.
;
# end Validation Reply Form

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C22(H22), C34(H34), C23(H23), C46(H46), C37(H37), C50(H50), C28(H28),
 C38(H38), C56(H56), C35(H35), C40(H40), C26(H26), C48(H48), C14(H14), C42(H42),
  C24(H24), C36(H36), C44(H44), C54(H54), C52(H52), C9(H9), C13(H13), C6(H6),
 C55(H55), C29(H29), C10(H10), C47(H47), C49(H49), C30(H30), C19(H19), C43(H43),
  C31(H31), C32(H32), C41(H41), C25(H25), C53(H53), C7(H7), C17(H17), C18(H18)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.18488(2) 0.33364(3) 0.55541(2) 0.02811(8) Uani 1 1 d . . . . .
Au1 Au 0.17736(2) 0.30409(3) 0.62644(2) 0.03089(9) Uani 1 1 d . . . . .
P1 P 0.32083(11) 0.21445(16) 0.55909(4) 0.0264(3) Uani 1 1 d . . . . .
P2 P 0.21160(11) 0.34629(17) 0.68392(4) 0.0277(3) Uani 1 1 d . . . . .
S1A S 0.72027(11) -0.00120(19) 0.66301(5) 0.0364(4) Uani 1 1 d . . . . .
Cl1S Cl 0.74583(16) 0.4963(2) 0.69713(7) 0.0614(5) Uani 1 1 d . . . . .
Cl2S Cl 0.9137(2) 0.4438(3) 0.66068(7) 0.0759(7) Uani 1 1 d . . . . .
F2A F 0.6143(4) -0.1433(6) 0.70336(16) 0.0726(16) Uani 1 1 d . . . . .
F1A F 0.5426(3) -0.0645(6) 0.65562(16) 0.0634(14) Uani 1 1 d . . . . .
O1 O 0.0217(4) -0.1374(5) 0.60902(15) 0.0432(12) Uani 1 1 d . . . . .
N1 N 0.0687(4) 0.4569(6) 0.55228(15) 0.0334(12) Uani 1 1 d . . . . .
O3A O 0.7999(4) -0.0750(7) 0.67880(16) 0.0522(14) Uani 1 1 d . . . . .
O2A O 0.7170(4) 0.0134(7) 0.62538(14) 0.0496(13) Uani 1 1 d . . . . .
O1A O 0.6964(4) 0.1224(6) 0.68112(15) 0.0469(13) Uani 1 1 d . . . . .
F3A F 0.6344(5) -0.2408(6) 0.65351(19) 0.0814(19) Uani 1 1 d . . . . .
C21 C 0.3539(5) 0.1717(6) 0.51503(17) 0.0287(13) Uani 1 1 d . . . . .
C3 C 0.0893(4) 0.0664(7) 0.59051(17) 0.0321(14) Uani 1 1 d . . . . .
H3 H 0.146302 0.015892 0.589875 0.039 Uiso 1 1 calc R U . . .
C22 C 0.2820(5) 0.1359(7) 0.48951(18) 0.0313(14) Uani 1 1 d . . . . .
H22 H 0.219187 0.129525 0.495753 0.038 Uiso 1 1 calc R U . . .
C51 C 0.3257(5) 0.2782(7) 0.70027(18) 0.0326(14) Uani 1 1 d . . . . .
C5 C -0.0011(5) 0.2768(8) 0.58167(19) 0.0375(15) Uani 1 1 d . . . . .
C33 C 0.3223(4) 0.0479(6) 0.58193(17) 0.0272(12) Uani 1 1 d . . . . .
C20 C 0.2298(5) 0.4883(7) 0.52185(18) 0.0341(15) Uani 1 1 d . . . . .
C34 C 0.3033(4) -0.0760(6) 0.56387(18) 0.0297(13) Uani 1 1 d . . . . .
H34 H 0.293916 -0.075085 0.538913 0.036 Uiso 1 1 calc R U . . .
C23 C 0.3021(5) 0.1097(7) 0.45516(19) 0.0371(15) Uani 1 1 d . . . . .
H23 H 0.253191 0.084143 0.438031 0.045 Uiso 1 1 calc R U . . .
C46 C 0.0626(5) 0.1679(7) 0.69389(19) 0.0351(15) Uani 1 1 d . . . . .
H46 H 0.062945 0.150979 0.669341 0.042 Uiso 1 1 calc R U . . .
C37 C 0.3303(5) -0.0801(7) 0.63678(18) 0.0335(14) Uani 1 1 d . . . . .
H37 H 0.339827 -0.081357 0.661735 0.040 Uiso 1 1 calc R U . . .
