#------------------------------------------------------------------------------
#$Date: 2022-07-28 01:53:57 +0300 (Thu, 28 Jul 2022) $
#$Revision: 276970 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/08/7710831.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_7710831
loop_
_publ_author_name
'Burt, Liam K.'
'Dewhurst, Rian D.'
'Hill, Anthony F.'
'Kong, Richard Y.'
'Nahon, Emily E.'
'Onn, Chee S.'
_publ_section_title
;
 Heterobimetallic μ2-halocarbyne complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01558G
_journal_year                    2022
_chemical_formula_moiety         'C54 H52 B Cl N6 O2 P2 Pt W'
_chemical_formula_sum            'C54 H52 B Cl N6 O2 P2 Pt W'
_chemical_formula_weight         1304.15
_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             2020-10-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-05-15 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.4300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.56140(10)
_cell_length_b                   22.6311(2)
_cell_length_c                   23.3107(3)
_cell_measurement_reflns_used    17095
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.5690
_cell_measurement_theta_min      3.8270
_cell_volume                     4989.59(9)
_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 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -20.00   1.00    5.91    --  -37.19 -57.00-120.00   84
  2  ω     27.00  91.00   1.00    5.91    --   37.19-125.00  30.00   64
  3  ω    -30.00  54.00   1.00    5.91    --   37.19 -57.00-180.00   84
  4  ω      6.00  76.00   1.00    5.91    --   37.19 -99.00 120.00   70
  5  ω     18.00 106.00   1.00    5.91    --   37.19  38.00 120.00   88
  6  ω    103.00 178.00   1.00   23.64    --  111.00  77.00  60.00   75
  7  ω    103.00 178.00   1.00   23.64    --  111.00  77.00 -90.00   75
  8  ω    103.00 178.00   1.00   23.64    --  111.00  77.00   0.00   75
  9  ω     43.00 128.00   1.00   23.64    --  111.00 -50.00  30.00   85
 10  ω     43.00 128.00   1.00   23.64    --  111.00 -50.00 -60.00   85
 11  ω     42.00 106.00   1.00   23.64    --  111.00 -92.00 -30.00   64
 12  ω     41.00 109.00   1.00   23.64    --  111.00-111.00  60.00   68
 13  ω    103.00 178.00   1.00   23.64    --  111.00  77.00  30.00   75
 14  ω   -104.00 -20.00   1.00    5.91    --  -37.19 -57.00  60.00   84
 15  ω   -104.00 -20.00   1.00    5.91    --  -37.19 -57.00 -30.00   84
 16  ω   -105.00 -57.00   1.00    5.91    --  -37.19-155.00-177.00   48
 17  ω    -30.00  54.00   1.00    5.91    --   37.19 -57.00  30.00   84
 18  ω     19.00 106.00   1.00    5.91    --   37.19  39.00-158.00   87
 19  ω     94.00 178.00   1.00   23.64    --  111.00  50.00 -30.00   84
 20  ω     65.00 178.00   1.00   23.64    --  111.00  12.00-180.00  113
 21  ω     86.00 113.00   1.00   23.64    --  111.00  25.00-120.00   27
;
_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      -0.0494375000
_diffrn_orient_matrix_UB_12      0.0629647000
_diffrn_orient_matrix_UB_13      -0.0180306000
_diffrn_orient_matrix_UB_21      0.1448210000
_diffrn_orient_matrix_UB_22      0.0245862000
_diffrn_orient_matrix_UB_23      0.0271925000
_diffrn_orient_matrix_UB_31      0.0555821000
_diffrn_orient_matrix_UB_32      -0.0080096000
_diffrn_orient_matrix_UB_33      -0.0583337000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35306
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.965
_diffrn_reflns_theta_min         3.834
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.845
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_correction_T_min  0.497
_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    1.736
_exptl_crystal_description       plate
_exptl_crystal_F_000             2552
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2, n-hexane'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.048
_refine_diff_density_max         1.036
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         9939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0324
_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)+(0.0495P)²+8.5100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8797
_reflns_number_total             9939
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01558g2.cif
_cod_data_source_block           en002_faces
_cod_database_code               7710831
_publcif_datablock.id            {5fb79d76-a625-41f0-8d38-e28c7c2a664d}
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C54H52BClN6O2P2PtW
_chemical_oxdiff_usercomment     'Picked from flask of material, carbido?'
