#------------------------------------------------------------------------------
#$Date: 2023-08-23 04:17:35 +0300 (Wed, 23 Aug 2023) $
#$Revision: 285846 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/72/7247240.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_7247240
loop_
_publ_author_name
'Li, Depeng'
'Guan, Qingqing'
'Hu, Xiaoyun'
'Su, Yuhong'
'Su, Zhen'
_publ_section_title
;
 Reversible and irreversible stimuli-responsive chromism of a
 square-planar platinum(ii) salt
;
_journal_issue                   36
_journal_name_full               'RSC Advances'
_journal_page_first              24878
_journal_page_last               24886
_journal_paper_doi               10.1039/D3RA03554A
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C16 H11 N4 O Pt, C F3 O3 S, 0.5(H2 O)'
_chemical_formula_sum            'C17 H12 F3 N4 O4.5 Pt S'
_chemical_formula_weight         628.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-09
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-05-18 deposited with the CCDC.	2023-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.6080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.78310(10)
_cell_length_b                   23.8581(3)
_cell_length_c                   23.5997(3)
_cell_measurement_reflns_used    12957
_cell_measurement_temperature    292.99(11)
_cell_measurement_theta_max      71.3830
_cell_measurement_theta_min      2.6530
_cell_volume                     3817.68(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.99(11)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     40.00  84.00   0.50    0.50    --   42.30  57.00-180.00   88
  2  ω     82.00 108.00   0.50    0.50    --   42.30  77.00-120.00   52
  3  ω    106.00 132.00   0.50    0.50    --   42.30  77.00-180.00   52
  4  ω     85.00 132.00   0.50    0.50    --   42.30  77.00 -60.00   94
  5  ω     22.00  48.00   0.50    0.50    --   42.30 -82.00 -90.00   52
  6  ω    -33.00  86.00   0.50    0.50    --   42.30 -82.00  30.00  238
  7  ω    -32.00  19.00   0.50    0.50    --   42.30 -82.00 -90.00  102
  8  ω     16.00 111.00   0.50    0.50    --  101.60 -82.00   0.00  190
  9  ω     30.00  56.00   0.50    0.50    --  101.60 -82.00 120.00   52
 10  ω     12.00 124.00   0.50    0.50    --  101.60 -63.00-150.00  224
 11  ω     70.00 189.00   0.50    0.50    --  101.60  50.00-180.00  238
 12  ω     28.00 111.00   0.50    0.50    --  101.60 -82.00  90.00  166
 13  ω     67.00 115.00   0.50    0.50    --  101.60 -82.00 120.00   96
 14  ω     19.00  45.00   0.50    0.50    --  101.60 -82.00  30.00   52
 15  ω     79.00 104.00   0.50    0.50    --  101.60 -82.00  30.00   50
 16  ω     69.00 191.00   0.50    0.50    --  101.60  12.00 120.00  244
 17  ω     73.00 101.00   0.50    0.50    --  101.60 -82.00 -30.00   56
 18  ω     29.00  55.00   0.50    0.50    --  101.60  12.00 120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0466466000
_diffrn_orient_matrix_UB_12      0.0256489000
_diffrn_orient_matrix_UB_13      0.0580225000
_diffrn_orient_matrix_UB_21      -0.0076041000
_diffrn_orient_matrix_UB_22      -0.0591451000
_diffrn_orient_matrix_UB_23      0.0259742000
_diffrn_orient_matrix_UB_31      0.2223059000
_diffrn_orient_matrix_UB_32      0.0033844000
_diffrn_orient_matrix_UB_33      0.0149339000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21395
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.709
_diffrn_reflns_theta_min         2.634
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    15.394
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    2.187
_exptl_crystal_description       prism
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         7263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0654P)²+1.2335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1063
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6391
_reflns_number_total             7263
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra03554a2.cif
_cod_data_source_block           xj-2
_cod_original_formula_sum        'C17 H12 F3 N4 O4.50 Pt S'
_cod_database_code               7247240
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24),
  C25(H25), C28(H28), C29(H29), C30(H30), C31(H31)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.014
_oxdiff_exptl_absorpt_empirical_full_min 0.574
loop_
_space_group_symop_operation_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 0.28733(3) 0.77308(2) 0.63113(2) 0.04748(9) Uani 1 1 d . . . . .
