#------------------------------------------------------------------------------
#$Date: 2023-06-05 06:45:52 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284200 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/15/7131557.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_7131557
loop_
_publ_author_name
'Wehmeyer, Frerk-Ulfert'
'Langer, Robert'
_publ_section_title
;
 A hampered oxidative addition of pre-coordinated pincer ligands can
 favour alternative pathways of activation.
;
_journal_issue                   40
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6004
_journal_page_last               6007
_journal_paper_doi               10.1039/d3cc00874f
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety
'C50 H45 B Cl P4 Pt, F6 P, C4 H10 O, 0.75(C4 H8 O)'
_chemical_formula_sum            'C57 H61 B Cl F6 O1.75 P5 Pt'
_chemical_formula_weight         1284.25
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-02-22 deposited with the CCDC.	2023-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.859(5)
_cell_length_b                   23.456(5)
_cell_length_c                   20.743(4)
_cell_measurement_reflns_used    29.50
_cell_measurement_temperature    170
_cell_measurement_theta_max      29.50
_cell_measurement_theta_min      1.73
_cell_volume                     11609(4)
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE & Cie, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE & Cie, 2016)'
_computing_data_reduction        'X-Area 1.90 (STOE & Cie, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            69616
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.564
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    2.660
_exptl_absorpt_correction_T_max  0.9734
_exptl_absorpt_correction_T_min  0.9317
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-RED32 1.57 (STOE & Cie, 2011)'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       plate
_exptl_crystal_F_000             5168
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.629
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         11412
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0510
_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)+(0.0742P)²+0.7214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1424
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7092
_reflns_number_total             11412
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00874f18.cif
_cod_data_source_block           frerk1
_cod_depositor_comments
'Adding full bibliography for 7131557--7131558.cif.'
_cod_database_code               7131557
_shelx_shelxl_version_number     2018/3
_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   0.618
_shelx_estimated_absorpt_t_min   0.416
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1S-C2S = C1S-O1S
 1.44 with sigma of 0.02
 C2S-C3S = C4S-O1S
 1.53 with sigma of 0.02
 C3S-C4S
 1.54 with sigma of 0.02
 C7S-C6S
 1.54 with sigma of 0.02
 O2S-C8S = O2S-C5S
 1.44 with sigma of 0.02
 C8S-C7S = C6S-C5S
 1.53 with sigma of 0.02
 C1S-C3S = C1S-C4S = C2S-C4S = C3S-O1S
 2.38 with sigma of 0.04
 O2S-C7S = O2S-C6S = C8S-C6S = C7S-C5S
 2.38 with sigma of 0.04
 C1S-C3S \\sim C1S-C4S
 with sigma of 0.04
 C2S-C3S \\sim C3S-C4S \\sim C4S-O1S
 with sigma of 0.02
 C1S-C2S \\sim C1S-O1S
 with sigma of 0.02
 C3S-O1S \\sim C2S-C4S
 with sigma of 0.04
 O2S-C8S \\sim O2S-C5S
 with sigma of 0.02
 C7S-C5S \\sim C8S-C6S
 with sigma of 0.04
 C8S-C7S \\sim C7S-C6S \\sim C6S-C5S
 with sigma of 0.02
 O2S-C7S \\sim O2S-C6S
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C1S \\sim C2S \\sim C3S \\sim C4S \\sim O1S: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O2S \\sim C8S \\sim C7S \\sim C6S \\sim C5S: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C46A) = Uanis(C47A) = Uanis(C48A) = Uanis(C43A) = Uanis(C44A) =
Uanis(C45A)
4. Rigid body (RIGU) restrains
 C1S, C2S, C3S, C4S, O1S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2S, C8S, C7S, C6S, C5S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C1S(0.5) H1Sa(0.5) H1Sb(0.5) C2S(0.5) H2Sa(0.5) H2Sb(0.5) C3S(0.5)
 H3Sa(0.5) H3Sb(0.5) C4S(0.5) H4Sa(0.5) H4Sb(0.5) O1S(0.5) O2S(0.25) C8S(0.25)
 H8Sa(0.25) H8Sb(0.25) C7S(0.25) H7Sa(0.25) H7Sb(0.25) C6S(0.25) H6Sa(0.25)
 H6Sb(0.25) C5S(0.25) H5Sa(0.25) H5Sb(0.25)
6.a Ternary CH refined with riding coordinates:
 B1(H1)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C2(H2a,H2b), C11S(H11b,H11c), C10S(H10b,H10c), C1S(H1Sa,H1Sb),
 C2S(H2Sa,H2Sb), C3S(H3Sa,H3Sb), C4S(H4Sa,H4Sb), C8S(H8Sa,H8Sb), C7S(H7Sa,H7Sb),
  C6S(H6Sa,H6Sb), C5S(H5Sa,H5Sb)
6.c Aromatic/amide H refined with riding coordinates:
 C42A(H42A), C6A(H6A), C18A(H18A), C26A(H26A), C14A(H14A), C36A(H36A),
 C2A(H2Aa), C12A(H12A), C44A(H44A), C45A(H45A), C46A(H46A), C47A(H47A),
 C48A(H48A), C4A(H4A), C32A(H32A), C38A(H38A), C35A(H35A), C17A(H17A),
 C11A(H11A), C34A(H34A), C24A(H24A), C27A(H27A), C40A(H40A), C3A(H3Aa),
 C15A(H15A), C5A(H5A), C33A(H33A), C10A(H10A), C41A(H41A), C39A(H39A), C8A(H8A),
  C20A(H20A), C22A(H22A), C16A(H16A), C9A(H9A), C23A(H23A), C21A(H21A),
 C29A(H29A), C28A(H28A), C30A(H30A)
6.d Fitted hexagon refined as free rotating group:
 C43A(C44A,C45A,C46A,C47A,C48A)
6.e Idealised Me refined as rotating group:
 C9S(H9Sa,H9Sb,H9Sc), C12S(H12b,H12c,H12d)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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 0.24557(2) 0.36405(2) 0.77079(2) 0.04898(10) Uani 1 1 d . . . . .
Cl1 Cl 0.20418(9) 0.39607(7) 0.87211(8) 0.0630(5) Uani 1 1 d . . . . .
