#------------------------------------------------------------------------------
#$Date: 2023-09-13 01:55:20 +0300 (Wed, 13 Sep 2023) $
#$Revision: 286308 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/39/7713927.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_7713927
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         'C46 H48 B Br N7 O2 P Pt W, C H Cl3'
_chemical_formula_sum            'C47 H49 B Br Cl3 N7 O2 P Pt W'
_chemical_formula_weight         1350.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc27zkzs
_audit_creation_date             2021-01-28
_audit_creation_method
;
Olex2 1.2
;
_audit_update_record
;
2021-05-21 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                91.074(2)
_cell_angle_beta                 103.031(2)
_cell_angle_gamma                93.835(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5314(3)
_cell_length_b                   16.2298(5)
_cell_length_c                   16.3030(5)
_cell_measurement_reflns_used    8899
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.5140
_cell_measurement_theta_min      3.9690
_cell_volume                     2450.02(13)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.968
_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    5.04    --  -36.95 -57.00 -60.00   83
  2  ω     33.00  90.00   1.00    5.04    --   36.95-125.00 -30.00   57
  3  ω    -30.00  54.00   1.00    5.04    --   36.95 -57.00 150.00   84
  4  ω     18.00  90.00   1.00    5.04    --   36.95  38.00 -60.00   72
  5  ω     19.00  97.00   1.00    5.04    --   36.95  38.00  60.00   78
  6  ω     30.00  90.00   1.00    5.04    --   36.95-125.00 150.00   60
  7  ω     21.00 102.00   1.00    5.04    --   36.95  57.00  90.00   81
  8  ω     43.00 103.00   1.00   19.14    --  111.00 -38.00  60.00   60
  9  ω     46.00 109.00   1.00   19.14    --  111.00-111.00 120.00   63
 10  ω     43.00  85.00   1.00   19.14    --  111.00 -77.00 -60.00   42
 11  ω    105.00 147.00   1.00   19.14    --  111.00 111.00 150.00   42
 12  ω     41.00 108.00   1.00   19.14    --  111.00-111.00  30.00   67
 13  ω     47.00 109.00   1.00   19.14    --  111.00-111.00 -60.00   62
 14  ω     59.00 124.00   1.00   19.14    --  111.00 -38.00 -30.00   65
 15  ω    104.00 130.00   1.00   19.14    --  111.00 -38.00 120.00   26
 16  ω     47.00  91.00   1.00   19.14    --  111.00 -38.00 120.00   44
 17  ω     43.00 130.00   1.00   19.14    --  111.00 -38.00-150.00   87
 18  ω    101.00 150.00   1.00   19.14    --  111.00  64.00-150.00   49
 19  ω    102.00 138.00   1.00   19.14    --  111.00 -77.00 -60.00   36
 20  ω     52.00 137.00   1.00   19.14    --  111.00 -77.00 120.00   85
 21  ω     44.00 174.00   1.00   19.14    --  111.00   0.00   0.00  130
;
_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      0.1458038000
_diffrn_orient_matrix_UB_12      -0.0299270000
_diffrn_orient_matrix_UB_13      0.0466630000
_diffrn_orient_matrix_UB_21      -0.0271032000
_diffrn_orient_matrix_UB_22      -0.0783192000
_diffrn_orient_matrix_UB_23      -0.0578540000
_diffrn_orient_matrix_UB_31      0.0753509000
_diffrn_orient_matrix_UB_32      0.0450783000
_diffrn_orient_matrix_UB_33      -0.0624065000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16050
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.797
_diffrn_reflns_theta_min         3.832
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.671
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_description       plate
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.041
_refine_diff_density_max         1.456
_refine_diff_density_min         -1.803
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         9597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0467P)²+0.5530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8386
_reflns_number_total             9597
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02649c2.cif
_cod_data_source_block           lb039_faces
_cod_database_code               7713927
_publcif_datablock.id            {ea1f09ba-5b52-4342-ac19-53fac3e4039f}
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         BrC48Cl3N2O2PPtW
_chemical_oxdiff_usercomment     'ch/nhex vap diff'
_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.