O2 O 0.3200(9) 0.7737(2) 0.7160(2) 0.0915(16) Uani 1 1 d . . . . .
N1 N 0.2965(6) 0.85652(19) 0.61703(19) 0.0534(9) Uani 1 1 d . . . . .
N2 N 0.2554(6) 0.77254(18) 0.54986(19) 0.0531(10) Uani 1 1 d . . . . .
N3 N 0.2695(6) 0.6900(2) 0.6190(2) 0.0571(10) Uani 1 1 d . . . . .
N4 N 0.3750(11) 0.7711(2) 0.8132(2) 0.0883(18) Uani 1 1 d . . . . .
C1 C 0.2778(8) 0.8696(2) 0.5618(2) 0.0582(12) Uani 1 1 d . . . . .
C2 C 0.2864(10) 0.9255(3) 0.5449(3) 0.0784(17) Uani 1 1 d . . . . .
H2 H 0.274629 0.934772 0.506673 0.094 Uiso 1 1 calc R U . . .
C3 C 0.3125(10) 0.9667(3) 0.5850(4) 0.0836(19) Uani 1 1 d . . . . .
H3 H 0.317201 1.004178 0.574113 0.100 Uiso 1 1 calc R U . . .
C4 C 0.3314(11) 0.9526(3) 0.6405(3) 0.0825(18) Uani 1 1 d . . . . .
H4 H 0.350138 0.980190 0.668001 0.099 Uiso 1 1 calc R U . . .
C5 C 0.3225(8) 0.8968(3) 0.6560(3) 0.0645(13) Uani 1 1 d . . . . .
H5 H 0.334739 0.887116 0.694087 0.077 Uiso 1 1 calc R U . . .
C6 C 0.2564(8) 0.8226(2) 0.5223(2) 0.0585(13) Uani 1 1 d . . . . .
C7 C 0.2331(10) 0.8213(3) 0.4646(3) 0.0764(17) Uani 1 1 d . . . . .
H7 H 0.226466 0.854746 0.444342 0.092 Uiso 1 1 calc R U . . .
C8 C 0.2197(11) 0.7723(3) 0.4371(3) 0.082(2) Uani 1 1 d . . . . .
H8 H 0.209233 0.772456 0.397685 0.099 Uiso 1 1 calc R U . . .
C9 C 0.2208(10) 0.7215(3) 0.4652(3) 0.0744(18) Uani 1 1 d . . . . .
H9 H 0.209586 0.687843 0.445407 0.089 Uiso 1 1 calc R U . . .
C10 C 0.2394(9) 0.7224(2) 0.5243(3) 0.0600(15) Uani 1 1 d . . . . .
C11 C 0.2475(8) 0.6754(2) 0.5629(3) 0.0604(13) Uani 1 1 d . . . . .
C12 C 0.2404(9) 0.6192(3) 0.5476(4) 0.0781(19) Uani 1 1 d . . . . .
H12 H 0.230739 0.609253 0.509525 0.094 Uiso 1 1 calc R U . . .
C13 C 0.2474(10) 0.5786(3) 0.5882(4) 0.091(2) Uani 1 1 d . . . . .
H13 H 0.239387 0.541009 0.577848 0.109 Uiso 1 1 calc R U . . .
C14 C 0.2665(10) 0.5933(3) 0.6445(4) 0.087(2) Uani 1 1 d . . . . .
H14 H 0.271915 0.565817 0.672428 0.105 Uiso 1 1 calc R U . . .
C15 C 0.2772(8) 0.6489(3) 0.6588(3) 0.0716(16) Uani 1 1 d . . . . .
H15 H 0.290294 0.658721 0.696806 0.086 Uiso 1 1 calc R U . . .
C16 C 0.3435(11) 0.7722(3) 0.7634(3) 0.0689(16) Uani 1 1 d . . . . .
Pt2 Pt 0.77580(3) 0.78003(2) 0.60654(2) 0.05307(9) Uani 1 1 d . . . . .
O1 O 0.7687(8) 0.8491(2) 0.5593(3) 0.1020(16) Uani 1 1 d . . . . .
