#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:15:27 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263670 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/02/1560224.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_1560224
loop_
_publ_author_name
'Wagner, Hannah K.'
'Wadepohl, Hubert'
'Ballmann, Joachim'
_publ_section_title
;
 A 2,2′-diphosphinotolane as a versatile precursor for the
 synthesis of P-ylidic mesoionic carbenes via reversible C--P bond
 formation
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3693
_journal_page_last               3701
_journal_paper_doi               10.1039/D0SC06128J
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C45 H60 Cl N O2 P2 Pt'
_chemical_formula_weight         939.42
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                ba_hw13
_audit_creation_date             2019-04-08
_audit_creation_method
;
encif (version 1.112)

encifer (version_id = 270009.64)

Olex2 1.3
(compiled 2020.01.31 svn.r88ba2a3 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-10-08 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.9474(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.17660(19)
_cell_length_b                   11.59885(8)
_cell_length_c                   21.4296(2)
_cell_measurement_reflns_used    57822
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      33.9190
_cell_measurement_theta_min      2.4710
_cell_volume                     4096.41(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_publication_material
'encif (Wadepohl, 2009-19); encifer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR2019 (Giacovazzo et al., 2019)'
_diffrn_ambient_temperature      120(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00 103.00   1.00   20.00    --   32.43  77.00  30.00  101
  2  ω      2.00 103.00   1.00   20.00    --   32.43  77.00-150.00  101
  3  ω    -40.00  58.00   1.00   20.00    --   32.43 -38.00  60.00   98
  4  ω      2.00 103.00   1.00   20.00    --   32.43  77.00 120.00  101
  5  ω    -38.00  62.00   1.00   20.00    --   32.43 -77.00  30.00  100
  6  ω      7.00 105.00   1.00   20.00    --   32.43  38.00   0.00   98
  7  ω    -20.00  74.00   1.00   20.00    --   32.43 -99.00-150.00   94
  8  ω    -40.00  58.00   1.00   20.00    --   32.43 -38.00-120.00   98
  9  ω    -20.00  74.00   1.00   20.00    --   32.43 -99.00 -30.00   94
 10  ω      2.00 103.00   1.00   20.00    --   32.43  77.00 150.00  101
 11  ω      2.00 103.00   1.00   20.00    --   32.43  77.00 -60.00  101
 12  ω    -51.00  47.00   1.00   20.00    --  -25.00  37.00  69.00   98
 13  ω     -5.00  24.00   1.00   20.00    --   28.00  82.00  -5.47   29
 14  ω    -36.00  54.00   1.00   20.00    --   32.43 -57.00 -60.00   90
 15  ω    -40.00  58.00   1.00   20.00    --   32.43 -38.00-180.00   98
 16  ω     12.00 101.00   1.00   20.00    --   32.43  57.00-120.00   89
 17  ω      7.00 105.00   1.00   20.00    --   32.43  38.00 150.00   98
 18  ω      2.00 103.00   1.00   20.00    --   32.43  77.00-120.00  101
 19  φ      0.00  25.00   1.00   20.00 -15.79  32.43 -40.00    --    25
 20  ω    -20.00  74.00   1.00   20.00    --   32.43 -99.00 120.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Agilent SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0429617000
_diffrn_orient_matrix_UB_12      -0.0004402000
_diffrn_orient_matrix_UB_13      0.0173990000
_diffrn_orient_matrix_UB_21      -0.0001268000
_diffrn_orient_matrix_UB_22      -0.0609691000
_diffrn_orient_matrix_UB_23      -0.0025401000
_diffrn_orient_matrix_UB_31      0.0026390000
_diffrn_orient_matrix_UB_32      0.0045870000
_diffrn_orient_matrix_UB_33      -0.0320000000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            210353
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.806
_diffrn_reflns_theta_min         2.147
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.607
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model (Busing & Levy, 1957).
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.051
_refine_diff_density_max         2.467
_refine_diff_density_min         -2.656
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         17347
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0313
_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)+(0.0176P)²+6.1104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0617
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14940
_reflns_number_total             17347
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc06128j2.cif
_cod_data_source_block           ba_hw13_sq
_cod_depositor_comments
'Adding full bibliography for 1560218--1560233.cif.'