C8 C -0.0080(5) 0.4187(8) 0.56721(19) 0.0376(16) Uani 1 1 d . . . . .
C50 C 0.1269(5) 0.2863(7) 0.74607(17) 0.0320(14) Uani 1 1 d . . . . .
H50 H 0.170749 0.349918 0.757241 0.038 Uiso 1 1 calc R U . . .
C16 C 0.1608(5) 0.5969(7) 0.51815(19) 0.0387(16) Uani 1 1 d . . . . .
C39 C 0.2104(4) 0.5290(7) 0.69578(17) 0.0299(13) Uani 1 1 d . . . . .
C4 C 0.0877(5) 0.2096(7) 0.58161(18) 0.0341(15) Uani 1 1 d . . . . .
C28 C 0.5024(4) 0.2362(7) 0.59230(18) 0.0314(14) Uani 1 1 d . . . . .
H28 H 0.506241 0.138188 0.588852 0.038 Uiso 1 1 calc R U . . .
C38 C 0.3361(4) 0.0445(7) 0.61894(18) 0.0304(13) Uani 1 1 d . . . . .
H38 H 0.349403 0.128365 0.631668 0.037 Uiso 1 1 calc R U . . .
C56 C 0.4051(5) 0.3366(8) 0.6871(2) 0.0390(16) Uani 1 1 d . . . . .
H56 H 0.399184 0.413474 0.671311 0.047 Uiso 1 1 calc R U . . .
C35 C 0.2977(5) -0.2023(6) 0.5820(2) 0.0328(14) Uani 1 1 d . . . . .
H35 H 0.284997 -0.286601 0.569388 0.039 Uiso 1 1 calc R U . . .
C27 C 0.4193(5) 0.3075(6) 0.58133(18) 0.0303(13) Uani 1 1 d . . . . .
C40 C 0.2579(5) 0.5784(7) 0.72675(19) 0.0340(14) Uani 1 1 d . . . . .
H40 H 0.294733 0.516168 0.741546 0.041 Uiso 1 1 calc R U . . .
C26 C 0.4457(5) 0.1782(7) 0.50578(19) 0.0355(15) Uani 1 1 d . . . . .
H26 H 0.495197 0.198769 0.523136 0.043 Uiso 1 1 calc R U . . .
C48 C -0.0013(5) 0.1247(8) 0.7493(2) 0.0380(15) Uani 1 1 d . . . . .
H48 H -0.044870 0.078767 0.762915 0.046 Uiso 1 1 calc R U . . .
C14 C 0.0979(6) 0.8196(7) 0.4960(2) 0.0409(17) Uani 1 1 d . . . . .
H14 H 0.105228 0.903244 0.483147 0.049 Uiso 1 1 calc R U . . .
C42 C 0.1981(5) 0.8087(7) 0.7144(2) 0.0398(16) Uani 1 1 d . . . . .
H42 H 0.193847 0.904122 0.720861 0.048 Uiso 1 1 calc R U . . .
C24 C 0.3933(5) 0.1206(7) 0.4457(2) 0.0396(16) Uani 1 1 d . . . . .
H24 H 0.406566 0.105048 0.421988 0.047 Uiso 1 1 calc R U . . .
C36 C 0.3108(4) -0.2038(7) 0.6186(2) 0.0342(15) Uani 1 1 d . . . . .
H36 H 0.306415 -0.289035 0.631033 0.041 Uiso 1 1 calc R U . . .
C44 C 0.1574(5) 0.6218(7) 0.67412(18) 0.0345(14) Uani 1 1 d . . . . .
H44 H 0.125663 0.589296 0.652811 0.041 Uiso 1 1 calc R U . . .
C54 C 0.5011(5) 0.1701(9) 0.7198(2) 0.0450(19) Uani 1 1 d . . . . .
H54 H 0.561192 0.131306 0.726195 0.054 Uiso 1 1 calc R U . . .
C52 C 0.3343(5) 0.1680(8) 0.7234(2) 0.0408(16) Uani 1 1 d . . . . .
H52 H 0.280143 0.129041 0.732422 0.049 Uiso 1 1 calc R U . . .
C9 C -0.0849(5) 0.5119(9) 0.5649(2) 0.0442(18) Uani 1 1 d . . . . .
H9 H -0.141177 0.488554 0.575192 0.053 Uiso 1 1 calc R U . . .
C12 C 0.0760(6) 0.5797(7) 0.5345(2) 0.0406(17) Uani 1 1 d . . . . .
