# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_2b
_audit_block_doi                 10.5517/ccdc.csd.cc24r907
_database_code_depnum_ccdc_archive 'CCDC 1988588'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D0CC02070B 2020
loop_
_audit_author_name
_audit_author_address
'Anthony Hill'
;Australian national University
Australia
;

_audit_update_record             
;
2020-03-06 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
_publcif_datablock.id            {3da3ee68-6444-4c9d-8da2-df66d939449c}
# publcif _publ_body_element loop end
_audit_creation_date             2019-03-21
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H52 B Br N6 O2 P2 Pt W'
_chemical_formula_sum            'C54 H52 B Br N6 O2 P2 Pt W'
_chemical_formula_weight         1348.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H52 B1 N6 P2 Br W1 Pt1'
_chemical_oxdiff_usercomment     'True evap. Ether/n-pent'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.59230(10)
_cell_length_b                   22.6404(4)
_cell_length_c                   23.4154(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.6360(10)
_cell_angle_gamma                90
_cell_volume                     5027.55(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8021
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.5750
_cell_measurement_theta_min      4.7470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.205
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2624
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -4 -14 0.0265
0 4 15 0.0225
-6 2 -1 0.0612
6 -4 -6 0.0571
0 15 -2 0.0239
0 -15 2 0.0110
-3 4 -11 0.0513
3 -5 11 0.0206

_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.035
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.1294 -3.6942 -14.4897 0.3404 0.4474 -0.8270
-0.0090 3.7609 14.5260 -0.3518 -0.4622 0.8140
-6.0215 2.2855 -0.8050 -0.4364 -0.5673 -0.6984
5.7278 -4.0086 -6.3271 0.5865 0.7649 0.2664
0.2380 14.5636 -2.0603 -0.9029 0.4297 0.0092
-0.2380 -14.5636 2.0603 0.9029 -0.4297 -0.0092
-3.2225 4.0398 -10.9889 -0.3328 0.1561 -0.9300
3.0636 -5.3743 10.7433 0.4121 -0.1940 0.8903

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18731
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.753
_diffrn_reflns_theta_min         3.819
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00 106.00   1.00    4.00    --   37.20  38.00 120.00   85
  2  ω    -11.00  54.00   1.00    4.00    --   37.20 -57.00-120.00   65
  3  ω    -24.00  65.00   1.00    4.00    --   37.20 -19.00  90.00   89
  4  ω      7.00  76.00   1.00    4.00    --   37.20 -99.00   0.00   69
  5  ω     58.00 131.00   1.00   12.00    --  111.00 -25.00   0.00   73
  6  ω     59.00 109.00   1.00   12.00    --  111.00-111.00  30.00   50
  7  ω     63.00 117.00   1.00   12.00    --  111.00 -38.00 -60.00   54
  8  ω     52.00 106.00   1.00   12.00    --  111.00 -92.00 -90.00   54
  9  ω     41.00  84.00   1.00   12.00    --  111.00-111.00  90.00   43
 10  ω    124.00 175.00   1.00   12.00    --  111.00  77.00  30.00   51
 11  ω     41.00 133.00   1.00   12.00    --  111.00 -25.00  90.00   92
 12  ω     45.00 128.00   1.00   12.00    --  111.00 -50.00-120.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0492435000
_diffrn_orient_matrix_UB_12      -0.0638859000
_diffrn_orient_matrix_UB_13      -0.0076447000
_diffrn_orient_matrix_UB_21      0.1077450000
_diffrn_orient_matrix_UB_22      0.0224288000
_diffrn_orient_matrix_UB_23      -0.0375603000
_diffrn_orient_matrix_UB_31      0.1111834000
_diffrn_orient_matrix_UB_32      0.0065154000
_diffrn_orient_matrix_UB_33      0.0544205000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_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                8545
_reflns_number_total             9886
_reflns_odcompleteness_completeness 99.25
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.854
_refine_diff_density_min         -2.477
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         9886
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0527P)²+13.7141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0979
_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.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C23(H23), C33(H33), C42(H42), C43(H43), C44(H44), C45(H45),
 C46(H46), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C62(H62), C63(H63),
  C64(H64), C65(H65), C66(H66), C72(H72), C73(H73), C74(H74), C75(H75),
 C76(H76), C82(H82), C83(H83), C84(H84), C85(H85), C86(H86), C92(H92), C93(H93),
  C94(H94), C95(H95), C96(H96)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C25(H25A,H25B,
 H25C), C31(H31A,H31B,H31C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_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 0.74375(2) 0.19497(2) 0.67214(2) 0.01403(7) Uani 1 1 d . . . . .
W1 W 0.89674(2) 0.32776(2) 0.60649(2) 0.01415(7) Uani 1 1 d . . . . .
Br1 Br 0.71064(8) 0.10240(3) 0.72892(3) 0.03324(15) Uani 1 1 d . . . . .
P1 P 0.75413(13) 0.13000(6) 0.59592(5) 0.0147(2) Uani 1 1 d . . . . .
P2 P 0.65442(14) 0.24792(6) 0.74368(6) 0.0171(3) Uani 1 1 d . . . . .
O1 O 1.1502(5) 0.2395(2) 0.6122(2) 0.0364(11) Uani 1 1 d . . . . .
O2 O 0.7637(5) 0.2926(2) 0.48047(18) 0.0291(9) Uani 1 1 d . . . . .
N1 N 1.0296(5) 0.3966(2) 0.56508(19) 0.0185(9) Uani 1 1 d . . . . .
N2 N 1.0367(5) 0.4534(2) 0.58517(19) 0.0183(9) Uani 1 1 d . . . . .
N3 N 0.9976(5) 0.3752(2) 0.68550(19) 0.0177(9) Uani 1 1 d . . . . .
N4 N 1.0004(5) 0.4361(2) 0.68701(19) 0.0180(9) Uani 1 1 d . . . . .
N5 N 0.7465(5) 0.40313(19) 0.59826(19) 0.0180(9) Uani 1 1 d . . . . .
N6 N 0.7928(5) 0.4596(2) 0.61194(19) 0.0182(9) Uani 1 1 d . . . . .
C1 C 0.8046(5) 0.2657(2) 0.6368(2) 0.0178(10) Uani 1 1 d . . . . .
C2 C 1.0541(6) 0.2718(3) 0.6095(2) 0.0244(12) Uani 1 1 d . . . . .
C3 C 0.8134(6) 0.3023(2) 0.5277(3) 0.0210(11) Uani 1 1 d . . . . .
C11 C 1.1363(7) 0.3369(3) 0.4937(3) 0.0299(13) Uani 1 1 d . . . . .
H11A H 1.187257 0.308491 0.519289 0.045 Uiso 1 1 calc GR . . . .
H11B H 1.188172 0.345370 0.462682 0.045 Uiso 1 1 calc GR . . . .
H11C H 1.045571 0.321080 0.478306 0.045 Uiso 1 1 calc GR . . . .
C12 C 1.1176(6) 0.3924(3) 0.5263(2) 0.0213(11) Uani 1 1 d . . . . .
C13 C 1.1842(6) 0.4467(3) 0.5216(2) 0.0236(11) Uani 1 1 d . . . . .
H13 H 1.250498 0.455619 0.497779 0.028 Uiso 1 1 calc R . . . .
C14 C 1.1318(6) 0.4842(3) 0.5595(2) 0.0207(11) Uani 1 1 d . . . . .
C15 C 1.1675(7) 0.5477(3) 0.5723(3) 0.0314(14) Uani 1 1 d . . . . .
H15A H 1.082561 0.569491 0.574561 0.047 Uiso 1 1 calc GR . . . .
H15B H 1.213420 0.563848 0.542069 0.047 Uiso 1 1 calc GR . . . .
H15C H 1.229269 0.550590 0.608441 0.047 Uiso 1 1 calc GR . . . .
C21 C 1.0853(6) 0.2925(3) 0.7509(3) 0.0254(12) Uani 1 1 d . . . . .
H21A H 1.003237 0.270732 0.734304 0.038 Uiso 1 1 calc GR . . . .
H21B H 1.100502 0.287250 0.792011 0.038 Uiso 1 1 calc GR . . . .
H21C H 1.165963 0.278399 0.735159 0.038 Uiso 1 1 calc GR . . . .
C22 C 1.0639(6) 0.3564(3) 0.7371(2) 0.0194(10) Uani 1 1 d . . . . .
C23 C 1.1077(6) 0.4051(3) 0.7714(3) 0.0255(12) Uani 1 1 d . . . . .
H23 H 1.154532 0.404378 0.809125 0.031 Uiso 1 1 calc R . . . .
C24 C 1.0686(6) 0.4545(3) 0.7387(2) 0.0219(11) Uani 1 1 d . . . . .
C25 C 1.0959(7) 0.5179(3) 0.7526(3) 0.0320(14) Uani 1 1 d . . . . .
H25A H 1.169532 0.532076 0.732571 0.048 Uiso 1 1 calc GR . . . .
H25B H 1.124213 0.522364 0.793480 0.048 Uiso 1 1 calc GR . . . .
H25C H 1.011470 0.540307 0.740759 0.048 Uiso 1 1 calc GR . . . .
C31 C 0.5217(6) 0.3532(3) 0.5597(3) 0.0304(13) Uani 1 1 d . . . . .
H31A H 0.516950 0.347192 0.518880 0.046 Uiso 1 1 calc GR . . . .
H31B H 0.428408 0.358998 0.568806 0.046 Uiso 1 1 calc GR . . . .
H31C H 0.563359 0.319120 0.579978 0.046 Uiso 1 1 calc GR . . . .
C32 C 0.6104(6) 0.4068(3) 0.5777(2) 0.0220(11) Uani 1 1 d . . . . .
C33 C 0.5672(6) 0.4653(3) 0.5779(3) 0.0253(12) Uani 1 1 d . . . . .
H33 H 0.477055 0.479656 0.565226 0.030 Uiso 1 1 calc R . . . .
C34 C 0.6826(6) 0.4978(3) 0.6003(2) 0.0223(11) Uani 1 1 d . . . . .
C35 C 0.6933(7) 0.5619(3) 0.6142(3) 0.0317(14) Uani 1 1 d . . . . .
H35A H 0.686783 0.567580 0.654385 0.048 Uiso 1 1 calc GR . . . .
H35B H 0.617879 0.582685 0.591068 0.048 Uiso 1 1 calc GR . . . .
H35C H 0.782091 0.576735 0.606267 0.048 Uiso 1 1 calc GR . . . .
C41 C 0.7655(6) 0.2530(3) 0.8137(2) 0.0229(12) Uani 1 1 d . . . . .
C42 C 0.7430(7) 0.2961(3) 0.8542(3) 0.0310(14) Uani 1 1 d . . . . .
H42 H 0.673775 0.324755 0.844802 0.037 Uiso 1 1 calc R . . . .
C43 C 0.8253(7) 0.2959(3) 0.9090(3) 0.0359(16) Uani 1 1 d . . . . .
H43 H 0.810432 0.324650 0.935823 0.043 Uiso 1 1 calc R . . . .
C44 C 0.9265(7) 0.2543(3) 0.9234(3) 0.0349(15) Uani 1 1 d . . . . .
H44 H 0.979831 0.254543 0.960010 0.042 Uiso 1 1 calc R . . . .
C45 C 0.9506(7) 0.2115(3) 0.8836(3) 0.0331(14) Uani 1 1 d . . . . .
H45 H 1.020239 0.183117 0.893564 0.040 Uiso 1 1 calc R . . . .
C46 C 0.8710(6) 0.2109(3) 0.8292(3) 0.0257(12) Uani 1 1 d . . . . .
H46 H 0.887977 0.182258 0.802591 0.031 Uiso 1 1 calc R . . . .
C51 C 0.5949(6) 0.3240(3) 0.7288(2) 0.0232(12) Uani 1 1 d . . . . .
C52 C 0.4537(7) 0.3354(3) 0.7063(3) 0.0331(14) Uani 1 1 d . . . . .
H52 H 0.390011 0.304383 0.699125 0.040 Uiso 1 1 calc R . . . .
C53 C 0.4088(9) 0.3931(3) 0.6946(4) 0.048(2) Uani 1 1 d . . . . .
H53 H 0.315937 0.400563 0.678334 0.057 Uiso 1 1 calc R . . . .
C54 C 0.5026(9) 0.4397(3) 0.7071(4) 0.047(2) Uani 1 1 d . . . . .
H54 H 0.471081 0.478391 0.701039 0.056 Uiso 1 1 calc R . . . .
C55 C 0.6427(10) 0.4290(3) 0.7284(3) 0.0442(19) Uani 1 1 d . . . . .
H55 H 0.705750 0.460167 0.736206 0.053 Uiso 1 1 calc R . . . .
C56 C 0.6891(8) 0.3703(3) 0.7382(3) 0.0329(15) Uani 1 1 d . . . . .
H56 H 0.783883 0.362718 0.751117 0.039 Uiso 1 1 calc R . . . .
C61 C 0.4957(6) 0.2107(2) 0.7601(2) 0.0199(11) Uani 1 1 d . . . . .
C62 C 0.4663(6) 0.2063(3) 0.8163(3) 0.0242(12) Uani 1 1 d . . . . .
H62 H 0.529127 0.221403 0.846888 0.029 Uiso 1 1 calc R . . . .
C63 C 0.3404(7) 0.1786(3) 0.8266(3) 0.0294(13) Uani 1 1 d . . . . .
H63 H 0.320226 0.175542 0.864107 0.035 Uiso 1 1 calc R . . . .
C64 C 0.2468(6) 0.1560(3) 0.7808(3) 0.0280(13) Uani 1 1 d . . . . .
H64 H 0.163774 0.138016 0.787667 0.034 Uiso 1 1 calc R . . . .
C65 C 0.2773(6) 0.1604(3) 0.7248(3) 0.0266(12) Uani 1 1 d . . . . .
H65 H 0.214998 0.144908 0.694166 0.032 Uiso 1 1 calc R . . . .
C66 C 0.3997(6) 0.1875(3) 0.7145(3) 0.0231(11) Uani 1 1 d . . . . .
H66 H 0.418975 0.190441 0.676817 0.028 Uiso 1 1 calc R . . . .
C71 C 0.5725(6) 0.1023(3) 0.5825(2) 0.0191(10) Uani 1 1 d . . . . .
C72 C 0.5362(7) 0.0437(3) 0.5885(3) 0.0311(13) Uani 1 1 d . . . . .
H72 H 0.606113 0.015440 0.598176 0.037 Uiso 1 1 calc R . . . .
C73 C 0.3943(8) 0.0270(4) 0.5800(3) 0.0402(17) Uani 1 1 d . . . . .
H73 H 0.369983 -0.012402 0.583690 0.048 Uiso 1 1 calc R . . . .
C74 C 0.2902(7) 0.0689(4) 0.5661(3) 0.0387(17) Uani 1 1 d . . . . .
H74 H 0.195980 0.057557 0.560460 0.046 Uiso 1 1 calc R . . . .
C75 C 0.3249(6) 0.1277(3) 0.5605(3) 0.0328(15) Uani 1 1 d . . . . .
H75 H 0.254534 0.155832 0.550851 0.039 Uiso 1 1 calc R . . . .
C76 C 0.4667(6) 0.1445(3) 0.5694(2) 0.0237(12) Uani 1 1 d . . . . .
H76 H 0.490639 0.184086 0.566589 0.028 Uiso 1 1 calc R . . . .
C81 C 0.8695(6) 0.0658(2) 0.6074(2) 0.0184(10) Uani 1 1 d . . . . .
C82 C 0.9659(6) 0.0597(3) 0.6573(3) 0.0246(12) Uani 1 1 d . . . . .
H82 H 0.974022 0.089313 0.685168 0.029 Uiso 1 1 calc R . . . .
C83 C 1.0507(7) 0.0099(3) 0.6662(3) 0.0364(15) Uani 1 1 d . . . . .
H83 H 1.115104 0.006042 0.699851 0.044 Uiso 1 1 calc R . . . .
C84 C 1.0392(8) -0.0339(3) 0.6249(3) 0.0377(16) Uani 1 1 d . . . . .
H84 H 1.094339 -0.067703 0.631329 0.045 Uiso 1 1 calc R . . . .
C85 C 0.9464(8) -0.0281(3) 0.5739(3) 0.0369(15) Uani 1 1 d . . . . .
H85 H 0.940814 -0.057407 0.545854 0.044 Uiso 1 1 calc R . . . .
C86 C 0.8619(7) 0.0217(3) 0.5651(3) 0.0284(13) Uani 1 1 d . . . . .
H86 H 0.799676 0.025854 0.530788 0.034 Uiso 1 1 calc R . . . .
C91 C 0.7886(6) 0.1516(2) 0.5241(2) 0.0180(10) Uani 1 1 d . . . . .
C92 C 0.6872(6) 0.1488(3) 0.4749(2) 0.0225(11) Uani 1 1 d . . . . .
H92 H 0.595650 0.137260 0.478195 0.027 Uiso 1 1 calc R . . . .
C93 C 0.7217(7) 0.1632(3) 0.4209(3) 0.0287(13) Uani 1 1 d . . . . .
H93 H 0.652898 0.162180 0.388351 0.034 Uiso 1 1 calc R . . . .
C94 C 0.8592(8) 0.1792(3) 0.4156(3) 0.0327(15) Uani 1 1 d . . . . .
H94 H 0.882503 0.188588 0.379545 0.039 Uiso 1 1 calc R . . . .
C95 C 0.9619(7) 0.1810(3) 0.4644(3) 0.0302(13) Uani 1 1 d . . . . .
H95 H 1.054050 0.191313 0.460820 0.036 Uiso 1 1 calc R . . . .
C96 C 0.9273(6) 0.1675(3) 0.5188(3) 0.0245(12) Uani 1 1 d . . . . .
H96 H 0.995992 0.169101 0.551337 0.029 Uiso 1 1 calc R . . . .
B1 B 0.9493(7) 0.4722(3) 0.6324(3) 0.0206(12) Uani 1 1 d . . . . .
H1 H 0.963008 0.514395 0.640595 0.025 Uiso 1 1 calc R . . . .


