#------------------------------------------------------------------------------
#$Date: 2020-12-30 02:03:12 +0200 (Wed, 30 Dec 2020) $
#$Revision: 260209 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/54/4135430.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_4135430
loop_
_publ_author_name
'Jiang, Wei-Ling'
'Peng, Zhiyong'
'Huang, Bin'
'Zhao, Xiao-Li'
'Sun, Di'
'Shi, Xueliang'
'Yang, Hai-Bo'
_publ_section_title
;
 TEMPO Radical-Functionalized Supramolecular Coordination Complexes with
 Controllable Spin-Spin Interactions.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c11738
_journal_year                    2020
_chemical_formula_moiety         'C67 H97 N3 O4 P4 Pt2, 2(C3 H6 O), 1.5(F6 P)'
_chemical_formula_sum            'C73 H109 F9 N3 O6 P5.5 Pt2'
_chemical_formula_weight         1856.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90.302(3)
_cell_angle_beta                 103.428(4)
_cell_angle_gamma                97.512(3)
_cell_formula_units_Z            2
_cell_length_a                   13.8359(5)
_cell_length_b                   14.2602(4)
_cell_length_c                   24.8906(10)
_cell_measurement_reflns_used    11463
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      59.7020
_cell_measurement_theta_min      3.6010
_cell_volume                     4732.5(3)
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -17.00  30.00   1.00    2.00    --    0.00  38.00 -30.00   47
  2  ω    -24.00  73.00   1.00    2.00    --    0.00  19.00-120.00   97
  3  ω    -76.00 -34.00   1.00    2.00    --    0.00 -57.00  60.00   42
  4  ω     43.00  75.00   1.00    2.00    --    0.00  19.00  90.00   32
  5  ω     25.00  72.00   1.00    2.00    --    0.00  77.00-120.00   47
  6  ω    -30.00  18.00   1.00    2.00    --    0.00  77.00-120.00   48
  7  ω     14.00  86.00   1.00    2.00    --    0.00  38.00-120.00   72
  8  ω    -24.00  23.00   1.00    2.00    --    0.00 -57.00  60.00   47
  9  ω    -22.00  19.00   1.00    2.00    --    0.00  57.00 120.00   41
 10  ω    -16.00  41.00   1.00    2.00    --    0.00  38.00  90.00   57
 11  ω     33.00  66.00   1.00    2.00    --    0.00  57.00 120.00   33
 12  ω     49.00  88.00   1.00    2.00    --    0.00  38.00  90.00   39
 13  ω     45.00  70.00   1.00    2.00    --    0.00  38.00 -30.00   25
 14  ω    -86.00  17.00   1.00    2.00    --    0.00 -77.00 -60.00  103
 15  ω    -24.00  35.00   1.00    2.00    --    0.00  19.00  90.00   59
 16  ω     68.00  94.00   1.00    2.00    --   95.80  68.00  59.95   26
 17  ω     67.00 185.00   1.00    2.00    --   95.80  73.00 142.00  118
 18  ω     68.00  96.00   1.00    2.00    --   95.80  69.00  66.73   28
 19  ω     68.00  95.00   1.00    2.00    --   95.80  69.00 150.84   27
 20  ω     68.00  95.00   1.00    2.00    --   95.80  68.00-177.32   27
 21  ω     68.00 183.00   1.00    2.00    --   95.80  70.00  75.65  115
 22  ω     71.00 115.00   1.00    2.00    --   95.80  60.00  34.99   44
 23  ω     67.00  93.00   1.00    2.00    --   95.80  73.00-154.23   26
 24  ω    140.00 167.00   1.00    2.00    --   95.80  73.00-154.23   27
 25  ω     21.00  46.00   1.00    2.00    --   95.80 -82.00-180.00   25
 26  ω     60.00 128.00   1.00    2.00    --   95.80 -82.00-180.00   68
 27  ω     74.00 101.00   1.00    2.00    --   95.80  61.00 -30.00   27
 28  ω    134.00 185.00   1.00    2.00    --   95.80  61.00 -30.00   51
 29  ω      7.00  50.00   1.00    2.00    --   95.80 -82.00 120.00   43
 30  ω     64.00 128.00   1.00    2.00    --   95.80 -82.00 120.00   64
 31  ω    142.00 167.00   1.00    2.00    --   95.80  78.00  97.69   25
 32  ω     65.00  92.00   1.00    2.00    --   95.80  78.00  97.69   27
 33  ω    131.00 175.00   1.00    2.00    --   95.80  71.00  -0.63   44
 34  ω     67.00 125.00   1.00    2.00    --   95.80  73.00 119.01   58
 35  ω     67.00  93.00   1.00    2.00    --   95.80  73.00 -93.49   26
 36  ω     67.00 115.00   1.00    2.00    --   95.80  71.00  -0.63   48
 37  ω     72.00 176.00   1.00    2.00    --   95.80  55.00 -67.37  104
 38  ω     64.00  91.00   1.00    2.00    --   95.80  82.00-150.00   27
 39  ω    107.00 185.00   1.00    2.00    --   95.80  82.00-150.00   78
 40  ω     63.00  92.00   1.00    2.00    --   95.80  82.00-120.00   29
 41  ω     65.00  91.00   1.00    2.00    --   95.80  77.00   0.00   26
 42  ω     63.00  90.00   1.00    2.00    --   95.80  82.00 120.00   27
 43  ω     63.00  90.00   1.00    2.00    --   95.80  82.00 -90.00   27
 44  ω    117.00 185.00   1.00    2.00    --   95.80  82.00 -90.00   68
 45  ω     63.00  89.00   1.00    2.00    --   95.80  82.00 150.00   26
 46  ω     65.00  91.00   1.00    2.00    --   95.80  77.00-180.00   26
 47  ω    100.00 133.00   1.00    2.00    --   95.80  77.00-180.00   33
 48  ω     65.00  91.00   1.00    2.00    --   95.80  77.00  90.00   26
 49  ω     63.00  89.00   1.00    2.00    --   95.80  82.00 -60.00   26
 50  ω    141.00 168.00   1.00    2.00    --   95.80  82.00 -60.00   27
 51  ω     75.00 105.00   1.00    2.00    --   95.80  45.00 -30.00   30
 52  ω     63.00  90.00   1.00    2.00    --   95.80  82.00   0.00   27
 53  ω     63.00  89.00   1.00    2.00    --   95.80  82.00  30.00   26
 54  ω     75.00 184.00   1.00    2.00    --   95.80  45.00   0.00  109
 55  ω     65.00  92.00   1.00    2.00    --   95.80  77.00-150.00   27
 56  ω     34.00 118.00   1.00    2.00    --   95.80 -82.00   0.00   84
 57  ω     71.00 156.00   1.00    2.00    --   95.80  61.00-120.00   85
 58  ω     71.00 145.00   1.00    2.00    --   95.80  61.00-150.00   74
 59  ω     65.00  91.00   1.00    2.00    --   95.80  77.00-120.00   26
 60  ω     63.00  89.00   1.00    2.00    --   95.80  82.00 -30.00   26
 61  ω     65.00  91.00   1.00    2.00    --   95.80  77.00 -60.00   26
 62  ω    135.00 160.00   1.00    2.00    --   95.80  69.00  -2.05   25
 63  ω     65.00  91.00   1.00    2.00    --   95.80  77.00 -30.00   26
 64  ω     56.00 127.00   1.00    2.00    --   95.80 -82.00 -90.00   71
 65  ω     68.00  95.00   1.00    2.00    --   95.80  69.00  -2.05   27
 66  ω    132.00 178.00   1.00    2.00    --   95.80  76.00-126.45   46
 67  ω      6.00 121.00   1.00    2.00    --   95.80 -82.00  60.00  115
 68  ω     65.00  91.00   1.00    2.00    --   95.80  77.00 150.00   26
 69  ω    160.00 185.00   1.00    2.00    --   95.80  73.00  81.65   25
 70  ω     65.00  91.00   1.00    2.00    --   95.80  77.00  30.00   26
 71  ω     71.00 183.00   1.00    2.00    --   95.80  61.00  60.00  112
