# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1997712'
loop_
_audit_author_name
_audit_author_address
'Anthony Hill'
;Australian national University
Australia
;
_audit_update_record             
;
2020-04-18 deposited with the CCDC.	2020-05-29 downloaded from the CCDC.
;
_audit_creation_date             2020-04-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H46 B Br N6 O2 P2 Pt W, 2(C2 H3 N)'
_chemical_formula_sum            'C48 H52 B Br N8 O2 P2 Pt W'
_chemical_formula_weight         1304.57
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C96 H104 B2 Br2 N16 O4 P4 Pt2 W2'
_chemical_oxdiff_usercomment     'Vap diff. Et2O in MeCN'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.18910(10)
_cell_length_b                   10.52850(10)
_cell_length_c                   19.67920(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.0110(10)
_cell_angle_gamma                90
_cell_volume                     2401.73(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    45224
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.6030
_cell_measurement_theta_min      4.7100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.712
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56454
_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    1.804
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1268
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 1 8 0.0536
7 0 -8 0.0329
1 -7 3 0.0872
-1 7 -3 0.1012
0 0 12 0.0228
1 0 -12 0.0134
-7 3 2 0.0582
7 -3 0 0.0593

_exptl_crystal_preparation       'Vap. Diff. Et2O into MeCN @ 0 degrees celcius'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.038
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
-7.3829 1.1633 7.5389 0.0641 0.2762 0.9590
7.3485 0.0460 -8.1773 -0.1042 -0.4433 -0.8903
1.0082 -6.5556 2.5493 0.2059 0.8572 -0.4721
-0.9295 6.5570 -2.6375 -0.2070 -0.8621 0.4626
-0.2926 0.1318 12.2838 -0.7681 0.5889 0.2515
0.5291 -0.2314 -12.3783 0.7610 -0.5836 -0.2836
-7.0628 2.9722 2.0919 0.2592 -0.1960 0.9457
6.7616 -2.8437 0.3964 -0.4014 0.3050 -0.8636

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            56214
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.909
_diffrn_reflns_theta_min         3.813
_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 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -20.00   1.00    1.15    --  -36.95 -57.00-180.00   84
  2  ω      5.00  31.00   1.00    1.15    --   36.95  86.00 -81.97   26
  3  ω      6.00  76.00   1.00    1.15    --   36.95 -99.00   0.00   70
  4  ω      3.00  29.00   1.00    1.15    --   36.95  90.00-171.38   26
  5  ω    -32.00 106.00   1.00    1.15    --   36.95   0.00   0.00  138
  6  ω     10.00  42.00   1.00    1.15    --   36.95  78.00 -54.12   32
  7  ω     18.00 106.00   1.00    1.15    --   36.95  38.00 150.00   88
  8  ω     20.00 104.00   1.00    1.15    --   36.95  57.00-180.00   84
  9  ω     20.00 104.00   1.00    1.15    --   36.95  57.00 -30.00   84
 10  ω    -21.00  64.00   1.00    1.15    --   36.95 -77.00   0.00   85
 11  ω     27.00  90.00   1.00    1.15    --   36.95-125.00  90.00   63
 12  ω     41.00 136.00   1.00    4.61    --  111.00 -25.00  90.00   95
 13  ω     42.00 106.00   1.00    4.61    --  111.00 -92.00   0.00   64
 14  ω     86.00 178.00   1.00    4.61    --  111.00  25.00 -30.00   92
 15  ω     41.00 109.00   1.00    4.61    --  111.00-111.00-180.00   68
 16  ω     41.00 109.00   1.00    4.61    --  111.00-111.00  60.00   68
 17  ω     41.00 109.00   1.00    4.61    --  111.00-111.00  90.00   68
 18  ω     41.00 109.00   1.00    4.61    --  111.00-111.00-150.00   68
 19  ω     61.00 146.00   1.00    4.61    --  111.00 178.00-180.00   85
 20  ω     61.00 146.00   1.00    4.61    --  111.00 178.00 -30.00   85
 21  ω     42.00 106.00   1.00    4.61    --  111.00 -92.00-180.00   64
 22  ω     44.00 131.00   1.00    4.61    --  111.00 -64.00-120.00   87
 23  ω     61.00 146.00   1.00    4.61    --  111.00 178.00   0.00   85
 24  ω     91.00 178.00   1.00    4.61    --  111.00  64.00 -90.00   87
 25  ω     92.00 178.00   1.00    4.61    --  111.00  38.00   0.00   86
 26  ω     41.00 109.00   1.00    4.61    --  111.00-111.00 -30.00   68
 27  ω     43.00 138.00   1.00    4.61    --  111.00 -77.00  90.00   95
 28  ω     65.00 178.00   1.00    4.61    --  111.00  12.00 -60.00  113
 29  ω     42.00 130.00   1.00    4.61    --  111.00 -38.00 150.00   88
 30  ω     44.00 131.00   1.00    4.61    --  111.00 -64.00  90.00   87
 31  ω     41.00 157.00   1.00    4.61    --  111.00 -12.00  90.00  116
 32  ω     43.00 138.00   1.00    4.61    --  111.00 -77.00-150.00   95
 33  ω     42.00 130.00   1.00    4.61    --  111.00 -38.00  90.00   88
 34  ω     41.00 109.00   1.00    4.61    --  111.00-111.00 -90.00   68
 35  ω     43.00 138.00   1.00    4.61    --  111.00 -77.00  30.00   95
 36  ω     41.00 157.00   1.00    4.61    --  111.00 -12.00 -30.00  116
 37  ω     41.00 109.00   1.00    4.61    --  111.00-111.00  30.00   68
 38  ω     42.00 106.00   1.00    4.61    --  111.00 -92.00  90.00   64
 39  ω     41.00 109.00   1.00    4.61    --  111.00-111.00 150.00   68
 40  ω     41.00 109.00   1.00    4.61    --  111.00-111.00 120.00   68
 41  ω     42.00 106.00   1.00    4.61    --  111.00 -92.00 -30.00   64
 42  ω     43.00 128.00   1.00    4.61    --  111.00 -50.00 -60.00   85
 43  ω     92.00 178.00   1.00    4.61    --  111.00  38.00 120.00   86
 44  ω     43.00 138.00   1.00    4.61    --  111.00 -77.00 -60.00   95
 45  ω     42.00 130.00   1.00    4.61    --  111.00 -38.00 -60.00   88
 46  ω     42.00 130.00   1.00    4.61    --  111.00 -38.00-150.00   88
 47  ω     41.00 109.00   1.00    4.61    --  111.00-111.00-120.00   68
 48  ω    103.00 178.00   1.00    4.61    --  111.00  77.00-120.00   75
 49  ω     42.00 106.00   1.00    4.61    --  111.00 -92.00  30.00   64
 50  ω     44.00 131.00   1.00    4.61    --  111.00 -64.00 -90.00   87
 51  ω     40.00 139.00   1.00    4.61    --  111.00 -21.00 -51.35   99
 52  ω    -21.00  64.00   1.00    1.15    --   36.95 -77.00-120.00   85
 53  ω      4.00  30.00   1.00    1.15    --   36.95  89.00  64.31   26
 54  ω    -30.00  54.00   1.00    1.15    --   36.95 -57.00-180.00   84
 55  ω      4.00  30.00   1.00    1.15    --   36.95  88.00  -5.20   26
 56  ω      5.00  31.00   1.00    1.15    --   36.95  87.00 106.37   26
 57  ω    -32.00  56.00   1.00    1.15    --   36.95 -38.00-120.00   88
 58  ω    -32.00  56.00   1.00    1.15    --   36.95 -38.00  90.00   88
 59  ω     20.00 104.00   1.00    1.15    --   36.95  57.00  90.00   84
 60  ω     20.00 104.00   1.00    1.15    --   36.95  57.00 150.00   84
 61  ω     18.00 106.00   1.00    1.15    --   36.95  38.00  60.00   88
;
_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      -0.0847443000
_diffrn_orient_matrix_UB_12      -0.0692532000
_diffrn_orient_matrix_UB_13      -0.0638030000
_diffrn_orient_matrix_UB_21      -0.0050620000
_diffrn_orient_matrix_UB_22      -0.1124668000
_diffrn_orient_matrix_UB_23      0.0490292000
_diffrn_orient_matrix_UB_31      -0.1022313000
_diffrn_orient_matrix_UB_32      0.0630410000
_diffrn_orient_matrix_UB_33      0.0173594000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.865
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                9520
_reflns_number_total             9573
_reflns_odcompleteness_completeness 99.07
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.40.36a (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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.131
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Flack x determined using 4370 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.034(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         9573
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.049
_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)+(0.0558P)²+1.7696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0733
_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. Restrained distances
 B1-H1
 1.15 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C16(H16), 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)
3.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), C67(H67A,H67B,H67C), C69(H69A,H69B,
 H69C)
;
_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 0.67653(2) 0.42450(2) 0.36643(2) 0.01598(8) Uani 1 1 d . . . . .
W1 W 0.43083(2) 0.33535(3) 0.19950(2) 0.01585(8) Uani 1 1 d . . . . .
Br1 Br 0.69743(7) 0.19483(8) 0.39416(4) 0.02944(16) Uani 1 1 d . . . . .
P1 P 0.84046(13) 0.47490(16) 0.46093(9) 0.0171(3) Uani 1 1 d . . . . .
P2 P 0.66541(14) 0.63194(15) 0.34380(9) 0.0171(3) Uani 1 1 d . . . . .
O1 O 0.3110(6) 0.2310(6) 0.3073(4) 0.0414(15) Uani 1 1 d . . . . .
O2 O 0.5517(6) 0.0699(6) 0.2288(3) 0.0344(12) Uani 1 1 d . . . . .
N1 N 0.2909(5) 0.2585(6) 0.0980(3) 0.0223(12) Uani 1 1 d . . . . .
N2 N 0.2512(5) 0.3347(6) 0.0383(3) 0.0192(10) Uani 1 1 d . . . . .
N3 N 0.5047(5) 0.3938(5) 0.1140(3) 0.0192(10) Uani 1 1 d . . . . .
N4 N 0.4385(5) 0.4528(5) 0.0524(3) 0.0193(11) Uani 1 1 d . . . . .
N5 N 0.3217(4) 0.5101(5) 0.1659(3) 0.0170(10) Uani 1 1 d . . . . .
N6 N 0.2841(5) 0.5494(6) 0.0953(3) 0.0192(11) Uani 1 1 d . . . . .
C1 C 0.5439(6) 0.3882(6) 0.2798(3) 0.0159(11) Uani 1 1 d . . . . .
C2 C 0.3524(7) 0.2717(7) 0.2677(4) 0.0265(14) Uani 1 1 d . . . . .
C3 C 0.5104(6) 0.1676(7) 0.2178(3) 0.0241(14) Uani 1 1 d . . . . .
C4 C 0.2387(7) 0.0472(8) 0.1361(5) 0.0347(17) Uani 1 1 d . . . . .
H4A H 0.249442 -0.031218 0.114101 0.052 Uiso 1 1 calc R U . . .
H4B H 0.171043 0.041238 0.151150 0.052 Uiso 1 1 calc R U . . .
H4C H 0.304768 0.063456 0.176835 0.052 Uiso 1 1 calc R U . . .
C5 C 0.2241(6) 0.1537(7) 0.0833(4) 0.0256(14) Uani 1 1 d . . . . .
C6 C 0.1440(6) 0.1640(8) 0.0154(4) 0.0293(16) Uani 1 1 d . . . . .
H6 H 0.088882 0.104073 -0.007439 0.035 Uiso 1 1 calc R U . . .
C7 C 0.1624(6) 0.2787(8) -0.0109(4) 0.0276(15) Uani 1 1 d . . . . .
C8 C 0.0980(7) 0.3423(10) -0.0802(4) 0.0360(16) Uani 1 1 d . . . . .
H8A H 0.061357 0.417935 -0.070537 0.054 Uiso 1 1 calc R U . . .
H8B H 0.040447 0.285402 -0.108697 0.054 Uiso 1 1 calc R U . . .
H8C H 0.150956 0.364248 -0.105679 0.054 Uiso 1 1 calc R U . . .
C9 C 0.7101(6) 0.3317(8) 0.1682(4) 0.0302(15) Uani 1 1 d . . . . .
H9A H 0.712091 0.367412 0.213446 0.045 Uiso 1 1 calc R U . . .
H9B H 0.781553 0.349226 0.159094 0.045 Uiso 1 1 calc R U . . .
H9C H 0.699160 0.241480 0.169154 0.045 Uiso 1 1 calc R U . . .
C10 C 0.6125(6) 0.3893(7) 0.1103(4) 0.0247(14) Uani 1 1 d . . . . .
C11 C 0.6154(6) 0.4459(7) 0.0463(4) 0.0279(15) Uani 1 1 d . . . . .
H11 H 0.679343 0.454022 0.030397 0.033 Uiso 1 1 calc R U . . .
C12 C 0.5060(6) 0.4865(7) 0.0120(4) 0.0255(14) Uani 1 1 d . . . . .
C13 C 0.4617(8) 0.5620(9) -0.0552(4) 0.0339(16) Uani 1 1 d . . . . .
H13A H 0.405013 0.513177 -0.090196 0.051 Uiso 1 1 calc R U . . .
H13B H 0.524433 0.582205 -0.073153 0.051 Uiso 1 1 calc R U . . .
H13C H 0.427250 0.639070 -0.045468 0.051 Uiso 1 1 calc R U . . .
C14 C 0.3027(6) 0.5821(7) 0.2814(4) 0.0267(15) Uani 1 1 d . . . . .
H14A H 0.238701 0.539133 0.289930 0.040 Uiso 1 1 calc R U . . .
H14B H 0.310848 0.665057 0.302649 0.040 Uiso 1 1 calc R U . . .
H14C H 0.371975 0.534200 0.302183 0.040 Uiso 1 1 calc R U . . .
C15 C 0.2818(5) 0.5943(6) 0.2034(4) 0.0194(12) Uani 1 1 d . . . . .
C16 C 0.2200(6) 0.6894(7) 0.1576(4) 0.0251(13) Uani 1 1 d . . . . .
H16 H 0.183946 0.759444 0.170077 0.030 Uiso 1 1 calc R U . . .
C17 C 0.2235(6) 0.6579(7) 0.0901(4) 0.0239(13) Uani 1 1 d . . . . .
C18 C 0.1725(7) 0.7246(8) 0.0202(4) 0.0309(16) Uani 1 1 d . . . . .
H18A H 0.233294 0.756554 0.003465 0.046 Uiso 1 1 calc R U . . .
H18B H 0.125413 0.794026 0.026461 0.046 Uiso 1 1 calc R U . . .
H18C H 0.125973 0.666111 -0.014204 0.046 Uiso 1 1 calc R U . . .
C20 C 0.8453(6) 0.6483(7) 0.4671(4) 0.0218(13) Uani 1 1 d . . . . .
H20A H 0.794162 0.678135 0.492894 0.026 Uiso 1 1 calc R U . . .
H20B H 0.923045 0.676404 0.492396 0.026 Uiso 1 1 calc R U . . .
C21 C 0.8073(6) 0.7011(7) 0.3912(4) 0.0224(13) Uani 1 1 d . . . . .
H21A H 0.862856 0.678574 0.366986 0.027 Uiso 1 1 calc R U . . .
H21B H 0.801765 0.792907 0.392178 0.027 Uiso 1 1 calc R U . . .
C30 C 0.8616(5) 0.4193(7) 0.5516(3) 0.0202(12) Uani 1 1 d . . . . .
C31 C 0.8418(7) 0.4970(8) 0.6042(4) 0.0305(15) Uani 1 1 d . . . . .
H31 H 0.818931 0.580865 0.593730 0.037 Uiso 1 1 calc R U . . .
C32 C 0.8562(8) 0.4487(9) 0.6722(4) 0.0366(19) Uani 1 1 d . . . . .
H32 H 0.842685 0.500510 0.707063 0.044 Uiso 1 1 calc R U . . .
C33 C 0.8902(7) 0.3254(9) 0.6881(4) 0.0329(16) Uani 1 1 d . . . . .
H33 H 0.901963 0.294671 0.734083 0.039 Uiso 1 1 calc R U . . .
C34 C 0.9071(7) 0.2460(8) 0.6358(4) 0.0313(15) Uani 1 1 d . . . . .
H34 H 0.927703 0.161525 0.646274 0.038 Uiso 1 1 calc R U . . .
C35 C 0.8931(6) 0.2938(7) 0.5677(4) 0.0236(13) Uani 1 1 d . . . . .
H35 H 0.904874 0.240992 0.532763 0.028 Uiso 1 1 calc R U . . .
C40 C 0.9732(6) 0.4347(7) 0.4424(3) 0.0205(12) Uani 1 1 d . . . . .
C41 C 1.0804(6) 0.4733(7) 0.4886(4) 0.0222(13) Uani 1 1 d . . . . .
H41 H 1.084144 0.515200 0.530858 0.027 Uiso 1 1 calc R U . . .
C42 C 1.1809(6) 0.4495(7) 0.4720(4) 0.0281(16) Uani 1 1 d . . . . .
H42 H 1.251413 0.476532 0.502759 0.034 Uiso 1 1 calc R U . . .
C43 C 1.1771(7) 0.3857(7) 0.4097(4) 0.0296(16) Uani 1 1 d . . . . .
H43 H 1.244854 0.369213 0.399029 0.036 Uiso 1 1 calc R U . . .
C44 C 1.0721(7) 0.3466(8) 0.3635(4) 0.0301(14) Uani 1 1 d . . . . .
H44 H 1.069659 0.303773 0.321747 0.036 Uiso 1 1 calc R U . . .
C45 C 0.9696(6) 0.3710(7) 0.3791(4) 0.0257(14) Uani 1 1 d . . . . .
H45 H 0.899228 0.345124 0.347609 0.031 Uiso 1 1 calc R U . . .
C50 C 0.5701(6) 0.7186(7) 0.3826(4) 0.0221(13) Uani 1 1 d . . . . .
C51 C 0.5509(6) 0.8491(8) 0.3706(4) 0.0289(14) Uani 1 1 d . . . . .
H51 H 0.583266 0.891899 0.340095 0.035 Uiso 1 1 calc R U . . .
C52 C 0.4840(7) 0.9135(9) 0.4040(5) 0.0390(18) Uani 1 1 d . . . . .
H52 H 0.468871 0.999478 0.394815 0.047 Uiso 1 1 calc R U . . .
C53 C 0.4384(7) 0.8501(11) 0.4517(5) 0.042(2) Uani 1 1 d . . . . .
H53 H 0.394058 0.894054 0.474756 0.051 Uiso 1 1 calc R U . . .
C54 C 0.4595(7) 0.7225(10) 0.4645(4) 0.0379(19) Uani 1 1 d . . . . .
H54 H 0.430314 0.680883 0.496854 0.045 Uiso 1 1 calc R U . . .
C55 C 0.5240(7) 0.6555(8) 0.4293(4) 0.0298(15) Uani 1 1 d . . . . .
H55 H 0.536183 0.568825 0.437150 0.036 Uiso 1 1 calc R U . . .
C60 C 0.6366(6) 0.6812(6) 0.2520(3) 0.0203(12) Uani 1 1 d . . . . .
C61 C 0.5331(6) 0.7356(8) 0.2119(4) 0.0265(14) Uani 1 1 d . . . . .
H61 H 0.475238 0.750832 0.232589 0.032 Uiso 1 1 calc R U . . .
C62 C 0.5160(7) 0.7672(8) 0.1406(4) 0.0328(17) Uani 1 1 d . . . . .
H62 H 0.446753 0.803804 0.113683 0.039 Uiso 1 1 calc R U . . .
C63 C 0.6015(8) 0.7442(8) 0.1099(4) 0.0346(17) Uani 1 1 d . . . . .
H63 H 0.590241 0.766942 0.062594 0.042 Uiso 1 1 calc R U . . .
C64 C 0.7045(8) 0.6874(8) 0.1491(4) 0.0341(17) Uani 1 1 d . . . . .
H64 H 0.760863 0.669596 0.127674 0.041 Uiso 1 1 calc R U . . .
C65 C 0.7227(7) 0.6576(7) 0.2200(4) 0.0266(14) Uani 1 1 d . . . . .
H65 H 0.792335 0.621646 0.246736 0.032 Uiso 1 1 calc R U . . .
B1 B 0.3083(6) 0.4661(7) 0.0370(4) 0.0202(14) Uani 1 1 d D . . . .
H1 H 0.261(7) 0.515(9) -0.016(3) 0.024 Uiso 1 1 d D U . . .
N7 N 0.9754(8) 0.5572(10) 0.2039(6) 0.055(2) Uani 1 1 d . . . . .
C66 C 1.0092(7) 0.4772(9) 0.1758(5) 0.0350(17) Uani 1 1 d . . . . .
C67 C 1.0527(9) 0.3775(10) 0.1415(6) 0.051(2) Uani 1 1 d . . . . .
H67A H 1.052387 0.405170 0.095016 0.076 Uiso 1 1 calc R U . . .
H67B H 1.004592 0.303724 0.136927 0.076 Uiso 1 1 calc R U . . .
H67C H 1.130051 0.356828 0.169758 0.076 Uiso 1 1 calc R U . . .
N8 N 1.0635(10) 0.6113(13) 0.8076(7) 0.071(3) Uani 1 1 d . . . . .
C68 C 1.1088(9) 0.5636(11) 0.7723(7) 0.051(2) Uani 1 1 d . . . . .
C69 C 1.1671(10) 0.4997(13) 0.7285(7) 0.060(3) Uani 1 1 d . . . . .
H69A H 1.112220 0.451202 0.692286 0.089 Uiso 1 1 calc R U . . .
H69B H 1.224881 0.444008 0.757763 0.089 Uiso 1 1 calc R U . . .
H69C H 1.202909 0.561487 0.706353 0.089 Uiso 1 1 calc R U . . .


_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 2.4747(8) . ?
Pt1 P1 2.3312(16) . ?
Pt1 P2 2.2248(16) . ?
Pt1 C1 1.990(7) . ?
W1 N1 2.334(6) . ?
W1 N3 2.227(5) . ?
W1 N5 2.247(5) . ?
W1 C1 1.833(7) . ?
W1 C2 1.990(8) . ?
W1 C3 1.993(8) . ?
P1 C20 1.830(7) . ?
P1 C30 1.819(7) . ?
P1 C40 1.815(7) . ?
P2 C21 1.841(7) . ?
P2 C50 1.820(7) . ?
P2 C60 1.806(7) . ?
O1 C2 1.134(10) . ?
O2 C3 1.136(10) . ?
N1 N2 1.381(8) . ?
N1 C5 1.348(10) . ?
N2 C7 1.345(9) . ?
N2 B1 1.553(9) . ?
N3 N4 1.378(8) . ?
N3 C10 1.339(9) . ?
N4 C12 1.355(8) . ?
N4 B1 1.528(9) . ?
N5 N6 1.383(8) . ?
N5 C15 1.339(8) . ?
N6 C17 1.347(9) . ?
N6 B1 1.543(9) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.502(11) . ?
C5 C6 1.394(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.359(12) . ?
C7 C8 1.505(11) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C10 1.497(10) . ?
C10 C11 1.403(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.364(11) . ?
C12 C13 1.494(10) . ?
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 1.482(9) . ?
C15 C16 1.400(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(10) . ?
C17 C18 1.499(10) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.526(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C30 C31 1.398(10) . ?
C30 C35 1.385(11) . ?
C31 H31 0.9300 . ?
C31 C32 1.391(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.369(14) . ?
C33 H33 0.9300 . ?
C33 C34 1.390(12) . ?
C34 H34 0.9300 . ?
C34 C35 1.391(10) . ?
C35 H35 0.9300 . ?
C40 C41 1.402(9) . ?
C40 C45 1.403(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.385(10) . ?
C42 H42 0.9300 . ?
C42 C43 1.385(11) . ?
C43 H43 0.9300 . ?
C43 C44 1.383(12) . ?
C44 H44 0.9300 . ?
C44 C45 1.400(10) . ?
C45 H45 0.9300 . ?
C50 C51 1.402(11) . ?
C50 C55 1.386(10) . ?
C51 H51 0.9300 . ?
C51 C52 1.374(11) . ?
C52 H52 0.9300 . ?
C52 C53 1.400(14) . ?
C53 H53 0.9300 . ?
C53 C54 1.375(15) . ?
C54 H54 0.9300 . ?
C54 C55 1.389(11) . ?
C55 H55 0.9300 . ?
C60 C61 1.388(10) . ?
C60 C65 1.403(10) . ?
C61 H61 0.9300 . ?
C61 C62 1.394(10) . ?
C62 H62 0.9300 . ?
C62 C63 1.378(13) . ?
C63 H63 0.9300 . ?
C63 C64 1.388(13) . ?
C64 H64 0.9300 . ?
C64 C65 1.380(11) . ?
C65 H65 0.9300 . ?
B1 H1 1.15(3) . ?
N7 C66 1.151(13) . ?
C66 C67 1.435(13) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
N8 C68 1.131(17) . ?
C68 C69 1.441(17) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?

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 92.41(5) . . ?
P2 Pt1 Br1 177.66(5) . . ?
P2 Pt1 P1 85.44(6) . . ?
C1 Pt1 Br1 90.13(18) . . ?
C1 Pt1 P1 174.76(19) . . ?
C1 Pt1 P2 91.94(19) . . ?
N3 W1 N1 79.0(2) . . ?
N3 W1 N5 83.79(19) . . ?
N5 W1 N1 79.8(2) . . ?
C1 W1 N1 177.3(3) . . ?
C1 W1 N3 101.3(2) . . ?
C1 W1 N5 103.0(2) . . ?
C1 W1 C2 84.8(3) . . ?
C1 W1 C3 85.4(3) . . ?
C2 W1 N1 94.8(2) . . ?
C2 W1 N3 173.7(3) . . ?
C2 W1 N5 96.4(2) . . ?
C2 W1 C3 83.6(3) . . ?
C3 W1 N1 91.9(3) . . ?
C3 W1 N3 95.4(2) . . ?
C3 W1 N5 171.6(2) . . ?
C20 P1 Pt1 106.4(2) . . ?
C30 P1 Pt1 122.4(2) . . ?
C30 P1 C20 105.3(3) . . ?
C40 P1 Pt1 112.6(2) . . ?
C40 P1 C20 103.5(3) . . ?
C40 P1 C30 104.9(3) . . ?
C21 P2 Pt1 107.3(2) . . ?
C50 P2 Pt1 114.5(2) . . ?
C50 P2 C21 102.2(3) . . ?
C60 P2 Pt1 117.6(2) . . ?
C60 P2 C21 104.7(3) . . ?
C60 P2 C50 108.9(3) . . ?
N2 N1 W1 119.9(5) . . ?
C5 N1 W1 134.5(5) . . ?
C5 N1 N2 105.3(6) . . ?
N1 N2 B1 119.4(5) . . ?
C7 N2 N1 110.5(6) . . ?
C7 N2 B1 130.1(6) . . ?
N4 N3 W1 121.7(4) . . ?
C10 N3 W1 131.6(5) . . ?
C10 N3 N4 106.7(5) . . ?
N3 N4 B1 120.3(5) . . ?
C12 N4 N3 109.7(5) . . ?
C12 N4 B1 129.9(6) . . ?
N6 N5 W1 121.5(4) . . ?
C15 N5 W1 131.5(4) . . ?
C15 N5 N6 107.0(5) . . ?
N5 N6 B1 119.7(5) . . ?
C17 N6 N5 109.5(6) . . ?
C17 N6 B1 130.7(6) . . ?
W1 C1 Pt1 172.7(4) . . ?
O1 C2 W1 177.0(7) . . ?
O2 C3 W1 177.1(7) . . ?
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 121.9(7) . . ?
N1 C5 C6 109.9(7) . . ?
C6 C5 C4 128.2(7) . . ?
C5 C6 H6 126.7 . . ?
C7 C6 C5 106.5(7) . . ?
C7 C6 H6 126.7 . . ?
N2 C7 C6 107.8(7) . . ?
N2 C7 C8 122.4(7) . . ?
C6 C7 C8 129.7(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
N3 C10 C9 122.4(6) . . ?
N3 C10 C11 109.3(7) . . ?
C11 C10 C9 128.3(6) . . ?
C10 C11 H11 126.7 . . ?
C12 C11 C10 106.6(6) . . ?
C12 C11 H11 126.7 . . ?
N4 C12 C11 107.8(6) . . ?
N4 C12 C13 122.7(7) . . ?
C11 C12 C13 129.4(7) . . ?
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(6) . . ?
N5 C15 C16 109.4(6) . . ?
C16 C15 C14 127.9(6) . . ?
C15 C16 H16 126.9 . . ?
C17 C16 C15 106.1(6) . . ?
C17 C16 H16 126.9 . . ?
N6 C17 C16 108.0(6) . . ?
N6 C17 C18 122.0(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 . . ?
P1 C20 H20A 110.2 . . ?
P1 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
C21 C20 P1 107.7(5) . . ?
C21 C20 H20A 110.2 . . ?
C21 C20 H20B 110.2 . . ?
P2 C21 H21A 110.1 . . ?
P2 C21 H21B 110.1 . . ?
C20 C21 P2 107.8(5) . . ?
C20 C21 H21A 110.1 . . ?
C20 C21 H21B 110.1 . . ?
H21A C21 H21B 108.5 . . ?
C31 C30 P1 122.2(6) . . ?
C35 C30 P1 118.5(5) . . ?
C35 C30 C31 119.2(6) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(8) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.3(7) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.4(7) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.5(8) . . ?
C35 C34 H34 120.2 . . ?
C30 C35 C34 120.6(7) . . ?
C30 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C41 C40 P1 120.8(5) . . ?
C41 C40 C45 118.8(6) . . ?
C45 C40 P1 120.3(5) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(7) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.4(7) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.8(7) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.5(7) . . ?
C45 C44 H44 119.7 . . ?
C40 C45 H45 120.1 . . ?
C44 C45 C40 119.8(7) . . ?
C44 C45 H45 120.1 . . ?
C51 C50 P2 121.0(6) . . ?
C55 C50 P2 118.7(6) . . ?
C55 C50 C51 120.1(7) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.7(8) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.2(9) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.9(8) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.5(8) . . ?
C55 C54 H54 119.8 . . ?
C50 C55 C54 119.7(8) . . ?
C50 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C61 C60 P2 123.3(5) . . ?
C61 C60 C65 119.5(6) . . ?
C65 C60 P2 117.2(5) . . ?
C60 C61 H61 120.1 . . ?
C60 C61 C62 119.8(7) . . ?
C62 C61 H61 120.1 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.1(8) . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 119.7 . . ?
C62 C63 C64 120.6(7) . . ?
C64 C63 H63 119.7 . . ?
C63 C64 H64 120.2 . . ?
C65 C64 C63 119.6(7) . . ?
C65 C64 H64 120.2 . . ?
C60 C65 H65 119.8 . . ?
C64 C65 C60 120.4(7) . . ?
C64 C65 H65 119.8 . . ?
N2 B1 H1 109(5) . . ?
N4 B1 N2 111.0(5) . . ?
N4 B1 N6 109.3(5) . . ?
N4 B1 H1 115(4) . . ?
N6 B1 N2 107.8(5) . . ?
N6 B1 H1 105(5) . . ?
N7 C66 C67 179.3(12) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N8 C68 C69 178.4(15) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?

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 C20 C21 -39.0(5) . . . . ?
Pt1 P1 C30 C31 -101.0(6) . . . . ?
Pt1 P1 C30 C35 75.8(5) . . . . ?
Pt1 P1 C40 C41 171.4(5) . . . . ?
Pt1 P1 C40 C45 -4.8(6) . . . . ?
Pt1 P2 C21 C20 -46.5(5) . . . . ?
Pt1 P2 C50 C51 -177.5(5) . . . . ?
Pt1 P2 C50 C55 7.9(7) . . . . ?
Pt1 P2 C60 C61 110.0(6) . . . . ?
Pt1 P2 C60 C65 -67.4(6) . . . . ?
W1 N1 N2 C7 -173.0(4) . . . . ?
W1 N1 N2 B1 5.5(7) . . . . ?
W1 N1 C5 C4 -6.6(11) . . . . ?
W1 N1 C5 C6 172.4(5) . . . . ?
W1 N3 N4 C12 175.5(4) . . . . ?
W1 N3 N4 B1 -7.1(8) . . . . ?
W1 N3 C10 C9 3.5(11) . . . . ?
W1 N3 C10 C11 -176.1(5) . . . . ?
W1 N5 N6 C17 -178.2(4) . . . . ?
W1 N5 N6 B1 5.3(7) . . . . ?
W1 N5 C15 C14 -2.1(10) . . . . ?
W1 N5 C15 C16 178.2(5) . . . . ?
P1 C20 C21 P2 54.5(5) . . . . ?
P1 C30 C31 C32 178.2(6) . . . . ?
P1 C30 C35 C34 -178.2(6) . . . . ?
P1 C40 C41 C42 -175.9(6) . . . . ?
P1 C40 C45 C44 176.6(6) . . . . ?
P2 C50 C51 C52 -176.1(6) . . . . ?
P2 C50 C55 C54 174.3(6) . . . . ?
P2 C60 C61 C62 -177.8(6) . . . . ?
P2 C60 C65 C64 177.1(6) . . . . ?
N1 N2 C7 C6 -1.1(8) . . . . ?
N1 N2 C7 C8 177.1(6) . . . . ?
N1 N2 B1 N4 55.0(7) . . . . ?
N1 N2 B1 N6 -64.7(7) . . . . ?
N1 C5 C6 C7 -0.8(9) . . . . ?
N2 N1 C5 C4 -178.9(7) . . . . ?
N2 N1 C5 C6 0.1(8) . . . . ?
N3 N4 C12 C11 1.9(8) . . . . ?
N3 N4 C12 C13 -174.8(7) . . . . ?
N3 N4 B1 N2 -55.8(8) . . . . ?
N3 N4 B1 N6 63.0(7) . . . . ?
N3 C10 C11 C12 1.0(9) . . . . ?
N4 N3 C10 C9 179.8(6) . . . . ?
N4 N3 C10 C11 0.2(8) . . . . ?
N5 N6 C17 C16 -0.7(8) . . . . ?
N5 N6 C17 C18 179.3(6) . . . . ?
N5 N6 B1 N2 59.3(7) . . . . ?
N5 N6 B1 N4 -61.5(7) . . . . ?
N5 C15 C16 C17 0.5(8) . . . . ?
N6 N5 C15 C14 178.6(6) . . . . ?
N6 N5 C15 C16 -1.0(7) . . . . ?
C4 C5 C6 C7 178.1(7) . . . . ?
C5 N1 N2 C7 0.6(7) . . . . ?
C5 N1 N2 B1 179.2(6) . . . . ?
C5 C6 C7 N2 1.1(8) . . . . ?
C5 C6 C7 C8 -176.9(8) . . . . ?
C7 N2 B1 N4 -126.7(7) . . . . ?
C7 N2 B1 N6 113.6(7) . . . . ?
C9 C10 C11 C12 -178.7(7) . . . . ?
C10 N3 N4 C12 -1.3(7) . . . . ?
C10 N3 N4 B1 176.1(6) . . . . ?
C10 C11 C12 N4 -1.7(8) . . . . ?
C10 C11 C12 C13 174.6(8) . . . . ?
C12 N4 B1 N2 121.0(7) . . . . ?
C12 N4 B1 N6 -120.2(7) . . . . ?
C14 C15 C16 C17 -179.1(7) . . . . ?
C15 N5 N6 C17 1.1(7) . . . . ?
C15 N5 N6 B1 -175.4(6) . . . . ?
C15 C16 C17 N6 0.1(8) . . . . ?
C15 C16 C17 C18 -180.0(7) . . . . ?
C17 N6 B1 N2 -116.3(7) . . . . ?
C17 N6 B1 N4 122.9(7) . . . . ?
C20 P1 C30 C31 20.4(6) . . . . ?
C20 P1 C30 C35 -162.8(5) . . . . ?
C20 P1 C40 C41 56.9(6) . . . . ?
C20 P1 C40 C45 -119.2(6) . . . . ?
C21 P2 C50 C51 66.9(6) . . . . ?
C21 P2 C50 C55 -107.8(6) . . . . ?
C21 P2 C60 C61 -131.1(6) . . . . ?
C21 P2 C60 C65 51.6(6) . . . . ?
C30 P1 C20 C21 -170.3(4) . . . . ?
C30 P1 C40 C41 -53.3(7) . . . . ?
C30 P1 C40 C45 130.6(6) . . . . ?
C30 C31 C32 C33 0.2(12) . . . . ?
C31 C30 C35 C34 -1.3(10) . . . . ?
C31 C32 C33 C34 -2.0(12) . . . . ?
C32 C33 C34 C35 2.1(12) . . . . ?
C33 C34 C35 C30 -0.4(11) . . . . ?
C35 C30 C31 C32 1.4(11) . . . . ?
C40 P1 C20 C21 79.9(5) . . . . ?
C40 P1 C30 C31 129.2(6) . . . . ?
C40 P1 C30 C35 -54.0(6) . . . . ?
C40 C41 C42 C43 -0.8(11) . . . . ?
C41 C40 C45 C44 0.4(11) . . . . ?
C41 C42 C43 C44 0.7(11) . . . . ?
C42 C43 C44 C45 0.0(12) . . . . ?
C43 C44 C45 C40 -0.5(12) . . . . ?
C45 C40 C41 C42 0.3(11) . . . . ?
C50 P2 C21 C20 74.2(5) . . . . ?
C50 P2 C60 C61 -22.4(7) . . . . ?
C50 P2 C60 C65 160.3(6) . . . . ?
C50 C51 C52 C53 2.2(12) . . . . ?
C51 C50 C55 C54 -0.4(11) . . . . ?
C51 C52 C53 C54 -0.9(13) . . . . ?
C52 C53 C54 C55 -1.1(13) . . . . ?
C53 C54 C55 C50 1.8(13) . . . . ?
C55 C50 C51 C52 -1.5(11) . . . . ?
C60 P2 C21 C20 -172.2(5) . . . . ?
C60 P2 C50 C51 -43.5(7) . . . . ?
C60 P2 C50 C55 141.8(6) . . . . ?
C60 C61 C62 C63 0.2(12) . . . . ?
C61 C60 C65 C64 -0.4(11) . . . . ?
C61 C62 C63 C64 1.2(13) . . . . ?
C62 C63 C64 C65 -2.1(13) . . . . ?
C63 C64 C65 C60 1.7(12) . . . . ?
C65 C60 C61 C62 -0.6(11) . . . . ?
B1 N2 C7 C6 -179.5(6) . . . . ?
B1 N2 C7 C8 -1.3(11) . . . . ?
B1 N4 C12 C11 -175.2(7) . . . . ?
B1 N4 C12 C13 8.2(12) . . . . ?
B1 N6 C17 C16 175.2(6) . . . . ?
B1 N6 C17 C18 -4.7(11) . . . . ?