_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 2.5274(7) . ?
Pt1 P1 2.3265(12) . ?
Pt1 P2 2.3256(12) . ?
Pt1 C1 1.934(6) . ?
W1 N1 2.316(4) . ?
W1 N3 2.230(4) . ?
W1 N5 2.223(5) . ?
W1 C1 1.856(6) . ?
W1 C2 1.963(6) . ?
W1 C3 1.982(6) . ?
P1 C71 1.834(6) . ?
P1 C81 1.822(6) . ?
P1 C91 1.828(5) . ?
P2 C41 1.819(6) . ?
P2 C51 1.832(6) . ?
P2 C61 1.831(6) . ?
O1 C2 1.172(8) . ?
O2 C3 1.158(7) . ?
N1 N2 1.368(6) . ?
N1 C12 1.333(7) . ?
N2 C14 1.358(7) . ?
N2 B1 1.543(7) . ?
N3 N4 1.379(6) . ?
N3 C22 1.347(7) . ?
N4 C24 1.353(7) . ?
N4 B1 1.535(7) . ?
N5 N6 1.376(6) . ?
N5 C32 1.324(7) . ?
N6 C34 1.362(7) . ?
N6 B1 1.532(8) . ?
C11 C12 1.495(8) . ?
C12 C13 1.397(8) . ?
C13 C14 1.376(8) . ?
C14 C15 1.499(8) . ?
C21 C22 1.489(8) . ?
C22 C23 1.391(8) . ?
C23 C24 1.375(8) . ?
C24 C25 1.487(8) . ?
C31 C32 1.506(8) . ?
C32 C33 1.389(8) . ?
C33 C34 1.366(9) . ?
C34 C35 1.486(8) . ?
C41 C42 1.402(8) . ?
C41 C46 1.397(9) . ?
C42 C43 1.402(9) . ?
C43 C44 1.359(11) . ?
C44 C45 1.388(10) . ?
C45 C46 1.385(9) . ?
C51 C52 1.402(9) . ?
C51 C56 1.379(9) . ?
C52 C53 1.390(10) . ?
C53 C54 1.389(12) . ?
C54 C55 1.383(12) . ?
C55 C56 1.408(10) . ?
C61 C62 1.390(8) . ?
C61 C66 1.403(8) . ?
C62 C63 1.413(8) . ?
C63 C64 1.388(9) . ?
C64 C65 1.391(9) . ?
C65 C66 1.378(8) . ?
C71 C72 1.384(9) . ?
C71 C76 1.395(8) . ?
C72 C73 1.397(9) . ?
C73 C74 1.381(11) . ?
C74 C75 1.383(11) . ?
C75 C76 1.397(8) . ?
C81 C82 1.384(8) . ?
C81 C86 1.402(8) . ?
C82 C83 1.389(9) . ?
C83 C84 1.377(10) . ?
C84 C85 1.383(10) . ?
C85 C86 1.386(9) . ?
C91 C92 1.393(8) . ?
C91 C96 1.402(8) . ?
C92 C93 1.395(8) . ?
C93 C94 1.390(10) . ?
C94 C95 1.394(10) . ?
C95 C96 1.397(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pt1 Br1 84.40(4) . . ?
P2 Pt1 Br1 87.69(4) . . ?
P2 Pt1 P1 160.28(5) . . ?
C1 Pt1 Br1 169.19(15) . . ?
C1 Pt1 P1 98.33(15) . . ?
C1 Pt1 P2 92.80(15) . . ?
N3 W1 N1 79.98(16) . . ?
N5 W1 N1 80.66(16) . . ?
N5 W1 N3 84.10(16) . . ?
C1 W1 N1 173.05(19) . . ?
C1 W1 N3 102.66(19) . . ?
C1 W1 N5 105.9(2) . . ?
C1 W1 C2 84.6(2) . . ?
C1 W1 C3 89.3(2) . . ?
C2 W1 N1 88.9(2) . . ?
C2 W1 N3 92.6(2) . . ?
C2 W1 N5 169.4(2) . . ?
C2 W1 C3 92.6(2) . . ?
C3 W1 N1 88.65(19) . . ?
C3 W1 N3 167.38(19) . . ?
C3 W1 N5 88.67(19) . . ?
C71 P1 Pt1 101.45(17) . . ?
C81 P1 Pt1 119.07(18) . . ?
C81 P1 C71 107.0(3) . . ?
C81 P1 C91 99.2(2) . . ?
C91 P1 Pt1 124.81(18) . . ?
C91 P1 C71 103.5(2) . . ?
C41 P2 Pt1 116.86(19) . . ?
C41 P2 C51 103.6(3) . . ?
C41 P2 C61 103.5(3) . . ?
C51 P2 Pt1 119.09(18) . . ?
C61 P2 Pt1 108.76(18) . . ?
C61 P2 C51 103.2(3) . . ?
N2 N1 W1 119.4(3) . . ?
C12 N1 W1 133.0(4) . . ?
C12 N1 N2 107.3(4) . . ?
N1 N2 B1 120.1(4) . . ?
C14 N2 N1 109.4(4) . . ?
C14 N2 B1 130.5(5) . . ?
N4 N3 W1 120.5(3) . . ?
C22 N3 W1 132.8(4) . . ?
C22 N3 N4 106.8(4) . . ?
N3 N4 B1 120.5(4) . . ?
C24 N4 N3 109.6(4) . . ?
C24 N4 B1 129.2(5) . . ?
N6 N5 W1 120.7(3) . . ?
C32 N5 W1 132.1(4) . . ?
C32 N5 N6 107.0(4) . . ?
N5 N6 B1 120.8(4) . . ?
C34 N6 N5 109.3(5) . . ?
C34 N6 B1 129.7(5) . . ?
W1 C1 Pt1 169.2(3) . . ?
O1 C2 W1 178.2(5) . . ?
O2 C3 W1 174.0(5) . . ?
N1 C12 C11 123.0(5) . . ?
N1 C12 C13 109.5(5) . . ?
C13 C12 C11 127.5(5) . . ?
C14 C13 C12 106.1(5) . . ?
N2 C14 C13 107.6(5) . . ?
N2 C14 C15 123.5(5) . . ?
C13 C14 C15 128.9(5) . . ?
N3 C22 C21 122.2(5) . . ?
N3 C22 C23 109.1(5) . . ?
C23 C22 C21 128.7(5) . . ?
C24 C23 C22 106.9(5) . . ?
N4 C24 C23 107.6(5) . . ?
N4 C24 C25 122.6(5) . . ?
C23 C24 C25 129.8(6) . . ?
N5 C32 C31 122.4(5) . . ?
N5 C32 C33 109.7(5) . . ?
C33 C32 C31 127.9(5) . . ?
C34 C33 C32 106.9(5) . . ?
N6 C34 C33 107.1(5) . . ?
N6 C34 C35 123.4(6) . . ?
C33 C34 C35 129.4(5) . . ?
C42 C41 P2 121.6(5) . . ?
C46 C41 P2 119.6(4) . . ?
C46 C41 C42 118.6(6) . . ?
C41 C42 C43 119.6(7) . . ?
C44 C43 C42 120.9(6) . . ?
C43 C44 C45 120.2(6) . . ?
C46 C45 C44 120.0(7) . . ?
C45 C46 C41 120.7(6) . . ?
C52 C51 P2 120.0(5) . . ?
C56 C51 P2 120.4(5) . . ?
C56 C51 C52 119.5(6) . . ?
C53 C52 C51 120.0(7) . . ?
C54 C53 C52 120.0(8) . . ?
C55 C54 C53 120.4(7) . . ?
C54 C55 C56 119.4(7) . . ?
C51 C56 C55 120.5(7) . . ?
C62 C61 P2 121.7(4) . . ?
C62 C61 C66 119.4(5) . . ?
C66 C61 P2 118.9(4) . . ?
C61 C62 C63 119.6(6) . . ?
C64 C63 C62 120.1(5) . . ?
C63 C64 C65 120.0(5) . . ?
C66 C65 C64 120.1(6) . . ?
C65 C66 C61 120.8(5) . . ?
C72 C71 P1 123.9(5) . . ?
C72 C71 C76 119.6(5) . . ?
C76 C71 P1 116.4(4) . . ?
C71 C72 C73 119.9(7) . . ?
C74 C73 C72 120.2(7) . . ?
C73 C74 C75 120.5(6) . . ?
C74 C75 C76 119.3(6) . . ?
C71 C76 C75 120.4(6) . . ?
C82 C81 P1 121.2(4) . . ?
C82 C81 C86 118.9(5) . . ?
C86 C81 P1 119.8(4) . . ?
C81 C82 C83 120.6(6) . . ?
C84 C83 C82 119.8(6) . . ?
C83 C84 C85 120.7(6) . . ?
C84 C85 C86 119.5(6) . . ?
C85 C86 C81 120.4(6) . . ?
C92 C91 P1 123.2(4) . . ?
C92 C91 C96 119.5(5) . . ?
C96 C91 P1 117.1(4) . . ?
C91 C92 C93 120.5(6) . . ?
C94 C93 C92 119.9(6) . . ?
C93 C94 C95 119.9(6) . . ?
C94 C95 C96 120.4(6) . . ?
C95 C96 C91 119.7(6) . . ?
N4 B1 N2 108.1(4) . . ?
N6 B1 N2 109.7(5) . . ?
N6 B1 N4 109.6(4) . . ?


_ins_header                      
;
TITL LB003_scale in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184   9.592335  22.640353  23.415446  90.0000  98.6362  90.0000
ZERR    4.00   0.000113   0.000357   0.000295   0.0000   0.0011   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H B N P Br W Pt
UNIT 208.00 208.00 4.00 24.00 8.00 4.00 4.00 4.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.267
_oxdiff_exptl_absorpt_empirical_full_min 0.865



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

data_lb027
_audit_block_doi                 10.5517/ccdc.csd.cc27zl1w
_database_code_depnum_ccdc_archive 'CCDC 2084968'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D1CC03310G 2021
loop_
_audit_author_name
_audit_author_address
'Liam K. Burt'
;Australian National University (ANU)
Australia
;

_audit_update_record             
;
2021-05-21 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
_publcif_datablock.id            {15d804c9-f992-4745-b1e7-b956b7d0bf33}
# publcif _publ_body_element loop end
_audit_creation_date             2019-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H45 B Br N8 O2 Pt W'
_chemical_formula_sum            'C41 H46 B Br Cl3 N8 O2 Pt W'
_chemical_formula_weight         1258.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C41 H46 O2 N5 B1 Br1 Cl3 Pt1 W1'
_chemical_oxdiff_usercomment     'CHCl3/nhex vap diff, 5 degC'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   20.9197(3)
_cell_length_b                   13.80583(17)
_cell_length_c                   34.4091(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.7607(14)
_cell_angle_gamma                90
_cell_volume                     9936.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13902
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.0160
_cell_measurement_theta_min      4.9470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.154
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4856
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            29091
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.201
_diffrn_reflns_theta_min         3.836
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  52.00   1.00    7.50    --   36.18 -38.00 150.00   85
  2  ω     27.00  90.00   1.00    7.50    --   36.18-125.00   0.00   63
  3  ω    -24.00  23.00   1.00    7.50    --   36.18 -57.00-120.00   47
  4  ω     28.00  90.00   1.00    7.50    --   36.18-125.00-180.00   62
  5  ω     18.00  51.00   1.00    7.50    --   36.18  38.00 -30.00   33
  6  ω     55.00 105.00   1.00    7.50    --   36.18  38.00 -30.00   50
  7  ω     18.00 105.00   1.00    7.50    --   36.18  38.00 120.00   87
  8  ω     28.00  53.00   1.00    7.50    --   36.18 -57.00-120.00   25
  9  ω     19.00 101.00   1.00    7.50    --   36.18  57.00  30.00   82
 10  ω     42.00 109.00   1.00   20.00    --  109.99-111.00 150.00   67
 11  ω     81.00 126.00   1.00   20.00    --  109.99 -45.00   0.00   45
 12  ω     97.00 157.00   1.00   20.00    --  109.99  61.00  60.00   60
 13  ω     46.00 109.00   1.00   20.00    --  109.99-111.00 -30.00   63
 14  ω     43.00 121.00   1.00   20.00    --  109.99 -45.00-180.00   78
 15  ω     43.00  68.00   1.00   20.00    --  109.99 -45.00   0.00   25
 16  ω     42.00 127.00   1.00   20.00    --  109.99 -45.00 -90.00   85
 17  ω     45.00 106.00   1.00   20.00    --  109.99 -95.00-150.00   61
 18  ω     42.00 127.00   1.00   20.00    --  109.99 -45.00  90.00   85
 19  ω     42.00 178.00   1.00   20.00    --  109.99   0.00-150.00  136
 20  ω     61.00 133.00   1.00   20.00    --  109.99 -77.00 -30.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0022434000
_diffrn_orient_matrix_UB_12      0.0322670000
_diffrn_orient_matrix_UB_13      0.0428487000
_diffrn_orient_matrix_UB_21      0.0461044000
_diffrn_orient_matrix_UB_22      -0.0838698000
_diffrn_orient_matrix_UB_23      0.0096852000
_diffrn_orient_matrix_UB_31      0.0574089000
_diffrn_orient_matrix_UB_32      0.0660885000
_diffrn_orient_matrix_UB_33      -0.0087187000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8154
_reflns_number_total             9812
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.374
_refine_diff_density_min         -2.009
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         9812
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0321P)²+54.7743P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0865
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C16(H16), C23(H23), C26(H26), C33(H33), C36(H36)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8B,H8A,H8C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C25(H25A,H25B,
 H25C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C35(H35A,H35B,H35C), C38(H38A,
 H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.49020(2) 0.87987(2) 0.27187(2) 0.02946(6) Uani 1 1 d . . . . .
W1 W 0.49431(2) 0.86769(2) 0.38156(2) 0.03926(7) Uani 1 1 d . . . . .
Br1 Br 0.48967(3) 0.88178(4) 0.19839(2) 0.04454(13) Uani 1 1 d . . . . .
O1 O 0.3931(2) 0.7016(3) 0.36912(16) 0.0662(13) Uani 1 1 d . . . . .
O2 O 0.37280(18) 1.0004(3) 0.37976(12) 0.0517(10) Uani 1 1 d . . . . .
N1 N 0.4957(2) 0.8578(4) 0.44896(15) 0.0611(15) Uani 1 1 d . . . . .
N2 N 0.5531(3) 0.8688(4) 0.46831(15) 0.0637(15) Uani 1 1 d . . . . .
N3 N 0.5638(2) 0.9860(4) 0.39507(15) 0.0483(12) Uani 1 1 d . . . . .
N4 N 0.6135(2) 0.9730(4) 0.42096(15) 0.0547(13) Uani 1 1 d . . . . .
N5 N 0.5789(2) 0.7712(3) 0.39083(14) 0.0423(10) Uani 1 1 d . . . . .
N6 N 0.6242(2) 0.7915(4) 0.41837(15) 0.0547(13) Uani 1 1 d . . . . .
N7 N 0.63842(18) 0.8845(3) 0.27020(14) 0.0365(9) Uani 1 1 d . . . . .
N8 N 0.34208(17) 0.8753(3) 0.26594(13) 0.0350(9) Uani 1 1 d . . . . .
C1 C 0.49231(19) 0.8759(3) 0.32839(18) 0.0424(13) Uani 1 1 d . . . . .
C2 C 0.4312(3) 0.7603(5) 0.37459(19) 0.0511(14) Uani 1 1 d . . . . .
C3 C 0.4182(3) 0.9536(4) 0.38083(17) 0.0450(12) Uani 1 1 d . . . . .
C4 C 0.3832(4) 0.8329(8) 0.4645(2) 0.094(3) Uani 1 1 d . . . . .
H4A H 0.368263 0.883749 0.447670 0.140 Uiso 1 1 calc GR . . . .
H4B H 0.358210 0.832219 0.487725 0.140 Uiso 1 1 calc GR . . . .
H4C H 0.379002 0.771749 0.451461 0.140 Uiso 1 1 calc GR . . . .
C5 C 0.4518(4) 0.8501(6) 0.4750(2) 0.073(2) Uani 1 1 d . . . . .
C6 C 0.4777(4) 0.8555(7) 0.5125(2) 0.091(3) Uani 1 1 d . . . . .
H6A H 0.460067 0.910076 0.526547 0.109 Uiso 1 1 calc R . . . .
H6B H 0.469418 0.796583 0.526918 0.109 Uiso 1 1 calc R . . . .
C7 C 0.5430(4) 0.8678(6) 0.5067(2) 0.081(2) Uani 1 1 d . . . . .
C8 C 0.5960(5) 0.8775(8) 0.5360(2) 0.113(4) Uani 1 1 d . . . . .
H8B H 0.619516 0.935828 0.531087 0.169 Uiso 1 1 calc GR . . . .
H8A H 0.624120 0.822731 0.534087 0.169 Uiso 1 1 calc GR . . . .
H8C H 0.578464 0.880005 0.561598 0.169 Uiso 1 1 calc GR . . . .
C9 C 0.5231(3) 1.1185(5) 0.35211(19) 0.0563(15) Uani 1 1 d . . . . .
H9A H 0.519405 1.076632 0.329913 0.084 Uiso 1 1 calc GR . . . .
H9B H 0.538400 1.180782 0.344072 0.084 Uiso 1 1 calc GR . . . .
H9C H 0.481977 1.125607 0.363844 0.084 Uiso 1 1 calc GR . . . .
C10 C 0.5693(3) 1.0752(5) 0.38115(19) 0.0509(15) Uani 1 1 d . . . . .
C11 C 0.6226(3) 1.1205(5) 0.3973(2) 0.0639(19) Uani 1 1 d . . . . .
H11 H 0.636937 1.183093 0.392444 0.077 Uiso 1 1 calc R . . . .
C12 C 0.6497(3) 1.0531(6) 0.4219(2) 0.070(2) Uani 1 1 d . . . . .
C13 C 0.7099(3) 1.0600(7) 0.4466(2) 0.089(3) Uani 1 1 d . . . . .
H13A H 0.701015 1.039046 0.472530 0.134 Uiso 1 1 calc GR . . . .
H13B H 0.724491 1.125955 0.447105 0.134 Uiso 1 1 calc GR . . . .
H13C H 0.742379 1.019517 0.435689 0.134 Uiso 1 1 calc GR . . . .
C14 C 0.5568(3) 0.6429(4) 0.34201(18) 0.0508(14) Uani 1 1 d . . . . .
H14A H 0.518965 0.615405 0.353012 0.076 Uiso 1 1 calc GR . . . .
H14B H 0.581107 0.592868 0.329706 0.076 Uiso 1 1 calc GR . . . .
H14C H 0.544878 0.691018 0.323103 0.076 Uiso 1 1 calc GR . . . .
C15 C 0.5960(3) 0.6885(4) 0.37323(17) 0.0436(12) Uani 1 1 d . . . . .
C16 C 0.6536(3) 0.6572(5) 0.38922(19) 0.0567(16) Uani 1 1 d . . . . .
H16 H 0.676454 0.602540 0.381975 0.068 Uiso 1 1 calc R . . . .
C17 C 0.6704(3) 0.7221(6) 0.4177(2) 0.067(2) Uani 1 1 d . . . . .
C18 C 0.7276(4) 0.7234(8) 0.4446(3) 0.117(4) Uani 1 1 d . . . . .
H18A H 0.751514 0.781777 0.440491 0.175 Uiso 1 1 calc GR . . . .
H18B H 0.754098 0.668329 0.439358 0.175 Uiso 1 1 calc GR . . . .
H18C H 0.713638 0.721019 0.471028 0.175 Uiso 1 1 calc GR . . . .
C19 C 0.5842(2) 0.8837(3) 0.27173(15) 0.0349(10) Uani 1 1 d . . . . .
C20 C 0.7054(2) 0.8835(3) 0.26885(17) 0.0361(11) Uani 1 1 d . . . . .
C21 C 0.7389(2) 0.8905(3) 0.30401(17) 0.0383(11) Uani 1 1 d . . . . .
C22 C 0.7048(3) 0.9008(4) 0.34194(18) 0.0493(14) Uani 1 1 d . . . . .
H22A H 0.678924 0.958240 0.341324 0.074 Uiso 1 1 calc GR . . . .
H22B H 0.735604 0.905503 0.362775 0.074 Uiso 1 1 calc GR . . . .
H22C H 0.678053 0.845283 0.345944 0.074 Uiso 1 1 calc GR . . . .
C23 C 0.8051(2) 0.8866(4) 0.30214(18) 0.0418(12) Uani 1 1 d . . . . .
H23 H 0.829244 0.892473 0.324924 0.050 Uiso 1 1 calc R . . . .
C24 C 0.8362(2) 0.8741(3) 0.26718(18) 0.0411(12) Uani 1 1 d . . . . .
C25 C 0.9084(2) 0.8675(4) 0.2668(2) 0.0508(15) Uani 1 1 d . . . . .
H25A H 0.922529 0.819110 0.284993 0.076 Uiso 1 1 calc GR . . . .
H25B H 0.926459 0.929060 0.273894 0.076 Uiso 1 1 calc GR . . . .
H25C H 0.922132 0.850226 0.241174 0.076 Uiso 1 1 calc GR . . . .
C26 C 0.8007(2) 0.8672(3) 0.23292(17) 0.0401(12) Uani 1 1 d . . . . .
H26 H 0.821706 0.858531 0.209544 0.048 Uiso 1 1 calc R . . . .
C27 C 0.7341(2) 0.8730(3) 0.23278(16) 0.0368(11) Uani 1 1 d . . . . .
C28 C 0.6959(3) 0.8676(4) 0.19560(18) 0.0477(13) Uani 1 1 d . . . . .
H28A H 0.666127 0.814851 0.197012 0.071 Uiso 1 1 calc GR . . . .
H28B H 0.724177 0.857305 0.174238 0.071 Uiso 1 1 calc GR . . . .
H28C H 0.673009 0.927155 0.191788 0.071 Uiso 1 1 calc GR . . . .
C29 C 0.3967(2) 0.8772(3) 0.26997(14) 0.0338(10) Uani 1 1 d . . . . .
C30 C 0.2762(2) 0.8733(3) 0.25919(17) 0.0362(11) Uani 1 1 d . . . . .
C31 C 0.2539(2) 0.8829(3) 0.22108(17) 0.0396(12) Uani 1 1 d . . . . .
C32 C 0.2985(3) 0.8944(4) 0.18743(18) 0.0474(13) Uani 1 1 d . . . . .
H32A H 0.322862 0.952833 0.190666 0.071 Uiso 1 1 calc GR . . . .
H32B H 0.274115 0.897775 0.163636 0.071 Uiso 1 1 calc GR . . . .
H32C H 0.326962 0.839928 0.186532 0.071 Uiso 1 1 calc GR . . . .
C33 C 0.1879(2) 0.8810(3) 0.21523(18) 0.0402(12) Uani 1 1 d . . . . .
H33 H 0.171476 0.886913 0.190093 0.048 Uiso 1 1 calc R . . . .
C34 C 0.1459(2) 0.8707(3) 0.24595(19) 0.0421(13) Uani 1 1 d . . . . .
C35 C 0.0746(2) 0.8715(4) 0.2385(2) 0.0481(14) Uani 1 1 d . . . . .
H35A H 0.060582 0.936842 0.234117 0.072 Uiso 1 1 calc GR . . . .
H35B H 0.053158 0.845218 0.260588 0.072 Uiso 1 1 calc GR . . . .
H35C H 0.064823 0.832947 0.215948 0.072 Uiso 1 1 calc GR . . . .
C36 C 0.1704(2) 0.8614(3) 0.28332(18) 0.0413(12) Uani 1 1 d . . . . .
H36 H 0.142431 0.854287 0.303892 0.050 Uiso 1 1 calc R . . . .
C37 C 0.2363(2) 0.8624(3) 0.29093(17) 0.0368(11) Uani 1 1 d . . . . .
C38 C 0.2637(2) 0.8518(4) 0.33138(17) 0.0447(12) Uani 1 1 d . . . . .
H38A H 0.292409 0.797544 0.332209 0.067 Uiso 1 1 calc GR . . . .
H38B H 0.229681 0.841453 0.349343 0.067 Uiso 1 1 calc GR . . . .
H38C H 0.286566 0.909684 0.338382 0.067 Uiso 1 1 calc GR . . . .
B1 B 0.6164(4) 0.8802(7) 0.4452(2) 0.064(2) Uani 1 1 d . . . . .
H1 H 0.652646 0.883649 0.463500 0.076 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Br1 2.5284(6) . ?
Pt1 C1 1.945(6) . ?
Pt1 C19 1.967(5) . ?
Pt1 C29 1.957(5) . ?
W1 N1 2.323(5) . ?
W1 N3 2.232(5) . ?
W1 N5 2.234(4) . ?
W1 C1 1.833(6) . ?
W1 C2 1.998(7) . ?
W1 C3 1.985(6) . ?
O1 C2 1.150(7) . ?
O2 C3 1.149(7) . ?
N1 N2 1.373(7) . ?
N1 C5 1.294(8) . ?
N2 C7 1.339(8) . ?
N2 B1 1.561(10) . ?
N3 N4 1.372(6) . ?
N3 C10 1.326(8) . ?
N4 C12 1.340(9) . ?
N4 B1 1.530(11) . ?
N5 N6 1.361(6) . ?
N5 C15 1.343(7) . ?
N6 C17 1.360(8) . ?
N6 B1 1.545(9) . ?
N7 C19 1.137(6) . ?
N7 C20 1.402(5) . ?
N8 C29 1.148(6) . ?
N8 C30 1.396(5) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.495(11) . ?
C5 C6 1.396(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.394(12) . ?
C7 C8 1.495(11) . ?
C8 H8B 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C10 1.506(9) . ?
C10 C11 1.387(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(11) . ?
C12 C13 1.512(9) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C15 1.484(8) . ?
C15 C16 1.386(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.371(9) . ?
C17 C18 1.501(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 C21 1.393(8) . ?
C20 C27 1.394(8) . ?
C21 C22 1.502(8) . ?
C21 C23 1.389(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.386(8) . ?
C24 C25 1.514(6) . ?
C24 C26 1.389(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9300 . ?
C26 C27 1.394(6) . ?
C27 C28 1.502(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 C31 1.392(8) . ?
C30 C37 1.390(7) . ?
C31 C32 1.505(8) . ?
C31 C33 1.392(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C34 1.391(8) . ?
C34 C35 1.510(6) . ?
C34 C36 1.384(8) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C37 1.400(6) . ?
C37 C38 1.505(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
B1 H1 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 Br1 178.53(14) . . ?
C1 Pt1 C19 89.64(19) . . ?
C1 Pt1 C29 92.42(19) . . ?
C19 Pt1 Br1 89.33(15) . . ?
C29 Pt1 Br1 88.61(15) . . ?
C29 Pt1 C19 177.9(2) . . ?
N3 W1 N1 80.5(2) . . ?
N3 W1 N5 83.90(17) . . ?
N5 W1 N1 79.82(17) . . ?
C1 W1 N1 179.38(18) . . ?
C1 W1 N3 99.7(2) . . ?
C1 W1 N5 100.76(18) . . ?
C1 W1 C2 85.4(2) . . ?
C1 W1 C3 86.7(2) . . ?
C2 W1 N1 94.3(2) . . ?
C2 W1 N3 174.9(2) . . ?
C2 W1 N5 95.5(2) . . ?
C3 W1 N1 92.7(2) . . ?
C3 W1 N3 94.9(2) . . ?
C3 W1 N5 172.5(2) . . ?
C3 W1 C2 85.0(2) . . ?
N2 N1 W1 118.5(4) . . ?
C5 N1 W1 134.1(5) . . ?
C5 N1 N2 107.2(6) . . ?
N1 N2 B1 120.4(5) . . ?
C7 N2 N1 109.2(6) . . ?
C7 N2 B1 130.3(6) . . ?
N4 N3 W1 121.7(4) . . ?
C10 N3 W1 131.6(4) . . ?
C10 N3 N4 106.7(5) . . ?
N3 N4 B1 119.2(5) . . ?
C12 N4 N3 109.3(6) . . ?
C12 N4 B1 131.3(6) . . ?
N6 N5 W1 121.4(3) . . ?
C15 N5 W1 131.1(4) . . ?
C15 N5 N6 107.5(4) . . ?
N5 N6 B1 120.1(5) . . ?
C17 N6 N5 109.4(5) . . ?
C17 N6 B1 130.5(5) . . ?
C19 N7 C20 178.6(6) . . ?
C29 N8 C30 177.3(5) . . ?
W1 C1 Pt1 178.1(3) . . ?
O1 C2 W1 176.3(6) . . ?
O2 C3 W1 177.3(5) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
N1 C5 C4 122.3(7) . . ?
N1 C5 C6 111.5(7) . . ?
C6 C5 C4 126.2(7) . . ?
C5 C6 H6A 111.0 . . ?
C5 C6 H6B 111.0 . . ?
H6A C6 H6B 109.0 . . ?
C7 C6 C5 104.0(7) . . ?
C7 C6 H6A 111.0 . . ?
C7 C6 H6B 111.0 . . ?
N2 C7 C6 108.1(7) . . ?
N2 C7 C8 122.6(8) . . ?
C6 C7 C8 129.3(8) . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8B C8 H8A 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
N3 C10 C9 123.4(5) . . ?
N3 C10 C11 110.4(6) . . ?
C11 C10 C9 126.3(7) . . ?
C10 C11 H11 127.4 . . ?
C12 C11 C10 105.2(7) . . ?
C12 C11 H11 127.4 . . ?
N4 C12 C11 108.4(6) . . ?
N4 C12 C13 122.1(8) . . ?
C11 C12 C13 129.5(8) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
N5 C15 C14 122.6(5) . . ?
N5 C15 C16 108.7(5) . . ?
C16 C15 C14 128.7(5) . . ?
C15 C16 H16 126.5 . . ?
C17 C16 C15 107.1(5) . . ?
C17 C16 H16 126.5 . . ?
N6 C17 C16 107.2(5) . . ?
N6 C17 C18 122.8(7) . . ?
C16 C17 C18 130.0(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N7 C19 Pt1 177.3(5) . . ?
C21 C20 N7 117.5(5) . . ?
C21 C20 C27 124.2(4) . . ?
C27 C20 N7 118.3(5) . . ?
C20 C21 C22 121.4(4) . . ?
C23 C21 C20 116.6(5) . . ?
C23 C21 C22 122.0(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23 119.2 . . ?
C24 C23 C21 121.7(5) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C25 119.7(5) . . ?
C23 C24 C26 119.6(5) . . ?
C26 C24 C25 120.8(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26 119.2 . . ?
C24 C26 C27 121.5(5) . . ?
C27 C26 H26 119.2 . . ?
C20 C27 C28 122.2(5) . . ?
C26 C27 C20 116.5(5) . . ?
C26 C27 C28 121.4(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N8 C29 Pt1 175.0(5) . . ?
C31 C30 N8 118.2(5) . . ?
C37 C30 N8 118.2(5) . . ?
C37 C30 C31 123.6(4) . . ?
C30 C31 C32 122.1(5) . . ?
C30 C31 C33 117.0(5) . . ?
C33 C31 C32 121.0(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33 119.1 . . ?
C34 C33 C31 121.8(5) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C35 120.1(5) . . ?
C36 C34 C33 119.1(5) . . ?
C36 C34 C35 120.8(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36 119.2 . . ?
C34 C36 C37 121.6(5) . . ?
C37 C36 H36 119.2 . . ?
C30 C37 C36 116.9(5) . . ?
C30 C37 C38 120.8(4) . . ?
C36 C37 C38 122.3(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 B1 H1 109.5 . . ?
N4 B1 N2 109.6(5) . . ?
N4 B1 N6 109.9(6) . . ?
N4 B1 H1 109.5 . . ?
N6 B1 N2 108.8(6) . . ?
N6 B1 H1 109.5 . . ?

