# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 2110646'
loop_
_audit_author_name
_audit_author_address
'Zihao Yin'
;Shaanxi Normal University
China
;
_audit_update_record             
;
2021-09-19 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2021-06-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        TPACage
_chemical_formula_moiety         'C174 H252 N8 O12 P12 Pt6, 2(C1 F3 O3 S1)'
_chemical_formula_sum            'C176 H252 F6 N8 O18 P12 Pt6 S2'
_chemical_formula_weight         4488.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -5.3886 5.5592 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   31.9128(18)
_cell_length_b                   31.9128(18)
_cell_length_c                   17.9523(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15834(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      51.594
_cell_measurement_theta_min      2.554
_shelx_estimated_absorpt_T_max   0.691
_shelx_estimated_absorpt_T_min   0.646
_exptl_absorpt_coefficient_mu    3.992
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.4649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1422 before and 0.0860 after correction.
The Ratio of minimum to maximum transmission is 0.6183.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    0.941
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4484
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            84333
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.914
_diffrn_reflns_theta_min         1.391
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10295
_reflns_number_total             22604
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.339
_refine_diff_density_min         -1.536
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         22604
_refine_ls_number_restraints     281
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0695
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1469P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2303
_refine_ls_wR_factor_ref         0.2590
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-C31
 1.8 with sigma of 0.01
 C31-C32
 1.5 with sigma of 0.01
 C59-S2
 1.6 with sigma of 0.02
 C32-P1
 2.8 with sigma of 0.1
 P1-C32
 2.8 with sigma of 0.01
 P1-C30
 2.8 with sigma of 0.01
 C38-C37 \\sim C34-C33 \\sim C36-C35
 with sigma of 0.02
 P1-C31 \\sim P1-C27 \\sim P1-C29
 with sigma of 0.02
 C30-C29 \\sim C28-C27 \\sim C32-C31
 with sigma of 0.002
 P2-C37 \\sim P2-C33 \\sim P2-C35
 with sigma of 0.02
 C21-C20 \\sim C8-C7
 with sigma of 0.002
 C22-C21 \\sim C9-C8 \\sim C7-C4 \\sim C20-C17
 with sigma of 0.002
3. Rigid bond restraints
 C27, C28
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 P1, C29
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 P3, C45
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 P2, C35
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
P1 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
P4 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
P3 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
P2 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
S2 \\sim F2 \\sim O5 \\sim C59: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
S1 \\sim F1 \\sim O6 \\sim C60: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
C17 \\sim C20 \\sim C21 \\sim C22: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(P1) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C31) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C21) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5.a Riding coordinates:
 C34(H34A,H34B,H34C), C36(H36A,H36B,H36C)
5.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C29(H29A,H29B), C31(H31A,H31B), C33(H33A,H33B), C35(H35A,
 H35B), C37(H37A,H37B), C39(H39A,H39B), C41(H41A,H41B), C43(H43A,H43B),
 C45(H45A,H45B), C47(H47A,H47B), C49(H49A,H49B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
  C24(H24), C25(H25), C26(H26), C53(H53), C54(H54), C56(H56), C57(H57)
5.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C38(H38A,H38B,
 H38C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C46(H46A,
 H46B,H46C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.33396(2) -0.11376(2) 0.15705(3) 0.1400(2) Uani 1 1 d . . . . .
Pt2 Pt 0.21626(2) 0.01682(2) 0.63991(2) 0.10668(18) Uani 1 1 d . . . . .
P1 P 0.37408(16) -0.12886(12) 0.0707(3) 0.2273(17) Uani 1 1 d D U . . .
P2 P 0.27923(12) -0.19077(9) 0.1851(2) 0.1865(14) Uani 1 1 d D U . . .
P3 P 0.14435(8) -0.05234(8) 0.64268(16) 0.1292(8) Uani 1 1 d . U . . .
P4 P 0.20727(9) 0.05447(9) 0.73948(16) 0.1409(9) Uani 1 1 d . U . . .
O1 O 0.3037(2) -0.09610(19) 0.2442(3) 0.1273(19) Uani 1 1 d . . . . .
O2 O 0.2746(3) -0.0635(3) 0.1659(4) 0.143(2) Uani 1 1 d . . . . .
O3 O 0.22981(17) -0.01385(18) 0.5473(4) 0.1065(15) Uani 1 1 d . . . . .
O4 O 0.2184(2) 0.0353(2) 0.4710(3) 0.1291(18) Uani 1 1 d . . . . .
N1 N 0.3844(3) -0.0403(3) 0.1543(6) 0.137(3) Uani 1 1 d . . . . .
N2 N 0.666667 0.333333 0.1055(7) 0.111(3) Uani 1 3 d S T P . .
N3 N 0.2877(2) 0.0733(2) 0.6212(4) 0.120(2) Uani 1 1 d . . . . .
N4 N 0.666667 0.333333 0.5627(7) 0.116(4) Uani 1 3 d S T P . .
C1 C 0.6170(2) 0.2956(3) 0.5678(5) 0.114(3) Uani 1 1 d . . . . .
C2 C 0.6048(3) 0.2564(3) 0.6144(6) 0.128(3) Uani 1 1 d . . . . .
H2 H 0.629093 0.253989 0.641464 0.153 Uiso 1 1 calc R U . . .
C3 C 0.5567(3) 0.2208(3) 0.6207(6) 0.130(3) Uani 1 1 d . . . . .
H3 H 0.548318 0.193349 0.651197 0.156 Uiso 1 1 calc R U . . .
