# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_test20191216
_database_code_depnum_ccdc_archive 'CCDC 2048739'
loop_
_audit_author_name
_audit_author_address
'Takanori Shibata'
;Waseda Uniniversity
Japan
;
_audit_update_record             
;
2020-12-07 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C20 H18 Cl2 Pt'
_chemical_formula_moiety         'C20 H18 Cl2 Pt'
_chemical_formula_weight         524.36
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.4227(4)
_cell_length_b                   10.1502(4)
_cell_length_c                   16.9847(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.762(7)
_cell_angle_gamma                90.0000
_cell_volume                     1745.27(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18792
_cell_measurement_theta_min      4.36
_cell_measurement_theta_max      68.31
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       C20H18Cl2Pt
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000.00
_exptl_absorpt_coefficient_mu    17.233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.024
_exptl_absorpt_correction_T_max  0.178

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            19584
_diffrn_reflns_av_R_equivalents  0.2229
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_min         4.367
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6275
_reflns_number_gt                5718
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.848
_reflns_Friedel_fraction_max     0.958
_reflns_Friedel_fraction_full    0.960

#==============================================================================
# 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).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0979
_refine_ls_wR_factor_ref         0.2579
_refine_ls_wR_factor_gt          0.2492
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6275
_refine_ls_number_parameters     409
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1524P)²] 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          0.000
_refine_diff_density_max         7.03
_refine_diff_density_min         -4.66
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2092 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(2)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.3639 0.7018
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -4.5932 6.9264
;
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)
;

#==============================================================================
# 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_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.79700(10) 0.37506(10) 0.54521(6) 0.0278(4) Uani 1 1 d . . . . .
Pt2 Pt 0.71325(10) 0.64599(11) 0.03439(6) 0.0287(4) Uani 1 1 d . . . . .
Cl3 Cl 0.7214(7) 0.5143(8) 0.6323(4) 0.0358(15) Uani 1 1 d . . . . .
Cl4 Cl 0.5446(7) 0.6083(8) 0.0971(4) 0.0378(16) Uani 1 1 d . . . . .
Cl5 Cl 0.8570(8) 0.5188(9) 0.1268(4) 0.0426(18) Uani 1 1 d . . . . .
Cl6 Cl 1.0148(7) 0.4178(8) 0.6069(4) 0.0377(16) Uani 1 1 d . . . . .
C1 C 0.829(2) 0.655(2) -0.0560(13) 0.019(5) Uani 1 1 d . . . . .
H1 H 0.8940 0.5847 -0.0595 0.023 Uiso 1 1 calc R U . . .
C2 C 0.636(3) 0.082(3) 0.3964(17) 0.034(7) Uani 1 1 d . . . . .
H2A H 0.6961 0.0204 0.3777 0.040 Uiso 1 1 calc R U . . .
H2B H 0.5523 0.0360 0.3958 0.040 Uiso 1 1 calc R U . . .
C3 C 0.833(3) 0.200(3) 0.4821(16) 0.033(7) Uani 1 1 d . . . . .
H3 H 0.9183 0.1507 0.4986 0.039 Uiso 1 1 calc R U . . .
C4 C 0.326(3) 0.232(4) 0.595(2) 0.053(10) Uani 1 1 d . . . . .
H4 H 0.2329 0.2443 0.5774 0.063 Uiso 1 1 calc R U . . .
C5 C 0.819(2) 0.312(3) 0.4283(13) 0.021(5) Uani 1 1 d . . . . .
C6 C 0.932(3) 0.357(3) 0.3926(15) 0.031(6) Uani 1 1 d . . . . .
C7 C 0.701(3) 0.133(3) 0.4837(17) 0.036(7) Uani 1 1 d . . . . .
H7 H 0.7137 0.0606 0.5245 0.043 Uiso 1 1 calc R U . . .
C8 C 0.765(3) 0.926(3) -0.1168(16) 0.036(7) Uani 1 1 d . . . . .
H8A H 0.6975 0.9952 -0.1340 0.043 Uiso 1 1 calc R U . . .
H8B H 0.8527 0.9621 -0.1178 0.043 Uiso 1 1 calc R U . . .
C9 C 0.211(3) 0.564(3) -0.1934(17) 0.036(7) Uani 1 1 d . . . . .
H9 H 0.1262 0.5322 -0.2205 0.043 Uiso 1 1 calc R U . . .
