#------------------------------------------------------------------------------
#$Date: 2023-04-27 01:58:17 +0300 (Thu, 27 Apr 2023) $
#$Revision: 282862 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/28/7712873.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7712873
loop_
_publ_author_name
'Corral-Zorzano, Andrea'
'Gómez de Segura, David'
'Lalinde, Elena'
'Moreno, M. Teresa'
_publ_section_title
;
 Phosphorescent 2-phenylbenzothiazole PtIV bis-cyclometalated
 complexes with phenanthroline-based ligands.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00801k
_journal_year                    2023
_chemical_formula_moiety         'C30 H16 F6 N2 O4 Pt S2'
_chemical_formula_sum            'C30 H16 F6 N2 O4 Pt S2'
_chemical_formula_weight         841.66
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2022-05-27T19:07:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2023-03-15 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.070(4)
_cell_length_b                   17.181(4)
_cell_length_c                   9.1111(19)
_cell_measurement_reflns_used    8620
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.043
_cell_measurement_theta_min      3.192
_cell_measurement_wavelength     0.71073
_cell_volume                     2984.7(11)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.98
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            139304
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.98
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.043
_diffrn_reflns_theta_min         3.192
_diffrn_standards_number         0
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0187P)²+3.9511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0587
_reflns_Friedel_coverage         0
_reflns_number_gt                6235
_reflns_number_total             7077
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00801k2.cif
_cod_data_source_block           3
_cod_original_cell_volume        2984.8(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7712873
_shelx_estimated_absorpt_t_min   0.33
_shelx_estimated_absorpt_t_max   0.744
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.75656(2) 0.50658(2) 0.54864(2) 0.04259(5) Uani 1 1 d . . . . .
S1 S 0.54875(4) 0.47157(6) 0.33653(10) 0.0574(2) Uani 1 1 d . . . . .
S2 S 0.97030(5) 0.61098(7) 0.54908(18) 0.0912(4) Uani 1 1 d . . . . .
F1 F 0.8598(3) 0.25216(19) 0.6559(4) 0.172(2) Uani 1 1 d . . . . .
F2 F 0.79943(18) 0.2832(2) 0.8379(5) 0.1407(15) Uani 1 1 d . . . . .
F3 F 0.90797(17) 0.28935(19) 0.8490(4) 0.1159(11) Uani 1 1 d . . . . .
F4 F 0.6663(2) 0.5320(5) 1.0325(4) 0.218(3) Uani 1 1 d . . . . .
F5 F 0.5969(4) 0.4521(3) 0.9424(7) 0.241(4) Uani 1 1 d . . . . .
F6 F 0.56461(18) 0.5636(3) 0.9794(3) 0.1343(14) Uani 1 1 d . . . . .
O1 O 0.79408(12) 0.40108(14) 0.6452(3) 0.0605(6) Uani 1 1 d . . . . .
O2 O 0.90351(16) 0.4254(2) 0.7194(5) 0.1130(14) Uani 1 1 d . . . . .
O3 O 0.70425(13) 0.51572(16) 0.7560(3) 0.0586(6) Uani 1 1 d . . . . .
O4 O 0.60455(14) 0.5794(2) 0.7040(3) 0.0772(8) Uani 1 1 d . . . . .
N1 N 0.66660(12) 0.45772(15) 0.4695(3) 0.0425(5) Uani 1 1 d . . . . .
N2 N 0.84591(13) 0.56419(16) 0.6052(4) 0.0532(7) Uani 1 1 d . . . . .
C1 C 0.71531(16) 0.60170(19) 0.4513(4) 0.0470(7) Uani 1 1 d . . . . .
C2 C 0.7424(2) 0.6753(2) 0.4472(5) 0.0723(12) Uani 1 1 d . . . . .
H8 H 0.785508 0.685996 0.492237 0.087 Uiso 1 1 calc R U . . .
