# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1897958'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C36 H16 As2 Cl2 F10 Pt'
_chemical_formula_moiety         'C36 H16 As2 Cl2 F10 Pt'
_chemical_formula_weight         1054.35
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        'R -3:H'
_space_group_name_Hall           '-R 3'
_space_group_IT_number           148
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -Y,+X-Y,+Z
3 -X+Y,-X,+Z
4 -X,-Y,-Z
5 +Y,-X+Y,-Z
6 +X-Y,+X,-Z
7 2/3+X,1/3+Y,1/3+Z
8 2/3-Y,1/3+X-Y,1/3+Z
9 2/3-X+Y,1/3-X,1/3+Z
10 2/3-X,1/3-Y,1/3-Z
11 2/3+Y,1/3-X+Y,1/3-Z
12 2/3+X-Y,1/3+X,1/3-Z
13 1/3+X,2/3+Y,2/3+Z
14 1/3-Y,2/3+X-Y,2/3+Z
15 1/3-X+Y,2/3-X,2/3+Z
16 1/3-X,2/3-Y,2/3-Z
17 1/3+Y,2/3-X+Y,2/3-Z
18 1/3+X-Y,2/3+X,2/3-Z
#------------------------------------------------------------------------------
_cell_length_a                   33.6076(16)
_cell_length_b                   33.6076(16)
_cell_length_c                   8.2710(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_volume                     8090.3(8)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    6702
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    273
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4500.00
_exptl_absorpt_coefficient_mu    5.940
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      273
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            28815
_diffrn_reflns_av_R_equivalents  0.1521
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.081
_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 0.998
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4115
_reflns_number_gt                3595
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1029
_refine_ls_wR_factor_gt          0.0986
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4115
_refine_ls_number_parameters     232
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0400P)²+5.9684P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.39
_refine_diff_density_min         -2.25
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
As As 0.0499 2.0058
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.5 0.5 1.0 0.03009(10) Uani 1 9 d . . .
As1 As 0.49401(2) 0.42921(2) 0.91729(5) 0.03103(13) Uani 1 18 d . . .
Cl3 Cl 0.51260(5) 0.52125(5) 0.73286(13) 0.0491(3) Uani 1 18 d . . .
F1 F 0.58215(11) 0.46157(14) 1.0994(4) 0.0712(10) Uani 1 18 d . . .
F2 F 0.66294(13) 0.46914(19) 1.0178(6) 0.1063(17) Uani 1 18 d . . .
F3 F 0.67672(13) 0.44977(16) 0.7096(7) 0.0975(15) Uani 1 18 d . . .
F4 F 0.60929(14) 0.42368(14) 0.4875(5) 0.0834(12) Uani 1 18 d . . .
F5 F 0.52965(12) 0.41738(14) 0.5655(4) 0.0637(9) Uani 1 18 d . . .
C1 C 0.47319(16) 0.37666(16) 1.0585(5) 0.0355(9) Uani 1 18 d . . .
C2 C 0.43676(16) 0.33801(16) 0.9868(6) 0.0362(9) Uani 1 18 d . . .
C3 C 0.42361(15) 0.34524(16) 0.8240(6) 0.0372(10) Uani 1 18 d . . .
C4 C 0.44807(14) 0.39016(15) 0.7634(5) 0.0342(9) Uani 1 18 d . . .
C5 C 0.55277(16) 0.43834(16) 0.8374(6) 0.0374(10) Uani 1 18 d . . .
C6 C 0.58846(19) 0.4526(2) 0.9458(7) 0.0514(13) Uani 1 18 d . . .
C7 C 0.62984(19) 0.4566(2) 0.9058(9) 0.0634(16) Uani 1 18 d . . .
C8 C 0.63672(19) 0.4463(2) 0.7521(9) 0.0608(16) Uani 1 18 d . . .
C9 C 0.6026(2) 0.43318(19) 0.6379(8) 0.0564(14) Uani 1 18 d . . .
C10 C 0.56172(17) 0.43015(16) 0.6814(6) 0.0418(11) Uani 1 18 d . . .
C11 C 0.43735(17) 0.40215(18) 0.6152(6) 0.0432(11) Uani 1 18 d . . .
C12 C 0.40190(19) 0.3683(2) 0.5246(7) 0.0530(14) Uani 1 18 d . . .
C13 C 0.3780(2) 0.3234(2) 0.5825(7) 0.0573(15) Uani 1 18 d . . .
C14 C 0.38783(18) 0.31176(19) 0.7288(7) 0.0525(13) Uani 1 18 d . . .
C15 C 0.41626(19) 0.29673(17) 1.0717(7) 0.0487(12) Uani 1 18 d . . .
C16 C 0.4314(2) 0.2951(2) 1.2247(7) 0.0574(15) Uani 1 18 d . . .
C17 C 0.4677(2) 0.3336(2) 1.2948(6) 0.0561(14) Uani 1 18 d . . .
C18 C 0.48857(19) 0.37505(18) 1.2130(6) 0.0454(11) Uani 1 18 d . . .
H11 H 0.45363 0.43226 0.5779 0.0518 Uiso 1 18 calc R . .
H12 H 0.3941 0.37547 0.42532 0.0636 Uiso 1 18 calc R . .
H13 H 0.35478 0.30079 0.51968 0.0688 Uiso 1 18 calc R . .
H14 H 0.37085 0.28166 0.7658 0.0630 Uiso 1 18 calc R . .
H15 H 0.39243 0.27036 1.02518 0.0585 Uiso 1 18 calc R . .
H16 H 0.41698 0.26767 1.28223 0.0689 Uiso 1 18 calc R . .
H17 H 0.478 0.33155 1.39707 0.0674 Uiso 1 18 calc R . .
H18 H 0.51239 0.40125 1.26033 0.0545 Uiso 1 18 calc R . .



#==============================================================================
_computing_data_collection       DTREK
_computing_cell_refinement       DTREK
_computing_data_reduction        DTREK
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 As1 2.3853(7) yes . .
Pt1 As1 2.3853(7) yes . 4_667
Pt1 Cl3 2.2954(11) yes . .
Pt1 Cl3 2.2954(11) yes . 4_667
As1 C1 1.933(5) yes . .
As1 C4 1.923(4) yes . .
As1 C5 1.956(6) yes . .
F1 C6 1.347(7) yes . .
F2 C7 1.343(8) yes . .
F3 C8 1.338(9) yes . .
F4 C9 1.331(8) yes . .
F5 C10 1.343(6) yes . .
C1 C2 1.396(6) yes . .
C1 C18 1.389(7) yes . .
C2 C3 1.474(7) yes . .
C2 C15 1.392(7) yes . .
C3 C4 1.402(6) yes . .
C3 C14 1.407(6) yes . .
C4 C11 1.393(7) yes . .
C5 C6 1.377(8) yes . .
C5 C10 1.384(7) yes . .
C6 C7 1.370(10) yes . .
C7 C8 1.366(11) yes . .
C8 C9 1.377(9) yes . .
C9 C10 1.374(9) yes . .
C11 C12 1.386(7) yes . .
C12 C13 1.391(8) yes . .
C13 C14 1.362(9) yes . .
C15 C16 1.375(9) yes . .
C16 C17 1.385(7) yes . .
C17 C18 1.383(8) yes . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C13 H13 0.930 no . .
C14 H14 0.930 no . .
C15 H15 0.930 no . .
C16 H16 0.930 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
As1 Pt1 As1 180.00(3) yes . . 4_667
As1 Pt1 Cl3 86.83(5) yes . . .
As1 Pt1 Cl3 93.17(5) yes . . 4_667
As1 Pt1 Cl3 93.17(5) yes 4_667 . .
As1 Pt1 Cl3 86.83(5) yes 4_667 . 4_667
Cl3 Pt1 Cl3 180.00(8) yes . . 4_667
Pt1 As1 C1 123.32(16) yes . . .
Pt1 As1 C4 120.59(18) yes . . .
Pt1 As1 C5 111.43(14) yes . . .
C1 As1 C4 88.63(19) yes . . .
C1 As1 C5 102.9(2) yes . . .
C4 As1 C5 106.7(2) yes . . .
As1 C1 C2 110.0(3) yes . . .
As1 C1 C18 128.3(3) yes . . .
C2 C1 C18 121.7(4) yes . . .
C1 C2 C3 115.5(4) yes . . .
C1 C2 C15 118.7(5) yes . . .
C3 C2 C15 125.8(4) yes . . .
C2 C3 C4 116.2(4) yes . . .
C2 C3 C14 125.9(4) yes . . .
C4 C3 C14 117.9(5) yes . . .
As1 C4 C3 109.7(3) yes . . .
As1 C4 C11 128.3(3) yes . . .
C3 C4 C11 121.9(4) yes . . .
As1 C5 C6 118.0(4) yes . . .
As1 C5 C10 125.9(4) yes . . .
C6 C5 C10 116.0(5) yes . . .
F1 C6 C5 119.0(6) yes . . .
F1 C6 C7 118.2(5) yes . . .
C5 C6 C7 122.8(6) yes . . .
F2 C7 C6 120.3(6) yes . . .
F2 C7 C8 120.2(6) yes . . .
C6 C7 C8 119.4(6) yes . . .
F3 C8 C7 120.8(6) yes . . .
F3 C8 C9 119.2(7) yes . . .
C7 C8 C9 120.0(7) yes . . .
F4 C9 C8 120.3(6) yes . . .
F4 C9 C10 120.6(5) yes . . .
C8 C9 C10 119.0(6) yes . . .
F5 C10 C5 120.7(5) yes . . .
F5 C10 C9 116.7(5) yes . . .
C5 C10 C9 122.6(5) yes . . .
C4 C11 C12 118.6(5) yes . . .
C11 C12 C13 119.8(6) yes . . .
C12 C13 C14 121.8(5) yes . . .
C3 C14 C13 120.0(5) yes . . .
C2 C15 C16 119.7(4) yes . . .
C15 C16 C17 121.2(5) yes . . .
C16 C17 C18 120.2(5) yes . . .
C1 C18 C17 118.5(4) yes . . .
C4 C11 H11 120.694 no . . .
C12 C11 H11 120.701 no . . .
C11 C12 H12 120.123 no . . .
C13 C12 H12 120.102 no . . .
C12 C13 H13 119.114 no . . .
C14 C13 H13 119.127 no . . .
C3 C14 H14 120.001 no . . .
C13 C14 H14 119.986 no . . .
C2 C15 H15 120.144 no . . .
C16 C15 H15 120.159 no . . .
C15 C16 H16 119.380 no . . .
C17 C16 H16 119.375 no . . .
C16 C17 H17 119.925 no . . .
C18 C17 H17 119.917 no . . .
C1 C18 H18 120.752 no . . .
C17 C18 H18 120.732 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl3 Pt1 As1 C1 -170.33(5) no . . . .
Cl3 Pt1 As1 C4 -59.51(4) no . . . .
Cl3 Pt1 As1 C5 66.64(4) no . . . .
Cl3 Pt1 As1 C1 9.67(5) no 4_667 . . .
Cl3 Pt1 As1 C4 120.49(4) no 4_667 . . .
Cl3 Pt1 As1 C5 -113.36(4) no 4_667 . . .
Cl3 Pt1 As1 C1 -9.67(5) no . . 4_667 4_667
Cl3 Pt1 As1 C4 -120.49(4) no . . 4_667 4_667
Cl3 Pt1 As1 C5 113.36(4) no . . 4_667 4_667
Cl3 Pt1 As1 C1 170.33(5) no 4_667 . 4_667 4_667
Cl3 Pt1 As1 C4 59.51(4) no 4_667 . 4_667 4_667
Cl3 Pt1 As1 C5 -66.64(4) no 4_667 . 4_667 4_667
Pt1 As1 C1 C2 125.8(3) no . . . .
Pt1 As1 C1 C18 -51.0(5) no . . . .
Pt1 As1 C4 C3 -129.2(3) no . . . .
Pt1 As1 C4 C11 48.6(5) no . . . .
Pt1 As1 C5 C6 66.3(4) no . . . .
Pt1 As1 C5 C10 -116.2(4) no . . . .
C1 As1 C4 C3 -0.5(3) no . . . .
C1 As1 C4 C11 177.2(5) no . . . .
C4 As1 C1 C2 -0.6(4) no . . . .
C4 As1 C1 C18 -177.4(5) no . . . .
C1 As1 C5 C6 -67.8(4) no . . . .
C1 As1 C5 C10 109.7(4) no . . . .
C5 As1 C1 C2 -107.3(3) no . . . .
C5 As1 C1 C18 75.8(5) no . . . .
C4 As1 C5 C6 -160.2(3) no . . . .
C4 As1 C5 C10 17.3(5) no . . . .
C5 As1 C4 C3 102.5(3) no . . . .
C5 As1 C4 C11 -79.8(5) no . . . .
As1 C1 C2 C3 1.5(6) no . . . .
As1 C1 C2 C15 -178.6(4) no . . . .
As1 C1 C18 C17 178.1(4) no . . . .
C2 C1 C18 C17 1.6(10) no . . . .
C18 C1 C2 C3 178.6(5) no . . . .
C18 C1 C2 C15 -1.5(9) no . . . .
C1 C2 C3 C4 -2.1(8) no . . . .
C1 C2 C3 C14 -179.3(5) no . . . .
C1 C2 C15 C16 1.6(9) no . . . .
C3 C2 C15 C16 -178.5(5) no . . . .
C15 C2 C3 C4 178.0(6) no . . . .
C15 C2 C3 C14 0.9(10) no . . . .
C2 C3 C4 As1 1.5(6) no . . . .
C2 C3 C4 C11 -176.4(5) no . . . .
C2 C3 C14 C13 177.4(5) no . . . .
C4 C3 C14 C13 0.3(9) no . . . .
C14 C3 C4 As1 178.9(5) no . . . .
C14 C3 C4 C11 1.1(8) no . . . .
As1 C4 C11 C12 -178.6(4) no . . . .
C3 C4 C11 C12 -1.1(9) no . . . .
As1 C5 C6 F1 -2.9(7) no . . . .
As1 C5 C6 C7 174.7(4) no . . . .
As1 C5 C10 F5 4.4(7) no . . . .
As1 C5 C10 C9 -173.6(3) no . . . .
C6 C5 C10 F5 -178.1(5) no . . . .
C6 C5 C10 C9 3.9(7) no . . . .
C10 C5 C6 F1 179.4(5) no . . . .
C10 C5 C6 C7 -3.0(8) no . . . .
F1 C6 C7 F2 -0.1(9) no . . . .
F1 C6 C7 C8 178.0(5) no . . . .
C5 C6 C7 F2 -177.7(5) no . . . .
C5 C6 C7 C8 0.4(10) no . . . .
F2 C7 C8 F3 -1.7(10) no . . . .
F2 C7 C8 C9 179.6(6) no . . . .
C6 C7 C8 F3 -179.8(6) no . . . .
C6 C7 C8 C9 1.5(10) no . . . .
F3 C8 C9 F4 0.5(9) no . . . .
F3 C8 C9 C10 -179.3(5) no . . . .
C7 C8 C9 F4 179.2(6) no . . . .
C7 C8 C9 C10 -0.6(9) no . . . .
F4 C9 C10 F5 -0.1(8) no . . . .
F4 C9 C10 C5 178.0(4) no . . . .
C8 C9 C10 F5 179.7(5) no . . . .
C8 C9 C10 C5 -2.2(8) no . . . .
C4 C11 C12 C13 -0.1(10) no . . . .
C11 C12 C13 C14 1.5(11) no . . . .
C12 C13 C14 C3 -1.5(11) no . . . .
C2 C15 C16 C17 -1.9(11) no . . . .
C15 C16 C17 C18 2.0(12) no . . . .
C16 C17 C18 C1 -1.8(11) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pt1 C5 3.595(6) no . 4_667
As1 F1 3.001(4) no . .
As1 F5 3.246(4) no . .
Cl3 C18 3.533(7) no . 4_667
F1 F2 2.683(7) no . .
F1 C1 3.349(5) no . .
F1 C8 3.580(8) no . .
F1 C10 3.580(6) no . .
F1 C18 3.176(5) no . .
F2 F3 2.727(8) no . .
F3 F4 2.701(6) no . .