C4 C 0.5203(2) 0.2243(3) 0.5834(5) 0.116(3) Uani 1 1 d D . . . .
C5 C 0.5337(3) 0.2633(3) 0.5393(6) 0.131(3) Uani 1 1 d . . . . .
H5 H 0.509467 0.267016 0.514442 0.157 Uiso 1 1 calc R U . . .
C6 C 0.5813(3) 0.2976(3) 0.5296(6) 0.130(3) Uani 1 1 d . . . . .
H6 H 0.589501 0.323261 0.495442 0.156 Uiso 1 1 calc R U . . .
C7 C 0.4690(2) 0.1853(3) 0.5965(5) 0.118(3) Uani 1 1 d D . . . .
H7 H 0.464464 0.158026 0.624183 0.141 Uiso 1 1 calc R U . . .
C8 C 0.4322(3) 0.1848(3) 0.5754(5) 0.131(3) Uani 1 1 d D . . . .
H8 H 0.436605 0.211509 0.546080 0.157 Uiso 1 1 calc R U . . .
C9 C 0.3810(2) 0.1464(3) 0.5910(6) 0.122(3) Uani 1 1 d D . . . .
C10 C 0.3708(3) 0.1064(4) 0.6409(6) 0.142(3) Uani 1 1 d . . . . .
H10 H 0.396336 0.104503 0.664990 0.170 Uiso 1 1 calc R U . . .
C11 C 0.3232(3) 0.0713(3) 0.6523(6) 0.137(3) Uani 1 1 d . . . . .
H11 H 0.316207 0.044796 0.684113 0.165 Uiso 1 1 calc R U . . .
C12 C 0.2973(3) 0.1112(3) 0.5773(5) 0.123(3) Uani 1 1 d . . . . .
H12 H 0.271066 0.112998 0.555789 0.148 Uiso 1 1 calc R U . . .
C13 C 0.3440(3) 0.1476(3) 0.5621(5) 0.127(3) Uani 1 1 d . . . . .
H13 H 0.349171 0.173671 0.530521 0.152 Uiso 1 1 calc R U . . .
C14 C 0.6278(3) 0.2853(2) 0.1105(5) 0.109(2) Uani 1 1 d . . . . .
C15 C 0.5852(3) 0.2714(3) 0.0697(6) 0.124(3) Uani 1 1 d . . . . .
H15 H 0.582933 0.294520 0.039158 0.149 Uiso 1 1 calc R U . . .
C16 C 0.5468(3) 0.2249(3) 0.0733(6) 0.144(3) Uani 1 1 d . . . . .
H16 H 0.518779 0.215688 0.043839 0.172 Uiso 1 1 calc R U . . .
C17 C 0.5490(3) 0.1912(3) 0.1203(7) 0.136(2) Uani 1 1 d D U . . .
C18 C 0.5925(4) 0.2052(3) 0.1582(6) 0.137(3) Uani 1 1 d . . . . .
H18 H 0.595707 0.182242 0.187546 0.165 Uiso 1 1 calc R U . . .
C19 C 0.6300(3) 0.2513(3) 0.1532(6) 0.128(3) Uani 1 1 d . . . . .
H19 H 0.658688 0.260118 0.180617 0.154 Uiso 1 1 calc R U . . .
C20 C 0.5056(3) 0.1413(3) 0.1193(6) 0.156(2) Uani 1 1 d D U . . .
H20 H 0.480195 0.135734 0.085919 0.187 Uiso 1 1 calc R U . . .
C21 C 0.4998(4) 0.1071(3) 0.1576(6) 0.163(3) Uani 1 1 d D U . . .
H21 H 0.525088 0.113455 0.191631 0.196 Uiso 1 1 calc R U . . .
C22 C 0.4577(4) 0.0563(3) 0.1574(8) 0.164(3) Uani 1 1 d D U . . .
C23 C 0.4183(4) 0.0413(4) 0.1098(6) 0.147(4) Uani 1 1 d . . . . .
H23 H 0.415296 0.063432 0.077894 0.176 Uiso 1 1 calc R U . . .
C24 C 0.3817(4) -0.0100(3) 0.1114(7) 0.148(4) Uani 1 1 d . . . . .
H24 H 0.354638 -0.021255 0.078964 0.178 Uiso 1 1 calc R U . . .
C25 C 0.4206(4) -0.0223(4) 0.1983(9) 0.168(5) Uani 1 1 d . . . . .
H25 H 0.422107 -0.044448 0.232165 0.201 Uiso 1 1 calc R U . . .
C26 C 0.4576(5) 0.0245(4) 0.2033(8) 0.185(5) Uani 1 1 d . . . . .
H26 H 0.482503 0.033718 0.239313 0.222 Uiso 1 1 calc R U . . .
C27 C 0.4233(5) -0.0716(4) 0.0312(9) 0.242(3) Uani 1 1 d D U . . .
H27A H 0.408716 -0.054032 0.007111 0.290 Uiso 1 1 calc R U . . .
H27B H 0.443979 -0.051220 0.072489 0.290 Uiso 1 1 calc R U . . .
C28 C 0.4551(6) -0.0778(6) -0.0253(10) 0.280(5) Uani 1 1 d D U . . .
H28A H 0.451242 -0.110140 -0.020020 0.421 Uiso 1 1 calc R U . . .
H28B H 0.488981 -0.053284 -0.016676 0.421 Uiso 1 1 calc R U . . .
H28C H 0.445579 -0.074103 -0.075666 0.421 Uiso 1 1 calc R U . . .
