#------------------------------------------------------------------------------
#$Date: 2020-12-30 02:04:57 +0200 (Wed, 30 Dec 2020) $
#$Revision: 260213 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/54/4135434.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_4135434
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         'C134 H194 N6 O8 P8 Pt4, 4(B F4)'
_chemical_formula_sum            'C134 H194 B4 F16 N6 O8 P8 Pt4'
_chemical_formula_weight         3392.30
_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             2020-09-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                107.001(3)
_cell_angle_beta                 90.638(3)
_cell_angle_gamma                94.110(4)
_cell_formula_units_Z            1
_cell_length_a                   12.0853(5)
_cell_length_b                   18.1737(9)
_cell_length_c                   19.8820(6)
_cell_measurement_reflns_used    11542
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.9180
_cell_measurement_theta_min      3.7010
_cell_volume                     4162.8(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 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -26.00  13.00   1.00    3.00    --    0.00 -38.00  30.00   39
  2  ω    -26.00  22.00   1.00    3.00    --    0.00 -57.00-180.00   48
  3  ω    -56.00 -29.00   1.00    3.00    --    0.00 -57.00-180.00   27
  4  ω    -83.00 -36.00   1.00    3.00    --    0.00 -57.00 120.00   47
  5  ω    -88.00 -26.00   1.00    3.00    --    0.00 -38.00   0.00   62
  6  ω    -17.00  69.00   1.00    3.00    --    0.00  38.00   0.00   86
  7  ω    -22.00  36.00   1.00    3.00    --    0.00  57.00-120.00   58
  8  ω     69.00 127.00   1.00    3.00    --   95.80 -82.00 150.00   58
  9  ω     76.00 180.00   1.00    3.00    --   95.80  30.00 -90.00  104
 10  ω      6.00 116.00   1.00    3.00    --   95.80 -45.00  90.00  110
 11  ω     13.00 119.00   1.00    3.00    --   95.80 -61.00 -60.00  106
 12  ω     77.00 104.00   1.00    3.00    --   95.80 -82.00 -90.00   27
 13  ω     24.00 122.00   1.00    3.00    --   95.80 -82.00-120.00   98
 14  ω     18.00 104.00   1.00    3.00    --   95.80 -61.00  60.00   86
 15  ω     38.00 105.00   1.00    3.00    --   95.80 -30.00-180.00   67
 16  ω    100.00 127.00   1.00    3.00    --   95.80 -82.00  90.00   27
 17  ω     11.00  37.00   1.00    3.00    --   95.80 -82.00   0.00   26
 18  ω     58.00  89.00   1.00    3.00    --   95.80 -82.00-150.00   31
 19  ω     95.00 122.00   1.00    3.00    --   95.80 -82.00-150.00   27
 20  ω     14.00 127.00   1.00    3.00    --   95.80 -82.00  60.00  113
 21  ω    139.00 177.00   1.00    3.00    --   95.80  30.00-180.00   38
 22  ω     90.00 126.00   1.00    3.00    --   95.80  30.00-180.00   36
 23  ω     86.00 113.00   1.00    3.00    --   95.80 -82.00 -30.00   27
 24  ω      6.00  92.00   1.00    3.00    --   95.80 -45.00 -60.00   86
 25  ω     82.00 164.00   1.00    3.00    --   95.80  30.00-150.00   82
 26  ω     74.00  99.00   1.00    3.00    --   95.80 -82.00  30.00   25
 27  ω     50.00  75.00   1.00    3.00    --   95.80 -77.00 -90.00   25
;
_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      0.0283981000
_diffrn_orient_matrix_UB_12      -0.0205349000
_diffrn_orient_matrix_UB_13      0.0677470000
_diffrn_orient_matrix_UB_21      0.0039031000
_diffrn_orient_matrix_UB_22      0.0860284000
_diffrn_orient_matrix_UB_23      0.0422853000
_diffrn_orient_matrix_UB_31      -0.1246204000
_diffrn_orient_matrix_UB_32      -0.0091335000
_diffrn_orient_matrix_UB_33      0.0139632000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43305
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         4.279
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.409
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21480
_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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       block
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         6.202
_refine_diff_density_min         -1.823
_refine_diff_density_rms         0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         14620
_refine_ls_number_restraints     219
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0998
_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)+(0.1988P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2524
_refine_ls_wR_factor_ref         0.2742
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9648
_reflns_number_total             14620
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c11738_si_006.cif
_cod_data_source_block           exp_1427
_cod_database_code               4135434
_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   0.269
_shelx_estimated_absorpt_t_min   0.200
_reflns_odcompleteness_completeness 99.50
_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
 C57-C58
 1.52 with sigma of 0.01
 C55-C56
 1.52 with sigma of 0.01
 C59-C60
 1.52 with sigma of 0.01
 C61-C62
 1.52 with sigma of 0.01
 C49-C50
 1.52 with sigma of 0.01
 C54-C53
