# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_jcm12121a_v2_sq
_database_code_depnum_ccdc_archive 'CCDC 2175895'
loop_
_audit_author_name
_audit_author_address
'Jesus Campos'
;CSIC
Spain
;
_audit_update_record             
;
2022-07-14 deposited with the CCDC.	2022-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C136.50 H172 Au F6 N O4 P3 Pt S2'
_chemical_formula_weight         2553.83


_vrf_PLAT971_jcm12121a_v2_sq     
;
PROBLEM: Check Calcd Resid. Dens. .......1.17Ang From C81  
RESPONSE: We do not have a definitive explanation for the
source of this calculated residual density not close to
the heavy scaterers. We do not have a definitive explanation
 for the source of this calculated residual density not
 close to the heavy metals. We have tried to work-out a 
better scaling and absorption model, which has partly 
improved our model but not eliminated these issues. We
 cannot disregard the existence of unaccounted twinning in 
the crystal. We have indeed search for other domains and 
found two additional ones with rotation angles of only 1.5 
and 2.5 degrees (overall around 10% components). Trying to
 model the data as a twin did not offer a better solution 
which we attribute to the very small rotation angle 
associated to the experimental parameters used to run the
 experiment. Attempts to collect a new data series were
 unsuccessful due to the impossibility of growing crystals
 of sufficient quality. This is a cationic bimetallic 
structure of considerable size that tend to form either 
oils or very small pseudo crystalline powder. Besides, 
the crystal shows the presence of voids that seem to be 
filled by 22 molecules of toluene per unit cell. Overall,
 despite some problems found with the overall crystal 
quality/model, the structure is, in our opinion, of notable
 general quality and perfectly fits with all other
 spectroscopic data accumulated for the bimetallic complex.
 Besides, this species presents a structure which is 
similar to our previous works on Pt/Au species with hydride 
ligands and all relevant geometric (and spectroscopic) 
parameters are highly similar to those (see JACS, 2017,
 139, 2944 and ChemEurJ, 2020, 26, 5982), which further 
corroborates the accuracy of our model and structural 
information to be extracted from it.
;

_vrf_PLAT234_jcm12121a_v2_sq     
;
PROBLEM: arge Hirshfeld Difference C85      --C86
RESPONSE: These atoms are part of a librating tBu group. 
Besides, see response to alert PLAT971.
;

_vrf_PLAT242_jcm12121a_v2_sq     
;
PROBLEM: 'MainMol' Ueq as Compared to Neighbors of     C39 Check 
RESPONSE: This is not surprising being the central atom of a
disordered tBu group.
;

_vrf_PLAT342_jcm12121a_v2_sq     
;
PROBLEM: Low Bond Precision on  C-C Bonds . 
RESPONSE: SAME AS PLAT971.
;

_vrf_PLAT412_jcm12121a_v2_sq     
;
PROBLEM: Short Intra XH3 .. XHn     H80      ..H86B. 
RESPONSE: These are associated to calculated H atoms
in disordered tBu groups, which is not surprising.
;

_vrf_PLAT972_jcm12121a_v2_sq     
;
PROBLEM: Check Calcd Resid. Dens.  . 
RESPONSE: SAME as PLAT971.
;

_vrf_PLAT934_jcm12121a_v2_sq     
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers . 
RESPONSE: SAME as PLAT971.
;


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.9936(7)
_cell_length_b                   44.882(2)
_cell_length_c                   21.8761(12)
_cell_angle_alpha                90
_cell_angle_beta                 102.909(2)
_cell_angle_gamma                90
_cell_volume                     13392.2(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9542
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      25.04

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_F_000             5272
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    2.262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3591
_exptl_absorpt_correction_T_max  0.4912
_exptl_absorpt_process_details   ' Apex3 v2016.9-0 (Bruker, 2016)'
_exptl_absorpt_special_details   .
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'IuS 3.0 Microfocus Source'
_diffrn_measurement_device_type  'Bruker D8Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean .
_diffrn_reflns_number            141684
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.824
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             24233
_reflns_number_gt                21686
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          .

