#------------------------------------------------------------------------------
#$Date: 2023-09-13 01:55:20 +0300 (Wed, 13 Sep 2023) $
#$Revision: 286308 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/39/7713926.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_7713926
loop_
_publ_author_name
'Hill, Anthony'
'Burt, Liam K.'
_publ_section_title
;
 Isonitrile μ2-Carbido Complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02649C
_journal_year                    2023
_chemical_formula_moiety         'C38 H49 B2 N11 O2 Pt W'
_chemical_formula_sum            'C38 H49 B2 N11 O2 Pt W'
_chemical_formula_weight         1092.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-11
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-03-27 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.6300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.99650(10)
_cell_length_b                   24.0347(3)
_cell_length_c                   21.9700(2)
_cell_measurement_reflns_used    14061
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.5780
_cell_measurement_theta_min      4.4500
_cell_volume                     4185.11(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -20.00   1.00    1.00    --  -37.05 -57.00 -60.00   83
  2  ω    -22.00 102.00   1.00    1.00    --   37.05   0.00 -30.00  124
  3  ω    -31.00  56.00   1.00    1.00    --   37.05 -38.00 -30.00   87
  4  ω     27.00  90.00   1.00    1.00    --   37.05-125.00 -60.00   63
  5  ω    -30.00  48.00   1.00    1.00    --   37.05 -57.00 150.00   78
  6  ω     39.00 105.00   1.00    1.00    --   37.05-150.00 168.00   66
  7  ω     81.00 109.00   1.00    3.44    --  111.00-111.00 150.00   28
  8  ω    131.00 177.00   1.00    3.44    --  111.00  77.00  60.00   46
  9  ω     47.00 105.00   1.00    3.44    --  111.00 -77.00 150.00   58
 10  ω     81.00 129.00   1.00    3.44    --  111.00 -38.00   0.00   48
 11  ω    109.00 177.00   1.00    3.44    --  111.00  77.00  30.00   68
 12  ω    103.00 130.00   1.00    3.44    --  111.00  77.00  60.00   27
 13  ω     42.00  79.00   1.00    3.44    --  111.00 -38.00   0.00   37
 14  ω     62.00 109.00   1.00    3.44    --  111.00-111.00  60.00   47
 15  ω     95.00 176.00   1.00    3.44    --  111.00  50.00  90.00   81
 16  ω     41.00 109.00   1.00    3.44    --  111.00-111.00 -90.00   68
 17  ω     42.00 129.00   1.00    3.44    --  111.00 -38.00 -90.00   87
 18  ω     47.00 122.00   1.00    3.44    --  111.00 -77.00  30.00   75
 19  ω     42.00 130.00   1.00    3.44    --  111.00 -38.00  90.00   88
 20  ω     45.00 131.00   1.00    3.44    --  111.00 -77.00 -90.00   86
 21  ω     68.00 178.00   1.00    3.44    --  111.00   0.00  30.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0397100000
_diffrn_orient_matrix_UB_12      -0.0626084000
_diffrn_orient_matrix_UB_13      -0.0025962000
_diffrn_orient_matrix_UB_21      -0.1882282000
_diffrn_orient_matrix_UB_22      -0.0123822000
_diffrn_orient_matrix_UB_23      -0.0202031000
_diffrn_orient_matrix_UB_31      0.0275858000
_diffrn_orient_matrix_UB_32      0.0061510000
_diffrn_orient_matrix_UB_33      -0.0677468000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28346
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.989
_diffrn_reflns_theta_min         4.060
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.540
_exptl_absorpt_correction_T_max  0.681
_exptl_absorpt_correction_T_min  0.080
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_description       plate
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.048
_refine_diff_density_max         1.414
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         8341
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7756
_reflns_number_total             8341
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02649c2.cif
_cod_data_source_block           lb036_facesanalyt
_cod_database_code               7713926
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C38H49B2N11O2Pt1W1
_chemical_oxdiff_usercomment     'CHCl3/EtOH vap diff, 5 degC, o/n'
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H,H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 O2, C3
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
O2 \\sim C3: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
4.a Secondary CH2 refined with riding coordinates:
 B2(H2A,H2B)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C16(H16), C21(H21), C26(H26), C33(H33), C36(H36)
4.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C35(H35A,
 H35B,H35C), C38(H38A,H38B,H38C)
;
_ins_header
;
TITL LB036_facesAnalyt in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184   7.996543  24.034682  21.970021  90.0000  97.6298  90.0000
ZERR    4.00   0.000082   0.000257   0.000213   0.0000   0.0009   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H B N O W Pt
UNIT 152.00 196.00 8.00 44.00 8.00 4.00 4.00
TREF
HKLF 4
END
;
_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 1.647
_oxdiff_exptl_absorpt_empirical_full_min 0.569
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Pt1 Pt 0.36107(3) 0.64715(2) 0.29508(2) 0.03108(10) Uani 1 1 d . . . . .