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

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.889
_oxdiff_exptl_absorpt_empirical_full_min 0.698



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

data_lb036_facesanalyt
_database_code_depnum_ccdc_archive 'CCDC 2251816'
loop_
_audit_author_name
_audit_author_address
'Liam K. Burt'
;Australian National University (ANU)
Australia
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
_audit_creation_date             2022-12-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H49 B2 N11 O2 Pt W'
_chemical_formula_sum            'C38 H49 B2 N11 O2 Pt W'
_chemical_formula_weight         1092.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         C38H49B2N11O2Pt1W1
_chemical_oxdiff_usercomment     'CHCl3/EtOH vap diff, 5 degC, o/n'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.99650(10)
_cell_length_b                   24.0347(3)
_cell_length_c                   21.9700(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.6300(10)
_cell_angle_gamma                90
_cell_volume                     4185.11(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14061
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.5780
_cell_measurement_theta_min      4.4500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.540
_exptl_absorpt_correction_T_max  0.681
_exptl_absorpt_correction_T_min  0.080
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2128
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -14 0.0332
0 1 14 0.0396
-5 -6 4 0.1720
5 7 -3 0.1968
0 16 0 0.0148
0 -16 -1 0.0202

_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.048
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
-0.2093 -0.7836 -14.0304 0.0772 0.3326 0.9399
0.4025 1.0543 13.9142 -0.0861 -0.3699 -0.9251
-4.6392 -6.4518 4.1202 0.2090 0.8699 -0.4468
4.6877 6.5644 -2.8638 -0.2174 -0.9058 0.3637
-0.0260 15.5926 -0.2926 -0.9765 -0.1823 0.1150
0.2038 -15.5116 -1.4594 0.9830 0.1832 0.0091

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28346
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.989
_diffrn_reflns_theta_min         4.060
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -20.00   1.00    1.00    --  -37.05 -57.00 -60.00   83
  2  ω    -22.00 102.00   1.00    1.00    --   37.05   0.00 -30.00  124
  3  ω    -31.00  56.00   1.00    1.00    --   37.05 -38.00 -30.00   87
  4  ω     27.00  90.00   1.00    1.00    --   37.05-125.00 -60.00   63
  5  ω    -30.00  48.00   1.00    1.00    --   37.05 -57.00 150.00   78
  6  ω     39.00 105.00   1.00    1.00    --   37.05-150.00 168.00   66
  7  ω     81.00 109.00   1.00    3.44    --  111.00-111.00 150.00   28
  8  ω    131.00 177.00   1.00    3.44    --  111.00  77.00  60.00   46
  9  ω     47.00 105.00   1.00    3.44    --  111.00 -77.00 150.00   58
 10  ω     81.00 129.00   1.00    3.44    --  111.00 -38.00   0.00   48
 11  ω    109.00 177.00   1.00    3.44    --  111.00  77.00  30.00   68
 12  ω    103.00 130.00   1.00    3.44    --  111.00  77.00  60.00   27
 13  ω     42.00  79.00   1.00    3.44    --  111.00 -38.00   0.00   37
 14  ω     62.00 109.00   1.00    3.44    --  111.00-111.00  60.00   47
 15  ω     95.00 176.00   1.00    3.44    --  111.00  50.00  90.00   81
 16  ω     41.00 109.00   1.00    3.44    --  111.00-111.00 -90.00   68
 17  ω     42.00 129.00   1.00    3.44    --  111.00 -38.00 -90.00   87
 18  ω     47.00 122.00   1.00    3.44    --  111.00 -77.00  30.00   75
 19  ω     42.00 130.00   1.00    3.44    --  111.00 -38.00  90.00   88
 20  ω     45.00 131.00   1.00    3.44    --  111.00 -77.00 -90.00   86
 21  ω     68.00 178.00   1.00    3.44    --  111.00   0.00  30.00  110
;
_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      0.0397100000
_diffrn_orient_matrix_UB_12      -0.0626084000
_diffrn_orient_matrix_UB_13      -0.0025962000
_diffrn_orient_matrix_UB_21      -0.1882282000
_diffrn_orient_matrix_UB_22      -0.0123822000
_diffrn_orient_matrix_UB_23      -0.0202031000
_diffrn_orient_matrix_UB_31      0.0275858000
_diffrn_orient_matrix_UB_32      0.0061510000
_diffrn_orient_matrix_UB_33      -0.0677468000
_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                7756
_reflns_number_total             8341
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.414
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         8341
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.104
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1340
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H,H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 O2, C3
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
O2 \\sim C3: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
4.a Secondary CH2 refined with riding coordinates:
 B2(H2A,H2B)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C16(H16), C21(H21), C26(H26), C33(H33), C36(H36)
4.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), C19(H19A,H19B,H19C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C35(H35A,
 H35B,H35C), C38(H38A,H38B,H38C)
;
_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 0.36107(3) 0.64715(2) 0.29508(2) 0.03108(10) Uani 1 1 d . . . . .
W1 W 0.09292(3) 0.55824(2) 0.17895(2) 0.02837(10) Uani 1 1 d . . . . .
O1 O 0.2522(8) 0.6431(2) 0.0960(2) 0.0610(14) Uani 1 1 d . . . . .
O2 O -0.1580(10) 0.6556(3) 0.1928(3) 0.088(2) Uani 1 1 d . U . . .
N1 N -0.0771(5) 0.51589(18) 0.0999(2) 0.0306(8) Uani 1 1 d . . . . .
N2 N -0.1024(5) 0.45965(18) 0.10140(19) 0.0298(8) Uani 1 1 d . . . . .
N3 N -0.0258(5) 0.49565(19) 0.2351(2) 0.0321(9) Uani 1 1 d . . . . .
N4 N -0.0480(6) 0.44158(18) 0.2152(2) 0.0312(9) Uani 1 1 d . . . . .
N5 N 0.2549(5) 0.48601(19) 0.1624(2) 0.0319(9) Uani 1 1 d . . . . .
N6 N 0.1895(6) 0.43336(19) 0.1524(2) 0.0351(9) Uani 1 1 d . . . . .
N7 N 0.5019(6) 0.69726(18) 0.3622(2) 0.0333(9) Uani 1 1 d . . . . .
N8 N 0.4349(7) 0.70695(19) 0.4154(2) 0.0393(10) Uani 1 1 d . . . . .
N9 N 0.3461(6) 0.59219(18) 0.3658(2) 0.0325(9) Uani 1 1 d . . . . .
N10 N 0.3025(6) 0.6134(2) 0.4197(2) 0.0356(9) Uani 1 1 d . . . . .
N11 N 0.3589(8) 0.7346(2) 0.1941(2) 0.0463(12) Uani 1 1 d . . . . .
C1 C 0.2274(6) 0.5982(2) 0.2375(2) 0.0309(10) Uani 1 1 d . . . . .
C2 C 0.1927(8) 0.6104(3) 0.1232(3) 0.0427(13) Uani 1 1 d . . . . .
C3 C -0.0713(10) 0.6183(3) 0.1878(3) 0.0522(16) Uani 1 1 d . U . . .
C4 C -0.1802(8) 0.5941(3) 0.0311(3) 0.0451(13) Uani 1 1 d . . . . .
H4A H -0.211249 0.616001 0.064362 0.068 Uiso 1 1 calc R U . . .
H4B H -0.262249 0.599072 -0.004511 0.068 Uiso 1 1 calc R U . . .
H4C H -0.071362 0.605677 0.021956 0.068 Uiso 1 1 calc R U . . .
C5 C -0.1733(7) 0.5342(3) 0.0490(2) 0.0364(11) Uani 1 1 d . . . . .
C6 C -0.2563(7) 0.4899(3) 0.0175(2) 0.0392(12) Uani 1 1 d . . . . .
H6 H -0.328020 0.491393 -0.019412 0.047 Uiso 1 1 calc R U . . .
C7 C -0.2100(8) 0.4432(3) 0.0524(3) 0.0398(12) Uani 1 1 d . . . . .
C8 C -0.2626(9) 0.3842(3) 0.0413(3) 0.0459(13) Uani 1 1 d . . . . .
H8A H -0.169137 0.362962 0.030575 0.069 Uiso 1 1 calc R U . . .
H8B H -0.354244 0.382504 0.008390 0.069 Uiso 1 1 calc R U . . .
H8C H -0.298406 0.369004 0.077929 0.069 Uiso 1 1 calc R U . . .
C9 C -0.0796(9) 0.5505(3) 0.3265(3) 0.0464(14) Uani 1 1 d . . . . .
H9A H -0.141142 0.544430 0.360564 0.070 Uiso 1 1 calc R U . . .
H9B H -0.133490 0.579347 0.300727 0.070 Uiso 1 1 calc R U . . .
H9C H 0.033828 0.561513 0.341486 0.070 Uiso 1 1 calc R U . . .
C10 C -0.0765(7) 0.4984(3) 0.2905(3) 0.0389(11) Uani 1 1 d . . . . .
C11 C -0.1287(8) 0.4455(3) 0.3071(3) 0.0460(14) Uani 1 1 d . . . . .
H11 H -0.168133 0.435715 0.343631 0.055 Uiso 1 1 calc R U . . .
C12 C -0.1100(7) 0.4111(2) 0.2588(3) 0.0375(11) Uani 1 1 d . . . . .
C13 C -0.1512(10) 0.3499(3) 0.2506(3) 0.0509(15) Uani 1 1 d . . . . .
H13A H -0.247954 0.345437 0.220050 0.076 Uiso 1 1 calc R U . . .
H13B H -0.175131 0.334584 0.288841 0.076 Uiso 1 1 calc R U . . .
H13C H -0.056627 0.330733 0.237593 0.076 Uiso 1 1 calc R U . . .
C14 C 0.5370(7) 0.5316(3) 0.1674(3) 0.0493(15) Uani 1 1 d . . . . .
H14A H 0.651747 0.518943 0.175059 0.074 Uiso 1 1 calc R U . . .
H14B H 0.512514 0.554387 0.200967 0.074 Uiso 1 1 calc R U . . .
H14C H 0.521392 0.552997 0.130129 0.074 Uiso 1 1 calc R U . . .
C15 C 0.4211(7) 0.4826(3) 0.1610(2) 0.0371(11) Uani 1 1 d . . . . .
C16 C 0.4626(8) 0.4265(3) 0.1508(3) 0.0478(15) Uani 1 1 d . . . . .
H16 H 0.569575 0.412091 0.148548 0.057 Uiso 1 1 calc R U . . .
C17 C 0.3132(8) 0.3975(3) 0.1449(3) 0.0411(12) Uani 1 1 d . . . . .
C18 C 0.2821(11) 0.3366(3) 0.1306(4) 0.0565(17) Uani 1 1 d . . . . .
H18A H 0.226007 0.332730 0.089413 0.085 Uiso 1 1 calc R U . . .
H18B H 0.212729 0.321155 0.158831 0.085 Uiso 1 1 calc R U . . .
H18C H 0.387986 0.317203 0.134504 0.085 Uiso 1 1 calc R U . . .
C19 C 0.4277(8) 0.5021(3) 0.3243(3) 0.0426(13) Uani 1 1 d . . . . .
H19A H 0.524252 0.480422 0.340533 0.064 Uiso 1 1 calc R U . . .
H19B H 0.455539 0.524826 0.291197 0.064 Uiso 1 1 calc R U . . .
H19C H 0.336203 0.477702 0.309522 0.064 Uiso 1 1 calc R U . . .
C20 C 0.3763(7) 0.5384(2) 0.3738(3) 0.0347(10) Uani 1 1 d . . . . .
C21 C 0.3534(8) 0.5236(2) 0.4333(3) 0.0411(12) Uani 1 1 d . . . . .
H21 H 0.366197 0.488324 0.450849 0.049 Uiso 1 1 calc R U . . .
C22 C 0.3081(8) 0.5716(3) 0.4610(3) 0.0417(12) Uani 1 1 d . . . . .
C23 C 0.2673(10) 0.5802(3) 0.5252(3) 0.0517(15) Uani 1 1 d . . . . .
H23A H 0.152843 0.592724 0.523613 0.078 Uiso 1 1 calc R U . . .
H23B H 0.342112 0.607553 0.545659 0.078 Uiso 1 1 calc R U . . .
H23C H 0.280883 0.545680 0.547390 0.078 Uiso 1 1 calc R U . . .
C24 C 0.5063(11) 0.7564(3) 0.5142(3) 0.0567(18) Uani 1 1 d . . . . .
H24A H 0.420332 0.784517 0.508509 0.085 Uiso 1 1 calc R U . . .
H24B H 0.606120 0.771506 0.537409 0.085 Uiso 1 1 calc R U . . .
H24C H 0.466836 0.725444 0.535931 0.085 Uiso 1 1 calc R U . . .
C25 C 0.5458(8) 0.7374(2) 0.4533(3) 0.0414(13) Uani 1 1 d . . . . .
C26 C 0.6860(9) 0.7464(3) 0.4230(3) 0.0473(14) Uani 1 1 d . . . . .
H26 H 0.782024 0.766456 0.438037 0.057 Uiso 1 1 calc R U . . .
C27 C 0.6566(8) 0.7201(2) 0.3669(3) 0.0400(12) Uani 1 1 d . . . . .
C28 C 0.7666(9) 0.7146(3) 0.3180(3) 0.0496(14) Uani 1 1 d . . . . .
H28A H 0.864523 0.737647 0.327706 0.074 Uiso 1 1 calc R U . . .
H28B H 0.705702 0.725974 0.279462 0.074 Uiso 1 1 calc R U . . .
H28C H 0.801032 0.676466 0.315301 0.074 Uiso 1 1 calc R U . . .
C29 C 0.3639(8) 0.7007(2) 0.2304(3) 0.0397(12) Uani 1 1 d . . . . .
C30 C 0.3475(8) 0.7737(2) 0.1463(3) 0.0401(12) Uani 1 1 d . . . . .
C31 C 0.2279(10) 0.8167(3) 0.1455(3) 0.0506(15) Uani 1 1 d . . . . .
C32 C 0.1150(16) 0.8205(5) 0.1944(5) 0.090(3) Uani 1 1 d . . . . .
H32A H 0.177923 0.834453 0.231519 0.135 Uiso 1 1 calc R U . . .
H32B H 0.071752 0.784193 0.201864 0.135 Uiso 1 1 calc R U . . .
H32C H 0.022913 0.845165 0.181282 0.135 Uiso 1 1 calc R U . . .
C33 C 0.2167(11) 0.8540(2) 0.0975(3) 0.0523(16) Uani 1 1 d . . . . .
H33 H 0.140861 0.883417 0.096811 0.063 Uiso 1 1 calc R U . . .
C34 C 0.3148(9) 0.8493(2) 0.0501(3) 0.0440(13) Uani 1 1 d . . . . .
C35 C 0.2896(10) 0.8878(3) -0.0053(4) 0.0546(16) Uani 1 1 d . . . . .
H35A H 0.337277 0.923625 0.005972 0.082 Uiso 1 1 calc R U . . .
H35B H 0.171161 0.891825 -0.019089 0.082 Uiso 1 1 calc R U . . .
H35C H 0.344445 0.872393 -0.037767 0.082 Uiso 1 1 calc R U . . .
C36 C 0.4346(9) 0.8070(3) 0.0537(3) 0.0489(14) Uani 1 1 d . . . . .
H36 H 0.504360 0.804384 0.023166 0.059 Uiso 1 1 calc R U . . .
C37 C 0.4538(8) 0.7688(3) 0.1008(3) 0.0438(13) Uani 1 1 d . . . . .
C38 C 0.5850(11) 0.7246(4) 0.1039(5) 0.072(3) Uani 1 1 d . . . . .
H38A H 0.582151 0.702794 0.140379 0.108 Uiso 1 1 calc R U . . .
H38B H 0.694210 0.741457 0.104950 0.108 Uiso 1 1 calc R U . . .
H38C H 0.563377 0.701050 0.068464 0.108 Uiso 1 1 calc R U . . .
B1 B -0.0009(8) 0.4236(2) 0.1520(3) 0.0331(11) Uani 1 1 d . . . . .
H1 H -0.039(7) 0.380(2) 0.144(3) 0.019(13) Uiso 1 1 d . . . . .
B2 B 0.2677(9) 0.6776(3) 0.4247(3) 0.0438(14) Uani 1 1 d . . . . .
H2A H 0.160571 0.691173 0.387503 0.053 Uiso 1 1 calc R U . . .
H2B H 0.230289 0.688240 0.472080 0.053 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 N7 2.110(4) . ?
Pt1 N9 2.055(4) . ?
Pt1 C1 1.942(5) . ?
Pt1 C29 1.919(6) . ?
W1 N1 2.296(5) . ?
W1 N3 2.235(4) . ?
W1 N5 2.224(4) . ?
W1 C1 1.834(5) . ?
W1 C2 1.992(6) . ?
W1 C3 1.979(7) . ?
O1 C2 1.130(8) . ?
O2 C3 1.147(9) . ?
N1 N2 1.368(6) . ?
N1 C5 1.345(7) . ?
N2 C7 1.344(8) . ?
N2 B1 1.551(7) . ?
N3 N4 1.376(6) . ?
N3 C10 1.335(7) . ?
N4 C12 1.351(7) . ?
N4 B1 1.546(7) . ?
N5 N6 1.376(6) . ?
N5 C15 1.336(7) . ?
N6 C17 1.338(7) . ?
N6 B1 1.540(7) . ?
N7 N8 1.368(7) . ?
N7 C27 1.344(8) . ?
N8 C25 1.349(8) . ?
N8 B2 1.549(9) . ?
N9 N10 1.376(6) . ?
N9 C20 1.321(7) . ?
N10 C22 1.351(7) . ?
N10 B2 1.573(9) . ?
N11 C29 1.138(8) . ?
N11 C30 1.402(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.490(8) . ?
C5 C6 1.390(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(8) . ?
C7 C8 1.492(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 1.483(9) . ?
C10 C11 1.402(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.370(10) . ?
C12 C13 1.513(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 1.493(9) . ?
C15 C16 1.415(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.374(10) . ?
C17 C18 1.512(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 C20 1.494(8) . ?
C20 C21 1.391(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(9) . ?
C22 C23 1.504(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C25 1.487(9) . ?
C25 C26 1.393(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.378(9) . ?
C27 C28 1.482(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 C31 1.407(10) . ?
C30 C37 1.401(9) . ?
C31 C32 1.495(10) . ?
C31 C33 1.378(9) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C34 1.390(10) . ?
C34 C35 1.521(8) . ?
C34 C36 1.393(9) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C37 1.376(9) . ?
C37 C38 1.488(9) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
B1 H1 1.11(5) . ?
B2 H2A 1.1500 . ?
B2 H2B 1.1500 . ?

