# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_621
_database_code_depnum_ccdc_archive 'CCDC 2045293'
loop_
_audit_author_name
_audit_author_address
a
;ECNU
China
;
_audit_update_record             
;
2020-11-19 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;
_audit_creation_date             2019-01-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H18 Cl6 N3, C H Cl3'
_chemical_formula_sum            'C36 H19 Cl9 N3'
_chemical_formula_weight         812.59
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0419(4)
_cell_length_b                   11.4394(5)
_cell_length_c                   14.7194(4)
_cell_angle_alpha                81.322(3)
_cell_angle_beta                 89.175(2)
_cell_angle_gamma                73.205(3)
_cell_volume                     1758.73(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17638
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.2720
_cell_measurement_theta_min      4.1210
_shelx_estimated_absorpt_T_max   0.316
_shelx_estimated_absorpt_T_min   0.138
_exptl_absorpt_coefficient_mu    6.815
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1990
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37644
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.938
_diffrn_reflns_theta_min         4.085
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00 -28.00   1.00    2.00    --    0.00 -79.00  68.00   49
  2  ω    -30.00  23.00   1.00    2.00    --    0.00  79.00-167.00   53
  3  ω     64.00 131.00   1.00    2.00    --   95.80  79.00-167.00   67
  4  ω      6.00  90.00   1.00    2.00    --   95.80 -79.00  68.00   84
  5  ω    -89.00 -64.00   1.00    2.00    --    0.00 -38.00  60.00   25
  6  ω    -19.00  25.00   1.00    2.00    --    0.00  38.00 -30.00   44
  7  ω     62.00  88.00   1.00    2.00    --    0.00  38.00  60.00   26
  8  ω    -19.00   8.00   1.00    2.00    --    0.00  57.00   0.00   27
  9  ω     57.00  82.00   1.00    2.00    --    0.00  57.00 150.00   25
 10  ω    -44.00  -1.00   1.00    2.00    --    0.00 -38.00  60.00   43
 11  ω    -15.00  83.00   1.00    2.00    --    0.00  38.00 120.00   98
 12  ω    -23.00  44.00   1.00    2.00    --    0.00  57.00 150.00   67
 13  ω     59.00  88.00   1.00    2.00    --    0.00  38.00 -30.00   29
 14  ω     36.00  81.00   1.00    2.00    --    0.00  57.00   0.00   45
 15  ω     59.00  89.00   1.00    2.00    --    0.00  38.00  30.00   30
 16  ω    -18.00  53.00   1.00    2.00    --    0.00  38.00  30.00   71
 17  ω    -16.00  54.00   1.00    2.00    --    0.00  38.00-120.00   70
 18  ω    141.00 167.00   1.00    2.00    --   95.80  77.00   0.00   26
 19  ω     65.00  90.00   1.00    2.00    --   95.80  77.00   0.00   25
 20  ω    155.00 181.00   1.00    2.00    --   95.80  82.00 150.00   26
 21  ω     63.00  89.00   1.00    2.00    --   95.80  82.00  30.00   26
 22  ω     65.00  91.00   1.00    2.00    --   95.80  77.00-180.00   26
 23  ω     63.00  88.00   1.00    2.00    --   95.80  82.00 150.00   25
 24  ω     73.00 103.00   1.00    2.00    --   95.80  61.00  30.00   30
 25  ω     68.00  93.00   1.00    2.00    --   95.80  70.00 -63.43   25
 26  ω     65.00 181.00   1.00    2.00    --   95.80  77.00-150.00  116
 27  ω    148.00 174.00   1.00    2.00    --   95.80  70.00 -63.43   26
 28  ω     73.00 136.00   1.00    2.00    --   95.80  61.00   0.00   63
 29  ω     65.00  90.00   1.00    2.00    --   95.80  77.00 120.00   25
 30  ω     67.00  95.00   1.00    2.00    --   95.80  71.00 153.98   28
 31  ω    136.00 176.00   1.00    2.00    --   95.80  71.00 153.98   40
 32  ω     63.00  88.00   1.00    2.00    --   95.80  82.00  60.00   25
 33  ω     47.00 128.00   1.00    2.00    --   95.80 -82.00 150.00   81
 34  ω     71.00 183.00   1.00    2.00    --   95.80  61.00 -90.00  112
 35  ω     66.00  92.00   1.00    2.00    --   95.80  77.00 -60.00   26
 36  ω     71.00 154.00   1.00    2.00    --   95.80  61.00 120.00   83
 37  ω     76.00 109.00   1.00    2.00    --   95.80  45.00  60.00   33
 38  ω    114.00 145.00   1.00    2.00    --   95.80  77.00  90.00   31
 39  ω     65.00  91.00   1.00    2.00    --   95.80  77.00 -30.00   26
 40  ω     75.00 184.00   1.00    2.00    --   95.80  45.00   0.00  109
 41  ω     65.00  91.00   1.00    2.00    --   95.80  82.00   0.00   26
 42  ω     63.00  89.00   1.00    2.00    --   95.80  82.00 -30.00   26
 43  ω     67.00 173.00   1.00    2.00    --   95.80  73.00 142.87  106
 44  ω    129.00 182.00   1.00    2.00    --   95.80  45.00  60.00   53
 45  ω     73.00 104.00   1.00    2.00    --   95.80  54.00-101.14   31
 46  ω    153.00 179.00   1.00    2.00    --   95.80  54.00-101.14   26
 47  ω     63.00 148.00   1.00    2.00    --   95.80  82.00 -60.00   85
 48  ω    160.00 185.00   1.00    2.00    --   95.80  82.00 -60.00   25
 49  ω     72.00 177.00   1.00    2.00    --   95.80  61.00 -60.00  105
 50  ω     64.00  89.00   1.00    2.00    --   95.80  82.00-120.00   25
 51  ω    132.00 182.00   1.00    2.00    --   95.80  82.00-120.00   50
 52  ω     65.00  91.00   1.00    2.00    --   95.80  77.00  90.00   26
 53  ω     66.00  92.00   1.00    2.00    --   95.80  82.00-150.00   26
 54  ω     95.00 125.00   1.00    2.00    --   95.80 -82.00 -60.00   30
 55  ω     65.00  90.00   1.00    2.00    --   95.80  77.00-120.00   25
 56  ω     75.00 100.00   1.00    2.00    --   95.80  45.00  90.00   25
 57  ω     72.00  98.00   1.00    2.00    --   95.80  56.00-161.62   26
 58  ω     69.00  95.00   1.00    2.00    --   95.80  66.00  73.17   26
 59  ω     66.00  92.00   1.00    2.00    --   95.80  74.00  29.52   26
 60  ω    145.00 184.00   1.00    2.00    --   95.80  74.00  29.52   39
 61  ω     61.00 126.00   1.00    2.00    --   95.80 -82.00  60.00   65
 62  ω     52.00  78.00   1.00    2.00    --   95.80 -82.00 -60.00   26
 63  ω     65.00  90.00   1.00    2.00    --   95.80  77.00 -90.00   25
 64  ω     71.00 184.00   1.00    2.00    --   95.80  61.00  90.00  113
 65  ω     65.00  91.00   1.00    2.00    --   95.80  78.00-101.93   26
 66  ω    119.00 185.00   1.00    2.00    --   95.80  61.00  30.00   66
 67  ω    107.00 185.00   1.00    2.00    --   95.80  82.00 120.00   78
 68  ω     21.00  47.00   1.00    2.00    --   95.80 -82.00-150.00   26
 69  ω     54.00 127.00   1.00    2.00    --   95.80 -82.00-150.00   73
 70  ω     53.00  83.00   1.00    2.00    --   95.80 -82.00 -90.00   30
 71  ω     87.00 128.00   1.00    2.00    --   95.80 -82.00 -90.00   41
 72  ω     63.00  89.00   1.00    2.00    --   95.80  82.00 120.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1046767000
_diffrn_orient_matrix_UB_12      0.0711626000
_diffrn_orient_matrix_UB_13      0.0582916000
_diffrn_orient_matrix_UB_21      -0.1011912000
_diffrn_orient_matrix_UB_22      -0.0045009000
_diffrn_orient_matrix_UB_23      -0.0692937000
_diffrn_orient_matrix_UB_31      -0.0078884000
_diffrn_orient_matrix_UB_32      -0.1232077000
_diffrn_orient_matrix_UB_33      0.0549591000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6008
_reflns_number_total             7013
_reflns_odcompleteness_completeness 99.22
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (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)'
_refine_diff_density_max         1.486
_refine_diff_density_min         -1.642
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7013
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0854
_refine_ls_restrained_S_all      1.082
_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/[σ²(Fo²)+(0.1701P)²+1.2001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2358
_refine_ls_wR_factor_ref         0.2436
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C36(H36)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12),
 C14(H14), C15(H15), C18(H18), C19(H19), C21(H21), C24(H24), C26(H26), C32(H32),
  C34(H34)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cl1 Cl 0.58050(10) 0.49964(10) 0.39007(6) 0.0308(3) Uani 1 1 d . . . . .
Cl2 Cl 0.18893(10) 0.89145(9) 0.26675(6) 0.0314(3) Uani 1 1 d . . . . .
Cl3 Cl 0.23916(9) 0.46565(9) 0.14019(6) 0.0295(3) Uani 1 1 d . . . . .
Cl4 Cl 0.60179(9) 0.49320(9) 0.12393(6) 0.0293(3) Uani 1 1 d . . . . .
Cl5 Cl 0.41326(8) 0.11054(9) 0.25753(5) 0.0227(2) Uani 1 1 d . . . . .
Cl6 Cl 0.65150(13) 0.11259(12) -0.05973(7) 0.0455(3) Uani 1 1 d . . . . .
N1 N 0.1019(4) 0.2532(4) 0.8544(2) 0.0344(9) Uani 1 1 d . . . . .
N2 N 1.0918(3) -0.3422(3) 0.5881(2) 0.0301(8) Uani 1 1 d . . . . .
N3 N 0.4958(3) 0.2827(3) 0.35706(18) 0.0173(6) Uani 1 1 d . . . . .
C1 C 0.0873(4) 0.3581(5) 0.7958(3) 0.0348(10) Uani 1 1 d . . . . .
H1 H 0.034796 0.430534 0.812723 0.042 Uiso 1 1 calc R . . . .
C2 C 0.1447(4) 0.3667(4) 0.7120(3) 0.0281(9) Uani 1 1 d . . . . .
H2 H 0.130740 0.442735 0.674522 0.034 Uiso 1 1 calc R . . . .
C3 C 0.2242(3) 0.2593(4) 0.6844(2) 0.0204(8) Uani 1 1 d . . . . .
C4 C 0.2421(4) 0.1487(4) 0.7455(2) 0.0237(8) Uani 1 1 d . . . . .
H4 H 0.294767 0.074845 0.730971 0.028 Uiso 1 1 calc R . . . .
C5 C 0.1797(4) 0.1516(4) 0.8283(3) 0.0310(9) Uani 1 1 d . . . . .
H5 H 0.193079 0.077546 0.868247 0.037 Uiso 1 1 calc R . . . .
C6 C 1.0038(4) -0.2760(4) 0.6397(3) 0.0269(9) Uani 1 1 d . . . . .
H6 H 1.004731 -0.305495 0.702230 0.032 Uiso 1 1 calc R . . . .
C7 C 0.9120(4) -0.1669(4) 0.6059(2) 0.0230(8) Uani 1 1 d . . . . .
H7 H 0.854927 -0.125049 0.645436 0.028 Uiso 1 1 calc R . . . .
C8 C 0.9058(3) -0.1202(3) 0.5124(2) 0.0187(7) Uani 1 1 d . . . . .
C9 C 0.9978(4) -0.1882(4) 0.4587(3) 0.0259(8) Uani 1 1 d . . . . .
H9 H 0.998463 -0.161804 0.395786 0.031 Uiso 1 1 calc R . . . .
C10 C 1.0873(4) -0.2943(4) 0.4989(3) 0.0302(9) Uani 1 1 d . . . . .
H10 H 1.148704 -0.335283 0.461563 0.036 Uiso 1 1 calc R . . . .
C11 C 0.4693(3) 0.1946(3) 0.5031(2) 0.0171(7) Uani 1 1 d . . . . .