W1 W 0.09292(3) 0.55824(2) 0.17895(2) 0.02837(10) Uani 1 1 d . . . . .
O1 O 0.2522(8) 0.6431(2) 0.0960(2) 0.0610(14) Uani 1 1 d . . . . .
O2 O -0.1580(10) 0.6556(3) 0.1928(3) 0.088(2) Uani 1 1 d . U . . .
N1 N -0.0771(5) 0.51589(18) 0.0999(2) 0.0306(8) Uani 1 1 d . . . . .
N2 N -0.1024(5) 0.45965(18) 0.10140(19) 0.0298(8) Uani 1 1 d . . . . .
N3 N -0.0258(5) 0.49565(19) 0.2351(2) 0.0321(9) Uani 1 1 d . . . . .
N4 N -0.0480(6) 0.44158(18) 0.2152(2) 0.0312(9) Uani 1 1 d . . . . .
N5 N 0.2549(5) 0.48601(19) 0.1624(2) 0.0319(9) Uani 1 1 d . . . . .
N6 N 0.1895(6) 0.43336(19) 0.1524(2) 0.0351(9) Uani 1 1 d . . . . .
N7 N 0.5019(6) 0.69726(18) 0.3622(2) 0.0333(9) Uani 1 1 d . . . . .
N8 N 0.4349(7) 0.70695(19) 0.4154(2) 0.0393(10) Uani 1 1 d . . . . .
N9 N 0.3461(6) 0.59219(18) 0.3658(2) 0.0325(9) Uani 1 1 d . . . . .
N10 N 0.3025(6) 0.6134(2) 0.4197(2) 0.0356(9) Uani 1 1 d . . . . .
N11 N 0.3589(8) 0.7346(2) 0.1941(2) 0.0463(12) Uani 1 1 d . . . . .
C1 C 0.2274(6) 0.5982(2) 0.2375(2) 0.0309(10) Uani 1 1 d . . . . .
C2 C 0.1927(8) 0.6104(3) 0.1232(3) 0.0427(13) Uani 1 1 d . . . . .
C3 C -0.0713(10) 0.6183(3) 0.1878(3) 0.0522(16) Uani 1 1 d . U . . .
C4 C -0.1802(8) 0.5941(3) 0.0311(3) 0.0451(13) Uani 1 1 d . . . . .
H4A H -0.211249 0.616001 0.064362 0.068 Uiso 1 1 calc R U . . .
H4B H -0.262249 0.599072 -0.004511 0.068 Uiso 1 1 calc R U . . .
H4C H -0.071362 0.605677 0.021956 0.068 Uiso 1 1 calc R U . . .
C5 C -0.1733(7) 0.5342(3) 0.0490(2) 0.0364(11) Uani 1 1 d . . . . .
C6 C -0.2563(7) 0.4899(3) 0.0175(2) 0.0392(12) Uani 1 1 d . . . . .
H6 H -0.328020 0.491393 -0.019412 0.047 Uiso 1 1 calc R U . . .
C7 C -0.2100(8) 0.4432(3) 0.0524(3) 0.0398(12) Uani 1 1 d . . . . .
C8 C -0.2626(9) 0.3842(3) 0.0413(3) 0.0459(13) Uani 1 1 d . . . . .
H8A H -0.169137 0.362962 0.030575 0.069 Uiso 1 1 calc R U . . .
H8B H -0.354244 0.382504 0.008390 0.069 Uiso 1 1 calc R U . . .