N5 N 0.7842(6) 0.7130(2) 0.6525(2) 0.0575(10) Uani 1 1 d . . . . .
N6 N 0.7453(7) 0.7224(2) 0.5436(2) 0.0652(13) Uani 1 1 d . . . . .
N7 N 0.8076(6) 0.8159(2) 0.68321(19) 0.0605(11) Uani 1 1 d . . . . .
N8 N 0.7866(13) 0.9231(4) 0.4981(4) 0.155(4) Uani 1 1 d . . . . .
C17 C 0.7246(11) 0.7313(4) 0.4888(3) 0.081(2) Uani 1 1 d . . . . .
H17 H 0.722867 0.767917 0.475266 0.097 Uiso 1 1 calc R U . . .
C18 C 0.7051(11) 0.6870(5) 0.4507(4) 0.100(3) Uani 1 1 d . . . . .
H18 H 0.686875 0.694432 0.412269 0.121 Uiso 1 1 calc R U . . .
C19 C 0.7121(12) 0.6355(5) 0.4683(4) 0.112(3) Uani 1 1 d . . . . .
H19 H 0.702789 0.606201 0.442356 0.134 Uiso 1 1 calc R U . . .
C20 C 0.7338(10) 0.6241(4) 0.5267(4) 0.094(2) Uani 1 1 d . . . . .
H20 H 0.737584 0.587326 0.539730 0.112 Uiso 1 1 calc R U . . .
C21 C 0.7493(8) 0.6682(3) 0.5644(3) 0.0720(17) Uani 1 1 d . . . . .
C22 C 0.7687(8) 0.6625(3) 0.6254(3) 0.0667(15) Uani 1 1 d . . . . .
C23 C 0.7724(10) 0.6148(3) 0.6568(4) 0.085(2) Uani 1 1 d . . . . .
H23 H 0.764325 0.579793 0.639635 0.101 Uiso 1 1 calc R U . . .
C24 C 0.7883(11) 0.6199(4) 0.7145(5) 0.103(3) Uani 1 1 d . . . . .
H24 H 0.787605 0.587408 0.736292 0.124 Uiso 1 1 calc R U . . .
C25 C 0.8055(10) 0.6708(4) 0.7420(3) 0.091(2) Uani 1 1 d . . . . .
H25 H 0.817417 0.673005 0.781269 0.109 Uiso 1 1 calc R U . . .
C26 C 0.8042(9) 0.7188(3) 0.7084(3) 0.0660(15) Uani 1 1 d . . . . .
C27 C 0.8189(9) 0.7778(3) 0.7259(3) 0.0645(16) Uani 1 1 d . . . . .
C28 C 0.8493(10) 0.7957(4) 0.7814(3) 0.087(2) Uani 1 1 d . . . . .
H28 H 0.860362 0.769320 0.810356 0.104 Uiso 1 1 calc R U . . .
C29 C 0.8632(11) 0.8508(4) 0.7940(3) 0.100(3) Uani 1 1 d . . . . .
H29 H 0.883293 0.862662 0.831200 0.120 Uiso 1 1 calc R U . . .
C30 C 0.8469(12) 0.8886(4) 0.7506(4) 0.100(2) Uani 1 1 d . . . . .
H30 H 0.853938 0.926738 0.758520 0.120 Uiso 1 1 calc R U . . .
C31 C 0.8200(9) 0.8707(3) 0.6949(3) 0.0770(17) Uani 1 1 d . . . . .
H31 H 0.810728 0.896874 0.665710 0.092 Uiso 1 1 calc R U . . .
C32 C 0.7743(12) 0.8864(4) 0.5283(3) 0.095(2) Uani 1 1 d . . . . .
S1 S 0.6761(3) 0.41175(8) 0.17810(8) 0.0887(5) Uani 1 1 d . . . . .
F1 F 0.9864(10) 0.4722(3) 0.1981(3) 0.168(3) Uani 1 1 d . . . . .
F2 F 0.8024(10) 0.5030(3) 0.1349(4) 0.172(3) Uani 1 1 d . . . . .
F3 F 0.9778(13) 0.4311(4) 0.1200(4) 0.210(4) Uani 1 1 d . . . . .
