Deconvoluting capping ligand influence on photophysical properties in tetrathiafulvalene-based diradicaloids.
Lopez, Nathan E.; McNamara, Lauren E.; Anferov, Sophie W.; Anderson, John S.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 908–914; doi:10.1039/d4dt03305a

data_7717734
_publ_section_title
;
 Deconvoluting capping ligand influence on photophysical properties in
 tetrathiafulvalene-based diradicaloids.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              908
_journal_page_last               914
_journal_paper_doi               10.1039/d4dt03305a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         '2(C10 H8 Pt S4), 1.999(C32.026 H12.026 B F24)'
_chemical_formula_sum            'C84.04 H40.03 B2 F48 Pt2 S8'
_chemical_formula_weight         2629.89
_chemical_name_common            '[((NBD)Pt)2Ttftt](BArF4)2'
_chemical_name_systematic
'(\m-1,1',3,3'-tetrathiafulvalene-4,4',5,5'-tetrathiolato cation)-bis(norbornadiene)-di-platinum(ii) tetrakis[3,5-bis(trifluoromethyl)phenyl]borate'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-07
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-08-13 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                77.134(2)
_cell_angle_beta                 73.854(2)
_cell_angle_gamma                87.251(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4199(3)
_cell_length_b                   21.1332(5)
_cell_length_c                   21.2983(4)
_cell_measurement_reflns_used    24087
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      27.2870
_cell_measurement_theta_min      2.3200
_cell_volume                     5234.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -62.00  18.00   0.50   64.70    --    5.68 -34.00 -94.00  160
  2  \w     -7.00  67.00   0.50   64.70    --    5.68  34.00  63.00  148
  3  \w    -21.00  16.00   0.50   64.70    --   -4.59 -99.00-120.00   74
  4  \w    -77.00  -5.00   0.50   64.70    --   -4.59 -19.00 150.00  144
  5  \w    -20.00  28.00   0.50   64.70    --   -4.59 -99.00  90.00   96
  6  \w    -64.00  21.00   0.50   64.70    --    5.68 -57.00  30.00  170
  7  \w     44.00  77.00   0.50   64.70    --    5.68  57.00 150.00   66
  8  \w     -8.00  27.00   0.50   64.70    --    5.68  57.00 150.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0508055000
_diffrn_orient_matrix_UB_12      -0.0143344000
_diffrn_orient_matrix_UB_13      0.0046852000
_diffrn_orient_matrix_UB_21      0.0221151000
_diffrn_orient_matrix_UB_22      0.0040245000
_diffrn_orient_matrix_UB_23      -0.0351664000
_diffrn_orient_matrix_UB_31      0.0215743000
_diffrn_orient_matrix_UB_32      0.0310461000
_diffrn_orient_matrix_UB_33      -0.0018747000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            79602
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.324
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.955
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.344
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dull brownish green'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       plate
_exptl_crystal_F_000             2540
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         5.033
_refine_diff_density_min         -4.158
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1907
_refine_ls_number_reflns         22772
_refine_ls_number_restraints     7622
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1679
_refine_ls_R_factor_gt           0.1204
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0120P)^2^+105.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2149
_refine_ls_wR_factor_ref         0.2389
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14485
_reflns_number_total             22772
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03305a2.cif
_cod_data_source_block           lem_61a
_cod_depositor_comments
'Adding full bibliography for 7717733--7717738.cif.'