 1.52 with sigma of 0.01
 C51-C52
 1.52 with sigma of 0.01
 C63-C64
 1.52 with sigma of 0.01
 C65-C66
 1.52 with sigma of 0.01
 C33-O1
 1.4 with sigma of 0.02
 C33-C67
 1.52 with sigma of 0.02
 C41-C37
 1.52 with sigma of 0.01
 C36-C39
 1.52 with sigma of 0.01
 C36-C40
 1.52 with sigma of 0.01
3. Rigid bond restraints
 C40, C36, C39
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C33, C67, O3, C34, C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C42, C37
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P3, C55
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P3, C59
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P3, C57
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P4, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C41, C37
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C43, C44
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1, C13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C33, O1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C22 \\sim C21 \\sim C26 \\sim C25 \\sim C24 \\sim C23: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C55 \\sim C56: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C57 \\sim C58: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C60 \\sim C59: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C36 \\sim C35 \\sim C34 \\sim C38 \\sim C37 \\sim N3: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C64 \\sim C63: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C65 \\sim C66: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C3 \\sim C2 \\sim C1 \\sim N1 \\sim C5 \\sim C4: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
C40 \\sim C36 \\sim C39: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C33 \\sim C67 \\sim O3 \\sim C34 \\sim C38: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C37 \\sim C42: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C65) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(O1) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C64) = Uanis(C63) = Uanis(C65) = Uanis(C66)
Uanis(C57) = Uanis(C58) = Uanis(C55) = Uanis(C56)
Uanis(C59) = Uanis(C60) = Uanis(C57) = Uanis(C58)
5.a Ternary CH refined with riding coordinates:
 C34(H34)
5.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C35(H35A,H35B), C38(H38A,H38B), C43(H43A,H43B), C45(H45A,
 H45B), C47(H47A,H47B), C49(H49A,H49B), C51(H51A,H51B), C53(H53A,H53B),
 C55(H55A,H55B), C57(H57A,H57B), C59(H59A,H59B), C61(H61A,H61B), C63(H63A,H63B),
  C65(H65A,H65B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C17(H17), C18(H18),
 C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29),
  C31(H31), C32(H32)
5.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C50(H50A,
 H50B,H50C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C),
 C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C64(H64A,H64B,
 H64C), C66(H66A,H66B,H66C)
;
_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 4.562
_oxdiff_exptl_absorpt_empirical_full_min 0.301
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
Pt1 Pt 0.57698(4) 0.87016(3) 0.27724(2) 0.03987(19) Uani 1 1 d . . . . .
Pt2 Pt 0.91977(4) 0.77119(3) 0.76788(2) 0.0465(2) Uani 1 1 d . . . . .
P2 P 0.4322(3) 0.9270(2) 0.34073(16) 0.0474(8) Uani 1 1 d . . . . .
P1 P 0.7408(3) 0.8321(2) 0.22519(16) 0.0473(8) Uani 1 1 d . . . . .
P3 P 1.0423(3) 0.6905(3) 0.70187(18) 0.0597(9) Uani 1 1 d . U . . .
P4 P 0.7899(4) 0.8506(3) 0.8278(2) 0.0804(14) Uani 1 1 d . U . . .
F6 F 0.6792(7) 1.1847(5) 0.1389(4) 0.064(2) Uani 1 1 d . . . . .
F3 F 0.2300(6) 0.7439(5) 0.2049(5) 0.067(2) Uani 1 1 d . . . . .
F8 F 0.7422(7) 1.0683(6) 0.1345(6) 0.081(3) Uani 1 1 d . . . . .
N2 N 0.5016(9) 0.8679(6) 0.1811(5) 0.045(2) Uani 1 1 d . . . . .
F7 F 0.5891(8) 1.1040(6) 0.1925(5) 0.083(3) Uani 1 1 d . . . . .
F4 F 0.0592(9) 0.7069(7) 0.1532(6) 0.104(4) Uani 1 1 d . . . . .
C1 C 0.0093(8) 0.2372(7) 0.1358(5) 0.032(2) Uani 1 1 d . U . . .
C2 C 0.0467(10) 0.2937(8) 0.1081(6) 0.044(2) Uani 1 1 d . U . . .
H2 H 0.100202 0.331415 0.133034 0.052 Uiso 1 1 calc R . . . .
C3 C 0.0068(10) 0.2963(7) 0.0437(6) 0.041(2) Uani 1 1 d . U . . .
C4 C -0.0734(10) 0.2418(7) 0.0067(6) 0.043(2) Uani 1 1 d . U . . .
H4 H -0.099647 0.241550 -0.037509 0.051 Uiso 1 1 calc R . . . .
C5 C -0.1145(11) 0.1855(8) 0.0391(7) 0.048(3) Uani 1 1 d . U . . .
H5 H -0.172978 0.149907 0.017719 0.058 Uiso 1 1 calc R . . . .
C6 C 0.0526(11) 0.3548(8) 0.0151(7) 0.046(3) Uani 1 1 d . . . . .
C7 C 0.0883(11) 0.4048(8) -0.0089(7) 0.048(3) Uani 1 1 d . . . . .
C8 C 0.1259(10) 0.4647(7) -0.0396(6) 0.042(3) Uani 1 1 d . . . . .
C9 C 0.0955(10) 0.4591(8) -0.1093(6) 0.049(3) Uani 1 1 d . . . . .
H9 H 0.047644 0.418195 -0.135655 0.058 Uiso 1 1 calc R . . . .
C10 C 0.1370(11) 0.5140(8) -0.1377(7) 0.052(3) Uani 1 1 d . . . . .
H10 H 0.122280 0.508141 -0.185072 0.062 Uiso 1 1 calc R . . . .
C11 C 0.2003(11) 0.5781(9) -0.0983(6) 0.052(3) Uani 1 1 d . . . . .
H11 H 0.223373 0.616674 -0.118350 0.062 Uiso 1 1 calc R . . . .
C12 C 0.2306(10) 0.5859(8) -0.0280(7) 0.047(3) Uani 1 1 d . . . . .