;
_reflns_odcompleteness_completeness 99.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C60(H60)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C16(H16), C23(H23), C26(H26), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C51(H51),
  C52(H52), C53(H53), C54(H54), C55(H55)
2.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), C22(H22A,H22B,H22C), C25(H25A,H25B,
 H25C), C28(H28A,H28B,H28C)
;
_ins_header
;
TITL LB039_faces in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184   9.531401  16.229830  16.303031  91.0737 103.0311  93.8349
ZERR    2.00   0.000255   0.000471   0.000457   0.0023   0.0023   0.0023
LATT  1
SFAC C N O P Cl Br W Pt
UNIT 96.00 4.00 4.00 2.00 6.00 2.00 2.00 2.00
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 1.239
_oxdiff_exptl_absorpt_empirical_full_min 0.871
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.54870(2) 0.27652(2) 0.83279(2) 0.01921(6) Uani 1 1 d . . . . .
W1 W 0.26597(2) 0.20051(2) 0.64059(2) 0.01712(6) Uani 1 1 d . . . . .
Br1 Br 0.69650(6) 0.32258(4) 0.97715(3) 0.03733(13) Uani 1 1 d . . . . .
P1 P 0.66685(12) 0.37927(7) 0.77239(7) 0.0209(2) Uani 1 1 d . . . . .
O1 O 0.3690(5) 0.0298(2) 0.7072(3) 0.0350(8) Uani 1 1 d . . . . .
O2 O 0.0906(5) 0.2007(3) 0.7816(3) 0.0384(9) Uani 1 1 d . . . . .
N1 N 0.0615(4) 0.1439(2) 0.5465(2) 0.0185(7) Uani 1 1 d . . . . .
N2 N 0.0273(4) 0.1736(2) 0.4665(2) 0.0197(7) Uani 1 1 d . . . . .
N3 N 0.3587(4) 0.1824(2) 0.5280(2) 0.0204(7) Uani 1 1 d . . . . .
N4 N 0.2807(4) 0.1964(3) 0.4486(2) 0.0211(8) Uani 1 1 d . . . . .
N5 N 0.1889(4) 0.3144(2) 0.5755(2) 0.0201(7) Uani 1 1 d . . . . .
N6 N 0.1538(4) 0.3158(2) 0.4892(2) 0.0206(7) Uani 1 1 d . . . . .
N7 N 0.4152(5) 0.1402(3) 0.9307(3) 0.0264(8) Uani 1 1 d . . . . .
C1 C 0.4160(5) 0.2419(3) 0.7268(3) 0.0229(9) Uani 1 1 d . . . . .
C2 C 0.3297(5) 0.0925(3) 0.6821(3) 0.0237(9) Uani 1 1 d . . . . .
C3 C 0.1526(5) 0.2030(3) 0.7286(3) 0.0265(10) Uani 1 1 d . . . . .
C4 C -0.0478(5) 0.0416(3) 0.6312(3) 0.0270(10) Uani 1 1 d . . . . .
H4A H 0.048541 0.029844 0.658552 0.040 Uiso 1 1 calc GR . . . .
H4B H -0.106683 -0.009185 0.616821 0.040 Uiso 1 1 calc GR . . . .
H4C H -0.087468 0.074904 0.668412 0.040 Uiso 1 1 calc GR . . . .
C5 C -0.0445(5) 0.0875(3) 0.5527(3) 0.0193(8) Uani 1 1 d . . . . .
C6 C -0.1477(5) 0.0797(3) 0.4758(3) 0.0234(9) Uani 1 1 d . . . . .
H6 H -0.231494 0.044675 0.463066 0.028 Uiso 1 1 calc R . . . .
C7 C -0.0993(5) 0.1346(3) 0.4236(3) 0.0230(9) Uani 1 1 d . . . . .
C8 C -0.1667(6) 0.1537(4) 0.3337(3) 0.0308(11) Uani 1 1 d . . . . .
