# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1040456'
_audit_update_record             
;
2014-12-20 deposited with the CCDC.
2015-02-20 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            'C66 H62 F6 Ir O4 P5 Pt'
_chemical_formula_weight         1575.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.750(3)
_cell_length_b                   35.151(7)
_cell_length_c                   12.092(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.22(3)
_cell_angle_gamma                90
_cell_volume                     6264(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_F_000             3096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          1.140
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    4.545
_shelx_estimated_absorpt_T_min   0.079
_shelx_estimated_absorpt_T_max   0.384
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.0785
_exptl_absorpt_correction_T_max  0.3845
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'phi/omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17426
_diffrn_reflns_av_unetI/netI     0.1064
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.295
_diffrn_reflns_theta_max         32.009
_diffrn_reflns_theta_full        32.01
_diffrn_measured_fraction_theta_max 0.801
_diffrn_measured_fraction_theta_full 0.801
_diffrn_reflns_Laue_measured_fraction_max 0.801
_diffrn_reflns_Laue_measured_fraction_full 0.801
_diffrn_reflns_point_group_measured_fraction_max 0.801
_diffrn_reflns_point_group_measured_fraction_full 0.801
_reflns_number_total             17426
_reflns_number_gt                11173
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Nonius COLLECT'
_computing_cell_refinement       'Nonius DENZO'
_computing_data_reduction        'Nonius DENZO'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1969P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17426
_refine_ls_number_parameters     739
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1493
_refine_ls_R_factor_gt           0.0971
_refine_ls_wR_factor_ref         0.2900
_refine_ls_wR_factor_gt          0.2521
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.24645(3) 0.14734(2) 0.59232(3) 0.02305(14) Uani 1 1 d . . . . .
Pt Pt 0.24390(3) 0.09748(2) 0.79145(3) 0.02672(14) Uani 1 1 d . . . . .
P1 P 0.0895(2) 0.10651(8) 0.8149(2) 0.0271(6) Uani 1 1 d . . . . .
P2 P 0.3987(2) 0.10321(8) 0.8280(2) 0.0273(6) Uani 1 1 d . . . . .
P3 P 0.4032(2) 0.14868(8) 0.6108(2) 0.0251(6) Uani 1 1 d . . . . .
P4 P 0.0906(2) 0.14914(7) 0.5954(2) 0.0231(6) Uani 1 1 d . . . . .
O1 O 0.2407(7) 0.0185(3) 0.6866(9) 0.058(3) Uani 1 1 d . . . . .
O2 O 0.2384(7) 0.1072(3) 0.3712(7) 0.051(3) Uani 1 1 d . . . . .
C1 C 0.2444(10) 0.0461(4) 0.7299(11) 0.044(3) Uani 1 1 d . . . . .
C2 C 0.2429(7) 0.1225(3) 0.4560(8) 0.024(2) Uani 1 1 d . . . . .
C3 C 0.2446(8) 0.1547(3) 0.8352(9) 0.027(2) Uani 1 1 d . . . . .
H3A H 0.2432 0.1639 0.9089 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2475(7) 0.1770(3) 0.7436(8) 0.025(2) Uani 1 1 d . . . . .
C5 C 0.2463(8) 0.2190(3) 0.7461(8) 0.024(2) Uani 1 1 d . . . . .
C6 C 0.2716(9) 0.2397(3) 0.8438(9) 0.035(3) Uani 1 1 d . . . . .
H6A H 0.2877 0.2263 0.9099 0.042 Uiso 1 1 calc R U . . .
C7 C 0.2731(11) 0.2799(4) 0.8437(11) 0.049(4) Uani 1 1 d . . . . .
H7A H 0.2907 0.2936 0.9087 0.059 Uiso 1 1 calc R U . . .
C8 C 0.2485(10) 0.2984(4) 0.7479(13) 0.050(4) Uani 1 1 d . . . . .
H8A H 0.2489 0.3254 0.7475 0.061 Uiso 1 1 calc R U . . .
C9 C 0.2235(10) 0.2798(3) 0.6532(10) 0.042(3) Uani 1 1 d . . . . .
H9A H 0.2053 0.2934 0.5882 0.050 Uiso 1 1 calc R U . . .
C10 C 0.2252(9) 0.2408(3) 0.6540(10) 0.035(3) Uani 1 1 d . . . . .
H10A H 0.2108 0.2279 0.5864 0.042 Uiso 1 1 calc R U . . .
C11 C 0.0462(9) 0.1475(3) 0.7365(8) 0.029(3) Uani 1 1 d . . . . .
H11A H 0.0636 0.1711 0.7765 0.035 Uiso 1 1 calc R U . . .
H11B H -0.0209 0.1463 0.7311 0.035 Uiso 1 1 calc R U . . .
C12 C 0.4478(8) 0.1430(3) 0.7546(9) 0.029(2) Uani 1 1 d . . . . .
H12A H 0.5143 0.1395 0.7538 0.034 Uiso 1 1 calc R U . . .
H12B H 0.4361 0.1667 0.7958 0.034 Uiso 1 1 calc R U . . .
C20 C 0.0703(9) 0.1173(3) 0.9605(9) 0.036(3) Uani 1 1 d . . . . .
C21 C 0.1130(11) 0.0951(5) 1.0400(12) 0.062(5) Uani 1 1 d . . . . .
H21A H 0.1527 0.0754 1.0184 0.075 Uiso 1 1 calc R U . . .
C22 C 0.0991(15) 0.1010(6) 1.1521(13) 0.078(6) Uani 1 1 d . . . . .
H22A H 0.1303 0.0863 1.2074 0.093 Uiso 1 1 calc R U . . .
C23 C 0.0367(19) 0.1297(7) 1.1811(15) 0.101(8) Uani 1 1 d . . . . .
H23A H 0.0225 0.1335 1.2563 0.122 Uiso 1 1 calc R U . . .
C24 C -0.001(2) 0.1507(7) 1.1042(18) 0.117(10) Uani 1 1 d . . . . .
H24A H -0.0407 0.1705 1.1244 0.141 Uiso 1 1 calc R U . . .
C25 C 0.0160(17) 0.1453(5) 0.9925(14) 0.093(8) Uani 1 1 d . . . . .
H25A H -0.0115 0.1617 0.9385 0.112 Uiso 1 1 calc R U . . .
C30 C 0.4695(9) 0.0608(4) 0.8079(9) 0.036(3) Uani 1 1 d . . . . .
C31 C 0.4410(11) 0.0267(4) 0.8503(11) 0.049(4) Uani 1 1 d . . . . .
H31A H 0.3834 0.0250 0.8824 0.058 Uiso 1 1 calc R U . . .
C32 C 0.4945(14) -0.0044(5) 0.8464(15) 0.071(5) Uani 1 1 d . . . . .
H32A H 0.4736 -0.0277 0.8763 0.086 Uiso 1 1 calc R U . . .
C33 C 0.5770(14) -0.0035(5) 0.8014(19) 0.089(7) Uani 1 1 d . . . . .
H33A H 0.6166 -0.0248 0.8033 0.107 Uiso 1 1 calc R U . . .
C34 C 0.5989(16) 0.0292(6) 0.754(2) 0.117(10) Uani 1 1 d . . . . .
H34A H 0.6522 0.0291 0.7126 0.141 Uiso 1 1 calc R U . . .
C35 C 0.5539(11) 0.0623(5) 0.7594(14) 0.065(5) Uani 1 1 d . . . . .
H35A H 0.5779 0.0853 0.7316 0.078 Uiso 1 1 calc R U . . .
C40 C 0.4270(10) 0.1146(4) 0.9736(10) 0.042(3) Uani 1 1 d . . . . .
C41 C 0.3645(11) 0.1064(5) 1.0527(10) 0.055(4) Uani 1 1 d . . . . .
H41A H 0.3053 0.0980 1.0306 0.066 Uiso 1 1 calc R U . . .
C42 C 0.3887(16) 0.1105(6) 1.1662(13) 0.081(6) Uani 1 1 d . . . . .
H42A H 0.3467 0.1041 1.2209 0.097 Uiso 1 1 calc R U . . .
C43 C 0.4729(17) 0.1238(6) 1.1967(13) 0.076(7) Uani 1 1 d . . . . .
H43A H 0.4894 0.1272 1.2727 0.091 Uiso 1 1 calc R U . . .
C44 C 0.5314(18) 0.1317(6) 1.1200(19) 0.104(9) Uani 1 1 d . . . . .
H44A H 0.5896 0.1413 1.1419 0.124 Uiso 1 1 calc R U . . .
C45 C 0.5099(11) 0.1265(5) 1.0086(12) 0.055(4) Uani 1 1 d . . . . .
H45A H 0.5545 0.1314 0.9559 0.066 Uiso 1 1 calc R U . . .
C50 C 0.4525(8) 0.1930(3) 0.5673(10) 0.033(3) Uani 1 1 d . . . . .
C51 C 0.4562(10) 0.2250(4) 0.6372(11) 0.045(3) Uani 1 1 d . . . . .
H51A H 0.4380 0.2227 0.7113 0.054 Uiso 1 1 calc R U . . .
C52 C 0.4813(10) 0.1978(4) 0.4604(11) 0.045(3) Uani 1 1 d . . . . .
H52A H 0.4798 0.1772 0.4093 0.054 Uiso 1 1 calc R U . . .
C53 C 0.4860(12) 0.2598(5) 0.5997(14) 0.066(5) Uani 1 1 d . . . . .
H53A H 0.4852 0.2811 0.6480 0.079 Uiso 1 1 calc R U . . .
C54 C 0.5161(11) 0.2644(4) 0.4973(14) 0.058(4) Uani 1 1 d . . . . .
H54A H 0.5386 0.2883 0.4739 0.070 Uiso 1 1 calc R U . . .
C55 C 0.5134(12) 0.2343(5) 0.4290(14) 0.067(5) Uani 1 1 d . . . . .
H55A H 0.5338 0.2376 0.3561 0.080 Uiso 1 1 calc R U . . .
C60 C 0.4671(9) 0.1120(3) 0.5386(10) 0.036(3) Uani 1 1 d . . . . .
C61 C 0.4250(11) 0.0778(4) 0.5099(12) 0.049(3) Uani 1 1 d . . . . .
H61A H 0.3625 0.0743 0.5231 0.058 Uiso 1 1 calc R U . . .
C62 C 0.4726(15) 0.0495(5) 0.4632(16) 0.079(6) Uani 1 1 d . . . . .
H62A H 0.4442 0.0260 0.4447 0.095 Uiso 1 1 calc R U . . .
C63 C 0.5670(16) 0.0555(5) 0.4418(18) 0.089(7) Uani 1 1 d . . . . .
H63A H 0.6020 0.0359 0.4102 0.107 Uiso 1 1 calc R U . . .
C64 C 0.6041(13) 0.0890(6) 0.4673(17) 0.076(6) Uani 1 1 d . . . . .
H64A H 0.6645 0.0939 0.4466 0.091 Uiso 1 1 calc R U . . .
C65 C 0.5569(10) 0.1178(4) 0.5244(13) 0.054(4) Uani 1 1 d . . . . .
H65A H 0.5869 0.1401 0.5514 0.064 Uiso 1 1 calc R U . . .
C70 C 0.0287(8) 0.1112(3) 0.5216(9) 0.028(2) Uani 1 1 d . . . . .
C71 C -0.0571(10) 0.1168(5) 0.4778(11) 0.050(4) Uani 1 1 d . . . . .
H71A H -0.0850 0.1410 0.4848 0.060 Uiso 1 1 calc R U . . .
C72 C -0.1041(11) 0.0876(5) 0.4233(14) 0.058(4) Uani 1 1 d . . . . .
H72A H -0.1635 0.0919 0.3927 0.069 Uiso 1 1 calc R U . . .
C73 C -0.0644(13) 0.0531(5) 0.4141(15) 0.073(5) Uani 1 1 d . . . . .
H73A H -0.0968 0.0332 0.3771 0.087 Uiso 1 1 calc R U . . .
C74 C 0.0221(10) 0.0462(4) 0.4575(13) 0.051(4) Uani 1 1 d . . . . .
H74A H 0.0490 0.0217 0.4513 0.061 Uiso 1 1 calc R U . . .
C75 C 0.0684(10) 0.0756(3) 0.5097(10) 0.041(3) Uani 1 1 d . . . . .
H75A H 0.1286 0.0714 0.5382 0.049 Uiso 1 1 calc R U . . .
C80 C 0.0376(9) 0.1917(3) 0.5348(10) 0.032(3) Uani 1 1 d . . . . .
C81 C -0.0243(10) 0.2149(4) 0.5831(12) 0.051(4) Uani 1 1 d . . . . .
H81A H -0.0437 0.2093 0.6553 0.061 Uiso 1 1 calc R U . . .
C82 C -0.0580(12) 0.2456(4) 0.5290(15) 0.066(5) Uani 1 1 d . . . . .