_cod_original_cell_volume        4096.41(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1560224
_audit_block_refno               3319
_audit_block_usercomment         'HW148, block, yellow'
_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   0.714
_shelx_estimated_absorpt_t_min   0.714
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.07
_shelxl_version_number           2018/3
_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. Rigid body (RIGU) restrains
 O51, C52, C53, C54, C55
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C21(H21), C24(H24)
3.b Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14),
 C28(H28), C29(H29), C30(H30), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37)
3.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C)
;
_platon_squeeze_void_probe_radius 1.20
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.224
_oxdiff_exptl_absorpt_empirical_full_min 0.906
_cell_oxdiff_length_a            18.1774(3)
_cell_oxdiff_length_b            11.60075(17)
_cell_oxdiff_length_c            21.4288(3)
_cell_oxdiff_angle_alpha         90.0036(12)
_cell_oxdiff_angle_beta          114.9681(16)
_cell_oxdiff_angle_gamma         90.0171(13)
_cell_oxdiff_volume              4096.41(10)
_cell_oxdiff_measurement_reflns_used 57599
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.63891(2) 0.53454(2) 0.32127(2) 0.01306(2) Uani 1 1 d . . . . .
P1 P 0.84644(3) 0.38098(5) 0.27416(3) 0.01488(9) Uani 1 1 d . . . . .
P2 P 0.60968(3) 0.61303(5) 0.21872(3) 0.01611(9) Uani 1 1 d . . . . .
N38 N 0.69272(11) 0.49541(16) 0.42720(9) 0.0158(3) Uani 1 1 d . . . . .
C1 C 0.77675(12) 0.49084(17) 0.27489(11) 0.0153(3) Uani 1 1 d . . . . .
C2 C 0.72548(12) 0.44809(16) 0.30114(10) 0.0137(3) Uani 1 1 d . . . . .
C3 C 0.73656(12) 0.32152(17) 0.31498(10) 0.0145(3) Uani 1 1 d . . . . .
C4 C 0.69159(12) 0.25237(18) 0.33904(11) 0.0168(4) Uani 1 1 d . . . . .
H4 H 0.649760 0.285091 0.348906 0.020 Uiso 1 1 calc R U . . .
C5 C 0.70824(14) 0.13493(19) 0.34859(12) 0.0213(4) Uani 1 1 d . . . . .
H5 H 0.677665 0.087875 0.365289 0.026 Uiso 1 1 calc R U . . .
C6 C 0.76905(14) 0.08531(19) 0.33404(13) 0.0242(4) Uani 1 1 d . . . . .
H6 H 0.778900 0.004753 0.340184 0.029 Uiso 1 1 calc R U . . .
C7 C 0.81552(13) 0.15291(19) 0.31056(12) 0.0211(4) Uani 1 1 d . . . . .
H7 H 0.857227 0.119786 0.300679 0.025 Uiso 1 1 calc R U . . .
C8 C 0.79898(12) 0.27055(17) 0.30203(11) 0.0156(3) Uani 1 1 d . . . . .
C9 C 0.77757(13) 0.61174(18) 0.25345(11) 0.0184(4) Uani 1 1 d . . . . .
C10 C 0.70546(14) 0.67850(18) 0.22798(11) 0.0187(4) Uani 1 1 d . . . . .
C11 C 0.71015(17) 0.7947(2) 0.21236(13) 0.0255(5) Uani 1 1 d . . . . .
H11 H 0.662362 0.840530 0.195850 0.031 Uiso 1 1 calc R U . . .
C12 C 0.78300(18) 0.8444(2) 0.22045(14) 0.0303(5) Uani 1 1 d . . . . .
H12 H 0.785001 0.923991 0.210701 0.036 Uiso 1 1 calc R U . . .
C13 C 0.85245(17) 0.7787(2) 0.24258(15) 0.0311(5) Uani 1 1 d . . . . .
H13 H 0.902067 0.812005 0.246773 0.037 Uiso 1 1 calc R U . . .
C14 C 0.84954(16) 0.6631(2) 0.25879(14) 0.0269(5) Uani 1 1 d . . . . .
H14 H 0.897596 0.617995 0.273835 0.032 Uiso 1 1 calc R U . . .
C15 C 0.95016(13) 0.4052(2) 0.33792(12) 0.0207(4) Uani 1 1 d . . . . .
H15 H 0.975455 0.463373 0.318563 0.025 Uiso 1 1 calc R U . . .
C16 C 0.95088(16) 0.4554(2) 0.40446(13) 0.0298(5) Uani 1 1 d . . . . .