P1 P 0.22608(8) 0.26989(7) 0.78940(8) 0.0491(4) Uani 1 1 d . . . . .
P2 P 0.31451(8) 0.26730(7) 0.69227(7) 0.0496(4) Uani 1 1 d . . . . .
P3 P 0.30778(8) 0.39757(8) 0.62859(8) 0.0528(4) Uani 1 1 d . . . . .
P4 P 0.27910(9) 0.45343(8) 0.75153(8) 0.0570(5) Uani 1 1 d . . . . .
P5 P 0.37590(12) 0.62102(10) 0.58915(11) 0.0760(6) Uani 1 1 d . . . . .
F1 F 0.3969(3) 0.6437(3) 0.5220(3) 0.1009(17) Uani 1 1 d . . . . .
F2 F 0.4323(3) 0.6385(3) 0.6227(3) 0.118(2) Uani 1 1 d . . . . .
F6 F 0.3976(4) 0.5589(3) 0.5731(3) 0.134(3) Uani 1 1 d . . . . .
F3 F 0.3488(3) 0.6809(2) 0.6066(3) 0.1016(17) Uani 1 1 d . . . . .
C13A C 0.3402(3) 0.2281(3) 0.6229(3) 0.0527(16) Uani 1 1 d . . . . .
F5 F 0.3182(3) 0.6046(3) 0.5562(3) 0.127(2) Uani 1 1 d . . . . .
C3 C 0.2566(3) 0.2260(3) 0.7254(3) 0.0567(16) Uani 1 1 d . . . . .
H3A H 0.270341 0.189342 0.743159 0.068 Uiso 1 1 calc R U . . .
H3B H 0.228395 0.217816 0.691666 0.068 Uiso 1 1 calc R U . . .
C37A C 0.3201(4) 0.4829(3) 0.8168(3) 0.0626(19) Uani 1 1 d . . . . .
C2 C 0.3298(4) 0.4521(3) 0.6853(3) 0.064(2) Uani 1 1 d . . . . .
H2A H 0.331117 0.489719 0.663699 0.076 Uiso 1 1 calc R U . . .
H2B H 0.367722 0.443269 0.701986 0.076 Uiso 1 1 calc R U . . .
F4 F 0.3553(4) 0.5975(3) 0.6570(3) 0.127(2) Uani 1 1 d . . . . .
C7A C 0.1540(3) 0.2471(3) 0.7959(3) 0.0553(17) Uani 1 1 d . . . . .
C42A C 0.3430(3) 0.4469(3) 0.8632(3) 0.0632(19) Uani 1 1 d . . . . .
H42A H 0.335729 0.407096 0.861289 0.076 Uiso 1 1 calc R U . . .
C31A C 0.2571(3) 0.4324(3) 0.5774(3) 0.0541(17) Uani 1 1 d . . . . .
C19A C 0.3701(3) 0.2676(3) 0.7514(3) 0.0552(16) Uani 1 1 d . . . . .
C25A C 0.3661(3) 0.3781(3) 0.5771(3) 0.0596(19) Uani 1 1 d . . . . .
C6A C 0.2522(3) 0.1825(3) 0.8750(3) 0.0609(18) Uani 1 1 d . . . . .
H6A H 0.230932 0.159142 0.846639 0.073 Uiso 1 1 calc R U . . .
C18A C 0.3965(3) 0.2156(4) 0.6161(4) 0.066(2) Uani 1 1 d . . . . .
H18A H 0.422590 0.227116 0.648226 0.079 Uiso 1 1 calc R U . . .
C1A C 0.2576(3) 0.2405(3) 0.8621(3) 0.0536(16) Uani 1 1 d . . . . .
C26A C 0.3545(4) 0.3436(3) 0.5254(3) 0.0618(18) Uani 1 1 d . . . . .
H26A H 0.317058 0.331481 0.517603 0.074 Uiso 1 1 calc R U . . .
C14A C 0.3021(4) 0.2117(3) 0.5753(3) 0.0616(19) Uani 1 1 d . . . . .
H14A H 0.263462 0.220681 0.579405 0.074 Uiso 1 1 calc R U . . .
C36A C 0.2007(4) 0.4238(3) 0.5848(3) 0.0640(19) Uani 1 1 d . . . . .
H36A H 0.187931 0.396595 0.615371 0.077 Uiso 1 1 calc R U . . .
C2A C 0.2888(3) 0.2741(3) 0.9032(3) 0.0609(18) Uani 1 1 d . . . . .
H2AA H 0.293710 0.313514 0.894119 0.073 Uiso 1 1 calc R U . . .
C12A C 0.1324(3) 0.2000(3) 0.7660(4) 0.0631(18) Uani 1 1 d . . . . .
H12A H 0.155213 0.178396 0.737520 0.076 Uiso 1 1 calc R U . . .
C43A C 0.2268(3) 0.5080(3) 0.7330(4) 0.1185(17) Uani 1 1 d G . . . .
C44A C 0.2279(3) 0.5400(3) 0.6766(4) 0.1185(17) Uani 1 1 d G . . . .
H44A H 0.258110 0.535842 0.647133 0.142 Uiso 1 1 calc R U . . .
C45A C 0.1848(4) 0.5781(3) 0.6634(3) 0.1185(17) Uani 1 1 d G . . . .
H45A H 0.185539 0.599990 0.624858 0.142 Uiso 1 1 calc R U . . .
C46A C 0.1406(3) 0.5842(3) 0.7065(4) 0.1185(17) Uani 1 1 d G . . . .
H46A H 0.111169 0.610234 0.697483 0.142 Uiso 1 1 calc R U . . .
C47A C 0.1396(3) 0.5522(3) 0.7629(4) 0.1185(17) Uani 1 1 d G . . . .
H47A H 0.109371 0.556328 0.792382 0.142 Uiso 1 1 calc R U . . .
C48A C 0.1827(4) 0.5141(3) 0.7761(3) 0.1185(17) Uani 1 1 d G . . . .
H48A H 0.181942 0.492179 0.814658 0.142 Uiso 1 1 calc R U . . .
C4A C 0.3079(4) 0.1928(4) 0.9693(4) 0.076(2) Uani 1 1 d . . . . .
H4A H 0.325699 0.176572 1.005940 0.092 Uiso 1 1 calc R U . . .