H8A H -0.172965 0.212320 0.329036 0.046 Uiso 1 1 calc GR . . . .
H8B H -0.261676 0.126352 0.317413 0.046 Uiso 1 1 calc GR . . . .
H8C H -0.108156 0.134736 0.297346 0.046 Uiso 1 1 calc GR . . . .
C9 C 0.5928(6) 0.1265(4) 0.5932(3) 0.0324(11) Uani 1 1 d . . . . .
H9A H 0.590732 0.161832 0.640807 0.049 Uiso 1 1 calc GR . . . .
H9B H 0.685346 0.134426 0.579395 0.049 Uiso 1 1 calc GR . . . .
H9C H 0.576271 0.069938 0.606811 0.049 Uiso 1 1 calc GR . . . .
C10 C 0.4775(5) 0.1474(3) 0.5196(3) 0.0256(10) Uani 1 1 d . . . . .
C11 C 0.4749(6) 0.1373(3) 0.4340(3) 0.0302(11) Uani 1 1 d . . . . .
H11 H 0.544517 0.114355 0.410701 0.036 Uiso 1 1 calc R . . . .
C12 C 0.3493(6) 0.1680(3) 0.3908(3) 0.0277(10) Uani 1 1 d . . . . .
C13 C 0.2915(7) 0.1729(4) 0.2979(3) 0.0396(14) Uani 1 1 d . . . . .
H13A H 0.201377 0.140117 0.281599 0.059 Uiso 1 1 calc GR . . . .
H13B H 0.359347 0.152355 0.268562 0.059 Uiso 1 1 calc GR . . . .
H13C H 0.276517 0.229336 0.284017 0.059 Uiso 1 1 calc GR . . . .
C14 C 0.2111(6) 0.4145(3) 0.6967(3) 0.0294(10) Uani 1 1 d . . . . .
H14A H 0.123531 0.402816 0.715360 0.044 Uiso 1 1 calc GR . . . .
H14B H 0.240692 0.472247 0.705818 0.044 Uiso 1 1 calc GR . . . .
H14C H 0.285397 0.382652 0.727760 0.044 Uiso 1 1 calc GR . . . .
C15 C 0.1859(5) 0.3922(3) 0.6049(3) 0.0229(9) Uani 1 1 d . . . . .
C16 C 0.1516(6) 0.4443(3) 0.5365(3) 0.0283(10) Uani 1 1 d . . . . .
H16 H 0.144595 0.501118 0.538714 0.034 Uiso 1 1 calc R . . . .
C17 C 0.1304(5) 0.3933(3) 0.4650(3) 0.0265(10) Uani 1 1 d . . . . .
C18 C 0.0865(7) 0.4159(4) 0.3740(4) 0.0364(12) Uani 1 1 d . . . . .
H18A H 0.148048 0.391468 0.342633 0.055 Uiso 1 1 calc GR . . . .
H18B H 0.095490 0.474945 0.370179 0.055 Uiso 1 1 calc GR . . . .
H18C H -0.011871 0.395845 0.351175 0.055 Uiso 1 1 calc GR . . . .
C19 C 0.4581(5) 0.1899(3) 0.8913(3) 0.0244(10) Uani 1 1 d . . . . .
C20 C 0.3759(6) 0.0847(3) 0.9874(3) 0.0265(10) Uani 1 1 d . . . . .
C21 C 0.2670(6) 0.0228(3) 0.9584(3) 0.0317(11) Uani 1 1 d . . . . .
C22 C 0.1906(8) 0.0130(4) 0.8670(4) 0.0446(15) Uani 1 1 d . . . . .
H22A H 0.143335 0.062223 0.849537 0.067 Uiso 1 1 calc GR . . . .
H22B H 0.120073 -0.033286 0.859441 0.067 Uiso 1 1 calc GR . . . .
H22C H 0.259478 0.003655 0.833608 0.067 Uiso 1 1 calc GR . . . .
C23 C 0.2286(7) -0.0300(4) 1.0178(4) 0.0375(12) Uani 1 1 d . . . . .
