# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lb039_faces
_database_code_depnum_ccdc_archive 'CCDC 2084966'
loop_
_audit_author_name
_audit_author_address
'Liam K. Burt'
;Australian National University (ANU)
Australia
;
#Added by publCIF



_audit_update_record             
;
2021-05-21 deposited with the CCDC.	2021-07-20 downloaded from the CCDC.
;
_publcif_datablock.id            {ea1f09ba-5b52-4342-ac19-53fac3e4039f}
# publcif _publ_body_element loop end
_audit_creation_date             2021-01-28
_audit_creation_method           
;
Olex2 1.2
;


# publcif _publ_body_element loop end
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         BrC48Cl3N2O2PPtW
_chemical_oxdiff_usercomment     'ch/nhex vap diff'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5314(3)
_cell_length_b                   16.2298(5)
_cell_length_c                   16.3030(5)
_cell_angle_alpha                91.074(2)
_cell_angle_beta                 103.031(2)
_cell_angle_gamma                93.835(2)
_cell_volume                     2450.02(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8899
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.5140
_cell_measurement_theta_min      3.9690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1308
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

_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.041
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

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8386
_reflns_number_total             9597
_reflns_odcompleteness_completeness 99.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.456
_refine_diff_density_min         -1.803
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.047
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_
_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) . . ?



_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            
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lb027
_database_code_depnum_ccdc_archive 'CCDC 2084968'
loop_
_audit_author_name
_audit_author_address
'Liam K. Burt'
;Australian National University (ANU)
Australia
;

_audit_update_record             
;
2021-05-21 deposited with the CCDC.	2021-07-20 downloaded from the CCDC.
;
_publcif_datablock.id            {15d804c9-f992-4745-b1e7-b956b7d0bf33}
# publcif _publ_body_element loop end
_audit_creation_date             2019-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H45 B Br N8 O2 Pt W'
_chemical_formula_sum            'C41 H46 B Br Cl3 N8 O2 Pt W'
_chemical_formula_weight         1258.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C41 H46 O2 N5 B1 Br1 Cl3 Pt1 W1'
_chemical_oxdiff_usercomment     'CHCl3/nhex vap diff, 5 degC'
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'
Cl Cl 0.3639 0.7018 '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'
W W -5.4734 5.5774 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   20.9197(3)
_cell_length_b                   13.80583(17)
_cell_length_c                   34.4091(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.7607(14)
_cell_angle_gamma                90
_cell_volume                     9936.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13902
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.0160
_cell_measurement_theta_min      4.9470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.154
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45085
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4856
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            29091
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.201
_diffrn_reflns_theta_min         3.836
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(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 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  52.00   1.00    7.50    --   36.18 -38.00 150.00   85
  2  ω     27.00  90.00   1.00    7.50    --   36.18-125.00   0.00   63
  3  ω    -24.00  23.00   1.00    7.50    --   36.18 -57.00-120.00   47
  4  ω     28.00  90.00   1.00    7.50    --   36.18-125.00-180.00   62
  5  ω     18.00  51.00   1.00    7.50    --   36.18  38.00 -30.00   33
  6  ω     55.00 105.00   1.00    7.50    --   36.18  38.00 -30.00   50
  7  ω     18.00 105.00   1.00    7.50    --   36.18  38.00 120.00   87
  8  ω     28.00  53.00   1.00    7.50    --   36.18 -57.00-120.00   25
  9  ω     19.00 101.00   1.00    7.50    --   36.18  57.00  30.00   82
 10  ω     42.00 109.00   1.00   20.00    --  109.99-111.00 150.00   67
 11  ω     81.00 126.00   1.00   20.00    --  109.99 -45.00   0.00   45
 12  ω     97.00 157.00   1.00   20.00    --  109.99  61.00  60.00   60
 13  ω     46.00 109.00   1.00   20.00    --  109.99-111.00 -30.00   63
 14  ω     43.00 121.00   1.00   20.00    --  109.99 -45.00-180.00   78
 15  ω     43.00  68.00   1.00   20.00    --  109.99 -45.00   0.00   25
 16  ω     42.00 127.00   1.00   20.00    --  109.99 -45.00 -90.00   85
 17  ω     45.00 106.00   1.00   20.00    --  109.99 -95.00-150.00   61
 18  ω     42.00 127.00   1.00   20.00    --  109.99 -45.00  90.00   85
 19  ω     42.00 178.00   1.00   20.00    --  109.99   0.00-150.00  136
 20  ω     61.00 133.00   1.00   20.00    --  109.99 -77.00 -30.00   72
;
_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      0.0022434000
_diffrn_orient_matrix_UB_12      0.0322670000
_diffrn_orient_matrix_UB_13      0.0428487000
_diffrn_orient_matrix_UB_21      0.0461044000
_diffrn_orient_matrix_UB_22      -0.0838698000
_diffrn_orient_matrix_UB_23      0.0096852000
_diffrn_orient_matrix_UB_31      0.0574089000
_diffrn_orient_matrix_UB_32      0.0660885000
_diffrn_orient_matrix_UB_33      -0.0087187000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8154
_reflns_number_total             9812
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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    ?
_refine_diff_density_max         1.374
_refine_diff_density_min         -2.009
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         9812
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.040
_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)+(0.0321P)²+54.7743P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0865
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,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 Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C16(H16), C23(H23), C26(H26), C33(H33), C36(H36)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8B,H8A,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), C32(H32A,H32B,H32C), C35(H35A,H35B,H35C), C38(H38A,
 H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.49020(2) 0.87987(2) 0.27187(2) 0.02946(6) Uani 1 1 d . . . . .
W1 W 0.49431(2) 0.86769(2) 0.38156(2) 0.03926(7) Uani 1 1 d . . . . .
Br1 Br 0.48967(3) 0.88178(4) 0.19839(2) 0.04454(13) Uani 1 1 d . . . . .
O1 O 0.3931(2) 0.7016(3) 0.36912(16) 0.0662(13) Uani 1 1 d . . . . .
O2 O 0.37280(18) 1.0004(3) 0.37976(12) 0.0517(10) Uani 1 1 d . . . . .
N1 N 0.4957(2) 0.8578(4) 0.44896(15) 0.0611(15) Uani 1 1 d . . . . .
N2 N 0.5531(3) 0.8688(4) 0.46831(15) 0.0637(15) Uani 1 1 d . . . . .
N3 N 0.5638(2) 0.9860(4) 0.39507(15) 0.0483(12) Uani 1 1 d . . . . .
N4 N 0.6135(2) 0.9730(4) 0.42096(15) 0.0547(13) Uani 1 1 d . . . . .
N5 N 0.5789(2) 0.7712(3) 0.39083(14) 0.0423(10) Uani 1 1 d . . . . .
N6 N 0.6242(2) 0.7915(4) 0.41837(15) 0.0547(13) Uani 1 1 d . . . . .
N7 N 0.63842(18) 0.8845(3) 0.27020(14) 0.0365(9) Uani 1 1 d . . . . .
N8 N 0.34208(17) 0.8753(3) 0.26594(13) 0.0350(9) Uani 1 1 d . . . . .
C1 C 0.49231(19) 0.8759(3) 0.32839(18) 0.0424(13) Uani 1 1 d . . . . .
C2 C 0.4312(3) 0.7603(5) 0.37459(19) 0.0511(14) Uani 1 1 d . . . . .
C3 C 0.4182(3) 0.9536(4) 0.38083(17) 0.0450(12) Uani 1 1 d . . . . .
C4 C 0.3832(4) 0.8329(8) 0.4645(2) 0.094(3) Uani 1 1 d . . . . .
H4A H 0.368263 0.883749 0.447670 0.140 Uiso 1 1 calc GR . . . .
H4B H 0.358210 0.832219 0.487725 0.140 Uiso 1 1 calc GR . . . .
H4C H 0.379002 0.771749 0.451461 0.140 Uiso 1 1 calc GR . . . .
C5 C 0.4518(4) 0.8501(6) 0.4750(2) 0.073(2) Uani 1 1 d . . . . .
C6 C 0.4777(4) 0.8555(7) 0.5125(2) 0.091(3) Uani 1 1 d . . . . .
H6A H 0.460067 0.910076 0.526547 0.109 Uiso 1 1 calc R . . . .
H6B H 0.469418 0.796583 0.526918 0.109 Uiso 1 1 calc R . . . .
C7 C 0.5430(4) 0.8678(6) 0.5067(2) 0.081(2) Uani 1 1 d . . . . .
C8 C 0.5960(5) 0.8775(8) 0.5360(2) 0.113(4) Uani 1 1 d . . . . .
H8B H 0.619516 0.935828 0.531087 0.169 Uiso 1 1 calc GR . . . .
H8A H 0.624120 0.822731 0.534087 0.169 Uiso 1 1 calc GR . . . .
H8C H 0.578464 0.880005 0.561598 0.169 Uiso 1 1 calc GR . . . .
C9 C 0.5231(3) 1.1185(5) 0.35211(19) 0.0563(15) Uani 1 1 d . . . . .
H9A H 0.519405 1.076632 0.329913 0.084 Uiso 1 1 calc GR . . . .
H9B H 0.538400 1.180782 0.344072 0.084 Uiso 1 1 calc GR . . . .
H9C H 0.481977 1.125607 0.363844 0.084 Uiso 1 1 calc GR . . . .
C10 C 0.5693(3) 1.0752(5) 0.38115(19) 0.0509(15) Uani 1 1 d . . . . .
C11 C 0.6226(3) 1.1205(5) 0.3973(2) 0.0639(19) Uani 1 1 d . . . . .
H11 H 0.636937 1.183093 0.392444 0.077 Uiso 1 1 calc R . . . .
C12 C 0.6497(3) 1.0531(6) 0.4219(2) 0.070(2) Uani 1 1 d . . . . .
C13 C 0.7099(3) 1.0600(7) 0.4466(2) 0.089(3) Uani 1 1 d . . . . .
H13A H 0.701015 1.039046 0.472530 0.134 Uiso 1 1 calc GR . . . .
H13B H 0.724491 1.125955 0.447105 0.134 Uiso 1 1 calc GR . . . .
H13C H 0.742379 1.019517 0.435689 0.134 Uiso 1 1 calc GR . . . .
C14 C 0.5568(3) 0.6429(4) 0.34201(18) 0.0508(14) Uani 1 1 d . . . . .
H14A H 0.518965 0.615405 0.353012 0.076 Uiso 1 1 calc GR . . . .
H14B H 0.581107 0.592868 0.329706 0.076 Uiso 1 1 calc GR . . . .
H14C H 0.544878 0.691018 0.323103 0.076 Uiso 1 1 calc GR . . . .
C15 C 0.5960(3) 0.6885(4) 0.37323(17) 0.0436(12) Uani 1 1 d . . . . .
C16 C 0.6536(3) 0.6572(5) 0.38922(19) 0.0567(16) Uani 1 1 d . . . . .
H16 H 0.676454 0.602540 0.381975 0.068 Uiso 1 1 calc R . . . .
C17 C 0.6704(3) 0.7221(6) 0.4177(2) 0.067(2) Uani 1 1 d . . . . .
C18 C 0.7276(4) 0.7234(8) 0.4446(3) 0.117(4) Uani 1 1 d . . . . .
H18A H 0.751514 0.781777 0.440491 0.175 Uiso 1 1 calc GR . . . .
H18B H 0.754098 0.668329 0.439358 0.175 Uiso 1 1 calc GR . . . .
H18C H 0.713638 0.721019 0.471028 0.175 Uiso 1 1 calc GR . . . .
C19 C 0.5842(2) 0.8837(3) 0.27173(15) 0.0349(10) Uani 1 1 d . . . . .
C20 C 0.7054(2) 0.8835(3) 0.26885(17) 0.0361(11) Uani 1 1 d . . . . .
C21 C 0.7389(2) 0.8905(3) 0.30401(17) 0.0383(11) Uani 1 1 d . . . . .
C22 C 0.7048(3) 0.9008(4) 0.34194(18) 0.0493(14) Uani 1 1 d . . . . .
H22A H 0.678924 0.958240 0.341324 0.074 Uiso 1 1 calc GR . . . .
H22B H 0.735604 0.905503 0.362775 0.074 Uiso 1 1 calc GR . . . .
H22C H 0.678053 0.845283 0.345944 0.074 Uiso 1 1 calc GR . . . .
C23 C 0.8051(2) 0.8866(4) 0.30214(18) 0.0418(12) Uani 1 1 d . . . . .
H23 H 0.829244 0.892473 0.324924 0.050 Uiso 1 1 calc R . . . .
C24 C 0.8362(2) 0.8741(3) 0.26718(18) 0.0411(12) Uani 1 1 d . . . . .
C25 C 0.9084(2) 0.8675(4) 0.2668(2) 0.0508(15) Uani 1 1 d . . . . .
H25A H 0.922529 0.819110 0.284993 0.076 Uiso 1 1 calc GR . . . .
H25B H 0.926459 0.929060 0.273894 0.076 Uiso 1 1 calc GR . . . .
H25C H 0.922132 0.850226 0.241174 0.076 Uiso 1 1 calc GR . . . .
C26 C 0.8007(2) 0.8672(3) 0.23292(17) 0.0401(12) Uani 1 1 d . . . . .
H26 H 0.821706 0.858531 0.209544 0.048 Uiso 1 1 calc R . . . .
C27 C 0.7341(2) 0.8730(3) 0.23278(16) 0.0368(11) Uani 1 1 d . . . . .
C28 C 0.6959(3) 0.8676(4) 0.19560(18) 0.0477(13) Uani 1 1 d . . . . .
H28A H 0.666127 0.814851 0.197012 0.071 Uiso 1 1 calc GR . . . .
H28B H 0.724177 0.857305 0.174238 0.071 Uiso 1 1 calc GR . . . .
H28C H 0.673009 0.927155 0.191788 0.071 Uiso 1 1 calc GR . . . .
C29 C 0.3967(2) 0.8772(3) 0.26997(14) 0.0338(10) Uani 1 1 d . . . . .
C30 C 0.2762(2) 0.8733(3) 0.25919(17) 0.0362(11) Uani 1 1 d . . . . .
C31 C 0.2539(2) 0.8829(3) 0.22108(17) 0.0396(12) Uani 1 1 d . . . . .
C32 C 0.2985(3) 0.8944(4) 0.18743(18) 0.0474(13) Uani 1 1 d . . . . .
H32A H 0.322862 0.952833 0.190666 0.071 Uiso 1 1 calc GR . . . .
H32B H 0.274115 0.897775 0.163636 0.071 Uiso 1 1 calc GR . . . .
H32C H 0.326962 0.839928 0.186532 0.071 Uiso 1 1 calc GR . . . .
C33 C 0.1879(2) 0.8810(3) 0.21523(18) 0.0402(12) Uani 1 1 d . . . . .
H33 H 0.171476 0.886913 0.190093 0.048 Uiso 1 1 calc R . . . .
C34 C 0.1459(2) 0.8707(3) 0.24595(19) 0.0421(13) Uani 1 1 d . . . . .
C35 C 0.0746(2) 0.8715(4) 0.2385(2) 0.0481(14) Uani 1 1 d . . . . .
H35A H 0.060582 0.936842 0.234117 0.072 Uiso 1 1 calc GR . . . .
H35B H 0.053158 0.845218 0.260588 0.072 Uiso 1 1 calc GR . . . .
H35C H 0.064823 0.832947 0.215948 0.072 Uiso 1 1 calc GR . . . .
C36 C 0.1704(2) 0.8614(3) 0.28332(18) 0.0413(12) Uani 1 1 d . . . . .
H36 H 0.142431 0.854287 0.303892 0.050 Uiso 1 1 calc R . . . .
C37 C 0.2363(2) 0.8624(3) 0.29093(17) 0.0368(11) Uani 1 1 d . . . . .
C38 C 0.2637(2) 0.8518(4) 0.33138(17) 0.0447(12) Uani 1 1 d . . . . .
H38A H 0.292409 0.797544 0.332209 0.067 Uiso 1 1 calc GR . . . .
H38B H 0.229681 0.841453 0.349343 0.067 Uiso 1 1 calc GR . . . .
H38C H 0.286566 0.909684 0.338382 0.067 Uiso 1 1 calc GR . . . .
B1 B 0.6164(4) 0.8802(7) 0.4452(2) 0.064(2) Uani 1 1 d . . . . .
H1 H 0.652646 0.883649 0.463500 0.076 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.5284(6) . ?
Pt1 C1 1.945(6) . ?
Pt1 C19 1.967(5) . ?
Pt1 C29 1.957(5) . ?
W1 N1 2.323(5) . ?
W1 N3 2.232(5) . ?
W1 N5 2.234(4) . ?
W1 C1 1.833(6) . ?
W1 C2 1.998(7) . ?
W1 C3 1.985(6) . ?
O1 C2 1.150(7) . ?
O2 C3 1.149(7) . ?
N1 N2 1.373(7) . ?
N1 C5 1.294(8) . ?
N2 C7 1.339(8) . ?
N2 B1 1.561(10) . ?
N3 N4 1.372(6) . ?
N3 C10 1.326(8) . ?
N4 C12 1.340(9) . ?
N4 B1 1.530(11) . ?
N5 N6 1.361(6) . ?
N5 C15 1.343(7) . ?
N6 C17 1.360(8) . ?
N6 B1 1.545(9) . ?
N7 C19 1.137(6) . ?
N7 C20 1.402(5) . ?
N8 C29 1.148(6) . ?
N8 C30 1.396(5) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.495(11) . ?
C5 C6 1.396(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.394(12) . ?
C7 C8 1.495(11) . ?
C8 H8B 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C10 1.506(9) . ?
C10 C11 1.387(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(11) . ?
C12 C13 1.512(9) . ?
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 1.484(8) . ?
C15 C16 1.386(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.371(9) . ?
C17 C18 1.501(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 C21 1.393(8) . ?
C20 C27 1.394(8) . ?
C21 C22 1.502(8) . ?
C21 C23 1.389(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.386(8) . ?
C24 C25 1.514(6) . ?
C24 C26 1.389(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9300 . ?
C26 C27 1.394(6) . ?
C27 C28 1.502(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 C31 1.392(8) . ?
C30 C37 1.390(7) . ?
C31 C32 1.505(8) . ?
C31 C33 1.392(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C34 1.391(8) . ?
C34 C35 1.510(6) . ?
C34 C36 1.384(8) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C37 1.400(6) . ?
C37 C38 1.505(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
B1 H1 0.9800 . ?