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 N7 85.29(18) . . ?
C1 Pt1 N7 176.39(19) . . ?
C1 Pt1 N9 91.19(19) . . ?
C29 Pt1 N7 94.4(2) . . ?
C29 Pt1 N9 176.7(2) . . ?
C29 Pt1 C1 89.0(2) . . ?
N3 W1 N1 82.35(16) . . ?
N5 W1 N1 80.21(16) . . ?
N5 W1 N3 82.17(17) . . ?
C1 W1 N1 174.44(18) . . ?
C1 W1 N3 102.57(18) . . ?
C1 W1 N5 102.9(2) . . ?
C1 W1 C2 81.7(2) . . ?
C1 W1 C3 83.3(3) . . ?
C2 W1 N1 93.4(2) . . ?
C2 W1 N3 175.6(2) . . ?
C2 W1 N5 95.9(2) . . ?
C3 W1 N1 93.7(2) . . ?
C3 W1 N3 95.8(3) . . ?
C3 W1 N5 173.7(2) . . ?
C3 W1 C2 85.8(3) . . ?
N2 N1 W1 119.6(3) . . ?
C5 N1 W1 134.4(4) . . ?
C5 N1 N2 105.9(4) . . ?
N1 N2 B1 120.3(4) . . ?
C7 N2 N1 110.6(5) . . ?
C7 N2 B1 128.9(5) . . ?
N4 N3 W1 120.4(3) . . ?
C10 N3 W1 132.3(4) . . ?
C10 N3 N4 107.2(4) . . ?
N3 N4 B1 120.9(4) . . ?
C12 N4 N3 109.3(5) . . ?
C12 N4 B1 129.8(5) . . ?
N6 N5 W1 121.8(3) . . ?
C15 N5 W1 130.8(4) . . ?
C15 N5 N6 107.4(4) . . ?
N5 N6 B1 119.7(4) . . ?
C17 N6 N5 109.9(5) . . ?
C17 N6 B1 130.4(5) . . ?
N8 N7 Pt1 117.4(4) . . ?
C27 N7 Pt1 133.4(4) . . ?
C27 N7 N8 109.0(5) . . ?
N7 N8 B2 118.5(5) . . ?
C25 N8 N7 108.6(5) . . ?
C25 N8 B2 132.4(5) . . ?
N10 N9 Pt1 117.3(3) . . ?
C20 N9 Pt1 134.5(4) . . ?
C20 N9 N10 108.1(4) . . ?
N9 N10 B2 119.4(4) . . ?
C22 N10 N9 108.2(5) . . ?
C22 N10 B2 132.3(5) . . ?
C29 N11 C30 176.0(6) . . ?
W1 C1 Pt1 174.2(3) . . ?
O1 C2 W1 173.9(5) . . ?
O2 C3 W1 175.5(8) . . ?
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 122.2(5) . . ?
N1 C5 C6 110.2(5) . . ?
C6 C5 C4 127.6(5) . . ?
C5 C6 H6 127.1 . . ?
C7 C6 C5 105.7(5) . . ?
C7 C6 H6 127.1 . . ?
N2 C7 C6 107.6(5) . . ?
N2 C7 C8 123.2(5) . . ?
C6 C7 C8 129.3(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 123.8(6) . . ?
N3 C10 C11 109.3(6) . . ?
C11 C10 C9 126.9(6) . . ?
C10 C11 H11 126.9 . . ?
C12 C11 C10 106.2(5) . . ?
C12 C11 H11 126.9 . . ?
N4 C12 C11 108.1(5) . . ?
N4 C12 C13 122.5(6) . . ?
C11 C12 C13 129.4(6) . . ?
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 123.9(5) . . ?
N5 C15 C16 108.5(5) . . ?
C16 C15 C14 127.6(6) . . ?
C15 C16 H16 126.9 . . ?
C17 C16 C15 106.2(5) . . ?
C17 C16 H16 126.9 . . ?
N6 C17 C16 108.1(6) . . ?
N6 C17 C18 123.0(6) . . ?
C16 C17 C18 128.8(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 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
N9 C20 C19 122.5(5) . . ?
N9 C20 C21 109.4(5) . . ?
C21 C20 C19 128.1(5) . . ?
C20 C21 H21 127.0 . . ?
C22 C21 C20 106.0(5) . . ?
C22 C21 H21 127.0 . . ?
N10 C22 C21 108.3(5) . . ?
N10 C22 C23 122.4(6) . . ?
C21 C22 C23 129.3(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
N8 C25 C24 121.4(6) . . ?
N8 C25 C26 107.1(5) . . ?
C26 C25 C24 131.5(6) . . ?
C25 C26 H26 126.2 . . ?
C27 C26 C25 107.7(6) . . ?
C27 C26 H26 126.2 . . ?
N7 C27 C26 107.6(6) . . ?
N7 C27 C28 122.5(6) . . ?
C26 C27 C28 130.0(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N11 C29 Pt1 175.4(6) . . ?
N11 C30 C31 118.6(6) . . ?
C37 C30 N11 119.5(6) . . ?
C37 C30 C31 121.9(5) . . ?
C30 C31 C32 120.6(7) . . ?
C33 C31 C30 117.6(7) . . ?
C33 C31 C32 121.8(8) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33 118.8 . . ?
C31 C33 C34 122.3(6) . . ?
C34 C33 H33 118.8 . . ?
C33 C34 C35 121.5(6) . . ?
C33 C34 C36 118.0(6) . . ?
C36 C34 C35 120.6(6) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36 118.7 . . ?
C37 C36 C34 122.6(6) . . ?
C37 C36 H36 118.7 . . ?
C30 C37 C38 121.2(6) . . ?
C36 C37 C30 117.6(6) . . ?
C36 C37 C38 121.2(7) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 B1 H1 108(3) . . ?
N4 B1 N2 108.7(4) . . ?
N4 B1 H1 108(3) . . ?
N6 B1 N2 110.0(5) . . ?
N6 B1 N4 108.1(4) . . ?
N6 B1 H1 113(3) . . ?
N8 B2 N10 105.9(5) . . ?
N8 B2 H2A 110.6 . . ?
N8 B2 H2B 110.6 . . ?
N10 B2 H2A 110.6 . . ?
N10 B2 H2B 110.6 . . ?
H2A B2 H2B 108.7 . . ?

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 N7 N8 C25 177.3(4) . . . . ?
Pt1 N7 N8 B2 4.1(6) . . . . ?
Pt1 N7 C27 C26 -176.7(4) . . . . ?
Pt1 N7 C27 C28 2.4(9) . . . . ?
Pt1 N9 N10 C22 -176.9(4) . . . . ?
Pt1 N9 N10 B2 -0.3(6) . . . . ?
Pt1 N9 C20 C19 -3.1(9) . . . . ?
Pt1 N9 C20 C21 176.6(4) . . . . ?
W1 N1 N2 C7 177.8(3) . . . . ?
W1 N1 N2 B1 -7.1(6) . . . . ?
W1 N1 C5 C4 3.5(8) . . . . ?
W1 N1 C5 C6 -177.9(4) . . . . ?
W1 N3 N4 C12 175.5(4) . . . . ?
W1 N3 N4 B1 -3.5(6) . . . . ?
W1 N3 C10 C9 7.0(9) . . . . ?
W1 N3 C10 C11 -174.6(4) . . . . ?
W1 N5 N6 C17 -178.9(4) . . . . ?
W1 N5 N6 B1 0.5(7) . . . . ?
W1 N5 C15 C14 -3.9(8) . . . . ?
W1 N5 C15 C16 177.9(4) . . . . ?
N1 N2 C7 C6 0.3(6) . . . . ?
N1 N2 C7 C8 -179.9(5) . . . . ?
N1 N2 B1 N4 63.7(6) . . . . ?
N1 N2 B1 N6 -54.4(6) . . . . ?
N1 C5 C6 C7 1.6(6) . . . . ?
N2 N1 C5 C4 -180.0(5) . . . . ?
N2 N1 C5 C6 -1.3(6) . . . . ?
N3 N4 C12 C11 0.2(6) . . . . ?
N3 N4 C12 C13 179.0(5) . . . . ?
N3 N4 B1 N2 -58.0(6) . . . . ?
N3 N4 B1 N6 61.4(6) . . . . ?
N3 C10 C11 C12 -1.1(7) . . . . ?
N4 N3 C10 C9 -177.2(5) . . . . ?
N4 N3 C10 C11 1.2(6) . . . . ?
N5 N6 C17 C16 0.8(7) . . . . ?
N5 N6 C17 C18 -177.5(6) . . . . ?
N5 N6 B1 N2 59.2(6) . . . . ?
N5 N6 B1 N4 -59.3(6) . . . . ?
N5 C15 C16 C17 1.4(7) . . . . ?
N6 N5 C15 C14 177.3(5) . . . . ?
N6 N5 C15 C16 -0.9(6) . . . . ?
N7 N8 C25 C24 177.9(5) . . . . ?
N7 N8 C25 C26 -0.6(6) . . . . ?
N7 N8 B2 N10 57.8(6) . . . . ?
N8 N7 C27 C26 -2.1(6) . . . . ?
N8 N7 C27 C28 177.0(5) . . . . ?
N8 C25 C26 C27 -0.7(7) . . . . ?
N9 N10 C22 C21 -0.7(7) . . . . ?
N9 N10 C22 C23 -180.0(6) . . . . ?
N9 N10 B2 N8 -61.4(7) . . . . ?
N9 C20 C21 C22 -0.2(7) . . . . ?
N10 N9 C20 C19 -179.8(5) . . . . ?
N10 N9 C20 C21 -0.2(6) . . . . ?
N11 C30 C31 C32 -0.2(11) . . . . ?
N11 C30 C31 C33 -178.8(6) . . . . ?
N11 C30 C37 C36 177.9(6) . . . . ?
N11 C30 C37 C38 -3.2(10) . . . . ?
C4 C5 C6 C7 -179.9(6) . . . . ?
C5 N1 N2 C7 0.6(6) . . . . ?
C5 N1 N2 B1 175.7(4) . . . . ?
C5 C6 C7 N2 -1.1(6) . . . . ?
C5 C6 C7 C8 179.1(6) . . . . ?
C7 N2 B1 N4 -122.2(5) . . . . ?
C7 N2 B1 N6 119.7(6) . . . . ?
C9 C10 C11 C12 177.3(6) . . . . ?
C10 N3 N4 C12 -0.9(6) . . . . ?
C10 N3 N4 B1 -179.8(5) . . . . ?
C10 C11 C12 N4 0.5(7) . . . . ?
C10 C11 C12 C13 -178.2(6) . . . . ?
C12 N4 B1 N2 123.3(6) . . . . ?
C12 N4 B1 N6 -117.3(6) . . . . ?
C14 C15 C16 C17 -176.8(6) . . . . ?
C15 N5 N6 C17 0.1(6) . . . . ?
C15 N5 N6 B1 179.5(5) . . . . ?
C15 C16 C17 N6 -1.3(7) . . . . ?
C15 C16 C17 C18 176.9(6) . . . . ?
C17 N6 B1 N2 -121.5(6) . . . . ?
C17 N6 B1 N4 119.9(6) . . . . ?
C19 C20 C21 C22 179.4(6) . . . . ?
C20 N9 N10 C22 0.6(6) . . . . ?
C20 N9 N10 B2 177.1(5) . . . . ?
C20 C21 C22 N10 0.5(7) . . . . ?
C20 C21 C22 C23 179.8(7) . . . . ?
C22 N10 B2 N8 114.1(7) . . . . ?
C24 C25 C26 C27 -178.9(6) . . . . ?
C25 N8 B2 N10 -113.4(6) . . . . ?
C25 C26 C27 N7 1.7(7) . . . . ?
C25 C26 C27 C28 -177.3(6) . . . . ?
C27 N7 N8 C25 1.7(6) . . . . ?
C27 N7 N8 B2 -171.4(5) . . . . ?
C30 C31 C33 C34 2.0(12) . . . . ?
C31 C30 C37 C36 -1.7(10) . . . . ?
C31 C30 C37 C38 177.1(7) . . . . ?
C31 C33 C34 C35 174.5(7) . . . . ?
C31 C33 C34 C36 -3.7(12) . . . . ?
C32 C31 C33 C34 -176.6(9) . . . . ?
C33 C34 C36 C37 2.8(11) . . . . ?
C34 C36 C37 C30 -0.2(10) . . . . ?
C34 C36 C37 C38 -179.0(7) . . . . ?
C35 C34 C36 C37 -175.4(7) . . . . ?
C37 C30 C31 C32 179.4(8) . . . . ?
C37 C30 C31 C33 0.8(10) . . . . ?
B1 N2 C7 C6 -174.2(5) . . . . ?
B1 N2 C7 C8 5.6(9) . . . . ?
B1 N4 C12 C11 179.0(5) . . . . ?
B1 N4 C12 C13 -2.2(9) . . . . ?
B1 N6 C17 C16 -178.5(6) . . . . ?
B1 N6 C17 C18 3.2(10) . . . . ?
B2 N8 C25 C24 -10.3(10) . . . . ?
B2 N8 C25 C26 171.3(6) . . . . ?
B2 N10 C22 C21 -176.6(6) . . . . ?
B2 N10 C22 C23 4.1(11) . . . . ?


_ins_header                      
;
TITL LB036_facesAnalyt in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184   7.996543  24.034682  21.970021  90.0000  97.6298  90.0000
ZERR    4.00   0.000082   0.000257   0.000213   0.0000   0.0009   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H B N O W Pt
UNIT 152.00 196.00 8.00 44.00 8.00 4.00 4.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.647
_oxdiff_exptl_absorpt_empirical_full_min 0.569
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lb039_faces
_audit_block_doi                 10.5517/ccdc.csd.cc27zkzs
_database_code_depnum_ccdc_archive 'CCDC 2084966'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D1CC03310G 2021
loop_
_audit_author_name
_audit_author_address
'Liam K. Burt'
;Australian National University (ANU)
Australia
;
#Added by publCIF



_audit_update_record             
;
2021-05-21 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
_publcif_datablock.id            {ea1f09ba-5b52-4342-ac19-53fac3e4039f}
# publcif _publ_body_element loop end
_audit_creation_date             2021-01-28
_audit_creation_method           
;
Olex2 1.2
;


# publcif _publ_body_element loop end
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H48 B Br N7 O2 P Pt W, C H Cl3'
_chemical_formula_sum            'C47 H49 B Br Cl3 N7 O2 P Pt W'
_chemical_formula_weight         1350.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         BrC48Cl3N2O2PPtW
_chemical_oxdiff_usercomment     'ch/nhex vap diff'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5314(3)
_cell_length_b                   16.2298(5)
_cell_length_c                   16.3030(5)
_cell_angle_alpha                91.074(2)
_cell_angle_beta                 103.031(2)
_cell_angle_gamma                93.835(2)
_cell_volume                     2450.02(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8899
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.5140
_cell_measurement_theta_min      3.9690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.671
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1308
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -10 -1 0.0321
1 10 0 0.0174
4 0 -10 0.0379
-4 -1 9 0.0495
-5 3 -4 0.0295
-5 -4 7 0.0527
4 4 -8 0.0242
5 -3 4 0.0092

_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.041
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.2662 -10.3300 -1.2271 0.2131 0.8872 -0.4091
0.8203 10.3130 -0.1762 -0.1973 -0.8197 0.5377
3.7810 -0.3403 -9.6167 0.1127 0.4805 0.8697
-3.8298 -0.9684 9.4994 -0.0861 -0.3699 -0.9251
-4.7606 3.1785 -4.3063 -0.9902 0.1292 0.0533
-4.5290 -4.1413 7.2383 -0.1986 0.0283 -0.9797
4.2797 4.3582 -7.5436 0.1416 -0.0209 0.9897
4.9268 -2.9689 3.9503 0.9915 -0.1296 -0.0091