C12 C 0.4066(3) 0.1822(4) 0.5855(2) 0.0187(7) Uani 1 1 d . . . . .
H12 H 0.444276 0.120289 0.633728 0.022 Uiso 1 1 calc R . . . .
C13 C 0.2877(3) 0.2628(3) 0.5949(2) 0.0179(7) Uani 1 1 d . . . . .
C14 C 0.2297(3) 0.3516(4) 0.5191(2) 0.0205(8) Uani 1 1 d . . . . .
H14 H 0.148858 0.403717 0.524936 0.025 Uiso 1 1 calc R . . . .
C15 C 0.2890(3) 0.3638(4) 0.4363(2) 0.0186(7) Uani 1 1 d . . . . .
H15 H 0.248543 0.420992 0.386252 0.022 Uiso 1 1 calc R . . . .
C16 C 0.4119(3) 0.2872(3) 0.4305(2) 0.0174(7) Uani 1 1 d . . . . .
C17 C 0.6078(3) 0.1876(4) 0.3844(2) 0.0179(7) Uani 1 1 d . . . . .
C18 C 0.7222(3) 0.1548(4) 0.3406(2) 0.0198(7) Uani 1 1 d . . . . .
H18 H 0.734053 0.197739 0.283915 0.024 Uiso 1 1 calc R . . . .
C19 C 0.8182(3) 0.0555(4) 0.3842(2) 0.0210(8) Uani 1 1 d . . . . .
H19 H 0.894595 0.030856 0.354948 0.025 Uiso 1 1 calc R . . . .
C20 C 0.8041(3) -0.0090(3) 0.4710(2) 0.0186(7) Uani 1 1 d . . . . .
C21 C 0.6911(3) 0.0307(4) 0.5165(2) 0.0185(7) Uani 1 1 d . . . . .
H21 H 0.681073 -0.009270 0.574770 0.022 Uiso 1 1 calc R . . . .
C22 C 0.5938(3) 0.1302(3) 0.4744(2) 0.0162(7) Uani 1 1 d . . . . .
C23 C 0.4410(4) 0.5595(4) 0.3257(2) 0.0225(8) Uani 1 1 d . . . . .
C24 C 0.3748(4) 0.6819(4) 0.3279(2) 0.0248(8) Uani 1 1 d . . . . .
H24 H 0.400058 0.726927 0.367736 0.030 Uiso 1 1 calc R . . . .
C25 C 0.2698(4) 0.7358(4) 0.2690(2) 0.0238(8) Uani 1 1 d . . . . .
C26 C 0.2294(4) 0.6703(4) 0.2098(2) 0.0248(8) Uani 1 1 d . . . . .
H26 H 0.159269 0.707778 0.170498 0.030 Uiso 1 1 calc R . . . .
C27 C 0.2965(3) 0.5472(4) 0.2109(2) 0.0203(7) Uani 1 1 d . . . . .
C28 C 0.4034(3) 0.4865(3) 0.2685(2) 0.0184(7) Uani 1 1 d . . . . .
C29 C 0.4701(3) 0.3561(4) 0.2715(2) 0.0181(7) Uani 1 1 d . . . . .
C30 C 0.5120(3) 0.2989(3) 0.1902(2) 0.0179(7) Uani 1 1 d . . . . .
C31 C 0.5721(4) 0.3535(4) 0.1173(2) 0.0214(8) Uani 1 1 d . . . . .
C32 C 0.6140(4) 0.2991(4) 0.0404(2) 0.0255(8) Uani 1 1 d . . . . .
H32 H 0.653318 0.337865 -0.006115 0.031 Uiso 1 1 calc R . . . .
C33 C 0.5961(4) 0.1860(4) 0.0341(2) 0.0283(9) Uani 1 1 d . . . . .
C34 C 0.5367(4) 0.1270(4) 0.1022(2) 0.0252(8) Uani 1 1 d . . . . .
H34 H 0.524657 0.051074 0.096919 0.030 Uiso 1 1 calc R . . . .
C35 C 0.4960(3) 0.1838(4) 0.1780(2) 0.0197(7) Uani 1 1 d . . . . .
Cl7 Cl 1.16094(11) 0.18844(11) 0.12311(8) 0.0400(3) Uani 1 1 d . . . . .
Cl8 Cl 0.94263(19) 0.1126(2) 0.0941(2) 0.1149(10) Uani 1 1 d . . . . .
Cl9 Cl 0.91753(15) 0.36892(15) 0.08365(10) 0.0644(5) Uani 1 1 d . . . . .
C36 C 1.0178(4) 0.2284(5) 0.0600(3) 0.0340(10) Uani 1 1 d . . . . .
H36 H 1.033959 0.233929 -0.005891 0.041 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cl1 C23 1.725(4) . ?
Cl2 C25 1.741(4) . ?
Cl3 C27 1.735(4) . ?
Cl4 C31 1.739(4) . ?
Cl5 C35 1.739(4) . ?
Cl6 C33 1.737(4) . ?
N1 C1 1.338(6) . ?
N1 C5 1.336(6) . ?
N2 C6 1.350(5) . ?
N2 C10 1.339(5) . ?
N3 C16 1.411(4) . ?
N3 C17 1.407(4) . ?
N3 C29 1.387(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.381(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.402(5) . ?
C3 C4 1.402(5) . ?
C3 C13 1.483(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.389(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.394(5) . ?
C8 C9 1.402(5) . ?
C8 C20 1.487(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.397(4) . ?
C11 C16 1.398(5) . ?
C11 C22 1.450(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(5) . ?
C13 C14 1.412(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.396(5) . ?
C17 C18 1.389(5) . ?
C17 C22 1.414(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.389(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.407(5) . ?
C20 C21 1.396(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.391(5) . ?
C23 C24 1.385(6) . ?
C23 C28 1.415(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(5) . ?
C25 C26 1.387(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(6) . ?
C27 C28 1.404(5) . ?
C28 C29 1.454(5) . ?
C29 C30 1.456(4) . ?
C30 C31 1.414(5) . ?
C30 C35 1.416(5) . ?
C31 C32 1.383(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.380(6) . ?
C33 C34 1.386(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.381(5) . ?
Cl7 C36 1.751(4) . ?
Cl8 C36 1.765(5) . ?
Cl9 C36 1.749(5) . ?
C36 H36 0.9800 . ?

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
C5 N1 C1 115.8(3) . . ?
C10 N2 C6 115.2(3) . . ?
C17 N3 C16 108.1(3) . . ?
C29 N3 C16 125.8(3) . . ?
C29 N3 C17 126.1(3) . . ?
N1 C1 H1 117.6 . . ?
N1 C1 C2 124.7(4) . . ?
C2 C1 H1 117.6 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.1(4) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C13 121.4(3) . . ?
C4 C3 C2 117.0(3) . . ?
C4 C3 C13 121.6(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 124.6(4) . . ?
N1 C5 H5 117.7 . . ?
C4 C5 H5 117.7 . . ?
N2 C6 H6 117.8 . . ?
N2 C6 C7 124.4(3) . . ?
C7 C6 H6 117.8 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.8(3) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C9 115.9(3) . . ?
C7 C8 C20 122.2(3) . . ?
C9 C8 C20 121.8(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
N2 C10 C9 124.5(4) . . ?
N2 C10 H10 117.8 . . ?
C9 C10 H10 117.8 . . ?
C12 C11 C16 120.0(3) . . ?
C12 C11 C22 132.4(3) . . ?
C16 C11 C22 107.5(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C3 120.7(3) . . ?
C12 C13 C14 119.1(3) . . ?
C14 C13 C3 120.2(3) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.2(3) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 H15 121.2 . . ?
C14 C15 C16 117.6(3) . . ?
C16 C15 H15 121.2 . . ?
C11 C16 N3 108.9(3) . . ?
C15 C16 N3 129.8(3) . . ?
C15 C16 C11 121.3(3) . . ?
N3 C17 C22 108.7(3) . . ?
C18 C17 N3 130.1(3) . . ?
C18 C17 C22 121.0(3) . . ?
C17 C18 H18 121.1 . . ?
C17 C18 C19 117.8(3) . . ?
C19 C18 H18 121.1 . . ?
C18 C19 H19 118.8 . . ?
C18 C19 C20 122.3(3) . . ?
C20 C19 H19 118.8 . . ?
C19 C20 C8 120.6(3) . . ?
C21 C20 C8 120.5(3) . . ?
C21 C20 C19 118.9(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C11 106.8(3) . . ?
C21 C22 C11 133.3(3) . . ?
C21 C22 C17 119.9(3) . . ?
C24 C23 Cl1 117.4(3) . . ?
C24 C23 C28 122.7(4) . . ?
C28 C23 Cl1 119.8(3) . . ?
C23 C24 H24 120.9 . . ?
C23 C24 C25 118.3(4) . . ?
C25 C24 H24 120.9 . . ?
C24 C25 Cl2 119.3(3) . . ?
C26 C25 Cl2 118.8(3) . . ?
C26 C25 C24 121.9(4) . . ?
C25 C26 H26 120.9 . . ?
C27 C26 C25 118.1(4) . . ?
C27 C26 H26 120.9 . . ?
C26 C27 Cl3 117.0(3) . . ?
C26 C27 C28 123.2(3) . . ?
C28 C27 Cl3 119.8(3) . . ?
C23 C28 C29 121.6(3) . . ?
C27 C28 C23 115.8(3) . . ?
C27 C28 C29 122.6(3) . . ?
N3 C29 C28 117.8(3) . . ?
N3 C29 C30 118.4(3) . . ?
C28 C29 C30 123.8(3) . . ?
C31 C30 C29 122.9(3) . . ?
C31 C30 C35 114.6(3) . . ?
C35 C30 C29 122.6(3) . . ?
C30 C31 Cl4 119.8(3) . . ?
C32 C31 Cl4 116.8(3) . . ?
C32 C31 C30 123.3(4) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 C31 118.5(3) . . ?
C33 C32 H32 120.7 . . ?
C32 C33 Cl6 119.9(3) . . ?
C32 C33 C34 121.7(3) . . ?
C34 C33 Cl6 118.3(3) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 C33 118.2(4) . . ?
C35 C34 H34 120.9 . . ?
C30 C35 Cl5 120.1(3) . . ?
C34 C35 Cl5 116.2(3) . . ?
C34 C35 C30 123.6(3) . . ?
Cl7 C36 Cl8 108.0(3) . . ?
Cl7 C36 H36 110.0 . . ?
Cl8 C36 H36 110.0 . . ?
Cl9 C36 Cl7 110.8(3) . . ?
Cl9 C36 Cl8 108.1(3) . . ?
Cl9 C36 H36 110.0 . . ?

_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 9.189
_oxdiff_exptl_absorpt_empirical_full_min 0.154
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20200524tq_1_73_0m_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2045295'
loop_
_audit_author_name
_audit_author_address
c
;ECNU
China
;
_audit_update_record             
;
2020-11-19 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C150 H164 Cl12 F24 N8 P12 Pt4'
_chemical_formula_weight         4112.28

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'
P P 0.2955 0.4335 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0316(3)
_cell_length_b                   19.8707(9)
_cell_length_c                   27.5647(10)
_cell_angle_alpha                108.610(2)
_cell_angle_beta                 99.067(2)
_cell_angle_gamma                95.385(2)
_cell_volume                     5080.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3661
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      56.75

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_F_000             2032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    7.911
_shelx_estimated_absorpt_T_min   0.505
_shelx_estimated_absorpt_T_max   0.505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1828
_exptl_absorpt_correction_T_max  0.3100
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56606
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_av_R_equivalents  0.1151
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.374
_diffrn_reflns_theta_max         60.566
_diffrn_reflns_theta_full        60.566
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             14874
_reflns_number_gt                4206
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+25.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14874
_refine_ls_number_parameters     910
_refine_ls_number_restraints     1929
_refine_ls_R_factor_all          0.2183
_refine_ls_R_factor_gt           0.1230
_refine_ls_wR_factor_ref         0.3332
_refine_ls_wR_factor_gt          0.2838
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

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 0.75141(11) 0.39248(8) 0.80653(5) 0.2291(7) Uani 1 1 d D U . . .
Pt2 Pt 1.25924(11) 0.29727(8) 0.41367(5) 0.2182(7) Uani 1 1 d . U . . .
