# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_co59_co_wcbr_phicl2_blue_scale
_database_code_depnum_ccdc_archive 'CCDC 2033076'
loop_
_audit_author_name
_audit_author_address
'Liam K. Burt'
;Australian National University (ANU)
Australia
;
_audit_update_record             
;
2022-05-15 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_audit_creation_date             2020-09-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H22 B Cl3 N6 W'
_chemical_formula_sum            'C16 H22 B Cl3 N6 W'
_chemical_formula_weight         599.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H22 B1 Br1 Cl2 N6 W1'
_chemical_oxdiff_usercomment     'DCM hexane'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   16.2810(4)
_cell_length_b                   12.8355(3)
_cell_length_c                   13.3658(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2793.09(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9396
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.5040
_cell_measurement_theta_min      4.7370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.390
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (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 blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 -3 5 0.0332
-9 4 3 0.0238
8 -4 -3 0.0233
-6 7 -1 0.0265
-3 3 -8 0.0490
4 -2 8 0.0458
-6 -7 1 0.0437
7 6 -1 0.0374
-7 4 -5 0.0409
7 -6 1 0.0350

_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.049
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.9855 -2.9964 5.0052 0.2590 0.9237 0.3364
-8.9843 4.0135 2.9867 0.6569 -0.7472 -0.2884
7.9856 -4.0130 -2.9872 -0.6322 0.6881 0.2187
-5.9843 7.0062 -1.0133 0.2343 -0.9815 0.1459
-2.9916 2.9879 -8.0002 -0.7062 -0.7483 -0.0019
3.9914 -1.9877 7.9992 0.7093 0.7234 0.1527
-6.0001 -7.0000 1.0067 0.0619 0.2729 -0.9817
6.9977 5.9988 -1.0046 -0.1143 -0.1300 0.9701
-6.9857 3.9966 -5.0062 -0.2560 -0.9486 -0.1856
6.9841 -6.0060 1.0123 -0.2313 0.9566 0.0049

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17210
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         85.151
_diffrn_reflns_theta_min         4.280
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  60.00   1.00    1.00    --   37.06 -19.00-120.00   89
  2  ω     21.00 104.00   1.00    1.00    --   37.06  57.00  90.00   83
  3  ω      3.00  76.00   1.00    1.00    --   37.06 -99.00 -90.00   73
  4  ω     31.00  90.00   1.00    1.00    --   37.06-125.00 150.00   59
  5  ω    -10.00  61.00   1.00    1.00    --   37.06 -19.00  90.00   71
  6  ω     19.00  82.00   1.00    1.00    --   37.06  38.00 -90.00   63
  7  ω     20.00 104.00   1.00    1.00    --   37.06  57.00  30.00   84
  8  ω     52.00 110.00   1.00    3.48    --  111.00 -95.00 120.00   58
  9  ω     45.00 118.00   1.00    3.48    --  111.00 -30.00-120.00   73
 10  ω     46.00 149.00   1.00    3.48    --  111.00 -15.00  30.00  103
 11  ω     85.00 131.00   1.00    3.48    --  111.00  77.00  60.00   46
 12  ω    147.00 174.00   1.00    3.48    --  111.00  77.00  60.00   27
 13  ω     45.00 129.00   1.00    3.48    --  111.00 -61.00 -60.00   84
 14  ω     42.00 132.00   1.00    3.48    --  111.00 -30.00 150.00   90
 15  ω     49.00 109.00   1.00    3.48    --  111.00 -95.00 -90.00   60
 16  ω     56.00 119.00   1.00    3.48    --  111.00 -45.00  90.00   63
 17  ω     94.00 164.00   1.00    3.48    --  111.00  45.00  30.00   70
 18  ω     78.00 113.00   1.00    3.48    --  111.00-111.00  30.00   35
 19  ω     43.00 109.00   1.00    3.48    --  111.00 -45.00  30.00   66
 20  ω    108.00 138.00   1.00    3.48    --  111.00 -77.00-180.00   30
 21  ω     57.00 102.00   1.00    3.48    --  111.00 -77.00-180.00   45
;
_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      -0.0247585000
_diffrn_orient_matrix_UB_12      0.0279104000
_diffrn_orient_matrix_UB_13      0.1079599000
_diffrn_orient_matrix_UB_21      0.0590557000
_diffrn_orient_matrix_UB_22      -0.0838404000
_diffrn_orient_matrix_UB_23      0.0401374000
_diffrn_orient_matrix_UB_31      0.0697777000
_diffrn_orient_matrix_UB_32      0.0810633000
_diffrn_orient_matrix_UB_33      0.0044173000
_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                2742
_reflns_number_total             2930
_reflns_odcompleteness_completeness 98.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.949
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2930
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.061
_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)+(0.0828P)²+1.3456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1116
_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. Others
 Fixed Sof: H6A(0.5) H6B(0.5) H6C(0.5) H2A(0.5) H2B(0.5) H2C(0.5)
3.a Ternary CH refined with riding coordinates:
 B1(H1)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C2(H2A,H2B,H2C), C11(H11A,H11B,H11C), C7(H7A,H7B,H7C)
;
_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
W1 W 0.69685(2) 0.750000 0.54357(2) 0.02687(13) Uani 1 2 d S T P . .
Cl2 Cl 0.73740(6) 0.88309(7) 0.65216(7) 0.0388(2) Uani 1 1 d . . . . .
Cl1 Cl 0.88727(10) 0.750000 0.41717(15) 0.0557(4) Uani 1 2 d S T P . .
N2 N 0.5032(3) 0.750000 0.5893(3) 0.0278(8) Uani 1 2 d S T P . .
N3 N 0.6323(2) 0.6462(2) 0.4463(2) 0.0287(6) Uani 1 1 d . . . . .
N4 N 0.5488(2) 0.6563(2) 0.4311(2) 0.0302(6) Uani 1 1 d . . . . .
N1 N 0.5771(3) 0.750000 0.6413(3) 0.0312(9) Uani 1 2 d S T P . .
C4 C 0.4724(4) 0.750000 0.7562(4) 0.0367(11) Uani 1 2 d S T P . .
H4 H 0.443456 0.750000 0.816146 0.044 Uiso 1 2 calc R U P . .
C8 C 0.6560(3) 0.5619(3) 0.3970(3) 0.0360(8) Uani 1 1 d . . . . .
C5 C 0.4399(3) 0.750000 0.6581(4) 0.0317(10) Uani 1 2 d S T P . .
C3 C 0.5583(3) 0.750000 0.7431(4) 0.0364(12) Uani 1 2 d S T P . .
C10 C 0.5217(3) 0.5786(3) 0.3736(3) 0.0399(9) Uani 1 1 d . . . . .
C6 C 0.3520(3) 0.750000 0.6238(5) 0.0395(12) Uani 1 2 d S T P . .
H6A H 0.316378 0.744479 0.680766 0.059 Uiso 0.5 1 calc R U P A -1
H6B H 0.342912 0.691880 0.579966 0.059 Uiso 0.5 1 calc R U P A -1
H6C H 0.340611 0.813641 0.588710 0.059 Uiso 0.5 1 calc R U P A -1
C1 C 0.7912(5) 0.750000 0.4692(5) 0.0419(15) Uani 1 2 d S T P . .
C9 C 0.5884(3) 0.5178(3) 0.3514(3) 0.0429(9) Uani 1 1 d . . . . .
H9 H 0.588206 0.457671 0.312640 0.052 Uiso 1 1 calc R U . . .
B1 B 0.5026(4) 0.750000 0.4701(5) 0.0320(12) Uani 1 2 d S T P . .
H1 H 0.446032 0.750001 0.444895 0.038 Uiso 1 2 calc R U P . .
C2 C 0.6214(4) 0.750000 0.8279(5) 0.0535(17) Uani 1 2 d S T P . .
H2A H 0.665359 0.796840 0.811700 0.080 Uiso 0.5 1 calc R U P B -1
H2B H 0.642856 0.680931 0.836514 0.080 Uiso 0.5 1 calc R U P B -1
H2C H 0.595439 0.772229 0.888801 0.080 Uiso 0.5 1 calc R U P B -1
C11 C 0.4344(3) 0.5645(4) 0.3438(4) 0.0552(12) Uani 1 1 d . . . . .
H11A H 0.400538 0.562883 0.402581 0.083 Uiso 1 1 calc R U . . .
H11B H 0.428566 0.500219 0.307871 0.083 Uiso 1 1 calc R U . . .
H11C H 0.417826 0.621429 0.301822 0.083 Uiso 1 1 calc R U . . .
C7 C 0.7429(3) 0.5266(4) 0.3960(4) 0.0494(11) Uani 1 1 d . . . . .
H7A H 0.777198 0.581511 0.370716 0.074 Uiso 1 1 calc R U . . .
H7B H 0.748086 0.466424 0.353850 0.074 Uiso 1 1 calc R U . . .
H7C H 0.759703 0.509190 0.462799 0.074 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
W1 Cl2 2.3366(9) . ?
W1 Cl2 2.3366(9) 7_575 ?
W1 N3 2.138(3) . ?
W1 N3 2.138(3) 7_575 ?
W1 N1 2.347(4) . ?
W1 C1 1.829(8) . ?
Cl1 C1 1.712(8) . ?
N2 N1 1.390(6) . ?
N2 C5 1.382(7) . ?
N2 B1 1.594(7) . ?
N3 N4 1.381(5) . ?
N3 C8 1.325(5) . ?
N4 C10 1.334(5) . ?
N4 B1 1.511(5) . ?
N1 C3 1.394(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.414(8) . ?
C4 C3 1.410(8) . ?
C8 C9 1.378(6) . ?
C8 C7 1.486(6) . ?
C5 C6 1.502(8) . ?
C3 C2 1.530(8) . ?
C10 C9 1.370(6) . ?
C10 C11 1.487(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C9 H9 0.9300 . ?
B1 H1 0.9800 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 W1 Cl2 93.95(5) 7_575 . ?
Cl2 W1 N1 83.62(8) 7_575 . ?
Cl2 W1 N1 83.62(8) . . ?
N3 W1 Cl2 166.46(9) 7_575 7_575 ?
N3 W1 Cl2 166.46(9) . . ?
N3 W1 Cl2 93.49(9) . 7_575 ?
N3 W1 Cl2 93.49(9) 7_575 . ?
N3 W1 N3 77.11(17) 7_575 . ?
N3 W1 N1 85.98(12) . . ?
N3 W1 N1 85.98(12) 7_575 . ?
C1 W1 Cl2 95.75(14) . 7_575 ?
C1 W1 Cl2 95.75(14) . . ?
C1 W1 N3 94.74(18) . . ?
C1 W1 N3 94.74(18) . 7_575 ?
C1 W1 N1 179.1(2) . . ?
N1 N2 B1 120.4(4) . . ?
C5 N2 N1 108.2(4) . . ?
C5 N2 B1 131.3(4) . . ?
N4 N3 W1 121.0(2) . . ?
C8 N3 W1 132.0(3) . . ?
C8 N3 N4 106.8(3) . . ?
N3 N4 B1 120.9(3) . . ?
C10 N4 N3 109.9(3) . . ?
C10 N4 B1 129.0(4) . . ?
N2 N1 W1 116.1(3) . . ?
N2 N1 C3 107.4(4) . . ?
C3 N1 W1 136.5(4) . . ?
C5 C4 H4 127.6 . . ?
C3 C4 H4 127.6 . . ?
C3 C4 C5 104.9(5) . . ?
N3 C8 C9 108.8(4) . . ?
N3 C8 C7 122.0(4) . . ?
C9 C8 C7 129.1(4) . . ?
N2 C5 C4 109.7(5) . . ?
N2 C5 C6 120.5(5) . . ?
C4 C5 C6 129.8(5) . . ?
N1 C3 C4 109.8(5) . . ?
N1 C3 C2 125.2(5) . . ?
C4 C3 C2 125.0(5) . . ?
N4 C10 C9 106.7(4) . . ?
N4 C10 C11 124.1(4) . . ?
C9 C10 C11 129.1(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Cl1 C1 W1 171.1(4) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 C8 107.7(4) . . ?
C10 C9 H9 126.2 . . ?
N2 B1 H1 110.5 . . ?
N4 B1 N2 109.9(3) . . ?
N4 B1 N2 109.9(3) 7_575 . ?
N4 B1 N4 105.5(5) . 7_575 ?
N4 B1 H1 110.5 . . ?
N4 B1 H1 110.5 7_575 . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 N3 N4 C10 -175.6(3) . . . . ?
W1 N3 N4 B1 9.2(5) . . . . ?
W1 N3 C8 C9 174.8(3) . . . . ?
W1 N3 C8 C7 -5.0(6) . . . . ?
W1 N1 C3 C4 180.000(1) . . . . ?
W1 N1 C3 C2 0.000(2) . . . . ?
N2 N1 C3 C4 0.000(1) . . . . ?
N2 N1 C3 C2 180.000(1) . . . . ?
N3 N4 C10 C9 0.0(4) . . . . ?
N3 N4 C10 C11 178.9(4) . . . . ?
N3 N4 B1 N2 -65.9(5) . . . . ?
N3 N4 B1 N4 52.6(6) . . . 7_575 ?
N3 C8 C9 C10 0.5(5) . . . . ?
N4 N3 C8 C9 -0.5(4) . . . . ?
N4 N3 C8 C7 179.7(4) . . . . ?
N4 C10 C9 C8 -0.3(5) . . . . ?
N1 N2 C5 C4 0.000(1) . . . . ?
N1 N2 C5 C6 180.000(1) . . . . ?
N1 N2 B1 N4 -57.9(3) . . . 7_575 ?
N1 N2 B1 N4 57.9(3) . . . . ?
C8 N3 N4 C10 0.3(4) . . . . ?
C8 N3 N4 B1 -174.9(4) . . . . ?
C5 N2 N1 W1 180.000(1) . . . . ?
C5 N2 N1 C3 0.000(1) . . . . ?
C5 N2 B1 N4 122.1(3) . . . 7_575 ?
C5 N2 B1 N4 -122.1(3) . . . . ?
C5 C4 C3 N1 0.000(1) . . . . ?
C5 C4 C3 C2 180.000(1) . . . . ?
C3 C4 C5 N2 0.000(1) . . . . ?
C3 C4 C5 C6 180.000(1) . . . . ?
C10 N4 B1 N2 119.9(5) . . . . ?
C10 N4 B1 N4 -121.6(4) . . . 7_575 ?
B1 N2 N1 W1 0.000(1) . . . . ?
B1 N2 N1 C3 180.000(1) . . . . ?
B1 N2 C5 C4 180.000(1) . . . . ?
B1 N2 C5 C6 0.000(1) . . . . ?
B1 N4 C10 C9 174.7(4) . . . . ?
B1 N4 C10 C11 -6.4(7) . . . . ?
C11 C10 C9 C8 -179.2(5) . . . . ?
C7 C8 C9 C10 -179.7(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 212 electrons were 
found in a volume of 928 ³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C6H14] per Asymmetric Unit 
which account for 200 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.811 0.500 464.1 106.2 '2 C6H14'
2 0.500 -0.535 0.000 464.1 106.2 '2 C6H14'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_ins_header                      
;
TITL CO_WCBr_PhICl2_blue_scale in Pna2(1) 
REM Pna2(1) (#33, found as Pc2(1)n in cab setting)
CELL 1.54184  16.280954  12.835485  13.365755  90.0000  90.0000  90.0000
ZERR    6.00   0.000410   0.000276   0.000298   0.0000   0.0000   0.0000
LATT -1
SYMM -x,-y, z+1/2 
SYMM  x+1/2,-y+1/2, z 
SYMM -x+1/2, y+1/2, z+1/2 
SFAC C H B N Cl Br W
UNIT 96.00 132.00 6.00 36.00 12.00 6.00 6.00
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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.381
_oxdiff_exptl_absorpt_empirical_full_min 0.798
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, n-hexane'
####################################################################### 
# 
# 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_co59a_xrdsn
_database_code_depnum_ccdc_archive 'CCDC 2033078'
loop_
_audit_author_name
_audit_author_address
'Liam K. Burt'
;Australian National University (ANU)
Australia
;
_audit_update_record             
;
2022-05-15 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_audit_creation_date             2020-09-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H22 B Cl3 N6 W'
_chemical_formula_sum            'C15 H22 B Cl3 N6 W'
_chemical_formula_weight         587.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H22 B1 N6 W1 Cl3'
_chemical_oxdiff_usercomment     'DCM hexane, clearly different band from blue'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   8.0658(3)
_cell_length_b                   14.0050(6)
_cell_length_c                   9.0433(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.903(3)
_cell_angle_gamma                90
_cell_volume                     1006.32(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2554
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.3820
_cell_measurement_theta_min      4.2750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.79a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             568
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 -4 0 0.0413
-3 4 12 0.1129
10 8 2 0.0373
2 -4 -12 0.1026
-11 -6 -1 0.0396
-1 20 1 0.0368
-2 -19 0 0.0357
5 13 -9 0.0922
-2 -14 9 0.1176
-3 19 3 0.0268
2 -19 -3 0.0297