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16050
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.797
_diffrn_reflns_theta_min         3.832
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -20.00   1.00    5.04    --  -36.95 -57.00 -60.00   83
  2  ω     33.00  90.00   1.00    5.04    --   36.95-125.00 -30.00   57
  3  ω    -30.00  54.00   1.00    5.04    --   36.95 -57.00 150.00   84
  4  ω     18.00  90.00   1.00    5.04    --   36.95  38.00 -60.00   72
  5  ω     19.00  97.00   1.00    5.04    --   36.95  38.00  60.00   78
  6  ω     30.00  90.00   1.00    5.04    --   36.95-125.00 150.00   60
  7  ω     21.00 102.00   1.00    5.04    --   36.95  57.00  90.00   81
  8  ω     43.00 103.00   1.00   19.14    --  111.00 -38.00  60.00   60
  9  ω     46.00 109.00   1.00   19.14    --  111.00-111.00 120.00   63
 10  ω     43.00  85.00   1.00   19.14    --  111.00 -77.00 -60.00   42
 11  ω    105.00 147.00   1.00   19.14    --  111.00 111.00 150.00   42
 12  ω     41.00 108.00   1.00   19.14    --  111.00-111.00  30.00   67
 13  ω     47.00 109.00   1.00   19.14    --  111.00-111.00 -60.00   62
 14  ω     59.00 124.00   1.00   19.14    --  111.00 -38.00 -30.00   65
 15  ω    104.00 130.00   1.00   19.14    --  111.00 -38.00 120.00   26
 16  ω     47.00  91.00   1.00   19.14    --  111.00 -38.00 120.00   44
 17  ω     43.00 130.00   1.00   19.14    --  111.00 -38.00-150.00   87
 18  ω    101.00 150.00   1.00   19.14    --  111.00  64.00-150.00   49
 19  ω    102.00 138.00   1.00   19.14    --  111.00 -77.00 -60.00   36
 20  ω     52.00 137.00   1.00   19.14    --  111.00 -77.00 120.00   85
 21  ω     44.00 174.00   1.00   19.14    --  111.00   0.00   0.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1458038000
_diffrn_orient_matrix_UB_12      -0.0299270000
_diffrn_orient_matrix_UB_13      0.0466630000
_diffrn_orient_matrix_UB_21      -0.0271032000
_diffrn_orient_matrix_UB_22      -0.0783192000
_diffrn_orient_matrix_UB_23      -0.0578540000
_diffrn_orient_matrix_UB_31      0.0753509000
_diffrn_orient_matrix_UB_32      0.0450783000
_diffrn_orient_matrix_UB_33      -0.0624065000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8386
_reflns_number_total             9597
_reflns_odcompleteness_completeness 99.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.456
_refine_diff_density_min         -1.803
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         9597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²+0.5530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0876
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C60(H60)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C16(H16), C23(H23), C26(H26), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C51(H51),
  C52(H52), C53(H53), C54(H54), C55(H55)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C25(H25A,H25B,
 H25C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.54870(2) 0.27652(2) 0.83279(2) 0.01921(6) Uani 1 1 d . . . . .
W1 W 0.26597(2) 0.20051(2) 0.64059(2) 0.01712(6) Uani 1 1 d . . . . .
Br1 Br 0.69650(6) 0.32258(4) 0.97715(3) 0.03733(13) Uani 1 1 d . . . . .
P1 P 0.66685(12) 0.37927(7) 0.77239(7) 0.0209(2) Uani 1 1 d . . . . .
O1 O 0.3690(5) 0.0298(2) 0.7072(3) 0.0350(8) Uani 1 1 d . . . . .
O2 O 0.0906(5) 0.2007(3) 0.7816(3) 0.0384(9) Uani 1 1 d . . . . .
N1 N 0.0615(4) 0.1439(2) 0.5465(2) 0.0185(7) Uani 1 1 d . . . . .
N2 N 0.0273(4) 0.1736(2) 0.4665(2) 0.0197(7) Uani 1 1 d . . . . .
N3 N 0.3587(4) 0.1824(2) 0.5280(2) 0.0204(7) Uani 1 1 d . . . . .
N4 N 0.2807(4) 0.1964(3) 0.4486(2) 0.0211(8) Uani 1 1 d . . . . .
N5 N 0.1889(4) 0.3144(2) 0.5755(2) 0.0201(7) Uani 1 1 d . . . . .
N6 N 0.1538(4) 0.3158(2) 0.4892(2) 0.0206(7) Uani 1 1 d . . . . .
N7 N 0.4152(5) 0.1402(3) 0.9307(3) 0.0264(8) Uani 1 1 d . . . . .
C1 C 0.4160(5) 0.2419(3) 0.7268(3) 0.0229(9) Uani 1 1 d . . . . .
C2 C 0.3297(5) 0.0925(3) 0.6821(3) 0.0237(9) Uani 1 1 d . . . . .
C3 C 0.1526(5) 0.2030(3) 0.7286(3) 0.0265(10) Uani 1 1 d . . . . .
C4 C -0.0478(5) 0.0416(3) 0.6312(3) 0.0270(10) Uani 1 1 d . . . . .
H4A H 0.048541 0.029844 0.658552 0.040 Uiso 1 1 calc GR . . . .
H4B H -0.106683 -0.009185 0.616821 0.040 Uiso 1 1 calc GR . . . .
H4C H -0.087468 0.074904 0.668412 0.040 Uiso 1 1 calc GR . . . .
C5 C -0.0445(5) 0.0875(3) 0.5527(3) 0.0193(8) Uani 1 1 d . . . . .
C6 C -0.1477(5) 0.0797(3) 0.4758(3) 0.0234(9) Uani 1 1 d . . . . .
H6 H -0.231494 0.044675 0.463066 0.028 Uiso 1 1 calc R . . . .
C7 C -0.0993(5) 0.1346(3) 0.4236(3) 0.0230(9) Uani 1 1 d . . . . .
C8 C -0.1667(6) 0.1537(4) 0.3337(3) 0.0308(11) Uani 1 1 d . . . . .
H8A H -0.172965 0.212320 0.329036 0.046 Uiso 1 1 calc GR . . . .
H8B H -0.261676 0.126352 0.317413 0.046 Uiso 1 1 calc GR . . . .
H8C H -0.108156 0.134736 0.297346 0.046 Uiso 1 1 calc GR . . . .
C9 C 0.5928(6) 0.1265(4) 0.5932(3) 0.0324(11) Uani 1 1 d . . . . .
H9A H 0.590732 0.161832 0.640807 0.049 Uiso 1 1 calc GR . . . .
H9B H 0.685346 0.134426 0.579395 0.049 Uiso 1 1 calc GR . . . .
H9C H 0.576271 0.069938 0.606811 0.049 Uiso 1 1 calc GR . . . .
C10 C 0.4775(5) 0.1474(3) 0.5196(3) 0.0256(10) Uani 1 1 d . . . . .
C11 C 0.4749(6) 0.1373(3) 0.4340(3) 0.0302(11) Uani 1 1 d . . . . .
H11 H 0.544517 0.114355 0.410701 0.036 Uiso 1 1 calc R . . . .
C12 C 0.3493(6) 0.1680(3) 0.3908(3) 0.0277(10) Uani 1 1 d . . . . .
C13 C 0.2915(7) 0.1729(4) 0.2979(3) 0.0396(14) Uani 1 1 d . . . . .
H13A H 0.201377 0.140117 0.281599 0.059 Uiso 1 1 calc GR . . . .
H13B H 0.359347 0.152355 0.268562 0.059 Uiso 1 1 calc GR . . . .
H13C H 0.276517 0.229336 0.284017 0.059 Uiso 1 1 calc GR . . . .
C14 C 0.2111(6) 0.4145(3) 0.6967(3) 0.0294(10) Uani 1 1 d . . . . .
H14A H 0.123531 0.402816 0.715360 0.044 Uiso 1 1 calc GR . . . .
H14B H 0.240692 0.472247 0.705818 0.044 Uiso 1 1 calc GR . . . .
H14C H 0.285397 0.382652 0.727760 0.044 Uiso 1 1 calc GR . . . .
C15 C 0.1859(5) 0.3922(3) 0.6049(3) 0.0229(9) Uani 1 1 d . . . . .
C16 C 0.1516(6) 0.4443(3) 0.5365(3) 0.0283(10) Uani 1 1 d . . . . .
H16 H 0.144595 0.501118 0.538714 0.034 Uiso 1 1 calc R . . . .
C17 C 0.1304(5) 0.3933(3) 0.4650(3) 0.0265(10) Uani 1 1 d . . . . .
C18 C 0.0865(7) 0.4159(4) 0.3740(4) 0.0364(12) Uani 1 1 d . . . . .
H18A H 0.148048 0.391468 0.342633 0.055 Uiso 1 1 calc GR . . . .
H18B H 0.095490 0.474945 0.370179 0.055 Uiso 1 1 calc GR . . . .
H18C H -0.011871 0.395845 0.351175 0.055 Uiso 1 1 calc GR . . . .
C19 C 0.4581(5) 0.1899(3) 0.8913(3) 0.0244(10) Uani 1 1 d . . . . .
C20 C 0.3759(6) 0.0847(3) 0.9874(3) 0.0265(10) Uani 1 1 d . . . . .
C21 C 0.2670(6) 0.0228(3) 0.9584(3) 0.0317(11) Uani 1 1 d . . . . .
C22 C 0.1906(8) 0.0130(4) 0.8670(4) 0.0446(15) Uani 1 1 d . . . . .
H22A H 0.143335 0.062223 0.849537 0.067 Uiso 1 1 calc GR . . . .
H22B H 0.120073 -0.033286 0.859441 0.067 Uiso 1 1 calc GR . . . .
H22C H 0.259478 0.003655 0.833608 0.067 Uiso 1 1 calc GR . . . .
C23 C 0.2286(7) -0.0300(4) 1.0178(4) 0.0375(12) Uani 1 1 d . . . . .
H23 H 0.156526 -0.072128 0.999925 0.045 Uiso 1 1 calc R . . . .
C24 C 0.2954(7) -0.0211(4) 1.1029(4) 0.0352(12) Uani 1 1 d . . . . .
C25 C 0.2497(8) -0.0780(4) 1.1657(4) 0.0458(15) Uani 1 1 d . . . . .
H25A H 0.324762 -0.114008 1.186207 0.069 Uiso 1 1 calc GR . . . .
H25B H 0.162830 -0.110283 1.138936 0.069 Uiso 1 1 calc GR . . . .
H25C H 0.232393 -0.045769 1.211957 0.069 Uiso 1 1 calc GR . . . .
C26 C 0.4045(7) 0.0397(3) 1.1287(3) 0.0330(11) Uani 1 1 d . . . . .
H26 H 0.451374 0.044351 1.185290 0.040 Uiso 1 1 calc R . . . .
C27 C 0.4475(6) 0.0948(3) 1.0730(3) 0.0300(11) Uani 1 1 d . . . . .
C28 C 0.5629(8) 0.1632(4) 1.1015(4) 0.0452(15) Uani 1 1 d . . . . .
H28A H 0.633913 0.160818 1.068243 0.068 Uiso 1 1 calc GR . . . .
H28B H 0.607990 0.157038 1.159742 0.068 Uiso 1 1 calc GR . . . .
H28C H 0.520768 0.215403 1.094723 0.068 Uiso 1 1 calc GR . . . .
C30 C 0.6774(5) 0.3608(3) 0.6635(3) 0.0245(9) Uani 1 1 d . . . . .
C31 C 0.5571(5) 0.3689(3) 0.5977(3) 0.0284(10) Uani 1 1 d . . . . .
H31 H 0.472101 0.385672 0.609431 0.034 Uiso 1 1 calc R . . . .
C32 C 0.5636(6) 0.3521(4) 0.5156(4) 0.0349(12) Uani 1 1 d . . . . .
H32 H 0.483199 0.357848 0.472171 0.042 Uiso 1 1 calc R . . . .
C33 C 0.6914(6) 0.3265(4) 0.4972(3) 0.0367(12) Uani 1 1 d . . . . .
H33 H 0.695458 0.315026 0.441676 0.044 Uiso 1 1 calc R . . . .
C34 C 0.8100(6) 0.3183(4) 0.5613(3) 0.0327(11) Uani 1 1 d . . . . .
H34 H 0.894709 0.301648 0.549026 0.039 Uiso 1 1 calc R . . . .
C35 C 0.8049(5) 0.3349(3) 0.6453(3) 0.0276(10) Uani 1 1 d . . . . .
H35 H 0.885333 0.328691 0.688545 0.033 Uiso 1 1 calc R . . . .
C40 C 0.8536(5) 0.4041(3) 0.8271(3) 0.0254(9) Uani 1 1 d . . . . .
C41 C 0.9429(6) 0.3403(3) 0.8542(3) 0.0291(10) Uani 1 1 d . . . . .
H41 H 0.906235 0.285495 0.845179 0.035 Uiso 1 1 calc R . . . .
C42 C 1.0877(6) 0.3593(4) 0.8950(3) 0.0350(12) Uani 1 1 d . . . . .
H42 H 1.148092 0.316934 0.911079 0.042 Uiso 1 1 calc R . . . .
C43 C 1.1412(6) 0.4404(4) 0.9113(4) 0.0392(13) Uani 1 1 d . . . . .
H43 H 1.236114 0.452642 0.940738 0.047 Uiso 1 1 calc R . . . .
C44 C 1.0534(7) 0.5035(4) 0.8838(4) 0.0445(15) Uani 1 1 d . . . . .
H44 H 1.090288 0.558192 0.893809 0.053 Uiso 1 1 calc R . . . .
C45 C 0.9109(6) 0.4859(4) 0.8415(4) 0.0365(12) Uani 1 1 d . . . . .
H45 H 0.853173 0.528827 0.822596 0.044 Uiso 1 1 calc R . . . .
C50 C 0.5792(5) 0.4760(3) 0.7751(3) 0.0265(10) Uani 1 1 d . . . . .
C51 C 0.5686(6) 0.5325(3) 0.7116(4) 0.0329(11) Uani 1 1 d . . . . .
H51 H 0.607410 0.522076 0.665326 0.039 Uiso 1 1 calc R . . . .
C52 C 0.4994(7) 0.6052(4) 0.7172(4) 0.0401(13) Uani 1 1 d . . . . .
H52 H 0.491902 0.643025 0.674615 0.048 Uiso 1 1 calc R . . . .
C53 C 0.4417(7) 0.6205(4) 0.7870(4) 0.0406(13) Uani 1 1 d . . . . .
H53 H 0.393591 0.668062 0.790077 0.049 Uiso 1 1 calc R . . . .
C54 C 0.4558(6) 0.5656(4) 0.8512(4) 0.0382(13) Uani 1 1 d . . . . .
H54 H 0.420461 0.577130 0.898601 0.046 Uiso 1 1 calc R . . . .
C55 C 0.5229(6) 0.4926(4) 0.8452(4) 0.0328(11) Uani 1 1 d . . . . .
H55 H 0.530211 0.454988 0.888027 0.039 Uiso 1 1 calc R . . . .
B1 B 0.1345(6) 0.2343(3) 0.4363(3) 0.0208(10) Uani 1 1 d . . . . .
H1 H 0.088(6) 0.250(3) 0.372(3) 0.013(12) Uiso 1 1 d . . . . .
Cl1 Cl 0.9118(2) 0.82813(14) 0.9674(2) 0.0960(10) Uani 1 1 d . . . . .
Cl2 Cl 0.7742(2) 0.67892(11) 0.88683(12) 0.0534(4) Uani 1 1 d . . . . .
Cl3 Cl 1.0309(2) 0.7498(2) 0.84030(14) 0.0817(8) Uani 1 1 d . . . . .
C60 C 0.9421(7) 0.7345(4) 0.9218(4) 0.0423(14) Uani 1 1 d . . . . .
H60 H 1.002236 0.703038 0.965224 0.051 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Br1 2.5260(6) . ?
Pt1 P1 2.3087(12) . ?
Pt1 C1 1.946(5) . ?
Pt1 C19 1.972(5) . ?
W1 N1 2.314(4) . ?
W1 N3 2.232(4) . ?
W1 N5 2.233(4) . ?
W1 C1 1.844(5) . ?
W1 C2 1.975(5) . ?
W1 C3 1.982(5) . ?
P1 C30 1.821(5) . ?
P1 C40 1.817(5) . ?
P1 C50 1.831(5) . ?
O1 C2 1.158(6) . ?
O2 C3 1.152(7) . ?
N1 N2 1.376(5) . ?
N1 C5 1.340(6) . ?
N2 C7 1.359(6) . ?
N2 B1 1.539(6) . ?
N3 N4 1.371(5) . ?
N3 C10 1.333(6) . ?
N4 C12 1.354(6) . ?
N4 B1 1.534(6) . ?
N5 N6 1.373(5) . ?
N5 C15 1.346(6) . ?
N6 C17 1.343(6) . ?
N6 B1 1.543(6) . ?
N7 C19 1.151(7) . ?
N7 C20 1.397(7) . ?
C4 C5 1.497(6) . ?
C5 C6 1.405(6) . ?
C6 C7 1.372(7) . ?
C7 C8 1.509(6) . ?
C9 C10 1.495(7) . ?
C10 C11 1.397(7) . ?
C11 C12 1.374(7) . ?
C12 C13 1.495(7) . ?
C14 C15 1.494(7) . ?
C15 C16 1.405(7) . ?
C16 C17 1.385(7) . ?
C17 C18 1.508(7) . ?
C20 C21 1.390(8) . ?
C20 C27 1.410(7) . ?
C21 C22 1.504(8) . ?
C21 C23 1.398(8) . ?
C23 C24 1.390(8) . ?
C24 C25 1.506(7) . ?
C24 C26 1.373(9) . ?
C26 C27 1.392(8) . ?
C27 C28 1.498(9) . ?
C30 C31 1.398(7) . ?
C30 C35 1.403(7) . ?
C31 C32 1.377(8) . ?
C32 C33 1.405(8) . ?
C33 C34 1.372(8) . ?
C34 C35 1.402(7) . ?
C40 C41 1.399(7) . ?
C40 C45 1.397(7) . ?
C41 C42 1.402(7) . ?
C42 C43 1.378(9) . ?
C43 C44 1.383(9) . ?
C44 C45 1.386(8) . ?
C50 C51 1.386(8) . ?
C50 C55 1.398(7) . ?
C51 C52 1.401(8) . ?
C52 C53 1.395(9) . ?
C53 C54 1.378(9) . ?
C54 C55 1.395(8) . ?
Cl1 C60 1.750(7) . ?
Cl2 C60 1.753(7) . ?
Cl3 C60 1.742(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pt1 Br1 90.42(3) . . ?
C1 Pt1 Br1 173.62(13) . . ?
C1 Pt1 P1 93.51(14) . . ?
C1 Pt1 C19 90.25(19) . . ?
C19 Pt1 Br1 85.90(13) . . ?
C19 Pt1 P1 176.18(13) . . ?
N3 W1 N1 80.67(14) . . ?
N3 W1 N5 83.13(14) . . ?
N5 W1 N1 80.32(14) . . ?
C1 W1 N1 172.26(17) . . ?
C1 W1 N3 106.67(17) . . ?
C1 W1 N5 102.68(17) . . ?
C1 W1 C2 83.54(19) . . ?
C1 W1 C3 83.7(2) . . ?
C2 W1 N1 94.16(16) . . ?
C2 W1 N3 90.19(17) . . ?
C2 W1 N5 171.93(16) . . ?
C2 W1 C3 88.1(2) . . ?
C3 W1 N1 88.87(17) . . ?
C3 W1 N3 169.25(18) . . ?
C3 W1 N5 97.64(17) . . ?
C30 P1 Pt1 116.80(16) . . ?
C30 P1 C50 106.4(2) . . ?
C40 P1 Pt1 114.19(17) . . ?
C40 P1 C30 103.6(2) . . ?
C40 P1 C50 104.9(2) . . ?
C50 P1 Pt1 109.91(17) . . ?
N2 N1 W1 119.0(3) . . ?
C5 N1 W1 133.8(3) . . ?
C5 N1 N2 107.1(4) . . ?
N1 N2 B1 120.2(4) . . ?
C7 N2 N1 109.1(4) . . ?
C7 N2 B1 130.4(4) . . ?
N4 N3 W1 121.0(3) . . ?
C10 N3 W1 131.0(3) . . ?
C10 N3 N4 107.3(4) . . ?
N3 N4 B1 120.4(4) . . ?
C12 N4 N3 109.6(4) . . ?
C12 N4 B1 129.9(4) . . ?
N6 N5 W1 120.6(3) . . ?
C15 N5 W1 131.5(3) . . ?
C15 N5 N6 107.3(4) . . ?
N5 N6 B1 120.0(4) . . ?
C17 N6 N5 109.6(4) . . ?
C17 N6 B1 130.2(4) . . ?
C19 N7 C20 172.6(5) . . ?
W1 C1 Pt1 168.0(3) . . ?
O1 C2 W1 178.9(4) . . ?
O2 C3 W1 176.2(5) . . ?
N1 C5 C4 123.4(4) . . ?
N1 C5 C6 109.6(4) . . ?
C6 C5 C4 127.0(4) . . ?
C7 C6 C5 105.8(4) . . ?
N2 C7 C6 108.4(4) . . ?
N2 C7 C8 122.1(5) . . ?
C6 C7 C8 129.5(5) . . ?
N3 C10 C9 122.8(4) . . ?
N3 C10 C11 109.1(4) . . ?
C11 C10 C9 128.1(4) . . ?
C12 C11 C10 106.6(4) . . ?
N4 C12 C11 107.3(4) . . ?
N4 C12 C13 123.1(5) . . ?
C11 C12 C13 129.6(5) . . ?
N5 C15 C14 122.9(5) . . ?
N5 C15 C16 109.1(4) . . ?
C16 C15 C14 128.0(4) . . ?
C17 C16 C15 105.7(4) . . ?
N6 C17 C16 108.4(5) . . ?
N6 C17 C18 123.1(5) . . ?
C16 C17 C18 128.5(5) . . ?
N7 C19 Pt1 174.4(4) . . ?
N7 C20 C27 118.2(5) . . ?
C21 C20 N7 119.4(5) . . ?
C21 C20 C27 122.4(5) . . ?
C20 C21 C22 122.0(5) . . ?
C20 C21 C23 117.4(5) . . ?
C23 C21 C22 120.6(5) . . ?
C24 C23 C21 121.8(6) . . ?
C23 C24 C25 120.6(6) . . ?
C26 C24 C23 118.8(5) . . ?
C26 C24 C25 120.6(6) . . ?
C24 C26 C27 122.4(5) . . ?
C20 C27 C28 120.4(5) . . ?
C26 C27 C20 117.1(5) . . ?
C26 C27 C28 122.5(5) . . ?
C31 C30 P1 120.4(4) . . ?
C31 C30 C35 119.4(5) . . ?
C35 C30 P1 120.1(4) . . ?
C32 C31 C30 120.4(5) . . ?
C31 C32 C33 120.3(5) . . ?
C34 C33 C32 119.8(5) . . ?
C33 C34 C35 120.6(5) . . ?
C34 C35 C30 119.5(5) . . ?
C41 C40 P1 119.6(4) . . ?
C45 C40 P1 121.2(4) . . ?
C45 C40 C41 119.1(5) . . ?
C40 C41 C42 119.7(5) . . ?
C43 C42 C41 120.4(5) . . ?
C42 C43 C44 119.8(5) . . ?
C43 C44 C45 120.5(6) . . ?
C44 C45 C40 120.3(6) . . ?
C51 C50 P1 122.8(4) . . ?
C51 C50 C55 119.7(5) . . ?
C55 C50 P1 117.5(4) . . ?
C50 C51 C52 120.0(6) . . ?
C53 C52 C51 119.7(6) . . ?
C54 C53 C52 120.3(5) . . ?
C53 C54 C55 120.0(6) . . ?
C54 C55 C50 120.2(6) . . ?
N2 B1 N6 109.3(4) . . ?
N4 B1 N2 109.0(4) . . ?
N4 B1 N6 109.1(4) . . ?
Cl1 C60 Cl2 107.6(3) . . ?
Cl3 C60 Cl1 111.8(4) . . ?
Cl3 C60 Cl2 111.8(4) . . ?