H23 H 0.156526 -0.072128 0.999925 0.045 Uiso 1 1 calc R . . . .
C24 C 0.2954(7) -0.0211(4) 1.1029(4) 0.0352(12) Uani 1 1 d . . . . .
C25 C 0.2497(8) -0.0780(4) 1.1657(4) 0.0458(15) Uani 1 1 d . . . . .
H25A H 0.324762 -0.114008 1.186207 0.069 Uiso 1 1 calc GR . . . .
H25B H 0.162830 -0.110283 1.138936 0.069 Uiso 1 1 calc GR . . . .
H25C H 0.232393 -0.045769 1.211957 0.069 Uiso 1 1 calc GR . . . .
C26 C 0.4045(7) 0.0397(3) 1.1287(3) 0.0330(11) Uani 1 1 d . . . . .
H26 H 0.451374 0.044351 1.185290 0.040 Uiso 1 1 calc R . . . .
C27 C 0.4475(6) 0.0948(3) 1.0730(3) 0.0300(11) Uani 1 1 d . . . . .
C28 C 0.5629(8) 0.1632(4) 1.1015(4) 0.0452(15) Uani 1 1 d . . . . .
H28A H 0.633913 0.160818 1.068243 0.068 Uiso 1 1 calc GR . . . .
H28B H 0.607990 0.157038 1.159742 0.068 Uiso 1 1 calc GR . . . .
H28C H 0.520768 0.215403 1.094723 0.068 Uiso 1 1 calc GR . . . .
C30 C 0.6774(5) 0.3608(3) 0.6635(3) 0.0245(9) Uani 1 1 d . . . . .
C31 C 0.5571(5) 0.3689(3) 0.5977(3) 0.0284(10) Uani 1 1 d . . . . .
H31 H 0.472101 0.385672 0.609431 0.034 Uiso 1 1 calc R . . . .
C32 C 0.5636(6) 0.3521(4) 0.5156(4) 0.0349(12) Uani 1 1 d . . . . .
H32 H 0.483199 0.357848 0.472171 0.042 Uiso 1 1 calc R . . . .
C33 C 0.6914(6) 0.3265(4) 0.4972(3) 0.0367(12) Uani 1 1 d . . . . .
H33 H 0.695458 0.315026 0.441676 0.044 Uiso 1 1 calc R . . . .
C34 C 0.8100(6) 0.3183(4) 0.5613(3) 0.0327(11) Uani 1 1 d . . . . .
H34 H 0.894709 0.301648 0.549026 0.039 Uiso 1 1 calc R . . . .
C35 C 0.8049(5) 0.3349(3) 0.6453(3) 0.0276(10) Uani 1 1 d . . . . .
H35 H 0.885333 0.328691 0.688545 0.033 Uiso 1 1 calc R . . . .
C40 C 0.8536(5) 0.4041(3) 0.8271(3) 0.0254(9) Uani 1 1 d . . . . .
C41 C 0.9429(6) 0.3403(3) 0.8542(3) 0.0291(10) Uani 1 1 d . . . . .
H41 H 0.906235 0.285495 0.845179 0.035 Uiso 1 1 calc R . . . .
C42 C 1.0877(6) 0.3593(4) 0.8950(3) 0.0350(12) Uani 1 1 d . . . . .
H42 H 1.148092 0.316934 0.911079 0.042 Uiso 1 1 calc R . . . .
C43 C 1.1412(6) 0.4404(4) 0.9113(4) 0.0392(13) Uani 1 1 d . . . . .
H43 H 1.236114 0.452642 0.940738 0.047 Uiso 1 1 calc R . . . .
C44 C 1.0534(7) 0.5035(4) 0.8838(4) 0.0445(15) Uani 1 1 d . . . . .
H44 H 1.090288 0.558192 0.893809 0.053 Uiso 1 1 calc R . . . .
C45 C 0.9109(6) 0.4859(4) 0.8415(4) 0.0365(12) Uani 1 1 d . . . . .