C29 C 0.4020(5) -0.1644(5) 0.0946(7) 0.230(3) Uani 1 1 d D U . . .
H29A H 0.376727 -0.199011 0.096244 0.277 Uiso 1 1 calc R U . . .
H29B H 0.425365 -0.160405 0.055168 0.277 Uiso 1 1 calc R U . . .
C30 C 0.4280(5) -0.1503(5) 0.1689(7) 0.239(4) Uani 1 1 d D U . . .
H30A H 0.454820 -0.116828 0.166416 0.359 Uiso 1 1 calc R U . . .
H30B H 0.440732 -0.171877 0.180341 0.359 Uiso 1 1 calc R U . . .
H30C H 0.405363 -0.153041 0.208044 0.359 Uiso 1 1 calc R U . . .
C31 C 0.3429(5) -0.1555(5) -0.0130(6) 0.265(4) Uani 1 1 d D U . . .
H31A H 0.367034 -0.149180 -0.052455 0.317 Uiso 1 1 calc R U . . .
H31B H 0.323731 -0.191006 -0.005800 0.317 Uiso 1 1 calc R U . . .
C32 C 0.3092(5) -0.1382(6) -0.0404(8) 0.291(6) Uani 1 1 d D U . . .
H32A H 0.275571 -0.163766 -0.032997 0.436 Uiso 1 1 calc R U . . .
H32B H 0.315011 -0.130215 -0.093457 0.436 Uiso 1 1 calc R U . . .
H32C H 0.315300 -0.109328 -0.012298 0.436 Uiso 1 1 calc R U . . .
C33 C 0.3052(5) -0.2133(4) 0.2636(7) 0.212(3) Uani 1 1 d D U . . .
H33A H 0.278793 -0.243511 0.285381 0.254 Uiso 1 1 calc R U . . .
H33B H 0.329507 -0.220500 0.242298 0.254 Uiso 1 1 calc R U . . .
C34 C 0.3274(6) -0.1772(5) 0.3212(8) 0.245(5) Uani 1 1 d D U . . .
H34A H 0.316186 -0.153782 0.326956 0.368 Uiso 1 1 d R U . . .
H34B H 0.320646 -0.196192 0.367006 0.368 Uiso 1 1 d R U . . .
H34C H 0.362286 -0.159832 0.311566 0.368 Uiso 1 1 d R U . . .
C35 C 0.2185(4) -0.1982(4) 0.2112(9) 0.212(3) Uani 1 1 d D U . . .
H35A H 0.195814 -0.231754 0.227428 0.254 Uiso 1 1 calc R U . . .
H35B H 0.221923 -0.175702 0.251880 0.254 Uiso 1 1 calc R U . . .
C36 C 0.2016(6) -0.1867(5) 0.1431(10) 0.261(6) Uani 1 1 d D U . . .
H36A H 0.186332 -0.167375 0.154990 0.391 Uiso 1 1 d R U . . .
H36B H 0.226582 -0.169965 0.105190 0.391 Uiso 1 1 d R U . . .
H36C H 0.177032 -0.218385 0.124190 0.391 Uiso 1 1 d R U . . .
C37 C 0.2649(4) -0.2410(3) 0.1207(7) 0.194(3) Uani 1 1 d D U . . .
H37A H 0.251661 -0.235790 0.073993 0.233 Uiso 1 1 calc R U . . .
H37B H 0.295111 -0.241054 0.108189 0.233 Uiso 1 1 calc R U . . .
C38 C 0.2290(4) -0.2893(3) 0.1529(8) 0.206(4) Uani 1 1 d D U . . .
H38A H 0.228421 -0.286753 0.207237 0.310 Uiso 1 1 calc R U . . .
H38B H 0.238522 -0.313254 0.139716 0.310 Uiso 1 1 calc R U . . .
H38C H 0.196813 -0.299544 0.132738 0.310 Uiso 1 1 calc R U . . .
C39 C 0.2575(4) 0.1132(4) 0.7531(6) 0.166(3) Uani 1 1 d . U . . .
H39A H 0.286438 0.110175 0.762615 0.199 Uiso 1 1 calc R U . . .
H39B H 0.263262 0.131803 0.706484 0.199 Uiso 1 1 calc R U . . .
C40 C 0.2520(4) 0.1434(4) 0.8203(7) 0.217(5) Uani 1 1 d . U . . .
H40A H 0.226976 0.151525 0.807708 0.326 Uiso 1 1 calc R U . . .
H40B H 0.282878 0.173285 0.828178 0.326 Uiso 1 1 calc R U . . .
H40C H 0.242741 0.123950 0.865885 0.326 Uiso 1 1 calc R U . . .
C41 C 0.1937(4) 0.0248(4) 0.8264(7) 0.175(3) Uani 1 1 d . U . . .
H41A H 0.188513 0.044176 0.864492 0.210 Uiso 1 1 calc R U . . .
H41B H 0.163979 -0.007286 0.822783 0.210 Uiso 1 1 calc R U . . .
C42 C 0.2337(6) 0.0194(5) 0.8459(8) 0.223(5) Uani 1 1 d . U . . .
H42A H 0.224978 -0.014498 0.840133 0.334 Uiso 1 1 calc R U . . .
H42B H 0.242731 0.029412 0.897762 0.334 Uiso 1 1 calc R U . . .
H42C H 0.261057 0.039726 0.813225 0.334 Uiso 1 1 calc R U . . .
C43 C 0.1567(4) 0.0679(4) 0.7263(7) 0.160(3) Uani 1 1 d . U . . .