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
C1 Pt1 Br1 178.53(14) . . ?
C1 Pt1 C19 89.64(19) . . ?
C1 Pt1 C29 92.42(19) . . ?
C19 Pt1 Br1 89.33(15) . . ?
C29 Pt1 Br1 88.61(15) . . ?
C29 Pt1 C19 177.9(2) . . ?
N3 W1 N1 80.5(2) . . ?
N3 W1 N5 83.90(17) . . ?
N5 W1 N1 79.82(17) . . ?
C1 W1 N1 179.38(18) . . ?
C1 W1 N3 99.7(2) . . ?
C1 W1 N5 100.76(18) . . ?
C1 W1 C2 85.4(2) . . ?
C1 W1 C3 86.7(2) . . ?
C2 W1 N1 94.3(2) . . ?
C2 W1 N3 174.9(2) . . ?
C2 W1 N5 95.5(2) . . ?
C3 W1 N1 92.7(2) . . ?
C3 W1 N3 94.9(2) . . ?
C3 W1 N5 172.5(2) . . ?
C3 W1 C2 85.0(2) . . ?
N2 N1 W1 118.5(4) . . ?
C5 N1 W1 134.1(5) . . ?
C5 N1 N2 107.2(6) . . ?
N1 N2 B1 120.4(5) . . ?
C7 N2 N1 109.2(6) . . ?
C7 N2 B1 130.3(6) . . ?
N4 N3 W1 121.7(4) . . ?
C10 N3 W1 131.6(4) . . ?
C10 N3 N4 106.7(5) . . ?
N3 N4 B1 119.2(5) . . ?
C12 N4 N3 109.3(6) . . ?
C12 N4 B1 131.3(6) . . ?
N6 N5 W1 121.4(3) . . ?
C15 N5 W1 131.1(4) . . ?
C15 N5 N6 107.5(4) . . ?
N5 N6 B1 120.1(5) . . ?
C17 N6 N5 109.4(5) . . ?
C17 N6 B1 130.5(5) . . ?
C19 N7 C20 178.6(6) . . ?
C29 N8 C30 177.3(5) . . ?
W1 C1 Pt1 178.1(3) . . ?
O1 C2 W1 176.3(6) . . ?
O2 C3 W1 177.3(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 122.3(7) . . ?
N1 C5 C6 111.5(7) . . ?
C6 C5 C4 126.2(7) . . ?
C5 C6 H6A 111.0 . . ?
C5 C6 H6B 111.0 . . ?
H6A C6 H6B 109.0 . . ?
C7 C6 C5 104.0(7) . . ?
C7 C6 H6A 111.0 . . ?
C7 C6 H6B 111.0 . . ?
N2 C7 C6 108.1(7) . . ?
N2 C7 C8 122.6(8) . . ?
C6 C7 C8 129.3(8) . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8B C8 H8A 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H8A 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 123.4(5) . . ?
N3 C10 C11 110.4(6) . . ?
C11 C10 C9 126.3(7) . . ?
C10 C11 H11 127.4 . . ?
C12 C11 C10 105.2(7) . . ?
C12 C11 H11 127.4 . . ?
N4 C12 C11 108.4(6) . . ?
N4 C12 C13 122.1(8) . . ?
C11 C12 C13 129.5(8) . . ?
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 122.6(5) . . ?
N5 C15 C16 108.7(5) . . ?
C16 C15 C14 128.7(5) . . ?
C15 C16 H16 126.5 . . ?
C17 C16 C15 107.1(5) . . ?
C17 C16 H16 126.5 . . ?
N6 C17 C16 107.2(5) . . ?
N6 C17 C18 122.8(7) . . ?
C16 C17 C18 130.0(7) . . ?
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 . . ?
N7 C19 Pt1 177.3(5) . . ?
C21 C20 N7 117.5(5) . . ?
C21 C20 C27 124.2(4) . . ?
C27 C20 N7 118.3(5) . . ?
C20 C21 C22 121.4(4) . . ?
C23 C21 C20 116.6(5) . . ?
C23 C21 C22 122.0(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23 119.2 . . ?
C24 C23 C21 121.7(5) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C25 119.7(5) . . ?
C23 C24 C26 119.6(5) . . ?
C26 C24 C25 120.8(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26 119.2 . . ?
C24 C26 C27 121.5(5) . . ?
C27 C26 H26 119.2 . . ?
C20 C27 C28 122.2(5) . . ?
C26 C27 C20 116.5(5) . . ?
C26 C27 C28 121.4(5) . . ?
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 . . ?
N8 C29 Pt1 175.0(5) . . ?
C31 C30 N8 118.2(5) . . ?
C37 C30 N8 118.2(5) . . ?
C37 C30 C31 123.6(4) . . ?
C30 C31 C32 122.1(5) . . ?
C30 C31 C33 117.0(5) . . ?
C33 C31 C32 121.0(5) . . ?
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 119.1 . . ?
C34 C33 C31 121.8(5) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C35 120.1(5) . . ?
C36 C34 C33 119.1(5) . . ?
C36 C34 C35 120.8(5) . . ?
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 119.2 . . ?
C34 C36 C37 121.6(5) . . ?
C37 C36 H36 119.2 . . ?
C30 C37 C36 116.9(5) . . ?
C30 C37 C38 120.8(4) . . ?
C36 C37 C38 122.3(5) . . ?
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 109.5 . . ?
N4 B1 N2 109.6(5) . . ?
N4 B1 N6 109.9(6) . . ?
N4 B1 H1 109.5 . . ?
N6 B1 N2 108.8(6) . . ?
N6 B1 H1 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.446 0.000 0.000 1394.1 325.0 ?
2 -0.202 0.500 0.500 1394.1 325.0 ?
3 0.250 0.104 0.500 10.8 0.0 ?
4 0.250 0.396 0.000 10.8 0.0 ?
5 0.750 0.604 0.000 10.8 0.0 ?
6 0.750 0.896 0.500 10.8 0.0 ?

_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 1.889
_oxdiff_exptl_absorpt_empirical_full_min 0.698



_publcif_funding_html            
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lb043_faces
_database_code_depnum_ccdc_archive 'CCDC 2084967'
loop_
_audit_author_name
_audit_author_address
'Liam K. Burt'
;Australian National University (ANU)
Australia
;

_audit_update_record             
;
2021-05-21 deposited with the CCDC.	2021-07-20 downloaded from the CCDC.
;
_publcif_datablock.id            {340c82c0-2146-4a79-b0e5-bcc1da740058}
# publcif _publ_body_element loop end
_audit_creation_date             2021-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C63 H61 B N7 O2 P2 Pt W, 2(C H Cl3), C24 H20 B'
_chemical_formula_sum            'C89 H83 B2 Cl6 N7 O2 P2 Pt W'
_chemical_formula_weight         1957.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         C90H86B2Cl6N7O2P2PtW
_chemical_oxdiff_usercomment     'CHCl3/n-hex vap diff, r.t.'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.9875(3)
_cell_length_b                   15.7357(2)
_cell_length_c                   26.1799(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.436(2)
_cell_angle_gamma                90
_cell_volume                     8334.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10377
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.7610
_cell_measurement_theta_min      5.0980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.152
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.558
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3904
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 10 1 0.0300
-2 -2 17 0.0478
-1 -10 1 0.0240
-13 -1 1 0.0170
12 4 -2 0.0107
-5 9 -2 0.0206
6 -9 1 0.0133
-2 1 -15 0.0466
13 -1 -7 0.0147
11 -5 0 0.0082

_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.028
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
1.1395 10.1566 0.8725 0.0430 0.1699 -0.9845
-1.8524 -1.5543 16.6437 0.2238 0.9391 0.2608
-1.3234 -10.1692 0.9515 -0.0180 -0.0652 0.9977
-13.2239 -1.3160 1.0987 -0.9699 0.1261 0.2081
12.1054 4.4322 -1.6267 0.8550 -0.1104 -0.5068
-4.5567 9.4483 -1.5264 -0.4352 0.0590 -0.8984
6.0710 -8.9142 1.3268 0.5423 -0.0729 0.8370
-2.4354 0.9203 -15.2369 -0.5147 -0.8410 -0.1669
13.2849 -1.1388 -7.4998 0.8531 -0.5216 -0.0092
11.2648 -5.1662 0.3100 0.8911 -0.1153 0.4389

