#------------------------------------------------------------------------------
#$Date: 2023-09-13 01:55:20 +0300 (Wed, 13 Sep 2023) $
#$Revision: 286308 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/39/7713924.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_7713924
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         'C54 H52 B Br N6 O2 P2 Pt W'
_chemical_formula_sum            'C54 H52 B Br N6 O2 P2 Pt W'
_chemical_formula_weight         1348.61
_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   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc24r907
_audit_creation_date             2019-03-21
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-06 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.6360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.59230(10)
_cell_length_b                   22.6404(4)
_cell_length_c                   23.4154(3)
_cell_measurement_reflns_used    8021
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.5750
_cell_measurement_theta_min      4.7470
_cell_volume                     5027.55(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_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 0.995
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00 106.00   1.00    4.00    --   37.20  38.00 120.00   85
  2  ω    -11.00  54.00   1.00    4.00    --   37.20 -57.00-120.00   65
  3  ω    -24.00  65.00   1.00    4.00    --   37.20 -19.00  90.00   89
  4  ω      7.00  76.00   1.00    4.00    --   37.20 -99.00   0.00   69
  5  ω     58.00 131.00   1.00   12.00    --  111.00 -25.00   0.00   73
  6  ω     59.00 109.00   1.00   12.00    --  111.00-111.00  30.00   50
  7  ω     63.00 117.00   1.00   12.00    --  111.00 -38.00 -60.00   54
  8  ω     52.00 106.00   1.00   12.00    --  111.00 -92.00 -90.00   54
  9  ω     41.00  84.00   1.00   12.00    --  111.00-111.00  90.00   43
 10  ω    124.00 175.00   1.00   12.00    --  111.00  77.00  30.00   51
 11  ω     41.00 133.00   1.00   12.00    --  111.00 -25.00  90.00   92
 12  ω     45.00 128.00   1.00   12.00    --  111.00 -50.00-120.00   83
;
_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      0.0492435000
_diffrn_orient_matrix_UB_12      -0.0638859000
_diffrn_orient_matrix_UB_13      -0.0076447000
_diffrn_orient_matrix_UB_21      0.1077450000
_diffrn_orient_matrix_UB_22      0.0224288000
_diffrn_orient_matrix_UB_23      -0.0375603000
_diffrn_orient_matrix_UB_31      0.1111834000
_diffrn_orient_matrix_UB_32      0.0065154000
_diffrn_orient_matrix_UB_33      0.0544205000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18731
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.753
_diffrn_reflns_theta_min         3.819
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.205
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_description       plate
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.854
_refine_diff_density_min         -2.477
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         9886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0371
_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)+(0.0527P)²+13.7141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0979
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8545
_reflns_number_total             9886
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02649c2.cif
_cod_data_source_block           2b
_cod_database_code               7713924
_publcif_datablock.id            {3da3ee68-6444-4c9d-8da2-df66d939449c}
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C52 H52 B1 N6 P2 Br W1 Pt1'
_chemical_oxdiff_usercomment     'True evap. Ether/n-pent'
_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 99.25
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C23(H23), C33(H33), C42(H42), C43(H43), C44(H44), C45(H45),
 C46(H46), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C62(H62), C63(H63),
  C64(H64), C65(H65), C66(H66), C72(H72), C73(H73), C74(H74), C75(H75),
 C76(H76), C82(H82), C83(H83), C84(H84), C85(H85), C86(H86), C92(H92), C93(H93),
  C94(H94), C95(H95), C96(H96)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C25(H25A,H25B,
 H25C), C31(H31A,H31B,H31C), C35(H35A,H35B,H35C)
;
_ins_header
;
TITL LB003_scale in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184   9.592335  22.640353  23.415446  90.0000  98.6362  90.0000
ZERR    4.00   0.000113   0.000357   0.000295   0.0000   0.0011   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H B N P Br W Pt
UNIT 208.00 208.00 4.00 24.00 8.00 4.00 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 1.267
_oxdiff_exptl_absorpt_empirical_full_min 0.865
_publcif_funding_html
;
;
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 0.74375(2) 0.19497(2) 0.67214(2) 0.01403(7) Uani 1 1 d . . . . .