C32A C 0.2760(4) 0.4722(3) 0.5325(3) 0.0615(19) Uani 1 1 d . . . . .
H32A H 0.315028 0.478376 0.527202 0.074 Uiso 1 1 calc R U . . .
C38A C 0.3318(5) 0.5406(3) 0.8200(4) 0.084(3) Uani 1 1 d . . . . .
H38A H 0.317223 0.565371 0.787886 0.100 Uiso 1 1 calc R U . . .
C35A C 0.1616(4) 0.4540(4) 0.5485(4) 0.079(2) Uani 1 1 d . . . . .
H35A H 0.122508 0.447908 0.553729 0.095 Uiso 1 1 calc R U . . .
C17A C 0.4148(4) 0.1859(4) 0.5619(4) 0.078(2) Uani 1 1 d . . . . .
H17A H 0.453433 0.177235 0.557058 0.094 Uiso 1 1 calc R U . . .
C11A C 0.0773(4) 0.1837(4) 0.7772(4) 0.074(2) Uani 1 1 d . . . . .
H11A H 0.062760 0.150961 0.756150 0.089 Uiso 1 1 calc R U . . .
C34A C 0.1822(5) 0.4938(4) 0.5039(4) 0.082(3) Uani 1 1 d . . . . .
H34A H 0.156605 0.515230 0.478553 0.099 Uiso 1 1 calc R U . . .
C24A C 0.3984(4) 0.3174(4) 0.7643(4) 0.081(2) Uani 1 1 d . . . . .
H24A H 0.390314 0.350981 0.740433 0.097 Uiso 1 1 calc R U . . .
C27A C 0.3976(4) 0.3261(4) 0.4842(4) 0.078(2) Uani 1 1 d . . . . .
H27A H 0.389638 0.302286 0.448221 0.094 Uiso 1 1 calc R U . . .
O3S O 0.4300(4) 0.8533(4) 0.6300(5) 0.126(3) Uani 1 1 d . . . . .
C40A C 0.3866(4) 0.5256(4) 0.9151(4) 0.081(3) Uani 1 1 d . . . . .
H40A H 0.409242 0.540267 0.948955 0.097 Uiso 1 1 calc R U . . .
C3A C 0.3131(4) 0.2505(4) 0.9578(4) 0.071(2) Uani 1 1 d . . . . .
H3AA H 0.333192 0.273983 0.987167 0.085 Uiso 1 1 calc R U . . .
C15A C 0.3217(4) 0.1819(3) 0.5218(3) 0.070(2) Uani 1 1 d . . . . .
H15A H 0.296148 0.170371 0.489197 0.084 Uiso 1 1 calc R U . . .
C5A C 0.2772(4) 0.1584(4) 0.9285(4) 0.073(2) Uani 1 1 d . . . . .
H5A H 0.273443 0.118756 0.937021 0.088 Uiso 1 1 calc R U . . .
B1 B 0.2729(4) 0.3368(3) 0.6781(3) 0.0485(17) Uani 1 1 d . . . . .
H1 H 0.238352 0.325699 0.653926 0.058 Uiso 1 1 calc R U . . .
C33A C 0.2385(5) 0.5023(3) 0.4961(4) 0.078(3) Uani 1 1 d . . . . .
H33A H 0.251573 0.529166 0.465354 0.094 Uiso 1 1 calc R U . . .
C10A C 0.0436(4) 0.2143(4) 0.8182(4) 0.077(2) Uani 1 1 d . . . . .
H10A H 0.006491 0.201847 0.827319 0.092 Uiso 1 1 calc R U . . .
C41A C 0.3762(4) 0.4687(4) 0.9121(4) 0.073(2) Uani 1 1 d . . . . .
H41A H 0.391839 0.443868 0.943482 0.088 Uiso 1 1 calc R U . . .
C39A C 0.3643(5) 0.5629(4) 0.8691(4) 0.091(3) Uani 1 1 d . . . . .
H39A H 0.371416 0.602745 0.871563 0.109 Uiso 1 1 calc R U . . .
C8A C 0.1192(3) 0.2791(4) 0.8360(4) 0.073(2) Uani 1 1 d . . . . .
H8A H 0.133301 0.312249 0.856599 0.088 Uiso 1 1 calc R U . . .
C20A C 0.3831(4) 0.2199(4) 0.7854(4) 0.073(2) Uani 1 1 d . . . . .
H20A H 0.364018 0.185048 0.777296 0.087 Uiso 1 1 calc R U . . .
C22A C 0.4528(4) 0.2709(5) 0.8449(5) 0.089(3) Uani 1 1 d . . . . .
H22A H 0.482031 0.271409 0.876041 0.106 Uiso 1 1 calc R U . . .
C16A C 0.3775(4) 0.1692(4) 0.5158(4) 0.076(2) Uani 1 1 d . . . . .
H16A H 0.390373 0.148614 0.479285 0.091 Uiso 1 1 calc R U . . .
C9A C 0.0642(4) 0.2627(5) 0.8457(4) 0.093(3) Uani 1 1 d . . . . .
H9A H 0.040503 0.285521 0.871936 0.112 Uiso 1 1 calc R U . . .
C23A C 0.4390(5) 0.3184(4) 0.8128(6) 0.103(3) Uani 1 1 d . . . . .
H23A H 0.457174 0.353296 0.823123 0.124 Uiso 1 1 calc R U . . .
C21A C 0.4250(4) 0.2228(5) 0.8326(4) 0.088(3) Uani 1 1 d . . . . .
H21A H 0.433822 0.189481 0.856515 0.106 Uiso 1 1 calc R U . . .
C29A C 0.4631(4) 0.3800(5) 0.5469(5) 0.102(4) Uani 1 1 d . . . . .
H29A H 0.500042 0.393787 0.553653 0.122 Uiso 1 1 calc R U . . .
C28A C 0.4519(4) 0.3438(4) 0.4963(5) 0.084(3) Uani 1 1 d . . . . .
H28A H 0.481635 0.330880 0.469506 0.101 Uiso 1 1 calc R U . . .
C30A C 0.4200(4) 0.3963(5) 0.5883(4) 0.092(3) Uani 1 1 d . . . . .
H30A H 0.427863 0.419995 0.624316 0.111 Uiso 1 1 calc R U . . .