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28213
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.197
_diffrn_reflns_theta_min         4.216
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  50.00   1.00   17.00    --   36.18 -19.00-120.00   82
  2  ω     15.00  75.00   1.00   17.00    --   36.18 -99.00 -30.00   60
  3  ω    -25.00  55.00   1.00   17.00    --   36.18 -38.00   0.00   80
  4  ω     24.00  51.00   1.00   17.00    --   36.18  57.00-180.00   27
  5  ω     56.00  96.00   1.00   17.00    --   36.18  57.00-180.00   40
  6  ω     93.00 176.00   1.00   68.00    --  109.99  45.00 -30.00   83
  7  ω     44.00 131.00   1.00   68.00    --  109.99 -30.00 -90.00   87
  8  ω     71.00 106.00   1.00   68.00    --  109.99 -95.00-120.00   35
  9  ω     41.00 104.00   1.00   68.00    --  109.99 -95.00 150.00   63
 10  ω     40.00 131.00   1.00   68.00    --  109.99 -30.00   0.00   91
 11  ω     42.00 136.00   1.00   68.00    --  109.99 -77.00   0.00   94
;
_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      0.0757236000
_diffrn_orient_matrix_UB_12      -0.0060958000
_diffrn_orient_matrix_UB_13      0.0213048000
_diffrn_orient_matrix_UB_21      -0.0060565000
_diffrn_orient_matrix_UB_22      0.0125224000
_diffrn_orient_matrix_UB_23      0.0569189000
_diffrn_orient_matrix_UB_31      -0.0056058000
_diffrn_orient_matrix_UB_32      -0.0968203000
_diffrn_orient_matrix_UB_33      0.0060039000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12305
_reflns_number_total             16087
_reflns_odcompleteness_completeness 98.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         2.060
_refine_diff_density_min         -1.511
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         16087
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.044
_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)+(0.0588P)²+19.0832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1277
_refine_special_details          ?
_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:
 C130(H130), C131(H131)
2.b Aromatic/amide H refined with riding coordinates:
 C55(H55), C15(H15), C41(H41), C65(H65), C35(H35), C61(H61), C42(H42),
 C74(H74), C64(H64), C45(H45), C71(H71), C101(H101), C20(H20), C81(H81),
 C25(H25), C62(H62), C44(H44), C43(H43), C31(H31), C51(H51), C34(H34), C52(H52),
  C95(H95), C01T(H01T), C54(H54), C125(H125), C111(H111), C33(H33), C113(H113),
 C121(H121), C32(H32), C73(H73), C63(H63), C93(H93), C112(H112), C72(H72),
 C102(H102), C91(H91), C85(H85), C105(H105), C53(H53), C115(H115), C103(H103),
 C82(H82), C94(H94), C114(H114), C104(H104), C124(H124), C84(H84), C92(H92),
 C122(H122), C83(H83), C123(H123), C6(H6), C7(H7), C8(H8)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C23(H23A,H23B,
 H23C), C27(H27A,H27B,H27C), C22(H22A,H22B,H22C), C10(H10A,H10B,H10C), C5(H5A,
 H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.72299(2) 0.64676(2) 0.59463(2) 0.03189(7) Uani 1 1 d . . . . .
W1 W 0.62837(2) 0.73172(2) 0.51660(2) 0.03318(8) Uani 1 1 d . . . . .
P1 P 0.83425(7) 0.62617(11) 0.63107(6) 0.0348(3) Uani 1 1 d . . . . .
P2 P 0.68735(8) 0.55545(11) 0.65041(7) 0.0372(3) Uani 1 1 d . . . . .
Cl6 Cl 0.50785(13) 0.81591(19) 0.70416(12) 0.0847(7) Uani 1 1 d . . . . .
Cl4 Cl 0.41773(18) 0.9402(2) 0.72370(15) 0.1054(10) Uani 1 1 d . . . . .
Cl2 Cl 0.70862(16) 0.3753(2) 0.44156(19) 0.1197(13) Uani 1 1 d . . . . .
Cl3 Cl 0.7421(2) 0.2040(2) 0.47457(16) 0.1204(12) Uani 1 1 d . . . . .
Cl5 Cl 0.43809(19) 0.7879(2) 0.78454(18) 0.1208(13) Uani 1 1 d . . . . .
Cl1 Cl 0.6466(2) 0.2395(3) 0.37551(19) 0.1531(19) Uani 1 1 d . . . . .
N6 N 0.6261(3) 0.8723(4) 0.5067(2) 0.0459(14) Uani 1 1 d . . . . .
O1 O 0.5948(3) 0.5371(3) 0.5161(2) 0.0495(12) Uani 1 1 d . . . . .
N2 N 0.5213(2) 0.7476(3) 0.4804(2) 0.0329(11) Uani 1 1 d . . . . .
O2 O 0.5938(3) 0.7584(4) 0.6251(2) 0.0531(13) Uani 1 1 d . . . . .
N4 N 0.6275(3) 0.7305(4) 0.4315(2) 0.0405(12) Uani 1 1 d . . . . .
N1 N 0.8198(3) 0.7839(4) 0.5018(3) 0.0506(15) Uani 1 1 d . . . . .
N3 N 0.4985(3) 0.8015(4) 0.4367(2) 0.0412(13) Uani 1 1 d . . . . .
N7 N 0.5871(3) 0.9096(4) 0.4616(2) 0.0468(14) Uani 1 1 d . . . . .
N5 N 0.5944(3) 0.7938(4) 0.3978(2) 0.0450(14) Uani 1 1 d . . . . .
C2 C 0.7762(3) 0.7596(4) 0.5186(3) 0.0367(14) Uani 1 1 d . . . . .
C1 C 0.7283(3) 0.7261(4) 0.5371(3) 0.0376(14) Uani 1 1 d . . . . .
C12 C 0.6098(3) 0.7437(4) 0.5866(3) 0.0408(15) Uani 1 1 d . . . . .
C40 C 0.8731(3) 0.5655(4) 0.5884(3) 0.0378(14) Uani 1 1 d . . . . .
C60 C 0.5995(3) 0.5366(5) 0.6451(3) 0.0403(15) Uani 1 1 d . . . . .
C70 C 0.7168(3) 0.5916(5) 0.7189(3) 0.0427(15) Uani 1 1 d . . . . .
C55 C 0.8816(3) 0.6245(5) 0.7422(3) 0.0431(16) Uani 1 1 d . . . . .
H55 H 0.877830 0.683352 0.739966 0.052 Uiso 1 1 calc R . . . .
C11 C 0.6102(3) 0.6074(5) 0.5187(3) 0.0430(16) Uani 1 1 d . . . . .
C15 C 0.4105(3) 0.7461(5) 0.4539(3) 0.0450(16) Uani 1 1 d . . . . .
H15 H 0.366710 0.732916 0.451910 0.054 Uiso 1 1 calc R . . . .
C50 C 0.8660(3) 0.5749(4) 0.6959(3) 0.0392(14) Uani 1 1 d . . . . .
C41 C 0.8372(3) 0.5491(5) 0.5363(3) 0.0410(15) Uani 1 1 d . . . . .
H41 H 0.794030 0.568796 0.524137 0.049 Uiso 1 1 calc R . . . .
C24 C 0.6510(4) 0.9354(5) 0.5406(3) 0.0467(16) Uani 1 1 d . . . . .
C65 C 0.5642(4) 0.5917(5) 0.6698(3) 0.0490(17) Uani 1 1 d . . . . .
H65 H 0.585194 0.639054 0.687924 0.059 Uiso 1 1 calc R . . . .
C14 C 0.4655(3) 0.7144(5) 0.4903(3) 0.0420(15) Uani 1 1 d . . . . .
C35 C 0.8432(3) 0.7976(5) 0.6557(3) 0.0460(16) Uani 1 1 d . . . . .
H35 H 0.800605 0.790517 0.659236 0.055 Uiso 1 1 calc R . . . .
C61 C 0.5656(4) 0.4674(5) 0.6165(3) 0.0478(17) Uani 1 1 d . . . . .
H61 H 0.588130 0.432691 0.598490 0.057 Uiso 1 1 calc R . . . .
C42 C 0.8657(3) 0.5030(5) 0.5023(3) 0.0500(17) Uani 1 1 d . . . . .
H42 H 0.841491 0.492246 0.467668 0.060 Uiso 1 1 calc R . . . .
C19 C 0.6543(3) 0.6781(5) 0.4027(3) 0.0426(15) Uani 1 1 d . . . . .
C30 C 0.8763(3) 0.7292(5) 0.6405(3) 0.0405(15) Uani 1 1 d . . . . .
C74 C 0.7233(4) 0.6797(5) 0.7272(3) 0.0488(17) Uani 1 1 d . . . . .
H74 H 0.713397 0.715816 0.698009 0.059 Uiso 1 1 calc R . . . .
C64 C 0.5011(4) 0.5770(5) 0.6675(3) 0.0512(18) Uani 1 1 d . . . . .
H64 H 0.479446 0.613785 0.685090 0.061 Uiso 1 1 calc R . . . .
C45 C 0.9374(3) 0.5348(5) 0.6056(3) 0.0449(16) Uani 1 1 d . . . . .
H45 H 0.961647 0.544540 0.640345 0.054 Uiso 1 1 calc R . . . .
C16 C 0.4322(3) 0.8007(5) 0.4210(3) 0.0454(16) Uani 1 1 d . . . . .
C71 C 0.7316(4) 0.5398(6) 0.7639(3) 0.0531(19) Uani 1 1 d . . . . .
H71 H 0.727731 0.481106 0.760115 0.064 Uiso 1 1 calc R . . . .
C120 C 0.8537(4) 1.1031(5) 0.7332(4) 0.0553(19) Uani 1 1 d . . . . .
C18 C 0.6954(3) 0.6036(5) 0.4242(3) 0.0508(18) Uani 1 1 d . . . . .
H18A H 0.739438 0.621972 0.441578 0.076 Uiso 1 1 calc GR . . . .
H18B H 0.696652 0.565596 0.395783 0.076 Uiso 1 1 calc GR . . . .
H18C H 0.676826 0.574755 0.449179 0.076 Uiso 1 1 calc GR . . . .
C101 C 0.7247(4) 0.9758(6) 0.7427(3) 0.0534(19) Uani 1 1 d . . . . .
H101 H 0.754107 0.937034 0.734786 0.064 Uiso 1 1 calc R . . . .
C13 C 0.4665(3) 0.6539(5) 0.5338(3) 0.0504(18) Uani 1 1 d . . . . .
H13A H 0.488217 0.602451 0.528165 0.076 Uiso 1 1 calc GR . . . .
H13B H 0.421951 0.641267 0.534502 0.076 Uiso 1 1 calc GR . . . .
H13C H 0.489862 0.678741 0.567006 0.076 Uiso 1 1 calc GR . . . .
C21 C 0.6020(4) 0.7793(6) 0.3488(3) 0.059(2) Uani 1 1 d . . . . .
C20 C 0.6392(4) 0.7069(6) 0.3510(3) 0.058(2) Uani 1 1 d . . . . .
H20 H 0.651824 0.681997 0.322970 0.069 Uiso 1 1 calc R . . . .
C80 C 0.7150(4) 0.4472(5) 0.6443(3) 0.0502(18) Uani 1 1 d . . . . .
C81 C 0.7419(4) 0.4302(6) 0.6022(4) 0.063(2) Uani 1 1 d . . . . .
H81 H 0.743589 0.472320 0.577716 0.076 Uiso 1 1 calc R . . . .
C25 C 0.6300(4) 1.0114(5) 0.5174(4) 0.058(2) Uani 1 1 d . . . . .
H25 H 0.641009 1.064956 0.532128 0.070 Uiso 1 1 calc R . . . .
C62 C 0.5004(3) 0.4480(7) 0.6136(3) 0.060(2) Uani 1 1 d . . . . .
H62 H 0.479764 0.399773 0.596349 0.072 Uiso 1 1 calc R . . . .
C100 C 0.7498(3) 1.0519(5) 0.7684(3) 0.0477(17) Uani 1 1 d . . . . .
C110 C 0.8469(3) 1.1496(5) 0.8293(3) 0.0526(18) Uani 1 1 d . . . . .
C44 C 0.9660(3) 0.4898(5) 0.5718(3) 0.0485(17) Uani 1 1 d . . . . .
H44 H 1.009284 0.470618 0.583740 0.058 Uiso 1 1 calc R . . . .
C43 C 0.9299(4) 0.4737(5) 0.5201(3) 0.0522(18) Uani 1 1 d . . . . .
H43 H 0.948838 0.443091 0.497497 0.063 Uiso 1 1 calc R . . . .
C31 C 0.9402(4) 0.7411(6) 0.6361(3) 0.056(2) Uani 1 1 d . . . . .
H31 H 0.963454 0.695511 0.627401 0.067 Uiso 1 1 calc R . . . .
C51 C 0.8725(3) 0.4869(5) 0.6999(3) 0.0485(17) Uani 1 1 d . . . . .
H51 H 0.862818 0.453698 0.669417 0.058 Uiso 1 1 calc R . . . .
C34 C 0.8735(4) 0.8753(5) 0.6652(4) 0.058(2) Uani 1 1 d . . . . .
H34 H 0.851544 0.920350 0.676079 0.069 Uiso 1 1 calc R . . . .
C52 C 0.8936(4) 0.4484(5) 0.7496(3) 0.0531(19) Uani 1 1 d . . . . .
H52 H 0.897609 0.389606 0.752339 0.064 Uiso 1 1 calc R . . . .
C95 C 0.8435(4) 0.9338(6) 0.8443(4) 0.063(2) Uani 1 1 d . . . . .
H95 H 0.807402 0.952725 0.855365 0.076 Uiso 1 1 calc R . . . .
C01T C 0.7586(4) 0.6617(6) 0.8207(3) 0.063(2) Uani 1 1 d . . . . .
H01T H 0.772783 0.684777 0.854495 0.075 Uiso 1 1 calc R . . . .
C54 C 0.9025(3) 0.5854(6) 0.7914(3) 0.0513(18) Uani 1 1 d . . . . .
H54 H 0.912568 0.617906 0.822211 0.062 Uiso 1 1 calc R . . . .
C125 C 0.8203(5) 1.0806(5) 0.6808(4) 0.063(2) Uani 1 1 d . . . . .
H125 H 0.779785 1.053029 0.674913 0.075 Uiso 1 1 calc R . . . .
C111 C 0.8745(4) 1.1363(5) 0.8834(4) 0.057(2) Uani 1 1 d . . . . .
H111 H 0.885465 1.081175 0.895338 0.068 Uiso 1 1 calc R . . . .
C90 C 0.8675(4) 0.9837(5) 0.8095(3) 0.0526(19) Uani 1 1 d . . . . .
C33 C 0.9363(4) 0.8878(6) 0.6590(4) 0.069(3) Uani 1 1 d . . . . .
H33 H 0.956080 0.941142 0.664497 0.083 Uiso 1 1 calc R . . . .
C17 C 0.3936(4) 0.8551(6) 0.3760(3) 0.066(2) Uani 1 1 d . . . . .
H17A H 0.407903 0.913059 0.381966 0.099 Uiso 1 1 calc GR . . . .
H17B H 0.347365 0.851440 0.374105 0.099 Uiso 1 1 calc GR . . . .
H17C H 0.400918 0.835429 0.343335 0.099 Uiso 1 1 calc GR . . . .
C113 C 0.8724(4) 1.2856(6) 0.9041(4) 0.068(2) Uani 1 1 d . . . . .
H113 H 0.881450 1.330243 0.928203 0.082 Uiso 1 1 calc R . . . .
C121 C 0.9132(5) 1.1482(7) 0.7383(5) 0.080(3) Uani 1 1 d . . . . .
H121 H 0.937207 1.165626 0.771892 0.095 Uiso 1 1 calc R . . . .
C32 C 0.9690(4) 0.8197(6) 0.6444(4) 0.073(3) Uani 1 1 d . . . . .
H32 H 1.011233 0.827352 0.640123 0.088 Uiso 1 1 calc R . . . .
C73 C 0.7440(4) 0.7141(6) 0.7770(3) 0.0552(19) Uani 1 1 d . . . . .
H73 H 0.748138 0.772731 0.781251 0.066 Uiso 1 1 calc R . . . .
C23 C 0.6976(4) 0.9191(5) 0.5939(3) 0.059(2) Uani 1 1 d . . . . .
H23A H 0.672798 0.910356 0.619408 0.089 Uiso 1 1 calc GR . . . .
H23B H 0.726314 0.967156 0.604182 0.089 Uiso 1 1 calc GR . . . .
H23C H 0.723457 0.869424 0.592165 0.089 Uiso 1 1 calc GR . . . .
B1 B 0.5484(4) 0.8551(6) 0.4162(3) 0.0462(18) Uani 1 1 d . . . . .
C63 C 0.4663(4) 0.5082(6) 0.6396(3) 0.060(2) Uani 1 1 d . . . . .
H63 H 0.421728 0.500920 0.637566 0.072 Uiso 1 1 calc R . . . .
C93 C 0.9261(5) 0.8260(6) 0.8471(4) 0.076(3) Uani 1 1 d . . . . .
H93 H 0.945019 0.773844 0.859181 0.091 Uiso 1 1 calc R . . . .
C26 C 0.5894(4) 0.9937(5) 0.4682(4) 0.061(2) Uani 1 1 d . . . . .
C112 C 0.8865(4) 1.2031(6) 0.9208(4) 0.065(2) Uani 1 1 d . . . . .
H112 H 0.903828 1.191325 0.956591 0.078 Uiso 1 1 calc R . . . .
C72 C 0.7522(4) 0.5753(6) 0.8141(3) 0.058(2) Uani 1 1 d . . . . .
H72 H 0.761748 0.540123 0.843700 0.070 Uiso 1 1 calc R . . . .
C102 C 0.6587(4) 0.9564(6) 0.7288(3) 0.062(2) Uani 1 1 d . . . . .
H102 H 0.644494 0.905325 0.711619 0.074 Uiso 1 1 calc R . . . .
C27 C 0.5503(6) 1.0545(6) 0.4264(4) 0.082(3) Uani 1 1 d . . . . .
H27A H 0.567380 1.052887 0.395827 0.123 Uiso 1 1 calc GR . . . .
H27B H 0.554125 1.111166 0.440473 0.123 Uiso 1 1 calc GR . . . .
H27C H 0.504622 1.037895 0.416387 0.123 Uiso 1 1 calc GR . . . .
C91 C 0.9224(4) 0.9527(6) 0.7952(3) 0.061(2) Uani 1 1 d . . . . .
H91 H 0.940419 0.985079 0.772782 0.073 Uiso 1 1 calc R . . . .
C85 C 0.7061(5) 0.3808(6) 0.6799(4) 0.073(3) Uani 1 1 d . . . . .
H85 H 0.684042 0.391222 0.705714 0.088 Uiso 1 1 calc R . . . .
C105 C 0.7021(4) 1.1066(6) 0.7789(3) 0.057(2) Uani 1 1 d . . . . .
H105 H 0.715694 1.158162 0.795665 0.068 Uiso 1 1 calc R . . . .
C53 C 0.9083(4) 0.4980(6) 0.7944(3) 0.063(2) Uani 1 1 d . . . . .
H53 H 0.922529 0.472125 0.827435 0.075 Uiso 1 1 calc R . . . .
C115 C 0.8332(4) 1.2350(5) 0.8146(4) 0.064(2) Uani 1 1 d . . . . .
H115 H 0.815647 1.247650 0.778945 0.077 Uiso 1 1 calc R . . . .
C22 C 0.5759(6) 0.8405(8) 0.3044(3) 0.087(4) Uani 1 1 d . . . . .
H22A H 0.528679 0.835930 0.292656 0.130 Uiso 1 1 calc GR . . . .
H22B H 0.594537 0.827509 0.275561 0.130 Uiso 1 1 calc GR . . . .
H22C H 0.587946 0.897311 0.316576 0.130 Uiso 1 1 calc GR . . . .
C103 C 0.6130(4) 1.0112(7) 0.7397(4) 0.069(3) Uani 1 1 d . . . . .
H103 H 0.568197 0.997808 0.730410 0.083 Uiso 1 1 calc R . . . .
C82 C 0.7664(5) 0.3487(7) 0.5973(6) 0.097(4) Uani 1 1 d . . . . .
H82 H 0.785424 0.336723 0.569867 0.116 Uiso 1 1 calc R . . . .
B2 B 0.8298(4) 1.0741(6) 0.7850(4) 0.049(2) Uani 1 1 d . . . . .
C94 C 0.8725(5) 0.8559(6) 0.8630(4) 0.079(3) Uani 1 1 d . . . . .
H94 H 0.855634 0.823967 0.886252 0.094 Uiso 1 1 calc R . . . .
C114 C 0.8444(5) 1.3008(6) 0.8506(4) 0.070(3) Uani 1 1 d . . . . .
H114 H 0.833214 1.355989 0.838948 0.084 Uiso 1 1 calc R . . . .
C104 C 0.6355(4) 1.0865(7) 0.7650(4) 0.070(3) Uani 1 1 d . . . . .
H104 H 0.605488 1.124402 0.772841 0.084 Uiso 1 1 calc R . . . .
C124 C 0.8450(6) 1.0979(7) 0.6371(5) 0.085(3) Uani 1 1 d . . . . .
H124 H 0.822518 1.079626 0.603347 0.102 Uiso 1 1 calc R . . . .
C84 C 0.7313(7) 0.3009(7) 0.6742(6) 0.103(5) Uani 1 1 d . . . . .
H84 H 0.727858 0.257441 0.697423 0.123 Uiso 1 1 calc R . . . .
C92 C 0.9513(5) 0.8745(6) 0.8132(4) 0.074(3) Uani 1 1 d . . . . .
H92 H 0.987444 0.855230 0.802302 0.089 Uiso 1 1 calc R . . . .
C122 C 0.9373(5) 1.1673(8) 0.6954(6) 0.095(4) Uani 1 1 d . . . . .
H122 H 0.976740 1.197274 0.700621 0.114 Uiso 1 1 calc R . . . .
C83 C 0.7622(6) 0.2854(7) 0.6335(7) 0.110(6) Uani 1 1 d . . . . .
H83 H 0.780112 0.232080 0.630784 0.132 Uiso 1 1 calc R . . . .
C130 C 0.7194(6) 0.2750(7) 0.4208(5) 0.088(3) Uani 1 1 d . . . . .
H130 H 0.754846 0.276163 0.402905 0.106 Uiso 1 1 calc R . . . .
C131 C 0.4739(5) 0.8683(7) 0.7562(5) 0.086(3) Uani 1 1 d . . . . .
H131 H 0.509252 0.896251 0.783036 0.104 Uiso 1 1 calc R . . . .
C123 C 0.9039(7) 1.1427(8) 0.6454(7) 0.107(5) Uani 1 1 d . . . . .
H123 H 0.920631 1.155991 0.616823 0.128 Uiso 1 1 calc R . . . .
C3 C 0.8610(4) 0.8363(5) 0.4821(3) 0.0507(18) Uani 1 1 d . . . . .
C9 C 0.9220(4) 0.8052(7) 0.4798(3) 0.059(2) Uani 1 1 d . . . . .
C10 C 0.9441(5) 0.7154(8) 0.4965(4) 0.087(4) Uani 1 1 d . . . . .
H10A H 0.969751 0.715368 0.532801 0.131 Uiso 1 1 calc GR . . . .
H10B H 0.970607 0.694224 0.474470 0.131 Uiso 1 1 calc GR . . . .
H10C H 0.906075 0.679672 0.492677 0.131 Uiso 1 1 calc GR . . . .
C5 C 0.7713(7) 0.9465(7) 0.4677(5) 0.108(5) Uani 1 1 d . . . . .
H5A H 0.738497 0.905551 0.450938 0.162 Uiso 1 1 calc GR . . . .
H5B H 0.761383 1.000260 0.450130 0.162 Uiso 1 1 calc GR . . . .
H5C H 0.771385 0.952515 0.504248 0.162 Uiso 1 1 calc GR . . . .
C4 C 0.8380(6) 0.9169(6) 0.4645(4) 0.072(3) Uani 1 1 d . . . . .
C6 C 0.8829(8) 0.9668(7) 0.4456(5) 0.103(4) Uani 1 1 d . . . . .
H6 H 0.870166 1.021270 0.433298 0.123 Uiso 1 1 calc R . . . .
C7 C 0.9430(7) 0.9394(9) 0.4443(5) 0.101(5) Uani 1 1 d . . . . .
H7 H 0.971166 0.975341 0.432436 0.121 Uiso 1 1 calc R . . . .
C8 C 0.9628(5) 0.8598(9) 0.4604(4) 0.082(3) Uani 1 1 d . . . . .
H8 H 1.004134 0.840952 0.458440 0.098 Uiso 1 1 calc R . . . .
H1 H 0.518(3) 0.888(5) 0.379(3) 0.04(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 W1 2.7828(4) . ?
Pt1 P1 2.2984(15) . ?
Pt1 P2 2.3105(17) . ?
Pt1 C1 1.984(7) . ?
W1 N6 2.226(6) . ?
W1 N2 2.209(5) . ?
W1 N4 2.223(6) . ?
W1 C1 2.024(6) . ?
W1 C12 1.983(7) . ?
W1 C11 1.996(8) . ?
P1 C40 1.819(7) . ?
P1 C50 1.837(7) . ?
P1 C30 1.830(7) . ?
P2 C60 1.835(6) . ?
P2 C70 1.825(7) . ?
P2 C80 1.820(7) . ?
Cl6 C131 1.888(13) . ?
Cl4 C131 1.692(11) . ?
Cl2 C130 1.704(12) . ?
Cl3 C130 1.759(12) . ?
Cl5 C131 1.735(10) . ?
Cl1 C130 1.757(12) . ?
N6 N7 1.377(8) . ?
N6 C24 1.342(9) . ?
O1 C11 1.150(9) . ?
N2 N3 1.401(7) . ?
N2 C14 1.369(8) . ?
O2 C12 1.167(8) . ?
N4 N5 1.387(8) . ?
N4 C19 1.338(9) . ?
N1 C2 1.177(8) . ?
N1 C3 1.390(9) . ?
N3 C16 1.341(9) . ?
N3 B1 1.548(10) . ?
N7 B1 1.514(11) . ?
N7 C26 1.334(10) . ?
N5 C21 1.355(10) . ?
N5 B1 1.531(10) . ?
C2 C1 1.335(9) . ?
C40 C41 1.395(9) . ?
C40 C45 1.390(9) . ?
C60 C65 1.406(10) . ?
C60 C61 1.402(10) . ?
C70 C74 1.405(11) . ?
C70 C71 1.397(10) . ?
C55 H55 0.9300 . ?
C55 C50 1.405(10) . ?
C55 C54 1.389(10) . ?
C15 H15 0.9300 . ?
C15 C14 1.380(9) . ?
C15 C16 1.378(11) . ?
C50 C51 1.394(10) . ?
C41 H41 0.9300 . ?
C41 C42 1.400(9) . ?
C24 C25 1.361(11) . ?
C24 C23 1.496(11) . ?
C65 H65 0.9300 . ?
C65 C64 1.329(10) . ?
C14 C13 1.480(10) . ?
C35 H35 0.9300 . ?
C35 C30 1.395(10) . ?
C35 C34 1.370(11) . ?
C61 H61 0.9300 . ?
C61 C62 1.383(10) . ?
C42 H42 0.9300 . ?
C42 C43 1.382(10) . ?
C19 C18 1.476(10) . ?
C19 C20 1.382(11) . ?
C30 C31 1.389(9) . ?
C74 H74 0.9300 . ?
C74 C73 1.371(11) . ?
C64 H64 0.9300 . ?
C64 C63 1.399(11) . ?
C45 H45 0.9300 . ?
C45 C44 1.388(10) . ?
C16 C17 1.505(10) . ?
C71 H71 0.9300 . ?
C71 C72 1.388(11) . ?
C120 C125 1.410(12) . ?
C120 C121 1.411(12) . ?
C120 B2 1.631(12) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C101 H101 0.9300 . ?
C101 C100 1.406(11) . ?
C101 C102 1.370(10) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C21 C20 1.373(12) . ?
C21 C22 1.496(11) . ?
C20 H20 0.9300 . ?
C80 C81 1.390(12) . ?
C80 C85 1.446(12) . ?
C81 H81 0.9300 . ?
C81 C82 1.401(13) . ?
C25 H25 0.9300 . ?
C25 C26 1.371(12) . ?
C62 H62 0.9300 . ?
C62 C63 1.460(12) . ?
C100 C105 1.401(11) . ?
C100 B2 1.656(10) . ?
C110 C111 1.396(12) . ?
C110 C115 1.407(11) . ?
C110 B2 1.632(12) . ?
C44 H44 0.9300 . ?
C44 C43 1.386(11) . ?
C43 H43 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.369(12) . ?
C51 H51 0.9300 . ?
C51 C52 1.396(10) . ?
C34 H34 0.9300 . ?
C34 C33 1.385(11) . ?
C52 H52 0.9300 . ?
C52 C53 1.374(12) . ?
C95 H95 0.9300 . ?
C95 C90 1.394(12) . ?
C95 C94 1.397(12) . ?
C01T H01T 0.9300 . ?
C01T C73 1.376(12) . ?
C01T C72 1.372(12) . ?
C54 H54 0.9300 . ?
C54 C53 1.382(12) . ?
C125 H125 0.9300 . ?
C125 C124 1.403(13) . ?
C111 H111 0.9300 . ?
C111 C112 1.411(12) . ?
C90 C91 1.392(12) . ?
C90 B2 1.670(11) . ?
C33 H33 0.9300 . ?
C33 C32 1.380(13) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C113 H113 0.9300 . ?
C113 C112 1.376(12) . ?
C113 C114 1.387(14) . ?
C121 H121 0.9300 . ?
C121 C122 1.383(16) . ?
C32 H32 0.9300 . ?
C73 H73 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
B1 H1 1.14(7) . ?
C63 H63 0.9300 . ?
C93 H93 0.9300 . ?
C93 C94 1.381(15) . ?
C93 C92 1.378(15) . ?
C26 C27 1.519(11) . ?
C112 H112 0.9300 . ?
C72 H72 0.9300 . ?
C102 H102 0.9300 . ?
C102 C103 1.375(13) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C91 H91 0.9300 . ?
C91 C92 1.396(12) . ?
C85 H85 0.9300 . ?
C85 C84 1.387(15) . ?
C105 H105 0.9300 . ?
C105 C104 1.385(11) . ?
C53 H53 0.9300 . ?
C115 H115 0.9300 . ?
C115 C114 1.377(13) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C103 H103 0.9300 . ?
C103 C104 1.377(14) . ?
C82 H82 0.9300 . ?
C82 C83 1.393(18) . ?
C94 H94 0.9300 . ?
C114 H114 0.9300 . ?
C104 H104 0.9300 . ?
C124 H124 0.9300 . ?
C124 C123 1.389(18) . ?
C84 H84 0.9300 . ?
C84 C83 1.41(2) . ?
C92 H92 0.9300 . ?
C122 H122 0.9300 . ?
C122 C123 1.367(19) . ?
C83 H83 0.9300 . ?
C130 H130 0.9800 . ?
C131 H131 0.9800 . ?
C123 H123 0.9300 . ?
C3 C9 1.387(12) . ?
C3 C4 1.392(13) . ?
C9 C10 1.514(14) . ?
C9 C8 1.402(12) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C4 1.497(15) . ?
C4 C6 1.414(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.341(19) . ?
C7 H7 0.9300 . ?
C7 C8 1.351(17) . ?
C8 H8 0.9300 . ?