 72  ω    157.00 184.00   1.00    2.00    --   95.80  61.00 -60.00   27
 73  ω     71.00  98.00   1.00    2.00    --   95.80  61.00-180.00   27
 74  ω     72.00 173.00   1.00    2.00    --   95.80  56.00 127.01  101
 75  ω     73.00 100.00   1.00    2.00    --   95.80  61.00 -60.00   27
 76  ω     67.00  94.00   1.00    2.00    --   95.80  73.00  81.65   27
 77  ω     42.00  73.00   1.00    2.00    --   95.80 -82.00-150.00   31
 78  ω     75.00 119.00   1.00    2.00    --   95.80 -82.00-150.00   44
 79  ω     65.00  91.00   1.00    2.00    --   95.80  76.00-126.45   26
 80  ω    140.00 167.00   1.00    2.00    --   95.80  60.00  34.99   27
 81  ω    115.00 182.00   1.00    2.00    --   95.80  68.00  33.95   67
 82  ω     68.00  94.00   1.00    2.00    --   95.80  68.00  33.95   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      -0.0942927000
_diffrn_orient_matrix_UB_12      -0.0172403000
_diffrn_orient_matrix_UB_13      0.0234231000
_diffrn_orient_matrix_UB_21      0.0642632000
_diffrn_orient_matrix_UB_22      -0.0280479000
_diffrn_orient_matrix_UB_23      0.0552613000
_diffrn_orient_matrix_UB_31      0.0181449000
_diffrn_orient_matrix_UB_32      0.1039535000
_diffrn_orient_matrix_UB_33      0.0212628000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1637
_diffrn_reflns_av_unetI/netI     0.1015
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            124925
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.441
_diffrn_reflns_theta_min         3.388
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.829
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17171
_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_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       block
_exptl_crystal_F_000             1871
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         5.341
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     909
_refine_ls_number_reflns         18895
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.1086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1301P)²+41.3109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2530
_refine_ls_wR_factor_ref         0.2740
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13175
_reflns_number_total             18895
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c11738_si_004.cif
_cod_data_source_block           exp_1305
_cod_original_formula_sum        'C73 H109 F9 N3 O6 P5.50 Pt2'
_cod_database_code               4135430
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.373
_shelx_estimated_absorpt_t_min   0.219
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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
 C60-C61
 1.52 with sigma of 0.01
 C56-C57
 1.52 with sigma of 0.01
 C58-C59
 1.52 with sigma of 0.01
 C62-C63
 1.52 with sigma of 0.01
 C67-C66
 1.52 with sigma of 0.01
 C64-C65
 1.52 with sigma of 0.01
 C51-C50
 1.52 with sigma of 0.01
 C47-C46
 1.52 with sigma of 0.01
 C48-C49
 1.52 with sigma of 0.01
 C45-C44
 1.52 with sigma of 0.01
 C55-C54
 1.52 with sigma of 0.01
 C50-C51
 1.52 with sigma of 0.01
 C53-C52
 1.52 with sigma of 0.01
 C71-C72
 1.52 with sigma of 0.01
 C72-C73
 1.52 with sigma of 0.01
3. Rigid bond restraints
 C61, C60
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C58, C59
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C57, C56
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C64, C65
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C66, C67
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C62, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C46, C47
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C44, C45
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C48, C49
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C54, C55
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C52, C53
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C50, C51
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C71, C72, C73
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P5, F3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P5, F2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P5, F5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P5, F4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F6, P5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P3, C58
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C62 \\sim C63: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C64 \\sim C65: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C66 \\sim C67: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C61 \\sim C60: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C58 \\sim C59: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C56 \\sim C57: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C55 \\sim C54: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C52 \\sim C53: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C50 \\sim C51: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C48 \\sim C49: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C46 \\sim C47: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C44 \\sim C45: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C71 \\sim C72 \\sim C73: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
P3 \\sim C58: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C17) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C72) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
5.a Ternary CH refined with riding coordinates:
 C35(H35)
5.b Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C39(H39A,H39B), C44(H44A,H44B), C46(H46A,H46B), C48(H48A,
 H48B), C50(H50A,H50B), C52(H52A,H52B), C54(H54A,H54B), C56(H56A,H56B),
 C58(H58A,H58B), C60(H60A,H60B), C62(H62A,H62B), C64(H64A,H64B), C66(H66A,H66B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C23(H23), C24(H24), C25(H25), C29(H29), C30(H30),
  C31(H31), C32(H32), C33(H33)
5.d Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C51(H51A,
 H51B,H51C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C57(H57A,H57B,H57C),
 C59(H59A,H59B,H59C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C65(H65A,H65B,
 H65C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C71(H71A,
 H71B,H71C), C73(H73A,H73B,H73C)
;
_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 5.200
_oxdiff_exptl_absorpt_empirical_full_min 0.443
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.5887(9) 0.6160(8) 0.3868(4) 0.038(3) Uani 1 1 d . . . . .