H82A H -0.0976 0.2621 0.5664 0.079 Uiso 1 1 calc R U . . .
C83 C -0.0370(12) 0.2541(4) 0.4211(15) 0.062(4) Uani 1 1 d . . . . .
H83A H -0.0649 0.2747 0.3822 0.074 Uiso 1 1 calc R U . . .
C84 C 0.0282(11) 0.2304(5) 0.3712(12) 0.057(4) Uani 1 1 d . . . . .
H84A H 0.0452 0.2356 0.2977 0.069 Uiso 1 1 calc R U . . .
C85 C 0.0656(9) 0.2012(4) 0.4257(9) 0.038(3) Uani 1 1 d . . . . .
H85A H 0.1112 0.1865 0.3924 0.046 Uiso 1 1 calc R U . . .
C90 C 0.0096(9) 0.0669(4) 0.7895(10) 0.039(3) Uiso 1 1 d . . . . .
C91 C -0.0714(12) 0.0722(5) 0.7385(13) 0.066(4) Uiso 1 1 d . . . . .
H91A H -0.0874 0.0966 0.7104 0.079 Uiso 1 1 calc R U . . .
C92 C -0.1347(16) 0.0411(7) 0.7260(17) 0.092(6) Uiso 1 1 d . . . . .
H92A H -0.1929 0.0447 0.6911 0.110 Uiso 1 1 calc R U . . .
C93 C -0.1102(16) 0.0083(7) 0.7633(19) 0.098(7) Uiso 1 1 d . . . . .
H93A H -0.1510 -0.0124 0.7537 0.118 Uiso 1 1 calc R U . . .
C94 C -0.0264(14) 0.0019(7) 0.8173(16) 0.083(6) Uiso 1 1 d . . . . .
H94A H -0.0119 -0.0225 0.8469 0.100 Uiso 1 1 calc R U . . .
C95 C 0.0374(12) 0.0322(5) 0.8278(13) 0.060(4) Uiso 1 1 d . . . . .
H95A H 0.0964 0.0284 0.8601 0.072 Uiso 1 1 calc R U . . .
C97 C -0.259(2) 0.2053(8) 0.208(3) 0.165(16) Uani 1 1 d . . . . .
H97A H -0.2595 0.2318 0.2333 0.248 Uiso 1 1 calc R U . . .
H97B H -0.2027 0.2004 0.1695 0.248 Uiso 1 1 calc R U . . .
H97C H -0.3112 0.2005 0.1582 0.248 Uiso 1 1 calc R U . . .
C98 C -0.2623(19) 0.1808(10) 0.301(3) 0.124(11) Uani 1 1 d . . . . .
O98 O -0.2616(19) 0.1441(7) 0.2810(17) 0.165(10) Uani 1 1 d . . . . .
C99 C -0.2586(18) 0.1982(10) 0.412(3) 0.159(15) Uani 1 1 d . . . . .
H99A H -0.2600 0.2260 0.4049 0.238 Uiso 1 1 calc R U . . .
H99B H -0.3109 0.1898 0.4530 0.238 Uiso 1 1 calc R U . . .
H99C H -0.2025 0.1905 0.4519 0.238 Uiso 1 1 calc R U . . .
P5 P -0.2577(3) 0.32900(13) 0.2897(4) 0.0591(11) Uani 1 1 d D . . . .
F1 F -0.323(2) 0.3170(11) 0.377(3) 0.35(3) Uani 0.75 1 d D . P A 1
F2 F -0.3303(15) 0.3173(7) 0.200(2) 0.158(10) Uani 0.75 1 d D . P A 1
F3 F -0.3004(19) 0.3690(6) 0.281(3) 0.200(13) Uani 0.75 1 d D . P A 1
F4 F -0.217(2) 0.2888(6) 0.277(3) 0.247(19) Uani 0.75 1 d D . P A 1
F5 F -0.189(2) 0.3425(12) 0.380(2) 0.26(2) Uani 0.75 1 d D . P A 1
F6 F -0.1910(19) 0.3417(9) 0.201(2) 0.237(17) Uani 0.75 1 d D . P A 1
F11 F -0.295(3) 0.3576(10) 0.375(3) 0.098(16) Uiso 0.25 1 d D . P A 2
F12 F -0.347(2) 0.3055(13) 0.290(5) 0.099(17) Uiso 0.25 1 d D . P A 2
F13 F -0.306(4) 0.3514(14) 0.196(3) 0.096(16) Uiso 0.25 1 d D . P A 2
F14 F -0.249(3) 0.2978(9) 0.381(3) 0.075(12) Uiso 0.25 1 d D . P A 2
F15 F -0.1607(16) 0.3418(14) 0.328(4) 0.078(14) Uiso 0.25 1 d D . P A 2
F16 F -0.217(3) 0.3001(12) 0.209(3) 0.14(3) Uiso 0.25 1 d D . P A 2
O89 O 0.226(3) -0.0096(8) 0.927(3) 0.109(12) Uiso 0.6 1 d D . P B 1
C88 C 0.2231(18) -0.0440(7) 0.9407(18) 0.050(7) Uiso 0.6 1 d D . P B 1
C89 C 0.158(5) -0.0764(18) 0.903(6) 0.27(4) Uiso 0.6 1 d D . P B 1
H89A H 0.1805 -0.1007 0.9325 0.405 Uiso 0.6 1 calc R U P B 1
H89B H 0.0974 -0.0714 0.9297 0.405 Uiso 0.6 1 calc R U P B 1
H89C H 0.1549 -0.0776 0.8216 0.405 Uiso 0.6 1 calc R U P B 1
C87 C 0.305(3) -0.0574(18) 1.011(5) 0.20(3) Uiso 0.6 1 d D . P B 1
H87A H 0.3018 -0.0850 1.0210 0.299 Uiso 0.6 1 calc R U P B 1
H87B H 0.3609 -0.0510 0.9733 0.299 Uiso 0.6 1 calc R U P B 1
H87C H 0.3056 -0.0448 1.0831 0.299 Uiso 0.6 1 calc R U P B 1
O89A O 0.229(3) -0.0038(10) 0.963(3) 0.070(11) Uiso 0.4 1 d D . P C 2
C88A C 0.217(3) -0.0373(10) 0.935(3) 0.17(5) Uiso 0.4 1 d D . P C 2
C89A C 0.144(4) -0.0649(16) 0.974(5) 0.089(16) Uiso 0.4 1 d D . P C 2
H89D H 0.1517 -0.0896 0.9382 0.133 Uiso 0.4 1 calc R U P C 2
H89E H 0.1507 -0.0679 1.0545 0.133 Uiso 0.4 1 calc R U P C 2
H89F H 0.0840 -0.0547 0.9543 0.133 Uiso 0.4 1 calc R U P C 2
C87A C 0.264(3) -0.0652(15) 0.857(4) 0.085(15) Uiso 0.4 1 d D . P C 2
H87D H 0.2329 -0.0899 0.8584 0.128 Uiso 0.4 1 calc R U P C 2
H87E H 0.2601 -0.0551 0.7810 0.128 Uiso 0.4 1 calc R U P C 2
H87F H 0.3274 -0.0684 0.8806 0.128 Uiso 0.4 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir C2 1.864(10) . ?
Ir C4 2.105(10) . ?
Ir P4 2.301(3) . ?
Ir P3 2.315(3) . ?
Ir Pt 2.9794(7) . ?
Pt C1 1.954(13) . ?
Pt C3 2.079(10) . ?
Pt P2 2.318(3) . ?
Pt P1 2.327(3) . ?
P1 C11 1.826(11) . ?
P1 C20 1.834(12) . ?
P1 C90 1.843(14) . ?
P2 C12 1.822(12) . ?
P2 C40 1.837(12) . ?
P2 C30 1.840(12) . ?
P3 C50 1.806(12) . ?
P3 C60 1.837(13) . ?
P3 C12 1.846(11) . ?
P4 C80 1.828(11) . ?
P4 C70 1.830(11) . ?
P4 C11 1.852(11) . ?
O1 C1 1.103(15) . ?
O2 C2 1.157(13) . ?
C3 C4 1.360(14) . ?
C4 C5 1.476(14) . ?
C5 C10 1.377(15) . ?
C5 C6 1.425(14) . ?
C6 C7 1.413(17) . ?
C7 C8 1.37(2) . ?
C8 C9 1.358(18) . ?
C9 C10 1.371(15) . ?
C20 C25 1.34(2) . ?
C20 C21 1.372(19) . ?
C21 C22 1.39(2) . ?
C22 C23 1.42(3) . ?
C23 C24 1.29(3) . ?
C24 C25 1.40(2) . ?
C30 C31 1.378(19) . ?
C30 C35 1.398(19) . ?
C31 C32 1.35(2) . ?
C32 C33 1.35(2) . ?
C33 C34 1.33(3) . ?
C34 C35 1.34(2) . ?
C40 C45 1.34(2) . ?
C40 C41 1.385(19) . ?
C41 C42 1.41(2) . ?
C42 C43 1.36(3) . ?
C43 C44 1.32(3) . ?
C44 C45 1.38(2) . ?
C50 C52 1.387(17) . ?
C50 C51 1.407(18) . ?
C51 C53 1.379(19) . ?
C52 C55 1.43(2) . ?
C53 C54 1.34(2) . ?
C54 C55 1.34(2) . ?
C60 C65 1.36(2) . ?
C60 C61 1.391(18) . ?
C61 C62 1.35(2) . ?
C62 C63 1.44(3) . ?
C63 C64 1.33(3) . ?
C64 C65 1.42(2) . ?
C70 C71 1.367(19) . ?
C70 C75 1.392(16) . ?
C71 C72 1.39(2) . ?
C72 C73 1.35(2) . ?
C73 C74 1.38(2) . ?
C74 C75 1.378(17) . ?
C80 C81 1.372(17) . ?
C80 C85 1.437(16) . ?
C81 C82 1.35(2) . ?
C82 C83 1.38(2) . ?
C83 C84 1.42(2) . ?
C84 C85 1.328(17) . ?
C90 C91 1.34(2) . ?
C90 C95 1.36(2) . ?
C91 C92 1.44(3) . ?
C92 C93 1.28(3) . ?
C93 C94 1.40(3) . ?
C94 C95 1.42(3) . ?
C97 C98 1.41(4) . ?
C98 O98 1.32(4) . ?
C98 C99 1.47(4) . ?
P5 F1 1.519(14) . ?
P5 F13 1.533(18) . ?
P5 F5 1.539(15) . ?
P5 F3 1.542(14) . ?
P5 F16 1.545(18) . ?
P5 F4 1.547(15) . ?
P5 F2 1.547(13) . ?
P5 F12 1.548(18) . ?
P5 F6 1.553(15) . ?
P5 F15 1.554(18) . ?
P5 F14 1.558(18) . ?
P5 F11 1.558(17) . ?
O89 C88 1.221(19) . ?
C88 C87 1.52(2) . ?
C88 C89 1.55(2) . ?
O89A C88A 1.23(2) . ?
C88A C89A 1.54(2) . ?
C88A C87A 1.54(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
C2 Ir C4 177.9(4) . . ?
C2 Ir P4 91.9(3) . . ?
C4 Ir P4 86.9(3) . . ?
C2 Ir P3 95.0(3) . . ?
C4 Ir P3 86.1(3) . . ?
P4 Ir P3 172.98(9) . . ?
C2 Ir Pt 116.0(3) . . ?
C4 Ir Pt 65.7(3) . . ?
P4 Ir Pt 87.65(7) . . ?
P3 Ir Pt 88.74(7) . . ?
C1 Pt C3 172.3(5) . . ?
C1 Pt P2 97.7(4) . . ?
C3 Pt P2 82.7(3) . . ?
C1 Pt P1 101.0(4) . . ?
C3 Pt P1 80.4(3) . . ?
P2 Pt P1 157.87(11) . . ?
C1 Pt Ir 103.6(4) . . ?
C3 Pt Ir 68.7(3) . . ?
P2 Pt Ir 93.44(7) . . ?
P1 Pt Ir 93.51(7) . . ?
C11 P1 C20 105.8(5) . . ?
C11 P1 C90 107.5(6) . . ?
C20 P1 C90 101.2(6) . . ?
C11 P1 Pt 111.6(4) . . ?
C20 P1 Pt 109.5(4) . . ?
C90 P1 Pt 119.9(4) . . ?
C12 P2 C40 102.7(6) . . ?
C12 P2 C30 108.6(6) . . ?
C40 P2 C30 101.2(5) . . ?
C12 P2 Pt 112.4(4) . . ?
C40 P2 Pt 112.8(5) . . ?
C30 P2 Pt 117.6(4) . . ?
C50 P3 C60 104.4(6) . . ?
C50 P3 C12 103.6(6) . . ?
C60 P3 C12 101.6(5) . . ?