_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.062
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
10.9978 -3.9892 0.0008 -0.2494 0.2321 -0.9431
-2.9993 4.0012 11.9868 -0.8765 -0.2565 0.3198
9.9955 8.0106 1.9927 -0.3588 -0.3848 -0.8705
1.9996 -4.0022 -11.9867 0.8983 0.2538 -0.2333
-10.9956 -6.0112 -0.9946 0.3060 0.2772 0.9585
-1.0042 19.9995 0.9886 -0.0121 -1.0173 0.0499
-1.9951 -19.0021 0.0103 0.0006 0.9548 0.2133
4.9950 13.0020 -8.9989 0.6335 -0.6087 -0.5116
-1.9957 -13.9990 8.9990 -0.7013 0.6674 0.2542
-3.3310 18.5049 3.0000 -0.1241 -0.9560 0.2659
1.6299 -19.2037 -2.6036 0.1283 0.9850 -0.1150

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4499
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.124
_diffrn_reflns_theta_min         3.450
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  83.00   1.00    4.64    --   15.42  57.00 -90.00   84
  2  ω      1.00  72.00   1.00    4.64    --   15.42  77.00 -30.00   71
  3  ω     14.00  60.00   1.00    4.64    --   15.42  19.00-120.00   46
;
_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      -0.0218636000
_diffrn_orient_matrix_UB_12      0.0022186000
_diffrn_orient_matrix_UB_13      -0.0793322000
_diffrn_orient_matrix_UB_21      0.0027697000
_diffrn_orient_matrix_UB_22      -0.0505393000
_diffrn_orient_matrix_UB_23      -0.0038379000
_diffrn_orient_matrix_UB_31      -0.0865266000
_diffrn_orient_matrix_UB_32      -0.0021348000
_diffrn_orient_matrix_UB_33      0.0057413000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2199
_reflns_number_total             2381
_reflns_odcompleteness_completeness 99.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.532
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2381
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0235P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0684
_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. Restrained distances
 B1-H1
 1.15 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C10) = Uanis(C9) = Uanis(C8) = Uanis(C7) = Uanis(C6)
4. Others
 Fixed Sof: H6A(0.5) H6B(0.5) H6C(0.5) H10A(0.5) H10B(0.5) H10C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C3(H3)
5.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C10(H10A,H10B,H10C)
;
_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
W1 W 0.43025(3) 0.250000 0.20611(3) 0.01783(10) Uani 1 2 d S T P . .
Cl2 Cl 0.55579(14) 0.12890(9) 0.08683(13) 0.0284(3) Uani 1 1 d . . . . .
Cl1 Cl 0.18809(19) 0.250000 0.01923(19) 0.0306(4) Uani 1 2 d S T P . .
N1 N 0.3200(4) 0.3527(3) 0.3333(4) 0.0153(8) Uani 1 1 d . . . . .
N2 N 0.3330(4) 0.3401(2) 0.4868(4) 0.0158(8) Uani 1 1 d . . . . .
N3 N 0.6396(6) 0.250000 0.3900(6) 0.0176(11) Uani 1 2 d S T P . .
N4 N 0.6046(6) 0.250000 0.5334(6) 0.0176(11) Uani 1 2 d S T P . .
C6 C 0.8982(7) 0.250000 0.2698(8) 0.0253(7) Uani 1 2 d S T P . .
H6A H 0.894676 0.187063 0.227355 0.038 Uiso 0.5 1 calc R U P A -1
H6B H 1.013193 0.268753 0.302128 0.038 Uiso 0.5 1 calc R U P A -1
H6C H 0.844374 0.294184 0.195619 0.038 Uiso 0.5 1 calc R U P A -1
B1 B 0.4212(8) 0.250000 0.5617(8) 0.0151(14) Uani 1 2 d DS T P . .
C7 C 0.8087(8) 0.250000 0.4008(8) 0.0253(7) Uani 1 2 d S T P . .
C8 C 0.8805(8) 0.250000 0.5514(8) 0.0253(7) Uani 1 2 d S T P . .
H8 H 0.995008 0.250000 0.590308 0.030 Uiso 1 2 calc R U P . .
C2 C 0.2401(5) 0.4384(3) 0.3026(5) 0.0249(11) Uani 1 1 d . . . . .
C4 C 0.2650(5) 0.4143(3) 0.5479(5) 0.0209(10) Uani 1 1 d . . . . .
C3 C 0.2060(5) 0.4773(3) 0.4329(5) 0.0247(10) Uani 1 1 d . . . . .
H3 H 0.152883 0.535390 0.442401 0.030 Uiso 1 1 calc R U . . .
C9 C 0.7511(8) 0.250000 0.6327(8) 0.0253(7) Uani 1 2 d S T P . .
C1 C 0.1954(7) 0.4782(4) 0.1474(6) 0.0385(13) Uani 1 1 d . . . . .
H1A H 0.296328 0.495456 0.111092 0.058 Uiso 1 1 calc R U . . .
H1B H 0.125909 0.533662 0.149214 0.058 Uiso 1 1 calc R U . . .
H1C H 0.135204 0.430905 0.082377 0.058 Uiso 1 1 calc R U . . .
C5 C 0.2588(6) 0.4218(4) 0.7111(5) 0.0298(12) Uani 1 1 d . . . . .
H5A H 0.206914 0.365532 0.743237 0.045 Uiso 1 1 calc R U . . .
H5B H 0.194375 0.476951 0.728827 0.045 Uiso 1 1 calc R U . . .
H5C H 0.371072 0.427615 0.766444 0.045 Uiso 1 1 calc R U . . .
C10 C 0.7576(7) 0.250000 0.7968(7) 0.0253(7) Uani 1 2 d S T P . .
H10A H 0.703236 0.306346 0.825490 0.038 Uiso 0.5 1 calc R U P B -1
H10B H 0.872822 0.249236 0.846315 0.038 Uiso 0.5 1 calc R U P B -1
H10C H 0.700904 0.194418 0.825203 0.038 Uiso 0.5 1 calc R U P B -1
H1 H 0.422(6) 0.250000 0.687(2) 0.004(14) Uiso 1 2 d DS . P . .


_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
W1 Cl2 2.3326(12) 4_565 ?
W1 Cl2 2.3326(12) . ?
W1 Cl1 2.3528(15) . ?
W1 N1 2.129(4) 4_565 ?
W1 N1 2.129(4) . ?
W1 N3 2.157(5) . ?
N1 N2 1.384(5) . ?
N1 C2 1.368(5) . ?
N2 B1 1.547(5) . ?
N2 C4 1.338(5) . ?
N3 N4 1.374(7) . ?
N3 C7 1.350(8) . ?
N4 B1 1.544(8) . ?
N4 C9 1.356(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C7 1.489(10) . ?
B1 H1 1.136(19) . ?
C7 C8 1.385(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.376(10) . ?
C2 C3 1.369(7) . ?
C2 C1 1.495(6) . ?
C4 C3 1.384(6) . ?
C4 C5 1.489(6) . ?
C3 H3 0.9300 . ?
C9 C10 1.476(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 W1 Cl2 93.29(6) 4_565 . ?
Cl2 W1 Cl1 92.33(4) . . ?
Cl2 W1 Cl1 92.33(4) 4_565 . ?
N1 W1 Cl2 174.69(10) . . ?
N1 W1 Cl2 90.78(10) . 4_565 ?
N1 W1 Cl2 90.79(10) 4_565 . ?
N1 W1 Cl2 174.69(10) 4_565 4_565 ?
N1 W1 Cl1 90.91(9) . . ?
N1 W1 Cl1 90.91(9) 4_565 . ?
N1 W1 N1 84.95(19) 4_565 . ?
N1 W1 N3 85.86(14) . . ?
N1 W1 N3 85.86(14) 4_565 . ?
N3 W1 Cl2 90.69(10) . . ?
N3 W1 Cl2 90.69(10) . 4_565 ?
N3 W1 Cl1 175.61(15) . . ?
N2 N1 W1 119.3(2) . . ?
C2 N1 W1 135.1(3) . . ?
C2 N1 N2 105.5(4) . . ?
N1 N2 B1 119.5(4) . . ?
C4 N2 N1 110.5(3) . . ?
C4 N2 B1 130.0(4) . . ?
N4 N3 W1 117.8(4) . . ?
C7 N3 W1 134.7(5) . . ?
C7 N3 N4 107.5(5) . . ?
N3 N4 B1 121.0(4) . . ?
C9 N4 N3 109.1(5) . . ?
C9 N4 B1 129.9(5) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
N2 B1 N2 109.4(4) . 4_565 ?
N2 B1 H1 111.1(12) 4_565 . ?
N2 B1 H1 111.1(12) . . ?
N4 B1 N2 108.0(4) . . ?
N4 B1 N2 108.0(4) . 4_565 ?
N4 B1 H1 109(2) . . ?
N3 C7 C6 124.3(6) . . ?
N3 C7 C8 108.5(6) . . ?
C8 C7 C6 127.1(6) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 C7 107.3(6) . . ?
C9 C8 H8 126.3 . . ?
N1 C2 C3 109.4(4) . . ?
N1 C2 C1 123.2(4) . . ?
C3 C2 C1 127.4(4) . . ?
N2 C4 C3 107.3(4) . . ?
N2 C4 C5 123.4(4) . . ?
C3 C4 C5 129.4(4) . . ?
C2 C3 C4 107.4(4) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
N4 C9 C8 107.5(6) . . ?
N4 C9 C10 122.8(6) . . ?
C8 C9 C10 129.7(6) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