C2 C 0.5538(9) 0.6833(8) 0.4174(5) 0.037(3) Uani 1 1 d . . . . .
H2 H 0.486554 0.691772 0.407255 0.044 Uiso 1 1 calc R . . . .
C3 C 0.6156(10) 0.7367(8) 0.4617(5) 0.042(3) Uani 1 1 d . . . . .
H3 H 0.589309 0.780301 0.480174 0.051 Uiso 1 1 calc R . . . .
C4 C 0.7148(10) 0.7263(9) 0.4788(5) 0.040(3) Uani 1 1 d . . . . .
C5 C 0.7535(9) 0.6636(9) 0.4487(5) 0.044(3) Uani 1 1 d . . . . .
H5 H 0.821459 0.657547 0.458789 0.053 Uiso 1 1 calc R . . . .
C6 C 0.6908(11) 0.6091(11) 0.4032(5) 0.052(3) Uani 1 1 d . . . . .
H6 H 0.718249 0.567796 0.383816 0.063 Uiso 1 1 calc R . . . .
C7 C 0.7836(9) 0.7787(8) 0.5267(5) 0.038(3) Uani 1 1 d . . . . .
C8 C 0.7808(10) 0.8764(9) 0.5386(5) 0.042(3) Uani 1 1 d . . . . .
H8 H 0.732909 0.907769 0.515919 0.051 Uiso 1 1 calc R . . . .
C9 C 0.8482(10) 0.9259(9) 0.5834(5) 0.044(3) Uani 1 1 d . . . . .
H9 H 0.843041 0.989035 0.590256 0.053 Uiso 1 1 calc R . . . .
C10 C 0.9224(9) 0.8839(11) 0.6180(6) 0.054(4) Uani 1 1 d . . . . .
C11 C 0.9247(10) 0.7876(10) 0.6060(5) 0.049(3) Uani 1 1 d . . . . .
H11 H 0.972264 0.756457 0.629131 0.059 Uiso 1 1 calc R . . . .
C12 C 0.8586(10) 0.7363(10) 0.5606(6) 0.051(3) Uani 1 1 d . . . . .
H12 H 0.865273 0.673711 0.553441 0.062 Uiso 1 1 calc R . . . .
C13 C -0.2080(10) 1.0380(9) 0.2233(5) 0.043(3) Uani 1 1 d . . . . .
H13 H -0.211536 1.097497 0.237600 0.052 Uiso 1 1 calc R . . . .
C14 C -0.2769(11) 1.0054(10) 0.1744(6) 0.051(3) Uani 1 1 d . . . . .
H14 H -0.323985 1.042501 0.156209 0.062 Uiso 1 1 calc R . . . .
C15 C -0.2730(11) 0.9165(11) 0.1539(6) 0.057(4) Uani 1 1 d . . . . .
H15 H -0.317447 0.893010 0.121160 0.068 Uiso 1 1 calc R . . . .
C16 C -0.2018(10) 0.8607(11) 0.1824(5) 0.052(3) Uani 1 1 d . . . . .
C17 C -0.1381(9) 0.9007(9) 0.2309(5) 0.038(3) Uani 1 1 d . U . . .
H17 H -0.092651 0.864257 0.251384 0.046 Uiso 1 1 calc R . . . .
C18 C -0.1923(9) 0.7697(10) 0.1633(6) 0.045(3) Uani 1 1 d . . . . .
C19 C -0.1754(10) 0.6929(11) 0.1501(6) 0.054(3) Uani 1 1 d . . . . .
C20 C -0.1528(10) 0.6053(9) 0.1339(5) 0.047(3) Uani 1 1 d . . . . .
C21 C -0.0551(10) 0.5802(10) 0.1512(5) 0.049(3) Uani 1 1 d . . . . .
C22 C -0.0330(10) 0.4950(10) 0.1367(6) 0.050(3) Uani 1 1 d . . . . .
C23 C -0.1100(11) 0.4299(11) 0.1016(7) 0.061(4) Uani 1 1 d . . . . .
H23 H -0.096724 0.370803 0.091599 0.073 Uiso 1 1 calc R . . . .
C24 C -0.2026(13) 0.4559(11) 0.0833(7) 0.066(4) Uani 1 1 d . . . . .
H24 H -0.251891 0.415450 0.059076 0.080 Uiso 1 1 calc R . . . .
C25 C -0.2245(11) 0.5400(10) 0.0996(7) 0.057(4) Uani 1 1 d . . . . .
H25 H -0.289492 0.554418 0.087521 0.069 Uiso 1 1 calc R . . . .
C26 C 0.0655(11) 0.4666(9) 0.1577(6) 0.051(3) Uani 1 1 d . . . . .
C27 C 0.1458(10) 0.4417(10) 0.1714(6) 0.051(3) Uani 1 1 d . . . . .
C28 C 0.2462(10) 0.4204(9) 0.1918(5) 0.045(3) Uani 1 1 d . . . . .
C29 C 0.3131(10) 0.4706(9) 0.2359(6) 0.046(3) Uani 1 1 d . . . . .
H29 H 0.289411 0.517057 0.253707 0.055 Uiso 1 1 calc R . . . .
C30 C 0.4384(9) 0.3893(9) 0.2296(5) 0.043(3) Uani 1 1 d . . . . .
H30 H 0.504923 0.379516 0.242074 0.052 Uiso 1 1 calc R . . . .
C31 C 0.3774(11) 0.3314(11) 0.1861(6) 0.057(4) Uani 1 1 d . . . . .