C11S C 0.4118(6) 0.8492(9) 0.6914(7) 0.155(7) Uani 1 1 d . . . . .
H11B H 0.434008 0.820235 0.714845 0.186 Uiso 1 1 calc R U . . .
H11C H 0.372001 0.837277 0.691884 0.186 Uiso 1 1 calc R U . . .
C10S C 0.4191(6) 0.7999(6) 0.5987(8) 0.133(5) Uani 1 1 d . . . . .
H10B H 0.378227 0.794220 0.593304 0.159 Uiso 1 1 calc R U . . .
H10C H 0.434256 0.767964 0.624524 0.159 Uiso 1 1 calc R U . . .
C9S C 0.4474(7) 0.8025(9) 0.5342(8) 0.180(8) Uani 1 1 d . . . . .
H9SA H 0.426608 0.828285 0.505724 0.270 Uiso 1 1 calc R U . . .
H9SB H 0.448362 0.764280 0.515093 0.270 Uiso 1 1 calc R U . . .
H9SC H 0.485798 0.816607 0.539526 0.270 Uiso 1 1 calc R U . . .
C12S C 0.4179(10) 0.9061(11) 0.7236(11) 0.223(11) Uani 1 1 d . . . . .
H12B H 0.409597 0.936391 0.692531 0.334 Uiso 1 1 calc R U . . .
H12C H 0.456332 0.910423 0.739439 0.334 Uiso 1 1 calc R U . . .
H12D H 0.391679 0.908523 0.759869 0.334 Uiso 1 1 calc R U . . .
C1S C 0.5092(14) 0.4642(9) 0.7172(10) 0.118(8) Uani 0.5 1 d D U P A -1
H1SA H 0.484042 0.434304 0.700119 0.142 Uiso 0.5 1 calc R U P A -1
H1SB H 0.541533 0.468149 0.687559 0.142 Uiso 0.5 1 calc R U P A -1
C2S C 0.4799(14) 0.5173(10) 0.7220(11) 0.139(9) Uani 0.5 1 d D U P A -1
H2SA H 0.438973 0.510667 0.718729 0.167 Uiso 0.5 1 calc R U P A -1
H2SB H 0.491269 0.542919 0.686416 0.167 Uiso 0.5 1 calc R U P A -1
C3S C 0.4937(14) 0.5438(7) 0.7854(10) 0.124(8) Uani 0.5 1 d D U P A -1
H3SA H 0.460382 0.562882 0.803966 0.149 Uiso 0.5 1 calc R U P A -1
H3SB H 0.524144 0.572110 0.780671 0.149 Uiso 0.5 1 calc R U P A -1
C4S C 0.5121(12) 0.4944(7) 0.8273(7) 0.116(7) Uani 0.5 1 d D U P A -1
H4SA H 0.544554 0.505237 0.854458 0.139 Uiso 0.5 1 calc R U P A -1
H4SB H 0.481204 0.481335 0.855432 0.139 Uiso 0.5 1 calc R U P A -1
O1S O 0.5281(7) 0.4492(5) 0.7794(7) 0.094(4) Uani 0.5 1 d D U P A -1
O2S O 0.0655(16) 0.5572(12) 0.9227(19) 0.152(11) Uani 0.25 1 d D U P . .
C8S C 0.059(2) 0.4962(13) 0.925(3) 0.164(14) Uani 0.25 1 d D U P . .
H8SA H 0.037592 0.484467 0.963809 0.196 Uiso 0.25 1 calc R U P . .
H8SB H 0.096329 0.477023 0.926272 0.196 Uiso 0.25 1 calc R U P . .
C7S C 0.028(2) 0.4825(14) 0.864(3) 0.168(14) Uani 0.25 1 d D U P . .
H7SA H 0.006844 0.446390 0.867908 0.201 Uiso 0.25 1 calc R U P . .
H7SB H 0.053689 0.480191 0.826642 0.201 Uiso 0.25 1 calc R U P . .
C6S C -0.0109(17) 0.5337(16) 0.859(3) 0.150(13) Uani 0.25 1 d D U P . .
H6SA H -0.025541 0.538401 0.814852 0.180 Uiso 0.25 1 calc R U P . .
H6SB H -0.042725 0.530468 0.889608 0.180 Uiso 0.25 1 calc R U P . .
C5S C 0.0278(16) 0.5822(12) 0.878(2) 0.107(10) Uani 0.25 1 d D U P . .
H5SA H 0.048165 0.596795 0.839375 0.128 Uiso 0.25 1 calc R U P . .
H5SB H 0.006601 0.613920 0.897484 0.128 Uiso 0.25 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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
P1 Pt1 Cl1 93.98(6) . . ?
P4 Pt1 Cl1 90.57(6) . . ?
P4 Pt1 P1 171.13(7) . . ?
B1 Pt1 Cl1 173.9(2) . . ?
B1 Pt1 P1 85.71(19) . . ?
B1 Pt1 P4 90.57(19) . . ?
C3 P1 Pt1 109.9(2) . . ?
C7A P1 Pt1 119.4(2) . . ?
C7A P1 C3 105.5(3) . . ?
C7A P1 C1A 102.7(3) . . ?
C1A P1 Pt1 114.9(2) . . ?
C1A P1 C3 102.9(3) . . ?
C13A P2 C3 106.6(3) . . ?
C13A P2 B1 118.8(3) . . ?
C3 P2 B1 96.7(3) . . ?
C19A P2 C13A 107.0(3) . . ?
C19A P2 C3 107.6(3) . . ?
C19A P2 B1 118.5(3) . . ?
C2 P3 B1 107.3(3) . . ?
C31A P3 C2 104.8(3) . . ?
C31A P3 C25A 106.3(3) . . ?
C31A P3 B1 110.9(4) . . ?
C25A P3 C2 109.7(4) . . ?
C25A P3 B1 117.1(3) . . ?
C37A P4 Pt1 114.2(2) . . ?
C37A P4 C2 102.2(4) . . ?
C37A P4 C43A 105.0(4) . . ?
C2 P4 Pt1 110.3(2) . . ?
C43A P4 Pt1 116.2(3) . . ?
C43A P4 C2 107.8(4) . . ?
F1 P5 F6 91.1(4) . . ?
F1 P5 F3 91.9(3) . . ?