C45 C 0.1259(4) 0.2609(7) 0.71020(18) 0.0308(13) Uani 1 1 d . . . . .
C13 C 0.0180(6) 0.8007(8) 0.5120(2) 0.0468(19) Uani 1 1 d . . . . .
H13 H -0.028887 0.871167 0.510465 0.056 Uiso 1 1 calc R U . . .
C2 C 0.0100(5) -0.0028(7) 0.60016(18) 0.0348(14) Uani 1 1 d . . . . .
C6 C -0.0799(5) 0.2069(8) 0.5927(2) 0.0398(16) Uani 1 1 d . . . . .
H6 H -0.137629 0.255404 0.593393 0.048 Uiso 1 1 calc R U . . .
C55 C 0.4933(5) 0.2807(9) 0.6972(2) 0.0445(18) Uani 1 1 d . . . . .
H55 H 0.547764 0.319788 0.688433 0.053 Uiso 1 1 calc R U . . .
C29 C 0.5790(5) 0.3082(8) 0.6082(2) 0.0387(16) Uani 1 1 d . . . . .
H29 H 0.635092 0.259482 0.615415 0.046 Uiso 1 1 calc R U . . .
C10 C -0.0772(6) 0.6375(8) 0.5475(2) 0.0458(19) Uani 1 1 d . . . . .
H10 H -0.128537 0.700542 0.546505 0.055 Uiso 1 1 calc R U . . .
C47 C -0.0019(5) 0.0988(8) 0.7133(2) 0.0389(16) Uani 1 1 d . . . . .
H47 H -0.045533 0.035055 0.702067 0.047 Uiso 1 1 calc R U . . .
C49 C 0.0632(5) 0.2178(8) 0.7653(2) 0.0392(16) Uani 1 1 d . . . . .
H49 H 0.063555 0.234644 0.789834 0.047 Uiso 1 1 calc R U . . .
C15 C 0.1718(6) 0.7190(7) 0.4977(2) 0.0429(18) Uani 1 1 d . . . . .
C30 C 0.5733(5) 0.4523(8) 0.6136(2) 0.0442(18) Uani 1 1 d . . . . .
H30 H 0.625399 0.502387 0.624251 0.053 Uiso 1 1 calc R U . . .
C19 C 0.3074(5) 0.5071(7) 0.5036(2) 0.0389(16) Uani 1 1 d . . . . .
H19 H 0.355136 0.437982 0.505287 0.047 Uiso 1 1 calc R U . . .
C43 C 0.1507(5) 0.7618(8) 0.6835(2) 0.0398(16) Uani 1 1 d . . . . .
H43 H 0.113882 0.824506 0.668853 0.048 Uiso 1 1 calc R U . . .
C31 C 0.4907(6) 0.5208(8) 0.6031(2) 0.0455(18) Uani 1 1 d . . . . .
H31 H 0.486696 0.618628 0.606721 0.055 Uiso 1 1 calc R U . . .
C32 C 0.4135(5) 0.4504(7) 0.5874(2) 0.0394(16) Uani 1 1 d . . . . .
H32 H 0.357024 0.499419 0.580835 0.047 Uiso 1 1 calc R U . . .
C41 C 0.2516(5) 0.7178(8) 0.7360(2) 0.0393(16) Uani 1 1 d . . . . .
H41 H 0.283898 0.751018 0.757101 0.047 Uiso 1 1 calc R U . . .
C25 C 0.4653(6) 0.1544(8) 0.4709(2) 0.0445(18) Uani 1 1 d . . . . .
H25 H 0.527885 0.161309 0.464524 0.053 Uiso 1 1 calc R U . . .
C53 C 0.4227(5) 0.1134(9) 0.7335(2) 0.0467(18) Uani 1 1 d . . . . .
H53 H 0.429227 0.037895 0.749702 0.056 Uiso 1 1 calc R U . . .
C7 C -0.0743(5) 0.0691(9) 0.60244(18) 0.0400(16) Uani 1 1 d . . . . .
H7 H -0.127057 0.023018 0.610656 0.048 Uiso 1 1 calc R U . . .
C1 C -0.0532(6) -0.2038(8) 0.6251(2) 0.0477(19) Uani 1 1 d . . . . .
H1A H -0.109434 -0.204064 0.608580 0.072 Uiso 1 1 calc R U . . .
H1B H -0.066075 -0.152946 0.646431 0.072 Uiso 1 1 calc R U . . .
H1C H -0.035466 -0.300146 0.631162 0.072 Uiso 1 1 calc R U . . .
C1A C 0.6232(6) -0.1189(9) 0.6692(2) 0.0498(19) Uani 1 1 d . . . . .