H31 H 0.402427 0.283045 0.170639 0.069 Uiso 1 1 calc R . . . .
C32 C 0.2809(11) 0.3471(10) 0.1667(6) 0.054(3) Uani 1 1 d . . . . .
H32 H 0.238824 0.310183 0.137426 0.064 Uiso 1 1 calc R . . . .
C33 C 0.1048(12) 0.6783(12) 0.1754(7) 0.074(5) Uani 1 1 d . . . . .
H33 H 0.163682 0.653483 0.190460 0.089 Uiso 1 1 calc R . . . .
C34 C 0.1007(10) 0.7565(10) 0.1364(6) 0.052(3) Uani 1 1 d . . . . .
C35 C 0.2048(10) 0.8535(10) 0.0878(6) 0.052(3) Uani 1 1 d . . . . .
H35 H 0.169302 0.906201 0.093935 0.063 Uiso 1 1 calc R . . . .
C36 C 0.3125(11) 0.8869(11) 0.1001(6) 0.059(4) Uani 1 1 d . . . . .
H36A H 0.347956 0.834049 0.095861 0.071 Uiso 1 1 calc R . . . .
H36B H 0.334202 0.909742 0.138328 0.071 Uiso 1 1 calc R . . . .
C37 C 0.3421(11) 0.9680(13) 0.0622(7) 0.064(4) Uani 1 1 d . . . . .
C38 C 0.1858(12) 0.8915(11) -0.0131(6) 0.059(4) Uani 1 1 d . . . . .
C39 C 0.1696(10) 0.8202(12) 0.0294(7) 0.063(4) Uani 1 1 d . . . . .
H39A H 0.098439 0.797703 0.022468 0.075 Uiso 1 1 calc R . . . .
H39B H 0.203190 0.766431 0.024086 0.075 Uiso 1 1 calc R . . . .
C40 C 0.3141(12) 1.0670(12) 0.0777(8) 0.072(5) Uani 1 1 d . . . . .
H40A H 0.243183 1.061842 0.074688 0.107 Uiso 1 1 calc GR . . . .
H40B H 0.333035 1.113508 0.052964 0.107 Uiso 1 1 calc GR . . . .
H40C H 0.349241 1.085818 0.114978 0.107 Uiso 1 1 calc GR . . . .
C41 C 0.4540(12) 0.9703(15) 0.0673(8) 0.081(5) Uani 1 1 d . . . . .
H41A H 0.488529 0.977171 0.105633 0.122 Uiso 1 1 calc GR . . . .
H41B H 0.477933 1.022700 0.047719 0.122 Uiso 1 1 calc GR . . . .
H41C H 0.466245 0.912326 0.051935 0.122 Uiso 1 1 calc GR . . . .
C42 C 0.1745(15) 0.8404(13) -0.0681(7) 0.082(5) Uani 1 1 d . . . . .
H42A H 0.228360 0.803339 -0.065810 0.122 Uiso 1 1 calc GR . . . .
H42B H 0.176331 0.885899 -0.096301 0.122 Uiso 1 1 calc GR . . . .
H42C H 0.111601 0.799616 -0.077208 0.122 Uiso 1 1 calc GR . . . .
C43 C 0.1118(10) 0.9591(11) -0.0203(7) 0.064(4) Uani 1 1 d . . . . .
H43A H 0.045443 0.925285 -0.032560 0.096 Uiso 1 1 calc GR . . . .
H43B H 0.124493 1.003912 -0.047286 0.096 Uiso 1 1 calc GR . . . .
H43C H 0.117506 0.991862 0.014322 0.096 Uiso 1 1 calc GR . . . .
C44 C 0.3951(14) 0.4504(12) 0.4294(7) 0.084(5) Uani 1 1 d D U . . .
H44A H 0.387263 0.397765 0.453273 0.101 Uiso 1 1 calc R . . . .
H44B H 0.427118 0.505862 0.452660 0.101 Uiso 1 1 calc R . . . .
C45 C 0.2931(14) 0.4683(14) 0.3968(8) 0.099(5) Uani 1 1 d D U . . .
H45A H 0.261734 0.413866 0.373410 0.149 Uiso 1 1 calc GR . . . .
H45B H 0.300504 0.522361 0.374570 0.149 Uiso 1 1 calc GR . . . .
H45C H 0.252322 0.480182 0.421842 0.149 Uiso 1 1 calc GR . . . .
C46 C 0.4223(12) 0.3082(9) 0.3529(6) 0.057(3) Uani 1 1 d D U . . .
H46A H 0.358015 0.313783 0.328134 0.068 Uiso 1 1 calc R . . . .
H46B H 0.465857 0.289962 0.330380 0.068 Uiso 1 1 calc R . . . .
C47 C 0.4064(13) 0.2282(10) 0.3914(6) 0.065(4) Uani 1 1 d D U . . .
H47A H 0.385632 0.169459 0.370269 0.097 Uiso 1 1 calc GR . . . .
H47B H 0.355621 0.240130 0.410037 0.097 Uiso 1 1 calc GR . . . .
H47C H 0.468057 0.224375 0.418107 0.097 Uiso 1 1 calc GR . . . .
C48 C 0.5860(15) 0.3985(13) 0.4338(9) 0.116(7) Uani 1 1 d D U . . .
H48A H 0.620086 0.456409 0.454061 0.140 Uiso 1 1 calc R . . . .
H48B H 0.566683 0.354196 0.460158 0.140 Uiso 1 1 calc R . . . .
C49 C 0.6564(16) 0.3569(14) 0.4049(11) 0.131(8) Uani 1 1 d D U . . .
H49A H 0.689048 0.405942 0.386372 0.196 Uiso 1 1 calc GR . . . .
H49B H 0.618897 0.308762 0.378267 0.196 Uiso 1 1 calc GR . . . .
H49C H 0.705880 0.329736 0.431559 0.196 Uiso 1 1 calc GR . . . .
C50 C 0.5041(13) 0.7722(11) 0.2822(9) 0.089(5) Uani 1 1 d D U . . .
H50A H 0.536903 0.790565 0.320324 0.107 Uiso 1 1 calc R . . . .