W1 W 0.89674(2) 0.32776(2) 0.60649(2) 0.01415(7) Uani 1 1 d . . . . .
Br1 Br 0.71064(8) 0.10240(3) 0.72892(3) 0.03324(15) Uani 1 1 d . . . . .
P1 P 0.75413(13) 0.13000(6) 0.59592(5) 0.0147(2) Uani 1 1 d . . . . .
P2 P 0.65442(14) 0.24792(6) 0.74368(6) 0.0171(3) Uani 1 1 d . . . . .
O1 O 1.1502(5) 0.2395(2) 0.6122(2) 0.0364(11) Uani 1 1 d . . . . .
O2 O 0.7637(5) 0.2926(2) 0.48047(18) 0.0291(9) Uani 1 1 d . . . . .
N1 N 1.0296(5) 0.3966(2) 0.56508(19) 0.0185(9) Uani 1 1 d . . . . .
N2 N 1.0367(5) 0.4534(2) 0.58517(19) 0.0183(9) Uani 1 1 d . . . . .
N3 N 0.9976(5) 0.3752(2) 0.68550(19) 0.0177(9) Uani 1 1 d . . . . .
N4 N 1.0004(5) 0.4361(2) 0.68701(19) 0.0180(9) Uani 1 1 d . . . . .
N5 N 0.7465(5) 0.40313(19) 0.59826(19) 0.0180(9) Uani 1 1 d . . . . .
N6 N 0.7928(5) 0.4596(2) 0.61194(19) 0.0182(9) Uani 1 1 d . . . . .
C1 C 0.8046(5) 0.2657(2) 0.6368(2) 0.0178(10) Uani 1 1 d . . . . .
C2 C 1.0541(6) 0.2718(3) 0.6095(2) 0.0244(12) Uani 1 1 d . . . . .
C3 C 0.8134(6) 0.3023(2) 0.5277(3) 0.0210(11) Uani 1 1 d . . . . .
C11 C 1.1363(7) 0.3369(3) 0.4937(3) 0.0299(13) Uani 1 1 d . . . . .
H11A H 1.187257 0.308491 0.519289 0.045 Uiso 1 1 calc GR . . . .
H11B H 1.188172 0.345370 0.462682 0.045 Uiso 1 1 calc GR . . . .
H11C H 1.045571 0.321080 0.478306 0.045 Uiso 1 1 calc GR . . . .
C12 C 1.1176(6) 0.3924(3) 0.5263(2) 0.0213(11) Uani 1 1 d . . . . .
C13 C 1.1842(6) 0.4467(3) 0.5216(2) 0.0236(11) Uani 1 1 d . . . . .
H13 H 1.250498 0.455619 0.497779 0.028 Uiso 1 1 calc R . . . .
C14 C 1.1318(6) 0.4842(3) 0.5595(2) 0.0207(11) Uani 1 1 d . . . . .
C15 C 1.1675(7) 0.5477(3) 0.5723(3) 0.0314(14) Uani 1 1 d . . . . .
H15A H 1.082561 0.569491 0.574561 0.047 Uiso 1 1 calc GR . . . .
H15B H 1.213420 0.563848 0.542069 0.047 Uiso 1 1 calc GR . . . .
H15C H 1.229269 0.550590 0.608441 0.047 Uiso 1 1 calc GR . . . .
C21 C 1.0853(6) 0.2925(3) 0.7509(3) 0.0254(12) Uani 1 1 d . . . . .
H21A H 1.003237 0.270732 0.734304 0.038 Uiso 1 1 calc GR . . . .
H21B H 1.100502 0.287250 0.792011 0.038 Uiso 1 1 calc GR . . . .
H21C H 1.165963 0.278399 0.735159 0.038 Uiso 1 1 calc GR . . . .
C22 C 1.0639(6) 0.3564(3) 0.7371(2) 0.0194(10) Uani 1 1 d . . . . .
C23 C 1.1077(6) 0.4051(3) 0.7714(3) 0.0255(12) Uani 1 1 d . . . . .