C13 C 0.1933(11) 0.5279(8) -0.0009(9) 0.057(3) Uani 1 1 d . U . . .
C14 C 0.2920(10) 0.6566(8) 0.0121(7) 0.050(3) Uani 1 1 d . . . . .
C15 C 0.3418(11) 0.7177(8) 0.0411(7) 0.050(3) Uani 1 1 d . . . . .
C16 C 0.4005(10) 0.7885(8) 0.0768(6) 0.043(3) Uani 1 1 d . . . . .
C17 C 0.4141(9) 0.8490(7) 0.0451(6) 0.040(3) Uani 1 1 d . . . . .
H17 H 0.385901 0.842209 -0.000174 0.049 Uiso 1 1 calc R . . . .
C18 C 0.4683(9) 0.9161(8) 0.0815(7) 0.049(3) Uani 1 1 d . . . . .
H18 H 0.477954 0.956103 0.061297 0.059 Uiso 1 1 calc R . . . .
C19 C 0.5103(9) 0.9261(7) 0.1496(5) 0.033(2) Uani 1 1 d . . . . .
H19 H 0.545197 0.973760 0.174469 0.040 Uiso 1 1 calc R . . . .
C20 C 0.4447(9) 0.8025(8) 0.1439(6) 0.042(3) Uani 1 1 d . . . . .
H20 H 0.434176 0.763300 0.165058 0.051 Uiso 1 1 calc R . . . .
C21 C 0.6427(10) 0.8544(8) 0.3654(6) 0.044(2) Uani 1 1 d . U . . .
C22 C 0.7047(10) 0.9129(8) 0.4177(6) 0.043(2) Uani 1 1 d . U . . .
H22 H 0.716167 0.961908 0.412223 0.052 Uiso 1 1 calc R . . . .
C23 C 0.7493(10) 0.8989(8) 0.4778(6) 0.044(2) Uani 1 1 d . U . . .
H23 H 0.792257 0.938141 0.510305 0.053 Uiso 1 1 calc R . . . .
C24 C 0.7306(10) 0.8270(8) 0.4899(6) 0.044(2) Uani 1 1 d . U . . .
C25 C 0.6680(11) 0.7709(8) 0.4374(6) 0.047(2) Uani 1 1 d . U . . .
H25 H 0.655389 0.721741 0.442575 0.056 Uiso 1 1 calc R . . . .
C26 C 0.6246(10) 0.7845(7) 0.3791(6) 0.043(2) Uani 1 1 d . U . . .
H26 H 0.580942 0.745082 0.347256 0.051 Uiso 1 1 calc R . . . .
C27 C 0.7728(10) 0.8113(7) 0.5529(6) 0.040(3) Uani 1 1 d . . . . .
C28 C 0.8689(10) 0.8526(8) 0.5901(6) 0.045(3) Uani 1 1 d . . . . .
H28 H 0.906620 0.889005 0.572467 0.054 Uiso 1 1 calc R . . . .
C29 C 0.9090(11) 0.8418(8) 0.6504(6) 0.048(3) Uani 1 1 d . . . . .
H29 H 0.970537 0.872190 0.674443 0.058 Uiso 1 1 calc R . . . .
C30 C 0.8571(10) 0.7846(8) 0.6761(7) 0.042(3) Uani 1 1 d . . . . .
C31 C 0.7657(11) 0.7409(8) 0.6397(7) 0.051(3) Uani 1 1 d . . . . .
H31 H 0.731910 0.702250 0.656212 0.062 Uiso 1 1 calc R . . . .
C32 C 0.7222(11) 0.7529(9) 0.5787(6) 0.050(3) Uani 1 1 d . . . . .
H32 H 0.660189 0.722650 0.555166 0.060 Uiso 1 1 calc R . . . .
C33 C 0.280(2) 0.5687(11) 0.1163(11) 0.139(5) Uani 1 1 d D U . . .
H33A H 0.262472 0.622145 0.133400 0.167 Uiso 1 1 calc R . . . .
H33B H 0.353251 0.567071 0.096748 0.167 Uiso 1 1 calc R . . . .
C34 C 0.393(3) 0.5426(16) 0.2807(14) 0.160(4) Uani 1 1 d . U . . .
H34 H 0.358469 0.490642 0.275092 0.192 Uiso 1 1 calc R . . . .
C35 C 0.353(3) 0.6001(15) 0.3490(13) 0.161(5) Uani 1 1 d . U . . .
H35A H 0.380807 0.652002 0.350595 0.193 Uiso 1 1 calc R . . . .
H35B H 0.272659 0.597847 0.346821 0.193 Uiso 1 1 calc R . . . .
C36 C 0.389(3) 0.5847(13) 0.4138(12) 0.160(5) Uani 1 1 d D U . . .
C37 C 0.552(3) 0.5268(17) 0.3412(17) 0.171(5) Uani 1 1 d D U . . .
C38 C 0.525(3) 0.5408(16) 0.2795(14) 0.165(5) Uani 1 1 d . U . . .
H38A H 0.546757 0.500175 0.239390 0.198 Uiso 1 1 calc R . . . .
H38B H 0.559823 0.589822 0.277600 0.198 Uiso 1 1 calc R . . . .
C39 C 0.380(3) 0.6566(14) 0.4752(11) 0.159(7) Uani 1 1 d D U . . .
H39A H 0.423076 0.699190 0.466815 0.238 Uiso 1 1 calc GR . . . .