N1_1 N 0.6114(12) 0.3333(9) 0.8302(6) 0.232(6) Uani 1 1 d G U . . .
C1_1 C 0.6021(12) 0.3644(8) 0.8822(5) 0.279(8) Uani 1 1 d G U . . .
H1_1 H 0.660984 0.407453 0.903601 0.334 Uiso 1 1 calc R U . . .
C2_1 C 0.5065(14) 0.3325(9) 0.9028(5) 0.279(9) Uani 1 1 d G U . . .
H2_1 H 0.500166 0.353759 0.938361 0.335 Uiso 1 1 calc R U . . .
C3_1 C 0.4203(14) 0.2695(9) 0.8715(6) 0.217(7) Uani 1 1 d G U . . .
C4_1 C 0.4297(16) 0.2384(7) 0.8195(6) 0.247(8) Uani 1 1 d G U . . .
H4_1 H 0.370747 0.195360 0.798083 0.297 Uiso 1 1 calc R U . . .
C5_1 C 0.5252(17) 0.2703(8) 0.7989(5) 0.250(8) Uani 1 1 d G U . . .
H5_1 H 0.531566 0.249052 0.763322 0.300 Uiso 1 1 calc R U . . .
C6_1 C 0.3068(12) 0.2321(8) 0.8932(6) 0.191(6) Uani 1 1 d G U . . .
C7_1 C 0.2817(13) 0.2694(7) 0.9421(5) 0.203(7) Uani 1 1 d G U . . .
H7_1 H 0.332231 0.315634 0.961716 0.243 Uiso 1 1 calc R U . . .
C8_1 C 0.1825(15) 0.2391(8) 0.9621(5) 0.221(7) Uani 1 1 d G U . . .
H8_1 H 0.165366 0.264618 0.995539 0.265 Uiso 1 1 calc R U . . .
C9_1 C 0.1085(13) 0.1715(8) 0.9334(6) 0.233(7) Uani 1 1 d G U . . .
C10_1 C 0.1337(15) 0.1342(7) 0.8845(6) 0.210(6) Uani 1 1 d G U . . .
C11_1 C 0.2328(16) 0.1645(8) 0.8644(5) 0.203(7) Uani 1 1 d G U . . .
H11_1 H 0.249958 0.139013 0.831015 0.244 Uiso 1 1 calc R U . . .
C12_1 C 0.0359(15) 0.0707(9) 0.8606(9) 0.230(7) Uani 1 1 d G U . . .
C13_1 C -0.035(2) 0.0711(7) 0.9000(6) 0.244(7) Uani 1 1 d G U . . .
C14_1 C -0.1390(18) 0.0150(9) 0.8922(6) 0.245(8) Uani 1 1 d G U . . .
H14_1 H -0.187721 0.015278 0.919111 0.294 Uiso 1 1 calc R U . . .
C15_1 C -0.1715(15) -0.0417(7) 0.8449(7) 0.244(8) Uani 1 1 d G U . . .
H15_1 H -0.242354 -0.080055 0.839521 0.293 Uiso 1 1 calc R U . . .
C16_1 C -0.1002(19) -0.0421(9) 0.8055(5) 0.228(7) Uani 1 1 d G U . . .
C17_1 C 0.0035(17) 0.0141(11) 0.8133(7) 0.221(7) Uani 1 1 d G U . . .
H17_1 H 0.052183 0.013748 0.786354 0.265 Uiso 1 1 calc R U . . .
C18_1 C -0.136(2) -0.1042(8) 0.7530(6) 0.247(7) Uani 1 1 d G U . . .
C19_1 C -0.2684(17) -0.1417(10) 0.7370(7) 0.259(7) Uani 1 1 d G U . . .
H19_1 H -0.333064 -0.129702 0.758893 0.311 Uiso 1 1 calc R U . . .
C20_1 C -0.3061(12) -0.1966(9) 0.6889(7) 0.246(7) Uani 1 1 d G U . . .
H20_1 H -0.396580 -0.222205 0.677971 0.295 Uiso 1 1 calc R U . . .
N2_1 N -0.2115(17) -0.2141(7) 0.6569(6) 0.231(6) Uani 1 1 d G U . . .
C21_1 C -0.0791(15) -0.1766(9) 0.6729(7) 0.257(7) Uani 1 1 d G U . . .
H21_1 H -0.014443 -0.188573 0.651027 0.308 Uiso 1 1 calc R U . . .
C22_1 C -0.0414(13) -0.1217(9) 0.7210(8) 0.253(7) Uani 1 1 d G U . . .
H22_1 H 0.049075 -0.096071 0.731950 0.303 Uiso 1 1 calc R U . . .
N3_1 N 0.006(3) 0.1350(14) 0.9487(8) 0.290(7) Uani 1 1 d D U . . .
C23_1 C -0.0403(16) 0.1466(8) 1.0007(5) 0.472(10) Uani 1 1 d D U . . .
C24_1 C -0.1891(16) 0.1382(6) 0.9978(5) 0.587(12) Uani 1 1 d DG U . . .
C25_1 C -0.2781(18) 0.1614(7) 0.9647(5) 0.641(12) Uani 1 1 d DG U . . .
C26_1 C -0.4176(18) 0.1517(9) 0.9640(7) 0.695(15) Uani 1 1 d DG U . . .
H26_1 H -0.478424 0.167498 0.941326 0.835 Uiso 1 1 calc R U . . .
C27_1 C -0.4679(16) 0.1188(10) 0.9964(8) 0.767(15) Uani 1 1 d G U . . .
C28_1 C -0.3788(18) 0.0957(9) 1.0295(7) 0.716(15) Uani 1 1 d DG U . . .
H28_1 H -0.413260 0.073219 1.051662 0.859 Uiso 1 1 calc R U . . .
C29_1 C -0.2394(17) 0.1053(7) 1.0302(5) 0.665(13) Uani 1 1 d DG U . . .
Cl1_1 Cl -0.127(2) 0.0788(11) 1.0697(8) 0.691(12) Uani 1 1 d D U . . .
Cl3_1 Cl -0.634(3) 0.1078(14) 0.9948(11) 0.886(16) Uani 1 1 d D U . . .
Cl2_1 Cl -0.222(2) 0.2013(11) 0.9253(8) 0.662(11) Uani 1 1 d D U . . .
C30_1 C 0.0777(15) 0.1700(7) 1.0450(5) 0.575(11) Uani 1 1 d DG U . . .
C31_1 C 0.1870(16) 0.1324(7) 1.0479(5) 0.606(12) Uani 1 1 d DG U . . .
C32_1 C 0.2941(16) 0.1580(9) 1.0909(6) 0.628(14) Uani 1 1 d DG U . . .
H32_1 H 0.368788 0.132318 1.092896 0.753 Uiso 1 1 calc R U . . .
C33_1 C 0.2919(18) 0.2213(9) 1.1311(6) 0.671(13) Uani 1 1 d G U . . .
C34_1 C 0.1826(19) 0.2589(8) 1.1282(5) 0.665(15) Uani 1 1 d DG U . . .
H34_1 H 0.181065 0.302202 1.155646 0.799 Uiso 1 1 calc R U . . .
C35_1 C 0.0755(17) 0.2333(7) 1.0851(5) 0.656(13) Uani 1 1 d DG U . . .
Cl6_1 Cl -0.062(2) 0.2758(11) 1.0787(8) 0.718(13) Uani 1 1 d D U . . .
Cl5_1 Cl 0.421(2) 0.2516(12) 1.1823(8) 0.736(14) Uani 1 1 d D U . . .
Cl4_1 Cl 0.191(2) 0.0544(11) 0.9991(7) 0.600(11) Uani 1 1 d D U . . .
P1_3 P 0.9414(13) 0.4155(7) 0.8847(5) 0.404(6) Uani 1 1 d D U . . .
C1_3 C 1.024(2) 0.3377(11) 0.8407(8) 0.349(9) Uani 1 1 d D U . . .
H1A_3 H 1.094391 0.356964 0.825084 0.419 Uiso 1 1 calc R U . . .
H1AB_3 H 1.065152 0.308953 0.860861 0.419 Uiso 1 1 calc R U . . .
C2_3 C 0.899(3) 0.2934(12) 0.7989(7) 0.294(7) Uani 1 1 d D U . . .
H2A_3 H 0.927555 0.252359 0.774144 0.441 Uiso 1 1 calc R U . . .
H2B_3 H 0.830849 0.276052 0.815611 0.441 Uiso 1 1 calc R U . . .
H2C_3 H 0.859824 0.323630 0.780157 0.441 Uiso 1 1 calc R U . . .
C3_3 C 1.1060(18) 0.4899(10) 0.9186(11) 0.492(13) Uani 1 1 d D U . . .
H3A_3 H 1.148997 0.485341 0.952047 0.590 Uiso 1 1 calc R U . . .
H3AB_3 H 1.173645 0.484216 0.895595 0.590 Uiso 1 1 calc R U . . .
C4_3 C 1.0588(11) 0.5634(10) 0.9283(8) 0.504(15) Uani 1 1 d D U . . .
H4A_3 H 1.137580 0.601436 0.945016 0.756 Uiso 1 1 calc R U . . .
H4B_3 H 1.016539 0.567244 0.894913 0.756 Uiso 1 1 calc R U . . .
H4C_3 H 0.991996 0.568364 0.951124 0.756 Uiso 1 1 calc R U . . .
C5_3 C 0.9197(16) 0.3804(13) 0.9432(6) 0.433(11) Uani 1 1 d D U . . .
H5A_3 H 1.007077 0.391527 0.968710 0.519 Uiso 1 1 calc R U . . .
H5AB_3 H 0.849348 0.402916 0.961499 0.519 Uiso 1 1 calc R U . . .
C6_3 C 0.875(2) 0.2985(12) 0.9179(8) 0.461(11) Uani 1 1 d D U . . .
C1_2 C 0.891(3) 0.4497(19) 0.7843(12) 0.271(7) Uani 1 1 d . U . . .
N1_2 N 1.3479(17) 0.6435(11) 0.7073(7) 0.222(7) Uani 1 1 d . U . . .
H1_2 H 1.393558 0.687411 0.720099 0.266 Uiso 1 1 calc R U . . .
C2_2 C 0.971(3) 0.4870(17) 0.7773(10) 0.240(7) Uani 1 1 d . U . . .
C3_2 C 1.0714(13) 0.5280(10) 0.7611(7) 0.226(7) Uani 1 1 d G U . . .
C4_2 C 1.1207(15) 0.4995(7) 0.7156(6) 0.210(7) Uani 1 1 d G U . . .
H4_2 H 1.090763 0.450683 0.694242 0.252 Uiso 1 1 calc R U . . .
C5_2 C 1.2139(15) 0.5424(10) 0.7014(5) 0.204(6) Uani 1 1 d G U . . .
C6_2 C 1.2578(13) 0.6138(10) 0.7327(7) 0.221(7) Uani 1 1 d G U . . .
C7_2 C 1.2084(17) 0.6423(7) 0.7781(7) 0.240(8) Uani 1 1 d G U . . .
H7_2 H 1.238396 0.691078 0.799515 0.288 Uiso 1 1 calc R U . . .
C8_2 C 1.1152(16) 0.5994(11) 0.7923(5) 0.235(8) Uani 1 1 d G U . . .
H8_2 H 1.081499 0.618895 0.823426 0.282 Uiso 1 1 calc R U . . .
C9_2 C 1.3540(15) 0.5946(9) 0.6603(6) 0.209(7) Uani 1 1 d G U . . .
C10_2 C 1.2771(13) 0.5293(11) 0.6538(6) 0.196(6) Uani 1 1 d G U . . .
C11_2 C 1.2664(12) 0.4713(8) 0.6082(7) 0.193(7) Uani 1 1 d G U . . .
H11_2 H 1.213806 0.426635 0.603787 0.231 Uiso 1 1 calc R U . . .
C12_2 C 1.3327(15) 0.4785(8) 0.5691(6) 0.200(6) Uani 1 1 d G U . . .
C13_2 C 1.4096(13) 0.5438(10) 0.5756(6) 0.207(7) Uani 1 1 d G U . . .
H13_2 H 1.454939 0.548778 0.548896 0.248 Uiso 1 1 calc R U . . .