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 B1 -2.4(5) . . . . ?
W1 N1 N2 C4 176.4(3) . . . . ?
W1 N1 C2 C3 -175.4(3) . . . . ?
W1 N1 C2 C1 6.4(7) . . . . ?
W1 N3 N4 B1 0.000(1) . . . . ?
W1 N3 N4 C9 180.000(1) . . . . ?
W1 N3 C7 C6 0.000(2) . . . . ?
W1 N3 C7 C8 180.000(1) . . . . ?
N1 N2 B1 N2 -56.8(6) . . . 4_565 ?
N1 N2 B1 N4 60.5(5) . . . . ?
N1 N2 C4 C3 -0.1(5) . . . . ?
N1 N2 C4 C5 179.7(4) . . . . ?
N1 C2 C3 C4 -0.3(5) . . . . ?
N2 N1 C2 C3 0.3(5) . . . . ?
N2 N1 C2 C1 -177.9(4) . . . . ?
N2 C4 C3 C2 0.3(5) . . . . ?
N3 N4 B1 N2 -59.1(3) . . . . ?
N3 N4 B1 N2 59.1(3) . . . 4_565 ?
N3 N4 C9 C8 0.000(2) . . . . ?
N3 N4 C9 C10 180.000(1) . . . . ?
N3 C7 C8 C9 0.000(1) . . . . ?
N4 N3 C7 C6 180.000(1) . . . . ?
N4 N3 C7 C8 0.000(1) . . . . ?
C6 C7 C8 C9 180.000(1) . . . . ?
B1 N2 C4 C3 178.5(4) . . . . ?
B1 N2 C4 C5 -1.6(7) . . . . ?
B1 N4 C9 C8 180.000(1) . . . . ?
B1 N4 C9 C10 0.000(2) . . . . ?
C7 N3 N4 B1 180.000(1) . . . . ?
C7 N3 N4 C9 0.000(1) . . . . ?
C7 C8 C9 N4 0.000(1) . . . . ?
C7 C8 C9 C10 180.000(2) . . . . ?
C2 N1 N2 B1 -178.9(4) . . . . ?
C2 N1 N2 C4 -0.1(4) . . . . ?
C4 N2 B1 N2 124.7(5) . . . 4_565 ?
C4 N2 B1 N4 -118.1(5) . . . . ?
C9 N4 B1 N2 120.9(3) . . . . ?
C9 N4 B1 N2 -120.9(3) . . . 4_565 ?
C1 C2 C3 C4 177.8(4) . . . . ?
C5 C4 C3 C2 -179.6(4) . . . . ?


_ins_header                      
;
TITL CO_WSeHg_AuCl_yellow - actually_scale in P2(1) 
REM P2(1) (#4 in standard setting)
CELL 0.71073   8.065768  14.005001   9.043294  90.0000  99.9034  90.0000
ZERR    2.00   0.000258   0.000570   0.000317   0.0000   0.0033   0.0000
LATT -1
SYMM -x, y+1/2,-z 
SFAC C H B N Cl W
UNIT 30.00 44.00 2.00 12.00 6.00 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 1.394
_oxdiff_exptl_absorpt_empirical_full_min 0.789
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, n-hexane'
####################################################################### 
# 
# 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_en001_facesraw
_database_code_depnum_ccdc_archive 'CCDC 2173039'
loop_
_audit_author_name
_audit_author_address
'Liam K. Burt'
;Australian National University (ANU)
Australia
;

_audit_update_record             
;
2022-05-15 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_publcif_datablock.id            {6c2ecb06-2d9b-49d8-88b3-b1696b74d8ff}
# publcif _publ_body_element loop end
_audit_creation_date             2022-05-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H44 B2 Cl2 N12 O4 Pt W2'
_chemical_formula_sum            'C36 H44 B2 Cl2 N12 O4 Pt W2'
_chemical_formula_weight         1364.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         C36H47B2Cl2N12O4PtW2
_chemical_oxdiff_usercomment     'Vap. diff. @ 5degC, o/n, CHCl3/nHex'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.4275(7)
_cell_length_b                   10.6735(7)
_cell_length_c                   11.3340(9)
_cell_angle_alpha                73.274(6)
_cell_angle_beta                 64.083(7)
_cell_angle_gamma                83.109(5)
_cell_volume                     1086.56(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3443
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.3870
_cell_measurement_theta_min      4.6970
_shelx_estimated_absorpt_T_max   0.549
_shelx_estimated_absorpt_T_min   0.289
_exptl_absorpt_coefficient_mu    17.037
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    2.085
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             646
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -6 -5 0.0192
6 -1 5 0.0225
-6 -2 -1 0.0272
6 2 1 0.0123
0 4 6 0.0368
-5 0 -6 0.0182
3 6 5 0.0215
5 0 -3 0.0110

_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.3994 -5.9290 -5.4468 0.0666 0.2885 0.9552
6.1310 -0.6987 4.8900 0.1906 0.7914 -0.5809
-6.3213 -1.7065 -1.1265 -0.8166 -0.3404 0.4661
6.2834 1.5670 0.9313 0.8293 0.3456 -0.4391
0.1990 4.2747 6.1874 -0.5481 -0.2256 -0.8054
-5.0094 0.1075 -6.4367 0.1324 -0.7011 0.7006
2.6787 6.2206 4.8806 0.0588 -0.3280 -0.9429
4.5361 0.4516 -2.6084 0.9830 0.1832 -0.0091

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7640
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.446
_diffrn_reflns_theta_min         4.325
_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 0.996
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00   2.00   1.00    2.57    --   37.45 -57.00  60.00   31
  2  ω    -29.00  56.00   1.00    2.57    --   37.45 -38.00  90.00   85
  3  ω     81.00 108.00   1.00    2.57    --   37.45  19.00-120.00   27
  4  ω     29.00  91.00   1.00    2.57    --   37.45-125.00  90.00   62
  5  ω    -31.00  54.00   1.00    2.57    --   37.45 -38.00 -60.00   85
  6  ω     27.00  88.00   1.00    2.57    --   37.45-125.00-180.00   61
  7  ω      3.00  30.00   1.00    2.57    --   37.45 -57.00  60.00   27
  8  ω     33.00  74.00   1.00    2.57    --   37.45 -99.00 -90.00   41
  9  ω     29.00  63.00   1.00    2.57    --   37.45  19.00-120.00   34
 10  ω     29.00  79.00   1.00    2.57    --   37.45-125.00   0.00   50
 11  ω     19.00 106.00   1.00    2.57    --   37.45  38.00 -90.00   87
 12  ω     45.00 128.00   1.00   10.28    --  111.00 -50.00  90.00   83
 13  ω     78.00 126.00   1.00   10.28    --  111.00 -25.00 120.00   48
 14  ω     73.00 108.00   1.00   10.28    --  111.00-111.00 -60.00   35
 15  ω     81.00 108.00   1.00   10.28    --  111.00-111.00   0.00   27
 16  ω     42.00  74.00   1.00   10.28    --  111.00-111.00   0.00   32
 17  ω    107.00 171.00   1.00   10.28    --  111.00 111.00-120.00   64
 18  ω    135.00 162.00   1.00   10.28    --  111.00  50.00 150.00   27
 19  ω    100.00 160.00   1.00   10.28    --  111.00  50.00-180.00   60
 20  ω     70.00 109.00   1.00   10.28    --  111.00-111.00-180.00   39
 21  ω     47.00  74.00   1.00   10.28    --  111.00 -77.00 -30.00   27
 22  ω     76.00 126.00   1.00   10.28    --  111.00 -77.00 -30.00   50
 23  ω     96.00 172.00   1.00   10.28    --  111.00  38.00  60.00   76
 24  ω     82.00 128.00   1.00   10.28    --  111.00 -50.00 -30.00   46
 25  ω     67.00 109.00   1.00   10.28    --  111.00-111.00 120.00   42
 26  ω     65.00 127.00   1.00   10.28    --  111.00 -25.00-120.00   62
 27  ω     46.00  79.00   1.00   10.28    --  111.00 -50.00 -30.00   33
 28  ω     44.00 114.00   1.00   10.28    --  111.00 -50.00-150.00   70
 29  ω     71.00 124.00   1.00   10.28    --  111.00 -77.00 150.00   53
 30  ω     96.00 178.00   1.00   10.28    --  111.00  38.00 -60.00   82
;
_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      0.1384451000
_diffrn_orient_matrix_UB_12      0.0498550000
_diffrn_orient_matrix_UB_13      -0.1274815000
_diffrn_orient_matrix_UB_21      0.0787772000
_diffrn_orient_matrix_UB_22      -0.1224000000
_diffrn_orient_matrix_UB_23      0.0455716000
_diffrn_orient_matrix_UB_31      -0.0401271000
_diffrn_orient_matrix_UB_32      -0.0724414000
_diffrn_orient_matrix_UB_33      -0.0788317000
_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                3579
_reflns_number_total             4291
_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 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.198
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0363P)²+2.3840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0880
_refine_special_details          
;
The (WTp*)₂ structure can be accurately modelled, however, the central 
platinum atom is positionally disordered around, but not on a special
position (inversion centre). The platinum was allowed to freely refine, 
determining occupancies of 0.49 and 0.19. This was subsequently fixed at 
0.4 and 0.1 and refined to the final model. in addition to disorder of the 
platnium, there is also two-fold rotational disorder of the carbonyl and 
chlorocarbyne ligands. One site contains both carbonyls while the other 
two contain one Co and one CCl each.Similarly, these were found and allowed
to freely refine, determining approx 0.5 occupancy, before the model
fell apart. Thus, they were then fixed each at 0,5 before the final model.
the disorder was modelled to the best of the authors ability given the system.
;
_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. Others
 Fixed Sof: Pt1(0.4) Cl1(0.5) O1(0.5) O2(0.5) C2(0.5) Cl2(0.5) O3(0.5) O4(0.5)
 C4(0.5) Pt2(0.1)
3.a Ternary CH refined with riding coordinates:
 B1(H1)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C12(H12), C17(H17)
3.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C19(H19A,H19B,H19C)
;
_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 0.46744(10) 0.95478(7) 0.50363(10) 0.03834(15) Uani 0.4 1 d . . P A .
W1 W 0.64916(3) 0.83172(3) 0.60630(3) 0.04091(10) Uani 1 1 d . . . . .
N1 N 0.7114(6) 0.8405(5) 0.7689(6) 0.0460(13) Uani 1 1 d . . . . .
N2 N 0.7951(7) 0.7449(6) 0.8109(6) 0.0523(14) Uani 1 1 d . . . . .
N3 N 0.8701(5) 0.7580(5) 0.5194(6) 0.0455(13) Uani 1 1 d . . . . .
N4 N 0.9232(6) 0.6694(5) 0.6002(6) 0.0459(13) Uani 1 1 d . . . . .
N5 N 0.6107(6) 0.6215(5) 0.7227(6) 0.0419(12) Uani 1 1 d . . . . .
N6 N 0.6954(6) 0.5588(5) 0.7846(6) 0.0456(12) Uani 1 1 d . . . . .
C1 C 0.6116(8) 0.7988(8) 0.4619(9) 0.066(2) Uani 1 1 d . . . . .
C3 C 0.7184(8) 1.0115(8) 0.5069(10) 0.072(3) Uani 1 1 d . . . . .
C5 C 0.6052(14) 1.0529(8) 0.8178(10) 0.107(5) Uani 1 1 d . . . . .
H5A H 0.648337 1.102251 0.724339 0.160 Uiso 1 1 calc R U . . .
H5B H 0.604704 1.104617 0.874742 0.160 Uiso 1 1 calc R U . . .
H5C H 0.509047 1.030270 0.841481 0.160 Uiso 1 1 calc R U . . .
C6 C 0.6897(10) 0.9292(8) 0.8383(9) 0.068(3) Uani 1 1 d . . . . .
C7 C 0.7558(11) 0.8895(10) 0.9235(10) 0.085(3) Uani 1 1 d . . . . .
H7 H 0.755207 0.933708 0.983534 0.102 Uiso 1 1 calc R U . . .
C8 C 0.8227(9) 0.7745(10) 0.9057(9) 0.069(2) Uani 1 1 d . . . . .
C9 C 0.9129(12) 0.6930(13) 0.9676(11) 0.100(4) Uani 1 1 d . . . . .
H9A H 0.887570 0.602608 0.991765 0.149 Uiso 1 1 calc R U . . .
H9B H 0.898838 0.717255 1.047629 0.149 Uiso 1 1 calc R U . . .
H9C H 1.011213 0.705938 0.903689 0.149 Uiso 1 1 calc R U . . .
C10 C 0.9546(11) 0.8726(14) 0.2710(10) 0.123(5) Uani 1 1 d . . . . .
H10A H 1.044156 0.880215 0.192345 0.185 Uiso 1 1 calc R U . . .
H10B H 0.925866 0.957308 0.287017 0.185 Uiso 1 1 calc R U . . .
H10C H 0.883731 0.838396 0.255785 0.185 Uiso 1 1 calc R U . . .
C11 C 0.9704(8) 0.7821(8) 0.3923(9) 0.062(2) Uani 1 1 d . . . . .
C12 C 1.0910(8) 0.7068(8) 0.3927(9) 0.060(2) Uani 1 1 d . . . . .
H12 H 1.176936 0.704827 0.317742 0.073 Uiso 1 1 calc R U . . .
C13 C 1.0575(7) 0.6375(7) 0.5238(9) 0.0533(18) Uani 1 1 d . . . . .
C14 C 1.1472(9) 0.5432(9) 0.5781(11) 0.076(3) Uani 1 1 d . . . . .
H14A H 1.169038 0.577560 0.636827 0.114 Uiso 1 1 calc R U . . .
H14B H 1.234049 0.529191 0.504200 0.114 Uiso 1 1 calc R U . . .
H14C H 1.096606 0.461768 0.628651 0.114 Uiso 1 1 calc R U . . .
C15 C 0.3909(11) 0.5701(12) 0.7095(11) 0.087(3) Uani 1 1 d . . . . .
H15A H 0.344898 0.649350 0.730627 0.10(4) Uiso 1 1 calc R . . . .
H15B H 0.322235 0.500111 0.753778 0.14(5) Uiso 1 1 calc R . . . .
H15C H 0.431679 0.581920 0.612926 0.07(3) Uiso 1 1 calc R . . . .
C16 C 0.5056(8) 0.5375(7) 0.7579(8) 0.0547(17) Uani 1 1 d . . . . .
C17 C 0.5232(9) 0.4213(7) 0.8463(8) 0.059(2) Uani 1 1 d . . . . .
H17 H 0.464943 0.347362 0.886926 0.07(3) Uiso 1 1 calc R . . . .
C18 C 0.6400(9) 0.4379(6) 0.8604(7) 0.0548(19) Uani 1 1 d . . . . .
C19 C 0.7065(13) 0.3481(8) 0.9454(9) 0.079(3) Uani 1 1 d . . . . .
H19A H 0.801963 0.328194 0.887914 0.07(3) Uiso 1 1 calc R . . . .
H19B H 0.651554 0.268695 0.993694 0.13(5) Uiso 1 1 calc R . . . .
H19C H 0.708944 0.389449 1.009201 0.13(5) Uiso 1 1 calc R . . . .
B1 B 0.8363(8) 0.6244(8) 0.7548(9) 0.0491(18) Uani 1 1 d . . . . .
H1 H 0.900741 0.552461 0.804936 0.059 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6471(7) 0.7428(7) 0.3439(6) 0.0792(17) Uani 0.5 1 d . . P A 1
O1 O 0.3088(13) 0.8515(12) 0.7766(11) 0.072(4) Uani 0.5 1 d . . P A 1
O2 O 0.7547(14) 1.1285(10) 0.4782(13) 0.074(3) Uani 0.5 1 d . . P B 1
C2 C 0.4433(19) 0.8561(14) 0.699(2) 0.053(4) Uani 0.5 1 d . . P A 1
Cl2 Cl 0.8598(5) 1.1073(4) 0.4131(5) 0.0742(12) Uani 0.5 1 d . . P B 2
O3 O 0.3462(12) 0.9324(9) 0.8174(10) 0.054(2) Uani 0.5 1 d . . P A 2
O4 O 0.5765(18) 0.750(2) 0.3859(18) 0.092(6) Uani 0.5 1 d . . P A 2
C4 C 0.4555(14) 0.9013(14) 0.7278(14) 0.037(3) Uani 0.5 1 d . . P A 2
Pt2 Pt 0.4662(6) 1.0144(6) 0.5361(5) 0.0589(10) Uiso 0.1 1 d . . P A .


