#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:18:43 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262689 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/03/7060354.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_7060354
loop_
_publ_author_name
'Katkova, Svetlana A.'
'Luzyanin, Konstantin V.'
'Novikov, Alexander S.'
'Kinzhalov, Mikhail A.'
_publ_section_title
;
 Modulation of luminescence properties for
 [cyclometalated]-PtII(isocyanide) complexes upon co-crystallisation with
 halosubstituted perfluorinated arenes
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2948
_journal_page_last               2952
_journal_paper_doi               10.1039/D0NJ05457G
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C26 H17 Cl N2 Pt, Br2 C6 F4'
_chemical_formula_sum            'C32 H17 Br2 Cl F4 N2 Pt'
_chemical_formula_weight         895.84
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-08-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-16 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.5510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.4886(3)
_cell_length_b                   7.16100(10)
_cell_length_c                   34.3172(4)
_cell_measurement_reflns_used    18592
_cell_measurement_temperature    122.0(9)
_cell_measurement_theta_max      72.6230
_cell_measurement_theta_min      1.8690
_cell_volume                     5771.95(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.0(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00 -54.00   0.50    0.24    --  -38.82 -43.00 -80.00   52
  2  ω    -31.00  25.00   0.50    0.24    --  -38.82  43.00  71.00  112
  3  ω    -48.00 -23.00   0.50    0.24    --  -38.82 -43.00 -80.00   50
  4  ω     71.00  97.00   0.50    0.24    --   38.82  43.00  71.00   52
  5  ω     39.00 119.00   0.50    0.95    --  104.92 -43.00 -80.00  160
  6  ω     89.00 156.00   0.50    0.95    --  104.92  43.00  71.00  134
  7  ω    -50.00 -25.00   0.50    0.24    --  -38.82 -43.00 120.00   50
  8  ω    -58.00  33.00   0.50    0.24    --  -38.82  21.00  60.00  182
  9  ω    -61.00 -17.00   0.50    0.24    --  -38.82 -77.00 120.00   88
 10  ω    -52.00  19.00   0.50    0.24    --  -38.82  21.00-120.00  142
 11  ω   -100.00 -63.00   0.50    0.24    --  -38.82 -43.00 120.00   74
 12  ω   -102.00 -75.00   0.50    0.24    --  -38.82 -77.00 120.00   54
 13  ω     66.00  92.00   0.50    0.24    --   38.82  32.00 150.00   52
 14  ω     26.00  60.00   0.50    0.24    --   38.82  32.00 150.00   68
 15  ω    -14.00  62.00   0.50    0.24    --   38.82 -65.00-180.00  152
 16  ω    -11.00  21.00   0.50    0.24    --   38.82 -77.00 -60.00   64
 17  ω     64.00  94.00   0.50    0.24    --   38.82  32.00-120.00   60
 18  ω    -13.00  44.00   0.50    0.24    --   38.82 -32.00 -30.00  114
 19  ω     14.00  39.00   0.50    0.24    --   38.82  77.00-150.00   50
 20  ω     68.00  94.00   0.50    0.24    --   38.82  77.00-150.00   52
 21  ω     -6.00  19.00   0.50    0.24    --   38.82 -43.00 -80.00   50
 22  ω     27.00  58.00   0.50    0.24    --   38.82 -77.00 -60.00   62
 23  ω    102.00 128.00   0.50    0.95    --  104.92  30.00 -60.00   52
 24  ω     90.00 156.00   0.50    0.95    --  104.92  45.00 -30.00  132
 25  ω     37.00 114.00   0.50    0.95    --  104.92 -86.00-120.00  154
 26  ω    122.00 155.00   0.50    0.95    --  104.92  30.00  30.00   66
 27  ω     94.00 126.00   0.50    0.95    --  104.92  37.00-150.00   64
 28  ω     87.00 155.00   0.50    0.95    --  104.92  45.00 120.00  136
 29  ω     87.00 130.00   0.50    0.95    --  104.92 111.00  90.00   86
 30  ω    102.00 141.00   0.50    0.95    --  104.92  30.00-120.00   78
 31  ω    108.00 154.00   0.50    0.95    --  104.92 133.00 -60.00   92
 32  ω     38.00 119.00   0.50    0.95    --  104.92 -37.00 120.00  162