C3 C 0.7054(3) 0.7342(3) 0.3755(7) 0.1001(19) Uani 1 1 d . . . . .
H5 H 0.723639 0.784392 0.37424 0.12 Uiso 1 1 calc R U . . .
C4 C 0.6429(2) 0.7195(3) 0.3075(6) 0.0893(15) Uani 1 1 d . . . . .
H6 H 0.61899 0.75946 0.259175 0.107 Uiso 1 1 calc R U . . .
C5 C 0.6152(2) 0.6466(2) 0.3096(5) 0.0665(10) Uani 1 1 d . . . . .
H7 H 0.572261 0.636805 0.263496 0.08 Uiso 1 1 calc R U . . .
C6 C 0.65128(16) 0.58667(19) 0.3810(4) 0.0469(7) Uani 1 1 d . . . . .
C7 C 0.62688(16) 0.50806(19) 0.3960(3) 0.0449(7) Uani 1 1 d . . . . .
C8 C 0.63497(17) 0.3846(2) 0.4844(4) 0.0507(7) Uani 1 1 d . . . . .
C9 C 0.6607(2) 0.3193(2) 0.5547(6) 0.0821(14) Uani 1 1 d . . . . .
H4 H 0.704903 0.319677 0.599423 0.099 Uiso 1 1 calc R U . . .
C10 C 0.6194(3) 0.2532(3) 0.5574(7) 0.105(2) Uani 1 1 d . . . . .
H3 H 0.636198 0.208684 0.604459 0.126 Uiso 1 1 calc R U . . .
C11 C 0.5538(3) 0.2521(3) 0.4915(7) 0.0996(18) Uani 1 1 d . . . . .
H1 H 0.52713 0.206847 0.494828 0.12 Uiso 1 1 calc R U . . .
C12 C 0.5273(2) 0.3157(3) 0.4219(5) 0.0782(12) Uani 1 1 d . . . . .
H2 H 0.482818 0.314646 0.378462 0.094 Uiso 1 1 calc R U . . .
C13 C 0.56865(17) 0.3827(2) 0.4171(4) 0.0544(8) Uani 1 1 d . . . . .
C14 C 0.81165(18) 0.4900(2) 0.3624(4) 0.0537(8) Uani 1 1 d . . . . .
C15 C 0.7909(2) 0.4484(2) 0.2408(5) 0.0686(10) Uani 1 1 d . . . . .
H9 H 0.746984 0.424969 0.236862 0.082 Uiso 1 1 calc R U . . .
C16 C 0.8368(3) 0.4414(3) 0.1216(5) 0.0842(14) Uani 1 1 d . . . . .
H10 H 0.822523 0.413094 0.039375 0.101 Uiso 1 1 calc R U . . .
C17 C 0.9019(3) 0.4754(3) 0.1240(6) 0.0913(16) Uani 1 1 d . . . . .
H11 H 0.93102 0.470331 0.043707 0.11 Uiso 1 1 calc R U . . .
C18 C 0.9241(2) 0.5169(3) 0.2445(6) 0.0815(15) Uani 1 1 d . . . . .
H12 H 0.968422 0.539355 0.247375 0.098 Uiso 1 1 calc R U . . .
C19 C 0.87859(18) 0.5250(2) 0.3646(5) 0.0624(10) Uani 1 1 d . . . . .
C20 C 0.89370(17) 0.5641(2) 0.4994(5) 0.0622(10) Uani 1 1 d . . . . .
C21 C 0.86693(19) 0.60144(19) 0.7349(5) 0.0622(10) Uani 1 1 d . . . . .
C22 C 0.8307(2) 0.6089(2) 0.8644(5) 0.0733(12) Uani 1 1 d . . . . .
H15 H 0.785972 0.587931 0.873072 0.088 Uiso 1 1 calc R U . . .
C23 C 0.8621(3) 0.6481(3) 0.9809(6) 0.0928(16) Uani 1 1 d . . . . .