C14_2 C 1.4203(13) 0.6019(8) 0.6212(7) 0.211(7) Uani 1 1 d G U . . .
H14_2 H 1.472894 0.646530 0.625684 0.253 Uiso 1 1 calc R U . . .
C15_2 C 1.324(2) 0.4168(16) 0.5187(12) 0.208(7) Uani 1 1 d . U . . .
C16_2 C 1.2966(19) 0.3649(18) 0.4765(13) 0.222(6) Uani 1 1 d . U . . .
P1_4 P 1.1422(6) 0.3734(5) 0.3851(3) 0.239(3) Uani 1 1 d D U . . .
C1_4 C 1.2380(17) 0.4731(7) 0.4142(8) 0.265(9) Uani 1 1 d D U . . .
H1A_4 H 1.255137 0.489609 0.452797 0.318 Uiso 1 1 calc R U . . .
H1AB_4 H 1.327043 0.475903 0.403154 0.318 Uiso 1 1 calc R U . . .
C2_4 C 1.149(2) 0.5210(9) 0.3941(11) 0.296(11) Uani 1 1 d D U . . .
H2A_4 H 1.195236 0.570844 0.408308 0.443 Uiso 1 1 calc R U . . .
H2B_4 H 1.132678 0.504551 0.355888 0.443 Uiso 1 1 calc R U . . .
H2C_4 H 1.060996 0.518215 0.405377 0.443 Uiso 1 1 calc R U . . .
C3_4 C 1.0941(17) 0.3569(13) 0.3091(5) 0.266(8) Uani 1 1 d D U . . .
H3A_4 H 1.035283 0.309827 0.290754 0.319 Uiso 1 1 calc R U . . .
H3AB_4 H 1.043962 0.394955 0.302920 0.319 Uiso 1 1 calc R U . . .
C4_4 C 1.228(2) 0.3584(15) 0.2890(7) 0.261(9) Uani 1 1 d D U . . .
H4A_4 H 1.207574 0.350377 0.251463 0.391 Uiso 1 1 calc R U . . .
H4B_4 H 1.285011 0.405260 0.307410 0.391 Uiso 1 1 calc R U . . .
H4C_4 H 1.276369 0.320486 0.295295 0.391 Uiso 1 1 calc R U . . .
C5_4 C 0.9603(12) 0.3819(11) 0.4039(7) 0.283(9) Uani 1 1 d D U . . .
H5A_4 H 0.931446 0.427353 0.401875 0.339 Uiso 1 1 calc R U . . .
H5AB_4 H 0.891818 0.341392 0.379303 0.339 Uiso 1 1 calc R U . . .
C6_4 C 0.9708(18) 0.3806(18) 0.4598(7) 0.314(12) Uani 1 1 d D U . . .
H6A_4 H 0.881673 0.384724 0.469834 0.471 Uiso 1 1 calc R U . . .
H6B_4 H 0.999004 0.335314 0.461363 0.471 Uiso 1 1 calc R U . . .
H6C_4 H 1.038494 0.420975 0.483856 0.471 Uiso 1 1 calc R U . . .
P1_5 P 1.3590(11) 0.2268(6) 0.4546(4) 0.319(4) Uani 1 1 d D U . . .
C1_5 C 1.5188(18) 0.2835(13) 0.5089(7) 0.340(10) Uani 1 1 d D U . . .
H1A_5 H 1.498938 0.331303 0.528706 0.408 Uiso 1 1 calc R U . . .
H1AB_5 H 1.546523 0.258087 0.533638 0.408 Uiso 1 1 calc R U . . .
C2_5 C 1.6302(19) 0.2903(17) 0.4777(11) 0.331(11) Uani 1 1 d D U . . .
H2A_5 H 1.714497 0.317958 0.501701 0.497 Uiso 1 1 calc R U . . .
H2B_5 H 1.647126 0.242269 0.458148 0.497 Uiso 1 1 calc R U . . .
H2C_5 H 1.599890 0.314948 0.453252 0.497 Uiso 1 1 calc R U . . .
C3_5 C 1.422(2) 0.1320(10) 0.4299(11) 0.408(11) Uani 1 1 d D U . . .
H3A_5 H 1.508975 0.137096 0.417885 0.490 Uiso 1 1 calc R U . . .
H3AB_5 H 1.436050 0.111714 0.458409 0.490 Uiso 1 1 calc R U . . .
C4_5 C 1.310(3) 0.0830(13) 0.3846(12) 0.436(14) Uani 1 1 d D U . . .
H4A_5 H 1.336686 0.035439 0.371163 0.653 Uiso 1 1 calc R U . . .
H4B_5 H 1.224142 0.078511 0.397027 0.653 Uiso 1 1 calc R U . . .
H4C_5 H 1.296724 0.103774 0.356692 0.653 Uiso 1 1 calc R U . . .
C5_5 C 1.237(2) 0.2086(16) 0.5006(8) 0.356(10) Uani 1 1 d D U . . .
H5A_5 H 1.263966 0.170066 0.513902 0.428 Uiso 1 1 calc R U . . .
H5AB_5 H 1.239641 0.252644 0.530720 0.428 Uiso 1 1 calc R U . . .
C6_5 C 1.0928(18) 0.1853(17) 0.4658(11) 0.392(12) Uani 1 1 d D U . . .
H6A_5 H 1.026747 0.175334 0.486278 0.588 Uiso 1 1 calc R U . . .
H6B_5 H 1.068014 0.223920 0.452912 0.588 Uiso 1 1 calc R U . . .
H6C_5 H 1.092192 0.141841 0.436195 0.588 Uiso 1 1 calc R U . . .
P1_6 P 0.6134(9) 0.4595(5) 0.7927(4) 0.367(5) Uani 1 1 d D U . . .
C1_6 C 0.559(2) 0.4545(10) 0.7193(5) 0.411(11) Uani 1 1 d D U . . .
H1A_6 H 0.461384 0.459277 0.710296 0.493 Uiso 1 1 calc R U . . .
H1AB_6 H 0.617096 0.490389 0.710771 0.493 Uiso 1 1 calc R U . . .
C2_6 C 0.586(4) 0.3773(12) 0.6939(8) 0.439(14) Uani 1 1 d D U . . .
H2A_6 H 0.564433 0.364086 0.655817 0.658 Uiso 1 1 calc R U . . .
H2B_6 H 0.682776 0.374773 0.705115 0.658 Uiso 1 1 calc R U . . .
H2C_6 H 0.529103 0.344068 0.704646 0.658 Uiso 1 1 calc R U . . .
C3_6 C 0.4306(12) 0.4448(11) 0.8104(9) 0.422(11) Uani 1 1 d D U . . .
H3A_6 H 0.363099 0.415281 0.778651 0.507 Uiso 1 1 calc R U . . .
H3AB_6 H 0.434930 0.419340 0.836051 0.507 Uiso 1 1 calc R U . . .
C4_6 C 0.3873(11) 0.5185(12) 0.8336(6) 0.447(13) Uani 1 1 d D U . . .
H4A_6 H 0.297311 0.512057 0.842529 0.670 Uiso 1 1 calc R U . . .
H4B_6 H 0.454235 0.547228 0.865119 0.670 Uiso 1 1 calc R U . . .
H4C_6 H 0.382634 0.543182 0.807902 0.670 Uiso 1 1 calc R U . . .
C5_6 C 0.6680(17) 0.5646(5) 0.8290(3) 0.438(11) Uani 1 1 d D U . . .
H5A_6 H 0.737731 0.584433 0.813387 0.526 Uiso 1 1 calc R U . . .
H5AB_6 H 0.588195 0.590166 0.827416 0.526 Uiso 1 1 calc R U . . .
C6_6 C 0.727170 0.570797 0.885656 0.465(14) Uani 1 1 d D U . . .
H6A_6 H 0.757347 0.621517 0.906893 0.697 Uiso 1 1 calc R U . . .
H6B_6 H 0.656663 0.550250 0.900004 0.697 Uiso 1 1 calc R U . . .
H6C_6 H 0.805088 0.544560 0.886080 0.697 Uiso 1 1 calc R U . . .
P1_7 P 0.534(5) 0.499(3) 1.001(3) 0.49(2) Uani 0.5 1 d D U P A -1
F1_7 F 0.637(6) 0.550(4) 1.056(3) 0.52(2) Uani 0.5 1 d D U P A -1
F2_7 F 0.401(6) 0.531(3) 1.024(3) 0.48(2) Uani 0.5 1 d D U P A -1
F3_7 F 0.432(6) 0.448(4) 0.945(3) 0.50(2) Uani 0.5 1 d D U P A -1
F4_7 F 0.668(6) 0.477(4) 0.975(3) 0.50(2) Uani 0.5 1 d D U P A -1
F5_7 F 0.555(7) 0.564(4) 0.976(3) 0.49(2) Uani 0.5 1 d D U P A -1
F6_7 F 0.527(6) 0.432(4) 1.024(3) 0.49(2) Uani 0.5 1 d D U P A -1
P1_8 P 1.3285(14) 0.8359(8) 0.7019(7) 0.678(14) Uani 1 1 d D U . . .
F1_8 F 1.433(2) 0.8216(16) 0.7489(10) 0.672(15) Uani 1 1 d D U . . .
F2_8 F 1.2019(19) 0.7869(14) 0.7129(12) 0.671(16) Uani 1 1 d D U . . .
F3_8 F 1.223(2) 0.8508(16) 0.6553(11) 0.686(16) Uani 1 1 d D U . . .
F4_8 F 1.450(2) 0.8945(14) 0.6973(13) 0.682(16) Uani 1 1 d D U . . .
F5_8 F 1.297(3) 0.9098(12) 0.7447(11) 0.699(16) Uani 1 1 d D U . . .
F6_8 F 1.372(3) 0.7677(13) 0.6580(11) 0.686(16) Uani 1 1 d D U . . .
P1_10 P -0.494(3) 0.1406(13) 0.6296(9) 0.501(13) Uani 0.5 1 d D U P . .
F1_10 F -0.413(4) 0.137(3) 0.5814(14) 0.504(14) Uani 0.5 1 d D U P . .
F2_10 F -0.394(4) 0.2170(19) 0.6660(16) 0.504(15) Uani 0.5 1 d D U P . .
F3_10 F -0.576(4) 0.145(3) 0.6778(13) 0.499(14) Uani 0.5 1 d D U P . .
F4_10 F -0.610(4) 0.073(2) 0.5897(15) 0.505(15) Uani 0.5 1 d D U P . .
F5_10 F -0.605(4) 0.185(2) 0.6067(17) 0.506(14) Uani 0.5 1 d D U P . .
F6_10 F -0.393(4) 0.089(2) 0.6491(18) 0.493(14) Uani 0.5 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1_2 2.01(3) . ?
Pt1 N1_1 2.061(9) . ?
Pt1 P1_6 2.084(10) . ?
Pt1 P1_3 2.529(13) . ?
Pt1 C2_3 2.55(3) . ?
Pt2 C16_2 1.78(4) . ?
Pt2 N2_1 2.1(2) 2_656 ?
Pt2 P1_4 2.256(8) . ?
Pt2 P1_5 2.270(11) . ?
N1_1 C1_1 1.3900 . ?
N1_1 C5_1 1.3900 . ?
C1_1 C2_1 1.3900 . ?
C2_1 C3_1 1.3900 . ?
C3_1 C4_1 1.3900 . ?
C3_1 C6_1 1.596(7) . ?
C4_1 C5_1 1.3900 . ?
C6_1 C7_1 1.3900 . ?
C6_1 C11_1 1.3900 . ?
C7_1 C8_1 1.3900 . ?
C8_1 C9_1 1.3900 . ?
C9_1 C10_1 1.3900 . ?
C9_1 N3_1 1.40(2) . ?
C10_1 C11_1 1.3900 . ?
C10_1 C12_1 1.422(18) . ?
C12_1 C13_1 1.3900 . ?
C12_1 C17_1 1.3900 . ?
C13_1 C14_1 1.3900 . ?
C13_1 N3_1 1.49(2) . ?
C14_1 C15_1 1.3900 . ?
C15_1 C16_1 1.3900 . ?
C16_1 C17_1 1.3900 . ?
C16_1 C18_1 1.534(17) . ?
C18_1 C19_1 1.3900 . ?
