#------------------------------------------------------------------------------
#$Date: 2022-11-12 01:22:54 +0200 (Sat, 12 Nov 2022) $
#$Revision: 279237 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/79/1567968.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_1567968
loop_
_publ_author_name
'Salthouse, Rebecca J.'
'Pander, Piotr'
'Yufit, Dmitry S.'
'Dias, Fernando B.'
'Williams, J. A. Gareth'
_publ_section_title
;
 Near-infrared electroluminescence beyond 940 nm in Pt(NCN)X complexes:
 influencing aggregation with the ancillary ligand X
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC05023D
_journal_year                    2022
_chemical_formula_moiety         'C22.4 H17 Cl0.6 F6 N2.4 Pt S0.4'
_chemical_formula_sum            'C22.4 H17 Cl0.6 F6 N2.4 Pt S0.4'
_chemical_formula_weight         662.97
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2021-08-25
_audit_creation_method
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-09-02 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.2092(6)
_cell_length_b                   21.2092(6)
_cell_length_c                   9.3816(3)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.72
_cell_volume                     4220.1(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON III C14 MM CPAD'
_diffrn_detector_area_resol_mean 54.4
_diffrn_detector_type            'CPA sensor'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω- and φ-scan'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            65076
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.920
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0 microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.833
_exptl_absorpt_correction_T_max  0.2671
_exptl_absorpt_correction_T_min  0.1893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1245 before and 0.0666 after correction.
The Ratio of minimum to maximum transmission is 0.7087.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_description       needle
_exptl_crystal_F_000             2534
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CHCl3'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.594
_refine_diff_density_min         -1.588
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4846
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+63.1663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1311
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3141
_reflns_number_total             4846
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc05023d3.cif
_cod_data_source_block           2_21srv377
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        4220.1(3)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_original_formula_sum        'C22.40 H17 Cl0.60 F6 N2.40 Pt S0.40'
_cod_database_code               1567968
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.935
_shelx_estimated_absorpt_t_min   0.302
_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9966(4)
 0.0034(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C18-C21A \\sim C18-C21 \\sim C18-C19A \\sim C18-C19 \\sim C18-C20A \\sim
C18-C20
 with sigma of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(S1) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(N3)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.008
Uanis(C19A) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C20A)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C21A) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.008
5. Others
 Fixed Sof: Cl1(0.6) S1(0.4) N3(0.4) C19(0.6) H19A(0.6) H19B(0.6) H19C(0.6)
 C19A(0.4) H19D(0.4) H19E(0.4) H19F(0.4) C20(0.6) H20A(0.6) H20B(0.6) H20C(0.6)
 C20A(0.4) H20D(0.4) H20E(0.4) H20F(0.4) C21(0.6) H21A(0.6) H21B(0.6) H21C(0.6)
 C21A(0.4) H21D(0.4) H21E(0.4) H21F(0.4) C23(0.4)
6.a Riding coordinates:
 C19(H19A,H19B,H19C), C19A(H19D,H19E,H19F), C20(H20A,H20B,H20C), C20A(H20D,
 H20E,H20F), C21(H21A,H21B,H21C), C21A(H21D,H21E,H21F)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C9(H9), C11(H11), C13(H13), C15(H15), C16(H16)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'y, -x-1/2, -z-1/2'
'x-1/2, y-1/2, -z'
'-y-1/2, x, -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 0.44374(2) 0.52893(2) 0.24704(5) 0.02911(12) Uani 1 1 d . . . . .
Cl1 Cl 0.3405(6) 0.5751(5) 0.2693(13) 0.063(3) Uani 0.6 1 d . U P A 1
S1 S 0.3485(8) 0.5915(7) 0.2445(19) 0.044(3) Uani 0.4 1 d . U P A 2
F1 F 0.5857(5) 0.7230(4) 0.7515(9) 0.078(3) Uani 1 1 d . . . . .