C50 P3 Ir 113.6(4) . . ?
C60 P3 Ir 117.9(4) . . ?
C12 P3 Ir 114.0(4) . . ?
C80 P4 C70 101.7(5) . . ?
C80 P4 C11 103.5(5) . . ?
C70 P4 C11 103.8(5) . . ?
C80 P4 Ir 115.4(4) . . ?
C70 P4 Ir 116.9(4) . . ?
C11 P4 Ir 113.8(4) . . ?
O1 C1 Pt 173.4(13) . . ?
O2 C2 Ir 178.2(10) . . ?
C4 C3 Pt 110.5(8) . . ?
C3 C4 C5 124.0(9) . . ?
C3 C4 Ir 115.0(8) . . ?
C5 C4 Ir 120.9(7) . . ?
C10 C5 C6 115.5(10) . . ?
C10 C5 C4 122.8(9) . . ?
C6 C5 C4 121.6(10) . . ?
C7 C6 C5 120.9(11) . . ?
C8 C7 C6 118.3(11) . . ?
C9 C8 C7 122.6(13) . . ?
C8 C9 C10 118.2(13) . . ?
C9 C10 C5 124.4(11) . . ?
P1 C11 P4 111.9(6) . . ?
P2 C12 P3 114.1(6) . . ?
C25 C20 C21 118.7(13) . . ?
C25 C20 P1 123.1(11) . . ?
C21 C20 P1 118.1(11) . . ?
C20 C21 C22 121.0(17) . . ?
C21 C22 C23 117.9(16) . . ?
C24 C23 C22 119.4(18) . . ?
C23 C24 C25 122(2) . . ?
C20 C25 C24 120.7(17) . . ?
C31 C30 C35 118.5(13) . . ?
C31 C30 P2 118.3(10) . . ?
C35 C30 P2 123.0(11) . . ?
C32 C31 C30 120.4(16) . . ?
C31 C32 C33 122.1(17) . . ?
C34 C33 C32 115.5(17) . . ?
C33 C34 C35 127(2) . . ?
C34 C35 C30 116.0(17) . . ?
C45 C40 C41 118.0(13) . . ?
C45 C40 P2 122.7(11) . . ?
C41 C40 P2 118.9(12) . . ?
C40 C41 C42 120.0(17) . . ?
C43 C42 C41 119.4(17) . . ?
C44 C43 C42 119.8(17) . . ?
C43 C44 C45 122(2) . . ?
C40 C45 C44 121.3(18) . . ?
C52 C50 C51 117.2(11) . . ?
C52 C50 P3 121.1(10) . . ?
C51 C50 P3 121.5(9) . . ?
C53 C51 C50 121.1(13) . . ?
C50 C52 C55 118.2(13) . . ?
C54 C53 C51 122.1(15) . . ?
C53 C54 C55 118.0(13) . . ?
C54 C55 C52 123.3(15) . . ?
C65 C60 C61 121.8(13) . . ?
C65 C60 P3 118.3(10) . . ?
C61 C60 P3 119.5(11) . . ?
C62 C61 C60 120.3(16) . . ?
C61 C62 C63 119.2(17) . . ?
C64 C63 C62 118.6(16) . . ?
C63 C64 C65 122.6(18) . . ?
C60 C65 C64 116.9(16) . . ?
C71 C70 C75 118.4(12) . . ?
C71 C70 P4 121.4(10) . . ?
C75 C70 P4 120.2(9) . . ?
C70 C71 C72 121.0(15) . . ?
C73 C72 C71 119.3(16) . . ?
C72 C73 C74 121.6(15) . . ?
C75 C74 C73 118.3(14) . . ?
C74 C75 C70 121.2(13) . . ?
C81 C80 C85 118.1(11) . . ?
C81 C80 P4 126.7(10) . . ?
C85 C80 P4 115.2(9) . . ?
C82 C81 C80 120.6(14) . . ?
C81 C82 C83 122.5(14) . . ?
C82 C83 C84 117.0(13) . . ?
C85 C84 C83 121.0(14) . . ?
C84 C85 C80 120.5(13) . . ?
C91 C90 C95 122.3(15) . . ?
C91 C90 P1 121.7(12) . . ?
C95 C90 P1 116.0(11) . . ?
C90 C91 C92 120.3(18) . . ?
C93 C92 C91 118(2) . . ?
C92 C93 C94 123(3) . . ?
C93 C94 C95 119(2) . . ?
C90 C95 C94 116.8(17) . . ?
O98 C98 C97 117(3) . . ?
O98 C98 C99 125(3) . . ?
C97 C98 C99 118(3) . . ?
F1 P5 F5 90.5(16) . . ?
F1 P5 F3 92.0(14) . . ?
F5 P5 F3 91.5(19) . . ?
F13 P5 F16 93.1(17) . . ?
F1 P5 F4 94.3(16) . . ?
F5 P5 F4 96(2) . . ?
F3 P5 F4 170.1(16) . . ?
F1 P5 F2 88.5(15) . . ?
F5 P5 F2 176.9(18) . . ?
F3 P5 F2 85.6(15) . . ?
F4 P5 F2 86.9(15) . . ?
F13 P5 F12 85(3) . . ?
F16 P5 F12 90.0(18) . . ?
F1 P5 F6 179.3(18) . . ?
F5 P5 F6 89.1(15) . . ?
F3 P5 F6 87.5(14) . . ?
F4 P5 F6 86.3(13) . . ?
F2 P5 F6 91.8(14) . . ?
F13 P5 F15 118(3) . . ?
F16 P5 F15 90.0(17) . . ?
F12 P5 F15 157(3) . . ?
F13 P5 F14 155(3) . . ?
F16 P5 F14 87.8(17) . . ?
F12 P5 F14 71(3) . . ?
F15 P5 F14 87(3) . . ?
F13 P5 F11 89.4(17) . . ?
F16 P5 F11 177(2) . . ?
F12 P5 F11 91.3(17) . . ?
F15 P5 F11 87.8(16) . . ?
F14 P5 F11 90.3(16) . . ?
O89 C88 C87 111(4) . . ?
O89 C88 C89 135(4) . . ?
C87 C88 C89 114(5) . . ?
O89A C88A C89A 127(5) . . ?
O89A C88A C87A 136(5) . . ?
C89A C88A C87A 97(4) . . ?

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
Pt C3 C4 C5 178.4(9) . . . . ?
Pt C3 C4 Ir 1.6(11) . . . . ?
C3 C4 C5 C10 -162.2(12) . . . . ?
Ir C4 C5 C10 14.3(15) . . . . ?
C3 C4 C5 C6 20.9(18) . . . . ?
Ir C4 C5 C6 -162.6(9) . . . . ?
C10 C5 C6 C7 0.8(17) . . . . ?
C4 C5 C6 C7 177.8(12) . . . . ?
C5 C6 C7 C8 1(2) . . . . ?
C6 C7 C8 C9 0(2) . . . . ?
C7 C8 C9 C10 -2(2) . . . . ?
C8 C9 C10 C5 3(2) . . . . ?
C6 C5 C10 C9 -2.9(18) . . . . ?
C4 C5 C10 C9 -180.0(13) . . . . ?
C20 P1 C11 P4 162.2(7) . . . . ?
C90 P1 C11 P4 -90.3(7) . . . . ?
Pt P1 C11 P4 43.2(7) . . . . ?
C80 P4 C11 P1 179.6(6) . . . . ?
C70 P4 C11 P1 73.7(7) . . . . ?
Ir P4 C11 P1 -54.4(7) . . . . ?
C40 P2 C12 P3 -162.4(6) . . . . ?
C30 P2 C12 P3 91.0(7) . . . . ?
Pt P2 C12 P3 -40.9(7) . . . . ?
C50 P3 C12 P2 172.8(6) . . . . ?
C60 P3 C12 P2 -79.1(8) . . . . ?
Ir P3 C12 P2 48.9(7) . . . . ?
C11 P1 C20 C25 14.0(18) . . . . ?
C90 P1 C20 C25 -98.0(18) . . . . ?
Pt P1 C20 C25 134.5(16) . . . . ?
C11 P1 C20 C21 -166.7(12) . . . . ?
C90 P1 C20 C21 81.3(12) . . . . ?
Pt P1 C20 C21 -46.2(12) . . . . ?
C25 C20 C21 C22 1(3) . . . . ?
P1 C20 C21 C22 -178.0(13) . . . . ?
C20 C21 C22 C23 2(3) . . . . ?
C21 C22 C23 C24 -4(3) . . . . ?
C22 C23 C24 C25 2(4) . . . . ?
C21 C20 C25 C24 -3(3) . . . . ?
P1 C20 C25 C24 176(2) . . . . ?
C23 C24 C25 C20 2(4) . . . . ?
C12 P2 C30 C31 -175.5(10) . . . . ?
C40 P2 C30 C31 76.8(11) . . . . ?
Pt P2 C30 C31 -46.5(11) . . . . ?
C12 P2 C30 C35 9.6(14) . . . . ?
C40 P2 C30 C35 -98.1(14) . . . . ?
Pt P2 C30 C35 138.6(12) . . . . ?
C35 C30 C31 C32 1(2) . . . . ?
P2 C30 C31 C32 -174.0(12) . . . . ?
C30 C31 C32 C33 0(3) . . . . ?
C31 C32 C33 C34 -5(3) . . . . ?
C32 C33 C34 C35 9(5) . . . . ?
C33 C34 C35 C30 -8(4) . . . . ?
C31 C30 C35 C34 3(3) . . . . ?
P2 C30 C35 C34 177.5(18) . . . . ?
C12 P2 C40 C45 -45.3(13) . . . . ?
C30 P2 C40 C45 66.9(13) . . . . ?
Pt P2 C40 C45 -166.5(11) . . . . ?
C12 P2 C40 C41 142.6(11) . . . . ?
C30 P2 C40 C41 -105.2(12) . . . . ?
Pt P2 C40 C41 21.4(12) . . . . ?
C45 C40 C41 C42 0(2) . . . . ?
P2 C40 C41 C42 172.2(13) . . . . ?
C40 C41 C42 C43 2(3) . . . . ?
C41 C42 C43 C44 -2(3) . . . . ?
C42 C43 C44 C45 -1(3) . . . . ?
C41 C40 C45 C44 -2(2) . . . . ?
P2 C40 C45 C44 -174.4(13) . . . . ?
C43 C44 C45 C40 3(3) . . . . ?
C60 P3 C50 C52 36.3(12) . . . . ?
C12 P3 C50 C52 142.4(11) . . . . ?
Ir P3 C50 C52 -93.4(11) . . . . ?
C60 P3 C50 C51 -149.0(11) . . . . ?
C12 P3 C50 C51 -43.0(12) . . . . ?
Ir P3 C50 C51 81.2(11) . . . . ?
C52 C50 C51 C53 1(2) . . . . ?
P3 C50 C51 C53 -173.8(13) . . . . ?
C51 C50 C52 C55 1(2) . . . . ?
P3 C50 C52 C55 175.4(11) . . . . ?
C50 C51 C53 C54 -3(3) . . . . ?
C51 C53 C54 C55 3(3) . . . . ?
C53 C54 C55 C52 -1(3) . . . . ?
C50 C52 C55 C54 -1(3) . . . . ?
C50 P3 C60 C65 36.0(12) . . . . ?
C12 P3 C60 C65 -71.4(11) . . . . ?
Ir P3 C60 C65 163.2(10) . . . . ?
C50 P3 C60 C61 -150.2(10) . . . . ?
C12 P3 C60 C61 102.3(11) . . . . ?
Ir P3 C60 C61 -23.1(12) . . . . ?
C65 C60 C61 C62 -2(2) . . . . ?
P3 C60 C61 C62 -175.7(13) . . . . ?
C60 C61 C62 C63 -1(3) . . . . ?
C61 C62 C63 C64 -1(3) . . . . ?
C62 C63 C64 C65 6(3) . . . . ?
C61 C60 C65 C64 7(2) . . . . ?
P3 C60 C65 C64 -179.4(12) . . . . ?
C63 C64 C65 C60 -9(3) . . . . ?
C80 P4 C70 C71 -25.5(11) . . . . ?
C11 P4 C70 C71 81.8(10) . . . . ?
Ir P4 C70 C71 -152.0(9) . . . . ?
C80 P4 C70 C75 155.0(10) . . . . ?
C11 P4 C70 C75 -97.7(10) . . . . ?
Ir P4 C70 C75 28.5(11) . . . . ?
C75 C70 C71 C72 0.4(19) . . . . ?
P4 C70 C71 C72 -179.1(11) . . . . ?
C70 C71 C72 C73 0(2) . . . . ?
C71 C72 C73 C74 0(3) . . . . ?
C72 C73 C74 C75 -1(3) . . . . ?
C73 C74 C75 C70 2(2) . . . . ?
C71 C70 C75 C74 -1.5(19) . . . . ?