C18_1 C22_1 1.3900 . ?
C19_1 C20_1 1.3900 . ?
C20_1 N2_1 1.3900 . ?
N2_1 C21_1 1.3900 . ?
C21_1 C22_1 1.3900 . ?
N3_1 C23_1 1.530(10) . ?
C23_1 C24_1 1.473(8) . ?
C23_1 C30_1 1.479(8) . ?
C24_1 C25_1 1.3900 . ?
C24_1 C29_1 1.3900 . ?
C25_1 C26_1 1.3900 . ?
C25_1 Cl2_1 1.669(16) . ?
C26_1 C27_1 1.3900 . ?
C27_1 C28_1 1.3900 . ?
C27_1 Cl3_1 1.651(18) . ?
C28_1 C29_1 1.3900 . ?
C29_1 Cl1_1 1.684(17) . ?
Cl3_1 Cl4_1 2.00(3) 1_455 ?
Cl2_1 C6_3 2.17(3) 1_455 ?
C30_1 C31_1 1.3900 . ?
C30_1 C35_1 1.3900 . ?
C31_1 C32_1 1.3900 . ?
C31_1 Cl4_1 1.707(17) . ?
C32_1 C33_1 1.3900 . ?
C33_1 C34_1 1.3900 . ?
C33_1 Cl5_1 1.663(17) . ?
C34_1 C35_1 1.3900 . ?
C35_1 Cl6_1 1.697(18) . ?
P1_3 C1_3 1.977(10) . ?
P1_3 C5_3 1.985(9) . ?
P1_3 C3_3 1.990(10) . ?
C1_3 C2_3 1.537(6) . ?
C3_3 C4_3 1.531(6) . ?
C5_3 C6_3 1.540(6) . ?
C1_2 C2_2 1.12(3) . ?
N1_2 C9_2 1.36(2) . ?
N1_2 C6_2 1.421(19) . ?
C2_2 C3_2 1.45(3) . ?
C3_2 C4_2 1.3900 . ?
C3_2 C8_2 1.3900 . ?
C4_2 C5_2 1.3900 . ?
C5_2 C6_2 1.3900 . ?
C5_2 C10_2 1.504(16) . ?
C6_2 C7_2 1.3900 . ?
C7_2 C8_2 1.3900 . ?
C9_2 C10_2 1.3900 . ?
C9_2 C14_2 1.3900 . ?
C10_2 C11_2 1.3900 . ?
C11_2 C12_2 1.3900 . ?
C12_2 C13_2 1.3900 . ?
C12_2 C15_2 1.52(3) . ?
C13_2 C14_2 1.3900 . ?
C15_2 C16_2 1.25(3) . ?
P1_4 C1_4 1.968(10) . ?
P1_4 C5_4 1.981(9) . ?
P1_4 C3_4 1.986(10) . ?
C1_4 C2_4 1.534(6) . ?
C3_4 C4_4 1.531(6) . ?
C5_4 C6_4 1.537(6) . ?
P1_5 C1_5 1.977(10) . ?
P1_5 C5_5 1.986(9) . ?
P1_5 C3_5 1.987(10) . ?
C1_5 C2_5 1.535(6) . ?
C3_5 C4_5 1.531(6) . ?
C5_5 C6_5 1.540(6) . ?
P1_6 C1_6 1.977(10) . ?
P1_6 C5_6 1.985(9) . ?
P1_6 C3_6 1.990(10) . ?
C1_6 C2_6 1.540(6) . ?
C3_6 C4_6 1.532(6) . ?
C5_6 C6_6 1.543(6) . ?
P1_7 F3_7 1.650(10) . ?
P1_7 F1_7 1.652(10) . ?
P1_7 F6_7 1.653(10) . ?
P1_7 F2_7 1.654(10) . ?
P1_7 F4_7 1.654(10) . ?
P1_7 F5_7 1.655(10) . ?
P1_8 F6_8 1.650(10) . ?
P1_8 F1_8 1.651(10) . ?
P1_8 F3_8 1.652(10) . ?
P1_8 F2_8 1.652(10) . ?
P1_8 F4_8 1.654(10) . ?
P1_8 F5_8 1.657(10) . ?
P1_10 F1_10 1.651(10) . ?
P1_10 F5_10 1.652(10) . ?
P1_10 F3_10 1.652(10) . ?
P1_10 F6_10 1.654(10) . ?
P1_10 F2_10 1.654(10) . ?
P1_10 F4_10 1.656(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_2 Pt1 N1_1 178.8(10) . . ?
C1_2 Pt1 P1_6 88.3(9) . . ?
N1_1 Pt1 P1_6 92.8(4) . . ?
C1_2 Pt1 P1_3 82.9(9) . . ?
N1_1 Pt1 P1_3 96.0(5) . . ?
P1_6 Pt1 P1_3 128.9(4) . . ?
C1_2 Pt1 C2_3 90.5(11) . . ?
N1_1 Pt1 C2_3 88.6(7) . . ?
P1_6 Pt1 C2_3 165.5(5) . . ?
P1_3 Pt1 C2_3 65.2(5) . . ?
C16_2 Pt2 N2_1 176(3) . 2_656 ?
C16_2 Pt2 P1_4 87.2(8) . . ?
N2_1 Pt2 P1_4 95(6) 2_656 . ?
C16_2 Pt2 P1_5 85.4(8) . . ?
N2_1 Pt2 P1_5 92(6) 2_656 . ?
P1_4 Pt2 P1_5 169.9(4) . . ?
C1_1 N1_1 C5_1 120.0 . . ?
C1_1 N1_1 Pt1 113.6(8) . . ?
C5_1 N1_1 Pt1 126.3(8) . . ?
N1_1 C1_1 C2_1 120.0 . . ?
C3_1 C2_1 C1_1 120.0 . . ?
C4_1 C3_1 C2_1 120.0 . . ?
C4_1 C3_1 C6_1 118.3(13) . . ?
C2_1 C3_1 C6_1 121.7(13) . . ?
C5_1 C4_1 C3_1 120.0 . . ?
C4_1 C5_1 N1_1 120.0 . . ?
C7_1 C6_1 C11_1 120.0 . . ?
C7_1 C6_1 C3_1 118.2(13) . . ?
C11_1 C6_1 C3_1 121.8(13) . . ?
C8_1 C7_1 C6_1 120.0 . . ?
C7_1 C8_1 C9_1 120.0 . . ?
C10_1 C9_1 C8_1 120.0 . . ?
C10_1 C9_1 N3_1 114.1(15) . . ?
C8_1 C9_1 N3_1 125.9(15) . . ?
C9_1 C10_1 C11_1 120.0 . . ?
C9_1 C10_1 C12_1 109.4(14) . . ?
C11_1 C10_1 C12_1 130.2(14) . . ?
C10_1 C11_1 C6_1 120.0 . . ?
C13_1 C12_1 C17_1 120.0 . . ?
C13_1 C12_1 C10_1 102.3(17) . . ?
C17_1 C12_1 C10_1 137.6(17) . . ?
C12_1 C13_1 C14_1 120.0 . . ?
C12_1 C13_1 N3_1 115.5(17) . . ?
C14_1 C13_1 N3_1 124.5(17) . . ?
C13_1 C14_1 C15_1 120.0 . . ?
C16_1 C15_1 C14_1 120.0 . . ?
C15_1 C16_1 C17_1 120.0 . . ?
C15_1 C16_1 C18_1 120.3(15) . . ?
C17_1 C16_1 C18_1 119.7(15) . . ?
C16_1 C17_1 C12_1 120.0 . . ?
C19_1 C18_1 C22_1 120.0 . . ?
C19_1 C18_1 C16_1 118.3(16) . . ?
C22_1 C18_1 C16_1 121.7(16) . . ?
C20_1 C19_1 C18_1 120.0 . . ?
C19_1 C20_1 N2_1 120.0 . . ?
C21_1 N2_1 C20_1 120.0 . . ?
C21_1 N2_1 Pt2 118.1(11) . 2_656 ?
C20_1 N2_1 Pt2 121.8(11) . 2_656 ?
N2_1 C21_1 C22_1 120.0 . . ?
C21_1 C22_1 C18_1 120.0 . . ?
C9_1 N3_1 C13_1 98.3(15) . . ?
C9_1 N3_1 C23_1 134(2) . . ?
C13_1 N3_1 C23_1 128(2) . . ?
C24_1 C23_1 C30_1 132.7(8) . . ?
C24_1 C23_1 N3_1 115.9(13) . . ?
C30_1 C23_1 N3_1 111.2(13) . . ?
C25_1 C24_1 C29_1 120.0 . . ?
C25_1 C24_1 C23_1 123.0(7) . . ?
C29_1 C24_1 C23_1 117.0(6) . . ?
C26_1 C25_1 C24_1 120.0 . . ?
C26_1 C25_1 Cl2_1 118.5(7) . . ?
C24_1 C25_1 Cl2_1 121.5(7) . . ?
C25_1 C26_1 C27_1 120.0 . . ?
C28_1 C27_1 C26_1 120.0 . . ?
C28_1 C27_1 Cl3_1 120.8(7) . . ?
C26_1 C27_1 Cl3_1 119.2(7) . . ?
C27_1 C28_1 C29_1 120.0 . . ?
C28_1 C29_1 C24_1 120.0 . . ?
C28_1 C29_1 Cl1_1 122.1(7) . . ?
C24_1 C29_1 Cl1_1 117.9(7) . . ?
C27_1 Cl3_1 Cl4_1 153.5(15) . 1_455 ?
C25_1 Cl2_1 C6_3 147.3(11) . 1_455 ?
C31_1 C30_1 C35_1 120.0 . . ?
C31_1 C30_1 C23_1 123.6(7) . . ?
C35_1 C30_1 C23_1 116.4(7) . . ?
C32_1 C31_1 C30_1 120.0 . . ?
C32_1 C31_1 Cl4_1 119.3(7) . . ?
C30_1 C31_1 Cl4_1 120.7(7) . . ?
C31_1 C32_1 C33_1 120.0 . . ?
C34_1 C33_1 C32_1 120.0 . . ?
C34_1 C33_1 Cl5_1 120.5(7) . . ?
C32_1 C33_1 Cl5_1 119.5(7) . . ?
C35_1 C34_1 C33_1 120.0 . . ?
C34_1 C35_1 C30_1 120.0 . . ?
C34_1 C35_1 Cl6_1 123.0(7) . . ?
C30_1 C35_1 Cl6_1 117.0(7) . . ?
C31_1 Cl4_1 Cl3_1 83.5(11) . 1_655 ?
C1_3 P1_3 C5_3 101.2(7) . . ?
C1_3 P1_3 C3_3 100.2(6) . . ?
C5_3 P1_3 C3_3 100.0(7) . . ?
C1_3 P1_3 Pt1 88.0(7) . . ?
C5_3 P1_3 Pt1 122.7(6) . . ?
C3_3 P1_3 Pt1 134.2(7) . . ?
C2_3 C1_3 P1_3 101.6(9) . . ?
C1_3 C2_3 Pt1 98.0(11) . . ?
C4_3 C3_3 P1_3 107.2(10) . . ?
C6_3 C5_3 P1_3 105.4(9) . . ?
C5_3 C6_3 Cl2_1 146.6(14) . 1_655 ?
C2_2 C1_2 Pt1 172(3) . . ?
C9_2 N1_2 C6_2 110.8(18) . . ?
C1_2 C2_2 C3_2 172(4) . . ?
C4_2 C3_2 C8_2 120.0 . . ?
C4_2 C3_2 C2_2 122.8(19) . . ?
C8_2 C3_2 C2_2 117.2(18) . . ?
C5_2 C4_2 C3_2 120.0 . . ?
C4_2 C5_2 C6_2 120.0 . . ?
C4_2 C5_2 C10_2 132.5(15) . . ?
C6_2 C5_2 C10_2 107.3(15) . . ?
C7_2 C6_2 C5_2 120.0 . . ?
C7_2 C6_2 N1_2 133.3(16) . . ?
C5_2 C6_2 N1_2 106.7(16) . . ?
C8_2 C7_2 C6_2 120.0 . . ?
C7_2 C8_2 C3_2 120.0 . . ?
N1_2 C9_2 C10_2 109.6(16) . . ?
N1_2 C9_2 C14_2 130.4(16) . . ?