 33  ω    124.00 154.00   0.50    0.95    --  104.92 111.00-120.00   60
 34  ω     83.00 157.00   0.50    0.95    --  104.92  61.00  90.00  148
 35  ω     86.00 134.00   0.50    0.95    --  104.92  22.00  30.00   96
 36  ω     45.00 102.00   0.50    0.95    --  104.92-111.00-120.00  114
 37  ω     38.00  64.00   0.50    0.24    --   38.82  77.00-150.00   52
 38  ω    -92.00 -66.00   0.50    0.24    --  -38.82 -32.00 150.00   52
 39  ω    -44.00 -18.00   0.50    0.24    --  -38.82  65.00-150.00   52
 40  ω      2.00  27.00   0.50    0.24    --  -38.82  65.00-150.00   50
 41  ω    -60.00 -34.00   0.50    0.24    --  -38.82 -32.00 150.00   52
 42  ω    -53.00 -27.00   0.50    0.24    --  -38.82  77.00  60.00   52
 43  ω     -1.00  25.00   0.50    0.24    --  -38.82  54.00 150.00   52
 44  ω    -37.00 -11.00   0.50    0.24    --  -38.82  54.00 150.00   52
 45  ω     20.00  73.00   0.50    0.24    --   38.82  54.00-150.00  106
 46  ω     25.00  51.00   0.50    0.24    --   38.82  43.00 -90.00   52
 47  ω     48.00  88.00   0.50    0.24    --   38.82  54.00-180.00   80
 48  ω     80.00 106.00   0.50    0.24    --   38.82  32.00   0.00   52
 49  ω     78.00 104.00   0.50    0.24    --   38.82  43.00 -90.00   52
 50  ω     25.00  51.00   0.50    0.24    --   38.82  43.00-180.00   52
 51  ω    -27.00  15.00   0.50    0.24    --   38.82 -43.00  90.00   84
 52  ω    -21.00  51.00   0.50    0.24    --   38.82 -21.00-180.00  144
 53  ω     78.00 156.00   0.50    0.95    --  104.92  77.00 150.00  156
 54  ω     45.00 123.00   0.50    0.95    --  104.92 -22.00 120.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0548630000
_diffrn_orient_matrix_UB_12      0.1166133000
_diffrn_orient_matrix_UB_13      -0.0039226000
_diffrn_orient_matrix_UB_21      0.0046281000
_diffrn_orient_matrix_UB_22      -0.0078138000
_diffrn_orient_matrix_UB_23      -0.0447060000
_diffrn_orient_matrix_UB_31      -0.0357113000
_diffrn_orient_matrix_UB_32      -0.1805523000
_diffrn_orient_matrix_UB_33      -0.0005762000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            37075
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         67.500
_diffrn_reflns_theta_min         1.881
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.648
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.062
_exptl_crystal_description       prism
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.754
_refine_diff_density_min         -2.938
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         10385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0661P)²+16.1397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9532
_reflns_number_total             10385
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj05457g2.cif
_cod_data_source_block           1ver0-10659-11716_ars-115
_cod_depositor_comments
'Adding full bibliography for 7060349--7060354.cif.'
_cod_database_code               7060354
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C32 Cl N2 Pt Br2 F4'
_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   0.342
_shelx_estimated_absorpt_t_min   0.342
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     70.93
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C42(H42), C51(H51), C49(H49), C44(H44), C40(H40), C41(H41), C13(H13),
 C43(H43), C30(H30), C39(H39), C4(H4), C15(H15), C45(H45), C37(H37), C11(H11),
 C19(H19), C38(H38), C48(H48), C7(H7), C50(H50), C6(H6), C3(H3), C33(H33),
 C32(H32), C29(H29), C14(H14), C16(H16), C17(H17), C12(H12), C24(H24), C25(H25),
  C22(H22), C18(H18), C23(H23)
;
_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 1.990
_oxdiff_exptl_absorpt_empirical_full_min 0.505
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 0.19407(2) 0.64498(3) 0.64808(2) 0.02235(9) Uani 1 1 d . . . . .