H50B H 0.529375 0.819230 0.259035 0.107 Uiso 1 1 calc R . . . .
C51 C 0.3919(13) 0.7739(14) 0.2743(10) 0.106(6) Uani 1 1 d D U . . .
H51A H 0.355827 0.718222 0.253476 0.159 Uiso 1 1 calc GR . . . .
H51B H 0.373373 0.829149 0.254770 0.159 Uiso 1 1 calc GR . . . .
H51C H 0.375782 0.775522 0.309786 0.159 Uiso 1 1 calc GR . . . .
C52 C 0.4837(13) 0.6408(14) 0.1930(7) 0.088(6) Uani 1 1 d D U . . .
H52A H 0.500296 0.580875 0.181695 0.106 Uiso 1 1 calc R . . . .
H52B H 0.411362 0.634645 0.187116 0.106 Uiso 1 1 calc R . . . .
C53 C 0.5160(15) 0.7163(14) 0.1554(7) 0.099(6) Uani 1 1 d D U . . .
H53A H 0.484888 0.697640 0.117595 0.148 Uiso 1 1 calc GR . . . .
H53B H 0.587591 0.723570 0.160705 0.148 Uiso 1 1 calc GR . . . .
H53C H 0.495894 0.775320 0.164225 0.148 Uiso 1 1 calc GR . . . .
C54 C 0.6721(14) 0.6854(15) 0.2707(8) 0.100(6) Uani 1 1 d D U . . .
H54A H 0.684568 0.735891 0.246195 0.120 Uiso 1 1 calc R . . . .
H54B H 0.706709 0.706833 0.308116 0.120 Uiso 1 1 calc R . . . .
C55 C 0.7139(15) 0.5983(16) 0.2550(9) 0.116(7) Uani 1 1 d D U . . .
H55A H 0.690871 0.585103 0.215900 0.174 Uiso 1 1 calc GR . . . .
H55B H 0.691297 0.545046 0.274474 0.174 Uiso 1 1 calc GR . . . .
H55C H 0.785859 0.609733 0.264660 0.174 Uiso 1 1 calc GR . . . .
C56 C 0.9593(10) 0.9508(12) 0.8077(6) 0.063(4) Uani 1 1 d D U . . .
H56A H 1.019223 0.921390 0.821416 0.075 Uiso 1 1 calc R . . . .
H56B H 0.979003 1.018749 0.811230 0.075 Uiso 1 1 calc R . . . .
C57 C 0.8875(12) 0.9243(13) 0.8450(6) 0.074(4) Uani 1 1 d D U . . .
H57A H 0.830630 0.957876 0.834466 0.111 Uiso 1 1 calc GR . . . .
H57B H 0.921325 0.940912 0.882707 0.111 Uiso 1 1 calc GR . . . .
H57C H 0.865395 0.857405 0.841234 0.111 Uiso 1 1 calc GR . . . .
C58 C 0.8412(13) 0.8092(13) 0.7246(8) 0.089(4) Uani 1 1 d D U . . .
H58A H 0.786288 0.805457 0.743031 0.107 Uiso 1 1 calc R . . . .
H58B H 0.814785 0.793291 0.685571 0.107 Uiso 1 1 calc R . . . .
C59 C 0.9184(16) 0.7467(16) 0.7509(10) 0.110(6) Uani 1 1 d D U . . .
H59A H 0.902029 0.685292 0.732657 0.165 Uiso 1 1 calc GR . . . .
H59B H 0.918712 0.740754 0.789325 0.165 Uiso 1 1 calc GR . . . .
H59C H 0.983587 0.774627 0.747358 0.165 Uiso 1 1 calc GR . . . .
C60 C 0.8008(13) 1.0040(11) 0.7122(8) 0.077(4) Uani 1 1 d D U . . .
H60A H 0.762785 0.987195 0.674749 0.092 Uiso 1 1 calc R . . . .
H60B H 0.755292 0.995940 0.736681 0.092 Uiso 1 1 calc R . . . .
C61 C 0.8508(18) 1.1058(12) 0.7159(10) 0.107(6) Uani 1 1 d D U . . .
H61A H 0.890498 1.114517 0.688881 0.161 Uiso 1 1 calc GR . . . .
H61B H 0.893232 1.119885 0.752150 0.161 Uiso 1 1 calc GR . . . .
H61C H 0.800444 1.147419 0.708848 0.161 Uiso 1 1 calc GR . . . .
C62 C 1.0776(15) 1.0778(14) 0.5731(8) 0.095(6) Uani 1 1 d D U . . .
H62A H 1.123889 1.095812 0.549813 0.115 Uiso 1 1 calc R . . . .
H62B H 1.013663 1.051896 0.549163 0.115 Uiso 1 1 calc R . . . .
C63 C 1.0641(17) 1.1649(14) 0.6038(9) 0.106(6) Uani 1 1 d D U . . .
H63A H 1.007764 1.192143 0.582959 0.158 Uiso 1 1 calc GR . . . .
H63B H 1.123516 1.210287 0.608843 0.158 Uiso 1 1 calc GR . . . .
H63C H 1.052514 1.147755 0.639274 0.158 Uiso 1 1 calc GR . . . .
C64 C 1.1249(16) 0.8936(14) 0.5687(9) 0.108(7) Uani 1 1 d D U . . .
H64A H 1.056493 0.870790 0.549213 0.130 Uiso 1 1 calc R . . . .
H64B H 1.161273 0.918630 0.541766 0.130 Uiso 1 1 calc R . . . .
C65 C 1.1738(16) 0.8127(14) 0.5977(10) 0.119(7) Uani 1 1 d D U . . .
H65A H 1.147528 0.754887 0.576326 0.179 Uiso 1 1 calc GR . . . .
H65B H 1.159750 0.807000 0.633607 0.179 Uiso 1 1 calc GR . . . .
H65C H 1.244954 0.825015 0.601450 0.179 Uiso 1 1 calc GR . . . .
C66 C 1.2542(10) 1.0263(12) 0.6497(6) 0.059(3) Uani 1 1 d D U . . .
H66A H 1.257662 1.081897 0.673023 0.071 Uiso 1 1 calc R . . . .
H66B H 1.280214 0.977394 0.673686 0.071 Uiso 1 1 calc R . . . .