C11 C 0.0033(6) 0.6754(8) 0.5314(2) 0.0429(18) Uani 1 1 d . . . . .
C17 C 0.2521(6) 0.7312(8) 0.4798(2) 0.0453(18) Uani 1 1 d . . . . .
H17 H 0.261004 0.811858 0.465972 0.054 Uiso 1 1 calc R U . . .
C18 C 0.3191(6) 0.6276(8) 0.4819(2) 0.0474(19) Uani 1 1 d . . . . .
H18 H 0.373005 0.635833 0.469109 0.057 Uiso 1 1 calc R U . . .
C1S C 0.8443(6) 0.3874(10) 0.6941(2) 0.055(2) Uani 1 1 d . . . . .
H1SA H 0.882543 0.387412 0.716953 0.066 Uiso 1 1 calc R U . . .
H1SB H 0.822939 0.290609 0.689137 0.066 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Au1 2.7329(4) . ?
Pt1 P1 2.2507(15) . ?
Pt1 N1 2.035(5) . ?
Pt1 C20 2.093(7) . ?
Pt1 C4 2.137(8) . ?
Au1 P2 2.2427(16) . ?
Au1 C4 2.242(6) . ?
P1 C21 1.828(7) . ?
P1 C33 1.817(6) . ?
P1 C27 1.818(7) . ?
P2 C51 1.821(7) . ?
P2 C39 1.808(7) . ?
P2 C45 1.837(7) . ?
S1A O3A 1.432(5) . ?
S1A O2A 1.438(6) . ?
S1A O1A 1.426(6) . ?
S1A C1A 1.820(9) . ?
Cl1S C1S 1.764(10) . ?
Cl2S C1S 1.764(9) . ?
F2A C1A 1.340(11) . ?
F1A C1A 1.331(9) . ?
O1 C2 1.340(9) . ?
O1 C1 1.426(9) . ?
N1 C8 1.329(10) . ?
N1 C12 1.367(9) . ?
F3A C1A 1.327(10) . ?
C21 C22 1.400(9) . ?
C21 C26 1.389(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.414(10) . ?
C3 C2 1.390(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(10) . ?
C51 C56 1.397(10) . ?
C51 C52 1.374(10) . ?
C5 C8 1.467(10) . ?
C5 C4 1.425(10) . ?
C5 C6 1.406(11) . ?
C33 C34 1.389(9) . ?
C33 C38 1.409(9) . ?
C20 C16 1.434(10) . ?
C20 C19 1.370(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.398(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(11) . ?
C46 H46 0.9500 . ?
C46 C45 1.382(9) . ?
C46 C47 1.395(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(10) . ?
C37 C36 1.391(10) . ?
C8 C9 1.415(10) . ?
C50 H50 0.9500 . ?
C50 C45 1.388(9) . ?
C50 C49 1.381(10) . ?
C16 C12 1.417(12) . ?
C16 C15 1.422(10) . ?
C39 C40 1.396(9) . ?
C39 C44 1.395(9) . ?
C28 H28 0.9500 . ?
C28 C27 1.405(9) . ?
C28 C29 1.392(9) . ?
C38 H38 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.396(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(10) . ?
C27 C32 1.393(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(10) . ?
C26 H26 0.9500 . ?
C26 C25 1.398(11) . ?
C48 H48 0.9500 . ?
C48 C47 1.397(11) . ?
C48 C49 1.387(10) . ?
C14 H14 0.9500 . ?
C14 C13 1.352(12) . ?
C14 C15 1.429(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(11) . ?
C42 C41 1.385(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(11) . ?
C36 H36 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.394(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.364(12) . ?
C54 C53 1.387(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.395(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(12) . ?
C12 C11 1.384(10) . ?
C13 H13 0.9500 . ?
C13 C11 1.434(11) . ?
C2 C7 1.398(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.372(11) . ?
C55 H55 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.400(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(12) . ?
C47 H47 0.9500 . ?
C49 H49 0.9500 . ?
C15 C17 1.388(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(11) . ?
C19 H19 0.9500 . ?
C19 C18 1.437(10) . ?
C43 H43 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.388(10) . ?
C32 H32 0.9500 . ?
C41 H41 0.9500 . ?
C25 H25 0.9500 . ?
C53 H53 0.9500 . ?
C7 H7 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.378(12) . ?
C18 H18 0.9500 . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pt1 Au1 89.38(4) . . ?
N1 Pt1 Au1 91.17(16) . . ?
N1 Pt1 P1 175.02(17) . . ?
N1 Pt1 C20 81.0(3) . . ?