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 W1 145.09(4) . . ?
P1 Pt1 P2 96.55(6) . . ?
P2 Pt1 W1 118.36(4) . . ?
C1 Pt1 W1 46.62(17) . . ?
C1 Pt1 P1 98.49(17) . . ?
C1 Pt1 P2 164.83(17) . . ?
N6 W1 Pt1 123.51(15) . . ?
N2 W1 Pt1 144.62(14) . . ?
N2 W1 N6 81.3(2) . . ?
N2 W1 N4 80.47(19) . . ?
N4 W1 Pt1 123.07(14) . . ?
N4 W1 N6 84.1(2) . . ?
C1 W1 Pt1 45.4(2) . . ?
C1 W1 N6 93.6(2) . . ?
C1 W1 N2 169.4(2) . . ?
C1 W1 N4 89.8(2) . . ?
C12 W1 Pt1 69.17(19) . . ?
C12 W1 N6 90.6(3) . . ?
C12 W1 N2 87.6(2) . . ?
C12 W1 N4 167.5(2) . . ?
C12 W1 C1 101.8(3) . . ?
C12 W1 C11 88.9(3) . . ?
C11 W1 Pt1 67.25(19) . . ?
C11 W1 N6 168.0(2) . . ?
C11 W1 N2 86.7(2) . . ?
C11 W1 N4 93.9(2) . . ?
C11 W1 C1 98.2(3) . . ?
C40 P1 Pt1 113.0(2) . . ?
C40 P1 C50 103.0(3) . . ?
C40 P1 C30 105.6(3) . . ?
C50 P1 Pt1 121.59(19) . . ?
C30 P1 Pt1 109.4(2) . . ?
C30 P1 C50 102.7(3) . . ?
C60 P2 Pt1 122.7(2) . . ?
C70 P2 Pt1 110.2(2) . . ?
C70 P2 C60 101.3(3) . . ?
C80 P2 Pt1 111.2(3) . . ?
C80 P2 C60 100.3(3) . . ?
C80 P2 C70 110.2(4) . . ?
N7 N6 W1 120.9(4) . . ?
C24 N6 W1 131.7(5) . . ?
C24 N6 N7 106.9(6) . . ?
N3 N2 W1 120.4(4) . . ?
C14 N2 W1 134.3(4) . . ?
C14 N2 N3 105.2(5) . . ?
N5 N4 W1 120.0(4) . . ?
C19 N4 W1 132.6(5) . . ?
C19 N4 N5 107.4(6) . . ?
C2 N1 C3 162.1(8) . . ?
N2 N3 B1 119.8(5) . . ?
C16 N3 N2 110.3(6) . . ?
C16 N3 B1 129.8(6) . . ?
N6 N7 B1 120.3(6) . . ?
C26 N7 N6 108.6(7) . . ?
C26 N7 B1 131.1(7) . . ?
N4 N5 B1 120.3(6) . . ?
C21 N5 N4 108.5(6) . . ?
C21 N5 B1 130.3(7) . . ?
N1 C2 C1 175.7(8) . . ?
Pt1 C1 W1 88.0(2) . . ?
C2 C1 Pt1 136.4(5) . . ?
C2 C1 W1 135.6(5) . . ?
O2 C12 W1 171.9(6) . . ?
C41 C40 P1 118.9(5) . . ?
C45 C40 P1 122.6(5) . . ?
C45 C40 C41 118.5(6) . . ?
C65 C60 P2 120.5(6) . . ?
C61 C60 P2 121.6(5) . . ?
C61 C60 C65 117.9(6) . . ?
C74 C70 P2 116.9(6) . . ?
C71 C70 P2 126.0(6) . . ?
C71 C70 C74 117.1(7) . . ?
C50 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C54 C55 C50 119.9(7) . . ?
O1 C11 W1 173.8(6) . . ?
C14 C15 H15 126.2 . . ?
C16 C15 H15 126.2 . . ?
C16 C15 C14 107.6(6) . . ?
C55 C50 P1 119.9(5) . . ?
C51 C50 P1 120.7(6) . . ?
C51 C50 C55 119.4(7) . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.4(6) . . ?
C42 C41 H41 119.8 . . ?
N6 C24 C25 109.4(7) . . ?
N6 C24 C23 122.2(7) . . ?
C25 C24 C23 128.3(7) . . ?
C60 C65 H65 119.5 . . ?
C64 C65 C60 120.9(7) . . ?
C64 C65 H65 119.5 . . ?
N2 C14 C15 109.3(6) . . ?
N2 C14 C13 123.7(6) . . ?
C15 C14 C13 127.0(6) . . ?
C30 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C30 119.9(7) . . ?
C60 C61 H61 118.1 . . ?
C62 C61 C60 123.7(8) . . ?
C62 C61 H61 118.1 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.1(7) . . ?
C43 C42 H42 119.9 . . ?
N4 C19 C18 124.4(6) . . ?
N4 C19 C20 109.2(7) . . ?
C20 C19 C18 126.3(7) . . ?
C35 C30 P1 117.6(5) . . ?
C31 C30 P1 123.4(6) . . ?
C31 C30 C35 118.9(7) . . ?
C70 C74 H74 119.0 . . ?
C73 C74 C70 122.0(8) . . ?
C73 C74 H74 119.0 . . ?
C65 C64 H64 118.9 . . ?
C65 C64 C63 122.2(8) . . ?
C63 C64 H64 118.9 . . ?
C40 C45 H45 119.4 . . ?
C44 C45 C40 121.2(7) . . ?
C44 C45 H45 119.4 . . ?
N3 C16 C15 107.6(6) . . ?
N3 C16 C17 122.2(7) . . ?
C15 C16 C17 130.1(7) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 C70 120.5(8) . . ?
C72 C71 H71 119.8 . . ?
C125 C120 C121 114.6(9) . . ?
C125 C120 B2 123.7(7) . . ?
C121 C120 B2 121.5(9) . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C100 C101 H101 118.6 . . ?
C102 C101 H101 118.6 . . ?
C102 C101 C100 122.8(8) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C21 C20 108.0(7) . . ?
N5 C21 C22 121.1(9) . . ?
C20 C21 C22 130.7(8) . . ?
C19 C20 H20 126.5 . . ?
C21 C20 C19 107.0(7) . . ?
C21 C20 H20 126.5 . . ?
C81 C80 P2 117.2(6) . . ?
C81 C80 C85 121.4(8) . . ?
C85 C80 P2 121.4(7) . . ?
C80 C81 H81 120.5 . . ?
C80 C81 C82 119.0(10) . . ?
C82 C81 H81 120.5 . . ?
C24 C25 H25 126.6 . . ?
C24 C25 C26 106.7(7) . . ?
C26 C25 H25 126.6 . . ?
C61 C62 H62 122.2 . . ?
C61 C62 C63 115.6(8) . . ?
C63 C62 H62 122.2 . . ?
C101 C100 B2 122.0(7) . . ?
C105 C100 C101 114.9(7) . . ?
C105 C100 B2 123.1(7) . . ?
C111 C110 C115 114.8(8) . . ?
C111 C110 B2 124.4(7) . . ?
C115 C110 B2 120.7(8) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 C45 120.0(7) . . ?
C43 C44 H44 120.0 . . ?
C42 C43 C44 119.8(7) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.3(8) . . ?
C32 C31 H31 119.8 . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.1(8) . . ?
C52 C51 H51 119.9 . . ?
C35 C34 H34 119.5 . . ?
C35 C34 C33 121.0(8) . . ?
C33 C34 H34 119.5 . . ?
C51 C52 H52 120.2 . . ?
C53 C52 C51 119.5(8) . . ?
C53 C52 H52 120.2 . . ?
C90 C95 H95 119.2 . . ?
C90 C95 C94 121.6(10) . . ?
C94 C95 H95 119.2 . . ?
C73 C01T H01T 120.1 . . ?
C72 C01T H01T 120.1 . . ?
C72 C01T C73 119.8(8) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 C55 119.7(8) . . ?
C53 C54 H54 120.2 . . ?
C120 C125 H125 118.4 . . ?
C124 C125 C120 123.3(10) . . ?
C124 C125 H125 118.4 . . ?
C110 C111 H111 118.6 . . ?
C110 C111 C112 122.7(8) . . ?
C112 C111 H111 118.6 . . ?
C95 C90 B2 121.0(7) . . ?
C91 C90 C95 116.6(8) . . ?
C91 C90 B2 122.4(8) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 C34 118.8(8) . . ?
C32 C33 H33 120.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C112 C113 H113 120.6 . . ?
C112 C113 C114 118.7(9) . . ?
C114 C113 H113 120.6 . . ?
C120 C121 H121 118.7 . . ?
C122 C121 C120 122.6(12) . . ?
C122 C121 H121 118.7 . . ?
C31 C32 C33 120.9(8) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C74 C73 C01T 119.8(8) . . ?
C74 C73 H73 120.1 . . ?
C01T C73 H73 120.1 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 B1 H1 106(4) . . ?
N7 B1 N3 107.9(6) . . ?
N7 B1 N5 110.5(6) . . ?
N7 B1 H1 119(4) . . ?
N5 B1 N3 107.9(7) . . ?
N5 B1 H1 105(4) . . ?
C64 C63 C62 119.5(7) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C94 C93 H93 120.4 . . ?
C92 C93 H93 120.4 . . ?
C92 C93 C94 119.2(9) . . ?
N7 C26 C25 108.4(7) . . ?
N7 C26 C27 122.5(9) . . ?
C25 C26 C27 129.1(9) . . ?
C111 C112 H112 120.0 . . ?
C113 C112 C111 119.9(9) . . ?
C113 C112 H112 120.0 . . ?
C71 C72 H72 119.6 . . ?
C01T C72 C71 120.9(8) . . ?
C01T C72 H72 119.6 . . ?
C101 C102 H102 119.5 . . ?
C101 C102 C103 121.1(9) . . ?
C103 C102 H102 119.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C90 C91 H91 118.9 . . ?
C90 C91 C92 122.2(10) . . ?
C92 C91 H91 118.9 . . ?
C80 C85 H85 121.1 . . ?
C84 C85 C80 117.9(12) . . ?
C84 C85 H85 121.1 . . ?
C100 C105 H105 119.0 . . ?
C104 C105 C100 122.1(9) . . ?
C104 C105 H105 119.0 . . ?
C52 C53 C54 121.4(8) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 H53 119.3 . . ?
C110 C115 H115 118.5 . . ?
C114 C115 C110 123.1(9) . . ?
C114 C115 H115 118.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C102 C103 H103 121.0 . . ?
C102 C103 C104 118.0(8) . . ?
C104 C103 H103 121.0 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 C81 120.1(12) . . ?
C83 C82 H82 120.0 . . ?
C120 B2 C100 110.8(6) . . ?
C120 B2 C110 109.2(7) . . ?
C120 B2 C90 109.8(7) . . ?
C100 B2 C90 105.4(6) . . ?
C110 B2 C100 110.8(7) . . ?
C110 B2 C90 110.8(6) . . ?
C95 C94 H94 119.8 . . ?
C93 C94 C95 120.5(10) . . ?
C93 C94 H94 119.8 . . ?
C113 C114 H114 119.7 . . ?
C115 C114 C113 120.7(9) . . ?
C115 C114 H114 119.7 . . ?
C105 C104 H104 119.4 . . ?
C103 C104 C105 121.1(9) . . ?
C103 C104 H104 119.4 . . ?
C125 C124 H124 120.7 . . ?
C123 C124 C125 118.6(12) . . ?
C123 C124 H124 120.7 . . ?
C85 C84 H84 119.9 . . ?
C85 C84 C83 120.2(12) . . ?
C83 C84 H84 119.9 . . ?
C93 C92 C91 119.9(10) . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
C121 C122 H122 119.6 . . ?
C123 C122 C121 120.8(11) . . ?
C123 C122 H122 119.6 . . ?
C82 C83 C84 121.1(11) . . ?
C82 C83 H83 119.5 . . ?
C84 C83 H83 119.5 . . ?
Cl2 C130 Cl3 111.3(7) . . ?
Cl2 C130 Cl1 110.1(7) . . ?
Cl2 C130 H130 108.5 . . ?
Cl3 C130 H130 108.5 . . ?
Cl1 C130 Cl3 109.9(6) . . ?
Cl1 C130 H130 108.5 . . ?
Cl6 C131 H131 110.7 . . ?
Cl4 C131 Cl6 106.0(6) . . ?
Cl4 C131 Cl5 112.4(6) . . ?
Cl4 C131 H131 110.7 . . ?
Cl5 C131 Cl6 106.3(6) . . ?
Cl5 C131 H131 110.7 . . ?
C124 C123 H123 120.0 . . ?
C122 C123 C124 120.1(11) . . ?
C122 C123 H123 120.0 . . ?
N1 C3 C4 117.9(8) . . ?
C9 C3 N1 118.6(8) . . ?
C9 C3 C4 123.4(8) . . ?
C3 C9 C10 122.2(8) . . ?
C3 C9 C8 117.4(10) . . ?
C8 C9 C10 120.4(9) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
C3 C4 C5 120.7(8) . . ?
C3 C4 C6 114.6(11) . . ?
C6 C4 C5 124.6(11) . . ?
C4 C6 H6 118.3 . . ?
C7 C6 C4 123.3(12) . . ?
C7 C6 H6 118.3 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.3(10) . . ?
C8 C7 H7 119.9 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 120.9(11) . . ?
C7 C8 H8 119.5 . . ?