H23 H 1.154532 0.404378 0.809125 0.031 Uiso 1 1 calc R . . . .
C24 C 1.0686(6) 0.4545(3) 0.7387(2) 0.0219(11) Uani 1 1 d . . . . .
C25 C 1.0959(7) 0.5179(3) 0.7526(3) 0.0320(14) Uani 1 1 d . . . . .
H25A H 1.169532 0.532076 0.732571 0.048 Uiso 1 1 calc GR . . . .
H25B H 1.124213 0.522364 0.793480 0.048 Uiso 1 1 calc GR . . . .
H25C H 1.011470 0.540307 0.740759 0.048 Uiso 1 1 calc GR . . . .
C31 C 0.5217(6) 0.3532(3) 0.5597(3) 0.0304(13) Uani 1 1 d . . . . .
H31A H 0.516950 0.347192 0.518880 0.046 Uiso 1 1 calc GR . . . .
H31B H 0.428408 0.358998 0.568806 0.046 Uiso 1 1 calc GR . . . .
H31C H 0.563359 0.319120 0.579978 0.046 Uiso 1 1 calc GR . . . .
C32 C 0.6104(6) 0.4068(3) 0.5777(2) 0.0220(11) Uani 1 1 d . . . . .
C33 C 0.5672(6) 0.4653(3) 0.5779(3) 0.0253(12) Uani 1 1 d . . . . .
H33 H 0.477055 0.479656 0.565226 0.030 Uiso 1 1 calc R . . . .
C34 C 0.6826(6) 0.4978(3) 0.6003(2) 0.0223(11) Uani 1 1 d . . . . .
C35 C 0.6933(7) 0.5619(3) 0.6142(3) 0.0317(14) Uani 1 1 d . . . . .
H35A H 0.686783 0.567580 0.654385 0.048 Uiso 1 1 calc GR . . . .
H35B H 0.617879 0.582685 0.591068 0.048 Uiso 1 1 calc GR . . . .
H35C H 0.782091 0.576735 0.606267 0.048 Uiso 1 1 calc GR . . . .
C41 C 0.7655(6) 0.2530(3) 0.8137(2) 0.0229(12) Uani 1 1 d . . . . .
C42 C 0.7430(7) 0.2961(3) 0.8542(3) 0.0310(14) Uani 1 1 d . . . . .
H42 H 0.673775 0.324755 0.844802 0.037 Uiso 1 1 calc R . . . .
C43 C 0.8253(7) 0.2959(3) 0.9090(3) 0.0359(16) Uani 1 1 d . . . . .
H43 H 0.810432 0.324650 0.935823 0.043 Uiso 1 1 calc R . . . .
C44 C 0.9265(7) 0.2543(3) 0.9234(3) 0.0349(15) Uani 1 1 d . . . . .
H44 H 0.979831 0.254543 0.960010 0.042 Uiso 1 1 calc R . . . .
C45 C 0.9506(7) 0.2115(3) 0.8836(3) 0.0331(14) Uani 1 1 d . . . . .
H45 H 1.020239 0.183117 0.893564 0.040 Uiso 1 1 calc R . . . .
C46 C 0.8710(6) 0.2109(3) 0.8292(3) 0.0257(12) Uani 1 1 d . . . . .
H46 H 0.887977 0.182258 0.802591 0.031 Uiso 1 1 calc R . . . .
C51 C 0.5949(6) 0.3240(3) 0.7288(2) 0.0232(12) Uani 1 1 d . . . . .
C52 C 0.4537(7) 0.3354(3) 0.7063(3) 0.0331(14) Uani 1 1 d . . . . .
H52 H 0.390011 0.304383 0.699125 0.040 Uiso 1 1 calc R . . . .
C53 C 0.4088(9) 0.3931(3) 0.6946(4) 0.048(2) Uani 1 1 d . . . . .
H53 H 0.315937 0.400563 0.678334 0.057 Uiso 1 1 calc R . . . .
C54 C 0.5026(9) 0.4397(3) 0.7071(4) 0.047(2) Uani 1 1 d . . . . .