H16A H 0.916747 0.524540 0.393599 0.045 Uiso 1 1 calc R U . . .
H16B H 1.006590 0.475739 0.435994 0.045 Uiso 1 1 calc R U . . .
H16C H 0.929769 0.397983 0.426266 0.045 Uiso 1 1 calc R U . . .
C17 C 1.00088(14) 0.2947(2) 0.35218(14) 0.0287(5) Uani 1 1 d . . . . .
H17A H 0.984854 0.242140 0.380059 0.043 Uiso 1 1 calc R U . . .
H17B H 1.058511 0.313937 0.377120 0.043 Uiso 1 1 calc R U . . .
H17C H 0.991720 0.257396 0.308483 0.043 Uiso 1 1 calc R U . . .
C18 C 0.84465(13) 0.3470(2) 0.19066(11) 0.0200(4) Uani 1 1 d . . . . .
H18 H 0.887009 0.287041 0.197982 0.024 Uiso 1 1 calc R U . . .
C19 C 0.86536(19) 0.4519(3) 0.15791(14) 0.0368(6) Uani 1 1 d . . . . .
H19A H 0.822806 0.510257 0.147295 0.055 Uiso 1 1 calc R U . . .
H19B H 0.869106 0.428423 0.115412 0.055 Uiso 1 1 calc R U . . .
H19C H 0.917450 0.484113 0.190032 0.055 Uiso 1 1 calc R U . . .
C20 C 0.76273(15) 0.2958(2) 0.14301(13) 0.0292(5) Uani 1 1 d . . . . .
H20A H 0.754430 0.223014 0.162345 0.044 Uiso 1 1 calc R U . . .
H20B H 0.761796 0.281595 0.097605 0.044 Uiso 1 1 calc R U . . .
H20C H 0.719387 0.349981 0.138496 0.044 Uiso 1 1 calc R U . . .
C21 C 0.53037(15) 0.7256(2) 0.18931(12) 0.0235(4) Uani 1 1 d . . . . .
H21 H 0.480482 0.685357 0.186648 0.028 Uiso 1 1 calc R U . . .
C22 C 0.54605(17) 0.8197(2) 0.24392(13) 0.0282(5) Uani 1 1 d . . . . .
H22A H 0.568746 0.784622 0.289801 0.042 Uiso 1 1 calc R U . . .
H22B H 0.494871 0.858355 0.235870 0.042 Uiso 1 1 calc R U . . .
H22C H 0.584523 0.876219 0.240931 0.042 Uiso 1 1 calc R U . . .
C23 C 0.50508(18) 0.7780(2) 0.11709(13) 0.0319(6) Uani 1 1 d . . . . .
H23A H 0.552681 0.811765 0.113689 0.048 Uiso 1 1 calc R U . . .
H23B H 0.464239 0.838091 0.109388 0.048 Uiso 1 1 calc R U . . .
H23C H 0.482228 0.717512 0.082266 0.048 Uiso 1 1 calc R U . . .
C24 C 0.58176(14) 0.5076(2) 0.14702(11) 0.0205(4) Uani 1 1 d . . . . .
H24 H 0.614202 0.436620 0.167471 0.025 Uiso 1 1 calc R U . . .
C25 C 0.60354(16) 0.5434(3) 0.08796(12) 0.0296(5) Uani 1 1 d . . . . .
H25A H 0.570595 0.609989 0.063942 0.044 Uiso 1 1 calc R U . . .
H25B H 0.592768 0.479055 0.055632 0.044 Uiso 1 1 calc R U . . .
H25C H 0.661155 0.563922 0.106571 0.044 Uiso 1 1 calc R U . . .
C26 C 0.49244(15) 0.4717(2) 0.12078(12) 0.0281(5) Uani 1 1 d . . . . .
H26A H 0.479496 0.456810 0.160045 0.042 Uiso 1 1 calc R U . . .
H26B H 0.483079 0.401648 0.092931 0.042 Uiso 1 1 calc R U . . .
H26C H 0.457719 0.533849 0.092607 0.042 Uiso 1 1 calc R U . . .
C27 C 0.55025(13) 0.59218(18) 0.35042(11) 0.0167(4) Uani 1 1 d . . . . .
C28 C 0.46941(13) 0.6232(2) 0.31056(12) 0.0216(4) Uani 1 1 d . . . . .