F2 F 0.4316(4) 0.2903(4) -0.2557(9) 0.078(3) Uani 1 1 d . . . . .
F3 F 0.6537(4) 0.6507(4) 0.7375(10) 0.083(3) Uani 1 1 d . . . . .
F4 F 0.3344(5) 0.3076(4) -0.2398(11) 0.092(3) Uani 1 1 d . . . . .
F5 F 0.6507(4) 0.7222(4) 0.5783(8) 0.058(2) Uani 1 1 d . . . . .
F6 F 0.3820(5) 0.2529(3) -0.0803(8) 0.085(3) Uani 1 1 d . . . . .
N1 N 0.4216(4) 0.4621(4) 0.0988(8) 0.0255(18) Uani 1 1 d . . . . .
N2 N 0.4931(4) 0.5797(4) 0.3935(9) 0.0288(19) Uani 1 1 d . . . . .
N3 N 0.266(2) 0.517(2) 0.396(6) 0.130(17) Uani 0.4 1 d . U P A 2
C1 C 0.3672(5) 0.4570(5) 0.0305(11) 0.029(2) Uani 1 1 d . . . . .
H1 H 0.336039 0.488717 0.043064 0.035 Uiso 1 1 calc R U . . .
C2 C 0.3548(5) 0.4068(5) -0.0585(11) 0.031(2) Uani 1 1 d . . . . .
H2 H 0.315368 0.403808 -0.106098 0.037 Uiso 1 1 calc R U . . .
C3 C 0.4001(5) 0.3608(5) -0.0780(11) 0.032(2) Uani 1 1 d . . . . .
C4 C 0.4577(5) 0.3684(5) -0.0135(10) 0.029(2) Uani 1 1 d . . . . .
H4 H 0.490038 0.338281 -0.030231 0.035 Uiso 1 1 calc R U . . .
C5 C 0.4694(5) 0.4189(5) 0.0750(11) 0.028(2) Uani 1 1 d . . . . .
C6 C 0.5276(5) 0.4317(5) 0.1541(10) 0.026(2) Uani 1 1 d . . . . .
C7 C 0.5232(4) 0.4838(4) 0.2397(11) 0.027(2) Uani 1 1 d . . . . .
C8 C 0.5714(5) 0.5044(5) 0.3290(11) 0.027(2) Uani 1 1 d . . . . .
C9 C 0.6275(5) 0.4692(5) 0.3298(11) 0.031(2) Uani 1 1 d . . . . .
H9 H 0.661304 0.481607 0.389999 0.037 Uiso 1 1 calc R U . . .
C10 C 0.6342(6) 0.4164(5) 0.2437(14) 0.044(3) Uani 1 1 d . . . . .
C11 C 0.5834(5) 0.3971(5) 0.1565(12) 0.032(2) Uani 1 1 d . . . . .
H11 H 0.587380 0.360291 0.099332 0.039 Uiso 1 1 calc R U . . .
C12 C 0.5549(5) 0.5595(5) 0.4128(11) 0.027(2) Uani 1 1 d . . . . .
C13 C 0.5939(5) 0.5926(5) 0.5034(11) 0.034(3) Uani 1 1 d . . . . .
H13 H 0.636104 0.578994 0.518102 0.041 Uiso 1 1 calc R U . . .
C14 C 0.5717(6) 0.6455(6) 0.5727(11) 0.037(3) Uani 1 1 d . . . . .
C15 C 0.5103(6) 0.6634(5) 0.5582(11) 0.035(3) Uani 1 1 d . . . . .
H15 H 0.494099 0.698426 0.609648 0.042 Uiso 1 1 calc R U . . .
C16 C 0.4718(5) 0.6291(5) 0.4663(11) 0.030(2) Uani 1 1 d . . . . .
H16 H 0.428997 0.641304 0.455348 0.036 Uiso 1 1 calc R U . . .