P4 C70 C75 C74 178.0(11) . . . . ?
C70 P4 C80 C81 104.2(13) . . . . ?
C11 P4 C80 C81 -3.3(14) . . . . ?
Ir P4 C80 C81 -128.3(12) . . . . ?
C70 P4 C80 C85 -76.4(10) . . . . ?
C11 P4 C80 C85 176.1(9) . . . . ?
Ir P4 C80 C85 51.1(10) . . . . ?
C85 C80 C81 C82 0(2) . . . . ?
P4 C80 C81 C82 179.7(13) . . . . ?
C80 C81 C82 C83 4(3) . . . . ?
C81 C82 C83 C84 -5(3) . . . . ?
C82 C83 C84 C85 1(3) . . . . ?
C83 C84 C85 C80 3(2) . . . . ?
C81 C80 C85 C84 -4(2) . . . . ?
P4 C80 C85 C84 176.6(12) . . . . ?
C11 P1 C90 C91 -10.8(14) . . . . ?
C20 P1 C90 C91 99.8(13) . . . . ?
Pt P1 C90 C91 -139.7(12) . . . . ?
C11 P1 C90 C95 170.6(11) . . . . ?
C20 P1 C90 C95 -78.7(12) . . . . ?
Pt P1 C90 C95 41.7(12) . . . . ?
C95 C90 C91 C92 2(3) . . . . ?
P1 C90 C91 C92 -176.1(13) . . . . ?
C90 C91 C92 C93 -1(3) . . . . ?
C91 C92 C93 C94 2(3) . . . . ?
C92 C93 C94 C95 -3(3) . . . . ?
C91 C90 C95 C94 -4(2) . . . . ?
P1 C90 C95 C94 174.9(12) . . . . ?
C93 C94 C95 C90 4(3) . . . . ?

_refine_diff_density_max         8.378
_refine_diff_density_min         -5.005
_refine_diff_density_rms         0.403


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
####################################################################### 
# 
# 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_compound6b
_database_code_depnum_ccdc_archive 'CCDC 1040457'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-02-20 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            'C61.75 H54 Cl2.25 F6 Ir O1.75 P5 Pt'
_chemical_formula_weight         1559.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   11.0053(2)
_cell_length_b                   23.2346(3)
_cell_length_c                   23.3093(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5960.28(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_F_000             3043
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    4.871
_shelx_estimated_absorpt_T_min   0.348
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.3483
_exptl_absorpt_correction_T_max  0.8881
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'phi/omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17416
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_av_R_equivalents  0.1070
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.545
_diffrn_reflns_theta_max         30.046
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17416
_reflns_number_gt                12875
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

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

_computing_data_collection       'Nonius COLLECT'
_computing_cell_refinement       'Nonius DENZO'
_computing_data_reduction        'Nonius DENZO'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0464P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4849 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.041(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         17416
_refine_ls_number_parameters     623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.0891
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.10245(3) 1.45450(2) 0.16622(2) 0.02471(7) Uani 1 1 d . . . . .
Ir Ir 0.02438(3) 1.56756(2) 0.12608(2) 0.02756(8) Uani 1 1 d . . . . .
P1 P 0.05694(19) 1.40946(9) 0.07989(9) 0.0262(4) Uani 1 1 d . . . . .
P2 P 0.22596(18) 1.49209(9) 0.23806(9) 0.0238(4) Uani 1 1 d . . . . .
P3 P 0.11420(19) 1.60776(8) 0.20553(9) 0.0253(4) Uani 1 1 d . . . . .
P4 P -0.04731(19) 1.52519(9) 0.04361(9) 0.0263(4) Uani 1 1 d . . . . .
C3 C 0.2355(8) 1.4941(4) 0.1170(3) 0.0318(19) Uani 1 1 d . . . . .
H1A H 0.3105 1.4766 0.1068 0.038 Uiso 1 1 calc R U . . .
C4 C 0.2033(7) 1.5458(4) 0.1020(3) 0.0292(17) Uani 1 1 d . . . . .
C5 C 0.2859(7) 1.5882(3) 0.0761(3) 0.0276(18) Uani 1 1 d . . . . .
C6 C 0.4131(8) 1.5843(3) 0.0861(4) 0.0321(19) Uani 1 1 d . . . . .
H6 H 0.4429 1.5542 0.1099 0.039 Uiso 1 1 calc R U . . .
C7 C 0.4943(9) 1.6225(4) 0.0627(4) 0.042(2) Uani 1 1 d . . . . .
H7 H 0.5785 1.6182 0.0707 0.051 Uiso 1 1 calc R U . . .
C8 C 0.4568(10) 1.6663(4) 0.0284(4) 0.045(3) Uani 1 1 d . . . . .
C9 C 0.3305(9) 1.6723(4) 0.0184(4) 0.040(2) Uani 1 1 d . . . . .
H8 H 0.3022 1.7031 -0.0049 0.048 Uiso 1 1 calc R U . . .
C10 C 0.2478(8) 1.6345(3) 0.0416(3) 0.0320(19) Uani 1 1 d . . . . .
H9 H 0.1636 1.6397 0.0343 0.038 Uiso 1 1 calc R U . . .
C11 C 0.5478(11) 1.7063(5) 0.0011(5) 0.067(3) Uani 1 1 d . . . . .
H11C H 0.5050 1.7351 -0.0220 0.100 Uiso 1 1 calc R U . . .
H11B H 0.5950 1.7256 0.0312 0.100 Uiso 1 1 calc R U . . .
H11A H 0.6027 1.6841 -0.0235 0.100 Uiso 1 1 calc R U . . .
C1 C -0.0268(9) 1.4296(4) 0.2155(4) 0.043(2) Uani 1 1 d . . . . .
O1 O -0.1022(7) 1.4184(3) 0.2462(3) 0.065(2) Uani 1 1 d . . . . .
C13 C 0.2511(6) 1.5697(3) 0.2307(3) 0.0243(15) Uani 1 1 d . . . . .
H13A H 0.3182 1.5764 0.2033 0.029 Uiso 1 1 calc R U . . .
H13B H 0.2759 1.5857 0.2683 0.029 Uiso 1 1 calc R U . . .
C12 C 0.0393(7) 1.4614(3) 0.0219(3) 0.0259(16) Uani 1 1 d . . . . .
H12A H -0.0025 1.4426 -0.0107 0.031 Uiso 1 1 calc R U . . .
H12B H 0.1208 1.4736 0.0085 0.031 Uiso 1 1 calc R U . . .
C20 C 0.1824(5) 1.3651(2) 0.0548(2) 0.034(2) Uani 1 1 d G . . . .
C21 C 0.2408(7) 1.3302(3) 0.0946(2) 0.077(4) Uani 1 1 d G . . . .
H21 H 0.2128 1.3290 0.1332 0.092 Uiso 1 1 calc R U . . .
C22 C 0.3400(7) 1.2971(3) 0.0781(3) 0.081(4) Uani 1 1 d G . . . .
H22 H 0.3798 1.2733 0.1053 0.098 Uiso 1 1 calc R U . . .
C23 C 0.3808(5) 1.2989(3) 0.0217(3) 0.056(3) Uani 1 1 d G . . . .
H23 H 0.4486 1.2763 0.0104 0.068 Uiso 1 1 calc R U . . .
C24 C 0.3225(6) 1.3338(3) -0.0182(2) 0.058(3) Uani 1 1 d G . . . .
H24 H 0.3504 1.3350 -0.0567 0.070 Uiso 1 1 calc R U . . .
C25 C 0.2233(5) 1.3669(3) -0.0016(2) 0.040(2) Uani 1 1 d G . . . .
H25 H 0.1834 1.3907 -0.0289 0.048 Uiso 1 1 calc R U . . .
C30 C -0.0761(4) 1.3619(2) 0.0782(2) 0.0314(19) Uani 1 1 d G . . . .
C35 C -0.1492(5) 1.3572(2) 0.02980(19) 0.037(2) Uani 1 1 d G . . . .
H35 H -0.1289 1.3777 -0.0041 0.044 Uiso 1 1 calc R U . . .
C34 C -0.2520(5) 1.3224(3) 0.0310(2) 0.043(2) Uani 1 1 d G . . . .
H34 H -0.3019 1.3192 -0.0021 0.052 Uiso 1 1 calc R U . . .
C33 C -0.2816(5) 1.2924(2) 0.0807(3) 0.046(2) Uani 1 1 d G . . . .
H33 H -0.3518 1.2686 0.0815 0.055 Uiso 1 1 calc R U . . .
C32 C -0.2085(6) 1.2971(2) 0.1291(2) 0.047(2) Uani 1 1 d G . . . .
H32 H -0.2288 1.2765 0.1630 0.056 Uiso 1 1 calc R U . . .
C31 C -0.1057(5) 1.3318(2) 0.1278(2) 0.039(2) Uani 1 1 d G . . . .
H31 H -0.0558 1.3351 0.1609 0.047 Uiso 1 1 calc R U . . .
C40 C 0.3778(4) 1.4599(2) 0.2346(2) 0.0292(17) Uani 1 1 d G . . . .
C41 C 0.3874(4) 1.4027(2) 0.2180(3) 0.0343(19) Uani 1 1 d G . . . .
H41 H 0.3169 1.3819 0.2067 0.041 Uiso 1 1 calc R U . . .
C42 C 0.5001(5) 1.37566(17) 0.2180(3) 0.041(2) Uani 1 1 d G . . . .
H42 H 0.5067 1.3365 0.2066 0.049 Uiso 1 1 calc R U . . .
C43 C 0.6033(4) 1.4059(2) 0.2345(3) 0.041(2) Uani 1 1 d G . . . .
H43 H 0.6803 1.3875 0.2345 0.049 Uiso 1 1 calc R U . . .
C44 C 0.5937(4) 1.4632(2) 0.2511(3) 0.048(2) Uani 1 1 d G . . . .
H44 H 0.6641 1.4839 0.2624 0.057 Uiso 1 1 calc R U . . .
C45 C 0.4810(5) 1.49022(17) 0.2512(2) 0.042(2) Uani 1 1 d G . . . .
H45 H 0.4744 1.5294 0.2625 0.051 Uiso 1 1 calc R U . . .
C50 C 0.1831(5) 1.4787(2) 0.31287(15) 0.0239(16) Uani 1 1 d G . . . .
C55 C 0.1854(5) 1.52079(16) 0.3552(2) 0.0299(18) Uani 1 1 d G . . . .
H55 H 0.2064 1.5593 0.3457 0.036 Uiso 1 1 calc R U . . .
C54 C 0.1569(5) 1.5066(2) 0.41157(18) 0.0328(19) Uani 1 1 d G . . . .
H54 H 0.1584 1.5354 0.4405 0.039 Uiso 1 1 calc R U . . .
C53 C 0.1261(5) 1.4503(2) 0.42556(16) 0.039(2) Uani 1 1 d G . . . .
H53 H 0.1067 1.4406 0.4641 0.046 Uiso 1 1 calc R U . . .
C52 C 0.1239(6) 1.40818(17) 0.3832(2) 0.042(2) Uani 1 1 d G . . . .
H52 H 0.1028 1.3697 0.3928 0.050 Uiso 1 1 calc R U . . .
C51 C 0.1523(5) 1.42239(18) 0.32686(18) 0.0329(19) Uani 1 1 d G . . . .
H51 H 0.1508 1.3936 0.2979 0.040 Uiso 1 1 calc R U . . .
C70 C 0.1657(5) 1.68084(17) 0.1927(3) 0.0286(18) Uani 1 1 d G . . . .
C75 C 0.2777(5) 1.7016(2) 0.2110(3) 0.044(2) Uani 1 1 d G . . . .
H75 H 0.3346 1.6762 0.2283 0.052 Uiso 1 1 calc R U . . .
C74 C 0.3064(5) 1.7594(2) 0.2040(3) 0.052(3) Uani 1 1 d G . . . .
H74 H 0.3829 1.7736 0.2165 0.063 Uiso 1 1 calc R U . . .
C73 C 0.2231(6) 1.79652(17) 0.1787(3) 0.047(3) Uani 1 1 d G . . . .
H73 H 0.2427 1.8361 0.1739 0.056 Uiso 1 1 calc R U . . .
C72 C 0.1111(5) 1.7758(2) 0.1604(3) 0.054(3) Uani 1 1 d G . . . .
H72 H 0.0542 1.8012 0.1431 0.065 Uiso 1 1 calc R U . . .
C71 C 0.0824(4) 1.7180(2) 0.1674(3) 0.047(2) Uani 1 1 d G . . . .
H71 H 0.0059 1.7038 0.1549 0.056 Uiso 1 1 calc R U . . .
C60 C 0.0214(5) 1.6147(2) 0.26991(19) 0.0301(17) Uani 1 1 d G . . . .