H54 H 0.471081 0.478391 0.701039 0.056 Uiso 1 1 calc R . . . .
C55 C 0.6427(10) 0.4290(3) 0.7284(3) 0.0442(19) Uani 1 1 d . . . . .
H55 H 0.705750 0.460167 0.736206 0.053 Uiso 1 1 calc R . . . .
C56 C 0.6891(8) 0.3703(3) 0.7382(3) 0.0329(15) Uani 1 1 d . . . . .
H56 H 0.783883 0.362718 0.751117 0.039 Uiso 1 1 calc R . . . .
C61 C 0.4957(6) 0.2107(2) 0.7601(2) 0.0199(11) Uani 1 1 d . . . . .
C62 C 0.4663(6) 0.2063(3) 0.8163(3) 0.0242(12) Uani 1 1 d . . . . .
H62 H 0.529127 0.221403 0.846888 0.029 Uiso 1 1 calc R . . . .
C63 C 0.3404(7) 0.1786(3) 0.8266(3) 0.0294(13) Uani 1 1 d . . . . .
H63 H 0.320226 0.175542 0.864107 0.035 Uiso 1 1 calc R . . . .
C64 C 0.2468(6) 0.1560(3) 0.7808(3) 0.0280(13) Uani 1 1 d . . . . .
H64 H 0.163774 0.138016 0.787667 0.034 Uiso 1 1 calc R . . . .
C65 C 0.2773(6) 0.1604(3) 0.7248(3) 0.0266(12) Uani 1 1 d . . . . .
H65 H 0.214998 0.144908 0.694166 0.032 Uiso 1 1 calc R . . . .
C66 C 0.3997(6) 0.1875(3) 0.7145(3) 0.0231(11) Uani 1 1 d . . . . .
H66 H 0.418975 0.190441 0.676817 0.028 Uiso 1 1 calc R . . . .
C71 C 0.5725(6) 0.1023(3) 0.5825(2) 0.0191(10) Uani 1 1 d . . . . .
C72 C 0.5362(7) 0.0437(3) 0.5885(3) 0.0311(13) Uani 1 1 d . . . . .
H72 H 0.606113 0.015440 0.598176 0.037 Uiso 1 1 calc R . . . .
C73 C 0.3943(8) 0.0270(4) 0.5800(3) 0.0402(17) Uani 1 1 d . . . . .
H73 H 0.369983 -0.012402 0.583690 0.048 Uiso 1 1 calc R . . . .
C74 C 0.2902(7) 0.0689(4) 0.5661(3) 0.0387(17) Uani 1 1 d . . . . .
H74 H 0.195980 0.057557 0.560460 0.046 Uiso 1 1 calc R . . . .
C75 C 0.3249(6) 0.1277(3) 0.5605(3) 0.0328(15) Uani 1 1 d . . . . .
H75 H 0.254534 0.155832 0.550851 0.039 Uiso 1 1 calc R . . . .
C76 C 0.4667(6) 0.1445(3) 0.5694(2) 0.0237(12) Uani 1 1 d . . . . .
H76 H 0.490639 0.184086 0.566589 0.028 Uiso 1 1 calc R . . . .
C81 C 0.8695(6) 0.0658(2) 0.6074(2) 0.0184(10) Uani 1 1 d . . . . .
C82 C 0.9659(6) 0.0597(3) 0.6573(3) 0.0246(12) Uani 1 1 d . . . . .
H82 H 0.974022 0.089313 0.685168 0.029 Uiso 1 1 calc R . . . .
C83 C 1.0507(7) 0.0099(3) 0.6662(3) 0.0364(15) Uani 1 1 d . . . . .
H83 H 1.115104 0.006042 0.699851 0.044 Uiso 1 1 calc R . . . .
C84 C 1.0392(8) -0.0339(3) 0.6249(3) 0.0377(16) Uani 1 1 d . . . . .
H84 H 1.094339 -0.067703 0.631329 0.045 Uiso 1 1 calc R . . . .
C85 C 0.9464(8) -0.0281(3) 0.5739(3) 0.0369(15) Uani 1 1 d . . . . .