_ins_header                      
;
TITL LB008_2_scale in P2(1) 
REM P2(1) (#4 in standard setting)
CELL 1.54184  12.189082  10.528521  19.679215  90.0000 108.0114  90.0000
ZERR    2.00   0.000068   0.000051   0.000133   0.0000   0.0007   0.0000
LATT -1
SYMM -x, y+1/2,-z 
SFAC C H B N O P Br W Pt
UNIT 192.00 208.00 4.00 32.00 8.00 8.00 4.00 4.00 4.00
TREF
HKLF 4
END
;
_olex2_submission_original_sample_id LB008
_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 1.590
_oxdiff_exptl_absorpt_empirical_full_min 0.723
_chemical_properties_physical    
Air-sensitive,Heat-sensitive,Oxygen-sensitive,Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_[10a]+
_database_code_depnum_ccdc_archive 'CCDC 1997715'
loop_
_audit_author_name
_audit_author_address
'Anthony Hill'
;Australian national University
Australia
;
_audit_update_record             
;
2020-04-18 deposited with the CCDC.	2020-05-29 downloaded from the CCDC.
;
_audit_creation_date             2020-04-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H45 B N8 O2 P Pt W, 2(C H Cl3), F6 P'
_chemical_formula_sum            'C48 H47 B Cl6 F6 N8 O2 P2 Pt W'
_chemical_formula_weight         1546.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         C45H44BO2Cl6F6N8P2Pt1W1
_chemical_oxdiff_usercomment     'Vap. diff. CDCl3/Hex, -20 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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                   9.5287(2)
_cell_length_b                   16.3575(4)
_cell_length_c                   18.2918(2)
_cell_angle_alpha                84.892(2)
_cell_angle_beta                 78.583(2)
_cell_angle_gamma                85.769(2)
_cell_volume                     2778.94(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8793
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.3100
_cell_measurement_theta_min      4.7450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.182
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_correction_T_min  0.199
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
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 orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1500
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -12 0.0134
0 0 12 0.0233
-6 3 0 0.0420
6 -3 1 0.1187
0 10 -1 0.0442
0 -11 1 0.0055
1 -1 -11 0.0405
-1 1 11 0.0202

_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.036
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
-0.1510 -0.5374 -11.6881 0.0637 0.2582 -0.9640
0.4037 0.4134 11.7569 -0.0733 -0.2987 0.9515
-5.7552 2.8879 -0.3472 0.2138 0.8976 0.3855
5.8045 -2.8673 1.2128 -0.2200 -0.9226 -0.3169
0.3117 10.4370 -1.1285 0.9956 0.0792 -0.0509
-0.2532 -10.5040 0.6809 -0.9968 -0.0794 0.0092
1.4185 -0.9113 -10.7843 0.0362 0.0008 -0.9993
-1.4084 1.3897 10.7645 0.0090 0.0028 1.0000

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18617
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.935
_diffrn_reflns_theta_min         3.811
_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 0.994
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  27.00   1.00    1.19    --  -37.05   0.00  30.00  100
  2  ω     28.00  90.00   1.00    1.19    --   37.05-125.00 150.00   62
  3  ω    -13.00  54.00   1.00    1.19    --   37.05 -57.00   0.00   67
  4  ω     28.00  66.00   1.00    1.19    --   37.05 -19.00  60.00   38
  5  ω    -25.00  18.00   1.00    1.19    --   37.05 -19.00  60.00   43
  6  ω      7.00  70.00   1.00    1.19    --   37.05 -99.00 -30.00   63
  7  ω      9.00 108.00   1.00    1.19    --   37.05  19.00 -90.00   99
  8  ω     35.00  76.00   1.00    1.19    --   37.05-125.00 -90.00   41
  9  ω     44.00 109.00   1.00    4.76    --  111.00-111.00 -90.00   65
 10  ω     41.00 109.00   1.00    4.76    --  111.00-111.00  30.00   68
 11  ω     97.00 178.00   1.00    4.76    --  111.00  25.00  90.00   81
 12  ω     47.00 109.00   1.00    4.76    --  111.00-111.00 -30.00   62
 13  ω     43.00 128.00   1.00    4.76    --  111.00 -38.00  30.00   85
 14  ω     43.00 128.00   1.00    4.76    --  111.00 -50.00-120.00   85
 15  ω     42.00 114.00   1.00    4.76    --  111.00 -38.00 120.00   72
 16  ω    132.00 174.00   1.00    4.76    --  111.00  77.00  30.00   42
 17  ω     42.00  96.00   1.00    4.76    --  111.00 -38.00 -30.00   54
 18  ω     49.00  99.00   1.00    4.76    --  111.00 -92.00-180.00   50
 19  ω     52.00 132.00   1.00    4.76    --  111.00 -77.00  30.00   80
 20  ω     81.00 109.00   1.00    4.76    --  111.00-111.00 150.00   28
 21  ω     63.00 178.00   1.00    4.76    --  111.00   0.00-150.00  115
;
_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      0.0106110000
_diffrn_orient_matrix_UB_12      0.0939995000
_diffrn_orient_matrix_UB_13      -0.0099073000
_diffrn_orient_matrix_UB_21      -0.1497857000
_diffrn_orient_matrix_UB_22      0.0098309000
_diffrn_orient_matrix_UB_23      -0.0206071000
_diffrn_orient_matrix_UB_31      -0.0689000000
_diffrn_orient_matrix_UB_32      0.0061680000
_diffrn_orient_matrix_UB_33      0.0830828000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                9217
_reflns_number_total             10934
_reflns_odcompleteness_completeness 99.34
_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 1.171.40.36a (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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.427
_refine_diff_density_min         -2.374
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         10934
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.042
_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)+(0.0663P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1252
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B1-H1
 1.15 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C60(H60), C61(H61)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C16(H16), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26),
 C27(H27), C28(H28), C29(H29), 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)
3.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)
;
_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 0.68995(2) 0.72728(2) 0.74751(2) 0.02420(8) Uani 1 1 d . . . . .
W1 W 1.04622(3) 0.79498(2) 0.64276(2) 0.02390(8) Uani 1 1 d . . . . .
P1 P 0.68736(15) 0.78917(10) 0.85181(7) 0.0262(3) Uani 1 1 d . . . . .
O1 O 1.1833(5) 0.7212(4) 0.7783(3) 0.0416(11) Uani 1 1 d . . . . .
O2 O 1.0586(5) 0.9643(3) 0.7083(3) 0.0402(11) Uani 1 1 d . . . . .
N1 N 1.2716(5) 0.8171(4) 0.5699(3) 0.0327(11) Uani 1 1 d . . . . .
N2 N 1.2909(5) 0.8054(4) 0.4953(3) 0.0317(11) Uani 1 1 d . . . . .
N3 N 0.9816(5) 0.8505(3) 0.5389(3) 0.0273(10) Uani 1 1 d . . . . .
N4 N 1.0410(6) 0.8213(3) 0.4705(3) 0.0296(10) Uani 1 1 d . . . . .
N5 N 1.0836(5) 0.6801(3) 0.5833(3) 0.0275(10) Uani 1 1 d . . . . .
N6 N 1.1452(6) 0.6813(3) 0.5085(3) 0.0327(11) Uani 1 1 d . . . . .
N7 N 0.5235(5) 0.6443(3) 0.7888(3) 0.0280(10) Uani 1 1 d . . . . .
N8 N 0.6558(6) 0.6807(3) 0.6493(3) 0.0302(10) Uani 1 1 d . . . . .
C1 C 0.8692(6) 0.7765(4) 0.6983(3) 0.0278(11) Uani 1 1 d . . . . .
C2 C 1.1317(6) 0.7470(4) 0.7278(3) 0.0325(13) Uani 1 1 d . . . . .
C3 C 1.0500(6) 0.9037(4) 0.6847(3) 0.0277(11) Uani 1 1 d . . . . .
C4 C 1.4027(7) 0.8776(5) 0.6555(4) 0.0413(15) Uani 1 1 d . . . . .
H4A H 1.328987 0.854285 0.693532 0.062 Uiso 1 1 calc R U . . .
H4B H 1.396057 0.936349 0.656813 0.062 Uiso 1 1 calc R U . . .
H4C H 1.494947 0.856318 0.664304 0.062 Uiso 1 1 calc R U . . .
C5 C 1.3838(6) 0.8556(4) 0.5800(4) 0.0353(14) Uani 1 1 d . . . . .
C6 C 1.4760(7) 0.8720(5) 0.5111(4) 0.0432(16) Uani 1 1 d . . . . .
H6 H 1.560701 0.899252 0.502148 0.052 Uiso 1 1 calc R U . . .
C7 C 1.4140(7) 0.8393(4) 0.4599(4) 0.0351(13) Uani 1 1 d . . . . .
C8 C 1.4654(9) 0.8405(6) 0.3757(4) 0.056(2) Uani 1 1 d . . . . .
H8A H 1.560668 0.859523 0.362689 0.084 Uiso 1 1 calc R U . . .
H8B H 1.402136 0.876664 0.351189 0.084 Uiso 1 1 calc R U . . .
H8C H 1.465688 0.785964 0.360044 0.084 Uiso 1 1 calc R U . . .
C9 C 0.7920(7) 0.9551(4) 0.5867(4) 0.0379(14) Uani 1 1 d . . . . .
H9A H 0.757446 0.917866 0.629017 0.057 Uiso 1 1 calc R U . . .
H9B H 0.712044 0.983597 0.569000 0.057 Uiso 1 1 calc R U . . .
H9C H 0.849739 0.994083 0.601283 0.057 Uiso 1 1 calc R U . . .
C10 C 0.8794(6) 0.9082(4) 0.5264(3) 0.0309(12) Uani 1 1 d . . . . .
C11 C 0.8734(7) 0.9154(4) 0.4501(4) 0.0351(13) Uani 1 1 d . . . . .
H11 H 0.812325 0.950699 0.426393 0.042 Uiso 1 1 calc R U . . .
C12 C 0.9761(7) 0.8596(4) 0.4176(3) 0.0314(12) Uani 1 1 d . . . . .
C13 C 1.0180(9) 0.8413(5) 0.3366(4) 0.0462(17) Uani 1 1 d . . . . .
H13A H 1.114450 0.856503 0.317223 0.069 Uiso 1 1 calc R U . . .
H13B H 0.954112 0.872076 0.308426 0.069 Uiso 1 1 calc R U . . .
H13C H 1.012021 0.783591 0.332463 0.069 Uiso 1 1 calc R U . . .
C14 C 0.9999(8) 0.5752(4) 0.6860(4) 0.0377(14) Uani 1 1 d . . . . .
H14A H 1.058678 0.590574 0.718942 0.056 Uiso 1 1 calc R U . . .
H14B H 0.992705 0.516649 0.691387 0.056 Uiso 1 1 calc R U . . .
H14C H 0.905900 0.601730 0.698457 0.056 Uiso 1 1 calc R U . . .
C15 C 1.0657(7) 0.6010(4) 0.6071(4) 0.0345(13) Uani 1 1 d . . . . .
C16 C 1.1160(8) 0.5512(4) 0.5500(4) 0.0389(14) Uani 1 1 d . . . . .
H16 H 1.116040 0.494141 0.552223 0.047 Uiso 1 1 calc R U . . .
C17 C 1.1671(7) 0.6042(4) 0.4876(4) 0.0360(14) Uani 1 1 d . . . . .
C18 C 1.2316(9) 0.5838(5) 0.4094(4) 0.0472(18) Uani 1 1 d . . . . .
H18A H 1.173433 0.609642 0.375667 0.071 Uiso 1 1 calc R U . . .
H18B H 1.236289 0.525280 0.406662 0.071 Uiso 1 1 calc R U . . .
H18C H 1.326560 0.603312 0.395743 0.071 Uiso 1 1 calc R U . . .
C20 C 0.4761(7) 0.6195(4) 0.8615(4) 0.0364(14) Uani 1 1 d . . . . .
H20 H 0.511690 0.642826 0.898100 0.044 Uiso 1 1 calc R U . . .
C21 C 0.3775(8) 0.5613(5) 0.8826(4) 0.0466(17) Uani 1 1 d . . . . .
H21 H 0.345589 0.545838 0.932943 0.056 Uiso 1 1 calc R U . . .
C22 C 0.3259(8) 0.5259(5) 0.8288(5) 0.0495(18) Uani 1 1 d . . . . .
H22 H 0.257057 0.487078 0.842583 0.059 Uiso 1 1 calc R U . . .
C23 C 0.3766(8) 0.5482(5) 0.7537(4) 0.0419(15) Uani 1 1 d . . . . .
H23 H 0.344406 0.523502 0.716739 0.050 Uiso 1 1 calc R U . . .
C24 C 0.4760(7) 0.6078(4) 0.7349(4) 0.0320(12) Uani 1 1 d . . . . .
C25 C 0.5411(6) 0.6340(4) 0.6572(4) 0.0311(12) Uani 1 1 d . . . . .
C26 C 0.4915(8) 0.6120(5) 0.5964(4) 0.0440(16) Uani 1 1 d . . . . .
H26 H 0.410843 0.581422 0.602898 0.053 Uiso 1 1 calc R U . . .
C27 C 0.5643(9) 0.6363(6) 0.5250(4) 0.0485(18) Uani 1 1 d . . . . .
H27 H 0.532707 0.621874 0.483147 0.058 Uiso 1 1 calc R U . . .
C28 C 0.6840(9) 0.6820(5) 0.5163(4) 0.0443(16) Uani 1 1 d . . . . .
H28 H 0.734905 0.697913 0.468939 0.053 Uiso 1 1 calc R U . . .
C29 C 0.7259(7) 0.7033(5) 0.5799(4) 0.0363(14) Uani 1 1 d . . . . .
H29 H 0.805551 0.734478 0.574474 0.044 Uiso 1 1 calc R U . . .
C30 C 0.5080(6) 0.8275(4) 0.8960(3) 0.0333(13) Uani 1 1 d . . . . .
C31 C 0.3860(7) 0.8106(5) 0.8707(3) 0.0356(13) Uani 1 1 d . . . . .
H31 H 0.394269 0.780225 0.829301 0.043 Uiso 1 1 calc R U . . .
C32 C 0.2519(7) 0.8390(6) 0.9070(4) 0.0455(17) Uani 1 1 d . . . . .
H32 H 0.170268 0.828219 0.889678 0.055 Uiso 1 1 calc R U . . .
C33 C 0.2396(8) 0.8833(5) 0.9689(4) 0.0441(16) Uani 1 1 d . . . . .
H33 H 0.149088 0.900268 0.994257 0.053 Uiso 1 1 calc R U . . .
C34 C 0.3603(8) 0.9029(5) 0.9937(4) 0.0413(15) Uani 1 1 d . . . . .
H34 H 0.351270 0.934647 1.034311 0.050 Uiso 1 1 calc R U . . .
C35 C 0.4943(7) 0.8748(5) 0.9577(3) 0.0362(14) Uani 1 1 d . . . . .
H35 H 0.575719 0.887195 0.974425 0.043 Uiso 1 1 calc R U . . .
C40 C 0.7779(6) 0.8844(4) 0.8444(3) 0.0304(12) Uani 1 1 d . . . . .
C41 C 0.8851(7) 0.8952(5) 0.8829(3) 0.0366(14) Uani 1 1 d . . . . .
H41 H 0.923494 0.850699 0.909238 0.044 Uiso 1 1 calc R U . . .
C42 C 0.9356(8) 0.9735(5) 0.8820(4) 0.0381(14) Uani 1 1 d . . . . .
H42 H 1.008501 0.980921 0.907498 0.046 Uiso 1 1 calc R U . . .
C43 C 0.8778(8) 1.0398(5) 0.8435(4) 0.0435(17) Uani 1 1 d . . . . .
H43 H 0.910964 1.091765 0.843896 0.052 Uiso 1 1 calc R U . . .
C44 C 0.7719(8) 1.0295(5) 0.8046(4) 0.0417(15) Uani 1 1 d . . . . .
H44 H 0.733514 1.074442 0.778713 0.050 Uiso 1 1 calc R U . . .
C45 C 0.7216(7) 0.9513(4) 0.8041(4) 0.0367(14) Uani 1 1 d . . . . .
H45 H 0.651042 0.943898 0.777061 0.044 Uiso 1 1 calc R U . . .
C50 C 0.7587(6) 0.7216(4) 0.9205(3) 0.0313(12) Uani 1 1 d . . . . .
C51 C 0.8888(8) 0.6784(5) 0.8977(4) 0.0468(18) Uani 1 1 d . . . . .
H51 H 0.932000 0.681760 0.847322 0.056 Uiso 1 1 calc R U . . .
C52 C 0.9545(8) 0.6306(6) 0.9483(5) 0.054(2) Uani 1 1 d . . . . .
H52 H 1.043642 0.604206 0.931972 0.065 Uiso 1 1 calc R U . . .
C53 C 0.8905(9) 0.6211(6) 1.0231(5) 0.053(2) Uani 1 1 d . . . . .
H53 H 0.935266 0.588684 1.057175 0.064 Uiso 1 1 calc R U . . .
C54 C 0.7567(10) 0.6616(5) 1.0462(4) 0.0494(18) Uani 1 1 d . . . . .
H54 H 0.710630 0.655120 1.095968 0.059 Uiso 1 1 calc R U . . .
C55 C 0.6933(8) 0.7106(5) 0.9961(4) 0.0392(15) Uani 1 1 d . . . . .
H55 H 0.604534 0.737254 1.012485 0.047 Uiso 1 1 calc R U . . .
B1 B 1.1783(8) 0.7651(5) 0.4633(4) 0.0340(15) Uani 1 1 d D . . . .
H1 H 1.219(8) 0.753(5) 0.4016(17) 0.041 Uiso 1 1 d D U . . .
Cl1 Cl -0.2175(3) 0.4739(2) 0.8795(2) 0.0908(9) Uani 1 1 d . . . . .
Cl2 Cl -0.3612(4) 0.3714(3) 0.79964(18) 0.1049(13) Uani 1 1 d . . . . .
Cl3 Cl -0.2451(4) 0.3027(3) 0.9264(2) 0.1044(12) Uani 1 1 d . . . . .
C60 C -0.2221(10) 0.3751(7) 0.8495(6) 0.065(3) Uani 1 1 d . . . . .
H60 H -0.130565 0.361739 0.816535 0.078 Uiso 1 1 calc R U . . .
Cl4 Cl 0.4643(2) 0.16264(18) 0.84305(13) 0.0633(6) Uani 1 1 d . . . . .
Cl5 Cl 0.3130(4) 0.03928(18) 0.79144(14) 0.0859(10) Uani 1 1 d . . . . .
Cl6 Cl 0.1844(3) 0.12041(18) 0.92383(13) 0.0724(7) Uani 1 1 d . . . . .
C61 C 0.2961(9) 0.1306(5) 0.8351(4) 0.0457(16) Uani 1 1 d . . . . .
H61 H 0.251698 0.173144 0.804336 0.055 Uiso 1 1 calc R U . . .
P2 P 0.1879(2) 0.34343(12) 0.71962(10) 0.0397(4) Uani 1 1 d . . . . .
F1 F 0.3216(5) 0.3277(4) 0.7605(3) 0.0603(13) Uani 1 1 d . . . . .
F2 F 0.0521(6) 0.3595(3) 0.6805(3) 0.0607(13) Uani 1 1 d . . . . .
F3 F 0.1004(5) 0.2783(3) 0.7792(3) 0.0546(11) Uani 1 1 d . . . . .
F4 F 0.1255(6) 0.4144(3) 0.7743(3) 0.0593(13) Uani 1 1 d . . . . .
F5 F 0.2733(7) 0.4082(4) 0.6611(3) 0.0628(14) Uani 1 1 d . . . . .
F6 F 0.2481(6) 0.2714(3) 0.6672(3) 0.0581(12) Uani 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 P1 2.2330(14) . ?
Pt1 N7 2.142(5) . ?
Pt1 N8 2.104(5) . ?
Pt1 C1 1.960(6) . ?
W1 N1 2.327(5) . ?
W1 N3 2.211(5) . ?
W1 N5 2.225(5) . ?
W1 C1 1.819(5) . ?
W1 C2 1.972(7) . ?
W1 C3 2.005(6) . ?
P1 C30 1.831(6) . ?
P1 C40 1.817(7) . ?
P1 C50 1.801(7) . ?
O1 C2 1.163(8) . ?
O2 C3 1.130(8) . ?
N1 N2 1.371(7) . ?
N1 C5 1.331(9) . ?
N2 C7 1.355(8) . ?
N2 B1 1.533(10) . ?
N3 N4 1.378(7) . ?
N3 C10 1.344(8) . ?
N4 C12 1.335(9) . ?
N4 B1 1.533(9) . ?
N5 N6 1.376(7) . ?
N5 C15 1.340(9) . ?
N6 C17 1.340(8) . ?
N6 B1 1.556(9) . ?
N7 C20 1.352(8) . ?
N7 C24 1.361(8) . ?
N8 C25 1.357(8) . ?
N8 C29 1.346(8) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.505(9) . ?
C5 C6 1.404(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.366(10) . ?
C7 C8 1.520(9) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C10 1.480(9) . ?
C10 C11 1.404(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.370(9) . ?
C12 C13 1.508(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C15 1.492(9) . ?
C15 C16 1.372(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.399(10) . ?
C17 C18 1.498(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C21 1.364(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.371(12) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(9) . ?
C24 C25 1.474(8) . ?
C25 C26 1.377(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.391(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(12) . ?
C28 H28 0.9300 . ?
C28 C29 1.382(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.387(9) . ?
C30 C35 1.404(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.378(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.386(11) . ?
C34 H34 0.9300 . ?
C34 C35 1.382(9) . ?
C35 H35 0.9300 . ?
C40 C41 1.380(9) . ?
C40 C45 1.398(10) . ?
C41 H41 0.9300 . ?
C41 C42 1.399(10) . ?
C42 H42 0.9300 . ?
C42 C43 1.380(11) . ?
C43 H43 0.9300 . ?
C43 C44 1.373(11) . ?
C44 H44 0.9300 . ?
C44 C45 1.401(10) . ?
C45 H45 0.9300 . ?
C50 C51 1.389(9) . ?
C50 C55 1.400(8) . ?
C51 H51 0.9300 . ?
C51 C52 1.374(11) . ?
C52 H52 0.9300 . ?
C52 C53 1.384(11) . ?
C53 H53 0.9300 . ?
C53 C54 1.397(12) . ?
C54 H54 0.9300 . ?
C54 C55 1.366(11) . ?
C55 H55 0.9300 . ?
B1 H1 1.15(2) . ?
Cl1 C60 1.758(12) . ?
Cl2 C60 1.759(11) . ?
Cl3 C60 1.745(11) . ?
C60 H60 0.9800 . ?
Cl4 C61 1.759(8) . ?
Cl5 C61 1.738(8) . ?
Cl6 C61 1.758(8) . ?
C61 H61 0.9800 . ?
P2 F1 1.595(5) . ?
P2 F2 1.593(5) . ?
P2 F3 1.607(5) . ?
P2 F4 1.603(5) . ?
P2 F5 1.584(5) . ?
P2 F6 1.587(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
N7 Pt1 P1 99.33(14) . . ?
N8 Pt1 P1 169.49(15) . . ?
N8 Pt1 N7 77.2(2) . . ?
C1 Pt1 P1 91.49(17) . . ?
C1 Pt1 N7 164.5(2) . . ?
C1 Pt1 N8 93.9(2) . . ?
N3 W1 N1 80.48(19) . . ?
N3 W1 N5 84.42(19) . . ?
N5 W1 N1 80.26(19) . . ?
C1 W1 N1 178.9(2) . . ?
C1 W1 N3 98.9(2) . . ?
C1 W1 N5 98.8(2) . . ?
C1 W1 C2 89.1(2) . . ?
C1 W1 C3 92.4(2) . . ?
C2 W1 N1 91.5(2) . . ?
C2 W1 N3 172.0(2) . . ?
C2 W1 N5 94.1(2) . . ?
C2 W1 C3 86.2(3) . . ?
C3 W1 N1 88.6(2) . . ?
C3 W1 N3 93.7(2) . . ?
C3 W1 N5 168.9(2) . . ?
C30 P1 Pt1 113.3(2) . . ?
C40 P1 Pt1 118.50(18) . . ?
C40 P1 C30 98.2(3) . . ?
C50 P1 Pt1 111.8(2) . . ?
C50 P1 C30 107.5(3) . . ?
C50 P1 C40 106.2(3) . . ?
N2 N1 W1 117.4(4) . . ?
C5 N1 W1 133.6(4) . . ?
C5 N1 N2 107.4(5) . . ?
N1 N2 B1 121.4(5) . . ?
C7 N2 N1 108.4(5) . . ?
C7 N2 B1 130.1(5) . . ?
N4 N3 W1 121.1(4) . . ?
C10 N3 W1 132.3(4) . . ?
C10 N3 N4 106.4(5) . . ?
N3 N4 B1 119.2(5) . . ?
C12 N4 N3 109.8(5) . . ?
C12 N4 B1 130.1(5) . . ?
N6 N5 W1 121.1(4) . . ?
C15 N5 W1 132.3(4) . . ?
C15 N5 N6 106.5(5) . . ?
N5 N6 B1 119.5(5) . . ?
C17 N6 N5 109.6(6) . . ?
C17 N6 B1 130.9(5) . . ?
C20 N7 Pt1 125.7(4) . . ?
C20 N7 C24 119.1(5) . . ?
C24 N7 Pt1 114.7(4) . . ?
C25 N8 Pt1 116.0(4) . . ?
C29 N8 Pt1 124.6(5) . . ?
C29 N8 C25 118.7(6) . . ?
W1 C1 Pt1 164.5(4) . . ?
O1 C2 W1 177.8(6) . . ?
O2 C3 W1 176.9(6) . . ?
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 123.0(6) . . ?
N1 C5 C6 109.9(6) . . ?
C6 C5 C4 127.1(6) . . ?
C5 C6 H6 127.5 . . ?
C7 C6 C5 105.0(6) . . ?
C7 C6 H6 127.5 . . ?
N2 C7 C6 109.3(6) . . ?
N2 C7 C8 122.5(6) . . ?
C6 C7 C8 128.2(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
N3 C10 C9 122.6(6) . . ?
N3 C10 C11 109.3(6) . . ?
C11 C10 C9 128.0(6) . . ?
C10 C11 H11 127.1 . . ?
C12 C11 C10 105.7(6) . . ?
C12 C11 H11 127.1 . . ?
N4 C12 C11 108.7(6) . . ?
N4 C12 C13 122.4(6) . . ?
C11 C12 C13 128.9(7) . . ?
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 122.1(6) . . ?
N5 C15 C16 110.6(6) . . ?
C16 C15 C14 127.3(6) . . ?
C15 C16 H16 127.3 . . ?
C15 C16 C17 105.5(6) . . ?
C17 C16 H16 127.3 . . ?
N6 C17 C16 107.8(6) . . ?
N6 C17 C18 123.3(7) . . ?
C16 C17 C18 128.9(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N7 C20 H20 119.0 . . ?
N7 C20 C21 121.9(7) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(7) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(7) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.8(7) . . ?
C24 C23 H23 120.6 . . ?
N7 C24 C23 120.9(6) . . ?
N7 C24 C25 115.6(5) . . ?
C23 C24 C25 123.5(6) . . ?
N8 C25 C24 115.3(5) . . ?
N8 C25 C26 121.8(6) . . ?
C26 C25 C24 122.9(6) . . ?
C25 C26 H26 120.6 . . ?
C25 C26 C27 118.8(7) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(7) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.9 . . ?
C29 C28 C27 118.2(7) . . ?
C29 C28 H28 120.9 . . ?
N8 C29 C28 122.6(7) . . ?
N8 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
C31 C30 P1 122.0(5) . . ?
C31 C30 C35 119.4(6) . . ?
C35 C30 P1 118.6(5) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.1(6) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 119.9(7) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.8(6) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.4(6) . . ?
C35 C34 H34 120.3 . . ?
C30 C35 H35 119.9 . . ?
C34 C35 C30 120.3(7) . . ?
C34 C35 H35 119.9 . . ?
C41 C40 P1 123.3(5) . . ?
C41 C40 C45 120.0(7) . . ?
C45 C40 P1 116.2(5) . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.7(7) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.3(7) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.5(7) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.9(7) . . ?
C45 C44 H44 120.1 . . ?
C40 C45 C44 119.7(7) . . ?
C40 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C51 C50 P1 118.1(5) . . ?
C51 C50 C55 117.4(6) . . ?
C55 C50 P1 124.5(5) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 121.0(6) . . ?
C52 C51 H51 119.5 . . ?
C51 C52 H52 119.4 . . ?
C51 C52 C53 121.1(7) . . ?
C53 C52 H52 119.4 . . ?
C52 C53 H53 120.9 . . ?
C52 C53 C54 118.3(7) . . ?
C54 C53 H53 120.9 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.4(7) . . ?
C55 C54 H54 119.8 . . ?
C50 C55 H55 119.2 . . ?
C54 C55 C50 121.6(7) . . ?
C54 C55 H55 119.2 . . ?
N2 B1 N6 108.7(6) . . ?
N2 B1 H1 111(4) . . ?
N4 B1 N2 109.3(5) . . ?
N4 B1 N6 109.5(5) . . ?
N4 B1 H1 109(4) . . ?
N6 B1 H1 108(4) . . ?
Cl1 C60 Cl2 110.9(6) . . ?
Cl1 C60 H60 108.7 . . ?
Cl2 C60 H60 108.7 . . ?
Cl3 C60 Cl1 110.0(6) . . ?
Cl3 C60 Cl2 109.9(6) . . ?
Cl3 C60 H60 108.7 . . ?
Cl4 C61 H61 108.1 . . ?
Cl5 C61 Cl4 111.4(5) . . ?
Cl5 C61 Cl6 110.9(4) . . ?
Cl5 C61 H61 108.1 . . ?
Cl6 C61 Cl4 110.0(4) . . ?
Cl6 C61 H61 108.1 . . ?
F1 P2 F3 90.1(3) . . ?
F1 P2 F4 89.3(3) . . ?
F2 P2 F1 178.8(3) . . ?
F2 P2 F3 89.2(3) . . ?
F2 P2 F4 89.7(3) . . ?
F4 P2 F3 88.9(3) . . ?
F5 P2 F1 90.1(3) . . ?
F5 P2 F2 90.6(3) . . ?
F5 P2 F3 179.6(3) . . ?
F5 P2 F4 90.7(3) . . ?
F5 P2 F6 90.8(3) . . ?
F6 P2 F1 90.4(3) . . ?
F6 P2 F2 90.6(3) . . ?
F6 P2 F3 89.6(3) . . ?
F6 P2 F4 178.5(3) . . ?

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 6.9(7) . . . . ?
Pt1 P1 C30 C35 -173.7(5) . . . . ?
Pt1 P1 C40 C41 -123.3(5) . . . . ?
Pt1 P1 C40 C45 64.4(5) . . . . ?
Pt1 P1 C50 C51 48.6(6) . . . . ?
Pt1 P1 C50 C55 -132.5(6) . . . . ?
Pt1 N7 C20 C21 -174.6(6) . . . . ?
Pt1 N7 C24 C23 175.1(5) . . . . ?
Pt1 N7 C24 C25 -2.9(7) . . . . ?
Pt1 N8 C25 C24 -12.7(7) . . . . ?
Pt1 N8 C25 C26 168.3(6) . . . . ?
Pt1 N8 C29 C28 -168.8(6) . . . . ?
W1 N1 N2 C7 165.7(4) . . . . ?
W1 N1 N2 B1 -10.4(8) . . . . ?
W1 N1 C5 C4 16.8(11) . . . . ?
W1 N1 C5 C6 -162.6(5) . . . . ?
W1 N3 N4 C12 174.5(4) . . . . ?
W1 N3 N4 B1 -15.3(7) . . . . ?
W1 N3 C10 C9 6.7(9) . . . . ?
W1 N3 C10 C11 -174.0(4) . . . . ?
W1 N5 N6 C17 174.8(4) . . . . ?
W1 N5 N6 B1 -4.9(8) . . . . ?
W1 N5 C15 C14 5.1(10) . . . . ?
W1 N5 C15 C16 -174.6(5) . . . . ?
P1 C30 C31 C32 178.3(6) . . . . ?
P1 C30 C35 C34 -178.2(6) . . . . ?
P1 C40 C41 C42 -171.3(5) . . . . ?
P1 C40 C45 C44 171.0(5) . . . . ?
P1 C50 C51 C52 175.0(7) . . . . ?
P1 C50 C55 C54 -176.6(6) . . . . ?
N1 N2 C7 C6 0.8(8) . . . . ?
N1 N2 C7 C8 -177.5(7) . . . . ?
N1 N2 B1 N4 66.1(8) . . . . ?
N1 N2 B1 N6 -53.4(8) . . . . ?
N1 C5 C6 C7 -1.5(9) . . . . ?
N2 N1 C5 C4 -178.7(6) . . . . ?
N2 N1 C5 C6 2.0(8) . . . . ?
N3 W1 C1 Pt1 94.2(13) . . . . ?
N3 N4 C12 C11 0.5(7) . . . . ?
N3 N4 C12 C13 179.7(6) . . . . ?
N3 N4 B1 N2 -51.2(7) . . . . ?
N3 N4 B1 N6 67.8(7) . . . . ?
N3 C10 C11 C12 0.0(7) . . . . ?
N4 N3 C10 C9 -179.1(6) . . . . ?
N4 N3 C10 C11 0.3(7) . . . . ?
N5 W1 C1 Pt1 8.5(13) . . . . ?
N5 N6 C17 C16 1.1(8) . . . . ?
N5 N6 C17 C18 179.5(6) . . . . ?
N5 N6 B1 N2 64.0(7) . . . . ?
N5 N6 B1 N4 -55.4(8) . . . . ?
N5 C15 C16 C17 -0.2(8) . . . . ?
N6 N5 C15 C14 -179.5(6) . . . . ?
N6 N5 C15 C16 0.8(8) . . . . ?
N7 C20 C21 C22 0.8(12) . . . . ?
N7 C24 C25 N8 10.3(9) . . . . ?
N7 C24 C25 C26 -170.8(7) . . . . ?
N8 C25 C26 C27 2.1(12) . . . . ?
C2 W1 C1 Pt1 -85.5(13) . . . . ?
C3 W1 C1 Pt1 -171.7(13) . . . . ?
C4 C5 C6 C7 179.2(7) . . . . ?
C5 N1 N2 C7 -1.7(7) . . . . ?
C5 N1 N2 B1 -177.9(6) . . . . ?
C5 C6 C7 N2 0.4(9) . . . . ?
C5 C6 C7 C8 178.6(8) . . . . ?
C7 N2 B1 N4 -109.1(7) . . . . ?
C7 N2 B1 N6 131.4(7) . . . . ?
C9 C10 C11 C12 179.4(6) . . . . ?
C10 N3 N4 C12 -0.5(7) . . . . ?
C10 N3 N4 B1 169.6(6) . . . . ?
C10 C11 C12 N4 -0.3(7) . . . . ?
C10 C11 C12 C13 -179.4(6) . . . . ?
C12 N4 B1 N2 116.6(7) . . . . ?
C12 N4 B1 N6 -124.4(7) . . . . ?
C14 C15 C16 C17 -179.9(7) . . . . ?
C15 N5 N6 C17 -1.2(7) . . . . ?
C15 N5 N6 B1 179.1(6) . . . . ?
C15 C16 C17 N6 -0.6(8) . . . . ?
C15 C16 C17 C18 -178.8(7) . . . . ?
C17 N6 B1 N2 -115.6(7) . . . . ?
C17 N6 B1 N4 125.0(7) . . . . ?
C20 N7 C24 C23 2.3(10) . . . . ?
C20 N7 C24 C25 -175.6(6) . . . . ?
C20 C21 C22 C23 1.4(13) . . . . ?
C21 C22 C23 C24 -1.8(12) . . . . ?
C22 C23 C24 N7 -0.1(11) . . . . ?
C22 C23 C24 C25 177.7(7) . . . . ?
C23 C24 C25 N8 -167.6(6) . . . . ?
C23 C24 C25 C26 11.4(11) . . . . ?
C24 N7 C20 C21 -2.7(11) . . . . ?
C24 C25 C26 C27 -176.8(7) . . . . ?
C25 N8 C29 C28 1.2(11) . . . . ?
C25 C26 C27 C28 -0.2(13) . . . . ?
C26 C27 C28 C29 -1.1(13) . . . . ?
C27 C28 C29 N8 0.7(12) . . . . ?
C29 N8 C25 C24 176.4(6) . . . . ?
C29 N8 C25 C26 -2.6(10) . . . . ?
C30 P1 C40 C41 114.5(5) . . . . ?
C30 P1 C40 C45 -57.9(5) . . . . ?
C30 P1 C50 C51 173.7(6) . . . . ?
C30 P1 C50 C55 -7.5(7) . . . . ?
C30 C31 C32 C33 -0.7(12) . . . . ?
C31 C30 C35 C34 1.2(11) . . . . ?
C31 C32 C33 C34 2.6(13) . . . . ?
C32 C33 C34 C35 -2.6(12) . . . . ?
C33 C34 C35 C30 0.7(11) . . . . ?
C35 C30 C31 C32 -1.1(11) . . . . ?
C40 P1 C30 C31 132.8(6) . . . . ?
C40 P1 C30 C35 -47.8(6) . . . . ?
C40 P1 C50 C51 -82.0(6) . . . . ?
C40 P1 C50 C55 96.9(6) . . . . ?
C40 C41 C42 C43 0.6(9) . . . . ?
C41 C40 C45 C44 -1.6(9) . . . . ?
C41 C42 C43 C44 -1.1(10) . . . . ?
C42 C43 C44 C45 0.1(10) . . . . ?
C43 C44 C45 C40 1.2(10) . . . . ?
C45 C40 C41 C42 0.7(9) . . . . ?
C50 P1 C30 C31 -117.2(6) . . . . ?
C50 P1 C30 C35 62.2(6) . . . . ?
C50 P1 C40 C41 3.4(6) . . . . ?
C50 P1 C40 C45 -168.9(5) . . . . ?
C50 C51 C52 C53 2.9(15) . . . . ?
C51 C50 C55 C54 2.3(12) . . . . ?
C51 C52 C53 C54 -0.1(15) . . . . ?
C52 C53 C54 C55 -1.5(14) . . . . ?
C53 C54 C55 C50 0.4(13) . . . . ?
C55 C50 C51 C52 -3.9(12) . . . . ?
B1 N2 C7 C6 176.5(7) . . . . ?
B1 N2 C7 C8 -1.8(12) . . . . ?
B1 N4 C12 C11 -168.2(6) . . . . ?
B1 N4 C12 C13 11.0(10) . . . . ?
B1 N6 C17 C16 -179.2(7) . . . . ?
B1 N6 C17 C18 -0.8(12) . . . . ?