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.071 0.000 0.500 2401 577 ' '
2 -0.172 0.500 0.000 2401 577 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains 22 toluene molecules which have
been treated as a diffuse contribution to the overall scattering
without specific atom positions by SQUEEZE/PLATON. These
molecules are found in a volume of 4802 A3 in two voids
per unit cell. This information has been included in the
moiety and sum forumla'
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1334P)²+37.0010P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0105(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         24233
_refine_ls_number_parameters     1064
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0967
_refine_ls_wR_factor_ref         0.2950
_refine_ls_wR_factor_gt          0.2911
_refine_ls_goodness_of_fit_ref   1.558
_refine_ls_restrained_S_all      1.564
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.20617(3) 0.61690(2) 0.37978(2) 0.05338(19) Uani 1 1 d . . . . .
Pt1 Pt 0.24273(3) 0.67292(2) 0.33783(2) 0.03996(18) Uani 1 1 d . . . . .
P1 P 0.1754(3) 0.58463(7) 0.45343(16) 0.0624(8) Uani 1 1 d . . . . .
P2 P 0.40731(18) 0.66744(6) 0.38038(12) 0.0435(6) Uani 1 1 d . . . . .
P3 P 0.07907(17) 0.68175(6) 0.29894(11) 0.0395(5) Uani 1 1 d . . . . .
C1 C 0.1734(12) 0.5456(3) 0.4312(7) 0.074(4) Uani 1 1 d . . . . .
C2 C 0.2546(13) 0.5266(4) 0.4464(9) 0.091(5) Uani 1 1 d . . . . .
C3 C 0.245(2) 0.4960(4) 0.4294(9) 0.107(7) Uani 1 1 d . . . . .
H3 H 0.2999 0.4832 0.4415 0.129 Uiso 1 1 calc R U . . .
C4 C 0.162(3) 0.4849(4) 0.3977(13) 0.139(10) Uani 1 1 d . . . . .
H4 H 0.1597 0.4645 0.3864 0.167 Uiso 1 1 calc R U . . .
C5 C 0.0774(17) 0.5023(4) 0.3799(9) 0.099(5) Uani 1 1 d . . . . .
H5 H 0.0177 0.4938 0.3575 0.119 Uiso 1 1 calc R U . . .
C6 C 0.0827(11) 0.5327(3) 0.3959(7) 0.068(3) Uani 1 1 d . . . . .
C7 C 0.3572(8) 0.5365(3) 0.4764(7) 0.104(5) Uani 1 1 d G U . . .
C8 C 0.3939(10) 0.5304(3) 0.5395(7) 0.116(5) Uani 1 1 d G U . . .
C9 C 0.4873(12) 0.5400(4) 0.5690(6) 0.146(7) Uani 1 1 d G U . . .
H9 H 0.5123 0.5358 0.6122 0.175 Uiso 1 1 calc R U . . .
C10 C 0.5440(8) 0.5557(3) 0.5353(8) 0.133(6) Uani 1 1 d G U . . .
H10 H 0.6078 0.5623 0.5554 0.160 Uiso 1 1 calc R U . . .
C11 C 0.5073(10) 0.5618(3) 0.4721(8) 0.121(6) Uani 1 1 d G U . . .
H11 H 0.5460 0.5725 0.4491 0.145 Uiso 1 1 calc R U . . .
C12 C 0.4139(11) 0.5522(3) 0.4426(6) 0.121(5) Uani 1 1 d G U . . .
C13 C 0.337(2) 0.5128(5) 0.5810(9) 0.133(9) Uani 1 1 d . . . . .
H13A H 0.3314 0.4919 0.5675 0.200 Uiso 1 1 calc R U . . .
H13B H 0.2720 0.5214 0.5769 0.200 Uiso 1 1 calc R U . . .
H13C H 0.3733 0.5138 0.6249 0.200 Uiso 1 1 calc R U . . .
C14 C 0.3683(18) 0.5557(5) 0.3694(12) 0.127(8) Uani 1 1 d . . . . .
H14A H 0.4102 0.5688 0.3508 0.190 Uiso 1 1 calc R U . . .
H14B H 0.3025 0.5643 0.3630 0.190 Uiso 1 1 calc R U . . .
H14C H 0.3642 0.5361 0.3492 0.190 Uiso 1 1 calc R U . . .
C15 C -0.0119(14) 0.5499(3) 0.3705(8) 0.085(5) Uani 1 1 d . . . . .
C16 C -0.0908(14) 0.5483(3) 0.3991(8) 0.086(5) Uani 1 1 d . . . . .
C17 C -0.1787(13) 0.5646(4) 0.3725(11) 0.102(6) Uani 1 1 d . . . . .
H17 H -0.2339 0.5633 0.3910 0.122 Uiso 1 1 calc R U . . .
C18 C -0.1830(15) 0.5827(5) 0.3188(11) 0.103(6) Uani 1 1 d . . . . .
H18 H -0.2380 0.5951 0.3032 0.123 Uiso 1 1 calc R U . . .
C19 C -0.1091(17) 0.5817(4) 0.2917(9) 0.102(7) Uani 1 1 d . . . . .
H19 H -0.1156 0.5932 0.2544 0.122 Uiso 1 1 calc R U . . .
C20 C -0.0174(13) 0.5652(3) 0.3117(6) 0.079(4) Uani 1 1 d . . . . .
C21 C -0.0831(18) 0.5311(5) 0.4592(12) 0.125(7) Uani 1 1 d . . . . .
H21A H -0.1002 0.5442 0.4910 0.187 Uiso 1 1 calc R U . . .
H21B H -0.0158 0.5239 0.4740 0.187 Uiso 1 1 calc R U . . .
H21C H -0.1282 0.5141 0.4517 0.187 Uiso 1 1 calc R U . . .
C22 C 0.0688(17) 0.5653(4) 0.2780(8) 0.105(6) Uani 1 1 d . . . . .
H22A H 0.0504 0.5768 0.2391 0.157 Uiso 1 1 calc R U . . .
H22B H 0.1265 0.5744 0.3054 0.157 Uiso 1 1 calc R U . . .
H22C H 0.0841 0.5448 0.2682 0.157 Uiso 1 1 calc R U . . .
C23 C 0.4792(7) 0.7015(3) 0.4076(5) 0.048(2) Uani 1 1 d . . . . .
C24 C 0.4956(8) 0.7104(3) 0.4700(5) 0.049(2) Uani 1 1 d . . . . .
C26 C 0.6017(9) 0.7504(3) 0.4500(7) 0.070(3) Uani 1 1 d . . . . .
H26 H 0.6422 0.7671 0.4638 0.084 Uiso 1 1 calc R U . . .
C27 C 0.5838(9) 0.7416(3) 0.3882(5) 0.062(3) Uani 1 1 d . . . . .
H27 H 0.6149 0.7519 0.3601 0.074 Uiso 1 1 calc R U . . .
C29 C 0.4542(7) 0.6969(3) 0.5190(5) 0.048(2) Uani 1 1 d . . . . .
C30 C 0.5136(9) 0.6824(3) 0.5703(4) 0.054(3) Uani 1 1 d . . . . .
H30 H 0.5819 0.6804 0.5726 0.065 Uiso 1 1 calc R U . . .
C31 C 0.4732(11) 0.6709(3) 0.6179(6) 0.060(3) Uani 1 1 d . . . . .
C32 C 0.3702(11) 0.6749(3) 0.6137(6) 0.065(3) Uani 1 1 d . . . . .
H32 H 0.3418 0.6666 0.6453 0.078 Uiso 1 1 calc R U . . .
C33 C 0.3120(8) 0.6902(3) 0.5663(5) 0.054(3) Uani 1 1 d . . . . .
C34 C 0.3525(7) 0.7007(3) 0.5170(4) 0.046(2) Uani 1 1 d . . . . .
H34 H 0.3116 0.7103 0.4822 0.056 Uiso 1 1 calc R U . . .
C35 C 0.5368(11) 0.6522(3) 0.6722(5) 0.067(3) Uani 1 1 d . . . . .
C36 C 0.6454(15) 0.6637(5) 0.6839(9) 0.113(7) Uani 1 1 d . . . . .
H36A H 0.6823 0.6565 0.7246 0.170 Uiso 1 1 calc R U . . .
H36B H 0.6457 0.6856 0.6837 0.170 Uiso 1 1 calc R U . . .
H36C H 0.6758 0.6563 0.6506 0.170 Uiso 1 1 calc R U . . .
C37 C 0.4996(15) 0.6548(5) 0.7315(6) 0.103(7) Uani 1 1 d . . . . .
H37A H 0.5312 0.6718 0.7562 0.155 Uiso 1 1 calc R U . . .
H37B H 0.5151 0.6365 0.7562 0.155 Uiso 1 1 calc R U . . .
H37C H 0.4285 0.6578 0.7209 0.155 Uiso 1 1 calc R U . . .
C38 C 0.5356(18) 0.6200(4) 0.6494(9) 0.116(7) Uani 1 1 d . . . . .
H38A H 0.5959 0.6099 0.6709 0.174 Uiso 1 1 calc R U . . .
H38B H 0.5311 0.6198 0.6041 0.174 Uiso 1 1 calc R U . . .
H38C H 0.4788 0.6096 0.6587 0.174 Uiso 1 1 calc R U . . .
C39 C 0.2042(9) 0.6949(3) 0.5679(6) 0.059(3) Uani 1 1 d . . . . .
C40 C 0.1637(15) 0.7257(5) 0.5288(12) 0.120(7) Uani 1 1 d . . . . .
H40A H 0.0947 0.7288 0.5297 0.180 Uiso 1 1 calc R U . . .
H40B H 0.1699 0.7238 0.4853 0.180 Uiso 1 1 calc R U . . .
H40C H 0.2025 0.7428 0.5484 0.180 Uiso 1 1 calc R U . . .
C41 C 0.1421(17) 0.6722(6) 0.523(2) 0.182(16) Uani 1 1 d . . . . .
H41A H 0.1623 0.6722 0.4832 0.272 Uiso 1 1 calc R U . . .
H41B H 0.0727 0.6777 0.5163 0.272 Uiso 1 1 calc R U . . .
H41C H 0.1518 0.6523 0.5421 0.272 Uiso 1 1 calc R U . . .
C42 C 0.1834(19) 0.6986(9) 0.6295(13) 0.175(14) Uani 1 1 d . . . . .
H42A H 0.1284 0.7124 0.6268 0.262 Uiso 1 1 calc R U . . .
H42B H 0.2414 0.7066 0.6585 0.262 Uiso 1 1 calc R U . . .
H42C H 0.1663 0.6792 0.6448 0.262 Uiso 1 1 calc R U . . .
C43 C 0.5092(7) 0.7125(3) 0.2965(4) 0.047(2) Uani 1 1 d . . . . .
C44 C 0.5882(7) 0.7019(2) 0.2738(4) 0.042(2) Uani 1 1 d . . . . .
H44 H 0.6473 0.6966 0.3024 0.051 Uiso 1 1 calc R U . . .
C45 C 0.5809(7) 0.6990(3) 0.2082(4) 0.045(2) Uani 1 1 d . . . . .
C46 C 0.4957(7) 0.7088(3) 0.1684(5) 0.049(2) Uani 1 1 d . . . . .
H46 H 0.4899 0.7071 0.1244 0.059 Uiso 1 1 calc R U . . .
C47 C 0.4180(8) 0.7211(3) 0.1902(5) 0.059(3) Uani 1 1 d . . . . .
C48 C 0.4241(7) 0.7222(3) 0.2545(5) 0.050(2) Uani 1 1 d . . . . .
H48 H 0.3704 0.7296 0.2700 0.059 Uiso 1 1 calc R U . . .
C49 C 0.6679(9) 0.6865(3) 0.1857(5) 0.063(3) Uani 1 1 d . . . . .
C50 C 0.6825(12) 0.6539(4) 0.2108(8) 0.086(4) Uani 1 1 d . . . . .
H50A H 0.6651 0.6527 0.2517 0.130 Uiso 1 1 calc R U . . .
H50B H 0.7512 0.6481 0.2152 0.130 Uiso 1 1 calc R U . . .
H50C H 0.6404 0.6404 0.1812 0.130 Uiso 1 1 calc R U . . .
C51 C 0.7597(9) 0.7063(4) 0.2106(7) 0.077(4) Uani 1 1 d . . . . .
H51A H 0.7403 0.7273 0.2081 0.115 Uiso 1 1 calc R U . . .
H51B H 0.8081 0.7030 0.1851 0.115 Uiso 1 1 calc R U . . .
H51C H 0.7886 0.7011 0.2544 0.115 Uiso 1 1 calc R U . . .
C52 C 0.6475(11) 0.6862(5) 0.1132(6) 0.096(6) Uani 1 1 d . . . . .
H52A H 0.5891 0.6742 0.0966 0.144 Uiso 1 1 calc R U . . .
H52B H 0.7040 0.6777 0.0998 0.144 Uiso 1 1 calc R U . . .
H52C H 0.6365 0.7067 0.0974 0.144 Uiso 1 1 calc R U . . .
C53 C 0.3271(8) 0.7343(4) 0.1443(5) 0.063(3) Uani 1 1 d . . . . .
C54 C 0.2460(9) 0.7439(5) 0.1757(7) 0.095(6) Uani 1 1 d . . . . .
H54A H 0.2659 0.7621 0.2001 0.142 Uiso 1 1 calc R U . . .
H54B H 0.2334 0.7280 0.2037 0.142 Uiso 1 1 calc R U . . .
H54C H 0.1862 0.7478 0.1436 0.142 Uiso 1 1 calc R U . . .
C55 C 0.2791(11) 0.7085(4) 0.0944(9) 0.092(5) Uani 1 1 d . . . . .
H55A H 0.2312 0.7175 0.0598 0.137 Uiso 1 1 calc R U . . .
H55B H 0.2463 0.6937 0.1155 0.137 Uiso 1 1 calc R U . . .
H55C H 0.3309 0.6988 0.0780 0.137 Uiso 1 1 calc R U . . .
C56 C 0.3627(12) 0.7588(5) 0.1069(8) 0.101(6) Uani 1 1 d . . . . .
H56A H 0.3064 0.7701 0.0835 0.151 Uiso 1 1 calc R U . . .
H56B H 0.3980 0.7498 0.0774 0.151 Uiso 1 1 calc R U . . .
H56C H 0.4067 0.7721 0.1355 0.151 Uiso 1 1 calc R U . . .
C57 C 0.4359(10) 0.6410(3) 0.4461(5) 0.062(3) Uani 1 1 d . . . . .
H57A H 0.5072 0.6388 0.4600 0.094 Uiso 1 1 calc R U . . .
H57B H 0.4068 0.6215 0.4325 0.094 Uiso 1 1 calc R U . . .
H57C H 0.4090 0.6484 0.4809 0.094 Uiso 1 1 calc R U . . .
C58 C 0.4726(9) 0.6487(3) 0.3262(6) 0.063(3) Uani 1 1 d . . . . .
H58A H 0.4624 0.6599 0.2868 0.095 Uiso 1 1 calc R U . . .
H58B H 0.4471 0.6284 0.3177 0.095 Uiso 1 1 calc R U . . .
H58C H 0.5429 0.6478 0.3455 0.095 Uiso 1 1 calc R U . . .
C59 C 0.0402(6) 0.7039(2) 0.2258(4) 0.039(2) Uani 1 1 d . . . . .
C60 C 0.0205(7) 0.7338(2) 0.2281(5) 0.044(2) Uani 1 1 d . . . . .
C61 C -0.0268(7) 0.7481(3) 0.1712(5) 0.050(2) Uani 1 1 d . . . . .
H61 H -0.0451 0.7684 0.1731 0.060 Uiso 1 1 calc R U . . .
C62 C -0.0471(9) 0.7346(3) 0.1149(5) 0.059(3) Uani 1 1 d . . . . .
H62 H -0.0791 0.7448 0.0779 0.071 Uiso 1 1 calc R U . . .
C63 C -0.0190(7) 0.7050(3) 0.1135(5) 0.051(2) Uani 1 1 d . . . . .
H63 H -0.0297 0.6950 0.0743 0.061 Uiso 1 1 calc R U . . .
C64 C 0.0247(7) 0.6893(2) 0.1682(5) 0.045(2) Uani 1 1 d . . . . .
C65 C 0.0385(8) 0.7540(3) 0.2844(5) 0.050(2) Uani 1 1 d . . . . .
C66 C 0.1325(7) 0.7628(2) 0.3141(5) 0.045(2) Uani 1 1 d . . . . .