N1 Pt1 C4 77.9(2) . . ?
C20 Pt1 Au1 135.87(18) . . ?
C20 Pt1 P1 95.2(2) . . ?
C20 Pt1 C4 157.4(3) . . ?
C4 Pt1 Au1 53.14(17) . . ?
C4 Pt1 P1 106.32(18) . . ?
P2 Au1 Pt1 157.83(4) . . ?
C4 Au1 Pt1 49.7(2) . . ?
C4 Au1 P2 152.0(2) . . ?
C21 P1 Pt1 110.1(2) . . ?
C33 P1 Pt1 116.8(2) . . ?
C33 P1 C21 104.4(3) . . ?
C33 P1 C27 103.2(3) . . ?
C27 P1 Pt1 114.5(2) . . ?
C27 P1 C21 106.8(3) . . ?
C51 P2 Au1 112.9(2) . . ?
C51 P2 C45 105.9(3) . . ?
C39 P2 Au1 114.4(2) . . ?
C39 P2 C51 106.7(3) . . ?
C39 P2 C45 105.9(3) . . ?
C45 P2 Au1 110.5(2) . . ?
O3A S1A O2A 115.3(3) . . ?
O3A S1A C1A 103.3(4) . . ?
O2A S1A C1A 103.1(4) . . ?
O1A S1A O3A 114.9(4) . . ?
O1A S1A O2A 114.4(4) . . ?
O1A S1A C1A 103.7(4) . . ?
C2 O1 C1 117.1(6) . . ?
C8 N1 Pt1 121.0(5) . . ?
C8 N1 C12 123.3(6) . . ?
C12 N1 Pt1 115.7(5) . . ?
C22 C21 P1 117.5(5) . . ?
C26 C21 P1 123.0(5) . . ?
C26 C21 C22 119.5(6) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 121.9(6) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(6) . . ?
C23 C22 H22 119.9 . . ?
C56 C51 P2 117.8(5) . . ?
C52 C51 P2 121.7(5) . . ?
C52 C51 C56 120.3(6) . . ?
C4 C5 C8 116.8(7) . . ?
C6 C5 C8 121.5(6) . . ?
C6 C5 C4 121.5(7) . . ?
C34 C33 P1 121.3(5) . . ?
C34 C33 C38 118.8(6) . . ?
C38 C33 P1 119.7(5) . . ?
C16 C20 Pt1 109.3(5) . . ?
C19 C20 Pt1 134.9(5) . . ?
C19 C20 C16 115.8(7) . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.8(6) . . ?
C35 C34 H34 119.6 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(7) . . ?
C24 C23 H23 119.8 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.4(7) . . ?
C47 C46 H46 119.8 . . ?
C38 C37 H37 119.7 . . ?
C38 C37 C36 120.6(6) . . ?
C36 C37 H37 119.7 . . ?
N1 C8 C5 112.6(6) . . ?
N1 C8 C9 117.8(7) . . ?
C9 C8 C5 129.5(7) . . ?
C45 C50 H50 120.5 . . ?
C49 C50 H50 120.5 . . ?
C49 C50 C45 118.9(7) . . ?
C12 C16 C20 118.7(6) . . ?
C12 C16 C15 118.2(7) . . ?
C15 C16 C20 123.0(7) . . ?
C40 C39 P2 121.7(5) . . ?
C44 C39 P2 119.0(5) . . ?
C44 C39 C40 119.3(6) . . ?
Pt1 C4 Au1 77.2(2) . . ?
C3 C4 Pt1 130.8(5) . . ?
C3 C4 Au1 102.2(4) . . ?
C3 C4 C5 115.8(7) . . ?
C5 C4 Pt1 111.4(5) . . ?
C5 C4 Au1 105.8(4) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C29 C28 C27 120.4(6) . . ?
C33 C38 H38 119.8 . . ?
C37 C38 C33 120.3(6) . . ?
C37 C38 H38 119.8 . . ?
C51 C56 H56 120.3 . . ?
C55 C56 C51 119.4(7) . . ?
C55 C56 H56 120.3 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.7(6) . . ?
C36 C35 H35 120.2 . . ?
C28 C27 P1 120.4(5) . . ?
C32 C27 P1 120.3(5) . . ?
C32 C27 C28 119.3(6) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.2(6) . . ?
C41 C40 H40 119.9 . . ?
C21 C26 H26 120.0 . . ?
C21 C26 C25 120.1(7) . . ?
C25 C26 H26 120.0 . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C49 C48 C47 119.7(7) . . ?
C13 C14 H14 118.7 . . ?