H28 H 0.450636 0.625778 0.261953 0.026 Uiso 1 1 calc R U . . .
C29 C 0.41527(15) 0.6504(2) 0.33877(13) 0.0271(5) Uani 1 1 d . . . . .
H29 H 0.360952 0.670945 0.309530 0.033 Uiso 1 1 calc R U . . .
C30 C 0.44041(16) 0.6476(2) 0.40932(14) 0.0304(5) Uani 1 1 d . . . . .
H30 H 0.404113 0.668353 0.428887 0.036 Uiso 1 1 calc R U . . .
C31 C 0.51937(16) 0.6140(2) 0.45126(12) 0.0276(5) Uani 1 1 d . . . . .
H31 H 0.537111 0.610604 0.499743 0.033 Uiso 1 1 calc R U . . .
C32 C 0.57286(13) 0.58507(19) 0.42194(11) 0.0188(4) Uani 1 1 d . . . . .
C33 C 0.65383(13) 0.53892(19) 0.46394(10) 0.0184(4) Uani 1 1 d . . . . .
C34 C 0.69170(16) 0.5379(3) 0.53581(12) 0.0303(5) Uani 1 1 d . . . . .
H34 H 0.664771 0.569691 0.561394 0.036 Uiso 1 1 calc R U . . .
C35 C 0.76811(17) 0.4909(3) 0.56973(12) 0.0307(5) Uani 1 1 d . . . . .
H35 H 0.793749 0.489061 0.618594 0.037 Uiso 1 1 calc R U . . .
C36 C 0.80697(15) 0.4463(2) 0.53167(12) 0.0252(5) Uani 1 1 d . . . . .
H36 H 0.859527 0.413292 0.553890 0.030 Uiso 1 1 calc R U . . .
C37 C 0.76789(13) 0.45090(19) 0.46094(11) 0.0200(4) Uani 1 1 d . . . . .
H37 H 0.794920 0.421540 0.434828 0.024 Uiso 1 1 calc R U . . .
Cl Cl 1.06560(3) 0.57252(5) 0.28153(3) 0.02654(11) Uani 1 1 d . . . . .
O51 O 0.7232(2) -0.1197(3) 0.41359(18) 0.0853(10) Uani 1 1 d . . . . .
C52 C 0.7266(3) -0.1284(4) 0.4796(2) 0.0687(12) Uani 1 1 d . . . . .
H52A H 0.680940 -0.175852 0.478744 0.082 Uiso 1 1 calc R U . . .
H52B H 0.722697 -0.050915 0.497303 0.082 Uiso 1 1 calc R U . . .
C53 C 0.8033(3) -0.1818(5) 0.5236(3) 0.0923(18) Uani 1 1 d . . . . .
H53A H 0.795607 -0.238818 0.554707 0.111 Uiso 1 1 calc R U . . .
H53B H 0.842818 -0.122963 0.551742 0.111 Uiso 1 1 calc R U . . .
C54 C 0.8320(3) -0.2395(4) 0.4755(2) 0.0713(13) Uani 1 1 d . . . . .
H54A H 0.885152 -0.208151 0.481400 0.086 Uiso 1 1 calc R U . . .
H54B H 0.837386 -0.323672 0.483909 0.086 Uiso 1 1 calc R U . . .
C55 C 0.7697(3) -0.2147(3) 0.4063(2) 0.0691(13) Uani 1 1 d . . . . .
H55A H 0.795153 -0.193914 0.375115 0.083 Uiso 1 1 calc R U . . .
H55B H 0.734521 -0.282845 0.387237 0.083 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -15 14 0.0443
-12 0 30 0.0647
12 -1 -30 0.0626
5 15 -13 0.0477
23 -1 1 0.0266
-23 1 -1 0.0244
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
N38 Pt P2 163.82(5) . . ?
C2 Pt P2 82.97(6) . . ?
C2 Pt N38 94.14(7) . . ?
C2 Pt C27 169.00(8) . . ?
C27 Pt P2 105.89(6) . . ?
C27 Pt N38 79.12(7) . . ?
C1 P1 C15 113.14(10) . . ?
C1 P1 C18 116.15(10) . . ?
C8 P1 C1 93.66(9) . . ?
C8 P1 C15 110.67(10) . . ?
C8 P1 C18 111.33(10) . . ?
C18 P1 C15 110.74(10) . . ?
C10 P2 Pt 104.03(7) . . ?