H43A H 0.125765 0.037408 0.718442 0.192 Uiso 1 1 calc R U . . .
H43B H 0.153404 0.083987 0.771308 0.192 Uiso 1 1 calc R U . . .
C44 C 0.1676(5) 0.0994(5) 0.6619(8) 0.196(4) Uani 1 1 d . U . . .
H44A H 0.164156 0.080965 0.616323 0.294 Uiso 1 1 calc R U . . .
H44B H 0.200896 0.126417 0.665614 0.294 Uiso 1 1 calc R U . . .
H44C H 0.145192 0.111918 0.660225 0.294 Uiso 1 1 calc R U . . .
C45 C 0.1521(4) -0.1042(3) 0.6299(7) 0.157(2) Uani 1 1 d . U . . .
H45A H 0.120689 -0.134576 0.625488 0.189 Uiso 1 1 calc R U . . .
H45B H 0.172440 -0.100431 0.585974 0.189 Uiso 1 1 calc R U . . .
C46 C 0.1791(5) -0.1016(5) 0.7065(9) 0.215(5) Uani 1 1 d . U . . .
H46A H 0.196348 -0.119595 0.701250 0.323 Uiso 1 1 calc R U . . .
H46B H 0.155196 -0.115801 0.746597 0.323 Uiso 1 1 calc R U . . .
H46C H 0.202220 -0.067709 0.718373 0.323 Uiso 1 1 calc R U . . .
C47 C 0.1022(3) -0.0676(3) 0.7204(6) 0.162(3) Uani 1 1 d . U . . .
H47A H 0.119283 -0.065560 0.767433 0.195 Uiso 1 1 calc R U . . .
H47B H 0.091369 -0.043435 0.722945 0.195 Uiso 1 1 calc R U . . .
C48 C 0.0603(4) -0.1154(4) 0.7140(8) 0.207(5) Uani 1 1 d . U . . .
H48A H 0.043212 -0.117652 0.667398 0.310 Uiso 1 1 calc R U . . .
H48B H 0.038561 -0.121257 0.756224 0.310 Uiso 1 1 calc R U . . .
H48C H 0.070591 -0.139572 0.713906 0.310 Uiso 1 1 calc R U . . .
C49 C 0.1118(4) -0.0596(4) 0.5567(7) 0.161(3) Uani 1 1 d . U . . .
H49A H 0.132088 -0.059165 0.514698 0.193 Uiso 1 1 calc R U . . .
H49B H 0.082049 -0.091759 0.557108 0.193 Uiso 1 1 calc R U . . .
C50 C 0.0980(4) -0.0223(4) 0.5430(9) 0.204(4) Uani 1 1 d . U . . .
H50A H 0.120004 0.001014 0.506268 0.305 Uiso 1 1 calc R U . . .
H50B H 0.100000 -0.005489 0.589692 0.305 Uiso 1 1 calc R U . . .
H50C H 0.064753 -0.037832 0.523984 0.305 Uiso 1 1 calc R U . . .
C51 C 0.2283(3) 0.0029(3) 0.4827(6) 0.107(2) Uani 1 1 d . . . . .
C52 C 0.2400(2) -0.0191(3) 0.4170(5) 0.103(2) Uani 1 1 d . . . . .
C53 C 0.2448(3) 0.0009(3) 0.3474(7) 0.136(3) Uani 1 1 d . . . . .
H53 H 0.239010 0.027158 0.341298 0.163 Uiso 1 1 calc R U . . .
C54 C 0.2576(4) -0.0162(3) 0.2865(6) 0.136(3) Uani 1 1 d . . . . .
H54 H 0.260143 -0.002018 0.239039 0.163 Uiso 1 1 calc R U . . .
C55 C 0.2669(3) -0.0540(3) 0.2939(6) 0.115(3) Uani 1 1 d . . . . .
C56 C 0.2613(3) -0.0744(3) 0.3620(6) 0.121(3) Uani 1 1 d . . . . .
H56 H 0.266582 -0.101009 0.367961 0.145 Uiso 1 1 calc R U . . .
C57 C 0.2474(3) -0.0564(3) 0.4260(5) 0.121(3) Uani 1 1 d . . . . .
H57 H 0.243721 -0.070956 0.473542 0.146 Uiso 1 1 calc R U . . .
C58 C 0.2818(3) -0.0721(3) 0.2282(6) 0.115(3) Uani 1 1 d . . . . .
S1 S 0.333333 -0.333333 0.1108(5) 0.203(2) Uani 1 3 d S TU P . .
F1 F 0.2951(4) -0.3353(6) 0.2279(6) 0.324(5) Uani 1 1 d . U . . .
O6 O 0.3389(4) -0.2856(3) 0.0895(5) 0.205(3) Uani 1 1 d . U . . .
C60 C 0.333333 -0.333333 0.198(2) 0.217(3) Uani 1 3 d S TU P . .
S2 S 0.000000 0.000000 0.2621(6) 0.226(3) Uani 1 3 d DS TU P . .
F2 F -0.0438(4) -0.0338(4) 0.3857(8) 0.322(5) Uani 1 1 d . U . . .
O5 O 0.0461(4) 0.0282(4) 0.2489(8) 0.289(5) Uani 1 1 d . U . . .
C59 C 0.000000 0.000000 0.3518(13) 0.242(4) Uani 1 3 d DS TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P1 2.211(3) . ?
Pt1 P2 2.247(2) . ?
Pt1 O1 2.060(5) . ?