C61 C -0.0698(5) 1.5746(2) 0.2803(2) 0.039(2) Uani 1 1 d G . . . .
H61 H -0.0827 1.5439 0.2541 0.046 Uiso 1 1 calc R U . . .
C62 C -0.1420(5) 1.5795(2) 0.3290(3) 0.051(3) Uani 1 1 d G . . . .
H62 H -0.2043 1.5521 0.3361 0.062 Uiso 1 1 calc R U . . .
C63 C -0.1231(5) 1.6244(3) 0.3673(2) 0.046(2) Uani 1 1 d G . . . .
H63 H -0.1724 1.6278 0.4006 0.055 Uiso 1 1 calc R U . . .
C64 C -0.0319(6) 1.6645(2) 0.3569(2) 0.048(3) Uani 1 1 d G . . . .
H64 H -0.0190 1.6953 0.3831 0.058 Uiso 1 1 calc R U . . .
C65 C 0.0403(5) 1.6596(2) 0.3082(2) 0.038(2) Uani 1 1 d G . . . .
H65 H 0.1026 1.6870 0.3011 0.046 Uiso 1 1 calc R U . . .
C80 C -0.0376(5) 1.5728(2) -0.0181(2) 0.0298(17) Uani 1 1 d G . . . .
C85 C 0.0313(5) 1.5599(2) -0.0664(2) 0.042(2) Uani 1 1 d G . . . .
H85 H 0.0723 1.5241 -0.0691 0.051 Uiso 1 1 calc R U . . .
C84 C 0.0403(6) 1.5996(3) -0.1108(2) 0.055(3) Uani 1 1 d G . . . .
H84 H 0.0875 1.5909 -0.1438 0.066 Uiso 1 1 calc R U . . .
C83 C -0.0196(7) 1.6522(2) -0.1069(2) 0.056(3) Uani 1 1 d G . . . .
H83 H -0.0134 1.6793 -0.1373 0.068 Uiso 1 1 calc R U . . .
C82 C -0.0886(6) 1.6650(2) -0.0586(3) 0.057(3) Uani 1 1 d G . . . .
H82 H -0.1295 1.7009 -0.0560 0.068 Uiso 1 1 calc R U . . .
C81 C -0.0976(6) 1.6253(2) -0.0142(2) 0.045(2) Uani 1 1 d G . . . .
H81 H -0.1447 1.6340 0.0188 0.054 Uiso 1 1 calc R U . . .
C90 C -0.2046(4) 1.4998(2) 0.0417(2) 0.0308(19) Uani 1 1 d G . . . .
C91 C -0.2638(5) 1.4954(2) -0.01083(18) 0.037(2) Uani 1 1 d G . . . .
H91 H -0.2250 1.5085 -0.0448 0.044 Uiso 1 1 calc R U . . .
C92 C -0.3798(5) 1.4719(3) -0.0136(2) 0.044(2) Uani 1 1 d G . . . .
H92 H -0.4202 1.4689 -0.0495 0.053 Uiso 1 1 calc R U . . .
C93 C -0.4365(4) 1.4527(2) 0.0361(3) 0.045(2) Uani 1 1 d G . . . .
H93 H -0.5158 1.4366 0.0342 0.054 Uiso 1 1 calc R U . . .
C94 C -0.3773(5) 1.4570(2) 0.0886(2) 0.044(2) Uani 1 1 d G . . . .
H94 H -0.4161 1.4439 0.1226 0.053 Uiso 1 1 calc R U . . .
C95 C -0.2614(4) 1.4806(2) 0.09138(17) 0.0310(18) Uani 1 1 d G . . . .
H95 H -0.2209 1.4835 0.1273 0.037 Uiso 1 1 calc R U . . .
P10 P 0.5146(2) 1.15464(10) 0.14685(11) 0.0447(6) Uani 1 1 d . . . . .
F11 F 0.5013(10) 1.0925(3) 0.1208(3) 0.111(3) Uani 1 1 d . . . . .
F12 F 0.3722(6) 1.1635(4) 0.1465(3) 0.092(3) Uani 1 1 d . . . . .
F13 F 0.5068(6) 1.1287(2) 0.2103(2) 0.0589(16) Uani 1 1 d . . . . .
F14 F 0.5287(6) 1.2174(2) 0.1732(2) 0.0548(14) Uani 1 1 d . . . . .
F15 F 0.5229(6) 1.1808(2) 0.0840(2) 0.0568(15) Uani 1 1 d . . . . .
F16 F 0.6588(6) 1.1486(3) 0.1493(3) 0.072(2) Uani 1 1 d . . . . .
C38 C -0.274(3) 1.7213(13) 0.2339(12) 0.100(10) Uiso 0.75 1 d . . P A 1
H38B H -0.3515 1.7209 0.2556 0.121 Uiso 0.75 1 calc R U P A 1
H38A H -0.2362 1.6827 0.2347 0.121 Uiso 0.75 1 calc R U P A 1
Cl31 Cl -0.2917(8) 1.7488(3) 0.1626(4) 0.146(3) Uiso 0.75 1 d . . P A 1
Cl32 Cl -0.1777(7) 1.7742(3) 0.2567(3) 0.115(3) Uiso 0.75 1 d . . P A 1
C39 C -0.239(5) 1.724(2) 0.237(2) 0.044(13) Uiso 0.25 1 d . . P B 2
H39B H -0.2736 1.7047 0.2717 0.053 Uiso 0.25 1 calc R U P B 2
H39A H -0.1805 1.6960 0.2212 0.053 Uiso 0.25 1 calc R U P B 2
Cl33 Cl -0.3721(15) 1.7232(7) 0.1831(7) 0.093(4) Uiso 0.25 1 d . . P B 2
Cl34 Cl -0.1457(10) 1.7794(5) 0.2663(5) 0.035(2) Uiso 0.25 1 d . . P B 2
O2 O -0.2317(9) 1.6017(5) 0.1639(5) 0.070(3) Uani 0.75 1 d . . P C 1
C2 C -0.1398(16) 1.5891(8) 0.1505(7) 0.037(4) Uani 0.75 1 d . . P C 1
Cl1 Cl -0.1532(14) 1.6135(6) 0.1378(6) 0.040(3) Uani 0.25 1 d . . P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt C1 1.918(9) . ?
Pt C3 2.075(8) . ?
Pt P1 2.323(2) . ?
Pt P2 2.327(2) . ?
Pt Ir 2.9180(4) . ?
Ir C2 1.960(18) . ?
Ir C4 2.109(8) . ?
Ir Cl1 2.243(14) . ?
Ir P3 2.298(2) . ?
Ir P4 2.299(2) . ?
P1 C20 1.820(5) . ?
P1 C12 1.823(7) . ?
P1 C30 1.835(4) . ?
P2 C13 1.832(8) . ?
P2 C40 1.832(4) . ?
P2 C50 1.833(4) . ?
P3 C70 1.815(4) . ?
P3 C60 1.823(4) . ?
P3 C13 1.843(7) . ?
P4 C80 1.818(4) . ?
P4 C90 1.830(4) . ?
P4 C12 1.834(8) . ?
C3 C4 1.301(12) . ?
C3 H1A 0.9500 . ?
C4 C5 1.471(11) . ?
C5 C10 1.405(11) . ?
C5 C6 1.423(12) . ?
C6 C7 1.372(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.359(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.417(14) . ?
C8 C11 1.506(13) . ?
C9 C10 1.376(12) . ?
C9 H8 0.9500 . ?
C10 H9 0.9500 . ?
C11 H11C 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11A 0.9800 . ?
C1 O1 1.126(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C30 C35 1.3900 . ?
C30 C31 1.3900 . ?
C35 C34 1.3900 . ?
C35 H35 0.9500 . ?
C34 C33 1.3900 . ?
C34 H34 0.9500 . ?
C33 C32 1.3900 . ?
C33 H33 0.9500 . ?
C32 C31 1.3900 . ?
C32 H32 0.9500 . ?
C31 H31 0.9500 . ?
C40 C41 1.3900 . ?
C40 C45 1.3900 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C50 C55 1.3900 . ?
C50 C51 1.3900 . ?
C55 C54 1.3900 . ?
C55 H55 0.9500 . ?
C54 C53 1.3900 . ?
C54 H54 0.9500 . ?
C53 C52 1.3900 . ?
C53 H53 0.9500 . ?
C52 C51 1.3900 . ?
C52 H52 0.9500 . ?
C51 H51 0.9500 . ?
C70 C75 1.3900 . ?
C70 C71 1.3900 . ?
C75 C74 1.3900 . ?
C75 H75 0.9500 . ?
C74 C73 1.3900 . ?
C74 H74 0.9500 . ?
C73 C72 1.3900 . ?
C73 H73 0.9500 . ?
C72 C71 1.3900 . ?
C72 H72 0.9500 . ?
C71 H71 0.9500 . ?
C60 C61 1.3900 . ?
C60 C65 1.3900 . ?
C61 C62 1.3900 . ?
C61 H61 0.9500 . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C80 C85 1.3900 . ?
C80 C81 1.3900 . ?
C85 C84 1.3900 . ?
C85 H85 0.9500 . ?
C84 C83 1.3900 . ?
C84 H84 0.9500 . ?
C83 C82 1.3900 . ?
C83 H83 0.9500 . ?
C82 C81 1.3900 . ?
C82 H82 0.9500 . ?
C81 H81 0.9500 . ?
C90 C91 1.3900 . ?
C90 C95 1.3900 . ?
C91 C92 1.3900 . ?
C91 H91 0.9500 . ?
C92 C93 1.3900 . ?
C92 H92 0.9500 . ?
C93 C94 1.3900 . ?
C93 H93 0.9500 . ?
C94 C95 1.3900 . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
P10 F11 1.572(7) . ?
P10 F12 1.581(7) . ?
P10 F15 1.589(6) . ?
P10 F14 1.590(6) . ?
P10 F16 1.595(7) . ?
P10 F13 1.600(6) . ?
C38 Cl32 1.71(3) . ?
C38 Cl31 1.79(3) . ?
C38 H38B 0.9900 . ?
C38 H38A 0.9900 . ?
C39 Cl34 1.79(6) . ?
C39 Cl33 1.93(6) . ?
C39 H39B 0.9900 . ?
C39 H39A 0.9900 . ?
O2 C2 1.10(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
C1 Pt C3 171.2(4) . . ?
C1 Pt P1 102.9(3) . . ?
C3 Pt P1 82.7(2) . . ?
C1 Pt P2 96.6(3) . . ?
C3 Pt P2 79.6(2) . . ?
P1 Pt P2 156.71(7) . . ?
C1 Pt Ir 104.2(3) . . ?
C3 Pt Ir 68.4(2) . . ?
P1 Pt Ir 93.69(5) . . ?
P2 Pt Ir 93.72(5) . . ?
C2 Ir C4 178.2(6) . . ?
C4 Ir Cl1 163.7(5) . . ?
C2 Ir P3 93.3(5) . . ?
C4 Ir P3 84.9(2) . . ?
Cl1 Ir P3 94.8(4) . . ?
C2 Ir P4 92.1(5) . . ?
C4 Ir P4 89.7(2) . . ?
Cl1 Ir P4 90.4(4) . . ?
P3 Ir P4 174.58(8) . . ?
C2 Ir Pt 114.1(5) . . ?
C4 Ir Pt 66.1(2) . . ?
Cl1 Ir Pt 130.2(4) . . ?
P3 Ir Pt 88.90(5) . . ?
P4 Ir Pt 89.07(5) . . ?
C20 P1 C12 102.5(3) . . ?
C20 P1 C30 104.9(3) . . ?
C12 P1 C30 107.3(3) . . ?
C20 P1 Pt 111.7(2) . . ?
C12 P1 Pt 111.6(3) . . ?
C30 P1 Pt 117.5(2) . . ?
C13 P2 C40 105.0(3) . . ?
C13 P2 C50 107.1(3) . . ?
C40 P2 C50 101.9(3) . . ?
C13 P2 Pt 113.0(2) . . ?
C40 P2 Pt 110.39(19) . . ?
C50 P2 Pt 118.07(19) . . ?
C70 P3 C60 103.2(3) . . ?
C70 P3 C13 104.3(3) . . ?
C60 P3 C13 103.8(3) . . ?
C70 P3 Ir 112.4(2) . . ?
C60 P3 Ir 117.3(2) . . ?
C13 P3 Ir 114.4(3) . . ?
C80 P4 C90 103.4(3) . . ?
C80 P4 C12 104.0(3) . . ?
C90 P4 C12 103.0(3) . . ?
C80 P4 Ir 112.4(2) . . ?
C90 P4 Ir 118.92(19) . . ?
C12 P4 Ir 113.5(3) . . ?
C4 C3 Pt 111.4(6) . . ?
C4 C3 H1A 124.3 . . ?
Pt C3 H1A 124.3 . . ?
C3 C4 C5 124.1(8) . . ?