F1 P5 F5 88.7(4) . . ?
F1 P5 F4 179.2(5) . . ?
F2 P5 F1 91.8(4) . . ?
F2 P5 F6 93.1(4) . . ?
F2 P5 F3 90.9(4) . . ?
F2 P5 F5 178.5(4) . . ?
F2 P5 F4 87.9(4) . . ?
F6 P5 F3 174.9(5) . . ?
F6 P5 F5 88.3(4) . . ?
F6 P5 F4 88.2(4) . . ?
F3 P5 F4 88.8(4) . . ?
F5 P5 F3 87.7(4) . . ?
F5 P5 F4 91.6(4) . . ?
C18A C13A P2 121.1(5) . . ?
C18A C13A C14A 120.2(7) . . ?
C14A C13A P2 118.7(6) . . ?
P1 C3 H3A 110.5 . . ?
P1 C3 H3B 110.5 . . ?
P2 C3 P1 106.0(4) . . ?
P2 C3 H3A 110.5 . . ?
P2 C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
C42A C37A P4 119.8(5) . . ?
C38A C37A P4 121.3(6) . . ?
C38A C37A C42A 118.8(7) . . ?
P3 C2 P4 107.8(4) . . ?
P3 C2 H2A 110.1 . . ?
P3 C2 H2B 110.1 . . ?
P4 C2 H2A 110.1 . . ?
P4 C2 H2B 110.1 . . ?
H2A C2 H2B 108.5 . . ?
C12A C7A P1 124.3(6) . . ?
C12A C7A C8A 118.7(7) . . ?
C8A C7A P1 117.0(6) . . ?
C37A C42A H42A 119.8 . . ?
C41A C42A C37A 120.4(7) . . ?
C41A C42A H42A 119.8 . . ?
C36A C31A P3 121.7(5) . . ?
C36A C31A C32A 119.4(7) . . ?
C32A C31A P3 118.7(6) . . ?
C24A C19A P2 119.6(6) . . ?
C20A C19A P2 121.1(6) . . ?
C20A C19A C24A 119.2(7) . . ?
C26A C25A P3 117.0(6) . . ?
C26A C25A C30A 120.3(8) . . ?
C30A C25A P3 122.7(6) . . ?
C1A C6A H6A 119.5 . . ?
C5A C6A H6A 119.5 . . ?
C5A C6A C1A 120.9(7) . . ?
C13A C18A H18A 120.3 . . ?
C13A C18A C17A 119.5(8) . . ?
C17A C18A H18A 120.3 . . ?
C6A C1A P1 119.4(5) . . ?
C2A C1A P1 121.3(5) . . ?
C2A C1A C6A 119.3(6) . . ?
C25A C26A H26A 119.9 . . ?
C25A C26A C27A 120.1(8) . . ?
C27A C26A H26A 119.9 . . ?
C13A C14A H14A 120.5 . . ?
C15A C14A C13A 119.0(8) . . ?
C15A C14A H14A 120.5 . . ?
C31A C36A H36A 119.2 . . ?
C31A C36A C35A 121.5(7) . . ?
C35A C36A H36A 119.2 . . ?
C1A C2A H2AA 119.9 . . ?
C1A C2A C3A 120.1(7) . . ?
C3A C2A H2AA 119.9 . . ?
C7A C12A H12A 119.9 . . ?
C7A C12A C11A 120.2(8) . . ?
C11A C12A H12A 119.9 . . ?
C44A C43A P4 122.9(4) . . ?
C44A C43A C48A 120.0 . . ?
C48A C43A P4 117.0(4) . . ?
C43A C44A H44A 120.0 . . ?
C45A C44A C43A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C47A C46A C45A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C46A C47A C48A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C43A C48A H48A 120.0 . . ?
C47A C48A C43A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C3A C4A H4A 119.5 . . ?
C3A C4A C5A 121.1(7) . . ?
C5A C4A H4A 119.5 . . ?
C31A C32A H32A 119.9 . . ?
C33A C32A C31A 120.3(8) . . ?
C33A C32A H32A 119.9 . . ?
C37A C38A H38A 119.4 . . ?
C39A C38A C37A 121.2(8) . . ?
C39A C38A H38A 119.4 . . ?
C36A C35A H35A 121.3 . . ?
C36A C35A C34A 117.4(9) . . ?
C34A C35A H35A 121.3 . . ?
C18A C17A H17A 119.8 . . ?
C16A C17A C18A 120.4(9) . . ?
C16A C17A H17A 119.8 . . ?
C12A C11A H11A 119.5 . . ?
C10A C11A C12A 121.0(8) . . ?
C10A C11A H11A 119.5 . . ?
C35A C34A H34A 119.4 . . ?
C33A C34A C35A 121.3(8) . . ?
C33A C34A H34A 119.4 . . ?
C19A C24A H24A 120.2 . . ?
C19A C24A C23A 119.6(9) . . ?
C23A C24A H24A 120.2 . . ?
C26A C27A H27A 120.3 . . ?
C28A C27A C26A 119.3(9) . . ?
C28A C27A H27A 120.3 . . ?
C11S O3S C10S 107.9(13) . . ?
C41A C40A H40A 119.5 . . ?
C41A C40A C39A 120.9(8) . . ?
C39A C40A H40A 119.5 . . ?
C2A C3A H3AA 120.2 . . ?
C4A C3A C2A 119.7(7) . . ?
C4A C3A H3AA 120.2 . . ?
C14A C15A H15A 119.8 . . ?
C16A C15A C14A 120.5(8) . . ?
C16A C15A H15A 119.8 . . ?
C6A C5A H5A 120.6 . . ?
C4A C5A C6A 118.8(8) . . ?
C4A C5A H5A 120.6 . . ?
Pt1 B1 H1 106.2 . . ?
P2 B1 Pt1 105.9(3) . . ?
P2 B1 P3 118.6(4) . . ?
P2 B1 H1 106.2 . . ?
P3 B1 Pt1 112.9(3) . . ?
P3 B1 H1 106.2 . . ?
C32A C33A H33A 119.9 . . ?
C34A C33A C32A 120.1(8) . . ?
C34A C33A H33A 119.9 . . ?
C11A C10A H10A 120.6 . . ?
C9A C10A C11A 118.8(8) . . ?