Pt1 N1 2.078(7) . ?
Pt2 P3 2.253(2) . ?
Pt2 P4 2.251(3) . ?
Pt2 O3 2.081(5) . ?
Pt2 N3 2.109(6) . ?
P1 C27 1.855(11) . ?
P1 C29 1.809(11) . ?
P1 C31 1.769(8) . ?
P2 C33 1.946(12) . ?
P2 C35 1.891(11) . ?
P2 C37 1.838(9) . ?
P3 C45 1.805(10) . ?
P3 C47 1.827(10) . ?
P3 C49 1.810(11) . ?
P4 C39 1.770(10) . ?
P4 C41 1.764(12) . ?
P4 C43 1.881(12) . ?
O1 C58 1.302(11) . ?
O2 C58 1.200(10) . ?
O3 C51 1.288(10) . ?
O4 C51 1.242(9) . ?
N1 C24 1.272(13) . ?
N1 C25 1.276(14) . ?
N2 C14 1.413(7) 2_655 ?
N2 C14 1.413(7) 3_665 ?
N2 C14 1.413(7) . ?
N3 C11 1.293(10) . ?
N3 C12 1.343(10) . ?
N4 C1 1.436(7) 3_665 ?
N4 C1 1.436(7) 2_655 ?
N4 C1 1.436(7) . ?
C1 C2 1.389(11) . ?
C1 C6 1.359(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(11) . ?
C4 C5 1.352(12) . ?
C4 C7 1.500(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.367(11) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.225(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.501(6) . ?
C9 C10 1.457(13) . ?
C9 C13 1.309(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(11) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.382(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.408(11) . ?
C14 C19 1.357(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.375(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(13) . ?
C17 C18 1.403(13) . ?
C17 C20 1.501(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.358(11) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.223(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.502(6) . ?
C22 C23 1.393(16) . ?
C22 C26 1.305(16) . ?
C23 H23 0.9500 . ?
C23 C24 1.461(13) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.369(15) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.515(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.516(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.515(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.444(13) . ?
C34 H34A 0.9804 . ?
C34 H34B 0.9799 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.456(14) . ?
C36 H36A 0.9799 . ?
C36 H36B 0.9802 . ?
C36 H36C 0.9797 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.504(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.608(14) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.413(18) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.456(15) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.602(16) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.445(12) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.481(15) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.510(11) . ?
C52 C53 1.376(12) . ?
C52 C57 1.338(10) . ?
C53 H53 0.9500 . ?
C53 C54 1.372(12) . ?
C54 H54 0.9500 . ?
C54 C55 1.384(10) . ?
C55 C56 1.356(11) . ?
C55 C58 1.491(12) . ?
C56 H56 0.9500 . ?
C56 C57 1.448(11) . ?
C57 H57 0.9500 . ?
S1 O6 1.493(7) . ?
S1 O6 1.493(7) 2_545 ?
S1 O6 1.493(7) 3_655 ?
S1 C60 1.56(4) . ?
F1 C60 1.308(17) . ?
S2 O5 1.305(10) 3 ?
S2 O5 1.305(10) 2 ?
S2 O5 1.305(10) . ?
S2 C59 1.611(18) . ?
F2 C59 1.406(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pt1 P2 97.86(11) . . ?
O1 Pt1 P1 173.6(2) . . ?
O1 Pt1 P2 85.11(16) . . ?
O1 Pt1 N1 85.1(3) . . ?
N1 Pt1 P1 91.3(2) . . ?
N1 Pt1 P2 168.3(3) . . ?
P4 Pt2 P3 99.57(9) . . ?
O3 Pt2 P3 84.63(15) . . ?
O3 Pt2 P4 175.78(15) . . ?
O3 Pt2 N3 83.4(2) . . ?
N3 Pt2 P3 167.7(2) . . ?
N3 Pt2 P4 92.4(2) . . ?
C27 P1 Pt1 110.6(4) . . ?
C29 P1 Pt1 119.4(4) . . ?
C29 P1 C27 105.5(7) . . ?
C31 P1 Pt1 116.9(5) . . ?
C31 P1 C27 98.3(8) . . ?
C31 P1 C29 103.6(6) . . ?
C33 P2 Pt1 108.9(4) . . ?
C35 P2 Pt1 112.3(4) . . ?
C35 P2 C33 111.9(7) . . ?
C37 P2 Pt1 122.1(3) . . ?
C37 P2 C33 95.7(6) . . ?
C37 P2 C35 104.8(6) . . ?
C45 P3 Pt2 110.8(3) . . ?
C45 P3 C47 105.9(5) . . ?
C45 P3 C49 96.2(5) . . ?
C47 P3 Pt2 122.1(3) . . ?
C49 P3 Pt2 110.2(3) . . ?
C49 P3 C47 108.5(5) . . ?
C39 P4 Pt2 112.7(4) . . ?
C39 P4 C43 101.7(6) . . ?
C41 P4 Pt2 118.6(4) . . ?
C41 P4 C39 107.2(5) . . ?
C41 P4 C43 103.0(6) . . ?
C43 P4 Pt2 112.0(4) . . ?
C58 O1 Pt1 117.2(6) . . ?
C51 O3 Pt2 117.7(5) . . ?
C24 N1 Pt1 124.3(9) . . ?
C25 N1 Pt1 120.5(8) . . ?
C25 N1 C24 115.1(9) . . ?
C14 N2 C14 119.60(14) . 3_665 ?
C14 N2 C14 119.60(14) 2_655 3_665 ?