C10 C 0.462(2) 0.659(3) -0.1181(13) 0.028(6) Uani 1 1 d . . . . .
C11 C 0.358(3) 0.739(4) -0.1300(16) 0.037(7) Uani 1 1 d . . . . .
H11 H 0.3711 0.8280 -0.1131 0.044 Uiso 1 1 calc R U . . .
C12 C 0.764(3) 0.873(4) -0.0301(16) 0.036(7) Uani 1 1 d . . . . .
H12 H 0.7825 0.9465 0.0103 0.043 Uiso 1 1 calc R U . . .
C13 C 0.617(3) 0.347(4) 0.4515(15) 0.040(8) Uani 1 1 d . . . . .
H13 H 0.5449 0.4145 0.4467 0.048 Uiso 1 1 calc R U . . .
C14 C 0.599(3) 0.706(3) -0.0856(15) 0.032(5) Uani 1 1 d . . . . .
C15 C 1.104(3) 0.767(3) 0.0288(19) 0.044(8) Uani 1 1 d . . . . .
H15 H 1.1019 0.7438 -0.0257 0.052 Uiso 1 1 calc R U . . .
C16 C 0.228(3) 0.695(3) -0.1674(17) 0.036(7) Uani 1 1 d . . . . .
H16 H 0.1545 0.7534 -0.1744 0.043 Uiso 1 1 calc R U . . .
C17 C 1.233(4) 0.831(5) 0.157(3) 0.069(14) Uani 1 1 d . . . . .
H17 H 1.3173 0.8486 0.1914 0.083 Uiso 1 1 calc R U . . .
C18 C 0.633(3) 0.815(3) -0.0331(15) 0.027(6) Uani 1 1 d . . . . .
H18 H 0.5623 0.8681 -0.0169 0.032 Uiso 1 1 calc R U . . .
C19 C 0.317(3) 0.482(4) -0.1793(19) 0.045(8) Uani 1 1 d . . . . .
H19 H 0.3044 0.3924 -0.1954 0.054 Uiso 1 1 calc R U . . .
C20 C 0.867(3) 0.765(3) -0.0067(16) 0.032(5) Uani 1 1 d . . . . .
C21 C 0.405(3) 0.260(4) 0.541(2) 0.046(8) Uani 1 1 d . . . . .
H21 H 0.3693 0.2981 0.4897 0.055 Uiso 1 1 calc R U . . .
C22 C 1.032(3) 0.285(3) 0.386(2) 0.043(8) Uani 1 1 d . . . . .
H22 H 1.0399 0.1971 0.4058 0.051 Uiso 1 1 calc R U . . .
C23 C 1.016(3) 0.540(4) 0.329(2) 0.046(8) Uani 1 1 d . . . . .
H23 H 1.0134 0.6282 0.3105 0.055 Uiso 1 1 calc R U . . .
C24 C 1.118(3) 0.856(4) 0.1839(19) 0.047(9) Uani 1 1 d . . . . .
H24 H 1.1215 0.8871 0.2371 0.056 Uiso 1 1 calc R U . . .
C25 C 0.537(2) 0.229(2) 0.5656(15) 0.020(5) Uani 1 1 d . . . . .
C26 C 0.510(3) 0.165(4) 0.6976(19) 0.044(8) Uani 1 1 d . . . . .
H26 H 0.5478 0.1383 0.7517 0.053 Uiso 1 1 calc R U . . .
C27 C 0.733(3) 0.805(4) -0.1719(16) 0.037(8) Uani 1 1 d . . . . .
H27A H 0.6536 0.8240 -0.2155 0.044 Uiso 1 1 calc R U . . .
H27B H 0.8074 0.7892 -0.1978 0.044 Uiso 1 1 calc R U . . .
C28 C 1.111(4) 0.458(4) 0.3211(19) 0.050(10) Uani 1 1 d . . . . .
H28 H 1.1748 0.4878 0.2930 0.060 Uiso 1 1 calc R U . . .
C29 C 0.610(3) 0.205(4) 0.3409(16) 0.040(8) Uani 1 1 d . . . . .
H29A H 0.5135 0.2211 0.3239 0.048 Uiso 1 1 calc R U . . .
H29B H 0.6419 0.1880 0.2914 0.048 Uiso 1 1 calc R U . . .
C30 C 1.000(3) 0.834(4) 0.1291(16) 0.046(10) Uani 1 1 d . . . . .