_ins_header                      
;
TITL LB019_Rint033abs in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184   9.528668  16.357473  18.291797  84.8920  78.5833  85.7688
ZERR    2.00   0.000219   0.000423   0.000237   0.0016   0.0016   0.0020
LATT  1
SFAC C H B N O F P Cl W Pt
UNIT 90.00 88.00 2.00 16.00 4.00 12.00 4.00 12.00 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 2.231
_oxdiff_exptl_absorpt_empirical_full_min 0.579
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1997717'
loop_
_audit_author_name
_audit_author_address
'Anthony Hill'
;Australian national University
Australia
;
_audit_update_record             
;
2020-04-18 deposited with the CCDC.	2020-05-29 downloaded from the CCDC.
;
_audit_creation_date             2020-04-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H53 B2 N10 O2 P Pt W, C H Cl3'
_chemical_formula_sum            'C47 H54 B2 Cl3 N10 O2 P Pt W'
_chemical_formula_weight         1328.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C46 H53 B2 N10 O2 P1 Pt1 W1'
_chemical_oxdiff_usercomment     'CHCl3/n-hex vap. diff @0 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'
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                   10.1322(6)
_cell_length_b                   14.7017(8)
_cell_length_c                   19.3416(7)
_cell_angle_alpha                103.794(4)
_cell_angle_beta                 102.422(4)
_cell_angle_gamma                106.487(5)
_cell_volume                     2556.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5878
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.7550
_cell_measurement_theta_min      4.6570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.265
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60396
_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 yellow'
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1300
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 2 -12 0.0815
-4 -3 -2 0.0129
5 4 0 0.0297
-2 9 0 0.0322
2 -9 0 0.0107
-3 -2 12 0.0037
4 -9 1 0.0074

_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.043
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
2.9920 2.3287 -12.0599 0.2311 0.9674 0.1038
-4.3118 -3.3670 -1.8852 -0.0002 -0.0093 -1.0000
4.5912 3.5842 0.3386 0.0291 0.1299 0.9911
-1.5065 9.2020 -0.0281 -0.8387 0.1995 0.5068
1.5065 -9.2020 0.0281 0.8387 -0.1995 -0.5068
-2.5996 -2.0218 12.3153 -0.2326 -0.9725 -0.0091
4.3088 -8.6877 1.2416 0.9725 -0.2326 0.0090

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0912
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15942
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.246
_diffrn_reflns_theta_min         4.664
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     15.00  66.00   1.00    8.60    --   36.34 -99.00  30.00   51
  2  ω      9.00 100.00   1.00    8.60    --   36.34  19.00 -30.00   91
  3  ω     41.00 101.00   1.00    8.60    --   36.34  57.00 -30.00   60
  4  ω     11.00  75.00   1.00    8.60    --   36.34 -99.00 -90.00   64
  5  ω     29.00  90.00   1.00    8.60    --   36.34-125.00-180.00   61
  6  ω    -33.00  55.00   1.00    8.60    --   36.34 -38.00 120.00   88
  7  ω     49.00 101.00   1.00    8.60    --   36.34  19.00-120.00   52
  8  ω     14.00  41.00   1.00    8.60    --   36.34  19.00-120.00   27
  9  ω    -30.00  53.00   1.00    8.60    --   36.34 -57.00  30.00   83
 10  ω    116.00 176.00   1.00   34.38    --  109.99 111.00-150.00   60
 11  ω     57.00 109.00   1.00   34.38    --  109.99-111.00  60.00   52
 12  ω     70.00 127.00   1.00   34.38    --  109.99 -45.00 120.00   57
 13  ω     62.00 106.00   1.00   34.38    --  109.99 -95.00-150.00   44
 14  ω     43.00 123.00   1.00   34.38    --  109.99 -45.00 -60.00   80
 15  ω    103.00 177.00   1.00   34.38    --  109.99  77.00 -90.00   74
 16  ω     52.00 111.00   1.00   34.38    --  109.99 -77.00 -90.00   59
 17  ω     43.00  68.00   1.00   34.38    --  109.99 -45.00 120.00   25
 18  ω     89.00 126.00   1.00   34.38    --  109.99 -61.00 150.00   37
 19  ω     41.00 122.00   1.00   34.38    --  109.99 -30.00-150.00   81
 20  ω    104.00 145.00   1.00   34.38    --  109.99 111.00-120.00   41
 21  ω     49.00  76.00   1.00   34.38    --  109.99 -61.00 150.00   27
 22  ω     47.00 109.00   1.00   34.38    --  109.99-111.00 150.00   62
 23  ω     45.00 178.00   1.00   34.38    --  109.99   0.00  60.00  133
;
_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      0.0698634000
_diffrn_orient_matrix_UB_12      -0.0797578000
_diffrn_orient_matrix_UB_13      -0.0172293000
_diffrn_orient_matrix_UB_21      0.0149377000
_diffrn_orient_matrix_UB_22      0.0239014000
_diffrn_orient_matrix_UB_23      -0.0718933000
_diffrn_orient_matrix_UB_31      0.1503095000
_diffrn_orient_matrix_UB_32      0.0798137000
_diffrn_orient_matrix_UB_33      0.0440937000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                6912
_reflns_number_total             9298
_reflns_odcompleteness_completeness 99.24
_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 1.171.40.36a (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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.080
_refine_diff_density_min         -2.120
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         9298
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.030
_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)+(0.0395P)²+7.5238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1274
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B1-H1
 1.15 with sigma of 0.02
 B2-H2B
 1.15 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C70(H70)
3.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C62(H62), C37(H37), C45(H45), C52(H52), C61(H61), C17(H17),
 C65(H65), C51(H51), C55(H55), C43(H43), C53(H53), C22(H22), C41(H41), C64(H64),
  C44(H44), C12(H12), C42(H42), C54(H54), C63(H63)
3.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C15(H15A,H15B,H15C), C35(H35A,H35B,H35C), C20(H20A,H20B,
 H20C), C10(H10A,H10B,H10C), C39(H39A,H39B,H39C), C34(H34A,H34B,H34C), C19(H19A,
 H19B,H19C), C24(H24A,H24B,H24C), C14(H14A,H14B,H14C)
;
_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 0.54806(4) 0.55784(3) 0.30775(2) 0.02481(10) Uani 1 1 d . . . . .
W1 W 0.23042(4) 0.34853(3) 0.15682(2) 0.02674(11) Uani 1 1 d . . . . .
P1 P 0.6581(3) 0.61158(17) 0.22773(11) 0.0278(5) Uani 1 1 d . . . . .
Cl1 Cl 0.7950(5) 1.0202(4) 0.4342(2) 0.0932(14) Uani 1 1 d . . . . .
Cl2 Cl 0.5563(6) 0.9244(3) 0.3017(2) 0.0975(16) Uani 1 1 d . . . . .
Cl3 Cl 0.5308(7) 1.0546(4) 0.4285(4) 0.122(2) Uani 1 1 d . . . . .
N9 N 0.4350(8) 0.5363(6) 0.3858(4) 0.0288(16) Uani 1 1 d . . . . .
N10 N 0.4256(9) 0.6220(6) 0.4294(4) 0.0312(17) Uani 1 1 d . . . . .
O2 O 0.1250(8) 0.5085(6) 0.1041(4) 0.0433(17) Uani 1 1 d . . . . .
O1 O 0.3995(8) 0.3290(6) 0.0391(4) 0.049(2) Uani 1 1 d . . . . .
N3 N 0.0713(10) 0.3260(6) 0.2204(4) 0.037(2) Uani 1 1 d . . . . .
N1 N 0.0305(9) 0.2230(6) 0.0644(4) 0.0320(17) Uani 1 1 d . . . . .
N7 N 0.7140(9) 0.6606(6) 0.4068(4) 0.0330(18) Uani 1 1 d . . . . .
N4 N -0.0152(8) 0.2306(6) 0.2144(4) 0.0327(17) Uani 1 1 d . . . . .
N5 N 0.2649(9) 0.2160(5) 0.1855(4) 0.0319(17) Uani 1 1 d . . . . .
N6 N 0.1493(9) 0.1387(6) 0.1866(4) 0.0354(19) Uani 1 1 d . . . . .
N2 N -0.0428(9) 0.1409(6) 0.0808(4) 0.038(2) Uani 1 1 d . . . . .
C16 C 0.0408(11) 0.3899(8) 0.2702(5) 0.034(2) Uani 1 1 d . . . . .
N8 N 0.6769(9) 0.7317(6) 0.4507(4) 0.0339(18) Uani 1 1 d . . . . .
C1 C 0.3870(10) 0.4512(7) 0.2267(5) 0.0274(17) Uani 1 1 d . . . . .
C31 C 0.8452(10) 0.6656(7) 0.4413(5) 0.033(2) Uani 1 1 d . . . . .
C32 C 0.8972(12) 0.7428(8) 0.5084(5) 0.041(2) Uani 1 1 d . . . . .
H32 H 0.987436 0.763986 0.543527 0.049 Uiso 1 1 calc R U . . .
C2 C 0.3431(9) 0.3405(7) 0.0847(5) 0.032(2) Uani 1 1 d . . . . .
C36 C 0.3618(11) 0.4585(7) 0.4032(5) 0.034(2) Uani 1 1 d . . . . .
C50 C 0.6794(10) 0.5218(7) 0.1529(5) 0.033(2) Uani 1 1 d . . . . .
C62 C 0.3622(14) 0.7341(9) 0.1523(6) 0.049(3) Uani 1 1 d . . . . .
H62 H 0.268341 0.727945 0.152405 0.059 Uiso 1 1 calc R U . . .
C30 C 0.9134(12) 0.5976(8) 0.4085(6) 0.045(3) Uani 1 1 d . . . . .
H30A H 0.945160 0.566084 0.443636 0.068 Uiso 1 1 calc R U . . .
H30B H 0.994797 0.634893 0.396462 0.068 Uiso 1 1 calc R U . . .
H30C H 0.844691 0.547299 0.363803 0.068 Uiso 1 1 calc R U . . .
C15 C 0.1093(11) 0.5008(7) 0.2881(5) 0.040(2) Uani 1 1 d . . . . .
H15A H 0.208835 0.517218 0.289619 0.060 Uiso 1 1 calc R U . . .
H15B H 0.103393 0.534304 0.335786 0.060 Uiso 1 1 calc R U . . .
H15C H 0.059584 0.521822 0.250304 0.060 Uiso 1 1 calc R U . . .
C37 C 0.3045(10) 0.4946(8) 0.4584(5) 0.038(2) Uani 1 1 d . . . . .
H37 H 0.247566 0.456674 0.480513 0.046 Uiso 1 1 calc R U . . .
C45 C 0.9595(12) 0.6867(8) 0.2531(5) 0.040(2) Uani 1 1 d . . . . .
H45 H 0.944721 0.630820 0.213451 0.048 Uiso 1 1 calc R U . . .
C3 C 0.1688(10) 0.4526(7) 0.1242(5) 0.033(2) Uani 1 1 d . . . . .
C35 C 0.3569(11) 0.3560(7) 0.3690(5) 0.038(2) Uani 1 1 d . . . . .
H35A H 0.258541 0.313017 0.342895 0.057 Uiso 1 1 calc R U . . .
H35B H 0.396602 0.331546 0.407377 0.057 Uiso 1 1 calc R U . . .
H35C H 0.412389 0.356716 0.334566 0.057 Uiso 1 1 calc R U . . .
C38 C 0.3468(10) 0.5954(8) 0.4741(5) 0.037(2) Uani 1 1 d . . . . .
C52 C 0.7745(12) 0.3900(9) 0.1208(6) 0.045(3) Uani 1 1 d . . . . .
H52 H 0.812910 0.343845 0.133879 0.054 Uiso 1 1 calc R U . . .
C61 C 0.4306(11) 0.6771(7) 0.1841(5) 0.037(2) Uani 1 1 d . . . . .
H61 H 0.380764 0.632181 0.204383 0.045 Uiso 1 1 calc R U . . .
C20 C 0.5276(11) 0.2615(9) 0.2143(7) 0.050(3) Uani 1 1 d . . . . .
H20A H 0.528609 0.264247 0.165363 0.076 Uiso 1 1 calc R U . . .
H20B H 0.599039 0.235197 0.233344 0.076 Uiso 1 1 calc R U . . .
H20C H 0.548725 0.327659 0.247040 0.076 Uiso 1 1 calc R U . . .
C33 C 0.7925(12) 0.7815(7) 0.5134(5) 0.039(3) Uani 1 1 d . . . . .
C17 C -0.0602(11) 0.3368(8) 0.2991(5) 0.041(2) Uani 1 1 d . . . . .
H17 H -0.097589 0.363943 0.335556 0.049 Uiso 1 1 calc R U . . .
C65 C 0.6432(13) 0.7538(9) 0.1549(6) 0.047(3) Uani 1 1 d . . . . .
H65 H 0.738037 0.761314 0.156107 0.057 Uiso 1 1 calc R U . . .
C51 C 0.7359(11) 0.4512(7) 0.1718(5) 0.036(2) Uani 1 1 d . . . . .
H51 H 0.747413 0.445887 0.219468 0.043 Uiso 1 1 calc R U . . .
C55 C 0.6620(11) 0.5294(8) 0.0816(5) 0.041(2) Uani 1 1 d . . . . .
H55 H 0.625364 0.576238 0.068446 0.049 Uiso 1 1 calc R U . . .
C10 C 0.0270(12) 0.2782(8) -0.0478(5) 0.045(3) Uani 1 1 d . . . . .
H10A H 0.023408 0.341938 -0.022969 0.067 Uiso 1 1 calc R U . . .
H10B H -0.034656 0.253735 -0.098548 0.067 Uiso 1 1 calc R U . . .
H10C H 0.124377 0.285663 -0.047465 0.067 Uiso 1 1 calc R U . . .
C11 C -0.0231(11) 0.2059(8) -0.0084(5) 0.037(2) Uani 1 1 d . . . . .
C21 C 0.3830(11) 0.1958(7) 0.2102(5) 0.037(2) Uani 1 1 d . . . . .
C60 C 0.5693(12) 0.6861(7) 0.1860(5) 0.036(2) Uani 1 1 d . . . . .
C23 C 0.1985(13) 0.0721(8) 0.2119(5) 0.042(2) Uani 1 1 d . . . . .
C40 C 0.8444(11) 0.7017(7) 0.2724(5) 0.035(2) Uani 1 1 d . . . . .
C43 C 1.1208(14) 0.8381(9) 0.3503(6) 0.059(4) Uani 1 1 d . . . . .
H43 H 1.213813 0.881923 0.378178 0.070 Uiso 1 1 calc R U . . .
C39 C 0.3130(11) 0.6703(9) 0.5286(6) 0.049(3) Uani 1 1 d . . . . .
H39A H 0.401359 0.720114 0.563094 0.074 Uiso 1 1 calc R U . . .
H39B H 0.257397 0.636795 0.555503 0.074 Uiso 1 1 calc R U . . .
H39C H 0.258463 0.701817 0.501957 0.074 Uiso 1 1 calc R U . . .
C53 C 0.7555(11) 0.3975(9) 0.0490(5) 0.048(3) Uani 1 1 d . . . . .
H53 H 0.780455 0.355707 0.013912 0.058 Uiso 1 1 calc R U . . .
C22 C 0.3446(14) 0.1068(8) 0.2275(6) 0.048(3) Uani 1 1 d . . . . .
H22 H 0.407358 0.076884 0.246163 0.058 Uiso 1 1 calc R U . . .
C41 C 0.8646(13) 0.7883(7) 0.3290(5) 0.044(3) Uani 1 1 d . . . . .
H41 H 0.785493 0.800233 0.340842 0.053 Uiso 1 1 calc R U . . .
C34 C 0.7879(13) 0.8665(7) 0.5749(5) 0.048(3) Uani 1 1 d . . . . .
H34A H 0.767233 0.915922 0.554219 0.072 Uiso 1 1 calc R U . . .
H34B H 0.879744 0.896550 0.613088 0.072 Uiso 1 1 calc R U . . .
H34C H 0.713946 0.840408 0.596114 0.072 Uiso 1 1 calc R U . . .
C64 C 0.5750(17) 0.8093(10) 0.1224(7) 0.062(4) Uani 1 1 d . . . . .
H64 H 0.624301 0.853723 0.101509 0.074 Uiso 1 1 calc R U . . .
C44 C 1.1008(11) 0.7545(9) 0.2920(6) 0.047(3) Uani 1 1 d . . . . .
H44 H 1.179383 0.743443 0.278813 0.057 Uiso 1 1 calc R U . . .
C12 C -0.1318(12) 0.1117(8) -0.0397(5) 0.047(3) Uani 1 1 d . . . . .
H12 H -0.187334 0.081654 -0.089596 0.056 Uiso 1 1 calc R U . . .
B2 B 0.5160(13) 0.7269(8) 0.4283(6) 0.035(2) Uani 1 1 d D . . . .
C13 C -0.1413(13) 0.0719(8) 0.0174(6) 0.048(3) Uani 1 1 d . . . . .
C18 C -0.0934(12) 0.2362(8) 0.2628(5) 0.041(2) Uani 1 1 d . . . . .
C42 C 1.0033(13) 0.8566(8) 0.3673(6) 0.051(3) Uani 1 1 d . . . . .
H42 H 1.017064 0.914838 0.404416 0.061 Uiso 1 1 calc R U . . .
C19 C -0.1921(13) 0.1468(9) 0.2729(7) 0.053(3) Uani 1 1 d . . . . .
H19A H -0.268743 0.108993 0.227028 0.080 Uiso 1 1 calc R U . . .
H19B H -0.232245 0.168291 0.311760 0.080 Uiso 1 1 calc R U . . .
H19C H -0.139010 0.105750 0.286296 0.080 Uiso 1 1 calc R U . . .
C24 C 0.1020(14) -0.0193(8) 0.2211(6) 0.053(3) Uani 1 1 d . . . . .
H24A H 0.058483 0.000221 0.258877 0.079 Uiso 1 1 calc R U . . .
H24B H 0.157690 -0.058421 0.235615 0.079 Uiso 1 1 calc R U . . .
H24C H 0.027759 -0.058443 0.174583 0.079 Uiso 1 1 calc R U . . .
C14 C -0.2359(15) -0.0295(9) 0.0146(7) 0.071(5) Uani 1 1 d . . . . .
H14A H -0.176450 -0.064206 0.033217 0.107 Uiso 1 1 calc R U . . .
H14B H -0.293426 -0.067520 -0.036114 0.107 Uiso 1 1 calc R U . . .
H14C H -0.298028 -0.021335 0.044846 0.107 Uiso 1 1 calc R U . . .
C54 C 0.7004(12) 0.4658(9) 0.0299(5) 0.048(3) Uani 1 1 d . . . . .
H54 H 0.688233 0.470157 -0.018094 0.058 Uiso 1 1 calc R U . . .
B1 B -0.0064(14) 0.1367(9) 0.1618(6) 0.041(3) Uani 1 1 d D . . . .
H1 H -0.088(9) 0.067(5) 0.166(6) 0.049 Uiso 1 1 d D U . . .
C63 C 0.4344(16) 0.7994(9) 0.1206(6) 0.059(3) Uani 1 1 d . . . . .
H63 H 0.388755 0.836477 0.098363 0.070 Uiso 1 1 calc R U . . .
C70 C 0.6076(16) 0.9674(10) 0.3973(8) 0.066(4) Uani 1 1 d . . . . .
H70 H 0.573681 0.910604 0.415140 0.079 Uiso 1 1 calc R U . . .
H2A H 0.466(8) 0.739(6) 0.370(4) 0.007(18) Uiso 1 1 d . . . . .
H2B H 0.498(9) 0.773(5) 0.480(3) 0.02(2) Uiso 1 1 d 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 P1 2.255(2) . ?
Pt1 N9 2.111(7) . ?
Pt1 N7 2.139(7) . ?
Pt1 C1 1.963(9) . ?
W1 N3 2.228(8) . ?
W1 N1 2.334(7) . ?
W1 N5 2.246(8) . ?
W1 C1 1.835(9) . ?
W1 C2 1.987(10) . ?
W1 C3 1.990(10) . ?
P1 C50 1.808(9) . ?
P1 C60 1.825(10) . ?
P1 C40 1.843(10) . ?
Cl1 C70 1.742(15) . ?
Cl2 C70 1.713(14) . ?
Cl3 C70 1.735(15) . ?
N9 N10 1.379(10) . ?
N9 C36 1.335(11) . ?
N10 C38 1.349(12) . ?
N10 B2 1.562(12) . ?
O2 C3 1.145(12) . ?
O1 C2 1.155(12) . ?
N3 N4 1.390(11) . ?
N3 C16 1.329(12) . ?
N1 N2 1.373(10) . ?
N1 C11 1.329(11) . ?
N7 N8 1.376(11) . ?
N7 C31 1.326(13) . ?
N4 C18 1.352(13) . ?
N4 B1 1.546(15) . ?
N5 N6 1.390(11) . ?
N5 C21 1.331(13) . ?
N6 C23 1.358(13) . ?
N6 B1 1.537(16) . ?
N2 C13 1.355(12) . ?
N2 B1 1.550(13) . ?
C16 C15 1.498(14) . ?
C16 C17 1.404(14) . ?
N8 C33 1.362(12) . ?
N8 B2 1.570(15) . ?
C31 C32 1.383(13) . ?
C31 C30 1.469(15) . ?
C32 H32 0.9300 . ?
C32 C33 1.348(16) . ?
C36 C37 1.389(14) . ?
C36 C35 1.476(14) . ?
C50 C51 1.401(14) . ?
C50 C55 1.388(13) . ?
C62 H62 0.9300 . ?
C62 C61 1.397(14) . ?
C62 C63 1.381(17) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C37 H37 0.9300 . ?
C37 C38 1.357(15) . ?
C45 H45 0.9300 . ?
C45 C40 1.358(15) . ?
C45 C44 1.406(14) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C38 C39 1.502(14) . ?
C52 H52 0.9300 . ?
C52 C51 1.370(15) . ?
C52 C53 1.396(15) . ?
C61 H61 0.9300 . ?
C61 C60 1.365(15) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C21 1.481(14) . ?
C33 C34 1.525(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(15) . ?
C65 H65 0.9300 . ?
C65 C60 1.403(14) . ?
C65 C64 1.385(16) . ?
C51 H51 0.9300 . ?
C55 H55 0.9300 . ?
C55 C54 1.397(15) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C11 1.490(13) . ?
C11 C12 1.394(14) . ?
C21 C22 1.397(15) . ?
C23 C22 1.360(16) . ?
C23 C24 1.496(14) . ?
C40 C41 1.397(13) . ?
C43 H43 0.9300 . ?
C43 C44 1.388(17) . ?
C43 C42 1.382(18) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C53 H53 0.9300 . ?
C53 C54 1.365(17) . ?
C22 H22 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.389(15) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C64 H64 0.9300 . ?
C64 C63 1.383(19) . ?
C44 H44 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.377(15) . ?
B2 H2A 1.21(8) . ?
B2 H2B 1.15(2) . ?
C13 C14 1.507(13) . ?
C18 C19 1.491(14) . ?
C42 H42 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C54 H54 0.9300 . ?
B1 H1 1.15(2) . ?
C63 H63 0.9300 . ?
C70 H70 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
N9 Pt1 P1 167.6(2) . . ?
N9 Pt1 N7 81.6(3) . . ?
N7 Pt1 P1 95.4(2) . . ?
C1 Pt1 P1 92.9(3) . . ?
C1 Pt1 N9 90.9(3) . . ?
C1 Pt1 N7 171.2(3) . . ?
N3 W1 N1 79.4(3) . . ?
N3 W1 N5 82.9(3) . . ?
N5 W1 N1 81.8(3) . . ?
C1 W1 N3 101.9(3) . . ?
C1 W1 N1 177.2(3) . . ?
C1 W1 N5 100.8(3) . . ?
C1 W1 C2 90.1(4) . . ?
C1 W1 C3 87.2(4) . . ?
C2 W1 N3 167.7(3) . . ?
C2 W1 N1 88.8(3) . . ?
C2 W1 N5 92.1(4) . . ?
C2 W1 C3 91.0(4) . . ?
C3 W1 N3 92.4(4) . . ?
C3 W1 N1 90.2(3) . . ?
C3 W1 N5 171.4(3) . . ?
C50 P1 Pt1 119.5(3) . . ?
C50 P1 C60 107.6(4) . . ?
C50 P1 C40 101.9(5) . . ?
C60 P1 Pt1 110.2(3) . . ?
C60 P1 C40 101.5(5) . . ?
C40 P1 Pt1 114.4(3) . . ?
N10 N9 Pt1 115.0(5) . . ?
C36 N9 Pt1 136.5(7) . . ?
C36 N9 N10 108.4(8) . . ?
N9 N10 B2 120.1(7) . . ?
C38 N10 N9 107.8(8) . . ?
C38 N10 B2 131.4(8) . . ?
N4 N3 W1 121.2(6) . . ?
C16 N3 W1 132.2(7) . . ?
C16 N3 N4 106.5(8) . . ?
N2 N1 W1 119.1(5) . . ?
C11 N1 W1 132.7(7) . . ?
C11 N1 N2 107.6(8) . . ?
N8 N7 Pt1 116.2(6) . . ?
C31 N7 Pt1 133.6(7) . . ?
C31 N7 N8 109.7(8) . . ?
N3 N4 B1 120.8(8) . . ?
C18 N4 N3 110.2(8) . . ?
C18 N4 B1 128.9(9) . . ?
N6 N5 W1 120.5(6) . . ?
C21 N5 W1 132.9(7) . . ?
C21 N5 N6 106.3(8) . . ?
N5 N6 B1 121.2(8) . . ?
C23 N6 N5 109.6(9) . . ?
C23 N6 B1 129.1(9) . . ?
N1 N2 B1 120.9(7) . . ?
C13 N2 N1 109.4(8) . . ?
C13 N2 B1 129.7(8) . . ?
N3 C16 C15 121.3(9) . . ?
N3 C16 C17 109.7(9) . . ?
C17 C16 C15 129.0(9) . . ?
N7 N8 B2 118.5(7) . . ?
C33 N8 N7 106.0(9) . . ?
C33 N8 B2 134.4(8) . . ?
W1 C1 Pt1 175.3(5) . . ?
N7 C31 C32 107.8(10) . . ?
N7 C31 C30 122.2(8) . . ?
C32 C31 C30 130.1(10) . . ?
C31 C32 H32 126.4 . . ?
C33 C32 C31 107.2(9) . . ?
C33 C32 H32 126.4 . . ?
O1 C2 W1 174.5(8) . . ?
N9 C36 C37 107.8(9) . . ?
N9 C36 C35 122.0(9) . . ?
C37 C36 C35 130.2(9) . . ?
C51 C50 P1 117.3(7) . . ?
C55 C50 P1 122.5(8) . . ?
C55 C50 C51 119.5(9) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C63 C62 C61 119.8(12) . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C36 C37 H37 126.2 . . ?
C38 C37 C36 107.5(9) . . ?
C38 C37 H37 126.2 . . ?
C40 C45 H45 119.5 . . ?
C40 C45 C44 121.0(10) . . ?
C44 C45 H45 119.5 . . ?
O2 C3 W1 175.9(8) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N10 C38 C37 108.4(9) . . ?
N10 C38 C39 122.3(10) . . ?
C37 C38 C39 129.2(9) . . ?
C51 C52 H52 120.3 . . ?
C51 C52 C53 119.3(11) . . ?
C53 C52 H52 120.3 . . ?
C62 C61 H61 119.4 . . ?
C60 C61 C62 121.3(10) . . ?
C60 C61 H61 119.4 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
N8 C33 C34 120.0(10) . . ?
C32 C33 N8 109.3(9) . . ?
C32 C33 C34 130.7(10) . . ?
C16 C17 H17 126.7 . . ?
C18 C17 C16 106.5(9) . . ?
C18 C17 H17 126.7 . . ?
C60 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C60 120.1(12) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.9(9) . . ?
C52 C51 H51 119.6 . . ?
C50 C55 H55 120.4 . . ?
C50 C55 C54 119.1(11) . . ?
C54 C55 H55 120.4 . . ?
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 . . ?
N1 C11 C10 124.0(9) . . ?
N1 C11 C12 109.0(9) . . ?
C12 C11 C10 127.0(9) . . ?
N5 C21 C20 121.3(9) . . ?
N5 C21 C22 109.5(10) . . ?
C22 C21 C20 129.1(10) . . ?
C61 C60 P1 121.0(7) . . ?
C61 C60 C65 118.9(10) . . ?
C65 C60 P1 120.1(9) . . ?
N6 C23 C22 107.2(10) . . ?
N6 C23 C24 123.3(11) . . ?
C22 C23 C24 129.4(11) . . ?
C45 C40 P1 123.1(8) . . ?
C45 C40 C41 120.0(10) . . ?
C41 C40 P1 117.0(9) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.3(11) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.4(10) . . ?
C54 C53 H53 119.8 . . ?
C21 C22 H22 126.4 . . ?
C23 C22 C21 107.3(10) . . ?
C23 C22 H22 126.4 . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.6(12) . . ?
C42 C41 H41 120.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C65 C64 H64 119.7 . . ?
C63 C64 C65 120.6(12) . . ?
C63 C64 H64 119.7 . . ?
C45 C44 H44 120.6 . . ?
C43 C44 C45 118.7(11) . . ?
C43 C44 H44 120.6 . . ?
C11 C12 H12 126.6 . . ?
C13 C12 C11 106.8(9) . . ?
C13 C12 H12 126.6 . . ?
N10 B2 N8 104.8(9) . . ?
N10 B2 H2A 110(4) . . ?
N10 B2 H2B 96(4) . . ?
N8 B2 H2A 119(4) . . ?
N8 B2 H2B 108(4) . . ?
H2A B2 H2B 115(6) . . ?
N2 C13 C12 107.2(9) . . ?
N2 C13 C14 123.4(10) . . ?
C12 C13 C14 129.4(10) . . ?
N4 C18 C17 107.0(9) . . ?
N4 C18 C19 123.7(10) . . ?
C17 C18 C19 129.3(10) . . ?
C43 C42 C41 120.1(11) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
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 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C55 C54 H54 119.6 . . ?
C53 C54 C55 120.8(10) . . ?
C53 C54 H54 119.6 . . ?
N4 B1 N2 109.0(9) . . ?
N4 B1 H1 108(6) . . ?
N6 B1 N4 107.9(8) . . ?
N6 B1 N2 109.2(9) . . ?
N6 B1 H1 112(6) . . ?
N2 B1 H1 111(6) . . ?
C62 C63 C64 119.4(11) . . ?
C62 C63 H63 120.3 . . ?
C64 C63 H63 120.3 . . ?
Cl1 C70 H70 108.4 . . ?
Cl2 C70 Cl1 110.7(9) . . ?
Cl2 C70 Cl3 110.9(9) . . ?
Cl2 C70 H70 108.4 . . ?
Cl3 C70 Cl1 109.9(8) . . ?
Cl3 C70 H70 108.4 . . ?

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 C50 C51 -48.8(9) . . . . ?
Pt1 P1 C50 C55 140.6(7) . . . . ?
Pt1 P1 C60 C61 -21.4(9) . . . . ?
Pt1 P1 C60 C65 158.8(8) . . . . ?
Pt1 P1 C40 C45 123.6(7) . . . . ?
Pt1 P1 C40 C41 -56.1(8) . . . . ?
Pt1 N9 N10 C38 178.0(6) . . . . ?
Pt1 N9 N10 B2 -9.8(11) . . . . ?
Pt1 N9 C36 C37 -176.4(7) . . . . ?
Pt1 N9 C36 C35 6.4(15) . . . . ?
Pt1 N7 N8 C33 174.1(6) . . . . ?
Pt1 N7 N8 B2 4.4(10) . . . . ?
Pt1 N7 C31 C32 -173.0(7) . . . . ?
Pt1 N7 C31 C30 7.4(13) . . . . ?
W1 N3 N4 C18 174.8(7) . . . . ?
W1 N3 N4 B1 -1.5(12) . . . . ?
W1 N3 C16 C15 6.0(15) . . . . ?
W1 N3 C16 C17 -174.5(7) . . . . ?
W1 N1 N2 C13 -171.7(8) . . . . ?
W1 N1 N2 B1 7.5(13) . . . . ?
W1 N1 C11 C10 -9.7(17) . . . . ?
W1 N1 C11 C12 170.9(8) . . . . ?
W1 N5 N6 C23 -174.5(6) . . . . ?
W1 N5 N6 B1 5.5(10) . . . . ?
W1 N5 C21 C20 -8.5(14) . . . . ?
W1 N5 C21 C22 173.1(7) . . . . ?
P1 C50 C51 C52 -170.7(8) . . . . ?
P1 C50 C55 C54 170.9(8) . . . . ?
P1 C40 C41 C42 176.8(8) . . . . ?
N9 N10 C38 C37 -1.1(11) . . . . ?
N9 N10 C38 C39 -179.1(9) . . . . ?
N9 N10 B2 N8 -57.0(10) . . . . ?
N9 C36 C37 C38 -0.9(12) . . . . ?
N10 N9 C36 C37 0.3(11) . . . . ?
N10 N9 C36 C35 -176.9(8) . . . . ?
N3 N4 C18 C17 1.7(12) . . . . ?
N3 N4 C18 C19 -177.1(10) . . . . ?
N3 N4 B1 N6 59.4(11) . . . . ?
N3 N4 B1 N2 -59.1(12) . . . . ?
N3 C16 C17 C18 -1.6(12) . . . . ?
N1 N2 C13 C12 -1.1(15) . . . . ?
N1 N2 C13 C14 177.1(12) . . . . ?
N1 N2 B1 N4 54.0(13) . . . . ?
N1 N2 B1 N6 -63.6(13) . . . . ?
N1 C11 C12 C13 -0.5(15) . . . . ?
N7 N8 C33 C32 0.0(11) . . . . ?
N7 N8 C33 C34 -179.9(8) . . . . ?
N7 N8 B2 N10 59.5(10) . . . . ?
N7 C31 C32 C33 1.4(11) . . . . ?
N4 N3 C16 C15 -176.9(9) . . . . ?
N4 N3 C16 C17 2.6(11) . . . . ?
N5 N6 C23 C22 0.5(11) . . . . ?
N5 N6 C23 C24 179.1(8) . . . . ?
N5 N6 B1 N4 -61.7(10) . . . . ?
N5 N6 B1 N2 56.6(11) . . . . ?
N5 C21 C22 C23 0.6(12) . . . . ?
N6 N5 C21 C20 178.1(9) . . . . ?
N6 N5 C21 C22 -0.3(10) . . . . ?
N6 C23 C22 C21 -0.7(11) . . . . ?
N2 N1 C11 C10 179.2(10) . . . . ?
N2 N1 C11 C12 -0.2(13) . . . . ?
C16 N3 N4 C18 -2.7(11) . . . . ?
C16 N3 N4 B1 -179.0(9) . . . . ?
C16 C17 C18 N4 -0.1(12) . . . . ?
C16 C17 C18 C19 178.6(11) . . . . ?
N8 N7 C31 C32 -1.4(10) . . . . ?
N8 N7 C31 C30 179.0(8) . . . . ?
C31 N7 N8 C33 0.9(10) . . . . ?
C31 N7 N8 B2 -168.8(8) . . . . ?
C31 C32 C33 N8 -0.8(11) . . . . ?
C31 C32 C33 C34 179.1(10) . . . . ?
C36 N9 N10 C38 0.5(11) . . . . ?
C36 N9 N10 B2 172.7(9) . . . . ?
C36 C37 C38 N10 1.3(12) . . . . ?
C36 C37 C38 C39 179.1(10) . . . . ?
C50 P1 C60 C61 110.4(8) . . . . ?
C50 P1 C60 C65 -69.3(9) . . . . ?
C50 P1 C40 C45 -6.9(9) . . . . ?
C50 P1 C40 C41 173.4(8) . . . . ?
C50 C55 C54 C53 -0.6(17) . . . . ?
C62 C61 C60 P1 179.9(8) . . . . ?
C62 C61 C60 C65 -0.3(15) . . . . ?
C30 C31 C32 C33 -179.1(10) . . . . ?
C15 C16 C17 C18 177.9(10) . . . . ?
C45 C40 C41 C42 -2.9(15) . . . . ?
C35 C36 C37 C38 175.9(10) . . . . ?
C38 N10 B2 N8 113.1(11) . . . . ?
C52 C53 C54 C55 0.0(18) . . . . ?
C61 C62 C63 C64 -1.4(18) . . . . ?
C20 C21 C22 C23 -177.7(10) . . . . ?
C33 N8 B2 N10 -106.6(11) . . . . ?
C65 C64 C63 C62 1(2) . . . . ?
C51 C50 C55 C54 0.5(15) . . . . ?
C51 C52 C53 C54 0.7(17) . . . . ?
C55 C50 C51 C52 0.2(15) . . . . ?
C10 C11 C12 C13 -179.8(12) . . . . ?
C11 N1 N2 C13 0.8(13) . . . . ?
C11 N1 N2 B1 -180.0(10) . . . . ?
C11 C12 C13 N2 1.0(15) . . . . ?
C11 C12 C13 C14 -177.1(14) . . . . ?
C21 N5 N6 C23 -0.1(10) . . . . ?
C21 N5 N6 B1 179.9(8) . . . . ?
C60 P1 C50 C51 -175.3(8) . . . . ?
C60 P1 C50 C55 14.1(10) . . . . ?
C60 P1 C40 C45 -117.8(9) . . . . ?
C60 P1 C40 C41 62.5(8) . . . . ?
C60 C65 C64 C63 0.5(19) . . . . ?
C23 N6 B1 N4 118.3(10) . . . . ?
C23 N6 B1 N2 -123.5(10) . . . . ?
C40 P1 C50 C51 78.4(8) . . . . ?
C40 P1 C50 C55 -92.2(9) . . . . ?
C40 P1 C60 C61 -143.0(8) . . . . ?
C40 P1 C60 C65 37.2(9) . . . . ?
C40 C45 C44 C43 -0.8(16) . . . . ?
C40 C41 C42 C43 -1.0(16) . . . . ?
C53 C52 C51 C50 -0.7(16) . . . . ?
C64 C65 C60 P1 179.2(9) . . . . ?
C64 C65 C60 C61 -0.6(17) . . . . ?
C44 C45 C40 P1 -175.9(8) . . . . ?
C44 C45 C40 C41 3.7(15) . . . . ?
C44 C43 C42 C41 4.0(18) . . . . ?
B2 N10 C38 C37 -172.1(10) . . . . ?
B2 N10 C38 C39 9.9(17) . . . . ?
B2 N8 C33 C32 167.3(10) . . . . ?
B2 N8 C33 C34 -12.7(16) . . . . ?
C13 N2 B1 N4 -127.0(12) . . . . ?
C13 N2 B1 N6 115.4(13) . . . . ?
C18 N4 B1 N6 -116.2(11) . . . . ?
C18 N4 B1 N2 125.4(10) . . . . ?
C42 C43 C44 C45 -3.1(17) . . . . ?
C24 C23 C22 C21 -179.1(10) . . . . ?
B1 N4 C18 C17 177.7(10) . . . . ?
B1 N4 C18 C19 -1.2(17) . . . . ?
B1 N6 C23 C22 -179.5(9) . . . . ?
B1 N6 C23 C24 -0.9(15) . . . . ?
B1 N2 C13 C12 179.8(12) . . . . ?
B1 N2 C13 C14 -2(2) . . . . ?
C63 C62 C61 C60 1.3(16) . . . . ?