_ins_header                      
;
TITL LB043_faces in P2(1)/c 
REM P2(1)/c (#14 in standard setting)
CELL 1.54184  20.987531  15.735725  26.179858  90.0000 105.4363  90.0000
ZERR    4.00   0.000310   0.000215   0.000465   0.0000   0.0017   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2 
SFAC C H B N O P Cl W Pt
UNIT 360.00 344.00 8.00 28.00 8.00 8.00 24.00 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 1.437
_oxdiff_exptl_absorpt_empirical_full_min 0.733



_publcif_funding_html            
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lb044_faces
_database_code_depnum_ccdc_archive 'CCDC 2085626'
loop_
_audit_author_name
_audit_author_address
'Liam K. Burt'
;Australian National University (ANU)
Australia
;

_audit_update_record             
;
2021-05-25 deposited with the CCDC.	2021-07-20 downloaded from the CCDC.
;
_publcif_datablock.id            {fccc05d5-6b8a-4fed-8df4-a6b4d146f18d}
# publcif _publ_body_element loop end

# start Validation Reply Form
_vrf_PLAT214_lb044_faces         
;
PROBLEM: Atom F6 (Anion/Solvent) ADP max/min Ratio 4.1 prolat
RESPONSE: A CHCl~3~ is believed to be present and overlaps with one of the fluorines in the PF~6~ counter anion.This could not be sufficiently modelled, hence after locating the first CHCl~3~ and the
PF~6~, a SQUEEZE was applied.
;
# end Validation Reply Form

_audit_creation_date             2021-02-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H61 B N7 O2 P2 Pt W, C H Cl3, F6 P'
_chemical_formula_sum            'C64 H62 B Cl3 F6 N7 O2 P3 Pt W'
_chemical_formula_weight         1664.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         C66H57BCl2F6N7O2PPtW
_chemical_oxdiff_usercomment     'CHCl3/nHex, vap diff over 2 weeks 5 degC'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8143(3)
_cell_length_b                   14.7029(4)
_cell_length_c                   22.6429(8)
_cell_angle_alpha                100.170(3)
_cell_angle_beta                 103.965(3)
_cell_angle_gamma                107.433(2)
_cell_volume                     3507.58(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16282
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      32.1760
_cell_measurement_theta_min      3.6900
_shelx_estimated_absorpt_T_max   0.860
_shelx_estimated_absorpt_T_min   0.471
_exptl_absorpt_coefficient_mu    3.875
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.508
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark purple'
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1636
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -19 14 0.0607
0 19 -14 0.0529
-17 5 8 0.1012
16 -10 -4 0.1072
1 -1 30 0.0073
5 -21 2 0.0668
-5 21 -10 0.0617
-1 0 -30 0.0307

_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.04
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
0.0268 -19.3388 14.4407 -0.2696 -0.0802 -0.9596
-0.4442 19.4851 -14.2587 0.2464 0.0734 0.9664
-16.6135 4.7873 8.0179 -0.9359 -0.2773 0.2172
16.2531 -10.1671 -3.7440 0.8387 0.2484 -0.4846
0.8060 -0.9070 29.6727 0.2751 -0.9280 -0.2512
4.5879 -20.5748 2.2561 -0.0918 0.3114 -0.9458
-4.7320 20.5103 -10.0080 0.0183 -0.0634 0.9978
-0.6553 0.2478 -29.5145 -0.2771 0.9353 0.2203

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            41979
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_min         3.287
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1872
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  36.00   1.00  165.00    --   18.00  77.00 -60.00   41
  2  ω      3.00  92.00   1.00  165.00    --   18.00  37.00 -60.00   89
  3  ω    -14.00  36.00   1.00  165.00    --   18.00  77.00  30.00   50
  4  ω    -10.00  42.00   1.00  165.00    --   18.00  77.00 150.00   52
  5  ω     40.00  95.00   1.00  165.00    --   18.00 178.00 150.00   55
  6  ω      2.00  29.00   1.00  165.00    --   18.00 -37.00 150.00   27
  7  ω     -1.00  97.00   1.00  165.00    --   18.00  19.00-150.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0660242000
_diffrn_orient_matrix_UB_12      0.0200734000
_diffrn_orient_matrix_UB_13      0.0080915000
_diffrn_orient_matrix_UB_21      -0.0042778000
_diffrn_orient_matrix_UB_22      -0.0195720000
_diffrn_orient_matrix_UB_23      -0.0317573000
_diffrn_orient_matrix_UB_31      -0.0036683000
_diffrn_orient_matrix_UB_32      0.0443836000
_diffrn_orient_matrix_UB_33      -0.0070086000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15114
_reflns_number_total             19658
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.51
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         2.850
_refine_diff_density_min         -1.443
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         19658
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.052
_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)+(0.0330P)²+13.4745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1033
_refine_special_details          SQUEEZE
_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:
 C86(H86)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C13(H13), C18(H18), 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),
  C81(H81), C82(H82), C83(H83), C84(H84), C85(H85)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C27(H27A,
 H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.55578(2) 0.34795(2) 0.69457(2) 0.01596(5) Uani 1 1 d . . . . .
W1 W 0.41452(2) 0.46883(2) 0.68137(2) 0.01593(5) Uani 1 1 d . . . . .
P1 P 0.56880(12) 0.25439(9) 0.60446(6) 0.0187(2) Uani 1 1 d . . . . .
P2 P 0.66589(12) 0.28629(9) 0.76482(6) 0.0191(3) Uani 1 1 d . . . . .
O1 O 0.5758(4) 0.4825(3) 0.58983(18) 0.0289(9) Uani 1 1 d . . . . .
O2 O 0.2287(4) 0.2561(3) 0.6011(2) 0.0339(9) Uani 1 1 d . . . . .
N1 N 0.5644(5) 0.4946(4) 0.8728(2) 0.0347(11) Uani 1 1 d . . . . .
N2 N 0.2954(4) 0.5216(3) 0.61404(18) 0.0153(8) Uani 1 1 d . . . . .
N3 N 0.2525(4) 0.5939(3) 0.6374(2) 0.0230(9) Uani 1 1 d . . . . .
N4 N 0.5094(4) 0.6300(3) 0.7220(2) 0.0207(9) Uani 1 1 d . . . . .
N5 N 0.4416(4) 0.6904(3) 0.7305(2) 0.0223(9) Uani 1 1 d . . . . .
N6 N 0.2841(4) 0.4863(3) 0.73510(19) 0.0188(8) Uani 1 1 d . . . . .
N7 N 0.2553(4) 0.5710(3) 0.7435(2) 0.0197(8) Uani 1 1 d . . . . .
C1 C 0.5093(4) 0.4354(4) 0.7549(2) 0.0184(9) Uani 1 1 d . . . . .
C2 C 0.5384(5) 0.4678(4) 0.8182(3) 0.0246(11) Uani 1 1 d . . . . .
C3 C 0.5983(5) 0.5523(5) 0.9345(3) 0.0305(12) Uani 1 1 d . . . . .
C4 C 0.5195(5) 0.4699(4) 0.6243(2) 0.0207(10) Uani 1 1 d . . . . .
C5 C 0.3005(5) 0.3316(4) 0.6301(2) 0.0211(10) Uani 1 1 d . . . . .
C6 C 0.2651(6) 0.4171(4) 0.5067(3) 0.0296(12) Uani 1 1 d . . . . .
H6A H 0.353065 0.433011 0.513624 0.044 Uiso 1 1 calc GR . . . .
H6B H 0.225069 0.415156 0.463951 0.044 Uiso 1 1 calc GR . . . .
H6C H 0.230236 0.353702 0.513861 0.044 Uiso 1 1 calc GR . . . .
C7 C 0.2449(5) 0.4940(4) 0.5510(2) 0.0220(10) Uani 1 1 d . . . . .
C8 C 0.1704(5) 0.5486(4) 0.5338(3) 0.0281(12) Uani 1 1 d . . . . .
H8 H 0.124466 0.543847 0.493056 0.034 Uiso 1 1 calc R . . . .
C9 C 0.1779(5) 0.6111(4) 0.5890(3) 0.0257(11) Uani 1 1 d . . . . .
C10 C 0.1127(6) 0.6827(5) 0.5979(3) 0.0364(14) Uani 1 1 d . . . . .
H10A H 0.059804 0.663804 0.623242 0.055 Uiso 1 1 calc GR . . . .
H10B H 0.062977 0.682470 0.557501 0.055 Uiso 1 1 calc GR . . . .
H10C H 0.173493 0.747912 0.618790 0.055 Uiso 1 1 calc GR . . . .
C11 C 0.7340(5) 0.6515(4) 0.7412(3) 0.0353(14) Uani 1 1 d . . . . .
H11A H 0.709213 0.583981 0.743185 0.053 Uiso 1 1 calc GR . . . .
H11B H 0.806742 0.691334 0.776420 0.053 Uiso 1 1 calc GR . . . .
H11C H 0.752753 0.655256 0.702509 0.053 Uiso 1 1 calc GR . . . .
C12 C 0.6303(5) 0.6886(4) 0.7433(3) 0.0239(11) Uani 1 1 d . . . . .
C13 C 0.6405(6) 0.7859(4) 0.7665(3) 0.0302(12) Uani 1 1 d . . . . .
H13 H 0.713843 0.840945 0.784506 0.036 Uiso 1 1 calc R . . . .
C14 C 0.5203(6) 0.7844(4) 0.7576(3) 0.0289(12) Uani 1 1 d . . . . .
C15 C 0.4769(6) 0.8684(4) 0.7742(3) 0.0371(14) Uani 1 1 d . . . . .
H15A H 0.439266 0.883215 0.736304 0.056 Uiso 1 1 calc GR . . . .
H15B H 0.546896 0.925624 0.801056 0.056 Uiso 1 1 calc GR . . . .
H15C H 0.416610 0.850223 0.795930 0.056 Uiso 1 1 calc GR . . . .
C16 C 0.2286(5) 0.3293(4) 0.7678(3) 0.0292(12) Uani 1 1 d . . . . .
H16A H 0.213915 0.291542 0.725761 0.044 Uiso 1 1 calc GR . . . .
H16B H 0.165706 0.295675 0.784541 0.044 Uiso 1 1 calc GR . . . .
H16C H 0.309478 0.336688 0.794155 0.044 Uiso 1 1 calc GR . . . .
C17 C 0.2232(5) 0.4288(4) 0.7662(2) 0.0222(10) Uani 1 1 d . . . . .
C18 C 0.1585(5) 0.4772(4) 0.7949(3) 0.0258(11) Uani 1 1 d . . . . .
H18 H 0.110313 0.454248 0.819877 0.031 Uiso 1 1 calc R . . . .
C19 C 0.1789(5) 0.5657(4) 0.7794(3) 0.0270(11) Uani 1 1 d . . . . .
C20 C 0.1307(7) 0.6461(5) 0.7970(3) 0.0405(15) Uani 1 1 d . . . . .
H20A H 0.199552 0.707688 0.816729 0.061 Uiso 1 1 calc GR . . . .
H20B H 0.084807 0.630826 0.825864 0.061 Uiso 1 1 calc GR . . . .
H20C H 0.076674 0.651579 0.759681 0.061 Uiso 1 1 calc GR . . . .
C21 C 0.5727(6) 0.6409(5) 0.9437(3) 0.0380(14) Uani 1 1 d . . . . .
C22 C 0.5099(7) 0.6699(6) 0.8880(3) 0.0491(18) Uani 1 1 d . . . . .
H22A H 0.560281 0.677103 0.860361 0.074 Uiso 1 1 calc GR . . . .
H22B H 0.499882 0.731574 0.902397 0.074 Uiso 1 1 calc GR . . . .
H22C H 0.429468 0.619598 0.865574 0.074 Uiso 1 1 calc GR . . . .
C23 C 0.6030(7) 0.6946(5) 1.0048(3) 0.0456(17) Uani 1 1 d . . . . .
H23 H 0.586783 0.752940 1.012600 0.055 Uiso 1 1 calc R . . . .
C24 C 0.6576(7) 0.6640(6) 1.0554(3) 0.0472(17) Uani 1 1 d . . . . .
H24 H 0.677971 0.701887 1.096511 0.057 Uiso 1 1 calc R . . . .
C25 C 0.6816(6) 0.5772(5) 1.0445(3) 0.0404(15) Uani 1 1 d . . . . .
H25 H 0.718257 0.557485 1.078735 0.049 Uiso 1 1 calc R . . . .
C26 C 0.6525(5) 0.5192(5) 0.9842(3) 0.0324(13) Uani 1 1 d . . . . .
C27 C 0.6784(6) 0.4255(5) 0.9714(3) 0.0434(16) Uani 1 1 d . . . . .
H27A H 0.607573 0.375167 0.939258 0.065 Uiso 1 1 calc GR . . . .
H27B H 0.693651 0.404457 1.009383 0.065 Uiso 1 1 calc GR . . . .
H27C H 0.750496 0.436650 0.957256 0.065 Uiso 1 1 calc GR . . . .
C30 C 0.5132(5) 0.1232(4) 0.6036(2) 0.0231(11) Uani 1 1 d . . . . .
C31 C 0.4116(5) 0.0935(4) 0.6260(3) 0.0286(12) Uani 1 1 d . . . . .
H31 H 0.378105 0.139585 0.640293 0.034 Uiso 1 1 calc R . . . .
C32 C 0.3599(6) -0.0041(5) 0.6271(3) 0.0392(15) Uani 1 1 d . . . . .
H32 H 0.292460 -0.022992 0.642264 0.047 Uiso 1 1 calc R . . . .
C33 C 0.4082(7) -0.0729(4) 0.6057(3) 0.0401(15) Uani 1 1 d . . . . .
H33 H 0.373671 -0.138234 0.606481 0.048 Uiso 1 1 calc R . . . .
C34 C 0.5080(7) -0.0445(4) 0.5832(3) 0.0401(15) Uani 1 1 d . . . . .
H34 H 0.540935 -0.090858 0.568809 0.048 Uiso 1 1 calc R . . . .
C35 C 0.5595(6) 0.0522(4) 0.5819(3) 0.0347(14) Uani 1 1 d . . . . .
H35 H 0.626341 0.070152 0.566172 0.042 Uiso 1 1 calc R . . . .
C40 C 0.7276(5) 0.2965(4) 0.6010(3) 0.0237(11) Uani 1 1 d . . . . .
C41 C 0.8080(5) 0.3895(4) 0.6394(3) 0.0307(12) Uani 1 1 d . . . . .
H41 H 0.778328 0.427389 0.664776 0.037 Uiso 1 1 calc R . . . .
C42 C 0.9306(5) 0.4271(5) 0.6406(3) 0.0368(14) Uani 1 1 d . . . . .
H42 H 0.982158 0.490032 0.666133 0.044 Uiso 1 1 calc R . . . .
C43 C 0.9767(6) 0.3713(5) 0.6041(3) 0.0424(17) Uani 1 1 d . . . . .
H43 H 1.060703 0.394570 0.606996 0.051 Uiso 1 1 calc R . . . .
C44 C 0.8986(6) 0.2821(5) 0.5639(3) 0.0421(16) Uani 1 1 d . . . . .
H44 H 0.929221 0.245774 0.538144 0.051 Uiso 1 1 calc R . . . .
C45 C 0.7721(6) 0.2437(4) 0.5606(3) 0.0320(13) Uani 1 1 d . . . . .
H45 H 0.718825 0.183787 0.531809 0.038 Uiso 1 1 calc R . . . .
C50 C 0.4761(5) 0.2489(4) 0.5252(2) 0.0207(10) Uani 1 1 d . . . . .
C51 C 0.5301(5) 0.3013(4) 0.4872(3) 0.0262(11) Uani 1 1 d . . . . .
H51 H 0.613912 0.341962 0.502673 0.031 Uiso 1 1 calc R . . . .
C52 C 0.4596(6) 0.2933(4) 0.4266(3) 0.0312(13) Uani 1 1 d . . . . .
H52 H 0.496789 0.327631 0.401373 0.037 Uiso 1 1 calc R . . . .
C53 C 0.3353(6) 0.2350(4) 0.4037(3) 0.0329(13) Uani 1 1 d . . . . .
H53 H 0.288360 0.230697 0.363225 0.039 Uiso 1 1 calc R . . . .
C54 C 0.2797(6) 0.1827(4) 0.4405(3) 0.0299(12) Uani 1 1 d . . . . .
H54 H 0.195350 0.143423 0.424917 0.036 Uiso 1 1 calc R . . . .
C55 C 0.3501(5) 0.1888(4) 0.5007(2) 0.0243(11) Uani 1 1 d . . . . .
H55 H 0.312822 0.152331 0.525057 0.029 Uiso 1 1 calc R . . . .
C60 C 0.8016(5) 0.3821(4) 0.8267(2) 0.0213(10) Uani 1 1 d . . . . .
C61 C 0.8165(5) 0.4803(4) 0.8347(3) 0.0262(11) Uani 1 1 d . . . . .
H61 H 0.760714 0.498373 0.806964 0.031 Uiso 1 1 calc R . . . .
C62 C 0.9144(6) 0.5530(5) 0.8839(3) 0.0337(13) Uani 1 1 d . . . . .
H62 H 0.923211 0.619170 0.889211 0.040 Uiso 1 1 calc R . . . .
C63 C 0.9983(6) 0.5266(5) 0.9249(3) 0.0367(14) Uani 1 1 d . . . . .
H63 H 1.062627 0.574720 0.958466 0.044 Uiso 1 1 calc R . . . .
C64 C 0.9860(5) 0.4284(5) 0.9156(3) 0.0354(14) Uani 1 1 d . . . . .
H64 H 1.043606 0.410697 0.942540 0.043 Uiso 1 1 calc R . . . .
C65 C 0.8893(5) 0.3559(4) 0.8667(3) 0.0272(11) Uani 1 1 d . . . . .
H65 H 0.882683 0.290064 0.860439 0.033 Uiso 1 1 calc R . . . .
C70 C 0.7340(5) 0.1960(4) 0.7397(2) 0.0239(11) Uani 1 1 d . . . . .
C71 C 0.6795(6) 0.0962(4) 0.7348(3) 0.0334(13) Uani 1 1 d . . . . .
H71 H 0.605921 0.073478 0.744726 0.040 Uiso 1 1 calc R . . . .
C72 C 0.7340(7) 0.0301(5) 0.7153(3) 0.0418(16) Uani 1 1 d . . . . .
H72 H 0.698540 -0.036336 0.713582 0.050 Uiso 1 1 calc R . . . .
C73 C 0.8394(7) 0.0622(5) 0.6986(3) 0.0412(16) Uani 1 1 d . . . . .
H73 H 0.874395 0.017030 0.684515 0.049 Uiso 1 1 calc R . . . .
C74 C 0.8950(6) 0.1610(5) 0.7023(3) 0.0405(15) Uani 1 1 d . . . . .
H74 H 0.967038 0.182466 0.690839 0.049 Uiso 1 1 calc R . . . .
C75 C 0.8427(5) 0.2278(4) 0.7231(3) 0.0275(12) Uani 1 1 d . . . . .
H75 H 0.880197 0.294482 0.725986 0.033 Uiso 1 1 calc R . . . .
C80 C 0.5671(5) 0.2239(4) 0.8069(2) 0.0235(11) Uani 1 1 d . . . . .
C81 C 0.6140(6) 0.1937(4) 0.8604(3) 0.0345(13) Uani 1 1 d . . . . .
H81 H 0.699703 0.210675 0.877898 0.041 Uiso 1 1 calc R . . . .
C82 C 0.5327(7) 0.1386(5) 0.8871(3) 0.0433(16) Uani 1 1 d . . . . .
H82 H 0.564463 0.119388 0.922567 0.052 Uiso 1 1 calc R . . . .
C83 C 0.4070(7) 0.1126(5) 0.8616(3) 0.0428(16) Uani 1 1 d . . . . .
H83 H 0.353316 0.074908 0.879513 0.051 Uiso 1 1 calc R . . . .
C84 C 0.3588(6) 0.1418(4) 0.8095(3) 0.0376(14) Uani 1 1 d . . . . .
H84 H 0.272909 0.124132 0.792388 0.045 Uiso 1 1 calc R . . . .
C85 C 0.4391(5) 0.1976(4) 0.7827(3) 0.0288(12) Uani 1 1 d . . . . .
H85 H 0.406150 0.217635 0.747829 0.035 Uiso 1 1 calc R . . . .
B1 B 0.2985(6) 0.6474(4) 0.7085(3) 0.0215(11) Uani 1 1 d . . . . .
H1 H 0.272(5) 0.707(4) 0.718(2) 0.014(13) Uiso 1 1 d . . . . .
Cl1 Cl 0.6172(4) 0.1147(3) 1.0694(2) 0.1462(15) Uani 1 1 d . . . . .
Cl2 Cl 0.8310(4) 0.1978(3) 1.03206(18) 0.1454(16) Uani 1 1 d . . . . .
Cl3 Cl 0.7161(5) -0.0100(3) 1.0077(2) 0.1535(17) Uani 1 1 d . . . . .
C86 C 0.7540(12) 0.1031(8) 1.0590(5) 0.093(3) Uani 1 1 d . . . . .
H86 H 0.808753 0.105483 1.099838 0.111 Uiso 1 1 calc R . . . .
F1 F 0.0347(6) -0.1776(5) 0.8020(3) 0.107(2) Uani 1 1 d . . . . .
P3 P 0.04802(19) -0.11930(15) 0.74646(15) 0.0711(8) Uani 1 1 d . . . A 1
F2 F 0.0584(9) -0.0599(8) 0.6990(6) 0.196(5) Uani 1 1 d . . . A 1
F3 F -0.0078(5) -0.2255(4) 0.7009(3) 0.0920(18) Uani 1 1 d . . . A 1
F4 F 0.1087(6) -0.0195(4) 0.7999(5) 0.147(4) Uani 1 1 d . . . A 1
F5 F -0.0877(4) -0.1196(3) 0.7412(3) 0.0665(13) Uani 1 1 d . . . A 1
F6 F 0.1827(5) -0.1202(4) 0.7529(5) 0.172(5) Uani 1 1 d . . . A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 W1 2.7851(3) . ?
Pt1 P1 2.3166(13) . ?
Pt1 P2 2.2939(12) . ?
Pt1 C1 1.997(5) . ?
W1 N2 2.223(4) . ?
W1 N4 2.204(4) . ?
W1 N6 2.225(4) . ?
W1 C1 1.996(5) . ?
W1 C4 1.994(5) . ?
W1 C5 2.005(5) . ?
P1 C30 1.836(5) . ?
P1 C40 1.817(6) . ?
P1 C50 1.836(5) . ?
P2 C60 1.840(5) . ?
P2 C70 1.824(5) . ?
P2 C80 1.821(5) . ?
O1 C4 1.147(6) . ?
O2 C5 1.137(6) . ?
N1 C2 1.163(7) . ?
N1 C3 1.393(7) . ?
N2 N3 1.386(5) . ?
N2 C7 1.340(6) . ?
N3 C9 1.344(7) . ?
N3 B1 1.543(7) . ?
N4 N5 1.381(6) . ?
N4 C12 1.341(6) . ?
N5 C14 1.344(7) . ?
N5 B1 1.532(7) . ?
N6 N7 1.380(5) . ?
N6 C17 1.350(6) . ?
N7 C19 1.348(6) . ?
N7 B1 1.522(7) . ?
C1 C2 1.349(7) . ?
C3 C21 1.415(9) . ?
C3 C26 1.394(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C7 1.489(7) . ?
C7 C8 1.393(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(8) . ?
C9 C10 1.493(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C12 1.490(8) . ?
C12 C13 1.392(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.379(8) . ?
C14 C15 1.496(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 C17 1.488(7) . ?
C17 C18 1.385(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(7) . ?
C19 C20 1.492(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.500(9) . ?
C21 C23 1.368(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.390(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.378(8) . ?
C26 C27 1.493(9) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C30 C31 1.395(7) . ?
C30 C35 1.386(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.374(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.376(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.377(8) . ?
C35 H35 0.9300 . ?
C40 C41 1.390(8) . ?
C40 C45 1.393(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.377(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.377(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.360(10) . ?
C44 H44 0.9300 . ?
C44 C45 1.408(8) . ?
C45 H45 0.9300 . ?
C50 C51 1.395(7) . ?
C50 C55 1.394(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.387(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.371(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.380(8) . ?
C54 H54 0.9300 . ?
C54 C55 1.388(7) . ?
C55 H55 0.9300 . ?
C60 C61 1.374(7) . ?
C60 C65 1.397(7) . ?
C61 H61 0.9300 . ?
C61 C62 1.392(8) . ?
C62 H62 0.9300 . ?
C62 C63 1.381(9) . ?
C63 H63 0.9300 . ?
C63 C64 1.380(9) . ?
C64 H64 0.9300 . ?
C64 C65 1.382(8) . ?
C65 H65 0.9300 . ?
C70 C71 1.387(8) . ?
C70 C75 1.395(7) . ?
C71 H71 0.9300 . ?
C71 C72 1.383(8) . ?
C72 H72 0.9300 . ?
C72 C73 1.363(10) . ?
C73 H73 0.9300 . ?
C73 C74 1.382(9) . ?
C74 H74 0.9300 . ?
C74 C75 1.381(8) . ?
C75 H75 0.9300 . ?
C80 C81 1.408(8) . ?
C80 C85 1.383(8) . ?
C81 H81 0.9300 . ?
C81 C82 1.389(9) . ?
C82 H82 0.9300 . ?
C82 C83 1.361(10) . ?
C83 H83 0.9300 . ?
C83 C84 1.379(9) . ?
C84 H84 0.9300 . ?
C84 C85 1.389(8) . ?
C85 H85 0.9300 . ?
B1 H1 1.02(5) . ?
Cl1 C86 1.740(12) . ?
Cl2 C86 1.718(12) . ?
Cl3 C86 1.714(11) . ?
C86 H86 0.9800 . ?
F1 P3 1.654(7) . ?
P3 F2 1.503(7) . ?
P3 F3 1.557(6) . ?
P3 F4 1.566(7) . ?
P3 F5 1.578(4) . ?
P3 F6 1.566(5) . ?