H8C H -0.298406 0.369004 0.077929 0.069 Uiso 1 1 calc R U . . .
C9 C -0.0796(9) 0.5505(3) 0.3265(3) 0.0464(14) Uani 1 1 d . . . . .
H9A H -0.141142 0.544430 0.360564 0.070 Uiso 1 1 calc R U . . .
H9B H -0.133490 0.579347 0.300727 0.070 Uiso 1 1 calc R U . . .
H9C H 0.033828 0.561513 0.341486 0.070 Uiso 1 1 calc R U . . .
C10 C -0.0765(7) 0.4984(3) 0.2905(3) 0.0389(11) Uani 1 1 d . . . . .
C11 C -0.1287(8) 0.4455(3) 0.3071(3) 0.0460(14) Uani 1 1 d . . . . .
H11 H -0.168133 0.435715 0.343631 0.055 Uiso 1 1 calc R U . . .
C12 C -0.1100(7) 0.4111(2) 0.2588(3) 0.0375(11) Uani 1 1 d . . . . .
C13 C -0.1512(10) 0.3499(3) 0.2506(3) 0.0509(15) Uani 1 1 d . . . . .
H13A H -0.247954 0.345437 0.220050 0.076 Uiso 1 1 calc R U . . .
H13B H -0.175131 0.334584 0.288841 0.076 Uiso 1 1 calc R U . . .
H13C H -0.056627 0.330733 0.237593 0.076 Uiso 1 1 calc R U . . .
C14 C 0.5370(7) 0.5316(3) 0.1674(3) 0.0493(15) Uani 1 1 d . . . . .
H14A H 0.651747 0.518943 0.175059 0.074 Uiso 1 1 calc R U . . .
H14B H 0.512514 0.554387 0.200967 0.074 Uiso 1 1 calc R U . . .
H14C H 0.521392 0.552997 0.130129 0.074 Uiso 1 1 calc R U . . .
C15 C 0.4211(7) 0.4826(3) 0.1610(2) 0.0371(11) Uani 1 1 d . . . . .
C16 C 0.4626(8) 0.4265(3) 0.1508(3) 0.0478(15) Uani 1 1 d . . . . .
H16 H 0.569575 0.412091 0.148548 0.057 Uiso 1 1 calc R U . . .
C17 C 0.3132(8) 0.3975(3) 0.1449(3) 0.0411(12) Uani 1 1 d . . . . .
C18 C 0.2821(11) 0.3366(3) 0.1306(4) 0.0565(17) Uani 1 1 d . . . . .
H18A H 0.226007 0.332730 0.089413 0.085 Uiso 1 1 calc R U . . .
H18B H 0.212729 0.321155 0.158831 0.085 Uiso 1 1 calc R U . . .
H18C H 0.387986 0.317203 0.134504 0.085 Uiso 1 1 calc R U . . .
C19 C 0.4277(8) 0.5021(3) 0.3243(3) 0.0426(13) Uani 1 1 d . . . . .
H19A H 0.524252 0.480422 0.340533 0.064 Uiso 1 1 calc R U . . .
H19B H 0.455539 0.524826 0.291197 0.064 Uiso 1 1 calc R U . . .
H19C H 0.336203 0.477702 0.309522 0.064 Uiso 1 1 calc R U . . .
C20 C 0.3763(7) 0.5384(2) 0.3738(3) 0.0347(10) Uani 1 1 d . . . . .
C21 C 0.3534(8) 0.5236(2) 0.4333(3) 0.0411(12) Uani 1 1 d . . . . .
H21 H 0.366197 0.488324 0.450849 0.049 Uiso 1 1 calc R U . . .
C22 C 0.3081(8) 0.5716(3) 0.4610(3) 0.0417(12) Uani 1 1 d . . . . .
C23 C 0.2673(10) 0.5802(3) 0.5252(3) 0.0517(15) Uani 1 1 d . . . . .
H23A H 0.152843 0.592724 0.523613 0.078 Uiso 1 1 calc R U . . .
H23B H 0.342112 0.607553 0.545659 0.078 Uiso 1 1 calc R U . . .
H23C H 0.280883 0.545680 0.547390 0.078 Uiso 1 1 calc R U . . .