H30 H 0.9209 0.8521 0.1456 0.055 Uiso 1 1 calc R U . . .
C31 C 1.122(3) 0.335(3) 0.351(2) 0.048(9) Uani 1 1 d . . . . .
H31 H 1.1958 0.2831 0.3477 0.058 Uiso 1 1 calc R U . . .
C32 C 0.596(3) 0.181(4) 0.6422(17) 0.042(8) Uani 1 1 d . . . . .
H32 H 0.6875 0.1588 0.6575 0.051 Uiso 1 1 calc R U . . .
C33 C 0.920(3) 0.489(4) 0.3661(18) 0.043(8) Uani 1 1 d . . . . .
H33 H 0.8490 0.5426 0.3732 0.051 Uiso 1 1 calc R U . . .
C34 C 0.445(3) 0.525(3) -0.1419(17) 0.032(6) Uani 1 1 d . . . . .
H34 H 0.5183 0.4669 -0.1329 0.039 Uiso 1 1 calc R U . . .
C35 C 0.989(3) 0.785(4) 0.0489(19) 0.041(8) Uani 1 1 d . . . . .
C36 C 1.222(3) 0.779(4) 0.080(2) 0.044(8) Uani 1 1 d . . . . .
H36 H 1.2987 0.7511 0.0642 0.053 Uiso 1 1 calc R U . . .
C37 C 0.380(3) 0.187(4) 0.675(2) 0.044(8) Uani 1 1 d . . . . .
H37 H 0.3254 0.1721 0.7122 0.053 Uiso 1 1 calc R U . . .
C38 C 0.624(2) 0.249(3) 0.5084(15) 0.028(6) Uani 1 1 d . . . . .
C39 C 0.679(3) 0.332(3) 0.3832(16) 0.035(7) Uani 1 1 d . . . . .
H39 H 0.6667 0.4103 0.3466 0.042 Uiso 1 1 calc R U . . .
C40 C 0.710(3) 0.683(4) -0.1288(16) 0.042(9) Uani 1 1 d . . . . .
H40 H 0.6904 0.6064 -0.1665 0.051 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

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

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C5 2.15(2) . ?
Pt1 C3 2.16(3) . ?
Pt1 C13 2.17(2) . ?
Pt1 C38 2.17(3) . ?
Pt1 Cl6 2.304(7) . ?
Pt1 Cl3 2.315(7) . ?
Pt2 C18 2.12(3) . ?
Pt2 C1 2.17(2) . ?
Pt2 C14 2.19(3) . ?
Pt2 C20 2.25(3) . ?
Pt2 Cl5 2.292(7) . ?
Pt2 Cl4 2.294(7) . ?
C1 C20 1.40(3) . ?
C1 C40 1.56(3) . ?
C1 H1 1.0000 . ?
C2 C29 1.55(5) . ?
C2 C7 1.57(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C5 1.45(4) . ?
C3 C7 1.53(4) . ?
C3 H3 1.0000 . ?
C4 C21 1.40(5) . ?
C4 C37 1.43(5) . ?
C4 H4 0.9500 . ?
C5 C39 1.49(4) . ?
C5 C6 1.52(3) . ?
C6 C22 1.30(4) . ?
C6 C33 1.41(5) . ?
C7 C38 1.53(4) . ?
C7 H7 1.0000 . ?
C8 C27 1.53(4) . ?
C8 C12 1.57(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C19 1.36(5) . ?
C9 C16 1.40(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.33(4) . ?
C10 C34 1.41(4) . ?
C10 C14 1.48(3) . ?
C11 C16 1.43(4) . ?
C11 H11 0.9500 . ?
C12 C18 1.48(4) . ?
C12 C20 1.52(5) . ?
C12 H12 1.0000 . ?
C13 C38 1.38(4) . ?
C13 C39 1.47(4) . ?
C13 H13 1.0000 . ?
C14 C18 1.41(4) . ?
C14 C40 1.52(4) . ?
C15 C36 1.33(4) . ?
C15 C35 1.34(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C36 1.39(6) . ?
C17 C24 1.40(5) . ?
C17 H17 0.9500 . ?
C18 H18 1.0000 . ?
C19 C34 1.41(4) . ?
C19 H19 0.9500 . ?
C20 C35 1.41(4) . ?
C21 C25 1.38(4) . ?
C21 H21 0.9500 . ?
C22 C31 1.32(5) . ?
C22 H22 0.9500 . ?