H16 H 0.838517 0.654563 1.068473 0.111 Uiso 1 1 calc R U . . .
C24 C 0.9298(3) 0.6780(3) 0.9652(8) 0.109(2) Uani 1 1 d . . . . .
H14 H 0.950535 0.704258 1.043952 0.13 Uiso 1 1 calc R U . . .
C25 C 0.9668(3) 0.6701(3) 0.8388(9) 0.107(2) Uani 1 1 d . . . . .
H13 H 1.011951 0.690083 0.832217 0.128 Uiso 1 1 calc R U . . .
C26 C 0.9355(2) 0.6315(2) 0.7198(6) 0.0806(15) Uani 1 1 d . . . . .
C27 C 0.85192(17) 0.3854(2) 0.7027(4) 0.0512(8) Uani 1 1 d . . . . .
C28 C 0.8551(2) 0.3017(2) 0.7606(5) 0.0677(10) Uani 1 1 d . . . . .
C29 C 0.64353(17) 0.5427(2) 0.7812(4) 0.0515(8) Uani 1 1 d . . . . .
C30 C 0.6178(3) 0.5235(4) 0.9362(6) 0.0957(17) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 N2 92.05(12) . . ?
C1 Pt1 C14 87.11(13) . . ?
N2 Pt1 C14 80.57(15) . . ?
C1 Pt1 N1 81.83(12) . . ?
N2 Pt1 N1 172.80(11) . . ?
C14 Pt1 N1 95.25(13) . . ?
C1 Pt1 O1 175.86(11) . . ?
N2 Pt1 O1 92.04(10) . . ?
C14 Pt1 O1 92.92(12) . . ?
N1 Pt1 O1 94.04(10) . . ?
C1 Pt1 O3 98.25(12) . . ?
N2 Pt1 O3 98.11(12) . . ?
C14 Pt1 O3 174.53(11) . . ?
N1 Pt1 O3 86.60(10) . . ?
O1 Pt1 O3 81.81(10) . . ?
C7 S1 C13 90.33(16) . . ?
C20 S2 C26 89.7(2) . . ?
C27 O1 Pt1 130.3(2) . . ?
C29 O3 Pt1 128.4(2) . . ?
C7 N1 C8 113.1(3) . . ?
C7 N1 Pt1 112.4(2) . . ?
C8 N1 Pt1 134.3(2) . . ?
C20 N2 C21 114.9(3) . . ?
C20 N2 Pt1 113.3(3) . . ?
C21 N2 Pt1 131.7(3) . . ?
C2 C1 C6 119.2(3) . . ?
C2 C1 Pt1 128.2(2) . . ?
C6 C1 Pt1 112.6(2) . . ?
C1 C2 C3 119.8(4) . . ?
C1 C2 H8 120.1 . . ?
C3 C2 H8 120.1 . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H5 119.5 . . ?
C2 C3 H5 119.5 . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H6 119.9 . . ?
C5 C4 H6 119.9 . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H7 120 . . ?
C6 C5 H7 120 . . ?
C1 C6 C5 119.9(3) . . ?
C1 C6 C7 114.4(3) . . ?
C5 C6 C7 125.6(3) . . ?
N1 C7 C6 118.6(3) . . ?
N1 C7 S1 114.3(2) . . ?
C6 C7 S1 127.0(2) . . ?
C9 C8 C13 119.9(3) . . ?
C9 C8 N1 128.7(3) . . ?
C13 C8 N1 111.5(3) . . ?
C8 C9 C10 118.6(4) . . ?
C8 C9 H4 120.7 . . ?
C10 C9 H4 120.7 . . ?
C11 C10 C9 121.0(5) . . ?
C11 C10 H3 119.5 . . ?
C9 C10 H3 119.5 . . ?
C12 C11 C10 121.4(4) . . ?
C12 C11 H1 119.3 . . ?
C10 C11 H1 119.3 . . ?
C11 C12 C13 118.2(4) . . ?