C13 C14 C15 122.7(7) . . ?
C15 C14 H14 118.7 . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.7(7) . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.9(7) . . ?
C25 C24 H24 120.1 . . ?
C37 C36 C35 119.8(6) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C39 C44 H44 119.8 . . ?
C43 C44 C39 120.5(7) . . ?
C43 C44 H44 119.8 . . ?
C55 C54 H54 119.5 . . ?
C55 C54 C53 121.0(7) . . ?
C53 C54 H54 119.5 . . ?
C51 C52 H52 120.1 . . ?
C51 C52 C53 119.9(7) . . ?
C53 C52 H52 120.1 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.1(8) . . ?
C10 C9 H9 120.5 . . ?
N1 C12 C16 114.8(6) . . ?
N1 C12 C11 121.6(8) . . ?
C11 C12 C16 123.4(7) . . ?
C46 C45 P2 119.0(5) . . ?
C46 C45 C50 120.7(6) . . ?
C50 C45 P2 120.3(5) . . ?
C14 C13 H13 119.7 . . ?
C14 C13 C11 120.6(7) . . ?
C11 C13 H13 119.7 . . ?
O1 C2 C3 116.0(6) . . ?
O1 C2 C7 123.3(7) . . ?
C3 C2 C7 120.6(7) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(7) . . ?
C7 C6 H6 119.7 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 C56 119.9(7) . . ?
C54 C55 H55 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(7) . . ?
C30 C29 H29 120.0 . . ?
C9 C10 H10 118.7 . . ?
C9 C10 C11 122.6(7) . . ?
C11 C10 H10 118.7 . . ?
C46 C47 C48 119.1(6) . . ?
C46 C47 H47 120.5 . . ?
C48 C47 H47 120.5 . . ?
C50 C49 C48 121.2(7) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C16 C15 C14 117.7(8) . . ?
C17 C15 C16 118.2(7) . . ?
C17 C15 C14 124.1(7) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 119.0(7) . . ?
C31 C30 H30 120.5 . . ?
C20 C19 H19 118.8 . . ?
C20 C19 C18 122.3(7) . . ?
C18 C19 H19 118.8 . . ?
C42 C43 C44 119.4(7) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.8(7) . . ?
C32 C31 H31 119.1 . . ?
C27 C32 H32 120.3 . . ?
C31 C32 C27 119.5(7) . . ?
C31 C32 H32 120.3 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(7) . . ?
C42 C41 H41 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.1(7) . . ?
C24 C25 H25 120.0 . . ?
C54 C53 C52 119.5(7) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C2 C7 H7 120.3 . . ?
C6 C7 C2 119.3(7) . . ?
C6 C7 H7 120.3 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
F2A C1A S1A 111.5(6) . . ?
F1A C1A S1A 110.7(6) . . ?
F1A C1A F2A 107.3(7) . . ?
F3A C1A S1A 111.5(6) . . ?
F3A C1A F2A 108.0(8) . . ?
F3A C1A F1A 107.6(7) . . ?
C12 C11 C13 117.2(8) . . ?
C12 C11 C10 115.6(7) . . ?
C10 C11 C13 127.2(7) . . ?
C15 C17 H17 119.7 . . ?
C18 C17 C15 120.7(7) . . ?
C18 C17 H17 119.7 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0(8) . . ?
C17 C18 H18 120.0 . . ?
Cl1S C1S H1SA 109.3 . . ?
Cl1S C1S H1SB 109.3 . . ?
Cl2S C1S Cl1S 111.5(5) . . ?
Cl2S C1S H1SA 109.3 . . ?
Cl2S C1S H1SB 109.3 . . ?
H1SA C1S H1SB 108.0 . . ?

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
Pt1 P1 C21 C22 -37.4(5) . . . . ?
Pt1 P1 C21 C26 140.2(5) . . . . ?
Pt1 P1 C33 C34 92.6(5) . . . . ?
Pt1 P1 C33 C38 -82.6(5) . . . . ?
Pt1 P1 C27 C28 166.0(5) . . . . ?
Pt1 P1 C27 C32 -14.5(7) . . . . ?
Pt1 N1 C8 C5 -6.4(8) . . . . ?
Pt1 N1 C8 C9 177.9(5) . . . . ?
Pt1 N1 C12 C16 5.4(8) . . . . ?
Pt1 N1 C12 C11 -177.8(5) . . . . ?
Pt1 C20 C16 C12 -4.2(8) . . . . ?
Pt1 C20 C16 C15 178.3(5) . . . . ?
Pt1 C20 C19 C18 179.9(5) . . . . ?