_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 Pt1 1.2095(16) 2_676 ?
Pt1 W1 2.6924(7) 2_676 ?
Pt1 W1 2.6685(8) . ?
Pt1 C1 2.118(7) . ?
Pt1 C3 1.977(8) 2_676 ?
Pt1 O2 2.484(13) 2_676 ?
Pt1 C2 2.071(19) . ?
Pt1 C2 2.473(17) 2_676 ?
Pt1 C4 2.389(15) . ?
Pt1 C4 2.454(14) 2_676 ?
Pt1 Pt2 0.818(6) . ?
Pt1 Pt2 0.698(6) 2_676 ?
W1 N1 2.233(6) . ?
W1 N3 2.219(5) . ?
W1 N5 2.232(5) . ?
W1 C1 1.970(10) . ?
W1 C3 1.962(8) . ?
W1 C2 1.957(18) . ?
W1 C4 2.080(12) . ?
W1 Pt2 2.760(4) . ?
W1 Pt2 2.539(4) 2_676 ?
N1 N2 1.379(8) . ?
N1 C6 1.337(9) . ?
N2 C8 1.351(10) . ?
N2 B1 1.530(9) . ?
N3 N4 1.363(8) . ?
N3 C11 1.330(9) . ?
N4 C13 1.350(9) . ?
N4 B1 1.535(10) . ?
N5 N6 1.360(8) . ?
N5 C16 1.346(9) . ?
N6 C18 1.358(8) . ?
N6 B1 1.561(10) . ?
C1 Cl1 1.502(11) . ?
C1 O4 1.312(18) . ?
C1 Pt2 2.063(9) 2_676 ?
C3 O2 1.257(13) . ?
C3 Cl2 1.648(9) . ?
C3 Pt2 2.245(11) 2_676 ?
C3 Pt2 2.501(10) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C6 1.516(13) . ?
C6 C7 1.365(15) . ?
C7 H7 0.9300 . ?
C7 C8 1.360(14) . ?
C8 C9 1.470(15) . ?
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 1.499(13) . ?
C11 C12 1.410(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.361(12) . ?
C13 C14 1.478(11) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C16 1.488(13) . ?
C16 C17 1.402(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.335(12) . ?
C18 C19 1.490(11) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
B1 H1 1.1500 . ?
O1 C2 1.29(2) . ?
C2 Pt2 2.424(19) 2_676 ?
C2 Pt2 2.055(18) . ?
O3 C4 1.238(16) . ?
C4 Pt2 2.122(15) . ?
C4 Pt2 2.630(15) 2_676 ?
Pt2 Pt2 0.922(10) 2_676 ?