C10 P2 C21 108.24(11) . . ?
C10 P2 C24 106.14(10) . . ?
C21 P2 Pt 116.92(7) . . ?
C21 P2 C24 106.33(11) . . ?
C24 P2 Pt 114.54(8) . . ?
C33 N38 Pt 115.21(14) . . ?
C37 N38 Pt 124.34(14) . . ?
C37 N38 C33 119.23(18) . . ?
C2 C1 P1 110.52(15) . . ?
C2 C1 C9 124.72(18) . . ?
C9 C1 P1 124.69(15) . . ?
C1 C2 Pt 128.51(15) . . ?
C1 C2 C3 112.29(17) . . ?
C3 C2 Pt 119.20(13) . . ?
C4 C3 C2 126.10(18) . . ?
C4 C3 C8 118.68(18) . . ?
C8 C3 C2 115.22(17) . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.60(19) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.5(2) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 121.0 . . ?
C8 C7 C6 118.0(2) . . ?
C8 C7 H7 121.0 . . ?
C3 C8 P1 107.98(15) . . ?
C7 C8 P1 129.79(16) . . ?
C7 C8 C3 122.23(19) . . ?
C10 C9 C1 120.57(19) . . ?
C14 C9 C1 120.7(2) . . ?
C14 C9 C10 118.7(2) . . ?
C9 C10 P2 119.82(16) . . ?
C11 C10 P2 121.61(18) . . ?
C11 C10 C9 118.5(2) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.4(2) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(2) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 H14 119.2 . . ?
C13 C14 C9 121.5(2) . . ?
C13 C14 H14 119.2 . . ?
P1 C15 H15 107.7 . . ?
C16 C15 P1 110.82(16) . . ?
C16 C15 H15 107.7 . . ?
C17 C15 P1 111.45(16) . . ?
C17 C15 H15 107.7 . . ?
C17 C15 C16 111.3(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P1 C18 H18 107.7 . . ?
C19 C18 P1 111.96(17) . . ?
C19 C18 H18 107.7 . . ?
C20 C18 P1 110.48(15) . . ?
C20 C18 H18 107.7 . . ?
C20 C18 C19 111.2(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P2 C21 H21 104.3 . . ?
C22 C21 P2 112.02(17) . . ?
C22 C21 H21 104.3 . . ?
C22 C21 C23 111.4(2) . . ?
C23 C21 P2 118.72(17) . . ?
C23 C21 H21 104.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P2 C24 H24 105.9 . . ?
C25 C24 P2 115.38(18) . . ?
C25 C24 H24 105.9 . . ?
C25 C24 C26 111.85(19) . . ?
C26 C24 P2 111.05(16) . . ?
C26 C24 H24 105.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 Pt 130.50(16) . . ?
C28 C27 C32 115.31(19) . . ?
C32 C27 Pt 113.68(15) . . ?
C27 C28 H28 118.5 . . ?
C29 C28 C27 123.1(2) . . ?
C29 C28 H28 118.5 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.1(2) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.2(2) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0(2) . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C33 116.44(18) . . ?
C31 C32 C27 122.2(2) . . ?
C31 C32 C33 121.3(2) . . ?
N38 C33 C32 114.43(18) . . ?
N38 C33 C34 120.1(2) . . ?
C34 C33 C32 125.5(2) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(2) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.2(2) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 120.7 . . ?
C37 C36 C35 118.7(2) . . ?
C37 C36 H36 120.7 . . ?
N38 C37 C36 122.7(2) . . ?
N38 C37 H37 118.7 . . ?
C36 C37 H37 118.7 . . ?
C52 O51 C55 106.1(3) . . ?
O51 C52 H52A 110.1 . . ?
O51 C52 H52B 110.1 . . ?
O51 C52 C53 108.1(4) . . ?
H52A C52 H52B 108.4 . . ?
C53 C52 H52A 110.1 . . ?
C53 C52 H52B 110.1 . . ?
C52 C53 H53A 110.7 . . ?
C52 C53 H53B 110.7 . . ?
C52 C53 C54 105.2(4) . . ?
H53A C53 H53B 108.8 . . ?
C54 C53 H53A 110.7 . . ?
C54 C53 H53B 110.7 . . ?
C53 C54 H54A 110.7 . . ?
C53 C54 H54B 110.7 . . ?
H54A C54 H54B 108.8 . . ?
C55 C54 C53 105.3(4) . . ?