_cod_database_code               7717734
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         Pt2S8C80H60F48B2
_shelx_estimated_absorpt_t_max   0.866
_shelx_estimated_absorpt_t_min   0.377
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F84-C80
 1.32 with sigma of 0.01
 C63-F045
 2.4 with sigma of 0.02
 C82-F03G
 2.4 with sigma of 0.02
 C78A-C69A \\sim C76A-C69A
 with sigma of 0.02
 C78A-C74A \\sim C76A-C74A
 with sigma of 0.02
 C78A-C77A \\sim C76A-C77A
 with sigma of 0.02
 C78A-C79A \\sim C76A-C79A
 with sigma of 0.02
 C68A-C61A \\sim C86-C61A
 with sigma of 0.02
 C68A-C77 \\sim C86-C77
 with sigma of 0.02
 C68A-C82 \\sim C86-C82
 with sigma of 0.02
 C68A-C66A \\sim C86-C66A
 with sigma of 0.02
 C67A-F03G \\sim C83-F03G
 with sigma of 0.02
 C67A-F043 \\sim C83-F043
 with sigma of 0.02
 C67A-F51 \\sim C83-F51
 with sigma of 0.02
 C67A-F57 \\sim C83-F57
 with sigma of 0.02
 C67A-C66A \\sim C83-C66A
 with sigma of 0.02
 C67A-F02E \\sim C83-F02E
 with sigma of 0.02
 C67A-F68 \\sim C83-F68
 with sigma of 0.02
 C67A-C82 \\sim C83-C82
 with sigma of 0.02
 C67A-C66A \\sim C83-C82 \\sim C80-C79 \\sim C83A-C82A \\sim C80A-C79A \\sim
C75A-C74A \\sim C72A-C71A
 \\sim C75-C74 \\sim C72-C71 \\sim C67-C66 \\sim C64-C63 \\sim C64A-C63A \\sim
C59-C58 \\sim C56-C55 \\sim C24-
 C23 \\sim C32-C31 \\sim C35-C34 \\sim C27-C26 \\sim C48-C47 \\sim C43-C42
\\sim C51-C50 \\sim C40-C39
 with sigma of 0.005
 F00I-C51 \\sim F01O-C51 \\sim F00J-C51 \\sim F028-C48 \\sim F02Y-C48 \\sim
F02J-C48 \\sim F00E-C32 ~
 F00F-C32 \\sim F00D-C32 \\sim F00N-C24 \\sim F01A-C24 \\sim F00W-C24 \\sim
F00K-C35 \\sim F00X-C35 ~
 F032-C35 \\sim F02B-C40 \\sim F01I-C40 \\sim F020-C40 \\sim F01J-C43 \\sim
F00Y-C43 \\sim F00H-C43 ~
 F00V-C27 \\sim F018-C27 \\sim F01N-C27 \\sim F024-C56 \\sim F023-C56 \\sim
F00L-C56 \\sim F00R-C59 ~
 F01U-C59 \\sim F02P-C59 \\sim F015-C67 \\sim F02C-C67 \\sim F02D-C67 \\sim
F2-C72 \\sim F03L-C72 \\sim F8-
 C72 \\sim F029-C75A \\sim F63-C75A \\sim F43-C75A \\sim F054-C80A \\sim
F02Z-C80A \\sim F029-C80A ~
 F10-C83A \\sim F053-C83A \\sim F22-C83A \\sim F84-C80 \\sim F04A-C80 \\sim
F041-C80 \\sim F02E-C83 ~
 F57-C67A \\sim F03G-C83 \\sim F51-C67A \\sim F043-C67A \\sim F68-C83 \\sim
F03R-C72A \\sim F01Y-C72A ~
 F03F-C72A \\sim F38-C75 \\sim F1-C75 \\sim F50-C75 \\sim F33-C64A \\sim
F055-C64A \\sim F36-C64A ~
 F00Z-C64 \\sim F045-C64 \\sim F59-C64
 with sigma of 0.005
 C5-C4 \\sim C9-C10
 with sigma of 0.005
 C8-C7 \\sim C7-C6
 with sigma of 0.005
 C6-C5 \\sim C6-C10 \\sim C8-C4 \\sim C9-C8
 with sigma of 0.005
 Pt1-C5 \\sim Pt1-C4 \\sim Pt1-C9 \\sim Pt1-C10
 with sigma of 0.005
 Pt1-S1 \\sim Pt1A-S1A
 with sigma of 0.02
 Pt1-S2 \\sim Pt1A-S2A
 with sigma of 0.02
 S1-C1 \\sim S1A-C1A
 with sigma of 0.02
 S2-C2 \\sim S2A-C2A
 with sigma of 0.02
 S3-C1 \\sim S3A-C1A
 with sigma of 0.02
 S3-C3 \\sim S3A-C3A
 with sigma of 0.02
 S4-C2 \\sim S4A-C2A
 with sigma of 0.02
 S4-C3 \\sim S4A-C3A
 with sigma of 0.02