O3 O 0.5829(13) 0.4473(4) 0.2209(3) 0.176(4) Uani 1 1 d . . . . .
O4 O 0.7655(12) 0.3644(3) 0.1967(5) 0.181(4) Uani 1 1 d . . . . .
O5 O 0.5535(9) 0.4084(3) 0.1282(3) 0.116(2) Uani 1 1 d . . . . .
C33 C 0.8596(14) 0.4566(4) 0.1570(4) 0.098(2) Uani 1 1 d . . . . .
S2 S 0.8205(3) 0.45445(6) 0.60977(7) 0.0762(4) Uani 1 1 d . . . . .
F4 F 0.5621(12) 0.4856(3) 0.6817(4) 0.203(4) Uani 1 1 d . . . . .
F5 F 0.4929(11) 0.4133(5) 0.6411(4) 0.236(5) Uani 1 1 d . . . . .
F6 F 0.7006(9) 0.4092(3) 0.7031(2) 0.135(2) Uani 1 1 d . . . . .
O6 O 0.9704(12) 0.4821(3) 0.6433(4) 0.146(3) Uani 1 1 d . . . . .
O7 O 0.7281(12) 0.4895(3) 0.5714(3) 0.158(3) Uani 1 1 d . . . . .
O8 O 0.8778(11) 0.4010(2) 0.5927(2) 0.122(2) Uani 1 1 d . . . . .
C34 C 0.6409(12) 0.4421(4) 0.6624(3) 0.088(2) Uani 1 1 d . . . . .
O9 O 0.704(2) 0.8116(5) 0.3811(4) 0.204(5) Uani 1 1 d G . . . .
H9A H 0.708424 0.839124 0.403923 0.306 Uiso 1 1 d G U . . .
H9B H 0.584874 0.831758 0.378183 0.306 Uiso 1 1 d G U . . .
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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
O2 Pt1 N1 98.87(19) . . ?
N2 Pt1 O2 179.9(2) . . ?
N2 Pt1 N1 81.11(18) . . ?
N2 Pt1 N3 81.18(19) . . ?
N3 Pt1 O2 98.8(2) . . ?
N3 Pt1 N1 162.3(2) . . ?
C16 O2 Pt1 177.1(6) . . ?
C1 N1 Pt1 112.7(4) . . ?
C5 N1 Pt1 126.8(4) . . ?
C5 N1 C1 120.5(5) . . ?
C6 N2 Pt1 118.0(4) . . ?
C10 N2 Pt1 117.3(4) . . ?
C10 N2 C6 124.7(5) . . ?
C11 N3 Pt1 113.1(4) . . ?
C15 N3 Pt1 128.0(5) . . ?
C15 N3 C11 118.9(6) . . ?
N1 C1 C2 119.7(6) . . ?
N1 C1 C6 116.4(5) . . ?
C2 C1 C6 123.8(6) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(7) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(6) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(6) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.1(6) . . ?
N1 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
N2 C6 C1 111.8(5) . . ?
N2 C6 C7 117.1(6) . . ?
C7 C6 C1 131.1(6) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(7) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 118.9 . . ?
C7 C8 C9 122.3(6) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 H9 121.2 . . ?
C8 C9 C10 117.7(6) . . ?
C10 C9 H9 121.2 . . ?
N2 C10 C9 117.8(6) . . ?
N2 C10 C11 114.1(6) . . ?
C9 C10 C11 128.2(6) . . ?
N3 C11 C10 114.3(5) . . ?
N3 C11 C12 119.8(6) . . ?
C12 C11 C10 125.9(6) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(8) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(7) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(7) . . ?
C15 C14 H14 120.4 . . ?
N3 C15 C14 122.0(7) . . ?
N3 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
O2 C16 N4 177.8(9) . . ?
O1 Pt2 N6 98.7(2) . . ?
O1 Pt2 N7 98.7(2) . . ?
N5 Pt2 O1 179.7(2) . . ?
N5 Pt2 N6 81.4(2) . . ?
N5 Pt2 N7 81.2(2) . . ?
N7 Pt2 N6 162.6(2) . . ?
C32 O1 Pt2 173.6(7) . . ?
C22 N5 Pt2 117.8(4) . . ?