_ins_header                      
;
TITL LB010_scale in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  10.132171  14.701748  19.341631 103.7940 102.4218 106.4867
ZERR    2.00   0.000588   0.000847   0.000657   0.0039   0.0040   0.0051
LATT  1
SFAC C H B N O P W Pt
UNIT 92.00 106.00 4.00 20.00 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 1.568
_oxdiff_exptl_absorpt_empirical_full_min 0.499
####################################################################### 
# 
# 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_[10b]+
_database_code_depnum_ccdc_archive 'CCDC 1997716'
loop_
_audit_author_name
_audit_author_address
'Anthony Hill'
;Australian national University
Australia
;
_audit_update_record             
;
2020-04-18 deposited with the CCDC.	2020-05-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_[10b]+              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         21 Note  
RESPONSE: Beamstop.
;
# end Validation Reply Form
_audit_creation_date             2020-04-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H61 B N8 O2 P Pt W, F6 P'
_chemical_formula_sum            'C54 H61 B F6 N8 O2 P2 Pt W'
_chemical_formula_weight         1419.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C54  H58  B1  N8  O2  F6  P2  W1  Pt1  '
_chemical_oxdiff_usercomment     'Vap. Diff, 5 degC, MeCN/Et2O'
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'
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                   11.6701(3)
_cell_length_b                   11.7291(4)
_cell_length_c                   21.3711(7)
_cell_angle_alpha                79.857(3)
_cell_angle_beta                 86.505(2)
_cell_angle_gamma                75.021(2)
_cell_volume                     2781.34(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15040
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.3610
_cell_measurement_theta_min      3.7110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.704
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92537
_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            'lustrous dark red'
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -4 28 0.0740
3 3 -28 0.0535
13 -6 3 0.1499
-14 5 -1 0.1279
12 14 -1 0.0653
-13 -12 1 0.0837
0 -16 -1 0.0981
0 0 30 0.0582

_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.127
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
-1.7865 -3.7939 27.5836 0.2332 0.9717 0.0386
3.3879 3.1603 -27.6183 -0.2305 -0.9605 -0.1556
13.2265 -5.7668 2.9798 0.0499 0.2085 -0.9767
-13.5404 5.4998 -0.5791 -0.0299 -0.1252 0.9917
11.7886 13.7804 -0.9877 -0.9517 -0.1766 -0.2514
-13.2692 -12.3853 1.3831 0.9066 0.1682 0.3871
0.0420 -15.8465 -1.3833 0.8336 0.1544 -0.5303
-0.3475 -0.3841 29.5142 0.0260 0.9972 0.0694

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.810
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28341
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.724
_diffrn_reflns_theta_min         3.308
_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 0.810
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  28.00   1.00   25.00    --  -10.52 -99.00 -30.00   43
  2  ω    -30.00  -4.00   1.00   25.00    --  -10.52  77.00 -60.00   26
  3  ω    -11.00  15.00   1.00   25.00    --  -10.52 -99.00 120.00   26
  4  ω     17.00  51.00   1.00   25.00    --   10.91 -99.00 -90.00   34
  5  ω    -47.00  33.00   1.00   25.00    --   10.91 -57.00  90.00   80
  6  ω    -61.00  85.00   1.00   25.00    --   10.91   0.00 120.00  146
;
_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      -0.0191788000
_diffrn_orient_matrix_UB_12      -0.0526537000
_diffrn_orient_matrix_UB_13      -0.0000306000
_diffrn_orient_matrix_UB_21      0.0026588000
_diffrn_orient_matrix_UB_22      -0.0126745000
_diffrn_orient_matrix_UB_23      0.0336551000
_diffrn_orient_matrix_UB_31      -0.0598725000
_diffrn_orient_matrix_UB_32      0.0331264000
_diffrn_orient_matrix_UB_33      0.0020793000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                11075
_reflns_number_total             12829
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_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 1.171.40.36a (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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.186
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         12829
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.135
_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)+6.8192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0614
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B1-H1
 1.15 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C16(H16), C20(H20), C21(H21), C27(H27), C30(H30), C36(H36),
 C37(H37), 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)
3.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C)
;
_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 0.67059(2) 0.51699(2) 0.24211(2) 0.01360(4) Uani 1 1 d . . . . .
W1 W 0.77503(2) 0.24633(2) 0.16183(2) 0.01539(4) Uani 1 1 d . . . . .
P1 P 0.58586(8) 0.63352(9) 0.15359(5) 0.0149(2) Uani 1 1 d . . . . .
O1 O 0.8804(3) 0.3651(3) 0.03683(16) 0.0328(8) Uani 1 1 d . . . . .
O2 O 0.5294(3) 0.2903(3) 0.09730(16) 0.0307(8) Uani 1 1 d . . . . .
N1 N 0.8382(3) 0.0667(3) 0.12339(17) 0.0233(8) Uani 1 1 d . . . . .
N2 N 0.9056(3) -0.0310(3) 0.16164(18) 0.0266(9) Uani 1 1 d . . . . .
N3 N 0.7271(3) 0.1261(3) 0.24535(16) 0.0174(7) Uani 1 1 d . . . . .
N4 N 0.7986(3) 0.0127(3) 0.26338(17) 0.0226(8) Uani 1 1 d . . . . .
N5 N 0.9538(3) 0.1816(3) 0.20563(17) 0.0197(7) Uani 1 1 d . . . . .
N6 N 0.9926(3) 0.0651(3) 0.23621(17) 0.0213(8) Uani 1 1 d . . . . .
N7 N 0.7594(3) 0.4103(3) 0.32301(15) 0.0149(7) Uani 1 1 d . . . . .
N8 N 0.6146(3) 0.6240(3) 0.31564(15) 0.0151(7) Uani 1 1 d . . . . .
C1 C 0.7235(3) 0.3882(4) 0.19260(18) 0.0165(8) Uani 1 1 d . . . . .
C2 C 0.8397(4) 0.3238(4) 0.0828(2) 0.0222(9) Uani 1 1 d . . . . .
C3 C 0.6183(3) 0.2771(3) 0.1210(2) 0.0176(8) Uani 1 1 d . . . . .
C4 C 0.7734(5) 0.1175(5) 0.0102(2) 0.0413(13) Uani 1 1 d . . . . .
H4A H 0.808101 0.183899 -0.002919 0.062 Uiso 1 1 calc R U . . .
H4B H 0.691690 0.146605 0.022008 0.062 Uiso 1 1 calc R U . . .
H4C H 0.778264 0.073741 -0.024243 0.062 Uiso 1 1 calc R U . . .
C5 C 0.8387(4) 0.0371(4) 0.0658(2) 0.0314(11) Uani 1 1 d . . . . .
C6 C 0.9078(5) -0.0805(5) 0.0668(3) 0.0460(15) Uani 1 1 d . . . . .
H6 H 0.923185 -0.122938 0.033064 0.055 Uiso 1 1 calc R U . . .
C7 C 0.9481(5) -0.1200(4) 0.1277(3) 0.0399(13) Uani 1 1 d . . . . .
C8 C 1.0260(6) -0.2395(5) 0.1563(3) 0.061(2) Uani 1 1 d . . . . .
H8A H 1.092245 -0.227389 0.176438 0.092 Uiso 1 1 calc R U . . .
H8B H 1.054389 -0.286462 0.123370 0.092 Uiso 1 1 calc R U . . .
H8C H 0.981121 -0.280690 0.187212 0.092 Uiso 1 1 calc R U . . .
C9 C 0.5298(4) 0.2441(4) 0.2784(2) 0.0306(11) Uani 1 1 d . . . . .
H9A H 0.557572 0.309431 0.287681 0.046 Uiso 1 1 calc R U . . .
H9B H 0.467272 0.230634 0.307776 0.046 Uiso 1 1 calc R U . . .
H9C H 0.500394 0.263178 0.235809 0.046 Uiso 1 1 calc R U . . .
C10 C 0.6297(4) 0.1338(4) 0.2843(2) 0.0248(10) Uani 1 1 d . . . . .
C11 C 0.6400(4) 0.0273(4) 0.3257(2) 0.0334(11) Uani 1 1 d . . . . .
H11 H 0.585034 0.009579 0.356787 0.040 Uiso 1 1 calc R U . . .
C12 C 0.7470(4) -0.0478(4) 0.3124(2) 0.0296(11) Uani 1 1 d . . . . .
C13 C 0.8014(4) -0.1748(4) 0.3396(3) 0.0420(13) Uani 1 1 d . . . . .
H13A H 0.801072 -0.224634 0.308437 0.063 Uiso 1 1 calc R U . . .
H13B H 0.756519 -0.198719 0.376457 0.063 Uiso 1 1 calc R U . . .
H13C H 0.881544 -0.183174 0.351350 0.063 Uiso 1 1 calc R U . . .
C14 C 1.0218(4) 0.3683(4) 0.1923(3) 0.0329(11) Uani 1 1 d . . . . .
H14A H 1.023205 0.382717 0.146633 0.049 Uiso 1 1 calc R U . . .
H14B H 1.086042 0.392519 0.207535 0.049 Uiso 1 1 calc R U . . .
H14C H 0.947831 0.413343 0.207518 0.049 Uiso 1 1 calc R U . . .
C15 C 1.0348(3) 0.2384(4) 0.2157(2) 0.0239(9) Uani 1 1 d . . . . .
C16 C 1.1262(4) 0.1590(4) 0.2523(2) 0.0283(10) Uani 1 1 d . . . . .
H16 H 1.193490 0.175793 0.265689 0.034 Uiso 1 1 calc R U . . .
C17 C 1.0970(4) 0.0514(4) 0.2645(2) 0.0260(10) Uani 1 1 d . . . . .
C18 C 1.1614(4) -0.0640(4) 0.3024(3) 0.0375(12) Uani 1 1 d . . . . .
H18A H 1.107060 -0.095627 0.331575 0.056 Uiso 1 1 calc R U . . .
H18B H 1.223333 -0.050822 0.325633 0.056 Uiso 1 1 calc R U . . .
H18C H 1.195421 -0.119932 0.274344 0.056 Uiso 1 1 calc R U . . .
C20 C 0.8281(4) 0.2998(4) 0.3246(2) 0.0224(9) Uani 1 1 d . . . . .
H20 H 0.823231 0.259100 0.291599 0.027 Uiso 1 1 calc R U . . .
C21 C 0.9063(4) 0.2432(4) 0.3730(2) 0.0227(9) Uani 1 1 d . . . . .
H21 H 0.950207 0.164838 0.372887 0.027 Uiso 1 1 calc R U . . .
C22 C 0.9198(3) 0.3024(3) 0.42187(19) 0.0165(8) Uani 1 1 d . . . . .
C23 C 1.0132(3) 0.2440(4) 0.4725(2) 0.0198(9) Uani 1 1 d . . . . .
C24 C 1.1239(4) 0.1688(4) 0.4438(2) 0.0338(12) Uani 1 1 d . . . . .
H24A H 1.103385 0.106626 0.426482 0.051 Uiso 1 1 calc R U . . .
H24B H 1.181879 0.133582 0.476257 0.051 Uiso 1 1 calc R U . . .
H24C H 1.156021 0.218772 0.410650 0.051 Uiso 1 1 calc R U . . .
C25 C 0.9590(4) 0.1646(4) 0.5234(2) 0.0313(11) Uani 1 1 d . . . . .
H25A H 0.895499 0.213534 0.544958 0.047 Uiso 1 1 calc R U . . .
H25B H 1.018610 0.119391 0.553478 0.047 Uiso 1 1 calc R U . . .
H25C H 0.928675 0.110785 0.503998 0.047 Uiso 1 1 calc R U . . .
C26 C 1.0498(4) 0.3394(4) 0.5016(2) 0.0274(10) Uani 1 1 d . . . . .
H26A H 1.075654 0.394279 0.468391 0.041 Uiso 1 1 calc R U . . .
H26B H 1.113528 0.301499 0.530541 0.041 Uiso 1 1 calc R U . . .
H26C H 0.983357 0.382078 0.524019 0.041 Uiso 1 1 calc R U . . .
C27 C 0.8411(3) 0.4147(3) 0.42181(19) 0.0168(8) Uani 1 1 d . . . . .
H27 H 0.842420 0.455983 0.455027 0.020 Uiso 1 1 calc R U . . .
C28 C 0.7619(3) 0.4651(3) 0.37365(19) 0.0163(8) Uani 1 1 d . . . . .
C29 C 0.6668(3) 0.5769(3) 0.37293(19) 0.0146(8) Uani 1 1 d . . . . .
C30 C 0.6274(3) 0.6239(3) 0.42772(19) 0.0165(8) Uani 1 1 d . . . . .
H30 H 0.666276 0.589590 0.465798 0.020 Uiso 1 1 calc R U . . .
C31 C 0.5298(3) 0.7227(3) 0.42614(19) 0.0156(8) Uani 1 1 d . . . . .
C32 C 0.4797(3) 0.7688(4) 0.4870(2) 0.0192(9) Uani 1 1 d . . . . .
C33 C 0.5773(4) 0.8024(4) 0.5195(2) 0.0294(11) Uani 1 1 d . . . . .
H33A H 0.640847 0.732383 0.531070 0.044 Uiso 1 1 calc R U . . .
H33B H 0.545135 0.834618 0.556960 0.044 Uiso 1 1 calc R U . . .
H33C H 0.606918 0.861230 0.490719 0.044 Uiso 1 1 calc R U . . .
C34 C 0.3748(4) 0.8788(4) 0.4742(2) 0.0299(11) Uani 1 1 d . . . . .
H34A H 0.399480 0.940970 0.445451 0.045 Uiso 1 1 calc R U . . .
H34B H 0.347388 0.906485 0.513454 0.045 Uiso 1 1 calc R U . . .
H34C H 0.311797 0.857891 0.455629 0.045 Uiso 1 1 calc R U . . .
C35 C 0.4368(4) 0.6694(4) 0.5308(2) 0.0299(11) Uani 1 1 d . . . . .
H35A H 0.378218 0.646817 0.509386 0.045 Uiso 1 1 calc R U . . .
H35B H 0.402642 0.697854 0.568896 0.045 Uiso 1 1 calc R U . . .
H35C H 0.502729 0.601292 0.541453 0.045 Uiso 1 1 calc R U . . .
C36 C 0.4794(3) 0.7711(4) 0.3675(2) 0.0212(9) Uani 1 1 d . . . . .
H36 H 0.416219 0.839007 0.363463 0.025 Uiso 1 1 calc R U . . .
C37 C 0.5224(3) 0.7193(4) 0.3146(2) 0.0204(9) Uani 1 1 d . . . . .
H37 H 0.484917 0.752828 0.276064 0.024 Uiso 1 1 calc R U . . .
C40 C 0.5166(3) 0.7894(4) 0.16072(19) 0.0189(9) Uani 1 1 d . . . . .
C41 C 0.5911(4) 0.8607(4) 0.1680(2) 0.0255(10) Uani 1 1 d . . . . .
H41 H 0.672760 0.828521 0.169055 0.031 Uiso 1 1 calc R U . . .
C42 C 0.5446(4) 0.9798(4) 0.1737(2) 0.0334(11) Uani 1 1 d . . . . .
H42 H 0.594925 1.026981 0.179142 0.040 Uiso 1 1 calc R U . . .
C43 C 0.4247(5) 1.0279(4) 0.1713(2) 0.0350(12) Uani 1 1 d . . . . .
H43 H 0.393706 1.107622 0.175480 0.042 Uiso 1 1 calc R U . . .
C44 C 0.3497(4) 0.9588(4) 0.1626(2) 0.0330(11) Uani 1 1 d . . . . .
H44 H 0.268372 0.992578 0.159965 0.040 Uiso 1 1 calc R U . . .
C45 C 0.3951(4) 0.8389(4) 0.1578(2) 0.0241(9) Uani 1 1 d . . . . .
H45 H 0.344319 0.791999 0.152659 0.029 Uiso 1 1 calc R U . . .
C50 C 0.6832(3) 0.6590(4) 0.08622(19) 0.0185(8) Uani 1 1 d . . . . .
C51 C 0.8033(4) 0.6055(4) 0.0878(2) 0.0245(10) Uani 1 1 d . . . . .
H51 H 0.835383 0.551780 0.123513 0.029 Uiso 1 1 calc R U . . .
C52 C 0.8768(4) 0.6311(4) 0.0364(2) 0.0324(11) Uani 1 1 d . . . . .
H52 H 0.957576 0.594427 0.038104 0.039 Uiso 1 1 calc R U . . .
C53 C 0.8310(4) 0.7097(4) -0.0164(2) 0.0315(11) Uani 1 1 d . . . . .
H53 H 0.880593 0.726158 -0.050636 0.038 Uiso 1 1 calc R U . . .
C54 C 0.7101(4) 0.7652(4) -0.0189(2) 0.0318(11) Uani 1 1 d . . . . .
H54 H 0.678612 0.818142 -0.055057 0.038 Uiso 1 1 calc R U . . .
C55 C 0.6373(4) 0.7414(4) 0.0324(2) 0.0270(10) Uani 1 1 d . . . . .
H55 H 0.557012 0.780428 0.031215 0.032 Uiso 1 1 calc R U . . .
C60 C 0.4673(3) 0.5785(4) 0.1289(2) 0.0180(8) Uani 1 1 d . . . . .
C61 C 0.4422(4) 0.5800(4) 0.0660(2) 0.0237(9) Uani 1 1 d . . . . .
H61 H 0.490077 0.607156 0.033451 0.028 Uiso 1 1 calc R U . . .
C62 C 0.3458(4) 0.5413(4) 0.0518(2) 0.0295(11) Uani 1 1 d . . . . .
H62 H 0.329850 0.541330 0.009651 0.035 Uiso 1 1 calc R U . . .
C63 C 0.2740(4) 0.5028(4) 0.0996(2) 0.0329(12) Uani 1 1 d . . . . .
H63 H 0.208463 0.478451 0.089635 0.040 Uiso 1 1 calc R U . . .
C64 C 0.2982(4) 0.4998(4) 0.1623(2) 0.0314(11) Uani 1 1 d . . . . .
H64 H 0.249658 0.472923 0.194568 0.038 Uiso 1 1 calc R U . . .
C65 C 0.3955(4) 0.5373(4) 0.1770(2) 0.0255(10) Uani 1 1 d . . . . .
H65 H 0.412546 0.534649 0.219307 0.031 Uiso 1 1 calc R U . . .
B1 B 0.9211(4) -0.0272(4) 0.2319(3) 0.0249(11) Uani 1 1 d D . . . .
H1 H 0.973(3) -0.118(2) 0.2567(19) 0.030 Uiso 1 1 d D U . . .
P2 P 0.24014(12) 0.55986(13) 0.35623(7) 0.0395(3) Uani 1 1 d . . . . .
F1 F 0.2465(3) 0.4876(3) 0.42677(16) 0.0612(10) Uani 1 1 d . . . . .
F2 F 0.2355(4) 0.6372(4) 0.28744(17) 0.0936(16) Uani 1 1 d . . . . .
F3 F 0.2542(3) 0.6724(3) 0.3851(2) 0.0748(11) Uani 1 1 d . . . . .
F4 F 0.2299(4) 0.4492(4) 0.3283(2) 0.0948(15) Uani 1 1 d . . . . .
F5 F 0.3799(3) 0.5169(3) 0.34899(18) 0.0660(11) Uani 1 1 d . . . . .
F6 F 0.1019(3) 0.6058(4) 0.36349(18) 0.0823(13) Uani 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 P1 2.2458(10) . ?
Pt1 N7 2.101(3) . ?
Pt1 N8 2.149(3) . ?
Pt1 C1 1.945(4) . ?
W1 N1 2.322(3) . ?
W1 N3 2.211(3) . ?
W1 N5 2.230(3) . ?
W1 C1 1.839(4) . ?
W1 C2 1.976(5) . ?
W1 C3 1.995(4) . ?
P1 C40 1.827(4) . ?
P1 C50 1.810(4) . ?
P1 C60 1.811(4) . ?
O1 C2 1.149(5) . ?
O2 C3 1.144(5) . ?
N1 N2 1.372(5) . ?
N1 C5 1.335(5) . ?
N2 C7 1.347(5) . ?
N2 B1 1.534(6) . ?
N3 N4 1.378(4) . ?
N3 C10 1.361(5) . ?
N4 C12 1.357(6) . ?
N4 B1 1.537(6) . ?
N5 N6 1.379(5) . ?
N5 C15 1.336(5) . ?
N6 C17 1.352(5) . ?
N6 B1 1.546(6) . ?
N7 C20 1.333(5) . ?
N7 C28 1.358(5) . ?
N8 C29 1.362(5) . ?
N8 C37 1.334(5) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.492(7) . ?
C5 C6 1.404(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.371(7) . ?
C7 C8 1.507(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C10 1.493(6) . ?
C10 C11 1.380(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(7) . ?
C12 C13 1.487(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C15 1.488(6) . ?
C15 C16 1.395(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.368(6) . ?
C17 C18 1.489(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C21 1.379(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(6) . ?
C22 C23 1.523(5) . ?
C22 C27 1.397(5) . ?
C23 C24 1.526(6) . ?
C23 C25 1.522(6) . ?
C23 C26 1.532(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C28 1.372(5) . ?
C28 C29 1.481(5) . ?
C29 C30 1.385(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.397(5) . ?
C31 C32 1.523(5) . ?
C31 C36 1.381(6) . ?
C32 C33 1.536(6) . ?
C32 C34 1.529(5) . ?
C32 C35 1.530(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C37 1.383(6) . ?
C37 H37 0.9300 . ?
C40 C41 1.384(6) . ?
C40 C45 1.387(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.385(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.367(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.377(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.389(6) . ?
C45 H45 0.9300 . ?
C50 C51 1.379(6) . ?
C50 C55 1.400(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.389(6) . ?
C52 H52 0.9300 . ?
C52 C53 1.364(7) . ?
C53 H53 0.9300 . ?
C53 C54 1.393(7) . ?
C54 H54 0.9300 . ?
C54 C55 1.380(6) . ?
C55 H55 0.9300 . ?
C60 C61 1.389(6) . ?
C60 C65 1.387(6) . ?
C61 H61 0.9300 . ?
C61 C62 1.385(6) . ?
C62 H62 0.9300 . ?
C62 C63 1.371(7) . ?
C63 H63 0.9300 . ?
C63 C64 1.380(7) . ?
C64 H64 0.9300 . ?
C64 C65 1.390(6) . ?
C65 H65 0.9300 . ?
B1 H1 1.140(19) . ?
P2 F1 1.590(3) . ?
P2 F2 1.582(4) . ?
P2 F3 1.601(4) . ?
P2 F4 1.555(4) . ?
P2 F5 1.585(3) . ?
P2 F6 1.571(3) . ?

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
N7 Pt1 P1 176.62(9) . . ?
N7 Pt1 N8 76.12(12) . . ?
N8 Pt1 P1 104.66(9) . . ?
C1 Pt1 P1 87.75(12) . . ?
C1 Pt1 N7 91.86(14) . . ?
C1 Pt1 N8 166.10(14) . . ?
N3 W1 N1 81.26(12) . . ?
N3 W1 N5 82.44(12) . . ?
N5 W1 N1 81.26(12) . . ?
C1 W1 N1 179.38(15) . . ?
C1 W1 N3 98.30(14) . . ?
C1 W1 N5 99.13(15) . . ?
C1 W1 C2 92.63(17) . . ?
C1 W1 C3 89.57(16) . . ?
C2 W1 N1 87.84(15) . . ?
C2 W1 N3 168.38(14) . . ?
C2 W1 N5 91.96(15) . . ?
C2 W1 C3 90.52(17) . . ?
C3 W1 N1 90.02(14) . . ?
C3 W1 N3 93.50(14) . . ?
C3 W1 N5 170.84(14) . . ?
C40 P1 Pt1 115.53(13) . . ?
C50 P1 Pt1 116.96(13) . . ?
C50 P1 C40 98.53(19) . . ?
C50 P1 C60 109.23(19) . . ?
C60 P1 Pt1 110.74(14) . . ?
C60 P1 C40 104.63(18) . . ?
N2 N1 W1 118.8(3) . . ?
C5 N1 W1 133.3(3) . . ?
C5 N1 N2 107.0(3) . . ?
N1 N2 B1 120.2(3) . . ?
C7 N2 N1 109.6(4) . . ?
C7 N2 B1 130.2(4) . . ?
N4 N3 W1 120.6(2) . . ?
C10 N3 W1 133.3(3) . . ?
C10 N3 N4 105.8(3) . . ?
N3 N4 B1 120.9(3) . . ?
C12 N4 N3 110.2(3) . . ?
C12 N4 B1 128.8(4) . . ?
N6 N5 W1 120.6(2) . . ?
C15 N5 W1 132.3(3) . . ?
C15 N5 N6 106.7(3) . . ?
N5 N6 B1 120.1(3) . . ?
C17 N6 N5 109.4(3) . . ?
C17 N6 B1 130.4(4) . . ?
C20 N7 Pt1 124.6(3) . . ?
C20 N7 C28 117.7(3) . . ?
C28 N7 Pt1 116.9(3) . . ?
C29 N8 Pt1 115.3(2) . . ?
C37 N8 Pt1 127.2(3) . . ?
C37 N8 C29 116.5(3) . . ?
W1 C1 Pt1 168.2(2) . . ?
O1 C2 W1 177.5(4) . . ?
O2 C3 W1 177.4(3) . . ?
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 124.4(4) . . ?
N1 C5 C6 109.3(4) . . ?
C6 C5 C4 126.3(4) . . ?
C5 C6 H6 127.0 . . ?
C7 C6 C5 106.0(4) . . ?
C7 C6 H6 127.0 . . ?
N2 C7 C6 108.1(4) . . ?
N2 C7 C8 122.5(5) . . ?
C6 C7 C8 129.4(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
N3 C10 C9 121.7(4) . . ?
N3 C10 C11 109.7(4) . . ?
C11 C10 C9 128.7(4) . . ?
C10 C11 H11 126.4 . . ?
C12 C11 C10 107.1(4) . . ?
C12 C11 H11 126.4 . . ?
N4 C12 C11 107.3(4) . . ?
N4 C12 C13 122.0(4) . . ?
C11 C12 C13 130.6(5) . . ?
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 122.8(4) . . ?
N5 C15 C16 109.7(4) . . ?
C16 C15 C14 127.5(4) . . ?
C15 C16 H16 126.9 . . ?
C17 C16 C15 106.2(4) . . ?
C17 C16 H16 126.9 . . ?
N6 C17 C16 108.1(4) . . ?
N6 C17 C18 122.7(4) . . ?
C16 C17 C18 129.3(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N7 C20 H20 118.6 . . ?
N7 C20 C21 122.8(4) . . ?
C21 C20 H20 118.6 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.5(4) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 120.7(3) . . ?
C21 C22 C27 115.6(4) . . ?
C27 C22 C23 123.7(3) . . ?
C22 C23 C24 110.7(3) . . ?
C22 C23 C26 110.6(3) . . ?
C24 C23 C26 108.0(4) . . ?
C25 C23 C22 107.5(3) . . ?
C25 C23 C24 109.8(4) . . ?
C25 C23 C26 110.2(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27 119.4 . . ?
C28 C27 C22 121.2(4) . . ?
C28 C27 H27 119.4 . . ?
N7 C28 C27 121.6(3) . . ?
N7 C28 C29 113.2(3) . . ?
C27 C28 C29 125.0(4) . . ?
N8 C29 C28 115.1(3) . . ?
N8 C29 C30 122.5(3) . . ?
C30 C29 C28 122.2(4) . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(4) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C32 120.7(4) . . ?
C36 C31 C30 116.4(4) . . ?
C36 C31 C32 122.9(3) . . ?
C31 C32 C33 109.3(3) . . ?
C31 C32 C34 112.0(3) . . ?
C31 C32 C35 108.4(3) . . ?
C34 C32 C33 108.7(3) . . ?
C34 C32 C35 108.4(3) . . ?
C35 C32 C33 110.1(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36 119.8 . . ?
C31 C36 C37 120.4(4) . . ?
C37 C36 H36 119.8 . . ?
N8 C37 C36 123.8(4) . . ?
N8 C37 H37 118.1 . . ?
C36 C37 H37 118.1 . . ?
C41 C40 P1 117.3(3) . . ?
C41 C40 C45 119.4(4) . . ?
C45 C40 P1 123.3(3) . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.3(4) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(5) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.3(4) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(4) . . ?
C45 C44 H44 119.9 . . ?
C40 C45 C44 119.8(4) . . ?
C40 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C51 C50 P1 122.0(3) . . ?
C51 C50 C55 118.6(4) . . ?
C55 C50 P1 119.3(3) . . ?
C50 C51 H51 119.7 . . ?
C50 C51 C52 120.7(4) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.4(4) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0(4) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.7(4) . . ?
C55 C54 H54 120.1 . . ?
C50 C55 H55 119.7 . . ?
C54 C55 C50 120.6(4) . . ?
C54 C55 H55 119.7 . . ?
C61 C60 P1 124.4(3) . . ?
C65 C60 P1 116.2(3) . . ?
C65 C60 C61 119.4(4) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 C60 120.1(4) . . ?
C62 C61 H61 119.9 . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.2(4) . . ?
C63 C62 H62 119.9 . . ?
C62 C63 H63 119.8 . . ?
C62 C63 C64 120.5(4) . . ?
C64 C63 H63 119.8 . . ?
C63 C64 H64 120.1 . . ?
C63 C64 C65 119.7(5) . . ?
C65 C64 H64 120.1 . . ?
C60 C65 C64 120.1(4) . . ?
C60 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
N2 B1 N4 109.4(4) . . ?
N2 B1 N6 108.8(4) . . ?
N2 B1 H1 110(2) . . ?
N4 B1 N6 108.8(3) . . ?
N4 B1 H1 112(2) . . ?
N6 B1 H1 108(2) . . ?
F1 P2 F3 88.0(2) . . ?
F2 P2 F1 177.0(3) . . ?
F2 P2 F3 89.0(3) . . ?
F2 P2 F5 89.3(2) . . ?
F4 P2 F1 91.8(3) . . ?
F4 P2 F2 91.1(3) . . ?
F4 P2 F3 178.6(2) . . ?
F4 P2 F5 88.8(2) . . ?
F4 P2 F6 92.6(3) . . ?
F5 P2 F1 90.30(19) . . ?
F5 P2 F3 89.7(2) . . ?
F6 P2 F1 90.2(2) . . ?
F6 P2 F2 90.2(2) . . ?
F6 P2 F3 88.8(2) . . ?
F6 P2 F5 178.5(3) . . ?

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 C40 C41 69.3(4) . . . . ?
Pt1 P1 C40 C45 -112.2(3) . . . . ?
Pt1 P1 C50 C51 2.8(4) . . . . ?
Pt1 P1 C50 C55 -172.9(3) . . . . ?
Pt1 P1 C60 C61 -142.5(3) . . . . ?
Pt1 P1 C60 C65 40.2(3) . . . . ?
Pt1 N7 C20 C21 164.4(3) . . . . ?
Pt1 N7 C28 C27 -162.9(3) . . . . ?
Pt1 N7 C28 C29 21.3(4) . . . . ?
Pt1 N8 C29 C28 5.5(4) . . . . ?
Pt1 N8 C29 C30 -169.2(3) . . . . ?
Pt1 N8 C37 C36 168.3(3) . . . . ?
W1 N1 N2 C7 -170.6(3) . . . . ?
W1 N1 N2 B1 10.1(5) . . . . ?
W1 N1 C5 C4 -12.4(8) . . . . ?
W1 N1 C5 C6 168.7(4) . . . . ?
W1 N3 N4 C12 -175.1(3) . . . . ?
W1 N3 N4 B1 8.4(5) . . . . ?
W1 N3 C10 C9 -5.1(6) . . . . ?
W1 N3 C10 C11 173.7(3) . . . . ?
W1 N5 N6 C17 -173.4(3) . . . . ?
W1 N5 N6 B1 9.1(5) . . . . ?
W1 N5 C15 C14 -5.4(7) . . . . ?
W1 N5 C15 C16 172.4(3) . . . . ?
P1 C40 C41 C42 180.0(4) . . . . ?
P1 C40 C45 C44 -178.9(4) . . . . ?
P1 C50 C51 C52 -176.9(4) . . . . ?
P1 C50 C55 C54 178.1(4) . . . . ?
P1 C60 C61 C62 -176.8(3) . . . . ?
P1 C60 C65 C64 176.3(3) . . . . ?
N1 N2 C7 C6 -0.2(6) . . . . ?
N1 N2 C7 C8 179.7(5) . . . . ?
N1 N2 B1 N4 52.3(5) . . . . ?
N1 N2 B1 N6 -66.4(5) . . . . ?
N1 C5 C6 C7 0.2(7) . . . . ?
N2 N1 C5 C4 178.5(5) . . . . ?
N2 N1 C5 C6 -0.4(6) . . . . ?
N3 W1 C1 Pt1 18.6(11) . . . . ?
N3 N4 C12 C11 0.6(5) . . . . ?
N3 N4 C12 C13 176.9(4) . . . . ?
N3 N4 B1 N2 -65.5(5) . . . . ?
N3 N4 B1 N6 53.2(5) . . . . ?
N3 C10 C11 C12 0.5(5) . . . . ?
N4 N3 C10 C9 -178.9(4) . . . . ?
N4 N3 C10 C11 -0.1(5) . . . . ?
N5 W1 C1 Pt1 -65.0(11) . . . . ?
N5 N6 C17 C16 0.0(5) . . . . ?
N5 N6 C17 C18 179.0(4) . . . . ?
N5 N6 B1 N2 55.7(5) . . . . ?
N5 N6 B1 N4 -63.4(5) . . . . ?
N5 C15 C16 C17 -0.4(5) . . . . ?
N6 N5 C15 C14 -177.4(4) . . . . ?
N6 N5 C15 C16 0.4(5) . . . . ?
N7 C20 C21 C22 -2.5(7) . . . . ?
N7 C28 C29 N8 -17.3(5) . . . . ?
N7 C28 C29 C30 157.4(4) . . . . ?
N8 C29 C30 C31 0.8(6) . . . . ?
C2 W1 C1 Pt1 -157.4(11) . . . . ?
C3 W1 C1 Pt1 112.1(11) . . . . ?
C4 C5 C6 C7 -178.6(5) . . . . ?
C5 N1 N2 C7 0.4(5) . . . . ?
C5 N1 N2 B1 -178.9(4) . . . . ?
C5 C6 C7 N2 0.0(7) . . . . ?
C5 C6 C7 C8 -180.0(6) . . . . ?
C7 N2 B1 N4 -126.8(5) . . . . ?
C7 N2 B1 N6 114.5(5) . . . . ?
C9 C10 C11 C12 179.1(4) . . . . ?
C10 N3 N4 C12 -0.3(4) . . . . ?
C10 N3 N4 B1 -176.9(4) . . . . ?
C10 C11 C12 N4 -0.7(5) . . . . ?
C10 C11 C12 C13 -176.5(5) . . . . ?
C12 N4 B1 N2 118.7(5) . . . . ?
C12 N4 B1 N6 -122.6(5) . . . . ?
C14 C15 C16 C17 177.3(5) . . . . ?
C15 N5 N6 C17 -0.2(5) . . . . ?
C15 N5 N6 B1 -177.7(4) . . . . ?
C15 C16 C17 N6 0.3(5) . . . . ?
C15 C16 C17 C18 -178.6(5) . . . . ?
C17 N6 B1 N2 -121.2(5) . . . . ?
C17 N6 B1 N4 119.7(5) . . . . ?
C20 N7 C28 C27 6.8(6) . . . . ?
C20 N7 C28 C29 -169.1(4) . . . . ?
C20 C21 C22 C23 -175.0(4) . . . . ?
C20 C21 C22 C27 6.8(6) . . . . ?
C21 C22 C23 C24 35.1(6) . . . . ?
C21 C22 C23 C25 -84.9(5) . . . . ?
C21 C22 C23 C26 154.8(4) . . . . ?
C21 C22 C27 C28 -4.4(6) . . . . ?
C22 C27 C28 N7 -2.3(6) . . . . ?
C22 C27 C28 C29 173.0(4) . . . . ?
C23 C22 C27 C28 177.4(4) . . . . ?
C27 C22 C23 C24 -146.8(4) . . . . ?
C27 C22 C23 C25 93.2(5) . . . . ?
C27 C22 C23 C26 -27.1(5) . . . . ?
C27 C28 C29 N8 167.0(4) . . . . ?
C27 C28 C29 C30 -18.3(6) . . . . ?
C28 N7 C20 C21 -4.4(6) . . . . ?
C28 C29 C30 C31 -173.6(4) . . . . ?
C29 N8 C37 C36 0.4(6) . . . . ?
C29 C30 C31 C32 175.0(4) . . . . ?
C29 C30 C31 C36 -2.1(6) . . . . ?
C30 C31 C32 C33 58.4(5) . . . . ?
C30 C31 C32 C34 178.8(4) . . . . ?
C30 C31 C32 C35 -61.7(5) . . . . ?
C30 C31 C36 C37 2.7(6) . . . . ?
C31 C36 C37 N8 -1.9(7) . . . . ?
C32 C31 C36 C37 -174.4(4) . . . . ?
C36 C31 C32 C33 -124.7(4) . . . . ?
C36 C31 C32 C34 -4.2(6) . . . . ?
C36 C31 C32 C35 115.3(4) . . . . ?
C37 N8 C29 C28 174.9(3) . . . . ?
C37 N8 C29 C30 0.1(6) . . . . ?
C40 P1 C50 C51 127.2(4) . . . . ?
C40 P1 C50 C55 -48.5(4) . . . . ?
C40 P1 C60 C61 92.4(4) . . . . ?
C40 P1 C60 C65 -84.9(3) . . . . ?
C40 C41 C42 C43 -0.9(7) . . . . ?
C41 C40 C45 C44 -0.4(7) . . . . ?
C41 C42 C43 C44 -0.6(8) . . . . ?
C42 C43 C44 C45 1.6(8) . . . . ?
C43 C44 C45 C40 -1.1(7) . . . . ?
C45 C40 C41 C42 1.4(7) . . . . ?
C50 P1 C40 C41 -56.1(4) . . . . ?
C50 P1 C40 C45 122.4(4) . . . . ?
C50 P1 C60 C61 -12.3(4) . . . . ?
C50 P1 C60 C65 170.5(3) . . . . ?
C50 C51 C52 C53 0.0(7) . . . . ?
C51 C50 C55 C54 2.3(7) . . . . ?
C51 C52 C53 C54 0.3(7) . . . . ?
C52 C53 C54 C55 0.7(7) . . . . ?
C53 C54 C55 C50 -2.0(7) . . . . ?
C55 C50 C51 C52 -1.3(7) . . . . ?
C60 P1 C40 C41 -168.7(3) . . . . ?
C60 P1 C40 C45 9.9(4) . . . . ?
C60 P1 C50 C51 -124.0(4) . . . . ?
C60 P1 C50 C55 60.4(4) . . . . ?
C60 C61 C62 C63 0.9(7) . . . . ?
C61 C60 C65 C64 -1.1(6) . . . . ?
C61 C62 C63 C64 -1.4(7) . . . . ?
C62 C63 C64 C65 0.6(7) . . . . ?
C63 C64 C65 C60 0.6(7) . . . . ?
C65 C60 C61 C62 0.3(6) . . . . ?
B1 N2 C7 C6 178.9(5) . . . . ?
B1 N2 C7 C8 -1.1(9) . . . . ?
B1 N4 C12 C11 176.8(4) . . . . ?
B1 N4 C12 C13 -7.0(7) . . . . ?
B1 N6 C17 C16 177.1(4) . . . . ?
B1 N6 C17 C18 -3.9(7) . . . . ?