C9A C10A H10A 120.6 . . ?
C42A C41A H41A 120.0 . . ?
C40A C41A C42A 120.1(8) . . ?
C40A C41A H41A 120.0 . . ?
C38A C39A C40A 118.5(8) . . ?
C38A C39A H39A 120.7 . . ?
C40A C39A H39A 120.7 . . ?
C7A C8A H8A 119.9 . . ?
C9A C8A C7A 120.3(8) . . ?
C9A C8A H8A 119.9 . . ?
C19A C20A H20A 120.5 . . ?
C19A C20A C21A 119.0(9) . . ?
C21A C20A H20A 120.5 . . ?
C23A C22A H22A 120.5 . . ?
C21A C22A H22A 120.5 . . ?
C21A C22A C23A 119.0(9) . . ?
C17A C16A C15A 120.5(7) . . ?
C17A C16A H16A 119.7 . . ?
C15A C16A H16A 119.7 . . ?
C10A C9A C8A 120.9(9) . . ?
C10A C9A H9A 119.6 . . ?
C8A C9A H9A 119.6 . . ?
C24A C23A H23A 119.5 . . ?
C22A C23A C24A 121.0(9) . . ?
C22A C23A H23A 119.5 . . ?
C20A C21A H21A 118.9 . . ?
C22A C21A C20A 122.1(9) . . ?
C22A C21A H21A 118.9 . . ?
C28A C29A H29A 120.1 . . ?
C28A C29A C30A 119.8(9) . . ?
C30A C29A H29A 120.1 . . ?
C27A C28A H28A 119.9 . . ?
C29A C28A C27A 120.3(9) . . ?
C29A C28A H28A 119.9 . . ?
C25A C30A C29A 120.1(9) . . ?
C25A C30A H30A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
O3S C11S H11B 109.9 . . ?
O3S C11S H11C 109.9 . . ?
O3S C11S C12S 109.1(16) . . ?
H11B C11S H11C 108.3 . . ?
C12S C11S H11B 109.9 . . ?
C12S C11S H11C 109.9 . . ?
O3S C10S H10B 110.4 . . ?
O3S C10S H10C 110.4 . . ?
O3S C10S C9S 106.7(14) . . ?
H10B C10S H10C 108.6 . . ?
C9S C10S H10B 110.4 . . ?
C9S C10S H10C 110.4 . . ?
C10S C9S H9SA 109.5 . . ?
C10S C9S H9SB 109.5 . . ?
C10S C9S H9SC 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
C11S C12S H12B 109.5 . . ?
C11S C12S H12C 109.5 . . ?
C11S C12S H12D 109.5 . . ?
H12B C12S H12C 109.5 . . ?
H12B C12S H12D 109.5 . . ?
H12C C12S H12D 109.5 . . ?
H1SA C1S H1SB 108.4 . . ?
C2S C1S H1SA 110.1 . . ?
C2S C1S H1SB 110.1 . . ?
O1S C1S H1SA 110.1 . . ?
O1S C1S H1SB 110.1 . . ?
O1S C1S C2S 108.1(15) . . ?
C1S C2S H2SA 110.0 . . ?
C1S C2S H2SB 110.0 . . ?
C1S C2S C3S 108.4(13) . . ?
H2SA C2S H2SB 108.4 . . ?
C3S C2S H2SA 110.0 . . ?
C3S C2S H2SB 110.0 . . ?
C2S C3S H3SA 110.8 . . ?
C2S C3S H3SB 110.8 . . ?
C2S C3S C4S 104.6(11) . . ?
H3SA C3S H3SB 108.9 . . ?
C4S C3S H3SA 110.8 . . ?
C4S C3S H3SB 110.8 . . ?
C3S C4S H4SA 111.0 . . ?
C3S C4S H4SB 111.0 . . ?
H4SA C4S H4SB 109.0 . . ?
O1S C4S C3S 103.6(10) . . ?
O1S C4S H4SA 111.0 . . ?
O1S C4S H4SB 111.0 . . ?
C1S O1S C4S 110.3(12) . . ?
C5S O2S C8S 112(2) . . ?
O2S C8S H8SA 111.1 . . ?
O2S C8S H8SB 111.1 . . ?
O2S C8S C7S 103.2(19) . . ?
H8SA C8S H8SB 109.1 . . ?
C7S C8S H8SA 111.1 . . ?
C7S C8S H8SB 111.1 . . ?
C8S C7S H7SA 111.6 . . ?
C8S C7S H7SB 111.6 . . ?
C8S C7S C6S 101.0(18) . . ?
H7SA C7S H7SB 109.4 . . ?
C6S C7S H7SA 111.6 . . ?
C6S C7S H7SB 111.6 . . ?
C7S C6S H6SA 111.4 . . ?
C7S C6S H6SB 111.4 . . ?
H6SA C6S H6SB 109.3 . . ?
C5S C6S C7S 101.7(17) . . ?
C5S C6S H6SA 111.4 . . ?
C5S C6S H6SB 111.4 . . ?
O2S C5S C6S 103.9(18) . . ?
O2S C5S H5SA 111.0 . . ?
O2S C5S H5SB 111.0 . . ?
C6S C5S H5SA 111.0 . . ?
C6S C5S H5SB 111.0 . . ?
H5SA C5S H5SB 109.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl1 2.4406(17) . ?
Pt1 P1 2.2898(18) . ?
Pt1 P4 2.2794(18) . ?
Pt1 B1 2.128(7) . ?
P1 C3 1.831(7) . ?
P1 C7A 1.805(8) . ?
P1 C1A 1.820(7) . ?
P2 C13A 1.814(7) . ?
P2 C3 1.823(7) . ?
P2 C19A 1.808(7) . ?
P2 B1 1.932(8) . ?
P3 C2 1.815(7) . ?
P3 C31A 1.805(7) . ?
P3 C25A 1.813(8) . ?
P3 B1 1.943(7) . ?
P4 C37A 1.808(8) . ?
P4 C2 1.832(8) . ?
P4 C43A 1.827(5) . ?
P5 F1 1.573(6) . ?
P5 F2 1.570(6) . ?
P5 F6 1.581(6) . ?
P5 F3 1.589(6) . ?
P5 F5 1.585(7) . ?
P5 F4 1.589(6) . ?