C26 N5 Pt2 118.0(4) . . ?
C26 N5 C22 124.1(5) . . ?
C17 N6 Pt2 128.0(5) . . ?
C17 N6 C21 120.1(6) . . ?
C21 N6 Pt2 111.9(4) . . ?
C27 N7 Pt2 112.6(4) . . ?
C31 N7 Pt2 127.4(5) . . ?
C31 N7 C27 120.0(5) . . ?
N6 C17 H17 119.4 . . ?
N6 C17 C18 121.2(8) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(9) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(9) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.2(9) . . ?
C21 C20 H20 120.4 . . ?
N6 C21 C22 116.1(6) . . ?
C20 C21 N6 118.9(7) . . ?
C20 C21 C22 124.9(7) . . ?
N5 C22 C21 112.7(5) . . ?
C23 C22 N5 118.9(7) . . ?
C23 C22 C21 128.4(7) . . ?
C22 C23 H23 121.0 . . ?
C22 C23 C24 118.0(8) . . ?
C24 C23 H23 121.0 . . ?
C23 C24 H24 118.4 . . ?
C23 C24 C25 123.2(8) . . ?
C25 C24 H24 118.4 . . ?
C24 C25 H25 121.4 . . ?
C24 C25 C26 117.3(8) . . ?
C26 C25 H25 121.4 . . ?
N5 C26 C25 118.5(7) . . ?
N5 C26 C27 112.6(5) . . ?
C25 C26 C27 129.0(7) . . ?
N7 C27 C26 115.6(5) . . ?
N7 C27 C28 119.8(7) . . ?
C28 C27 C26 124.5(7) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(8) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.8 . . ?
C28 C29 C30 118.4(7) . . ?
C30 C29 H29 120.8 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.8(8) . . ?
C31 C30 H30 119.6 . . ?
N7 C31 C30 120.0(8) . . ?
N7 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
N8 C32 O1 177.6(10) . . ?
O3 S1 C33 99.6(5) . . ?
O4 S1 O3 117.2(6) . . ?
O4 S1 O5 117.9(5) . . ?
O4 S1 C33 107.0(5) . . ?
O5 S1 O3 110.3(5) . . ?
O5 S1 C33 101.9(4) . . ?
F1 C33 S1 114.9(6) . . ?
F1 C33 F3 102.4(8) . . ?
F2 C33 S1 116.2(7) . . ?
F2 C33 F1 103.8(8) . . ?
F2 C33 F3 107.7(9) . . ?
F3 C33 S1 110.8(7) . . ?
O6 S2 C34 100.3(4) . . ?
O7 S2 O6 112.8(5) . . ?
O7 S2 O8 119.6(5) . . ?
O7 S2 C34 104.5(4) . . ?
O8 S2 O6 112.4(5) . . ?
O8 S2 C34 104.5(4) . . ?
F4 C34 S2 114.8(7) . . ?
F4 C34 F5 104.1(9) . . ?
F4 C34 F6 111.0(8) . . ?
F5 C34 S2 110.6(6) . . ?
F6 C34 S2 114.2(6) . . ?
F6 C34 F5 100.8(8) . . ?
H9A O9 H9B 70.4 . . ?
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 O2 2.010(5) . ?
Pt1 N1 2.019(4) . ?
Pt1 N2 1.924(4) . ?
Pt1 N3 2.005(5) . ?
O2 C16 1.125(8) . ?
N1 C1 1.344(7) . ?
N1 C5 1.339(7) . ?
N2 C6 1.359(7) . ?
N2 C10 1.343(7) . ?
N3 C11 1.374(8) . ?
N3 C15 1.358(8) . ?
N4 C16 1.190(8) . ?
C1 C2 1.393(8) . ?
C1 C6 1.462(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.356(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.367(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.341(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.399(10) . ?
C10 C11 1.443(9) . ?
C11 C12 1.389(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.362(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.377(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.370(10) . ?
C15 H15 0.9300 . ?
Pt2 O1 1.989(6) . ?
Pt2 N5 1.933(5) . ?
Pt2 N6 2.031(5) . ?
Pt2 N7 2.008(5) . ?
O1 C32 1.154(8) . ?