_ins_header                      
;
TITL LB020_scale in P1 
REM P1 (#1 in standard setting)
CELL 0.71073  11.670112  11.729101  21.371119  79.8568  86.5053  75.0209
ZERR    2.00   0.000258   0.000358   0.000658   0.0026   0.0021   0.0023
LATT -1
SFAC C H B N O F P W Pt
UNIT 108.00 116.00 2.00 16.00 4.00 12.00 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 1.118
_oxdiff_exptl_absorpt_empirical_full_min 0.918
####################################################################### 
# 
# 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_12
_database_code_depnum_ccdc_archive 'CCDC 1997718'
loop_
_audit_author_name
_audit_author_address
'Anthony Hill'
;Australian national University
Australia
;
_audit_update_record             
;
2020-04-18 deposited with the CCDC.	2020-05-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_12                  
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        112 Ang**3
RESPONSE: Solvent mask made data worse and 100+ Q peaks did not identify density sensical with solvent. Thus model left as is.
;

_audit_creation_date             2020-04-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H59 B2 N12 O2 P Pt W'
_chemical_formula_sum            'C51 H59 B2 N12 O2 P Pt W'
_chemical_formula_weight         1303.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C51 H60 B2 N12 O2 P1 Pt1 W1'
_chemical_oxdiff_usercomment     'Vap. Diff. Et2O/CH2Cl2 @ 0 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'
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                   10.8902(2)
_cell_length_b                   15.0338(4)
_cell_length_c                   17.0497(4)
_cell_angle_alpha                71.254(2)
_cell_angle_beta                 79.943(2)
_cell_angle_gamma                82.947(2)
_cell_volume                     2596.04(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13801
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.6000
_cell_measurement_theta_min      5.2790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.705
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60171
_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 yellow'
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -5 7 0.0667
-7 -1 1 0.0716
7 -1 1 0.0520
1 -8 -8 0.0344
-1 8 8 0.0268
-7 -1 -5 0.0890
7 1 5 0.0442
0 5 -7 0.0670

_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.061
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
1.3416 -5.3554 6.6816 0.2055 0.8633 0.4611
-6.8739 -0.6305 0.6566 0.1014 0.4165 -0.9035
6.8796 -1.0426 1.4233 -0.0327 -0.1283 0.9912
0.5513 -8.2855 -7.8806 -0.9395 0.2241 0.2590
-0.6011 8.2820 7.8475 0.9377 -0.2236 -0.2661
-6.7428 -0.8165 -4.8252 -0.2927 0.0720 -0.9535
6.7583 0.6530 4.6725 0.2743 -0.0676 0.9593
-0.0164 5.4048 -6.7408 -0.2236 -0.9326 -0.2834

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19474
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.768
_diffrn_reflns_theta_min         3.472
_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 0.996
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  31.00   1.00    1.00    --  -36.95  19.00-120.00   94
  2  ω     29.00  87.00   1.00    1.00    --   36.95-125.00-150.00   58
  3  ω      2.00  54.00   1.00    1.00    --   36.95 -38.00-150.00   52
  4  ω     16.00  76.00   1.00    1.00    --   36.95 -99.00  60.00   60
  5  ω    -33.00  65.00   1.00    1.00    --   36.95 -19.00  30.00   98
  6  ω    -30.00  53.00   1.00    1.00    --   36.95 -57.00 -30.00   83
  7  ω     49.00 106.00   1.00    1.00    --   36.95-160.00  27.00   57
  8  ω    -32.00  -3.00   1.00    1.00    --   36.95 -38.00-150.00   29
  9  ω     43.00  95.00   1.00    1.00    --  111.00 -25.00 -60.00   52
 10  ω     51.00 101.00   1.00    1.00    --  111.00 -92.00   0.00   50
 11  ω     48.00 126.00   1.00    1.00    --  111.00 -50.00 -30.00   78
 12  ω     52.00 117.00   1.00    1.00    --  111.00 -64.00-120.00   65
 13  ω     92.00 175.00   1.00    1.00    --  111.00  25.00-150.00   83
 14  ω    106.00 178.00   1.00    1.00    --  111.00  50.00-120.00   72
 15  ω     49.00 129.00   1.00    1.00    --  111.00 -64.00 150.00   80
 16  ω    117.00 170.00   1.00    1.00    --  111.00  77.00 -60.00   53
 17  ω     41.00 101.00   1.00    1.00    --  111.00-111.00 150.00   60
 18  ω     45.00 105.00   1.00    1.00    --  111.00 -38.00 150.00   60
 19  ω     69.00 109.00   1.00    1.00    --  111.00-111.00  90.00   40
 20  ω     60.00 109.00   1.00    1.00    --  111.00-111.00-180.00   49
 21  ω    102.00 136.00   1.00    1.00    --  111.00 -25.00 -60.00   34
 22  ω     41.00 133.00   1.00    1.00    --  111.00 -25.00-150.00   92
 23  ω    111.00 174.00   1.00    1.00    --  111.00  77.00 -90.00   63
 24  ω     79.00 108.00   1.00    1.00    --  111.00-111.00 -90.00   29
 25  ω     80.00 109.00   1.00    1.00    --  111.00-111.00   0.00   29
 26  ω     50.00  75.00   1.00    1.00    --  111.00-111.00   0.00   25
;
_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      -0.0122772000
_diffrn_orient_matrix_UB_12      0.0459527000
_diffrn_orient_matrix_UB_13      0.0700479000
_diffrn_orient_matrix_UB_21      -0.0459764000
_diffrn_orient_matrix_UB_22      -0.0917928000
_diffrn_orient_matrix_UB_23      0.0648569000
_diffrn_orient_matrix_UB_31      0.1359509000
_diffrn_orient_matrix_UB_32      -0.0351114000
_diffrn_orient_matrix_UB_33      0.0135656000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                9765
_reflns_number_total             10286
_reflns_odcompleteness_completeness 99.11
_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 1.171.40.36a (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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.288
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10286
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0222
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+1.2120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0581
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B2-H2 = B1-H1
 1.15 with sigma of 0.02
3. Rigid bond restraints
 W1, C1, Pt1
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
W1 \\sim C1 \\sim Pt1: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C16(H16), C22(H22), C27(H27), C32(H32), 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)
5.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C34(H34A,
 H34B,H34C)
;
_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 0.45106(2) 0.24966(2) 0.66798(2) 0.01420(4) Uani 1 1 d . U . . .
W1 W 0.31674(2) 0.32999(2) 0.85807(2) 0.01706(4) Uani 1 1 d . U . . .
P1 P 0.51802(6) 0.10400(4) 0.74404(4) 0.01626(12) Uani 1 1 d . . . . .
O1 O 0.4675(2) 0.16840(17) 0.97743(15) 0.0440(6) Uani 1 1 d . . . . .
O2 O 0.0906(2) 0.20545(18) 0.89432(18) 0.0447(6) Uani 1 1 d . . . . .
N1 N 0.2300(2) 0.37389(16) 0.97674(15) 0.0235(5) Uani 1 1 d . . . . .
N2 N 0.2112(2) 0.46792(16) 0.97118(14) 0.0218(4) Uani 1 1 d . . . . .
N3 N 0.2039(2) 0.46297(16) 0.80006(14) 0.0215(4) Uani 1 1 d . . . . .
N4 N 0.2150(2) 0.54478(16) 0.81722(14) 0.0212(4) Uani 1 1 d . . . . .
N5 N 0.4524(2) 0.43243(15) 0.85403(14) 0.0199(4) Uani 1 1 d . . . . .
N6 N 0.4143(2) 0.51163(15) 0.87786(14) 0.0207(4) Uani 1 1 d . . . . .
N7 N 0.5208(2) 0.23619(15) 0.54736(14) 0.0181(4) Uani 1 1 d . . . . .
N8 N 0.4406(2) 0.25271(15) 0.48910(13) 0.0190(4) Uani 1 1 d . . . . .
N9 N 0.3750(2) 0.37790(15) 0.59539(14) 0.0178(4) Uani 1 1 d . . . . .
N10 N 0.3043(2) 0.37684(15) 0.53613(14) 0.0195(4) Uani 1 1 d . . . . .
N11 N 0.2786(2) 0.11790(15) 0.59350(14) 0.0216(4) Uani 1 1 d . . . . .
N12 N 0.2283(2) 0.20906(15) 0.57242(14) 0.0198(4) Uani 1 1 d . . . . .
C1 C 0.3840(2) 0.28563(15) 0.76839(13) 0.0128(5) Uani 1 1 d . U . . .
C2 C 0.4119(3) 0.2258(2) 0.93087(17) 0.0262(6) Uani 1 1 d . . . . .
C3 C 0.1750(3) 0.2497(2) 0.87979(19) 0.0272(6) Uani 1 1 d . . . . .
C4 C 0.1767(3) 0.2216(2) 1.0859(2) 0.0350(7) Uani 1 1 d . . . . .
H4A H 0.133188 0.200269 1.051671 0.053 Uiso 1 1 calc R U . . .
H4B H 0.135940 0.202192 1.142734 0.053 Uiso 1 1 calc R U . . .
H4C H 0.261477 0.194878 1.083344 0.053 Uiso 1 1 calc R U . . .
C5 C 0.1759(2) 0.3271(2) 1.05441(17) 0.0234(5) Uani 1 1 d . . . . .
C6 C 0.1227(2) 0.3909(2) 1.09708(17) 0.0257(6) Uani 1 1 d . . . . .
H6 H 0.080127 0.376727 1.151368 0.031 Uiso 1 1 calc R U . . .
C7 C 0.1461(2) 0.4788(2) 1.04259(17) 0.0225(5) Uani 1 1 d . . . . .
C8 C 0.1065(3) 0.5735(2) 1.0546(2) 0.0302(6) Uani 1 1 d . . . . .
H8A H 0.179103 0.607211 1.047466 0.045 Uiso 1 1 calc R U . . .
H8B H 0.061644 0.565228 1.109855 0.045 Uiso 1 1 calc R U . . .
H8C H 0.053413 0.608682 1.013973 0.045 Uiso 1 1 calc R U . . .
C9 C 0.0926(3) 0.4144(2) 0.7068(2) 0.0311(6) Uani 1 1 d . . . . .
H9A H 0.163816 0.372949 0.696809 0.047 Uiso 1 1 calc R U . . .
H9B H 0.059696 0.445582 0.655343 0.047 Uiso 1 1 calc R U . . .
H9C H 0.029538 0.378524 0.747046 0.047 Uiso 1 1 calc R U . . .
C10 C 0.1310(2) 0.4859(2) 0.73962(17) 0.0247(6) Uani 1 1 d . . . . .
C11 C 0.0979(3) 0.5830(2) 0.71629(18) 0.0285(6) Uani 1 1 d . . . . .
H11 H 0.049503 0.617109 0.675164 0.034 Uiso 1 1 calc R U . . .
C12 C 0.1520(3) 0.61718(19) 0.76683(17) 0.0250(6) Uani 1 1 d . . . . .
C13 C 0.1446(3) 0.7156(2) 0.7723(2) 0.0319(6) Uani 1 1 d . . . . .
H13A H 0.100862 0.716903 0.825933 0.048 Uiso 1 1 calc R U . . .
H13B H 0.100796 0.757569 0.728968 0.048 Uiso 1 1 calc R U . . .
H13C H 0.227591 0.735066 0.765432 0.048 Uiso 1 1 calc R U . . .
C14 C 0.6544(3) 0.3510(2) 0.8135(2) 0.0306(6) Uani 1 1 d . . . . .
H14A H 0.658562 0.296680 0.861953 0.046 Uiso 1 1 calc R U . . .
H14B H 0.737246 0.369929 0.789619 0.046 Uiso 1 1 calc R U . . .
H14C H 0.616529 0.335923 0.773025 0.046 Uiso 1 1 calc R U . . .
C15 C 0.5781(2) 0.42937(19) 0.83834(17) 0.0223(5) Uani 1 1 d . . . . .
C16 C 0.6200(3) 0.5065(2) 0.85150(19) 0.0266(6) Uani 1 1 d . . . . .
H16 H 0.702418 0.521434 0.844196 0.032 Uiso 1 1 calc R U . . .
C17 C 0.5143(3) 0.55645(19) 0.87759(17) 0.0242(5) Uani 1 1 d . . . . .
C18 C 0.5054(3) 0.6432(2) 0.9038(2) 0.0326(6) Uani 1 1 d . . . . .
H18A H 0.466833 0.694812 0.863953 0.049 Uiso 1 1 calc R U . . .
H18B H 0.587732 0.657825 0.906281 0.049 Uiso 1 1 calc R U . . .
H18C H 0.455973 0.632512 0.957990 0.049 Uiso 1 1 calc R U . . .
C20 C 0.7515(2) 0.2084(2) 0.54826(19) 0.0285(6) Uani 1 1 d . . . . .
H20A H 0.736191 0.235442 0.593265 0.043 Uiso 1 1 calc R U . . .
H20B H 0.819649 0.237402 0.508006 0.043 Uiso 1 1 calc R U . . .
H20C H 0.772302 0.141948 0.569929 0.043 Uiso 1 1 calc R U . . .
C21 C 0.6370(2) 0.22441(17) 0.50719(17) 0.0201(5) Uani 1 1 d . . . . .
C22 C 0.6309(3) 0.23150(19) 0.42467(17) 0.0243(5) Uani 1 1 d . . . . .
H22 H 0.697521 0.224730 0.384235 0.029 Uiso 1 1 calc R U . . .
C23 C 0.5057(3) 0.25065(18) 0.41447(17) 0.0226(5) Uani 1 1 d . . . . .
C24 C 0.4502(3) 0.2694(2) 0.33660(18) 0.0332(7) Uani 1 1 d . . . . .
H24A H 0.370668 0.242629 0.350012 0.050 Uiso 1 1 calc R U . . .
H24B H 0.505015 0.241583 0.298924 0.050 Uiso 1 1 calc R U . . .
H24C H 0.438990 0.336160 0.310512 0.050 Uiso 1 1 calc R U . . .
C25 C 0.4555(3) 0.49693(19) 0.64310(18) 0.0262(6) Uani 1 1 d . . . . .
H25A H 0.399745 0.514979 0.686502 0.039 Uiso 1 1 calc R U . . .
H25B H 0.502426 0.549297 0.608771 0.039 Uiso 1 1 calc R U . . .
H25C H 0.511846 0.445181 0.667803 0.039 Uiso 1 1 calc R U . . .
C26 C 0.3821(2) 0.46810(18) 0.59090(17) 0.0209(5) Uani 1 1 d . . . . .
C27 C 0.3152(3) 0.52549(19) 0.52865(18) 0.0268(6) Uani 1 1 d . . . . .
H27 H 0.303839 0.590841 0.513005 0.032 Uiso 1 1 calc R U . . .
C28 C 0.2692(3) 0.46754(19) 0.49463(17) 0.0238(5) Uani 1 1 d . . . . .
C29 C 0.1964(3) 0.4945(2) 0.4223(2) 0.0350(7) Uani 1 1 d . . . . .
H29A H 0.241808 0.470894 0.378744 0.052 Uiso 1 1 calc R U . . .
H29B H 0.184357 0.561895 0.401409 0.052 Uiso 1 1 calc R U . . .
H29C H 0.116609 0.468085 0.440647 0.052 Uiso 1 1 calc R U . . .
C30 C 0.0198(3) 0.3001(2) 0.5752(3) 0.0394(8) Uani 1 1 d . . . . .
H30A H 0.060414 0.349852 0.581797 0.059 Uiso 1 1 calc R U . . .
H30B H -0.058162 0.291511 0.612132 0.059 Uiso 1 1 calc R U . . .
H30C H 0.004383 0.316123 0.518375 0.059 Uiso 1 1 calc R U . . .
C31 C 0.1018(2) 0.2109(2) 0.5959(2) 0.0267(6) Uani 1 1 d . . . . .
C32 C 0.0701(3) 0.1199(2) 0.6344(2) 0.0304(6) Uani 1 1 d . . . . .
H32 H -0.009066 0.099402 0.658114 0.036 Uiso 1 1 calc R U . . .
C33 C 0.1827(3) 0.06473(19) 0.63039(18) 0.0248(5) Uani 1 1 d . . . . .
C34 C 0.2038(3) -0.0409(2) 0.6599(2) 0.0347(7) Uani 1 1 d . . . . .
H34A H 0.191485 -0.065705 0.616694 0.052 Uiso 1 1 calc R U . . .
H34B H 0.145619 -0.066196 0.709244 0.052 Uiso 1 1 calc R U . . .
H34C H 0.287608 -0.058172 0.672437 0.052 Uiso 1 1 calc R U . . .
C40 C 0.6105(2) 0.02941(17) 0.68476(16) 0.0191(5) Uani 1 1 d . . . . .
C41 C 0.5647(2) 0.01949(18) 0.61667(17) 0.0210(5) Uani 1 1 d . . . . .
H41 H 0.487011 0.047988 0.603638 0.025 Uiso 1 1 calc R U . . .
C42 C 0.6351(3) -0.0329(2) 0.56824(18) 0.0264(6) Uani 1 1 d . . . . .
H42 H 0.604315 -0.039027 0.522792 0.032 Uiso 1 1 calc R U . . .
C43 C 0.7502(3) -0.0758(2) 0.5874(2) 0.0305(6) Uani 1 1 d . . . . .
H43 H 0.797861 -0.109476 0.554095 0.037 Uiso 1 1 calc R U . . .
C44 C 0.7948(3) -0.0687(2) 0.6564(2) 0.0300(6) Uani 1 1 d . . . . .
H44 H 0.871511 -0.098952 0.670057 0.036 Uiso 1 1 calc R U . . .
C45 C 0.7256(3) -0.0166(2) 0.70520(18) 0.0254(6) Uani 1 1 d . . . . .
H45 H 0.755808 -0.012296 0.751526 0.030 Uiso 1 1 calc R U . . .
C50 C 0.6241(2) 0.09845(19) 0.81765(17) 0.0210(5) Uani 1 1 d . . . . .
C51 C 0.7289(3) 0.1515(2) 0.78580(18) 0.0254(6) Uani 1 1 d . . . . .
H51 H 0.734635 0.194851 0.732458 0.030 Uiso 1 1 calc R U . . .
C52 C 0.8239(3) 0.1397(2) 0.8333(2) 0.0322(6) Uani 1 1 d . . . . .
H52 H 0.893120 0.175292 0.811738 0.039 Uiso 1 1 calc R U . . .
C53 C 0.8166(3) 0.0756(3) 0.9124(2) 0.0355(7) Uani 1 1 d . . . . .
H53 H 0.881138 0.067590 0.943838 0.043 Uiso 1 1 calc R U . . .
C54 C 0.7129(3) 0.0229(2) 0.94516(19) 0.0340(7) Uani 1 1 d . . . . .
H54 H 0.707492 -0.019791 0.998778 0.041 Uiso 1 1 calc R U . . .
C55 C 0.6172(3) 0.0342(2) 0.89764(18) 0.0269(6) Uani 1 1 d . . . . .
H55 H 0.548114 -0.001449 0.919515 0.032 Uiso 1 1 calc R U . . .
C60 C 0.3898(2) 0.03097(18) 0.80132(16) 0.0204(5) Uani 1 1 d . . . . .
C61 C 0.4121(3) -0.0657(2) 0.83916(18) 0.0274(6) Uani 1 1 d . . . . .
H61 H 0.493435 -0.093122 0.835973 0.033 Uiso 1 1 calc R U . . .
C62 C 0.3135(3) -0.1212(2) 0.8815(2) 0.0327(7) Uani 1 1 d . . . . .
H62 H 0.329119 -0.185198 0.907654 0.039 Uiso 1 1 calc R U . . .
C63 C 0.1920(3) -0.0811(2) 0.8849(2) 0.0320(6) Uani 1 1 d . . . . .
H63 H 0.125983 -0.118250 0.913012 0.038 Uiso 1 1 calc R U . . .
C64 C 0.1688(3) 0.0143(2) 0.84636(19) 0.0280(6) Uani 1 1 d . . . . .
H64 H 0.087023 0.040942 0.848340 0.034 Uiso 1 1 calc R U . . .
C65 C 0.2673(2) 0.07047(19) 0.80461(17) 0.0229(5) Uani 1 1 d . . . . .
H65 H 0.251116 0.134538 0.778883 0.027 Uiso 1 1 calc R U . . .
B1 B 0.2740(3) 0.5409(2) 0.89370(19) 0.0228(6) Uani 1 1 d D . . . .
H1 H 0.260(3) 0.6135(15) 0.902(2) 0.027 Uiso 1 1 d D U . . .
B2 B 0.3030(3) 0.2882(2) 0.50781(19) 0.0203(6) Uani 1 1 d D . . . .
H2 H 0.260(3) 0.312(2) 0.4468(14) 0.024 Uiso 1 1 d D U . . .


_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 P1 2.2631(6) . ?
Pt1 N7 2.129(2) . ?
Pt1 N9 2.090(2) . ?
Pt1 C1 1.954(2) . ?
W1 N1 2.337(2) . ?
W1 N3 2.244(2) . ?
W1 N5 2.239(2) . ?
W1 C1 1.861(2) . ?
W1 C2 1.967(3) . ?
W1 C3 1.987(3) . ?
P1 C40 1.841(3) . ?
P1 C50 1.825(3) . ?
P1 C60 1.822(3) . ?
O1 C2 1.158(4) . ?
O2 C3 1.146(4) . ?
N1 N2 1.378(3) . ?
N1 C5 1.351(4) . ?
N2 C7 1.345(3) . ?
N2 B1 1.535(4) . ?
N3 N4 1.376(3) . ?
N3 C10 1.342(4) . ?
N4 C12 1.347(3) . ?
N4 B1 1.533(4) . ?
N5 N6 1.373(3) . ?
N5 C15 1.346(3) . ?
N6 C17 1.348(3) . ?
N6 B1 1.540(4) . ?
N7 N8 1.380(3) . ?
N7 C21 1.349(3) . ?
N8 C23 1.352(3) . ?
N8 B2 1.542(3) . ?
N9 N10 1.378(3) . ?
N9 C26 1.344(3) . ?
N10 C28 1.361(3) . ?
N10 B2 1.558(3) . ?
N11 N12 1.370(3) . ?
N11 C33 1.333(3) . ?
N12 C31 1.365(3) . ?
N12 B2 1.541(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.502(4) . ?
C5 C6 1.396(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.374(4) . ?
C7 C8 1.503(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C10 1.491(4) . ?
C10 C11 1.402(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(4) . ?
C12 C13 1.503(4) . ?
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 1.488(4) . ?
C15 C16 1.391(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(4) . ?
C17 C18 1.496(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C21 1.492(4) . ?
C21 C22 1.389(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(4) . ?
C23 C24 1.485(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C26 1.484(4) . ?
C26 C27 1.389(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.372(4) . ?
C28 C29 1.500(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C31 1.493(4) . ?
C31 C32 1.372(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.398(4) . ?
C33 C34 1.505(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C40 C41 1.397(4) . ?
C40 C45 1.398(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.392(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.380(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.388(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.389(4) . ?
C45 H45 0.9300 . ?
C50 C51 1.401(4) . ?
C50 C55 1.390(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.383(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.379(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.389(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.391(4) . ?
C55 H55 0.9300 . ?
C60 C61 1.398(4) . ?
C60 C65 1.391(4) . ?
C61 H61 0.9300 . ?
C61 C62 1.390(4) . ?
C62 H62 0.9300 . ?
C62 C63 1.385(4) . ?
C63 H63 0.9300 . ?
C63 C64 1.383(4) . ?
C64 H64 0.9300 . ?
C64 C65 1.393(4) . ?
C65 H65 0.9300 . ?
B1 H1 1.135(18) . ?
B2 H2 1.150(17) . ?

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
N7 Pt1 P1 97.38(6) . . ?
N9 Pt1 P1 174.33(6) . . ?
N9 Pt1 N7 81.40(8) . . ?
C1 Pt1 P1 92.31(7) . . ?
C1 Pt1 N7 169.95(8) . . ?
C1 Pt1 N9 89.20(9) . . ?
N3 W1 N1 79.37(8) . . ?
N5 W1 N1 79.63(8) . . ?
N5 W1 N3 82.12(8) . . ?
C1 W1 N1 175.67(9) . . ?
C1 W1 N3 103.99(9) . . ?
C1 W1 N5 103.42(9) . . ?
C1 W1 C2 88.96(10) . . ?
C1 W1 C3 88.49(10) . . ?
C2 W1 N1 87.89(10) . . ?
C2 W1 N3 166.50(10) . . ?
C2 W1 N5 91.29(11) . . ?
C2 W1 C3 90.62(13) . . ?
C3 W1 N1 88.58(10) . . ?
C3 W1 N3 93.47(10) . . ?
C3 W1 N5 167.98(10) . . ?
C40 P1 Pt1 116.39(8) . . ?
C50 P1 Pt1 116.42(9) . . ?
C50 P1 C40 100.09(12) . . ?
C60 P1 Pt1 112.71(9) . . ?
C60 P1 C40 101.76(12) . . ?
C60 P1 C50 107.77(12) . . ?
N2 N1 W1 119.72(17) . . ?
C5 N1 W1 134.26(19) . . ?
C5 N1 N2 105.5(2) . . ?
N1 N2 B1 119.2(2) . . ?
C7 N2 N1 110.6(2) . . ?
C7 N2 B1 129.9(2) . . ?
N4 N3 W1 120.76(16) . . ?
C10 N3 W1 132.20(19) . . ?
C10 N3 N4 106.5(2) . . ?
N3 N4 B1 120.0(2) . . ?
C12 N4 N3 109.8(2) . . ?
C12 N4 B1 129.5(2) . . ?
N6 N5 W1 121.71(16) . . ?
C15 N5 W1 131.66(18) . . ?
C15 N5 N6 106.3(2) . . ?
N5 N6 B1 119.9(2) . . ?
C17 N6 N5 110.2(2) . . ?
C17 N6 B1 129.7(2) . . ?
N8 N7 Pt1 119.72(16) . . ?
C21 N7 Pt1 133.41(18) . . ?
C21 N7 N8 106.4(2) . . ?
N7 N8 B2 120.8(2) . . ?
C23 N8 N7 110.1(2) . . ?
C23 N8 B2 127.9(2) . . ?
N10 N9 Pt1 118.41(16) . . ?
C26 N9 Pt1 133.47(18) . . ?
C26 N9 N10 108.1(2) . . ?
N9 N10 B2 122.3(2) . . ?
C28 N10 N9 108.1(2) . . ?
C28 N10 B2 127.2(2) . . ?
C33 N11 N12 105.8(2) . . ?
N11 N12 B2 120.4(2) . . ?
C31 N12 N11 109.9(2) . . ?
C31 N12 B2 126.9(2) . . ?
W1 C1 Pt1 175.15(13) . . ?
O1 C2 W1 175.1(3) . . ?
O2 C3 W1 177.3(3) . . ?
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(3) . . ?
N1 C5 C6 110.0(3) . . ?
C6 C5 C4 127.6(3) . . ?
C5 C6 H6 127.0 . . ?
C7 C6 C5 106.0(2) . . ?
C7 C6 H6 127.0 . . ?
N2 C7 C6 107.9(2) . . ?
N2 C7 C8 123.2(3) . . ?
C6 C7 C8 128.9(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
N3 C10 C9 122.4(3) . . ?
N3 C10 C11 109.7(3) . . ?
C11 C10 C9 127.9(3) . . ?
C10 C11 H11 127.1 . . ?
C12 C11 C10 105.7(2) . . ?
C12 C11 H11 127.1 . . ?
N4 C12 C11 108.3(3) . . ?
N4 C12 C13 122.0(3) . . ?
C11 C12 C13 129.6(3) . . ?
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 122.3(2) . . ?
N5 C15 C16 109.7(2) . . ?
C16 C15 C14 127.9(3) . . ?
C15 C16 H16 126.9 . . ?
C17 C16 C15 106.1(2) . . ?
C17 C16 H16 126.9 . . ?
N6 C17 C16 107.6(2) . . ?
N6 C17 C18 123.6(3) . . ?
C16 C17 C18 128.8(3) . . ?
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 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
N7 C21 C20 122.9(2) . . ?
N7 C21 C22 109.7(2) . . ?
C22 C21 C20 127.3(2) . . ?
C21 C22 H22 126.8 . . ?
C23 C22 C21 106.5(2) . . ?
C23 C22 H22 126.8 . . ?
N8 C23 C22 107.3(2) . . ?
N8 C23 C24 124.8(3) . . ?
C22 C23 C24 127.8(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
N9 C26 C25 123.4(2) . . ?
N9 C26 C27 108.5(2) . . ?
C27 C26 C25 128.0(2) . . ?
C26 C27 H27 126.5 . . ?
C28 C27 C26 107.0(2) . . ?
C28 C27 H27 126.5 . . ?
N10 C28 C27 108.2(2) . . ?
N10 C28 C29 123.4(3) . . ?
C27 C28 C29 128.3(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
N12 C31 C30 122.3(3) . . ?
N12 C31 C32 108.0(2) . . ?
C32 C31 C30 129.6(3) . . ?
C31 C32 H32 127.5 . . ?
C31 C32 C33 105.0(3) . . ?
C33 C32 H32 127.5 . . ?
N11 C33 C32 111.3(2) . . ?
N11 C33 C34 120.2(3) . . ?
C32 C33 C34 128.4(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C41 C40 P1 118.80(19) . . ?
C41 C40 C45 119.1(2) . . ?
C45 C40 P1 122.1(2) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.2(2) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.3(3) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 119.9(3) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.3(3) . . ?
C45 C44 H44 119.8 . . ?
C40 C45 H45 120.0 . . ?
C44 C45 C40 120.1(3) . . ?
C44 C45 H45 120.0 . . ?
C51 C50 P1 116.7(2) . . ?
C55 C50 P1 123.5(2) . . ?
C55 C50 C51 118.9(2) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.3(3) . . ?
C52 C51 H51 119.8 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.4(3) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0(3) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.9(3) . . ?
C55 C54 H54 120.1 . . ?
C50 C55 C54 120.4(3) . . ?
C50 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C61 C60 P1 120.8(2) . . ?
C65 C60 P1 120.0(2) . . ?
C65 C60 C61 119.1(2) . . ?
C60 C61 H61 119.8 . . ?
C62 C61 C60 120.4(3) . . ?
C62 C61 H61 119.8 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0(3) . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0(3) . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 119.9 . . ?
C63 C64 C65 120.3(3) . . ?
C65 C64 H64 119.9 . . ?
C60 C65 C64 120.1(3) . . ?
C60 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
N2 B1 N6 109.6(2) . . ?
N2 B1 H1 110.6(17) . . ?
N4 B1 N2 109.2(2) . . ?
N4 B1 N6 108.4(2) . . ?
N4 B1 H1 108.5(17) . . ?
N6 B1 H1 110.5(16) . . ?
N8 B2 N10 106.8(2) . . ?
N8 B2 H2 108.8(16) . . ?
N10 B2 H2 107.9(16) . . ?
N12 B2 N8 110.6(2) . . ?
N12 B2 N10 114.1(2) . . ?
N12 B2 H2 108.7(16) . . ?

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 C40 C41 -49.7(2) . . . . ?
Pt1 P1 C40 C45 129.5(2) . . . . ?
Pt1 P1 C50 C51 -51.4(2) . . . . ?
Pt1 P1 C50 C55 139.4(2) . . . . ?
Pt1 P1 C60 C61 168.2(2) . . . . ?
Pt1 P1 C60 C65 -8.9(2) . . . . ?
Pt1 N7 N8 C23 173.22(16) . . . . ?
Pt1 N7 N8 B2 4.7(3) . . . . ?
Pt1 N7 C21 C20 6.2(4) . . . . ?
Pt1 N7 C21 C22 -172.61(18) . . . . ?
Pt1 N9 N10 C28 -177.58(17) . . . . ?
Pt1 N9 N10 B2 -13.7(3) . . . . ?
Pt1 N9 C26 C25 0.5(4) . . . . ?
Pt1 N9 C26 C27 178.03(19) . . . . ?
W1 N1 N2 C7 172.03(17) . . . . ?
W1 N1 N2 B1 -13.9(3) . . . . ?
W1 N1 C5 C4 9.1(4) . . . . ?
W1 N1 C5 C6 -170.88(19) . . . . ?
W1 N3 N4 C12 171.57(17) . . . . ?
W1 N3 N4 B1 -17.6(3) . . . . ?
W1 N3 C10 C9 11.1(4) . . . . ?
W1 N3 C10 C11 -170.08(19) . . . . ?
W1 N5 N6 C17 173.95(17) . . . . ?
W1 N5 N6 B1 -10.5(3) . . . . ?
W1 N5 C15 C14 4.2(4) . . . . ?
W1 N5 C15 C16 -174.05(19) . . . . ?
P1 C40 C41 C42 177.1(2) . . . . ?
P1 C40 C45 C44 -177.1(2) . . . . ?
P1 C50 C51 C52 -169.6(2) . . . . ?
P1 C50 C55 C54 169.0(2) . . . . ?
P1 C60 C61 C62 -178.9(2) . . . . ?
P1 C60 C65 C64 178.2(2) . . . . ?
N1 N2 C7 C6 0.9(3) . . . . ?
N1 N2 C7 C8 -177.5(2) . . . . ?
N1 N2 B1 N4 68.0(3) . . . . ?
N1 N2 B1 N6 -50.6(3) . . . . ?
N1 C5 C6 C7 0.0(3) . . . . ?
N2 N1 C5 C4 -179.5(3) . . . . ?
N2 N1 C5 C6 0.5(3) . . . . ?
N3 N4 C12 C11 0.4(3) . . . . ?
N3 N4 C12 C13 178.6(2) . . . . ?
N3 N4 B1 N2 -50.4(3) . . . . ?
N3 N4 B1 N6 69.0(3) . . . . ?
N3 C10 C11 C12 -1.3(3) . . . . ?
N4 N3 C10 C9 -177.2(2) . . . . ?
N4 N3 C10 C11 1.6(3) . . . . ?
N5 N6 C17 C16 1.1(3) . . . . ?
N5 N6 C17 C18 -177.5(3) . . . . ?
N5 N6 B1 N2 67.2(3) . . . . ?
N5 N6 B1 N4 -51.9(3) . . . . ?
N5 C15 C16 C17 1.1(3) . . . . ?
N6 N5 C15 C14 177.8(2) . . . . ?
N6 N5 C15 C16 -0.4(3) . . . . ?
N7 N8 C23 C22 0.6(3) . . . . ?
N7 N8 C23 C24 -177.4(2) . . . . ?
N7 N8 B2 N10 52.2(3) . . . . ?
N7 N8 B2 N12 -72.4(3) . . . . ?
N7 C21 C22 C23 1.5(3) . . . . ?
N8 N7 C21 C20 177.7(2) . . . . ?
N8 N7 C21 C22 -1.1(3) . . . . ?
N9 N10 C28 C27 -1.2(3) . . . . ?
N9 N10 C28 C29 176.7(3) . . . . ?
N9 N10 B2 N8 -48.0(3) . . . . ?
N9 N10 B2 N12 74.4(3) . . . . ?
N9 C26 C27 C28 -1.0(3) . . . . ?
N10 N9 C26 C25 -177.3(2) . . . . ?
N10 N9 C26 C27 0.3(3) . . . . ?
N11 N12 C31 C30 -175.2(3) . . . . ?
N11 N12 C31 C32 1.4(3) . . . . ?
N11 N12 B2 N8 -11.8(3) . . . . ?
N11 N12 B2 N10 -132.1(2) . . . . ?
N12 N11 C33 C32 -0.5(3) . . . . ?
N12 N11 C33 C34 178.3(3) . . . . ?
N12 C31 C32 C33 -1.6(3) . . . . ?
C4 C5 C6 C7 -179.9(3) . . . . ?
C5 N1 N2 C7 -0.9(3) . . . . ?
C5 N1 N2 B1 173.2(2) . . . . ?
C5 C6 C7 N2 -0.5(3) . . . . ?
C5 C6 C7 C8 177.7(3) . . . . ?
C7 N2 B1 N4 -119.2(3) . . . . ?
C7 N2 B1 N6 122.2(3) . . . . ?
C9 C10 C11 C12 177.4(3) . . . . ?
C10 N3 N4 C12 -1.3(3) . . . . ?
C10 N3 N4 B1 169.6(2) . . . . ?
C10 C11 C12 N4 0.5(3) . . . . ?
C10 C11 C12 C13 -177.5(3) . . . . ?
C12 N4 B1 N2 118.4(3) . . . . ?
C12 N4 B1 N6 -122.1(3) . . . . ?
C14 C15 C16 C17 -177.0(3) . . . . ?
C15 N5 N6 C17 -0.5(3) . . . . ?
C15 N5 N6 B1 175.1(2) . . . . ?
C15 C16 C17 N6 -1.4(3) . . . . ?
C15 C16 C17 C18 177.2(3) . . . . ?
C17 N6 B1 N2 -118.3(3) . . . . ?
C17 N6 B1 N4 122.6(3) . . . . ?
C20 C21 C22 C23 -177.3(3) . . . . ?
C21 N7 N8 C23 0.3(3) . . . . ?
C21 N7 N8 B2 -168.1(2) . . . . ?
C21 C22 C23 N8 -1.2(3) . . . . ?
C21 C22 C23 C24 176.6(3) . . . . ?
C23 N8 B2 N10 -114.1(3) . . . . ?
C23 N8 B2 N12 121.3(3) . . . . ?
C25 C26 C27 C28 176.4(3) . . . . ?
C26 N9 N10 C28 0.6(3) . . . . ?
C26 N9 N10 B2 164.5(2) . . . . ?
C26 C27 C28 N10 1.4(3) . . . . ?
C26 C27 C28 C29 -176.5(3) . . . . ?
C28 N10 B2 N8 112.6(3) . . . . ?
C28 N10 B2 N12 -124.9(3) . . . . ?
C30 C31 C32 C33 174.6(3) . . . . ?
C31 N12 B2 N8 -171.0(2) . . . . ?
C31 N12 B2 N10 68.6(3) . . . . ?
C31 C32 C33 N11 1.3(3) . . . . ?
C31 C32 C33 C34 -177.3(3) . . . . ?
C33 N11 N12 C31 -0.5(3) . . . . ?
C33 N11 N12 B2 -163.0(2) . . . . ?
C40 P1 C50 C51 75.0(2) . . . . ?
C40 P1 C50 C55 -94.3(2) . . . . ?
C40 P1 C60 C61 42.8(3) . . . . ?
C40 P1 C60 C65 -134.3(2) . . . . ?
C40 C41 C42 C43 0.3(4) . . . . ?
C41 C40 C45 C44 2.2(4) . . . . ?
C41 C42 C43 C44 1.6(5) . . . . ?
C42 C43 C44 C45 -1.6(5) . . . . ?
C43 C44 C45 C40 -0.3(5) . . . . ?
C45 C40 C41 C42 -2.2(4) . . . . ?
C50 P1 C40 C41 -176.1(2) . . . . ?
C50 P1 C40 C45 3.2(3) . . . . ?
C50 P1 C60 C61 -61.9(3) . . . . ?
C50 P1 C60 C65 121.0(2) . . . . ?
C50 C51 C52 C53 0.1(4) . . . . ?
C51 C50 C55 C54 0.0(4) . . . . ?
C51 C52 C53 C54 -0.6(5) . . . . ?
C52 C53 C54 C55 0.8(5) . . . . ?
C53 C54 C55 C50 -0.5(5) . . . . ?
C55 C50 C51 C52 0.2(4) . . . . ?
C60 P1 C40 C41 73.2(2) . . . . ?
C60 P1 C40 C45 -107.5(2) . . . . ?
C60 P1 C50 C51 -179.1(2) . . . . ?
C60 P1 C50 C55 11.6(3) . . . . ?
C60 C61 C62 C63 1.4(5) . . . . ?
C61 C60 C65 C64 1.0(4) . . . . ?
C61 C62 C63 C64 -0.3(5) . . . . ?
C62 C63 C64 C65 -0.5(5) . . . . ?
C63 C64 C65 C60 0.1(4) . . . . ?
C65 C60 C61 C62 -1.8(4) . . . . ?
B1 N2 C7 C6 -172.4(3) . . . . ?
B1 N2 C7 C8 9.2(4) . . . . ?
B1 N4 C12 C11 -169.3(3) . . . . ?
B1 N4 C12 C13 8.9(4) . . . . ?
B1 N6 C17 C16 -173.8(3) . . . . ?
B1 N6 C17 C18 7.6(4) . . . . ?
B2 N8 C23 C22 168.0(2) . . . . ?
B2 N8 C23 C24 -9.9(4) . . . . ?
B2 N10 C28 C27 -164.1(2) . . . . ?
B2 N10 C28 C29 13.8(4) . . . . ?
B2 N12 C31 C30 -14.1(4) . . . . ?
B2 N12 C31 C32 162.4(3) . . . . ?