F3 C6 3.592(9) no . .
F3 C10 3.589(8) no . .
F4 F5 2.657(7) no . .
F4 C7 3.593(8) no . .
F5 C4 2.920(6) no . .
F5 C6 3.586(6) no . .
F5 C8 3.574(8) no . .
F5 C11 2.910(7) no . .
C1 C6 3.536(7) no . .
C1 C16 2.743(7) no . .
C2 C17 2.783(8) no . .
C3 C12 2.798(8) no . .
C4 C10 3.424(7) no . .
C4 C13 2.744(6) no . .
C5 C8 2.788(9) no . .
C6 C9 2.729(9) no . .
C7 C10 2.728(8) no . .
C11 C14 2.797(7) no . .
C14 C15 3.113(9) no . .
C15 C18 2.793(6) no . .
F1 C16 3.493(8) no . 17_557
F1 C17 3.478(7) no . 17_557
F2 F4 3.267(6) no . 17_556
F2 F5 2.989(6) no . 17_556
F2 C9 3.119(7) no . 17_556
F2 C10 2.986(6) no . 17_556
F2 C17 3.586(9) no . 17_557
F3 C5 3.469(7) no . 17_556
F3 C6 3.302(8) no . 17_556
F3 C7 3.350(7) no . 17_556
F3 C8 3.543(8) no . 17_556
F4 F2 3.267(6) no . 18_546
F4 C16 3.333(10) no . 17_556
F4 C17 3.313(9) no . 17_556
F5 F2 2.989(6) no . 18_546
F5 C17 3.379(6) no . 1_554
F5 C18 3.235(6) no . 1_554
C5 F3 3.469(7) no . 18_546
C6 F3 3.302(8) no . 18_546
C7 F3 3.350(7) no . 18_546
C8 F3 3.543(8) no . 18_546
C9 F2 3.119(7) no . 18_546
C9 C15 3.480(10) no . 17_556
C9 C16 3.349(10) no . 17_556
C10 F2 2.986(6) no . 18_546
C10 C15 3.495(9) no . 17_556
C10 C16 3.570(9) no . 17_556
C12 C17 3.525(11) no . 1_554
C15 C9 3.480(10) no . 18_546
C15 C10 3.495(9) no . 18_546
C16 F1 3.493(8) no . 18_547
C16 F4 3.333(10) no . 18_546
C16 C9 3.349(10) no . 18_546
C16 C10 3.570(9) no . 18_546
C17 F1 3.478(7) no . 18_547
C17 F2 3.586(9) no . 18_547
C17 F4 3.313(9) no . 18_546
C17 F5 3.379(6) no . 1_556
C17 C12 3.525(11) no . 1_556
C18 F5 3.235(6) no . 1_556
As1 H11 3.1418 no . .
As1 H18 3.1457 no . .
Cl3 H11 2.9305 no . .
Cl3 H18 3.1113 no . 4_667
F1 H18 2.5741 no . .
F5 H11 2.8400 no . .
C1 H15 3.2418 no . .
C1 H17 3.2264 no . .
C2 H14 2.7637 no . .
C2 H16 3.2298 no . .
C2 H18 3.2704 no . .
C3 H11 3.2809 no . .
C3 H13 3.2348 no . .
C3 H15 2.7499 no . .
C4 H12 3.2340 no . .
C4 H14 3.2509 no . .
C6 H18 3.4454 no . .
C11 H13 3.2367 no . .
C12 H14 3.2409 no . .
C13 H11 3.2472 no . .
C14 H12 3.2371 no . .
C14 H15 2.8606 no . .
C15 H14 2.8660 no . .
C15 H17 3.2386 no . .
C16 H18 3.2419 no . .
C17 H15 3.2415 no . .
C18 H16 3.2338 no . .
H11 H12 2.3280 no . .
H12 H13 2.3104 no . .
H13 H14 2.2795 no . .
H14 H15 2.3554 no . .
H15 H16 2.2986 no . .
H16 H17 2.3052 no . .
H17 H18 2.3226 no . .
Pt1 H14 3.5107 no . 8_555
Pt1 H14 3.5107 no . 17_556
Cl3 H11 2.9262 no . 4_666
Cl3 H12 3.5648 no . 4_666
Cl3 H14 3.2925 no . 17_556
Cl3 H15 2.8561 no . 17_556
Cl3 H16 3.4997 no . 8_554
F1 H16 2.8789 no . 17_557
F1 H17 2.8492 no . 17_557
F2 H17 2.6787 no . 17_557
F4 H16 3.4047 no . 17_556
F4 H17 3.3469 no . 17_556
F4 H18 3.4997 no . 1_554
F5 H16 3.3503 no . 17_556
F5 H17 2.8752 no . 1_554
F5 H18 2.5856 no . 1_554
C3 H13 2.9269 no . 8_555
C4 H13 2.8151 no . 8_555
C5 H15 3.4922 no . 17_556
C7 H17 3.5350 no . 17_557
C9 H16 3.5427 no . 17_556
C10 H15 3.3863 no . 17_556
C10 H16 3.5349 no . 17_556
C11 H13 2.9477 no . 8_555
C11 H15 3.4761 no . 8_554
C11 H16 3.5308 no . 8_554
C12 H13 3.1673 no . 8_555
C12 H15 3.3240 no . 8_554
C12 H17 3.5115 no . 1_554
C13 H13 3.2656 no . 8_555
C13 H17 3.5769 no . 1_554
C14 H13 3.1500 no . 8_555
C15 H11 3.5189 no . 15_555
C15 H12 3.0927 no . 15_555
C16 H11 3.5598 no . 15_555
C17 H12 3.5690 no . 1_556
H11 Cl3 2.9262 no . 4_666
H11 C15 3.5189 no . 8_554
H11 C16 3.5598 no . 8_554
H11 H13 3.4209 no . 8_555
H11 H15 3.0178 no . 8_554
H11 H16 3.0732 no . 8_554
H12 Cl3 3.5648 no . 4_666
H12 C15 3.0927 no . 8_554
H12 C17 3.5690 no . 1_554
H12 H14 3.2181 no . 8_554
H12 H15 2.7071 no . 8_554
H13 C3 2.9269 no . 15_554
H13 C4 2.8151 no . 15_554
H13 C11 2.9477 no . 15_554
H13 C12 3.1673 no . 15_554
H13 C13 3.2656 no . 15_554
H13 C14 3.1500 no . 15_554
H13 H11 3.4209 no . 15_554
H13 H16 3.4340 no . 1_554
H14 Pt1 3.5107 no . 15_554
H14 Cl3 3.2925 no . 18_546
H14 H12 3.2181 no . 15_555
H15 Cl3 2.8561 no . 18_546
H15 C5 3.4922 no . 18_546
H15 C10 3.3863 no . 18_546
H15 C11 3.4761 no . 15_555
H15 C12 3.3240 no . 15_555
H15 H11 3.0178 no . 15_555
H15 H12 2.7071 no . 15_555
H16 Cl3 3.4997 no . 15_555
H16 F1 2.8789 no . 18_547
H16 F4 3.4047 no . 18_546
H16 F5 3.3503 no . 18_546
H16 C9 3.5427 no . 18_546
H16 C10 3.5349 no . 18_546
H16 C11 3.5308 no . 15_555
H16 H11 3.0732 no . 15_555
H16 H13 3.4340 no . 1_556
H17 F1 2.8492 no . 18_547
H17 F2 2.6787 no . 18_547
H17 F4 3.3469 no . 18_546
H17 F5 2.8752 no . 1_556
H17 C7 3.5350 no . 18_547
H17 C12 3.5115 no . 1_556
H17 C13 3.5769 no . 1_556
H18 F4 3.4997 no . 1_556
H18 F5 2.5856 no . 1_556

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.




loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.006 267 31 ' '
2 0.333 0.667 0.715 266 31 ' '
3 0.667 0.333 0.382 266 31 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_5a
_database_code_depnum_ccdc_archive 'CCDC 1897959'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C36 H16 As2 F10 I2 Pt'
_chemical_formula_moiety         'C36 H16 As2 F10 I2 Pt'
_chemical_formula_weight         1237.25
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        'R -3:H'
_space_group_name_Hall           '-R 3'
_space_group_IT_number           148
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -Y,+X-Y,+Z
3 -X+Y,-X,+Z
4 -X,-Y,-Z
5 +Y,-X+Y,-Z
6 +X-Y,+X,-Z
7 2/3+X,1/3+Y,1/3+Z
8 2/3-Y,1/3+X-Y,1/3+Z
9 2/3-X+Y,1/3-X,1/3+Z
10 2/3-X,1/3-Y,1/3-Z
11 2/3+Y,1/3-X+Y,1/3-Z
12 2/3+X-Y,1/3+X,1/3-Z
13 1/3+X,2/3+Y,2/3+Z
14 1/3-Y,2/3+X-Y,2/3+Z
15 1/3-X+Y,2/3-X,2/3+Z
16 1/3-X,2/3-Y,2/3-Z
17 1/3+Y,2/3-X+Y,2/3-Z
18 1/3+X-Y,2/3+X,2/3-Z
#------------------------------------------------------------------------------
_cell_length_a                   34.320(3)
_cell_length_b                   34.320(3)
_cell_length_c                   8.6005(10)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_volume                     8772.9(14)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    7893
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    273
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    2.108
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5148.00
_exptl_absorpt_coefficient_mu    6.926
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      273
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            31212
_diffrn_reflns_av_R_equivalents  0.1170
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         3.141
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4472
_reflns_number_gt                3979
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0881
_refine_ls_wR_factor_gt          0.0846
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4472
_refine_ls_number_parameters     232
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0389P)²+12.6926P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.35
_refine_diff_density_min         -1.96
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
As As 0.0499 2.0058
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.4742 1.8119
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.5 0.5 0.5 0.03378(9) Uani 1 9 d . . .
I1 I 0.48615(2) 0.47813(2) 0.79022(3) 0.04860(10) Uani 1 18 d . . .
As1 As 0.49468(2) 0.43033(2) 0.42853(4) 0.03712(11) Uani 1 18 d . . .
F1 F 0.52439(11) 0.41480(13) 0.0870(3) 0.0697(9) Uani 1 18 d . . .
F2 F 0.60136(15) 0.42223(16) -0.0019(5) 0.1018(14) Uani 1 18 d . . .
F3 F 0.67201(14) 0.45325(18) 0.1979(6) 0.1191(17) Uani 1 18 d . . .
F4 F 0.66322(13) 0.4763(2) 0.4901(6) 0.1238(18) Uani 1 18 d . . .
F5 F 0.58468(12) 0.46700(15) 0.5840(4) 0.0860(11) Uani 1 18 d . . .
C1 C 0.44669(14) 0.38919(15) 0.2930(5) 0.0414(9) Uani 1 18 d . . .
C2 C 0.42428(15) 0.34646(15) 0.3605(5) 0.0447(10) Uani 1 18 d . . .
C3 C 0.44083(16) 0.34247(15) 0.5134(5) 0.0459(10) Uani 1 18 d . . .
C4 C 0.47824(16) 0.38067(15) 0.5709(5) 0.0434(9) Uani 1 18 d . . .
C5 C 0.55106(15) 0.43926(15) 0.3407(5) 0.0442(9) Uani 1 18 d . . .
C6 C 0.55747(16) 0.42924(16) 0.1917(6) 0.0485(10) Uani 1 18 d . . .
C7 C 0.5974(2) 0.43319(19) 0.1449(7) 0.0661(15) Uani 1 18 d . . .
C8 C 0.6330(2) 0.4494(2) 0.2435(9) 0.0774(18) Uani 1 18 d . . .
C9 C 0.62818(19) 0.4606(2) 0.3901(9) 0.0765(18) Uani 1 18 d . . .
C10 C 0.58812(18) 0.45574(19) 0.4369(7) 0.0603(13) Uani 1 18 d . . .
C11 C 0.4969(2) 0.38111(19) 0.7134(6) 0.0595(13) Uani 1 18 d . . .
C12 C 0.4777(3) 0.3416(2) 0.7990(7) 0.0747(17) Uani 1 18 d . . .
C13 C 0.4401(3) 0.3031(2) 0.7446(7) 0.0737(17) Uani 1 18 d . . .
C14 C 0.4219(2) 0.30277(18) 0.6035(7) 0.0631(14) Uani 1 18 d . . .
C15 C 0.3886(2) 0.31221(18) 0.2800(7) 0.0674(15) Uani 1 18 d . . .
C16 C 0.3760(2) 0.3209(2) 0.1380(8) 0.0797(19) Uani 1 18 d . . .
C17 C 0.3973(2) 0.3633(2) 0.0761(7) 0.0679(16) Uani 1 18 d . . .
C18 C 0.43322(17) 0.39799(18) 0.1519(5) 0.0542(12) Uani 1 18 d . . .
H11 H 0.52155 0.40717 0.75104 0.0714 Uiso 1 18 calc R . .
H12 H 0.49022 0.3409 0.89405 0.0896 Uiso 1 18 calc R . .
H13 H 0.42702 0.27726 0.8054 0.0884 Uiso 1 18 calc R . .
H14 H 0.3973 0.27655 0.5666 0.0758 Uiso 1 18 calc R . .
H15 H 0.37318 0.28337 0.32181 0.0808 Uiso 1 18 calc R . .
H16 H 0.3525 0.29758 0.08341 0.0956 Uiso 1 18 calc R . .
H17 H 0.38755 0.36866 -0.01808 0.0815 Uiso 1 18 calc R . .
H18 H 0.4481 0.42674 0.10925 0.0651 Uiso 1 18 calc R . .



#==============================================================================
_computing_data_collection       DTREK
_computing_cell_refinement       DTREK
_computing_data_reduction        DTREK
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 I1 2.5812(4) yes . .
Pt1 I1 2.5812(4) yes . 4_666
Pt1 As1 2.3857(7) yes . .
Pt1 As1 2.3857(7) yes . 4_666
As1 C1 1.934(4) yes . .
As1 C4 1.939(5) yes . .
As1 C5 1.953(5) yes . .
F1 C6 1.335(6) yes . .
F2 C7 1.344(8) yes . .
F3 C8 1.336(9) yes . .
F4 C9 1.352(8) yes . .
F5 C10 1.345(7) yes . .
C1 C2 1.397(6) yes . .
C1 C18 1.385(7) yes . .
C2 C3 1.466(7) yes . .
C2 C15 1.386(6) yes . .
C3 C4 1.389(5) yes . .
C3 C14 1.412(7) yes . .
C4 C11 1.379(7) yes . .
C5 C6 1.373(7) yes . .
C5 C10 1.380(7) yes . .
C6 C7 1.368(9) yes . .
C7 C8 1.358(9) yes . .
C8 C9 1.352(11) yes . .
C9 C10 1.361(10) yes . .
C11 C12 1.385(8) yes . .
C12 C13 1.388(8) yes . .
C13 C14 1.361(9) yes . .
C15 C16 1.378(10) yes . .
C16 C17 1.367(9) yes . .
C17 C18 1.376(7) yes . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C13 H13 0.930 no . .
C14 H14 0.930 no . .
C15 H15 0.930 no . .
C16 H16 0.930 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
I1 Pt1 I1 180.00(3) yes . . 4_666
I1 Pt1 As1 92.695(19) yes . . .
I1 Pt1 As1 87.305(19) yes . . 4_666
I1 Pt1 As1 87.305(19) yes 4_666 . .
I1 Pt1 As1 92.695(19) yes 4_666 . 4_666
As1 Pt1 As1 180.00(2) yes . . 4_666
Pt1 As1 C1 119.84(18) yes . . .
Pt1 As1 C4 124.12(15) yes . . .
Pt1 As1 C5 111.65(14) yes . . .
C1 As1 C4 88.38(18) yes . . .
C1 As1 C5 107.3(2) yes . . .
C4 As1 C5 102.3(2) yes . . .
As1 C1 C2 109.7(3) yes . . .
As1 C1 C18 128.6(3) yes . . .
C2 C1 C18 121.7(4) yes . . .
C1 C2 C3 115.8(3) yes . . .
C1 C2 C15 118.1(5) yes . . .
C3 C2 C15 126.0(4) yes . . .
C2 C3 C4 116.7(4) yes . . .