N5 C22 1.366(8) . ?
N5 C26 1.330(9) . ?
N6 C17 1.313(9) . ?
N6 C21 1.384(9) . ?
N7 C27 1.358(8) . ?
N7 C31 1.338(8) . ?
N8 C32 1.135(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.297(13) . ?
C19 H19 0.9300 . ?
C19 C20 1.410(13) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(10) . ?
C21 C22 1.450(10) . ?
C22 C23 1.357(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.368(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(13) . ?
C25 H25 0.9300 . ?
C25 C26 1.392(9) . ?
C26 C27 1.468(9) . ?
C27 C28 1.388(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.350(12) . ?
C29 H29 0.9300 . ?
C29 C30 1.366(13) . ?
C30 H30 0.9300 . ?
C30 C31 1.390(10) . ?
C31 H31 0.9300 . ?
S1 O3 1.475(8) . ?
S1 O4 1.350(7) . ?
S1 O5 1.425(6) . ?
S1 C33 1.725(9) . ?
F1 C33 1.330(9) . ?
F2 C33 1.281(10) . ?
F3 C33 1.348(11) . ?
S2 O6 1.432(7) . ?
S2 O7 1.371(6) . ?
S2 O8 1.396(5) . ?
S2 C34 1.789(8) . ?
F4 C34 1.259(10) . ?
F5 C34 1.305(10) . ?
F6 C34 1.296(8) . ?
O9 H9A 0.8497 . ?
O9 H9B 0.9434 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 N1 C1 C2 -178.3(5) . . . . ?
Pt1 N1 C1 C6 -0.6(6) . . . . ?
Pt1 N1 C5 C4 178.2(5) . . . . ?
Pt1 N2 C6 C1 -1.5(6) . . . . ?
Pt1 N2 C6 C7 -179.8(4) . . . . ?
Pt1 N2 C10 C9 -178.5(5) . . . . ?
Pt1 N2 C10 C11 0.4(7) . . . . ?
Pt1 N3 C11 C10 -0.7(6) . . . . ?
Pt1 N3 C11 C12 177.6(4) . . . . ?
Pt1 N3 C15 C14 -178.9(5) . . . . ?
N1 C1 C2 C3 -0.5(10) . . . . ?
N1 C1 C6 N2 1.3(7) . . . . ?
N1 C1 C6 C7 179.4(6) . . . . ?
N2 C6 C7 C8 -3.1(10) . . . . ?
N2 C10 C11 N3 0.2(8) . . . . ?
N2 C10 C11 C12 -178.0(5) . . . . ?
N3 C11 C12 C13 2.5(9) . . . . ?
C1 N1 C5 C4 -0.2(9) . . . . ?
C1 C2 C3 C4 0.6(11) . . . . ?
C1 C6 C7 C8 178.9(6) . . . . ?
C2 C1 C6 N2 178.9(6) . . . . ?
C2 C1 C6 C7 -3.0(11) . . . . ?
C2 C3 C4 C5 -0.5(11) . . . . ?
C3 C4 C5 N1 0.3(10) . . . . ?
C5 N1 C1 C2 0.3(8) . . . . ?
C5 N1 C1 C6 178.1(5) . . . . ?
C6 N2 C10 C9 -0.6(9) . . . . ?
C6 N2 C10 C11 178.4(5) . . . . ?
C6 C1 C2 C3 -178.1(6) . . . . ?
C6 C7 C8 C9 2.6(12) . . . . ?
C7 C8 C9 C10 -0.9(12) . . . . ?
C8 C9 C10 N2 -0.2(10) . . . . ?
C8 C9 C10 C11 -179.0(6) . . . . ?
C9 C10 C11 N3 179.0(6) . . . . ?
C9 C10 C11 C12 0.9(11) . . . . ?
C10 N2 C6 C1 -179.4(5) . . . . ?
C10 N2 C6 C7 2.2(9) . . . . ?
C10 C11 C12 C13 -179.4(6) . . . . ?
C11 N3 C15 C14 0.9(8) . . . . ?
C11 C12 C13 C14 -1.6(10) . . . . ?
C12 C13 C14 C15 0.3(11) . . . . ?
C13 C14 C15 N3 0.1(10) . . . . ?