_ins_header                      
;
TITL LB011_scale in P1 
REM P1 (#1 in standard setting)
CELL 1.54184  10.890240  15.033785  17.049651  71.2540  79.9427  82.9470
ZERR    2.00   0.000168   0.000371   0.000445   0.0023   0.0017   0.0016
LATT -1
SFAC C H B N O P W Pt
UNIT 102.00 120.00 4.00 24.00 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 1.573
_oxdiff_exptl_absorpt_empirical_full_min 0.782
####################################################################### 
# 
# 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_13
_database_code_depnum_ccdc_archive 'CCDC 1997719'
loop_
_audit_author_name
_audit_author_address
'Anthony Hill'
;Australian national University
Australia
;
_audit_update_record             
;
2020-04-18 deposited with the CCDC.	2020-05-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT307_13                  
;
PROBLEM: Isolated Metal Atom found in Structure (Unusual)         W2 Check 
RESPONSE: Minor 2-3% full molecule disorder present where only the two heavy metals can be visualised. Left as isotropic as introducing anisotrpy destabilises model.
;
_vrf_PLAT308_13                  
;
PROBLEM: Single Bonded Metal Atom in Structure  (Unusual)        Pt2 Check 
RESPONSE: Minor 2-3% full molecule disorder present where only the two heavy metals can be visualised. Left as isotropic as introducing anisotrpy destabilises model.
;
_vrf_PLAT973_13                  
;
PROBLEM: Check Calcd Positive Resid. Density on       Pt1       1.94 eA-3  
RESPONSE: Absorption correction did not prove as effective as hoped, leaving several Q peaks attributed to the heavy metals around.
;
# end Validation Reply Form
_audit_creation_date             2020-04-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C H Cl3, C44 H47 B2 N10 O2 P Pt0.972 S2 W0.972, 0.028(Pt1), 0.028(W1)'
_chemical_formula_sum            'C45 H48 B2 Cl3 N10 O2 P Pt S2 W'
_chemical_formula_weight         1362.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C45 H47 O2 N10 P1Cl3 B2 S2 Pt1 W1'
_chemical_oxdiff_usercomment     'Vap diff, n-Pent into CHCl3 @ 0 deg C'
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'
S S 0.3331 0.5567 '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                   11.8325(10)
_cell_length_b                   12.6410(5)
_cell_length_c                   18.1325(7)
_cell_angle_alpha                74.259(4)
_cell_angle_beta                 82.640(5)
_cell_angle_gamma                76.417(5)
_cell_volume                     2531.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6546
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.6650
_cell_measurement_theta_min      4.7350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.146
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
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 orange'
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -2 -2 0.0225
-5 -1 -9 0.0134
-6 0 6 0.0189
0 4 -9 0.0394
5 0 10 0.0157
5 2 9 0.0170
-1 -3 9 0.0363

_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.03
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
6.6494 -2.1244 -1.8485 0.1906 0.8021 0.5659
-5.0431 -0.5835 -9.2098 -0.7320 -0.6272 0.2660
-6.2293 0.3427 5.5098 -0.1131 -0.4805 -0.8697
0.2919 3.6678 -8.7062 -0.1411 -0.5833 0.7999
4.5611 0.4201 9.6654 0.7133 0.6114 -0.3427
5.3491 1.5080 9.2179 0.8053 0.5551 -0.2081
-1.0954 -3.4027 8.9103 0.1177 0.4850 -0.8665

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23660
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.722
_diffrn_reflns_theta_min         3.941
_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 0.996
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  18.00   1.00   10.00    --   38.31 -19.00  60.00   49
  2  ω     37.00  63.00   1.00   10.00    --   38.31  57.00  60.00   26
  3  ω     67.00 104.00   1.00   10.00    --   38.31  57.00 -90.00   37
  4  ω     40.00  69.00   1.00   10.00    --   38.31 -99.00 -30.00   29
  5  ω    -29.00   3.00   1.00   10.00    --   38.31 -44.00-117.00   32
  6  ω     35.00  75.00   1.00   10.00    --   38.31 -99.00 120.00   40
  7  ω     31.00  65.00   1.00   10.00    --   38.31  19.00   0.00   34
  8  ω     20.00  51.00   1.00   10.00    --   38.31  38.00 120.00   31
  9  ω     28.00  53.00   1.00   10.00    --   38.31 -57.00 -30.00   25
 10  ω    -29.00  35.00   1.00   10.00    --   38.31 -57.00-120.00   64
 11  ω    -18.00  17.00   1.00   10.00    --   38.31 -77.00 150.00   35
 12  ω     19.00  65.00   1.00   10.00    --   38.31 -77.00-180.00   46
 13  ω     -9.00  36.00   1.00   10.00    --   38.31 -57.00-150.00   45
 14  ω     27.00  54.00   1.00   10.00    --   38.31  57.00 -60.00   27
 15  ω     81.00 106.00   1.00   10.00    --   38.31  19.00   0.00   25
 16  ω     61.00  92.00   1.00   10.00    --   38.31-125.00-180.00   31
 17  ω     -3.00  52.00   1.00   10.00    --   38.31 -57.00  90.00   55
 18  ω     69.00  94.00   1.00   10.00    --   38.31  38.00 120.00   25
 19  ω     76.00 106.00   1.00   10.00    --   38.31   0.00  60.00   30
 20  ω     13.00  46.00   1.00   10.00    --   38.31 -57.00 -90.00   33
 21  ω    -28.00  -3.00   1.00   10.00    --   38.31 -57.00 -30.00   25
 22  ω     26.00  64.00   1.00   10.00    --   38.31 -77.00-150.00   38
 23  ω     38.00  77.00   1.00   10.00    --   38.31  38.00  30.00   39
 24  ω     32.00  59.00   1.00   10.00    --   38.31 -77.00 150.00   27
 25  ω     36.00  65.00   1.00   10.00    --   38.31 -77.00  60.00   29
 26  ω    -23.00  55.00   1.00   10.00    --   38.31   0.00  60.00   78
 27  ω    -21.00   9.00   1.00   10.00    --   38.31 -77.00-150.00   30
 28  ω      6.00  36.00   1.00   10.00    --   38.31 -99.00   0.00   30
 29  ω     47.00  72.00   1.00   10.00    --   38.31 -99.00   0.00   25
 30  ω     23.00  51.00   1.00   10.00    --   38.31  57.00 150.00   28
 31  ω     73.00  98.00   1.00   10.00    --   38.31  57.00 150.00   25
 32  ω     46.00  91.00   1.00   10.00    --   38.31-125.00 120.00   45
 33  ω     51.00  97.00   1.00   10.00    --   38.31  38.00-150.00   46
 34  ω      3.00  28.00   1.00   10.00    --   38.31 -38.00-180.00   25
 35  ω     20.00  51.00   1.00   10.00    --   38.31 -38.00 120.00   31
 36  ω     44.00  87.00   1.00   10.00    --   38.31-125.00 150.00   43
 37  ω    -17.00  12.00   1.00   10.00    --   38.31 -19.00 -30.00   29
 38  ω     21.00  48.00   1.00   10.00    --   38.31 -19.00 -30.00   27
 39  ω    100.00 131.00   1.00   12.00    --  111.00  50.00 -90.00   31
 40  ω    126.00 173.00   1.00   12.00    --  111.00  38.00 -60.00   47
 41  ω     98.00 176.00   1.00   12.00    --  111.00  50.00-120.00   78
 42  ω     53.00 104.00   1.00   12.00    --  111.00 -92.00-180.00   51
 43  ω    106.00 172.00   1.00   12.00    --  111.00  77.00 150.00   66
 44  ω    114.00 178.00   1.00   12.00    --  111.00  77.00-150.00   64
 45  ω     85.00 131.00   1.00   12.00    --  111.00 -64.00 -60.00   46
 46  ω     45.00 129.00   1.00   12.00    --  111.00 -38.00  90.00   84
 47  ω     84.00 109.00   1.00   12.00    --  111.00-111.00 150.00   25
 48  ω     46.00  84.00   1.00   12.00    --  111.00 -50.00 -90.00   38
 49  ω     44.00 106.00   1.00   12.00    --  111.00 -92.00 -60.00   62
 50  ω    140.00 176.00   1.00   12.00    --  111.00  50.00  60.00   36
 51  ω     42.00  69.00   1.00   12.00    --  111.00-111.00 150.00   27
 52  ω     55.00 107.00   1.00   12.00    --  111.00-111.00  90.00   52
 53  ω    104.00 168.00   1.00   12.00    --  111.00  77.00-180.00   64
 54  ω     80.00 107.00   1.00   12.00    --  111.00-111.00  60.00   27
 55  ω    111.00 171.00   1.00   12.00    --  111.00 111.00 120.00   60
 56  ω     44.00  97.00   1.00   12.00    --  111.00 -77.00  90.00   53
 57  ω     67.00 113.00   1.00   12.00    --  111.00 -50.00-180.00   46
 58  ω    144.00 174.00   1.00   12.00    --  111.00  50.00 -90.00   30
 59  ω     74.00 109.00   1.00   12.00    --  111.00-111.00 -90.00   35
 60  ω     74.00 122.00   1.00   12.00    --  111.00 -53.00 133.38   48
 61  ω     41.00 111.00   1.00   12.00    --  111.00 -15.00-145.07   70
;
_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      0.0595581000
_diffrn_orient_matrix_UB_12      0.0591575000
_diffrn_orient_matrix_UB_13      0.0431251000
_diffrn_orient_matrix_UB_21      0.0926175000
_diffrn_orient_matrix_UB_22      -0.1087938000
_diffrn_orient_matrix_UB_23      0.0242747000
_diffrn_orient_matrix_UB_31      0.0768179000
_diffrn_orient_matrix_UB_32      0.0378620000
_diffrn_orient_matrix_UB_33      -0.0733480000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                6644
_reflns_number_total             9955
_reflns_odcompleteness_completeness 98.62
_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.
 
 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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.819
_refine_diff_density_min         -2.004
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         9955
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      1.057
_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)+(0.0503P)²+28.3154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1626
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B1-H1
 1.15 with sigma of 0.02
 B2-H2A = B2-H2B
 1.15 with sigma of 0.02
3. Rigid bond restraints
 Pt1, W1, C1
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
Pt1 \\sim W1 \\sim C1: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
Uanis(C15) = Uanis(C16) = Uanis(C17)
5. Others
 Sof(Pt2)=Sof(W2)=1-FVAR(1)
 Sof(Pt1)=Sof(W1)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C60(H60)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C21(H21), C22(H22), C23(H23), C24(H24), C31(H31), C32(H32),
 C33(H33), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C51(H51), C52(H52),
  C53(H53), C54(H54), C55(H55)
6.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), C20(H20A,H20B,H20C), C25(H25A,H25B,
 H25C)
;
_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
C60 C 0.9585(14) 0.4314(14) 0.3866(10) 0.074(5) Uani 1 1 d . . . . .
H60 H 0.913739 0.422715 0.347526 0.088 Uiso 1 1 calc R U . A 1
H16 H 0.324(9) 0.400(9) 0.057(6) 0.03(3) Uiso 1 1 d . . . B 1
Pt1 Pt 0.80535(5) 0.23342(4) 0.26814(3) 0.03039(14) Uani 0.9723(15) 1 d . U P C
1
W1 W 0.63106(5) 0.52505(4) 0.18741(3) 0.03303(16) Uani 0.9723(15) 1 d . U P C 1
Cl1 Cl 1.0309(5) 0.2977(4) 0.4387(3) 0.0888(14) Uani 1 1 d . . . D 1
Cl2 Cl 1.0643(4) 0.5132(4) 0.3421(3) 0.0834(13) Uani 1 1 d . . . E 1
Cl3 Cl 0.8660(5) 0.5011(6) 0.4494(3) 0.112(2) Uani 1 1 d . . . F 1
S1 S 0.9355(3) 0.0480(2) 0.30447(16) 0.0377(7) Uani 1 1 d . . . C 1
S2 S 0.9574(3) 0.3238(3) 0.20867(19) 0.0442(8) Uani 1 1 d . . . C 1
P1 P 0.6683(3) 0.1513(2) 0.34461(16) 0.0331(7) Uani 1 1 d . . . C 1
O1 O 0.8310(9) 0.5966(8) 0.2479(6) 0.059(3) Uani 1 1 d . . . C 1
O2 O 0.8144(10) 0.4765(9) 0.0524(5) 0.067(3) Uani 1 1 d . . . C 1
N1 N 0.5613(11) 0.7044(8) 0.1127(6) 0.045(3) Uani 1 1 d . . . C 1
N2 N 0.4464(10) 0.7414(7) 0.1047(6) 0.042(3) Uani 1 1 d . . . C 1
N3 N 0.4914(9) 0.5917(8) 0.2683(5) 0.038(2) Uani 1 1 d . . . C 1
N4 N 0.3884(9) 0.6594(8) 0.2431(5) 0.038(2) Uani 1 1 d . . . C 1
N5 N 0.4814(9) 0.4955(8) 0.1389(5) 0.036(2) Uani 1 1 d . . . C 1
N6 N 0.3725(9) 0.5640(8) 0.1408(5) 0.037(2) Uani 1 1 d . . . C 1
N7 N 0.9144(9) -0.1331(8) 0.2564(6) 0.042(2) Uani 1 1 d . . . C 1
N8 N 0.9541(10) 0.0049(9) 0.1607(6) 0.047(3) Uani 1 1 d . . . C 1
N9 N 1.0780(11) 0.1467(9) 0.1458(6) 0.050(3) Uani 1 1 d . . . C 1
N10 N 1.1830(11) 0.2107(10) 0.2079(6) 0.050(3) Uani 1 1 d . . . C 1
C1 C 0.7024(10) 0.3825(9) 0.2360(6) 0.031(2) Uani 1 1 d . U . C 1
C2 C 0.7559(12) 0.5698(10) 0.2248(7) 0.040(3) Uani 1 1 d . . . C 1
C3 C 0.7464(15) 0.4948(12) 0.1011(8) 0.058(4) Uani 1 1 d . . . C 1
C4 C 0.7429(13) 0.7611(11) 0.0476(8) 0.055(4) Uani 1 1 d . . . C 1
H4A H 0.776010 0.709223 0.092634 0.082 Uiso 1 1 calc R U . C 1
H4B H 0.762229 0.832776 0.041575 0.082 Uiso 1 1 calc R U . C 1
H4C H 0.773659 0.733100 0.003309 0.082 Uiso 1 1 calc R U . C 1
C5 C 0.6167(14) 0.7737(10) 0.0556(7) 0.047(3) Uani 1 1 d . . . C 1
C6 C 0.5326(16) 0.8544(10) 0.0133(8) 0.060(4) Uani 1 1 d . . . C 1
H6 H 0.545888 0.913423 -0.028019 0.072 Uiso 1 1 calc R U . C 1
C7 C 0.4251(14) 0.8313(9) 0.0436(7) 0.049(4) Uani 1 1 d . . . C 1
C8 C 0.3097(14) 0.8844(11) 0.0148(8) 0.064(4) Uani 1 1 d . . . C 1
H8A H 0.294630 0.847392 -0.021559 0.096 Uiso 1 1 calc R U . C 1
H8B H 0.307492 0.962255 -0.009772 0.096 Uiso 1 1 calc R U . C 1
H8C H 0.251488 0.878221 0.056898 0.096 Uiso 1 1 calc R U . C 1
C9 C 0.5899(12) 0.5201(11) 0.3900(7) 0.047(3) Uani 1 1 d . . . C 1
H9A H 0.614918 0.448780 0.377436 0.070 Uiso 1 1 calc R U . C 1
H9B H 0.565346 0.508572 0.443590 0.070 Uiso 1 1 calc R U . C 1
H9C H 0.653254 0.558781 0.378793 0.070 Uiso 1 1 calc R U . C 1
C10 C 0.4918(12) 0.5881(10) 0.3441(7) 0.042(3) Uani 1 1 d . . . C 1
C11 C 0.3880(12) 0.6538(10) 0.3656(7) 0.046(3) Uani 1 1 d . . . C 1
H11 H 0.366219 0.666601 0.414114 0.055 Uiso 1 1 calc R U . C 1
C12 C 0.3224(13) 0.6971(11) 0.3017(7) 0.047(3) Uani 1 1 d . . . C 1
C13 C 0.2084(15) 0.7737(12) 0.2934(9) 0.069(5) Uani 1 1 d . . . C 1
H13A H 0.217655 0.845911 0.261729 0.104 Uiso 1 1 calc R U . C 1
H13B H 0.174198 0.781444 0.343148 0.104 Uiso 1 1 calc R U . C 1
H13C H 0.158666 0.744055 0.270040 0.104 Uiso 1 1 calc R U . C 1
C14 C 0.5731(13) 0.3228(10) 0.0948(7) 0.053(4) Uani 1 1 d . . . C 1
H14A H 0.624959 0.303939 0.135182 0.080 Uiso 1 1 calc R U . C 1
H14B H 0.613897 0.348884 0.046338 0.080 Uiso 1 1 calc R U . C 1
H14C H 0.545596 0.257399 0.094148 0.080 Uiso 1 1 calc R U . C 1
C15 C 0.4717(12) 0.4134(10) 0.1082(7) 0.0422(18) Uani 1 1 d . . . C 1
C16 C 0.3567(13) 0.4267(10) 0.0921(7) 0.0422(18) Uani 1 1 d . . . C 1
C17 C 0.2941(12) 0.5236(10) 0.1123(7) 0.0422(18) Uani 1 1 d . . . C 1
C18 C 0.1675(13) 0.5801(12) 0.1066(8) 0.055(4) Uani 1 1 d . . . C 1
H18A H 0.159957 0.648207 0.066404 0.082 Uiso 1 1 calc R U . C 1
H18B H 0.136337 0.597374 0.154537 0.082 Uiso 1 1 calc R U . C 1
H18C H 0.125412 0.530662 0.095346 0.082 Uiso 1 1 calc R U . C 1
C19 C 0.9332(10) -0.0247(10) 0.2383(7) 0.036(3) Uani 1 1 d . . . C 1
C20 C 0.8810(14) -0.1948(10) 0.3336(8) 0.057(4) Uani 1 1 d . . . C 1
H20A H 0.875096 -0.148890 0.368848 0.086 Uiso 1 1 calc R U . C 1
H20B H 0.938948 -0.262371 0.349083 0.086 Uiso 1 1 calc R U . C 1
H20C H 0.807126 -0.213862 0.333573 0.086 Uiso 1 1 calc R U . C 1
C21 C 0.9253(12) -0.1693(12) 0.1910(8) 0.052(4) Uani 1 1 d . . . C 1
H21 H 0.916267 -0.238949 0.187757 0.063 Uiso 1 1 calc R U . C 1
C22 C 0.9516(13) -0.0854(11) 0.1318(8) 0.054(4) Uani 1 1 d . . . C 1
H22 H 0.965587 -0.087842 0.080595 0.065 Uiso 1 1 calc R U . C 1
C23 C 1.1905(14) 0.0870(13) 0.1442(9) 0.062(4) Uani 1 1 d . . . C 1
H23 H 1.217217 0.028609 0.120100 0.075 Uiso 1 1 calc R U . C 1
C24 C 1.2575(13) 0.1245(12) 0.1824(8) 0.056(4) Uani 1 1 d . . . C 1
H24 H 1.336472 0.097873 0.189811 0.067 Uiso 1 1 calc R U . C 1
C25 C 1.2187(13) 0.2743(12) 0.2543(8) 0.057(4) Uani 1 1 d . . . C 1
H25A H 1.217419 0.349936 0.224448 0.085 Uiso 1 1 calc R U . C 1
H25B H 1.296163 0.239300 0.269655 0.085 Uiso 1 1 calc R U . C 1
H25C H 1.165930 0.275298 0.299051 0.085 Uiso 1 1 calc R U . C 1
C26 C 1.0736(11) 0.2234(10) 0.1865(7) 0.040(3) Uani 1 1 d . . . C 1
C30 C 0.7322(12) 0.0702(10) 0.4360(6) 0.039(3) Uani 1 1 d . . . C 1
C31 C 0.7070(12) -0.0338(11) 0.4775(7) 0.045(3) Uani 1 1 d . . . C 1
H31 H 0.660014 -0.067728 0.457941 0.054 Uiso 1 1 calc R U . C 1
C32 C 0.7522(13) -0.0839(12) 0.5468(7) 0.053(4) Uani 1 1 d . . . C 1
H32 H 0.734984 -0.152369 0.574598 0.064 Uiso 1 1 calc R U . C 1
C33 C 0.8225(12) -0.0365(11) 0.5766(8) 0.051(3) Uani 1 1 d . . . C 1
H33 H 0.853552 -0.074231 0.623583 0.061 Uiso 1 1 calc R U . C 1
C34 C 0.8485(14) 0.0676(11) 0.5380(7) 0.051(4) Uani 1 1 d . . . C 1
C35 C 0.8019(11) 0.1205(10) 0.4675(6) 0.039(3) Uani 1 1 d . . . C 1
C40 C 0.6102(11) 0.0569(9) 0.3070(6) 0.036(3) Uani 1 1 d . . . C 1
C41 C 0.5216(11) 0.0059(10) 0.3460(7) 0.037(3) Uani 1 1 d . . . C 1
H41 H 0.487791 0.023151 0.391688 0.044 Uiso 1 1 calc R U . C 1
C42 C 0.4808(12) -0.0710(11) 0.3190(8) 0.050(3) Uani 1 1 d . . . C 1
H42 H 0.421027 -0.104624 0.346496 0.060 Uiso 1 1 calc R U . C 1
C43 C 0.5309(12) -0.0967(11) 0.2502(8) 0.048(3) Uani 1 1 d . . . C 1
H43 H 0.507919 -0.150974 0.233145 0.058 Uiso 1 1 calc R U . C 1
C44 C 0.6143(13) -0.0417(11) 0.2080(8) 0.051(4) Uani 1 1 d . . . C 1
H44 H 0.644216 -0.055237 0.160637 0.062 Uiso 1 1 calc R U . C 1
C45 C 0.6543(11) 0.0343(9) 0.2357(7) 0.037(3) Uani 1 1 d . . . C 1
H45 H 0.711030 0.070855 0.206660 0.045 Uiso 1 1 calc R U . C 1
C50 C 0.5393(11) 0.2376(10) 0.3769(7) 0.036(3) Uani 1 1 d . . . C 1
C51 C 0.4661(11) 0.3137(10) 0.3228(7) 0.040(3) Uani 1 1 d . . . C 1
H51 H 0.485039 0.318461 0.270781 0.048 Uiso 1 1 calc R U . C 1
C52 C 0.3659(13) 0.3822(10) 0.3457(8) 0.050(3) Uani 1 1 d . . . C 1
H52 H 0.318708 0.433631 0.309091 0.061 Uiso 1 1 calc R U . C 1
C53 C 0.3359(13) 0.3741(12) 0.4228(9) 0.055(4) Uani 1 1 d . . . C 1
H53 H 0.268363 0.420236 0.437833 0.066 Uiso 1 1 calc R U . C 1
C54 C 0.4033(13) 0.3000(12) 0.4768(8) 0.055(4) Uani 1 1 d . . . C 1
H54 H 0.381538 0.295186 0.528564 0.066 Uiso 1 1 calc R U . C 1
C55 C 0.5069(13) 0.2299(11) 0.4551(8) 0.050(3) Uani 1 1 d . . . C 1
H55 H 0.553236 0.178959 0.492367 0.060 Uiso 1 1 calc R U . C 1
B1 B 0.3586(15) 0.6783(12) 0.1603(9) 0.044(4) Uani 1 1 d D . . C 1
H1 H 0.267(5) 0.732(9) 0.150(7) 0.053 Uiso 1 1 d D U . G 1
B2 B 0.9768(18) 0.1223(14) 0.1113(9) 0.053(4) Uani 1 1 d D . . C 1
H2A H 0.984(13) 0.125(12) 0.047(2) 0.08(5) Uiso 1 1 d D . . H 1
H2B H 0.892(10) 0.188(13) 0.098(12) 0.15(8) Uiso 1 1 d D . . I 1
Pt2 Pt 0.5209(15) 0.4756(14) 0.0742(10) 0.031(5) Uiso 0.0277(15) 1 d . . P C 2
W2 W 0.341(2) 0.759(2) -0.0011(14) 0.051(7) Uiso 0.0277(15) 1 d . . P C 2


_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
C60 H60 0.9800 . ?
C60 Cl1 1.773(17) . ?
C60 Cl2 1.785(18) . ?
C60 Cl3 1.744(16) . ?
Pt1 S1 2.455(3) . ?
Pt1 S2 2.346(3) . ?
Pt1 P1 2.251(3) . ?
Pt1 C1 1.971(11) . ?
W1 N1 2.324(9) . ?
W1 N3 2.232(10) . ?
W1 N5 2.223(10) . ?
W1 C1 1.830(11) . ?
W1 C2 1.954(13) . ?
W1 C3 1.998(16) . ?
S1 C19 1.703(12) . ?
S2 C26 1.727(13) . ?
P1 C30 1.845(12) . ?
P1 C40 1.818(12) . ?
P1 C50 1.789(13) . ?
O1 C2 1.181(15) . ?
O2 C3 1.149(17) . ?
N1 N2 1.343(14) . ?
N1 C5 1.368(15) . ?
N2 C7 1.355(14) . ?
N2 B1 1.554(19) . ?
N3 N4 1.366(13) . ?
N3 C10 1.364(14) . ?
N4 C12 1.361(14) . ?
N4 B1 1.530(17) . ?
N5 N6 1.376(13) . ?
N5 C15 1.335(14) . ?
N6 C17 1.370(15) . ?
N6 B1 1.546(16) . ?
N7 C19 1.383(14) . ?
N7 C20 1.461(15) . ?
N7 C21 1.364(16) . ?
N8 C19 1.360(15) . ?
N8 C22 1.388(15) . ?
N8 B2 1.574(17) . ?
N9 C23 1.368(18) . ?
N9 C26 1.356(15) . ?
N9 B2 1.55(2) . ?
N10 C24 1.377(17) . ?
N10 C25 1.466(16) . ?
N10 C26 1.361(16) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.457(19) . ?
C5 C6 1.382(19) . ?
C6 H6 0.9300 . ?
C6 C7 1.38(2) . ?
C7 C8 1.47(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C10 1.472(18) . ?
C10 C11 1.388(18) . ?
C11 H11 0.9300 . ?
C11 C12 1.390(18) . ?
C12 C13 1.46(2) . ?
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 1.498(17) . ?
C15 C16 1.391(18) . ?
C16 H16 0.95(11) . ?
C16 C17 1.390(16) . ?
C17 C18 1.504(18) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.350(18) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.35(2) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C30 C31 1.405(16) . ?
C30 C35 1.405(17) . ?
C31 H31 0.9300 . ?
C31 C32 1.359(17) . ?
C32 H32 0.9300 . ?
C32 C33 1.367(18) . ?
C33 H33 0.9300 . ?
C33 C34 1.397(16) . ?
C34 C35 1.389(17) . ?
C40 C41 1.377(16) . ?
C40 C45 1.408(15) . ?
C41 H41 0.9300 . ?
C41 C42 1.399(16) . ?
C42 H42 0.9300 . ?
C42 C43 1.398(18) . ?
C43 H43 0.9300 . ?
C43 C44 1.373(18) . ?
C44 H44 0.9300 . ?
C44 C45 1.391(16) . ?
C45 H45 0.9300 . ?
C50 C51 1.397(17) . ?
C50 C55 1.403(16) . ?
C51 H51 0.9300 . ?
C51 C52 1.384(17) . ?
C52 H52 0.9300 . ?
C52 C53 1.380(19) . ?
C53 H53 0.9300 . ?
C53 C54 1.35(2) . ?
C54 H54 0.9300 . ?
C54 C55 1.414(19) . ?
C55 H55 0.9300 . ?
B1 H1 1.15(2) . ?
B2 H2A 1.15(2) . ?
B2 H2B 1.15(2) . ?
Pt2 Pt2 2.68(3) 2_665 ?

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
Cl1 C60 H60 110.0 . . ?
Cl1 C60 Cl2 109.0(9) . . ?
Cl2 C60 H60 110.0 . . ?
Cl3 C60 H60 110.0 . . ?
Cl3 C60 Cl1 109.7(9) . . ?
Cl3 C60 Cl2 108.0(10) . . ?
S2 Pt1 S1 93.66(11) . . ?
P1 Pt1 S1 85.47(11) . . ?
P1 Pt1 S2 169.76(11) . . ?
C1 Pt1 S1 178.5(3) . . ?
C1 Pt1 S2 85.5(3) . . ?
C1 Pt1 P1 95.6(3) . . ?
N3 W1 N1 79.3(4) . . ?
N5 W1 N1 79.6(4) . . ?
N5 W1 N3 82.8(4) . . ?
C1 W1 N1 172.1(4) . . ?
C1 W1 N3 108.5(4) . . ?
C1 W1 N5 102.4(4) . . ?
C1 W1 C2 84.3(5) . . ?
C1 W1 C3 82.7(5) . . ?
C2 W1 N1 93.7(4) . . ?
C2 W1 N3 95.0(5) . . ?
C2 W1 N5 173.3(4) . . ?
C2 W1 C3 85.6(6) . . ?
C3 W1 N1 89.6(5) . . ?
C3 W1 N3 168.8(5) . . ?
C3 W1 N5 95.2(5) . . ?
C19 S1 Pt1 109.0(4) . . ?
C26 S2 Pt1 108.0(4) . . ?
C30 P1 Pt1 107.9(4) . . ?
C40 P1 Pt1 116.0(4) . . ?
C40 P1 C30 107.9(5) . . ?
C50 P1 Pt1 119.2(4) . . ?
C50 P1 C30 101.9(6) . . ?
C50 P1 C40 102.6(5) . . ?
N2 N1 W1 119.9(8) . . ?
N2 N1 C5 107.0(10) . . ?
C5 N1 W1 130.5(10) . . ?
N1 N2 C7 111.2(11) . . ?
N1 N2 B1 119.8(10) . . ?
C7 N2 B1 128.9(13) . . ?
N4 N3 W1 121.6(7) . . ?
C10 N3 W1 130.9(9) . . ?
C10 N3 N4 107.0(10) . . ?
N3 N4 B1 120.4(9) . . ?
C12 N4 N3 110.5(10) . . ?
C12 N4 B1 129.1(12) . . ?
N6 N5 W1 121.7(7) . . ?
C15 N5 W1 131.4(9) . . ?
C15 N5 N6 106.8(10) . . ?
N5 N6 B1 119.4(10) . . ?
C17 N6 N5 110.3(9) . . ?
C17 N6 B1 129.4(11) . . ?
C19 N7 C20 124.3(11) . . ?
C21 N7 C19 109.5(11) . . ?
C21 N7 C20 126.1(11) . . ?
C19 N8 C22 108.7(10) . . ?
C19 N8 B2 126.0(10) . . ?
C22 N8 B2 125.3(11) . . ?
C23 N9 B2 124.5(13) . . ?
C26 N9 C23 107.1(12) . . ?
C26 N9 B2 128.3(13) . . ?
C24 N10 C25 123.5(13) . . ?
C26 N10 C24 110.1(12) . . ?
C26 N10 C25 126.4(12) . . ?
W1 C1 Pt1 166.9(6) . . ?
O1 C2 W1 179.5(11) . . ?
O2 C3 W1 178.6(14) . . ?
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 122.5(12) . . ?
N1 C5 C6 108.1(14) . . ?
C6 C5 C4 129.4(13) . . ?
C5 C6 H6 126.2 . . ?
C5 C6 C7 107.6(12) . . ?
C7 C6 H6 126.2 . . ?
N2 C7 C6 106.1(13) . . ?
N2 C7 C8 124.7(15) . . ?
C6 C7 C8 129.0(13) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
N3 C10 C9 121.5(12) . . ?
N3 C10 C11 108.4(12) . . ?
C11 C10 C9 130.1(12) . . ?
C10 C11 H11 126.2 . . ?
C10 C11 C12 107.7(11) . . ?
C12 C11 H11 126.2 . . ?
N4 C12 C11 106.4(12) . . ?
N4 C12 C13 124.2(13) . . ?
C11 C12 C13 129.3(12) . . ?
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 122.8(12) . . ?
N5 C15 C16 109.8(11) . . ?
C16 C15 C14 127.3(11) . . ?
C15 C16 H16 131(7) . . ?
C17 C16 H16 118(7) . . ?
C17 C16 C15 107.1(11) . . ?
N6 C17 C16 106.0(12) . . ?
N6 C17 C18 123.2(11) . . ?
C16 C17 C18 130.8(12) . . ?
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 S1 124.2(9) . . ?
N8 C19 S1 129.6(9) . . ?
N8 C19 N7 106.1(10) . . ?
N7 C20 H20A 109.5 . . ?
N7 C20 H20B 109.5 . . ?
N7 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C21 H21 126.3 . . ?
C22 C21 N7 107.5(12) . . ?
C22 C21 H21 126.3 . . ?
N8 C22 H22 125.9 . . ?
C21 C22 N8 108.1(11) . . ?
C21 C22 H22 125.9 . . ?
N9 C23 H23 124.7 . . ?
C24 C23 N9 110.7(14) . . ?
C24 C23 H23 124.7 . . ?
N10 C24 H24 127.6 . . ?
C23 C24 N10 104.8(13) . . ?
C23 C24 H24 127.6 . . ?
N10 C25 H25A 109.5 . . ?
N10 C25 H25B 109.5 . . ?
N10 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N9 C26 S2 129.8(11) . . ?
N9 C26 N10 107.3(12) . . ?
N10 C26 S2 122.9(10) . . ?
C31 C30 P1 123.1(10) . . ?
C31 C30 C35 119.3(11) . . ?
C35 C30 P1 117.4(9) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.0(12) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 119.1 . . ?
C31 C32 C33 121.8(12) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.3(12) . . ?
C34 C33 H33 119.3 . . ?
C35 C34 C33 117.6(12) . . ?
C34 C35 C30 121.0(11) . . ?
C41 C40 P1 122.0(9) . . ?
C41 C40 C45 117.4(11) . . ?
C45 C40 P1 120.6(9) . . ?
C40 C41 H41 119.0 . . ?
C40 C41 C42 122.0(11) . . ?
C42 C41 H41 119.0 . . ?
C41 C42 H42 120.4 . . ?
C43 C42 C41 119.2(12) . . ?
C43 C42 H42 120.4 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.8(12) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(12) . . ?
C45 C44 H44 119.9 . . ?
C40 C45 H45 119.4 . . ?
C44 C45 C40 121.1(12) . . ?
C44 C45 H45 119.4 . . ?
C51 C50 P1 119.2(9) . . ?
C51 C50 C55 118.4(12) . . ?
C55 C50 P1 122.4(10) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.8(12) . . ?
C52 C51 H51 119.6 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0(14) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 119.5 . . ?
C54 C53 C52 120.9(14) . . ?
C54 C53 H53 119.5 . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.3(13) . . ?
C55 C54 H54 119.8 . . ?
C50 C55 C54 119.5(13) . . ?
C50 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
N2 B1 H1 108(6) . . ?
N4 B1 N2 109.2(11) . . ?
N4 B1 N6 109.9(10) . . ?
N4 B1 H1 111(6) . . ?
N6 B1 N2 106.9(10) . . ?
N6 B1 H1 112(6) . . ?
N8 B2 H2A 110(7) . . ?
N8 B2 H2B 113(10) . . ?
N9 B2 N8 107.1(12) . . ?
N9 B2 H2A 119(7) . . ?
N9 B2 H2B 121(10) . . ?
H2A B2 H2B 85(10) . . ?