_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   0.624
_shelx_estimated_absorpt_t_min   0.410
_reflns_odcompleteness_completeness 99.53
_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 Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C16(H16), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
 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),
 C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C71(H71), C72(H72), C73(H73),
  C74(H74), C75(H75)
2.b 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)
;
_ins_header
;
TITL EN002_faces in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184   9.561418  22.631084  23.310674  90.0000  98.4300  90.0000
ZERR    4.00   0.000094   0.000237   0.000255   0.0000   0.0010   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H B N O P Cl W Pt
UNIT 216.00 208.00 4.00 24.00 8.00 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 1.406
_oxdiff_exptl_absorpt_empirical_full_min 0.813
_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 0.74417(2) 0.80460(2) 0.67320(2) 0.01473(6) Uani 1 1 d . . . . .
W1 W 0.89868(2) 0.67225(2) 0.60703(2) 0.01445(6) Uani 1 1 d . . . . .
P1 P 0.65377(11) 0.75183(5) 0.74491(5) 0.0176(2) Uani 1 1 d . . . . .
P2 P 0.75545(11) 0.87008(4) 0.59725(4) 0.0153(2) Uani 1 1 d . . . . .
O1 O 0.7659(4) 0.70815(15) 0.48122(14) 0.0295(8) Uani 1 1 d . . . . .
O2 O 1.1522(4) 0.76064(16) 0.61295(17) 0.0354(9) Uani 1 1 d . . . . .
N1 N 1.0326(4) 0.60354(15) 0.56580(16) 0.0191(7) Uani 1 1 d . . . . .
N2 N 1.0396(4) 0.54643(15) 0.58603(16) 0.0180(7) Uani 1 1 d . . . . .
N3 N 0.7485(4) 0.59644(16) 0.59851(16) 0.0197(7) Uani 1 1 d . . . . .
N4 N 0.7936(4) 0.54012(15) 0.61261(16) 0.0189(7) Uani 1 1 d . . . . .
N5 N 0.9985(4) 0.62496(15) 0.68654(15) 0.0177(7) Uani 1 1 d . . . . .
N6 N 1.0005(4) 0.56432(15) 0.68848(16) 0.0191(7) Uani 1 1 d . . . . .
C1 C 0.8060(4) 0.73352(19) 0.63738(18) 0.0208(9) Uani 1 1 d . . . . .
C2 C 0.8152(5) 0.69819(18) 0.5278(2) 0.0201(9) Uani 1 1 d . . . . .
C3 C 1.0579(5) 0.7283(2) 0.61060(19) 0.0257(10) Uani 1 1 d . . . . .
C4 C 1.1373(5) 0.6631(2) 0.4930(2) 0.0287(10) Uani 1 1 d . . . . .
H4A H 1.045934 0.678417 0.477508 0.043 Uiso 1 1 calc GR . . . .
H4B H 1.189500 0.654537 0.461807 0.043 Uiso 1 1 calc GR . . . .
H4C H 1.187715 0.691944 0.518298 0.043 Uiso 1 1 calc GR . . . .
C5 C 1.1199(5) 0.6074(2) 0.5266(2) 0.0227(9) Uani 1 1 d . . . . .
C6 C 1.1850(5) 0.5529(2) 0.5217(2) 0.0245(9) Uani 1 1 d . . . . .
H6 H 1.250812 0.543681 0.497403 0.029 Uiso 1 1 calc R . . . .
C7 C 1.1328(4) 0.51525(19) 0.56001(19) 0.0198(8) Uani 1 1 d . . . . .
C8 C 1.1680(5) 0.4519(2) 0.5724(2) 0.0301(11) Uani 1 1 d . . . . .
H8A H 1.222296 0.448383 0.610267 0.045 Uiso 1 1 calc GR . . . .
H8B H 1.221984 0.436956 0.543919 0.045 Uiso 1 1 calc GR . . . .
H8C H 1.082208 0.429500 0.570925 0.045 Uiso 1 1 calc GR . . . .
C9 C 0.5224(5) 0.6461(2) 0.5589(2) 0.0328(11) Uani 1 1 d . . . . .
H9A H 0.558090 0.679730 0.581607 0.049 Uiso 1 1 calc GR . . . .
H9B H 0.426373 0.638768 0.564462 0.049 Uiso 1 1 calc GR . . . .
H9C H 0.525769 0.653886 0.518661 0.049 Uiso 1 1 calc GR . . . .