H39B H 0.406658 0.647873 0.517606 0.238 Uiso 1 1 calc GR . . . .
H39C H 0.303384 0.668208 0.480080 0.238 Uiso 1 1 calc GR . . . .
C40 C 0.320(3) 0.5188(16) 0.4300(14) 0.175(8) Uani 1 1 d D U . . .
H40A H 0.256288 0.538173 0.455265 0.263 Uiso 1 1 calc GR . . . .
H40B H 0.364573 0.496463 0.458260 0.263 Uiso 1 1 calc GR . . . .
H40C H 0.297334 0.480212 0.386858 0.263 Uiso 1 1 calc GR . . . .
C41 C 0.678(3) 0.541(2) 0.3402(16) 0.204(14) Uani 1 1 d D U . . .
H41A H 0.705403 0.505282 0.299694 0.306 Uiso 1 1 calc GR . . . .
H41B H 0.710848 0.535418 0.382122 0.306 Uiso 1 1 calc GR . . . .
H41C H 0.695693 0.593053 0.338082 0.306 Uiso 1 1 calc GR . . . .
C42 C 0.516(3) 0.4342(15) 0.3442(16) 0.181(8) Uani 1 1 d . U . . .
H42A H 0.454124 0.434802 0.374058 0.272 Uiso 1 1 calc GR . . . .
H42B H 0.577865 0.414827 0.362510 0.272 Uiso 1 1 calc GR . . . .
H42C H 0.496057 0.401573 0.297580 0.272 Uiso 1 1 calc GR . . . .
C43 C 0.4687(12) 1.0233(10) 0.3943(9) 0.077(4) Uani 1 1 d . U . . .
H43A H 0.403674 1.044185 0.418747 0.092 Uiso 1 1 calc R . . . .
H43B H 0.524251 1.022249 0.429563 0.092 Uiso 1 1 calc R . . . .
C44 C 0.5138(16) 1.0766(10) 0.3528(11) 0.091(5) Uani 1 1 d . U . . .
H44A H 0.459941 1.077185 0.317168 0.137 Uiso 1 1 calc GR . . . .
H44B H 0.581128 1.058328 0.331101 0.137 Uiso 1 1 calc GR . . . .
H44C H 0.528770 1.127887 0.384037 0.137 Uiso 1 1 calc GR . . . .
C45 C 0.3103(11) 0.9303(8) 0.2876(7) 0.053(3) Uani 1 1 d . . . . .
H45A H 0.332238 0.958270 0.254528 0.064 Uiso 1 1 calc R . . . .
H45B H 0.286148 0.877914 0.260405 0.064 Uiso 1 1 calc R . . . .
C46 C 0.2130(12) 0.9664(9) 0.3261(7) 0.060(4) Uani 1 1 d . . . . .
H46A H 0.160022 0.974451 0.293115 0.090 Uiso 1 1 calc GR . . . .
H46B H 0.237521 1.015121 0.359253 0.090 Uiso 1 1 calc GR . . . .
H46C H 0.178984 0.932940 0.350720 0.090 Uiso 1 1 calc GR . . . .
C47 C 0.3806(14) 0.8811(12) 0.4063(9) 0.076(5) Uani 1 1 d . . . . .
H47A H 0.442446 0.874752 0.435065 0.091 Uiso 1 1 calc R . . . .
H47B H 0.330713 0.914220 0.436937 0.091 Uiso 1 1 calc R . . . .
C48 C 0.3239(15) 0.8084(12) 0.3738(10) 0.081(5) Uani 1 1 d . . . . .
H48A H 0.261757 0.814738 0.346045 0.122 Uiso 1 1 calc GR . . . .
H48B H 0.298041 0.785614 0.409179 0.122 Uiso 1 1 calc GR . . . .
H48C H 0.373432 0.775355 0.343919 0.122 Uiso 1 1 calc GR . . . .
C49 C 0.7462(10) 0.8389(9) 0.1340(6) 0.052(3) Uani 1 1 d D . . . .
H49A H 0.685693 0.805683 0.105996 0.062 Uiso 1 1 calc R . . . .
H49B H 0.735317 0.891497 0.134756 0.062 Uiso 1 1 calc R . . . .
C50 C 0.8550(12) 0.8162(13) 0.0993(8) 0.088(6) Uani 1 1 d D . . . .
H50A H 0.852128 0.819136 0.051935 0.132 Uiso 1 1 calc GR . . . .
H50B H 0.866757 0.764304 0.098812 0.132 Uiso 1 1 calc GR . . . .
H50C H 0.914958 0.850641 0.125318 0.132 Uiso 1 1 calc GR . . . .
C51 C 0.8602(12) 0.8965(9) 0.2700(8) 0.069(4) Uani 1 1 d D . . . .
H51A H 0.869850 0.890208 0.316435 0.082 Uiso 1 1 calc R . . . .
H51B H 0.926073 0.879840 0.244162 0.082 Uiso 1 1 calc R . . . .
C52 C 0.8536(15) 0.9820(9) 0.2782(9) 0.082(5) Uani 1 1 d D . . . .
H52A H 0.857251 0.990501 0.232834 0.124 Uiso 1 1 calc GR . . . .
H52B H 0.914504 1.011095 0.307866 0.124 Uiso 1 1 calc GR . . . .
H52C H 0.784852 0.998240 0.299129 0.124 Uiso 1 1 calc GR . . . .