C24 C 0.5063(11) 0.7564(3) 0.5142(3) 0.0567(18) Uani 1 1 d . . . . .
H24A H 0.420332 0.784517 0.508509 0.085 Uiso 1 1 calc R U . . .
H24B H 0.606120 0.771506 0.537409 0.085 Uiso 1 1 calc R U . . .
H24C H 0.466836 0.725444 0.535931 0.085 Uiso 1 1 calc R U . . .
C25 C 0.5458(8) 0.7374(2) 0.4533(3) 0.0414(13) Uani 1 1 d . . . . .
C26 C 0.6860(9) 0.7464(3) 0.4230(3) 0.0473(14) Uani 1 1 d . . . . .
H26 H 0.782024 0.766456 0.438037 0.057 Uiso 1 1 calc R U . . .
C27 C 0.6566(8) 0.7201(2) 0.3669(3) 0.0400(12) Uani 1 1 d . . . . .
C28 C 0.7666(9) 0.7146(3) 0.3180(3) 0.0496(14) Uani 1 1 d . . . . .
H28A H 0.864523 0.737647 0.327706 0.074 Uiso 1 1 calc R U . . .
H28B H 0.705702 0.725974 0.279462 0.074 Uiso 1 1 calc R U . . .
H28C H 0.801032 0.676466 0.315301 0.074 Uiso 1 1 calc R U . . .
C29 C 0.3639(8) 0.7007(2) 0.2304(3) 0.0397(12) Uani 1 1 d . . . . .
C30 C 0.3475(8) 0.7737(2) 0.1463(3) 0.0401(12) Uani 1 1 d . . . . .
C31 C 0.2279(10) 0.8167(3) 0.1455(3) 0.0506(15) Uani 1 1 d . . . . .
C32 C 0.1150(16) 0.8205(5) 0.1944(5) 0.090(3) Uani 1 1 d . . . . .
H32A H 0.177923 0.834453 0.231519 0.135 Uiso 1 1 calc R U . . .
H32B H 0.071752 0.784193 0.201864 0.135 Uiso 1 1 calc R U . . .
H32C H 0.022913 0.845165 0.181282 0.135 Uiso 1 1 calc R U . . .
C33 C 0.2167(11) 0.8540(2) 0.0975(3) 0.0523(16) Uani 1 1 d . . . . .
H33 H 0.140861 0.883417 0.096811 0.063 Uiso 1 1 calc R U . . .
C34 C 0.3148(9) 0.8493(2) 0.0501(3) 0.0440(13) Uani 1 1 d . . . . .
C35 C 0.2896(10) 0.8878(3) -0.0053(4) 0.0546(16) Uani 1 1 d . . . . .
H35A H 0.337277 0.923625 0.005972 0.082 Uiso 1 1 calc R U . . .
H35B H 0.171161 0.891825 -0.019089 0.082 Uiso 1 1 calc R U . . .
H35C H 0.344445 0.872393 -0.037767 0.082 Uiso 1 1 calc R U . . .
C36 C 0.4346(9) 0.8070(3) 0.0537(3) 0.0489(14) Uani 1 1 d . . . . .
H36 H 0.504360 0.804384 0.023166 0.059 Uiso 1 1 calc R U . . .
C37 C 0.4538(8) 0.7688(3) 0.1008(3) 0.0438(13) Uani 1 1 d . . . . .
C38 C 0.5850(11) 0.7246(4) 0.1039(5) 0.072(3) Uani 1 1 d . . . . .
H38A H 0.582151 0.702794 0.140379 0.108 Uiso 1 1 calc R U . . .
H38B H 0.694210 0.741457 0.104950 0.108 Uiso 1 1 calc R U . . .
H38C H 0.563377 0.701050 0.068464 0.108 Uiso 1 1 calc R U . . .
B1 B -0.0009(8) 0.4236(2) 0.1520(3) 0.0331(11) Uani 1 1 d . . . . .
H1 H -0.039(7) 0.380(2) 0.144(3) 0.019(13) Uiso 1 1 d . . . . .
B2 B 0.2677(9) 0.6776(3) 0.4247(3) 0.0438(14) Uani 1 1 d . . . . .
H2A H 0.160571 0.691173 0.387503 0.053 Uiso 1 1 calc R U . . .