Pt2 Pt 0.80976(2) 0.47357(4) 0.11135(2) 0.02370(9) Uani 1 1 d . . . . .
Br2S Br 0.08892(3) 0.34147(10) 0.49821(2) 0.03164(16) Uani 1 1 d . . . . .
Br1S Br 0.00633(3) 0.42011(10) 0.41722(2) 0.03181(15) Uani 1 1 d . . . . .
Br3S Br 0.87408(3) 0.75263(10) 0.26658(2) 0.03649(17) Uani 1 1 d . . . . .
Br4S Br 0.97285(3) 0.83926(12) 0.33946(2) 0.04053(18) Uani 1 1 d . . . . .
Cl1 Cl 0.13554(6) 0.5787(2) 0.59186(4) 0.0277(3) Uani 1 1 d . . . . .
Cl2 Cl 0.88078(6) 0.5215(2) 0.16167(4) 0.0311(3) Uani 1 1 d . . . . .
F8S F 0.75696(16) 0.7968(6) 0.29887(11) 0.0406(9) Uani 1 1 d . . . . .
F1S F 0.21151(16) 0.3622(6) 0.47709(12) 0.0426(10) Uani 1 1 d . . . . .
F5S F 0.91238(17) 0.9208(7) 0.41363(11) 0.0436(10) Uani 1 1 d . . . . .
F4S F 0.08231(19) 0.5012(6) 0.34882(11) 0.0433(10) Uani 1 1 d . . . . .
F7S F 0.72284(16) 0.8775(6) 0.37117(13) 0.0425(10) Uani 1 1 d . . . . .
F6S F 0.80088(18) 0.9358(6) 0.42914(11) 0.0448(10) Uani 1 1 d . . . . .
F2S F 0.26069(16) 0.4335(7) 0.40877(14) 0.0498(11) Uani 1 1 d . . . . .
F3S F 0.1966(2) 0.4991(7) 0.34457(13) 0.0506(11) Uani 1 1 d . . . . .
N4 N 0.8675(2) 0.4146(7) 0.06783(13) 0.0245(10) Uani 1 1 d . . . . .
N2 N 0.1274(2) 0.6903(7) 0.68573(14) 0.0262(11) Uani 1 1 d . . . . .
N1 N 0.2957(2) 0.5417(7) 0.59808(15) 0.0284(11) Uani 1 1 d . . . . .
N3 N 0.7148(2) 0.5557(8) 0.16849(14) 0.0283(11) Uani 1 1 d . . . . .
C52 C 0.7564(2) 0.4289(8) 0.0694(2) 0.0312(15) Uani 1 1 d . . . . .
C42 C 0.9244(2) 0.4206(8) 0.07294(18) 0.0255(12) Uani 1 1 d . . . . .
H42 H 0.939589 0.452676 0.097168 0.031 Uiso 1 1 calc R . . . .
C1 C 0.2583(3) 0.5870(9) 0.61708(18) 0.0295(13) Uani 1 1 d . . . . .
C7S C 0.8538(3) 0.8153(9) 0.31758(17) 0.0274(13) Uani 1 1 d . . . . .
C2 C 0.3314(3) 0.4724(8) 0.56905(17) 0.0257(12) Uani 1 1 d . . . . .
C51 C 0.6957(3) 0.4324(9) 0.06693(18) 0.0300(13) Uani 1 1 d . . . . .
H51 H 0.675774 0.465344 0.089208 0.036 Uiso 1 1 calc R . . . .
C36 C 0.4672(2) 0.5992(9) 0.33507(17) 0.0266(12) Uani 1 1 d . . . . .
C49 C 0.6914(3) 0.3334(9) 0.00000(18) 0.0327(14) Uani 1 1 d . . . . .
H49 H 0.669944 0.300371 -0.021838 0.039 Uiso 1 1 calc R . . . .
C5S C 0.1708(3) 0.4687(10) 0.3787(2) 0.0365(16) Uani 1 1 d . . . . .
C31 C 0.5872(3) 0.6085(9) 0.25056(17) 0.0278(13) Uani 1 1 d . . . . .
C10S C 0.8180(3) 0.8978(10) 0.39284(18) 0.0329(14) Uani 1 1 d . . . . .