C14 N2 C14 119.60(14) 2_655 . ?
C11 N3 Pt2 119.2(6) . . ?
C11 N3 C12 119.0(7) . . ?
C12 N3 Pt2 121.8(6) . . ?
C1 N4 C1 119.59(15) 2_655 3_665 ?
C1 N4 C1 119.59(15) 2_655 . ?
C1 N4 C1 119.59(15) . 3_665 ?
C2 C1 N4 119.3(7) . . ?
C6 C1 N4 121.9(8) . . ?
C6 C1 C2 118.8(7) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(8) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(8) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C7 117.8(8) . . ?
C5 C4 C3 117.7(7) . . ?
C5 C4 C7 124.5(8) . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(9) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 121.4(9) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C4 C7 H7 116.4 . . ?
C8 C7 C4 127.2(9) . . ?
C8 C7 H7 116.4 . . ?
C7 C8 H8 116.6 . . ?
C7 C8 C9 126.7(9) . . ?
C9 C8 H8 116.6 . . ?
C10 C9 C8 120.4(8) . . ?
C13 C9 C8 122.1(9) . . ?
C13 C9 C10 117.5(7) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.3(8) . . ?
C11 C10 H10 120.8 . . ?
N3 C11 C10 122.2(9) . . ?
N3 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
N3 C12 H12 118.7 . . ?
N3 C12 C13 122.6(9) . . ?
C13 C12 H12 118.7 . . ?
C9 C13 C12 120.3(9) . . ?
C9 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 N2 119.6(7) . . ?
C19 C14 N2 122.4(8) . . ?
C19 C14 C15 118.0(7) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(9) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.9(9) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 118.1(8) . . ?
C16 C17 C20 115.8(10) . . ?
C18 C17 C20 125.8(10) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(8) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 H19 118.9 . . ?
C18 C19 C14 122.2(9) . . ?
C18 C19 H19 118.9 . . ?
C17 C20 H20 117.0 . . ?
C21 C20 C17 126.0(11) . . ?
C21 C20 H20 117.0 . . ?
C20 C21 H21 116.0 . . ?
C20 C21 C22 128.0(12) . . ?
C22 C21 H21 116.0 . . ?
C23 C22 C21 122.6(13) . . ?
C26 C22 C21 119.4(14) . . ?
C26 C22 C23 118.0(10) . . ?
C22 C23 H23 121.6 . . ?
C22 C23 C24 116.8(10) . . ?
C24 C23 H23 121.6 . . ?
N1 C24 C23 122.9(12) . . ?
N1 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
N1 C25 H25 115.7 . . ?
N1 C25 C26 128.6(13) . . ?
C26 C25 H25 115.7 . . ?
C22 C26 C25 118.3(14) . . ?
C22 C26 H26 120.9 . . ?
C25 C26 H26 120.9 . . ?
P1 C27 H27A 108.6 . . ?
P1 C27 H27B 108.6 . . ?
H27A C27 H27B 107.5 . . ?
C28 C27 P1 114.8(9) . . ?
C28 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P1 C29 H29A 109.0 . . ?
P1 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 P1 113.0(7) . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P1 C31 H31A 108.4 . . ?
P1 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 P1 115.5(8) . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P2 C33 H33A 109.5 . . ?
P2 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 P2 110.7(10) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C33 C34 H34A 117.6 . . ?
C33 C34 H34B 103.7 . . ?
C33 C34 H34C 106.8 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
P2 C35 H35A 110.9 . . ?
P2 C35 H35B 110.9 . . ?
H35A C35 H35B 108.9 . . ?
C36 C35 P2 104.2(10) . . ?
C36 C35 H35A 110.9 . . ?
C36 C35 H35B 110.9 . . ?
C35 C36 H36A 109.8 . . ?
C35 C36 H36B 114.6 . . ?
C35 C36 H36C 103.7 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
P2 C37 H37A 109.1 . . ?
P2 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 P2 112.5(8) . . ?
C38 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
P4 C39 H39A 108.5 . . ?
P4 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C40 C39 P4 115.3(7) . . ?
C40 C39 H39A 108.5 . . ?
C40 C39 H39B 108.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
P4 C41 H41A 110.4 . . ?
P4 C41 H41B 110.4 . . ?
H41A C41 H41B 108.6 . . ?
C42 C41 P4 106.8(10) . . ?
C42 C41 H41A 110.4 . . ?
C42 C41 H41B 110.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
P4 C43 H43A 110.0 . . ?
P4 C43 H43B 110.0 . . ?
H43A C43 H43B 108.3 . . ?
C44 C43 P4 108.6(8) . . ?
C44 C43 H43A 110.0 . . ?
C44 C43 H43B 110.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
P3 C45 H45A 111.9 . . ?
P3 C45 H45B 111.9 . . ?
H45A C45 H45B 109.6 . . ?
C46 C45 P3 99.2(8) . . ?
C46 C45 H45A 111.9 . . ?
C46 C45 H45B 111.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
P3 C47 H47A 109.0 . . ?
P3 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
C48 C47 P3 112.9(8) . . ?
C48 C47 H47A 109.0 . . ?
C48 C47 H47B 109.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
P3 C49 H49A 108.5 . . ?
P3 C49 H49B 108.5 . . ?
H49A C49 H49B 107.5 . . ?
C50 C49 P3 114.9(9) . . ?
C50 C49 H49A 108.5 . . ?
C50 C49 H49B 108.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O3 C51 C52 116.2(7) . . ?