H2B H 0.230289 0.688240 0.472080 0.053 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 0.0181 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'
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'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 '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
0 -1 -14 0.0332
0 1 14 0.0396
-5 -6 4 0.1720
5 7 -3 0.1968
0 16 0 0.0148
0 -16 -1 0.0202
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
N9 Pt1 N7 85.29(18) . . ?
C1 Pt1 N7 176.39(19) . . ?
C1 Pt1 N9 91.19(19) . . ?
C29 Pt1 N7 94.4(2) . . ?
C29 Pt1 N9 176.7(2) . . ?
C29 Pt1 C1 89.0(2) . . ?
N3 W1 N1 82.35(16) . . ?
N5 W1 N1 80.21(16) . . ?
N5 W1 N3 82.17(17) . . ?
C1 W1 N1 174.44(18) . . ?
C1 W1 N3 102.57(18) . . ?
C1 W1 N5 102.9(2) . . ?
C1 W1 C2 81.7(2) . . ?
C1 W1 C3 83.3(3) . . ?
C2 W1 N1 93.4(2) . . ?
C2 W1 N3 175.6(2) . . ?
C2 W1 N5 95.9(2) . . ?
C3 W1 N1 93.7(2) . . ?
C3 W1 N3 95.8(3) . . ?
C3 W1 N5 173.7(2) . . ?
C3 W1 C2 85.8(3) . . ?
N2 N1 W1 119.6(3) . . ?
C5 N1 W1 134.4(4) . . ?
C5 N1 N2 105.9(4) . . ?
N1 N2 B1 120.3(4) . . ?
C7 N2 N1 110.6(5) . . ?
C7 N2 B1 128.9(5) . . ?
N4 N3 W1 120.4(3) . . ?
C10 N3 W1 132.3(4) . . ?
C10 N3 N4 107.2(4) . . ?
N3 N4 B1 120.9(4) . . ?
C12 N4 N3 109.3(5) . . ?
C12 N4 B1 129.8(5) . . ?
N6 N5 W1 121.8(3) . . ?
C15 N5 W1 130.8(4) . . ?
C15 N5 N6 107.4(4) . . ?
N5 N6 B1 119.7(4) . . ?
C17 N6 N5 109.9(5) . . ?
C17 N6 B1 130.4(5) . . ?
N8 N7 Pt1 117.4(4) . . ?
C27 N7 Pt1 133.4(4) . . ?
C27 N7 N8 109.0(5) . . ?
N7 N8 B2 118.5(5) . . ?
C25 N8 N7 108.6(5) . . ?
C25 N8 B2 132.4(5) . . ?
N10 N9 Pt1 117.3(3) . . ?
C20 N9 Pt1 134.5(4) . . ?
C20 N9 N10 108.1(4) . . ?
N9 N10 B2 119.4(4) . . ?
C22 N10 N9 108.2(5) . . ?
C22 N10 B2 132.3(5) . . ?
C29 N11 C30 176.0(6) . . ?
W1 C1 Pt1 174.2(3) . . ?
O1 C2 W1 173.9(5) . . ?
O2 C3 W1 175.5(8) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
N1 C5 C4 122.2(5) . . ?
N1 C5 C6 110.2(5) . . ?
C6 C5 C4 127.6(5) . . ?
C5 C6 H6 127.1 . . ?
C7 C6 C5 105.7(5) . . ?
C7 C6 H6 127.1 . . ?
N2 C7 C6 107.6(5) . . ?
N2 C7 C8 123.2(5) . . ?
C6 C7 C8 129.3(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
N3 C10 C9 123.8(6) . . ?
N3 C10 C11 109.3(6) . . ?
C11 C10 C9 126.9(6) . . ?
C10 C11 H11 126.9 . . ?
C12 C11 C10 106.2(5) . . ?
C12 C11 H11 126.9 . . ?
N4 C12 C11 108.1(5) . . ?
N4 C12 C13 122.5(6) . . ?
C11 C12 C13 129.4(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
N5 C15 C14 123.9(5) . . ?
N5 C15 C16 108.5(5) . . ?
C16 C15 C14 127.6(6) . . ?
C15 C16 H16 126.9 . . ?