C10 C 0.6111(5) 0.5931(2) 0.5777(2) 0.0238(9) Uani 1 1 d . . . . .
C11 C 0.5673(5) 0.5346(2) 0.5786(2) 0.0266(10) Uani 1 1 d . . . . .
H11 H 0.476919 0.520172 0.566229 0.032 Uiso 1 1 calc R . . . .
C12 C 0.6849(5) 0.5022(2) 0.60164(19) 0.0238(9) Uani 1 1 d . . . . .
C13 C 0.6943(6) 0.4379(2) 0.6163(2) 0.0314(11) Uani 1 1 d . . . . .
H13A H 0.779790 0.421910 0.605532 0.047 Uiso 1 1 calc GR . . . .
H13B H 0.614357 0.417634 0.595521 0.047 Uiso 1 1 calc GR . . . .
H13C H 0.694995 0.432920 0.657220 0.047 Uiso 1 1 calc GR . . . .
C14 C 1.0851(5) 0.7074(2) 0.7526(2) 0.0236(9) Uani 1 1 d . . . . .
H14A H 1.167986 0.720804 0.737611 0.035 Uiso 1 1 calc GR . . . .
H14B H 1.098149 0.712687 0.793891 0.035 Uiso 1 1 calc GR . . . .
H14C H 1.004727 0.729930 0.735305 0.035 Uiso 1 1 calc GR . . . .
C15 C 1.0612(5) 0.6436(2) 0.73850(19) 0.0209(9) Uani 1 1 d . . . . .
C16 C 1.1034(5) 0.5951(2) 0.7737(2) 0.0265(10) Uani 1 1 d . . . . .
H16 H 1.149073 0.595864 0.811800 0.032 Uiso 1 1 calc R . . . .
C17 C 1.0637(5) 0.5460(2) 0.7409(2) 0.0221(9) Uani 1 1 d . . . . .
C18 C 1.0858(6) 0.4821(2) 0.7554(2) 0.0336(12) Uani 1 1 d . . . . .
H18A H 0.997447 0.461459 0.746899 0.050 Uiso 1 1 calc GR . . . .
H18B H 1.121695 0.478057 0.795864 0.050 Uiso 1 1 calc GR . . . .
H18C H 1.152431 0.465668 0.732731 0.050 Uiso 1 1 calc GR . . . .
C20 C 0.7657(5) 0.7470(2) 0.81506(19) 0.0226(9) Uani 1 1 d . . . . .
C21 C 0.7462(5) 0.7032(2) 0.8553(2) 0.0316(11) Uani 1 1 d . . . . .
H21 H 0.677371 0.674393 0.845832 0.038 Uiso 1 1 calc R . . . .
C22 C 0.8290(6) 0.7026(3) 0.9094(2) 0.0375(13) Uani 1 1 d . . . . .
H22 H 0.817060 0.672743 0.935760 0.045 Uiso 1 1 calc R . . . .
C23 C 0.9295(6) 0.7463(3) 0.9244(2) 0.0360(12) Uani 1 1 d . . . . .
H23 H 0.982761 0.746525 0.961121 0.043 Uiso 1 1 calc R . . . .
C24 C 0.9503(6) 0.7894(2) 0.8845(2) 0.0346(12) Uani 1 1 d . . . . .
H24 H 1.019027 0.818271 0.894037 0.042 Uiso 1 1 calc R . . . .
C25 C 0.8687(5) 0.7897(2) 0.8303(2) 0.0260(10) Uani 1 1 d . . . . .
H25 H 0.883166 0.818895 0.803726 0.031 Uiso 1 1 calc R . . . .
C30 C 0.5934(5) 0.67589(19) 0.7294(2) 0.0227(9) Uani 1 1 d . . . . .
C31 C 0.6873(6) 0.6291(2) 0.7392(2) 0.0326(11) Uani 1 1 d . . . . .
H31 H 0.782289 0.636162 0.752612 0.039 Uiso 1 1 calc R . . . .
C32 C 0.6389(7) 0.5718(2) 0.7287(3) 0.0422(15) Uani 1 1 d . . . . .
H32 H 0.701244 0.540276 0.736756 0.051 Uiso 1 1 calc R . . . .
C33 C 0.4993(8) 0.5609(3) 0.7066(3) 0.0516(18) Uani 1 1 d . . . . .