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 C4-C8 \\sim C4A-C8A
 with sigma of 0.02
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
 C6-C10 \\sim C6A-C10A
 with sigma of 0.02
 C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 Pt1-C1 \\sim Pt1A-C1A
 with sigma of 0.04
 Pt1-C2 \\sim Pt1A-C2A
 with sigma of 0.04
 Pt1-C4 \\sim Pt1A-C4A
 with sigma of 0.04
 Pt1-C5 \\sim Pt1A-C5A
 with sigma of 0.04
 Pt1-C6 \\sim Pt1A-C6A
 with sigma of 0.04
 Pt1-C8 \\sim Pt1A-C8A
 with sigma of 0.04
 Pt1-C9 \\sim Pt1A-C9A
 with sigma of 0.04
 Pt1-C10 \\sim Pt1A-C10A
 with sigma of 0.04
 S1-S2 \\sim S1A-S2A
 with sigma of 0.04
 S1-S3 \\sim S1A-S3A
 with sigma of 0.04
 S1-C2 \\sim S1A-C2A
 with sigma of 0.04
 S1-C4 \\sim S1A-C4A
 with sigma of 0.04
 S1-C5 \\sim S1A-C5A
 with sigma of 0.04
 S1-C9 \\sim S1A-C9A
 with sigma of 0.04
 S1-C10 \\sim S1A-C10A
 with sigma of 0.04
 S2-S4 \\sim S2A-S4A
 with sigma of 0.04
 S2-C1 \\sim S2A-C1A
 with sigma of 0.04
 S2-C4 \\sim S2A-C4A
 with sigma of 0.04
 S2-C5 \\sim S2A-C5A
 with sigma of 0.04
 S2-C9 \\sim S2A-C9A
 with sigma of 0.04
 S2-C10 \\sim S2A-C10A
 with sigma of 0.04
 S3-S4 \\sim S3A-S4A
 with sigma of 0.04
 S3-C2 \\sim S3A-C2A
 with sigma of 0.04
 S4-C1 \\sim S4A-C1A
 with sigma of 0.04
 C1-C3 \\sim C1A-C3A
 with sigma of 0.04
 C2-C3 \\sim C2A-C3A
 with sigma of 0.04
 C4-C5 \\sim C4A-C5A
 with sigma of 0.04
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C4-C7 \\sim C4A-C7A
 with sigma of 0.04
 C4-C9 \\sim C4A-C9A
 with sigma of 0.04
 C4-C10 \\sim C4A-C10A
 with sigma of 0.04
 C5-C7 \\sim C5A-C7A
 with sigma of 0.04
 C5-C8 \\sim C5A-C8A
 with sigma of 0.04
 C5-C9 \\sim C5A-C9A
 with sigma of 0.04
 C5-C10 \\sim C5A-C10A
 with sigma of 0.04
 C6-C8 \\sim C6A-C8A
 with sigma of 0.04
 C6-C9 \\sim C6A-C9A
 with sigma of 0.04
 C7-C9 \\sim C7A-C9A
 with sigma of 0.04
 C7-C10 \\sim C7A-C10A
 with sigma of 0.04
 C8-C10 \\sim C8A-C10A
 with sigma of 0.04
 C9-C10 \\sim C9A-C10A
 with sigma of 0.04
 Pt1A-S1A \\sim Pt1B-S1B
 with sigma of 0.02
 Pt1A-S2A \\sim Pt1B-S2B
 with sigma of 0.02
 S1A-C1A \\sim S1B-C1B
 with sigma of 0.02
 S2A-C2A \\sim S2B-C2B
 with sigma of 0.02
 S3A-C1A \\sim S3B-C1B
 with sigma of 0.02
 S3A-C3A \\sim S3B-C3B
 with sigma of 0.02
 S4A-C2A \\sim S4B-C2B
 with sigma of 0.02
 S4A-C3A \\sim S4B-C3B
 with sigma of 0.02
 C1A-C2A \\sim C1B-C2B
 with sigma of 0.02
 C4A-C8A \\sim C4B-C8B
 with sigma of 0.02
 C5A-C6A \\sim C5B-C6B
 with sigma of 0.02
 C6A-C7A \\sim C6B-C7B
 with sigma of 0.02
 C6A-C10A \\sim C6B-C10B
 with sigma of 0.02
 C7A-C8A \\sim C7B-C8B
 with sigma of 0.02
 C8A-C9A \\sim C8B-C9B
 with sigma of 0.02
 Pt1A-C1A \\sim Pt1B-C1B
 with sigma of 0.04
 Pt1A-C2A \\sim Pt1B-C2B
 with sigma of 0.04
 Pt1A-C4A \\sim Pt1B-C4B
 with sigma of 0.04
 Pt1A-C5A \\sim Pt1B-C5B
 with sigma of 0.04
 Pt1A-C6A \\sim Pt1B-C6B
 with sigma of 0.04
 Pt1A-C8A \\sim Pt1B-C8B
 with sigma of 0.04
 Pt1A-C9A \\sim Pt1B-C9B
 with sigma of 0.04
 Pt1A-C10A \\sim Pt1B-C10B
 with sigma of 0.04