_ins_header                      
;
TITL LB039_faces in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184   9.531401  16.229830  16.303031  91.0737 103.0311  93.8349
ZERR    2.00   0.000255   0.000471   0.000457   0.0023   0.0023   0.0023
LATT  1
SFAC C N O P Cl Br W Pt
UNIT 96.00 4.00 4.00 2.00 6.00 2.00 2.00 2.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.239
_oxdiff_exptl_absorpt_empirical_full_min 0.871



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

data_lb023_adjbeamstop_faces
_database_code_depnum_ccdc_archive 'CCDC 2251819'
loop_
_audit_author_name
_audit_author_address
'Liam K. Burt'
;Australian National University (ANU)
Australia
;

_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
_publcif_datablock.id            {485de739-7894-43d7-9dd7-e3c0dc722093}

# publcif _publ_body_element loop end
# start Validation Reply Form
_vrf_PLAT919_lb023_adjbeamstop_faces 
;
PROBLEM: Reflection # Likely Affected by the Beamstop ...          1 Check 
RESPONSE: Refinement includes reflections with intensity
effected by the beamstop.
Despite altering the beamstop mask to (and beyond) practical limits,
the reflections only worsened to trigger higher LEVEL A 
alerts. For this reason, they are included as a
best case scenario model, where their removal worsened the model,
or disturbed the stability of the model.
No further problematic reflections were listed in olex1.5.
;
_vrf_PLAT934_lb023_adjbeamstop_faces 
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          6 Check 
RESPONSE: See Above
;
# end Validation Reply Form
_audit_creation_date             2022-12-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H40 B Br N8 O2 Pt W, C H Cl3, C3 H7'
_chemical_formula_sum            'C32 H48 B Br Cl3 N8 O2 Pt W'
_chemical_formula_weight         1152.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         C32H48BBrCl3N8O2PtW
_chemical_oxdiff_usercomment     'CHCl3/Hex, vapour, 5 degC, '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.2377(2)
_cell_length_b                   32.8680(6)
_cell_length_c                   14.4482(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.020(2)
_cell_angle_gamma                90
_cell_volume                     4787.56(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    54739
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.3740
_cell_measurement_theta_min      2.4160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.355
_exptl_absorpt_correction_T_max  0.426
_exptl_absorpt_correction_T_min  0.144
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.79a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2220
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -39 11 0.0926
0 39 -11 0.0735
14 -2 -4 0.1722
-14 2 4 0.2337
-1 -24 -17 0.0898
1 23 17 0.0706
11 -23 6 0.1489
-11 24 -5 0.1888

_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.167
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
-0.7117 -39.0399 10.9297 -0.1832 -0.7629 -0.6200
-0.1082 39.1535 -10.6955 0.1747 0.7274 0.6636
14.4175 -1.7271 -4.1918 0.1509 0.6295 -0.7622
-14.4113 2.4437 3.9934 -0.1477 -0.6158 0.7739
-1.0110 -23.9469 -16.8682 -0.9720 0.2333 0.0301
1.3965 22.9553 16.9748 0.9703 -0.2329 -0.0657
10.8541 -23.2811 5.8970 0.1237 -0.0300 -0.9919
-10.8745 24.4843 -5.1835 -0.0813 0.0198 0.9965

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            103836
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.780
_diffrn_reflns_theta_min         2.113
_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 0.999
_diffrn_measured_fraction_theta_max 0.904
_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  30.00   0.30    8.00    --  -10.52 -99.00  60.00  150
  2  ω    -17.00  83.20   0.30    8.00    --   10.91  57.00-120.00  334
  3  ω    -22.00  41.00   0.30    8.00    --   10.91  77.00 -30.00  210
  4  ω    -15.00  51.00   0.30    8.00    --   10.91 -99.00   0.00  220
  5  ω    -30.00  90.00   0.30    8.00    --   10.91  19.00-180.00  400
  6  ω    -15.00  51.00   0.30    8.00    --   10.91 -99.00  60.00  220
  7  ω    -43.00  16.10   0.30    8.00    --  -10.52  77.00-120.00  197
  8  ω    -42.00  43.20   0.30    8.00    --   10.91 -77.00 120.00  284
  9  ω    -22.00  41.00   0.30    8.00    --   10.91  77.00  30.00  210
 10  ω    -42.00  43.20   0.30    8.00    --   10.91 -77.00-180.00  284
;
_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      0.0226285000
_diffrn_orient_matrix_UB_12      0.0143343000
_diffrn_orient_matrix_UB_13      0.0359144000
_diffrn_orient_matrix_UB_21      0.0359955000
_diffrn_orient_matrix_UB_22      0.0103117000
_diffrn_orient_matrix_UB_23      -0.0306243000
_diffrn_orient_matrix_UB_31      -0.0560428000
_diffrn_orient_matrix_UB_32      0.0124117000
_diffrn_orient_matrix_UB_33      -0.0160443000
_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                10737
_reflns_number_total             12380
_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 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.390
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         12380
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.190
_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)+(0.0258P)²+43.6279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1094
_refine_special_details          
;
Refinement includes reflections with intensity
effected by the beamstop.
Despite altering the beamstop mask to (and beyond) practical limits,
the reflections only worsened to trigger higher LEVEL A 
alerts. For this reason, they are included as a
best case scenario model, where their removal worsened the model,
or disturbed the stability of the model.
t-butyl group sufferes from rotational disorder where
EADP was the only method that stabilised the model
and was used as a last resort beyond DELU/SIMU.
;
_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
 C20-C21A \\sim C20-C21B
 with sigma of 0.02
 C22B-H22D \\sim C23A-H22D
 with sigma of 0.02
 C22B-H22F \\sim C23A-H22F
 with sigma of 0.02
 C22B-H22E \\sim C23A-H22E
 with sigma of 0.02
 C20-C22B \\sim C20-C23A
 with sigma of 0.02
3. Rigid bond restraints
 C20, C21A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C20, C22B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C20, C23A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C20, C22A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C20, C21B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C20, C23B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N7, C20
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C20 \\sim C21A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
C20 \\sim C23B: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
C20 \\sim C22B: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
C20 \\sim C23A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
C20 \\sim C21B: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
C20 \\sim C22A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
N7 \\sim C20: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Uanis(C21A) = Uanis(C22A) = Uanis(C23A)
Uanis(C22B) = Uanis(C21B) = Uanis(C23B)
5. Others
 Sof(C21B)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22B)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=Sof(C23B)=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(1)
 Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22A)=Sof(H22A)=Sof(H22B)=
 Sof(H22C)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
 Fixed Sof: Cl1(0.5) Cl2(0.5) Cl3(0.5) C29(0.5) H29(0.5) Cl4(0.5) Cl5(0.5)
 Cl6(0.5) C30(0.5) H30(0.5)
6.a Ternary CH refined with riding coordinates:
 B1(H1), C29(H29), C30(H30)
6.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B)
6.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C16(H16)
6.d 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), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C21A(H21A,H21B,H21C), C22A(H22A,H22B,H22C),
 C23A(H23A,H23B,H23C), C21B(H21D,H21E,H21F), C22B(H22D,H22E,H22F), C23B(H23D,
 H23E,H23F), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_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 0.12220(2) 0.32343(2) 0.32436(2) 0.02370(7) Uani 1 1 d . . . . .
W1 W 0.33484(2) 0.41329(2) 0.28779(2) 0.02416(7) Uani 1 1 d . . . . .
Br1 Br -0.01142(8) 0.26236(2) 0.35667(7) 0.0457(2) Uani 1 1 d . . . . .
O1 O 0.0727(5) 0.46165(18) 0.2930(4) 0.0459(14) Uani 1 1 d . . . . .
O2 O 0.3625(7) 0.4122(2) 0.5068(4) 0.0538(16) Uani 1 1 d . . . . .
N1 N 0.4619(5) 0.47077(18) 0.2831(4) 0.0284(12) Uani 1 1 d . . . . .
N2 N 0.5621(5) 0.47035(17) 0.2317(4) 0.0273(11) Uani 1 1 d . . . . .
N3 N 0.3337(5) 0.41531(17) 0.1349(4) 0.0250(11) Uani 1 1 d . . . . .
N4 N 0.4447(5) 0.42638(17) 0.1008(4) 0.0246(11) Uani 1 1 d . . . . .
N5 N 0.5279(5) 0.38310(18) 0.2853(4) 0.0288(12) Uani 1 1 d . . . . .
N6 N 0.6115(5) 0.39628(17) 0.2268(4) 0.0261(11) Uani 1 1 d . . . . .
N7 N 0.2688(8) 0.2813(2) 0.1807(5) 0.0487(18) Uani 1 1 d . U . . .
N8 N -0.0074(5) 0.38218(19) 0.4494(4) 0.0325(13) Uani 1 1 d . . . . .
C1 C 0.2309(6) 0.36887(19) 0.3001(4) 0.0240(12) Uani 1 1 d . . . . .
C2 C 0.1689(6) 0.4444(2) 0.2878(5) 0.0313(14) Uani 1 1 d . . . . .
C3 C 0.3560(7) 0.4137(2) 0.4254(5) 0.0337(15) Uani 1 1 d . . . . .
C4 C 0.3810(7) 0.5173(2) 0.3974(5) 0.0364(16) Uani 1 1 d . . . . .
H4A H 0.413962 0.541168 0.432160 0.055 Uiso 1 1 calc R U . . .
H4B H 0.373317 0.495490 0.440217 0.055 Uiso 1 1 calc R U . . .
H4C H 0.295514 0.523035 0.360632 0.055 Uiso 1 1 calc R U . . .
C5 C 0.4753(6) 0.5053(2) 0.3334(5) 0.0295(14) Uani 1 1 d . . . . .
C6 C 0.5845(7) 0.5270(2) 0.3142(5) 0.0332(15) Uani 1 1 d . . . . .
H6 H 0.615408 0.551962 0.339538 0.040 Uiso 1 1 calc R U . . .
C7 C 0.6366(6) 0.5041(2) 0.2505(5) 0.0303(14) Uani 1 1 d . . . . .
C8 C 0.7571(7) 0.5125(2) 0.2061(6) 0.0391(17) Uani 1 1 d . . . . .
H8A H 0.801057 0.536511 0.233531 0.059 Uiso 1 1 calc R U . . .
H8B H 0.729922 0.516480 0.139716 0.059 Uiso 1 1 calc R U . . .
H8C H 0.816770 0.489772 0.216824 0.059 Uiso 1 1 calc R U . . .
C9 C 0.1056(7) 0.3920(2) 0.0720(5) 0.0347(16) Uani 1 1 d . . . . .
H9A H 0.112244 0.367034 0.107194 0.052 Uiso 1 1 calc R U . . .
H9B H 0.052654 0.387586 0.011202 0.052 Uiso 1 1 calc R U . . .
H9C H 0.064888 0.412437 0.104928 0.052 Uiso 1 1 calc R U . . .
C10 C 0.2399(7) 0.4056(2) 0.0610(5) 0.0310(14) Uani 1 1 d . . . . .
C11 C 0.2909(7) 0.4108(2) -0.0217(5) 0.0321(15) Uani 1 1 d . . . . .
H11 H 0.246705 0.406288 -0.082668 0.039 Uiso 1 1 calc R U . . .
C12 C 0.4200(7) 0.4241(2) 0.0051(5) 0.0318(15) Uani 1 1 d . . . . .
C13 C 0.5196(8) 0.4341(3) -0.0554(6) 0.047(2) Uani 1 1 d . . . . .
H13A H 0.482004 0.429172 -0.120003 0.071 Uiso 1 1 calc R U . . .
H13B H 0.596765 0.417372 -0.037737 0.071 Uiso 1 1 calc R U . . .
H13C H 0.544200 0.462240 -0.047290 0.071 Uiso 1 1 calc R U . . .
C14 C 0.5255(8) 0.3266(3) 0.3993(6) 0.046(2) Uani 1 1 d . . . . .
H14A H 0.434512 0.320646 0.373817 0.069 Uiso 1 1 calc R U . . .
H14B H 0.529713 0.342658 0.455215 0.069 Uiso 1 1 calc R U . . .
H14C H 0.573024 0.301589 0.414394 0.069 Uiso 1 1 calc R U . . .
C15 C 0.5856(7) 0.3493(2) 0.3295(5) 0.0348(15) Uani 1 1 d . . . . .
C16 C 0.7048(7) 0.3416(2) 0.2995(5) 0.0359(16) Uani 1 1 d . . . . .
H16 H 0.763713 0.320573 0.319160 0.043 Uiso 1 1 calc R U . . .
C17 C 0.7184(6) 0.3714(2) 0.2349(5) 0.0342(16) Uani 1 1 d . . . . .
C18 C 0.8308(7) 0.3796(3) 0.1835(6) 0.0438(19) Uani 1 1 d . . . . .
H18A H 0.877001 0.403754 0.208337 0.066 Uiso 1 1 calc R U . . .
H18B H 0.796565 0.383458 0.117852 0.066 Uiso 1 1 calc R U . . .
H18C H 0.890854 0.356973 0.191234 0.066 Uiso 1 1 calc R U . . .
C19 C 0.2109(7) 0.2939(2) 0.2343(5) 0.0338(15) Uani 1 1 d . . . . .
C20 C 0.3388(11) 0.2686(3) 0.1047(8) 0.070(2) Uani 1 1 d D U . . .
C24 C 0.0393(6) 0.3592(2) 0.4066(5) 0.0272(13) Uani 1 1 d . . . . .
C25 C -0.0678(7) 0.4118(2) 0.5051(5) 0.0352(16) Uani 1 1 d . . . . .
C26 C -0.1384(11) 0.3883(3) 0.5717(7) 0.059(3) Uani 1 1 d . . . . .
H26A H -0.181879 0.406906 0.607523 0.088 Uiso 1 1 calc R U . . .
H26B H -0.075024 0.372397 0.613578 0.088 Uiso 1 1 calc R U . . .
H26C H -0.203031 0.370516 0.536342 0.088 Uiso 1 1 calc R U . . .
C27 C 0.0424(9) 0.4383(3) 0.5572(8) 0.062(3) Uani 1 1 d . . . . .
H27A H 0.084025 0.452906 0.512724 0.093 Uiso 1 1 calc R U . . .
H27B H 0.106983 0.421435 0.595495 0.093 Uiso 1 1 calc R U . . .
H27C H 0.006036 0.457232 0.596461 0.093 Uiso 1 1 calc R U . . .
C28 C -0.1666(8) 0.4372(3) 0.4380(6) 0.0439(19) Uani 1 1 d . . . . .
H28A H -0.120840 0.451548 0.395458 0.066 Uiso 1 1 calc R U . . .
H28B H -0.209055 0.456337 0.473269 0.066 Uiso 1 1 calc R U . . .
H28C H -0.232282 0.419632 0.403040 0.066 Uiso 1 1 calc R U . . .
B1 B 0.5774(7) 0.4342(3) 0.1669(5) 0.0275(15) Uani 1 1 d . . . . .
H1 H 0.659481 0.440754 0.123868 0.033 Uiso 1 1 calc R U . . .
C21A C 0.4675(19) 0.2901(7) 0.1228(19) 0.080(3) Uani 0.529(14) 1 d D U P A 1
H21A H 0.531557 0.275154 0.095210 0.119 Uiso 0.529(14) 1 calc R U P A 1
H21B H 0.497489 0.292411 0.189330 0.119 Uiso 0.529(14) 1 calc R U P A 1
H21C H 0.457153 0.316829 0.095503 0.119 Uiso 0.529(14) 1 calc R U P A 1
C22A C 0.245(2) 0.2855(7) 0.0088(17) 0.080(3) Uani 0.529(14) 1 d . U P A 1
H22A H 0.216272 0.312580 0.019231 0.119 Uiso 0.529(14) 1 calc R U P A 1
H22B H 0.169716 0.268016 -0.007492 0.119 Uiso 0.529(14) 1 calc R U P A 1
H22C H 0.295532 0.285679 -0.041491 0.119 Uiso 0.529(14) 1 calc R U P A 1
C23A C 0.346(3) 0.2249(5) 0.100(2) 0.080(3) Uani 0.529(14) 1 d D U P A 1
H23A H 0.351719 0.216864 0.036823 0.119 Uiso 0.529(14) 1 calc R U P A 1
H23B H 0.267294 0.213303 0.117172 0.119 Uiso 0.529(14) 1 calc R U P A 1
H23C H 0.422413 0.215436 0.142126 0.119 Uiso 0.529(14) 1 calc R U P A 1
C21B C 0.407(3) 0.3048(6) 0.076(2) 0.079(3) Uani 0.471(14) 1 d D U P A 2
H21D H 0.345175 0.321346 0.034670 0.118 Uiso 0.471(14) 1 calc R U P A 2
H21E H 0.476885 0.296230 0.043023 0.118 Uiso 0.471(14) 1 calc R U P A 2
H21F H 0.444950 0.320238 0.130155 0.118 Uiso 0.471(14) 1 calc R U P A 2
C22B C 0.281(3) 0.2308(7) 0.069(2) 0.079(3) Uani 0.471(14) 1 d D U P A 2
H22D H 0.244282 0.233654 0.003550 0.118 Uiso 0.471(14) 1 calc R U P A 2
H22E H 0.211315 0.223384 0.102917 0.118 Uiso 0.471(14) 1 calc R U P A 2
H22F H 0.347354 0.209924 0.076972 0.118 Uiso 0.471(14) 1 calc R U P A 2
C23B C 0.487(2) 0.2500(8) 0.1672(19) 0.079(3) Uani 0.471(14) 1 d . U P A 2
H23D H 0.536587 0.237358 0.124679 0.118 Uiso 0.471(14) 1 calc R U P A 2
H23E H 0.468020 0.230284 0.212272 0.118 Uiso 0.471(14) 1 calc R U P A 2
H23F H 0.537043 0.271975 0.199376 0.118 Uiso 0.471(14) 1 calc R U P A 2
Cl1 Cl 0.2654(7) 0.31838(18) 0.5813(4) 0.0839(18) Uani 0.5 1 d . . P . .
Cl2 Cl 0.289(2) 0.3442(4) 0.7674(7) 0.242(9) Uani 0.5 1 d . . P . .
Cl3 Cl 0.5233(12) 0.3459(3) 0.6878(7) 0.145(4) Uani 0.5 1 d . . P . .
C29 C 0.357(3) 0.3202(8) 0.6902(15) 0.094(10) Uani 0.5 1 d . . P . .
H29 H 0.374023 0.292221 0.712149 0.113 Uiso 0.5 1 calc R U P . .
Cl4 Cl 0.4037(11) 0.2088(4) 0.3807(7) 0.150(4) Uani 0.5 1 d . . P . .
Cl5 Cl 0.1998(9) 0.1641(2) 0.4481(6) 0.115(3) Uani 0.5 1 d . . P . .
Cl6 Cl 0.3783(7) 0.21535(18) 0.5734(5) 0.089(2) Uani 0.5 1 d . . P . .
C30 C 0.310(3) 0.2094(7) 0.466(2) 0.099(10) Uani 0.5 1 d . . P . .
H30 H 0.250487 0.232847 0.451933 0.119 Uiso 0.5 1 calc R U P . .
C31 C 0.1563(14) 0.5551(4) 0.1673(9) 0.090(4) Uani 1 1 d . . . . .
H31A H 0.105399 0.579660 0.155050 0.135 Uiso 1 1 calc R U . . .
H31B H 0.247616 0.561854 0.189447 0.135 Uiso 1 1 calc R U . . .
H31C H 0.123008 0.539461 0.214307 0.135 Uiso 1 1 calc R U . . .
C32 C 0.1448(10) 0.5303(4) 0.0771(8) 0.066(3) Uani 1 1 d . . . . .
H32A H 0.162849 0.547838 0.026862 0.079 Uiso 1 1 calc R U . . .
H32B H 0.211751 0.509060 0.085958 0.079 Uiso 1 1 calc R U . . .
C33 C 0.0100(8) 0.5109(3) 0.0479(6) 0.049(2) Uani 1 1 d . . . . .
H33A H -0.057208 0.531895 0.045589 0.058 Uiso 1 1 calc R U . . .
H33B H -0.003956 0.491465 0.095665 0.058 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 2.5179(8) . ?
Pt1 C1 1.931(6) . ?
Pt1 C19 1.968(7) . ?
Pt1 C24 1.967(6) . ?
W1 N1 2.302(6) . ?
W1 N3 2.207(5) . ?
W1 N5 2.218(5) . ?
W1 C1 1.833(6) . ?
W1 C2 1.984(7) . ?
W1 C3 1.962(7) . ?
O1 C2 1.150(8) . ?
O2 C3 1.168(9) . ?
N1 N2 1.367(7) . ?
N1 C5 1.340(9) . ?
N2 C7 1.347(8) . ?
N2 B1 1.539(10) . ?
N3 N4 1.365(7) . ?
N3 C10 1.345(9) . ?
N4 C12 1.364(8) . ?
N4 B1 1.539(9) . ?
N5 N6 1.374(7) . ?
N5 C15 1.363(9) . ?
N6 C17 1.354(8) . ?
N6 B1 1.521(10) . ?
N7 C19 1.132(9) . ?
N7 C20 1.472(10) . ?
N8 C24 1.133(8) . ?
N8 C25 1.467(9) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.501(10) . ?
C5 C6 1.395(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.368(10) . ?
C7 C8 1.511(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 1.394(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(10) . ?
C12 C13 1.490(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 1.474(11) . ?
C15 C16 1.386(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(11) . ?
C17 C18 1.499(10) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 C21A 1.48(2) . ?
C20 C22A 1.64(3) . ?
C20 C23A 1.440(19) . ?
C20 C21B 1.48(2) . ?
C20 C22B 1.436(19) . ?
C20 C23B 1.73(3) . ?
C25 C26 1.513(11) . ?
C25 C27 1.517(11) . ?
C25 C28 1.522(11) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
B1 H1 1.1500 . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
Cl1 C29 1.68(2) . ?
Cl2 C29 1.62(2) . ?
Cl3 C29 1.91(3) . ?
C29 H29 0.9800 . ?
Cl4 C30 1.69(3) . ?
Cl5 C30 1.86(3) . ?
Cl6 C30 1.60(3) . ?
C30 H30 0.9800 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C32 1.526(17) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.512(13) . ?
C33 C33 1.540(19) 3_565 ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 Br1 177.68(18) . . ?
C1 Pt1 C19 85.1(3) . . ?
C1 Pt1 C24 88.3(3) . . ?
C19 Pt1 Br1 93.3(2) . . ?
C24 Pt1 Br1 93.41(19) . . ?
C24 Pt1 C19 172.8(3) . . ?
N3 W1 N1 81.4(2) . . ?
N3 W1 N5 81.2(2) . . ?
N5 W1 N1 81.8(2) . . ?
C1 W1 N1 175.7(2) . . ?
C1 W1 N3 102.6(2) . . ?
C1 W1 N5 100.3(2) . . ?
C1 W1 C2 84.3(3) . . ?
C1 W1 C3 82.6(3) . . ?
C2 W1 N1 93.7(2) . . ?
C2 W1 N3 97.4(2) . . ?
C2 W1 N5 175.4(2) . . ?
C3 W1 N1 93.5(3) . . ?
C3 W1 N3 173.7(2) . . ?
C3 W1 N5 94.5(3) . . ?
C3 W1 C2 86.5(3) . . ?
N2 N1 W1 119.3(4) . . ?
C5 N1 W1 133.1(5) . . ?
C5 N1 N2 106.7(5) . . ?
N1 N2 B1 120.3(5) . . ?
C7 N2 N1 109.5(5) . . ?
C7 N2 B1 130.2(5) . . ?
N4 N3 W1 120.7(4) . . ?
C10 N3 W1 131.8(4) . . ?
C10 N3 N4 107.5(5) . . ?
N3 N4 B1 121.3(5) . . ?
C12 N4 N3 109.4(5) . . ?
C12 N4 B1 128.8(5) . . ?
N6 N5 W1 121.4(4) . . ?
C15 N5 W1 132.2(5) . . ?
C15 N5 N6 106.2(5) . . ?
N5 N6 B1 120.1(5) . . ?
C17 N6 N5 109.7(6) . . ?
C17 N6 B1 130.2(6) . . ?
C19 N7 C20 173.9(10) . . ?
C24 N8 C25 179.8(9) . . ?
W1 C1 Pt1 175.0(4) . . ?
O1 C2 W1 176.1(7) . . ?
O2 C3 W1 175.8(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 122.8(6) . . ?
N1 C5 C6 109.7(6) . . ?
C6 C5 C4 127.6(6) . . ?
C5 C6 H6 127.1 . . ?
C7 C6 C5 105.7(6) . . ?
C7 C6 H6 127.1 . . ?
N2 C7 C6 108.4(6) . . ?
N2 C7 C8 122.7(6) . . ?
C6 C7 C8 128.9(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 122.3(6) . . ?
N3 C10 C11 109.2(6) . . ?
C11 C10 C9 128.5(6) . . ?
C10 C11 H11 126.8 . . ?
C12 C11 C10 106.4(6) . . ?
C12 C11 H11 126.8 . . ?
N4 C12 C11 107.5(6) . . ?
N4 C12 C13 123.8(6) . . ?
C11 C12 C13 128.7(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 122.3(6) . . ?
N5 C15 C16 109.6(6) . . ?
C16 C15 C14 128.1(7) . . ?
C15 C16 H16 126.8 . . ?
C17 C16 C15 106.3(6) . . ?
C17 C16 H16 126.8 . . ?
N6 C17 C16 108.2(6) . . ?
N6 C17 C18 121.8(7) . . ?
C16 C17 C18 129.9(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N7 C19 Pt1 171.7(7) . . ?
N7 C20 C21A 105.5(11) . . ?
N7 C20 C22A 104.3(10) . . ?
N7 C20 C21B 107.6(11) . . ?
N7 C20 C23B 101.9(11) . . ?
C21A C20 C22A 111.0(16) . . ?
C23A C20 N7 110.7(12) . . ?
C23A C20 C21A 115.9(17) . . ?
C23A C20 C22A 108.8(17) . . ?
C21B C20 C23B 91.0(16) . . ?
C22B C20 N7 106.7(12) . . ?
C22B C20 C21B 141.5(18) . . ?
C22B C20 C23B 98.7(17) . . ?
N8 C24 Pt1 174.8(6) . . ?
N8 C25 C26 107.6(6) . . ?
N8 C25 C27 107.7(6) . . ?
N8 C25 C28 108.1(6) . . ?
C26 C25 C27 112.0(8) . . ?
C26 C25 C28 110.3(7) . . ?
C27 C25 C28 110.9(7) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 B1 N4 109.5(5) . . ?
N2 B1 H1 110.1 . . ?
N4 B1 H1 110.1 . . ?
N6 B1 N2 108.9(5) . . ?
N6 B1 N4 107.9(6) . . ?
N6 B1 H1 110.1 . . ?
C20 C21A H21A 109.5 . . ?
C20 C21A H21B 109.5 . . ?
C20 C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20 C22A H22A 109.5 . . ?
C20 C22A H22B 109.5 . . ?
C20 C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C20 C23A H23A 109.5 . . ?
C20 C23A H23B 109.5 . . ?
C20 C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C20 C21B H21D 109.5 . . ?
C20 C21B H21E 109.5 . . ?
C20 C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20 C22B H22D 109.5 . . ?
C20 C22B H22E 109.5 . . ?
C20 C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C20 C23B H23D 109.5 . . ?
C20 C23B H23E 109.5 . . ?
C20 C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
Cl1 C29 Cl3 110.6(14) . . ?
Cl1 C29 H29 108.0 . . ?
Cl2 C29 Cl1 115.3(16) . . ?
Cl2 C29 Cl3 106.8(18) . . ?
Cl2 C29 H29 108.0 . . ?
Cl3 C29 H29 108.0 . . ?
Cl4 C30 Cl5 107.1(18) . . ?
Cl4 C30 H30 105.2 . . ?
Cl5 C30 H30 105.2 . . ?
Cl6 C30 Cl4 120.0(19) . . ?
Cl6 C30 Cl5 112.9(13) . . ?
Cl6 C30 H30 105.2 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 C31 113.2(9) . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C32 C33 C33 114.8(9) . 3_565 ?
C32 C33 H33A 108.6 . . ?
C32 C33 H33B 108.6 . . ?
C33 C33 H33A 108.6 3_565 . ?
C33 C33 H33B 108.6 3_565 . ?
H33A C33 H33B 107.6 . . ?