H66 H 0.1869 0.7548 0.3002 0.054 Uiso 1 1 calc R U . . .
C67 C 0.1489(9) 0.7831(2) 0.3638(5) 0.055(3) Uani 1 1 d . . . . .
C68 C 0.0695(8) 0.7935(3) 0.3825(5) 0.053(3) Uani 1 1 d . . . . .
H68 H 0.0795 0.8071 0.4167 0.064 Uiso 1 1 calc R U . . .
C69 C -0.0312(9) 0.7850(3) 0.3529(6) 0.056(3) Uani 1 1 d . . . . .
C70 C -0.0425(8) 0.7657(2) 0.3048(5) 0.048(2) Uani 1 1 d . . . . .
H70 H -0.1067 0.7598 0.2839 0.058 Uiso 1 1 calc R U . . .
C71 C 0.2529(8) 0.7946(3) 0.3937(6) 0.062(3) Uani 1 1 d . U . . .
C72 C 0.2617(13) 0.8245(4) 0.3661(12) 0.111(6) Uani 1 1 d . U . . .
H72A H 0.3150 0.8356 0.3933 0.166 Uiso 1 1 calc R U . . .
H72B H 0.2000 0.8354 0.3623 0.166 Uiso 1 1 calc R U . . .
H72C H 0.2760 0.8221 0.3245 0.166 Uiso 1 1 calc R U . . .
C73 C 0.3320(11) 0.7718(5) 0.3893(13) 0.120(6) Uani 1 1 d . U . . .
H73A H 0.3252 0.7658 0.3454 0.181 Uiso 1 1 calc R U . . .
H73B H 0.3968 0.7807 0.4049 0.181 Uiso 1 1 calc R U . . .
H73C H 0.3248 0.7543 0.4147 0.181 Uiso 1 1 calc R U . . .
C74 C 0.2687(18) 0.8024(7) 0.4609(10) 0.135(7) Uani 1 1 d . U . . .
H74A H 0.2647 0.7843 0.4854 0.203 Uiso 1 1 calc R U . . .
H74B H 0.3335 0.8115 0.4751 0.203 Uiso 1 1 calc R U . . .
H74C H 0.2182 0.8166 0.4669 0.203 Uiso 1 1 calc R U . . .
C75 C -0.1159(11) 0.7981(4) 0.3767(10) 0.098(5) Uani 1 1 d . U . . .
C76 C -0.1150(19) 0.7858(8) 0.4380(14) 0.163(8) Uani 1 1 d . U . . .
H76A H -0.1695 0.7942 0.4538 0.244 Uiso 1 1 calc R U . . .
H76B H -0.1221 0.7641 0.4347 0.244 Uiso 1 1 calc R U . . .
H76C H -0.0529 0.7907 0.4669 0.244 Uiso 1 1 calc R U . . .
C77 C -0.113(2) 0.8333(6) 0.3711(14) 0.141(7) Uani 1 1 d . U . . .
H77A H -0.0473 0.8396 0.3684 0.211 Uiso 1 1 calc R U . . .
H77B H -0.1300 0.8423 0.4082 0.211 Uiso 1 1 calc R U . . .
H77C H -0.1607 0.8397 0.3334 0.211 Uiso 1 1 calc R U . . .
C78 C -0.2213(13) 0.7889(6) 0.3294(12) 0.126(6) Uani 1 1 d . U . . .
H78A H -0.2203 0.7947 0.2864 0.189 Uiso 1 1 calc R U . . .
H78B H -0.2750 0.7994 0.3425 0.189 Uiso 1 1 calc R U . . .
H78C H -0.2312 0.7674 0.3314 0.189 Uiso 1 1 calc R U . . .
C79 C 0.0457(8) 0.6565(3) 0.1548(5) 0.050(2) Uani 1 1 d . . . . .
C80 C 0.1414(9) 0.6459(3) 0.1681(5) 0.058(3) Uani 1 1 d . . . . .
H80 H 0.1941 0.6578 0.1901 0.070 Uiso 1 1 calc R U . . .
C81 C 0.1576(8) 0.6169(3) 0.1477(5) 0.057(3) Uani 1 1 d . . . . .
C82 C 0.0782(11) 0.6000(3) 0.1171(7) 0.072(4) Uani 1 1 d . . . . .
H82 H 0.0902 0.5806 0.1033 0.087 Uiso 1 1 calc R U . . .
C83 C -0.0166(9) 0.6099(3) 0.1056(6) 0.060(3) Uani 1 1 d . . . . .
C84 C -0.0344(11) 0.6386(3) 0.1266(5) 0.066(3) Uani 1 1 d . . . . .
H84 H -0.0996 0.6458 0.1217 0.079 Uiso 1 1 calc R U . . .
C85 C 0.2632(13) 0.6033(4) 0.1561(7) 0.086(5) Uani 1 1 d . . . . .
C86 C 0.3339(16) 0.6274(7) 0.1700(14) 0.149(11) Uani 1 1 d . . . . .
H86A H 0.3951 0.6200 0.1966 0.224 Uiso 1 1 calc R U . . .
H86B H 0.3075 0.6434 0.1921 0.224 Uiso 1 1 calc R U . . .
H86C H 0.3468 0.6352 0.1308 0.224 Uiso 1 1 calc R U . . .
C87 C 0.2898(17) 0.5853(6) 0.2139(12) 0.143(11) Uani 1 1 d . . . . .
H87A H 0.3532 0.5756 0.2159 0.214 Uiso 1 1 calc R U . . .
H87B H 0.2395 0.5700 0.2136 0.214 Uiso 1 1 calc R U . . .
H87C H 0.2943 0.5982 0.2505 0.214 Uiso 1 1 calc R U . . .
C88 C 0.2789(14) 0.5898(7) 0.0977(11) 0.140(10) Uani 1 1 d . . . . .
H88A H 0.2761 0.6053 0.0659 0.209 Uiso 1 1 calc R U . . .
H88B H 0.2278 0.5750 0.0825 0.209 Uiso 1 1 calc R U . . .
H88C H 0.3433 0.5801 0.1058 0.209 Uiso 1 1 calc R U . . .
C89 C -0.1004(12) 0.5896(4) 0.0749(9) 0.094(5) Uani 1 1 d . U . . .
C90 C -0.1953(14) 0.5993(5) 0.0805(12) 0.131(8) Uani 1 1 d . U . . .
H90A H -0.2452 0.5910 0.0461 0.197 Uiso 1 1 calc R U . . .
H90B H -0.1982 0.6212 0.0785 0.197 Uiso 1 1 calc R U . . .
H90C H -0.2076 0.5926 0.1207 0.197 Uiso 1 1 calc R U . . .
C91 C -0.1022(15) 0.5897(8) 0.0041(10) 0.157(10) Uani 1 1 d . U . . .
H91A H -0.0384 0.5831 -0.0024 0.235 Uiso 1 1 calc R U . . .
H91B H -0.1534 0.5761 -0.0177 0.235 Uiso 1 1 calc R U . . .
H91C H -0.1158 0.6099 -0.0125 0.235 Uiso 1 1 calc R U . . .
C92 C 0.0257(8) 0.6987(3) 0.3586(5) 0.055(3) Uani 1 1 d . . . . .
H92A H -0.0388 0.7069 0.3392 0.082 Uiso 1 1 calc R U . . .
H92B H 0.0686 0.7147 0.3793 0.082 Uiso 1 1 calc R U . . .
H92C H 0.0185 0.6836 0.3897 0.082 Uiso 1 1 calc R U . . .
C93 C -0.095(2) 0.5592(6) 0.0982(12) 0.169(13) Uani 1 1 d . . . . .
H93A H -0.0319 0.5561 0.1278 0.253 Uiso 1 1 calc R U . . .
H93B H -0.1008 0.5453 0.0630 0.253 Uiso 1 1 calc R U . . .
H93C H -0.1484 0.5557 0.1196 0.253 Uiso 1 1 calc R U . . .
C94 C 0.0031(7) 0.6480(2) 0.2828(5) 0.046(2) Uani 1 1 d . . . . .
H94A H -0.0002 0.6384 0.3225 0.070 Uiso 1 1 calc R U . . .
H94B H 0.0322 0.6342 0.2573 0.070 Uiso 1 1 calc R U . . .
H94C H -0.0631 0.6534 0.2600 0.070 Uiso 1 1 calc R U . . .
C95 C 0.5608(7) 0.7347(3) 0.4916(5) 0.054(3) Uani 1 1 d . . . . .
H95 H 0.5757 0.7400 0.5347 0.065 Uiso 1 1 calc R U . . .
C96 C 0.2544(12) 0.5907(3) 0.5234(6) 0.073(4) Uani 1 1 d . . . . .
H96A H 0.2905 0.5745 0.5454 0.088 Uiso 1 1 calc R U . . .
H96B H 0.2626 0.6102 0.5406 0.088 Uiso 1 1 calc R U . . .
C97 C 0.0584(13) 0.5928(3) 0.4757(9) 0.087(5) Uani 1 1 d . . . . .
H97A H 0.0412 0.5761 0.5002 0.130 Uiso 1 1 calc R U . . .
H97B H 0.0066 0.5955 0.4378 0.130 Uiso 1 1 calc R U . . .
H97C H 0.0653 0.6110 0.5011 0.130 Uiso 1 1 calc R U . . .
C98 C 0.5222(7) 0.7184(3) 0.3661(5) 0.050(2) Uani 1 1 d . . . . .
C100 C 0.8052(15) 0.6833(5) 0.4601(10) 0.105(6) Uani 1 1 d D . . . .
S1 S 0.8086(3) 0.64573(10) 0.42953(19) 0.0814(10) Uani 1 1 d D . . . .
F1 F 0.7398(9) 0.6875(3) 0.4901(7) 0.130(5) Uani 1 1 d . . . . .
F2 F 0.8907(9) 0.6910(3) 0.4936(6) 0.127(4) Uani 1 1 d . . . . .
F3 F 0.7839(12) 0.7026(3) 0.4086(7) 0.139(5) Uani 1 1 d . . . . .
N1 N 0.8455(11) 0.6265(4) 0.4897(7) 0.096(4) Uani 1 1 d . . . . .
O1 O 0.7063(8) 0.6404(4) 0.3970(7) 0.118(5) Uani 1 1 d . . . . .
O2 O 0.8809(13) 0.6475(3) 0.3950(7) 0.124(5) Uani 1 1 d . . . . .
S2 S 0.7796(6) 0.61317(17) 0.5298(4) 0.154(3) Uani 1 1 d D U . . .
O3 O 0.6918(13) 0.6282(4) 0.5299(8) 0.143(5) Uani 1 1 d . U . . .
O4 O 0.7672(18) 0.5808(4) 0.5213(14) 0.216(8) Uani 1 1 d D U . . .
C101 C 0.8587(18) 0.6262(5) 0.6035(13) 0.228(8) Uani 1 1 d D U . . .
F4 F 0.859(2) 0.6571(6) 0.6105(10) 0.247(8) Uani 1 1 d D U . . .
F5 F 0.824(2) 0.6143(6) 0.6527(12) 0.270(9) Uani 1 1 d D U . . .
F6 F 0.9550(18) 0.6172(6) 0.6095(10) 0.264(9) Uani 1 1 d D 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
Au1 P1 2.278(3) . ?
Au1 Pt1 2.7631(6) . ?
Pt1 P3 2.292(2) . ?
Pt1 P2 2.296(2) . ?
P1 C96 1.698(16) . ?
P1 C1 1.816(15) . ?
P1 C97 1.846(16) . ?
P2 C57 1.840(12) . ?
P2 C58 1.852(11) . ?
P2 C23 1.853(12) . ?
P3 C92 1.809(12) . ?
P3 C94 1.839(10) . ?
P3 C59 1.860(10) . ?
C1 C2 1.40(2) . ?
C1 C6 1.45(2) . ?
C2 C3 1.42(3) . ?
C2 C7 1.51(2) . ?
C3 C4 1.30(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.40(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.40(2) . ?
C5 H5 0.9500 . ?
C6 C15 1.53(2) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 C13 1.55(3) . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C14 1.60(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.39(3) . ?
C15 C20 1.44(2) . ?
C16 C17 1.44(2) . ?
C16 C21 1.51(3) . ?
C17 C18 1.42(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.30(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.46(3) . ?
C19 H19 0.9500 . ?
C20 C22 1.55(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.392(15) . ?
C23 C98 1.416(16) . ?
C24 C95 1.432(16) . ?
C24 C29 1.460(16) . ?
C26 C95 1.371(18) . ?
C26 C27 1.377(18) . ?
C26 H26 0.9500 . ?
C27 C98 1.370(17) . ?
C27 H27 0.9500 . ?
C29 C30 1.399(15) . ?
C29 C34 1.424(13) . ?
C30 C31 1.390(18) . ?
C30 H30 0.9500 . ?
C31 C32 1.44(2) . ?
C31 C35 1.559(18) . ?
C32 C33 1.352(19) . ?
C32 H32 0.9500 . ?
C33 C34 1.406(16) . ?
C33 C39 1.532(16) . ?
C34 H34 0.9500 . ?
C35 C37 1.506(19) . ?
C35 C38 1.53(2) . ?
C35 C36 1.57(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C42 1.45(3) . ?
C39 C41 1.54(3) . ?
C39 C40 1.66(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.392(14) . ?
C43 C48 1.401(14) . ?
C43 C98 1.517(14) . ?
C44 C45 1.422(13) . ?
C44 H44 0.9500 . ?
C45 C46 1.381(15) . ?
C45 C49 1.519(15) . ?
C46 C47 1.396(16) . ?
C46 H46 0.9500 . ?
C47 C48 1.391(15) . ?
C47 C53 1.550(16) . ?
C48 H48 0.9500 . ?
C49 C52 1.547(16) . ?
C49 C51 1.56(2) . ?
C49 C50 1.56(2) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.513(16) . ?
C53 C56 1.52(2) . ?
C53 C55 1.63(2) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.374(14) . ?
C59 C64 1.394(14) . ?
C60 C61 1.425(14) . ?
C60 C65 1.503(14) . ?
C61 C62 1.343(17) . ?
C61 H61 0.9500 . ?
C62 C63 1.389(18) . ?
C62 H62 0.9500 . ?
C63 C64 1.404(15) . ?
C63 H63 0.9500 . ?
C64 C79 1.543(16) . ?
C65 C66 1.388(15) . ?
C65 C70 1.408(16) . ?
C66 C67 1.399(16) . ?
C66 H66 0.9500 . ?
C67 C68 1.350(17) . ?
C67 C71 1.545(16) . ?
C68 C69 1.464(17) . ?
C68 H68 0.9500 . ?
C69 C70 1.345(16) . ?
C69 C75 1.517(17) . ?
C70 H70 0.9500 . ?
C71 C74 1.48(2) . ?
C71 C72 1.49(2) . ?
C71 C73 1.53(2) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.45(3) . ?
C75 C77 1.58(3) . ?
C75 C78 1.65(3) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.388(16) . ?
C79 C84 1.404(18) . ?
C80 C81 1.413(18) . ?
C80 H80 0.9500 . ?
C81 C82 1.387(18) . ?
C81 C85 1.57(2) . ?
C82 C83 1.37(2) . ?
C82 H82 0.9500 . ?
C83 C84 1.410(17) . ?
C83 C89 1.519(18) . ?
C84 H84 0.9500 . ?
C85 C86 1.45(3) . ?
C85 C87 1.48(3) . ?
C85 C88 1.48(2) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.43(3) . ?
C89 C93 1.45(3) . ?
C89 C91 1.54(3) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95 0.9500 . ?
C96 H96A 0.9500 . ?
C96 H96B 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C100 F1 1.25(2) . ?
C100 F2 1.30(2) . ?
C100 F3 1.40(3) . ?
C100 S1 1.82(2) . ?
S1 O2 1.394(13) . ?
S1 O1 1.469(12) . ?
S1 N1 1.561(15) . ?
N1 S2 1.530(16) . ?
S2 O3 1.402(15) . ?
S2 O4 1.471(16) . ?
S2 C101 1.84(3) . ?
C101 F5 1.38(2) . ?
C101 F6 1.38(2) . ?
C101 F4 1.39(2) . ?