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 S1 C19 N7 -129.3(10) . . . . ?
Pt1 S1 C19 N8 54.5(13) . . . . ?
Pt1 S2 C26 N9 54.1(12) . . . . ?
Pt1 S2 C26 N10 -127.4(9) . . . . ?
Pt1 P1 C30 C31 -143.3(10) . . . . ?
Pt1 P1 C30 C35 41.9(10) . . . . ?
Pt1 P1 C40 C41 -176.4(9) . . . . ?
Pt1 P1 C40 C45 2.9(11) . . . . ?
Pt1 P1 C50 C51 60.7(10) . . . . ?
Pt1 P1 C50 C55 -120.9(9) . . . . ?
W1 N1 N2 C7 -162.3(8) . . . . ?
W1 N1 N2 B1 15.2(13) . . . . ?
W1 N1 C5 C4 -21.0(17) . . . . ?
W1 N1 C5 C6 161.6(8) . . . . ?
W1 N3 N4 C12 -174.5(8) . . . . ?
W1 N3 N4 B1 8.7(14) . . . . ?
W1 N3 C10 C9 -8.9(17) . . . . ?
W1 N3 C10 C11 172.6(8) . . . . ?
W1 N5 N6 C17 -175.8(7) . . . . ?
W1 N5 N6 B1 13.8(13) . . . . ?
W1 N5 C15 C14 -5.2(18) . . . . ?
W1 N5 C15 C16 174.7(8) . . . . ?
P1 C30 C31 C32 -175.7(11) . . . . ?
P1 C30 C35 C34 176.7(10) . . . . ?
P1 C40 C41 C42 -176.7(10) . . . . ?
P1 C40 C45 C44 177.0(10) . . . . ?
P1 C50 C51 C52 -179.7(9) . . . . ?
P1 C50 C55 C54 -179.5(10) . . . . ?
N1 N2 C7 C6 -2.3(14) . . . . ?
N1 N2 C7 C8 173.7(11) . . . . ?
N1 N2 B1 N4 49.2(14) . . . . ?
N1 N2 B1 N6 -69.6(14) . . . . ?
N1 C5 C6 C7 -2.1(14) . . . . ?
N2 N1 C5 C4 178.0(11) . . . . ?
N2 N1 C5 C6 0.6(13) . . . . ?
N3 W1 C1 Pt1 -169(3) . . . . ?
N3 N4 C12 C11 1.7(14) . . . . ?
N3 N4 C12 C13 178.3(12) . . . . ?
N3 N4 B1 N2 -64.9(13) . . . . ?
N3 N4 B1 N6 52.1(16) . . . . ?
N3 C10 C11 C12 0.8(14) . . . . ?
N4 N3 C10 C9 178.7(11) . . . . ?
N4 N3 C10 C11 0.2(13) . . . . ?
N5 W1 C1 Pt1 105(3) . . . . ?
N5 N6 C17 C16 0.1(13) . . . . ?
N5 N6 C17 C18 -179.9(11) . . . . ?
N5 N6 B1 N2 52.8(14) . . . . ?
N5 N6 B1 N4 -65.6(14) . . . . ?
N5 C15 C16 C17 1.6(14) . . . . ?
N6 N5 C15 C14 178.6(11) . . . . ?
N6 N5 C15 C16 -1.5(13) . . . . ?
N7 C21 C22 N8 -1.5(17) . . . . ?
N9 C23 C24 N10 -0.3(17) . . . . ?
C2 W1 C1 Pt1 -75(3) . . . . ?
C3 W1 C1 Pt1 11(3) . . . . ?
C4 C5 C6 C7 -179.2(13) . . . . ?
C5 N1 N2 C7 1.1(13) . . . . ?
C5 N1 N2 B1 178.6(10) . . . . ?
C5 C6 C7 N2 2.6(14) . . . . ?
C5 C6 C7 C8 -173.2(12) . . . . ?
C7 N2 B1 N4 -133.8(12) . . . . ?
C7 N2 B1 N6 107.4(13) . . . . ?
C9 C10 C11 C12 -177.5(12) . . . . ?
C10 N3 N4 C12 -1.2(13) . . . . ?
C10 N3 N4 B1 -178.1(10) . . . . ?
C10 C11 C12 N4 -1.5(14) . . . . ?
C10 C11 C12 C13 -177.9(14) . . . . ?
C12 N4 B1 N2 118.9(13) . . . . ?
C12 N4 B1 N6 -124.1(13) . . . . ?
C14 C15 C16 C17 -178.5(12) . . . . ?
C15 N5 N6 C17 0.8(12) . . . . ?
C15 N5 N6 B1 -169.5(10) . . . . ?
C15 C16 C17 N6 -1.0(14) . . . . ?
C15 C16 C17 C18 179.0(13) . . . . ?
C17 N6 B1 N2 -115.4(14) . . . . ?
C17 N6 B1 N4 126.1(13) . . . . ?
C19 N7 C21 C22 0.5(16) . . . . ?
C19 N8 C22 C21 2.0(16) . . . . ?
C19 N8 B2 N9 54.0(19) . . . . ?
C20 N7 C19 S1 7.3(18) . . . . ?
C20 N7 C19 N8 -175.8(12) . . . . ?
C20 N7 C21 C22 176.9(13) . . . . ?
C21 N7 C19 S1 -176.2(10) . . . . ?
C21 N7 C19 N8 0.8(14) . . . . ?
C22 N8 C19 S1 175.0(11) . . . . ?
C22 N8 C19 N7 -1.7(14) . . . . ?
C22 N8 B2 N9 -126.5(14) . . . . ?
C23 N9 C26 S2 179.6(10) . . . . ?
C23 N9 C26 N10 1.0(14) . . . . ?
C23 N9 B2 N8 67.0(17) . . . . ?
C24 N10 C26 S2 -180.0(9) . . . . ?
C24 N10 C26 N9 -1.2(14) . . . . ?
C25 N10 C24 C23 178.4(12) . . . . ?
C25 N10 C26 S2 2.6(18) . . . . ?
C25 N10 C26 N9 -178.6(11) . . . . ?
C26 N9 C23 C24 -0.4(16) . . . . ?
C26 N9 B2 N8 -108.5(15) . . . . ?
C26 N10 C24 C23 0.9(16) . . . . ?
C30 P1 C40 C41 62.4(12) . . . . ?
C30 P1 C40 C45 -118.3(10) . . . . ?
C30 P1 C50 C51 179.3(9) . . . . ?
C30 P1 C50 C55 -2.3(11) . . . . ?
C30 C31 C32 C33 -1(2) . . . . ?
C31 C30 C35 C34 2(2) . . . . ?
C31 C32 C33 C34 2(2) . . . . ?
C32 C33 C34 C35 -1(2) . . . . ?
C33 C34 C35 C30 -1(2) . . . . ?
C35 C30 C31 C32 -1(2) . . . . ?
C40 P1 C30 C31 -17.2(13) . . . . ?
C40 P1 C30 C35 168.0(10) . . . . ?
C40 P1 C50 C51 -69.0(10) . . . . ?
C40 P1 C50 C55 109.3(10) . . . . ?
C40 C41 C42 C43 0(2) . . . . ?
C41 C40 C45 C44 -3.6(18) . . . . ?
C41 C42 C43 C44 -4(2) . . . . ?
C42 C43 C44 C45 4(2) . . . . ?
C43 C44 C45 C40 0(2) . . . . ?
C45 C40 C41 C42 3.9(19) . . . . ?
C50 P1 C30 C31 90.4(11) . . . . ?
C50 P1 C30 C35 -84.4(11) . . . . ?
C50 P1 C40 C41 -44.7(12) . . . . ?
C50 P1 C40 C45 134.6(10) . . . . ?
C50 C51 C52 C53 -1.3(18) . . . . ?
C51 C50 C55 C54 -1.2(18) . . . . ?
C51 C52 C53 C54 0(2) . . . . ?
C52 C53 C54 C55 1(2) . . . . ?
C53 C54 C55 C50 0(2) . . . . ?
C55 C50 C51 C52 1.8(17) . . . . ?
B1 N2 C7 C6 -179.5(11) . . . . ?
B1 N2 C7 C8 -4(2) . . . . ?
B1 N4 C12 C11 178.2(12) . . . . ?
B1 N4 C12 C13 -5(2) . . . . ?
B1 N6 C17 C16 169.2(11) . . . . ?
B1 N6 C17 C18 -11(2) . . . . ?
B2 N8 C19 S1 -5(2) . . . . ?
B2 N8 C19 N7 177.9(13) . . . . ?
B2 N8 C22 C21 -177.6(14) . . . . ?
B2 N9 C23 C24 -176.7(12) . . . . ?
B2 N9 C26 S2 -4.3(19) . . . . ?
B2 N9 C26 N10 177.1(12) . . . . ?

_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 0.039 0.372 0.011 11.4 0.3 ?
2 -0.039 0.628 -0.011 11.4 0.3 ?


_ins_header                      
;
TITL LB015_Faces_050Filt in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  11.832548  12.640954  18.132545  74.2589  82.6395  76.4174
ZERR    2.00   0.000962   0.000532   0.000670   0.0035   0.0047   0.0051
LATT  1
SFAC C H B N O P S Cl W Pt
UNIT 90.00 94.00 4.00 20.00 4.00 2.00 4.00 6.00 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 1.417
_oxdiff_exptl_absorpt_empirical_full_min 0.602
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1997714'
loop_
_audit_author_name
_audit_author_address
'Anthony Hill'
;Australian national University
Australia
;
_audit_update_record             
;
2020-04-18 deposited with the CCDC.	2020-05-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_7                   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .         34 Ang**3 
RESPONSE: Solvent mask was ineffective, returning a mask of zero electrons. Despite rendering many Q peaks, no residual density consistent with solvent was found.
;
# end Validation Reply Form
_audit_creation_date             2020-04-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H47 B N7 O2 P Pt S2 W'
_chemical_formula_sum            'C41 H47 B N7 O2 P Pt S2 W'
_chemical_formula_weight         1154.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C41 H47 B1 N7 O2 P1 Pt1 S2 W1'
_chemical_oxdiff_usercomment     'CH/MeOH 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'
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'
S S 0.3331 0.5567 '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                   12.5263(2)
_cell_length_b                   12.9390(2)
_cell_length_c                   13.8769(2)
_cell_angle_alpha                76.4350(10)
_cell_angle_beta                 89.1410(10)
_cell_angle_gamma                82.5190(10)
_cell_volume                     2167.50(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21718
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.5970
_cell_measurement_theta_min      4.8630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.373
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_correction_T_min  0.315
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
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 yellow'
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1124
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 5 -6 0.0245
0 -5 6 0.0300
-8 -2 -1 0.0657
8 2 1 0.0478
-1 -8 -5 0.0256
2 5 -5 0.0239
-2 -3 7 0.0268
1 7 7 0.0092
-1 -7 -7 0.0166

_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.026
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
0.0537 4.8359 -5.9067 0.0299 0.2139 -0.9764
-0.3870 -4.9158 5.8538 -0.0246 -0.1736 0.9845
-8.0408 -1.8858 -1.3258 0.1269 0.9741 0.1872
8.0397 2.2500 0.8786 -0.1246 -0.9573 -0.2608
-1.0792 -8.0061 -4.6576 -0.8833 0.3111 0.3506
1.7804 5.2073 -5.4698 0.0092 -0.0011 -1.0000
-1.5823 -3.2007 7.2082 0.2502 -0.0904 0.9640
0.5042 6.6689 6.9931 0.9429 -0.3329 -0.0092
-0.5042 -6.6689 -6.9931 -0.9429 0.3329 0.0092

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39525
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.760
_diffrn_reflns_theta_min         3.544
_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 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00  90.00   1.00    1.41    --   36.95-125.00 -30.00   63
  2  ω     20.00 104.00   1.00    1.41    --   36.95  57.00-120.00   84
  3  ω     18.00 106.00   1.00    1.41    --   36.95  38.00-150.00   88
  4  ω    -30.00  54.00   1.00    1.41    --   36.95 -57.00 -60.00   84
  5  ω    -21.00  64.00   1.00    1.41    --   36.95 -77.00  30.00   85
  6  ω     18.00 106.00   1.00    1.41    --   36.95  38.00 120.00   88
  7  ω      5.00  31.00   1.00    1.41    --   36.95  87.00 155.31   26
  8  ω     42.00 130.00   1.00    5.62    --  111.00 -38.00  30.00   88
  9  ω    103.00 178.00   1.00    5.62    --  111.00  77.00 -30.00   75
 10  ω     44.00 131.00   1.00    5.62    --  111.00 -64.00 -60.00   87
 11  ω     41.00 109.00   1.00    5.62    --  111.00-111.00  90.00   68
 12  ω     42.00 130.00   1.00    5.62    --  111.00 -38.00-120.00   88
 13  ω     92.00 178.00   1.00    5.62    --  111.00  38.00  30.00   86
 14  ω     94.00 178.00   1.00    5.62    --  111.00  52.00-139.00   84
 15  ω     41.00 109.00   1.00    5.62    --  111.00-111.00-150.00   68
 16  ω     44.00 131.00   1.00    5.62    --  111.00 -64.00-150.00   87
 17  ω     41.00 109.00   1.00    5.62    --  111.00-111.00 -60.00   68
 18  ω     43.00 138.00   1.00    5.62    --  111.00 -77.00  90.00   95
 19  ω     41.00 109.00   1.00    5.62    --  111.00-111.00   0.00   68
 20  ω     65.00 178.00   1.00    5.62    --  111.00  12.00 -30.00  113
 21  ω    -54.00  30.00   1.00    1.41    --  -36.95  57.00-120.00   84
 22  ω      8.00 108.00   1.00    1.41    --   36.95  19.00  30.00  100
 23  ω      3.00  29.00   1.00    1.41    --   36.95  90.00  57.77   26
 24  ω      4.00  30.00   1.00    1.41    --   36.95  89.00   8.83   26
 25  ω    -30.00  54.00   1.00    1.41    --   36.95 -57.00  90.00   84
 26  ω      7.00  36.00   1.00    1.41    --   36.95  82.00 -37.49   29
 27  ω     91.00 178.00   1.00    5.62    --  111.00  64.00-120.00   87
 28  ω     92.00 178.00   1.00    5.62    --  111.00  38.00-150.00   86
 29  ω     86.00 178.00   1.00    5.62    --  111.00  25.00   0.00   92
 30  ω     92.00 178.00   1.00    5.62    --  111.00  38.00  60.00   86
 31  ω     94.00 178.00   1.00    5.62    --  111.00  50.00 -60.00   84
 32  ω     92.00 178.00   1.00    5.62    --  111.00  38.00 120.00   86
 33  ω     91.00 178.00   1.00    5.62    --  111.00  64.00  60.00   87
 34  ω     94.00 178.00   1.00    5.62    --  111.00  50.00   0.00   84
 35  ω     91.00 178.00   1.00    5.62    --  111.00  64.00 -90.00   87
 36  ω     92.00 178.00   1.00    5.62    --  111.00  38.00-180.00   86
 37  ω     27.00  90.00   1.00    1.41    --   36.95-125.00-180.00   63
 38  ω     18.00 106.00   1.00    1.41    --   36.95  38.00  90.00   88
 39  ω      5.00  31.00   1.00    1.41    --   36.95  87.00 -94.35   26
 40  ω     15.00 104.00   1.00    1.41    --   36.95  68.00 -54.40   89
 41  ω     10.00  42.00   1.00    1.41    --   36.95  77.00-164.94   32
 42  ω      5.00  31.00   1.00    1.41    --   36.95  87.00  92.69   26
 43  ω     94.00 178.00   1.00    5.62    --  111.00  50.00-120.00   84
 44  ω     94.00 178.00   1.00    5.62    --  111.00  50.00-180.00   84
 45  ω     86.00 178.00   1.00    5.62    --  111.00  73.00 109.88   92
 46  ω     91.00 178.00   1.00    5.62    --  111.00  64.00 -60.00   87
 47  ω     92.00 178.00   1.00    5.62    --  111.00  38.00   0.00   86
 48  ω     94.00 178.00   1.00    5.62    --  111.00  50.00  30.00   84
 49  ω     94.00 178.00   1.00    5.62    --  111.00  50.00 150.00   84
;
_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      -0.0448117000
_diffrn_orient_matrix_UB_12      0.0809836000
_diffrn_orient_matrix_UB_13      0.0608351000
_diffrn_orient_matrix_UB_21      -0.1145649000
_diffrn_orient_matrix_UB_22      -0.0011832000
_diffrn_orient_matrix_UB_23      -0.0382206000
_diffrn_orient_matrix_UB_31      -0.0160396000
_diffrn_orient_matrix_UB_32      -0.0932785000
_diffrn_orient_matrix_UB_33      0.0887906000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                7905
_reflns_number_total             8662
_reflns_odcompleteness_completeness 99.84
_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 1.171.40.36a (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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.341
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         8662
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.039
_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)+(0.0468P)²+0.6870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0709
_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.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C53(H53A,H53B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C16(H16), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C41(H41), C42(H42), C43(H43),
  C44(H44), C45(H45)
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), C52(H52A,H52B,H52C), C54(H54A,H54B,
 H54C)
;
_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 0.43562(2) 0.71313(2) 0.32403(2) 0.01700(5) Uani 1 1 d . . . . .
W1 W 0.15311(2) 0.85641(2) 0.27614(2) 0.01704(5) Uani 1 1 d . . . . .
S1 S 0.60723(6) 0.64853(7) 0.40844(6) 0.02553(17) Uani 1 1 d . . . . .
S2 S 0.45794(6) 0.83115(7) 0.42500(6) 0.02375(17) Uani 1 1 d . . . . .
P1 P 0.44821(6) 0.61260(6) 0.21018(6) 0.01818(15) Uani 1 1 d . . . . .
O1 O 0.2689(2) 1.0627(2) 0.2288(3) 0.0418(7) Uani 1 1 d . . . . .
O2 O 0.2024(2) 0.8633(3) 0.4947(2) 0.0400(7) Uani 1 1 d . . . . .
N1 N -0.0205(2) 0.9428(2) 0.2766(2) 0.0205(5) Uani 1 1 d . . . . .
N2 N -0.1034(2) 0.9021(2) 0.2420(2) 0.0203(5) Uani 1 1 d . . . . .
N3 N 0.0644(2) 0.7136(2) 0.3165(2) 0.0211(5) Uani 1 1 d . . . . .
N4 N -0.0274(2) 0.7077(2) 0.2662(2) 0.0207(5) Uani 1 1 d . . . . .
N5 N 0.0974(2) 0.8630(2) 0.1224(2) 0.0207(5) Uani 1 1 d . . . . .
N6 N -0.0016(2) 0.8347(2) 0.1053(2) 0.0204(5) Uani 1 1 d . . . . .
N7 N 0.6494(2) 0.7843(2) 0.5199(2) 0.0247(6) Uani 1 1 d . . . . .
C1 C 0.2908(3) 0.7841(3) 0.2848(2) 0.0217(6) Uani 1 1 d . . . . .
C2 C 0.2244(3) 0.9879(3) 0.2427(3) 0.0267(7) Uani 1 1 d . . . . .
C3 C 0.1816(3) 0.8604(3) 0.4147(3) 0.0256(7) Uani 1 1 d . . . . .
C4 C 0.0023(3) 1.0893(3) 0.3597(3) 0.0306(8) Uani 1 1 d . . . . .
H4A H 0.045754 1.044495 0.413724 0.046 Uiso 1 1 calc R U . . .
H4B H -0.044212 1.142875 0.383210 0.046 Uiso 1 1 calc R U . . .
H4C H 0.047975 1.123542 0.309302 0.046 Uiso 1 1 calc R U . . .
C5 C -0.0643(3) 1.0223(3) 0.3173(3) 0.0226(6) Uani 1 1 d . . . . .
C6 C -0.1774(3) 1.0310(3) 0.3105(3) 0.0252(7) Uani 1 1 d . . . . .
H6 H -0.227324 1.079033 0.333433 0.030 Uiso 1 1 calc R U . . .
C7 C -0.1986(3) 0.9533(3) 0.2626(3) 0.0228(6) Uani 1 1 d . . . . .
C8 C -0.3051(3) 0.9239(3) 0.2395(3) 0.0297(8) Uani 1 1 d . . . . .
H8A H -0.312317 0.931989 0.169277 0.045 Uiso 1 1 calc R U . . .
H8B H -0.361777 0.970002 0.261548 0.045 Uiso 1 1 calc R U . . .
H8C H -0.309787 0.850738 0.272902 0.045 Uiso 1 1 calc R U . . .
C9 C 0.1838(3) 0.5932(3) 0.4494(3) 0.0375(9) Uani 1 1 d . . . . .
H9A H 0.249065 0.589894 0.412489 0.056 Uiso 1 1 calc R U . . .
H9B H 0.180583 0.525367 0.495192 0.056 Uiso 1 1 calc R U . . .
H9C H 0.182546 0.648298 0.485373 0.056 Uiso 1 1 calc R U . . .
C10 C 0.0895(3) 0.6179(3) 0.3800(3) 0.0281(7) Uani 1 1 d . . . . .
C11 C 0.0142(3) 0.5507(3) 0.3696(3) 0.0330(8) Uani 1 1 d . . . . .
H11 H 0.013162 0.480117 0.404499 0.040 Uiso 1 1 calc R U . . .
C12 C -0.0582(3) 0.6094(3) 0.2975(3) 0.0276(7) Uani 1 1 d . . . . .
C13 C -0.1543(3) 0.5772(4) 0.2555(4) 0.0395(9) Uani 1 1 d . . . . .
H13A H -0.217001 0.625778 0.262707 0.059 Uiso 1 1 calc R U . . .
H13B H -0.164248 0.505722 0.290240 0.059 Uiso 1 1 calc R U . . .
H13C H -0.143376 0.579228 0.186469 0.059 Uiso 1 1 calc R U . . .
C14 C 0.2557(3) 0.9179(3) 0.0251(3) 0.0331(8) Uani 1 1 d . . . . .
H14A H 0.250730 0.992133 0.026773 0.050 Uiso 1 1 calc R U . . .
H14B H 0.285745 0.908340 -0.036743 0.050 Uiso 1 1 calc R U . . .
H14C H 0.301187 0.875342 0.078809 0.050 Uiso 1 1 calc R U . . .
C15 C 0.1468(3) 0.8838(3) 0.0351(3) 0.0256(7) Uani 1 1 d . . . . .
C16 C 0.0810(3) 0.8672(3) -0.0383(3) 0.0293(7) Uani 1 1 d . . . . .
H16 H 0.096575 0.875203 -0.105163 0.035 Uiso 1 1 calc R U . . .
C17 C -0.0119(3) 0.8365(3) 0.0079(3) 0.0277(7) Uani 1 1 d . . . . .
C18 C -0.1071(3) 0.8024(4) -0.0338(3) 0.0401(10) Uani 1 1 d . . . . .
H18A H -0.111816 0.728450 -0.003278 0.060 Uiso 1 1 calc R U . . .
H18B H -0.099297 0.810958 -0.104083 0.060 Uiso 1 1 calc R U . . .
H18C H -0.171459 0.845752 -0.020933 0.060 Uiso 1 1 calc R U . . .
C20 C 0.3363(3) 0.5473(3) 0.1806(2) 0.0228(6) Uani 1 1 d . . . . .
C21 C 0.2363(3) 0.6080(3) 0.1579(3) 0.0290(8) Uani 1 1 d . . . . .
H21 H 0.226634 0.679377 0.161925 0.035 Uiso 1 1 calc R U . . .
C22 C 0.1504(3) 0.5635(4) 0.1293(3) 0.0364(9) Uani 1 1 d . . . . .
H22 H 0.083803 0.605065 0.114036 0.044 Uiso 1 1 calc R U . . .
C23 C 0.1637(3) 0.4576(4) 0.1236(4) 0.0413(10) Uani 1 1 d . . . . .
H23 H 0.106162 0.427759 0.104505 0.050 Uiso 1 1 calc R U . . .
C24 C 0.2630(4) 0.3956(4) 0.1462(5) 0.0526(14) Uani 1 1 d . . . . .
H24 H 0.272026 0.324226 0.142305 0.063 Uiso 1 1 calc R U . . .
C25 C 0.3491(3) 0.4403(3) 0.1748(4) 0.0401(10) Uani 1 1 d . . . . .
H25 H 0.415517 0.398508 0.190212 0.048 Uiso 1 1 calc R U . . .
C30 C 0.5600(3) 0.5043(3) 0.2329(3) 0.0244(7) Uani 1 1 d . . . . .
C31 C 0.5716(3) 0.4353(3) 0.3271(3) 0.0307(8) Uani 1 1 d . . . . .
H31 H 0.525513 0.447191 0.377632 0.037 Uiso 1 1 calc R U . . .
C32 C 0.6529(3) 0.3482(3) 0.3445(4) 0.0383(9) Uani 1 1 d . . . . .
H32 H 0.660271 0.301445 0.406775 0.046 Uiso 1 1 calc R U . . .
C33 C 0.7226(3) 0.3307(3) 0.2704(4) 0.0416(11) Uani 1 1 d . . . . .
H33 H 0.776948 0.272824 0.283095 0.050 Uiso 1 1 calc R U . . .
C34 C 0.7116(3) 0.3996(3) 0.1768(4) 0.0394(10) Uani 1 1 d . . . . .
H34 H 0.758341 0.387587 0.126708 0.047 Uiso 1 1 calc R U . . .
C35 C 0.6302(3) 0.4869(3) 0.1578(3) 0.0289(8) Uani 1 1 d . . . . .
H35 H 0.622980 0.533228 0.095300 0.035 Uiso 1 1 calc R U . . .
C40 C 0.4788(3) 0.6987(3) 0.0921(2) 0.0215(6) Uani 1 1 d . . . . .
C41 C 0.4420(3) 0.6873(3) 0.0008(3) 0.0293(7) Uani 1 1 d . . . . .
H41 H 0.401472 0.632595 -0.001435 0.035 Uiso 1 1 calc R U . . .
C42 C 0.4663(3) 0.7580(3) -0.0865(3) 0.0336(8) Uani 1 1 d . . . . .
H42 H 0.441351 0.750322 -0.146865 0.040 Uiso 1 1 calc R U . . .
C43 C 0.5265(3) 0.8388(4) -0.0844(3) 0.0354(8) Uani 1 1 d . . . . .
H43 H 0.542728 0.885318 -0.143220 0.042 Uiso 1 1 calc R U . . .
C44 C 0.5630(4) 0.8508(4) 0.0051(3) 0.0419(10) Uani 1 1 d . . . . .
H44 H 0.603810 0.905512 0.006685 0.050 Uiso 1 1 calc R U . . .
C45 C 0.5389(3) 0.7810(4) 0.0935(3) 0.0354(9) Uani 1 1 d . . . . .
H45 H 0.563256 0.789865 0.153683 0.042 Uiso 1 1 calc R U . . .
C50 C 0.5822(3) 0.7587(3) 0.4604(2) 0.0220(6) Uani 1 1 d . . . . .
C51 C 0.7520(3) 0.7177(3) 0.5545(3) 0.0306(8) Uani 1 1 d . . . . .
H51A H 0.747167 0.644265 0.551798 0.037 Uiso 1 1 calc R U . . .
H51B H 0.765047 0.718572 0.623031 0.037 Uiso 1 1 calc R U . . .
C52 C 0.8458(3) 0.7569(4) 0.4925(3) 0.0388(9) Uani 1 1 d . . . . .
H52A H 0.835019 0.752743 0.425241 0.058 Uiso 1 1 calc R U . . .
H52B H 0.911408 0.712959 0.518677 0.058 Uiso 1 1 calc R U . . .
H52C H 0.850341 0.829967 0.494281 0.058 Uiso 1 1 calc R U . . .
C53 C 0.6222(3) 0.8822(3) 0.5582(3) 0.0277(7) Uani 1 1 d . . . . .
H53A H 0.584207 0.938577 0.506912 0.033 Uiso 1 1 calc R U . . .
H53B H 0.688107 0.906696 0.574657 0.033 Uiso 1 1 calc R U . . .
C54 C 0.5527(3) 0.8612(3) 0.6494(3) 0.0350(8) Uani 1 1 d . . . . .
H54A H 0.485552 0.841389 0.632253 0.053 Uiso 1 1 calc R U . . .
H54B H 0.539288 0.924955 0.674202 0.053 Uiso 1 1 calc R U . . .
H54C H 0.589356 0.804044 0.699556 0.053 Uiso 1 1 calc R U . . .
B1 B -0.0797(3) 0.8073(3) 0.1903(3) 0.0223(7) Uani 1 1 d . . . . .
H1 H -0.162(3) 0.789(3) 0.164(3) 0.023(10) 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 S1 2.4166(8) . ?
Pt1 S2 2.3452(7) . ?
Pt1 P1 2.2618(7) . ?
Pt1 C1 1.948(3) . ?
W1 N1 2.312(3) . ?
W1 N3 2.234(3) . ?
W1 N5 2.233(3) . ?
W1 C1 1.843(3) . ?
W1 C2 1.979(4) . ?
W1 C3 1.975(3) . ?
S1 C50 1.734(3) . ?
S2 C50 1.723(3) . ?
P1 C20 1.826(3) . ?
P1 C30 1.822(3) . ?
P1 C40 1.819(4) . ?
O1 C2 1.156(5) . ?
O2 C3 1.153(5) . ?
N1 N2 1.364(4) . ?
N1 C5 1.340(4) . ?
N2 C7 1.348(4) . ?
N2 B1 1.554(4) . ?
N3 N4 1.374(4) . ?
N3 C10 1.344(5) . ?
N4 C12 1.348(5) . ?
N4 B1 1.538(5) . ?
N5 N6 1.377(4) . ?
N5 C15 1.338(5) . ?
N6 C17 1.355(4) . ?
N6 B1 1.527(5) . ?
N7 C50 1.313(4) . ?
N7 C51 1.470(4) . ?
N7 C53 1.484(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.495(4) . ?
C5 C6 1.409(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(5) . ?
C7 C8 1.494(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C10 1.489(5) . ?
C10 C11 1.393(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(6) . ?
C12 C13 1.493(5) . ?
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 1.483(5) . ?
C15 C16 1.392(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(6) . ?
C17 C18 1.494(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 C21 1.387(5) . ?
C20 C25 1.394(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.392(5) . ?
C25 H25 0.9300 . ?
C30 C31 1.397(6) . ?
C30 C35 1.393(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.395(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.378(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.390(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.397(5) . ?
C35 H35 0.9300 . ?
C40 C41 1.399(4) . ?
C40 C45 1.386(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.392(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.373(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.380(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.397(6) . ?
C45 H45 0.9300 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.516(6) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.518(5) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
B1 H1 1.17(4) . ?

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
S2 Pt1 S1 74.05(3) . . ?
P1 Pt1 S1 99.49(3) . . ?
P1 Pt1 S2 167.00(3) . . ?
C1 Pt1 S1 164.77(9) . . ?
C1 Pt1 S2 91.60(9) . . ?
C1 Pt1 P1 95.57(9) . . ?
N3 W1 N1 80.61(10) . . ?
N5 W1 N1 79.00(10) . . ?
N5 W1 N3 83.72(10) . . ?
C1 W1 N1 176.17(12) . . ?
C1 W1 N3 97.87(12) . . ?
C1 W1 N5 104.38(12) . . ?
C1 W1 C2 85.19(14) . . ?
C1 W1 C3 83.76(13) . . ?
C2 W1 N1 96.27(12) . . ?
C2 W1 N3 176.71(12) . . ?
C2 W1 N5 96.73(12) . . ?
C3 W1 N1 92.85(11) . . ?
C3 W1 N3 94.74(13) . . ?
C3 W1 N5 171.85(11) . . ?
C3 W1 C2 84.35(15) . . ?
C50 S1 Pt1 85.61(11) . . ?
C50 S2 Pt1 88.13(11) . . ?
C20 P1 Pt1 122.45(11) . . ?
C30 P1 Pt1 113.91(10) . . ?
C30 P1 C20 103.04(15) . . ?
C40 P1 Pt1 107.45(10) . . ?
C40 P1 C20 103.94(15) . . ?
C40 P1 C30 104.29(16) . . ?
N2 N1 W1 119.51(19) . . ?
C5 N1 W1 132.8(2) . . ?
C5 N1 N2 107.0(3) . . ?
N1 N2 B1 120.1(3) . . ?
C7 N2 N1 110.3(3) . . ?
C7 N2 B1 129.6(3) . . ?
N4 N3 W1 121.7(2) . . ?
C10 N3 W1 131.3(2) . . ?
C10 N3 N4 106.7(3) . . ?
N3 N4 B1 119.3(3) . . ?
C12 N4 N3 109.9(3) . . ?
C12 N4 B1 130.8(3) . . ?
N6 N5 W1 120.9(2) . . ?
C15 N5 W1 131.8(2) . . ?
C15 N5 N6 107.1(3) . . ?
N5 N6 B1 120.5(3) . . ?
C17 N6 N5 109.2(3) . . ?
C17 N6 B1 130.3(3) . . ?
C50 N7 C51 122.9(3) . . ?
C50 N7 C53 120.4(3) . . ?
C51 N7 C53 116.7(3) . . ?
W1 C1 Pt1 167.07(19) . . ?
O1 C2 W1 175.9(3) . . ?
O2 C3 W1 177.3(3) . . ?
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 122.5(3) . . ?
N1 C5 C6 109.3(3) . . ?
C6 C5 C4 128.2(3) . . ?
C5 C6 H6 127.2 . . ?
C7 C6 C5 105.7(3) . . ?
C7 C6 H6 127.2 . . ?
N2 C7 C6 107.7(3) . . ?
N2 C7 C8 123.6(3) . . ?
C6 C7 C8 128.6(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
N3 C10 C9 122.9(3) . . ?
N3 C10 C11 109.3(3) . . ?
C11 C10 C9 127.8(4) . . ?
C10 C11 H11 126.8 . . ?
C12 C11 C10 106.5(3) . . ?
C12 C11 H11 126.8 . . ?
N4 C12 C11 107.7(3) . . ?
N4 C12 C13 122.7(4) . . ?
C11 C12 C13 129.6(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
N5 C15 C14 122.1(3) . . ?
N5 C15 C16 109.5(3) . . ?
C16 C15 C14 128.4(3) . . ?
C15 C16 H16 126.8 . . ?
C17 C16 C15 106.3(3) . . ?
C17 C16 H16 126.8 . . ?
N6 C17 C16 107.8(3) . . ?
N6 C17 C18 122.7(4) . . ?
C16 C17 C18 129.4(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C20 P1 118.7(3) . . ?
C21 C20 C25 118.8(3) . . ?
C25 C20 P1 122.4(3) . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(4) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.4(4) . . ?
C24 C25 H25 119.8 . . ?
C31 C30 P1 118.4(3) . . ?
C35 C30 P1 121.5(3) . . ?
C35 C30 C31 120.1(3) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.3(4) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(4) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(4) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(4) . . ?
C35 C34 H34 120.0 . . ?
C30 C35 C34 119.8(4) . . ?
C30 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C41 C40 P1 123.1(3) . . ?
C45 C40 P1 117.9(3) . . ?
C45 C40 C41 118.9(3) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 119.9(3) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.8(3) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.7(4) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.3(4) . . ?
C45 C44 H44 119.9 . . ?
C40 C45 C44 120.4(3) . . ?
C40 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
S2 C50 S1 112.10(18) . . ?
N7 C50 S1 124.3(3) . . ?
N7 C50 S2 123.6(3) . . ?
N7 C51 H51A 109.2 . . ?
N7 C51 H51B 109.2 . . ?
N7 C51 C52 112.0(3) . . ?
H51A C51 H51B 107.9 . . ?
C52 C51 H51A 109.2 . . ?
C52 C51 H51B 109.2 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N7 C53 H53A 109.3 . . ?
N7 C53 H53B 109.3 . . ?
N7 C53 C54 111.4(3) . . ?
H53A C53 H53B 108.0 . . ?
C54 C53 H53A 109.3 . . ?
C54 C53 H53B 109.3 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N2 B1 H1 108(2) . . ?
N4 B1 N2 109.0(3) . . ?
N4 B1 H1 108(2) . . ?
N6 B1 N2 110.3(3) . . ?
N6 B1 N4 108.5(3) . . ?
N6 B1 H1 113(2) . . ?