C17 C16 C15 106.2(5) . . ?
C17 C16 H16 126.9 . . ?
N6 C17 C16 108.1(6) . . ?
N6 C17 C18 123.0(6) . . ?
C16 C17 C18 128.8(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
N9 C20 C19 122.5(5) . . ?
N9 C20 C21 109.4(5) . . ?
C21 C20 C19 128.1(5) . . ?
C20 C21 H21 127.0 . . ?
C22 C21 C20 106.0(5) . . ?
C22 C21 H21 127.0 . . ?
N10 C22 C21 108.3(5) . . ?
N10 C22 C23 122.4(6) . . ?
C21 C22 C23 129.3(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
N8 C25 C24 121.4(6) . . ?
N8 C25 C26 107.1(5) . . ?
C26 C25 C24 131.5(6) . . ?
C25 C26 H26 126.2 . . ?
C27 C26 C25 107.7(6) . . ?
C27 C26 H26 126.2 . . ?
N7 C27 C26 107.6(6) . . ?
N7 C27 C28 122.5(6) . . ?
C26 C27 C28 130.0(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N11 C29 Pt1 175.4(6) . . ?
N11 C30 C31 118.6(6) . . ?
C37 C30 N11 119.5(6) . . ?
C37 C30 C31 121.9(5) . . ?
C30 C31 C32 120.6(7) . . ?
C33 C31 C30 117.6(7) . . ?
C33 C31 C32 121.8(8) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33 118.8 . . ?
C31 C33 C34 122.3(6) . . ?
C34 C33 H33 118.8 . . ?
C33 C34 C35 121.5(6) . . ?
C33 C34 C36 118.0(6) . . ?
C36 C34 C35 120.6(6) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36 118.7 . . ?
C37 C36 C34 122.6(6) . . ?
C37 C36 H36 118.7 . . ?
C30 C37 C38 121.2(6) . . ?
C36 C37 C30 117.6(6) . . ?
C36 C37 C38 121.2(7) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 B1 H1 108(3) . . ?
N4 B1 N2 108.7(4) . . ?
N4 B1 H1 108(3) . . ?
N6 B1 N2 110.0(5) . . ?
N6 B1 N4 108.1(4) . . ?
N6 B1 H1 113(3) . . ?
N8 B2 N10 105.9(5) . . ?
N8 B2 H2A 110.6 . . ?
N8 B2 H2B 110.6 . . ?
N10 B2 H2A 110.6 . . ?
N10 B2 H2B 110.6 . . ?
H2A B2 H2B 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
Pt1 N7 2.110(4) . ?
Pt1 N9 2.055(4) . ?
Pt1 C1 1.942(5) . ?
Pt1 C29 1.919(6) . ?
W1 N1 2.296(5) . ?
W1 N3 2.235(4) . ?
W1 N5 2.224(4) . ?
W1 C1 1.834(5) . ?
W1 C2 1.992(6) . ?
W1 C3 1.979(7) . ?
O1 C2 1.130(8) . ?
O2 C3 1.147(9) . ?
N1 N2 1.368(6) . ?
N1 C5 1.345(7) . ?
N2 C7 1.344(8) . ?
N2 B1 1.551(7) . ?
N3 N4 1.376(6) . ?
N3 C10 1.335(7) . ?
N4 C12 1.351(7) . ?
N4 B1 1.546(7) . ?
N5 N6 1.376(6) . ?
N5 C15 1.336(7) . ?
N6 C17 1.338(7) . ?
N6 B1 1.540(7) . ?
N7 N8 1.368(7) . ?
N7 C27 1.344(8) . ?
N8 C25 1.349(8) . ?
N8 B2 1.549(9) . ?
N9 N10 1.376(6) . ?
N9 C20 1.321(7) . ?
N10 C22 1.351(7) . ?
N10 B2 1.573(9) . ?
N11 C29 1.138(8) . ?
N11 C30 1.402(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.490(8) . ?
C5 C6 1.390(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(8) . ?
C7 C8 1.492(9) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C10 1.483(9) . ?
C10 C11 1.402(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.370(10) . ?
C12 C13 1.513(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C15 1.493(9) . ?
C15 C16 1.415(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.374(10) . ?