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 Au1 Pt1 153.09(9) . . ?
P3 Pt1 P2 175.76(10) . . ?
P3 Pt1 Au1 92.11(7) . . ?
P2 Pt1 Au1 90.65(7) . . ?
C96 P1 C1 111.3(7) . . ?
C96 P1 C97 99.7(8) . . ?
C1 P1 C97 107.5(7) . . ?
C96 P1 Au1 110.4(5) . . ?
C1 P1 Au1 114.7(5) . . ?
C97 P1 Au1 112.4(6) . . ?
C57 P2 C58 98.9(6) . . ?
C57 P2 C23 105.9(5) . . ?
C58 P2 C23 105.7(5) . . ?
C57 P2 Pt1 114.2(5) . . ?
C58 P2 Pt1 112.5(4) . . ?
C23 P2 Pt1 117.7(3) . . ?
C92 P3 C94 99.8(5) . . ?
C92 P3 C59 107.9(5) . . ?
C94 P3 C59 103.3(4) . . ?
C92 P3 Pt1 110.1(4) . . ?
C94 P3 Pt1 114.5(3) . . ?
C59 P3 Pt1 119.2(3) . . ?
C2 C1 C6 116.7(14) . . ?
C2 C1 P1 124.1(14) . . ?
C6 C1 P1 119.2(11) . . ?
C1 C2 C3 120(2) . . ?
C1 C2 C7 124.6(15) . . ?
C3 C2 C7 115.2(16) . . ?
C4 C3 C2 122(2) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 121.9(17) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 119(2) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C5 C6 C1 120.8(15) . . ?
C5 C6 C15 114.2(14) . . ?
C1 C6 C15 125.0(11) . . ?
C8 C7 C12 120.0 . . ?
C8 C7 C2 118.6(12) . . ?
C12 C7 C2 121.4(12) . . ?
C7 C8 C9 120.0 . . ?
C7 C8 C13 124.1(14) . . ?
C9 C8 C13 115.9(14) . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 C14 124.0(13) . . ?
C7 C12 C14 115.8(13) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 122.6(17) . . ?
C16 C15 C6 121.3(14) . . ?
C20 C15 C6 115.7(16) . . ?
C15 C16 C17 119.0(17) . . ?
C15 C16 C21 120.9(18) . . ?
C17 C16 C21 120.0(19) . . ?
C18 C17 C16 120(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 118(2) . . ?
C19 C18 H18 121.1 . . ?
C17 C18 H18 121.1 . . ?
C18 C19 C20 127.8(19) . . ?
C18 C19 H19 116.1 . . ?
C20 C19 H19 116.1 . . ?
C15 C20 C19 112.0(17) . . ?
C15 C20 C22 122.2(16) . . ?
C19 C20 C22 125.6(16) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C98 118.3(11) . . ?
C24 C23 P2 120.8(9) . . ?
C98 C23 P2 120.8(8) . . ?
C23 C24 C95 119.7(10) . . ?
C23 C24 C29 126.4(11) . . ?
C95 C24 C29 113.8(9) . . ?
C95 C26 C27 119.6(12) . . ?
C95 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C98 C27 C26 121.7(11) . . ?
C98 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C30 C29 C34 119.4(10) . . ?
C30 C29 C24 121.3(10) . . ?
C34 C29 C24 119.1(9) . . ?
C31 C30 C29 120.3(11) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 118.4(11) . . ?
C30 C31 C35 120.8(12) . . ?
C32 C31 C35 120.7(12) . . ?
C33 C32 C31 122.5(12) . . ?
C33 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
C32 C33 C34 118.7(11) . . ?
C32 C33 C39 118.8(11) . . ?
C34 C33 C39 122.5(11) . . ?
C33 C34 C29 120.5(10) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
C37 C35 C38 111.9(15) . . ?
C37 C35 C31 111.6(12) . . ?
C38 C35 C31 107.2(10) . . ?
C37 C35 C36 110.0(14) . . ?
C38 C35 C36 107.6(16) . . ?
C31 C35 C36 108.3(12) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C42 C39 C33 116.1(14) . . ?
C42 C39 C41 117(2) . . ?
C33 C39 C41 108.3(14) . . ?
C42 C39 C40 105.6(19) . . ?
C33 C39 C40 109.3(12) . . ?
C41 C39 C40 98.4(17) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 120.0(9) . . ?
C44 C43 C98 119.4(8) . . ?
C48 C43 C98 119.9(9) . . ?
C43 C44 C45 120.5(9) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 117.6(9) . . ?
C46 C45 C49 123.7(9) . . ?
C44 C45 C49 118.6(9) . . ?
C45 C46 C47 122.7(9) . . ?
C45 C46 H46 118.7 . . ?
C47 C46 H46 118.7 . . ?
C48 C47 C46 118.9(10) . . ?
C48 C47 C53 119.8(10) . . ?
C46 C47 C53 121.3(10) . . ?
C47 C48 C43 120.2(9) . . ?
C47 C48 H48 119.9 . . ?
C43 C48 H48 119.9 . . ?
C45 C49 C52 110.9(10) . . ?
C45 C49 C51 109.5(11) . . ?
C52 C49 C51 108.2(13) . . ?
C45 C49 C50 106.5(10) . . ?
C52 C49 C50 109.4(14) . . ?
C51 C49 C50 112.3(11) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C56 114.1(15) . . ?
C54 C53 C47 113.9(10) . . ?
C56 C53 C47 107.7(10) . . ?
C54 C53 C55 105.5(12) . . ?
C56 C53 C55 106.7(13) . . ?
C47 C53 C55 108.6(12) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
P2 C57 H57A 109.5 . . ?
P2 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
P2 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
P2 C58 H58A 109.5 . . ?
P2 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
P2 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C64 120.2(9) . . ?
C60 C59 P3 120.9(8) . . ?
C64 C59 P3 118.8(8) . . ?
C59 C60 C61 117.6(9) . . ?
C59 C60 C65 128.3(9) . . ?
C61 C60 C65 114.0(9) . . ?
C62 C61 C60 124.2(11) . . ?
C62 C61 H61 117.9 . . ?
C60 C61 H61 117.9 . . ?
C61 C62 C63 116.5(10) . . ?
C61 C62 H62 121.7 . . ?
C63 C62 H62 121.7 . . ?
C62 C63 C64 122.2(10) . . ?
C62 C63 H63 118.9 . . ?
C64 C63 H63 118.9 . . ?
C59 C64 C63 118.9(10) . . ?
C59 C64 C79 128.5(9) . . ?
C63 C64 C79 112.5(9) . . ?
C66 C65 C70 119.4(10) . . ?
C66 C65 C60 121.5(10) . . ?
C70 C65 C60 118.9(9) . . ?
C65 C66 C67 121.5(10) . . ?
C65 C66 H66 119.2 . . ?
C67 C66 H66 119.2 . . ?
C68 C67 C66 117.2(10) . . ?
C68 C67 C71 121.2(11) . . ?
C66 C67 C71 121.5(11) . . ?
C67 C68 C69 123.5(11) . . ?
C67 C68 H68 118.3 . . ?
C69 C68 H68 118.3 . . ?
C70 C69 C68 116.6(10) . . ?
C70 C69 C75 123.8(12) . . ?
C68 C69 C75 119.6(12) . . ?
C69 C70 C65 121.7(10) . . ?
C69 C70 H70 119.1 . . ?
C65 C70 H70 119.1 . . ?
C74 C71 C72 100.6(17) . . ?
C74 C71 C73 105.8(17) . . ?
C72 C71 C73 116.8(16) . . ?
C74 C71 C67 114.6(14) . . ?
C72 C71 C67 106.6(11) . . ?
C73 C71 C67 112.2(11) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C69 108.8(18) . . ?
C76 C75 C77 117(2) . . ?
C69 C75 C77 109.1(14) . . ?
C76 C75 C78 107.8(18) . . ?
C69 C75 C78 110.1(13) . . ?
C77 C75 C78 103.5(19) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 C84 122.4(11) . . ?
C80 C79 C64 120.1(10) . . ?
C84 C79 C64 117.4(9) . . ?
C79 C80 C81 117.6(11) . . ?
C79 C80 H80 121.2 . . ?
C81 C80 H80 121.2 . . ?
C82 C81 C80 119.2(12) . . ?
C82 C81 C85 118.4(13) . . ?
C80 C81 C85 122.3(12) . . ?
C83 C82 C81 123.4(12) . . ?
C83 C82 H82 118.3 . . ?
C81 C82 H82 118.3 . . ?
C82 C83 C84 118.2(11) . . ?
C82 C83 C89 120.5(12) . . ?
C84 C83 C89 121.2(13) . . ?
C79 C84 C83 118.9(12) . . ?
C79 C84 H84 120.6 . . ?
C83 C84 H84 120.6 . . ?
C86 C85 C87 102(2) . . ?
C86 C85 C88 105(2) . . ?
C87 C85 C88 117(2) . . ?
C86 C85 C81 108.3(15) . . ?
C87 C85 C81 111.4(14) . . ?
C88 C85 C81 112.1(14) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 C93 104(2) . . ?
C90 C89 C83 114.7(13) . . ?
C93 C89 C83 115.7(16) . . ?
C90 C89 C91 106.1(18) . . ?
C93 C89 C91 110(2) . . ?
C83 C89 C91 106.2(17) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
P3 C92 H92A 109.5 . . ?
P3 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
P3 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C89 C93 H93A 109.5 . . ?
C89 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C89 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
P3 C94 H94A 109.5 . . ?
P3 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
P3 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C26 C95 C24 120.1(10) . . ?
C26 C95 H95 120.0 . . ?
C24 C95 H95 120.0 . . ?
P1 C96 H96A 120.0 . . ?
P1 C96 H96B 120.0 . . ?
H96A C96 H96B 120.0 . . ?
P1 C97 H97A 109.5 . . ?
P1 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
P1 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C27 C98 C23 120.4(10) . . ?
C27 C98 C43 114.2(10) . . ?
C23 C98 C43 125.4(10) . . ?
F1 C100 F2 110.6(18) . . ?
F1 C100 F3 106.3(17) . . ?
F2 C100 F3 107.0(19) . . ?
F1 C100 S1 114.4(17) . . ?
F2 C100 S1 110.9(14) . . ?
F3 C100 S1 107.3(14) . . ?
O2 S1 O1 119.6(10) . . ?
O2 S1 N1 110.2(10) . . ?
O1 S1 N1 114.9(9) . . ?
O2 S1 C100 103.2(9) . . ?
O1 S1 C100 103.1(9) . . ?
N1 S1 C100 103.4(10) . . ?
S2 N1 S1 124.9(10) . . ?
O3 S2 O4 113.4(14) . . ?
O3 S2 N1 116.9(9) . . ?
O4 S2 N1 112.6(12) . . ?
O3 S2 C101 101.6(12) . . ?
O4 S2 C101 117.2(14) . . ?
N1 S2 C101 93.2(11) . . ?
F5 C101 F6 108.4(18) . . ?
F5 C101 F4 107.2(18) . . ?
F6 C101 F4 107.2(18) . . ?
F5 C101 S2 108(2) . . ?
F6 C101 S2 112(2) . . ?
F4 C101 S2 114(2) . . ?