C15 N3 C11 C10 179.5(5) . . . . ?
C15 N3 C11 C12 -2.2(8) . . . . ?
Pt2 N5 C22 C21 0.4(6) . . . . ?
Pt2 N5 C22 C23 -179.4(5) . . . . ?
Pt2 N5 C26 C25 178.4(4) . . . . ?
Pt2 N5 C26 C27 -0.6(7) . . . . ?
Pt2 N6 C17 C18 -180.0(5) . . . . ?
Pt2 N6 C21 C20 -178.9(5) . . . . ?
Pt2 N6 C21 C22 1.5(7) . . . . ?
Pt2 N7 C27 C26 -0.6(7) . . . . ?
Pt2 N7 C27 C28 177.3(5) . . . . ?
Pt2 N7 C31 C30 -178.4(5) . . . . ?
N5 C22 C23 C24 1.0(10) . . . . ?
N5 C26 C27 N7 0.8(8) . . . . ?
N5 C26 C27 C28 -177.0(6) . . . . ?
N6 C17 C18 C19 -1.8(12) . . . . ?
N6 C21 C22 N5 -1.3(8) . . . . ?
N6 C21 C22 C23 178.5(6) . . . . ?
N7 C27 C28 C29 1.6(11) . . . . ?
C17 N6 C21 C20 0.8(9) . . . . ?
C17 N6 C21 C22 -178.8(6) . . . . ?
C17 C18 C19 C20 1.9(13) . . . . ?
C18 C19 C20 C21 -0.7(12) . . . . ?
C19 C20 C21 N6 -0.7(10) . . . . ?
C19 C20 C21 C22 178.9(6) . . . . ?
C20 C21 C22 N5 179.1(6) . . . . ?
C20 C21 C22 C23 -1.1(11) . . . . ?
C21 N6 C17 C18 0.4(10) . . . . ?
C21 C22 C23 C24 -178.7(7) . . . . ?
C22 N5 C26 C25 -1.4(9) . . . . ?
C22 N5 C26 C27 179.6(5) . . . . ?
C22 C23 C24 C25 -1.6(12) . . . . ?
C23 C24 C25 C26 0.6(12) . . . . ?
C24 C25 C26 N5 0.8(10) . . . . ?
C24 C25 C26 C27 179.7(7) . . . . ?
C25 C26 C27 N7 -178.1(6) . . . . ?
C25 C26 C27 C28 4.1(11) . . . . ?
C26 N5 C22 C21 -179.7(5) . . . . ?
C26 N5 C22 C23 0.4(9) . . . . ?
C26 C27 C28 C29 179.3(6) . . . . ?
C27 N7 C31 C30 0.7(9) . . . . ?
C27 C28 C29 C30 -0.1(12) . . . . ?
C28 C29 C30 C31 -1.0(12) . . . . ?
C29 C30 C31 N7 0.8(12) . . . . ?
C31 N7 C27 C26 -179.8(5) . . . . ?
C31 N7 C27 C28 -1.9(9) . . . . ?
O3 S1 C33 F1 59.9(8) . . . . ?
O3 S1 C33 F2 -61.4(8) . . . . ?
O3 S1 C33 F3 175.3(8) . . . . ?
O4 S1 C33 F1 -62.5(9) . . . . ?
O4 S1 C33 F2 176.1(8) . . . . ?
O4 S1 C33 F3 52.8(9) . . . . ?
O5 S1 C33 F1 173.1(7) . . . . ?
O5 S1 C33 F2 51.8(8) . . . . ?
O5 S1 C33 F3 -71.5(8) . . . . ?
O6 S2 C34 F4 66.7(8) . . . . ?
O6 S2 C34 F5 -176.0(8) . . . . ?
O6 S2 C34 F6 -63.2(7) . . . . ?
O7 S2 C34 F4 -50.3(9) . . . . ?
O7 S2 C34 F5 67.0(9) . . . . ?
O7 S2 C34 F6 179.8(7) . . . . ?
O8 S2 C34 F4 -176.7(8) . . . . ?
O8 S2 C34 F5 -59.3(8) . . . . ?
O8 S2 C34 F6 53.4(8) . . . . ?