H85 H 0.940814 -0.057407 0.545854 0.044 Uiso 1 1 calc R . . . .
C86 C 0.8619(7) 0.0217(3) 0.5651(3) 0.0284(13) Uani 1 1 d . . . . .
H86 H 0.799676 0.025854 0.530788 0.034 Uiso 1 1 calc R . . . .
C91 C 0.7886(6) 0.1516(2) 0.5241(2) 0.0180(10) Uani 1 1 d . . . . .
C92 C 0.6872(6) 0.1488(3) 0.4749(2) 0.0225(11) Uani 1 1 d . . . . .
H92 H 0.595650 0.137260 0.478195 0.027 Uiso 1 1 calc R . . . .
C93 C 0.7217(7) 0.1632(3) 0.4209(3) 0.0287(13) Uani 1 1 d . . . . .
H93 H 0.652898 0.162180 0.388351 0.034 Uiso 1 1 calc R . . . .
C94 C 0.8592(8) 0.1792(3) 0.4156(3) 0.0327(15) Uani 1 1 d . . . . .
H94 H 0.882503 0.188588 0.379545 0.039 Uiso 1 1 calc R . . . .
C95 C 0.9619(7) 0.1810(3) 0.4644(3) 0.0302(13) Uani 1 1 d . . . . .
H95 H 1.054050 0.191313 0.460820 0.036 Uiso 1 1 calc R . . . .
C96 C 0.9273(6) 0.1675(3) 0.5188(3) 0.0245(12) Uani 1 1 d . . . . .
H96 H 0.995992 0.169101 0.551337 0.029 Uiso 1 1 calc R . . . .
B1 B 0.9493(7) 0.4722(3) 0.6324(3) 0.0206(12) Uani 1 1 d . . . . .
H1 H 0.963008 0.514395 0.640595 0.025 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'
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/D0CC02070B 2020
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -4 -14 0.0265
0 4 15 0.0225
-6 2 -1 0.0612
6 -4 -6 0.0571
0 15 -2 0.0239
0 -15 2 0.0110
-3 4 -11 0.0513
3 -5 11 0.0206
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 84.40(4) . . ?
P2 Pt1 Br1 87.69(4) . . ?
P2 Pt1 P1 160.28(5) . . ?
C1 Pt1 Br1 169.19(15) . . ?
C1 Pt1 P1 98.33(15) . . ?
C1 Pt1 P2 92.80(15) . . ?
N3 W1 N1 79.98(16) . . ?
N5 W1 N1 80.66(16) . . ?
N5 W1 N3 84.10(16) . . ?
C1 W1 N1 173.05(19) . . ?
C1 W1 N3 102.66(19) . . ?
C1 W1 N5 105.9(2) . . ?
C1 W1 C2 84.6(2) . . ?
C1 W1 C3 89.3(2) . . ?
C2 W1 N1 88.9(2) . . ?
C2 W1 N3 92.6(2) . . ?
C2 W1 N5 169.4(2) . . ?
C2 W1 C3 92.6(2) . . ?
C3 W1 N1 88.65(19) . . ?
C3 W1 N3 167.38(19) . . ?
C3 W1 N5 88.67(19) . . ?
C71 P1 Pt1 101.45(17) . . ?
C81 P1 Pt1 119.07(18) . . ?
C81 P1 C71 107.0(3) . . ?
C81 P1 C91 99.2(2) . . ?
C91 P1 Pt1 124.81(18) . . ?
C91 P1 C71 103.5(2) . . ?
C41 P2 Pt1 116.86(19) . . ?
C41 P2 C51 103.6(3) . . ?
C41 P2 C61 103.5(3) . . ?
C51 P2 Pt1 119.09(18) . . ?
C61 P2 Pt1 108.76(18) . . ?
C61 P2 C51 103.2(3) . . ?
N2 N1 W1 119.4(3) . . ?
C12 N1 W1 133.0(4) . . ?
C12 N1 N2 107.3(4) . . ?
N1 N2 B1 120.1(4) . . ?
C14 N2 N1 109.4(4) . . ?
C14 N2 B1 130.5(5) . . ?