_refine_diff_density_max         4.046
_refine_diff_density_min         -2.935
_refine_diff_density_rms         0.239




####################################################################### 
# 
# 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_jcm07122a_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2175896'
loop_
_audit_author_name
_audit_author_address
'Jesus Campos'
;CSIC
Spain
;
_audit_update_record             
;
2022-07-14 deposited with the CCDC.	2022-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C110 H147 Au F6 N O2 P3 Pt S2'
_chemical_formula_weight         2178.36



_vrf_PLAT220_jcm07122a_a_sq      
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range  
RESPONSE:These are due to the tBu groups, which is
not surprising.
;
_vrf_PLAT230_jcm07122a_a_sq      
;
PROBLEM: arge Hirshfeld Difference C85      --C86
RESPONSE: These atoms are part of a disordered tBu group. 
;

_vrf_PLAT242_jcm07122a_a_sq      
;
PROBLEM: arge Hirshfeld Difference C85      --C86
RESPONSE: SAME as PLAT220. 
;
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.5057(6)
_cell_length_b                   15.9591(7)
_cell_length_c                   26.6862(9)
_cell_angle_alpha                83.0990(10)
_cell_angle_beta                 86.7330(10)
_cell_angle_gamma                71.238(2)
_cell_volume                     5405.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9178
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      28.15

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.786
_shelx_estimated_absorpt_T_min   0.620
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6230
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ' Apex3 v2016.9-0 (Bruker, 2016)'
_exptl_absorpt_special_details   .
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'IuS 3.0 Microfocus Source'
_diffrn_measurement_device_type  'Bruker D8Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean .
_diffrn_reflns_number            283643
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.937
_diffrn_reflns_theta_max         28.265
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             26722
_reflns_number_gt                22146
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          .