H33 H 0.468034 0.522270 0.699560 0.062 Uiso 1 1 calc R . . . .
C34 C 0.4063(7) 0.6076(3) 0.6948(3) 0.0484(16) Uani 1 1 d . . . . .
H34 H 0.312688 0.600375 0.679154 0.058 Uiso 1 1 calc R . . . .
C35 C 0.4517(6) 0.6652(2) 0.7064(3) 0.0367(12) Uani 1 1 d . . . . .
H35 H 0.388680 0.696494 0.698855 0.044 Uiso 1 1 calc R . . . .
C40 C 0.4951(5) 0.78973(19) 0.76156(19) 0.0186(8) Uani 1 1 d . . . . .
C41 C 0.4005(5) 0.8134(2) 0.7157(2) 0.0228(9) Uani 1 1 d . . . . .
H41 H 0.420958 0.811033 0.677977 0.027 Uiso 1 1 calc R . . . .
C42 C 0.2769(5) 0.8402(2) 0.7263(2) 0.0273(10) Uani 1 1 d . . . . .
H42 H 0.214192 0.855671 0.695745 0.033 Uiso 1 1 calc R . . . .
C43 C 0.2464(5) 0.8439(2) 0.7829(2) 0.0292(10) Uani 1 1 d . . . . .
H43 H 0.162873 0.861620 0.790005 0.035 Uiso 1 1 calc R . . . .
C44 C 0.3396(5) 0.8215(2) 0.8282(2) 0.0283(10) Uani 1 1 d . . . . .
H44 H 0.319025 0.824523 0.865875 0.034 Uiso 1 1 calc R . . . .
C45 C 0.4652(5) 0.7942(2) 0.8181(2) 0.0239(9) Uani 1 1 d . . . . .
H45 H 0.528015 0.779096 0.848880 0.029 Uiso 1 1 calc R . . . .
C50 C 0.8734(4) 0.93444(19) 0.60978(19) 0.0189(8) Uani 1 1 d . . . . .
C51 C 0.9665(5) 0.9393(2) 0.6610(2) 0.0259(10) Uani 1 1 d . . . . .
H51 H 0.971298 0.909891 0.689111 0.031 Uiso 1 1 calc R . . . .
C52 C 1.0521(6) 0.9886(3) 0.6695(2) 0.0373(12) Uani 1 1 d . . . . .
H52 H 1.115376 0.992255 0.703670 0.045 Uiso 1 1 calc R . . . .
C53 C 1.0455(6) 1.0327(3) 0.6282(3) 0.0422(14) Uani 1 1 d . . . . .
H53 H 1.102309 1.066040 0.634881 0.051 Uiso 1 1 calc R . . . .
C54 C 0.9530(6) 1.0267(2) 0.5766(3) 0.0402(13) Uani 1 1 d . . . . .
H54 H 0.948758 1.055725 0.548163 0.048 Uiso 1 1 calc R . . . .
C55 C 0.8678(6) 0.9775(2) 0.5678(2) 0.0312(11) Uani 1 1 d . . . . .
H55 H 0.806128 0.973356 0.533272 0.037 Uiso 1 1 calc R . . . .
C60 C 0.5741(4) 0.8978(2) 0.58350(18) 0.0195(8) Uani 1 1 d . . . . .
C61 C 0.5378(5) 0.9571(2) 0.5878(2) 0.0308(11) Uani 1 1 d . . . . .
H61 H 0.607936 0.985462 0.596944 0.037 Uiso 1 1 calc R . . . .
C62 C 0.3957(6) 0.9737(3) 0.5785(3) 0.0420(14) Uani 1 1 d . . . . .
H62 H 0.371142 1.013300 0.581243 0.050 Uiso 1 1 calc R . . . .
C63 C 0.2916(6) 0.9317(3) 0.5652(2) 0.0417(14) Uani 1 1 d . . . . .
H63 H 0.197092 0.943019 0.559032 0.050 Uiso 1 1 calc R . . . .
C64 C 0.3273(5) 0.8728(3) 0.5610(2) 0.0358(12) Uani 1 1 d . . . . .
H64 H 0.256825 0.844647 0.551898 0.043 Uiso 1 1 calc R . . . .
C65 C 0.4673(5) 0.8559(2) 0.5703(2) 0.0282(10) Uani 1 1 d . . . . .
H65 H 0.490709 0.816176 0.567658 0.034 Uiso 1 1 calc R . . . .