 S1A-S2A \\sim S1B-S2B
 with sigma of 0.04
 S1A-S3A \\sim S1B-S3B
 with sigma of 0.04
 S1A-C2A \\sim S1B-C2B
 with sigma of 0.04
 S1A-C4A \\sim S1B-C4B
 with sigma of 0.04
 S1A-C5A \\sim S1B-C5B
 with sigma of 0.04
 S1A-C9A \\sim S1B-C9B
 with sigma of 0.04
 S1A-C10A \\sim S1B-C10B
 with sigma of 0.04
 S2A-S4A \\sim S2B-S4B
 with sigma of 0.04
 S2A-C1A \\sim S2B-C1B
 with sigma of 0.04
 S2A-C4A \\sim S2B-C4B
 with sigma of 0.04
 S2A-C5A \\sim S2B-C5B
 with sigma of 0.04
 S2A-C9A \\sim S2B-C9B
 with sigma of 0.04
 S2A-C10A \\sim S2B-C10B
 with sigma of 0.04
 S3A-S4A \\sim S3B-S4B
 with sigma of 0.04
 S3A-C2A \\sim S3B-C2B
 with sigma of 0.04
 S4A-C1A \\sim S4B-C1B
 with sigma of 0.04
 C1A-C3A \\sim C1B-C3B
 with sigma of 0.04
 C2A-C3A \\sim C2B-C3B
 with sigma of 0.04
 C4A-C5A \\sim C4B-C5B
 with sigma of 0.04
 C4A-C6A \\sim C4B-C6B
 with sigma of 0.04
 C4A-C7A \\sim C4B-C7B
 with sigma of 0.04
 C4A-C9A \\sim C4B-C9B
 with sigma of 0.04
 C4A-C10A \\sim C4B-C10B
 with sigma of 0.04
 C5A-C7A \\sim C5B-C7B
 with sigma of 0.04
 C5A-C8A \\sim C5B-C8B
 with sigma of 0.04
 C5A-C9A \\sim C5B-C9B
 with sigma of 0.04
 C5A-C10A \\sim C5B-C10B
 with sigma of 0.04
 C6A-C8A \\sim C6B-C8B
 with sigma of 0.04
 C6A-C9A \\sim C6B-C9B
 with sigma of 0.04
 C7A-C9A \\sim C7B-C9B
 with sigma of 0.04
 C7A-C10A \\sim C7B-C10B
 with sigma of 0.04
 C8A-C10A \\sim C8B-C10B
 with sigma of 0.04
 C9A-C10A \\sim C9B-C10B
 with sigma of 0.04
 F00I-C51 \\sim F3-C51A
 with sigma of 0.02
 F00J-C51 \\sim F4-C51A
 with sigma of 0.02
 F01O-C51 \\sim F01P-C51A
 with sigma of 0.02
 F02J-C48 \\sim F02K-C48A
 with sigma of 0.02
 F02Y-C48 \\sim F5-C48A
 with sigma of 0.02
 F028-C48 \\sim F0-C48A
 with sigma of 0.02
 C45-C46 \\sim C45-C46A
 with sigma of 0.02
 C45-C52 \\sim C45-C52A
 with sigma of 0.02
 C46-C47 \\sim C46A-C47A
 with sigma of 0.02
 C47-C48 \\sim C47A-C48A
 with sigma of 0.02
 C47-C49 \\sim C47A-C49A
 with sigma of 0.02
 C49-C50 \\sim C49A-C50A
 with sigma of 0.02
 C50-C51 \\sim C50A-C51A
 with sigma of 0.02
 C50-C52 \\sim C50A-C52A
 with sigma of 0.02
 F00I-F00J \\sim F3-F4
 with sigma of 0.04
 F00I-F01O \\sim F3-F01P
 with sigma of 0.04
 F00I-C50 \\sim F3-C50A
 with sigma of 0.04
 F00J-F01O \\sim F4-F01P
 with sigma of 0.04
 F00J-C50 \\sim F4-C50A
 with sigma of 0.04
 F01O-C50 \\sim F01P-C50A
 with sigma of 0.04
 F02J-F02Y \\sim F02K-F5
 with sigma of 0.04
 F02J-F028 \\sim F02K-F0
 with sigma of 0.04
 F02J-C47 \\sim F02K-C47A
 with sigma of 0.04
 F02Y-F028 \\sim F5-F0
 with sigma of 0.04
 F02Y-C47 \\sim F5-C47A
 with sigma of 0.04
 F028-C47 \\sim F0-C47A
 with sigma of 0.04
 C45-C47 \\sim C45-C47A
 with sigma of 0.04
 C45-C50 \\sim C45-C50A
 with sigma of 0.04
 C46-C48 \\sim C46A-C48A
 with sigma of 0.04
 C46-C49 \\sim C46A-C49A
 with sigma of 0.04
 C47-C50 \\sim C47A-C50A
 with sigma of 0.04
 C48-C49 \\sim C48A-C49A
 with sigma of 0.04
 C49-C51 \\sim C49A-C51A
 with sigma of 0.04
 C49-C52 \\sim C49A-C52A
 with sigma of 0.04
 C51-C52 \\sim C51A-C52A