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 487 176 ' '
2 0.000 1.000 0.500 296 130 ' '
3 0.081 0.424 0.808 15 1 ' '
4 0.081 0.468 0.664 21 0 ' '
5 0.099 0.325 0.749 6 0 ' '
6 0.167 0.917 0.000 7 0 ' '
7 0.833 0.083 0.000 7 0 ' '
8 0.918 0.576 0.192 15 1 ' '
9 0.901 0.671 0.253 7 0 ' '
10 0.919 0.530 0.337 20 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains 2 triflimidate anions that 
compensante for the oferall +1 charge of complex 5c
and a toluene molecule which have been treated as a 
diffuse contribution to the overall scattering
without specific atom positions by SQUEEZE/PLATON. These
molecules are found in a volume of 783 A3 in two voids
per unit cell. This information has been included in the
moiety and sum forumla'
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0284P)²+8.2770P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26722
_refine_ls_number_parameters     1041
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0739
_refine_ls_wR_factor_gt          0.0668
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.36803(2) 0.61094(2) 0.23039(2) 0.02628(3) Uani 1 1 d . . . . .
Au1 Au 0.44390(2) 0.68632(2) 0.29948(2) 0.03249(3) Uani 1 1 d . . . . .
P3 P 0.45493(6) 0.47640(5) 0.19930(3) 0.02775(14) Uani 1 1 d . . . . .
P2 P 0.20089(6) 0.65814(5) 0.20121(3) 0.02943(15) Uani 1 1 d . . . . .
P1 P 0.43944(6) 0.77888(5) 0.35923(3) 0.03157(16) Uani 1 1 d . . . . .
C69 C 0.5832(2) 0.46627(18) 0.16775(10) 0.0274(5) Uani 1 1 d . . . . .
C75 C 0.5045(2) 0.61675(19) 0.11294(10) 0.0295(6) Uani 1 1 d . . . . .
C33 C 0.1033(2) 0.7024(2) 0.25103(11) 0.0311(6) Uani 1 1 d . . . . .
C76 C 0.4454(2) 0.6000(2) 0.07671(11) 0.0339(6) Uani 1 1 d . . . . .
H76 H 0.4500 0.5404 0.0731 0.041 Uiso 1 1 calc R U . . .
C70 C 0.5934(2) 0.54066(19) 0.13561(10) 0.0291(6) Uani 1 1 d . . . . .
C73 C 0.7713(2) 0.3979(2) 0.15931(12) 0.0370(7) Uani 1 1 d . . . . .
H73 H 0.8322 0.3483 0.1665 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3749(3) 0.7475(2) 0.41744(11) 0.0379(7) Uani 1 1 d . . . . .
H23 H 0.3540 0.7985 0.4384 0.045 Uiso 1 1 calc R U . . .
C38 C 0.1144(2) 0.6518(2) 0.29913(11) 0.0342(6) Uani 1 1 d . . . . .
C53 C 0.1685(2) 0.5538(2) 0.30757(11) 0.0332(6) Uani 1 1 d . . . . .
C54 C 0.2511(2) 0.5191(2) 0.34088(11) 0.0334(6) Uani 1 1 d . . . . .
H54 H 0.2809 0.5581 0.3539 0.040 Uiso 1 1 calc R U . . .
C55 C 0.2907(2) 0.4278(2) 0.35537(11) 0.0351(6) Uani 1 1 d . . . . .
C71 C 0.6912(2) 0.5436(2) 0.11879(12) 0.0375(7) Uani 1 1 d . . . . .
H71 H 0.6969 0.5949 0.0984 0.045 Uiso 1 1 calc R U . . .
C72 C 0.7808(3) 0.4735(2) 0.13104(12) 0.0404(7) Uani 1 1 d . . . . .
H72 H 0.8477 0.4771 0.1202 0.048 Uiso 1 1 calc R U . . .
C74 C 0.6742(2) 0.39266(19) 0.17754(10) 0.0299(6) Uani 1 1 d . . . . .
C68 C 0.2001(3) 0.7485(2) 0.15301(12) 0.0437(8) Uani 1 1 d . . . . .
H68A H 0.2585 0.7281 0.1292 0.066 Uiso 1 1 calc R U . . .
H68B H 0.2074 0.7985 0.1688 0.066 Uiso 1 1 calc R U . . .
H68C H 0.1340 0.7677 0.1350 0.066 Uiso 1 1 calc R U . . .
C24 C 0.2785(3) 0.7195(2) 0.41013(13) 0.0450(8) Uani 1 1 d . . . . .
H24A H 0.2154 0.7723 0.4048 0.054 Uiso 1 1 calc R U . . .
H24B H 0.2889 0.6849 0.3808 0.054 Uiso 1 1 calc R U . . .
C91 C 0.6442(3) 0.1639(2) 0.21009(12) 0.0384(7) Uani 1 1 d . . . . .
C80 C 0.4950(2) 0.7043(2) 0.11951(11) 0.0342(6) Uani 1 1 d . . . . .
H80 H 0.5334 0.7158 0.1451 0.041 Uiso 1 1 calc R U . . .
C77 C 0.3792(2) 0.6696(2) 0.04545(11) 0.0370(7) Uani 1 1 d . . . . .
C103 C 0.3871(3) 0.4282(2) 0.15942(14) 0.0450(8) Uani 1 1 d . . . . .
H10A H 0.4342 0.3707 0.1507 0.067 Uiso 1 1 calc R U . . .
H10B H 0.3650 0.4685 0.1285 0.067 Uiso 1 1 calc R U . . .
H10C H 0.3255 0.4195 0.1777 0.067 Uiso 1 1 calc R U . . .
C58 C 0.1259(3) 0.4960(2) 0.28831(13) 0.0412(7) Uani 1 1 d . . . . .
H58 H 0.0698 0.5195 0.2654 0.049 Uiso 1 1 calc R U . . .
C90 C 0.6355(2) 0.2480(2) 0.18546(12) 0.0350(6) Uani 1 1 d . . . . .
H90 H 0.6000 0.2668 0.1543 0.042 Uiso 1 1 calc R U . . .
C34 C 0.0323(2) 0.7900(2) 0.24691(12) 0.0389(7) Uani 1 1 d . . . . .
C104 C 0.4764(3) 0.3971(2) 0.25534(12) 0.0454(8) Uani 1 1 d . . . . .
H10D H 0.4115 0.4077 0.2755 0.068 Uiso 1 1 calc R U . . .
H10E H 0.5312 0.4043 0.2754 0.068 Uiso 1 1 calc R U . . .
H10F H 0.4983 0.3366 0.2455 0.068 Uiso 1 1 calc R U . . .
C94 C 0.7318(2) 0.2764(2) 0.25070(12) 0.0355(6) Uani 1 1 d . . . . .
H94 H 0.7632 0.3142 0.2639 0.043 Uiso 1 1 calc R U . . .
C78 C 0.3747(2) 0.7554(2) 0.05197(12) 0.0405(7) Uani 1 1 d . . . . .
H78 H 0.3319 0.8032 0.0302 0.049 Uiso 1 1 calc R U . . .
C79 C 0.4298(3) 0.7752(2) 0.08891(13) 0.0395(7) Uani 1 1 d . . . . .
C40 C 0.0080(3) 0.9282(2) 0.18708(13) 0.0439(8) Uani 1 1 d . . . . .
H40 H 0.0415 0.9498 0.2106 0.053 Uiso 1 1 calc R U . . .
C1 C 0.5640(3) 0.7839(2) 0.38341(12) 0.0415(7) Uani 1 1 d . . . . .
C35 C -0.0133(3) 0.8276(2) 0.29057(14) 0.0567(10) Uani 1 1 d . . . . .
H35 H -0.0595 0.8871 0.2877 0.068 Uiso 1 1 calc R U . . .
C44 C -0.0570(2) 0.8145(2) 0.16518(13) 0.0436(8) Uani 1 1 d . . . . .
H44 H -0.0679 0.7585 0.1737 0.052 Uiso 1 1 calc R U . . .
C43 C -0.0947(3) 0.8645(3) 0.11946(13) 0.0477(9) Uani 1 1 d . . . . .
C7 C 0.6762(3) 0.6549(3) 0.33385(13) 0.0434(8) Uani 1 1 d . . . . .
C67 C 0.1495(3) 0.5895(3) 0.16712(14) 0.0469(8) Uani 1 1 d . . . . .
H67A H 0.0779 0.6231 0.1568 0.070 Uiso 1 1 calc R U . . .
H67B H 0.1495 0.5356 0.1891 0.070 Uiso 1 1 calc R U . . .
H67C H 0.1935 0.5728 0.1371 0.070 Uiso 1 1 calc R U . . .
C41 C -0.0278(3) 0.9806(2) 0.14205(14) 0.0471(9) Uani 1 1 d . . . . .
C12 C 0.6860(3) 0.6858(2) 0.28288(14) 0.0461(8) Uani 1 1 d . . . . .
C32 C 0.2409(3) 0.8930(3) 0.32686(15) 0.0516(9) Uani 1 1 d . . . . .
H32A H 0.2388 0.8377 0.3143 0.062 Uiso 1 1 calc R U . . .
H32B H 0.1989 0.9019 0.3586 0.062 Uiso 1 1 calc R U . . .
C89 C 0.6778(2) 0.30486(19) 0.20565(11) 0.0316(6) Uani 1 1 d . . . . .
C37 C 0.0672(3) 0.6925(2) 0.34133(13) 0.0513(9) Uani 1 1 d . . . . .
H37 H 0.0768 0.6585 0.3735 0.062 Uiso 1 1 calc R U . . .
C2 C 0.6590(3) 0.7174(3) 0.37311(14) 0.0508(9) Uani 1 1 d . . . . .
C27 C 0.4458(3) 0.6656(2) 0.44858(13) 0.0466(8) Uani 1 1 d . . . . .
H27A H 0.4806 0.6177 0.4270 0.056 Uiso 1 1 calc R U . . .
H27B H 0.4998 0.6808 0.4658 0.056 Uiso 1 1 calc R U . . .
C57 C 0.1639(3) 0.4041(2) 0.30185(13) 0.0431(7) Uani 1 1 d . . . . .
C59 C 0.3770(3) 0.3896(2) 0.39483(13) 0.0473(8) Uani 1 1 d . . . . .
C28 C 0.3541(3) 0.8896(2) 0.33482(13) 0.0407(7) Uani 1 1 d . . . . .
H28 H 0.3529 0.9324 0.3595 0.049 Uiso 1 1 calc R U . . .
C29 C 0.3874(3) 0.9249(3) 0.28354(17) 0.0611(11) Uani 1 1 d . . . . .
H29A H 0.4132 0.8768 0.2612 0.073 Uiso 1 1 calc R U . . .
H29B H 0.4433 0.9516 0.2869 0.073 Uiso 1 1 calc R U . . .
C39 C -0.0046(2) 0.8447(2) 0.19805(12) 0.0404(7) Uani 1 1 d . . . . .
C16 C 0.4060(3) 0.9361(2) 0.46496(12) 0.0417(7) Uani 1 1 d . . . . .
C56 C 0.2455(3) 0.3727(2) 0.33551(13) 0.0412(7) Uani 1 1 d . . . . .
H56 H 0.2718 0.3105 0.3454 0.049 Uiso 1 1 calc R U . . .
C92 C 0.6962(3) 0.1393(2) 0.25597(13) 0.0426(7) Uani 1 1 d . . . . .
H92 H 0.7012 0.0828 0.2736 0.051 Uiso 1 1 calc R U . . .
C26 C 0.3713(4) 0.6372(3) 0.48682(15) 0.0602(10) Uani 1 1 d . . . . .
H26A H 0.3624 0.6692 0.5172 0.072 Uiso 1 1 calc R U . . .
H26B H 0.3980 0.5723 0.4972 0.072 Uiso 1 1 calc R U . . .
C93 C 0.7405(3) 0.1934(2) 0.27677(12) 0.0397(7) Uani 1 1 d . . . . .
C45 C -0.0149(3) 1.0730(3) 0.12890(16) 0.0560(10) Uani 1 1 d . . . . .
C8 C 0.6956(3) 0.5635(3) 0.34843(15) 0.0544(9) Uani 1 1 d . . . . .
C11 C 0.7104(3) 0.6247(3) 0.24743(15) 0.0545(9) Uani 1 1 d . . . . .
H11 H 0.7167 0.6450 0.2128 0.065 Uiso 1 1 calc R U . . .
C95 C 0.5957(3) 0.1018(2) 0.18799(14) 0.0478(8) Uani 1 1 d . . . . .
C81 C 0.3173(3) 0.6512(3) 0.00365(12) 0.0477(8) Uani 1 1 d . . . . .
C99 C 0.8020(3) 0.1625(2) 0.32609(14) 0.0487(8) Uani 1 1 d . . . . .
C15 C 0.4773(3) 0.9290(3) 0.42449(13) 0.0482(9) Uani 1 1 d . . . . .
C85 C 0.4205(3) 0.8720(2) 0.09387(18) 0.0569(10) Uani 1 1 d . . . . .
C36 C 0.0070(4) 0.7805(3) 0.33793(15) 0.0632(12) Uani 1 1 d . . . . .
H36 H -0.0201 0.8085 0.3675 0.076 Uiso 1 1 calc R U . . .
C17 C 0.3212(4) 1.0129(3) 0.46621(16) 0.0603(11) Uani 1 1 d . . . . .
H17 H 0.2701 1.0171 0.4926 0.072 Uiso 1 1 calc R U . . .
C60 C 0.4439(4) 0.4508(3) 0.39582(18) 0.0669(12) Uani 1 1 d . . . . .
H60A H 0.4728 0.4608 0.3619 0.100 Uiso 1 1 calc R U . . .
H60B H 0.5012 0.4229 0.4194 0.100 Uiso 1 1 calc R U . . .
H60C H 0.4005 0.5080 0.4067 0.100 Uiso 1 1 calc R U . . .
C21 C 0.4220(4) 0.8650(3) 0.50894(13) 0.0564(10) Uani 1 1 d . . . . .
H21A H 0.4454 0.8852 0.5380 0.085 Uiso 1 1 calc R U . . .
H21B H 0.4750 0.8104 0.4998 0.085 Uiso 1 1 calc R U . . .
H21C H 0.3559 0.8531 0.5176 0.085 Uiso 1 1 calc R U . . .
C25 C 0.2676(3) 0.6619(3) 0.45921(16) 0.0620(11) Uani 1 1 d . . . . .
H25A H 0.2091 0.6956 0.4804 0.074 Uiso 1 1 calc R U . . .
H25B H 0.2537 0.6076 0.4516 0.074 Uiso 1 1 calc R U . . .
C6 C 0.5657(3) 0.8448(3) 0.41791(14) 0.0541(10) Uani 1 1 d . . . . .
C96 C 0.5971(4) 0.1141(3) 0.13058(15) 0.0623(11) Uani 1 1 d . . . . .
H96A H 0.5685 0.0716 0.1180 0.094 Uiso 1 1 calc R U . . .
H96B H 0.6692 0.1038 0.1180 0.094 Uiso 1 1 calc R U . . .
H96C H 0.5545 0.1749 0.1188 0.094 Uiso 1 1 calc R U . . .
C42 C -0.0781(3) 0.9463(3) 0.10939(14) 0.0520(9) Uani 1 1 d . . . . .
H42 H -0.1024 0.9809 0.0784 0.062 Uiso 1 1 calc R U . . .
C14 C 0.6758(4) 0.7814(3) 0.26675(17) 0.0679(12) Uani 1 1 d . . . . .
H14A H 0.6049 0.8190 0.2746 0.102 Uiso 1 1 calc R U . . .
H14B H 0.6895 0.7893 0.2303 0.102 Uiso 1 1 calc R U . . .
H14C H 0.7265 0.7984 0.2848 0.102 Uiso 1 1 calc R U . . .
C10 C 0.7254(3) 0.5372(3) 0.26091(18) 0.0649(12) Uani 1 1 d . . . . .
H10 H 0.7410 0.4969 0.2359 0.078 Uiso 1 1 calc R U . . .
C9 C 0.7179(3) 0.5067(3) 0.3106(2) 0.0651(12) Uani 1 1 d . . . . .
H9 H 0.7282 0.4451 0.3196 0.078 Uiso 1 1 calc R U . . .
C49 C -0.1476(3) 0.8281(3) 0.08196(15) 0.0575(10) Uani 1 1 d . . . . .
C63 C 0.1170(4) 0.3397(3) 0.2821(2) 0.0685(12) Uani 1 1 d . U . . .
C20 C 0.4730(5) 1.0025(3) 0.39031(15) 0.0721(14) Uani 1 1 d . . . . .
C97 C 0.6557(4) 0.0037(3) 0.20458(18) 0.0749(14) Uani 1 1 d . . . . .
H97A H 0.6272 -0.0346 0.1877 0.112 Uiso 1 1 calc R U . . .
H97B H 0.6483 -0.0083 0.2412 0.112 Uiso 1 1 calc R U . . .