C17 C18 1.512(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 C20 1.494(8) . ?
C20 C21 1.391(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(9) . ?
C22 C23 1.504(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C25 1.487(9) . ?
C25 C26 1.393(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.378(9) . ?
C27 C28 1.482(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 C31 1.407(10) . ?
C30 C37 1.401(9) . ?
C31 C32 1.495(10) . ?
C31 C33 1.378(9) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C34 1.390(10) . ?
C34 C35 1.521(8) . ?
C34 C36 1.393(9) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C37 1.376(9) . ?
C37 C38 1.488(9) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
B1 H1 1.11(5) . ?
B2 H2A 1.1500 . ?
B2 H2B 1.1500 . ?
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 N7 N8 C25 177.3(4) . . . . ?
Pt1 N7 N8 B2 4.1(6) . . . . ?
Pt1 N7 C27 C26 -176.7(4) . . . . ?
Pt1 N7 C27 C28 2.4(9) . . . . ?
Pt1 N9 N10 C22 -176.9(4) . . . . ?
Pt1 N9 N10 B2 -0.3(6) . . . . ?
Pt1 N9 C20 C19 -3.1(9) . . . . ?
Pt1 N9 C20 C21 176.6(4) . . . . ?
W1 N1 N2 C7 177.8(3) . . . . ?
W1 N1 N2 B1 -7.1(6) . . . . ?
W1 N1 C5 C4 3.5(8) . . . . ?
W1 N1 C5 C6 -177.9(4) . . . . ?
W1 N3 N4 C12 175.5(4) . . . . ?
W1 N3 N4 B1 -3.5(6) . . . . ?
W1 N3 C10 C9 7.0(9) . . . . ?
W1 N3 C10 C11 -174.6(4) . . . . ?
W1 N5 N6 C17 -178.9(4) . . . . ?
W1 N5 N6 B1 0.5(7) . . . . ?
W1 N5 C15 C14 -3.9(8) . . . . ?
W1 N5 C15 C16 177.9(4) . . . . ?
N1 N2 C7 C6 0.3(6) . . . . ?
N1 N2 C7 C8 -179.9(5) . . . . ?
N1 N2 B1 N4 63.7(6) . . . . ?
N1 N2 B1 N6 -54.4(6) . . . . ?
N1 C5 C6 C7 1.6(6) . . . . ?
N2 N1 C5 C4 -180.0(5) . . . . ?
N2 N1 C5 C6 -1.3(6) . . . . ?
N3 N4 C12 C11 0.2(6) . . . . ?
N3 N4 C12 C13 179.0(5) . . . . ?
N3 N4 B1 N2 -58.0(6) . . . . ?
N3 N4 B1 N6 61.4(6) . . . . ?
N3 C10 C11 C12 -1.1(7) . . . . ?
N4 N3 C10 C9 -177.2(5) . . . . ?
N4 N3 C10 C11 1.2(6) . . . . ?
N5 N6 C17 C16 0.8(7) . . . . ?
N5 N6 C17 C18 -177.5(6) . . . . ?
N5 N6 B1 N2 59.2(6) . . . . ?
N5 N6 B1 N4 -59.3(6) . . . . ?
N5 C15 C16 C17 1.4(7) . . . . ?
N6 N5 C15 C14 177.3(5) . . . . ?
N6 N5 C15 C16 -0.9(6) . . . . ?
N7 N8 C25 C24 177.9(5) . . . . ?
N7 N8 C25 C26 -0.6(6) . . . . ?
N7 N8 B2 N10 57.8(6) . . . . ?
N8 N7 C27 C26 -2.1(6) . . . . ?
N8 N7 C27 C28 177.0(5) . . . . ?
N8 C25 C26 C27 -0.7(7) . . . . ?
N9 N10 C22 C21 -0.7(7) . . . . ?
N9 N10 C22 C23 -180.0(6) . . . . ?
N9 N10 B2 N8 -61.4(7) . . . . ?
N9 C20 C21 C22 -0.2(7) . . . . ?
N10 N9 C20 C19 -179.8(5) . . . . ?
N10 N9 C20 C21 -0.2(6) . . . . ?
N11 C30 C31 C32 -0.2(11) . . . . ?