C10_2 C9_2 C14_2 120.0 . . ?
C9_2 C10_2 C11_2 120.0 . . ?
C9_2 C10_2 C5_2 105.5(15) . . ?
C11_2 C10_2 C5_2 134.4(14) . . ?
C12_2 C11_2 C10_2 120.0 . . ?
C11_2 C12_2 C13_2 120.0 . . ?
C11_2 C12_2 C15_2 121.9(15) . . ?
C13_2 C12_2 C15_2 118.1(15) . . ?
C14_2 C13_2 C12_2 120.0 . . ?
C13_2 C14_2 C9_2 120.0 . . ?
C16_2 C15_2 C12_2 171(2) . . ?
C15_2 C16_2 Pt2 175(3) . . ?
C1_4 P1_4 C5_4 103.4(6) . . ?
C1_4 P1_4 C3_4 103.1(6) . . ?
C5_4 P1_4 C3_4 100.3(6) . . ?
C1_4 P1_4 Pt2 112.5(6) . . ?
C5_4 P1_4 Pt2 115.6(6) . . ?
C3_4 P1_4 Pt2 119.9(8) . . ?
C2_4 C1_4 P1_4 108.7(8) . . ?
C4_4 C3_4 P1_4 107.4(9) . . ?
C6_4 C5_4 P1_4 108.2(9) . . ?
C1_5 P1_5 C5_5 98.9(6) . . ?
C1_5 P1_5 C3_5 100.9(7) . . ?
C5_5 P1_5 C3_5 100.6(7) . . ?
C1_5 P1_5 Pt2 110.5(9) . . ?
C5_5 P1_5 Pt2 106.8(9) . . ?
C3_5 P1_5 Pt2 133.9(10) . . ?
C2_5 C1_5 P1_5 103.6(10) . . ?
C4_5 C3_5 P1_5 106.8(10) . . ?
C6_5 C5_5 P1_5 105.2(10) . . ?
C1_6 P1_6 C5_6 101.4(6) . . ?
C1_6 P1_6 C3_6 100.3(6) . . ?
C5_6 P1_6 C3_6 100.7(5) . . ?
C1_6 P1_6 Pt1 116.4(6) . . ?
C5_6 P1_6 Pt1 117.7(5) . . ?
C3_6 P1_6 Pt1 117.4(5) . . ?
C2_6 C1_6 P1_6 96.7(9) . . ?
C4_6 C3_6 P1_6 108.6(7) . . ?
C6_6 C5_6 P1_6 103.5(5) . . ?
F3_7 P1_7 F1_7 179.4(8) . . ?
F3_7 P1_7 F6_7 90.7(6) . . ?
F1_7 P1_7 F6_7 89.8(6) . . ?
F3_7 P1_7 F2_7 90.4(6) . . ?
F1_7 P1_7 F2_7 89.9(6) . . ?
F6_7 P1_7 F2_7 95.6(18) . . ?
F3_7 P1_7 F4_7 89.6(6) . . ?
F1_7 P1_7 F4_7 90.0(6) . . ?
F6_7 P1_7 F4_7 92.9(17) . . ?
F2_7 P1_7 F4_7 172(2) . . ?
F3_7 P1_7 F5_7 89.8(6) . . ?
F1_7 P1_7 F5_7 89.7(6) . . ?
F6_7 P1_7 F5_7 174.2(18) . . ?
F2_7 P1_7 F5_7 90.1(16) . . ?
F4_7 P1_7 F5_7 81.4(17) . . ?
F6_8 P1_8 F1_8 90.4(6) . . ?
F6_8 P1_8 F3_8 90.3(6) . . ?
F1_8 P1_8 F3_8 179.4(8) . . ?
F6_8 P1_8 F2_8 94.9(16) . . ?
F1_8 P1_8 F2_8 89.2(6) . . ?
F3_8 P1_8 F2_8 90.6(6) . . ?
F6_8 P1_8 F4_8 93.1(15) . . ?
F1_8 P1_8 F4_8 90.3(6) . . ?
F3_8 P1_8 F4_8 89.8(6) . . ?
F2_8 P1_8 F4_8 172.0(19) . . ?
F6_8 P1_8 F5_8 174.0(16) . . ?
F1_8 P1_8 F5_8 90.0(6) . . ?
F3_8 P1_8 F5_8 89.4(6) . . ?
F2_8 P1_8 F5_8 91.1(15) . . ?
F4_8 P1_8 F5_8 80.9(14) . . ?
F1_10 P1_10 F5_10 90.3(6) . . ?
F1_10 P1_10 F3_10 179.8(8) . . ?
F5_10 P1_10 F3_10 89.6(6) . . ?
F1_10 P1_10 F6_10 89.9(6) . . ?
F5_10 P1_10 F6_10 174(2) . . ?
F3_10 P1_10 F6_10 90.2(6) . . ?
F1_10 P1_10 F2_10 89.8(6) . . ?
F5_10 P1_10 F2_10 90.8(18) . . ?
F3_10 P1_10 F2_10 90.2(6) . . ?
F6_10 P1_10 F2_10 94.9(19) . . ?
F1_10 P1_10 F4_10 89.9(6) . . ?
F5_10 P1_10 F4_10 79.5(17) . . ?
F3_10 P1_10 F4_10 90.1(6) . . ?
F6_10 P1_10 F4_10 94.8(18) . . ?
F2_10 P1_10 F4_10 170(2) . . ?

_refine_diff_density_max         1.124
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.109




# start Validation Reply Form
_vrf_PLAT026_20200524tq_1_73_0m_sq_sq 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        28% Check 
RESPONSE: crystal weakly diffracted, can't be improved
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_1380
_database_code_depnum_ccdc_archive 'CCDC 2045294'
loop_
_audit_author_name
_audit_author_address
b
;ECNU
China
;
_audit_update_record             
;
2020-11-19 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;
_audit_creation_date             2020-08-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C94 H96 Cl12 N6 P4 Pt2, 2(C F3 O3 S)'
_chemical_formula_sum            'C96 H96 Cl12 F6 N6 O6 P4 Pt2 S2'
_chemical_formula_weight         2547.36
_chemical_melting_point          ?
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'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   21.627(2)
_cell_length_b                   16.869(2)
_cell_length_c                   36.647(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.494(11)
_cell_angle_gamma                90
_cell_volume                     13365(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6073
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      64.3210
_cell_measurement_theta_min      3.3620
_shelx_estimated_absorpt_T_max   0.477
_shelx_estimated_absorpt_T_min   0.255
_exptl_absorpt_coefficient_mu    7.233
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5072
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1930
_diffrn_reflns_av_unetI/netI     0.1420
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            62932
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         3.323
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  18.00   1.00    5.00    --    0.00 -38.00  60.00   45
  2  ω    -18.00  37.00   1.00    5.00    --    0.00  19.00 -90.00   55
  3  ω     57.00  84.00   1.00    5.00    --    0.00  19.00 -90.00   27
  4  ω    -88.00 -61.00   1.00    5.00    --    0.00 -38.00  60.00   27
  5  ω     15.00  89.00   1.00    5.00    --    0.00  38.00 -60.00   74
  6  ω    -83.00   9.00   1.00    5.00    --    0.00 -38.00 -30.00   92
  7  ω      7.00  62.00   1.00    5.00    --   95.80 -15.00  30.00   55
  8  ω     41.00 117.00   1.00    5.00    --   95.80 -82.00-180.00   76
  9  ω     76.00 184.00   1.00    5.00    --   95.80  45.00-180.00  108
 10  ω     76.00 185.00   1.00    5.00    --   95.80  45.00 150.00  109
 11  ω     78.00 105.00   1.00    5.00    --   95.80 -82.00 -90.00   27
 12  ω      7.00 101.00   1.00    5.00    --   95.80 -82.00 -30.00   94
 13  ω     93.00 125.00   1.00    5.00    --   95.80 -82.00-120.00   32
 14  ω      9.00  59.00   1.00    5.00    --   95.80 -61.00 -90.00   50
 15  ω      7.00 119.00   1.00    5.00    --   95.80 -61.00-150.00  112
 16  ω     14.00 119.00   1.00    5.00    --   95.80 -61.00  30.00  105
 17  ω     84.00 109.00   1.00    5.00    --   95.80 -61.00 -90.00   25
 18  ω     91.00 118.00   1.00    5.00    --   95.80 -82.00  90.00   27
 19  ω      9.00  37.00   1.00    5.00    --   95.80 -82.00-120.00   28
 20  ω    101.00 147.00   1.00    5.00    --   95.80  45.00 120.00   46
 21  ω     43.00 125.00   1.00    5.00    --   95.80 -82.00  30.00   82
 22  ω     81.00 119.00   1.00    5.00    --   95.80 -82.00 120.00   38
 23  ω     41.00  85.00   1.00    5.00    --   95.80 -61.00-180.00   44
 24  ω     10.00  86.00   1.00    5.00    --   95.80 -15.00-150.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0682810000
_diffrn_orient_matrix_UB_12      0.0206233000
_diffrn_orient_matrix_UB_13      0.0083814000
_diffrn_orient_matrix_UB_21      0.0086827000
_diffrn_orient_matrix_UB_22      0.0207077000
_diffrn_orient_matrix_UB_23      -0.0404018000
_diffrn_orient_matrix_UB_31      -0.0184614000
_diffrn_orient_matrix_UB_32      0.0866706000
_diffrn_orient_matrix_UB_33      0.0077532000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5074
_reflns_number_total             11810
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (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)'
_refine_diff_density_max         2.662
_refine_diff_density_min         -1.769
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         11810
_refine_ls_number_restraints     398
_refine_ls_R_factor_all          0.2292
_refine_ls_R_factor_gt           0.1501
_refine_ls_restrained_S_all      1.286
_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/[σ²(Fo²)+(0.1500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3485
_refine_ls_wR_factor_ref         0.3885
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C29-C30
 1.52 with sigma of 0.01
 C25-C26
 1.52 with sigma of 0.01
 C23-C24
 1.52 with sigma of 0.01
 P1-C23
 1.68 with sigma of 0.01
 C48-F2
 1.32 with sigma of 0.01
 C48-F3
 1.32 with sigma of 0.01
 C48-F1
 1.32 with sigma of 0.01
 C33-C34
 1.52 with sigma of 0.01
 C34-C33
 1.52 with sigma of 0.01
 C31-C32
 1.52 with sigma of 0.01
 C24-C23
 1.52 with sigma of 0.01
 P1-C27
 1.8 with sigma of 0.02
 C27-C28
 1.52 with sigma of 0.01
 H23B-H26B
 1.8 with sigma of 0.01
 H25A-H29B
 1.95 with sigma of 0.02
 H27B-H33A
 2 with sigma of 0.02
3. Rigid bond restraints
 C5, C4, C3, N1, C2, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C7, C6, C17, C16, C15, C8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C12, C11, C10, C9, C14, C13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C20, N3, C21, C22, C18, C19
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 S1, O2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 S1, O3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 S1, O1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C25, C26
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C23, C24
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C27, C28
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C33, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C31, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C35, C40, C39, C38, C37, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C46, C47, C42, C43, C44, C45
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C46, C45, C44, C43, C42, C47
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C36, C37, C38, C39, C40, C35
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C48, F2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C48, F1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C48, F3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C36, Cl2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P1, C23
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P1, C25
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P2, C31
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P1, C27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P2, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C41, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C45, Cl5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C35, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl1, C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C20 \\sim N3 \\sim C21 \\sim C22 \\sim C18 \\sim C19: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
S1 \\sim O3: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O2 \\sim S1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
S1 \\sim O1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C23 \\sim C24: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C27 \\sim C28: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C25 \\sim C26: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C33 \\sim C34: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C31 \\sim C32: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C29 \\sim C30: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C47 \\sim C46 \\sim C45 \\sim C44 \\sim C43 \\sim C42: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002
C36 \\sim C35 \\sim C40 \\sim C39 \\sim C38 \\sim C37: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002
C48 \\sim F2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C48 \\sim F1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C48 \\sim F3: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C41 \\sim C42: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C45 \\sim Cl5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C35 \\sim C41: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C38 \\sim Cl1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(N3) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C32) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C48) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C26) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C27) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C30) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C33(H33A,H33B), C31(H31A,H31B), C25(H25A,H25B), C27(H27A,
 H27B), C23(H23A,H23B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C1(H1), C2(H2), C20(H20), C19(H19), C22(H22), C21(H21), C3(H3),
 C17(H17), C10(H10), C7(H7), C37(H37), C39(H39), C16(H16), C44(H44), C46(H46),
 C13(H13), C12(H12)
5.c Fitted hexagon refined as free rotating group:
 N3(C20,C19,C18,C22,C21), C35(C36,C37,C38,C39,C40), C42(C43,C44,C45,C46,C47)
5.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C34(H34A,H34B,H34C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.39988(4) 0.55434(6) 0.67507(2) 0.0902(4) Uani 1 1 d . . . . .