H97C H 0.7299 -0.0085 0.1953 0.112 Uiso 1 1 calc R U . . .
C98 C 0.4833(4) 0.1230(3) 0.2076(2) 0.0798(15) Uani 1 1 d . . . . .
H98A H 0.4442 0.1850 0.1961 0.120 Uiso 1 1 calc R U . . .
H98B H 0.4825 0.1143 0.2446 0.120 Uiso 1 1 calc R U . . .
H98C H 0.4507 0.0834 0.1947 0.120 Uiso 1 1 calc R U . . .
C61 C 0.4514(3) 0.2991(3) 0.38369(17) 0.0644(12) Uani 1 1 d . . . . .
H61A H 0.4789 0.3034 0.3490 0.097 Uiso 1 1 calc R U . . .
H61B H 0.4138 0.2554 0.3876 0.097 Uiso 1 1 calc R U . . .
H61C H 0.5095 0.2803 0.4073 0.097 Uiso 1 1 calc R U . . .
C3 C 0.7496(3) 0.7084(4) 0.39943(18) 0.0776(15) Uani 1 1 d . . . . .
H3 H 0.8131 0.6638 0.3921 0.093 Uiso 1 1 calc R U . . .
C13 C 0.6967(4) 0.5236(3) 0.40268(18) 0.0802(15) Uani 1 1 d . . . . .
H13A H 0.7692 0.4951 0.4134 0.120 Uiso 1 1 calc R U . . .
H13B H 0.6601 0.4792 0.4058 0.120 Uiso 1 1 calc R U . . .
H13C H 0.6614 0.5707 0.4241 0.120 Uiso 1 1 calc R U . . .
C5 C 0.6572(4) 0.8318(4) 0.44354(19) 0.0818(16) Uani 1 1 d . . . . .
H5 H 0.6574 0.8715 0.4673 0.098 Uiso 1 1 calc R U . . .
C30 C 0.2882(4) 0.9953(4) 0.2629(2) 0.105(2) Uani 1 1 d . . . . .
H30 H 0.2844 1.0447 0.2385 0.126 Uiso 1 1 calc R U . . .
C31 C 0.2018(4) 0.9725(4) 0.2876(3) 0.121(3) Uani 1 1 d . . . . .
H31A H 0.1605 0.9582 0.2623 0.145 Uiso 1 1 calc R U . . .
H31B H 0.1557 1.0238 0.3041 0.145 Uiso 1 1 calc R U . . .
C47 C 0.0589(5) 1.0919(3) 0.1645(2) 0.0902(17) Uani 1 1 d . . . . .
H47A H 0.0692 1.1491 0.1527 0.135 Uiso 1 1 calc R U . . .
H47B H 0.1264 1.0444 0.1650 0.135 Uiso 1 1 calc R U . . .
H47C H 0.0281 1.0941 0.1987 0.135 Uiso 1 1 calc R U . . .
C62 C 0.3235(4) 0.3796(4) 0.44616(16) 0.0935(19) Uani 1 1 d . . . . .
H62A H 0.3766 0.3516 0.4718 0.140 Uiso 1 1 calc R U . . .
H62B H 0.2787 0.3423 0.4445 0.140 Uiso 1 1 calc R U . . .
H62C H 0.2807 0.4384 0.4551 0.140 Uiso 1 1 calc R U . . .
C100 C 0.9162(4) 0.1221(5) 0.3135(2) 0.102(2) Uani 1 1 d . . . . .
H10G H 0.9399 0.1649 0.2906 0.154 Uiso 1 1 calc R U . . .
H10H H 0.9267 0.0680 0.2972 0.154 Uiso 1 1 calc R U . . .
H10I H 0.9564 0.1072 0.3446 0.154 Uiso 1 1 calc R U . . .
C84 C 0.3148(7) 0.5548(5) 0.0098(2) 0.149(4) Uani 1 1 d . . . . .
H84A H 0.2795 0.5451 -0.0190 0.224 Uiso 1 1 calc R U . . .
H84B H 0.2768 0.5444 0.0411 0.224 Uiso 1 1 calc R U . . .
H84C H 0.3865 0.5136 0.0112 0.224 Uiso 1 1 calc R U . . .
C18 C 0.3108(5) 1.0840(3) 0.4289(2) 0.0862(18) Uani 1 1 d . . . . .
H18 H 0.2507 1.1355 0.4282 0.103 Uiso 1 1 calc R U . . .
C22 C 0.5615(6) 0.9997(5) 0.3523(2) 0.119(3) Uani 1 1 d . . . . .
H22A H 0.6252 0.9941 0.3700 0.179 Uiso 1 1 calc R U . . .
H22B H 0.5427 1.0547 0.3291 0.179 Uiso 1 1 calc R U . . .
H22C H 0.5737 0.9486 0.3331 0.179 Uiso 1 1 calc R U . . .
C51 C -0.2241(4) 0.9022(4) 0.0484(2) 0.0879(17) Uani 1 1 d . . . . .
H51A H -0.1862 0.9383 0.0285 0.132 Uiso 1 1 calc R U . . .
H51B H -0.2777 0.9399 0.0696 0.132 Uiso 1 1 calc R U . . .
H51C H -0.2574 0.8760 0.0257 0.132 Uiso 1 1 calc R U . . .
C46 C 0.0296(4) 1.0825(4) 0.07592(19) 0.0836(15) Uani 1 1 d . . . . .
H46A H -0.0200 1.0790 0.0515 0.125 Uiso 1 1 calc R U . . .
H46B H 0.0959 1.0346 0.0726 0.125 Uiso 1 1 calc R U . . .
H46C H 0.0418 1.1402 0.0693 0.125 Uiso 1 1 calc R U . . .
C83 C 0.3692(5) 0.6622(5) -0.04590(17) 0.103(2) Uani 1 1 d . . . . .
H83A H 0.4415 0.6221 -0.0451 0.155 Uiso 1 1 calc R U . . .
H83B H 0.3690 0.7239 -0.0532 0.155 Uiso 1 1 calc R U . . .
H83C H 0.3315 0.6478 -0.0722 0.155 Uiso 1 1 calc R U . . .
C65 C 0.0238(6) 0.3843(4) 0.2510(3) 0.144(3) Uani 1 1 d . U . . .
H65A H -0.0269 0.4294 0.2695 0.217 Uiso 1 1 calc R U . . .
H65B H -0.0081 0.3401 0.2435 0.217 Uiso 1 1 calc R U . . .
H65C H 0.0444 0.4129 0.2194 0.217 Uiso 1 1 calc R U . . .
C102 C 0.7919(6) 0.2405(4) 0.3569(2) 0.124(3) Uani 1 1 d . . . . .
H10J H 0.8294 0.2790 0.3392 0.185 Uiso 1 1 calc R U . . .
H10K H 0.8221 0.2172 0.3902 0.185 Uiso 1 1 calc R U . . .
H10L H 0.7179 0.2748 0.3608 0.185 Uiso 1 1 calc R U . . .
C19 C 0.3904(6) 1.0779(3) 0.39253(19) 0.0871(19) Uani 1 1 d . . . . .
H19 H 0.3867 1.1279 0.3686 0.105 Uiso 1 1 calc R U . . .
C82 C 0.2069(5) 0.7073(7) 0.0055(3) 0.191(5) Uani 1 1 d . . . . .
H82A H 0.1660 0.6865 -0.0165 0.286 Uiso 1 1 calc R U . . .
H82B H 0.2016 0.7692 -0.0061 0.286 Uiso 1 1 calc R U . . .
H82C H 0.1797 0.7035 0.0402 0.286 Uiso 1 1 calc R U . . .
C52 C -0.2067(5) 0.7683(5) 0.1087(2) 0.105(2) Uani 1 1 d . . . . .
H52A H -0.2449 0.7508 0.0839 0.157 Uiso 1 1 calc R U . . .
H52B H -0.2562 0.8007 0.1335 0.157 Uiso 1 1 calc R U . . .
H52C H -0.1570 0.7151 0.1260 0.157 Uiso 1 1 calc R U . . .
C48 C -0.1201(4) 1.1431(3) 0.1325(3) 0.127(3) Uani 1 1 d . . . . .
H48A H -0.1479 1.1391 0.1671 0.190 Uiso 1 1 calc R U . . .
H48B H -0.1682 1.1337 0.1093 0.190 Uiso 1 1 calc R U . . .
H48C H -0.1126 1.2021 0.1234 0.190 Uiso 1 1 calc R U . . .
C4 C 0.7476(4) 0.7633(5) 0.4356(2) 0.099(2) Uani 1 1 d . . . . .
H4 H 0.8079 0.7542 0.4550 0.119 Uiso 1 1 calc R U . . .
C02Z C 0.0226(6) 0.5065(5) 0.4497(3) 0.115(2) Uani 1 1 d . . . . .
H02Z H 0.0391 0.5109 0.4146 0.138 Uiso 1 1 calc R U . . .
C88 C 0.4672(8) 0.8808(4) 0.1421(3) 0.151(4) Uani 1 1 d . . . . .
H88A H 0.5419 0.8467 0.1423 0.226 Uiso 1 1 calc R U . . .
H88B H 0.4318 0.8578 0.1710 0.226 Uiso 1 1 calc R U . . .
H88C H 0.4584 0.9436 0.1444 0.226 Uiso 1 1 calc R U . . .
C86 C 0.4766(6) 0.9085(4) 0.0512(3) 0.134(3) Uani 1 1 d . . . . .
H86A H 0.4679 0.9709 0.0546 0.202 Uiso 1 1 calc R U . . .
H86B H 0.4475 0.9044 0.0191 0.202 Uiso 1 1 calc R U . . .
H86C H 0.5512 0.8740 0.0519 0.202 Uiso 1 1 calc R U . . .
C50 C -0.0628(5) 0.7739(5) 0.0479(2) 0.113(2) Uani 1 1 d . . . . .
H50A H -0.0169 0.7220 0.0681 0.170 Uiso 1 1 calc R U . . .
H50B H -0.0216 0.8108 0.0321 0.170 Uiso 1 1 calc R U . . .
H50C H -0.0953 0.7539 0.0217 0.170 Uiso 1 1 calc R U . . .
C101 C 0.7648(6) 0.0974(6) 0.3605(2) 0.145(4) Uani 1 1 d . . . . .
H10M H 0.8019 0.0844 0.3925 0.217 Uiso 1 1 calc R U . . .
H10N H 0.7787 0.0423 0.3447 0.217 Uiso 1 1 calc R U . . .
H10O H 0.6895 0.1228 0.3670 0.217 Uiso 1 1 calc R U . . .
C034 C 0.0166(6) 0.5742(5) 0.4768(3) 0.123(3) Uani 1 1 d . . . . .
H034 H 0.0275 0.6268 0.4604 0.147 Uiso 1 1 calc R U . . .
C66 C 0.0923(8) 0.2796(6) 0.3266(3) 0.183(4) Uani 1 1 d . U . . .
H66A H 0.0251 0.3109 0.3422 0.274 Uiso 1 1 calc R U . . .
H66B H 0.1476 0.2642 0.3515 0.274 Uiso 1 1 calc R U . . .
H66C H 0.0882 0.2251 0.3147 0.274 Uiso 1 1 calc R U . . .
C036 C 0.0048(6) 0.4322(5) 0.4730(3) 0.124(2) Uani 1 1 d . . . . .
H036 H 0.0074 0.3847 0.4541 0.148 Uiso 1 1 calc R U . . .
C87 C 0.3075(5) 0.9300(3) 0.0943(4) 0.165(4) Uani 1 1 d . . . . .
H87A H 0.3040 0.9925 0.0931 0.247 Uiso 1 1 calc R U . . .
H87B H 0.2725 0.9132 0.1252 0.247 Uiso 1 1 calc R U . . .
H87C H 0.2728 0.9220 0.0648 0.247 Uiso 1 1 calc R U . . .
C64 C 0.1996(6) 0.2748(5) 0.2526(3) 0.147(3) Uani 1 1 d . U . . .
H64A H 0.2156 0.3060 0.2208 0.220 Uiso 1 1 calc R U . . .
H64B H 0.1735 0.2270 0.2453 0.220 Uiso 1 1 calc R U . . .
H64C H 0.2631 0.2494 0.2725 0.220 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 P2 2.2880(7) . ?
Pt1 P3 2.3178(7) . ?
Pt1 Au1 2.72739(16) . ?
Au1 P1 2.2860(7) . ?
P3 C104 1.811(3) . ?
P3 C103 1.823(3) . ?
P3 C69 1.849(3) . ?
P2 C68 1.811(3) . ?
P2 C67 1.819(3) . ?
P2 C33 1.852(3) . ?
P1 C23 1.834(3) . ?
P1 C28 1.837(3) . ?
P1 C1 1.865(3) . ?
C69 C74 1.412(4) . ?
C69 C70 1.418(4) . ?
C75 C76 1.390(4) . ?
C75 C80 1.393(4) . ?
C75 C70 1.500(4) . ?
C33 C34 1.414(4) . ?
C33 C38 1.420(4) . ?
C76 C77 1.397(4) . ?
C76 H76 0.9500 . ?
C70 C71 1.384(4) . ?
C73 C72 1.382(4) . ?
C73 C74 1.396(4) . ?
C73 H73 0.9500 . ?
C23 C27 1.530(5) . ?
C23 C24 1.536(4) . ?
C23 H23 1.0000 . ?
C38 C37 1.387(5) . ?
C38 C53 1.493(4) . ?
C53 C58 1.390(4) . ?
C53 C54 1.392(4) . ?
C54 C55 1.394(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.385(4) . ?
C55 C59 1.539(4) . ?
C71 C72 1.382(4) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C74 C89 1.496(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C24 C25 1.535(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C91 C90 1.394(4) . ?
C91 C92 1.397(5) . ?
C91 C95 1.538(5) . ?
C80 C79 1.393(4) . ?
C80 H80 0.9500 . ?
C77 C78 1.383(5) . ?
C77 C81 1.540(4) . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C58 C57 1.399(5) . ?
C58 H58 0.9500 . ?
C90 C89 1.387(4) . ?
C90 H90 0.9500 . ?
C34 C35 1.395(5) . ?
C34 C39 1.494(4) . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C94 C89 1.392(4) . ?
C94 C93 1.392(4) . ?
C94 H94 0.9500 . ?
C78 C79 1.391(5) . ?
C78 H78 0.9500 . ?
C79 C85 1.532(5) . ?
C40 C39 1.391(5) . ?
C40 C41 1.393(4) . ?
C40 H40 0.9500 . ?
C1 C2 1.414(5) . ?
C1 C6 1.423(4) . ?
C35 C36 1.384(5) . ?
C35 H35 0.9500 . ?
C44 C39 1.377(5) . ?
C44 C43 1.400(4) . ?
C44 H44 0.9500 . ?
C43 C42 1.386(5) . ?
C43 C49 1.530(6) . ?
C7 C12 1.404(5) . ?
C7 C8 1.406(5) . ?
C7 C2 1.490(5) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C41 C42 1.393(6) . ?
C41 C45 1.537(5) . ?
C12 C11 1.391(5) . ?
C12 C14 1.499(5) . ?
C32 C31 1.516(6) . ?
C32 C28 1.539(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C37 C36 1.373(5) . ?
C37 H37 0.9500 . ?
C2 C3 1.404(5) . ?
C27 C26 1.524(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C57 C56 1.387(5) . ?
C57 C63 1.523(5) . ?
C59 C61 1.523(6) . ?
C59 C62 1.528(6) . ?
C59 C60 1.533(5) . ?
C28 C29 1.517(5) . ?
C28 H28 1.0000 . ?
C29 C30 1.525(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C16 C17 1.384(5) . ?
C16 C15 1.395(5) . ?
C16 C21 1.505(5) . ?
C56 H56 0.9500 . ?
C92 C93 1.377(5) . ?
C92 H92 0.9500 . ?
C26 C25 1.534(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C93 C99 1.540(5) . ?
C45 C48 1.505(6) . ?
C45 C46 1.515(6) . ?
C45 C47 1.536(7) . ?
C8 C9 1.393(6) . ?
C8 C13 1.509(6) . ?
C11 C10 1.352(6) . ?
C11 H11 0.9500 . ?
C95 C96 1.521(5) . ?
C95 C98 1.522(6) . ?
C95 C97 1.536(5) . ?
C81 C82 1.473(7) . ?
C81 C83 1.479(5) . ?
C81 C84 1.538(8) . ?
C99 C101 1.493(6) . ?
C99 C100 1.503(6) . ?
C99 C102 1.538(7) . ?
C15 C20 1.385(6) . ?
C15 C6 1.504(6) . ?
C85 C86 1.494(7) . ?
C85 C88 1.506(8) . ?
C85 C87 1.509(7) . ?
C36 H36 0.9500 . ?
C17 C18 1.393(7) . ?
C17 H17 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C6 C5 1.392(6) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C42 H42 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C10 C9 1.366(7) . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?