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
W1 N1 N2 C7 -170.1(4) . . . . ?
W1 N1 N2 B1 8.4(8) . . . . ?
W1 N1 C5 C4 -13.0(10) . . . . ?
W1 N1 C5 C6 168.5(5) . . . . ?
W1 N3 N4 C12 178.2(4) . . . . ?
W1 N3 N4 B1 5.4(8) . . . . ?
W1 N3 C10 C9 2.8(10) . . . . ?
W1 N3 C10 C11 -177.6(5) . . . . ?
W1 N5 N6 C17 -176.5(4) . . . . ?
W1 N5 N6 B1 4.5(8) . . . . ?
W1 N5 C15 C14 -5.1(11) . . . . ?
W1 N5 C15 C16 176.1(5) . . . . ?
N1 N2 C7 C6 -0.4(8) . . . . ?
N1 N2 C7 C8 178.9(6) . . . . ?
N1 N2 B1 N4 52.7(8) . . . . ?
N1 N2 B1 N6 -65.1(7) . . . . ?
N1 C5 C6 C7 -0.2(8) . . . . ?
N2 N1 C5 C4 178.4(6) . . . . ?
N2 N1 C5 C6 -0.1(8) . . . . ?
N3 N4 C12 C11 -0.7(8) . . . . ?
N3 N4 C12 C13 180.0(7) . . . . ?
N3 N4 B1 N2 -62.9(8) . . . . ?
N3 N4 B1 N6 55.5(7) . . . . ?
N3 C10 C11 C12 0.2(8) . . . . ?
N4 N3 C10 C9 179.9(6) . . . . ?
N4 N3 C10 C11 -0.6(8) . . . . ?
N5 N6 C17 C16 0.0(8) . . . . ?
N5 N6 C17 C18 -176.4(6) . . . . ?
N5 N6 B1 N2 58.0(7) . . . . ?
N5 N6 B1 N4 -60.8(7) . . . . ?
N5 C15 C16 C17 -0.5(9) . . . . ?
N6 N5 C15 C14 179.3(7) . . . . ?
N6 N5 C15 C16 0.5(8) . . . . ?
C4 C5 C6 C7 -178.6(7) . . . . ?
C5 N1 N2 C7 0.3(7) . . . . ?
C5 N1 N2 B1 178.9(6) . . . . ?
C5 C6 C7 N2 0.4(8) . . . . ?
C5 C6 C7 C8 -178.9(7) . . . . ?
C7 N2 B1 N4 -129.0(7) . . . . ?
C7 N2 B1 N6 113.1(7) . . . . ?
C9 C10 C11 C12 179.7(7) . . . . ?
C10 N3 N4 C12 0.8(7) . . . . ?
C10 N3 N4 B1 -172.0(6) . . . . ?
C10 C11 C12 N4 0.3(8) . . . . ?
C10 C11 C12 C13 179.6(8) . . . . ?
C12 N4 B1 N2 125.8(7) . . . . ?
C12 N4 B1 N6 -115.8(7) . . . . ?
C14 C15 C16 C17 -179.2(8) . . . . ?
C15 N5 N6 C17 -0.3(7) . . . . ?
C15 N5 N6 B1 -179.4(6) . . . . ?
C15 C16 C17 N6 0.3(8) . . . . ?
C15 C16 C17 C18 176.4(8) . . . . ?
C17 N6 B1 N2 -120.8(7) . . . . ?
C17 N6 B1 N4 120.4(7) . . . . ?
B1 N2 C7 C6 -178.8(7) . . . . ?
B1 N2 C7 C8 0.5(11) . . . . ?
B1 N4 C12 C11 171.4(7) . . . . ?
B1 N4 C12 C13 -7.9(12) . . . . ?
B1 N6 C17 C16 178.9(7) . . . . ?
B1 N6 C17 C18 2.5(11) . . . . ?
C31 C32 C33 C33 174.3(10) . . . 3_565 ?


_ins_header                      
;
TITL LB023_ADJbeamstop_faces in P2/n 
REM P2/n (#13 in standard setting)
CELL 0.71073  10.237729  32.867986  14.448210  90.0000 100.0196  90.0000
ZERR    5.00   0.000168   0.000587   0.000280   0.0000   0.0017   0.0000
LATT  1
SYMM -x+1/2, y,-z+1/2 
SFAC C H B N O Cl Br W Pt
UNIT 160.00 240.00 5.00 40.00 10.00 15.00 5.00 5.00 5.00
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 1.356
_oxdiff_exptl_absorpt_empirical_full_min 0.851



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

data_lb045_faces
_audit_block_doi                 10.5517/ccdc.csd.cc27zl2x
_database_code_depnum_ccdc_archive 'CCDC 2084969'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D1CC03310G 2021
loop_
_audit_author_name
_audit_author_address
'Liam K. Burt'
;Australian National University (ANU)
Australia
;
_audit_update_record             
;
2021-05-21 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;

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

_audit_creation_date             2021-02-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H46 B Br N7 O2 P Pt W, C H2 Cl2'
_chemical_formula_sum            'C46 H48 B Br Cl2 N7 O2 P Pt W'
_chemical_formula_weight         1302.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         BBrC46Cl2N7O2PPtW
_chemical_oxdiff_usercomment     'Vap diff, dcm/nHex, 5 degC o/n'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4191(2)
_cell_length_b                   15.8501(4)
_cell_length_c                   16.1962(4)
_cell_angle_alpha                88.182(2)
_cell_angle_beta                 77.516(2)
_cell_angle_gamma                82.340(2)
_cell_volume                     2339.74(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14464
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.7000
_cell_measurement_theta_min      4.8280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.727
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.238
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1260
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 9 -5 0.0148
4 1 -6 0.0653
-4 1 6 0.0503
0 -9 4 0.0250
0 7 7 0.0236
0 -7 -7 0.0302
6 1 1 0.1041
-1 0 10 0.0118
0 -2 10 0.0140
0 1 -10 0.0256
-5 -4 2 0.0523