C17 C 0.3856(6) 0.3021(5) -0.1615(13) 0.040(3) Uani 1 1 d . . . . .
C18 C 0.6943(5) 0.3773(5) 0.2507(11) 0.043(3) Uani 1 1 d D . . . .
C19 C 0.7224(10) 0.3693(11) 0.1034(17) 0.050(5) Uani 0.6 1 d D U P B 1
H19A H 0.701072 0.335660 0.054715 0.074 Uiso 0.6 1 d R U P B 1
H19B H 0.766342 0.359230 0.112235 0.074 Uiso 0.6 1 d R U P B 1
H19C H 0.717732 0.407650 0.050045 0.074 Uiso 0.6 1 d R U P B 1
C19A C 0.695(3) 0.3274(16) 0.135(4) 0.102(17) Uani 0.4 1 d D U P B 2
H19D H 0.662748 0.296936 0.154067 0.154 Uiso 0.4 1 d R U P B 2
H19E H 0.735418 0.306756 0.133057 0.154 Uiso 0.4 1 d R U P B 2
H19F H 0.687367 0.347106 0.044657 0.154 Uiso 0.4 1 d R U P B 2
C20 C 0.7459(8) 0.4125(10) 0.329(2) 0.052(6) Uani 0.6 1 d D U P B 1
H20A H 0.746409 0.455741 0.298972 0.078 Uiso 0.6 1 d R U P B 1
H20B H 0.785939 0.393441 0.308742 0.078 Uiso 0.6 1 d R U P B 1
H20C H 0.737969 0.410541 0.429832 0.078 Uiso 0.6 1 d R U P B 1
C20A C 0.7507(13) 0.4167(17) 0.208(5) 0.080(13) Uani 0.4 1 d D U P B 2
H20D H 0.749451 0.426084 0.107491 0.120 Uiso 0.4 1 d R U P B 2
H20E H 0.788331 0.393444 0.228941 0.120 Uiso 0.4 1 d R U P B 2
H20F H 0.750551 0.455384 0.260881 0.120 Uiso 0.4 1 d R U P B 2
C21 C 0.6833(12) 0.3186(8) 0.339(2) 0.049(6) Uani 0.6 1 d D U P B 1
H21A H 0.669682 0.329900 0.433381 0.074 Uiso 0.6 1 d R U P B 1
H21B H 0.721652 0.294600 0.345281 0.074 Uiso 0.6 1 d R U P B 1
H21C H 0.651352 0.293690 0.293721 0.074 Uiso 0.6 1 d R U P B 1
C21A C 0.6964(14) 0.3352(11) 0.381(2) 0.026(6) Uani 0.4 1 d D U P B 2
H21D H 0.694424 0.360340 0.466078 0.039 Uiso 0.4 1 d R U P B 2
H21E H 0.734894 0.311370 0.380688 0.039 Uiso 0.4 1 d R U P B 2
H21F H 0.661124 0.306930 0.378508 0.039 Uiso 0.4 1 d R U P B 2
C22 C 0.6162(7) 0.6860(6) 0.6614(14) 0.051(3) Uani 1 1 d . . . . .
C23 C 0.291(2) 0.554(2) 0.313(5) 0.082(13) Uani 0.4 1 d . U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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
N1 Pt1 Cl1 97.6(4) . . ?
N1 Pt1 S1 100.5(5) . . ?
N2 Pt1 Cl1 101.2(4) . . ?
N2 Pt1 S1 98.4(5) . . ?
N2 Pt1 N1 161.1(3) . . ?
C7 Pt1 Cl1 173.7(4) . . ?
C7 Pt1 S1 175.5(5) . . ?
C7 Pt1 N1 80.4(4) . . ?
C7 Pt1 N2 80.7(4) . . ?
C23 S1 Pt1 111.3(19) . . ?
C1 N1 Pt1 126.0(7) . . ?
C1 N1 C5 120.4(9) . . ?
C5 N1 Pt1 113.6(7) . . ?