C1S C 0.0858(2) 0.4283(9) 0.41627(17) 0.0259(12) Uani 1 1 d . . . . .
C44 C 0.9380(3) 0.3301(9) 0.00686(18) 0.0300(13) Uani 1 1 d . . . . .
H44 H 0.961806 0.299460 -0.013676 0.036 Uiso 1 1 calc R . . . .
C6S C 0.1128(3) 0.4692(9) 0.38122(18) 0.0297(13) Uani 1 1 d . . . . .
C26 C 0.2385(3) 0.7149(9) 0.69606(17) 0.0278(13) Uani 1 1 d . . . . .
C47 C 0.7820(2) 0.3704(8) 0.03235(17) 0.0245(12) Uani 1 1 d . . . . .
C40 C 0.3746(2) 0.5022(9) 0.35747(17) 0.0261(13) Uani 1 1 d . . . . .
H40 H 0.339804 0.443815 0.352760 0.031 Uiso 1 1 calc R . . . .
C41 C 0.4146(3) 0.5125(9) 0.32814(18) 0.0283(13) Uani 1 1 d . . . . .
H41 H 0.406560 0.461541 0.303779 0.034 Uiso 1 1 calc R . . . .
C5 C 0.4005(3) 0.3444(8) 0.50988(18) 0.0265(13) Uani 1 1 d . . . . .
C46 C 0.8446(3) 0.3702(8) 0.03310(17) 0.0259(12) Uani 1 1 d . . . . .
C27 C 0.7512(3) 0.5276(10) 0.14749(18) 0.0312(14) Uani 1 1 d . . . . .
C13 C 0.5895(3) 0.0534(9) 0.37162(18) 0.0292(13) Uani 1 1 d . . . . .
H13 H 0.616897 0.023563 0.353287 0.035 Uiso 1 1 calc R . . . .
C43 C 0.9607(3) 0.3796(10) 0.04248(19) 0.0337(15) Uani 1 1 d . . . . .
H43 H 0.999905 0.385436 0.046096 0.040 Uiso 1 1 calc R . . . .
C28 C 0.6714(3) 0.5805(9) 0.19541(18) 0.0276(13) Uani 1 1 d . . . . .
C30 C 0.6408(3) 0.6895(10) 0.25720(18) 0.0297(13) Uani 1 1 d . . . . .
H30 H 0.647979 0.753354 0.280337 0.036 Uiso 1 1 calc R . . . .
C11S C 0.7788(3) 0.8700(9) 0.36386(19) 0.0304(14) Uani 1 1 d . . . . .
C8 C 0.4369(2) 0.2740(9) 0.47989(17) 0.0275(13) Uani 1 1 d . . . . .
C34 C 0.5444(3) 0.6130(9) 0.28018(18) 0.0292(13) Uani 1 1 d . . . . .
C9 C 0.4685(2) 0.2139(8) 0.45575(17) 0.0252(12) Uani 1 1 d . . . . .
C35 C 0.5093(3) 0.6088(9) 0.30506(18) 0.0300(13) Uani 1 1 d . . . . .
C39 C 0.3862(3) 0.5791(9) 0.39398(17) 0.0282(13) Uani 1 1 d . . . . .
H39 H 0.359258 0.572409 0.413628 0.034 Uiso 1 1 calc R . . . .
C12S C 0.7963(3) 0.8242(9) 0.32621(19) 0.0326(14) Uani 1 1 d . . . . .
C4 C 0.3409(3) 0.3216(10) 0.50711(17) 0.0297(13) Uani 1 1 d . . . . .
H4 H 0.324761 0.263131 0.485483 0.036 Uiso 1 1 calc R . . . .
C20 C 0.1429(3) 0.7313(8) 0.72306(16) 0.0260(12) Uani 1 1 d . . . . .
C3S C 0.1783(3) 0.3981(9) 0.44630(18) 0.0277(13) Uani 1 1 d . . . . .
C15 C 0.5585(3) 0.0617(9) 0.43812(17) 0.0288(13) Uani 1 1 d . . . . .
H15 H 0.565172 0.035299 0.464297 0.035 Uiso 1 1 calc R . . . .