C53 C 0.7742(13) 0.7351(9) 0.2211(8) 0.074(5) Uani 1 1 d D . . . .
H53A H 0.846929 0.726483 0.201399 0.089 Uiso 1 1 calc R . . . .
H53B H 0.777805 0.730505 0.268457 0.089 Uiso 1 1 calc R . . . .
C54 C 0.6905(16) 0.6737(9) 0.1772(10) 0.094(6) Uani 1 1 d D . . . .
H54A H 0.693967 0.673145 0.128853 0.141 Uiso 1 1 calc GR . . . .
H54B H 0.617326 0.684705 0.193644 0.141 Uiso 1 1 calc GR . . . .
H54C H 0.706838 0.624210 0.181236 0.141 Uiso 1 1 calc GR . . . .
C55 C 1.0482(11) 0.5981(10) 0.7261(8) 0.0708(13) Uani 1 1 d D U . . .
H55A H 1.101620 0.566357 0.697546 0.085 Uiso 1 1 calc R . . . .
H55B H 1.071550 0.609487 0.775146 0.085 Uiso 1 1 calc R . . . .
C56 C 0.9344(11) 0.5553(10) 0.7138(8) 0.0708(13) Uani 1 1 d D U . . .
H56A H 0.905137 0.553931 0.668309 0.106 Uiso 1 1 calc GR . . . .
H56B H 0.885929 0.581362 0.749416 0.106 Uiso 1 1 calc GR . . . .
H56C H 0.939863 0.503602 0.715844 0.106 Uiso 1 1 calc GR . . . .
C57 C 1.1832(14) 0.7268(9) 0.7078(8) 0.0708(13) Uani 1 1 d D U . . .
H57A H 1.211429 0.735891 0.755645 0.085 Uiso 1 1 calc R . . . .
H57B H 1.225932 0.688094 0.677154 0.085 Uiso 1 1 calc R . . . .
C58 C 1.2004(14) 0.8016(8) 0.6876(8) 0.0708(13) Uani 1 1 d D U . . .
H58A H 1.145087 0.801914 0.652682 0.106 Uiso 1 1 calc GR . . . .
H58B H 1.272842 0.805057 0.668993 0.106 Uiso 1 1 calc GR . . . .
H58C H 1.193918 0.844844 0.728538 0.106 Uiso 1 1 calc GR . . . .
C59 C 1.0131(13) 0.6489(9) 0.6080(7) 0.0708(13) Uani 1 1 d D U . . .
H59A H 0.940065 0.621498 0.602243 0.085 Uiso 1 1 calc R . . . .
H59B H 1.007969 0.691332 0.588037 0.085 Uiso 1 1 calc R . . . .
C60 C 1.0916(12) 0.5943(9) 0.5634(8) 0.0708(13) Uani 1 1 d D U . . .
H60A H 1.076226 0.588297 0.514551 0.106 Uiso 1 1 calc GR . . . .
H60B H 1.081260 0.545000 0.571986 0.106 Uiso 1 1 calc GR . . . .
H60C H 1.166839 0.615185 0.575588 0.106 Uiso 1 1 calc GR . . . .
C61 C 0.7868(12) 0.8646(10) 0.9218(6) 0.070(5) Uani 1 1 d D . . . .
H61A H 0.770730 0.814459 0.929065 0.084 Uiso 1 1 calc R . . . .
H61B H 0.860815 0.883468 0.941563 0.084 Uiso 1 1 calc R . . . .
C62 C 0.7055(14) 0.9189(11) 0.9643(8) 0.088(6) Uani 1 1 d D . . . .
H62A H 0.639219 0.915664 0.936183 0.133 Uiso 1 1 calc GR . . . .
H62B H 0.738870 0.970865 0.977651 0.133 Uiso 1 1 calc GR . . . .
H62C H 0.687230 0.904345 1.005749 0.133 Uiso 1 1 calc GR . . . .
C63 C 0.6374(18) 0.8202(12) 0.7984(13) 0.109(3) Uani 1 1 d D U . . .
H63A H 0.588411 0.857112 0.825237 0.131 Uiso 1 1 calc R . . . .
H63B H 0.625630 0.813908 0.748647 0.131 Uiso 1 1 calc R . . . .
C64 C 0.6212(19) 0.7440(12) 0.8144(12) 0.109(3) Uani 1 1 d D U . . .
H64A H 0.550119 0.718928 0.795597 0.164 Uiso 1 1 calc GR . . . .
H64B H 0.624393 0.752804 0.864414 0.164 Uiso 1 1 calc GR . . . .
H64C H 0.678621 0.711796 0.793318 0.164 Uiso 1 1 calc GR . . . .
C65 C 0.7992(16) 0.9456(13) 0.8175(12) 0.109(3) Uani 1 1 d D U . . .
H65A H 0.796824 0.942524 0.768003 0.131 Uiso 1 1 calc R . . . .
H65B H 0.737388 0.973611 0.839706 0.131 Uiso 1 1 calc R . . . .
C66 C 0.9074(16) 0.9866(13) 0.8519(12) 0.109(3) Uani 1 1 d D U . . .
H66A H 0.931067 1.025596 0.830229 0.164 Uiso 1 1 calc GR . . . .
H66B H 0.962739 0.950021 0.846064 0.164 Uiso 1 1 calc GR . . . .
H66C H 0.897422 1.010132 0.901098 0.164 Uiso 1 1 calc GR . . . .
C67 C 0.276(3) 0.5320(14) 0.1744(12) 0.143(5) Uani 1 1 d D U . . .