N11 C30 C31 C33 -178.8(6) . . . . ?
N11 C30 C37 C36 177.9(6) . . . . ?
N11 C30 C37 C38 -3.2(10) . . . . ?
C4 C5 C6 C7 -179.9(6) . . . . ?
C5 N1 N2 C7 0.6(6) . . . . ?
C5 N1 N2 B1 175.7(4) . . . . ?
C5 C6 C7 N2 -1.1(6) . . . . ?
C5 C6 C7 C8 179.1(6) . . . . ?
C7 N2 B1 N4 -122.2(5) . . . . ?
C7 N2 B1 N6 119.7(6) . . . . ?
C9 C10 C11 C12 177.3(6) . . . . ?
C10 N3 N4 C12 -0.9(6) . . . . ?
C10 N3 N4 B1 -179.8(5) . . . . ?
C10 C11 C12 N4 0.5(7) . . . . ?
C10 C11 C12 C13 -178.2(6) . . . . ?
C12 N4 B1 N2 123.3(6) . . . . ?
C12 N4 B1 N6 -117.3(6) . . . . ?
C14 C15 C16 C17 -176.8(6) . . . . ?
C15 N5 N6 C17 0.1(6) . . . . ?
C15 N5 N6 B1 179.5(5) . . . . ?
C15 C16 C17 N6 -1.3(7) . . . . ?
C15 C16 C17 C18 176.9(6) . . . . ?
C17 N6 B1 N2 -121.5(6) . . . . ?
C17 N6 B1 N4 119.9(6) . . . . ?
C19 C20 C21 C22 179.4(6) . . . . ?
C20 N9 N10 C22 0.6(6) . . . . ?
C20 N9 N10 B2 177.1(5) . . . . ?
C20 C21 C22 N10 0.5(7) . . . . ?
C20 C21 C22 C23 179.8(7) . . . . ?
C22 N10 B2 N8 114.1(7) . . . . ?
C24 C25 C26 C27 -178.9(6) . . . . ?
C25 N8 B2 N10 -113.4(6) . . . . ?
C25 C26 C27 N7 1.7(7) . . . . ?
C25 C26 C27 C28 -177.3(6) . . . . ?
C27 N7 N8 C25 1.7(6) . . . . ?
C27 N7 N8 B2 -171.4(5) . . . . ?
C30 C31 C33 C34 2.0(12) . . . . ?
C31 C30 C37 C36 -1.7(10) . . . . ?
C31 C30 C37 C38 177.1(7) . . . . ?
C31 C33 C34 C35 174.5(7) . . . . ?
C31 C33 C34 C36 -3.7(12) . . . . ?
C32 C31 C33 C34 -176.6(9) . . . . ?
C33 C34 C36 C37 2.8(11) . . . . ?
C34 C36 C37 C30 -0.2(10) . . . . ?
C34 C36 C37 C38 -179.0(7) . . . . ?
C35 C34 C36 C37 -175.4(7) . . . . ?
C37 C30 C31 C32 179.4(8) . . . . ?
C37 C30 C31 C33 0.8(10) . . . . ?
B1 N2 C7 C6 -174.2(5) . . . . ?
B1 N2 C7 C8 5.6(9) . . . . ?
B1 N4 C12 C11 179.0(5) . . . . ?
B1 N4 C12 C13 -2.2(9) . . . . ?
B1 N6 C17 C16 -178.5(6) . . . . ?
B1 N6 C17 C18 3.2(10) . . . . ?
B2 N8 C25 C24 -10.3(10) . . . . ?
B2 N8 C25 C26 171.3(6) . . . . ?
B2 N10 C22 C21 -176.6(6) . . . . ?
B2 N10 C22 C23 4.1(11) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.2093 -0.7836 -14.0304 0.0772 0.3326 0.9399
0.4025 1.0543 13.9142 -0.0861 -0.3699 -0.9251
-4.6392 -6.4518 4.1202 0.2090 0.8699 -0.4468
4.6877 6.5644 -2.8638 -0.2174 -0.9058 0.3637
-0.0260 15.5926 -0.2926 -0.9765 -0.1823 0.1150
0.2038 -15.5116 -1.4594 0.9830 0.1832 0.0091