 with sigma of 0.04
 F00V-C27 \\sim F7-C27
 with sigma of 0.02
 F01N-C27 \\sim F9-C27
 with sigma of 0.02
 F018-C27 \\sim F6-C27
 with sigma of 0.02
 F01I-C40 \\sim F13-C40
 with sigma of 0.02
 F02B-C40 \\sim F12-C40
 with sigma of 0.02
 F020-C40 \\sim F11-C40
 with sigma of 0.02
 C80-C79 \\sim C83A-C82A \\sim C80A-C79A \\sim C75A-C74A \\sim C72A-C71A \\sim
C75-C74 \\sim C72-C71 ~
 C67-C66 \\sim C64-C63 \\sim C64A-C63A \\sim C67A-C66A \\sim C83-C82
 with sigma of 0.02
 F041-C80 \\sim F04A-C80 \\sim F84-C80 \\sim F22-C83A \\sim F053-C83A \\sim
F10-C83A \\sim F029-C75A ~
 F02Z-C80A \\sim F43-C75A \\sim F054-C80A \\sim F63-C75A \\sim F029-C80A \\sim
F38-C75 \\sim F1-C75 ~
 F01Y-C72A \\sim F50-C75 \\sim F03R-C72A \\sim F03F-C72A \\sim F51-C67A \\sim
F03G-C83 \\sim F68-C83 ~
 F57-C67A \\sim F02E-C83 \\sim F043-C67A \\sim F045-C64 \\sim F59-C64 \\sim
F00Z-C64 \\sim F36-C64A ~
 F055-C64A \\sim F33-C64A \\sim F023-C56 \\sim F024-C56 \\sim F00L-C56 \\sim
F02P-C59 \\sim F01U-C59 ~
 F00R-C59 \\sim F02D-C67 \\sim F02C-C67 \\sim F8-C72 \\sim F015-C67 \\sim
F2-C72 \\sim F03L-C72
 with sigma of 0.01
 F04A-F84 \\sim F84-F041
 with sigma of 0.02
 F041-F04A \\sim F04A-F84 \\sim F84-F041
 with sigma of 0.02
 F68-F02E \\sim F68-F03G \\sim F02E-F03G
 with sigma of 0.02
 F51-F57 \\sim F57-F043 \\sim F043-F51
 with sigma of 0.02
 F33-F36 \\sim F36-F055 \\sim F055-F33
 with sigma of 0.02
 F00K-C35 \\sim F16-C35
 with sigma of 0.02
 F00X-C35 \\sim F15-C35
 with sigma of 0.02
 F032-C35 \\sim F14-C35
 with sigma of 0.02
 F029-C80A \\sim F17-C80A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F00L \\sim F01U \\sim F02P \\sim F023 \\sim F024 \\sim F029 \\sim C53 \\sim C54
\\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim B2 \\sim F1
\\sim F2 \\sim F02Z \\sim F03L \\sim F8 \\sim F10 \\sim F22 \\sim F33 \\sim F36
\\sim F38 \\sim F043 \\sim F50 \\sim F51 \\sim F053 \\sim F054 \\sim F055 \\sim
F57 \\sim C64A \\sim C67A \\sim C68A \\sim C61A \\sim C62A \\sim C63A \\sim
C65A \\sim C66A \\sim C69 \\sim C76 \\sim C74 \\sim C73 \\sim C71 \\sim C70
\\sim C72 \\sim C75 \\sim C77A \\sim C84A \\sim C82A \\sim C81A \\sim C79A
\\sim C78A \\sim C80A \\sim C83A \\sim F00Z \\sim F01Y \\sim F02C \\sim F02E
\\sim F03F \\sim F03G \\sim F03R \\sim F04A \\sim F015 \\sim F041 \\sim F43
\\sim F045 \\sim F59 \\sim F63 \\sim F68 \\sim F84 \\sim C61 \\sim C62 \\sim
C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69A \\sim C70A
\\sim C71A \\sim C73A \\sim C74A \\sim C76A \\sim C72A \\sim C75A \\sim C77
\\sim C78 \\sim C79 \\sim C81 \\sim C82 \\sim C86 \\sim C80 \\sim C83 \\sim
F00R \\sim F02D: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Pt1A \\sim S1A \\sim S2A \\sim S3A \\sim S4A \\sim C1A \\sim C2A \\sim C3A
\\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim C9A \\sim C10A \\sim
Pt1B \\sim S1B \\sim S2B \\sim S3B \\sim S4B \\sim C1B \\sim C2B \\sim C3B