C49 C52 1.522(7) . ?
C49 C50 1.522(6) . ?
C49 C51 1.527(6) . ?
C63 C65 1.477(7) . ?
C63 C64 1.513(8) . ?
C63 C66 1.527(8) . ?
C20 C19 1.357(8) . ?
C20 C22 1.516(7) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C3 C4 1.373(6) . ?
C3 H3 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C5 C4 1.378(7) . ?
C5 H5 0.9500 . ?
C30 C31 1.434(7) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C100 H10G 0.9800 . ?
C100 H10H 0.9800 . ?
C100 H10I 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C18 C19 1.394(8) . ?
C18 H18 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C102 H10J 0.9800 . ?
C102 H10K 0.9800 . ?
C102 H10L 0.9800 . ?
C19 H19 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C4 H4 0.9500 . ?
C02Z C034 1.349(10) . ?
C02Z C036 1.357(9) . ?
C02Z H02Z 0.9500 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C101 H10M 0.9800 . ?
C101 H10N 0.9800 . ?
C101 H10O 0.9800 . ?
C034 C036 1.354(9) 2_566 ?
C034 H034 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C036 C034 1.354(9) 2_566 ?
C036 H036 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 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
P2 Pt1 P3 107.53(3) . . ?
P2 Pt1 Au1 126.32(2) . . ?
P3 Pt1 Au1 125.654(19) . . ?
P1 Au1 Pt1 157.58(2) . . ?
C104 P3 C103 101.47(18) . . ?
C104 P3 C69 108.06(15) . . ?
C103 P3 C69 105.66(14) . . ?
C104 P3 Pt1 103.28(11) . . ?
C103 P3 Pt1 120.18(12) . . ?
C69 P3 Pt1 116.55(9) . . ?
C68 P2 C67 101.49(18) . . ?
C68 P2 C33 108.71(14) . . ?
C67 P2 C33 107.23(15) . . ?
C68 P2 Pt1 103.64(11) . . ?
C67 P2 Pt1 122.62(12) . . ?
C33 P2 Pt1 111.92(9) . . ?
C23 P1 C28 105.56(16) . . ?
C23 P1 C1 101.90(14) . . ?
C28 P1 C1 111.71(16) . . ?
C23 P1 Au1 110.67(10) . . ?
C28 P1 Au1 106.30(11) . . ?
C1 P1 Au1 119.87(11) . . ?
C74 C69 C70 117.7(3) . . ?
C74 C69 P3 124.1(2) . . ?
C70 C69 P3 117.9(2) . . ?
C76 C75 C80 119.6(3) . . ?
C76 C75 C70 118.1(3) . . ?
C80 C75 C70 120.9(3) . . ?
C34 C33 C38 118.0(3) . . ?
C34 C33 P2 123.5(2) . . ?
C38 C33 P2 117.4(2) . . ?
C75 C76 C77 121.0(3) . . ?
C75 C76 H76 119.5 . . ?
C77 C76 H76 119.5 . . ?
C71 C70 C69 120.4(3) . . ?
C71 C70 C75 114.0(2) . . ?
C69 C70 C75 125.4(3) . . ?
C72 C73 C74 121.6(3) . . ?
C72 C73 H73 119.2 . . ?
C74 C73 H73 119.2 . . ?
C27 C23 C24 102.3(3) . . ?
C27 C23 P1 112.5(2) . . ?
C24 C23 P1 115.5(2) . . ?
C27 C23 H23 108.7 . . ?
C24 C23 H23 108.7 . . ?
P1 C23 H23 108.7 . . ?
C37 C38 C33 119.7(3) . . ?
C37 C38 C53 116.0(3) . . ?
C33 C38 C53 124.1(3) . . ?
C58 C53 C54 119.1(3) . . ?
C58 C53 C38 119.5(3) . . ?
C54 C53 C38 120.6(3) . . ?
C53 C54 C55 121.0(3) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
C56 C55 C54 118.0(3) . . ?
C56 C55 C59 120.6(3) . . ?
C54 C55 C59 121.3(3) . . ?
C72 C71 C70 121.5(3) . . ?
C72 C71 H71 119.3 . . ?
C70 C71 H71 119.3 . . ?
C71 C72 C73 118.7(3) . . ?
C71 C72 H72 120.6 . . ?
C73 C72 H72 120.6 . . ?
C73 C74 C69 119.9(3) . . ?
C73 C74 C89 114.4(3) . . ?
C69 C74 C89 125.7(3) . . ?
P2 C68 H68A 109.5 . . ?
P2 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
P2 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C25 C24 C23 104.9(3) . . ?
C25 C24 H24A 110.8 . . ?
C23 C24 H24A 110.8 . . ?
C25 C24 H24B 110.8 . . ?
C23 C24 H24B 110.8 . . ?
H24A C24 H24B 108.8 . . ?
C90 C91 C92 117.6(3) . . ?
C90 C91 C95 120.9(3) . . ?
C92 C91 C95 121.4(3) . . ?
C75 C80 C79 120.7(3) . . ?
C75 C80 H80 119.6 . . ?
C79 C80 H80 119.6 . . ?
C78 C77 C76 117.6(3) . . ?
C78 C77 C81 121.2(3) . . ?
C76 C77 C81 121.2(3) . . ?
P3 C103 H10A 109.5 . . ?
P3 C103 H10B 109.5 . . ?
H10A C103 H10B 109.5 . . ?
P3 C103 H10C 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
C53 C58 C57 121.5(3) . . ?
C53 C58 H58 119.3 . . ?
C57 C58 H58 119.3 . . ?
C89 C90 C91 121.1(3) . . ?
C89 C90 H90 119.5 . . ?
C91 C90 H90 119.5 . . ?
C35 C34 C33 119.4(3) . . ?
C35 C34 C39 116.1(3) . . ?
C33 C34 C39 124.4(3) . . ?
P3 C104 H10D 109.5 . . ?
P3 C104 H10E 109.5 . . ?
H10D C104 H10E 109.5 . . ?
P3 C104 H10F 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C89 C94 C93 121.2(3) . . ?
C89 C94 H94 119.4 . . ?
C93 C94 H94 119.4 . . ?
C77 C78 C79 123.2(3) . . ?
C77 C78 H78 118.4 . . ?
C79 C78 H78 118.4 . . ?
C78 C79 C80 117.8(3) . . ?
C78 C79 C85 120.1(3) . . ?
C80 C79 C85 122.1(3) . . ?
C39 C40 C41 120.9(4) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C2 C1 C6 118.0(3) . . ?
C2 C1 P1 119.3(2) . . ?
C6 C1 P1 122.1(3) . . ?
C36 C35 C34 121.6(3) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C39 C44 C43 121.3(3) . . ?
C39 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C42 C43 C44 116.8(4) . . ?
C42 C43 C49 122.3(3) . . ?
C44 C43 C49 120.8(4) . . ?
C12 C7 C8 120.1(3) . . ?
C12 C7 C2 119.6(3) . . ?
C8 C7 C2 119.8(3) . . ?
P2 C67 H67A 109.5 . . ?
P2 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
P2 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C42 C41 C40 117.0(3) . . ?
C42 C41 C45 120.9(3) . . ?
C40 C41 C45 122.1(4) . . ?
C11 C12 C7 118.5(4) . . ?
C11 C12 C14 120.1(4) . . ?
C7 C12 C14 121.3(3) . . ?
C31 C32 C28 102.9(3) . . ?
C31 C32 H32A 111.2 . . ?
C28 C32 H32A 111.2 . . ?
C31 C32 H32B 111.2 . . ?
C28 C32 H32B 111.2 . . ?
H32A C32 H32B 109.1 . . ?
C90 C89 C94 119.3(3) . . ?
C90 C89 C74 120.9(3) . . ?
C94 C89 C74 119.6(3) . . ?
C36 C37 C38 121.8(3) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 C7 113.7(3) . . ?
C1 C2 C7 126.0(3) . . ?
C26 C27 C23 104.0(3) . . ?
C26 C27 H27A 111.0 . . ?
C23 C27 H27A 111.0 . . ?
C26 C27 H27B 111.0 . . ?
C23 C27 H27B 111.0 . . ?
H27A C27 H27B 109.0 . . ?
C56 C57 C58 117.3(3) . . ?
C56 C57 C63 120.3(3) . . ?
C58 C57 C63 122.4(3) . . ?
C61 C59 C62 109.1(4) . . ?
C61 C59 C60 106.6(3) . . ?
C62 C59 C60 110.4(4) . . ?
C61 C59 C55 112.1(3) . . ?
C62 C59 C55 107.5(3) . . ?
C60 C59 C55 111.2(3) . . ?
C29 C28 C32 103.5(3) . . ?
C29 C28 P1 114.5(3) . . ?
C32 C28 P1 113.5(2) . . ?
C29 C28 H28 108.3 . . ?
C32 C28 H28 108.3 . . ?
P1 C28 H28 108.3 . . ?
C28 C29 C30 104.3(4) . . ?
C28 C29 H29A 110.9 . . ?
C30 C29 H29A 110.9 . . ?
C28 C29 H29B 110.9 . . ?
C30 C29 H29B 110.9 . . ?
H29A C29 H29B 108.9 . . ?
C44 C39 C40 120.0(3) . . ?
C44 C39 C34 119.5(3) . . ?
C40 C39 C34 120.4(3) . . ?
C17 C16 C15 119.3(4) . . ?
C17 C16 C21 118.8(3) . . ?
C15 C16 C21 121.8(3) . . ?
C55 C56 C57 123.1(3) . . ?
C55 C56 H56 118.4 . . ?
C57 C56 H56 118.4 . . ?
C93 C92 C91 122.9(3) . . ?
C93 C92 H92 118.6 . . ?
C91 C92 H92 118.6 . . ?
C27 C26 C25 105.0(3) . . ?
C27 C26 H26A 110.8 . . ?
C25 C26 H26A 110.8 . . ?
C27 C26 H26B 110.8 . . ?
C25 C26 H26B 110.8 . . ?
H26A C26 H26B 108.8 . . ?
C92 C93 C94 117.9(3) . . ?
C92 C93 C99 121.6(3) . . ?
C94 C93 C99 120.4(3) . . ?
C48 C45 C46 109.0(4) . . ?
C48 C45 C47 107.8(5) . . ?
C46 C45 C47 106.8(4) . . ?
C48 C45 C41 109.1(3) . . ?
C46 C45 C41 111.1(4) . . ?
C47 C45 C41 112.9(3) . . ?
C9 C8 C7 117.9(4) . . ?
C9 C8 C13 118.5(4) . . ?
C7 C8 C13 123.6(4) . . ?
C10 C11 C12 121.7(4) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C96 C95 C98 109.5(4) . . ?
C96 C95 C97 107.5(3) . . ?
C98 C95 C97 109.3(4) . . ?
C96 C95 C91 111.9(3) . . ?
C98 C95 C91 107.6(3) . . ?
C97 C95 C91 111.0(3) . . ?
C82 C81 C83 113.3(5) . . ?
C82 C81 C84 105.3(6) . . ?
C83 C81 C84 105.3(5) . . ?
C82 C81 C77 110.7(3) . . ?
C83 C81 C77 109.6(3) . . ?
C84 C81 C77 112.5(3) . . ?
C101 C99 C100 109.9(5) . . ?
C101 C99 C102 105.7(5) . . ?
C100 C99 C102 107.1(5) . . ?
C101 C99 C93 112.9(3) . . ?
C100 C99 C93 109.1(3) . . ?
C102 C99 C93 112.0(3) . . ?
C20 C15 C16 120.3(4) . . ?
C20 C15 C6 117.1(4) . . ?
C16 C15 C6 122.4(3) . . ?
C86 C85 C88 107.3(5) . . ?
C86 C85 C87 108.5(5) . . ?
C88 C85 C87 107.1(6) . . ?
C86 C85 C79 110.9(4) . . ?
C88 C85 C79 111.7(3) . . ?
C87 C85 C79 111.1(3) . . ?
C37 C36 C35 118.7(4) . . ?
C37 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
C16 C17 C18 120.1(5) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C26 C25 C24 106.8(3) . . ?
C26 C25 H25A 110.4 . . ?
C24 C25 H25A 110.4 . . ?
C26 C25 H25B 110.4 . . ?
C24 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
C5 C6 C1 119.1(4) . . ?
C5 C6 C15 116.9(3) . . ?
C1 C6 C15 123.6(3) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C43 C42 C41 123.8(3) . . ?
C43 C42 H42 118.1 . . ?
C41 C42 H42 118.1 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C9 C8 121.8(4) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C52 C49 C50 108.9(5) . . ?
C52 C49 C51 108.2(4) . . ?
C50 C49 C51 107.8(4) . . ?
C52 C49 C43 111.7(3) . . ?
C50 C49 C43 107.9(4) . . ?
C51 C49 C43 112.2(4) . . ?
C65 C63 C64 110.2(6) . . ?
C65 C63 C57 113.6(4) . . ?
C64 C63 C57 109.6(4) . . ?
C65 C63 C66 111.0(6) . . ?
C64 C63 C66 102.8(6) . . ?
C57 C63 C66 109.0(4) . . ?
C19 C20 C15 119.0(5) . . ?
C19 C20 C22 120.6(5) . . ?
C15 C20 C22 120.3(5) . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C5 C6 122.3(4) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C31 C30 C29 106.7(4) . . ?
C31 C30 H30 126.7 . . ?
C29 C30 H30 126.7 . . ?
C30 C31 C32 110.3(4) . . ?
C30 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C99 C100 H10G 109.5 . . ?
C99 C100 H10H 109.5 . . ?
H10G C100 H10H 109.5 . . ?
C99 C100 H10I 109.5 . . ?
H10G C100 H10I 109.5 . . ?
H10H C100 H10I 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C17 C18 C19 118.5(5) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C99 C102 H10J 109.5 . . ?
C99 C102 H10K 109.5 . . ?
H10J C102 H10K 109.5 . . ?
C99 C102 H10L 109.5 . . ?
H10J C102 H10L 109.5 . . ?
H10K C102 H10L 109.5 . . ?
C20 C19 C18 121.9(4) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C034 C02Z C036 119.4(7) . . ?
C034 C02Z H02Z 120.3 . . ?
C036 C02Z H02Z 120.3 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C99 C101 H10M 109.5 . . ?
C99 C101 H10N 109.5 . . ?
H10M C101 H10N 109.5 . . ?
C99 C101 H10O 109.5 . . ?
H10M C101 H10O 109.5 . . ?
H10N C101 H10O 109.5 . . ?
C02Z C034 C036 120.7(7) . 2_566 ?
C02Z C034 H034 119.6 . . ?
C036 C034 H034 119.6 2_566 . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C034 C036 C02Z 119.9(8) 2_566 . ?
C034 C036 H036 120.1 2_566 . ?
C02Z C036 H036 120.1 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

_refine_diff_density_max         1.277
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.078