C12 N2 Pt1 114.1(7) . . ?
C16 N2 Pt1 126.1(7) . . ?
C16 N2 C12 119.7(9) . . ?
N1 C1 H1 119.3 . . ?
N1 C1 C2 121.5(9) . . ?
C2 C1 H1 119.3 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.5(10) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C17 120.7(11) . . ?
C4 C3 C2 118.6(10) . . ?
C4 C3 C17 120.6(10) . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.1(10) . . ?
C5 C4 H4 119.4 . . ?
N1 C5 C6 114.3(9) . . ?
C4 C5 N1 118.6(10) . . ?
C4 C5 C6 127.0(9) . . ?
C7 C6 C5 112.9(9) . . ?
C7 C6 C11 118.3(10) . . ?
C11 C6 C5 128.7(10) . . ?
C6 C7 Pt1 118.6(8) . . ?
C6 C7 C8 123.8(9) . . ?
C8 C7 Pt1 117.5(7) . . ?
C7 C8 C9 117.3(10) . . ?
C7 C8 C12 113.7(9) . . ?
C9 C8 C12 129.0(10) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(11) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 119.7(10) . . ?
C9 C10 C18 120.0(12) . . ?
C11 C10 C18 120.3(11) . . ?
C6 C11 C10 120.2(10) . . ?
C6 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
N2 C12 C8 113.9(10) . . ?
C13 C12 N2 119.2(10) . . ?
C13 C12 C8 126.9(10) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(11) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C22 120.3(12) . . ?
C15 C14 C13 120.3(11) . . ?
C15 C14 C22 119.3(12) . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.5(11) . . ?
C16 C15 H15 120.8 . . ?
N2 C16 C15 122.1(10) . . ?
N2 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
F2 C17 C3 110.5(10) . . ?
F4 C17 F2 104.4(10) . . ?
F4 C17 C3 112.7(10) . . ?
F6 C17 F2 106.3(11) . . ?
F6 C17 F4 110.6(12) . . ?
F6 C17 C3 111.9(10) . . ?
C19 C18 C10 110.5(11) . . ?
C19 C18 C20 102.4(13) . . ?
C19 C18 C21 118.0(15) . . ?
C19A C18 C10 111(2) . . ?
C20 C18 C10 110.9(12) . . ?
C20A C18 C10 110.4(17) . . ?
C20A C18 C19A 101(3) . . ?
C20A C18 C21A 121(2) . . ?
C21 C18 C10 110.0(11) . . ?
C21 C18 C20 104.5(15) . . ?
C21A C18 C10 112.3(13) . . ?
C21A C18 C19A 100(2) . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.1 . . ?
C18 C19 H19C 109.9 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19A H19D 109.2 . . ?
C18 C19A H19E 110.1 . . ?
C18 C19A H19F 109.1 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C18 C20 H20A 109.6 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.3 . . ?
H20A C20 H20B 109.4 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C20A H20D 110.7 . . ?
C18 C20A H20E 108.4 . . ?
C18 C20A H20F 109.3 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C18 C21 H21A 110.2 . . ?
C18 C21 H21B 109.7 . . ?
C18 C21 H21C 108.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C21A H21D 110.1 . . ?
C18 C21A H21E 109.4 . . ?
C18 C21A H21F 109.0 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
F1 C22 C14 112.4(12) . . ?
F3 C22 F1 106.8(11) . . ?
F3 C22 F5 108.6(12) . . ?
F3 C22 C14 110.7(11) . . ?
F5 C22 F1 107.7(11) . . ?
F5 C22 C14 110.5(10) . . ?
N3 C23 S1 155(5) . . ?
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 Cl1 2.408(13) . ?
Pt1 S1 2.418(16) . ?
Pt1 N1 2.040(8) . ?
Pt1 N2 2.035(9) . ?
Pt1 C7 1.939(9) . ?
S1 C23 1.60(5) . ?