\\sim C4B \\sim C5B \\sim C6B \\sim C7B \\sim C8B \\sim C9B \\sim C10B: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F00I \\sim F00J \\sim F01O \\sim F02J \\sim F02Y \\sim F028 \\sim C46 \\sim C47
\\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim F3 \\sim F4 \\sim F01P
\\sim F02K \\sim F5 \\sim F0 \\sim C46A \\sim C47A \\sim C48A \\sim C49A \\sim
C50A \\sim C51A \\sim C52A \\sim C45: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
F01I \\sim F02B \\sim F020 \\sim C40 \\sim F11 \\sim F12 \\sim F13: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C53 \\sim C61 \\sim C77 \\sim C54 \\sim C69A \\sim C55 \\sim C79A \\sim C56
\\sim C65 \\sim C57 \\sim C74A \\sim C58 \\sim C82 \\sim C59 \\sim C80A \\sim
C60 \\sim C63 \\sim C64A \\sim C67 \\sim C67A \\sim C71A \\sim C68A \\sim C72A
\\sim C61A \\sim C79 \\sim C62A \\sim C80 \\sim C63A \\sim C78A \\sim C65A
\\sim C83A \\sim C66A \\sim C62 \\sim C69 \\sim C64 \\sim C76 \\sim C66 \\sim
C74 \\sim C68 \\sim C73 \\sim C70A \\sim C71 \\sim C73A \\sim C70 \\sim C76A
\\sim C72 \\sim C75A \\sim C75 \\sim C78 \\sim C77A \\sim C81 \\sim C84A \\sim
C86 \\sim C82A \\sim C83 \\sim C81A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C53 \\sim F2 \\sim F84 \\sim C54 \\sim F00Z \\sim C55 \\sim F00L \\sim C56
\\sim F38 \\sim C57 \\sim F04A \\sim C58 \\sim C82 \\sim C59 \\sim F023 \\sim
C60 \\sim F10 \\sim C64A \\sim F053 \\sim C67A \\sim F02E \\sim C68A \\sim F045
\\sim C61A \\sim C79 \\sim C62A \\sim C80 \\sim C63A \\sim F01U \\sim C65A
\\sim F029 \\sim C66A \\sim F03L \\sim C69 \\sim F33 \\sim C76 \\sim F50 \\sim
C74 \\sim F055 \\sim C73 \\sim F02C \\sim C71 \\sim F03G \\sim C70 \\sim F041
\\sim C72 \\sim F63 \\sim C75 \\sim C78 \\sim C77A \\sim C81 \\sim C84A \\sim
C86 \\sim C82A \\sim C83 \\sim C81A \\sim F00R \\sim C79A \\sim F02P \\sim C78A
\\sim F024 \\sim C80A \\sim F1 \\sim C83A \\sim F02Z \\sim C61 \\sim F8 \\sim
C62 \\sim F22 \\sim C63 \\sim F36 \\sim C64 \\sim F043 \\sim C65 \\sim F51
\\sim C66 \\sim F054 \\sim C67 \\sim F57 \\sim C68 \\sim F01Y \\sim C69A \\sim
F02D \\sim C70A \\sim F03F \\sim C71A \\sim F03R \\sim C73A \\sim F015 \\sim
C74A \\sim F43 \\sim C76A \\sim F59 \\sim C72A \\sim F68 \\sim C75A \\sim C77:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F00K \\sim F00X \\sim F032 \\sim C35 \\sim F14 \\sim F15 \\sim F16: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
F63 \\sim C73A \\sim C74A \\sim C76A \\sim C75A \\sim F17 \\sim F43: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C83A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1B) = Uanis(C1A)
Uanis(Pt1A) = Uanis(Pt1B)
Uanis(C67A) = Uanis(C83)
Uanis(C75A) = Uanis(C80A)
Uanis(F16) = Uanis(F14)
Uanis(F00K) = Uanis(F14)
Uanis(F17) = Uanis(F029)
4. Rigid body (RIGU) restrains
 C9, C8, C7, C6, C10, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F00L, F01U, F02P, F023, F024, F029, C53, C54, C55, C56, C57, C58, C59, C60,
 B2, F1, F2, F02Z, F03L, F8, F10, F22, F33, F36, F38, F043, F50, F51, F053,
 F054, F055, F57, C64A, C67A, C68A, C61A, C62A, C63A, C65A, C66A, C69, C76, C74,