C23 C28 1.32(5) . ?
C23 C33 1.40(4) . ?
C23 H23 0.9500 . ?
C24 C30 1.37(4) . ?
C24 H24 0.9500 . ?
C25 C32 1.39(4) . ?
C25 C38 1.49(3) . ?
C26 C37 1.34(5) . ?
C26 C32 1.46(4) . ?
C26 H26 0.9500 . ?
C27 C40 1.48(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C31 1.34(5) . ?
C28 H28 0.9500 . ?
C29 C39 1.56(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C35 1.43(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C39 H39 1.0000 . ?
C40 H40 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Pt1 C3 39.2(10) . . ?
C5 Pt1 C13 63.2(10) . . ?
C3 Pt1 C13 75.6(12) . . ?
C5 Pt1 C38 79.6(10) . . ?
C3 Pt1 C38 66.4(10) . . ?
C13 Pt1 C38 36.9(12) . . ?
C5 Pt1 Cl6 99.6(7) . . ?
C3 Pt1 Cl6 96.5(7) . . ?
C13 Pt1 Cl6 160.9(8) . . ?
C38 Pt1 Cl6 154.1(8) . . ?
C5 Pt1 Cl3 154.1(7) . . ?
C3 Pt1 Cl3 161.3(9) . . ?
C13 Pt1 Cl3 100.4(9) . . ?
C38 Pt1 Cl3 99.1(7) . . ?
Cl6 Pt1 Cl3 92.5(3) . . ?
C18 Pt2 C1 78.3(10) . . ?
C18 Pt2 C14 38.3(11) . . ?
C1 Pt2 C14 66.3(10) . . ?
C18 Pt2 C20 67.4(11) . . ?
C1 Pt2 C20 36.8(9) . . ?
C14 Pt2 C20 80.3(10) . . ?
C18 Pt2 Cl5 159.3(7) . . ?
C1 Pt2 Cl5 97.3(7) . . ?
C14 Pt2 Cl5 156.4(9) . . ?
C20 Pt2 Cl5 96.8(8) . . ?
C18 Pt2 Cl4 97.9(8) . . ?
C1 Pt2 Cl4 162.3(6) . . ?
C14 Pt2 Cl4 99.9(8) . . ?
C20 Pt2 Cl4 156.2(9) . . ?
Cl5 Pt2 Cl4 92.1(3) . . ?
C20 C1 C40 113(2) . . ?
C20 C1 Pt2 74.6(14) . . ?
C40 C1 Pt2 95.6(17) . . ?
C20 C1 H1 120.7 . . ?
C40 C1 H1 120.7 . . ?
Pt2 C1 H1 120.7 . . ?
C29 C2 C7 106(2) . . ?
C29 C2 H2A 110.4 . . ?
C7 C2 H2A 110.4 . . ?
C29 C2 H2B 110.4 . . ?
C7 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C5 C3 C7 114(2) . . ?
C5 C3 Pt1 70.2(16) . . ?
C7 C3 Pt1 95(2) . . ?
C5 C3 H3 121.2 . . ?
C7 C3 H3 121.2 . . ?
Pt1 C3 H3 121.2 . . ?
C21 C4 C37 122(3) . . ?
C21 C4 H4 119.1 . . ?
C37 C4 H4 119.1 . . ?
C3 C5 C39 112(2) . . ?
C3 C5 C6 121(2) . . ?
C39 C5 C6 121(2) . . ?
C3 C5 Pt1 70.6(14) . . ?
C39 C5 Pt1 97.3(15) . . ?
C6 C5 Pt1 122.8(17) . . ?
C22 C6 C33 121(3) . . ?
C22 C6 C5 125(3) . . ?
C33 C6 C5 114(3) . . ?
C3 C7 C38 101(3) . . ?
C3 C7 C2 108(2) . . ?
C38 C7 C2 112(2) . . ?
C3 C7 H7 111.5 . . ?
C38 C7 H7 111.5 . . ?
C2 C7 H7 111.5 . . ?
C27 C8 C12 105(3) . . ?
C27 C8 H8A 110.8 . . ?
C12 C8 H8A 110.8 . . ?
C27 C8 H8B 110.8 . . ?
C12 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
C19 C9 C16 119(3) . . ?
C19 C9 H9 120.3 . . ?
C16 C9 H9 120.3 . . ?
C11 C10 C34 120(3) . . ?