P2 P 0.4992(3) 0.5150(4) 0.68451(19) 0.1102(19) Uani 1 1 d . U . . .
S1 S 0.4188(4) 0.8018(5) 0.73934(15) 0.129(2) Uani 1 1 d . U . . .
P1 P 0.3611(4) 0.4790(4) 0.72110(16) 0.1113(19) Uani 1 1 d D U . . .
Cl4 Cl 0.5947(4) 1.0490(5) 0.45420(16) 0.173(4) Uani 1 1 d . . . . .
Cl3 Cl 0.4305(4) 0.9887(4) 0.45126(17) 0.130(2) Uani 1 1 d . . . . .
Cl6 Cl 0.6014(3) 0.7446(6) 0.4044(2) 0.173(3) Uani 1 1 d . . . . .
Cl2 Cl 0.5979(5) 0.9404(7) 0.34523(17) 0.225(4) Uani 1 1 d . U . . .
Cl1 Cl 0.4308(5) 1.1700(6) 0.3317(2) 0.230(4) Uani 1 1 d . U . . .
Cl5 Cl 0.8031(5) 0.8845(9) 0.4590(2) 0.233(4) Uani 1 1 d . U . . .
C4 C 0.2747(8) 0.6076(10) 0.3804(4) 0.069(4) Uani 1 1 d . U . . .
H4 H 0.293550 0.589500 0.401972 0.083 Uiso 1 1 calc R . . . .
C1 C 0.2633(9) 0.7035(11) 0.3343(4) 0.078(4) Uani 1 1 d . U . . .
H1 H 0.277509 0.746288 0.320850 0.094 Uiso 1 1 calc R . . . .
C2 C 0.2043(9) 0.6647(10) 0.3247(4) 0.072(4) Uani 1 1 d . U . . .
H2 H 0.176114 0.690294 0.309177 0.087 Uiso 1 1 calc R . . . .
N3 N 0.4248(5) 0.6186(6) 0.6287(2) 0.079(3) Uani 1 1 d . U . . .
C20 C 0.4181(5) 0.5804(5) 0.5952(3) 0.075(3) Uani 1 1 d G U . . .
H20 H 0.404327 0.528150 0.594230 0.090 Uiso 1 1 calc R . . . .
C19 C 0.4320(6) 0.6201(6) 0.5632(2) 0.072(3) Uani 1 1 d G U . . .
H19 H 0.427502 0.594530 0.540854 0.087 Uiso 1 1 calc R . . . .
C18 C 0.4525(6) 0.6982(6) 0.5647(2) 0.074(3) Uani 1 1 d G U . . .
C22 C 0.4592(6) 0.7364(5) 0.5982(3) 0.076(3) Uani 1 1 d G U . . .
H22 H 0.472959 0.788627 0.599185 0.092 Uiso 1 1 calc R . . . .
C21 C 0.4453(6) 0.6966(6) 0.6302(2) 0.076(3) Uani 1 1 d G U . . .
H21 H 0.449783 0.722248 0.652561 0.091 Uiso 1 1 calc R . . . .
C6 C 0.3524(8) 0.7217(8) 0.3787(4) 0.055(3) Uani 1 1 d . U . . .
C3 C 0.2229(10) 0.5646(12) 0.3655(4) 0.092(5) Uani 1 1 d . U . . .
H3 H 0.211425 0.515778 0.374952 0.110 Uiso 1 1 calc R . . . .
F3 F 0.3417(8) 0.8882(11) 0.7744(5) 0.182(6) Uani 1 1 d D U . . .
C5 C 0.2977(10) 0.6740(11) 0.3645(5) 0.091(5) Uani 1 1 d . U . . .
N1 N 0.1913(6) 0.5979(9) 0.3372(3) 0.070(3) Uani 1 1 d . U . . .
O2 O 0.4151(8) 0.7560(11) 0.7082(4) 0.140(5) Uani 1 1 d . U . . .
C17 C 0.3869(9) 0.7661(10) 0.3575(4) 0.072(5) Uani 1 1 d . U . . .
H17 H 0.380385 0.763738 0.332347 0.086 Uiso 1 1 calc R . . . .
N2 N 0.4943(8) 0.8435(10) 0.4308(4) 0.097(5) Uani 1 1 d . . . . .
C8 C 0.4182(9) 0.7507(12) 0.4297(4) 0.080(5) Uani 1 1 d . U . . .
C11 C 0.4681(11) 0.7401(13) 0.5306(5) 0.099(6) Uani 1 1 d . U . . .
C10 C 0.4313(8) 0.7231(11) 0.4991(4) 0.070(4) Uani 1 1 d . U . . .
H10 H 0.397502 0.689201 0.500576 0.084 Uiso 1 1 calc R . . . .
C7 C 0.3672(8) 0.7137(10) 0.4154(4) 0.063(4) Uani 1 1 d . U . . .
H7 H 0.342417 0.683087 0.430235 0.076 Uiso 1 1 calc R . . . .
C35 C 0.5120(10) 0.9674(10) 0.3955(5) 0.171(3) Uani 1 1 d . U . . .
C36 C 0.5374(8) 0.9921(12) 0.3630(5) 0.171(3) Uani 1 1 d G U . . .
C37 C 0.5117(10) 1.0558(12) 0.3439(3) 0.171(3) Uani 1 1 d G U . . .
H37 H 0.528657 1.072269 0.322165 0.205 Uiso 1 1 calc R . . . .
C38 C 0.4605(10) 1.0949(10) 0.3575(5) 0.171(3) Uani 1 1 d G U . . .
C39 C 0.4351(8) 1.0703(12) 0.3900(5) 0.171(3) Uani 1 1 d G U . . .
H39 H 0.400910 1.096417 0.399067 0.205 Uiso 1 1 calc R . . . .
C40 C 0.4609(10) 1.0065(12) 0.4091(3) 0.171(3) Uani 1 1 d G U . . .
F2 F 0.3045(9) 0.7967(12) 0.7428(5) 0.200(6) Uani 1 1 d D U . . .
C16 C 0.4351(8) 0.8186(12) 0.3724(5) 0.088(5) Uani 1 1 d . U . . .
H16 H 0.455070 0.856568 0.358573 0.106 Uiso 1 1 calc R . . . .
C15 C 0.4476(8) 0.8063(12) 0.4084(5) 0.077(5) Uani 1 1 d . U . . .
C14 C 0.4923(9) 0.8185(14) 0.4657(5) 0.089(5) Uani 1 1 d . U . . .
C9 C 0.4459(8) 0.7572(13) 0.4663(4) 0.084(5) Uani 1 1 d . U . . .
C41 C 0.5370(15) 0.902(2) 0.4150(6) 0.163(4) Uani 1 1 d . U . . .
O1 O 0.4375(10) 0.7752(12) 0.7739(4) 0.167(6) Uani 1 1 d . U . . .
C42 C 0.5994(7) 0.8985(16) 0.4294(5) 0.170(3) Uani 1 1 d . U . . .
C43 C 0.6320(11) 0.8291(13) 0.4230(4) 0.170(3) Uani 1 1 d G U . . .
C44 C 0.6947(10) 0.8247(12) 0.4320(5) 0.170(3) Uani 1 1 d G U . . .
H44 H 0.716509 0.778261 0.427727 0.204 Uiso 1 1 calc R . . . .
C45 C 0.7249(7) 0.8898(15) 0.4474(4) 0.170(3) Uani 1 1 d G U . . .
C46 C 0.6923(10) 0.9593(12) 0.4539(4) 0.170(3) Uani 1 1 d G U . . .
H46 H 0.712542 1.002818 0.464176 0.204 Uiso 1 1 calc R . . . .
C47 C 0.6296(10) 0.9636(12) 0.4448(5) 0.170(3) Uani 1 1 d G U . . .
O3 O 0.4648(11) 0.8660(13) 0.7364(5) 0.179(6) Uani 1 1 d . U . . .
C13 C 0.5282(9) 0.8341(12) 0.4957(4) 0.086(5) Uani 1 1 d . U . . .
H13 H 0.561946 0.868051 0.494574 0.103 Uiso 1 1 calc R . . . .
C12 C 0.5124(9) 0.7972(13) 0.5285(5) 0.092(6) Uani 1 1 d . U . . .
H12 H 0.533279 0.812438 0.549906 0.110 Uiso 1 1 calc R . . . .
C30 C 0.4998(12) 0.4023(15) 0.6328(5) 0.128(7) Uani 1 1 d D U . . .
H30A H 0.505530 0.450605 0.619449 0.191 Uiso 1 1 calc GR . . . .
H30B H 0.457213 0.386471 0.630785 0.191 Uiso 1 1 calc GR . . . .
H30C H 0.525402 0.361496 0.622917 0.191 Uiso 1 1 calc GR . . . .
C29 C 0.5176(11) 0.4154(16) 0.6725(5) 0.138(8) Uani 1 1 d D U . . .
H29A H 0.561495 0.406067 0.676434 0.166 Uiso 1 1 calc R . . . .
H29B H 0.495141 0.378766 0.687722 0.166 Uiso 1 1 calc DR . . . .
C48 C 0.3503(13) 0.8482(14) 0.7439(6) 0.184(6) Uani 1 1 d D U . . .
C33 C 0.5325(9) 0.5296(11) 0.7323(6) 0.114(4) Uani 1 1 d D U . . .
H33A H 0.512689 0.494323 0.749297 0.137 Uiso 1 1 calc DR . . . .
H33B H 0.576612 0.518896 0.732957 0.137 Uiso 1 1 calc R . . . .
F1 F 0.3438(11) 0.9023(15) 0.7179(6) 0.235(7) Uani 1 1 d D U . . .
C31 C 0.5502(13) 0.5679(17) 0.6572(8) 0.158(5) Uani 1 1 d D U . . .
H31A H 0.539985 0.555699 0.631892 0.190 Uiso 1 1 calc R . . . .
H31B H 0.542244 0.623991 0.660630 0.190 Uiso 1 1 calc R . . . .
C32 C 0.6194(13) 0.5544(17) 0.6632(9) 0.163(6) Uani 1 1 d D U . . .
H32A H 0.641886 0.591082 0.648534 0.245 Uiso 1 1 calc GR . . . .
H32B H 0.629540 0.501162 0.656319 0.245 Uiso 1 1 calc GR . . . .
H32C H 0.630263 0.562474 0.688473 0.245 Uiso 1 1 calc GR . . . .
C25 C 0.3831(13) 0.3839(15) 0.7208(7) 0.165(8) Uani 1 1 d D U . . .
H25A H 0.427982 0.382856 0.721025 0.199 Uiso 1 1 calc DR . . . .
H25B H 0.370295 0.360179 0.743472 0.199 Uiso 1 1 calc R . . . .
C26 C 0.3604(15) 0.3311(17) 0.6900(8) 0.185(10) Uani 1 1 d D U . . .
H26A H 0.385724 0.338740 0.669146 0.277 Uiso 1 1 calc GR . . . .
H26B H 0.318274 0.344334 0.683599 0.277 Uiso 1 1 calc DGR . . . .
H26C H 0.362615 0.276719 0.697583 0.277 Uiso 1 1 calc GR . . . .
C27 C 0.3841(9) 0.4957(11) 0.7664(4) 0.106(4) Uani 1 1 d D U . . .
H27A H 0.369215 0.454633 0.782465 0.127 Uiso 1 1 calc R . . . .
H27B H 0.428726 0.500042 0.769206 0.127 Uiso 1 1 calc DR . . . .
C28 C 0.3523(12) 0.5743(12) 0.7727(7) 0.133(7) Uani 1 1 d D U . . .