C11 C12 H2 120.9 . . ?
C13 C12 H2 120.9 . . ?
C8 C13 C12 120.8(4) . . ?
C8 C13 S1 110.8(3) . . ?
C12 C13 S1 128.3(3) . . ?
C15 C14 C19 118.7(4) . . ?
C15 C14 Pt1 127.0(3) . . ?
C19 C14 Pt1 114.2(3) . . ?
C14 C15 C16 119.5(4) . . ?
C14 C15 H9 120.2 . . ?
C16 C15 H9 120.2 . . ?
C17 C16 C15 121.6(5) . . ?
C17 C16 H10 119.2 . . ?
C15 C16 H10 119.2 . . ?
C18 C17 C16 120.0(5) . . ?
C18 C17 H11 120 . . ?
C16 C17 H11 120 . . ?
C17 C18 C19 119.1(5) . . ?
C17 C18 H12 120.4 . . ?
C19 C18 H12 120.4 . . ?
C14 C19 C18 120.9(4) . . ?
C14 C19 C20 112.4(3) . . ?
C18 C19 C20 126.6(4) . . ?
N2 C20 C19 119.4(3) . . ?
N2 C20 S2 113.3(3) . . ?
C19 C20 S2 127.2(3) . . ?
C22 C21 N2 128.6(3) . . ?
C22 C21 C26 121.7(4) . . ?
N2 C21 C26 109.7(4) . . ?
C21 C22 C23 118.8(5) . . ?
C21 C22 H15 120.6 . . ?
C23 C22 H15 120.6 . . ?
C22 C23 C24 119.3(6) . . ?
C22 C23 H16 120.4 . . ?
C24 C23 H16 120.4 . . ?
C25 C24 C23 122.7(5) . . ?
C25 C24 H14 118.7 . . ?
C23 C24 H14 118.7 . . ?
C24 C25 C26 118.8(5) . . ?
C24 C25 H13 120.6 . . ?
C26 C25 H13 120.6 . . ?
C25 C26 C21 118.8(6) . . ?
C25 C26 S2 128.8(4) . . ?
C21 C26 S2 112.4(3) . . ?
O2 C27 O1 130.2(3) . . ?
O2 C27 C28 117.6(3) . . ?
O1 C27 C28 112.2(3) . . ?
F1 C28 F3 106.8(4) . . ?
F1 C28 F2 107.7(5) . . ?
F3 C28 F2 104.6(4) . . ?
F1 C28 C27 111.7(4) . . ?
F3 C28 C27 113.1(4) . . ?
F2 C28 C27 112.5(3) . . ?
O4 C29 O3 130.2(3) . . ?
O4 C29 C30 116.7(3) . . ?
O3 C29 C30 113.2(3) . . ?
F4 C30 F5 107.5(6) . . ?
F4 C30 F6 107.1(5) . . ?
F5 C30 F6 104.4(6) . . ?
F4 C30 C29 111.6(5) . . ?
F5 C30 C29 110.3(5) . . ?
F6 C30 C29 115.5(4) . . ?
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 C1 2.013(3) . ?
Pt1 N2 2.029(3) . ?
Pt1 C14 2.031(4) . ?
Pt1 N1 2.031(2) . ?
Pt1 O1 2.133(2) . ?
Pt1 O3 2.158(3) . ?
S1 C7 1.697(3) . ?
S1 C13 1.733(4) . ?
S2 C20 1.722(4) . ?
S2 C26 1.738(6) . ?
F1 C28 1.283(5) . ?
F2 C28 1.323(5) . ?
F3 C28 1.298(4) . ?
F4 C30 1.272(7) . ?
F5 C30 1.292(8) . ?
F6 C30 1.293(6) . ?
O1 C27 1.242(4) . ?
O2 C27 1.207(4) . ?
O3 C29 1.272(4) . ?
O4 C29 1.195(4) . ?
N1 C7 1.324(4) . ?