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 S1 C50 S2 3.01(17) . . . . ?
Pt1 S1 C50 N7 -177.1(3) . . . . ?
Pt1 S2 C50 S1 -3.09(18) . . . . ?
Pt1 S2 C50 N7 177.1(3) . . . . ?
Pt1 P1 C20 C21 50.8(3) . . . . ?
Pt1 P1 C20 C25 -132.7(3) . . . . ?
Pt1 P1 C30 C31 51.0(3) . . . . ?
Pt1 P1 C30 C35 -131.7(2) . . . . ?
Pt1 P1 C40 C41 -147.1(3) . . . . ?
Pt1 P1 C40 C45 31.0(3) . . . . ?
W1 N1 N2 C7 170.4(2) . . . . ?
W1 N1 N2 B1 -7.9(4) . . . . ?
W1 N1 C5 C4 12.2(6) . . . . ?
W1 N1 C5 C6 -169.1(2) . . . . ?
W1 N3 N4 C12 173.2(2) . . . . ?
W1 N3 N4 B1 -8.8(4) . . . . ?
W1 N3 C10 C9 8.1(5) . . . . ?
W1 N3 C10 C11 -172.4(2) . . . . ?
W1 N5 N6 C17 -174.6(2) . . . . ?
W1 N5 N6 B1 5.2(4) . . . . ?
W1 N5 C15 C14 -5.6(5) . . . . ?
W1 N5 C15 C16 173.9(2) . . . . ?
P1 C20 C21 C22 176.2(3) . . . . ?
P1 C20 C25 C24 -176.1(4) . . . . ?
P1 C30 C31 C32 176.4(3) . . . . ?
P1 C30 C35 C34 -176.6(3) . . . . ?
P1 C40 C41 C42 178.3(3) . . . . ?
P1 C40 C45 C44 -178.8(4) . . . . ?
N1 N2 C7 C6 1.1(4) . . . . ?
N1 N2 C7 C8 -176.6(3) . . . . ?
N1 N2 B1 N4 65.0(4) . . . . ?
N1 N2 B1 N6 -53.9(4) . . . . ?
N1 C5 C6 C7 -0.7(4) . . . . ?
N2 N1 C5 C4 -177.5(3) . . . . ?
N2 N1 C5 C6 1.3(4) . . . . ?
N3 W1 C1 Pt1 -95.2(9) . . . . ?
N3 N4 C12 C11 0.3(4) . . . . ?
N3 N4 C12 C13 -178.8(3) . . . . ?
N3 N4 B1 N2 -55.5(4) . . . . ?
N3 N4 B1 N6 64.6(3) . . . . ?
N3 C10 C11 C12 -0.3(4) . . . . ?
N4 N3 C10 C9 -179.0(3) . . . . ?
N4 N3 C10 C11 0.5(4) . . . . ?
N5 W1 C1 Pt1 179.3(8) . . . . ?
N5 N6 C17 C16 -0.6(4) . . . . ?
N5 N6 C17 C18 175.6(3) . . . . ?
N5 N6 B1 N2 56.6(4) . . . . ?
N5 N6 B1 N4 -62.7(4) . . . . ?
N5 C15 C16 C17 0.7(4) . . . . ?
N6 N5 C15 C14 179.5(3) . . . . ?
N6 N5 C15 C16 -1.1(4) . . . . ?
C2 W1 C1 Pt1 83.6(9) . . . . ?
C3 W1 C1 Pt1 -1.3(9) . . . . ?
C4 C5 C6 C7 178.0(4) . . . . ?
C5 N1 N2 C7 -1.5(4) . . . . ?
C5 N1 N2 B1 -179.8(3) . . . . ?
C5 C6 C7 N2 -0.2(4) . . . . ?
C5 C6 C7 C8 177.2(4) . . . . ?
C7 N2 B1 N4 -112.9(4) . . . . ?
C7 N2 B1 N6 128.1(4) . . . . ?
C9 C10 C11 C12 179.1(4) . . . . ?
C10 N3 N4 C12 -0.5(4) . . . . ?
C10 N3 N4 B1 177.5(3) . . . . ?
C10 C11 C12 N4 0.0(4) . . . . ?
C10 C11 C12 C13 179.0(4) . . . . ?
C12 N4 B1 N2 122.0(4) . . . . ?
C12 N4 B1 N6 -117.9(4) . . . . ?
C14 C15 C16 C17 -179.8(3) . . . . ?
C15 N5 N6 C17 1.0(4) . . . . ?
C15 N5 N6 B1 -179.1(3) . . . . ?
C15 C16 C17 N6 -0.1(4) . . . . ?
C15 C16 C17 C18 -176.0(4) . . . . ?
C17 N6 B1 N2 -123.6(3) . . . . ?
C17 N6 B1 N4 117.2(4) . . . . ?
C20 P1 C30 C31 -83.8(3) . . . . ?
C20 P1 C30 C35 93.4(3) . . . . ?
C20 P1 C40 C41 -16.0(3) . . . . ?
C20 P1 C40 C45 162.2(3) . . . . ?
C20 C21 C22 C23 0.3(7) . . . . ?
C21 C20 C25 C24 0.4(7) . . . . ?
C21 C22 C23 C24 -0.1(8) . . . . ?
C22 C23 C24 C25 0.1(9) . . . . ?
C23 C24 C25 C20 -0.2(9) . . . . ?
C25 C20 C21 C22 -0.4(6) . . . . ?
C30 P1 C20 C21 -179.4(3) . . . . ?
C30 P1 C20 C25 -2.9(4) . . . . ?
C30 P1 C40 C41 91.7(3) . . . . ?
C30 P1 C40 C45 -90.2(3) . . . . ?
C30 C31 C32 C33 0.9(5) . . . . ?
C31 C30 C35 C34 0.6(5) . . . . ?
C31 C32 C33 C34 -0.6(6) . . . . ?
C32 C33 C34 C35 0.3(6) . . . . ?
C33 C34 C35 C30 -0.3(5) . . . . ?
C35 C30 C31 C32 -0.9(5) . . . . ?
C40 P1 C20 C21 -70.9(3) . . . . ?
C40 P1 C20 C25 105.7(4) . . . . ?
C40 P1 C30 C31 167.8(3) . . . . ?
C40 P1 C30 C35 -14.9(3) . . . . ?
C40 C41 C42 C43 0.3(6) . . . . ?
C41 C40 C45 C44 -0.6(6) . . . . ?
C41 C42 C43 C44 -0.4(6) . . . . ?
C42 C43 C44 C45 0.0(7) . . . . ?
C43 C44 C45 C40 0.5(7) . . . . ?
C45 C40 C41 C42 0.2(5) . . . . ?
C50 N7 C51 C52 96.8(4) . . . . ?
C50 N7 C53 C54 84.2(4) . . . . ?
C51 N7 C50 S1 -3.9(5) . . . . ?
C51 N7 C50 S2 175.9(3) . . . . ?
C51 N7 C53 C54 -93.9(4) . . . . ?
C53 N7 C50 S1 178.0(3) . . . . ?
C53 N7 C50 S2 -2.1(5) . . . . ?
C53 N7 C51 C52 -85.1(4) . . . . ?
B1 N2 C7 C6 179.1(3) . . . . ?
B1 N2 C7 C8 1.5(6) . . . . ?
B1 N4 C12 C11 -177.3(3) . . . . ?
B1 N4 C12 C13 3.6(6) . . . . ?
B1 N6 C17 C16 179.6(3) . . . . ?
B1 N6 C17 C18 -4.2(6) . . . . ?


_ins_header                      
;
TITL LB028_Rint016Faces in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  12.526276  12.938982  13.876893  76.4350  89.1406  82.5192
ZERR    2.00   0.000207   0.000203   0.000218   0.0013   0.0013   0.0013
LATT  1
SFAC C H B N O P S W Pt
UNIT 82.00 94.00 2.00 14.00 4.00 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 1.365
_oxdiff_exptl_absorpt_empirical_full_min 0.730
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1997713'
loop_
_audit_author_name
_audit_author_address
'Anthony Hill'
;Australian national University
Australia
;
_audit_update_record             
;
2020-04-18 deposited with the CCDC.	2020-05-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_6                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         21 Note  
RESPONSE: Beamstop.
;
_vrf_PLAT605_6                   
;
PROBLEM: Largest Solvent Accessible VOID in the Structure        164 A**3   
RESPONSE: Results from solvent masked from the strcture. Attrbuted to
chloroform molecules. See mask details.
;
# end Validation Reply Form
_audit_creation_date             2020-04-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H46 B Br Mo N6 O2 P2 Pt'
_chemical_formula_sum            'C44 H46 B Br Mo N6 O2 P2 Pt'
_chemical_formula_weight         1134.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C55  H46  B1  N6  O2  P2  Br1  Mo1  Pt1  Cl1'
_chemical_oxdiff_usercomment     'DCM slow evap, 25 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'

_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        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   42.7794(12)
_cell_length_b                   10.3970(3)
_cell_length_c                   20.4764(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.581(3)
_cell_angle_gamma                90
_cell_volume                     9078.3(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12738
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.4270
_cell_measurement_theta_min      3.7310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.348
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
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 yellow'
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4464
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 1 -29 0.1523
60 1 1 0.0249
-60 -1 0 0.0371
5 15 1 0.0458
-4 -14 -6 0.0777
-9 -2 29 0.0980

_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.067
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
8.5405 0.5349 -28.7955 0.2149 0.8956 -0.3896
59.6907 1.3569 0.8442 0.9802 -0.1289 0.1504
-59.9905 -0.7369 -0.2639 -0.9861 0.1297 -0.1039
5.0401 14.5959 1.1157 0.0918 0.3820 0.9196
-3.5598 -14.3146 -5.8674 -0.0550 -0.2287 -0.9719
-8.9172 -1.7118 28.6031 -0.2215 -0.9232 0.3139

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31105
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.737
_diffrn_reflns_theta_min         3.360
_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 0.997
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  84.50   0.75  103.58    --   10.91  37.00 -90.00  130
  2  ω    -30.00  90.00   0.75  103.58    --   10.91  19.00-150.00  160
  3  ω    -39.00 -12.00   0.75  103.58    --  -10.52  57.00 150.00   36
;
_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      0.0164389000
_diffrn_orient_matrix_UB_12      0.0008106000
_diffrn_orient_matrix_UB_13      -0.0025707000
_diffrn_orient_matrix_UB_21      -0.0023853000
_diffrn_orient_matrix_UB_22      0.0293827000
_diffrn_orient_matrix_UB_23      -0.0312631000
_diffrn_orient_matrix_UB_31      0.0009099000
_diffrn_orient_matrix_UB_32      0.0615478000
_diffrn_orient_matrix_UB_33      0.0149422000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                9093
_reflns_number_total             10894
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.726
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         10894
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²+116.5511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0929
_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. Restrained distances
 B1-H1
 1.15 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C35(H35A,H35B)
3.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C2(H2), C55(H55), C34(H34), C4(H4), C6(H6), C21(H21), C11(H11),
 C51(H51), C25(H25), C33(H33), C22(H22), C32(H32), C53(H53), C52(H52), C54(H54),
  C01J(H01J), C44(H44), C24(H24), C23(H23)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C14(H14A,H14B,H14C), C13(H13A,H13B,
 H13C), C26(H26A,H26B,H26C), C8(H8A,H8B,H8C)
;
_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 0.66848(2) 0.47124(2) 0.67773(2) 0.01600(6) Uani 1 1 d . . . . .
Mo1 Mo 0.60097(2) 0.35628(4) 0.56224(2) 0.01826(10) Uani 1 1 d . . . . .
Br1 Br 0.67156(2) 0.24147(6) 0.70888(4) 0.03818(17) Uani 1 1 d . . . . .
P2 P 0.66513(3) 0.68028(13) 0.65338(6) 0.0156(3) Uani 1 1 d . . . . .
P1 P 0.71709(3) 0.52256(13) 0.73213(6) 0.0171(3) Uani 1 1 d . . . . .
C1 C 0.63104(13) 0.4280(5) 0.6186(2) 0.0194(11) Uani 1 1 d . . . . .
O1 O 0.64546(12) 0.1169(4) 0.5601(2) 0.0440(12) Uani 1 1 d . . . . .
N5 N 0.56383(10) 0.5062(4) 0.5461(2) 0.0181(9) Uani 1 1 d . . . . .
N6 N 0.54960(10) 0.5268(4) 0.4843(2) 0.0210(9) Uani 1 1 d . . . . .
O2 O 0.57408(11) 0.2383(4) 0.6867(2) 0.0386(11) Uani 1 1 d . . . . .
C50 C 0.65122(13) 0.7356(5) 0.5722(2) 0.0169(10) Uani 1 1 d . . . . .
C36 C 0.70436(12) 0.7492(5) 0.6682(3) 0.0207(11) Uani 1 1 d . . . . .
H36A H 0.716979 0.726484 0.632611 0.025 Uiso 1 1 calc R U . . .
H36B H 0.702962 0.842183 0.670143 0.025 Uiso 1 1 calc R U . . .
C30 C 0.74886(12) 0.4735(5) 0.6831(2) 0.0179(10) Uani 1 1 d . . . . .
C40 C 0.64157(13) 0.7691(5) 0.7080(3) 0.0197(11) Uani 1 1 d . . . . .
N4 N 0.59566(11) 0.4788(5) 0.4200(2) 0.0221(10) Uani 1 1 d . . . . .
N2 N 0.55492(11) 0.3083(5) 0.4323(2) 0.0228(10) Uani 1 1 d . . . . .
N1 N 0.56463(11) 0.2484(5) 0.4899(2) 0.0240(10) Uani 1 1 d . . . . .
C31 C 0.74246(13) 0.3984(5) 0.6274(3) 0.0223(12) Uani 1 1 d . . . . .
H31 H 0.721963 0.373583 0.614900 0.027 Uiso 1 1 calc R U . . .
N3 N 0.61679(11) 0.4326(4) 0.4681(2) 0.0221(10) Uani 1 1 d . . . . .
C3 C 0.58341(14) 0.2828(6) 0.6412(3) 0.0260(12) Uani 1 1 d . . . . .
C20 C 0.73040(12) 0.4800(5) 0.8161(2) 0.0182(10) Uani 1 1 d . . . . .
C2 C 0.63357(13) 0.7134(6) 0.7655(3) 0.0254(12) Uani 1 1 d . . . . .
H2 H 0.639574 0.629169 0.775227 0.031 Uiso 1 1 calc R U . . .
C35 C 0.71968(13) 0.6978(5) 0.7325(3) 0.0192(11) Uani 1 1 d . . . . .
H35A H 0.709112 0.732240 0.768911 0.023 Uiso 1 1 calc R U . . .
H35B H 0.741487 0.724182 0.737774 0.023 Uiso 1 1 calc R U . . .
C15 C 0.55070(13) 0.5884(5) 0.5859(3) 0.0216(11) Uani 1 1 d . . . . .
C17 C 0.52792(13) 0.6212(5) 0.4867(3) 0.0231(12) Uani 1 1 d . . . . .
C16 C 0.62945(14) 0.2048(6) 0.5616(3) 0.0277(13) Uani 1 1 d . . . . .
C9 C 0.67477(13) 0.4212(6) 0.4882(3) 0.0301(13) Uani 1 1 d . . . . .
H9A H 0.677064 0.472704 0.527149 0.045 Uiso 1 1 calc R U . . .
H9B H 0.692372 0.435217 0.462748 0.045 Uiso 1 1 calc R U . . .
H9C H 0.673854 0.331958 0.499975 0.045 Uiso 1 1 calc R U . . .
C55 C 0.67135(15) 0.7914(6) 0.5297(3) 0.0296(13) Uani 1 1 d . . . . .
H55 H 0.692668 0.798748 0.542149 0.036 Uiso 1 1 calc R U . . .
C41 C 0.63270(14) 0.8970(6) 0.6941(3) 0.0254(12) Uani 1 1 d . . . . .
C34 C 0.77987(13) 0.5077(5) 0.7015(3) 0.0234(12) Uani 1 1 d . . . . .
H34 H 0.784487 0.556868 0.738937 0.028 Uiso 1 1 calc R U . . .
C18 C 0.50806(14) 0.6685(6) 0.4280(3) 0.0340(15) Uani 1 1 d . . . . .
H18A H 0.493391 0.731135 0.441451 0.051 Uiso 1 1 calc R U . . .
H18B H 0.496842 0.597504 0.407301 0.051 Uiso 1 1 calc R U . . .
H18C H 0.521213 0.707072 0.397565 0.051 Uiso 1 1 calc R U . . .
C5 C 0.55523(14) 0.1257(6) 0.4840(3) 0.0287(13) Uani 1 1 d . . . . .
C4 C 0.52822(13) 0.6622(5) 0.5504(3) 0.0246(12) Uani 1 1 d . . . . .
H4 H 0.515847 0.726483 0.566614 0.030 Uiso 1 1 calc R U . . .
C14 C 0.56020(15) 0.5924(6) 0.6579(3) 0.0312(14) Uani 1 1 d . . . . .
H14A H 0.546789 0.536802 0.680594 0.047 Uiso 1 1 calc R U . . .
H14B H 0.558340 0.678879 0.673655 0.047 Uiso 1 1 calc R U . . .
H14C H 0.581541 0.564271 0.665673 0.047 Uiso 1 1 calc R U . . .
C6 C 0.54017(15) 0.1058(6) 0.4216(3) 0.0343(15) Uani 1 1 d . . . . .
H6 H 0.531702 0.029238 0.404656 0.041 Uiso 1 1 calc R U . . .
C21 C 0.75237(14) 0.5552(5) 0.8525(3) 0.0249(12) Uani 1 1 d . . . . .
H21 H 0.760879 0.626729 0.833137 0.030 Uiso 1 1 calc R U . . .
C7 C 0.54050(13) 0.2232(6) 0.3904(3) 0.0271(13) Uani 1 1 d . . . . .
C11 C 0.64237(14) 0.5209(6) 0.3889(3) 0.0260(12) Uani 1 1 d . . . . .
H11 H 0.658576 0.549212 0.364801 0.031 Uiso 1 1 calc R U . . .
C51 C 0.61968(14) 0.7245(6) 0.5525(3) 0.0274(13) Uani 1 1 d . . . . .
H51 H 0.606100 0.687327 0.580308 0.033 Uiso 1 1 calc R U . . .
C25 C 0.71859(13) 0.3720(5) 0.8457(3) 0.0226(12) Uani 1 1 d . . . . .
H25 H 0.704462 0.318630 0.821896 0.027 Uiso 1 1 calc R U . . .
C33 C 0.80391(13) 0.4685(6) 0.6640(3) 0.0261(12) Uani 1 1 d . . . . .
H33 H 0.824485 0.492532 0.676327 0.031 Uiso 1 1 calc R U . . .
C22 C 0.76178(15) 0.5254(6) 0.9170(3) 0.0327(14) Uani 1 1 d . . . . .
H22 H 0.776565 0.576301 0.940550 0.039 Uiso 1 1 calc R U . . .
C32 C 0.76673(15) 0.3605(6) 0.5904(3) 0.0300(14) Uani 1 1 d . . . . .
H32 H 0.762238 0.311747 0.552797 0.036 Uiso 1 1 calc R U . . .
C13 C 0.59495(16) 0.5948(7) 0.3126(3) 0.0364(15) Uani 1 1 d . . . . .
H13A H 0.582435 0.665693 0.325554 0.055 Uiso 1 1 calc R U . . .
H13B H 0.581726 0.532842 0.289256 0.055 Uiso 1 1 calc R U . . .
H13C H 0.610386 0.625530 0.284861 0.055 Uiso 1 1 calc R U . . .
C53 C 0.62791(15) 0.8244(6) 0.4501(3) 0.0304(14) Uani 1 1 d . . . . .
H53 H 0.620009 0.854600 0.409361 0.037 Uiso 1 1 calc R U . . .
C12 C 0.61097(13) 0.5333(6) 0.3722(3) 0.0259(12) Uani 1 1 d . . . . .
C10 C 0.64539(13) 0.4577(6) 0.4489(3) 0.0251(12) Uani 1 1 d . . . . .
C26 C 0.56033(17) 0.0311(6) 0.5389(3) 0.0390(16) Uani 1 1 d . . . . .
H26A H 0.549958 -0.048238 0.526761 0.058 Uiso 1 1 calc R U . . .
H26B H 0.551919 0.065102 0.577416 0.058 Uiso 1 1 calc R U . . .
H26C H 0.582392 0.015759 0.547769 0.058 Uiso 1 1 calc R U . . .
C43 C 0.60753(15) 0.9062(6) 0.7946(3) 0.0325(14) Uani 1 1 d . . . . .
C42 C 0.61577(16) 0.9632(6) 0.7379(3) 0.0346(15) Uani 1 1 d . . . . .
C52 C 0.60831(14) 0.7684(6) 0.4916(3) 0.0293(13) Uani 1 1 d . . . . .
H52 H 0.587080 0.759974 0.478572 0.035 Uiso 1 1 calc R U . . .
C54 C 0.65934(16) 0.8356(7) 0.4692(3) 0.0354(15) Uani 1 1 d . . . . .
H54 H 0.672677 0.873269 0.440977 0.042 Uiso 1 1 calc R U . . .
C8 C 0.52776(17) 0.2592(7) 0.3225(3) 0.0424(17) Uani 1 1 d . . . . .
H8A H 0.544474 0.290800 0.298332 0.064 Uiso 1 1 calc R U . . .
H8B H 0.512128 0.324928 0.324928 0.064 Uiso 1 1 calc R U . . .
H8C H 0.518510 0.184918 0.300876 0.064 Uiso 1 1 calc R U . . .
C01J C 0.79734(15) 0.3940(6) 0.6087(3) 0.0307(14) Uani 1 1 d . . . . .
H01J H 0.813428 0.366876 0.583969 0.037 Uiso 1 1 calc R U . . .
C44 C 0.61656(15) 0.7823(6) 0.8092(3) 0.0320(14) Uani 1 1 d . . . . .
H44 H 0.611377 0.744355 0.847992 0.038 Uiso 1 1 calc R U . . .
C24 C 0.72770(14) 0.3436(6) 0.9104(3) 0.0321(14) Uani 1 1 d . . . . .
H24 H 0.719250 0.272200 0.929943 0.039 Uiso 1 1 calc R U . . .
C23 C 0.74912(15) 0.4195(7) 0.9462(3) 0.0334(15) Uani 1 1 d . . . . .
H23 H 0.755051 0.399816 0.989742 0.040 Uiso 1 1 calc R U . . .
B1 B 0.56013(15) 0.4540(6) 0.4243(3) 0.0238(13) Uani 1 1 d D . . . .
H1 H 0.5461(11) 0.494(5) 0.3793(17) 0.018(14) Uiso 1 1 d D . . . .
H43 H 0.5968(13) 0.951(6) 0.823(3) 0.019(15) Uiso 1 1 d . . . . .
H42 H 0.6111(14) 1.039(6) 0.727(3) 0.023(16) Uiso 1 1 d . . . . .
H41 H 0.6389(16) 0.933(7) 0.657(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 Br1 2.4734(6) . ?
Pt1 P2 2.2319(13) . ?
Pt1 P1 2.3412(14) . ?
Pt1 C1 1.980(5) . ?
Mo1 C1 1.818(5) . ?
Mo1 N5 2.232(4) . ?
Mo1 N1 2.345(5) . ?
Mo1 N3 2.239(5) . ?
Mo1 C3 1.989(6) . ?
Mo1 C16 1.992(6) . ?
P2 C50 1.814(5) . ?
P2 C36 1.828(5) . ?
P2 C40 1.816(6) . ?
P1 C30 1.826(5) . ?
P1 C20 1.822(5) . ?
P1 C35 1.825(5) . ?
O1 C16 1.144(7) . ?
N5 N6 1.375(6) . ?
N5 C15 1.336(7) . ?
N6 C17 1.354(7) . ?
N6 B1 1.541(8) . ?
O2 C3 1.141(7) . ?
C50 C55 1.397(7) . ?
C50 C51 1.382(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C35 1.521(7) . ?
C30 C31 1.391(7) . ?
C30 C34 1.396(7) . ?
C40 C2 1.379(8) . ?
C40 C41 1.406(8) . ?
N4 N3 1.369(6) . ?
N4 C12 1.347(7) . ?
N4 B1 1.551(8) . ?
N2 N1 1.369(6) . ?
N2 C7 1.347(7) . ?
N2 B1 1.542(8) . ?
N1 C5 1.340(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.390(8) . ?
N3 C10 1.341(7) . ?
C20 C21 1.392(8) . ?
C20 C25 1.390(8) . ?
C2 H2 0.9300 . ?
C2 C44 1.395(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C15 C4 1.389(8) . ?
C15 C14 1.499(8) . ?
C17 C18 1.499(8) . ?
C17 C4 1.371(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C10 1.487(8) . ?
C55 H55 0.9300 . ?
C55 C54 1.383(8) . ?
C41 C42 1.380(8) . ?
C41 H41 0.90(7) . ?
C34 H34 0.9300 . ?
C34 C33 1.391(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C5 C6 1.400(8) . ?
C5 C26 1.497(9) . ?
C4 H4 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C7 1.378(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(8) . ?
C7 C8 1.499(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.366(8) . ?
C11 C10 1.390(8) . ?
C51 H51 0.9300 . ?
C51 C52 1.379(8) . ?
C25 H25 0.9300 . ?
C25 C24 1.382(8) . ?
C33 H33 0.9300 . ?
C33 C01J 1.384(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(9) . ?
C32 H32 0.9300 . ?
C32 C01J 1.377(9) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C12 1.494(8) . ?
C53 H53 0.9300 . ?
C53 C52 1.370(9) . ?
C53 C54 1.374(9) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C43 C42 1.375(9) . ?
C43 C44 1.371(9) . ?
C43 H43 0.90(6) . ?
C42 H42 0.84(6) . ?
C52 H52 0.9300 . ?
C54 H54 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C01J H01J 0.9300 . ?
C44 H44 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.376(9) . ?
C23 H23 0.9300 . ?
B1 H1 1.137(19) . ?

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
P2 Pt1 Br1 177.83(4) . . ?
P2 Pt1 P1 85.59(5) . . ?
P1 Pt1 Br1 94.03(4) . . ?
C1 Pt1 Br1 87.82(15) . . ?
C1 Pt1 P2 92.89(15) . . ?
C1 Pt1 P1 170.69(16) . . ?
C1 Mo1 N5 105.5(2) . . ?
C1 Mo1 N1 175.3(2) . . ?
C1 Mo1 N3 98.9(2) . . ?
C1 Mo1 C3 86.3(2) . . ?
C1 Mo1 C16 85.8(2) . . ?
N5 Mo1 N1 79.16(16) . . ?
N5 Mo1 N3 83.41(16) . . ?
N3 Mo1 N1 81.73(16) . . ?
C3 Mo1 N5 94.5(2) . . ?
C3 Mo1 N1 93.2(2) . . ?
C3 Mo1 N3 174.8(2) . . ?
C3 Mo1 C16 88.5(2) . . ?
C16 Mo1 N5 168.5(2) . . ?
C16 Mo1 N1 89.6(2) . . ?
C16 Mo1 N3 92.7(2) . . ?
C50 P2 Pt1 121.60(17) . . ?
C50 P2 C36 104.9(2) . . ?
C50 P2 C40 104.2(2) . . ?
C36 P2 Pt1 107.62(18) . . ?
C40 P2 Pt1 112.73(17) . . ?
C40 P2 C36 104.2(3) . . ?
C30 P1 Pt1 110.26(17) . . ?
C20 P1 Pt1 126.34(18) . . ?
C20 P1 C30 105.2(2) . . ?
C20 P1 C35 102.9(2) . . ?
C35 P1 Pt1 106.32(18) . . ?
C35 P1 C30 103.5(3) . . ?
Mo1 C1 Pt1 167.9(3) . . ?
N6 N5 Mo1 120.2(3) . . ?
C15 N5 Mo1 133.2(4) . . ?
C15 N5 N6 106.6(4) . . ?
N5 N6 B1 121.4(4) . . ?
C17 N6 N5 109.5(4) . . ?
C17 N6 B1 129.0(5) . . ?
C55 C50 P2 121.9(4) . . ?
C51 C50 P2 118.8(4) . . ?
C51 C50 C55 119.3(5) . . ?
P2 C36 H36A 109.8 . . ?
P2 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C35 C36 P2 109.4(4) . . ?
C35 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
C31 C30 P1 120.1(4) . . ?
C31 C30 C34 119.0(5) . . ?
C34 C30 P1 120.9(4) . . ?
C2 C40 P2 120.0(4) . . ?
C2 C40 C41 119.2(5) . . ?
C41 C40 P2 120.7(4) . . ?
N3 N4 B1 119.7(4) . . ?
C12 N4 N3 109.8(5) . . ?
C12 N4 B1 130.3(5) . . ?
N1 N2 B1 120.1(4) . . ?
C7 N2 N1 110.0(5) . . ?
C7 N2 B1 129.8(5) . . ?
N2 N1 Mo1 117.8(3) . . ?
C5 N1 Mo1 133.7(4) . . ?
C5 N1 N2 106.7(5) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.9(5) . . ?
C32 C31 H31 120.1 . . ?
N4 N3 Mo1 121.0(3) . . ?
C10 N3 Mo1 131.9(4) . . ?
C10 N3 N4 106.7(5) . . ?
O2 C3 Mo1 178.0(6) . . ?
C21 C20 P1 121.0(4) . . ?
C25 C20 P1 120.7(4) . . ?
C25 C20 C21 118.3(5) . . ?
C40 C2 H2 119.7 . . ?
C40 C2 C44 120.6(5) . . ?
C44 C2 H2 119.7 . . ?
P1 C35 H35A 109.9 . . ?
P1 C35 H35B 109.9 . . ?
C36 C35 P1 109.0(4) . . ?
C36 C35 H35A 109.9 . . ?
C36 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
N5 C15 C4 109.9(5) . . ?
N5 C15 C14 121.7(5) . . ?
C4 C15 C14 128.4(5) . . ?
N6 C17 C18 123.7(5) . . ?
N6 C17 C4 107.8(5) . . ?
C4 C17 C18 128.5(5) . . ?
O1 C16 Mo1 178.6(6) . . ?
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 . . ?
C50 C55 H55 120.3 . . ?
C54 C55 C50 119.5(6) . . ?
C54 C55 H55 120.3 . . ?
C40 C41 H41 118(4) . . ?
C42 C41 C40 119.2(6) . . ?
C42 C41 H41 123(5) . . ?
C30 C34 H34 119.8 . . ?
C33 C34 C30 120.3(5) . . ?
C33 C34 H34 119.8 . . ?
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 . . ?
N1 C5 C6 109.6(6) . . ?
N1 C5 C26 122.2(5) . . ?
C6 C5 C26 128.1(6) . . ?
C15 C4 H4 126.9 . . ?
C17 C4 C15 106.2(5) . . ?
C17 C4 H4 126.9 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C6 H6 127.1 . . ?
C7 C6 C5 105.7(5) . . ?
C7 C6 H6 127.1 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.1(6) . . ?
C22 C21 H21 119.4 . . ?
N2 C7 C6 108.0(5) . . ?
N2 C7 C8 122.7(6) . . ?
C6 C7 C8 129.3(6) . . ?
C12 C11 H11 126.7 . . ?
C12 C11 C10 106.6(5) . . ?
C10 C11 H11 126.7 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.1(5) . . ?
C52 C51 H51 119.9 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.4(6) . . ?
C24 C25 H25 119.8 . . ?
C34 C33 H33 119.9 . . ?
C01J C33 C34 120.3(5) . . ?
C01J C33 H33 119.9 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(6) . . ?
C23 C22 H22 120.1 . . ?
C31 C32 H32 119.5 . . ?
C01J C32 C31 121.1(5) . . ?
C01J C32 H32 119.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
C52 C53 H53 120.2 . . ?
C52 C53 C54 119.6(5) . . ?
C54 C53 H53 120.2 . . ?
N4 C12 C11 107.7(5) . . ?
N4 C12 C13 123.8(5) . . ?
C11 C12 C13 128.5(5) . . ?
N3 C10 C9 122.9(5) . . ?
N3 C10 C11 109.2(5) . . ?
C11 C10 C9 127.9(5) . . ?
C5 C26 H26A 109.5 . . ?
C5 C26 H26B 109.5 . . ?
C5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C42 C43 H43 120(4) . . ?
C44 C43 C42 120.1(6) . . ?
C44 C43 H43 120(4) . . ?
C41 C42 H42 115(4) . . ?
C43 C42 C41 121.1(6) . . ?
C43 C42 H42 124(4) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.8(6) . . ?
C53 C52 H52 119.6 . . ?
C55 C54 H54 119.6 . . ?
C53 C54 C55 120.7(6) . . ?
C53 C54 H54 119.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C33 C01J H01J 120.3 . . ?
C32 C01J C33 119.4(6) . . ?
C32 C01J H01J 120.3 . . ?
C2 C44 H44 120.2 . . ?
C43 C44 C2 119.7(6) . . ?
C43 C44 H44 120.2 . . ?
C25 C24 H24 119.6 . . ?
C23 C24 C25 120.8(6) . . ?
C23 C24 H24 119.6 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.5(6) . . ?
C24 C23 H23 120.2 . . ?
N6 B1 N4 108.3(5) . . ?
N6 B1 N2 110.1(5) . . ?
N6 B1 H1 107(3) . . ?
N4 B1 H1 110(3) . . ?
N2 B1 N4 108.7(5) . . ?
N2 B1 H1 112(3) . . ?

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 P2 C50 C55 -108.9(5) . . . . ?
Pt1 P2 C50 C51 72.4(5) . . . . ?
Pt1 P2 C36 C35 -43.5(4) . . . . ?
Pt1 P2 C40 C2 13.6(5) . . . . ?
Pt1 P2 C40 C41 -169.8(4) . . . . ?
Pt1 P1 C30 C31 -9.4(5) . . . . ?
Pt1 P1 C30 C34 172.3(4) . . . . ?
Pt1 P1 C20 C21 -152.7(4) . . . . ?
Pt1 P1 C20 C25 26.7(5) . . . . ?
Pt1 P1 C35 C36 -36.6(4) . . . . ?
Mo1 N5 N6 C17 179.7(3) . . . . ?
Mo1 N5 N6 B1 -3.9(6) . . . . ?
Mo1 N5 C15 C4 -179.8(4) . . . . ?
Mo1 N5 C15 C14 -0.4(8) . . . . ?
Mo1 N1 C5 C6 -162.3(4) . . . . ?
Mo1 N1 C5 C26 19.0(9) . . . . ?
Mo1 N3 C10 C9 8.2(8) . . . . ?
Mo1 N3 C10 C11 -171.7(4) . . . . ?
P2 C50 C55 C54 -178.0(5) . . . . ?
P2 C50 C51 C52 178.5(5) . . . . ?
P2 C36 C35 P1 51.6(4) . . . . ?
P2 C40 C2 C44 177.4(5) . . . . ?
P2 C40 C41 C42 -177.7(5) . . . . ?
P1 C30 C31 C32 -179.5(4) . . . . ?
P1 C30 C34 C33 179.3(4) . . . . ?
P1 C20 C21 C22 178.0(4) . . . . ?
P1 C20 C25 C24 -177.0(4) . . . . ?
N5 Mo1 C1 Pt1 -178.2(15) . . . . ?
N5 N6 C17 C18 179.8(5) . . . . ?
N5 N6 C17 C4 0.2(6) . . . . ?
N5 N6 B1 N4 -56.3(6) . . . . ?
N5 N6 B1 N2 62.3(6) . . . . ?
N5 C15 C4 C17 0.3(6) . . . . ?
N6 N5 C15 C4 -0.2(6) . . . . ?
N6 N5 C15 C14 179.3(5) . . . . ?
N6 C17 C4 C15 -0.3(6) . . . . ?
C50 P2 C36 C35 -174.3(4) . . . . ?
C50 P2 C40 C2 147.4(5) . . . . ?
C50 P2 C40 C41 -36.0(5) . . . . ?
C50 C55 C54 C53 -0.5(10) . . . . ?
C50 C51 C52 C53 -0.5(9) . . . . ?
C36 P2 C50 C55 13.2(5) . . . . ?
C36 P2 C50 C51 -165.4(4) . . . . ?
C36 P2 C40 C2 -102.9(5) . . . . ?
C36 P2 C40 C41 73.7(5) . . . . ?
C30 P1 C20 C21 77.1(5) . . . . ?
C30 P1 C20 C25 -103.5(5) . . . . ?
C30 P1 C35 C36 79.6(4) . . . . ?
C30 C31 C32 C01J 1.3(9) . . . . ?
C30 C34 C33 C01J -0.8(9) . . . . ?
C40 P2 C50 C55 122.5(5) . . . . ?
C40 P2 C50 C51 -56.2(5) . . . . ?
C40 P2 C36 C35 76.4(4) . . . . ?
C40 C2 C44 C43 0.4(10) . . . . ?
C40 C41 C42 C43 0.1(10) . . . . ?
N4 N3 C10 C9 -179.6(5) . . . . ?
N4 N3 C10 C11 0.5(6) . . . . ?
N2 N1 C5 C6 1.6(7) . . . . ?
N2 N1 C5 C26 -177.0(6) . . . . ?
N1 N2 C7 C6 1.2(7) . . . . ?
N1 N2 C7 C8 -178.8(5) . . . . ?
N1 N2 B1 N6 -47.5(7) . . . . ?
N1 N2 B1 N4 70.9(6) . . . . ?
N1 C5 C6 C7 -0.9(7) . . . . ?
C31 C30 C34 C33 0.9(8) . . . . ?
C31 C32 C01J C33 -1.1(9) . . . . ?
N3 Mo1 C1 Pt1 -92.6(15) . . . . ?
N3 N4 C12 C11 0.8(6) . . . . ?
N3 N4 C12 C13 -179.2(5) . . . . ?
N3 N4 B1 N6 65.9(6) . . . . ?
N3 N4 B1 N2 -53.7(6) . . . . ?
C3 Mo1 C1 Pt1 88.2(15) . . . . ?
C20 P1 C30 C31 129.6(4) . . . . ?
C20 P1 C30 C34 -48.8(5) . . . . ?
C20 P1 C35 C36 -171.1(4) . . . . ?
C20 C21 C22 C23 -0.3(9) . . . . ?
C20 C25 C24 C23 -1.5(9) . . . . ?
C2 C40 C41 C42 -1.0(9) . . . . ?
C35 P1 C30 C31 -122.7(4) . . . . ?
C35 P1 C30 C34 58.9(5) . . . . ?
C35 P1 C20 C21 -30.9(5) . . . . ?
C35 P1 C20 C25 148.4(4) . . . . ?
C15 N5 N6 C17 0.0(6) . . . . ?
C15 N5 N6 B1 176.5(5) . . . . ?
C17 N6 B1 N4 119.3(6) . . . . ?
C17 N6 B1 N2 -122.0(6) . . . . ?
C16 Mo1 C1 Pt1 -0.6(15) . . . . ?
C55 C50 C51 C52 -0.2(9) . . . . ?
C41 C40 C2 C44 0.7(9) . . . . ?
C34 C30 C31 C32 -1.1(8) . . . . ?
C34 C33 C01J C32 0.9(9) . . . . ?
C18 C17 C4 C15 -179.9(6) . . . . ?
C5 C6 C7 N2 -0.2(7) . . . . ?
C5 C6 C7 C8 179.8(6) . . . . ?
C14 C15 C4 C17 -179.1(6) . . . . ?
C21 C20 C25 C24 2.3(8) . . . . ?
C21 C22 C23 C24 1.2(9) . . . . ?
C7 N2 N1 Mo1 165.2(4) . . . . ?
C7 N2 N1 C5 -1.8(6) . . . . ?
C7 N2 B1 N6 129.8(6) . . . . ?
C7 N2 B1 N4 -111.8(6) . . . . ?
C51 C50 C55 C54 0.6(9) . . . . ?
C25 C20 C21 C22 -1.4(8) . . . . ?
C25 C24 C23 C22 -0.3(9) . . . . ?
C12 N4 N3 Mo1 172.4(4) . . . . ?
C12 N4 N3 C10 -0.8(6) . . . . ?
C12 N4 B1 N6 -119.9(6) . . . . ?
C12 N4 B1 N2 120.5(6) . . . . ?
C12 C11 C10 N3 0.0(7) . . . . ?
C12 C11 C10 C9 -179.9(6) . . . . ?
C10 C11 C12 N4 -0.5(7) . . . . ?
C10 C11 C12 C13 179.6(6) . . . . ?
C26 C5 C6 C7 177.6(6) . . . . ?
C42 C43 C44 C2 -1.3(10) . . . . ?
C52 C53 C54 C55 -0.2(10) . . . . ?
C54 C53 C52 C51 0.7(10) . . . . ?
C44 C43 C42 C41 1.1(11) . . . . ?
B1 N6 C17 C18 3.8(9) . . . . ?
B1 N6 C17 C4 -175.9(5) . . . . ?
B1 N4 N3 Mo1 -12.3(6) . . . . ?
B1 N4 N3 C10 174.5(5) . . . . ?
B1 N4 C12 C11 -173.9(5) . . . . ?
B1 N4 C12 C13 6.1(10) . . . . ?
B1 N2 N1 Mo1 -17.0(6) . . . . ?
B1 N2 N1 C5 176.0(5) . . . . ?
B1 N2 C7 C6 -176.3(5) . . . . ?
B1 N2 C7 C8 3.7(9) . . . . ?

_smtbx_masks_special_details     
'Refinement was complicated by a region of diffuse solvent which could not be adaquately modelled and so a solvent mask was invoked.The algorithm determined that 116 electrons were present per solvent accessible void, which corresponds well to two molecules of chloroform (216 electrons) per unit cell.The crystal strcture is presented exclusively of this solvent.'
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 0.368 0.250 192.6 28.8 ?
2 0.000 -0.368 0.750 192.6 28.9 ?
3 0.500 0.132 0.750 192.6 28.9 ?
4 0.500 0.868 0.250 192.6 28.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_ins_header                      
;
TITL LB024_FaceMoFix in C2/c 
REM C2/c (#15 in standard setting)
CELL 0.71073  42.779419  10.396998  20.476442  90.0000  94.5811  90.0000
ZERR    7.00   0.001214   0.000309   0.000708   0.0000   0.0029   0.0000
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H B N O P Cl Br Mo Pt
UNIT 385.00 322.00 7.00 42.00 14.00 14.00 7.00 7.00 7.00 7.00
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 1.088
_oxdiff_exptl_absorpt_empirical_full_min 0.932