C3 C4 Ir 113.9(6) . . ?
C5 C4 Ir 121.7(6) . . ?
C10 C5 C6 115.9(7) . . ?
C10 C5 C4 124.3(8) . . ?
C6 C5 C4 119.8(7) . . ?
C7 C6 C5 122.2(8) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C8 C7 C6 121.4(9) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 117.9(9) . . ?
C7 C8 C11 120.6(10) . . ?
C9 C8 C11 121.5(10) . . ?
C10 C9 C8 121.4(9) . . ?
C10 C9 H8 119.3 . . ?
C8 C9 H8 119.3 . . ?
C9 C10 C5 121.1(8) . . ?
C9 C10 H9 119.5 . . ?
C5 C10 H9 119.5 . . ?
C8 C11 H11C 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11C C11 H11B 109.5 . . ?
C8 C11 H11A 109.5 . . ?
H11C C11 H11A 109.5 . . ?
H11B C11 H11A 109.5 . . ?
O1 C1 Pt 175.5(8) . . ?
P2 C13 P3 112.3(4) . . ?
P2 C13 H13A 109.2 . . ?
P3 C13 H13A 109.2 . . ?
P2 C13 H13B 109.2 . . ?
P3 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
P1 C12 P4 112.6(4) . . ?
P1 C12 H12A 109.1 . . ?
P4 C12 H12A 109.1 . . ?
P1 C12 H12B 109.1 . . ?
P4 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C21 C20 C25 120.0 . . ?
C21 C20 P1 117.7(3) . . ?
C25 C20 P1 122.2(3) . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C20 120.0 . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
C35 C30 C31 120.0 . . ?
C35 C30 P1 121.8(3) . . ?
C31 C30 P1 118.2(3) . . ?
C34 C35 C30 120.0 . . ?
C34 C35 H35 120.0 . . ?
C30 C35 H35 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C41 C40 C45 120.0 . . ?
C41 C40 P2 118.1(3) . . ?
C45 C40 P2 121.7(3) . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C40 120.0 . . ?
C44 C45 H45 120.0 . . ?
C40 C45 H45 120.0 . . ?
C55 C50 C51 120.0 . . ?
C55 C50 P2 123.5(3) . . ?
C51 C50 P2 116.5(3) . . ?
C54 C55 C50 120.0 . . ?
C54 C55 H55 120.0 . . ?
C50 C55 H55 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C75 C70 C71 120.0 . . ?
C75 C70 P3 123.4(3) . . ?
C71 C70 P3 116.4(3) . . ?
C74 C75 C70 120.0 . . ?
C74 C75 H75 120.0 . . ?
C70 C75 H75 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C61 C60 C65 120.0 . . ?
C61 C60 P3 119.3(3) . . ?
C65 C60 P3 120.7(3) . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C60 120.0 . . ?
C64 C65 H65 120.0 . . ?
C60 C65 H65 120.0 . . ?
C85 C80 C81 120.0 . . ?
C85 C80 P4 122.9(3) . . ?
C81 C80 P4 117.0(3) . . ?
C80 C85 C84 120.0 . . ?
C80 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
C83 C84 C85 120.0 . . ?
C83 C84 H84 120.0 . . ?
C85 C84 H84 120.0 . . ?
C84 C83 C82 120.0 . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C81 C82 C83 120.0 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C81 C80 120.0 . . ?
C82 C81 H81 120.0 . . ?
C80 C81 H81 120.0 . . ?
C91 C90 C95 120.0 . . ?
C91 C90 P4 119.3(3) . . ?
C95 C90 P4 120.5(3) . . ?
C92 C91 C90 120.0 . . ?
C92 C91 H91 120.0 . . ?
C90 C91 H91 120.0 . . ?
C91 C92 C93 120.0 . . ?
C91 C92 H92 120.0 . . ?
C93 C92 H92 120.0 . . ?
C94 C93 C92 120.0 . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C93 C94 C95 120.0 . . ?
C93 C94 H94 120.0 . . ?
C95 C94 H94 120.0 . . ?
C94 C95 C90 120.0 . . ?
C94 C95 H95 120.0 . . ?
C90 C95 H95 120.0 . . ?
F11 P10 F12 91.5(5) . . ?
F11 P10 F15 90.0(3) . . ?
F12 P10 F15 90.1(4) . . ?
F11 P10 F14 179.7(5) . . ?
F12 P10 F14 88.8(4) . . ?
F15 P10 F14 90.0(3) . . ?
F11 P10 F16 91.5(5) . . ?
F12 P10 F16 177.0(5) . . ?
F15 P10 F16 90.5(4) . . ?
F14 P10 F16 88.3(4) . . ?
F11 P10 F13 90.4(3) . . ?
F12 P10 F13 90.1(4) . . ?
F15 P10 F13 179.5(4) . . ?
F14 P10 F13 89.6(3) . . ?
F16 P10 F13 89.3(3) . . ?
Cl32 C38 Cl31 95.7(15) . . ?
Cl32 C38 H38B 112.6 . . ?
Cl31 C38 H38B 112.6 . . ?
Cl32 C38 H38A 112.6 . . ?
Cl31 C38 H38A 112.6 . . ?
H38B C38 H38A 110.1 . . ?
Cl34 C39 Cl33 134(3) . . ?
Cl34 C39 H39B 103.8 . . ?
Cl33 C39 H39B 103.8 . . ?
Cl34 C39 H39A 103.8 . . ?
Cl33 C39 H39A 103.8 . . ?
H39B C39 H39A 105.4 . . ?
O2 C2 Ir 179.3(19) . . ?

_refine_diff_density_max         0.981
_refine_diff_density_min         -2.085
_refine_diff_density_rms         0.139

####################################################################### 
# 
# 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_compound6c
_database_code_depnum_ccdc_archive 'CCDC 1040458'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-02-20 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            'C58 H52 Cl4 F6 Ir O4 P5 Pt'
_chemical_formula_weight         1610.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   12.06870(10)
_cell_length_b                   33.9511(5)
_cell_length_c                   14.9766(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6136.60(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_F_000             3136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    4.811
_shelx_estimated_absorpt_T_min   0.292
_shelx_estimated_absorpt_T_max   0.478
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.2916
_exptl_absorpt_correction_T_max  0.4780
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'phi/omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13607
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.720
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13607
_reflns_number_gt                8472
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Nonius COLLECT'
_computing_cell_refinement       'Nonius DENZO'
_computing_data_reduction        'Nonius DENZO'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.485(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13607
_refine_ls_number_parameters     611
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.0913
_refine_ls_wR_factor_gt          0.0831
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_restrained_S_all      0.938
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 1.31149(2) 0.40149(2) 0.74800(18) 0.03453(10) Uani 1 1 d . . . . .
Ir Ir 1.11023(2) 0.34940(2) 0.74798(17) 0.03443(10) Uani 1 1 d . . . . .
P1 P 1.1197(7) 0.3482(2) 0.9023(4) 0.033(2) Uani 1 1 d . . . . .
P2 P 1.3380(8) 0.3965(2) 0.9031(4) 0.0306(19) Uani 1 1 d . . . . .
P3 P 1.1221(6) 0.3475(2) 0.5962(5) 0.037(3) Uani 1 1 d . . . . .
P4 P 1.3395(8) 0.3952(2) 0.5973(5) 0.040(2) Uani 1 1 d . . . . .
C2 C 0.9696(8) 0.3736(3) 0.741(2) 0.045(4) Uani 1 1 d . . . . .
O2 O 0.8842(5) 0.3864(3) 0.7467(19) 0.089(3) Uani 1 1 d . . . . .
C1 C 1.2450(7) 0.4538(3) 0.751(2) 0.043(3) Uani 1 1 d . . . . .
O1 O 1.1969(5) 0.48121(18) 0.749(2) 0.066(2) Uani 1 1 d . . . . .
C7 C 1.263(2) 0.3551(6) 0.9432(14) 0.030(6) Uani 1 1 d . . . . .
H7B H 1.2600 0.3568 1.0091 0.036 Uiso 1 1 calc R U . . .
H7A H 1.3055 0.3311 0.9280 0.036 Uiso 1 1 calc R U . . .
C8 C 1.261(2) 0.3532(7) 0.5466(18) 0.050(8) Uani 1 1 d . . . . .
H8A H 1.2532 0.3577 0.4816 0.060 Uiso 1 1 calc R U . . .
H8B H 1.3033 0.3285 0.5552 0.060 Uiso 1 1 calc R U . . .
C3 C 1.3556(7) 0.3426(2) 0.746(2) 0.039(3) Uani 1 1 d . . . . .
H1A H 1.4292 0.3327 0.7466 0.047 Uiso 1 1 calc R U . . .
C4 C 1.2632(7) 0.3208(2) 0.743(3) 0.040(3) Uani 1 1 d . . . . .
C10 C 1.0823(12) 0.3001(3) 0.9478(10) 0.051(7) Uani 1 1 d G . . . .
C11 C 1.1195(11) 0.2861(4) 1.0296(9) 0.063(7) Uani 1 1 d G . . . .
H11 H 1.1691 0.3014 1.0645 0.076 Uiso 1 1 calc R U . . .
C12 C 1.0842(13) 0.2495(4) 1.0605(9) 0.095(11) Uani 1 1 d G . . . .
H12 H 1.1097 0.2400 1.1164 0.114 Uiso 1 1 calc R U . . .
C13 C 1.0117(15) 0.2271(3) 1.0095(11) 0.168(14) Uani 1 1 d G . . . .
H13 H 0.9876 0.2021 1.0306 0.201 Uiso 1 1 calc R U . . .
C14 C 0.9744(13) 0.2411(4) 0.9277(10) 0.144(11) Uani 1 1 d G . . . .
H14 H 0.9248 0.2257 0.8928 0.172 Uiso 1 1 calc R U . . .
C15 C 1.0097(12) 0.2776(4) 0.8968(9) 0.097(8) Uani 1 1 d G . . . .
H15 H 0.9842 0.2872 0.8408 0.116 Uiso 1 1 calc R U . . .
C20 C 1.0428(13) 0.3858(4) 0.9632(8) 0.044(8) Uani 1 1 d G . . . .
C21 C 1.0042(13) 0.3793(4) 1.0493(9) 0.064(8) Uani 1 1 d G . . . .
H21 H 1.0170 0.3547 1.0776 0.076 Uiso 1 1 calc R U . . .
C22 C 0.9468(14) 0.4088(6) 1.0941(9) 0.077(10) Uani 1 1 d G . . . .
H22 H 0.9204 0.4043 1.1530 0.092 Uiso 1 1 calc R U . . .
C23 C 0.9281(14) 0.4448(5) 1.0527(13) 0.088(11) Uani 1 1 d G . . . .
H23 H 0.8888 0.4650 1.0833 0.106 Uiso 1 1 calc R U . . .
C24 C 0.9667(14) 0.4513(4) 0.9665(13) 0.062(8) Uani 1 1 d G . . . .
H24 H 0.9539 0.4760 0.9382 0.075 Uiso 1 1 calc R U . . .
C25 C 1.0241(14) 0.4218(4) 0.9218(8) 0.043(7) Uani 1 1 d G . . . .
H25 H 1.0505 0.4263 0.8629 0.052 Uiso 1 1 calc R U . . .
C30 C 1.4796(13) 0.3867(7) 0.9410(14) 0.051(14) Uiso 0.6 1 d G . P A 1
C31 C 1.4979(15) 0.3811(6) 1.0318(13) 0.038(7) Uiso 0.6 1 d G . P A 1
H31 H 1.4380 0.3831 1.0727 0.046 Uiso 0.6 1 calc R U P A 1
C32 C 1.6038(17) 0.3725(7) 1.0627(10) 0.084(12) Uiso 0.6 1 d G . P A 1
H32 H 1.6163 0.3687 1.1247 0.101 Uiso 0.6 1 calc R U P A 1
C33 C 1.6915(13) 0.3696(7) 1.0028(14) 0.067(11) Uiso 0.6 1 d G . P A 1
H33 H 1.7638 0.3638 1.0239 0.081 Uiso 0.6 1 calc R U P A 1
C34 C 1.6732(14) 0.3752(6) 0.9121(12) 0.037(6) Uiso 0.6 1 d G . P A 1
H34 H 1.7331 0.3732 0.8712 0.045 Uiso 0.6 1 calc R U P A 1
C35 C 1.5673(16) 0.3838(6) 0.8812(10) 0.036(7) Uiso 0.6 1 d G . P A 1
H35 H 1.5548 0.3877 0.8192 0.044 Uiso 0.6 1 calc R U P A 1
C30A C 1.4867(12) 0.3860(6) 0.9152(15) 0.025(10) Uiso 0.4 1 d G . P A 2
C31A C 1.5192(16) 0.3598(6) 0.9816(15) 0.047(9) Uiso 0.4 1 d G . P A 2
H31A H 1.4651 0.3476 1.0183 0.057 Uiso 0.4 1 calc R U P A 2
C32A C 1.6310(17) 0.3516(6) 0.9943(14) 0.061(9) Uiso 0.4 1 d G . P A 2
H32A H 1.6532 0.3337 1.0396 0.073 Uiso 0.4 1 calc R U P A 2
C33A C 1.7102(13) 0.3696(6) 0.9406(16) 0.037(8) Uiso 0.4 1 d G . P A 2
H33A H 1.7865 0.3639 0.9493 0.044 Uiso 0.4 1 calc R U P A 2
C34A C 1.6777(15) 0.3958(6) 0.8743(14) 0.041(9) Uiso 0.4 1 d G . P A 2
H34A H 1.7318 0.4080 0.8376 0.049 Uiso 0.4 1 calc R U P A 2
C35A C 1.5660(16) 0.4040(6) 0.8616(12) 0.022(6) Uiso 0.4 1 d G . P A 2
H35A H 1.5438 0.4219 0.8162 0.027 Uiso 0.4 1 calc R U P A 2
C40 C 1.3083(12) 0.4378(3) 0.9692(8) 0.027(5) Uani 1 1 d G . . . .