C2 C3 C14 124.7(4) yes . . .
C4 C3 C14 118.5(5) yes . . .
As1 C4 C3 109.3(4) yes . . .
As1 C4 C11 128.5(3) yes . . .
C3 C4 C11 122.1(4) yes . . .
As1 C5 C6 126.3(4) yes . . .
As1 C5 C10 118.0(4) yes . . .
C6 C5 C10 115.6(5) yes . . .
F1 C6 C5 120.6(5) yes . . .
F1 C6 C7 117.5(5) yes . . .
C5 C6 C7 121.8(5) yes . . .
F2 C7 C6 119.0(5) yes . . .
F2 C7 C8 120.3(7) yes . . .
C6 C7 C8 120.6(6) yes . . .
F3 C8 C7 120.6(7) yes . . .
F3 C8 C9 120.3(6) yes . . .
C7 C8 C9 119.1(7) yes . . .
F4 C9 C8 119.7(7) yes . . .
F4 C9 C10 120.2(7) yes . . .
C8 C9 C10 120.1(6) yes . . .
F5 C10 C5 119.1(6) yes . . .
F5 C10 C9 118.2(5) yes . . .
C5 C10 C9 122.7(6) yes . . .
C4 C11 C12 118.1(5) yes . . .
C11 C12 C13 120.9(6) yes . . .
C12 C13 C14 120.9(6) yes . . .
C3 C14 C13 119.5(5) yes . . .
C2 C15 C16 120.0(5) yes . . .
C15 C16 C17 121.1(5) yes . . .
C16 C17 C18 120.5(6) yes . . .
C1 C18 C17 118.6(5) yes . . .
C4 C11 H11 120.952 no . . .
C12 C11 H11 120.965 no . . .
C11 C12 H12 119.580 no . . .
C13 C12 H12 119.570 no . . .
C12 C13 H13 119.590 no . . .
C14 C13 H13 119.555 no . . .
C3 C14 H14 120.230 no . . .
C13 C14 H14 120.229 no . . .
C2 C15 H15 120.017 no . . .
C16 C15 H15 120.005 no . . .
C15 C16 H16 119.475 no . . .
C17 C16 H16 119.464 no . . .
C16 C17 H17 119.715 no . . .
C18 C17 H17 119.738 no . . .
C1 C18 H18 120.715 no . . .
C17 C18 H18 120.720 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
I1 Pt1 As1 C1 116.12(2) no . . . .
I1 Pt1 As1 C4 5.68(4) no . . . .
I1 Pt1 As1 C5 -117.33(2) no . . . .
I1 Pt1 As1 C1 63.88(2) no . . 4_666 4_666
I1 Pt1 As1 C4 174.32(4) no . . 4_666 4_666
I1 Pt1 As1 C5 -62.67(2) no . . 4_666 4_666
I1 Pt1 As1 C1 -63.88(2) no 4_666 . . .
I1 Pt1 As1 C4 -174.32(4) no 4_666 . . .
I1 Pt1 As1 C5 62.67(2) no 4_666 . . .
I1 Pt1 As1 C1 -116.12(2) no 4_666 . 4_666 4_666
I1 Pt1 As1 C4 -5.68(4) no 4_666 . 4_666 4_666
I1 Pt1 As1 C5 117.33(2) no 4_666 . 4_666 4_666
Pt1 As1 C1 C2 -128.1(3) no . . . .
Pt1 As1 C1 C18 49.9(5) no . . . .
Pt1 As1 C4 C3 122.9(3) no . . . .
Pt1 As1 C4 C11 -52.8(5) no . . . .
Pt1 As1 C5 C6 -116.3(3) no . . . .
Pt1 As1 C5 C10 66.1(4) no . . . .
C1 As1 C4 C3 -2.7(4) no . . . .
C1 As1 C4 C11 -178.4(5) no . . . .
C4 As1 C1 C2 1.0(3) no . . . .
C4 As1 C1 C18 178.9(5) no . . . .
C1 As1 C5 C6 16.9(5) no . . . .
C1 As1 C5 C10 -160.7(3) no . . . .
C5 As1 C1 C2 103.4(3) no . . . .
C5 As1 C1 C18 -78.7(5) no . . . .
C4 As1 C5 C6 109.0(4) no . . . .
C4 As1 C5 C10 -68.6(4) no . . . .
C5 As1 C4 C3 -110.0(3) no . . . .
C5 As1 C4 C11 74.3(5) no . . . .
As1 C1 C2 C3 0.9(6) no . . . .
As1 C1 C2 C15 -180.0(3) no . . . .
As1 C1 C18 C17 -178.9(4) no . . . .
C2 C1 C18 C17 -1.2(9) no . . . .
C18 C1 C2 C3 -177.2(5) no . . . .
C18 C1 C2 C15 1.9(8) no . . . .
C1 C2 C3 C4 -3.3(8) no . . . .
C1 C2 C3 C14 177.7(5) no . . . .
C1 C2 C15 C16 -0.4(9) no . . . .
C3 C2 C15 C16 178.6(5) no . . . .
C15 C2 C3 C4 177.6(6) no . . . .
C15 C2 C3 C14 -1.3(10) no . . . .
C2 C3 C4 As1 3.9(7) no . . . .
C2 C3 C4 C11 179.9(5) no . . . .
C2 C3 C14 C13 -179.6(5) no . . . .
C4 C3 C14 C13 1.4(10) no . . . .
C14 C3 C4 As1 -177.1(5) no . . . .
C14 C3 C4 C11 -1.1(9) no . . . .
As1 C4 C11 C12 176.4(4) no . . . .
C3 C4 C11 C12 1.3(10) no . . . .
As1 C5 C6 F1 5.1(7) no . . . .
As1 C5 C6 C7 -174.3(3) no . . . .
As1 C5 C10 F5 -3.2(7) no . . . .
As1 C5 C10 C9 175.9(4) no . . . .
C6 C5 C10 F5 179.0(5) no . . . .
C6 C5 C10 C9 -2.0(8) no . . . .
C10 C5 C6 F1 -177.3(5) no . . . .
C10 C5 C6 C7 3.3(7) no . . . .
F1 C6 C7 F2 -0.4(8) no . . . .
F1 C6 C7 C8 177.4(5) no . . . .
C5 C6 C7 F2 179.0(5) no . . . .
C5 C6 C7 C8 -3.2(8) no . . . .
F2 C7 C8 F3 -2.2(10) no . . . .
F2 C7 C8 C9 179.3(5) no . . . .
C6 C7 C8 F3 -180.0(5) no . . . .
C6 C7 C8 C9 1.5(10) no . . . .
F3 C8 C9 F4 0.8(11) no . . . .
F3 C8 C9 C10 -178.7(6) no . . . .
C7 C8 C9 F4 179.4(6) no . . . .
C7 C8 C9 C10 -0.2(11) no . . . .
F4 C9 C10 F5 -0.0(10) no . . . .
F4 C9 C10 C5 -179.1(6) no . . . .
C8 C9 C10 F5 179.5(6) no . . . .
C8 C9 C10 C5 0.5(11) no . . . .
C4 C11 C12 C13 -1.8(12) no . . . .
C11 C12 C13 C14 2.3(13) no . . . .
C12 C13 C14 C3 -2.0(13) no . . . .
C2 C15 C16 C17 -1.7(11) no . . . .
C15 C16 C17 C18 2.5(12) no . . . .
C16 C17 C18 C1 -1.0(11) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pt1 C5 3.598(6) no . 4_666
I1 C11 3.589(8) no . .
As1 F1 3.239(3) no . .
As1 F5 3.004(4) no . .
F1 F2 2.637(7) no . .
F1 C1 2.946(6) no . .
F1 C8 3.563(8) no . .
F1 C10 3.570(6) no . .
F1 C18 2.937(7) no . .
F2 F3 2.717(7) no . .
F2 C9 3.568(9) no . .
F3 F4 2.697(8) no . .
F3 C6 3.591(8) no . .
F3 C10 3.573(9) no . .
F4 F5 2.675(7) no . .
F4 C7 3.573(8) no . .
F5 C4 3.363(5) no . .
F5 C6 3.567(6) no . .
F5 C8 3.563(9) no . .
F5 C11 3.183(6) no . .
C1 C6 3.446(7) no . .
C1 C16 2.734(7) no . .
C2 C17 2.776(8) no . .
C3 C12 2.769(8) no . .
C4 C10 3.531(6) no . .
C4 C13 2.746(8) no . .
C5 C8 2.784(9) no . .
C6 C9 2.711(8) no . .
C7 C10 2.693(9) no . .
C11 C14 2.796(7) no . .
C14 C15 3.086(9) no . .
C15 C18 2.778(7) no . .
F1 F4 2.948(6) no . 18_545
F1 C11 3.386(6) no . 1_554
F1 C12 3.315(7) no . 1_554
F2 F4 3.366(7) no . 18_545
F2 C12 3.475(10) no . 17_555
F2 C13 3.324(11) no . 17_555
F3 C4 3.595(9) no . 17_555
F3 C10 3.575(7) no . 17_555
F3 C11 3.592(9) no . 17_555
F4 F1 2.948(6) no . 17_555
F4 F2 3.366(7) no . 17_555
F4 C6 2.986(6) no . 17_555
F4 C7 3.204(7) no . 17_555
F5 C13 3.525(8) no . 17_556
C4 F3 3.595(9) no . 18_545
C6 F4 2.986(6) no . 18_545
C7 F4 3.204(7) no . 18_545
C7 C13 3.466(11) no . 17_555
C7 C14 3.527(10) no . 17_555
C10 F3 3.575(7) no . 18_545
C11 F1 3.386(6) no . 1_556
C11 F3 3.592(9) no . 18_545
C12 F1 3.315(7) no . 1_556
C12 F2 3.475(10) no . 18_545
C13 F2 3.324(11) no . 18_545
C13 F5 3.525(8) no . 18_546
C13 C7 3.466(11) no . 18_545
C14 C7 3.527(10) no . 18_545
I1 H11 3.2371 no . .
I1 H18 3.0218 no . 4_666
As1 H11 3.1478 no . .
As1 H18 3.1487 no . .
F1 H18 2.8518 no . .
F5 H11 2.5546 no . .
C1 H15 3.2332 no . .
C1 H17 3.2161 no . .
C2 H14 2.7448 no . .
C2 H16 3.2296 no . .
C2 H18 3.2676 no . .
C3 H11 3.2603 no . .
C3 H13 3.2369 no . .
C3 H15 2.7407 no . .
C4 H12 3.2118 no . .
C4 H14 3.2497 no . .
C10 H11 3.3893 no . .
C11 H13 3.2451 no . .
C12 H14 3.2299 no . .
C13 H11 3.2538 no . .
C14 H12 3.2222 no . .
C14 H15 2.8281 no . .
C15 H14 2.8336 no . .
C15 H17 3.2242 no . .
C16 H18 3.2237 no . .
C17 H15 3.2250 no . .
C18 H16 3.2171 no . .
H11 H12 2.3230 no . .
H12 H13 2.3063 no . .
H13 H14 2.2878 no . .
H14 H15 2.3165 no . .
H15 H16 2.3004 no . .
H16 H17 2.2859 no . .
H17 H18 2.3127 no . .
I1 H14 3.1167 no . 8_555
I1 H15 3.2726 no . 8_555
I1 H18 3.1688 no . 1_556
F1 H11 2.8988 no . 1_554
F1 H12 2.7547 no . 1_554
F2 H11 3.2967 no . 1_554
F2 H12 3.5347 no . 1_554
F2 H12 3.5366 no . 17_555
F2 H13 3.3186 no . 17_555
F4 H12 2.7377 no . 17_556
F5 H12 3.1230 no . 17_556
F5 H13 2.8086 no . 17_556
C1 H16 2.8534 no . 8_555
C2 H16 2.9319 no . 8_555
C6 H14 3.5620 no . 17_555
C14 H17 3.3801 no . 15_555
C15 H16 3.2232 no . 8_555
C16 H16 3.4191 no . 8_555
C17 H14 3.5835 no . 8_554
C17 H16 3.3302 no . 8_555
C18 H16 3.0676 no . 8_555
H11 F1 2.8988 no . 1_556
H11 F2 3.2967 no . 1_556
H11 H13 3.5933 no . 17_556
H12 F1 2.7547 no . 1_556
H12 F2 3.5347 no . 1_556
H12 F2 3.5366 no . 18_545
H12 F4 2.7377 no . 18_546
H12 F5 3.1230 no . 18_546
H13 F2 3.3186 no . 18_545
H13 F5 2.8086 no . 18_546
H13 H11 3.5933 no . 18_546
H13 H18 3.4290 no . 15_555
H14 I1 3.1167 no . 15_554
H14 C6 3.5620 no . 18_545
H14 C17 3.5835 no . 15_555
H14 H17 2.9735 no . 15_555
H14 H18 3.1542 no . 15_555
H15 I1 3.2726 no . 15_554
H15 H17 3.4189 no . 15_555
H16 C1 2.8534 no . 15_554
H16 C2 2.9319 no . 15_554
H16 C15 3.2232 no . 15_554
H16 C16 3.4191 no . 15_554
H16 C17 3.3302 no . 15_554
H16 C18 3.0676 no . 15_554
H16 H18 3.5370 no . 15_554
H17 C14 3.3801 no . 8_554
H17 H14 2.9735 no . 8_554
H17 H15 3.4189 no . 8_554
H18 I1 3.1688 no . 1_554
H18 H13 3.4290 no . 8_554
H18 H14 3.1542 no . 8_554
H18 H16 3.5370 no . 8_555

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.




loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.010 390 58 ' '
2 0.333 0.667 0.251 392 58 ' '
3 0.667 0.333 -0.081 392 58 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_5b
_database_code_depnum_ccdc_archive 'CCDC 1897960'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C37 H18 As2 Cl2 F10 I2 Pt'
_chemical_formula_moiety         'C37 H18 As2 Cl2 F10 I2 Pt'
_chemical_formula_weight         1322.18
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   15.149(8)
_cell_length_b                   16.919(9)
_cell_length_c                   17.071(9)
_cell_angle_alpha                95.15140(10)
_cell_angle_beta                 112.313(8)
_cell_angle_gamma                104.884(5)
_cell_volume                     3825(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8794
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    273
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    2.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2456.00
_exptl_absorpt_coefficient_mu    7.203
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_T_max  1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      273
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            40733
_diffrn_reflns_av_R_equivalents  0.1337
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         3.056
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             17469
_reflns_number_gt                10558
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.1845
_refine_ls_wR_factor_gt          0.1642
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         17469
_refine_ls_number_parameters     946
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0374P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.43
_refine_diff_density_min         -2.77
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
As As 0.0499 2.0058
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.4742 1.8119
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 1.01171(3) 0.41147(3) 0.77348(3) 0.03530(12) Uani 1 2 d . . .
Pt2 Pt 0.47017(3) 0.06474(2) 0.22996(3) 0.03459(12) Uani 1 2 d . . .
I1 I 0.86219(6) 0.36803(6) 0.62017(5) 0.0578(2) Uani 1 2 d . . .
I2 I 1.15737(7) 0.45330(6) 0.92686(6) 0.0669(3) Uani 1 2 d . . .
I3 I 0.33123(6) 0.02781(5) 0.07343(5) 0.04667(19) Uani 1 2 d . . .
I4 I 0.61516(6) 0.10370(5) 0.38567(5) 0.0543(2) Uani 1 2 d . . .
As1 As 1.03606(8) 0.27961(7) 0.75140(7) 0.0368(2) Uani 1 2 d . . .
As2 As 0.99324(9) 0.54669(7) 0.78819(7) 0.0382(3) Uani 1 2 d . . .
As3 As 0.50786(8) -0.06022(7) 0.20380(7) 0.0357(2) Uani 1 2 d . . .
As4 As 0.41433(9) 0.17362(7) 0.27269(7) 0.0409(3) Uani 1 2 d . . .
Cl1 Cl 0.6008(10) 0.6492(10) 0.2952(9) 0.360(8) Uani 1 2 d . . .
Cl2 Cl 0.5525(8) 0.5915(7) 0.4145(7) 0.256(5) Uani 1 2 d . . .