C11 C10 C14 123(3) . . ?
C34 C10 C14 117(3) . . ?
C10 C11 C16 122(3) . . ?
C10 C11 H11 118.9 . . ?
C16 C11 H11 118.9 . . ?
C18 C12 C20 108(3) . . ?
C18 C12 C8 108(2) . . ?
C20 C12 C8 109(3) . . ?
C18 C12 H12 110.3 . . ?
C20 C12 H12 110.3 . . ?
C8 C12 H12 110.3 . . ?
C38 C13 C39 121(3) . . ?
C38 C13 Pt1 71.6(15) . . ?
C39 C13 Pt1 97.1(18) . . ?
C38 C13 H13 118.1 . . ?
C39 C13 H13 118.1 . . ?
Pt1 C13 H13 118.1 . . ?
C18 C14 C10 124(3) . . ?
C18 C14 C40 108(2) . . ?
C10 C14 C40 123(2) . . ?
C18 C14 Pt2 68.4(14) . . ?
C10 C14 Pt2 121(2) . . ?
C40 C14 Pt2 95.8(18) . . ?
C36 C15 C35 124(3) . . ?
C36 C15 H15 117.9 . . ?
C35 C15 H15 117.9 . . ?
C9 C16 C11 118(3) . . ?
C9 C16 H16 121.0 . . ?
C11 C16 H16 121.0 . . ?
C36 C17 C24 119(3) . . ?
C36 C17 H17 120.4 . . ?
C24 C17 H17 120.4 . . ?
C14 C18 C12 115(3) . . ?
C14 C18 Pt2 73.3(18) . . ?
C12 C18 Pt2 93.4(19) . . ?
C14 C18 H18 120.5 . . ?
C12 C18 H18 120.5 . . ?
Pt2 C18 H18 120.5 . . ?
C9 C19 C34 122(3) . . ?
C9 C19 H19 118.8 . . ?
C34 C19 H19 118.8 . . ?
C1 C20 C35 127(3) . . ?
C1 C20 C12 110(2) . . ?
C35 C20 C12 123(3) . . ?
C1 C20 Pt2 68.5(14) . . ?
C35 C20 Pt2 118(2) . . ?
C12 C20 Pt2 87.7(17) . . ?
C25 C21 C4 118(3) . . ?
C25 C21 H21 121.2 . . ?
C4 C21 H21 121.2 . . ?
C6 C22 C31 119(3) . . ?
C6 C22 H22 120.3 . . ?
C31 C22 H22 120.3 . . ?
C28 C23 C33 117(3) . . ?
C28 C23 H23 121.6 . . ?
C33 C23 H23 121.6 . . ?
C30 C24 C17 117(3) . . ?
C30 C24 H24 121.7 . . ?
C17 C24 H24 121.7 . . ?
C21 C25 C32 123(3) . . ?
C21 C25 C38 120(3) . . ?
C32 C25 C38 117(2) . . ?
C37 C26 C32 123(3) . . ?
C37 C26 H26 118.6 . . ?
C32 C26 H26 118.6 . . ?
C40 C27 C8 114(2) . . ?
C40 C27 H27A 108.8 . . ?
C8 C27 H27A 108.8 . . ?
C40 C27 H27B 108.8 . . ?
C8 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C23 C28 C31 122(3) . . ?
C23 C28 H28 118.8 . . ?
C31 C28 H28 118.8 . . ?
C2 C29 C39 113(2) . . ?
C2 C29 H29A 109.0 . . ?
C39 C29 H29A 109.0 . . ?
C2 C29 H29B 109.0 . . ?
C39 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C24 C30 C35 124(3) . . ?
C24 C30 H30 117.9 . . ?
C35 C30 H30 117.9 . . ?
C22 C31 C28 122(3) . . ?
C22 C31 H31 119.1 . . ?
C28 C31 H31 119.1 . . ?
C25 C32 C26 116(3) . . ?
C25 C32 H32 121.9 . . ?
C26 C32 H32 121.9 . . ?
C23 C33 C6 118(3) . . ?
C23 C33 H33 120.8 . . ?
C6 C33 H33 120.8 . . ?
C19 C34 C10 118(3) . . ?
C19 C34 H34 121.1 . . ?
C10 C34 H34 121.1 . . ?
C15 C35 C20 122(3) . . ?
C15 C35 C30 115(3) . . ?
C20 C35 C30 123(3) . . ?