C45 C 0.8791(3) 0.3264(9) 0.00182(18) 0.0307(13) Uani 1 1 d . . . . .
H45 H 0.863087 0.295030 -0.022198 0.037 Uiso 1 1 calc R . . . .
C37 C 0.4785(3) 0.6772(9) 0.37196(18) 0.0279(13) Uani 1 1 d . . . . .
H37 H 0.513046 0.736364 0.376964 0.033 Uiso 1 1 calc R . . . .
C11 C 0.4987(3) 0.1904(9) 0.38730(17) 0.0280(13) Uani 1 1 d . . . . .
H11 H 0.465199 0.249065 0.379314 0.034 Uiso 1 1 calc R . . . .
C19 C 0.1011(3) 0.7560(10) 0.75084(19) 0.0373(15) Uani 1 1 d . . . . .
H19 H 0.111416 0.786157 0.776304 0.045 Uiso 1 1 calc R . . . .
C38 C 0.4378(3) 0.6651(9) 0.40081(17) 0.0295(13) Uani 1 1 d . . . . .
H38 H 0.445411 0.716008 0.425235 0.035 Uiso 1 1 calc R . . . .
C9S C 0.8751(3) 0.8882(10) 0.38440(18) 0.0332(14) Uani 1 1 d . . . . .
C48 C 0.7502(3) 0.3262(9) -0.00099(19) 0.0320(14) Uani 1 1 d . . . . .
H48 H 0.768538 0.291895 -0.023801 0.038 Uiso 1 1 calc R . . . .
C7 C 0.3897(3) 0.4956(9) 0.57290(18) 0.0285(13) Uani 1 1 d . . . . .
H7 H 0.405362 0.554173 0.594668 0.034 Uiso 1 1 calc R . . . .
C50 C 0.6647(3) 0.3908(10) 0.03406(19) 0.0337(14) Uani 1 1 d . . . . .
H50 H 0.625194 0.401031 0.034461 0.040 Uiso 1 1 calc R . . . .
C6 C 0.4240(3) 0.4287(9) 0.54325(17) 0.0275(12) Uani 1 1 d . . . . .
H6 H 0.463317 0.439997 0.545562 0.033 Uiso 1 1 calc R . . . .
C3 C 0.3064(2) 0.3872(9) 0.53689(17) 0.0277(13) Uani 1 1 d . . . . .
H3 H 0.267064 0.373915 0.535226 0.033 Uiso 1 1 calc R . . . .
C33 C 0.6180(3) 0.5047(9) 0.18709(18) 0.0287(13) Uani 1 1 d . . . . .
H33 H 0.610758 0.445904 0.163383 0.034 Uiso 1 1 calc R . . . .
C21 C 0.2048(3) 0.7499(9) 0.72886(17) 0.0291(13) Uani 1 1 d . . . . .
C32 C 0.5759(3) 0.5189(9) 0.21488(18) 0.0290(13) Uani 1 1 d . . . . .
H32 H 0.539950 0.469040 0.209932 0.035 Uiso 1 1 calc R . . . .
C2S C 0.1199(2) 0.3932(9) 0.44909(16) 0.0259(12) Uani 1 1 d . . . . .
C29 C 0.6828(3) 0.6752(9) 0.22973(17) 0.0274(13) Uani 1 1 d . . . . .
H29 H 0.718360 0.728546 0.234165 0.033 Uiso 1 1 calc R . . . .
C14 C 0.5986(3) 0.0107(9) 0.41062(19) 0.0288(13) Uani 1 1 d . . . . .
H14 H 0.631482 -0.051900 0.418336 0.035 Uiso 1 1 calc R . . . .
C10 C 0.5084(2) 0.1517(8) 0.42700(17) 0.0242(12) Uani 1 1 d . . . . .
C16 C 0.0719(3) 0.6695(10) 0.67616(18) 0.0316(14) Uani 1 1 d . . . . .
H16 H 0.062065 0.637606 0.650701 0.038 Uiso 1 1 calc R . . . .
C17 C 0.0294(3) 0.6942(11) 0.7032(2) 0.0386(16) Uani 1 1 d . . . . .