H45 H 0.853173 0.528827 0.822596 0.044 Uiso 1 1 calc R . . . .
C50 C 0.5792(5) 0.4760(3) 0.7751(3) 0.0265(10) Uani 1 1 d . . . . .
C51 C 0.5686(6) 0.5325(3) 0.7116(4) 0.0329(11) Uani 1 1 d . . . . .
H51 H 0.607410 0.522076 0.665326 0.039 Uiso 1 1 calc R . . . .
C52 C 0.4994(7) 0.6052(4) 0.7172(4) 0.0401(13) Uani 1 1 d . . . . .
H52 H 0.491902 0.643025 0.674615 0.048 Uiso 1 1 calc R . . . .
C53 C 0.4417(7) 0.6205(4) 0.7870(4) 0.0406(13) Uani 1 1 d . . . . .
H53 H 0.393591 0.668062 0.790077 0.049 Uiso 1 1 calc R . . . .
C54 C 0.4558(6) 0.5656(4) 0.8512(4) 0.0382(13) Uani 1 1 d . . . . .
H54 H 0.420461 0.577130 0.898601 0.046 Uiso 1 1 calc R . . . .
C55 C 0.5229(6) 0.4926(4) 0.8452(4) 0.0328(11) Uani 1 1 d . . . . .
H55 H 0.530211 0.454988 0.888027 0.039 Uiso 1 1 calc R . . . .
B1 B 0.1345(6) 0.2343(3) 0.4363(3) 0.0208(10) Uani 1 1 d . . . . .
H1 H 0.088(6) 0.250(3) 0.372(3) 0.013(12) Uiso 1 1 d . . . . .
Cl1 Cl 0.9118(2) 0.82813(14) 0.9674(2) 0.0960(10) Uani 1 1 d . . . . .
Cl2 Cl 0.7742(2) 0.67892(11) 0.88683(12) 0.0534(4) Uani 1 1 d . . . . .
Cl3 Cl 1.0309(2) 0.7498(2) 0.84030(14) 0.0817(8) Uani 1 1 d . . . . .
C60 C 0.9421(7) 0.7345(4) 0.9218(4) 0.0423(14) Uani 1 1 d . . . . .
H60 H 1.002236 0.703038 0.965224 0.051 Uiso 1 1 calc R . . . .
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D1CC03310G 2021
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -10 -1 0.0321
1 10 0 0.0174
4 0 -10 0.0379
-4 -1 9 0.0495
-5 3 -4 0.0295
-5 -4 7 0.0527
4 4 -8 0.0242
5 -3 4 0.0092
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 Br1 90.42(3) . . ?
C1 Pt1 Br1 173.62(13) . . ?
C1 Pt1 P1 93.51(14) . . ?
C1 Pt1 C19 90.25(19) . . ?
C19 Pt1 Br1 85.90(13) . . ?
C19 Pt1 P1 176.18(13) . . ?
N3 W1 N1 80.67(14) . . ?
N3 W1 N5 83.13(14) . . ?
N5 W1 N1 80.32(14) . . ?
C1 W1 N1 172.26(17) . . ?
C1 W1 N3 106.67(17) . . ?
C1 W1 N5 102.68(17) . . ?
C1 W1 C2 83.54(19) . . ?
C1 W1 C3 83.7(2) . . ?
C2 W1 N1 94.16(16) . . ?
C2 W1 N3 90.19(17) . . ?
C2 W1 N5 171.93(16) . . ?
C2 W1 C3 88.1(2) . . ?
C3 W1 N1 88.87(17) . . ?
C3 W1 N3 169.25(18) . . ?
C3 W1 N5 97.64(17) . . ?
C30 P1 Pt1 116.80(16) . . ?
C30 P1 C50 106.4(2) . . ?
C40 P1 Pt1 114.19(17) . . ?
C40 P1 C30 103.6(2) . . ?
C40 P1 C50 104.9(2) . . ?
C50 P1 Pt1 109.91(17) . . ?
N2 N1 W1 119.0(3) . . ?