C15 C36 C17 121(4) . . ?
C15 C36 H36 119.6 . . ?
C17 C36 H36 119.6 . . ?
C26 C37 C4 118(3) . . ?
C26 C37 H37 121.1 . . ?
C4 C37 H37 121.1 . . ?
C13 C38 C25 128(3) . . ?
C13 C38 C7 108(2) . . ?
C25 C38 C7 121(3) . . ?
C13 C38 Pt1 71.5(16) . . ?
C25 C38 Pt1 118.8(17) . . ?
C7 C38 Pt1 94.5(16) . . ?
C13 C39 C5 100(2) . . ?
C13 C39 C29 102(3) . . ?
C5 C39 C29 114(2) . . ?
C13 C39 H39 113.1 . . ?
C5 C39 H39 113.1 . . ?
C29 C39 H39 113.1 . . ?
C27 C40 C14 110(3) . . ?
C27 C40 C1 110(3) . . ?
C14 C40 C1 101(2) . . ?
C27 C40 H40 111.4 . . ?
C14 C40 H40 111.4 . . ?
C1 C40 H40 111.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C3 C5 C39 -3(3) . . . . ?
Pt1 C3 C5 C39 -90.3(18) . . . . ?
C7 C3 C5 C6 -156(3) . . . . ?
Pt1 C3 C5 C6 117(2) . . . . ?
C7 C3 C5 Pt1 87(2) . . . . ?
C3 C5 C6 C22 21(4) . . . . ?
C39 C5 C6 C22 -129(3) . . . . ?
Pt1 C5 C6 C22 107(3) . . . . ?
C3 C5 C6 C33 -159(3) . . . . ?
C39 C5 C6 C33 51(3) . . . . ?
Pt1 C5 C6 C33 -73(3) . . . . ?
C5 C3 C7 C38 -57(3) . . . . ?
Pt1 C3 C7 C38 13.6(19) . . . . ?
C5 C3 C7 C2 61(3) . . . . ?
Pt1 C3 C7 C2 132(2) . . . . ?
C29 C2 C7 C3 -62(3) . . . . ?
C29 C2 C7 C38 49(3) . . . . ?
C34 C10 C11 C16 -1(4) . . . . ?
C14 C10 C11 C16 175(3) . . . . ?
C27 C8 C12 C18 -58(3) . . . . ?
C27 C8 C12 C20 59(3) . . . . ?
C11 C10 C14 C18 29(4) . . . . ?
C34 C10 C14 C18 -156(3) . . . . ?
C11 C10 C14 C40 -125(3) . . . . ?
C34 C10 C14 C40 51(4) . . . . ?
C11 C10 C14 Pt2 112(3) . . . . ?
C34 C10 C14 Pt2 -72(3) . . . . ?
C19 C9 C16 C11 3(4) . . . . ?
C10 C11 C16 C9 -1(4) . . . . ?
C10 C14 C18 C12 -160(3) . . . . ?
C40 C14 C18 C12 -3(3) . . . . ?
Pt2 C14 C18 C12 86(2) . . . . ?
C10 C14 C18 Pt2 114(3) . . . . ?
C40 C14 C18 Pt2 -89(2) . . . . ?
C20 C12 C18 C14 -56(3) . . . . ?
C8 C12 C18 C14 62(4) . . . . ?
C20 C12 C18 Pt2 17(2) . . . . ?
C8 C12 C18 Pt2 135(3) . . . . ?
C16 C9 C19 C34 -2(5) . . . . ?
C40 C1 C20 C35 -161(3) . . . . ?
Pt2 C1 C20 C35 109(3) . . . . ?
C40 C1 C20 C12 10(3) . . . . ?
Pt2 C1 C20 C12 -79(2) . . . . ?
C40 C1 C20 Pt2 90(2) . . . . ?
C18 C12 C20 C1 50(3) . . . . ?
C8 C12 C20 C1 -68(3) . . . . ?
C18 C12 C20 C35 -138(3) . . . . ?
C8 C12 C20 C35 104(3) . . . . ?
C18 C12 C20 Pt2 -16(2) . . . . ?
C8 C12 C20 Pt2 -134(2) . . . . ?
C37 C4 C21 C25 6(6) . . . . ?
C33 C6 C22 C31 -2(5) . . . . ?
C5 C6 C22 C31 178(3) . . . . ?
C36 C17 C24 C30 -3(6) . . . . ?