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 W1 118.76(3) . . ?
P2 Pt1 W1 144.73(3) . . ?
P2 Pt1 P1 96.26(5) . . ?
C1 Pt1 W1 45.76(13) . . ?
C1 Pt1 P1 164.28(14) . . ?
C1 Pt1 P2 99.04(14) . . ?
N2 W1 Pt1 145.84(10) . . ?
N2 W1 N6 81.54(14) . . ?
N4 W1 Pt1 118.63(11) . . ?
N4 W1 N2 80.22(15) . . ?
N4 W1 N6 84.47(15) . . ?
N6 W1 Pt1 125.79(10) . . ?
C1 W1 Pt1 45.78(14) . . ?
C1 W1 N2 168.23(17) . . ?
C1 W1 N4 94.19(18) . . ?
C1 W1 N6 87.65(17) . . ?
C1 W1 C5 99.0(2) . . ?
C4 W1 Pt1 65.18(13) . . ?
C4 W1 N2 88.01(17) . . ?
C4 W1 N4 90.45(18) . . ?
C4 W1 N6 169.01(17) . . ?
C4 W1 C1 102.5(2) . . ?
C4 W1 C5 89.7(2) . . ?
C5 W1 Pt1 73.47(14) . . ?
C5 W1 N2 86.29(17) . . ?
C5 W1 N4 166.50(18) . . ?
C5 W1 N6 92.99(18) . . ?
C30 P1 Pt1 109.02(18) . . ?
C40 P1 Pt1 110.46(18) . . ?
C40 P1 C30 111.9(2) . . ?
C40 P1 C50 102.7(2) . . ?
C50 P1 Pt1 121.44(17) . . ?
C50 P1 C30 100.9(2) . . ?
C60 P2 Pt1 113.72(16) . . ?
C70 P2 Pt1 122.26(17) . . ?
C70 P2 C60 101.4(2) . . ?
C80 P2 Pt1 110.01(18) . . ?
C80 P2 C60 105.2(2) . . ?
C80 P2 C70 102.5(2) . . ?
C2 N1 C3 163.7(6) . . ?
N3 N2 W1 119.2(3) . . ?
C7 N2 W1 133.4(3) . . ?
C7 N2 N3 107.2(4) . . ?
N2 N3 B1 121.3(4) . . ?
C9 N3 N2 109.3(4) . . ?
C9 N3 B1 129.2(4) . . ?
N5 N4 W1 120.7(3) . . ?
C12 N4 W1 132.4(3) . . ?
C12 N4 N5 106.9(4) . . ?
N4 N5 B1 120.5(4) . . ?
C14 N5 N4 109.5(4) . . ?
C14 N5 B1 130.0(4) . . ?
N7 N6 W1 120.8(3) . . ?
C17 N6 W1 132.7(3) . . ?
C17 N6 N7 106.5(4) . . ?
N6 N7 B1 119.9(4) . . ?
C19 N7 N6 109.7(4) . . ?
C19 N7 B1 130.1(4) . . ?
W1 C1 Pt1 88.5(2) . . ?
C2 C1 Pt1 136.7(4) . . ?
C2 C1 W1 134.5(4) . . ?
N1 C2 C1 178.9(6) . . ?
N1 C3 C21 117.9(5) . . ?
N1 C3 C26 118.8(6) . . ?
C26 C3 C21 123.2(5) . . ?
O1 C4 W1 169.8(4) . . ?
O2 C5 W1 174.9(5) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
N2 C7 C6 125.5(4) . . ?
N2 C7 C8 108.9(5) . . ?
C8 C7 C6 125.6(5) . . ?
C7 C8 H8 126.6 . . ?
C9 C8 C7 106.7(5) . . ?
C9 C8 H8 126.6 . . ?
N3 C9 C8 107.8(5) . . ?
N3 C9 C10 123.0(5) . . ?
C8 C9 C10 129.0(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
N4 C12 C11 123.5(5) . . ?
N4 C12 C13 109.3(5) . . ?
C13 C12 C11 127.2(5) . . ?
C12 C13 H13 126.8 . . ?
C14 C13 C12 106.4(5) . . ?
C14 C13 H13 126.8 . . ?
N5 C14 C13 108.0(5) . . ?
N5 C14 C15 123.0(5) . . ?
C13 C14 C15 129.0(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
N6 C17 C16 123.2(5) . . ?
N6 C17 C18 109.2(4) . . ?
C18 C17 C16 127.5(5) . . ?
C17 C18 H18 126.5 . . ?
C19 C18 C17 106.9(5) . . ?
C19 C18 H18 126.5 . . ?
N7 C19 C18 107.7(5) . . ?
N7 C19 C20 122.7(5) . . ?
C18 C19 C20 129.7(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C3 C21 C22 120.2(6) . . ?
C23 C21 C3 116.8(6) . . ?
C23 C21 C22 122.9(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23 119.3 . . ?
C21 C23 C24 121.4(7) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(6) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.5(6) . . ?
C26 C25 H25 119.2 . . ?
C3 C26 C27 120.6(5) . . ?
C25 C26 C3 117.0(6) . . ?
C25 C26 C27 122.4(6) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C30 P1 115.1(4) . . ?
C35 C30 P1 126.9(4) . . ?
C35 C30 C31 118.0(5) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.7(5) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(6) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.6(6) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(6) . . ?
C35 C34 H34 119.8 . . ?
C30 C35 H35 119.5 . . ?
C34 C35 C30 121.1(6) . . ?
C34 C35 H35 119.5 . . ?
C41 C40 P1 117.5(4) . . ?
C41 C40 C45 118.1(5) . . ?
C45 C40 P1 124.4(4) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 C40 121.6(6) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(6) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.6(6) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 119.4 . . ?
C43 C44 C45 121.1(6) . . ?
C45 C44 H44 119.4 . . ?
C40 C45 C44 119.3(6) . . ?
C40 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C51 C50 P1 121.3(4) . . ?
C55 C50 P1 120.3(4) . . ?
C55 C50 C51 118.3(5) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.5(5) . . ?
C52 C51 H51 119.8 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.3(5) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.2(5) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.8(5) . . ?
C55 C54 H54 120.1 . . ?
C50 C55 H55 119.6 . . ?
C54 C55 C50 120.8(5) . . ?
C54 C55 H55 119.6 . . ?
C61 C60 P2 120.2(4) . . ?
C61 C60 C65 119.3(5) . . ?
C65 C60 P2 120.5(4) . . ?
C60 C61 H61 119.7 . . ?
C60 C61 C62 120.7(5) . . ?
C62 C61 H61 119.7 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 119.9(6) . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.3 . . ?
C64 C63 C62 119.5(6) . . ?
C64 C63 H63 120.3 . . ?
C63 C64 H64 119.6 . . ?
C63 C64 C65 120.9(5) . . ?
C65 C64 H64 119.6 . . ?
C60 C65 H65 120.2 . . ?
C64 C65 C60 119.7(5) . . ?
C64 C65 H65 120.2 . . ?
C71 C70 P2 122.3(4) . . ?
C71 C70 C75 118.7(5) . . ?
C75 C70 P2 119.0(4) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 C70 120.5(6) . . ?
C72 C71 H71 119.8 . . ?
C71 C72 H72 119.9 . . ?
C73 C72 C71 120.1(6) . . ?
C73 C72 H72 119.9 . . ?
C72 C73 H73 119.7 . . ?
C72 C73 C74 120.7(6) . . ?
C74 C73 H73 119.7 . . ?
C73 C74 H74 120.3 . . ?
C75 C74 C73 119.5(6) . . ?
C75 C74 H74 120.3 . . ?
C70 C75 H75 119.7 . . ?
C74 C75 C70 120.6(6) . . ?
C74 C75 H75 119.7 . . ?
C81 C80 P2 123.0(4) . . ?
C85 C80 P2 118.9(4) . . ?
C85 C80 C81 117.9(5) . . ?
C80 C81 H81 119.9 . . ?
C82 C81 C80 120.3(6) . . ?
C82 C81 H81 119.9 . . ?
C81 C82 H82 119.8 . . ?
C83 C82 C81 120.5(6) . . ?
C83 C82 H82 119.8 . . ?
C82 C83 H83 119.8 . . ?
C82 C83 C84 120.3(6) . . ?
C84 C83 H83 119.8 . . ?
C83 C84 H84 120.1 . . ?
C83 C84 C85 119.8(6) . . ?
C85 C84 H84 120.1 . . ?
C80 C85 C84 121.2(5) . . ?
C80 C85 H85 119.4 . . ?
C84 C85 H85 119.4 . . ?
N3 B1 H1 113(3) . . ?
N5 B1 N3 108.4(4) . . ?
N5 B1 H1 105(3) . . ?
N7 B1 N3 107.9(4) . . ?
N7 B1 N5 109.1(4) . . ?
N7 B1 H1 114(3) . . ?
Cl1 C86 H86 108.6 . . ?
Cl2 C86 Cl1 111.1(6) . . ?
Cl2 C86 H86 108.6 . . ?
Cl3 C86 Cl1 108.4(7) . . ?
Cl3 C86 Cl2 111.5(6) . . ?
Cl3 C86 H86 108.6 . . ?
F2 P3 F1 175.6(5) . . ?
F2 P3 F3 99.5(6) . . ?
F2 P3 F4 88.3(6) . . ?
F2 P3 F5 91.2(4) . . ?
F2 P3 F6 90.1(5) . . ?
F3 P3 F1 84.3(3) . . ?
F3 P3 F4 171.9(5) . . ?
F3 P3 F5 90.4(3) . . ?
F3 P3 F6 89.5(3) . . ?
F4 P3 F1 88.0(5) . . ?
F4 P3 F5 91.7(3) . . ?
F4 P3 F6 88.2(4) . . ?
F5 P3 F1 86.5(3) . . ?
F6 P3 F1 92.2(5) . . ?
F6 P3 F5 178.7(5) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 362.6 87.3 ?
2 0.000 0.000 0.500 205.4 13.5 ?
3 0.167 0.411 0.375 7.1 0.0 ?
4 0.833 0.589 0.625 7.1 0.0 ?