C5 N1 W1 133.8(3) . . ?
C5 N1 N2 107.1(4) . . ?
N1 N2 B1 120.2(4) . . ?
C7 N2 N1 109.1(4) . . ?
C7 N2 B1 130.4(4) . . ?
N4 N3 W1 121.0(3) . . ?
C10 N3 W1 131.0(3) . . ?
C10 N3 N4 107.3(4) . . ?
N3 N4 B1 120.4(4) . . ?
C12 N4 N3 109.6(4) . . ?
C12 N4 B1 129.9(4) . . ?
N6 N5 W1 120.6(3) . . ?
C15 N5 W1 131.5(3) . . ?
C15 N5 N6 107.3(4) . . ?
N5 N6 B1 120.0(4) . . ?
C17 N6 N5 109.6(4) . . ?
C17 N6 B1 130.2(4) . . ?
C19 N7 C20 172.6(5) . . ?
W1 C1 Pt1 168.0(3) . . ?
O1 C2 W1 178.9(4) . . ?
O2 C3 W1 176.2(5) . . ?
N1 C5 C4 123.4(4) . . ?
N1 C5 C6 109.6(4) . . ?
C6 C5 C4 127.0(4) . . ?
C7 C6 C5 105.8(4) . . ?
N2 C7 C6 108.4(4) . . ?
N2 C7 C8 122.1(5) . . ?
C6 C7 C8 129.5(5) . . ?
N3 C10 C9 122.8(4) . . ?
N3 C10 C11 109.1(4) . . ?
C11 C10 C9 128.1(4) . . ?
C12 C11 C10 106.6(4) . . ?
N4 C12 C11 107.3(4) . . ?
N4 C12 C13 123.1(5) . . ?
C11 C12 C13 129.6(5) . . ?
N5 C15 C14 122.9(5) . . ?
N5 C15 C16 109.1(4) . . ?
C16 C15 C14 128.0(4) . . ?
C17 C16 C15 105.7(4) . . ?
N6 C17 C16 108.4(5) . . ?
N6 C17 C18 123.1(5) . . ?
C16 C17 C18 128.5(5) . . ?
N7 C19 Pt1 174.4(4) . . ?
N7 C20 C27 118.2(5) . . ?
C21 C20 N7 119.4(5) . . ?
C21 C20 C27 122.4(5) . . ?
C20 C21 C22 122.0(5) . . ?
C20 C21 C23 117.4(5) . . ?
C23 C21 C22 120.6(5) . . ?
C24 C23 C21 121.8(6) . . ?
C23 C24 C25 120.6(6) . . ?
C26 C24 C23 118.8(5) . . ?
C26 C24 C25 120.6(6) . . ?
C24 C26 C27 122.4(5) . . ?
C20 C27 C28 120.4(5) . . ?
C26 C27 C20 117.1(5) . . ?
C26 C27 C28 122.5(5) . . ?
C31 C30 P1 120.4(4) . . ?
C31 C30 C35 119.4(5) . . ?
C35 C30 P1 120.1(4) . . ?
C32 C31 C30 120.4(5) . . ?
C31 C32 C33 120.3(5) . . ?
C34 C33 C32 119.8(5) . . ?
C33 C34 C35 120.6(5) . . ?
C34 C35 C30 119.5(5) . . ?
C41 C40 P1 119.6(4) . . ?
C45 C40 P1 121.2(4) . . ?
C45 C40 C41 119.1(5) . . ?
C40 C41 C42 119.7(5) . . ?
C43 C42 C41 120.4(5) . . ?
C42 C43 C44 119.8(5) . . ?
C43 C44 C45 120.5(6) . . ?
C44 C45 C40 120.3(6) . . ?
C51 C50 P1 122.8(4) . . ?
C51 C50 C55 119.7(5) . . ?
C55 C50 P1 117.5(4) . . ?
C50 C51 C52 120.0(6) . . ?
C53 C52 C51 119.7(6) . . ?
C54 C53 C52 120.3(5) . . ?