H17 H -0.008751 0.682853 0.696012 0.046 Uiso 1 1 calc R . . . .
C12 C 0.5395(3) 0.1404(9) 0.36003(18) 0.0315(14) Uani 1 1 d . . . . .
H12 H 0.533047 0.165657 0.333768 0.038 Uiso 1 1 calc R . . . .
C8S C 0.8936(3) 0.8471(8) 0.34728(19) 0.0271(13) Uani 1 1 d . . . . .
C24 C 0.3216(3) 0.7915(11) 0.7352(2) 0.0420(17) Uani 1 1 d . . . . .
H24 H 0.360739 0.807773 0.737480 0.050 Uiso 1 1 calc R . . . .
C25 C 0.2981(3) 0.7337(9) 0.69958(19) 0.0314(13) Uani 1 1 d . . . . .
H25 H 0.321465 0.708052 0.678519 0.038 Uiso 1 1 calc R . . . .
C4S C 0.2040(3) 0.4332(10) 0.4110(2) 0.0352(15) Uani 1 1 d . . . . .
C22 C 0.2294(3) 0.8015(10) 0.76375(18) 0.0357(15) Uani 1 1 d . . . . .
H22 H 0.206531 0.820883 0.785360 0.043 Uiso 1 1 calc R . . . .
C18 C 0.0449(3) 0.7364(11) 0.7411(2) 0.0410(17) Uani 1 1 d . . . . .
H18 H 0.017097 0.751374 0.759943 0.049 Uiso 1 1 calc R . . . .
C23 C 0.2877(3) 0.8249(11) 0.76709(19) 0.0438(18) Uani 1 1 d . . . . .
H23 H 0.303945 0.862750 0.790615 0.053 Uiso 1 1 calc R . . . .
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
Pt Pt -4.5932 6.9264 '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
N2 Pt1 Cl1 95.83(14) . . ?
C1 Pt1 Cl1 87.61(19) . . ?
C1 Pt1 N2 174.5(2) . . ?
C1 Pt1 C26 96.0(3) . . ?
C26 Pt1 Cl1 175.68(19) . . ?
C26 Pt1 N2 80.8(2) . . ?
N4 Pt2 Cl2 95.30(14) . . ?
C52 Pt2 Cl2 176.76(17) . . ?
C52 Pt2 N4 81.6(2) . . ?
C27 Pt2 Cl2 90.2(2) . . ?
C27 Pt2 N4 174.4(2) . . ?
C27 Pt2 C52 92.9(3) . . ?
C42 N4 Pt2 123.7(4) . . ?
C46 N4 Pt2 115.5(4) . . ?
C46 N4 C42 120.8(5) . . ?
C20 N2 Pt1 115.1(4) . . ?
C16 N2 Pt1 124.5(4) . . ?
C16 N2 C20 120.2(5) . . ?
C1 N1 C2 166.7(6) . . ?
C27 N3 C28 176.5(7) . . ?
C51 C52 Pt2 133.2(5) . . ?
C51 C52 C47 111.7(6) . . ?
C47 C52 Pt2 115.0(4) . . ?
N4 C42 C43 120.7(6) . . ?
N1 C1 Pt1 176.0(6) . . ?
C12S C7S Br3S 117.9(5) . . ?
C12S C7S C8S 119.0(6) . . ?
C8S C7S Br3S 123.1(5) . . ?
C7 C2 N1 119.2(6) . . ?
C7 C2 C3 122.6(6) . . ?
C3 C2 N1 118.2(5) . . ?
C50 C51 C52 124.6(6) . . ?
C41 C36 C35 120.7(6) . . ?
C41 C36 C37 119.2(5) . . ?
C37 C36 C35 120.1(6) . . ?
C48 C49 C50 119.3(6) . . ?
F3S C5S C6S 120.8(7) . . ?
F3S C5S C4S 118.5(6) . . ?
C6S C5S C4S 120.6(6) . . ?
C30 C31 C34 120.6(6) . . ?
C30 C31 C32 119.5(5) . . ?
C32 C31 C34 119.8(6) . . ?
F6S C10S C11S 120.0(6) . . ?
F6S C10S C9S 120.5(6) . . ?