Au1 P2 C51 C56 65.2(6) . . . . ?
Au1 P2 C51 C52 -111.3(6) . . . . ?
Au1 P2 C39 C40 -158.9(5) . . . . ?
Au1 P2 C39 C44 23.8(6) . . . . ?
Au1 P2 C45 C46 9.6(6) . . . . ?
Au1 P2 C45 C50 -172.4(5) . . . . ?
P1 C21 C22 C23 176.5(5) . . . . ?
P1 C21 C26 C25 -175.1(6) . . . . ?
P1 C33 C34 C35 -175.2(5) . . . . ?
P1 C33 C38 C37 175.1(5) . . . . ?
P1 C27 C32 C31 -177.3(6) . . . . ?
P2 C51 C56 C55 -175.8(6) . . . . ?
P2 C51 C52 C53 175.9(6) . . . . ?
P2 C39 C40 C41 -176.6(6) . . . . ?
P2 C39 C44 C43 176.4(5) . . . . ?
O1 C2 C7 C6 -179.8(7) . . . . ?
N1 C8 C9 C10 -0.1(10) . . . . ?
N1 C12 C11 C13 -179.8(6) . . . . ?
N1 C12 C11 C10 -0.2(10) . . . . ?
O3A S1A C1A F2A 60.6(7) . . . . ?
O3A S1A C1A F1A -179.9(6) . . . . ?
O3A S1A C1A F3A -60.2(7) . . . . ?
O2A S1A C1A F2A -179.0(6) . . . . ?
O2A S1A C1A F1A -59.5(7) . . . . ?
O2A S1A C1A F3A 60.2(7) . . . . ?
O1A S1A C1A F2A -59.5(7) . . . . ?
O1A S1A C1A F1A 59.9(7) . . . . ?
O1A S1A C1A F3A 179.7(6) . . . . ?
C21 P1 C33 C34 -29.3(6) . . . . ?
C21 P1 C33 C38 155.5(5) . . . . ?
C21 P1 C27 C28 -71.8(6) . . . . ?
C21 P1 C27 C32 107.7(6) . . . . ?
C21 C22 C23 C24 -0.9(10) . . . . ?
C21 C26 C25 C24 -1.7(11) . . . . ?
C3 C2 C7 C6 4.5(10) . . . . ?
C22 C21 C26 C25 2.5(10) . . . . ?
C22 C23 C24 C25 1.7(11) . . . . ?
C51 P2 C39 C40 -33.3(7) . . . . ?
C51 P2 C39 C44 149.4(5) . . . . ?
C51 P2 C45 C46 -112.9(6) . . . . ?
C51 P2 C45 C50 65.1(6) . . . . ?
C51 C56 C55 C54 0.1(12) . . . . ?
C51 C52 C53 C54 -0.8(12) . . . . ?
C5 C8 C9 C10 -174.9(7) . . . . ?
C5 C6 C7 C2 -2.2(11) . . . . ?
C33 P1 C21 C22 88.8(5) . . . . ?
C33 P1 C21 C26 -93.6(6) . . . . ?
C33 P1 C27 C28 38.0(6) . . . . ?
C33 P1 C27 C32 -142.5(6) . . . . ?
C33 C34 C35 C36 0.4(10) . . . . ?
C20 C16 C12 N1 -0.6(9) . . . . ?
C20 C16 C12 C11 -177.3(7) . . . . ?
C20 C16 C15 C14 179.9(6) . . . . ?
C20 C16 C15 C17 1.8(11) . . . . ?
C20 C19 C18 C17 1.8(11) . . . . ?
C34 C33 C38 C37 -0.2(9) . . . . ?
C34 C35 C36 C37 -0.7(10) . . . . ?
C23 C24 C25 C26 -0.4(11) . . . . ?
C8 N1 C12 C16 -175.4(6) . . . . ?
C8 N1 C12 C11 1.4(10) . . . . ?
C8 C5 C4 Pt1 -5.1(7) . . . . ?
C8 C5 C4 Au1 77.0(7) . . . . ?
C8 C5 C4 C3 -170.6(6) . . . . ?
C8 C5 C6 C7 172.7(7) . . . . ?
C8 C9 C10 C11 1.3(11) . . . . ?
C16 C20 C19 C18 -0.2(10) . . . . ?
C16 C12 C11 C13 -3.2(11) . . . . ?
C16 C12 C11 C10 176.4(7) . . . . ?
C16 C15 C17 C18 -0.1(11) . . . . ?
C39 P2 C51 C56 -61.3(6) . . . . ?
C39 P2 C51 C52 122.3(6) . . . . ?