C70 C 0.7913(5) 0.84928(18) 0.52512(18) 0.0181(8) Uani 1 1 d . . . . .
C71 C 0.6909(5) 0.8513(2) 0.4757(2) 0.0259(10) Uani 1 1 d . . . . .
H71 H 0.598363 0.861993 0.478688 0.031 Uiso 1 1 calc R . . . .
C72 C 0.7279(6) 0.8374(2) 0.4220(2) 0.0321(11) Uani 1 1 d . . . . .
H72 H 0.659630 0.838658 0.389211 0.039 Uiso 1 1 calc R . . . .
C73 C 0.8640(7) 0.8217(2) 0.4167(2) 0.0363(13) Uani 1 1 d . . . . .
H73 H 0.887660 0.812090 0.380504 0.044 Uiso 1 1 calc R . . . .
C74 C 0.9663(6) 0.8202(2) 0.4655(2) 0.0315(11) Uani 1 1 d . . . . .
H74 H 1.059022 0.810415 0.461857 0.038 Uiso 1 1 calc R . . . .
C75 C 0.9307(5) 0.8334(2) 0.5200(2) 0.0259(10) Uani 1 1 d . . . . .
H75 H 0.999054 0.831718 0.552711 0.031 Uiso 1 1 calc R . . . .
B1 B 0.9514(5) 0.5279(2) 0.6337(2) 0.0190(9) Uani 1 1 d . . . . .
H1 H 0.965(5) 0.480(2) 0.642(2) 0.015(12) Uiso 1 1 d . . . . .
Cl1 Cl 0.70976(12) 0.89279(4) 0.72757(5) 0.0248(2) Uani 1 1 d . . . . .
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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -2 6 0.0339
-1 -4 -14 0.0184
-1 3 15 0.0314
6 2 -6 0.0326
0 14 -5 0.0094
0 -15 1 0.0295
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 P2 160.12(4) . . ?
P1 Pt1 Cl1 87.33(4) . . ?
P2 Pt1 Cl1 84.13(4) . . ?
C1 Pt1 P1 93.01(12) . . ?
C1 Pt1 P2 98.59(12) . . ?
C1 Pt1 Cl1 169.63(12) . . ?
N3 W1 N1 80.44(13) . . ?
N3 W1 N5 84.04(13) . . ?
N5 W1 N1 80.05(13) . . ?
C1 W1 N1 173.35(16) . . ?
C1 W1 N3 105.91(16) . . ?
C1 W1 N5 102.32(16) . . ?
C1 W1 C2 89.11(18) . . ?
C1 W1 C3 84.93(18) . . ?
C2 W1 N1 89.06(15) . . ?
C2 W1 N3 88.79(15) . . ?
C2 W1 N5 167.80(15) . . ?
C3 W1 N1 88.78(16) . . ?
C3 W1 N3 169.06(17) . . ?
C3 W1 N5 92.28(16) . . ?
C3 W1 C2 92.95(18) . . ?
C20 P1 Pt1 116.43(16) . . ?
C20 P1 C30 104.4(2) . . ?
C20 P1 C40 103.5(2) . . ?
C30 P1 Pt1 118.72(15) . . ?
C30 P1 C40 103.5(2) . . ?
C40 P1 Pt1 108.58(14) . . ?
C50 P2 Pt1 118.69(14) . . ?
C60 P2 Pt1 101.76(14) . . ?
C60 P2 C50 107.4(2) . . ?
C70 P2 Pt1 124.97(14) . . ?
C70 P2 C50 99.03(19) . . ?
C70 P2 C60 103.2(2) . . ?
N2 N1 W1 119.5(3) . . ?
C5 N1 W1 133.1(3) . . ?
C5 N1 N2 107.2(4) . . ?
N1 N2 B1 119.8(3) . . ?
C7 N2 N1 109.9(4) . . ?
C7 N2 B1 130.3(4) . . ?
N4 N3 W1 121.3(3) . . ?
C10 N3 W1 131.6(3) . . ?
C10 N3 N4 107.0(3) . . ?
N3 N4 B1 120.2(3) . . ?
C12 N4 N3 109.9(4) . . ?
C12 N4 B1 129.8(4) . . ?
N6 N5 W1 120.6(3) . . ?
C15 N5 W1 133.0(3) . . ?
C15 N5 N6 106.4(3) . . ?