H28A H 0.369659 0.614014 0.757244 0.199 Uiso 1 1 calc GR . . . .
H28B H 0.358066 0.589667 0.797779 0.199 Uiso 1 1 calc GR . . . .
H28C H 0.308842 0.569129 0.767067 0.199 Uiso 1 1 calc GR . . . .
C34 C 0.5201(12) 0.6156(11) 0.7420(6) 0.128(5) Uani 1 1 d D U . . .
H34A H 0.541041 0.649662 0.725375 0.192 Uiso 1 1 calc GR . . . .
H34B H 0.535096 0.625779 0.766475 0.192 Uiso 1 1 calc GR . . . .
H34C H 0.476468 0.625649 0.740400 0.192 Uiso 1 1 calc GR . . . .
C23 C 0.2843(6) 0.4614(14) 0.7188(6) 0.138(5) Uani 1 1 d D U . . .
H23A H 0.264350 0.512491 0.715648 0.166 Uiso 1 1 calc R . . . .
H23B H 0.276368 0.432015 0.696442 0.166 Uiso 1 1 calc DR . . . .
C24 C 0.2494(13) 0.4184(15) 0.7486(7) 0.148(6) Uani 1 1 d D U . . .
H24A H 0.261350 0.363594 0.749021 0.221 Uiso 1 1 calc GR . . . .
H24B H 0.205753 0.422413 0.743578 0.221 Uiso 1 1 calc GR . . . .
H24C H 0.259272 0.442174 0.771793 0.221 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 P2 2.265(6) . ?
Pt1 P1 2.289(6) . ?
Pt1 N3 2.098(7) . ?
Pt1 N1 2.142(14) 2_556 ?
P2 C29 1.78(3) . ?
P2 C33 1.89(2) . ?
P2 C31 1.75(3) . ?
S1 O2 1.379(14) . ?
S1 O1 1.393(17) . ?
S1 O3 1.48(2) . ?
S1 C48 1.69(3) . ?
P1 C25 1.67(3) . ?
P1 C27 1.743(15) . ?
P1 C23 1.689(10) . ?
Cl4 C47 1.67(2) . ?
Cl3 C40 1.722(15) . ?
Cl6 C43 1.706(17) . ?
Cl2 C36 1.71(2) . ?
Cl1 C38 1.697(18) . ?
Cl5 C45 1.735(18) . ?
C4 H4 0.9300 . ?
C4 C3 1.43(2) . ?
C4 C5 1.36(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.47(2) . ?
C1 C5 1.41(2) . ?
C2 H2 0.9300 . ?
C2 N1 1.251(19) . ?
N3 C20 1.3900 . ?
N3 C21 1.3900 . ?
C20 H20 0.9300 . ?
C20 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C18 1.3900 . ?
C18 C22 1.3900 . ?
C18 C11 1.48(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.3900 . ?
C21 H21 0.9300 . ?
C6 C5 1.51(2) . ?
C6 C17 1.32(2) . ?
C6 C7 1.381(19) . ?
C3 H3 0.9300 . ?
C3 N1 1.35(2) . ?
F3 C48 1.324(10) . ?
C17 H17 0.9300 . ?
C17 C16 1.46(2) . ?
N2 C15 1.43(2) . ?
N2 C14 1.35(2) . ?
N2 C41 1.48(3) . ?
C8 C7 1.36(2) . ?
C8 C15 1.38(2) . ?
C8 C9 1.46(2) . ?
C11 C10 1.41(2) . ?
C11 C12 1.36(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.38(2) . ?
C7 H7 0.9300 . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C35 C41 1.41(4) . ?
C36 C37 1.3900 . ?
C37 H37 0.9300 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C39 H39 0.9300 . ?
C39 C40 1.3900 . ?
F2 C48 1.317(10) . ?
C16 H16 0.9300 . ?
C16 C15 1.36(2) . ?
C14 C9 1.44(3) . ?
C14 C13 1.35(2) . ?
C41 C42 1.44(3) . ?
C42 C43 1.3900 . ?
C42 C47 1.3900 . ?
C43 C44 1.3900 . ?
C44 H44 0.9300 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C46 H46 0.9300 . ?
C46 C47 1.3900 . ?
C13 H13 0.9300 . ?
C13 C12 1.41(2) . ?
C12 H12 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C29 1.513(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C48 F1 1.325(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.520(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.522(10) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.511(10) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.516(10) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.523(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

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
P2 Pt1 P1 95.1(3) . . ?
N3 Pt1 P2 90.8(4) . . ?
N3 Pt1 P1 172.2(4) . . ?
N3 Pt1 N1 84.7(5) . 2_556 ?
N1 Pt1 P2 175.4(4) 2_556 . ?
N1 Pt1 P1 89.5(4) 2_556 . ?
C29 P2 Pt1 117.1(9) . . ?
C29 P2 C33 105.6(9) . . ?
C33 P2 Pt1 116.1(7) . . ?
C31 P2 Pt1 111.8(10) . . ?
C31 P2 C29 101.0(13) . . ?
C31 P2 C33 103.3(12) . . ?
O2 S1 O1 125.6(13) . . ?
O2 S1 O3 112.1(12) . . ?
O2 S1 C48 107.9(12) . . ?
O1 S1 O3 97.1(13) . . ?
O1 S1 C48 107.1(12) . . ?
O3 S1 C48 105.2(13) . . ?
C25 P1 Pt1 114.7(8) . . ?
C25 P1 C27 95.0(11) . . ?
C25 P1 C23 96.3(13) . . ?
C27 P1 Pt1 120.8(8) . . ?
C23 P1 Pt1 116.1(8) . . ?
C23 P1 C27 109.3(11) . . ?
C3 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C5 C4 C3 122.9(17) . . ?
C2 C1 H1 121.0 . . ?
C5 C1 H1 121.0 . . ?
C5 C1 C2 117.9(17) . . ?
C1 C2 H2 119.4 . . ?
N1 C2 C1 121.1(17) . . ?
N1 C2 H2 119.4 . . ?
C20 N3 Pt1 116.9(6) . . ?
C20 N3 C21 120.0 . . ?
C21 N3 Pt1 123.1(6) . . ?
N3 C20 H20 120.0 . . ?
C19 C20 N3 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 C22 120.0 . . ?
C19 C18 C11 119.9(11) . . ?
C22 C18 C11 120.1(11) . . ?
C18 C22 H22 120.0 . . ?
C21 C22 C18 120.0 . . ?
C21 C22 H22 120.0 . . ?
N3 C21 H21 120.0 . . ?
C22 C21 N3 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C6 C5 123.2(15) . . ?
C17 C6 C7 120.5(16) . . ?
C7 C6 C5 116.3(15) . . ?
C4 C3 H3 121.4 . . ?
N1 C3 C4 117.3(17) . . ?
N1 C3 H3 121.4 . . ?
C4 C5 C1 115.9(19) . . ?
C4 C5 C6 125.5(16) . . ?
C1 C5 C6 118.4(16) . . ?
C2 N1 Pt1 116.6(12) . 2_556 ?
C2 N1 C3 122.8(17) . . ?
C3 N1 Pt1 117.6(12) . 2_556 ?
C6 C17 H17 119.0 . . ?
C6 C17 C16 122.1(15) . . ?
C16 C17 H17 119.0 . . ?
C15 N2 C41 120.5(16) . . ?
C14 N2 C15 111.6(15) . . ?
C14 N2 C41 127.9(16) . . ?
C7 C8 C15 118.3(16) . . ?
C7 C8 C9 134.3(17) . . ?
C15 C8 C9 106.4(16) . . ?
C10 C11 C18 117.1(18) . . ?
C12 C11 C18 124.1(16) . . ?
C12 C11 C10 118.6(18) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 C11 119.4(19) . . ?
C9 C10 H10 120.3 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.7(16) . . ?
C8 C7 H7 120.2 . . ?
C36 C35 C40 120.0 . . ?
C36 C35 C41 121(2) . . ?
C40 C35 C41 119(2) . . ?
C35 C36 Cl2 119.8(14) . . ?
C35 C36 C37 120.0 . . ?
C37 C36 Cl2 120.2(14) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 Cl1 116.7(14) . . ?
C37 C38 C39 120.0 . . ?
C39 C38 Cl1 123.3(14) . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C35 C40 Cl3 124.2(14) . . ?
C39 C40 Cl3 115.4(14) . . ?
C39 C40 C35 120.0 . . ?
C17 C16 H16 123.4 . . ?
C15 C16 C17 113.1(17) . . ?
C15 C16 H16 123.4 . . ?
C8 C15 N2 107.7(15) . . ?
C16 C15 N2 127.6(17) . . ?
C16 C15 C8 124.6(17) . . ?
N2 C14 C9 106.1(16) . . ?
N2 C14 C13 132.7(19) . . ?
C13 C14 C9 120.7(19) . . ?
C10 C9 C8 132.3(18) . . ?
C10 C9 C14 119.3(17) . . ?
C14 C9 C8 108.0(16) . . ?
C35 C41 N2 119(3) . . ?
C35 C41 C42 124(2) . . ?
C42 C41 N2 115(2) . . ?
C43 C42 C41 117(2) . . ?
C43 C42 C47 120.0 . . ?
C47 C42 C41 123(2) . . ?
C42 C43 Cl6 125.4(16) . . ?
C42 C43 C44 120.0 . . ?
C44 C43 Cl6 114.6(16) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 Cl5 120.2(16) . . ?
C44 C45 C46 120.0 . . ?
C46 C45 Cl5 119.8(16) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C42 C47 Cl4 123.8(16) . . ?
C46 C47 Cl4 116.2(16) . . ?
C46 C47 C42 120.0 . . ?
C14 C13 H13 121.2 . . ?
C14 C13 C12 117.6(19) . . ?
C12 C13 H13 121.2 . . ?
C11 C12 C13 123.3(18) . . ?
C11 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
P2 C29 H29A 109.9 . . ?
P2 C29 H29B 109.9 . . ?
C30 C29 P2 108.8(17) . . ?
C30 C29 H29A 109.9 . . ?
C30 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
F3 C48 S1 118(2) . . ?
F3 C48 F1 104(2) . . ?
F2 C48 S1 110.7(19) . . ?
F2 C48 F3 104(2) . . ?
F2 C48 F1 112(3) . . ?
F1 C48 S1 109.0(19) . . ?
P2 C33 H33A 110.5 . . ?
P2 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
C34 C33 P2 106.1(15) . . ?
C34 C33 H33A 110.5 . . ?
C34 C33 H33B 110.5 . . ?
P2 C31 H31A 107.8 . . ?
P2 C31 H31B 107.8 . . ?
H31A C31 H31B 107.1 . . ?
C32 C31 P2 118(2) . . ?
C32 C31 H31A 107.8 . . ?
C32 C31 H31B 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P1 C25 H25A 107.6 . . ?
P1 C25 H25B 107.6 . . ?
H25A C25 H25B 107.0 . . ?
C26 C25 P1 119(2) . . ?
C26 C25 H25A 107.6 . . ?
C26 C25 H25B 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P1 C27 H27A 111.8 . . ?
P1 C27 H27B 111.8 . . ?
H27A C27 H27B 109.6 . . ?
C28 C27 P1 99.6(13) . . ?
C28 C27 H27A 111.8 . . ?
C28 C27 H27B 111.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
P1 C23 H23A 106.4 . . ?
P1 C23 H23B 106.4 . . ?
H23A C23 H23B 106.5 . . ?
C24 C23 P1 123.6(18) . . ?
C24 C23 H23A 106.4 . . ?
C24 C23 H23B 106.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.585 -0.397 -0.819 4443.1 1445.8 ?
2 0.038 0.218 0.322 10.2 0.6 ?
3 0.038 0.282 0.822 10.2 0.0 ?
4 -0.038 0.718 0.178 10.2 0.0 ?
5 -0.038 0.782 0.678 10.2 0.0 ?
6 0.462 0.218 0.678 10.2 0.0 ?
7 0.462 0.282 0.178 10.2 0.0 ?
8 0.538 0.718 0.822 10.2 0.6 ?
9 0.538 0.782 0.322 10.2 0.0 ?

_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 5.195
_oxdiff_exptl_absorpt_empirical_full_min 0.444