  C73, C71, C70, C72, C75, C77A, C84A, C82A, C81A, C79A, C78A, C80A, C83A, F00Z,
  F01Y, F02C, F02E, F03F, F03G, F03R, F04A, F015, F041, F43, F045, F59, F63,
 F68, F84, C61, C62, C63, C64, C65, C66, C67, C68, C69A, C70A, C71A, C73A, C74A,
  C76A, C72A, C75A, C77, C78, C79, C81, C82, C86, C80, C83, F00R, F02D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4, C5, C10, C9, C8, C6, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Pt1, S1, S2, S3, S4, C1, C2, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Pt1A, S1A, S2A, S3A, S4A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A,
 Pt1B, S1B, S2B, S3B, S4B, C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B, C9B, C10B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C10, C9, C8, C7, C6, C4, C5, Pt1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C52, F020, B1, F00K, C27, C32, F01A, C34, C41, F00X, C35, F00D, C21, C36,
 F028, C40, F00E, C29, C42, C48, F00Y, C49, F00I, F018, C50, F00H, F01I, F02Y,
 F02B, F01J, C23, F02J, C33, C39, C44, F00J, F01N, F032, C22, C25, C43, C46,
 F01O, C37, C45, C31, C47, F00W, F00F, C28, C24, F00N, C38, C26, F00V, C30, C51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F00I, F00J, F01O, F02J, F02Y, F028, C46, C47, C48, C49, C50, C51, C52, F3, F4,
  F01P, F02K, F5, F0, C46A, C47A, C48A, C49A, C50A, C51A, C52A, C45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F00V, F01N, F018, C27, F6, F7, F9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F01I, F02B, F020, C40, F11, F12, F13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C53, C61, C77, C54, C69A, C55, C79A, C56, C65, C57, C74A, C58, C82, C59, C80A,
  C60, C63, C64A, C67, C67A, C71A, C68A, C72A, C61A, C79, C62A, C80, C63A, C78A,
  C65A, C83A, C66A, C62, C69, C64, C76, C66, C74, C68, C73, C70A, C71, C73A,
 C70, C76A, C72, C75A, C75, C78, C77A, C81, C84A, C86, C82A, C83, C81A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C53, F2, F84, C54, F00Z, C55, F00L, C56, F38, C57, F04A, C58, C82, C59, F023,
 C60, F10, C64A, F053, C67A, F02E, C68A, F045, C61A, C79, C62A, C80, C63A, F01U,
  C65A, F029, C66A, F03L, C69, F33, C76, F50, C74, F055, C73, F02C, C71, F03G,
 C70, F041, C72, F63, C75, C78, C77A, C81, C84A, C86, C82A, C83, C81A, F00R,
 C79A, F02P, C78A, F024, C80A, F1, C83A, F02Z, C61, F8, C62, F22, C63, F36, C64,
  F043, C65, F51, C66, F054, C67, F57, C68, F01Y, C69A, F02D, C70A, F03F, C71A,
 F03R, C73A, F015, C74A, F43, C76A, F59, C72A, F68, C75A, C77
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F00K, F00X, F032, C35, F14, F15, F16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29, C30, C31, C33, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F63, C73A, C74A, C76A, C75A, F17, F43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Pt1B)=Sof(S1B)=Sof(S2B)=Sof(S3B)=Sof(S4B)=Sof(C1B)=Sof(C2B)=Sof(C3B)=
 Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7BA)=
 Sof(H7BB)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(H9B)=Sof(C10B)=Sof(H10B)=1-FVAR(1)