N5 N6 B1 120.6(3) . . ?
C17 N6 N5 109.9(4) . . ?
C17 N6 B1 129.1(4) . . ?
W1 C1 Pt1 169.0(2) . . ?
O1 C2 W1 174.3(4) . . ?
O2 C3 W1 179.3(5) . . ?
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 122.8(4) . . ?
N1 C5 C6 109.2(4) . . ?
C6 C5 C4 127.9(4) . . ?
C5 C6 H6 126.7 . . ?
C7 C6 C5 106.6(4) . . ?
C7 C6 H6 126.7 . . ?
N2 C7 C6 107.1(4) . . ?
N2 C7 C8 124.1(4) . . ?
C6 C7 C8 128.8(4) . . ?
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 123.1(4) . . ?
N3 C10 C11 109.3(4) . . ?
C11 C10 C9 127.5(4) . . ?
C10 C11 H11 126.8 . . ?
C12 C11 C10 106.4(4) . . ?
C12 C11 H11 126.8 . . ?
N4 C12 C11 107.3(4) . . ?
N4 C12 C13 124.0(4) . . ?
C11 C12 C13 128.6(4) . . ?
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 122.5(4) . . ?
N5 C15 C16 109.8(4) . . ?
C16 C15 C14 127.6(4) . . ?
C15 C16 H16 127.0 . . ?
C17 C16 C15 106.0(4) . . ?
C17 C16 H16 127.0 . . ?
N6 C17 C16 107.9(4) . . ?
N6 C17 C18 122.3(4) . . ?
C16 C17 C18 129.8(4) . . ?
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 . . ?
C21 C20 P1 121.8(4) . . ?
C25 C20 P1 119.4(4) . . ?
C25 C20 C21 118.8(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.1(5) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 121.0(5) . . ?
C24 C25 H25 119.5 . . ?
C31 C30 P1 120.4(4) . . ?
C31 C30 C35 119.8(5) . . ?
C35 C30 P1 119.7(4) . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.6(6) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(6) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.7(5) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(6) . . ?
C35 C34 H34 119.8 . . ?
C30 C35 H35 120.2 . . ?
C34 C35 C30 119.6(6) . . ?
C34 C35 H35 120.2 . . ?
C41 C40 P1 118.6(3) . . ?
C45 C40 P1 121.7(3) . . ?
C45 C40 C41 119.7(4) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.3(4) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.9(5) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(4) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.6(5) . . ?
C45 C44 H44 119.7 . . ?
C40 C45 C44 119.4(4) . . ?
C40 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C51 C50 P2 120.1(3) . . ?
C55 C50 P2 119.3(3) . . ?
C55 C50 C51 120.6(4) . . ?
C50 C51 H51 120.7 . . ?
C52 C51 C50 118.7(5) . . ?
C52 C51 H51 120.7 . . ?
C51 C52 H52 119.4 . . ?
C53 C52 C51 121.2(5) . . ?
C53 C52 H52 119.4 . . ?
C52 C53 H53 120.3 . . ?
C52 C53 C54 119.4(5) . . ?
C54 C53 H53 120.3 . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.6(5) . . ?
C55 C54 H54 120.2 . . ?
C50 C55 H55 119.8 . . ?
C54 C55 C50 120.4(5) . . ?
C54 C55 H55 119.8 . . ?
C61 C60 P2 123.9(4) . . ?
C61 C60 C65 119.3(4) . . ?
C65 C60 P2 116.7(3) . . ?
C60 C61 H61 120.1 . . ?
C60 C61 C62 119.7(5) . . ?
C62 C61 H61 120.1 . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.2(5) . . ?
C63 C62 H62 119.9 . . ?
C62 C63 H63 119.9 . . ?
C62 C63 C64 120.2(5) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 119.9 . . ?
C65 C64 C63 120.1(5) . . ?
C65 C64 H64 119.9 . . ?
C60 C65 H65 119.8 . . ?
C64 C65 C60 120.5(5) . . ?
C64 C65 H65 119.8 . . ?
C71 C70 P2 123.7(4) . . ?
C71 C70 C75 119.2(4) . . ?
C75 C70 P2 117.0(3) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 C70 120.4(5) . . ?
C72 C71 H71 119.8 . . ?
C71 C72 H72 119.6 . . ?
C73 C72 C71 120.7(5) . . ?
C73 C72 H72 119.6 . . ?