F5 F 0.5852(9) 1.0748(6) 0.0754(5) 0.096(4) Uani 1 1 d . . . . .
F2 F 0.0804(8) 0.7933(7) 0.2637(6) 0.097(3) Uani 1 1 d . . . . .
F1 F 0.1288(9) 0.8263(6) 0.1680(6) 0.095(3) Uani 1 1 d . . . . .
N1 N -0.0681(9) 0.1837(7) 0.1017(6) 0.057(2) Uani 1 1 d . U . . .
O1 O 0.2033(11) 0.5273(8) 0.0670(7) 0.097(3) Uani 1 1 d D U . . .
B2 B 0.6526(13) 1.1058(11) 0.1344(8) 0.055(4) Uani 1 1 d . . . . .
O2 O 0.2480(14) 0.4677(10) 0.1716(8) 0.117(5) Uani 1 1 d . . . . .
O3 O 0.3672(19) 0.5673(9) 0.2178(9) 0.154(4) Uani 1 1 d . U . . .
O4 O 0.5657(15) 0.5780(10) 0.4624(8) 0.147(7) Uani 1 1 d . . . . .
B1 B 0.1232(16) 0.7647(12) 0.1967(11) 0.070(5) Uani 1 1 d . . . . .
N3 N 0.510(3) 0.5705(13) 0.4059(12) 0.163(5) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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
P2 Pt1 P1 169.89(13) . . ?
N2 Pt1 P2 92.8(3) . . ?
N2 Pt1 P1 92.4(3) . . ?
C21 Pt1 P2 89.6(4) . . ?
C21 Pt1 P1 86.6(4) . . ?
C21 Pt1 N2 171.1(5) . . ?
P3 Pt2 P4 176.38(13) . . ?
C1 Pt2 P3 92.0(3) 2_666 . ?
C1 Pt2 P4 91.4(3) 2_666 . ?
C30 Pt2 P3 88.3(4) . . ?
C30 Pt2 P4 88.3(4) . . ?
C30 Pt2 C1 176.9(4) . 2_666 ?
C43 P2 Pt1 113.2(6) . . ?
C43 P2 C45 106.9(7) . . ?
C43 P2 C47 101.4(9) . . ?
C45 P2 Pt1 114.4(5) . . ?
C45 P2 C47 104.9(7) . . ?
C47 P2 Pt1 114.8(6) . . ?
C49 P1 Pt1 112.3(4) . . ?
C51 P1 Pt1 111.8(5) . . ?
C51 P1 C49 103.2(7) . . ?
C53 P1 Pt1 116.0(6) . . ?
C53 P1 C49 106.6(7) . . ?
C53 P1 C51 106.0(7) . . ?
C55 P3 Pt2 112.8(5) . . ?
C57 P3 Pt2 116.8(6) . . ?
C57 P3 C55 103.3(6) . . ?
C57 P3 C59 104.2(7) . . ?
C59 P3 Pt2 118.8(5) . . ?
C59 P3 C55 98.4(7) . . ?
C61 P4 Pt2 116.1(4) . . ?
C61 P4 C63 102.4(9) . . ?
C63 P4 Pt2 116.6(7) . . ?
C65 P4 Pt2 114.8(8) . . ?
C65 P4 C61 105.6(10) . . ?
C65 P4 C63 99.3(9) . . ?
C19 N2 Pt1 126.3(8) . . ?
C20 N2 Pt1 117.9(8) . . ?
C20 N2 C19 115.7(11) . . ?
C2 C1 Pt2 120.9(8) . 2_666 ?
N1 C1 Pt2 118.7(8) . 2_666 ?
N1 C1 C2 120.3(11) . . ?
C1 C2 H2 119.4 . . ?
C1 C2 C3 121.2(12) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 C6 119.2(12) . . ?
C4 C3 C2 120.2(12) . . ?
C4 C3 C6 120.6(11) . . ?
C3 C4 H4 121.5 . . ?
C3 C4 C5 117.0(11) . . ?
C5 C4 H4 121.5 . . ?
C4 C5 H5 120.0 . . ?
N1 C5 C4 120.0(12) . . ?
N1 C5 H5 120.0 . . ?
C7 C6 C3 178.2(13) . . ?
C6 C7 C8 177.1(14) . . ?
C9 C8 C7 120.5(12) . . ?
C13 C8 C7 120.4(12) . . ?
C13 C8 C9 119.1(13) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.0(12) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.6(12) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.5(12) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C14 118.0(12) . . ?
C13 C12 C11 117.3(13) . . ?
C13 C12 C14 124.5(12) . . ?
C12 C13 C8 122.3(14) . . ?
O1 C13 C8 110.3(12) . . ?
O1 C13 C12 126.9(13) . . ?
C15 C14 C12 174.9(13) . . ?
C14 C15 C16 178.3(14) . . ?
C15 C16 C17 120.8(11) . . ?
C20 C16 C15 121.9(12) . . ?
C20 C16 C17 117.3(12) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.0(11) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(11) . . ?
C19 C18 H18 119.8 . . ?
N2 C19 C18 122.2(11) . . ?
N2 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
N2 C20 C16 125.3(12) . . ?
N2 C20 H20 117.3 . . ?
C16 C20 H20 117.3 . . ?
C22 C21 Pt1 123.8(9) . . ?
C26 C21 Pt1 120.4(9) . . ?