C55 C54 H54A 110.7 . . ?
C55 C54 H54B 110.7 . . ?
O51 C55 C54 106.2(4) . . ?
O51 C55 H55A 110.5 . . ?
O51 C55 H55B 110.5 . . ?
C54 C55 H55A 110.5 . . ?
C54 C55 H55B 110.5 . . ?
H55A C55 H55B 108.7 . . ?
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
Pt P2 2.2260(5) . ?
Pt N38 2.1078(17) . ?
Pt C2 2.0591(19) . ?
Pt C27 2.070(2) . ?
P1 C1 1.801(2) . ?
P1 C8 1.782(2) . ?
P1 C15 1.824(2) . ?
P1 C18 1.819(2) . ?
P2 C10 1.832(2) . ?
P2 C21 1.848(2) . ?
P2 C24 1.859(2) . ?
N38 C33 1.358(3) . ?
N38 C37 1.350(3) . ?
C1 C2 1.369(3) . ?
C1 C9 1.478(3) . ?
C2 C3 1.494(3) . ?
C3 C4 1.390(3) . ?
C3 C8 1.407(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.393(3) . ?
C9 C10 1.419(3) . ?
C9 C14 1.397(3) . ?
C10 C11 1.400(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(3) . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.535(3) . ?
C15 C17 1.532(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.528(4) . ?
C18 C20 1.526(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.537(3) . ?
C21 C23 1.541(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.534(3) . ?
C24 C26 1.535(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.400(3) . ?
C27 C32 1.412(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.403(3) . ?
C32 C33 1.465(3) . ?
C33 C34 1.397(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(3) . ?
C37 H37 0.9500 . ?
O51 C52 1.393(5) . ?
O51 C55 1.437(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.450(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.496(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.465(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 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
Pt P2 C10 C9 51.80(18) . . . . ?
Pt P2 C10 C11 -126.33(18) . . . . ?
Pt P2 C21 C22 50.9(2) . . . . ?
Pt P2 C21 C23 -176.95(18) . . . . ?
Pt P2 C24 C25 -149.73(15) . . . . ?
Pt P2 C24 C26 81.66(17) . . . . ?
Pt N38 C33 C32 11.9(2) . . . . ?
Pt N38 C33 C34 -167.61(19) . . . . ?
Pt N38 C37 C36 167.56(18) . . . . ?
Pt C2 C3 C4 2.0(3) . . . . ?
Pt C2 C3 C8 -177.82(14) . . . . ?
Pt C27 C28 C29 173.87(19) . . . . ?
Pt C27 C32 C31 -176.38(19) . . . . ?
Pt C27 C32 C33 -0.1(3) . . . . ?
P1 C1 C2 Pt 175.21(11) . . . . ?
P1 C1 C2 C3 -5.6(2) . . . . ?
P1 C1 C9 C10 153.28(17) . . . . ?
P1 C1 C9 C14 -27.7(3) . . . . ?
P2 C10 C11 C12 178.99(19) . . . . ?
N38 C33 C34 C35 -1.2(4) . . . . ?
C1 P1 C8 C3 -3.74(16) . . . . ?
C1 P1 C8 C7 175.7(2) . . . . ?
C1 P1 C15 C16 37.1(2) . . . . ?
C1 P1 C15 C17 161.63(16) . . . . ?
C1 P1 C18 C19 60.2(2) . . . . ?
C1 P1 C18 C20 -64.3(2) . . . . ?
C1 C2 C3 C4 -177.3(2) . . . . ?
C1 C2 C3 C8 2.9(3) . . . . ?
C1 C9 C10 P2 -2.1(3) . . . . ?
C1 C9 C10 C11 176.0(2) . . . . ?
C1 C9 C14 C13 -176.3(2) . . . . ?
C2 C1 C9 C10 -30.0(3) . . . . ?
C2 C1 C9 C14 149.0(2) . . . . ?
C2 C3 C4 C5 179.1(2) . . . . ?
C2 C3 C8 P1 1.3(2) . . . . ?
C2 C3 C8 C7 -178.2(2) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C4 C3 C8 P1 -178.54(16) . . . . ?
C4 C3 C8 C7 1.9(3) . . . . ?
C4 C5 C6 C7 1.0(4) . . . . ?
C5 C6 C7 C8 -0.2(4) . . . . ?
C6 C7 C8 P1 179.31(18) . . . . ?