C41 C 1.2539(12) 0.4345(4) 1.0506(9) 0.047(6) Uani 1 1 d G . . . .
H41 H 1.2243 0.4098 1.0688 0.056 Uiso 1 1 calc R U . . .
C42 C 1.2427(13) 0.4672(5) 1.1055(7) 0.082(9) Uani 1 1 d G . . . .
H42 H 1.2055 0.4650 1.1612 0.099 Uiso 1 1 calc R U . . .
C43 C 1.2860(14) 0.5033(4) 1.0790(9) 0.068(9) Uani 1 1 d G . . . .
H43 H 1.2783 0.5257 1.1165 0.082 Uiso 1 1 calc R U . . .
C44 C 1.3404(14) 0.5066(3) 0.9976(11) 0.050(7) Uani 1 1 d G . . . .
H44 H 1.3700 0.5313 0.9794 0.060 Uiso 1 1 calc R U . . .
C45 C 1.3516(12) 0.4739(3) 0.9427(8) 0.050(8) Uani 1 1 d G . . . .
H45 H 1.3888 0.4761 0.8870 0.060 Uiso 1 1 calc R U . . .
C50 C 1.0715(10) 0.3027(4) 0.5449(10) 0.054(8) Uani 1 1 d G . . . .
C51 C 1.1274(10) 0.2823(5) 0.4782(10) 0.051(6) Uani 1 1 d G . . . .
H51 H 1.2004 0.2898 0.4619 0.061 Uiso 1 1 calc R U . . .
C52 C 1.0764(14) 0.2508(5) 0.4353(10) 0.103(13) Uani 1 1 d G . . . .
H52 H 1.1146 0.2369 0.3897 0.123 Uiso 1 1 calc R U . . .
C53 C 0.9695(14) 0.2397(4) 0.4591(11) 0.146(11) Uani 1 1 d G . . . .
H53 H 0.9347 0.2182 0.4298 0.175 Uiso 1 1 calc R U . . .
C54 C 0.9137(9) 0.2601(4) 0.5259(10) 0.094(6) Uani 1 1 d G . . . .
H54 H 0.8406 0.2525 0.5421 0.113 Uiso 1 1 calc R U . . .
C55 C 0.9646(10) 0.2916(4) 0.5687(9) 0.077(6) Uani 1 1 d G . . . .
H55 H 0.9264 0.3055 0.6143 0.092 Uiso 1 1 calc R U . . .
C60 C 1.0404(12) 0.3840(4) 0.5348(11) 0.037(7) Uani 1 1 d G . . . .
C65 C 1.0186(14) 0.4205(5) 0.5730(9) 0.061(9) Uani 1 1 d G . . . .
H66 H 1.0406 0.4257 0.6327 0.073 Uiso 1 1 calc R U . . .
C64 C 0.9647(15) 0.4494(4) 0.5237(14) 0.074(10) Uani 1 1 d G . . . .
H65 H 0.9498 0.4743 0.5498 0.089 Uiso 1 1 calc R U . . .
C63 C 0.9325(14) 0.4418(5) 0.4363(14) 0.071(9) Uani 1 1 d G . . . .
H64 H 0.8956 0.4616 0.4026 0.085 Uiso 1 1 calc R U . . .
C62 C 0.9542(13) 0.4053(6) 0.3981(9) 0.075(9) Uani 1 1 d G . . . .
H62 H 0.9322 0.4001 0.3384 0.090 Uiso 1 1 calc R U . . .
C61 C 1.0082(12) 0.3764(4) 0.4474(11) 0.054(8) Uani 1 1 d G . . . .
H61 H 1.0230 0.3514 0.4213 0.065 Uiso 1 1 calc R U . . .
C70 C 1.4819(13) 0.3828(6) 0.5673(14) 0.044(16) Uiso 0.6 1 d G . P B 1
C71 C 1.5100(13) 0.3670(5) 0.4847(12) 0.051(6) Uiso 0.6 1 d G . P B 1
H71 H 1.4535 0.3603 0.4432 0.062 Uiso 0.6 1 calc R U P B 1
C72 C 1.6206(15) 0.3610(5) 0.4628(11) 0.064(7) Uiso 0.6 1 d G . P B 1
H72 H 1.6398 0.3502 0.4064 0.077 Uiso 0.6 1 calc R U P B 1
C73 C 1.7032(12) 0.3709(6) 0.5235(14) 0.061(10) Uiso 0.6 1 d G . P B 1
H73 H 1.7789 0.3668 0.5085 0.073 Uiso 0.6 1 calc R U P B 1
C74 C 1.6752(16) 0.3867(6) 0.6061(13) 0.046(7) Uiso 0.6 1 d G . P B 1
H74 H 1.7317 0.3934 0.6475 0.055 Uiso 0.6 1 calc R U P B 1
C75 C 1.5645(18) 0.3927(6) 0.6279(11) 0.049(8) Uiso 0.6 1 d G . P B 1
H75 H 1.5454 0.4035 0.6844 0.058 Uiso 0.6 1 calc R U P B 1
C70A C 1.4792(15) 0.3849(8) 0.5561(17) 0.021(18) Uiso 0.4 1 d G . P B 2
C71A C 1.5101(18) 0.3873(8) 0.4669(15) 0.033(10) Uiso 0.4 1 d G . P B 2
H71A H 1.4577 0.3954 0.4233 0.040 Uiso 0.4 1 calc R U P B 2
C72A C 1.618(2) 0.3780(8) 0.4415(13) 0.041(10) Uiso 0.4 1 d G . P B 2
H72A H 1.6388 0.3796 0.3805 0.049 Uiso 0.4 1 calc R U P B 2
C73A C 1.6944(16) 0.3662(8) 0.5053(18) 0.034(13) Uiso 0.4 1 d G . P B 2
H73A H 1.7680 0.3598 0.4880 0.041 Uiso 0.4 1 calc R U P B 2
C74A C 1.6635(17) 0.3637(7) 0.5946(16) 0.047(9) Uiso 0.4 1 d G . P B 2
H74A H 1.7160 0.3556 0.6382 0.057 Uiso 0.4 1 calc R U P B 2
C75A C 1.5559(19) 0.3731(7) 0.6200(13) 0.037(8) Uiso 0.4 1 d G . P B 2
H75A H 1.5348 0.3714 0.6810 0.045 Uiso 0.4 1 calc R U P B 2
C80 C 1.3133(14) 0.4396(4) 0.5233(9) 0.061(8) Uani 1 1 d G . . . .
C81 C 1.2592(15) 0.4378(4) 0.4414(11) 0.066(8) Uani 1 1 d G . . . .
H81 H 1.2301 0.4134 0.4207 0.079 Uiso 1 1 calc R U . . .
C82 C 1.2477(14) 0.4716(6) 0.3899(9) 0.073(8) Uani 1 1 d G . . . .
H82 H 1.2108 0.4703 0.3340 0.088 Uiso 1 1 calc R U . . .
C83 C 1.2903(15) 0.5072(4) 0.4202(13) 0.082(10) Uani 1 1 d G . . . .
H83 H 1.2824 0.5303 0.3850 0.098 Uiso 1 1 calc R U . . .
C84 C 1.3444(15) 0.5090(4) 0.5020(14) 0.089(11) Uani 1 1 d G . . . .
H84 H 1.3735 0.5333 0.5228 0.107 Uiso 1 1 calc R U . . .
C85 C 1.3559(13) 0.4752(5) 0.5536(9) 0.054(8) Uani 1 1 d G . . . .
H85 H 1.3928 0.4764 0.6095 0.064 Uiso 1 1 calc R U . . .
C29 C 0.8483(16) 0.3251(6) 1.1979(14) 0.041(6) Uiso 0.5 1 d D . P C 1
H21A H 0.9242 0.3362 1.1990 0.050 Uiso 0.5 1 calc R U P C 1
H21B H 0.7974 0.3466 1.1803 0.050 Uiso 0.5 1 calc R U P C 1
Cl23 Cl 0.8431(7) 0.2889(3) 1.1170(7) 0.098(3) Uani 0.5 1 d D . P C 1
Cl24 Cl 0.816(3) 0.3109(9) 1.3001(12) 0.308(17) Uani 0.5 1 d D . P C 1
C28 C 0.8745(15) 0.2841(6) 1.235(3) 0.054(7) Uiso 0.5 1 d . . P D 2
H20A H 0.8771 0.2639 1.2830 0.065 Uiso 0.5 1 calc R U P D 2
H20B H 0.8762 0.2704 1.1770 0.065 Uiso 0.5 1 calc R U P D 2
Cl21 Cl 0.9710(7) 0.3104(3) 1.2430(17) 0.134(4) Uani 0.5 1 d D . P D 2
Cl22 Cl 0.7332(11) 0.3156(3) 1.2460(15) 0.160(6) Uani 0.5 1 d D . P D 2
Cl31 Cl 0.4931(14) 0.4686(4) 0.2688(17) 0.114(7) Uani 0.5 1 d . . P E 1
Cl32 Cl 0.6807(12) 0.4255(6) 0.2916(16) 0.128(8) Uani 0.5 1 d . . P E 1
C39 C 0.543(9) 0.426(3) 0.202(9) 0.35(8) Uiso 0.5 1 d . . P F 2
H39B H 0.5134 0.4055 0.2424 0.417 Uiso 0.5 1 calc R U P F 2
H39A H 0.5245 0.4192 0.1391 0.417 Uiso 0.5 1 calc R U P F 2
Cl33 Cl 0.4840(15) 0.4856(7) 0.2380(15) 0.220(13) Uani 0.5 1 d . . P F 2
Cl34 Cl 0.656(2) 0.4324(7) 0.2140(15) 0.184(11) Uani 0.5 1 d . . P F 2
P10 P 0.2976(3) 0.33808(8) 1.2476(6) 0.0629(8) Uani 1 1 d D . . . .
F13 F 0.3946(13) 0.3175(6) 1.2014(13) 0.116(8) Uiso 0.5 1 d D . P G 1
F11 F 0.2443(17) 0.3541(6) 1.1663(13) 0.107(10) Uiso 0.5 1 d D . P G 1
F14 F 0.1972(14) 0.3541(5) 1.3120(11) 0.055(4) Uiso 0.5 1 d D . P G 1
F12 F 0.2235(11) 0.2982(3) 1.2344(15) 0.086(5) Uiso 0.5 1 d D . P G 1
F15 F 0.3650(13) 0.3757(5) 1.2727(13) 0.090(6) Uiso 0.5 1 d D . P G 1
F16 F 0.3394(15) 0.3184(6) 1.3392(10) 0.083(6) Uiso 0.5 1 d D . P G 1
F1 F 0.1807(13) 0.3437(6) 1.2103(15) 0.152(13) Uiso 0.5 1 d D . P G 2
F6 F 0.259(2) 0.3480(7) 1.3441(12) 0.168(17) Uiso 0.5 1 d D . P G 2
F3 F 0.2833(12) 0.2949(3) 1.2707(11) 0.075(5) Uiso 0.5 1 d D . P G 2
F5 F 0.3479(17) 0.3331(6) 1.1524(10) 0.109(9) Uiso 0.5 1 d D . P G 2
F2 F 0.4219(12) 0.3359(6) 1.2843(13) 0.138(9) Uiso 0.5 1 d D . P G 2
F4 F 0.3157(13) 0.3845(3) 1.2298(14) 0.089(6) Uiso 0.5 1 d D . P G 2
C5 C 1.2769(16) 0.2775(5) 0.742(3) 0.034(7) Uiso 0.7 1 d . . P H 1
O3 O 1.3549(11) 0.2570(4) 0.7605(19) 0.056(5) Uiso 0.7 1 d . . P H 1
C6 C 1.1708(14) 0.2172(5) 0.7166(13) 0.061(6) Uiso 0.7 1 d . . P H 1
H6A H 1.1062 0.2072 0.6842 0.092 Uiso 0.7 1 calc R U P H 1
H6B H 1.2372 0.2030 0.6972 0.092 Uiso 0.7 1 calc R U P H 1
H6C H 1.1600 0.2132 0.7809 0.092 Uiso 0.7 1 calc R U P H 1
O4 O 1.1845(13) 0.2604(5) 0.6978(11) 0.073(5) Uiso 0.7 1 d . . P H 1
C5A C 1.253(4) 0.2754(14) 0.749(11) 0.045(16) Uiso 0.3 1 d . . P H 2
O3A O 1.333(3) 0.2563(10) 0.715(2) 0.037(8) Uiso 0.3 1 d . . P H 2
C6A C 1.193(4) 0.2181(12) 0.824(3) 0.055(11) Uiso 0.3 1 d . . P H 2
H6A1 H 1.1222 0.2061 0.8420 0.082 Uiso 0.3 1 calc R U P H 2
H6A2 H 1.2330 0.2001 0.7849 0.082 Uiso 0.3 1 calc R U P H 2
H6A3 H 1.2374 0.2233 0.8778 0.082 Uiso 0.3 1 calc R U P H 2
O4A O 1.1678(16) 0.2618(6) 0.7691(16) 0.018(6) Uiso 0.3 1 d . . P H 2
C38 C 0.533(2) 0.4346(12) 0.300(3) 0.072(10) Uani 0.5 1 d . . P E 1
H38A H 0.4939 0.4131 0.2680 0.086 Uiso 0.5 1 calc R U P E 1
H38B H 0.5116 0.4326 0.3636 0.086 Uiso 0.5 1 calc R U P E 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
Pt C1 1.948(10) . ?