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
Pt1 Pt1 W1 75.87(6) 2_676 2_676 ?
Pt1 Pt1 W1 78.06(6) 2_676 . ?
Pt1 Pt1 C1 108.1(3) 2_676 . ?
Pt1 Pt1 C3 119.1(3) 2_676 2_676 ?
Pt1 Pt1 O2 148.7(3) 2_676 2_676 ?
Pt1 Pt1 C2 56.7(5) 2_676 2_676 ?
Pt1 Pt1 C2 94.1(5) 2_676 . ?
Pt1 Pt1 C4 78.6(4) 2_676 . ?
Pt1 Pt1 C4 72.6(4) 2_676 2_676 ?
W1 Pt1 W1 153.93(3) . 2_676 ?
C1 Pt1 W1 144.8(2) . 2_676 ?
C1 Pt1 W1 46.9(3) . . ?
C1 Pt1 O2 102.8(4) . 2_676 ?
C1 Pt1 C2 107.5(4) . 2_676 ?
C1 Pt1 C4 99.2(4) . 2_676 ?
C1 Pt1 C4 89.6(4) . . ?
C3 Pt1 W1 46.7(2) 2_676 2_676 ?
C3 Pt1 W1 155.9(3) 2_676 . ?
C3 Pt1 C1 129.7(4) 2_676 . ?
C3 Pt1 O2 30.1(4) 2_676 2_676 ?
C3 Pt1 C2 111.7(6) 2_676 . ?
C3 Pt1 C2 85.9(5) 2_676 2_676 ?
C3 Pt1 C4 80.0(4) 2_676 2_676 ?
C3 Pt1 C4 115.1(4) 2_676 . ?
O2 Pt1 W1 75.8(2) 2_676 2_676 ?
O2 Pt1 W1 129.4(3) 2_676 . ?
C2 Pt1 W1 135.4(4) . 2_676 ?
C2 Pt1 W1 118.2(4) 2_676 . ?
C2 Pt1 W1 44.3(4) 2_676 2_676 ?
C2 Pt1 W1 46.7(5) . . ?
C2 Pt1 C1 79.8(5) . . ?
C2 Pt1 O2 96.6(6) . 2_676 ?
C2 Pt1 O2 108.7(5) 2_676 2_676 ?
C2 Pt1 C2 150.8(2) . 2_676 ?
C2 Pt1 C4 165.8(6) . 2_676 ?
C4 Pt1 W1 123.2(3) 2_676 . ?
C4 Pt1 W1 48.2(3) . . ?
Pt2 Pt1 Pt1 33.8(4) . 2_676 ?
Pt2 Pt1 Pt1 40.6(5) 2_676 2_676 ?
Pt2 Pt1 W1 71.8(4) 2_676 . ?
Pt2 Pt1 W1 70.5(3) . 2_676 ?
Pt2 Pt1 W1 88.2(4) 2_676 2_676 ?
Pt2 Pt1 W1 87.7(3) . . ?
Pt2 Pt1 C1 75.9(5) 2_676 . ?
Pt2 Pt1 C1 131.8(4) . . ?
Pt2 Pt1 C3 132.3(4) 2_676 2_676 ?
Pt2 Pt1 C3 98.3(5) . 2_676 ?
Pt2 Pt1 O2 150.0(5) 2_676 2_676 ?
Pt2 Pt1 O2 121.6(5) . 2_676 ?
Pt2 Pt1 C2 46.4(6) 2_676 2_676 ?
Pt2 Pt1 C2 77.4(6) . . ?
Pt2 Pt1 C2 112.3(6) 2_676 . ?
Pt2 Pt1 C2 77.0(6) . 2_676 ?
Pt2 Pt1 C4 61.4(5) . . ?
Pt2 Pt1 C4 102.5(5) 2_676 . ?
Pt2 Pt1 C4 54.2(5) 2_676 2_676 ?
Pt2 Pt1 C4 93.2(5) . 2_676 ?
Pt2 Pt1 Pt2 74.4(6) 2_676 . ?
Pt1 W1 Pt1 26.07(3) . 2_676 ?
Pt1 W1 Pt2 17.22(12) . . ?
Pt1 W1 Pt2 14.64(12) 2_676 . ?
N1 W1 Pt1 137.05(13) . . ?
N1 W1 Pt1 118.45(13) . 2_676 ?
N1 W1 Pt2 136.09(19) . 2_676 ?
N1 W1 Pt2 120.64(18) . . ?
N3 W1 Pt1 128.48(15) . 2_676 ?
N3 W1 Pt1 134.85(16) . . ?
N3 W1 N1 81.8(2) . . ?
N3 W1 N5 80.7(2) . . ?
N3 W1 Pt2 141.31(18) . . ?
N3 W1 Pt2 123.55(19) . 2_676 ?
N5 W1 Pt1 144.02(14) . 2_676 ?
N5 W1 Pt1 119.28(14) . . ?
N5 W1 N1 82.19(19) . . ?
N5 W1 Pt2 129.8(2) . . ?
N5 W1 Pt2 132.5(2) . 2_676 ?
C1 W1 Pt1 70.2(2) . 2_676 ?
C1 W1 Pt1 51.7(2) . . ?
C1 W1 N1 171.1(2) . . ?
C1 W1 N3 91.1(3) . . ?
C1 W1 N5 91.4(3) . . ?
C1 W1 C4 103.5(5) . . ?
C1 W1 Pt2 52.6(2) . 2_676 ?
C1 W1 Pt2 68.2(2) . . ?
C3 W1 Pt1 71.8(2) . . ?
C3 W1 Pt1 47.1(2) . 2_676 ?
C3 W1 N1 90.3(3) . . ?
C3 W1 N3 90.1(3) . . ?
C3 W1 N5 168.9(3) . . ?
C3 W1 C1 95.1(4) . . ?
C3 W1 C4 90.5(5) . . ?
C3 W1 Pt2 61.2(3) . . ?
C3 W1 Pt2 58.2(3) . 2_676 ?
C2 W1 Pt1 50.4(6) . . ?
C2 W1 Pt1 61.9(5) . 2_676 ?
C2 W1 N1 99.4(6) . . ?
C2 W1 N3 167.5(4) . . ?
C2 W1 N5 87.1(5) . . ?
C2 W1 C1 86.4(6) . . ?
C2 W1 C3 102.3(5) . . ?
C2 W1 Pt2 63.7(6) . 2_676 ?
C2 W1 Pt2 48.0(5) . . ?
C4 W1 Pt1 58.9(4) . . ?
C4 W1 N1 83.5(5) . . ?
C4 W1 N3 165.3(5) . . ?
C4 W1 N5 96.7(4) . . ?
C4 W1 Pt2 49.6(4) . . ?
C4 W1 Pt2 68.6(4) . 2_676 ?
Pt2 W1 Pt1 15.14(13) 2_676 . ?
Pt2 W1 Pt1 17.67(13) 2_676 2_676 ?
Pt2 W1 Pt2 19.5(2) 2_676 . ?
N2 N1 W1 121.0(4) . . ?
C6 N1 W1 132.8(6) . . ?
C6 N1 N2 106.1(7) . . ?
N1 N2 B1 120.0(6) . . ?
C8 N2 N1 109.9(7) . . ?
C8 N2 B1 130.0(7) . . ?
N4 N3 W1 120.8(4) . . ?
C11 N3 W1 131.4(5) . . ?
C11 N3 N4 107.8(6) . . ?
N3 N4 B1 121.2(5) . . ?
C13 N4 N3 109.7(6) . . ?
C13 N4 B1 129.0(6) . . ?
N6 N5 W1 120.6(4) . . ?
C16 N5 W1 132.1(5) . . ?
C16 N5 N6 107.0(5) . . ?
N5 N6 B1 120.4(5) . . ?
C18 N6 N5 108.8(6) . . ?
C18 N6 B1 130.7(7) . . ?
W1 C1 Pt1 81.4(3) . . ?
W1 C1 Pt2 78.0(4) . 2_676 ?
Cl1 C1 Pt1 123.8(5) . . ?
Cl1 C1 W1 153.5(5) . . ?
Cl1 C1 Pt2 122.6(5) . 2_676 ?
O4 C1 Pt1 104.4(10) . . ?
O4 C1 W1 166.7(11) . . ?
O4 C1 Pt2 111.4(11) . 2_676 ?
Pt2 C1 Pt1 19.16(17) 2_676 . ?
Pt1 C3 Pt2 11.91(13) 2_676 . ?
Pt1 C3 Pt2 21.13(16) 2_676 2_676 ?
W1 C3 Pt1 86.2(3) . 2_676 ?
W1 C3 Pt2 73.9(3) . 2_676 ?
W1 C3 Pt2 75.3(3) . . ?
O2 C3 Pt1 97.9(8) . 2_676 ?
O2 C3 W1 162.9(10) . . ?
O2 C3 Pt2 114.6(8) . 2_676 ?
O2 C3 Pt2 106.9(8) . . ?
Cl2 C3 W1 145.7(5) . . ?
Cl2 C3 Pt2 129.8(6) . 2_676 ?
Cl2 C3 Pt2 136.6(5) . . ?
Pt2 C3 Pt2 21.5(3) 2_676 . ?
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 . . ?
N1 C6 C5 122.4(10) . . ?
N1 C6 C7 109.3(8) . . ?
C7 C6 C5 128.3(8) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 C6 108.4(8) . . ?
C8 C7 H7 125.8 . . ?
N2 C8 C7 106.3(9) . . ?
N2 C8 C9 122.9(9) . . ?
C7 C8 C9 130.8(9) . . ?
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 . . ?
N3 C11 C10 125.1(7) . . ?
N3 C11 C12 108.1(8) . . ?
C12 C11 C10 126.7(8) . . ?
C11 C12 H12 126.6 . . ?
C13 C12 C11 106.8(7) . . ?
C13 C12 H12 126.6 . . ?
N4 C13 C12 107.5(7) . . ?
N4 C13 C14 124.3(8) . . ?
C12 C13 C14 128.2(7) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
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 . . ?
N5 C16 C15 123.2(7) . . ?
N5 C16 C17 108.7(7) . . ?
C17 C16 C15 128.0(7) . . ?
C16 C17 H17 126.8 . . ?
C18 C17 C16 106.3(7) . . ?
C18 C17 H17 126.8 . . ?
N6 C18 C19 121.1(8) . . ?
C17 C18 N6 109.1(7) . . ?
C17 C18 C19 129.7(8) . . ?
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 . . ?
N2 B1 N4 108.6(6) . . ?
N2 B1 N6 107.5(5) . . ?
N2 B1 H1 110.7 . . ?
N4 B1 N6 108.5(6) . . ?
N4 B1 H1 110.7 . . ?
N6 B1 H1 110.7 . . ?
C3 O2 Pt1 52.0(6) . 2_676 ?
Pt1 C2 Pt1 29.2(2) . 2_676 ?
Pt1 C2 Pt2 15.45(19) . 2_676 ?
W1 C2 Pt1 82.9(7) . . ?
W1 C2 Pt1 73.8(6) . 2_676 ?
W1 C2 Pt2 69.9(6) . 2_676 ?
W1 C2 Pt2 86.9(7) . . ?
O1 C2 Pt1 107.2(12) . . ?
O1 C2 Pt1 117.4(11) . 2_676 ?
O1 C2 W1 168.7(13) . . ?
O1 C2 Pt2 120.8(12) . 2_676 ?
O1 C2 Pt2 104.4(11) . . ?
Pt2 C2 Pt1 14.3(2) . 2_676 ?
Pt2 C2 Pt1 22.9(3) . . ?
Pt2 C2 Pt1 19.2(2) 2_676 2_676 ?
Pt2 C2 Pt2 21.8(3) . 2_676 ?
Pt1 C4 Pt1 28.89(17) . 2_676 ?
Pt1 C4 Pt2 18.09(17) 2_676 2_676 ?
Pt1 C4 Pt2 15.02(15) . 2_676 ?
W1 C4 Pt1 73.0(4) . . ?
W1 C4 Pt1 72.3(4) . 2_676 ?
W1 C4 Pt2 82.1(5) . . ?
W1 C4 Pt2 64.0(4) . 2_676 ?
O3 C4 Pt1 117.4(10) . . ?
O3 C4 W1 169.6(12) . . ?
O3 C4 Pt2 108.1(9) . . ?
O3 C4 Pt2 126.4(9) . 2_676 ?
Pt2 C4 Pt1 15.47(19) . 2_676 ?
Pt2 C4 Pt1 19.8(2) . . ?
Pt2 C4 Pt2 18.7(3) . 2_676 ?
Pt1 Pt2 Pt1 105.6(6) 2_676 . ?
Pt1 Pt2 W1 77.2(4) 2_676 . ?
Pt1 Pt2 W1 93.0(4) 2_676 2_676 ?
Pt1 Pt2 W1 91.9(3) . 2_676 ?
Pt1 Pt2 W1 75.0(3) . . ?
Pt1 Pt2 C1 140.8(5) . 2_676 ?
Pt1 Pt2 C1 84.9(6) 2_676 2_676 ?
Pt1 Pt2 C3 35.8(3) 2_676 . ?
Pt1 Pt2 C3 60.6(4) . 2_676 ?
Pt1 Pt2 C3 133.7(5) 2_676 2_676 ?
Pt1 Pt2 C3 100.9(4) . . ?
Pt1 Pt2 C2 79.7(7) . . ?
Pt1 Pt2 C2 83.8(5) . 2_676 ?
Pt1 Pt2 C2 119.3(7) 2_676 . ?
Pt1 Pt2 C2 52.2(5) 2_676 2_676 ?
Pt1 Pt2 C4 110.4(6) 2_676 . ?
Pt1 Pt2 C4 68.7(4) . 2_676 ?
Pt1 Pt2 C4 98.8(6) . . ?
Pt1 Pt2 C4 62.4(5) 2_676 2_676 ?
Pt1 Pt2 Pt2 46.9(6) . 2_676 ?
Pt1 Pt2 Pt2 58.7(6) 2_676 2_676 ?
W1 Pt2 W1 160.5(2) 2_676 . ?
W1 Pt2 C4 47.4(3) 2_676 2_676 ?
C1 Pt2 W1 143.7(4) 2_676 . ?
C1 Pt2 W1 49.4(3) 2_676 2_676 ?
C1 Pt2 C3 108.3(4) 2_676 . ?
C1 Pt2 C3 84.6(4) 2_676 2_676 ?
C1 Pt2 C2 73.1(5) 2_676 2_676 ?
C1 Pt2 C4 84.4(4) 2_676 2_676 ?
C1 Pt2 C4 113.0(5) 2_676 . ?
C3 Pt2 W1 43.5(2) . . ?
C3 Pt2 W1 48.0(2) 2_676 2_676 ?
C3 Pt2 W1 130.2(4) 2_676 . ?
C3 Pt2 W1 128.8(3) . 2_676 ?
C3 Pt2 C3 158.5(3) 2_676 . ?
C3 Pt2 C2 81.6(5) 2_676 2_676 ?
C3 Pt2 C4 71.7(4) 2_676 2_676 ?
C3 Pt2 C4 91.9(4) . 2_676 ?
C2 Pt2 W1 147.6(6) . 2_676 ?
C2 Pt2 W1 45.1(5) . . ?
C2 Pt2 W1 46.4(4) 2_676 2_676 ?
C2 Pt2 W1 116.6(4) 2_676 . ?
C2 Pt2 C1 128.4(6) . 2_676 ?
C2 Pt2 C3 102.3(6) . 2_676 ?
C2 Pt2 C3 85.7(5) 2_676 . ?
C2 Pt2 C3 83.6(6) . . ?
C2 Pt2 C2 158.2(3) . 2_676 ?
C2 Pt2 C4 146.6(5) . 2_676 ?
C2 Pt2 C4 15.5(4) 2_676 2_676 ?
C4 Pt2 W1 48.3(3) . . ?
C4 Pt2 W1 113.4(3) 2_676 . ?
C4 Pt2 C3 76.3(5) . . ?
Pt2 Pt2 W1 93.9(5) 2_676 2_676 ?
Pt2 Pt2 W1 66.6(5) 2_676 . ?
Pt2 Pt2 C1 128.3(8) 2_676 2_676 ?
Pt2 Pt2 C3 63.4(7) 2_676 . ?
Pt2 Pt2 C3 95.0(8) 2_676 2_676 ?
Pt2 Pt2 C2 55.9(7) 2_676 2_676 ?
Pt2 Pt2 C2 102.3(8) 2_676 . ?
Pt2 Pt2 C4 47.7(6) 2_676 2_676 ?
Pt2 Pt2 C4 113.6(7) 2_676 . ?