C53 C54 C55 120.0(6) . . ?
C54 C55 C50 120.2(6) . . ?
N2 B1 N6 109.3(4) . . ?
N4 B1 N2 109.0(4) . . ?
N4 B1 N6 109.1(4) . . ?
Cl1 C60 Cl2 107.6(3) . . ?
Cl3 C60 Cl1 111.8(4) . . ?
Cl3 C60 Cl2 111.8(4) . . ?
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 Br1 2.5260(6) . ?
Pt1 P1 2.3087(12) . ?
Pt1 C1 1.946(5) . ?
Pt1 C19 1.972(5) . ?
W1 N1 2.314(4) . ?
W1 N3 2.232(4) . ?
W1 N5 2.233(4) . ?
W1 C1 1.844(5) . ?
W1 C2 1.975(5) . ?
W1 C3 1.982(5) . ?
P1 C30 1.821(5) . ?
P1 C40 1.817(5) . ?
P1 C50 1.831(5) . ?
O1 C2 1.158(6) . ?
O2 C3 1.152(7) . ?
N1 N2 1.376(5) . ?
N1 C5 1.340(6) . ?
N2 C7 1.359(6) . ?
N2 B1 1.539(6) . ?
N3 N4 1.371(5) . ?
N3 C10 1.333(6) . ?
N4 C12 1.354(6) . ?
N4 B1 1.534(6) . ?
N5 N6 1.373(5) . ?
N5 C15 1.346(6) . ?
N6 C17 1.343(6) . ?
N6 B1 1.543(6) . ?
N7 C19 1.151(7) . ?
N7 C20 1.397(7) . ?
C4 C5 1.497(6) . ?
C5 C6 1.405(6) . ?
C6 C7 1.372(7) . ?
C7 C8 1.509(6) . ?
C9 C10 1.495(7) . ?
C10 C11 1.397(7) . ?
C11 C12 1.374(7) . ?
C12 C13 1.495(7) . ?
C14 C15 1.494(7) . ?
C15 C16 1.405(7) . ?
C16 C17 1.385(7) . ?
C17 C18 1.508(7) . ?
C20 C21 1.390(8) . ?
C20 C27 1.410(7) . ?
C21 C22 1.504(8) . ?
C21 C23 1.398(8) . ?
C23 C24 1.390(8) . ?
C24 C25 1.506(7) . ?
C24 C26 1.373(9) . ?
C26 C27 1.392(8) . ?
C27 C28 1.498(9) . ?
C30 C31 1.398(7) . ?
C30 C35 1.403(7) . ?
C31 C32 1.377(8) . ?
C32 C33 1.405(8) . ?
C33 C34 1.372(8) . ?
C34 C35 1.402(7) . ?
C40 C41 1.399(7) . ?
C40 C45 1.397(7) . ?
C41 C42 1.402(7) . ?
C42 C43 1.378(9) . ?
C43 C44 1.383(9) . ?
C44 C45 1.386(8) . ?
C50 C51 1.386(8) . ?
C50 C55 1.398(7) . ?
C51 C52 1.401(8) . ?
C52 C53 1.395(9) . ?
C53 C54 1.378(9) . ?
C54 C55 1.395(8) . ?
Cl1 C60 1.750(7) . ?
Cl2 C60 1.753(7) . ?
Cl3 C60 1.742(7) . ?
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
-0.2662 -10.3300 -1.2271 0.2131 0.8872 -0.4091
0.8203 10.3130 -0.1762 -0.1973 -0.8197 0.5377
3.7810 -0.3403 -9.6167 0.1127 0.4805 0.8697
-3.8298 -0.9684 9.4994 -0.0861 -0.3699 -0.9251
-4.7606 3.1785 -4.3063 -0.9902 0.1292 0.0533
-4.5290 -4.1413 7.2383 -0.1986 0.0283 -0.9797
4.2797 4.3582 -7.5436 0.1416 -0.0209 0.9897
4.9268 -2.9689 3.9503 0.9915 -0.1296 -0.0091