C72 C73 H73 120.2 . . ?
C72 C73 C74 119.7(5) . . ?
C74 C73 H73 120.2 . . ?
C73 C74 H74 119.8 . . ?
C73 C74 C75 120.3(5) . . ?
C75 C74 H74 119.8 . . ?
C70 C75 H75 120.2 . . ?
C74 C75 C70 119.6(5) . . ?
C74 C75 H75 120.2 . . ?
N2 B1 H1 109(3) . . ?
N4 B1 N2 109.4(3) . . ?
N4 B1 H1 109(2) . . ?
N6 B1 N2 108.6(3) . . ?
N6 B1 N4 109.6(4) . . ?
N6 B1 H1 111(3) . . ?
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 P1 2.3219(10) . ?
Pt1 P2 2.3234(10) . ?
Pt1 C1 1.944(5) . ?
Pt1 Cl1 2.4125(10) . ?
W1 N1 2.311(4) . ?
W1 N3 2.227(3) . ?
W1 N5 2.230(3) . ?
W1 C1 1.842(5) . ?
W1 C2 1.991(5) . ?
W1 C3 1.974(5) . ?
P1 C20 1.822(4) . ?
P1 C30 1.832(4) . ?
P1 C40 1.833(4) . ?
P2 C50 1.839(4) . ?
P2 C60 1.828(4) . ?
P2 C70 1.826(4) . ?
O1 C2 1.140(6) . ?
O2 C3 1.156(6) . ?
N1 N2 1.374(5) . ?
N1 C5 1.329(6) . ?
N2 C7 1.349(6) . ?
N2 B1 1.549(6) . ?
N3 N4 1.370(5) . ?
N3 C10 1.335(6) . ?
N4 C12 1.344(6) . ?
N4 B1 1.542(6) . ?
N5 N6 1.373(5) . ?
N5 C15 1.338(6) . ?
N6 C17 1.346(6) . ?
N6 B1 1.534(6) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.505(6) . ?
C5 C6 1.395(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(7) . ?
C7 C8 1.492(6) . ?
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 1.497(6) . ?
C10 C11 1.389(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(7) . ?
C12 C13 1.494(6) . ?
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(6) . ?
C15 C16 1.394(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.371(6) . ?
C17 C18 1.493(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 C21 1.397(7) . ?
C20 C25 1.388(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.387(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(7) . ?
C25 H25 0.9300 . ?
C30 C31 1.385(7) . ?
C30 C35 1.403(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.388(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.381(10) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.388(8) . ?
C35 H35 0.9300 . ?
C40 C41 1.401(6) . ?
C40 C45 1.393(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.382(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.395(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.375(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.402(7) . ?
C45 H45 0.9300 . ?
C50 C51 1.385(6) . ?
C50 C55 1.377(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.382(7) . ?
C52 H52 0.9300 . ?
C52 C53 1.380(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.393(8) . ?
C54 H54 0.9300 . ?
C54 C55 1.376(7) . ?
C55 H55 0.9300 . ?
C60 C61 1.393(6) . ?
C60 C65 1.395(7) . ?
C61 H61 0.9300 . ?
C61 C62 1.396(7) . ?
C62 H62 0.9300 . ?
C62 C63 1.378(9) . ?
C63 H63 0.9300 . ?
C63 C64 1.383(9) . ?
C64 H64 0.9300 . ?
C64 C65 1.379(7) . ?
C65 H65 0.9300 . ?
C70 C71 1.387(6) . ?
C70 C75 1.402(6) . ?
C71 H71 0.9300 . ?
C71 C72 1.387(7) . ?
C72 H72 0.9300 . ?
C72 C73 1.372(8) . ?
C73 H73 0.9300 . ?
C73 C74 1.388(8) . ?
C74 H74 0.9300 . ?
C74 C75 1.394(7) . ?
C75 H75 0.9300 . ?
B1 H1 1.11(5) . ?
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
-5.9438 -2.0540 5.8929 0.0583 -0.7510 -0.6577
-0.8989 -3.9012 -13.9409 0.0502 -0.6052 0.7945
-0.8269 3.0944 14.7830 -0.0308 0.3583 -0.9331
5.8924 1.9039 -6.3886 -0.0562 0.7264 0.6849
0.4483 13.9589 -4.6982 0.9415 0.2804 0.1872
0.3175 -14.6251 1.0855 -0.9561 -0.2841 0.0715