_ins_header                      
;
TITL LB044_faces in P-1 
REM P-1 (#2 in standard setting)
CELL 0.71073  11.814328  14.702923  22.642947 100.1703 103.9652 107.4329
ZERR    2.00   0.000316   0.000445   0.000815   0.0029   0.0027   0.0025
LATT  1
SFAC C H B N O F P Cl W Pt
UNIT 132.00 114.00 2.00 14.00 4.00 12.00 2.00 4.00 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 1.084
_oxdiff_exptl_absorpt_empirical_full_min 0.944



_publcif_funding_html            
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lb045_faces
_database_code_depnum_ccdc_archive 'CCDC 2084969'
loop_
_audit_author_name
_audit_author_address
'Liam K. Burt'
;Australian National University (ANU)
Australia
;
_audit_update_record             
;
2021-05-21 deposited with the CCDC.	2021-07-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT213_lb045_faces         
;
PROBLEM: Atom C1 has ADP max/min Ratio ..... 3.2 oblate
RESPONSE: Likely from being in close proximity to heavy metals W and Pt. Absorption correction
performed as with similar structures, but did not allieviate the problem. Large max peak is also from a heavy Pt remnant.
;
_vrf_PLAT177_lb045_faces         
;
PROBLEM: The CIF-Embedded .res File Contains DELU Records
RESPONSE: Attempted modelling to distribute electron density along W1--C1--Pt1
;
_vrf_PLAT178_lb045_faces         
;
PROBLEM: The CIF-Embedded .res File Contains SIMU Records
RESPONSE: See above.
;
_vrf_PLAT186_lb045_faces         
;
PROBLEM: The CIF-Embedded .res File Contains ISOR Records
RESPONSE: See above.
;
# end Validation Reply Form

_audit_creation_date             2021-02-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H46 B Br N7 O2 P Pt W, C H2 Cl2'
_chemical_formula_sum            'C46 H48 B Br Cl2 N7 O2 P Pt W'
_chemical_formula_weight         1302.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         BBrC46Cl2N7O2PPtW
_chemical_oxdiff_usercomment     'Vap diff, dcm/nHex, 5 degC o/n'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4191(2)
_cell_length_b                   15.8501(4)
_cell_length_c                   16.1962(4)
_cell_angle_alpha                88.182(2)
_cell_angle_beta                 77.516(2)
_cell_angle_gamma                82.340(2)
_cell_volume                     2339.74(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14464
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.7000
_cell_measurement_theta_min      4.8280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.727
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.238
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1260
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 9 -5 0.0148
4 1 -6 0.0653
-4 1 6 0.0503
0 -9 4 0.0250
0 7 7 0.0236
0 -7 -7 0.0302
6 1 1 0.1041
-1 0 10 0.0118
0 -2 10 0.0140
0 1 -10 0.0256
-5 -4 2 0.0523

_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.039
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
0.5985 8.9784 -4.7595 0.2307 0.9639 -0.1331
3.8825 0.7190 -6.4853 0.1243 0.5284 0.8399
-4.0134 0.7221 6.0826 -0.0935 -0.4003 -0.9116
0.1053 -9.4377 3.8338 -0.2222 -0.9268 0.3028
-0.1464 7.3954 6.9956 -0.5260 0.3238 -0.7865
0.2626 -7.3573 -6.9558 0.5131 -0.3159 0.7981
6.0932 1.2906 1.4211 -0.6243 0.3798 0.6827
-0.7174 -0.0424 9.9267 -0.6393 -0.4384 -0.6317
0.4847 -1.6418 10.2543 -0.7546 -0.5185 -0.4022
0.0649 0.9196 -10.1966 0.7083 0.4863 0.5116
-5.2525 -3.9493 2.4914 0.2932 -0.7100 -0.6403

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34638
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.070
_diffrn_reflns_theta_min         3.961
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00 104.00   1.00    2.19    --   37.19  57.00 -30.00   84
  2  ω     18.00 106.00   1.00    2.19    --   37.19  38.00-150.00   88
  3  ω    -32.00  56.00   1.00    2.19    --   37.19 -38.00-150.00   88
  4  ω     27.00  91.00   1.00    2.19    --   37.19-125.00-120.00   64
  5  ω     17.00 104.00   1.00    2.19    --   37.19  65.00  40.90   87
  6  ω      4.00  30.00   1.00    2.19    --   37.19  88.00 140.83   26
  7  ω     27.00  91.00   1.00    2.19    --   37.19-125.00  60.00   64
  8  ω     18.00 106.00   1.00    2.19    --   37.19  38.00 150.00   88
  9  ω     42.00 130.00   1.00   11.00    --  111.00 -38.00 120.00   88
 10  ω     42.00 130.00   1.00   11.00    --  111.00 -38.00 -30.00   88
 11  ω     43.00 128.00   1.00   11.00    --  111.00 -50.00 -60.00   85
 12  ω     43.00 138.00   1.00   11.00    --  111.00 -77.00   0.00   95
 13  ω     41.00 109.00   1.00   11.00    --  111.00-111.00  90.00   68
 14  ω     61.00 146.00   1.00   11.00    --  111.00 178.00  90.00   85
 15  ω     41.00 109.00   1.00   11.00    --  111.00-111.00-180.00   68
 16  ω     41.00 136.00   1.00   11.00    --  111.00 -25.00  30.00   95
 17  ω     41.00 109.00   1.00   11.00    --  111.00-111.00 -30.00   68
 18  ω     94.00 178.00   1.00   11.00    --  111.00  50.00 -90.00   84
 19  ω    103.00 178.00   1.00   11.00    --  111.00  77.00  90.00   75
 20  ω     43.00 138.00   1.00   11.00    --  111.00 -77.00-180.00   95
 21  ω     42.00 178.00   1.00   11.00    --  111.00   0.00  60.00  136
 22  ω    -32.00  56.00   1.00    2.19    --   37.19 -38.00 120.00   88
 23  ω    -32.00  56.00   1.00    2.19    --   37.19 -38.00  30.00   88
 24  ω     10.00  42.00   1.00    2.19    --   37.19  77.00 -62.33   32
 25  ω    -30.00  54.00   1.00    2.19    --   37.19 -57.00 -60.00   84
 26  ω      4.00  30.00   1.00    2.19    --   37.19  88.00-126.67   26
 27  ω      4.00  30.00   1.00    2.19    --   37.19  88.00 -86.54   26
 28  ω     65.00 178.00   1.00   11.00    --  111.00  12.00-150.00  113
 29  ω     92.00 178.00   1.00   11.00    --  111.00  38.00  30.00   86
 30  ω     92.00 178.00   1.00   11.00    --  111.00  38.00   0.00   86
 31  ω     86.00 178.00   1.00   11.00    --  111.00  25.00 -30.00   92
 32  ω     92.00 178.00   1.00   11.00    --  111.00  38.00  60.00   86
 33  ω     92.00 178.00   1.00   11.00    --  111.00  38.00-120.00   86
 34  ω     92.00 178.00   1.00   11.00    --  111.00  38.00-150.00   86
 35  ω     91.00 178.00   1.00   11.00    --  111.00  64.00  60.00   87
 36  ω     94.00 178.00   1.00   11.00    --  111.00  50.00 120.00   84
 37  ω     91.00 178.00   1.00   11.00    --  111.00  64.00-120.00   87
 38  ω     92.00 178.00   1.00   11.00    --  111.00  38.00-180.00   86
 39  ω     86.00 178.00   1.00   11.00    --  111.00  25.00 120.00   92
 40  ω     18.00 106.00   1.00    2.19    --   37.19  38.00 -60.00   88
 41  ω      4.00  30.00   1.00    2.19    --   37.19  89.00  69.07   26
;
_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      -0.0847213000
_diffrn_orient_matrix_UB_12      -0.0060618000
_diffrn_orient_matrix_UB_13      -0.0705511000
_diffrn_orient_matrix_UB_21      0.0541384000
_diffrn_orient_matrix_UB_22      0.0825948000
_diffrn_orient_matrix_UB_23      -0.0399021000
_diffrn_orient_matrix_UB_31      0.1357672000
_diffrn_orient_matrix_UB_32      -0.0525291000
_diffrn_orient_matrix_UB_33      -0.0540505000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7651
_reflns_number_total             8849
_reflns_odcompleteness_completeness 99.02
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.457
_refine_diff_density_min         -2.086
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         8849
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0698P)²+3.2684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1116
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 Pt1, W1, C1
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
Pt1 \\sim W1 \\sim C1: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(C1) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4.a Secondary CH2 refined with riding coordinates:
 C60(H60A,H60B)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C12(H12), C17(H17), 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)
4.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C15(H15A,H15B,H15C),
 C017(H01A,H01B,H01C), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C27(H27A,H27B,
 H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.53244(2) 0.73621(2) 0.15361(2) 0.02148(8) Uani 1 1 d . U . . .
W1 W 0.24776(3) 0.80611(2) 0.34869(2) 0.01923(9) Uani 1 1 d . U . . .
Br1 Br 0.68241(8) 0.69534(5) 0.00822(4) 0.03926(17) Uani 1 1 d . . . . .
P1 P 0.66189(16) 0.62758(9) 0.21588(9) 0.0230(3) Uani 1 1 d . . . . .
O1 O 0.0545(6) 0.8127(3) 0.2138(3) 0.0414(12) Uani 1 1 d . . . . .
O2 O 0.3341(6) 0.9804(3) 0.2729(3) 0.0381(11) Uani 1 1 d . . . . .
N1 N 0.3742(6) 0.8836(3) 0.0592(3) 0.0273(10) Uani 1 1 d . . . . .
N2 N 0.0439(5) 0.8640(3) 0.4468(3) 0.0221(9) Uani 1 1 d . . . . .
N3 N 0.0168(5) 0.8271(3) 0.5247(3) 0.0228(9) Uani 1 1 d . . . . .
N4 N 0.3494(5) 0.8189(3) 0.4587(3) 0.0229(9) Uani 1 1 d . . . . .
N5 N 0.2768(5) 0.8018(3) 0.5396(3) 0.0223(9) Uani 1 1 d . . . . .
N6 N 0.1843(5) 0.6863(3) 0.4147(3) 0.0218(9) Uani 1 1 d . . . . .
N7 N 0.1546(5) 0.6816(3) 0.5008(3) 0.0216(9) Uani 1 1 d . . . . .
C1 C 0.3995(5) 0.7673(3) 0.2606(3) 0.0179(9) Uani 1 1 d . U . . .
C2 C 0.4273(6) 0.8303(4) 0.0963(3) 0.0254(11) Uani 1 1 d . . . . .
C3 C 0.2981(7) 0.9175(4) 0.3021(4) 0.0259(11) Uani 1 1 d . . . . .
C4 C 0.1244(7) 0.8084(4) 0.2641(4) 0.0271(12) Uani 1 1 d . . . . .
C5 C -0.0750(6) 0.9794(4) 0.3668(4) 0.0255(11) Uani 1 1 d . . . . .
H5A H 0.020676 0.994126 0.341886 0.038 Uiso 1 1 calc GR . . . .
H5B H -0.141440 1.030378 0.383135 0.038 Uiso 1 1 calc GR . . . .
H5C H -0.109367 0.948779 0.326470 0.038 Uiso 1 1 calc GR . . . .
C6 C -0.0667(6) 0.9246(3) 0.4435(3) 0.0220(11) Uani 1 1 d . . . . .
C7 C -0.1685(6) 0.9273(4) 0.5202(4) 0.0259(11) Uani 1 1 d . . . . .
H7 H -0.255314 0.964270 0.534633 0.031 Uiso 1 1 calc R . . . .
C8 C -0.1148(6) 0.8644(4) 0.5706(4) 0.0252(11) Uani 1 1 d . . . . .
C9 C -0.1796(7) 0.8371(4) 0.6586(4) 0.0327(13) Uani 1 1 d . . . . .
H9A H -0.126099 0.855933 0.697211 0.049 Uiso 1 1 calc GR . . . .
H9B H -0.173678 0.776190 0.660847 0.049 Uiso 1 1 calc GR . . . .
H9C H -0.280376 0.861764 0.674094 0.049 Uiso 1 1 calc GR . . . .
C10 C 0.5748(7) 0.8807(4) 0.3901(4) 0.0325(13) Uani 1 1 d . . . . .
H10A H 0.550764 0.940014 0.378296 0.049 Uiso 1 1 calc GR . . . .
H10B H 0.571727 0.847546 0.342123 0.049 Uiso 1 1 calc GR . . . .
H10C H 0.671516 0.871083 0.401581 0.049 Uiso 1 1 calc GR . . . .
C11 C 0.4667(6) 0.8551(3) 0.4653(4) 0.0229(11) Uani 1 1 d . . . . .
C12 C 0.4706(7) 0.8619(4) 0.5510(4) 0.0286(12) Uani 1 1 d . . . . .
H12 H 0.540642 0.884505 0.573134 0.034 Uiso 1 1 calc R . . . .
C13 C 0.3479(7) 0.8277(4) 0.5960(4) 0.0244(11) Uani 1 1 d . . . . .
C15 C 0.2073(7) 0.5885(4) 0.2931(4) 0.0303(12) Uani 1 1 d . . . . .
H15A H 0.245559 0.529598 0.283405 0.045 Uiso 1 1 calc GR . . . .
H15B H 0.275665 0.623466 0.261220 0.045 Uiso 1 1 calc GR . . . .
H15C H 0.115527 0.600116 0.275669 0.045 Uiso 1 1 calc GR . . . .
C16 C 0.1844(6) 0.6076(4) 0.3847(4) 0.0245(11) Uani 1 1 d . . . . .
C17 C 0.1549(7) 0.5522(4) 0.4537(4) 0.0277(12) Uani 1 1 d . . . . .
H17 H 0.149281 0.494183 0.451293 0.033 Uiso 1 1 calc R . . . .
C017 C 0.2965(8) 0.8207(4) 0.6894(4) 0.0322(13) Uani 1 1 d . . . . .
H01A H 0.371688 0.833559 0.716870 0.048 Uiso 1 1 calc GR . . . .
H01B H 0.275060 0.763905 0.703831 0.048 Uiso 1 1 calc GR . . . .
H01C H 0.209488 0.860300 0.707679 0.048 Uiso 1 1 calc GR . . . .
C18 C 0.1357(7) 0.6003(4) 0.5258(4) 0.0272(12) Uani 1 1 d . . . . .
C19 C 0.0957(8) 0.5748(4) 0.6177(4) 0.0348(14) Uani 1 1 d . . . . .
H19A H -0.003655 0.598281 0.641287 0.052 Uiso 1 1 calc GR . . . .
H19B H 0.160318 0.596017 0.648104 0.052 Uiso 1 1 calc GR . . . .
H19C H 0.104898 0.513838 0.622101 0.052 Uiso 1 1 calc GR . . . .
C20 C 0.3263(7) 0.9441(4) 0.0025(4) 0.0294(13) Uani 1 1 d . . . . .
C21 C 0.4027(8) 0.9405(4) -0.0816(4) 0.0340(14) Uani 1 1 d . . . . .
C22 C 0.5314(9) 0.8741(5) -0.1112(5) 0.0445(17) Uani 1 1 d . . . . .
H22A H 0.608511 0.881708 -0.083002 0.067 Uiso 1 1 calc GR . . . .
H22B H 0.565783 0.879424 -0.171161 0.067 Uiso 1 1 calc GR . . . .
H22C H 0.502187 0.818542 -0.098337 0.067 Uiso 1 1 calc GR . . . .
C23 C 0.3535(9) 1.0008(5) -0.1370(4) 0.0403(16) Uani 1 1 d . . . . .
H23 H 0.401081 0.999945 -0.193672 0.048 Uiso 1 1 calc R . . . .
C24 C 0.2347(9) 1.0623(5) -0.1089(5) 0.0449(17) Uani 1 1 d . . . . .
H24 H 0.204334 1.102996 -0.146254 0.054 Uiso 1 1 calc R . . . .
C25 C 0.1616(10) 1.0629(5) -0.0251(5) 0.0479(18) Uani 1 1 d . . . . .
H25 H 0.080691 1.103537 -0.007208 0.057 Uiso 1 1 calc R . . . .
C26 C 0.2057(8) 1.0042(4) 0.0336(4) 0.0346(14) Uani 1 1 d . . . . .
C27 C 0.1264(10) 1.0071(5) 0.1245(5) 0.0512(19) Uani 1 1 d . . . . .
H27A H 0.080266 0.956460 0.138120 0.077 Uiso 1 1 calc GR . . . .
H27B H 0.053240 1.056094 0.133600 0.077 Uiso 1 1 calc GR . . . .
H27C H 0.195041 1.010481 0.159924 0.077 Uiso 1 1 calc GR . . . .
C30 C 0.5877(7) 0.5271(4) 0.2116(4) 0.0288(12) Uani 1 1 d . . . . .
C31 C 0.5753(8) 0.4676(4) 0.2775(4) 0.0357(14) Uani 1 1 d . . . . .
H31 H 0.604569 0.478504 0.326981 0.043 Uiso 1 1 calc R . . . .
C32 C 0.5197(9) 0.3925(4) 0.2693(5) 0.0433(16) Uani 1 1 d . . . . .
H32 H 0.510856 0.353204 0.313435 0.052 Uiso 1 1 calc R . . . .
C33 C 0.4770(10) 0.3757(5) 0.1950(6) 0.0500(19) Uani 1 1 d . . . . .
H33 H 0.438651 0.325465 0.189688 0.060 Uiso 1 1 calc R . . . .
C34 C 0.4917(9) 0.4340(5) 0.1290(5) 0.0469(18) Uani 1 1 d . . . . .
H34 H 0.465642 0.422168 0.078830 0.056 Uiso 1 1 calc R . . . .
C35 C 0.5452(8) 0.5100(5) 0.1377(4) 0.0375(15) Uani 1 1 d . . . . .
H35 H 0.552493 0.549524 0.093766 0.045 Uiso 1 1 calc R . . . .
C40 C 0.8535(6) 0.6037(4) 0.1619(4) 0.0275(12) Uani 1 1 d . . . . .
C41 C 0.9230(7) 0.5201(4) 0.1512(5) 0.0365(14) Uani 1 1 d . . . . .
H41 H 0.870696 0.474965 0.170648 0.044 Uiso 1 1 calc R . . . .
C42 C 1.0694(9) 0.5042(5) 0.1119(5) 0.0484(18) Uani 1 1 d . . . . .
H42 H 1.114550 0.448379 0.103589 0.058 Uiso 1 1 calc R . . . .
C43 C 1.1493(8) 0.5706(5) 0.0847(4) 0.0427(16) Uani 1 1 d . . . . .
H43 H 1.247528 0.559593 0.057795 0.051 Uiso 1 1 calc R . . . .
C44 C 1.0824(8) 0.6537(5) 0.0978(4) 0.0384(15) Uani 1 1 d . . . . .
H44 H 1.136636 0.698621 0.081630 0.046 Uiso 1 1 calc R . . . .
C45 C 0.9351(7) 0.6699(4) 0.1349(4) 0.0298(12) Uani 1 1 d . . . . .
H45 H 0.890041 0.725821 0.141810 0.036 Uiso 1 1 calc R . . . .
C50 C 0.6718(7) 0.6425(3) 0.3258(3) 0.0240(11) Uani 1 1 d . . . . .
C51 C 0.5543(7) 0.6293(4) 0.3914(4) 0.0296(12) Uani 1 1 d . . . . .
H51 H 0.470169 0.612452 0.379321 0.036 Uiso 1 1 calc R . . . .
C52 C 0.5618(7) 0.6413(4) 0.4751(4) 0.0333(13) Uani 1 1 d . . . . .
H52 H 0.483816 0.630955 0.518653 0.040 Uiso 1 1 calc R . . . .
C53 C 0.6863(7) 0.6688(4) 0.4938(4) 0.0322(13) Uani 1 1 d . . . . .
H53 H 0.692031 0.676520 0.549612 0.039 Uiso 1 1 calc R . . . .
C54 C 0.8000(7) 0.6842(4) 0.4286(4) 0.0338(13) Uani 1 1 d . . . . .
H54 H 0.882131 0.703639 0.440808 0.041 Uiso 1 1 calc R . . . .
C55 C 0.7951(7) 0.6715(4) 0.3446(4) 0.0286(12) Uani 1 1 d . . . . .
H55 H 0.873314 0.682161 0.301337 0.034 Uiso 1 1 calc R . . . .
B1 B 0.1310(7) 0.7626(4) 0.5548(4) 0.0235(12) Uani 1 1 d . . . . .
H1 H 0.105(7) 0.753(4) 0.624(4) 0.015(14) Uiso 1 1 d . . . . .
Cl1 Cl 0.1762(2) 0.78863(13) -0.08902(12) 0.0503(4) Uani 1 1 d . . . . .
Cl2 Cl -0.0057(3) 0.71742(16) -0.18678(12) 0.0632(6) Uani 1 1 d . . . . .
C60 C 0.0642(13) 0.7105(7) -0.0948(6) 0.069(3) Uani 1 1 d . . . . .
H60A H -0.016856 0.715538 -0.046034 0.083 Uiso 1 1 calc R . . . .
H60B H 0.120346 0.654820 -0.092448 0.083 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.5248(7) . ?
Pt1 P1 2.3087(15) . ?
Pt1 C1 1.940(5) . ?
Pt1 C2 1.996(6) . ?
W1 N2 2.315(5) . ?
W1 N4 2.223(5) . ?
W1 N6 2.237(4) . ?
W1 C1 1.844(5) . ?
W1 C3 1.974(6) . ?
W1 C4 1.975(6) . ?
P1 C30 1.832(6) . ?
P1 C40 1.823(6) . ?
P1 C50 1.827(5) . ?
O1 C4 1.148(8) . ?
O2 C3 1.150(8) . ?
N1 C2 1.143(8) . ?
N1 C20 1.406(8) . ?
N2 N3 1.361(6) . ?
N2 C6 1.328(8) . ?
N3 C8 1.368(8) . ?
N3 B1 1.531(8) . ?
N4 N5 1.377(6) . ?
N4 C11 1.337(7) . ?
N5 C13 1.347(7) . ?
N5 B1 1.550(7) . ?
N6 N7 1.363(7) . ?
N6 C16 1.352(7) . ?
N7 C18 1.362(7) . ?
N7 B1 1.541(8) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C6 1.503(7) . ?
C6 C7 1.393(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(9) . ?
C8 C9 1.498(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C11 1.493(8) . ?
C11 C12 1.405(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(8) . ?
C13 C017 1.490(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C16 1.487(8) . ?
C16 C17 1.403(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(9) . ?
C017 H01A 0.9600 . ?
C017 H01B 0.9600 . ?
C017 H01C 0.9600 . ?
C18 C19 1.510(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.395(9) . ?
C20 C26 1.395(10) . ?
C21 C22 1.499(11) . ?
C21 C23 1.393(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.388(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(12) . ?
C25 H25 0.9300 . ?
C25 C26 1.398(10) . ?
C26 C27 1.499(10) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C30 C31 1.398(9) . ?
C30 C35 1.387(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.392(12) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(12) . ?
C34 H34 0.9300 . ?
C34 C35 1.388(9) . ?
C35 H35 0.9300 . ?
C40 C41 1.396(10) . ?
C40 C45 1.387(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.382(10) . ?
C42 H42 0.9300 . ?
C42 C43 1.380(12) . ?
C43 H43 0.9300 . ?
C43 C44 1.383(11) . ?
C44 H44 0.9300 . ?
C44 C45 1.380(10) . ?
C45 H45 0.9300 . ?
C50 C51 1.391(9) . ?
C50 C55 1.400(8) . ?
C51 H51 0.9300 . ?
C51 C52 1.392(9) . ?
C52 H52 0.9300 . ?
C52 C53 1.398(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.374(10) . ?
C54 H54 0.9300 . ?
C54 C55 1.393(9) . ?
C55 H55 0.9300 . ?
B1 H1 1.11(6) . ?
Cl1 C60 1.747(8) . ?
Cl2 C60 1.749(8) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?