N4 N3 W1 120.5(3) . . ?
C22 N3 W1 132.8(4) . . ?
C22 N3 N4 106.8(4) . . ?
N3 N4 B1 120.5(4) . . ?
C24 N4 N3 109.6(4) . . ?
C24 N4 B1 129.2(5) . . ?
N6 N5 W1 120.7(3) . . ?
C32 N5 W1 132.1(4) . . ?
C32 N5 N6 107.0(4) . . ?
N5 N6 B1 120.8(4) . . ?
C34 N6 N5 109.3(5) . . ?
C34 N6 B1 129.7(5) . . ?
W1 C1 Pt1 169.2(3) . . ?
O1 C2 W1 178.2(5) . . ?
O2 C3 W1 174.0(5) . . ?
N1 C12 C11 123.0(5) . . ?
N1 C12 C13 109.5(5) . . ?
C13 C12 C11 127.5(5) . . ?
C14 C13 C12 106.1(5) . . ?
N2 C14 C13 107.6(5) . . ?
N2 C14 C15 123.5(5) . . ?
C13 C14 C15 128.9(5) . . ?
N3 C22 C21 122.2(5) . . ?
N3 C22 C23 109.1(5) . . ?
C23 C22 C21 128.7(5) . . ?
C24 C23 C22 106.9(5) . . ?
N4 C24 C23 107.6(5) . . ?
N4 C24 C25 122.6(5) . . ?
C23 C24 C25 129.8(6) . . ?
N5 C32 C31 122.4(5) . . ?
N5 C32 C33 109.7(5) . . ?
C33 C32 C31 127.9(5) . . ?
C34 C33 C32 106.9(5) . . ?
N6 C34 C33 107.1(5) . . ?
N6 C34 C35 123.4(6) . . ?
C33 C34 C35 129.4(5) . . ?
C42 C41 P2 121.6(5) . . ?
C46 C41 P2 119.6(4) . . ?
C46 C41 C42 118.6(6) . . ?
C41 C42 C43 119.6(7) . . ?
C44 C43 C42 120.9(6) . . ?
C43 C44 C45 120.2(6) . . ?
C46 C45 C44 120.0(7) . . ?
C45 C46 C41 120.7(6) . . ?
C52 C51 P2 120.0(5) . . ?
C56 C51 P2 120.4(5) . . ?
C56 C51 C52 119.5(6) . . ?
C53 C52 C51 120.0(7) . . ?
C54 C53 C52 120.0(8) . . ?
C55 C54 C53 120.4(7) . . ?
C54 C55 C56 119.4(7) . . ?
C51 C56 C55 120.5(7) . . ?
C62 C61 P2 121.7(4) . . ?
C62 C61 C66 119.4(5) . . ?
C66 C61 P2 118.9(4) . . ?
C61 C62 C63 119.6(6) . . ?
C64 C63 C62 120.1(5) . . ?
C63 C64 C65 120.0(5) . . ?
C66 C65 C64 120.1(6) . . ?
C65 C66 C61 120.8(5) . . ?
C72 C71 P1 123.9(5) . . ?
C72 C71 C76 119.6(5) . . ?
C76 C71 P1 116.4(4) . . ?
C71 C72 C73 119.9(7) . . ?
C74 C73 C72 120.2(7) . . ?
C73 C74 C75 120.5(6) . . ?
C74 C75 C76 119.3(6) . . ?
C71 C76 C75 120.4(6) . . ?
C82 C81 P1 121.2(4) . . ?
C82 C81 C86 118.9(5) . . ?
C86 C81 P1 119.8(4) . . ?
C81 C82 C83 120.6(6) . . ?
C84 C83 C82 119.8(6) . . ?
C83 C84 C85 120.7(6) . . ?
C84 C85 C86 119.5(6) . . ?
C85 C86 C81 120.4(6) . . ?
C92 C91 P1 123.2(4) . . ?
C92 C91 C96 119.5(5) . . ?
C96 C91 P1 117.1(4) . . ?
C91 C92 C93 120.5(6) . . ?
C94 C93 C92 119.9(6) . . ?