F1 F 0.8836(7) 0.1201(5) 0.6004(6) 0.093(3) Uani 1 2 d . . .
F2 F 0.8692(8) 0.0765(7) 0.4395(6) 0.117(4) Uani 1 2 d . . .
F3 F 1.0056(8) 0.1789(7) 0.3891(5) 0.116(4) Uani 1 2 d . . .
F4 F 1.1442(9) 0.3204(7) 0.4987(6) 0.131(4) Uani 1 2 d . . .
F5 F 1.1487(7) 0.3618(5) 0.6559(6) 0.090(3) Uani 1 2 d . . .
F6 F 0.8521(7) 0.6308(6) 0.6473(6) 0.089(3) Uani 1 2 d . . .
F7 F 0.6712(7) 0.6423(6) 0.6264(6) 0.099(3) Uani 1 2 d . . .
F8 F 0.5834(6) 0.5762(6) 0.7256(7) 0.100(3) Uani 1 2 d . . .
F9 F 0.6712(6) 0.4903(5) 0.8422(7) 0.089(3) Uani 1 2 d . . .
F10 F 0.8494(5) 0.4743(4) 0.8621(5) 0.0597(19) Uani 1 2 d . . .
F11 F 0.6565(6) -0.1344(6) 0.3479(6) 0.092(3) Uani 1 2 d . . .
F12 F 0.8486(6) -0.1190(6) 0.3872(7) 0.103(3) Uani 1 2 d . . .
F13 F 0.9462(6) -0.0288(6) 0.3081(7) 0.099(3) Uani 1 2 d . . .
F14 F 0.8528(6) 0.0494(6) 0.1869(7) 0.096(3) Uani 1 2 d . . .
F15 F 0.6594(6) 0.0381(5) 0.1465(5) 0.070(2) Uani 1 2 d . . .
F16 F 0.5495(7) 0.2839(6) 0.2112(6) 0.092(3) Uani 1 2 d . . .
F17 F 0.7000(9) 0.4312(6) 0.2899(9) 0.139(5) Uani 1 2 d . . .
F18 F 0.7488(8) 0.5042(6) 0.4544(9) 0.144(5) Uani 1 2 d . . .
F19 F 0.6441(7) 0.4305(6) 0.5406(6) 0.109(4) Uani 1 2 d . . .
F20 F 0.4980(7) 0.2811(5) 0.4652(5) 0.079(2) Uani 1 2 d . . .
C1 C 0.9585(9) 0.1871(7) 0.7811(8) 0.045(3) Uani 1 2 d . . .
C2 C 1.0266(10) 0.1513(7) 0.8357(8) 0.053(3) Uani 1 2 d . . .
C3 C 1.1316(9) 0.1855(7) 0.8544(7) 0.046(3) Uani 1 2 d . . .
C4 C 1.1542(8) 0.2519(7) 0.8181(7) 0.040(3) Uani 1 2 d . . .
C5 C 1.0196(9) 0.2433(7) 0.6341(7) 0.043(3) Uani 1 2 d . . .
C6 C 0.9508(11) 0.1735(9) 0.5794(8) 0.057(3) Uani 1 2 d . . .
C7 C 0.9422(12) 0.1501(10) 0.4946(9) 0.069(4) Uani 1 2 d . . .
C8 C 1.0139(14) 0.2064(13) 0.4725(9) 0.084(6) Uani 1 2 d . . .
C9 C 1.0832(13) 0.2749(10) 0.5278(10) 0.076(4) Uani 1 2 d . . .
C10 C 1.0824(10) 0.2937(9) 0.6060(9) 0.057(3) Uani 1 2 d . . .
C11 C 1.2531(10) 0.2917(9) 0.8290(10) 0.065(4) Uani 1 2 d . . .
C12 C 1.3258(10) 0.2560(13) 0.8824(10) 0.104(7) Uani 1 2 d . . .
C13 C 1.285(2) 0.1846(12) 0.9150(10) 0.108(8) Uani 1 2 d . . .
C14 C 1.2008(12) 0.1547(11) 0.9061(11) 0.073(5) Uani 1 2 d . . .
C15 C 0.9812(15) 0.0849(10) 0.8638(9) 0.085(5) Uani 1 2 d . . .
C16 C 0.8773(14) 0.0574(9) 0.8393(12) 0.081(5) Uani 1 2 d . . .
C17 C 0.8200(13) 0.0962(10) 0.7887(11) 0.081(5) Uani 1 2 d . . .
C18 C 0.8569(10) 0.1596(8) 0.7573(8) 0.054(3) Uani 1 2 d . . .
C19 C 1.0553(10) 0.6179(8) 0.7312(9) 0.055(3) Uani 1 2 d . . .
C20 C 1.1176(9) 0.6947(8) 0.7892(10) 0.058(3) Uani 1 2 d . . .
C21 C 1.1161(9) 0.7048(7) 0.8745(8) 0.048(3) Uani 1 2 d . . .
C22 C 1.0607(8) 0.6351(7) 0.8910(8) 0.043(3) Uani 1 2 d . . .
C23 C 0.8583(8) 0.5525(7) 0.7565(7) 0.040(3) Uani 1 2 d . . .
C24 C 0.8107(10) 0.5935(8) 0.6973(9) 0.057(3) Uani 1 2 d . . .
C25 C 0.7172(11) 0.6025(9) 0.6844(11) 0.074(5) Uani 1 2 d . . .
C26 C 0.6692(11) 0.5647(10) 0.7341(11) 0.076(5) Uani 1 2 d . . .
C27 C 0.7132(10) 0.5214(8) 0.7928(10) 0.062(4) Uani 1 2 d . . .
C28 C 0.8067(9) 0.5141(7) 0.8042(8) 0.048(3) Uani 1 2 d . . .
C29 C 1.0558(8) 0.6342(7) 0.9695(7) 0.046(3) Uani 1 2 d . . .
C30 C 1.1013(10) 0.7040(10) 1.0293(9) 0.069(4) Uani 1 2 d . . .
C31 C 1.1543(11) 0.7762(10) 1.0166(11) 0.077(5) Uani 1 2 d . . .
C32 C 1.1650(10) 0.7779(8) 0.9372(11) 0.074(4) Uani 1 2 d . . .
C33 C 1.1842(12) 0.7547(9) 0.7658(12) 0.082(5) Uani 1 2 d . . .
C34 C 1.1749(13) 0.7304(14) 0.6804(15) 0.108(8) Uani 1 2 d . . .
C35 C 1.1137(13) 0.6519(13) 0.6221(12) 0.092(6) Uani 1 2 d . . .
C36 C 1.0517(11) 0.5960(9) 0.6467(9) 0.067(4) Uani 1 2 d . . .
C37 C 0.4490(8) -0.1460(7) 0.2524(8) 0.048(3) Uani 1 2 d . . .
C38 C 0.3991(9) -0.2228(7) 0.1886(9) 0.050(3) Uani 1 2 d . . .
C39 C 0.4042(9) -0.2206(7) 0.1043(8) 0.044(3) Uani 1 2 d . . .
C40 C 0.4539(8) -0.1418(7) 0.0957(8) 0.045(3) Uani 1 2 d . . .
C41 C 0.6503(8) -0.0490(7) 0.2444(7) 0.039(2) Uani 1 2 d . . .
C42 C 0.7026(10) -0.0858(8) 0.3055(9) 0.058(3) Uani 1 2 d . . .
C43 C 0.8014(10) -0.0813(9) 0.3255(9) 0.062(4) Uani 1 2 d . . .
C44 C 0.8519(9) -0.0343(8) 0.2870(9) 0.054(3) Uani 1 2 d . . .
C45 C 0.8029(9) 0.0036(8) 0.2267(9) 0.056(3) Uani 1 2 d . . .
C46 C 0.7049(9) -0.0008(7) 0.2066(9) 0.051(3) Uani 1 2 d . . .
C47 C 0.4627(9) -0.1283(8) 0.0204(8) 0.049(3) Uani 1 2 d . . .
C48 C 0.4227(10) -0.1974(9) -0.0503(9) 0.068(4) Uani 1 2 d . . .
C49 C 0.3754(10) -0.2744(9) -0.0410(10) 0.069(4) Uani 1 2 d . . .
C50 C 0.3619(10) -0.2888(8) 0.0329(9) 0.060(4) Uani 1 2 d . . .
C51 C 0.3437(10) -0.2930(9) 0.2074(11) 0.074(4) Uani 1 2 d . . .
C52 C 0.3444(11) -0.2803(10) 0.2901(12) 0.082(5) Uani 1 2 d . . .
C53 C 0.3914(12) -0.2068(10) 0.3534(11) 0.077(5) Uani 1 2 d . . .
C54 C 0.4448(10) -0.1383(8) 0.3320(9) 0.056(3) Uani 1 2 d . . .
C55 C 0.3070(9) 0.2093(7) 0.1982(8) 0.050(3) Uani 1 2 d . . .
C56 C 0.2256(9) 0.1888(8) 0.2218(9) 0.056(3) Uani 1 2 d . . .
C57 C 0.2431(10) 0.1524(8) 0.2959(11) 0.066(4) Uani 1 2 d . . .
C58 C 0.3356(9) 0.1398(7) 0.3360(8) 0.049(3) Uani 1 2 d . . .
C59 C 0.5190(8) 0.2793(7) 0.3348(8) 0.045(3) Uani 1 2 d . . .
C60 C 0.5725(10) 0.3188(8) 0.2943(10) 0.061(4) Uani 1 2 d . . .
C61 C 0.6512(12) 0.3945(9) 0.3332(14) 0.082(5) Uani 1 2 d . . .
C62 C 0.6733(12) 0.4320(11) 0.4131(16) 0.100(7) Uani 1 2 d . . .
C63 C 0.6218(12) 0.3961(11) 0.4572(11) 0.083(5) Uani 1 2 d . . .
C64 C 0.5449(10) 0.3164(8) 0.4184(9) 0.059(4) Uani 1 2 d . . .
C65 C 0.3605(11) 0.0993(9) 0.4052(10) 0.072(4) Uani 1 2 d . . .
C66 C 0.2870(15) 0.0721(11) 0.4387(12) 0.104(6) Uani 1 2 d . . .
C67 C 0.1954(14) 0.0877(12) 0.4010(14) 0.104(7) Uani 1 2 d . . .
C68 C 0.1715(12) 0.1213(10) 0.3303(12) 0.082(5) Uani 1 2 d . . .
C69 C 0.1380(12) 0.2049(10) 0.1762(11) 0.088(6) Uani 1 2 d . . .
C70 C 0.1338(14) 0.2467(10) 0.1086(11) 0.088(6) Uani 1 2 d . . .
C71 C 0.2137(15) 0.2653(10) 0.0845(10) 0.093(6) Uani 1 2 d . . .
C72 C 0.2984(12) 0.2437(9) 0.1290(9) 0.071(4) Uani 1 2 d . . .
C73 C 0.624(3) 0.6991(19) 0.418(2) 0.26(2) Uani 1 2 d . . .
H11 H 1.2701 0.33668 0.80424 0.0785 Uiso 1 2 calc R . .
H12 H 1.39391 0.27696 0.89522 0.1248 Uiso 1 2 calc R . .
H13 H 1.33134 0.1594 0.9465 0.1299 Uiso 1 2 calc R . .
H14 H 1.18356 0.1121 0.93367 0.0880 Uiso 1 2 calc R . .
H15 H 1.02091 0.05776 0.89995 0.1019 Uiso 1 2 calc R . .
H16 H 0.84863 0.01204 0.85837 0.0977 Uiso 1 2 calc R . .
H17 H 0.75136 0.07842 0.77459 0.0974 Uiso 1 2 calc R . .
H18 H 0.81477 0.18457 0.72031 0.0647 Uiso 1 2 calc R . .
H29 H 1.02116 0.58564 0.98034 0.0554 Uiso 1 2 calc R . .
H30 H 1.09708 0.70388 1.08223 0.0823 Uiso 1 2 calc R . .
H31 H 1.18353 0.82447 1.0598 0.0929 Uiso 1 2 calc R . .
H32 H 1.20306 0.82577 0.92805 0.0890 Uiso 1 2 calc R . .
H33 H 1.22918 0.80479 0.80309 0.0989 Uiso 1 2 calc R . .
H34 H 1.21226 0.76937 0.66057 0.1296 Uiso 1 2 calc R . .
H35 H 1.11594 0.6393 0.56888 0.1103 Uiso 1 2 calc R . .
H36 H 1.0085 0.54528 0.60968 0.0808 Uiso 1 2 calc R . .
H47 H 0.49422 -0.0751 0.01579 0.0588 Uiso 1 2 calc R . .
H48 H 0.42846 -0.19057 -0.10177 0.0811 Uiso 1 2 calc R . .
H49 H 0.35085 -0.3196 -0.08703 0.0826 Uiso 1 2 calc R . .
H50 H 0.32634 -0.3414 0.03552 0.0717 Uiso 1 2 calc R . .
H51 H 0.30932 -0.344 0.16808 0.0889 Uiso 1 2 calc R . .
H52 H 0.30942 -0.32634 0.30433 0.0985 Uiso 1 2 calc R . .
H53 H 0.3875 -0.20349 0.40657 0.0926 Uiso 1 2 calc R . .
H54 H 0.47756 -0.08741 0.37148 0.0670 Uiso 1 2 calc R . .
H65 H 0.42256 0.09044 0.42871 0.0868 Uiso 1 2 calc R . .
H66 H 0.29996 0.0445 0.48451 0.1252 Uiso 1 2 calc R . .
H67 H 0.14964 0.07446 0.42559 0.1246 Uiso 1 2 calc R . .
H68 H 0.10679 0.12442 0.30311 0.0988 Uiso 1 2 calc R . .
H69 H 0.08304 0.18858 0.18996 0.1056 Uiso 1 2 calc R . .
H70 H 0.07731 0.26225 0.07951 0.1061 Uiso 1 2 calc R . .
H71 H 0.20998 0.29209 0.03865 0.1112 Uiso 1 2 calc R . .
H72 H 0.35013 0.25317 0.1108 0.0851 Uiso 1 2 calc R . .
H73A H 0.69427 0.71787 0.45924 0.3169 Uiso 1 2 calc R . .
H73B H 0.59155 0.7407 0.42082 0.3169 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       DTREK
_computing_cell_refinement       DTREK
_computing_data_reduction        DTREK
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 I1 2.6112(13) yes . .
Pt1 I2 2.5891(14) yes . .
Pt1 As1 2.3733(18) yes . .
Pt1 As2 2.3779(18) yes . .
Pt2 I3 2.5913(14) yes . .
Pt2 I4 2.6140(14) yes . .
Pt2 As3 2.3748(17) yes . .
Pt2 As4 2.3809(17) yes . .
As1 C1 1.933(13) yes . .
As1 C4 1.923(11) yes . .
As1 C5 1.941(13) yes . .
As2 C19 1.898(16) yes . .
As2 C22 1.935(11) yes . .
As2 C23 1.938(13) yes . .
As3 C37 1.924(14) yes . .
As3 C40 1.948(11) yes . .
As3 C41 1.950(11) yes . .
As4 C55 1.924(13) yes . .
As4 C58 1.913(16) yes . .
As4 C59 1.939(9) yes . .
Cl1 C73 2.04(4) yes . .
Cl2 C73 1.85(3) yes . .
F1 C6 1.359(18) yes . .
F2 C7 1.397(15) yes . .
F3 C8 1.40(2) yes . .
F4 C9 1.32(2) yes . .
F5 C10 1.281(13) yes . .
F6 C24 1.35(2) yes . .
F7 C25 1.33(2) yes . .
F8 C26 1.32(2) yes . .
F9 C27 1.31(2) yes . .
F10 C28 1.307(15) yes . .
F11 C42 1.373(19) yes . .
F12 C43 1.346(18) yes . .
F13 C44 1.309(16) yes . .
F14 C45 1.35(2) yes . .
F15 C46 1.333(16) yes . .
F16 C60 1.360(19) yes . .
F17 C61 1.32(3) yes . .
F18 C62 1.346(16) yes . .
F19 C63 1.37(2) yes . .
F20 C64 1.34(2) yes . .
C1 C2 1.412(18) yes . .
C1 C18 1.369(19) yes . .
C2 C3 1.44(2) yes . .