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 91.69(4) . . ?
C1 Pt1 Br1 174.13(15) . . ?
C1 Pt1 P1 91.98(15) . . ?
C1 Pt1 C2 90.0(2) . . ?
C2 Pt1 Br1 86.41(17) . . ?
C2 Pt1 P1 177.82(17) . . ?
N4 W1 N2 79.98(17) . . ?
N4 W1 N6 83.29(16) . . ?
N6 W1 N2 81.10(17) . . ?
C1 W1 N2 172.90(19) . . ?
C1 W1 N4 106.0(2) . . ?
C1 W1 N6 103.22(19) . . ?
C1 W1 C3 81.8(2) . . ?
C1 W1 C4 84.7(2) . . ?
C3 W1 N2 94.3(2) . . ?
C3 W1 N4 92.3(2) . . ?
C3 W1 N6 174.1(2) . . ?
C3 W1 C4 86.3(2) . . ?
C4 W1 N2 89.2(2) . . ?
C4 W1 N4 168.9(2) . . ?
C4 W1 N6 97.24(19) . . ?
C30 P1 Pt1 110.8(2) . . ?
C40 P1 Pt1 113.8(2) . . ?
C40 P1 C30 103.8(3) . . ?
C40 P1 C50 103.5(3) . . ?
C50 P1 Pt1 117.06(19) . . ?
C50 P1 C30 106.8(3) . . ?
C2 N1 C20 170.8(6) . . ?
N3 N2 W1 117.9(4) . . ?
C6 N2 W1 134.0(4) . . ?
C6 N2 N3 107.9(5) . . ?
N2 N3 C8 109.3(5) . . ?
N2 N3 B1 122.1(5) . . ?
C8 N3 B1 128.2(5) . . ?
N5 N4 W1 120.9(3) . . ?
C11 N4 W1 131.0(4) . . ?
C11 N4 N5 107.1(4) . . ?
N4 N5 B1 120.5(4) . . ?
C13 N5 N4 109.9(5) . . ?
C13 N5 B1 129.6(5) . . ?
N7 N6 W1 120.4(3) . . ?
C16 N6 W1 131.3(4) . . ?
C16 N6 N7 107.8(4) . . ?
N6 N7 B1 120.8(4) . . ?
C18 N7 N6 109.7(5) . . ?
C18 N7 B1 129.2(5) . . ?
W1 C1 Pt1 168.4(3) . . ?
N1 C2 Pt1 175.8(5) . . ?
O2 C3 W1 176.6(6) . . ?
O1 C4 W1 177.4(5) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
N2 C6 C5 123.2(5) . . ?
N2 C6 C7 109.4(5) . . ?
C7 C6 C5 127.4(6) . . ?
C6 C7 H7 126.8 . . ?
C8 C7 C6 106.5(5) . . ?
C8 C7 H7 126.8 . . ?
N3 C8 C7 106.9(5) . . ?
N3 C8 C9 123.1(6) . . ?
C7 C8 C9 130.0(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
N4 C11 C10 122.7(5) . . ?
N4 C11 C12 109.5(5) . . ?
C12 C11 C10 127.7(5) . . ?
C11 C12 H12 127.2 . . ?
C13 C12 C11 105.7(5) . . ?
C13 C12 H12 127.2 . . ?
N5 C13 C12 107.7(5) . . ?
N5 C13 C017 123.8(5) . . ?
C12 C13 C017 128.5(5) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
N6 C16 C15 123.3(5) . . ?
N6 C16 C17 108.4(5) . . ?
C17 C16 C15 128.3(5) . . ?
C16 C17 H17 126.6 . . ?
C18 C17 C16 106.8(5) . . ?
C18 C17 H17 126.6 . . ?
C13 C017 H01A 109.5 . . ?
C13 C017 H01B 109.5 . . ?
C13 C017 H01C 109.5 . . ?
H01A C017 H01B 109.5 . . ?
H01A C017 H01C 109.5 . . ?
H01B C017 H01C 109.5 . . ?
N7 C18 C17 107.4(5) . . ?
N7 C18 C19 122.6(5) . . ?
C17 C18 C19 129.9(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N1 118.0(6) . . ?
C21 C20 C26 124.0(6) . . ?
C26 C20 N1 118.1(6) . . ?
C20 C21 C22 121.3(6) . . ?
C23 C21 C20 117.2(7) . . ?
C23 C21 C22 121.5(7) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23 119.5 . . ?
C24 C23 C21 121.0(7) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(7) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 121.9(8) . . ?
C26 C25 H25 119.0 . . ?
C20 C26 C25 116.2(7) . . ?
C20 C26 C27 122.9(6) . . ?
C25 C26 C27 121.0(7) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C30 P1 123.4(5) . . ?
C35 C30 P1 117.0(5) . . ?
C35 C30 C31 119.6(6) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.1(6) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(7) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(6) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.3(7) . . ?
C35 C34 H34 119.9 . . ?
C30 C35 C34 120.1(7) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C41 C40 P1 121.5(5) . . ?
C45 C40 P1 119.5(5) . . ?
C45 C40 C41 118.8(6) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.1(7) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.5(8) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.7(7) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0(6) . . ?
C45 C44 H44 120.0 . . ?
C40 C45 H45 119.6 . . ?
C44 C45 C40 120.8(6) . . ?
C44 C45 H45 119.6 . . ?
C51 C50 P1 120.6(4) . . ?
C51 C50 C55 119.2(5) . . ?
C55 C50 P1 120.1(4) . . ?
C50 C51 H51 119.8 . . ?
C50 C51 C52 120.5(6) . . ?
C52 C51 H51 119.8 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.2(6) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 120.5 . . ?
C54 C53 C52 119.1(6) . . ?
C54 C53 H53 120.5 . . ?
C53 C54 H54 119.3 . . ?
C53 C54 C55 121.5(6) . . ?
C55 C54 H54 119.3 . . ?
C50 C55 H55 120.2 . . ?
C54 C55 C50 119.6(6) . . ?
C54 C55 H55 120.2 . . ?
N3 B1 N5 107.9(4) . . ?
N3 B1 N7 108.3(4) . . ?
N3 B1 H1 112(3) . . ?
N5 B1 H1 103(3) . . ?
N7 B1 N5 108.9(5) . . ?
N7 B1 H1 116(3) . . ?
Cl1 C60 Cl2 113.2(5) . . ?
Cl1 C60 H60A 108.9 . . ?
Cl1 C60 H60B 108.9 . . ?
Cl2 C60 H60A 108.9 . . ?
Cl2 C60 H60B 108.9 . . ?
H60A C60 H60B 107.8 . . ?

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 P1 C30 C31 -141.4(5) . . . . ?
Pt1 P1 C30 C35 39.9(6) . . . . ?
Pt1 P1 C40 C41 -140.0(5) . . . . ?
Pt1 P1 C40 C45 43.7(5) . . . . ?
Pt1 P1 C50 C51 79.0(5) . . . . ?
Pt1 P1 C50 C55 -97.7(5) . . . . ?
W1 N2 N3 C8 -174.0(3) . . . . ?
W1 N2 N3 B1 13.1(6) . . . . ?
W1 N2 C6 C5 -6.1(8) . . . . ?
W1 N2 C6 C7 173.7(3) . . . . ?
W1 N4 N5 C13 -169.5(4) . . . . ?
W1 N4 N5 B1 7.6(7) . . . . ?
W1 N4 C11 C10 -13.1(9) . . . . ?
W1 N4 C11 C12 168.4(4) . . . . ?
W1 N6 N7 C18 -172.9(4) . . . . ?
W1 N6 N7 B1 13.3(6) . . . . ?
W1 N6 C16 C15 -10.5(8) . . . . ?
W1 N6 C16 C17 171.5(4) . . . . ?
P1 C30 C31 C32 -179.2(6) . . . . ?
P1 C30 C35 C34 178.3(6) . . . . ?
P1 C40 C41 C42 -178.4(6) . . . . ?
P1 C40 C45 C44 176.6(5) . . . . ?
P1 C50 C51 C52 -179.6(5) . . . . ?
P1 C50 C55 C54 178.7(5) . . . . ?
N1 C20 C21 C22 0.4(9) . . . . ?
N1 C20 C21 C23 179.9(5) . . . . ?
N1 C20 C26 C25 -179.8(6) . . . . ?
N1 C20 C26 C27 0.3(10) . . . . ?
N2 N3 C8 C7 -1.4(6) . . . . ?
N2 N3 C8 C9 178.3(5) . . . . ?
N2 N3 B1 N5 50.6(6) . . . . ?
N2 N3 B1 N7 -67.0(6) . . . . ?
N2 C6 C7 C8 -0.6(6) . . . . ?
N3 N2 C6 C5 179.9(5) . . . . ?
N3 N2 C6 C7 -0.2(6) . . . . ?
N4 W1 C1 Pt1 -157.5(14) . . . . ?
N4 N5 C13 C12 -0.6(7) . . . . ?
N4 N5 C13 C017 178.3(5) . . . . ?
N4 N5 B1 N3 -64.3(6) . . . . ?
N4 N5 B1 N7 53.0(6) . . . . ?
N4 C11 C12 C13 -0.2(7) . . . . ?
N5 N4 C11 C10 178.3(5) . . . . ?
N5 N4 C11 C12 -0.1(6) . . . . ?
N6 W1 C1 Pt1 115.8(14) . . . . ?
N6 N7 C18 C17 0.4(6) . . . . ?
N6 N7 C18 C19 -177.7(5) . . . . ?
N6 N7 B1 N3 51.3(6) . . . . ?
N6 N7 B1 N5 -65.8(6) . . . . ?
N6 C16 C17 C18 0.6(7) . . . . ?
N7 N6 C16 C15 177.6(5) . . . . ?
N7 N6 C16 C17 -0.4(6) . . . . ?
C3 W1 C1 Pt1 -67.5(14) . . . . ?
C4 W1 C1 Pt1 19.5(14) . . . . ?
C5 C6 C7 C8 179.2(5) . . . . ?
C6 N2 N3 C8 1.0(5) . . . . ?
C6 N2 N3 B1 -171.9(4) . . . . ?
C6 C7 C8 N3 1.2(6) . . . . ?
C6 C7 C8 C9 -178.5(5) . . . . ?
C8 N3 B1 N5 -120.8(5) . . . . ?
C8 N3 B1 N7 121.5(5) . . . . ?
C10 C11 C12 C13 -178.6(6) . . . . ?
C11 N4 N5 C13 0.4(6) . . . . ?
C11 N4 N5 B1 177.5(5) . . . . ?
C11 C12 C13 N5 0.5(7) . . . . ?
C11 C12 C13 C017 -178.3(6) . . . . ?
C13 N5 B1 N3 112.1(6) . . . . ?
C13 N5 B1 N7 -130.6(6) . . . . ?
C15 C16 C17 C18 -177.2(6) . . . . ?
C16 N6 N7 C18 0.0(6) . . . . ?
C16 N6 N7 B1 -173.8(5) . . . . ?
C16 C17 C18 N7 -0.6(7) . . . . ?
C16 C17 C18 C19 177.3(6) . . . . ?
C18 N7 B1 N3 -121.2(6) . . . . ?
C18 N7 B1 N5 121.8(6) . . . . ?
C20 C21 C23 C24 0.8(10) . . . . ?
C21 C20 C26 C25 0.5(10) . . . . ?
C21 C20 C26 C27 -179.4(7) . . . . ?
C21 C23 C24 C25 -1.4(11) . . . . ?
C22 C21 C23 C24 -179.7(7) . . . . ?
C23 C24 C25 C26 1.5(12) . . . . ?
C24 C25 C26 C20 -1.0(11) . . . . ?
C24 C25 C26 C27 178.9(8) . . . . ?
C26 C20 C21 C22 -179.9(6) . . . . ?
C26 C20 C21 C23 -0.3(9) . . . . ?
C30 P1 C40 C41 -19.4(6) . . . . ?
C30 P1 C40 C45 164.2(5) . . . . ?
C30 P1 C50 C51 -45.8(6) . . . . ?
C30 P1 C50 C55 137.4(5) . . . . ?
C30 C31 C32 C33 0.5(12) . . . . ?
C31 C30 C35 C34 -0.5(11) . . . . ?
C31 C32 C33 C34 0.6(13) . . . . ?
C32 C33 C34 C35 -1.7(14) . . . . ?
C33 C34 C35 C30 1.6(13) . . . . ?
C35 C30 C31 C32 -0.6(11) . . . . ?
C40 P1 C30 C31 96.1(6) . . . . ?
C40 P1 C30 C35 -82.5(6) . . . . ?
C40 P1 C50 C51 -155.0(5) . . . . ?
C40 P1 C50 C55 28.3(6) . . . . ?
C40 C41 C42 C43 1.7(12) . . . . ?
C41 C40 C45 C44 0.2(9) . . . . ?
C41 C42 C43 C44 0.6(12) . . . . ?
C42 C43 C44 C45 -2.5(11) . . . . ?
C43 C44 C45 C40 2.1(9) . . . . ?
C45 C40 C41 C42 -2.1(10) . . . . ?
C50 P1 C30 C31 -12.8(7) . . . . ?
C50 P1 C30 C35 168.5(5) . . . . ?
C50 P1 C40 C41 92.0(5) . . . . ?
C50 P1 C40 C45 -84.4(5) . . . . ?
C50 C51 C52 C53 1.7(10) . . . . ?
C51 C50 C55 C54 1.9(9) . . . . ?
C51 C52 C53 C54 0.4(10) . . . . ?
C52 C53 C54 C55 -1.3(10) . . . . ?
C53 C54 C55 C50 0.2(10) . . . . ?
C55 C50 C51 C52 -2.8(9) . . . . ?
B1 N3 C8 C7 170.9(5) . . . . ?
B1 N3 C8 C9 -9.3(8) . . . . ?
B1 N5 C13 C12 -177.3(6) . . . . ?
B1 N5 C13 C017 1.6(10) . . . . ?
B1 N7 C18 C17 173.5(5) . . . . ?
B1 N7 C18 C19 -4.6(9) . . . . ?


_ins_header                      
;
TITL LB045_faces in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184   9.419088  15.850121  16.196242  88.1815  77.5162  82.3400
ZERR    2.00   0.000227   0.000421   0.000404   0.0021   0.0021   0.0021
LATT  1
SFAC C B N O P Cl Br W Pt
UNIT 92.00 2.00 14.00 4.00 2.00 4.00 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 1.407
_oxdiff_exptl_absorpt_empirical_full_min 0.689