O4 C51 O3 125.1(8) . . ?
O4 C51 C52 118.7(9) . . ?
C53 C52 C51 119.4(7) . . ?
C57 C52 C51 121.0(9) . . ?
C57 C52 C53 119.6(8) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 C52 121.7(8) . . ?
C54 C53 H53 119.2 . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.5(9) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 C58 120.7(9) . . ?
C56 C55 C54 118.1(8) . . ?
C56 C55 C58 121.2(8) . . ?
C55 C56 H56 119.4 . . ?
C55 C56 C57 121.2(7) . . ?
C57 C56 H56 119.4 . . ?
C52 C57 C56 118.9(8) . . ?
C52 C57 H57 120.5 . . ?
C56 C57 H57 120.5 . . ?
O1 C58 C55 115.0(9) . . ?
O2 C58 O1 124.1(8) . . ?
O2 C58 C55 120.9(9) . . ?
O6 S1 O6 113.6(4) 2_545 3_655 ?
O6 S1 O6 113.6(4) . 3_655 ?
O6 S1 O6 113.6(4) . 2_545 ?
O6 S1 C60 104.9(5) 3_655 . ?
O6 S1 C60 104.9(5) . . ?
O6 S1 C60 104.9(5) 2_545 . ?
F1 C60 S1 114.6(19) 3_655 . ?
F1 C60 S1 114.6(19) 2_545 . ?
F1 C60 S1 114.6(19) . . ?
F1 C60 F1 104(2) 3_655 2_545 ?
F1 C60 F1 104(2) . 2_545 ?
F1 C60 F1 104(2) . 3_655 ?
O5 S2 O5 116.8(5) 3 2 ?
O5 S2 O5 116.8(5) 3 . ?
O5 S2 O5 116.8(5) 2 . ?
O5 S2 C59 100.5(9) 3 . ?
O5 S2 C59 100.5(9) 2 . ?
O5 S2 C59 100.4(9) . . ?
F2 C59 S2 115.6(11) . . ?
F2 C59 S2 115.6(11) 2 . ?
F2 C59 S2 115.6(11) 3 . ?
F2 C59 F2 102.7(13) . 3 ?
F2 C59 F2 102.7(13) . 2 ?
F2 C59 F2 102.7(13) 3 2 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 P1 C27 C28 176.4(13) . . . . ?
Pt1 P1 C29 C30 -43.5(13) . . . . ?
Pt1 P1 C31 C32 37.2(15) . . . . ?
Pt1 P2 C35 C36 65.4(11) . . . . ?
Pt1 P2 C37 C38 177.3(8) . . . . ?
Pt1 O1 C58 O2 6.7(11) . . . . ?
Pt1 O1 C58 C55 -171.4(5) . . . . ?
Pt1 N1 C24 C23 -178.8(6) . . . . ?
Pt1 N1 C25 C26 178.5(10) . . . . ?
Pt2 P3 C45 C46 67.9(8) . . . . ?
Pt2 P3 C47 C48 -174.9(8) . . . . ?
Pt2 P3 C49 C50 -64.3(9) . . . . ?
Pt2 P4 C39 C40 176.3(9) . . . . ?
Pt2 P4 C41 C42 63.9(10) . . . . ?
Pt2 P4 C43 C44 -60.4(8) . . . . ?
Pt2 O3 C51 O4 -1.6(10) . . . . ?
Pt2 O3 C51 C52 178.0(4) . . . . ?
Pt2 N3 C11 C10 178.3(8) . . . . ?
Pt2 N3 C12 C13 -177.5(6) . . . . ?
O3 C51 C52 C53 -172.3(7) . . . . ?
O3 C51 C52 C57 5.2(11) . . . . ?
O4 C51 C52 C53 7.4(11) . . . . ?
O4 C51 C52 C57 -175.1(8) . . . . ?
N1 C25 C26 C22 -1(2) . . . . ?
N2 C14 C15 C16 179.9(9) . . . . ?
N2 C14 C19 C18 179.7(9) . . . . ?
N3 C12 C13 C9 -0.3(14) . . . . ?
N4 C1 C2 C3 178.2(9) . . . . ?
N4 C1 C6 C5 -174.9(9) . . . . ?
C1 N4 C1 C2 -132.7(9) 3_665 . . . ?
C1 N4 C1 C2 34.5(17) 2_655 . . . ?
C1 N4 C1 C6 -146.9(9) 2_655 . . . ?
C1 N4 C1 C6 45.9(18) 3_665 . . . ?
C1 C2 C3 C4 -2.1(14) . . . . ?
C2 C1 C6 C5 3.7(14) . . . . ?
C2 C3 C4 C5 1.4(14) . . . . ?
C2 C3 C4 C7 -177.0(8) . . . . ?
C3 C4 C5 C6 1.9(14) . . . . ?
C3 C4 C7 C8 171.5(10) . . . . ?
C4 C5 C6 C1 -4.5(14) . . . . ?
C4 C7 C8 C9 -177.8(8) . . . . ?
C5 C4 C7 C8 -6.7(15) . . . . ?
C6 C1 C2 C3 -0.4(13) . . . . ?
C7 C4 C5 C6 -179.9(8) . . . . ?
C7 C8 C9 C10 5.6(14) . . . . ?
C7 C8 C9 C13 -175.7(10) . . . . ?
C8 C9 C10 C11 -178.6(8) . . . . ?
C8 C9 C13 C12 179.3(8) . . . . ?
C9 C10 C11 N3 -1.1(15) . . . . ?