C4 C21 C25 C32 -4(5) . . . . ?
C4 C21 C25 C38 176(3) . . . . ?
C12 C8 C27 C40 1(3) . . . . ?
C33 C23 C28 C31 -4(6) . . . . ?
C7 C2 C29 C39 11(3) . . . . ?
C17 C24 C30 C35 1(6) . . . . ?
C6 C22 C31 C28 -1(5) . . . . ?
C23 C28 C31 C22 5(6) . . . . ?
C21 C25 C32 C26 -1(5) . . . . ?
C38 C25 C32 C26 178(3) . . . . ?
C37 C26 C32 C25 5(5) . . . . ?
C28 C23 C33 C6 0(5) . . . . ?
C22 C6 C33 C23 3(4) . . . . ?
C5 C6 C33 C23 -177(3) . . . . ?
C9 C19 C34 C10 0(5) . . . . ?
C11 C10 C34 C19 1(4) . . . . ?
C14 C10 C34 C19 -175(3) . . . . ?
C36 C15 C35 C20 -177(4) . . . . ?
C36 C15 C35 C30 7(6) . . . . ?
C1 C20 C35 C15 49(5) . . . . ?
C12 C20 C35 C15 -121(4) . . . . ?
Pt2 C20 C35 C15 132(3) . . . . ?
C1 C20 C35 C30 -134(4) . . . . ?
C12 C20 C35 C30 55(5) . . . . ?
Pt2 C20 C35 C30 -51(5) . . . . ?
C24 C30 C35 C15 -2(6) . . . . ?
C24 C30 C35 C20 -179(4) . . . . ?
C35 C15 C36 C17 -10(6) . . . . ?
C24 C17 C36 C15 8(6) . . . . ?
C32 C26 C37 C4 -3(6) . . . . ?
C21 C4 C37 C26 -3(6) . . . . ?
C39 C13 C38 C25 -160(3) . . . . ?
Pt1 C13 C38 C25 113(3) . . . . ?
C39 C13 C38 C7 -1(4) . . . . ?
Pt1 C13 C38 C7 -88.8(19) . . . . ?
C39 C13 C38 Pt1 87(2) . . . . ?
C21 C25 C38 C13 35(4) . . . . ?
C32 C25 C38 C13 -144(3) . . . . ?
C21 C25 C38 C7 -121(3) . . . . ?
C32 C25 C38 C7 59(4) . . . . ?
C21 C25 C38 Pt1 123(3) . . . . ?
C32 C25 C38 Pt1 -56(3) . . . . ?
C3 C7 C38 C13 59(3) . . . . ?
C2 C7 C38 C13 -57(3) . . . . ?
C3 C7 C38 C25 -141(2) . . . . ?
C2 C7 C38 C25 104(3) . . . . ?
C3 C7 C38 Pt1 -13.5(19) . . . . ?
C2 C7 C38 Pt1 -129(2) . . . . ?
C38 C13 C39 C5 -59(3) . . . . ?
Pt1 C13 C39 C5 14(2) . . . . ?
C38 C13 C39 C29 59(3) . . . . ?
Pt1 C13 C39 C29 131.4(19) . . . . ?
C3 C5 C39 C13 58(3) . . . . ?
C6 C5 C39 C13 -149(3) . . . . ?
Pt1 C5 C39 C13 -14(2) . . . . ?
C3 C5 C39 C29 -50(3) . . . . ?
C6 C5 C39 C29 103(3) . . . . ?
Pt1 C5 C39 C29 -122(2) . . . . ?
C2 C29 C39 C13 -62(3) . . . . ?
C2 C29 C39 C5 45(3) . . . . ?
C8 C27 C40 C14 56(3) . . . . ?
C8 C27 C40 C1 -55(3) . . . . ?
C18 C14 C40 C27 -56(3) . . . . ?
C10 C14 C40 C27 101(4) . . . . ?
Pt2 C14 C40 C27 -125(2) . . . . ?
C18 C14 C40 C1 61(3) . . . . ?
C10 C14 C40 C1 -142(3) . . . . ?
Pt2 C14 C40 C1 -8(2) . . . . ?
C20 C1 C40 C27 49(3) . . . . ?
Pt2 C1 C40 C27 125(2) . . . . ?
C20 C1 C40 C14 -67(3) . . . . ?
Pt2 C1 C40 C14 8(2) . . . . ?

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

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

_shelxl_version_number           2014/6