C67 C 1.3235(10) 1.0504(12) 0.6114(6) 0.059(3) Uani 1 1 d D U . . .
H67A H 1.311097 1.001761 0.582946 0.088 Uiso 1 1 calc GR . . . .
H67B H 1.391925 1.055066 0.632095 0.088 Uiso 1 1 calc GR . . . .
H67C H 1.311541 1.109848 0.595000 0.088 Uiso 1 1 calc GR . . . .
N1 N 0.4052(8) 0.4582(8) 0.2542(4) 0.049(3) Uani 1 1 d . . . . .
N2 N 0.2933(10) 0.9401(10) 0.0050(6) 0.069(4) Uani 1 1 d . . . . .
N3 N -0.1381(7) 0.9899(7) 0.2504(4) 0.040(2) Uani 1 1 d . . . . .
O1 O 0.3214(9) 0.9934(10) -0.0331(5) 0.082(4) Uani 1 1 d . . . . .
O2 O 0.1908(7) 0.7813(7) 0.1274(5) 0.061(3) Uani 1 1 d . . . . .
O3 O 0.0309(7) 0.7955(9) 0.1185(6) 0.092(4) Uani 1 1 d . . . . .
O4 O 0.0127(7) 0.6445(7) 0.1879(4) 0.052(2) Uani 1 1 d . . . . .
P1 P 0.4747(3) 0.4237(2) 0.38412(15) 0.0490(8) Uani 1 1 d . . . . .
P2 P 0.5381(3) 0.6608(3) 0.26641(16) 0.0563(10) Uani 1 1 d . . . . .
P3 P 0.9131(4) 0.9186(4) 0.73534(19) 0.0792(14) Uani 1 1 d . U . . .
P4 P 1.1250(3) 0.9868(3) 0.61900(15) 0.0529(9) Uani 1 1 d . . . . .
Pt1 Pt 0.50025(4) 0.53922(4) 0.32223(2) 0.04513(18) Uani 1 1 d . . . . .
Pt2 Pt 1.02689(4) 0.95018(4) 0.68133(2) 0.04390(18) Uani 1 1 d . . . . .
C68 C 0.1703(18) 0.2582(17) -0.0030(12) 0.122(9) Uani 1 1 d . . . . .
H68A H 0.139499 0.251095 -0.041775 0.183 Uiso 1 1 calc GR . . . .
H68B H 0.180245 0.197175 0.011722 0.183 Uiso 1 1 calc GR . . . .
H68C H 0.233937 0.297538 0.002498 0.183 Uiso 1 1 calc GR . . . .
C69 C 0.1076(16) 0.3007(16) 0.0245(7) 0.087(6) Uani 1 1 d . . . . .
C70 C 0.082(2) 0.3937(16) 0.0066(10) 0.114(8) Uani 1 1 d . . . . .
H70A H 0.130663 0.442181 0.027977 0.171 Uiso 1 1 calc GR . . . .
H70B H 0.016724 0.400561 0.011800 0.171 Uiso 1 1 calc GR . . . .
H70C H 0.082077 0.399540 -0.031847 0.171 Uiso 1 1 calc GR . . . .
O5 O 0.0732(12) 0.2595(11) 0.0619(6) 0.114(5) Uani 1 1 d . . . . .
C71 C 0.034(2) 0.655(2) 0.3299(13) 0.158(8) Uani 1 1 d D U . . .
H71A H -0.018305 0.664985 0.298453 0.238 Uiso 1 1 calc GR . . . .
H71B H 0.075095 0.713881 0.342528 0.238 Uiso 1 1 calc GR . . . .
H71C H 0.004476 0.629406 0.359005 0.238 Uiso 1 1 calc GR . . . .
C72 C 0.098(2) 0.586(2) 0.3138(15) 0.155(8) Uani 1 1 d D U . . .
C73 C 0.035(3) 0.489(2) 0.3142(15) 0.169(9) Uani 1 1 d D U . . .
H73A H 0.022667 0.479471 0.350238 0.254 Uiso 1 1 calc GR . . . .
H73B H 0.071417 0.440401 0.305315 0.254 Uiso 1 1 calc GR . . . .
H73C H -0.027273 0.486780 0.287337 0.254 Uiso 1 1 calc GR . . . .
O6 O 0.1796(14) 0.6211(14) 0.3062(8) 0.137(7) Uani 1 1 d . . . . .
F1 F 0.5502(13) 1.0015(11) 0.2422(7) 0.159(7) Uani 1 1 d . . . . .
F2 F 0.4772(12) 1.0433(11) 0.3068(5) 0.133(5) Uani 1 1 d . U . . .
F3 F 0.577(2) 1.1516(19) 0.2786(7) 0.307(18) Uani 1 1 d . U . . .
F4 F 0.4084(14) 1.1501(11) 0.2543(7) 0.159(7) Uani 1 1 d . U . . .
F5 F 0.5046(9) 1.1307(8) 0.1929(4) 0.093(3) Uani 1 1 d . U . . .
F6 F 0.3935(10) 1.0184(12) 0.2178(6) 0.136(5) Uani 1 1 d . U . . .
P5 P 0.4917(4) 1.0852(4) 0.2504(2) 0.0804(13) Uani 1 1 d . U . . .
F7 F -0.0783(13) 0.4951(16) 0.4436(9) 0.200(9) Uani 1 1 d . . . . .
F8 F 0.0897(12) 0.4951(11) 0.4730(9) 0.162(7) Uani 1 1 d . . . . .
F9 F -0.0121(11) 0.3917(11) 0.5063(11) 0.204(10) Uani 1 1 d . . . . .
P6 P 0.000000 0.500000 0.500000 0.106(3) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C2 C1 Pt1 123.1(9) . . ?
C6 C1 C2 115.5(11) . . ?
C6 C1 Pt1 121.3(10) . . ?
C3 C2 C1 122.8(11) . . ?
C4 C3 C2 121.1(12) . . ?
C3 C4 C5 118.3(12) . . ?
C3 C4 C7 123.7(11) . . ?
C5 C4 C7 118.0(11) . . ?
C4 C5 C6 120.8(12) . . ?