 Sof(Pt1A)=Sof(S1A)=Sof(S2A)=Sof(S3A)=Sof(S4A)=Sof(C1A)=Sof(C2A)=Sof(C3A)=
 Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7AA)=
 Sof(H7AB)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=FVAR(1)
 Sof(F3)=Sof(F4)=Sof(F01P)=Sof(F02K)=Sof(F5)=Sof(F0)=Sof(C46A)=Sof(H46A)=
 Sof(C47A)=Sof(C48A)=Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(C51A)=Sof(C52A)=
 Sof(H52A)=1-FVAR(2)
 Sof(F00I)=Sof(F00J)=Sof(F01O)=Sof(F02J)=Sof(F02Y)=Sof(F028)=Sof(C46)=Sof(H46)=
 Sof(C47)=Sof(C48)=Sof(C49)=Sof(H49)=Sof(C50)=Sof(C51)=Sof(C52)=Sof(H52)=FVAR(2)
 Sof(F6)=Sof(F7)=Sof(F9)=1-FVAR(3)
 Sof(F00V)=Sof(F01N)=Sof(F018)=FVAR(3)
 Sof(F11)=Sof(F12)=Sof(F13)=1-FVAR(4)
 Sof(F01I)=Sof(F02B)=Sof(F020)=FVAR(4)
 Sof(C78A)=Sof(H78A)=FVAR(5)
 Sof(F14)=Sof(F15)=Sof(F16)=1-FVAR(6)
 Sof(F00K)=Sof(F00X)=Sof(F032)=FVAR(6)
 Fixed Sof: F029(0.5) F1(0.5) F2(0.5) F02Z(0.5) F03L(0.5) F8(0.5) F10(0.5)
 F22(0.5) F33(0.5) F36(0.5) F38(0.5) F043(0.5) F50(0.5) F51(0.5) F053(0.5)
 F054(0.5) F055(0.5) F57(0.5) C64A(0.5) C67A(0.5) C68A(0.5) H68A(0.5) C61A(0.5)
 C62A(0.5) H62A(0.5) C63A(0.5) C65A(0.5) H65A(0.5) C66A(0.5) C69(0.5) C76(0.5)
 H76(0.5) C74(0.5) C73(0.5) H73(0.5) C71(0.5) C70(0.5) H70(0.5) C72(0.5)
 C75(0.5) C77A(0.5) C84A(0.5) H84A(0.5) C82A(0.5) C81A(0.5) H81A(0.5) C79A(0.5)
 C80A(0.5) C83A(0.5) F00Z(0.5) F01Y(0.5) F02C(0.5) F02D(0.5) F02E(0.5)
 F03F(0.5) F03G(0.5) F03R(0.5) F04A(0.5) F015(0.5) F041(0.5) F43(0.5) F045(0.5)
 F59(0.5) F63(0.5) F68(0.5) F84(0.5) C61(0.5) C62(0.5) H62(0.5) C63(0.5)
 C64(0.5) C65(0.5) H65(0.5) C66(0.5) C67(0.5) C68(0.5) H68(0.5) C69A(0.5)
 C70A(0.5) H70A(0.5) C71A(0.5) C73A(0.5) H73A(0.5) C74A(0.5) C76A(0.5)
 H76A(0.5) C72A(0.5) C75A(0.5) C77(0.5) C78(0.5) H78(0.5) C79(0.5) C81(0.5)
 H81(0.5) C82(0.5) C86(0.5) H86(0.5) C80(0.5) C83(0.5) F17(0.5)
6.a Ternary CH refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C4A(H4A), C5A(H5A),
 C6A(H6A), C8A(H8A), C9A(H9A), C10A(H10A), C4B(H4B), C5B(H5B), C6B(H6B),
 C8B(H8B), C9B(H9B), C10B(H10B)
6.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C7A(H7AA,H7AB), C7B(H7BA,H7BB)
6.c Aromatic/amide H refined with riding coordinates:
 C54(H54), C57(H57), C60(H60), C68A(H68A), C62A(H62A), C65A(H65A), C76(H76),
 C73(H73), C70(H70), C84A(H84A), C81A(H81A), C78A(H78A), C62(H62), C65(H65),
 C68(H68), C70A(H70A), C73A(H73A), C76A(H76A), C78(H78), C81(H81), C86(H86),
 C22(H22), C25(H25), C28(H28), C30(H30), C33(H33), C36(H36), C38(H38), C41(H41),
  C44(H44), C46(H46), C49(H49), C52(H52), C46A(H46A), C49A(H49A), C52A(H52A)
6.d Fitted hexagon refined as free rotating group:
 C68A(C61A,C62A,C63A,C65A,C66A), C69(C76,C74,C73,C71,C70), C77A(C84A,C82A,C81A,
 C79A,C78A), C69A(C70A,C71A,C73A,C74A,C76A), C77(C78,C79,C81,C82,C86)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              68399
_shelx_fab_checksum              70721
_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 1.329
_oxdiff_exptl_absorpt_empirical_full_min 0.811