C39 P2 C45 C46 134.0(5) . . . . ?
C39 P2 C45 C50 -48.0(6) . . . . ?
C39 C40 C41 C42 -0.1(11) . . . . ?
C39 C44 C43 C42 0.8(11) . . . . ?
C4 C3 C2 O1 -178.0(6) . . . . ?
C4 C3 C2 C7 -2.0(10) . . . . ?
C4 C5 C8 N1 7.4(9) . . . . ?
C4 C5 C8 C9 -177.6(7) . . . . ?
C4 C5 C6 C7 -2.6(11) . . . . ?
C28 C27 C32 C31 2.2(11) . . . . ?
C28 C29 C30 C31 0.4(12) . . . . ?
C38 C33 C34 C35 0.1(9) . . . . ?
C38 C37 C36 C35 0.5(10) . . . . ?
C56 C51 C52 C53 -0.4(11) . . . . ?
C27 P1 C21 C22 -162.3(5) . . . . ?
C27 P1 C21 C26 15.3(6) . . . . ?
C27 P1 C33 C34 -140.8(5) . . . . ?
C27 P1 C33 C38 43.9(6) . . . . ?
C27 C28 C29 C30 0.5(11) . . . . ?
C40 C39 C44 C43 -1.0(10) . . . . ?
C26 C21 C22 C23 -1.2(10) . . . . ?
C14 C13 C11 C12 3.5(11) . . . . ?
C14 C13 C11 C10 -176.1(8) . . . . ?
C14 C15 C17 C18 -178.1(7) . . . . ?
C36 C37 C38 C33 -0.1(10) . . . . ?
C44 C39 C40 C41 0.7(10) . . . . ?
C52 C51 C56 C55 0.8(11) . . . . ?
C9 C10 C11 C12 -1.1(11) . . . . ?
C9 C10 C11 C13 178.4(7) . . . . ?
C12 N1 C8 C5 174.4(6) . . . . ?
C12 N1 C8 C9 -1.2(10) . . . . ?
C12 C16 C15 C14 2.4(10) . . . . ?
C12 C16 C15 C17 -175.7(7) . . . . ?
C45 P2 C51 C56 -173.8(6) . . . . ?
C45 P2 C51 C52 9.7(7) . . . . ?
C45 P2 C39 C40 79.2(6) . . . . ?
C45 P2 C39 C44 -98.1(6) . . . . ?
C45 C46 C47 C48 -0.1(11) . . . . ?
C45 C50 C49 C48 -0.1(10) . . . . ?
C13 C14 C15 C16 -2.1(11) . . . . ?
C13 C14 C15 C17 175.9(8) . . . . ?
C2 C3 C4 Pt1 -164.7(5) . . . . ?
C2 C3 C4 Au1 111.8(6) . . . . ?
C2 C3 C4 C5 -2.6(10) . . . . ?
C6 C5 C8 N1 -168.1(6) . . . . ?
C6 C5 C8 C9 6.9(11) . . . . ?
C6 C5 C4 Pt1 170.4(5) . . . . ?
C6 C5 C4 Au1 -107.4(7) . . . . ?
C6 C5 C4 C3 5.0(10) . . . . ?
C55 C54 C53 C52 1.7(12) . . . . ?
C29 C28 C27 P1 177.7(6) . . . . ?
C29 C28 C27 C32 -1.8(11) . . . . ?
C29 C30 C31 C32 0.0(13) . . . . ?
C47 C46 C45 P2 178.5(5) . . . . ?
C47 C46 C45 C50 0.4(10) . . . . ?
C47 C48 C49 C50 0.3(11) . . . . ?
C49 C50 C45 P2 -178.3(5) . . . . ?
C49 C50 C45 C46 -0.3(10) . . . . ?
C49 C48 C47 C46 -0.2(11) . . . . ?
C15 C16 C12 N1 177.1(6) . . . . ?
C15 C16 C12 C11 0.3(11) . . . . ?
C15 C14 C13 C11 -0.9(12) . . . . ?
C15 C17 C18 C19 -1.7(11) . . . . ?
C30 C31 C32 C27 -1.3(13) . . . . ?
C19 C20 C16 C12 175.9(6) . . . . ?
C19 C20 C16 C15 -1.6(10) . . . . ?
C43 C42 C41 C40 -0.1(12) . . . . ?
C41 C42 C43 C44 -0.2(12) . . . . ?
C53 C54 C55 C56 -1.4(12) . . . . ?
C1 O1 C2 C3 168.9(6) . . . . ?
C1 O1 C2 C7 -7.0(10) . . . . ?