C26 C21 C22 115.7(11) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.7(12) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.3(12) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C27 122.7(12) . . ?
C25 C24 C23 115.4(11) . . ?
C25 C24 C27 121.9(12) . . ?
C24 C25 H25 118.4 . . ?
C26 C25 C24 123.3(13) . . ?
C26 C25 H25 118.4 . . ?
C21 C26 H26 118.7 . . ?
C25 C26 C21 122.6(12) . . ?
C25 C26 H26 118.7 . . ?
C28 C27 C24 121.2(12) . . ?
C28 C27 C32 116.6(11) . . ?
C32 C27 C24 122.1(12) . . ?
C27 C28 H28 118.4 . . ?
C29 C28 C27 123.2(13) . . ?
C29 C28 H28 118.4 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.5(12) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 Pt2 118.1(9) . . ?
C31 C30 Pt2 122.9(9) . . ?
C31 C30 C29 118.9(12) . . ?
C30 C31 H31 119.0 . . ?
C30 C31 C32 121.9(13) . . ?
C32 C31 H31 119.0 . . ?
C27 C32 H32 120.2 . . ?
C31 C32 C27 119.6(12) . . ?
C31 C32 H32 120.2 . . ?
H33A C33 H33B 108.7 . . ?
C67 C33 H33A 110.5 . . ?
C67 C33 H33B 110.5 . . ?
O1 C33 H33A 110.5 . . ?
O1 C33 H33B 110.5 . . ?
O1 C33 C67 106.0(18) . . ?
C35 C34 H34 110.0 . . ?
C35 C34 C38 113(2) . . ?
C38 C34 H34 110.0 . . ?
O3 C34 H34 110.0 . . ?
O3 C34 C35 111(2) . . ?
O3 C34 C38 103(2) . . ?
C34 C35 H35A 108.8 . . ?
C34 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 C34 114(2) . . ?
C36 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C35 C36 C39 109(2) . . ?
C35 C36 C40 114(2) . . ?
C35 C36 N3 106(2) . . ?
C39 C36 C40 107(2) . . ?
N3 C36 C39 108(2) . . ?
N3 C36 C40 113(2) . . ?
C38 C37 C41 99(3) . . ?
C38 C37 C42 115(2) . . ?
C38 C37 N3 121(3) . . ?
C41 C37 C42 111(3) . . ?
N3 C37 C41 111(2) . . ?
N3 C37 C42 101(3) . . ?
C34 C38 H38A 110.9 . . ?
C34 C38 H38B 110.9 . . ?
C37 C38 C34 104(3) . . ?
C37 C38 H38A 110.9 . . ?
C37 C38 H38B 110.9 . . ?
H38A C38 H38B 109.0 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
P2 C43 H43A 108.9 . . ?
P2 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 P2 113.3(12) . . ?
C44 C43 H43A 108.9 . . ?
C44 C43 H43B 108.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
P2 C45 H45A 108.1 . . ?
P2 C45 H45B 108.1 . . ?
H45A C45 H45B 107.3 . . ?
C46 C45 P2 116.8(9) . . ?
C46 C45 H45A 108.1 . . ?
C46 C45 H45B 108.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
P2 C47 H47A 109.4 . . ?
P2 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C48 C47 P2 111.2(13) . . ?
C48 C47 H47A 109.4 . . ?
C48 C47 H47B 109.4 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
P1 C49 H49A 108.9 . . ?
P1 C49 H49B 108.9 . . ?
H49A C49 H49B 107.8 . . ?
C50 C49 P1 113.2(9) . . ?
C50 C49 H49A 108.9 . . ?
C50 C49 H49B 108.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
P1 C51 H51A 108.2 . . ?
P1 C51 H51B 108.2 . . ?
H51A C51 H51B 107.4 . . ?
C52 C51 P1 116.2(11) . . ?
C52 C51 H51A 108.2 . . ?
C52 C51 H51B 108.2 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
P1 C53 H53A 109.0 . . ?
P1 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C54 C53 P1 112.8(10) . . ?
C54 C53 H53A 109.0 . . ?
C54 C53 H53B 109.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
P3 C55 H55A 109.9 . . ?
P3 C55 H55B 109.9 . . ?
H55A C55 H55B 108.3 . . ?
C56 C55 P3 108.9(12) . . ?
C56 C55 H55A 109.9 . . ?
C56 C55 H55B 109.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
P3 C57 H57A 109.0 . . ?
P3 C57 H57B 109.0 . . ?
H57A C57 H57B 107.8 . . ?
C58 C57 P3 113.1(11) . . ?
C58 C57 H57A 109.0 . . ?
C58 C57 H57B 109.0 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
P3 C59 H59A 107.4 . . ?
P3 C59 H59B 107.4 . . ?
H59A C59 H59B 106.9 . . ?
C60 C59 P3 119.9(11) . . ?
C60 C59 H59A 107.4 . . ?
C60 C59 H59B 107.4 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
P4 C61 H61A 107.8 . . ?
P4 C61 H61B 107.8 . . ?
H61A C61 H61B 107.1 . . ?
C62 C61 P4 118.2(9) . . ?
C62 C61 H61A 107.8 . . ?
C62 C61 H61B 107.8 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
P4 C63 H63A 111.5 . . ?
P4 C63 H63B 111.5 . . ?
H63A C63 H63B 109.3 . . ?
C64 C63 P4 101.4(15) . . ?
C64 C63 H63A 111.5 . . ?
C64 C63 H63B 111.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
P4 C65 H65A 110.1 . . ?