C1 C6 C5 121.4(13) . . ?
C8 C7 C4 122.2(11) . . ?
C12 C7 C4 120.8(12) . . ?
C12 C7 C8 116.8(12) . . ?
C9 C8 C7 121.7(12) . . ?
C10 C9 C8 121.9(13) . . ?
C9 C10 C11 116.1(13) . . ?
C9 C10 Pt2 125.1(12) . . ?
C11 C10 Pt2 118.8(10) . . ?
C12 C11 C10 123.2(13) . . ?
C7 C12 C11 120.3(13) . . ?
N3 C13 C14 124.1(12) . . ?
C15 C14 C13 117.9(14) . . ?
C14 C15 C16 120.2(14) . . ?
C15 C16 C18 123.2(13) . . ?
C17 C16 C15 116.4(13) . . ?
C17 C16 C18 120.3(13) . . ?
N3 C17 C16 124.0(12) . . ?
C19 C18 C16 174.0(15) . . ?
C18 C19 C20 177.8(15) . . ?
C19 C20 C21 121.2(12) . . ?
C25 C20 C19 121.9(13) . . ?
C25 C20 C21 116.9(13) . . ?
C22 C21 C20 121.7(12) . . ?
C22 C21 O4 122.9(13) . . ?
O4 C21 C20 115.2(13) . . ?
C21 C22 C23 119.1(13) . . ?
C21 C22 C26 121.6(13) . . ?
C23 C22 C26 119.2(13) . . ?
C24 C23 C22 118.9(14) . . ?
C23 C24 C25 121.3(14) . . ?
C24 C25 C20 122.1(14) . . ?
C27 C26 C22 175.7(16) . . ?
C26 C27 C28 173.9(16) . . ?
C29 C28 C27 122.5(13) . . ?
C29 C28 C32 117.1(12) . . ?
C32 C28 C27 120.4(13) . . ?
N1 C29 C28 125.4(13) . . ?
N1 C30 C31 122.9(12) . . ?
C32 C31 C30 118.8(14) . . ?
C31 C32 C28 118.5(13) . . ?
O4 C33 C34 114.8(13) . . ?
O2 C34 C33 109.2(11) . . ?
O3 C34 C33 126.5(14) . . ?
O3 C34 O2 124.1(13) . . ?
C36 C35 C39 109.8(12) . . ?
O2 C35 C36 106.2(11) . . ?
O2 C35 C39 114.4(12) . . ?
C35 C36 C37 113.7(13) . . ?
C36 C37 C40 113.1(12) . . ?
C41 C37 C36 105.6(13) . . ?
C41 C37 C40 112.4(14) . . ?
N2 C37 C36 108.5(13) . . ?
N2 C37 C40 110.4(14) . . ?
N2 C37 C41 106.4(13) . . ?
C39 C38 C42 109.3(14) . . ?
C39 C38 N2 107.5(12) . . ?
C42 C38 N2 107.7(13) . . ?
C43 C38 C39 111.4(13) . . ?
C43 C38 C42 108.2(14) . . ?
C43 C38 N2 112.6(13) . . ?
C35 C39 C38 116.3(13) . . ?
C45 C44 P1 111.5(12) . . ?
C47 C46 P1 117.4(11) . . ?
C49 C48 P1 110.5(15) . . ?
C51 C50 P2 114.8(13) . . ?
C53 C52 P2 116.4(13) . . ?
C55 C54 P2 111.7(14) . . ?
C57 C56 P3 116.7(10) . . ?
C59 C58 P3 100.5(14) . . ?
C61 C60 P3 107.7(13) . . ?
C63 C62 P4 112.8(13) . . ?
C65 C64 P4 109.9(16) . . ?
C67 C66 P4 117.7(11) . . ?
C29 N1 C30 117.2(12) . . ?
C29 N1 Pt1 122.0(10) . . ?
C30 N1 Pt1 120.8(9) . . ?
C37 N2 C38 123.2(12) . . ?
O1 N2 C37 116.6(13) . . ?
O1 N2 C38 113.1(12) . . ?
C13 N3 C17 117.2(10) . . ?
C13 N3 Pt2 121.8(9) . 2_676 ?
C17 N3 Pt2 120.9(8) . 2_676 ?
C34 O2 C35 119.6(10) . . ?
C21 O4 C33 118.7(12) . . ?
C44 P1 Pt1 114.9(5) . . ?
C46 P1 C44 106.0(8) . . ?
C46 P1 C48 102.3(8) . . ?
C46 P1 Pt1 114.7(4) . . ?
C48 P1 C44 101.4(10) . . ?
C48 P1 Pt1 115.9(7) . . ?
C50 P2 C52 104.2(10) . . ?
C50 P2 C54 104.2(9) . . ?
C50 P2 Pt1 115.4(6) . . ?
C52 P2 C54 103.7(9) . . ?
C52 P2 Pt1 116.0(5) . . ?
C54 P2 Pt1 112.0(6) . . ?
C56 P3 C60 101.6(8) . . ?
C56 P3 Pt2 115.7(4) . . ?
C58 P3 C56 112.2(9) . . ?
C58 P3 C60 99.6(8) . . ?
C58 P3 Pt2 116.3(7) . . ?
C60 P3 Pt2 108.9(5) . . ?
C62 P4 C64 100.3(9) . . ?
C62 P4 Pt2 111.1(5) . . ?
C64 P4 Pt2 116.4(8) . . ?
C66 P4 C62 107.6(8) . . ?
C66 P4 C64 105.5(8) . . ?
C66 P4 Pt2 114.6(4) . . ?
C1 Pt1 N1 179.3(5) . . ?
C1 Pt1 P1 86.9(3) . . ?
C1 Pt1 P2 88.2(3) . . ?
N1 Pt1 P1 92.9(3) . . ?
N1 Pt1 P2 92.1(3) . . ?
P2 Pt1 P1 174.83(13) . . ?
C10 Pt2 N3 176.0(5) . 2_676 ?
C10 Pt2 P3 87.8(4) . . ?
C10 Pt2 P4 87.2(4) . . ?
N3 Pt2 P3 91.4(3) 2_676 . ?
N3 Pt2 P4 94.0(3) 2_676 . ?