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 Pt1 Pt2 W1 -71.7(4) 2_676 . . . ?
Pt1 Pt1 Pt2 W1 93.7(5) 2_676 . . 2_676 ?
Pt1 Pt1 Pt2 C1 101.3(11) 2_676 . . 2_676 ?
Pt1 Pt1 Pt2 C3 -36.5(4) 2_676 . . . ?
Pt1 Pt1 Pt2 C3 131.7(5) 2_676 . . 2_676 ?
Pt1 Pt1 Pt2 C2 47.9(6) 2_676 . . 2_676 ?
Pt1 Pt1 Pt2 C2 -117.8(7) 2_676 . . . ?
Pt1 Pt1 Pt2 C4 51.4(6) 2_676 . . 2_676 ?
Pt1 Pt1 Pt2 C4 -114.1(6) 2_676 . . . ?
Pt1 Pt1 Pt2 Pt2 0.000(4) 2_676 . . 2_676 ?
W1 Pt1 Pt2 Pt1 -93.7(5) 2_676 . . 2_676 ?
W1 Pt1 Pt2 Pt1 71.7(4) . . . 2_676 ?
W1 Pt1 Pt2 W1 -165.42(14) 2_676 . . . ?
W1 Pt1 Pt2 W1 165.42(14) . . . 2_676 ?
W1 Pt1 Pt2 C1 173.0(9) . . . 2_676 ?
W1 Pt1 Pt2 C1 7.6(7) 2_676 . . 2_676 ?
W1 Pt1 Pt2 C3 35.3(3) . . . . ?
W1 Pt1 Pt2 C3 -130.1(4) 2_676 . . . ?
W1 Pt1 Pt2 C3 38.1(3) 2_676 . . 2_676 ?
W1 Pt1 Pt2 C3 -156.5(3) . . . 2_676 ?
W1 Pt1 Pt2 C2 -46.0(5) . . . . ?
W1 Pt1 Pt2 C2 -45.7(4) 2_676 . . 2_676 ?
W1 Pt1 Pt2 C2 119.7(4) . . . 2_676 ?
W1 Pt1 Pt2 C2 148.5(5) 2_676 . . . ?
W1 Pt1 Pt2 C4 -42.4(4) . . . . ?
W1 Pt1 Pt2 C4 123.1(3) . . . 2_676 ?
W1 Pt1 Pt2 C4 -42.3(4) 2_676 . . 2_676 ?
W1 Pt1 Pt2 C4 152.2(5) 2_676 . . . ?
W1 Pt1 Pt2 Pt2 -93.7(5) 2_676 . . 2_676 ?
W1 Pt1 Pt2 Pt2 71.7(4) . . . 2_676 ?
W1 N1 N2 C8 177.5(5) . . . . ?
W1 N1 N2 B1 -5.2(8) . . . . ?
W1 N1 C6 C5 1.7(12) . . . . ?
W1 N1 C6 C7 -177.5(5) . . . . ?
W1 N3 N4 C13 178.5(4) . . . . ?
W1 N3 N4 B1 -4.1(8) . . . . ?
W1 N3 C11 C10 0.7(14) . . . . ?
W1 N3 C11 C12 -178.5(5) . . . . ?
W1 N5 N6 C18 173.1(4) . . . . ?
W1 N5 N6 B1 -10.7(7) . . . . ?
W1 N5 C16 C15 6.4(12) . . . . ?
W1 N5 C16 C17 -172.4(5) . . . . ?
W1 C3 O2 Pt1 -103(3) . . . 2_676 ?
N1 N2 C8 C7 0.1(9) . . . . ?
N1 N2 C8 C9 -178.2(8) . . . . ?
N1 N2 B1 N4 61.4(8) . . . . ?
N1 N2 B1 N6 -55.9(8) . . . . ?
N1 C6 C7 C8 1.1(10) . . . . ?
N2 N1 C6 C5 178.2(8) . . . . ?
N2 N1 C6 C7 -1.0(9) . . . . ?
N3 N4 C13 C12 0.2(8) . . . . ?
N3 N4 C13 C14 -179.6(7) . . . . ?
N3 N4 B1 N2 -56.4(8) . . . . ?
N3 N4 B1 N6 60.2(8) . . . . ?
N3 C11 C12 C13 0.4(9) . . . . ?
N4 N3 C11 C10 179.0(10) . . . . ?
N4 N3 C11 C12 -0.2(9) . . . . ?
N5 N6 C18 C17 1.1(8) . . . . ?
N5 N6 C18 C19 -177.2(6) . . . . ?
N5 N6 B1 N2 66.2(8) . . . . ?
N5 N6 B1 N4 -51.1(7) . . . . ?
N5 C16 C17 C18 -0.9(8) . . . . ?
N6 N5 C16 C15 -179.7(8) . . . . ?
N6 N5 C16 C17 1.5(8) . . . . ?
C1 Pt1 Pt2 Pt1 54.0(8) . . . 2_676 ?
C1 Pt1 Pt2 W1 -17.7(5) . . . . ?
C1 Pt1 Pt2 W1 147.7(4) . . . 2_676 ?
C1 Pt1 Pt2 C1 155.3(5) . . . 2_676 ?
C1 Pt1 Pt2 C3 -174.2(6) . . . 2_676 ?
C1 Pt1 Pt2 C3 17.6(7) . . . . ?
C1 Pt1 Pt2 C2 102.0(6) . . . 2_676 ?
C1 Pt1 Pt2 C2 -63.7(7) . . . . ?
C1 Pt1 Pt2 C4 105.4(6) . . . 2_676 ?
C1 Pt1 Pt2 C4 -60.1(7) . . . . ?
C1 Pt1 Pt2 Pt2 54.0(8) . . . 2_676 ?
C3 Pt1 Pt2 Pt1 -131.7(5) 2_676 . . 2_676 ?
C3 Pt1 Pt2 W1 156.5(3) 2_676 . . . ?
C3 Pt1 Pt2 W1 -38.1(3) 2_676 . . 2_676 ?
C3 Pt1 Pt2 C1 -30.5(10) 2_676 . . 2_676 ?
C3 Pt1 Pt2 C3 -168.21(14) 2_676 . . . ?
C3 Pt1 Pt2 C2 110.5(6) 2_676 . . . ?
C3 Pt1 Pt2 C2 -83.8(5) 2_676 . . 2_676 ?
C3 Pt1 Pt2 C4 -80.4(4) 2_676 . . 2_676 ?
C3 Pt1 Pt2 C4 114.1(5) 2_676 . . . ?
C3 Pt1 Pt2 Pt2 -131.7(5) 2_676 . . 2_676 ?
C5 C6 C7 C8 -178.1(8) . . . . ?
C6 N1 N2 C8 0.5(8) . . . . ?
C6 N1 N2 B1 177.8(7) . . . . ?
C6 C7 C8 N2 -0.7(10) . . . . ?
C6 C7 C8 C9 177.5(10) . . . . ?
C8 N2 B1 N4 -122.0(8) . . . . ?
C8 N2 B1 N6 120.7(8) . . . . ?
C10 C11 C12 C13 -178.8(10) . . . . ?
C11 N3 N4 C13 0.0(8) . . . . ?
C11 N3 N4 B1 177.5(7) . . . . ?
C11 C12 C13 N4 -0.3(9) . . . . ?
C11 C12 C13 C14 179.5(8) . . . . ?
C13 N4 B1 N2 120.5(7) . . . . ?
C13 N4 B1 N6 -122.9(7) . . . . ?
C15 C16 C17 C18 -179.6(9) . . . . ?
C16 N5 N6 C18 -1.6(7) . . . . ?
C16 N5 N6 B1 174.5(6) . . . . ?
C16 C17 C18 N6 -0.1(8) . . . . ?
C16 C17 C18 C19 178.0(8) . . . . ?
C18 N6 B1 N2 -118.6(7) . . . . ?
C18 N6 B1 N4 124.1(7) . . . . ?
B1 N2 C8 C7 -176.8(8) . . . . ?
B1 N2 C8 C9 4.9(14) . . . . ?
B1 N4 C13 C12 -177.0(7) . . . . ?
B1 N4 C13 C14 3.2(12) . . . . ?
B1 N6 C18 C17 -174.5(7) . . . . ?
B1 N6 C18 C19 7.2(11) . . . . ?
O2 Pt1 Pt2 Pt1 -152.1(5) 2_676 . . 2_676 ?
O2 Pt1 Pt2 W1 -58.5(5) 2_676 . . 2_676 ?
O2 Pt1 Pt2 W1 136.1(4) 2_676 . . . ?
O2 Pt1 Pt2 C1 -50.9(11) 2_676 . . 2_676 ?
O2 Pt1 Pt2 C3 171.4(4) 2_676 . . . ?
O2 Pt1 Pt2 C3 -20.4(5) 2_676 . . 2_676 ?
O2 Pt1 Pt2 C2 90.1(6) 2_676 . . . ?
O2 Pt1 Pt2 C2 -104.2(6) 2_676 . . 2_676 ?
O2 Pt1 Pt2 Pt2 -152.1(5) 2_676 . . 2_676 ?
C2 Pt1 Pt2 Pt1 117.8(7) . . . 2_676 ?
C2 Pt1 Pt2 Pt1 -47.9(6) 2_676 . . 2_676 ?
C2 Pt1 Pt2 W1 46.0(5) . . . . ?
C2 Pt1 Pt2 W1 -148.5(5) . . . 2_676 ?
C2 Pt1 Pt2 W1 45.7(4) 2_676 . . 2_676 ?
C2 Pt1 Pt2 W1 -119.7(4) 2_676 . . . ?
C2 Pt1 Pt2 C1 53.3(9) 2_676 . . 2_676 ?
C2 Pt1 Pt2 C1 -140.9(11) . . . 2_676 ?
C2 Pt1 Pt2 C3 -84.4(5) 2_676 . . . ?
C2 Pt1 Pt2 C3 83.8(5) 2_676 . . 2_676 ?
C2 Pt1 Pt2 C3 -110.5(6) . . . 2_676 ?
C2 Pt1 Pt2 C3 81.3(6) . . . . ?
C2 Pt1 Pt2 C2 -165.7(2) 2_676 . . . ?
C2 Pt1 Pt2 C2 165.7(2) . . . 2_676 ?
C2 Pt1 Pt2 Pt2 117.8(7) . . . 2_676 ?
C2 Pt1 Pt2 Pt2 -47.9(6) 2_676 . . 2_676 ?
C4 Pt1 Pt2 Pt1 -51.4(6) 2_676 . . 2_676 ?
C4 Pt1 Pt2 Pt1 114.1(6) . . . 2_676 ?
C4 Pt1 Pt2 W1 42.4(4) . . . . ?
C4 Pt1 Pt2 W1 -123.1(3) 2_676 . . . ?
C4 Pt1 Pt2 W1 -152.2(5) . . . 2_676 ?
C4 Pt1 Pt2 W1 42.3(4) 2_676 . . 2_676 ?
C4 Pt1 Pt2 C1 49.9(10) 2_676 . . 2_676 ?
C4 Pt1 Pt2 C1 -144.6(11) . . . 2_676 ?
C4 Pt1 Pt2 C3 -87.8(4) 2_676 . . . ?
C4 Pt1 Pt2 C3 -114.1(5) . . . 2_676 ?
C4 Pt1 Pt2 C3 80.4(4) 2_676 . . 2_676 ?
C4 Pt1 Pt2 C3 77.7(5) . . . . ?
C4 Pt1 Pt2 C4 165.5(2) . . . 2_676 ?
C4 Pt1 Pt2 C4 -165.5(2) 2_676 . . . ?
C4 Pt1 Pt2 Pt2 -51.4(6) 2_676 . . 2_676 ?
C4 Pt1 Pt2 Pt2 114.1(6) . . . 2_676 ?
Pt2 Pt1 Pt2 Pt1 0.000(2) 2_676 . . 2_676 ?
Pt2 Pt1 Pt2 W1 -71.7(4) 2_676 . . . ?
Pt2 Pt1 Pt2 W1 93.7(5) 2_676 . . 2_676 ?
Pt2 Pt1 Pt2 C1 101.3(11) 2_676 . . 2_676 ?
Pt2 Pt1 Pt2 C3 -36.5(4) 2_676 . . . ?
Pt2 Pt1 Pt2 C3 131.7(5) 2_676 . . 2_676 ?
Pt2 Pt1 Pt2 C2 47.9(6) 2_676 . . 2_676 ?
Pt2 Pt1 Pt2 C2 -117.8(7) 2_676 . . . ?
Pt2 Pt1 Pt2 C4 -114.1(6) 2_676 . . . ?
Pt2 Pt1 Pt2 C4 51.4(6) 2_676 . . 2_676 ?
Pt2 C3 O2 Pt1 -7.99(17) . . . 2_676 ?
Pt2 C3 O2 Pt1 13.6(3) 2_676 . . 2_676 ?


_ins_header                      
;
TITL EN001_facesraw in P1 
REM P1 (#1 in standard setting)
CELL 1.54184  10.427524  10.673459  11.334016  73.2744  64.0827  83.1089
ZERR    1.00   0.000657   0.000719   0.000853   0.0063   0.0068   0.0054
LATT -1
SFAC C H B N O Cl W Pt
UNIT 36.00 47.00 2.00 12.00 4.00 2.00 2.00 1.00
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 1.292
_oxdiff_exptl_absorpt_empirical_full_min 0.746



_publcif_funding_html            
;
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3, n-hexane'
####################################################################### 
# 
# 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_co24_wcbr_aucl_scale
_database_code_depnum_ccdc_archive 'CCDC 2033040'
loop_
_audit_author_name
_audit_author_address
'Liam K. Burt'
;Australian National University (ANU)
Australia
;
_audit_update_record             
;
2022-05-15 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_audit_creation_date             2020-09-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H22 Au B Br Cl N6 O2 W'
_chemical_formula_sum            'C18 H22 Au B Br Cl N6 O2 W'
_chemical_formula_weight         861.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H43 B1 N6 O2 Si1 Cl1 W1 Au1'
_chemical_oxdiff_usercomment     'DCM hex'
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'
Au Au -4.4197 7.2980 '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'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   25.3829(4)
_cell_length_b                   10.99020(10)
_cell_length_c                   19.8684(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.856(2)
_cell_angle_gamma                90
_cell_volume                     5275.57(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19131
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      71.9460
_cell_measurement_theta_min      4.4030
_shelx_estimated_absorpt_T_max   0.400
_shelx_estimated_absorpt_T_min   0.080
_exptl_absorpt_coefficient_mu    21.163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    2.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3184
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-15 0 -1 0.0332
16 1 0 0.0323
3 4 -11 0.1016
-4 -4 11 0.1180
-2 6 8 0.0794
-16 -1 3 0.0333
-16 0 4 0.0272
16 0 -4 0.0255
-2 -6 -6 0.0681

_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.053
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
-14.9812 0.0018 -1.0179 0.0563 0.3011 -0.9350
15.9799 0.9977 0.0183 -0.0971 -0.1611 1.0116
3.0036 3.9975 -11.0005 0.2291 0.9833 0.1712
-4.0025 -3.9974 10.9993 -0.2291 -0.9671 -0.2328
-2.0140 5.9987 7.9953 -1.0291 0.1558 0.1137
-15.9832 -0.9975 2.9822 -0.0711 -0.0133 -0.9801
-15.9856 0.0022 3.9817 -0.2239 0.0266 -0.9441
15.9856 -0.0022 -3.9817 0.2239 -0.0266 0.9441
-1.9835 -5.9981 -5.9997 0.9171 -0.2073 -0.3392