P4 C65 H65B 110.1 . . ?
H65A C65 H65B 108.5 . . ?
C66 C65 P4 107.8(16) . . ?
C66 C65 H65A 110.1 . . ?
C66 C65 H65B 110.1 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O2 C67 C33 129(2) . . ?
O2 C67 O3 117.3(19) . . ?
O3 C67 C33 104(2) . . ?
C1 N1 C5 121.1(12) . . ?
C33 O1 C13 127.2(15) . . ?
F8 B2 F6 112.2(12) . . ?
F8 B2 F7 109.7(12) . . ?
F8 B2 F5 113.2(16) . . ?
F7 B2 F6 107.5(14) . . ?
F5 B2 F6 106.9(11) . . ?
F5 B2 F7 107.1(13) . . ?
C67 O3 C34 120(2) . . ?
F3 B1 F2 108.1(15) . . ?
F3 B1 F1 109.2(16) . . ?
F4 B1 F3 112.0(16) . . ?
F4 B1 F2 114.0(17) . . ?
F4 B1 F1 107.6(15) . . ?
F1 B1 F2 105.7(15) . . ?
C37 N3 C36 122(2) . . ?
O4 N3 C36 116(3) . . ?
O4 N3 C37 119(3) . . ?
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 2.295(3) . ?
Pt1 P1 2.301(3) . ?
Pt1 N2 2.097(11) . ?
Pt1 C21 2.020(12) . ?
Pt2 P3 2.300(4) . ?
Pt2 P4 2.308(4) . ?
Pt2 C1 2.141(10) 2_666 ?
Pt2 C30 2.054(12) . ?
P2 C43 1.784(18) . ?
P2 C45 1.818(13) . ?
P2 C47 1.835(15) . ?
P1 C49 1.854(12) . ?
P1 C51 1.834(16) . ?
P1 C53 1.816(15) . ?
P3 C55 1.884(17) . ?
P3 C57 1.772(16) . ?
P3 C59 1.817(15) . ?
P4 C61 1.814(12) . ?
P4 C63 1.92(2) . ?
P4 C65 1.79(2) . ?
F6 B2 1.423(19) . ?
F3 B1 1.392(19) . ?
F8 B2 1.321(19) . ?
N2 C19 1.377(14) . ?
N2 C20 1.339(16) . ?
F7 B2 1.401(18) . ?
F4 B1 1.34(2) . ?
C1 C2 1.351(15) . ?
C1 N1 1.323(15) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(16) . ?
C3 C4 1.372(17) . ?
C3 C6 1.427(17) . ?
C4 H4 0.9300 . ?
C4 C5 1.424(17) . ?
C5 H5 0.9300 . ?
C5 N1 1.369(16) . ?
C6 C7 1.201(17) . ?
C7 C8 1.444(17) . ?
C8 C9 1.402(16) . ?
C8 C13 1.383(18) . ?
C9 H9 0.9300 . ?
C9 C10 1.353(18) . ?
C10 H10 0.9300 . ?
C10 C11 1.371(19) . ?
C11 H11 0.9300 . ?
C11 C12 1.406(16) . ?
C12 C13 1.369(17) . ?
C12 C14 1.444(19) . ?
C13 O1 1.358(19) . ?
C14 C15 1.204(18) . ?
C15 C16 1.409(18) . ?
C16 C17 1.420(16) . ?
C16 C20 1.375(16) . ?
C17 H17 0.9300 . ?
C17 C18 1.340(18) . ?
C18 H18 0.9300 . ?
C18 C19 1.396(16) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.412(17) . ?
C21 C26 1.379(17) . ?
C22 H22 0.9300 . ?
C22 C23 1.402(15) . ?
C23 H23 0.9300 . ?
C23 C24 1.400(17) . ?
C24 C25 1.396(18) . ?
C24 C27 1.459(17) . ?
C25 H25 0.9300 . ?
C25 C26 1.362(16) . ?
C26 H26 0.9300 . ?
C27 C28 1.410(18) . ?
C27 C32 1.411(18) . ?
C28 H28 0.9300 . ?
C28 C29 1.361(16) . ?
C29 H29 0.9300 . ?
C29 C30 1.398(17) . ?
C30 C31 1.377(18) . ?
C31 H31 0.9300 . ?
C31 C32 1.398(16) . ?
C32 H32 0.9300 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C67 1.494(17) . ?
C33 O1 1.354(16) . ?
C34 H34 0.9800 . ?
C34 C35 1.56(4) . ?
C34 C38 1.59(4) . ?
C34 O3 1.48(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.46(3) . ?
C36 C39 1.518(10) . ?
C36 C40 1.521(10) . ?
C36 N3 1.51(4) . ?
C37 C38 1.37(3) . ?
C37 C41 1.518(10) . ?
C37 C42 1.73(4) . ?
C37 N3 1.42(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.52(2) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.495(18) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.41(2) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.519(9) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.522(9) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.510(10) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.511(9) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.527(9) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.520(9) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.523(9) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.508(10) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.508(10) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 O2 1.18(2) . ?
C67 O3 1.39(3) . ?
F5 B2 1.373(17) . ?
F2 B1 1.40(2) . ?
F1 B1 1.40(2) . ?
O4 N3 1.27(2) . ?
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 0.000 0.000 0.000 29.2 0.0 ?
2 0.000 0.000 0.500 462.9 63.0 ?
3 0.500 0.500 0.000 315.4 28.6 ?