P3 Pt2 P4 173.04(17) . . ?
C68 C69 C70 117(2) . . ?
O5 C69 C68 121(2) . . ?
O5 C69 C70 121(2) . . ?
C71 C72 C73 104(3) . . ?
O6 C72 C71 116(3) . . ?
O6 C72 C73 140(3) . . ?
F1 P5 F2 89.3(8) . . ?
F1 P5 F4 165.5(11) . . ?
F1 P5 F5 92.4(7) . . ?
F1 P5 F6 86.0(10) . . ?
F2 P5 F4 87.3(8) . . ?
F2 P5 F5 178.3(7) . . ?
F2 P5 F6 90.5(9) . . ?
F3 P5 F1 97.7(18) . . ?
F3 P5 F2 91.5(10) . . ?
F3 P5 F4 96.4(18) . . ?
F3 P5 F5 88.3(9) . . ?
F3 P5 F6 175.8(16) . . ?
F4 P5 F5 91.0(7) . . ?
F4 P5 F6 80.0(10) . . ?
F6 P5 F5 89.6(7) . . ?
F7 P6 F7 180.0 2_566 . ?
F8 P6 F7 86.2(10) 2_566 . ?
F8 P6 F7 86.2(10) . 2_566 ?
F8 P6 F7 93.8(10) . . ?
F8 P6 F7 93.8(10) 2_566 2_566 ?
F8 P6 F8 180.0 2_566 . ?
F9 P6 F7 94.3(12) . . ?
F9 P6 F7 94.3(12) 2_566 2_566 ?
F9 P6 F7 85.7(12) 2_566 . ?
F9 P6 F7 85.7(12) . 2_566 ?
F9 P6 F8 89.2(8) . 2_566 ?
F9 P6 F8 90.8(8) . . ?
F9 P6 F8 89.2(8) 2_566 . ?
F9 P6 F8 90.8(8) 2_566 2_566 ?
F9 P6 F9 180.0 . 2_566 ?
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
C1 C2 1.422(17) . ?
C1 C6 1.393(19) . ?
C1 Pt1 1.999(10) . ?
C2 C3 1.381(16) . ?
C3 C4 1.367(18) . ?
C4 C5 1.398(17) . ?
C4 C7 1.470(18) . ?
C5 C6 1.414(18) . ?
C7 C8 1.431(17) . ?
C7 C12 1.384(18) . ?
C8 C9 1.396(18) . ?
C9 C10 1.381(19) . ?
C10 C11 1.41(2) . ?
C10 Pt2 2.010(14) . ?
C11 C12 1.408(18) . ?
C13 C14 1.395(18) . ?
C13 N3 1.318(16) . ?
C14 C15 1.38(2) . ?
C15 C16 1.41(2) . ?
C16 C17 1.388(17) . ?
C16 C18 1.41(2) . ?
C17 N3 1.358(16) . ?
C18 C19 1.210(19) . ?
C19 C20 1.40(2) . ?
C20 C21 1.41(2) . ?
C20 C25 1.392(18) . ?
C21 C22 1.36(2) . ?
C21 O4 1.388(15) . ?
C22 C23 1.436(19) . ?
C22 C26 1.45(2) . ?
C23 C24 1.36(2) . ?
C24 C25 1.36(2) . ?
C26 C27 1.185(19) . ?
C27 C28 1.437(19) . ?
C28 C29 1.386(18) . ?
C28 C32 1.41(2) . ?
C29 N1 1.286(17) . ?
C30 C31 1.397(19) . ?
C30 N1 1.339(17) . ?
C31 C32 1.36(2) . ?
C33 C34 1.48(2) . ?
C33 O4 1.406(18) . ?
C34 O2 1.321(16) . ?
C34 O3 1.177(16) . ?
C35 C36 1.463(19) . ?
C35 C39 1.48(2) . ?
C35 O2 1.454(16) . ?
C36 C37 1.57(2) . ?
C37 C40 1.58(2) . ?
C37 C41 1.52(2) . ?
C37 N2 1.46(2) . ?
C38 C39 1.51(2) . ?
C38 C42 1.51(2) . ?
C38 C43 1.48(2) . ?
C38 N2 1.520(19) . ?
C44 C45 1.510(10) . ?
C44 P1 1.820(17) . ?
C46 C47 1.520(9) . ?
C46 P1 1.804(14) . ?
C48 C49 1.515(10) . ?
C48 P1 1.82(2) . ?
C50 C51 1.522(7) . ?
C50 P2 1.783(18) . ?
C52 C53 1.520(9) . ?
C52 P2 1.813(17) . ?
C54 C55 1.523(10) . ?
C54 P2 1.819(18) . ?
C56 C57 1.524(9) . ?
C56 P3 1.801(15) . ?
C58 C59 1.514(10) . ?
C58 P3 1.721(18) . ?
C60 C61 1.517(10) . ?
C60 P3 2.077(19) . ?
C62 C63 1.511(10) . ?
C62 P4 1.82(2) . ?
C64 C65 1.515(10) . ?
C64 P4 1.82(2) . ?
C66 C67 1.512(9) . ?
C66 P4 1.787(15) . ?
N1 Pt1 2.116(11) . ?
N2 O1 1.313(16) . ?
N3 Pt2 2.101(9) 2_676 ?
P1 Pt1 2.311(4) . ?
P2 Pt1 2.310(3) . ?
P3 Pt2 2.301(4) . ?
P4 Pt2 2.308(4) . ?
C68 C69 1.41(3) . ?
C69 C70 1.46(3) . ?
C69 O5 1.26(2) . ?
C71 C72 1.516(10) . ?
C72 C73 1.527(10) . ?
C72 O6 1.24(3) . ?
F1 P5 1.566(14) . ?
F2 P5 1.572(13) . ?
F3 P5 1.447(18) . ?
F4 P5 1.587(13) . ?
F5 P5 1.613(12) . ?
F6 P5 1.598(14) . ?
F7 P6 1.556(19) . ?
F8 P6 1.551(14) . ?
F9 P6 1.545(16) . ?
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 0.500 0.500 0.000 682.0 177.0 ?
2 0.500 0.000 0.500 335.7 69.7 ?