C13A C18A 1.383(11) . ?
C13A C14A 1.395(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C37A C42A 1.391(10) . ?
C37A C38A 1.384(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C7A C12A 1.367(10) . ?
C7A C8A 1.394(10) . ?
C42A H42A 0.9500 . ?
C42A C41A 1.386(11) . ?
C31A C36A 1.371(11) . ?
C31A C32A 1.391(9) . ?
C19A C24A 1.377(11) . ?
C19A C20A 1.358(11) . ?
C25A C26A 1.373(10) . ?
C25A C30A 1.374(12) . ?
C6A H6A 0.9500 . ?
C6A C1A 1.394(10) . ?
C6A C5A 1.381(10) . ?
C18A H18A 0.9500 . ?
C18A C17A 1.392(11) . ?
C1A C2A 1.380(10) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.399(11) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.391(10) . ?
C36A H36A 0.9500 . ?
C36A C35A 1.392(11) . ?
C2A H2AA 0.9500 . ?
C2A C3A 1.388(10) . ?
C12A H12A 0.9500 . ?
C12A C11A 1.389(11) . ?
C43A C44A 1.3900 . ?
C43A C48A 1.3900 . ?
C44A H44A 0.9500 . ?
C44A C45A 1.3900 . ?
C45A H45A 0.9500 . ?
C45A C46A 1.3900 . ?
C46A H46A 0.9500 . ?
C46A C47A 1.3900 . ?
C47A H47A 0.9500 . ?
C47A C48A 1.3900 . ?
C48A H48A 0.9500 . ?
C4A H4A 0.9500 . ?
C4A C3A 1.380(11) . ?
C4A C5A 1.381(12) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.368(12) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.384(12) . ?
C35A H35A 0.9500 . ?
C35A C34A 1.404(13) . ?
C17A H17A 0.9500 . ?
C17A C16A 1.363(12) . ?
C11A H11A 0.9500 . ?
C11A C10A 1.373(12) . ?
C34A H34A 0.9500 . ?
C34A C33A 1.366(13) . ?
C24A H24A 0.9500 . ?
C24A C23A 1.397(12) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.384(13) . ?
O3S C11S 1.348(15) . ?
O3S C10S 1.435(15) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.359(11) . ?
C40A C39A 1.400(13) . ?
C3A H3AA 0.9500 . ?
C15A H15A 0.9500 . ?
C15A C16A 1.371(12) . ?
C5A H5A 0.9500 . ?
B1 H1 1.0000 . ?
C33A H33A 0.9500 . ?
C10A H10A 0.9500 . ?
C10A C9A 1.364(13) . ?
C41A H41A 0.9500 . ?
C39A H39A 0.9500 . ?
C8A H8A 0.9500 . ?
C8A C9A 1.381(12) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.400(11) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.340(14) . ?
C22A C21A 1.334(14) . ?
C16A H16A 0.9500 . ?
C9A H9A 0.9500 . ?
C23A H23A 0.9500 . ?
C21A H21A 0.9500 . ?
C29A H29A 0.9500 . ?
C29A C28A 1.378(15) . ?
C29A C30A 1.392(14) . ?
C28A H28A 0.9500 . ?
C30A H30A 0.9500 . ?
C11S H11B 0.9900 . ?
C11S H11C 0.9900 . ?
C11S C12S 1.50(3) . ?
C10S H10B 0.9900 . ?
C10S H10C 0.9900 . ?
C10S C9S 1.50(2) . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
C12S H12D 0.9800 . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.431(14) . ?
C1S O1S 1.412(12) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.491(13) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.513(13) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S O1S 1.502(12) . ?
O2S C8S 1.439(16) . ?
O2S C5S 1.425(16) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C8S C7S 1.508(15) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C7S C6S 1.523(14) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C6S C5S 1.514(14) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 P1 C3 P2 24.2(4) . . . . ?
Pt1 P1 C7A C12A 134.3(5) . . . . ?
Pt1 P1 C7A C8A -47.9(6) . . . . ?
Pt1 P1 C1A C6A -174.8(5) . . . . ?
Pt1 P1 C1A C2A 2.5(7) . . . . ?
Pt1 P4 C37A C42A 19.4(7) . . . . ?
Pt1 P4 C37A C38A -164.0(7) . . . . ?
Pt1 P4 C2 P3 33.7(5) . . . . ?
Pt1 P4 C43A C44A -123.1(4) . . . . ?
Pt1 P4 C43A C48A 52.7(5) . . . . ?
P1 C7A C12A C11A 175.8(6) . . . . ?
P1 C7A C8A C9A -177.0(7) . . . . ?
P1 C1A C2A C3A -179.1(6) . . . . ?
P2 C13A C18A C17A -179.3(6) . . . . ?
P2 C13A C14A C15A 179.6(6) . . . . ?
P2 C19A C24A C23A 176.2(8) . . . . ?
P2 C19A C20A C21A -177.4(7) . . . . ?
P3 C31A C36A C35A 175.1(6) . . . . ?
P3 C31A C32A C33A -175.4(6) . . . . ?
P3 C25A C26A C27A -178.9(6) . . . . ?
P3 C25A C30A C29A -179.9(8) . . . . ?
P4 C37A C42A C41A 177.5(6) . . . . ?
P4 C37A C38A C39A -178.3(8) . . . . ?
P4 C43A C44A C45A 175.6(7) . . . . ?
P4 C43A C48A C47A -175.9(6) . . . . ?
C13A P2 C3 P1 -173.7(3) . . . . ?
C13A P2 C19A C24A 109.3(7) . . . . ?
C13A P2 C19A C20A -73.4(7) . . . . ?
C13A C18A C17A C16A -0.1(13) . . . . ?
C13A C14A C15A C16A -0.3(12) . . . . ?
C3 P1 C7A C12A 10.1(7) . . . . ?
C3 P1 C7A C8A -172.0(6) . . . . ?
C3 P1 C1A C6A -55.4(7) . . . . ?
C3 P1 C1A C2A 121.8(6) . . . . ?
C3 P2 C13A C18A -128.8(6) . . . . ?
C3 P2 C13A C14A 52.6(6) . . . . ?
C3 P2 C19A C24A -136.5(7) . . . . ?
C3 P2 C19A C20A 40.8(8) . . . . ?