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31402
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.030
_diffrn_reflns_theta_min         4.420
_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 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  31.00   1.00    1.00    --  -36.03  57.00-180.00   84
  2  ω   -107.00  -7.00   1.00    1.00    --  -36.03 -19.00   4.00  100
  3  ω   -103.00 -19.00   1.00    1.00    --  -36.03 -57.00 -60.00   84
  4  ω     23.00  89.00   1.00    1.00    --   36.03-125.00  60.00   66
  5  ω     23.00  89.00   1.00    1.00    --   36.03-125.00 -90.00   66
  6  ω     57.00 151.00   1.00    2.00    --  107.33 178.00 120.00   94
  7  ω     41.00 112.00   1.00    2.00    --  107.33-111.00-150.00   71
  8  ω     40.00 131.00   1.00    2.00    --  107.33 -77.00-150.00   91
  9  ω     40.00 121.00   1.00    2.00    --  107.33 -45.00  60.00   81
 10  ω    101.00 172.00   1.00    2.00    --  107.33  77.00-150.00   71
 11  ω     39.00 121.00   1.00    2.00    --  107.33 -45.00-150.00   82
 12  ω     38.00 175.00   1.00    2.00    --  107.33   0.00   0.00  137
 13  ω    119.00 163.00   1.00    2.00    --  107.33 111.00 120.00   44
 14  ω     59.00 115.00   1.00    2.00    --  107.33 -30.00 120.00   56
 15  ω     38.00 110.00   1.00    2.00    --  107.33 -95.00  60.00   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      0.0000393000
_diffrn_orient_matrix_UB_12      -0.0968771000
_diffrn_orient_matrix_UB_13      -0.0560220000
_diffrn_orient_matrix_UB_21      -0.0161365000
_diffrn_orient_matrix_UB_22      0.0980666000
_diffrn_orient_matrix_UB_23      -0.0581571000
_diffrn_orient_matrix_UB_31      0.0616981000
_diffrn_orient_matrix_UB_32      0.0255668000
_diffrn_orient_matrix_UB_33      0.0105771000
_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                9259
_reflns_number_total             10375
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.811
_refine_diff_density_min         -1.913
_refine_diff_density_rms         0.278
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         10375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.059
_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)+(0.0656P)²+80.3361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1366
_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. Uiso/Uaniso restraints and constraints
Uanis(O2A) = Uanis(O2)
Uanis(B1) = Uanis(B1A)
Uanis(N3) = Uanis(N1)
3.a Ternary CH refined with riding coordinates:
 B1(H1)
3.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C11A(H11A), C6A(H6A), C11(H11), C16A(H16A), C6(H6)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C13A(H13D,H13E,H13F), C9A(H9AA,H9AB,
 H9AC), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C14A(H14D,H14E,H14F), C4(H4A,
 H4B,H4C), C18A(H18D,H18E,H18F), C4A(H4AA,H4AB,H4AC), C8A(H8AA,H8AB,H8AC),
 C8(H8A,H8B,H8C)
;
_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
Au1 Au 0.48582(2) 0.81636(3) 0.59058(2) 0.01889(10) Uani 1 1 d . . . . .
W1 W 0.37557(2) 0.80279(3) 0.58523(2) 0.01540(10) Uani 1 1 d . . . . .
Au1A Au 0.01524(2) 0.17472(4) 0.60118(2) 0.02216(11) Uani 1 1 d . . . . .
W1A W 0.12466(2) 0.17092(4) 0.68725(2) 0.01689(11) Uani 1 1 d . . . . .
Br1 Br 0.42243(4) 1.06907(9) 0.51153(6) 0.0274(2) Uani 1 1 d . . . . .
Br1A Br 0.07548(5) -0.07808(10) 0.56480(6) 0.0301(2) Uani 1 1 d . . . . .
Cl1 Cl 0.56916(9) 0.7187(2) 0.62266(15) 0.0313(5) Uani 1 1 d . . . . .
Cl1A Cl -0.06591(10) 0.2829(2) 0.56605(15) 0.0345(6) Uani 1 1 d . . . . .
N1 N 0.3001(3) 0.7246(7) 0.6024(4) 0.0177(10) Uani 1 1 d . . . . .
N3 N 0.4123(3) 0.7864(7) 0.7005(4) 0.0177(10) Uani 1 1 d . . . . .
O2 O 0.3169(3) 0.8112(8) 0.4204(4) 0.0333(12) Uani 1 1 d . . . . .
O2A O 0.1910(3) 0.1592(8) 0.5766(4) 0.0333(12) Uani 1 1 d . . . . .
N3A N 0.0861(3) 0.1848(7) 0.7727(4) 0.0179(15) Uani 1 1 d . . . . .
O1 O 0.3200(3) 1.0508(7) 0.6041(4) 0.0328(17) Uani 1 1 d . . . . .
N2 N 0.3073(3) 0.6342(7) 0.6523(5) 0.0246(17) Uani 1 1 d . . . . .
N1A N 0.2007(3) 0.2329(7) 0.7665(4) 0.0182(15) Uani 1 1 d . . . . .
O1A O 0.1727(4) -0.0880(7) 0.7404(5) 0.042(2) Uani 1 1 d . . . . .
N4 N 0.4026(4) 0.6832(7) 0.7338(4) 0.0212(16) Uani 1 1 d . . . . .
N4A N 0.0973(3) 0.2848(7) 0.8166(4) 0.0199(15) Uani 1 1 d . . . . .
N5 N 0.3971(3) 0.6081(7) 0.5831(4) 0.0216(16) Uani 1 1 d . . . . .
N6A N 0.1164(3) 0.4397(7) 0.7338(4) 0.0212(16) Uani 1 1 d . . . . .
N5A N 0.1093(3) 0.3695(7) 0.6742(4) 0.0204(15) Uani 1 1 d . . . . .
N6 N 0.3911(3) 0.5331(7) 0.6348(4) 0.0202(15) Uani 1 1 d . . . . .
N2A N 0.1949(3) 0.3169(7) 0.8152(4) 0.0201(16) Uani 1 1 d . . . . .
C16 C 0.4515(5) 0.8065(10) 0.8177(6) 0.029(2) Uani 1 1 d . . . . .
H16 H 0.470968 0.838393 0.861690 0.035 Uiso 1 1 calc R U . . .
C9 C 0.4263(5) 0.5865(10) 0.4736(6) 0.031(2) Uani 1 1 d . . . . .
H9A H 0.395786 0.634430 0.445749 0.047 Uiso 1 1 calc R U . . .
H9B H 0.432158 0.519057 0.445974 0.047 Uiso 1 1 calc R U . . .
H9C H 0.459097 0.635848 0.487817 0.047 Uiso 1 1 calc R U . . .
C10 C 0.4138(4) 0.5399(9) 0.5378(5) 0.025(2) Uani 1 1 d . . . . .
C15 C 0.4419(4) 0.8633(10) 0.7504(5) 0.027(2) Uani 1 1 d . . . . .
C3 C 0.3358(4) 0.8034(9) 0.4802(5) 0.0212(18) Uani 1 1 d . . . . .
C11A C 0.0412(5) 0.1666(10) 0.8524(6) 0.029(2) Uani 1 1 d . . . . .
H11A H 0.018194 0.136317 0.876966 0.035 Uiso 1 1 calc R U . . .
C10A C 0.0528(4) 0.1124(9) 0.7957(5) 0.024(2) Uani 1 1 d . . . . .
C1 C 0.4176(3) 0.9234(8) 0.5552(5) 0.0205(18) Uani 1 1 d . . . . .
C17 C 0.4259(5) 0.6944(10) 0.8042(6) 0.028(2) Uani 1 1 d . . . . .
C2 C 0.3392(4) 0.9624(8) 0.5978(5) 0.0197(18) Uani 1 1 d . . . . .
C2A C 0.1552(5) 0.0034(10) 0.7224(5) 0.029(2) Uani 1 1 d . . . . .
C18 C 0.4226(5) 0.5988(12) 0.8564(6) 0.036(3) Uani 1 1 d . . . . .
H18A H 0.384579 0.585270 0.853328 0.054 Uiso 1 1 calc R U . . .
H18B H 0.442695 0.625349 0.903297 0.054 Uiso 1 1 calc R U . . .
H18C H 0.438448 0.524410 0.846122 0.054 Uiso 1 1 calc R U . . .
C1A C 0.0823(4) 0.0600(9) 0.6203(5) 0.025(2) Uani 1 1 d . . . . .
C13A C 0.0745(4) 0.3681(10) 0.9206(5) 0.029(2) Uani 1 1 d . . . . .
H13D H 0.111367 0.368394 0.953204 0.044 Uiso 1 1 calc R U . . .
H13E H 0.048566 0.349704 0.945540 0.044 Uiso 1 1 calc R U . . .
H13F H 0.066327 0.446754 0.898857 0.044 Uiso 1 1 calc R U . . .
C9A C 0.0322(4) -0.0077(10) 0.7632(6) 0.030(2) Uani 1 1 d . . . . .
H9AA H 0.010514 0.003926 0.714727 0.045 Uiso 1 1 calc R U . . .
H9AB H 0.009719 -0.044728 0.788581 0.045 Uiso 1 1 calc R U . . .
H9AC H 0.063077 -0.059686 0.765354 0.045 Uiso 1 1 calc R U . . .
C14 C 0.4592(5) 0.9870(10) 0.7368(6) 0.033(2) Uani 1 1 d . . . . .
H14A H 0.476458 0.983640 0.700093 0.049 Uiso 1 1 calc R U . . .
H14B H 0.484991 1.018688 0.779212 0.049 Uiso 1 1 calc R U . . .
H14C H 0.427320 1.039068 0.722260 0.049 Uiso 1 1 calc R U . . .
C12 C 0.4037(4) 0.4173(9) 0.6229(6) 0.026(2) Uani 1 1 d . . . . .
C6A C 0.2833(4) 0.2674(10) 0.8462(6) 0.029(2) Uani 1 1 d . . . . .
H6A H 0.320997 0.263505 0.870261 0.035 Uiso 1 1 calc R U . . .
C11 C 0.4183(5) 0.4187(9) 0.5607(6) 0.030(2) Uani 1 1 d . . . . .
H11 H 0.428869 0.352424 0.538791 0.035 Uiso 1 1 calc R U . . .
C12A C 0.0705(4) 0.2745(10) 0.8652(5) 0.025(2) Uani 1 1 d . . . . .
C3A C 0.1677(5) 0.1670(10) 0.6163(6) 0.030(2) Uani 1 1 d . . . . .
C15A C 0.0944(4) 0.4436(10) 0.6178(5) 0.025(2) Uani 1 1 d . . . . .
C5A C 0.2542(4) 0.2009(9) 0.7853(5) 0.0229(19) Uani 1 1 d . . . . .
C13 C 0.4011(5) 0.3112(10) 0.6693(7) 0.038(3) Uani 1 1 d . . . . .
H13A H 0.428318 0.321300 0.714716 0.058 Uiso 1 1 calc R U . . .
H13B H 0.408313 0.237401 0.647886 0.058 Uiso 1 1 calc R U . . .
H13C H 0.364911 0.307130 0.675070 0.058 Uiso 1 1 calc R U . . .
C17A C 0.1048(4) 0.5575(9) 0.7150(6) 0.026(2) Uani 1 1 d . . . . .
C7A C 0.2444(4) 0.3391(9) 0.8625(5) 0.025(2) Uani 1 1 d . . . . .
C14A C 0.0817(5) 0.4057(11) 0.5434(6) 0.036(2) Uani 1 1 d . . . . .
H14D H 0.102160 0.333365 0.540728 0.054 Uiso 1 1 calc R U . . .
H14E H 0.091933 0.469545 0.516806 0.054 Uiso 1 1 calc R U . . .
H14F H 0.042799 0.389699 0.524113 0.054 Uiso 1 1 calc R U . . .
C5 C 0.2454(4) 0.7479(10) 0.5782(5) 0.026(2) Uani 1 1 d . . . . .
C4 C 0.2200(4) 0.8415(11) 0.5214(7) 0.037(3) Uani 1 1 d . . . . .
H4A H 0.230573 0.921607 0.539870 0.056 Uiso 1 1 calc R U . . .