C11S C10S C9S 119.5(6) . . ?
C6S C1S Br1S 119.0(5) . . ?
C6S C1S C2S 118.0(6) . . ?
C2S C1S Br1S 123.0(4) . . ?
C43 C44 C45 119.4(6) . . ?
F4S C6S C5S 118.4(6) . . ?
F4S C6S C1S 120.5(6) . . ?
C5S C6S C1S 121.0(6) . . ?
C21 C26 Pt1 114.1(4) . . ?
C21 C26 C25 118.8(6) . . ?
C25 C26 Pt1 127.1(5) . . ?
C46 C47 C52 113.7(5) . . ?
C48 C47 C52 123.5(6) . . ?
C48 C47 C46 122.7(5) . . ?
C41 C40 C39 120.2(6) . . ?
C40 C41 C36 120.2(6) . . ?
C4 C5 C8 120.6(6) . . ?
C6 C5 C8 120.2(6) . . ?
C6 C5 C4 119.2(5) . . ?
N4 C46 C47 114.0(5) . . ?
N4 C46 C45 120.6(6) . . ?
C45 C46 C47 125.3(6) . . ?
N3 C27 Pt2 177.6(6) . . ?
C12 C13 C14 119.9(6) . . ?
C44 C43 C42 119.4(6) . . ?
N3 C28 C33 118.5(6) . . ?
C29 C28 N3 119.4(6) . . ?
C29 C28 C33 122.1(5) . . ?
C29 C30 C31 120.4(6) . . ?
F7S C11S C10S 120.9(6) . . ?
F7S C11S C12S 118.7(6) . . ?
C10S C11S C12S 120.3(6) . . ?
C9 C8 C5 177.9(7) . . ?
C35 C34 C31 177.2(7) . . ?
C8 C9 C10 176.6(7) . . ?
C34 C35 C36 178.7(8) . . ?
C38 C39 C40 119.6(5) . . ?
F8S C12S C7S 121.1(6) . . ?
F8S C12S C11S 118.6(6) . . ?
C7S C12S C11S 120.3(6) . . ?
C3 C4 C5 119.7(6) . . ?
N2 C20 C19 119.3(6) . . ?
N2 C20 C21 113.7(5) . . ?
C19 C20 C21 126.9(6) . . ?
F1S C3S C2S 121.1(6) . . ?
F1S C3S C4S 118.1(6) . . ?
C2S C3S C4S 120.7(6) . . ?
C14 C15 C10 120.8(6) . . ?
C46 C45 C44 119.1(6) . . ?
C38 C37 C36 119.5(6) . . ?
C12 C11 C10 119.6(6) . . ?
C18 C19 C20 120.5(6) . . ?
C39 C38 C37 121.2(6) . . ?
F5S C9S C10S 117.6(6) . . ?
F5S C9S C8S 121.0(6) . . ?
C10S C9S C8S 121.4(6) . . ?
C49 C48 C47 119.9(6) . . ?
C2 C7 C6 118.0(6) . . ?
C51 C50 C49 120.9(6) . . ?
C7 C6 C5 121.3(6) . . ?
C2 C3 C4 119.2(6) . . ?
C32 C33 C28 118.6(6) . . ?
C26 C21 C20 116.1(5) . . ?
C22 C21 C26 120.6(6) . . ?
C22 C21 C20 123.2(6) . . ?
C33 C32 C31 120.2(6) . . ?
C1S C2S Br2S 122.3(4) . . ?
C3S C2S Br2S 117.5(4) . . ?
C3S C2S C1S 120.2(5) . . ?
C30 C29 C28 119.2(6) . . ?
C13 C14 C15 119.9(6) . . ?
C15 C10 C9 120.7(5) . . ?
C15 C10 C11 119.1(6) . . ?
C11 C10 C9 120.2(5) . . ?
N2 C16 C17 121.7(6) . . ?
C16 C17 C18 118.3(6) . . ?
C13 C12 C11 120.7(6) . . ?
C7S C8S Br4S 123.2(5) . . ?
C9S C8S Br4S 117.3(5) . . ?
C9S C8S C7S 119.5(6) . . ?
C23 C24 C25 121.3(7) . . ?