C37A P4 C2 P3 155.5(4) . . . . ?
C37A P4 C43A C44A 109.7(5) . . . . ?
C37A P4 C43A C48A -74.6(5) . . . . ?
C37A C42A C41A C40A 0.2(13) . . . . ?
C37A C38A C39A C40A 1.6(16) . . . . ?
C2 P3 C31A C36A -102.8(6) . . . . ?
C2 P3 C31A C32A 72.5(6) . . . . ?
C2 P3 C25A C26A -170.7(6) . . . . ?
C2 P3 C25A C30A 9.7(9) . . . . ?
C2 P4 C37A C42A -99.7(7) . . . . ?
C2 P4 C37A C38A 76.8(8) . . . . ?
C2 P4 C43A C44A 1.3(6) . . . . ?
C2 P4 C43A C48A 177.0(5) . . . . ?
C7A P1 C3 P2 154.2(3) . . . . ?
C7A P1 C1A C6A 54.0(7) . . . . ?
C7A P1 C1A C2A -128.8(6) . . . . ?
C7A C12A C11A C10A 0.0(12) . . . . ?
C7A C8A C9A C10A 2.1(15) . . . . ?
C42A C37A C38A C39A -1.8(14) . . . . ?
C31A P3 C2 P4 84.6(4) . . . . ?
C31A P3 C25A C26A -57.9(6) . . . . ?
C31A P3 C25A C30A 122.5(8) . . . . ?
C31A C36A C35A C34A 0.0(12) . . . . ?
C31A C32A C33A C34A 0.4(13) . . . . ?
C19A P2 C13A C18A -14.0(7) . . . . ?
C19A P2 C13A C14A 167.5(6) . . . . ?
C19A P2 C3 P1 71.9(4) . . . . ?
C19A C24A C23A C22A 3.2(17) . . . . ?
C19A C20A C21A C22A -0.4(15) . . . . ?
C25A P3 C2 P4 -161.7(4) . . . . ?
C25A P3 C31A C36A 141.1(6) . . . . ?
C25A P3 C31A C32A -43.7(6) . . . . ?
C25A C26A C27A C28A 0.3(12) . . . . ?
C6A C1A C2A C3A -1.9(11) . . . . ?
C18A C13A C14A C15A 1.0(11) . . . . ?
C18A C17A C16A C15A 0.7(14) . . . . ?
C1A P1 C3 P2 -98.5(4) . . . . ?
C1A P1 C7A C12A -97.3(6) . . . . ?
C1A P1 C7A C8A 80.6(6) . . . . ?
C1A C6A C5A C4A 0.1(13) . . . . ?
C1A C2A C3A C4A 2.8(13) . . . . ?
C26A C25A C30A C29A 0.5(15) . . . . ?
C26A C27A C28A C29A -2.5(13) . . . . ?
C14A C13A C18A C17A -0.8(12) . . . . ?
C14A C15A C16A C17A -0.5(13) . . . . ?
C36A C31A C32A C33A -0.1(11) . . . . ?
C36A C35A C34A C33A 0.4(14) . . . . ?
C12A C7A C8A C9A 1.0(12) . . . . ?
C12A C11A C10A C9A 3.1(13) . . . . ?
C43A P4 C37A C42A 147.9(7) . . . . ?
C43A P4 C37A C38A -35.6(8) . . . . ?
C43A P4 C2 P3 -94.2(5) . . . . ?
C43A C44A C45A C46A 0.0 . . . . ?
C44A C43A C48A C47A 0.0 . . . . ?
C44A C45A C46A C47A 0.0 . . . . ?
C45A C46A C47A C48A 0.0 . . . . ?
C46A C47A C48A C43A 0.0 . . . . ?
C48A C43A C44A C45A 0.0 . . . . ?
C32A C31A C36A C35A -0.1(11) . . . . ?
C38A C37A C42A C41A 0.9(13) . . . . ?
C35A C34A C33A C32A -0.6(14) . . . . ?
C11A C10A C9A C8A -4.1(15) . . . . ?
C24A C19A C20A C21A -0.1(13) . . . . ?
C3A C4A C5A C6A 0.8(14) . . . . ?
C5A C6A C1A P1 177.7(6) . . . . ?
C5A C6A C1A C2A 0.4(11) . . . . ?
C5A C4A C3A C2A -2.3(14) . . . . ?
B1 P2 C13A C18A 123.5(6) . . . . ?
B1 P2 C13A C14A -55.0(7) . . . . ?
B1 P2 C3 P1 -50.9(4) . . . . ?
B1 P2 C19A C24A -28.3(8) . . . . ?
B1 P2 C19A C20A 149.0(7) . . . . ?
B1 P3 C2 P4 -33.4(5) . . . . ?
B1 P3 C31A C36A 12.8(7) . . . . ?
B1 P3 C31A C32A -172.0(5) . . . . ?
B1 P3 C25A C26A 66.7(7) . . . . ?
B1 P3 C25A C30A -112.9(8) . . . . ?
C41A C40A C39A C38A -0.5(16) . . . . ?
C39A C40A C41A C42A -0.4(15) . . . . ?
C8A C7A C12A C11A -2.0(11) . . . . ?
C20A C19A C24A C23A -1.2(14) . . . . ?
C23A C22A C21A C20A 2.4(17) . . . . ?
C21A C22A C23A C24A -3.7(18) . . . . ?
C28A C29A C30A C25A -2.6(16) . . . . ?
C30A C25A C26A C27A 0.7(12) . . . . ?
C30A C29A C28A C27A 3.6(15) . . . . ?
C11S O3S C10S C9S -171.6(12) . . . . ?
C10S O3S C11S C12S -174.9(14) . . . . ?
C1S C2S C3S C4S -23(4) . . . . ?
C2S C1S O1S C4S -2(4) . . . . ?
C2S C3S C4S O1S 21(3) . . . . ?
C3S C4S O1S C1S -12(3) . . . . ?
O1S C1S C2S C3S 15(4) . . . . ?
O2S C8S C7S C6S -37(5) . . . . ?
C8S O2S C5S C6S 10(5) . . . . ?
C8S C7S C6S C5S 42(5) . . . . ?
C7S C6S C5S O2S -32(5) . . . . ?
C5S O2S C8S C7S 17(5) . . . . ?