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

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

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00 104.00   1.00    2.19    --   37.19  57.00 -30.00   84
  2  ω     18.00 106.00   1.00    2.19    --   37.19  38.00-150.00   88
  3  ω    -32.00  56.00   1.00    2.19    --   37.19 -38.00-150.00   88
  4  ω     27.00  91.00   1.00    2.19    --   37.19-125.00-120.00   64
  5  ω     17.00 104.00   1.00    2.19    --   37.19  65.00  40.90   87
  6  ω      4.00  30.00   1.00    2.19    --   37.19  88.00 140.83   26
  7  ω     27.00  91.00   1.00    2.19    --   37.19-125.00  60.00   64
  8  ω     18.00 106.00   1.00    2.19    --   37.19  38.00 150.00   88
  9  ω     42.00 130.00   1.00   11.00    --  111.00 -38.00 120.00   88
 10  ω     42.00 130.00   1.00   11.00    --  111.00 -38.00 -30.00   88
 11  ω     43.00 128.00   1.00   11.00    --  111.00 -50.00 -60.00   85
 12  ω     43.00 138.00   1.00   11.00    --  111.00 -77.00   0.00   95
 13  ω     41.00 109.00   1.00   11.00    --  111.00-111.00  90.00   68
 14  ω     61.00 146.00   1.00   11.00    --  111.00 178.00  90.00   85
 15  ω     41.00 109.00   1.00   11.00    --  111.00-111.00-180.00   68
 16  ω     41.00 136.00   1.00   11.00    --  111.00 -25.00  30.00   95
 17  ω     41.00 109.00   1.00   11.00    --  111.00-111.00 -30.00   68
 18  ω     94.00 178.00   1.00   11.00    --  111.00  50.00 -90.00   84
 19  ω    103.00 178.00   1.00   11.00    --  111.00  77.00  90.00   75
 20  ω     43.00 138.00   1.00   11.00    --  111.00 -77.00-180.00   95
 21  ω     42.00 178.00   1.00   11.00    --  111.00   0.00  60.00  136
 22  ω    -32.00  56.00   1.00    2.19    --   37.19 -38.00 120.00   88
 23  ω    -32.00  56.00   1.00    2.19    --   37.19 -38.00  30.00   88
 24  ω     10.00  42.00   1.00    2.19    --   37.19  77.00 -62.33   32
 25  ω    -30.00  54.00   1.00    2.19    --   37.19 -57.00 -60.00   84
 26  ω      4.00  30.00   1.00    2.19    --   37.19  88.00-126.67   26
 27  ω      4.00  30.00   1.00    2.19    --   37.19  88.00 -86.54   26
 28  ω     65.00 178.00   1.00   11.00    --  111.00  12.00-150.00  113
 29  ω     92.00 178.00   1.00   11.00    --  111.00  38.00  30.00   86
 30  ω     92.00 178.00   1.00   11.00    --  111.00  38.00   0.00   86
 31  ω     86.00 178.00   1.00   11.00    --  111.00  25.00 -30.00   92
 32  ω     92.00 178.00   1.00   11.00    --  111.00  38.00  60.00   86
 33  ω     92.00 178.00   1.00   11.00    --  111.00  38.00-120.00   86
 34  ω     92.00 178.00   1.00   11.00    --  111.00  38.00-150.00   86
 35  ω     91.00 178.00   1.00   11.00    --  111.00  64.00  60.00   87
 36  ω     94.00 178.00   1.00   11.00    --  111.00  50.00 120.00   84
 37  ω     91.00 178.00   1.00   11.00    --  111.00  64.00-120.00   87
 38  ω     92.00 178.00   1.00   11.00    --  111.00  38.00-180.00   86
 39  ω     86.00 178.00   1.00   11.00    --  111.00  25.00 120.00   92
 40  ω     18.00 106.00   1.00    2.19    --   37.19  38.00 -60.00   88
 41  ω      4.00  30.00   1.00    2.19    --   37.19  89.00  69.07   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0847213000
_diffrn_orient_matrix_UB_12      -0.0060618000
_diffrn_orient_matrix_UB_13      -0.0705511000
_diffrn_orient_matrix_UB_21      0.0541384000
_diffrn_orient_matrix_UB_22      0.0825948000
_diffrn_orient_matrix_UB_23      -0.0399021000
_diffrn_orient_matrix_UB_31      0.1357672000
_diffrn_orient_matrix_UB_32      -0.0525291000
_diffrn_orient_matrix_UB_33      -0.0540505000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7651
_reflns_number_total             8849
_reflns_odcompleteness_completeness 99.02
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.457
_refine_diff_density_min         -2.086
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         8849
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0698P)²+3.2684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1116
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 Pt1, W1, C1
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
Pt1 \\sim W1 \\sim C1: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(C1) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4.a Secondary CH2 refined with riding coordinates:
 C60(H60A,H60B)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C12(H12), C17(H17), C23(H23), C24(H24), C25(H25), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45),
  C51(H51), C52(H52), C53(H53), C54(H54), C55(H55)
4.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C15(H15A,H15B,H15C),
 C017(H01A,H01B,H01C), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C27(H27A,H27B,
 H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.53244(2) 0.73621(2) 0.15361(2) 0.02148(8) Uani 1 1 d . U . . .
W1 W 0.24776(3) 0.80611(2) 0.34869(2) 0.01923(9) Uani 1 1 d . U . . .
Br1 Br 0.68241(8) 0.69534(5) 0.00822(4) 0.03926(17) Uani 1 1 d . . . . .
P1 P 0.66189(16) 0.62758(9) 0.21588(9) 0.0230(3) Uani 1 1 d . . . . .
O1 O 0.0545(6) 0.8127(3) 0.2138(3) 0.0414(12) Uani 1 1 d . . . . .
O2 O 0.3341(6) 0.9804(3) 0.2729(3) 0.0381(11) Uani 1 1 d . . . . .
N1 N 0.3742(6) 0.8836(3) 0.0592(3) 0.0273(10) Uani 1 1 d . . . . .
N2 N 0.0439(5) 0.8640(3) 0.4468(3) 0.0221(9) Uani 1 1 d . . . . .
N3 N 0.0168(5) 0.8271(3) 0.5247(3) 0.0228(9) Uani 1 1 d . . . . .
N4 N 0.3494(5) 0.8189(3) 0.4587(3) 0.0229(9) Uani 1 1 d . . . . .
N5 N 0.2768(5) 0.8018(3) 0.5396(3) 0.0223(9) Uani 1 1 d . . . . .
N6 N 0.1843(5) 0.6863(3) 0.4147(3) 0.0218(9) Uani 1 1 d . . . . .
N7 N 0.1546(5) 0.6816(3) 0.5008(3) 0.0216(9) Uani 1 1 d . . . . .
C1 C 0.3995(5) 0.7673(3) 0.2606(3) 0.0179(9) Uani 1 1 d . U . . .
C2 C 0.4273(6) 0.8303(4) 0.0963(3) 0.0254(11) Uani 1 1 d . . . . .
C3 C 0.2981(7) 0.9175(4) 0.3021(4) 0.0259(11) Uani 1 1 d . . . . .
C4 C 0.1244(7) 0.8084(4) 0.2641(4) 0.0271(12) Uani 1 1 d . . . . .
C5 C -0.0750(6) 0.9794(4) 0.3668(4) 0.0255(11) Uani 1 1 d . . . . .
H5A H 0.020676 0.994126 0.341886 0.038 Uiso 1 1 calc GR . . . .
H5B H -0.141440 1.030378 0.383135 0.038 Uiso 1 1 calc GR . . . .
H5C H -0.109367 0.948779 0.326470 0.038 Uiso 1 1 calc GR . . . .
C6 C -0.0667(6) 0.9246(3) 0.4435(3) 0.0220(11) Uani 1 1 d . . . . .
C7 C -0.1685(6) 0.9273(4) 0.5202(4) 0.0259(11) Uani 1 1 d . . . . .
H7 H -0.255314 0.964270 0.534633 0.031 Uiso 1 1 calc R . . . .
C8 C -0.1148(6) 0.8644(4) 0.5706(4) 0.0252(11) Uani 1 1 d . . . . .
C9 C -0.1796(7) 0.8371(4) 0.6586(4) 0.0327(13) Uani 1 1 d . . . . .
H9A H -0.126099 0.855933 0.697211 0.049 Uiso 1 1 calc GR . . . .
H9B H -0.173678 0.776190 0.660847 0.049 Uiso 1 1 calc GR . . . .
H9C H -0.280376 0.861764 0.674094 0.049 Uiso 1 1 calc GR . . . .
C10 C 0.5748(7) 0.8807(4) 0.3901(4) 0.0325(13) Uani 1 1 d . . . . .
H10A H 0.550764 0.940014 0.378296 0.049 Uiso 1 1 calc GR . . . .
H10B H 0.571727 0.847546 0.342123 0.049 Uiso 1 1 calc GR . . . .
H10C H 0.671516 0.871083 0.401581 0.049 Uiso 1 1 calc GR . . . .
C11 C 0.4667(6) 0.8551(3) 0.4653(4) 0.0229(11) Uani 1 1 d . . . . .
C12 C 0.4706(7) 0.8619(4) 0.5510(4) 0.0286(12) Uani 1 1 d . . . . .
H12 H 0.540642 0.884505 0.573134 0.034 Uiso 1 1 calc R . . . .
C13 C 0.3479(7) 0.8277(4) 0.5960(4) 0.0244(11) Uani 1 1 d . . . . .
C15 C 0.2073(7) 0.5885(4) 0.2931(4) 0.0303(12) Uani 1 1 d . . . . .
H15A H 0.245559 0.529598 0.283405 0.045 Uiso 1 1 calc GR . . . .
H15B H 0.275665 0.623466 0.261220 0.045 Uiso 1 1 calc GR . . . .
H15C H 0.115527 0.600116 0.275669 0.045 Uiso 1 1 calc GR . . . .
C16 C 0.1844(6) 0.6076(4) 0.3847(4) 0.0245(11) Uani 1 1 d . . . . .
C17 C 0.1549(7) 0.5522(4) 0.4537(4) 0.0277(12) Uani 1 1 d . . . . .
H17 H 0.149281 0.494183 0.451293 0.033 Uiso 1 1 calc R . . . .
C017 C 0.2965(8) 0.8207(4) 0.6894(4) 0.0322(13) Uani 1 1 d . . . . .
H01A H 0.371688 0.833559 0.716870 0.048 Uiso 1 1 calc GR . . . .
H01B H 0.275060 0.763905 0.703831 0.048 Uiso 1 1 calc GR . . . .
H01C H 0.209488 0.860300 0.707679 0.048 Uiso 1 1 calc GR . . . .
C18 C 0.1357(7) 0.6003(4) 0.5258(4) 0.0272(12) Uani 1 1 d . . . . .
C19 C 0.0957(8) 0.5748(4) 0.6177(4) 0.0348(14) Uani 1 1 d . . . . .
H19A H -0.003655 0.598281 0.641287 0.052 Uiso 1 1 calc GR . . . .
H19B H 0.160318 0.596017 0.648104 0.052 Uiso 1 1 calc GR . . . .
H19C H 0.104898 0.513838 0.622101 0.052 Uiso 1 1 calc GR . . . .
C20 C 0.3263(7) 0.9441(4) 0.0025(4) 0.0294(13) Uani 1 1 d . . . . .
C21 C 0.4027(8) 0.9405(4) -0.0816(4) 0.0340(14) Uani 1 1 d . . . . .
C22 C 0.5314(9) 0.8741(5) -0.1112(5) 0.0445(17) Uani 1 1 d . . . . .
H22A H 0.608511 0.881708 -0.083002 0.067 Uiso 1 1 calc GR . . . .
H22B H 0.565783 0.879424 -0.171161 0.067 Uiso 1 1 calc GR . . . .
H22C H 0.502187 0.818542 -0.098337 0.067 Uiso 1 1 calc GR . . . .
C23 C 0.3535(9) 1.0008(5) -0.1370(4) 0.0403(16) Uani 1 1 d . . . . .
H23 H 0.401081 0.999945 -0.193672 0.048 Uiso 1 1 calc R . . . .
C24 C 0.2347(9) 1.0623(5) -0.1089(5) 0.0449(17) Uani 1 1 d . . . . .
H24 H 0.204334 1.102996 -0.146254 0.054 Uiso 1 1 calc R . . . .
C25 C 0.1616(10) 1.0629(5) -0.0251(5) 0.0479(18) Uani 1 1 d . . . . .
H25 H 0.080691 1.103537 -0.007208 0.057 Uiso 1 1 calc R . . . .
C26 C 0.2057(8) 1.0042(4) 0.0336(4) 0.0346(14) Uani 1 1 d . . . . .
C27 C 0.1264(10) 1.0071(5) 0.1245(5) 0.0512(19) Uani 1 1 d . . . . .
H27A H 0.080266 0.956460 0.138120 0.077 Uiso 1 1 calc GR . . . .
H27B H 0.053240 1.056094 0.133600 0.077 Uiso 1 1 calc GR . . . .
H27C H 0.195041 1.010481 0.159924 0.077 Uiso 1 1 calc GR . . . .
C30 C 0.5877(7) 0.5271(4) 0.2116(4) 0.0288(12) Uani 1 1 d . . . . .
C31 C 0.5753(8) 0.4676(4) 0.2775(4) 0.0357(14) Uani 1 1 d . . . . .
H31 H 0.604569 0.478504 0.326981 0.043 Uiso 1 1 calc R . . . .
C32 C 0.5197(9) 0.3925(4) 0.2693(5) 0.0433(16) Uani 1 1 d . . . . .
H32 H 0.510856 0.353204 0.313435 0.052 Uiso 1 1 calc R . . . .
C33 C 0.4770(10) 0.3757(5) 0.1950(6) 0.0500(19) Uani 1 1 d . . . . .
H33 H 0.438651 0.325465 0.189688 0.060 Uiso 1 1 calc R . . . .
C34 C 0.4917(9) 0.4340(5) 0.1290(5) 0.0469(18) Uani 1 1 d . . . . .
H34 H 0.465642 0.422168 0.078830 0.056 Uiso 1 1 calc R . . . .
C35 C 0.5452(8) 0.5100(5) 0.1377(4) 0.0375(15) Uani 1 1 d . . . . .
H35 H 0.552493 0.549524 0.093766 0.045 Uiso 1 1 calc R . . . .
C40 C 0.8535(6) 0.6037(4) 0.1619(4) 0.0275(12) Uani 1 1 d . . . . .
C41 C 0.9230(7) 0.5201(4) 0.1512(5) 0.0365(14) Uani 1 1 d . . . . .
H41 H 0.870696 0.474965 0.170648 0.044 Uiso 1 1 calc R . . . .
C42 C 1.0694(9) 0.5042(5) 0.1119(5) 0.0484(18) Uani 1 1 d . . . . .
H42 H 1.114550 0.448379 0.103589 0.058 Uiso 1 1 calc R . . . .
C43 C 1.1493(8) 0.5706(5) 0.0847(4) 0.0427(16) Uani 1 1 d . . . . .
H43 H 1.247528 0.559593 0.057795 0.051 Uiso 1 1 calc R . . . .
C44 C 1.0824(8) 0.6537(5) 0.0978(4) 0.0384(15) Uani 1 1 d . . . . .
H44 H 1.136636 0.698621 0.081630 0.046 Uiso 1 1 calc R . . . .
C45 C 0.9351(7) 0.6699(4) 0.1349(4) 0.0298(12) Uani 1 1 d . . . . .
H45 H 0.890041 0.725821 0.141810 0.036 Uiso 1 1 calc R . . . .
C50 C 0.6718(7) 0.6425(3) 0.3258(3) 0.0240(11) Uani 1 1 d . . . . .
C51 C 0.5543(7) 0.6293(4) 0.3914(4) 0.0296(12) Uani 1 1 d . . . . .
H51 H 0.470169 0.612452 0.379321 0.036 Uiso 1 1 calc R . . . .
C52 C 0.5618(7) 0.6413(4) 0.4751(4) 0.0333(13) Uani 1 1 d . . . . .
H52 H 0.483816 0.630955 0.518653 0.040 Uiso 1 1 calc R . . . .
C53 C 0.6863(7) 0.6688(4) 0.4938(4) 0.0322(13) Uani 1 1 d . . . . .
H53 H 0.692031 0.676520 0.549612 0.039 Uiso 1 1 calc R . . . .
C54 C 0.8000(7) 0.6842(4) 0.4286(4) 0.0338(13) Uani 1 1 d . . . . .
H54 H 0.882131 0.703639 0.440808 0.041 Uiso 1 1 calc R . . . .
C55 C 0.7951(7) 0.6715(4) 0.3446(4) 0.0286(12) Uani 1 1 d . . . . .
H55 H 0.873314 0.682161 0.301337 0.034 Uiso 1 1 calc R . . . .
B1 B 0.1310(7) 0.7626(4) 0.5548(4) 0.0235(12) Uani 1 1 d . . . . .
H1 H 0.105(7) 0.753(4) 0.624(4) 0.015(14) Uiso 1 1 d . . . . .
Cl1 Cl 0.1762(2) 0.78863(13) -0.08902(12) 0.0503(4) Uani 1 1 d . . . . .
Cl2 Cl -0.0057(3) 0.71742(16) -0.18678(12) 0.0632(6) Uani 1 1 d . . . . .
C60 C 0.0642(13) 0.7105(7) -0.0948(6) 0.069(3) Uani 1 1 d . . . . .
H60A H -0.016856 0.715538 -0.046034 0.083 Uiso 1 1 calc R . . . .
H60B H 0.120346 0.654820 -0.092448 0.083 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Br1 2.5248(7) . ?
Pt1 P1 2.3087(15) . ?
Pt1 C1 1.940(5) . ?
Pt1 C2 1.996(6) . ?
W1 N2 2.315(5) . ?
W1 N4 2.223(5) . ?
W1 N6 2.237(4) . ?
W1 C1 1.844(5) . ?
W1 C3 1.974(6) . ?
W1 C4 1.975(6) . ?
P1 C30 1.832(6) . ?
P1 C40 1.823(6) . ?
P1 C50 1.827(5) . ?
O1 C4 1.148(8) . ?
O2 C3 1.150(8) . ?
N1 C2 1.143(8) . ?
N1 C20 1.406(8) . ?
N2 N3 1.361(6) . ?
N2 C6 1.328(8) . ?
N3 C8 1.368(8) . ?
N3 B1 1.531(8) . ?
N4 N5 1.377(6) . ?
N4 C11 1.337(7) . ?
N5 C13 1.347(7) . ?
N5 B1 1.550(7) . ?
N6 N7 1.363(7) . ?
N6 C16 1.352(7) . ?
N7 C18 1.362(7) . ?
N7 B1 1.541(8) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C6 1.503(7) . ?
C6 C7 1.393(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(9) . ?
C8 C9 1.498(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C11 1.493(8) . ?
C11 C12 1.405(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(8) . ?
C13 C017 1.490(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C16 1.487(8) . ?
C16 C17 1.403(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(9) . ?
C017 H01A 0.9600 . ?
C017 H01B 0.9600 . ?
C017 H01C 0.9600 . ?
C18 C19 1.510(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.395(9) . ?
C20 C26 1.395(10) . ?
C21 C22 1.499(11) . ?
C21 C23 1.393(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.388(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(12) . ?
C25 H25 0.9300 . ?
C25 C26 1.398(10) . ?
C26 C27 1.499(10) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C30 C31 1.398(9) . ?
C30 C35 1.387(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.392(12) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(12) . ?
C34 H34 0.9300 . ?
C34 C35 1.388(9) . ?
C35 H35 0.9300 . ?
C40 C41 1.396(10) . ?
C40 C45 1.387(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.382(10) . ?
C42 H42 0.9300 . ?
C42 C43 1.380(12) . ?
C43 H43 0.9300 . ?
C43 C44 1.383(11) . ?
C44 H44 0.9300 . ?
C44 C45 1.380(10) . ?
C45 H45 0.9300 . ?
C50 C51 1.391(9) . ?
C50 C55 1.400(8) . ?
C51 H51 0.9300 . ?
C51 C52 1.392(9) . ?
C52 H52 0.9300 . ?
C52 C53 1.398(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.374(10) . ?
C54 H54 0.9300 . ?
C54 C55 1.393(9) . ?
C55 H55 0.9300 . ?
B1 H1 1.11(6) . ?
Cl1 C60 1.747(8) . ?
Cl2 C60 1.749(8) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pt1 Br1 91.69(4) . . ?
C1 Pt1 Br1 174.13(15) . . ?
C1 Pt1 P1 91.98(15) . . ?
C1 Pt1 C2 90.0(2) . . ?
C2 Pt1 Br1 86.41(17) . . ?
C2 Pt1 P1 177.82(17) . . ?
N4 W1 N2 79.98(17) . . ?
N4 W1 N6 83.29(16) . . ?
N6 W1 N2 81.10(17) . . ?
C1 W1 N2 172.90(19) . . ?
C1 W1 N4 106.0(2) . . ?
C1 W1 N6 103.22(19) . . ?
C1 W1 C3 81.8(2) . . ?
C1 W1 C4 84.7(2) . . ?
C3 W1 N2 94.3(2) . . ?
C3 W1 N4 92.3(2) . . ?
C3 W1 N6 174.1(2) . . ?
C3 W1 C4 86.3(2) . . ?
C4 W1 N2 89.2(2) . . ?
C4 W1 N4 168.9(2) . . ?
C4 W1 N6 97.24(19) . . ?
C30 P1 Pt1 110.8(2) . . ?
C40 P1 Pt1 113.8(2) . . ?
C40 P1 C30 103.8(3) . . ?
C40 P1 C50 103.5(3) . . ?
C50 P1 Pt1 117.06(19) . . ?
C50 P1 C30 106.8(3) . . ?
C2 N1 C20 170.8(6) . . ?
N3 N2 W1 117.9(4) . . ?
C6 N2 W1 134.0(4) . . ?
C6 N2 N3 107.9(5) . . ?
N2 N3 C8 109.3(5) . . ?
N2 N3 B1 122.1(5) . . ?
C8 N3 B1 128.2(5) . . ?
N5 N4 W1 120.9(3) . . ?
C11 N4 W1 131.0(4) . . ?
C11 N4 N5 107.1(4) . . ?
N4 N5 B1 120.5(4) . . ?
C13 N5 N4 109.9(5) . . ?
C13 N5 B1 129.6(5) . . ?
N7 N6 W1 120.4(3) . . ?
C16 N6 W1 131.3(4) . . ?
C16 N6 N7 107.8(4) . . ?
N6 N7 B1 120.8(4) . . ?
C18 N7 N6 109.7(5) . . ?
C18 N7 B1 129.2(5) . . ?
W1 C1 Pt1 168.4(3) . . ?
N1 C2 Pt1 175.8(5) . . ?
O2 C3 W1 176.6(6) . . ?
O1 C4 W1 177.4(5) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
N2 C6 C5 123.2(5) . . ?
N2 C6 C7 109.4(5) . . ?
C7 C6 C5 127.4(6) . . ?
C6 C7 H7 126.8 . . ?
C8 C7 C6 106.5(5) . . ?
C8 C7 H7 126.8 . . ?
N3 C8 C7 106.9(5) . . ?
N3 C8 C9 123.1(6) . . ?
C7 C8 C9 130.0(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
N4 C11 C10 122.7(5) . . ?
N4 C11 C12 109.5(5) . . ?
C12 C11 C10 127.7(5) . . ?
C11 C12 H12 127.2 . . ?
C13 C12 C11 105.7(5) . . ?
C13 C12 H12 127.2 . . ?
N5 C13 C12 107.7(5) . . ?
N5 C13 C017 123.8(5) . . ?
C12 C13 C017 128.5(5) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
N6 C16 C15 123.3(5) . . ?
N6 C16 C17 108.4(5) . . ?
C17 C16 C15 128.3(5) . . ?
C16 C17 H17 126.6 . . ?
C18 C17 C16 106.8(5) . . ?
C18 C17 H17 126.6 . . ?
C13 C017 H01A 109.5 . . ?
C13 C017 H01B 109.5 . . ?
C13 C017 H01C 109.5 . . ?
H01A C017 H01B 109.5 . . ?
H01A C017 H01C 109.5 . . ?
H01B C017 H01C 109.5 . . ?
N7 C18 C17 107.4(5) . . ?
N7 C18 C19 122.6(5) . . ?
C17 C18 C19 129.9(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N1 118.0(6) . . ?
C21 C20 C26 124.0(6) . . ?
C26 C20 N1 118.1(6) . . ?
C20 C21 C22 121.3(6) . . ?
C23 C21 C20 117.2(7) . . ?
C23 C21 C22 121.5(7) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23 119.5 . . ?
C24 C23 C21 121.0(7) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(7) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 121.9(8) . . ?
C26 C25 H25 119.0 . . ?
C20 C26 C25 116.2(7) . . ?
C20 C26 C27 122.9(6) . . ?
C25 C26 C27 121.0(7) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C30 P1 123.4(5) . . ?
C35 C30 P1 117.0(5) . . ?
C35 C30 C31 119.6(6) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.1(6) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(7) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(6) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.3(7) . . ?
C35 C34 H34 119.9 . . ?
C30 C35 C34 120.1(7) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C41 C40 P1 121.5(5) . . ?
C45 C40 P1 119.5(5) . . ?
C45 C40 C41 118.8(6) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.1(7) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.5(8) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.7(7) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0(6) . . ?
C45 C44 H44 120.0 . . ?
C40 C45 H45 119.6 . . ?
C44 C45 C40 120.8(6) . . ?
C44 C45 H45 119.6 . . ?
C51 C50 P1 120.6(4) . . ?
C51 C50 C55 119.2(5) . . ?
C55 C50 P1 120.1(4) . . ?
C50 C51 H51 119.8 . . ?
C50 C51 C52 120.5(6) . . ?
C52 C51 H51 119.8 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.2(6) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 120.5 . . ?
C54 C53 C52 119.1(6) . . ?
C54 C53 H53 120.5 . . ?
C53 C54 H54 119.3 . . ?
C53 C54 C55 121.5(6) . . ?
C55 C54 H54 119.3 . . ?
C50 C55 H55 120.2 . . ?
C54 C55 C50 119.6(6) . . ?
C54 C55 H55 120.2 . . ?
N3 B1 N5 107.9(4) . . ?
N3 B1 N7 108.3(4) . . ?
N3 B1 H1 112(3) . . ?
N5 B1 H1 103(3) . . ?
N7 B1 N5 108.9(5) . . ?
N7 B1 H1 116(3) . . ?
Cl1 C60 Cl2 113.2(5) . . ?
Cl1 C60 H60A 108.9 . . ?
Cl1 C60 H60B 108.9 . . ?
Cl2 C60 H60A 108.9 . . ?
Cl2 C60 H60B 108.9 . . ?
H60A C60 H60B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 P1 C30 C31 -141.4(5) . . . . ?
Pt1 P1 C30 C35 39.9(6) . . . . ?
Pt1 P1 C40 C41 -140.0(5) . . . . ?
Pt1 P1 C40 C45 43.7(5) . . . . ?
Pt1 P1 C50 C51 79.0(5) . . . . ?
Pt1 P1 C50 C55 -97.7(5) . . . . ?
W1 N2 N3 C8 -174.0(3) . . . . ?
W1 N2 N3 B1 13.1(6) . . . . ?
W1 N2 C6 C5 -6.1(8) . . . . ?
W1 N2 C6 C7 173.7(3) . . . . ?
W1 N4 N5 C13 -169.5(4) . . . . ?
W1 N4 N5 B1 7.6(7) . . . . ?
W1 N4 C11 C10 -13.1(9) . . . . ?
W1 N4 C11 C12 168.4(4) . . . . ?
W1 N6 N7 C18 -172.9(4) . . . . ?
W1 N6 N7 B1 13.3(6) . . . . ?
W1 N6 C16 C15 -10.5(8) . . . . ?
W1 N6 C16 C17 171.5(4) . . . . ?
P1 C30 C31 C32 -179.2(6) . . . . ?
P1 C30 C35 C34 178.3(6) . . . . ?
P1 C40 C41 C42 -178.4(6) . . . . ?
P1 C40 C45 C44 176.6(5) . . . . ?
P1 C50 C51 C52 -179.6(5) . . . . ?
P1 C50 C55 C54 178.7(5) . . . . ?
N1 C20 C21 C22 0.4(9) . . . . ?
N1 C20 C21 C23 179.9(5) . . . . ?
N1 C20 C26 C25 -179.8(6) . . . . ?
N1 C20 C26 C27 0.3(10) . . . . ?
N2 N3 C8 C7 -1.4(6) . . . . ?
N2 N3 C8 C9 178.3(5) . . . . ?
N2 N3 B1 N5 50.6(6) . . . . ?
N2 N3 B1 N7 -67.0(6) . . . . ?
N2 C6 C7 C8 -0.6(6) . . . . ?
N3 N2 C6 C5 179.9(5) . . . . ?
N3 N2 C6 C7 -0.2(6) . . . . ?
N4 W1 C1 Pt1 -157.5(14) . . . . ?
N4 N5 C13 C12 -0.6(7) . . . . ?
N4 N5 C13 C017 178.3(5) . . . . ?
N4 N5 B1 N3 -64.3(6) . . . . ?
N4 N5 B1 N7 53.0(6) . . . . ?
N4 C11 C12 C13 -0.2(7) . . . . ?
N5 N4 C11 C10 178.3(5) . . . . ?
N5 N4 C11 C12 -0.1(6) . . . . ?
N6 W1 C1 Pt1 115.8(14) . . . . ?
N6 N7 C18 C17 0.4(6) . . . . ?
N6 N7 C18 C19 -177.7(5) . . . . ?
N6 N7 B1 N3 51.3(6) . . . . ?
N6 N7 B1 N5 -65.8(6) . . . . ?
N6 C16 C17 C18 0.6(7) . . . . ?
N7 N6 C16 C15 177.6(5) . . . . ?
N7 N6 C16 C17 -0.4(6) . . . . ?
C3 W1 C1 Pt1 -67.5(14) . . . . ?
C4 W1 C1 Pt1 19.5(14) . . . . ?
C5 C6 C7 C8 179.2(5) . . . . ?
C6 N2 N3 C8 1.0(5) . . . . ?
C6 N2 N3 B1 -171.9(4) . . . . ?
C6 C7 C8 N3 1.2(6) . . . . ?
C6 C7 C8 C9 -178.5(5) . . . . ?
C8 N3 B1 N5 -120.8(5) . . . . ?
C8 N3 B1 N7 121.5(5) . . . . ?
C10 C11 C12 C13 -178.6(6) . . . . ?
C11 N4 N5 C13 0.4(6) . . . . ?
C11 N4 N5 B1 177.5(5) . . . . ?
C11 C12 C13 N5 0.5(7) . . . . ?
C11 C12 C13 C017 -178.3(6) . . . . ?
C13 N5 B1 N3 112.1(6) . . . . ?
C13 N5 B1 N7 -130.6(6) . . . . ?
C15 C16 C17 C18 -177.2(6) . . . . ?
C16 N6 N7 C18 0.0(6) . . . . ?
C16 N6 N7 B1 -173.8(5) . . . . ?
C16 C17 C18 N7 -0.6(7) . . . . ?
C16 C17 C18 C19 177.3(6) . . . . ?
C18 N7 B1 N3 -121.2(6) . . . . ?
C18 N7 B1 N5 121.8(6) . . . . ?
C20 C21 C23 C24 0.8(10) . . . . ?
C21 C20 C26 C25 0.5(10) . . . . ?
C21 C20 C26 C27 -179.4(7) . . . . ?
C21 C23 C24 C25 -1.4(11) . . . . ?
C22 C21 C23 C24 -179.7(7) . . . . ?
C23 C24 C25 C26 1.5(12) . . . . ?
C24 C25 C26 C20 -1.0(11) . . . . ?
C24 C25 C26 C27 178.9(8) . . . . ?
C26 C20 C21 C22 -179.9(6) . . . . ?
C26 C20 C21 C23 -0.3(9) . . . . ?
C30 P1 C40 C41 -19.4(6) . . . . ?
C30 P1 C40 C45 164.2(5) . . . . ?
C30 P1 C50 C51 -45.8(6) . . . . ?
C30 P1 C50 C55 137.4(5) . . . . ?
C30 C31 C32 C33 0.5(12) . . . . ?
C31 C30 C35 C34 -0.5(11) . . . . ?
C31 C32 C33 C34 0.6(13) . . . . ?
C32 C33 C34 C35 -1.7(14) . . . . ?
C33 C34 C35 C30 1.6(13) . . . . ?
C35 C30 C31 C32 -0.6(11) . . . . ?
C40 P1 C30 C31 96.1(6) . . . . ?
C40 P1 C30 C35 -82.5(6) . . . . ?
C40 P1 C50 C51 -155.0(5) . . . . ?
C40 P1 C50 C55 28.3(6) . . . . ?
C40 C41 C42 C43 1.7(12) . . . . ?
C41 C40 C45 C44 0.2(9) . . . . ?
C41 C42 C43 C44 0.6(12) . . . . ?
C42 C43 C44 C45 -2.5(11) . . . . ?
C43 C44 C45 C40 2.1(9) . . . . ?
C45 C40 C41 C42 -2.1(10) . . . . ?
C50 P1 C30 C31 -12.8(7) . . . . ?
C50 P1 C30 C35 168.5(5) . . . . ?
C50 P1 C40 C41 92.0(5) . . . . ?
C50 P1 C40 C45 -84.4(5) . . . . ?
C50 C51 C52 C53 1.7(10) . . . . ?
C51 C50 C55 C54 1.9(9) . . . . ?
C51 C52 C53 C54 0.4(10) . . . . ?
C52 C53 C54 C55 -1.3(10) . . . . ?
C53 C54 C55 C50 0.2(10) . . . . ?
C55 C50 C51 C52 -2.8(9) . . . . ?
B1 N3 C8 C7 170.9(5) . . . . ?
B1 N3 C8 C9 -9.3(8) . . . . ?
B1 N5 C13 C12 -177.3(6) . . . . ?
B1 N5 C13 C017 1.6(10) . . . . ?
B1 N7 C18 C17 173.5(5) . . . . ?
B1 N7 C18 C19 -4.6(9) . . . . ?


_ins_header                      
;
TITL LB045_faces in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184   9.419088  15.850121  16.196242  88.1815  77.5162  82.3400
ZERR    2.00   0.000227   0.000421   0.000404   0.0021   0.0021   0.0021
LATT  1
SFAC C B N O P Cl Br W Pt
UNIT 92.00 2.00 14.00 4.00 2.00 4.00 2.00 2.00 2.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.407
_oxdiff_exptl_absorpt_empirical_full_min 0.689