F1 C22 1.322(16) . ?
F2 C17 1.341(14) . ?
F3 C22 1.306(14) . ?
F4 C17 1.316(14) . ?
F5 C22 1.317(14) . ?
F6 C17 1.294(13) . ?
N1 C1 1.323(13) . ?
N1 C5 1.386(12) . ?
N2 C12 1.392(12) . ?
N2 C16 1.328(13) . ?
N3 C23 1.22(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(15) . ?
C3 C4 1.372(16) . ?
C3 C17 1.503(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(14) . ?
C5 C6 1.464(15) . ?
C6 C7 1.368(14) . ?
C6 C11 1.395(14) . ?
C7 C8 1.393(15) . ?
C8 C9 1.405(14) . ?
C8 C12 1.451(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(16) . ?
C10 C11 1.413(17) . ?
C10 C18 1.525(14) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(16) . ?
C14 C15 1.363(16) . ?
C14 C22 1.522(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(15) . ?
C16 H16 0.9500 . ?
C18 C19 1.514(10) . ?
C18 C19A 1.515(10) . ?
C18 C20 1.515(10) . ?
C18 C20A 1.514(10) . ?
C18 C21 1.514(10) . ?
C18 C21A 1.514(10) . ?
C19 H19A 0.9602 . ?
C19 H19B 0.9599 . ?
C19 H19C 0.9600 . ?
C19A H19D 0.9599 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9602 . ?
C20 H20A 0.9603 . ?
C20 H20B 0.9601 . ?
C20 H20C 0.9600 . ?
C20A H20D 0.9599 . ?
C20A H20E 0.9601 . ?
C20A H20F 0.9601 . ?
C21 H21A 0.9601 . ?
C21 H21B 0.9603 . ?
C21 H21C 0.9598 . ?
C21A H21D 0.9599 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9598 . ?
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
C2 C3 C17 F2 132.8(11) . . . . ?
C2 C3 C17 F4 16.4(15) . . . . ?
C2 C3 C17 F6 -109.0(13) . . . . ?
C4 C3 C17 F2 -50.5(13) . . . . ?
C4 C3 C17 F4 -166.9(11) . . . . ?
C4 C3 C17 F6 67.7(14) . . . . ?
C4 C5 C6 C7 -176.2(9) . . . . ?
C4 C5 C6 C11 0.9(16) . . . . ?
C7 C6 C5 N1 1.3(12) . . . . ?
C7 C8 C12 N2 2.8(12) . . . . ?
C7 C8 C12 C13 -175.8(9) . . . . ?
C9 C8 C12 N2 -175.0(9) . . . . ?
C9 C8 C12 C13 6.4(16) . . . . ?
C9 C10 C18 C19 -126.8(14) . . . . ?
C9 C10 C18 C19A -173(2) . . . . ?
C9 C10 C18 C20 -14.0(16) . . . . ?
C9 C10 C18 C20A -62(2) . . . . ?
C9 C10 C18 C21 101.1(15) . . . . ?
C9 C10 C18 C21A 76.8(16) . . . . ?
C11 C6 C5 N1 178.4(9) . . . . ?
C11 C10 C18 C19 57.2(15) . . . . ?
C11 C10 C18 C19A 11(2) . . . . ?
C11 C10 C18 C20 170.1(13) . . . . ?
C11 C10 C18 C20A 122(2) . . . . ?
C11 C10 C18 C21 -74.9(16) . . . . ?
C11 C10 C18 C21A -99.1(16) . . . . ?
C13 C14 C22 F1 -161.8(10) . . . . ?
C13 C14 C22 F3 -42.5(16) . . . . ?
C13 C14 C22 F5 77.8(14) . . . . ?
C15 C14 C22 F1 20.6(15) . . . . ?
C15 C14 C22 F3 139.9(12) . . . . ?
C15 C14 C22 F5 -99.8(14) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9966(4)
2 0.0034(4)