C93 C94 C95 119.9(6) . . ?
C94 C95 C96 120.4(6) . . ?
C95 C96 C91 119.7(6) . . ?
N4 B1 N2 108.1(4) . . ?
N6 B1 N2 109.7(5) . . ?
N6 B1 N4 109.6(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 2.5274(7) . ?
Pt1 P1 2.3265(12) . ?
Pt1 P2 2.3256(12) . ?
Pt1 C1 1.934(6) . ?
W1 N1 2.316(4) . ?
W1 N3 2.230(4) . ?
W1 N5 2.223(5) . ?
W1 C1 1.856(6) . ?
W1 C2 1.963(6) . ?
W1 C3 1.982(6) . ?
P1 C71 1.834(6) . ?
P1 C81 1.822(6) . ?
P1 C91 1.828(5) . ?
P2 C41 1.819(6) . ?
P2 C51 1.832(6) . ?
P2 C61 1.831(6) . ?
O1 C2 1.172(8) . ?
O2 C3 1.158(7) . ?
N1 N2 1.368(6) . ?
N1 C12 1.333(7) . ?
N2 C14 1.358(7) . ?
N2 B1 1.543(7) . ?
N3 N4 1.379(6) . ?
N3 C22 1.347(7) . ?
N4 C24 1.353(7) . ?
N4 B1 1.535(7) . ?
N5 N6 1.376(6) . ?
N5 C32 1.324(7) . ?
N6 C34 1.362(7) . ?
N6 B1 1.532(8) . ?
C11 C12 1.495(8) . ?
C12 C13 1.397(8) . ?
C13 C14 1.376(8) . ?
C14 C15 1.499(8) . ?
C21 C22 1.489(8) . ?
C22 C23 1.391(8) . ?
C23 C24 1.375(8) . ?
C24 C25 1.487(8) . ?
C31 C32 1.506(8) . ?
C32 C33 1.389(8) . ?
C33 C34 1.366(9) . ?
C34 C35 1.486(8) . ?
C41 C42 1.402(8) . ?
C41 C46 1.397(9) . ?
C42 C43 1.402(9) . ?
C43 C44 1.359(11) . ?
C44 C45 1.388(10) . ?
C45 C46 1.385(9) . ?
C51 C52 1.402(9) . ?
C51 C56 1.379(9) . ?
C52 C53 1.390(10) . ?
C53 C54 1.389(12) . ?
C54 C55 1.383(12) . ?
C55 C56 1.408(10) . ?
C61 C62 1.390(8) . ?
C61 C66 1.403(8) . ?
C62 C63 1.413(8) . ?
C63 C64 1.388(9) . ?
C64 C65 1.391(9) . ?
C65 C66 1.378(8) . ?
C71 C72 1.384(9) . ?
C71 C76 1.395(8) . ?
C72 C73 1.397(9) . ?
C73 C74 1.381(11) . ?
C74 C75 1.383(11) . ?
C75 C76 1.397(8) . ?
C81 C82 1.384(8) . ?
C81 C86 1.402(8) . ?
C82 C83 1.389(9) . ?
C83 C84 1.377(10) . ?
C84 C85 1.383(10) . ?
C85 C86 1.386(9) . ?
C91 C92 1.393(8) . ?
C91 C96 1.402(8) . ?
C92 C93 1.395(8) . ?
C93 C94 1.390(10) . ?
C94 C95 1.394(10) . ?
C95 C96 1.397(8) . ?
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
-0.1294 -3.6942 -14.4897 0.3404 0.4474 -0.8270
-0.0090 3.7609 14.5260 -0.3518 -0.4622 0.8140
-6.0215 2.2855 -0.8050 -0.4364 -0.5673 -0.6984
5.7278 -4.0086 -6.3271 0.5865 0.7649 0.2664
0.2380 14.5636 -2.0603 -0.9029 0.4297 0.0092
-0.2380 -14.5636 2.0603 0.9029 -0.4297 -0.0092
-3.2225 4.0398 -10.9889 -0.3328 0.1561 -0.9300
3.0636 -5.3743 10.7433 0.4121 -0.1940 0.8903