Pt C3 2.069(7) . ?
Pt P4 2.292(9) . ?
Pt P2 2.352(7) . ?
Pt Ir 3.0047(4) . ?
Ir C2 1.888(10) . ?
Ir C4 2.088(8) . ?
Ir P3 2.278(9) . ?
Ir P1 2.315(8) . ?
P1 C20 1.823(13) . ?
P1 C10 1.825(12) . ?
P1 C7 1.85(3) . ?
P2 C40 1.754(12) . ?
P2 C7 1.78(2) . ?
P2 C30 1.831(17) . ?
P2 C30A 1.838(18) . ?
P3 C50 1.810(13) . ?
P3 C60 1.832(14) . ?
P3 C8 1.84(3) . ?
P4 C70 1.826(17) . ?
P4 C70A 1.83(2) . ?
P4 C8 1.87(3) . ?
P4 C80 1.898(14) . ?
C2 O2 1.123(11) . ?
C1 O1 1.099(9) . ?
C3 C4 1.339(11) . ?
C4 C5 1.48(2) . ?
C4 C5A 1.55(5) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C30A C31A 1.3900 . ?
C30A C35A 1.3900 . ?
C31A C32A 1.3900 . ?
C32A C33A 1.3900 . ?
C33A C34A 1.3900 . ?
C34A C35A 1.3900 . ?
C40 C41 1.3900 . ?
C40 C45 1.3900 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C60 C65 1.3900 . ?
C60 C61 1.3900 . ?
C65 C64 1.3900 . ?
C64 C63 1.3900 . ?
C63 C62 1.3900 . ?
C62 C61 1.3900 . ?
C70 C71 1.3900 . ?
C70 C75 1.3900 . ?
C71 C72 1.3900 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C70A C71A 1.3900 . ?
C70A C75A 1.3900 . ?
C71A C72A 1.3900 . ?
C72A C73A 1.3900 . ?
C73A C74A 1.3900 . ?
C74A C75A 1.3900 . ?
C80 C81 1.3900 . ?
C80 C85 1.3900 . ?
C81 C82 1.3900 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
C29 Cl24 1.65(2) . ?
C29 Cl23 1.73(2) . ?
C28 Cl21 1.47(2) . ?
C28 Cl22 2.02(2) . ?
Cl31 C38 1.33(4) . ?
Cl32 C38 1.82(3) . ?
C39 Cl34 1.40(10) . ?
C39 Cl33 2.21(11) . ?
P10 F11 1.481(15) . ?
P10 F3 1.515(11) . ?
P10 F13 1.529(14) . ?
P10 F1 1.529(14) . ?
P10 F6 1.555(16) . ?
P10 F5 1.559(15) . ?
P10 F15 1.561(13) . ?
P10 F2 1.599(14) . ?
P10 F16 1.607(15) . ?
P10 F4 1.614(11) . ?
P10 F12 1.636(11) . ?
P10 F14 1.641(14) . ?
C5 O3 1.20(2) . ?
C5 O4 1.42(3) . ?
C6 O4 1.50(2) . ?
C5A O4A 1.17(7) . ?
C5A O3A 1.28(9) . ?
C6A O4A 1.72(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt C3 170.6(3) . . ?
C1 Pt P4 99.8(10) . . ?
C3 Pt P4 81.7(9) . . ?
C1 Pt P2 95.7(10) . . ?
C3 Pt P2 84.8(9) . . ?
P4 Pt P2 161.07(8) . . ?
C1 Pt Ir 101.7(2) . . ?
C3 Pt Ir 68.8(2) . . ?
P4 Pt Ir 93.7(2) . . ?
P2 Pt Ir 93.9(2) . . ?
C2 Ir C4 174.3(14) . . ?
C2 Ir P3 90.6(11) . . ?
C4 Ir P3 84.0(11) . . ?
C2 Ir P1 96.4(11) . . ?
C4 Ir P1 89.0(11) . . ?
P3 Ir P1 173.03(8) . . ?
C2 Ir Pt 118.1(3) . . ?
C4 Ir Pt 63.9(2) . . ?
P3 Ir Pt 88.1(2) . . ?
P1 Ir Pt 88.32(19) . . ?
C20 P1 C10 108.3(8) . . ?
C20 P1 C7 102.8(9) . . ?
C10 P1 C7 102.8(9) . . ?
C20 P1 Ir 117.5(6) . . ?
C10 P1 Ir 112.1(6) . . ?
C7 P1 Ir 112.0(8) . . ?
C40 P2 C7 109.7(9) . . ?
C40 P2 C30 99.2(9) . . ?
C7 P2 C30 103.3(11) . . ?
C40 P2 C30A 107.3(10) . . ?
C7 P2 C30A 108.3(11) . . ?
C40 P2 Pt 118.1(5) . . ?
C7 P2 Pt 108.7(8) . . ?
C30 P2 Pt 116.5(8) . . ?
C30A P2 Pt 104.1(8) . . ?
C50 P3 C60 100.0(8) . . ?
C50 P3 C8 102.9(9) . . ?
C60 P3 C8 102.4(11) . . ?
C50 P3 Ir 115.2(6) . . ?
C60 P3 Ir 116.6(7) . . ?
C8 P3 Ir 117.2(10) . . ?
C70 P4 C8 101.6(11) . . ?
C70A P4 C8 100.6(12) . . ?
C70 P4 C80 101.2(9) . . ?
C70A P4 C80 96.2(10) . . ?
C8 P4 C80 106.4(11) . . ?
C70 P4 Pt 113.8(8) . . ?
C70A P4 Pt 119.1(9) . . ?
C8 P4 Pt 113.3(9) . . ?
C80 P4 Pt 118.5(6) . . ?
O2 C2 Ir 171(3) . . ?
O1 C1 Pt 171.8(15) . . ?
P2 C7 P1 117.9(13) . . ?
P3 C8 P4 112.1(13) . . ?
C4 C3 Pt 108.8(6) . . ?
C3 C4 C5 117.2(10) . . ?
C3 C4 C5A 128(2) . . ?
C3 C4 Ir 118.5(6) . . ?
C5 C4 Ir 124.2(9) . . ?
C5A C4 Ir 113(2) . . ?
C11 C10 C15 120.0 . . ?
C11 C10 P1 123.7(8) . . ?
C15 C10 P1 116.2(8) . . ?
C12 C11 C10 120.0 . . ?
C13 C12 C11 120.0 . . ?
C12 C13 C14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C14 C15 C10 120.0 . . ?
C21 C20 C25 120.0 . . ?
C21 C20 P1 121.5(8) . . ?
C25 C20 P1 118.5(8) . . ?
C22 C21 C20 120.0 . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C24 C25 C20 120.0 . . ?
C31 C30 C35 120.0 . . ?
C31 C30 P2 118.4(12) . . ?
C35 C30 P2 121.5(12) . . ?
C30 C31 C32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C35 120.0 . . ?
C34 C35 C30 120.0 . . ?
C31A C30A C35A 120.0 . . ?
C31A C30A P2 118.0(12) . . ?
C35A C30A P2 122.0(12) . . ?
C32A C31A C30A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C34A C35A C30A 120.0 . . ?
C41 C40 C45 120.0 . . ?
C41 C40 P2 121.8(8) . . ?
C45 C40 P2 117.8(8) . . ?
C42 C41 C40 120.0 . . ?
C43 C42 C41 120.0 . . ?
C42 C43 C44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C44 C45 C40 120.0 . . ?
C51 C50 C55 120.0 . . ?
C51 C50 P3 124.0(9) . . ?
C55 C50 P3 115.6(8) . . ?
C50 C51 C52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C52 C53 C54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C54 C55 C50 120.0 . . ?
C65 C60 C61 120.0 . . ?
C65 C60 P3 119.9(10) . . ?
C61 C60 P3 119.9(10) . . ?
C64 C65 C60 120.0 . . ?
C65 C64 C63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C62 C61 C60 120.0 . . ?
C71 C70 C75 120.0 . . ?
C71 C70 P4 122.5(12) . . ?
C75 C70 P4 117.3(12) . . ?
C72 C71 C70 120.0 . . ?
C73 C72 C71 120.0 . . ?
C72 C73 C74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C74 C75 C70 120.0 . . ?
C71A C70A C75A 120.0 . . ?
C71A C70A P4 124.1(15) . . ?
C75A C70A P4 115.9(15) . . ?
C72A C71A C70A 120.0 . . ?
C71A C72A C73A 120.0 . . ?
C74A C73A C72A 120.0 . . ?
C73A C74A C75A 120.0 . . ?
C74A C75A C70A 120.0 . . ?
C81 C80 C85 120.0 . . ?
C81 C80 P4 123.9(10) . . ?
C85 C80 P4 116.0(10) . . ?
C80 C81 C82 120.0 . . ?
C83 C82 C81 120.0 . . ?
C82 C83 C84 120.0 . . ?
C83 C84 C85 120.0 . . ?
C84 C85 C80 120.0 . . ?
Cl24 C29 Cl23 115.6(15) . . ?
Cl21 C28 Cl22 109.9(13) . . ?
Cl34 C39 Cl33 98(6) . . ?
F11 P10 F13 97.3(10) . . ?
F3 P10 F1 95.7(9) . . ?
F3 P10 F6 87.9(10) . . ?
F1 P10 F6 92.0(12) . . ?
F3 P10 F5 98.4(9) . . ?
F1 P10 F5 92.2(11) . . ?
F6 P10 F5 172.0(12) . . ?
F11 P10 F15 97.1(9) . . ?
F13 P10 F15 94.8(8) . . ?
F3 P10 F2 89.1(9) . . ?
F1 P10 F2 175.2(11) . . ?
F6 P10 F2 88.4(11) . . ?
F5 P10 F2 86.8(10) . . ?
F11 P10 F16 172.4(11) . . ?
F13 P10 F16 87.5(10) . . ?
F15 P10 F16 88.4(11) . . ?
F3 P10 F4 176.2(11) . . ?
F1 P10 F4 86.7(9) . . ?
F6 P10 F4 89.1(10) . . ?
F5 P10 F4 84.4(9) . . ?
F2 P10 F4 88.5(8) . . ?
F11 P10 F12 88.1(9) . . ?
F13 P10 F12 89.2(8) . . ?
F15 P10 F12 173.0(11) . . ?
F16 P10 F12 86.0(9) . . ?
F11 P10 F14 92.3(11) . . ?
F13 P10 F14 169.4(10) . . ?
F15 P10 F14 88.4(9) . . ?
F16 P10 F14 82.5(10) . . ?
F12 P10 F14 86.7(8) . . ?
O3 C5 O4 118.8(19) . . ?
O3 C5 C4 131.5(18) . . ?
O4 C5 C4 108.8(18) . . ?
C5 O4 C6 113.4(16) . . ?
O4A C5A O3A 125(5) . . ?
O4A C5A C4 119(4) . . ?
O3A C5A C4 115(6) . . ?
C5A O4A C6A 108(4) . . ?
Cl31 C38 Cl32 118(2) . . ?

_refine_diff_density_max         0.933
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.114