C2 C15 1.38(2) yes . .
C3 C4 1.361(18) yes . .
C3 C14 1.35(2) yes . .
C4 C11 1.408(18) yes . .
C5 C6 1.336(14) yes . .
C5 C10 1.37(2) yes . .
C6 C7 1.41(2) yes . .
C7 C8 1.44(3) yes . .
C8 C9 1.33(2) yes . .
C9 C10 1.35(2) yes . .
C11 C12 1.44(2) yes . .
C12 C13 1.46(3) yes . .
C13 C14 1.20(3) yes . .
C15 C16 1.40(3) yes . .
C16 C17 1.32(3) yes . .
C17 C18 1.33(2) yes . .
C19 C20 1.410(15) yes . .
C19 C36 1.44(2) yes . .
C20 C21 1.46(2) yes . .
C20 C33 1.43(2) yes . .
C21 C22 1.381(18) yes . .
C21 C32 1.382(17) yes . .
C22 C29 1.372(19) yes . .
C23 C24 1.360(18) yes . .
C23 C28 1.42(2) yes . .
C24 C25 1.40(2) yes . .
C25 C26 1.41(3) yes . .
C26 C27 1.36(2) yes . .
C27 C28 1.39(2) yes . .
C29 C30 1.319(17) yes . .
C30 C31 1.36(2) yes . .
C31 C32 1.43(3) yes . .
C33 C34 1.42(3) yes . .
C34 C35 1.43(3) yes . .
C35 C36 1.37(3) yes . .
C37 C38 1.436(16) yes . .
C37 C54 1.38(2) yes . .
C38 C39 1.47(2) yes . .
C38 C51 1.41(2) yes . .
C39 C40 1.404(17) yes . .
C39 C50 1.415(17) yes . .
C40 C47 1.38(2) yes . .
C41 C42 1.359(18) yes . .
C41 C46 1.387(19) yes . .
C42 C43 1.38(2) yes . .
C43 C44 1.35(2) yes . .
C44 C45 1.34(2) yes . .
C45 C46 1.370(19) yes . .
C47 C48 1.420(18) yes . .
C48 C49 1.37(2) yes . .
C49 C50 1.38(2) yes . .
C51 C52 1.41(3) yes . .
C52 C53 1.39(2) yes . .
C53 C54 1.39(2) yes . .
C55 C56 1.41(2) yes . .
C55 C72 1.34(2) yes . .
C56 C57 1.42(2) yes . .
C56 C69 1.37(2) yes . .
C57 C58 1.388(19) yes . .
C57 C68 1.43(3) yes . .
C58 C65 1.40(2) yes . .
C59 C60 1.35(2) yes . .
C59 C64 1.37(2) yes . .
C60 C61 1.401(17) yes . .
C61 C62 1.33(3) yes . .
C62 C63 1.35(3) yes . .
C63 C64 1.436(18) yes . .
C65 C66 1.43(3) yes . .
C66 C67 1.40(3) yes . .
C67 C68 1.35(3) yes . .
C69 C70 1.40(3) yes . .
C70 C71 1.39(3) yes . .
C71 C72 1.38(3) yes . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C13 H13 0.930 no . .
C14 H14 0.930 no . .
C15 H15 0.930 no . .
C16 H16 0.930 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .
C29 H29 0.930 no . .
C30 H30 0.930 no . .
C31 H31 0.930 no . .
C32 H32 0.930 no . .
C33 H33 0.930 no . .
C34 H34 0.930 no . .
C35 H35 0.930 no . .
C36 H36 0.930 no . .
C47 H47 0.930 no . .
C48 H48 0.930 no . .
C49 H49 0.930 no . .
C50 H50 0.930 no . .
C51 H51 0.930 no . .
C52 H52 0.930 no . .
C53 H53 0.930 no . .
C54 H54 0.930 no . .
C65 H65 0.930 no . .
C66 H66 0.930 no . .
C67 H67 0.930 no . .
C68 H68 0.930 no . .
C69 H69 0.930 no . .
C70 H70 0.930 no . .
C71 H71 0.930 no . .
C72 H72 0.930 no . .
C73 H73A 0.970 no . .
C73 H73B 0.970 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
I1 Pt1 I2 178.81(4) yes . . .
I1 Pt1 As1 89.49(4) yes . . .
I1 Pt1 As2 89.40(4) yes . . .
I2 Pt1 As1 90.53(4) yes . . .
I2 Pt1 As2 90.68(4) yes . . .
As1 Pt1 As2 175.54(5) yes . . .
I3 Pt2 I4 177.95(4) yes . . .
I3 Pt2 As3 90.45(4) yes . . .
I3 Pt2 As4 92.34(4) yes . . .
I4 Pt2 As3 89.11(4) yes . . .
I4 Pt2 As4 88.51(5) yes . . .
As3 Pt2 As4 167.59(5) yes . . .
Pt1 As1 C1 118.0(4) yes . . .
Pt1 As1 C4 125.6(3) yes . . .
Pt1 As1 C5 112.6(4) yes . . .
C1 As1 C4 88.0(5) yes . . .
C1 As1 C5 107.7(5) yes . . .
C4 As1 C5 101.4(5) yes . . .
Pt1 As2 C19 113.0(5) yes . . .
Pt1 As2 C22 127.2(4) yes . . .
Pt1 As2 C23 117.3(3) yes . . .
C19 As2 C22 88.9(5) yes . . .
C19 As2 C23 108.4(6) yes . . .
C22 As2 C23 97.7(5) yes . . .
Pt2 As3 C37 111.6(4) yes . . .
Pt2 As3 C40 128.6(4) yes . . .
Pt2 As3 C41 115.9(3) yes . . .
C37 As3 C40 88.8(5) yes . . .
C37 As3 C41 107.8(5) yes . . .
C40 As3 C41 99.9(5) yes . . .
Pt2 As4 C55 125.7(4) yes . . .
Pt2 As4 C58 112.2(4) yes . . .
Pt2 As4 C59 115.3(4) yes . . .
C55 As4 C58 87.9(6) yes . . .
C55 As4 C59 102.1(5) yes . . .
C58 As4 C59 110.1(5) yes . . .
As1 C1 C2 107.4(9) yes . . .
As1 C1 C18 128.6(10) yes . . .
C2 C1 C18 124.0(12) yes . . .
C1 C2 C3 118.3(12) yes . . .
C1 C2 C15 113.7(14) yes . . .
C3 C2 C15 128.0(14) yes . . .
C2 C3 C4 114.7(11) yes . . .
C2 C3 C14 121.5(13) yes . . .
C4 C3 C14 123.7(13) yes . . .
As1 C4 C3 111.6(9) yes . . .
As1 C4 C11 126.6(10) yes . . .
C3 C4 C11 121.8(12) yes . . .
As1 C5 C6 124.6(11) yes . . .
As1 C5 C10 117.1(8) yes . . .
C6 C5 C10 118.3(13) yes . . .
F1 C6 C5 122.9(13) yes . . .
F1 C6 C7 115.0(10) yes . . .
C5 C6 C7 122.2(14) yes . . .
F2 C7 C6 120.2(14) yes . . .
F2 C7 C8 124.8(14) yes . . .
C6 C7 C8 115.0(12) yes . . .
F3 C8 C7 113.1(13) yes . . .
F3 C8 C9 124.3(18) yes . . .
C7 C8 C9 122.5(16) yes . . .
F4 C9 C8 115.8(16) yes . . .
F4 C9 C10 126.1(12) yes . . .
C8 C9 C10 117.9(17) yes . . .
F5 C10 C5 120.5(13) yes . . .
F5 C10 C9 115.5(14) yes . . .
C5 C10 C9 124.0(12) yes . . .
C4 C11 C12 113.6(14) yes . . .
C11 C12 C13 115.7(16) yes . . .
C12 C13 C14 128(2) yes . . .
C3 C14 C13 116.8(19) yes . . .
C2 C15 C16 121.9(16) yes . . .
C15 C16 C17 119.7(17) yes . . .
C16 C17 C18 122.5(17) yes . . .
C1 C18 C17 118.2(14) yes . . .
As2 C19 C20 109.4(12) yes . . .
As2 C19 C36 126.8(9) yes . . .
C20 C19 C36 123.4(14) yes . . .
C19 C20 C21 116.2(13) yes . . .
C19 C20 C33 120.1(16) yes . . .
C21 C20 C33 123.4(11) yes . . .
C20 C21 C22 115.7(10) yes . . .
C20 C21 C32 124.7(13) yes . . .
C22 C21 C32 119.6(14) yes . . .
As2 C22 C21 109.7(10) yes . . .
As2 C22 C29 128.1(8) yes . . .
C21 C22 C29 122.2(10) yes . . .
As2 C23 C24 126.9(11) yes . . .
As2 C23 C28 116.0(9) yes . . .
C24 C23 C28 117.0(13) yes . . .
F6 C24 C23 122.0(14) yes . . .
F6 C24 C25 114.4(13) yes . . .
C23 C24 C25 123.6(15) yes . . .
F7 C25 C24 123.3(17) yes . . .
F7 C25 C26 119.1(16) yes . . .
C24 C25 C26 117.6(15) yes . . .
F8 C26 C25 118.2(15) yes . . .
F8 C26 C27 121.0(18) yes . . .
C25 C26 C27 120.7(17) yes . . .
F9 C27 C26 120.6(16) yes . . .
F9 C27 C28 119.2(13) yes . . .
C26 C27 C28 120.0(16) yes . . .
F10 C28 C23 119.5(12) yes . . .
F10 C28 C27 119.5(14) yes . . .
C23 C28 C27 120.9(12) yes . . .
C22 C29 C30 118.4(12) yes . . .
C29 C30 C31 122.7(16) yes . . .
C30 C31 C32 120.1(13) yes . . .
C21 C32 C31 116.8(13) yes . . .
C20 C33 C34 113.7(13) yes . . .
C33 C34 C35 126(2) yes . . .
C34 C35 C36 118.1(19) yes . . .
C19 C36 C35 118.1(12) yes . . .
As3 C37 C38 109.0(11) yes . . .
As3 C37 C54 128.4(9) yes . . .
C38 C37 C54 122.4(12) yes . . .
C37 C38 C39 116.6(11) yes . . .
C37 C38 C51 119.2(14) yes . . .
C39 C38 C51 124.1(11) yes . . .
C38 C39 C40 115.0(10) yes . . .
C38 C39 C50 126.2(11) yes . . .
C40 C39 C50 118.7(13) yes . . .
As3 C40 C39 110.4(10) yes . . .
As3 C40 C47 127.2(9) yes . . .
C39 C40 C47 122.4(11) yes . . .
As3 C41 C42 126.6(10) yes . . .
As3 C41 C46 118.1(9) yes . . .
C42 C41 C46 115.3(12) yes . . .
F11 C42 C41 120.5(13) yes . . .
F11 C42 C43 116.0(13) yes . . .
C41 C42 C43 123.4(15) yes . . .
F12 C43 C42 120.1(15) yes . . .
F12 C43 C44 120.2(13) yes . . .
C42 C43 C44 119.5(14) yes . . .
F13 C44 C43 118.9(13) yes . . .
F13 C44 C45 122.4(14) yes . . .
C43 C44 C45 118.7(13) yes . . .
F14 C45 C44 118.8(13) yes . . .
F14 C45 C46 119.2(13) yes . . .
C44 C45 C46 122.0(15) yes . . .
F15 C46 C41 119.1(11) yes . . .
F15 C46 C45 119.9(13) yes . . .
C41 C46 C45 120.9(13) yes . . .
C40 C47 C48 118.6(12) yes . . .
C47 C48 C49 118.6(15) yes . . .
C48 C49 C50 123.8(13) yes . . .
C39 C50 C49 117.7(12) yes . . .
C38 C51 C52 114.9(12) yes . . .
C51 C52 C53 127.5(17) yes . . .
C52 C53 C54 115.9(18) yes . . .
C37 C54 C53 120.2(12) yes . . .
As4 C55 C56 109.9(10) yes . . .
As4 C55 C72 130.2(13) yes . . .
C56 C55 C72 119.8(13) yes . . .
C55 C56 C57 114.8(12) yes . . .
C55 C56 C69 121.2(15) yes . . .
C57 C56 C69 124.0(16) yes . . .
C56 C57 C58 118.0(15) yes . . .
C56 C57 C68 126.1(13) yes . . .
C58 C57 C68 115.8(15) yes . . .
As4 C58 C57 109.3(11) yes . . .
As4 C58 C65 126.1(12) yes . . .
C57 C58 C65 124.2(15) yes . . .
As4 C59 C60 118.4(9) yes . . .
As4 C59 C64 124.8(11) yes . . .
C60 C59 C64 116.8(10) yes . . .
F16 C60 C59 118.7(10) yes . . .
F16 C60 C61 117.9(17) yes . . .
C59 C60 C61 123.4(16) yes . . .
F17 C61 C60 120.8(18) yes . . .
F17 C61 C62 119.5(14) yes . . .
C60 C61 C62 120(2) yes . . .
F18 C62 C61 122(2) yes . . .
F18 C62 C63 118(2) yes . . .
C61 C62 C63 120.0(15) yes . . .
F19 C63 C62 122.3(14) yes . . .
F19 C63 C64 117.6(17) yes . . .
C62 C63 C64 120.0(17) yes . . .
F20 C64 C59 121.5(10) yes . . .
F20 C64 C63 118.4(14) yes . . .
C59 C64 C63 120.1(15) yes . . .
C58 C65 C66 117.5(15) yes . . .
C65 C66 C67 118.6(19) yes . . .
C66 C67 C68 122(2) yes . . .
C57 C68 C67 121.6(17) yes . . .
C56 C69 C70 117.9(18) yes . . .
C69 C70 C71 120.5(18) yes . . .
C70 C71 C72 119.7(17) yes . . .
C55 C72 C71 120.7(18) yes . . .
Cl1 C73 Cl2 83.7(13) yes . . .
C4 C11 H11 123.201 no . . .
C12 C11 H11 123.198 no . . .
C11 C12 H12 122.139 no . . .
C13 C12 H12 122.129 no . . .
C12 C13 H13 115.944 no . . .
C14 C13 H13 115.944 no . . .
C3 C14 H14 121.603 no . . .
C13 C14 H14 121.605 no . . .
C2 C15 H15 119.042 no . . .
C16 C15 H15 119.038 no . . .
C15 C16 H16 120.134 no . . .
C17 C16 H16 120.152 no . . .
C16 C17 H17 118.750 no . . .
C18 C17 H17 118.770 no . . .
C1 C18 H18 120.887 no . . .
C17 C18 H18 120.895 no . . .
C22 C29 H29 120.786 no . . .
C30 C29 H29 120.787 no . . .
C29 C30 H30 118.662 no . . .
C31 C30 H30 118.670 no . . .
C30 C31 H31 119.942 no . . .
C32 C31 H31 119.920 no . . .
C21 C32 H32 121.587 no . . .
C31 C32 H32 121.596 no . . .
C20 C33 H33 123.151 no . . .
C34 C33 H33 123.150 no . . .
C33 C34 H34 116.804 no . . .
C35 C34 H34 116.817 no . . .
C34 C35 H35 120.925 no . . .
C36 C35 H35 120.932 no . . .
C19 C36 H36 120.967 no . . .
C35 C36 H36 120.971 no . . .
C40 C47 H47 120.700 no . . .
C48 C47 H47 120.696 no . . .
C47 C48 H48 120.698 no . . .
C49 C48 H48 120.708 no . . .
C48 C49 H49 118.098 no . . .
C50 C49 H49 118.094 no . . .
C39 C50 H50 121.130 no . . .
C49 C50 H50 121.135 no . . .
C38 C51 H51 122.565 no . . .
C52 C51 H51 122.559 no . . .
C51 C52 H52 116.240 no . . .
C53 C52 H52 116.248 no . . .
C52 C53 H53 122.054 no . . .
C54 C53 H53 122.045 no . . .
C37 C54 H54 119.909 no . . .
C53 C54 H54 119.909 no . . .
C58 C65 H65 121.246 no . . .
C66 C65 H65 121.252 no . . .
C65 C66 H66 120.687 no . . .
C67 C66 H66 120.701 no . . .
C66 C67 H67 119.038 no . . .