N1 C8 1.402(4) . ?
N2 C20 1.338(5) . ?
N2 C21 1.397(5) . ?
C1 C2 1.367(5) . ?
C1 C6 1.393(4) . ?
C2 C3 1.391(5) . ?
C2 H8 0.93 . ?
C3 C4 1.357(6) . ?
C3 H5 0.93 . ?
C4 C5 1.360(6) . ?
C4 H6 0.93 . ?
C5 C6 1.393(5) . ?
C5 H7 0.93 . ?
C6 C7 1.436(5) . ?
C8 C9 1.378(5) . ?
C8 C13 1.396(4) . ?
C9 C10 1.382(6) . ?
C9 H4 0.93 . ?
C10 C11 1.379(7) . ?
C10 H3 0.93 . ?
C11 C12 1.356(7) . ?
C11 H1 0.93 . ?
C12 C13 1.397(5) . ?
C12 H2 0.93 . ?
C14 C15 1.371(6) . ?
C14 C19 1.410(5) . ?
C15 C16 1.411(6) . ?
C15 H9 0.93 . ?
C16 C17 1.372(7) . ?
C16 H10 0.93 . ?
C17 C18 1.369(8) . ?
C17 H11 0.93 . ?
C18 C19 1.415(6) . ?
C18 H12 0.93 . ?
C19 C20 1.425(6) . ?
C21 C22 1.384(6) . ?
C21 C26 1.415(5) . ?
C22 C23 1.385(6) . ?
C22 H15 0.93 . ?
C23 C24 1.399(8) . ?
C23 H16 0.93 . ?
C24 C25 1.368(9) . ?
C24 H14 0.93 . ?
C25 C26 1.396(7) . ?
C25 H13 0.93 . ?
C27 C28 1.532(5) . ?
C29 C30 1.539(6) . ?
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
C6 C1 C2 C3 1.1(7) . . . . ?
Pt1 C1 C2 C3 -179.1(4) . . . . ?
C1 C2 C3 C4 -1.0(9) . . . . ?
C2 C3 C4 C5 0.6(10) . . . . ?
C3 C4 C5 C6 -0.5(8) . . . . ?
C2 C1 C6 C5 -1.0(6) . . . . ?
Pt1 C1 C6 C5 179.2(3) . . . . ?
C2 C1 C6 C7 -178.3(4) . . . . ?
Pt1 C1 C6 C7 1.9(4) . . . . ?
C4 C5 C6 C1 0.7(6) . . . . ?
C4 C5 C6 C7 177.6(4) . . . . ?
C8 N1 C7 C6 176.1(3) . . . . ?
Pt1 N1 C7 C6 0.5(4) . . . . ?
C8 N1 C7 S1 -0.8(4) . . . . ?
Pt1 N1 C7 S1 -176.40(14) . . . . ?
C1 C6 C7 N1 -1.7(4) . . . . ?
C5 C6 C7 N1 -178.8(3) . . . . ?
C1 C6 C7 S1 174.8(3) . . . . ?
C5 C6 C7 S1 -2.3(5) . . . . ?
C13 S1 C7 N1 1.0(3) . . . . ?
C13 S1 C7 C6 -175.6(3) . . . . ?
C7 N1 C8 C9 -179.4(4) . . . . ?
Pt1 N1 C8 C9 -5.1(6) . . . . ?
C7 N1 C8 C13 0.1(4) . . . . ?
Pt1 N1 C8 C13 174.4(2) . . . . ?
C13 C8 C9 C10 -0.4(7) . . . . ?
N1 C8 C9 C10 179.0(5) . . . . ?
C8 C9 C10 C11 0.0(9) . . . . ?
C9 C10 C11 C12 -0.1(10) . . . . ?
C10 C11 C12 C13 0.6(9) . . . . ?
C9 C8 C13 C12 1.0(6) . . . . ?
N1 C8 C13 C12 -178.6(4) . . . . ?