C24 C25 C26 119.0(6) . . ?
F2S C4S C5S 120.8(6) . . ?
F2S C4S C3S 119.8(6) . . ?
C5S C4S C3S 119.4(6) . . ?
C21 C22 C23 120.8(7) . . ?
C19 C18 C17 119.9(6) . . ?
C24 C23 C22 119.4(6) . . ?
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 2.4055(13) . ?
Pt1 N2 2.066(5) . ?
Pt1 C1 1.900(6) . ?
Pt1 C26 2.005(6) . ?
Pt2 Cl2 2.4138(14) . ?
Pt2 N4 2.070(4) . ?
Pt2 C52 1.927(7) . ?
Pt2 C27 1.901(6) . ?
Br2S C2S 1.879(6) . ?
Br1S C1S 1.868(6) . ?
Br3S C7S 1.873(6) . ?
Br4S C8S 1.883(6) . ?
F8S C12S 1.326(7) . ?
F1S C3S 1.333(7) . ?
F5S C9S 1.345(8) . ?
F4S C6S 1.337(8) . ?
F7S C11S 1.341(7) . ?
F6S C10S 1.341(7) . ?
F2S C4S 1.334(7) . ?
F3S C5S 1.342(7) . ?
N4 C42 1.349(8) . ?
N4 C46 1.341(8) . ?
N2 C20 1.360(7) . ?
N2 C16 1.348(8) . ?
N1 C1 1.147(8) . ?
N1 C2 1.398(8) . ?
N3 C27 1.141(8) . ?
N3 C28 1.393(7) . ?
C52 C51 1.427(8) . ?
C52 C47 1.474(9) . ?
C42 C43 1.385(8) . ?
C7S C12S 1.385(9) . ?
C7S C8S 1.396(9) . ?
C2 C7 1.384(9) . ?
C2 C3 1.386(9) . ?
C51 C50 1.370(9) . ?
C36 C41 1.401(9) . ?
C36 C35 1.436(8) . ?
C36 C37 1.407(9) . ?
C49 C48 1.382(9) . ?
C49 C50 1.395(9) . ?
C5S C6S 1.366(10) . ?
C5S C4S 1.372(11) . ?
C31 C30 1.403(9) . ?
C31 C34 1.438(8) . ?
C31 C32 1.406(9) . ?
C10S C11S 1.364(9) . ?
C10S C9S 1.377(10) . ?
C1S C6S 1.397(8) . ?
C1S C2S 1.398(8) . ?
C44 C43 1.375(9) . ?
C44 C45 1.394(9) . ?
C26 C21 1.405(9) . ?
C26 C25 1.409(9) . ?
C47 C46 1.470(8) . ?
C47 C48 1.397(9) . ?
C40 C41 1.387(8) . ?
C40 C39 1.393(8) . ?
C5 C8 1.436(8) . ?
C5 C4 1.411(9) . ?
C5 C6 1.403(9) . ?
C46 C45 1.387(8) . ?
C13 C14 1.387(9) . ?
C13 C12 1.384(9) . ?
C28 C33 1.395(9) . ?
C28 C29 1.383(9) . ?
C30 C29 1.375(8) . ?
C11S C12S 1.399(9) . ?
C8 C9 1.198(9) . ?
C34 C35 1.193(9) . ?
C9 C10 1.438(8) . ?
C39 C38 1.377(9) . ?
C4 C3 1.392(8) . ?
C20 C19 1.386(9) . ?
C20 C21 1.472(9) . ?
C3S C2S 1.375(8) . ?
C3S C4S 1.382(9) . ?
C15 C14 1.388(9) . ?
C15 C10 1.391(8) . ?
C37 C38 1.386(8) . ?
C11 C10 1.407(8) . ?
C11 C12 1.393(9) . ?
C19 C18 1.367(10) . ?
C9S C8S 1.382(9) . ?
C7 C6 1.390(9) . ?
C33 C32 1.384(9) . ?
C21 C22 1.375(9) . ?
C16 C17 1.381(9) . ?
C17 C18 1.381(10) . ?
C24 C25 1.400(9) . ?
C24 C23 1.379(11) . ?
C22 C23 1.384(10) . ?