C68 C67 H67 119.045 no . . .
C57 C68 H68 119.185 no . . .
C67 C68 H68 119.175 no . . .
C56 C69 H69 121.045 no . . .
C70 C69 H69 121.036 no . . .
C69 C70 H70 119.765 no . . .
C71 C70 H70 119.762 no . . .
C70 C71 H71 120.159 no . . .
C72 C71 H71 120.162 no . . .
C55 C72 H72 119.665 no . . .
C71 C72 H72 119.659 no . . .
Cl1 C73 H73A 114.696 no . . .
Cl1 C73 H73B 114.698 no . . .
Cl2 C73 H73A 114.703 no . . .
Cl2 C73 H73B 114.704 no . . .
H73A C73 H73B 111.779 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
I1 Pt1 As1 C1 -86.58(7) no . . . .
I1 Pt1 As1 C4 164.11(8) no . . . .
I1 Pt1 As1 C5 39.94(6) no . . . .
I1 Pt1 As2 C19 -81.11(7) no . . . .
I1 Pt1 As2 C22 171.71(8) no . . . .
I1 Pt1 As2 C23 46.19(7) no . . . .
I2 Pt1 As1 C1 92.23(7) no . . . .
I2 Pt1 As1 C4 -17.08(8) no . . . .
I2 Pt1 As1 C5 -141.25(6) no . . . .
I2 Pt1 As2 C19 100.08(7) no . . . .
I2 Pt1 As2 C22 -7.10(9) no . . . .
I2 Pt1 As2 C23 -132.62(7) no . . . .
I3 Pt2 As3 C37 -101.05(6) no . . . .
I3 Pt2 As3 C40 5.78(8) no . . . .
I3 Pt2 As3 C41 135.07(6) no . . . .
I3 Pt2 As4 C55 -3.29(8) no . . . .
I3 Pt2 As4 C58 100.90(6) no . . . .
I3 Pt2 As4 C59 -131.94(6) no . . . .
I4 Pt2 As3 C37 80.95(6) no . . . .
I4 Pt2 As3 C40 -172.22(8) no . . . .
I4 Pt2 As3 C41 -42.92(6) no . . . .
I4 Pt2 As4 C55 174.84(7) no . . . .
I4 Pt2 As4 C58 -80.97(6) no . . . .
I4 Pt2 As4 C59 46.19(6) no . . . .
Pt1 As1 C1 C2 -128.1(6) no . . . .
Pt1 As1 C1 C18 50.5(11) no . . . .
Pt1 As1 C4 C3 122.6(5) no . . . .
Pt1 As1 C4 C11 -58.6(11) no . . . .
Pt1 As1 C5 C6 -119.3(9) no . . . .
Pt1 As1 C5 C10 59.8(9) no . . . .
C1 As1 C4 C3 -0.9(8) no . . . .
C1 As1 C4 C11 177.9(9) no . . . .
C4 As1 C1 C2 1.7(7) no . . . .
C4 As1 C1 C18 -179.7(11) no . . . .
C1 As1 C5 C6 12.5(12) no . . . .
C1 As1 C5 C10 -168.4(8) no . . . .
C5 As1 C1 C2 103.0(7) no . . . .
C5 As1 C1 C18 -78.3(11) no . . . .
C4 As1 C5 C6 104.0(10) no . . . .
C4 As1 C5 C10 -76.8(9) no . . . .
C5 As1 C4 C3 -108.6(8) no . . . .
C5 As1 C4 C11 70.2(9) no . . . .
Pt1 As2 C19 C20 -129.3(7) no . . . .
Pt1 As2 C19 C36 43.2(12) no . . . .
Pt1 As2 C22 C21 120.2(6) no . . . .
Pt1 As2 C22 C29 -61.5(11) no . . . .
Pt1 As2 C23 C24 -123.5(7) no . . . .
Pt1 As2 C23 C28 60.6(7) no . . . .
C19 As2 C22 C21 1.8(8) no . . . .
C19 As2 C22 C29 -179.9(11) no . . . .
C22 As2 C19 C20 1.2(9) no . . . .
C22 As2 C19 C36 173.7(11) no . . . .
C19 As2 C23 C24 6.0(10) no . . . .
C19 As2 C23 C28 -169.9(6) no . . . .
C23 As2 C19 C20 98.9(8) no . . . .
C23 As2 C19 C36 -88.6(12) no . . . .
C22 As2 C23 C24 97.4(9) no . . . .
C22 As2 C23 C28 -78.5(7) no . . . .
C23 As2 C22 C21 -106.7(8) no . . . .
C23 As2 C22 C29 71.7(10) no . . . .
Pt2 As3 C37 C38 132.4(6) no . . . .
Pt2 As3 C37 C54 -42.4(10) no . . . .
Pt2 As3 C40 C39 -119.5(6) no . . . .
Pt2 As3 C40 C47 61.9(12) no . . . .
Pt2 As3 C41 C42 117.2(7) no . . . .
Pt2 As3 C41 C46 -64.6(8) no . . . .
C37 As3 C40 C39 -2.3(8) no . . . .
C37 As3 C40 C47 179.1(11) no . . . .
C40 As3 C37 C38 0.8(8) no . . . .
C40 As3 C37 C54 -174.0(10) no . . . .
C37 As3 C41 C42 -8.7(10) no . . . .
C37 As3 C41 C46 169.5(7) no . . . .
C41 As3 C37 C38 -99.3(7) no . . . .
C41 As3 C37 C54 85.9(11) no . . . .
C40 As3 C41 C42 -100.7(9) no . . . .
C40 As3 C41 C46 77.5(8) no . . . .
C41 As3 C40 C39 105.5(8) no . . . .
C41 As3 C40 C47 -73.1(11) no . . . .
Pt2 As4 C55 C56 112.1(7) no . . . .
Pt2 As4 C55 C72 -63.5(10) no . . . .
Pt2 As4 C58 C57 -124.7(6) no . . . .
Pt2 As4 C58 C65 48.1(8) no . . . .
Pt2 As4 C59 C60 61.3(9) no . . . .
Pt2 As4 C59 C64 -116.9(9) no . . . .
C55 As4 C58 C57 3.4(7) no . . . .
C55 As4 C58 C65 176.1(9) no . . . .
C58 As4 C55 C56 -3.9(7) no . . . .
C58 As4 C55 C72 -179.5(10) no . . . .
C55 As4 C59 C60 -78.2(10) no . . . .
C55 As4 C59 C64 103.5(10) no . . . .
C59 As4 C55 C56 -114.1(7) no . . . .
C59 As4 C55 C72 70.3(10) no . . . .
C58 As4 C59 C60 -170.5(8) no . . . .
C58 As4 C59 C64 11.3(11) no . . . .
C59 As4 C58 C57 105.5(7) no . . . .
C59 As4 C58 C65 -81.8(9) no . . . .
As1 C1 C2 C3 -2.3(14) no . . . .
As1 C1 C2 C15 178.7(8) no . . . .
As1 C1 C18 C17 -177.2(8) no . . . .
C2 C1 C18 C17 1(2) no . . . .
C18 C1 C2 C3 179.0(11) no . . . .
C18 C1 C2 C15 -0.1(19) no . . . .
C1 C2 C3 C4 1.7(17) no . . . .
C1 C2 C3 C14 179.8(11) no . . . .
C1 C2 C15 C16 -0(2) no . . . .
C3 C2 C15 C16 -179.0(12) no . . . .
C15 C2 C3 C4 -179.4(13) no . . . .
C15 C2 C3 C14 -1(2) no . . . .
C2 C3 C4 As1 -0.2(14) no . . . .
C2 C3 C4 C11 -179.0(10) no . . . .
C2 C3 C14 C13 176.9(13) no . . . .
C4 C3 C14 C13 -5(2) no . . . .
C14 C3 C4 As1 -178.2(13) no . . . .
C14 C3 C4 C11 3(2) no . . . .
As1 C4 C11 C12 -179.4(8) no . . . .
C3 C4 C11 C12 -0.8(18) no . . . .
As1 C5 C6 F1 0(2) no . . . .
As1 C5 C6 C7 -180.0(9) no . . . .
As1 C5 C10 F5 -0.0(19) no . . . .
As1 C5 C10 C9 176.8(10) no . . . .
C6 C5 C10 F5 179.1(13) no . . . .
C6 C5 C10 C9 -4(2) no . . . .
C10 C5 C6 F1 -178.6(13) no . . . .
C10 C5 C6 C7 1(2) no . . . .
F1 C6 C7 F2 -0(2) no . . . .
F1 C6 C7 C8 -179.6(12) no . . . .
C5 C6 C7 F2 180.0(14) no . . . .
C5 C6 C7 C8 1(2) no . . . .
F2 C7 C8 F3 -2(3) no . . . .
F2 C7 C8 C9 -178.7(16) no . . . .
C6 C7 C8 F3 177.4(15) no . . . .
C6 C7 C8 C9 0(3) no . . . .
F3 C8 C9 F4 3(3) no . . . .
F3 C8 C9 C10 -179.9(16) no . . . .
C7 C8 C9 F4 179.7(17) no . . . .
C7 C8 C9 C10 -3(3) no . . . .
F4 C9 C10 F5 -1(3) no . . . .
F4 C9 C10 C5 -178.1(15) no . . . .
C8 C9 C10 F5 -177.9(16) no . . . .
C8 C9 C10 C5 5(3) no . . . .
C4 C11 C12 C13 1(2) no . . . .
C11 C12 C13 C14 -4(3) no . . . .
C12 C13 C14 C3 6(3) no . . . .
C2 C15 C16 C17 -1(3) no . . . .
C15 C16 C17 C18 2(3) no . . . .
C16 C17 C18 C1 -2(3) no . . . .
As2 C19 C20 C21 -3.8(15) no . . . .
As2 C19 C20 C33 170.9(9) no . . . .
As2 C19 C36 C35 -170.1(10) no . . . .
C20 C19 C36 C35 1(2) no . . . .
C36 C19 C20 C21 -176.7(13) no . . . .
C36 C19 C20 C33 -2(2) no . . . .
C19 C20 C21 C22 5.6(18) no . . . .
C19 C20 C21 C32 -174.1(12) no . . . .
C19 C20 C33 C34 4(2) no . . . .
C21 C20 C33 C34 177.9(12) no . . . .
C33 C20 C21 C22 -169.0(13) no . . . .
C33 C20 C21 C32 11(2) no . . . .
C20 C21 C22 As2 -4.3(15) no . . . .
C20 C21 C22 C29 177.2(11) no . . . .
C20 C21 C32 C31 179.5(12) no . . . .
C22 C21 C32 C31 -0.2(19) no . . . .
C32 C21 C22 As2 175.4(11) no . . . .
C32 C21 C22 C29 -3.0(19) no . . . .
As2 C22 C29 C30 -174.4(8) no . . . .
C21 C22 C29 C30 3.8(19) no . . . .
As2 C23 C24 F6 5.5(16) no . . . .
As2 C23 C24 C25 -172.9(7) no . . . .
As2 C23 C28 F10 -3.4(13) no . . . .
As2 C23 C28 C27 173.8(6) no . . . .
C24 C23 C28 F10 -179.7(9) no . . . .
C24 C23 C28 C27 -2.5(15) no . . . .
C28 C23 C24 F6 -178.7(9) no . . . .
C28 C23 C24 C25 2.9(16) no . . . .
F6 C24 C25 F7 1.7(18) no . . . .
F6 C24 C25 C26 179.6(9) no . . . .
C23 C24 C25 F7 -179.8(11) no . . . .
C23 C24 C25 C26 -1.9(18) no . . . .
F7 C25 C26 F8 -5(2) no . . . .
F7 C25 C26 C27 178.3(11) no . . . .
C24 C25 C26 F8 176.7(11) no . . . .
C24 C25 C26 C27 0(2) no . . . .
F8 C26 C27 F9 -0(2) no . . . .
F8 C26 C27 C28 -176.3(10) no . . . .
C25 C26 C27 F9 176.2(12) no . . . .
C25 C26 C27 C28 0(2) no . . . .
F9 C27 C28 F10 2.0(17) no . . . .
F9 C27 C28 C23 -175.1(9) no . . . .
C26 C27 C28 F10 178.3(11) no . . . .
C26 C27 C28 C23 1.1(18) no . . . .
C22 C29 C30 C31 -1(2) no . . . .
C29 C30 C31 C32 -2(2) no . . . .
C30 C31 C32 C21 3(2) no . . . .
C20 C33 C34 C35 -5(3) no . . . .
C33 C34 C35 C36 5(3) no . . . .
C34 C35 C36 C19 -3(3) no . . . .
As3 C37 C38 C39 0.9(13) no . . . .
As3 C37 C38 C51 -175.2(8) no . . . .
As3 C37 C54 C53 174.8(8) no . . . .
C38 C37 C54 C53 1(2) no . . . .
C54 C37 C38 C39 176.0(11) no . . . .
C54 C37 C38 C51 0.0(19) no . . . .
C37 C38 C39 C40 -2.9(16) no . . . .
C37 C38 C39 C50 179.1(11) no . . . .
C37 C38 C51 C52 -0.9(19) no . . . .
C39 C38 C51 C52 -176.6(11) no . . . .
C51 C38 C39 C40 172.9(12) no . . . .
C51 C38 C39 C50 -5(2) no . . . .
C38 C39 C40 As3 3.3(14) no . . . .
C38 C39 C40 C47 -178.0(10) no . . . .
C38 C39 C50 C49 -179.6(11) no . . . .
C40 C39 C50 C49 2.4(19) no . . . .
C50 C39 C40 As3 -178.5(10) no . . . .
C50 C39 C40 C47 0.2(19) no . . . .
As3 C40 C47 C48 176.4(8) no . . . .
C39 C40 C47 C48 -2.0(19) no . . . .
As3 C41 C42 F11 -2.3(18) no . . . .
As3 C41 C42 C43 173.8(8) no . . . .
As3 C41 C46 F15 2.2(15) no . . . .
As3 C41 C46 C45 -174.2(7) no . . . .
C42 C41 C46 F15 -179.4(10) no . . . .
C42 C41 C46 C45 4.2(17) no . . . .
C46 C41 C42 F11 179.5(10) no . . . .
C46 C41 C42 C43 -4.4(18) no . . . .
F11 C42 C43 F12 -4.0(18) no . . . .
F11 C42 C43 C44 -179.6(10) no . . . .
C41 C42 C43 F12 179.7(11) no . . . .
C41 C42 C43 C44 4(2) no . . . .
F12 C43 C44 F13 3(2) no . . . .
F12 C43 C44 C45 -179.0(11) no . . . .
C42 C43 C44 F13 178.3(11) no . . . .
C42 C43 C44 C45 -3(2) no . . . .
F13 C44 C45 F14 -1(2) no . . . .
F13 C44 C45 C46 -178.3(11) no . . . .
C43 C44 C45 F14 -178.8(11) no . . . .
C43 C44 C45 C46 3(2) no . . . .
F14 C45 C46 F15 1.9(18) no . . . .
F14 C45 C46 C41 178.3(10) no . . . .
C44 C45 C46 F15 179.7(11) no . . . .
C44 C45 C46 C41 -3.9(19) no . . . .
C40 C47 C48 C49 1(2) no . . . .
C47 C48 C49 C50 2(2) no . . . .
C48 C49 C50 C39 -3(2) no . . . .
C38 C51 C52 C53 1(2) no . . . .
C51 C52 C53 C54 -1(3) no . . . .
C52 C53 C54 C37 -0(2) no . . . .
As4 C55 C56 C57 3.7(12) no . . . .
As4 C55 C56 C69 -177.5(8) no . . . .
As4 C55 C72 C71 -179.7(7) no . . . .
C56 C55 C72 C71 5.1(18) no . . . .
C72 C55 C56 C57 179.8(10) no . . . .
C72 C55 C56 C69 -1.4(18) no . . . .
C55 C56 C57 C58 -1.0(16) no . . . .
C55 C56 C57 C68 -176.0(11) no . . . .
C55 C56 C69 C70 -4(2) no . . . .
C57 C56 C69 C70 175.2(11) no . . . .
C69 C56 C57 C58 -179.8(12) no . . . .
C69 C56 C57 C68 5(2) no . . . .