C6 C7 C8 C3 -1.3(3) . . . . ?
C8 P1 C1 C2 5.51(17) . . . . ?
C8 P1 C1 C9 -177.37(19) . . . . ?
C8 P1 C15 C16 -66.5(2) . . . . ?
C8 P1 C15 C17 58.01(19) . . . . ?
C8 P1 C18 C19 165.80(18) . . . . ?
C8 P1 C18 C20 41.2(2) . . . . ?
C8 C3 C4 C5 -1.1(3) . . . . ?
C9 C1 C2 Pt -1.9(3) . . . . ?
C9 C1 C2 C3 177.33(19) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
C10 P2 C21 C22 -66.09(19) . . . . ?
C10 P2 C21 C23 66.1(2) . . . . ?
C10 P2 C24 C25 -35.6(2) . . . . ?
C10 P2 C24 C26 -164.17(16) . . . . ?
C10 C9 C14 C13 2.8(4) . . . . ?
C10 C11 C12 C13 1.7(4) . . . . ?
C11 C12 C13 C14 -2.0(4) . . . . ?
C12 C13 C14 C9 -0.3(4) . . . . ?
C14 C9 C10 P2 178.80(18) . . . . ?
C14 C9 C10 C11 -3.0(3) . . . . ?
C15 P1 C1 C2 -108.82(16) . . . . ?
C15 P1 C1 C9 68.3(2) . . . . ?
C15 P1 C8 C3 112.69(16) . . . . ?
C15 P1 C8 C7 -67.8(2) . . . . ?
C15 P1 C18 C19 -70.6(2) . . . . ?
C15 P1 C18 C20 164.80(17) . . . . ?
C18 P1 C1 C2 121.46(16) . . . . ?
C18 P1 C1 C9 -61.4(2) . . . . ?
C18 P1 C8 C3 -123.69(15) . . . . ?
C18 P1 C8 C7 55.8(2) . . . . ?
C18 P1 C15 C16 169.51(17) . . . . ?
C18 P1 C15 C17 -65.95(19) . . . . ?
C21 P2 C10 C9 176.81(17) . . . . ?
C21 P2 C10 C11 -1.3(2) . . . . ?
C21 P2 C24 C25 79.55(19) . . . . ?
C21 P2 C24 C26 -49.06(19) . . . . ?
C24 P2 C10 C9 -69.39(19) . . . . ?
C24 P2 C10 C11 112.5(2) . . . . ?
C24 P2 C21 C22 -179.76(17) . . . . ?
C24 P2 C21 C23 -47.6(2) . . . . ?
C27 C28 C29 C30 0.0(4) . . . . ?
C27 C32 C33 N38 -7.9(3) . . . . ?
C27 C32 C33 C34 171.6(2) . . . . ?
C28 C27 C32 C31 -3.8(3) . . . . ?
C28 C27 C32 C33 172.6(2) . . . . ?
C28 C29 C30 C31 -1.9(4) . . . . ?
C29 C30 C31 C32 0.9(4) . . . . ?
C30 C31 C32 C27 2.0(4) . . . . ?
C30 C31 C32 C33 -174.1(2) . . . . ?
C31 C32 C33 N38 168.5(2) . . . . ?
C31 C32 C33 C34 -12.0(4) . . . . ?
C32 C27 C28 C29 2.8(3) . . . . ?
C32 C33 C34 C35 179.4(3) . . . . ?
C33 N38 C37 C36 0.8(3) . . . . ?
C33 C34 C35 C36 0.9(4) . . . . ?
C34 C35 C36 C37 0.2(4) . . . . ?
C35 C36 C37 N38 -1.1(4) . . . . ?
C37 N38 C33 C32 179.8(2) . . . . ?
C37 N38 C33 C34 0.3(3) . . . . ?
O51 C52 C53 C54 -18.7(6) . . . . ?
C52 O51 C55 C54 -29.3(5) . . . . ?
C52 C53 C54 C55 0.4(6) . . . . ?
C53 C54 C55 O51 17.2(5) . . . . ?
C55 O51 C52 C53 30.0(6) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.000 -0.000 0.500 228 59 thf
2 0.665 0.201 0.477 16 1 ' '
3 1.000 0.500 -0.000 228 60 thf
4 0.665 0.299 0.977 16 1 ' '
5 0.335 0.701 0.023 17 1 ' '
6 0.335 0.799 0.523 17 1 ' '