C9 C8 C13 S1 -179.9(3) . . . . ?
N1 C8 C13 S1 0.6(4) . . . . ?
C11 C12 C13 C8 -1.1(7) . . . . ?
C11 C12 C13 S1 179.9(4) . . . . ?
C7 S1 C13 C8 -0.9(3) . . . . ?
C7 S1 C13 C12 178.2(4) . . . . ?
C19 C14 C15 C16 0.1(6) . . . . ?
Pt1 C14 C15 C16 -178.6(3) . . . . ?
C14 C15 C16 C17 -0.1(7) . . . . ?
C15 C16 C17 C18 0.5(7) . . . . ?
C16 C17 C18 C19 -1.0(7) . . . . ?
C15 C14 C19 C18 -0.6(5) . . . . ?
Pt1 C14 C19 C18 178.3(3) . . . . ?
C15 C14 C19 C20 -178.1(3) . . . . ?
Pt1 C14 C19 C20 0.7(4) . . . . ?
C17 C18 C19 C14 1.1(6) . . . . ?
C17 C18 C19 C20 178.2(4) . . . . ?
C21 N2 C20 C19 177.6(3) . . . . ?
Pt1 N2 C20 C19 -0.6(4) . . . . ?
C21 N2 C20 S2 -0.4(4) . . . . ?
Pt1 N2 C20 S2 -178.55(15) . . . . ?
C14 C19 C20 N2 -0.1(5) . . . . ?
C18 C19 C20 N2 -177.4(3) . . . . ?
C14 C19 C20 S2 177.5(3) . . . . ?
C18 C19 C20 S2 0.2(6) . . . . ?
C26 S2 C20 N2 -0.2(3) . . . . ?
C26 S2 C20 C19 -177.9(3) . . . . ?
C20 N2 C21 C22 -177.6(3) . . . . ?
Pt1 N2 C21 C22 0.2(5) . . . . ?
C20 N2 C21 C26 0.8(4) . . . . ?
Pt1 N2 C21 C26 178.6(2) . . . . ?
N2 C21 C22 C23 179.5(3) . . . . ?
C26 C21 C22 C23 1.2(6) . . . . ?
C21 C22 C23 C24 -1.0(6) . . . . ?
C22 C23 C24 C25 0.0(8) . . . . ?
C23 C24 C25 C26 0.8(8) . . . . ?
C24 C25 C26 C21 -0.5(7) . . . . ?
C24 C25 C26 S2 -178.3(4) . . . . ?
C22 C21 C26 C25 -0.5(6) . . . . ?
N2 C21 C26 C25 -179.0(4) . . . . ?
C22 C21 C26 S2 177.6(3) . . . . ?
N2 C21 C26 S2 -0.9(4) . . . . ?
C20 S2 C26 C25 178.5(4) . . . . ?
C20 S2 C26 C21 0.6(3) . . . . ?
Pt1 O1 C27 O2 -0.5(7) . . . . ?
Pt1 O1 C27 C28 178.9(3) . . . . ?
O2 C27 C28 F1 -106.4(5) . . . . ?
O1 C27 C28 F1 74.1(5) . . . . ?
O2 C27 C28 F3 14.1(6) . . . . ?
O1 C27 C28 F3 -165.4(4) . . . . ?
O2 C27 C28 F2 132.4(5) . . . . ?
O1 C27 C28 F2 -47.1(5) . . . . ?
Pt1 O3 C29 O4 -12.2(6) . . . . ?
Pt1 O3 C29 C30 167.4(3) . . . . ?
O4 C29 C30 F4 -138.1(6) . . . . ?
O3 C29 C30 F4 42.3(7) . . . . ?
O4 C29 C30 F5 102.6(6) . . . . ?
O3 C29 C30 F5 -77.1(6) . . . . ?
O4 C29 C30 F6 -15.4(7) . . . . ?
O3 C29 C30 F6 164.9(5) . . . . ?