C56 C57 C58 As4 -2.2(14) no . . . .
C56 C57 C58 C65 -175.1(10) no . . . .
C56 C57 C68 C67 179.8(12) no . . . .
C58 C57 C68 C67 5(2) no . . . .
C68 C57 C58 As4 173.3(10) no . . . .
C68 C57 C58 C65 0.4(18) no . . . .
As4 C58 C65 C66 -174.1(7) no . . . .
C57 C58 C65 C66 -2.4(19) no . . . .
As4 C59 C60 F16 1.4(18) no . . . .
As4 C59 C60 C61 -178.6(9) no . . . .
As4 C59 C64 F20 -0(2) no . . . .
As4 C59 C64 C63 -178.2(8) no . . . .
C60 C59 C64 F20 -178.3(12) no . . . .
C60 C59 C64 C63 4(2) no . . . .
C64 C59 C60 F16 179.7(12) no . . . .
C64 C59 C60 C61 -0(2) no . . . .
F16 C60 C61 F17 1(2) no . . . .
F16 C60 C61 C62 177.5(13) no . . . .
C59 C60 C61 F17 -178.9(14) no . . . .
C59 C60 C61 C62 -3(3) no . . . .
F17 C61 C62 F18 -4(3) no . . . .
F17 C61 C62 C63 178.2(15) no . . . .
C60 C61 C62 F18 179.1(15) no . . . .
C60 C61 C62 C63 2(3) no . . . .
F18 C62 C63 F19 0(3) no . . . .
F18 C62 C63 C64 -176.0(14) no . . . .
C61 C62 C63 F19 177.5(17) no . . . .
C61 C62 C63 C64 2(3) no . . . .
F19 C63 C64 F20 1(2) no . . . .
F19 C63 C64 C59 179.5(13) no . . . .
C62 C63 C64 F20 177.5(15) no . . . .
C62 C63 C64 C59 -4(3) no . . . .
C58 C65 C66 C67 -0(2) no . . . .
C65 C66 C67 C68 5(3) no . . . .
C66 C67 C68 C57 -8(3) no . . . .
C56 C69 C70 C71 5(2) no . . . .
C69 C70 C71 C72 -1(2) no . . . .
C70 C71 C72 C55 -4(2) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pt1 F5 3.579(12) no . .
I1 C5 3.527(14) no . .
As1 F1 3.208(7) no . .
As1 F5 2.968(11) no . .
As2 F6 3.265(10) no . .
As2 F10 2.973(9) no . .
As3 F11 3.240(10) no . .
As3 F15 3.005(9) no . .
As4 F16 2.966(11) no . .
As4 F20 3.208(8) no . .
F1 F2 2.690(15) no . .
F1 C1 2.853(15) no . .
F1 C10 3.592(17) no . .
F1 C18 2.902(19) no . .
F2 F3 2.791(16) no . .
F3 F4 2.696(13) no . .
F4 F5 2.682(16) no . .
F4 C7 3.60(2) no . .
F5 C4 3.459(16) no . .
F5 C6 3.495(14) no . .
F5 C8 3.434(17) no . .
F5 C11 3.269(18) no . .
F6 F7 2.688(16) no . .
F6 C19 2.937(17) no . .
F6 C26 3.60(2) no . .
F6 C36 3.23(2) no . .
F7 F8 2.677(17) no . .
F8 F9 2.711(14) no . .
F8 C24 3.60(2) no . .
F9 F10 2.677(13) no . .
F10 C22 3.462(13) no . .
F10 C24 3.563(17) no . .
F10 C26 3.575(19) no . .
F10 C29 3.297(11) no . .
F11 F12 2.662(14) no . .
F11 C37 2.883(14) no . .
F11 C44 3.577(19) no . .
F11 C46 3.598(18) no . .
F11 C54 3.097(19) no . .
F12 F13 2.658(16) no . .
F12 C45 3.550(19) no . .
F13 F14 2.695(14) no . .
F13 C42 3.549(19) no . .
F13 C46 3.580(15) no . .
F14 F15 2.691(13) no . .
F14 C43 3.54(2) no . .
F15 C40 3.509(13) no . .
F15 C42 3.545(17) no . .
F15 C44 3.579(16) no . .
F15 C47 3.343(12) no . .
F16 F17 2.714(12) no . .
F16 C55 3.477(18) no . .
F16 C62 3.58(2) no . .
F16 C64 3.56(2) no . .
F16 C72 3.37(2) no . .
F17 F18 2.70(2) no . .
F17 C63 3.52(3) no . .
F18 F19 2.707(19) no . .
F19 F20 2.707(11) no . .
F19 C61 3.59(3) no . .
F20 C58 2.922(12) no . .
F20 C60 3.56(2) no . .
F20 C65 3.060(16) no . .
C1 C6 3.39(2) no . .
C1 C16 2.69(2) no . .
C2 C13 3.50(3) no . .
C2 C17 2.79(2) no . .
C3 C12 2.71(2) no . .
C4 C10 3.558(19) no . .
C4 C13 2.64(3) no . .
C5 C8 2.74(2) no . .
C6 C9 2.76(2) no . .
C7 C10 2.736(17) no . .
C11 C14 2.85(3) no . .
C14 C15 3.00(3) no . .
C15 C18 2.74(2) no . .
C19 C24 3.43(2) no . .
C19 C34 2.72(3) no . .
C20 C35 2.85(3) no . .
C21 C30 2.74(2) no . .
C22 C28 3.502(15) no . .
C22 C31 2.709(18) no . .
C23 C26 2.81(2) no . .
C23 C29 3.577(13) no . .
C24 C27 2.75(2) no . .
C25 C28 2.78(2) no . .
C29 C32 2.80(2) no . .
C32 C33 3.05(3) no . .
C33 C36 2.919(18) no . .
C37 C42 3.435(19) no . .
C37 C52 2.70(2) no . .
C38 C53 2.85(3) no . .
C39 C48 2.81(2) no . .
C40 C46 3.578(14) no . .
C40 C49 2.734(18) no . .
C41 C44 2.795(18) no . .
C42 C45 2.67(2) no . .
C43 C46 2.72(2) no . .
C47 C50 2.823(18) no . .
C50 C51 3.10(3) no . .
C51 C54 2.862(18) no . .
C55 C60 3.595(17) no . .
C55 C70 2.76(2) no . .
C56 C71 2.75(2) no . .
C57 C66 2.84(3) no . .
C58 C64 3.457(15) no . .
C58 C67 2.74(3) no . .
C59 C62 2.799(17) no . .
C60 C63 2.70(2) no . .
C61 C64 2.74(3) no . .
C65 C68 2.80(2) no . .
C68 C69 3.03(3) no . .
C69 C72 2.78(3) no . .
I1 F19 3.539(11) no . .
Cl1 F11 3.488(19) no . 1_565
Cl2 F7 3.282(14) no . .
Cl2 F8 3.169(12) no . 2_666
Cl2 F18 3.518(18) no . .
Cl2 F19 3.287(18) no . 2_666
Cl2 F20 3.271(17) no . 2_666
Cl2 C26 3.530(15) no . 2_666
F1 F13 3.301(14) no . 2_756
F1 C66 3.42(2) no . 2_656
F1 C67 3.40(2) no . 2_656
F2 F12 3.250(16) no . .
F2 F13 3.451(17) no . .
F2 C42 3.172(14) no . .
F2 C43 2.847(17) no . .
F2 C44 2.952(19) no . .
F2 C45 3.394(18) no . .
F3 F13 3.410(15) no . .
F3 F14 3.471(12) no . .
F3 C33 3.60(2) no . 2_766
F3 C34 3.35(3) no . 2_766
F3 C44 3.598(15) no . .
F3 C67 3.55(3) no . 1_655
F3 C68 3.36(3) no . 1_655
F4 F6 2.709(16) no . 2_766
F4 F18 2.861(14) no . 2_766
F4 C73 3.36(4) no . 2_766
F5 F17 3.473(12) no . 2_766
F5 F18 3.502(17) no . 2_766
F6 F4 2.709(16) no . 2_766
F6 F18 3.313(15) no . .
F7 Cl2 3.282(14) no . .
F7 F20 3.117(14) no . 2_666
F7 C55 3.583(17) no . 2_666
F7 C56 3.259(15) no . 2_666
F7 C57 3.324(16) no . 2_666
F7 C64 3.340(19) no . 2_666
F8 Cl2 3.169(12) no . 2_666
F8 C55 3.469(14) no . 2_666
F8 C59 3.261(16) no . 2_666
F8 C60 3.24(2) no . 2_666
F8 C61 3.49(2) no . 2_666
F8 C64 3.480(17) no . 2_666
F8 C72 3.334(15) no . 2_666
F9 C51 3.296(18) no . 2_656
F10 C29 3.587(15) no . 2_767
F10 C51 3.387(14) no . 2_656
F11 Cl1 3.488(19) no . 1_545
F11 C66 3.41(2) no . 2_656
F11 C73 3.15(4) no . 1_545
F12 F2 3.250(16) no . .
F12 C5 3.333(19) no . 2_756
F12 C6 3.26(2) no . 2_756
F12 C7 3.253(19) no . 2_756
F12 C8 3.27(2) no . 2_756
F12 C9 3.33(2) no . 2_756
F12 C10 3.38(2) no . 2_756
F13 F1 3.301(14) no . 2_756
F13 F2 3.451(17) no . .
F13 F3 3.410(15) no . .
F13 C2 3.283(19) no . 2_756
F13 C3 3.272(15) no . 2_756
F13 C6 3.556(18) no . 2_756
F13 C14 3.585(17) no . 2_756
F13 C67 3.424(18) no . 1_655
F13 C68 3.554(19) no . 1_655
F14 F3 3.471(12) no . .
F14 C14 3.42(2) no . 2_756
F14 C33 3.57(2) no . 2_766
F15 C33 3.499(15) no . 2_766
F15 C47 3.479(15) no . 2_655
F15 C48 3.533(19) no . 2_655
F16 C48 3.22(2) no . 2_655
F16 C49 3.50(2) no . 2_655
F17 F5 3.473(12) no . 2_766
F17 C35 3.38(2) no . 2_766
F18 Cl2 3.518(18) no . .
F18 F4 2.861(14) no . 2_766
F18 F5 3.502(17) no . 2_766
F18 F6 3.313(15) no . .
F19 I1 3.539(11) no . .
F19 Cl2 3.287(18) no . 2_666
F19 C24 3.332(13) no . .
F19 C25 3.273(18) no . .
F20 Cl2 3.271(17) no . 2_666
F20 F7 3.117(14) no . 2_666
F20 C53 3.44(2) no . 2_656
F20 C73 3.25(5) no . 2_666
C2 F13 3.283(19) no . 2_756
C3 F13 3.272(15) no . 2_756
C3 C44 3.48(2) no . 2_756
C5 F12 3.333(19) no . 2_756
C6 F12 3.26(2) no . 2_756
C6 F13 3.556(18) no . 2_756
C7 F12 3.253(19) no . 2_756
C8 F12 3.27(2) no . 2_756
C8 C34 3.54(3) no . 2_766
C8 C35 3.58(3) no . 2_766
C9 F12 3.33(2) no . 2_756
C10 F12 3.38(2) no . 2_756
C13 C44 3.598(19) no . 2_756
C13 C45 3.43(2) no . 2_756
C14 F13 3.585(17) no . 2_756
C14 F14 3.42(2) no . 2_756
C14 C44 3.41(2) no . 2_756
C14 C45 3.32(2) no . 2_756
C14 C71 3.34(3) no . 1_656
C14 C72 3.53(2) no . 1_656
C21 C49 3.54(2) no . 1_666
C24 F19 3.332(13) no . .
C24 C69 3.60(2) no . 2_666
C25 F19 3.273(18) no . .
C25 C56 3.49(2) no . 2_666
C25 C69 3.47(2) no . 2_666
C26 Cl2 3.530(15) no . 2_666
C26 C71 3.55(2) no . 2_666
C29 F10 3.587(15) no . 2_767
C31 C39 3.49(2) no . 1_666
C31 C50 3.51(2) no . 1_666
C32 C49 3.42(2) no . 1_666
C32 C50 3.35(2) no . 1_666
C33 F3 3.60(2) no . 2_766
C33 F14 3.57(2) no . 2_766
C33 F15 3.499(15) no . 2_766
C34 F3 3.35(3) no . 2_766
C34 C8 3.54(3) no . 2_766
C35 F17 3.38(2) no . 2_766
C35 C8 3.58(3) no . 2_766
C39 C31 3.49(2) no . 1_444
C42 F2 3.172(14) no . .
C43 F2 2.847(17) no . .
C44 F2 2.952(19) no . .
C44 F3 3.598(15) no . .
C44 C3 3.48(2) no . 2_756
C44 C13 3.598(19) no . 2_756
C44 C14 3.41(2) no . 2_756
C45 F2 3.394(18) no . .
C45 C13 3.43(2) no . 2_756
C45 C14 3.32(2) no . 2_756
C47 F15 3.479(15) no . 2_655
C48 F15 3.533(19) no . 2_655
C48 F16 3.22(2) no . 2_655
C49 F16 3.50(2) no . 2_655
C49 C21 3.54(2) no . 1_444
C49 C32 3.42(2) no . 1_444
C50 C31 3.51(2) no . 1_444
C50 C32 3.35(2) no . 1_444
C51 F9 3.296(18) no . 2_656
C51 F10 3.387(14) no . 2_656
C53 F20 3.44(2) no . 2_656
C55 F7 3.583(17) no . 2_666
C55 F8 3.469(14) no . 2_666
C56 F7 3.259(15) no . 2_666
C56 C25 3.49(2) no . 2_666
C57 F7 3.324(16) no . 2_666
C59 F8 3.261(16) no . 2_666
C60 F8 3.24(2) no . 2_666
C61 F8 3.49(2) no . 2_666
C64 F7 3.340(19) no . 2_666
C64 F8 3.480(17) no . 2_666
C66 F1 3.42(2) no . 2_656
C66 F11 3.41(2) no . 2_656
C67 F1 3.40(2) no . 2_656
C67 F3 3.55(3) no . 1_455
C67 F13 3.424(18) no . 1_455
C68 F3 3.36(3) no . 1_455
C68 F13 3.554(19) no . 1_455
C69 C24 3.60(2) no . 2_666
C69 C25 3.47(2) no . 2_666
C71 C14 3.34(3) no . 1_454
C71 C26 3.55(2) no . 2_666
C72 F8 3.334(15) no . 2_666
C72 C14 3.53(2) no . 1_454
C73 F4 3.36(4) no . 2_766
C73 F11 3.15(4) no . 1_565
C73 F20 3.25(5) no . 2_666
I1 H36 3.3047 no . .
I4 H54 3.2973 no . .
I4 H65 3.2286 no . .
As1 H11 3.1579 no . .
As1 H18 3.1355 no . .
As2 H29 3.1286 no . .
As2 H36 3.1409 no . .
As3 H47 3.1196 no . .
As3 H54 3.1212 no . .
As4 H65 3.0986 no . .
As4 H72 3.1136 no . .
F1 H18 2.8750 no . .
F5 H11 2.6521 no . .
F6 H36 3.2970 no . .
F10 H29 2.6846 no . .
F11 H54 3.1654 no . .
F15 H47 2.7277 no . .
F16 H72 2.7264 no . .
F20 H65 3.0499 no . .
C1 H15 3.1948 no . .
C1 H17 3.1582 no . .
C2 H14 2.6229 no . .
C2 H16 3.2655 no . .
C2 H18 3.2897 no . .
C3 H11 3.2680 no . .
C3 H13 3.0037 no . .
C3 H15 2.7415 no . .
C4 H12 3.2527 no . .
C4 H13 3.5723 no . .
C4 H14 3.2241 no . .
C10 H11 3.3551 no . .
C11 H13 3.2859 no . .
C12 H14 3.2331 no . .
C13 H11 3.3307 no . .
C14 H12 3.2015 no . .
C14 H15 2.7529 no . .
C15 H14 2.7260 no . .
C15 H17 3.1941 no . .
C16 H18 3.1660 no . .
C17 H15 3.1848 no . .
C18 H16 3.1625 no . .
C19 H33 3.3184 no . .