C10 C9 C13 C12 -2.0(14) . . . . ?
C11 N3 C12 C13 2.0(14) . . . . ?
C12 N3 C11 C10 -1.2(14) . . . . ?
C13 C9 C10 C11 2.7(14) . . . . ?
C14 N2 C14 C15 45.8(17) 3_665 . . . ?
C14 N2 C14 C15 -146.8(9) 2_655 . . . ?
C14 N2 C14 C19 -134.6(8) 3_665 . . . ?
C14 N2 C14 C19 32.8(17) 2_655 . . . ?
C14 C15 C16 C17 2.6(14) . . . . ?
C15 C14 C19 C18 -0.7(14) . . . . ?
C15 C16 C17 C18 -5.1(15) . . . . ?
C15 C16 C17 C20 -179.1(8) . . . . ?
C16 C17 C18 C19 4.7(15) . . . . ?
C16 C17 C20 C21 -178.0(11) . . . . ?
C17 C18 C19 C14 -1.8(15) . . . . ?
C17 C20 C21 C22 -178.4(9) . . . . ?
C18 C17 C20 C21 8.5(17) . . . . ?
C19 C14 C15 C16 0.3(13) . . . . ?
C20 C17 C18 C19 178.1(9) . . . . ?
C20 C21 C22 C23 0.9(19) . . . . ?
C20 C21 C22 C26 -179.0(13) . . . . ?
C21 C22 C23 C24 175.3(9) . . . . ?
C21 C22 C26 C25 -175.2(11) . . . . ?
C22 C23 C24 N1 0.9(14) . . . . ?
C23 C22 C26 C25 4.8(19) . . . . ?
C24 N1 C25 C26 -2.8(19) . . . . ?
C25 N1 C24 C23 2.6(14) . . . . ?
C26 C22 C23 C24 -4.7(16) . . . . ?
C27 P1 C29 C30 81.6(12) . . . . ?
C27 P1 C31 C32 -81.0(14) . . . . ?
C29 P1 C27 C28 46.0(16) . . . . ?
C29 P1 C31 C32 170.7(13) . . . . ?
C31 P1 C27 C28 -60.7(15) . . . . ?
C31 P1 C29 C30 -175.6(11) . . . . ?
C33 P2 C35 C36 -171.7(9) . . . . ?
C33 P2 C37 C38 60.7(11) . . . . ?
C35 P2 C37 C38 -53.7(12) . . . . ?
C37 P2 C35 C36 -69.2(11) . . . . ?
C39 P4 C41 C42 -65.0(11) . . . . ?
C39 P4 C43 C44 60.1(9) . . . . ?
C41 P4 C39 C40 -51.5(12) . . . . ?
C41 P4 C43 C44 171.0(8) . . . . ?
C43 P4 C39 C40 56.2(11) . . . . ?
C43 P4 C41 C42 -171.8(9) . . . . ?
C45 P3 C47 C48 -46.9(11) . . . . ?
C45 P3 C49 C50 -179.2(9) . . . . ?
C47 P3 C45 C46 -66.4(8) . . . . ?
C47 P3 C49 C50 71.8(9) . . . . ?
C49 P3 C45 C46 -177.7(7) . . . . ?
C49 P3 C47 C48 55.4(11) . . . . ?
C51 C52 C53 C54 176.8(8) . . . . ?
C51 C52 C57 C56 -176.4(7) . . . . ?
C52 C53 C54 C55 -1.0(15) . . . . ?
C53 C52 C57 C56 1.1(13) . . . . ?
C53 C54 C55 C56 2.2(14) . . . . ?
C53 C54 C55 C58 -178.9(9) . . . . ?
C54 C55 C56 C57 -1.9(13) . . . . ?
C54 C55 C58 O1 159.5(8) . . . . ?
C54 C55 C58 O2 -18.7(13) . . . . ?
C55 C56 C57 C52 0.2(13) . . . . ?
C56 C55 C58 O1 -21.6(11) . . . . ?
C56 C55 C58 O2 160.2(9) . . . . ?
C57 C52 C53 C54 -0.8(14) . . . . ?
C58 C55 C56 C57 179.3(7) . . . . ?
O6 S1 C60 F1 -171.2(9) . . . 2_545 ?
O6 S1 C60 F1 -51.2(9) . . . 3_655 ?
O6 S1 C60 F1 -171.2(9) 2_545 . . 3_655 ?
O6 S1 C60 F1 -51.2(9) 3_655 . . 2_545 ?
O6 S1 C60 F1 68.8(9) 2_545 . . 2_545 ?
O6 S1 C60 F1 -51.2(9) 2_545 . . . ?
O6 S1 C60 F1 68.8(9) . . . . ?
O6 S1 C60 F1 -171.2(9) 3_655 . . . ?
O6 S1 C60 F1 68.8(9) 3_655 . . 3_655 ?
O5 S2 C59 F2 -50.1(8) 3 . . . ?
O5 S2 C59 F2 -50.1(8) 2 . . 3 ?
O5 S2 C59 F2 -170.1(8) 2 . . 2 ?
O5 S2 C59 F2 -50.1(8) . . . 2 ?
O5 S2 C59 F2 -170.1(8) . . . . ?
O5 S2 C59 F2 69.9(8) 3 . . 2 ?
O5 S2 C59 F2 -170.1(8) 3 . . 3 ?
O5 S2 C59 F2 69.9(8) 2 . . . ?
O5 S2 C59 F2 69.9(8) . . . 3 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.517 -0.560 -0.942 8057.7 1859.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