C19 H35 3.2560 no . .
C20 H32 2.7323 no . .
C20 H34 3.2294 no . .
C20 H36 3.3359 no . .
C21 H29 3.2464 no . .
C21 H31 3.2374 no . .
C21 H33 2.7832 no . .
C22 H30 3.1524 no . .
C22 H32 3.2371 no . .
C23 H29 3.5705 no . .
C28 H29 3.3123 no . .
C29 H31 3.1818 no . .
C30 H32 3.2619 no . .
C31 H29 3.1936 no . .
C32 H30 3.2536 no . .
C32 H33 2.8360 no . .
C33 H32 2.7963 no . .
C33 H35 3.3662 no . .
C34 H36 3.2517 no . .
C35 H33 3.3812 no . .
C36 H34 3.2162 no . .
C37 H51 3.3095 no . .
C37 H53 3.2561 no . .
C38 H50 2.7936 no . .
C38 H52 3.2030 no . .
C38 H54 3.3027 no . .
C39 H47 3.2730 no . .
C39 H49 3.2324 no . .
C39 H51 2.7684 no . .
C40 H48 3.2473 no . .
C40 H50 3.2733 no . .
C46 H47 3.4185 no . .
C47 H49 3.2349 no . .
C48 H50 3.2633 no . .
C49 H47 3.2434 no . .
C50 H48 3.2628 no . .
C50 H51 2.8697 no . .
C51 H50 2.8668 no . .
C51 H53 3.3382 no . .
C52 H54 3.2137 no . .
C53 H51 3.3397 no . .
C54 H52 3.1921 no . .
C55 H69 3.2660 no . .
C55 H71 3.1999 no . .
C56 H68 2.7409 no . .
C56 H70 3.2131 no . .
C56 H72 3.2197 no . .
C57 H65 3.2923 no . .
C57 H67 3.2539 no . .
C57 H69 2.6753 no . .
C58 H66 3.2624 no . .
C58 H68 3.2291 no . .
C60 H72 3.4401 no . .
C65 H67 3.2679 no . .
C66 H68 3.2259 no . .
C67 H65 3.2776 no . .
C68 H66 3.2295 no . .
C68 H69 2.7688 no . .
C69 H68 2.7830 no . .
C69 H71 3.2593 no . .
C70 H72 3.2364 no . .
C71 H69 3.2628 no . .
C72 H70 3.2360 no . .
H11 H12 2.4483 no . .
H12 H13 2.3654 no . .
H13 H14 2.0919 no . .
H14 H15 2.2163 no . .
H15 H16 2.3175 no . .
H16 H17 2.2397 no . .
H17 H18 2.2573 no . .
H29 H30 2.2415 no . .
H30 H31 2.2744 no . .
H31 H32 2.3785 no . .
H32 H33 2.3260 no . .
H33 H34 2.3516 no . .
H34 H35 2.3280 no . .
H35 H36 2.3225 no . .
H47 H48 2.3696 no . .
H48 H49 2.2839 no . .
H49 H50 2.3041 no . .
H50 H51 2.3758 no . .
H51 H52 2.3177 no . .
H52 H53 2.2986 no . .
H53 H54 2.3522 no . .
H54 H65 3.4758 no . .
H65 H66 2.3865 no . .
H66 H67 2.3237 no . .
H67 H68 2.2531 no . .
H68 H69 2.2557 no . .
H69 H70 2.3387 no . .
H70 H71 2.3210 no . .
H71 H72 2.3101 no . .
Pt2 H17 3.5675 no . 2_656
I1 H35 3.3618 no . 2_766
I1 H52 3.2684 no . 2_656
I2 H29 3.5754 no . 2_767
I2 H50 3.5676 no . 1_666
I2 H71 3.5515 no . 1_656
I3 H13 3.2433 no . 1_454
I3 H14 3.3057 no . 1_454
I3 H16 3.2924 no . 2_656
I3 H31 3.5217 no . 1_444
I3 H47 3.4845 no . 2_655
I4 H34 3.3252 no . 2_766
Cl1 H11 3.0193 no . 2_766
F1 H66 3.1343 no . 2_656
F1 H67 3.1628 no . 2_656
F2 H34 3.4778 no . 2_766
F2 H66 3.5695 no . 2_656
F3 H34 3.4447 no . 2_766
F3 H67 3.0692 no . 1_655
F3 H68 2.7477 no . 1_655
F4 H73A 2.5470 no . 2_766
F6 H69 3.5893 no . 2_666
F7 H73A 3.3298 no . .
F8 H72 3.4747 no . 2_666
F9 H50 3.4110 no . 2_656
F9 H51 2.5649 no . 2_656
F10 H29 3.1009 no . 2_767
F10 H30 3.4399 no . 2_767
F10 H51 2.6524 no . 2_656
F10 H52 3.2502 no . 2_656
F11 H66 2.8645 no . 2_656
F11 H73A 3.3086 no . 1_545
F11 H73B 2.7046 no . 1_545
F12 H67 3.2057 no . 2_656
F13 H67 2.9123 no . 1_655
F13 H68 3.0985 no . 1_655
F14 H14 3.0595 no . 2_756
F14 H15 3.5496 no . 2_756
F14 H32 3.0709 no . 2_766
F14 H33 3.0524 no . 2_766
F14 H68 3.4055 no . 1_655
F15 H32 3.3672 no . 2_766
F15 H33 2.6148 no . 2_766
F15 H47 3.1065 no . 2_655
F15 H48 3.2186 no . 2_655
F16 H48 2.5123 no . 2_655
F16 H49 3.0542 no . 2_655
F17 H35 3.4824 no . 2_766
F17 H49 3.4944 no . 2_655
F19 H52 3.2661 no . 2_656
F20 H53 2.8861 no . 2_656
F20 H73B 2.7642 no . 2_666
C1 H30 3.3271 no . 2_767
C3 H71 3.0986 no . 1_656
C4 H71 3.4901 no . 1_656
C7 H34 3.4541 no . 2_766
C8 H34 3.4703 no . 2_766
C9 H35 3.5824 no . 2_766
C9 H73A 3.2621 no . 2_766
C13 H71 3.3587 no . 1_656
C13 H72 3.1167 no . 1_656
C14 H71 3.0320 no . 1_656
C14 H72 3.3345 no . 1_656
C16 H31 3.0578 no . 2_767
C17 H30 3.5005 no . 2_767
C17 H31 2.8305 no . 2_767
C18 H30 3.1475 no . 2_767
C18 H31 3.4024 no . 2_767
C20 H49 3.4449 no . 1_666
C21 H49 3.5039 no . 1_666
C21 H70 3.4668 no . 2_666
C22 H70 3.1849 no . 2_666
C27 H51 3.0947 no . 2_656
C27 H52 3.4292 no . 2_656
C28 H51 3.1429 no . 2_656
C28 H52 3.1963 no . 2_656
C29 H70 2.9370 no . 2_666
C30 H51 3.4919 no . 1_666
C30 H70 2.8750 no . 2_666
C31 H70 3.1129 no . 2_666
C32 H50 3.5900 no . 1_666
C32 H70 3.4507 no . 2_666
C33 H48 3.3427 no . 1_666
C33 H49 3.4127 no . 1_666
C37 H17 3.3980 no . 2_656
C38 H31 3.5128 no . 1_444
C39 H12 3.4269 no . 2_756
C39 H31 3.4379 no . 1_444
C45 H13 3.4010 no . 2_756
C45 H14 3.3218 no . 2_756
C45 H33 3.4536 no . 2_766
C46 H13 3.3502 no . 2_756
C46 H33 3.2468 no . 2_766
C47 H13 3.1442 no . 2_756
C47 H32 3.4730 no . 1_444
C47 H47 3.4908 no . 2_655
C48 H13 3.3148 no . 2_756
C48 H32 3.3350 no . 1_444
C48 H33 3.0596 no . 1_444
C49 H12 3.4504 no . 2_756
C49 H32 3.3689 no . 1_444
C49 H33 3.3868 no . 1_444
C50 H12 3.3698 no . 2_756
C50 H32 3.5353 no . 1_444
C51 H30 3.5137 no . 1_444
C52 H18 3.1942 no . 2_656
C52 H73B 3.4571 no . 1_545
C53 H18 3.0306 no . 2_656
C53 H73B 3.1974 no . 1_545
C54 H17 3.3073 no . 2_656
C54 H18 3.5348 no . 2_656
C54 H73B 3.4304 no . 1_545
C56 H16 3.2731 no . 2_656
C57 H16 3.2451 no . 2_656
C61 H35 3.5067 no . 2_766
C65 H73B 3.5470 no . 2_666
C66 H73B 3.3859 no . 2_666
C67 H73A 3.4705 no . 2_666
C71 H14 3.2953 no . 1_454
C72 H13 3.5691 no . 1_454
C72 H14 3.3732 no . 1_454
H11 Cl1 3.0193 no . 2_766
H12 C39 3.4269 no . 2_756
H12 C49 3.4504 no . 2_756
H12 C50 3.3698 no . 2_756
H13 I3 3.2433 no . 1_656
H13 C45 3.4010 no . 2_756
H13 C46 3.3502 no . 2_756
H13 C47 3.1442 no . 2_756
H13 C48 3.3148 no . 2_756
H13 C72 3.5691 no . 1_656
H13 H47 3.2002 no . 2_756
H13 H48 3.4618 no . 2_756
H13 H72 2.9711 no . 1_656
H14 I3 3.3057 no . 1_656
H14 F14 3.0595 no . 2_756
H14 C45 3.3218 no . 2_756
H14 C71 3.2953 no . 1_656
H14 C72 3.3732 no . 1_656
H14 H71 3.2396 no . 1_656
H14 H72 3.3202 no . 1_656
H15 F14 3.5496 no . 2_756
H16 I3 3.2924 no . 2_656
H16 C56 3.2731 no . 2_656
H16 C57 3.2451 no . 2_656
H16 H31 3.2180 no . 2_767
H17 Pt2 3.5675 no . 2_656
H17 C37 3.3980 no . 2_656
H17 C54 3.3073 no . 2_656
H17 H31 2.8073 no . 2_767
H17 H54 3.4699 no . 2_656
H18 C52 3.1942 no . 2_656
H18 C53 3.0306 no . 2_656
H18 C54 3.5348 no . 2_656
H18 H30 3.2944 no . 2_767
H18 H52 3.3717 no . 2_656
H18 H53 3.1260 no . 2_656
H29 I2 3.5754 no . 2_767
H29 F10 3.1009 no . 2_767
H29 H29 2.9968 no . 2_767
H29 H70 3.3435 no . 2_666
H30 F10 3.4399 no . 2_767
H30 C1 3.3271 no . 2_767
H30 C17 3.5005 no . 2_767
H30 C18 3.1475 no . 2_767
H30 C51 3.5137 no . 1_666
H30 H18 3.2944 no . 2_767
H30 H51 3.3338 no . 1_666
H30 H70 3.2333 no . 2_666
H31 I3 3.5217 no . 1_666
H31 C16 3.0578 no . 2_767
H31 C17 2.8305 no . 2_767
H31 C18 3.4024 no . 2_767
H31 C38 3.5128 no . 1_666
H31 C39 3.4379 no . 1_666
H31 H16 3.2180 no . 2_767
H31 H17 2.8073 no . 2_767
H31 H70 3.5611 no . 2_666
H32 F14 3.0709 no . 2_766
H32 F15 3.3672 no . 2_766
H32 C47 3.4730 no . 1_666
H32 C48 3.3350 no . 1_666
H32 C49 3.3689 no . 1_666
H32 C50 3.5353 no . 1_666
H33 F14 3.0524 no . 2_766
H33 F15 2.6148 no . 2_766
H33 C45 3.4536 no . 2_766
H33 C46 3.2468 no . 2_766
H33 C48 3.0596 no . 1_666
H33 C49 3.3868 no . 1_666
H33 H48 2.8089 no . 1_666
H33 H49 3.3795 no . 1_666
H34 I4 3.3252 no . 2_766
H34 F2 3.4778 no . 2_766
H34 F3 3.4447 no . 2_766
H34 C7 3.4541 no . 2_766
H34 C8 3.4703 no . 2_766
H35 I1 3.3618 no . 2_766
H35 F17 3.4824 no . 2_766
H35 C9 3.5824 no . 2_766
H35 C61 3.5067 no . 2_766
H47 I3 3.4845 no . 2_655
H47 F15 3.1065 no . 2_655
H47 C47 3.4908 no . 2_655
H47 H13 3.2002 no . 2_756
H47 H47 2.6208 no . 2_655
H48 F15 3.2186 no . 2_655
H48 F16 2.5123 no . 2_655
H48 C33 3.3427 no . 1_444
H48 H13 3.4618 no . 2_756
H48 H33 2.8089 no . 1_444
H49 F16 3.0542 no . 2_655
H49 F17 3.4944 no . 2_655
H49 C20 3.4449 no . 1_444
H49 C21 3.5039 no . 1_444
H49 C33 3.4127 no . 1_444
H49 H33 3.3795 no . 1_444
H50 I2 3.5676 no . 1_444
H50 F9 3.4110 no . 2_656
H50 C32 3.5900 no . 1_444
H51 F9 2.5649 no . 2_656
H51 F10 2.6524 no . 2_656
H51 C27 3.0947 no . 2_656
H51 C28 3.1429 no . 2_656
H51 C30 3.4919 no . 1_444
H51 H30 3.3338 no . 1_444
H52 I1 3.2684 no . 2_656
H52 F10 3.2502 no . 2_656
H52 F19 3.2661 no . 2_656
H52 C27 3.4292 no . 2_656
H52 C28 3.1963 no . 2_656
H52 H18 3.3717 no . 2_656
H53 F20 2.8861 no . 2_656
H53 H18 3.1260 no . 2_656
H53 H65 3.1477 no . 2_656
H53 H73B 3.3875 no . 1_545
H54 H17 3.4699 no . 2_656
H54 H65 3.1748 no . 2_656
H54 H66 3.1719 no . 2_656
H65 H53 3.1477 no . 2_656
H65 H54 3.1748 no . 2_656
H66 F1 3.1343 no . 2_656
H66 F2 3.5695 no . 2_656
H66 F11 2.8645 no . 2_656
H66 H54 3.1719 no . 2_656
H66 H73B 3.5186 no . 2_666
H67 F1 3.1628 no . 2_656
H67 F3 3.0692 no . 1_455
H67 F12 3.2057 no . 2_656
H67 F13 2.9123 no . 1_455
H67 H73A 3.5726 no . 2_666
H68 F3 2.7477 no . 1_455
H68 F13 3.0985 no . 1_455
H68 F14 3.4055 no . 1_455
H69 F6 3.5893 no . 2_666
H70 C21 3.4668 no . 2_666
H70 C22 3.1849 no . 2_666
H70 C29 2.9370 no . 2_666
H70 C30 2.8750 no . 2_666
H70 C31 3.1129 no . 2_666
H70 C32 3.4507 no . 2_666
H70 H29 3.3435 no . 2_666
H70 H30 3.2333 no . 2_666
H70 H31 3.5611 no . 2_666
H71 I2 3.5515 no . 1_454
H71 C3 3.0986 no . 1_454
H71 C4 3.4901 no . 1_454
H71 C13 3.3587 no . 1_454
H71 C14 3.0320 no . 1_454
H71 H14 3.2396 no . 1_454
H72 F8 3.4747 no . 2_666
H72 C13 3.1167 no . 1_454
H72 C14 3.3345 no . 1_454
H72 H13 2.9711 no . 1_454
H72 H14 3.3202 no . 1_454
H73A F4 2.5470 no . 2_766
H73A F7 3.3298 no . .
H73A F11 3.3086 no . 1_565
H73A C9 3.2621 no . 2_766
H73A C67 3.4705 no . 2_666
H73A H67 3.5726 no . 2_666
H73B F11 2.7046 no . 1_565
H73B F20 2.7642 no . 2_666
H73B C52 3.4571 no . 1_565
H73B C53 3.1974 no . 1_565
H73B C54 3.4304 no . 1_565
H73B C65 3.5470 no . 2_666
H73B C66 3.3859 no . 2_666
H73B H53 3.3875 no . 1_565
H73B H66 3.5186 no . 2_666

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