H4B H 0.180428 0.834267 0.507059 0.056 Uiso 1 1 calc R U . . .
H4C H 0.232959 0.827746 0.481461 0.056 Uiso 1 1 calc R U . . .
C16A C 0.0916(4) 0.5624(10) 0.6436(6) 0.031(2) Uani 1 1 d . . . . .
H16A H 0.082266 0.632306 0.616093 0.037 Uiso 1 1 calc R U . . .
C18A C 0.1090(6) 0.6564(10) 0.7684(7) 0.040(3) Uani 1 1 d . . . . .
H18D H 0.082438 0.641964 0.793075 0.060 Uiso 1 1 calc R U . . .
H18E H 0.101653 0.733585 0.744824 0.060 Uiso 1 1 calc R U . . .
H18F H 0.145584 0.656761 0.801607 0.060 Uiso 1 1 calc R U . . .
B1A B 0.1387(4) 0.3800(10) 0.8078(6) 0.0210(14) Uani 1 1 d . . . . .
C7 C 0.2586(5) 0.6036(11) 0.6581(7) 0.036(3) Uani 1 1 d . . . . .
C4A C 0.2800(5) 0.1137(13) 0.7460(7) 0.042(3) Uani 1 1 d . . . . .
H4AA H 0.272501 0.031576 0.756809 0.063 Uiso 1 1 calc R U . . .
H4AB H 0.319272 0.126570 0.759967 0.063 Uiso 1 1 calc R U . . .
H4AC H 0.264627 0.127299 0.696015 0.063 Uiso 1 1 calc R U . . .
B1 B 0.3655(4) 0.5814(10) 0.6904(6) 0.0210(14) Uani 1 1 d . . . . .
H1 H 0.362318 0.515036 0.721923 0.025 Uiso 1 1 calc R U . . .
C6 C 0.2187(5) 0.6725(11) 0.6108(7) 0.038(3) Uani 1 1 d . . . . .
H6 H 0.180663 0.668154 0.602714 0.046 Uiso 1 1 calc R U . . .
C8A C 0.2529(5) 0.4266(12) 0.9224(6) 0.041(3) Uani 1 1 d . . . . .
H8AA H 0.239193 0.505214 0.904287 0.061 Uiso 1 1 calc R U . . .
H8AB H 0.291704 0.432265 0.947662 0.061 Uiso 1 1 calc R U . . .
H8AC H 0.233359 0.398377 0.953799 0.061 Uiso 1 1 calc R U . . .
C8 C 0.2515(6) 0.5019(16) 0.7062(9) 0.066(5) Uani 1 1 d . . . . .
H8A H 0.272783 0.432522 0.700631 0.099 Uiso 1 1 calc R U . . .
H8B H 0.213154 0.479889 0.694050 0.099 Uiso 1 1 calc R U . . .
H8C H 0.264211 0.528915 0.754492 0.099 Uiso 1 1 calc R U . . .
H1A H 0.148(5) 0.449(12) 0.847(7) 0.03(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 W1 2.7717(5) . ?
Au1 Cl1 2.282(2) . ?
Au1 C1 2.033(8) . ?
W1 N1 2.218(7) . ?
W1 N3 2.200(7) . ?
W1 N5 2.212(8) . ?
W1 C3 2.021(9) . ?
W1 C1 1.908(10) . ?
W1 C2 2.032(9) . ?
Au1A W1A 2.7798(6) . ?
Au1A Cl1A 2.294(2) . ?
Au1A C1A 2.058(9) . ?
W1A N3A 2.210(7) . ?
W1A N1A 2.191(7) . ?
W1A N5A 2.219(8) . ?
W1A C2A 2.036(11) . ?
W1A C1A 1.880(11) . ?
W1A C3A 2.033(12) . ?
Br1 C1 1.843(10) . ?
Br1A C1A 1.853(11) . ?
N1 N2 1.376(11) . ?
N1 C5 1.348(12) . ?
N3 N4 1.373(10) . ?
N3 C15 1.344(13) . ?
O2 C3 1.140(12) . ?
O2A C3A 1.124(14) . ?
N3A N4A 1.378(11) . ?
N3A C10A 1.338(12) . ?
O1 C2 1.112(12) . ?
N2 C7 1.320(14) . ?
N2 B1 1.551(13) . ?
N1A N2A 1.377(10) . ?
N1A C5A 1.341(12) . ?
O1A C2A 1.113(13) . ?
N4 C17 1.346(14) . ?
N4 B1 1.544(13) . ?
N4A C12A 1.346(13) . ?
N4A B1A 1.531(12) . ?
N5 N6 1.361(11) . ?
N5 C10 1.336(13) . ?
N6A N5A 1.379(11) . ?
N6A C17A 1.355(13) . ?
N6A B1A 1.548(13) . ?
N5A C15A 1.341(13) . ?
N6 C12 1.351(13) . ?
N6 B1 1.538(13) . ?
N2A C7A 1.340(13) . ?
N2A B1A 1.553(13) . ?
C16 H16 0.9300 . ?
C16 C15 1.428(14) . ?
C16 C17 1.380(16) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C10 1.496(15) . ?
C10 C11 1.401(14) . ?
C15 C14 1.479(15) . ?
C11A H11A 0.9300 . ?
C11A C10A 1.383(15) . ?
C11A C12A 1.382(15) . ?
C10A C9A 1.492(14) . ?
C17 C18 1.498(14) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C13A C12A 1.487(14) . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C12 C11 1.395(15) . ?
C12 C13 1.500(14) . ?
C6A H6A 0.9300 . ?
C6A C5A 1.412(14) . ?
C6A C7A 1.378(15) . ?
C11 H11 0.9300 . ?
C15A C14A 1.474(15) . ?
C15A C16A 1.412(15) . ?
C5A C4A 1.508(14) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C17A C16A 1.355(16) . ?
C17A C18A 1.500(15) . ?
C7A C8A 1.493(15) . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
C5 C4 1.516(14) . ?
C5 C6 1.355(15) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C16A H16A 0.9300 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
B1A H1A 1.06(13) . ?
C7 C6 1.378(16) . ?
C7 C8 1.517(15) . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
B1 H1 0.9800 . ?
C6 H6 0.9300 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Au1 W1 145.48(7) . . ?
C1 Au1 W1 43.5(3) . . ?
C1 Au1 Cl1 171.0(3) . . ?
N1 W1 Au1 157.5(2) . . ?
N3 W1 Au1 82.20(19) . . ?
N3 W1 N1 85.3(3) . . ?
N3 W1 N5 85.0(3) . . ?
N5 W1 Au1 78.5(2) . . ?
N5 W1 N1 81.8(3) . . ?
C3 W1 Au1 102.6(3) . . ?
C3 W1 N1 88.8(3) . . ?
C3 W1 N3 173.6(3) . . ?
C3 W1 N5 91.8(3) . . ?
C3 W1 C2 91.3(4) . . ?
C1 W1 Au1 47.2(2) . . ?
C1 W1 N1 155.3(3) . . ?
C1 W1 N3 106.5(3) . . ?
C1 W1 N5 120.1(3) . . ?
C1 W1 C3 79.9(4) . . ?
C1 W1 C2 75.9(3) . . ?
C2 W1 Au1 116.1(3) . . ?
C2 W1 N1 82.5(3) . . ?
C2 W1 N3 90.4(3) . . ?
C2 W1 N5 164.0(3) . . ?
Cl1A Au1A W1A 146.05(7) . . ?
C1A Au1A W1A 42.6(3) . . ?
C1A Au1A Cl1A 171.3(3) . . ?
N3A W1A Au1A 82.9(2) . . ?
N3A W1A N5A 85.4(3) . . ?
N1A W1A Au1A 158.5(2) . . ?
N1A W1A N3A 85.8(3) . . ?
N1A W1A N5A 82.1(3) . . ?
N5A W1A Au1A 78.9(2) . . ?
C2A W1A Au1A 115.3(3) . . ?
C2A W1A N3A 90.6(4) . . ?
C2A W1A N1A 82.9(4) . . ?
C2A W1A N5A 164.7(4) . . ?
C1A W1A Au1A 47.8(3) . . ?
C1A W1A N3A 107.2(3) . . ?
C1A W1A N1A 153.7(3) . . ?
C1A W1A N5A 120.9(3) . . ?
C1A W1A C2A 74.4(4) . . ?
C1A W1A C3A 79.0(4) . . ?
C3A W1A Au1A 102.8(3) . . ?
C3A W1A N3A 173.6(4) . . ?
C3A W1A N1A 87.9(4) . . ?
C3A W1A N5A 93.0(4) . . ?
C3A W1A C2A 89.4(4) . . ?
N2 N1 W1 117.5(6) . . ?
C5 N1 W1 135.7(6) . . ?
C5 N1 N2 106.7(7) . . ?
N4 N3 W1 119.2(6) . . ?
C15 N3 W1 132.8(7) . . ?
C15 N3 N4 107.9(8) . . ?
N4A N3A W1A 119.1(5) . . ?
C10A N3A W1A 134.1(6) . . ?
C10A N3A N4A 106.7(7) . . ?
N1 N2 B1 121.2(7) . . ?
C7 N2 N1 109.1(8) . . ?
C7 N2 B1 129.7(8) . . ?
N2A N1A W1A 117.0(6) . . ?
C5A N1A W1A 135.4(7) . . ?
C5A N1A N2A 107.2(7) . . ?
N3 N4 B1 119.9(8) . . ?
C17 N4 N3 109.7(8) . . ?
C17 N4 B1 130.2(8) . . ?
N3A N4A B1A 119.2(7) . . ?
C12A N4A N3A 109.6(8) . . ?
C12A N4A B1A 131.0(8) . . ?
N6 N5 W1 119.1(6) . . ?
C10 N5 W1 133.3(6) . . ?
C10 N5 N6 107.6(8) . . ?
N5A N6A B1A 119.5(8) . . ?
C17A N6A N5A 109.6(8) . . ?
C17A N6A B1A 130.7(8) . . ?
N6A N5A W1A 118.5(6) . . ?
C15A N5A W1A 133.6(7) . . ?
C15A N5A N6A 107.9(8) . . ?
N5 N6 B1 120.2(8) . . ?
C12 N6 N5 110.6(8) . . ?
C12 N6 B1 128.7(8) . . ?
N1A N2A B1A 121.6(8) . . ?
C7A N2A N1A 109.7(8) . . ?
C7A N2A B1A 128.5(8) . . ?
C15 C16 H16 127.1 . . ?
C17 C16 H16 127.1 . . ?
C17 C16 C15 105.8(9) . . ?
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 . . ?
N5 C10 C9 125.3(9) . . ?
N5 C10 C11 108.9(9) . . ?
C11 C10 C9 125.8(9) . . ?
N3 C15 C16 108.2(9) . . ?
N3 C15 C14 125.0(9) . . ?
C16 C15 C14 126.8(9) . . ?
O2 C3 W1 173.9(9) . . ?
C10A C11A H11A 126.8 . . ?
C12A C11A H11A 126.8 . . ?
C12A C11A C10A 106.4(9) . . ?
N3A C10A C11A 109.7(9) . . ?
N3A C10A C9A 123.5(9) . . ?
C11A C10A C9A 126.8(9) . . ?
W1 C1 Au1 89.3(4) . . ?
Br1 C1 Au1 119.5(5) . . ?
Br1 C1 W1 151.1(5) . . ?
N4 C17 C16 108.4(9) . . ?
N4 C17 C18 123.7(10) . . ?
C16 C17 C18 127.9(10) . . ?
O1 C2 W1 178.7(8) . . ?
O1A C2A W1A 178.1(11) . . ?
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 . . ?
W1A C1A Au1A 89.7(4) . . ?
Br1A C1A Au1A 118.1(5) . . ?
Br1A C1A W1A 151.8(5) . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
C10A C9A H9AA 109.5 . . ?
C10A C9A H9AB 109.5 . . ?
C10A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C12 C11 106.6(9) . . ?
N6 C12 C13 124.6(10) . . ?
C11 C12 C13 128.8(10) . . ?
C5A C6A H6A 127.1 . . ?
C7A C6A H6A 127.1 . . ?
C7A C6A C5A 105.8(9) . . ?
C10 C11 H11 126.8 . . ?
C12 C11 C10 106.4(9) . . ?
C12 C11 H11 126.8 . . ?
N4A C12A C11A 107.5(9) . . ?
N4A C12A C13A 122.5(9) . . ?
C11A C12A C13A 129.9(10) . . ?
O2A C3A W1A 176.8(10) . . ?
N5A C15A C14A 125.8(10) . . ?
N5A C15A C16A 107.0(9) . . ?
C16A C15A C14A 127.2(10) . . ?
N1A C5A C6A 108.8(8) . . ?
N1A C5A C4A 125.9(9) . . ?
C6A C5A C4A 125.2(9) . . ?
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 . . ?
N6A C17A C16A 106.9(9) . . ?
N6A C17A C18A 122.2(10) . . ?
C16A C17A C18A 130.8(10) . . ?
N2A C7A C6A 108.4(9) . . ?
N2A C7A C8A 123.5(10) . . ?
C6A C7A C8A 128.1(10) . . ?
C15A C14A H14D 109.5 . . ?
C15A C14A H14E 109.5 . . ?
C15A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
N1 C5 C4 123.4(9) . . ?
N1 C5 C6 109.0(9) . . ?
C6 C5 C4 127.5(10) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C15A C16A H16A 125.7 . . ?
C17A C16A C15A 108.6(9) . . ?
C17A C16A H16A 125.7 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
N4A B1A N6A 109.5(8) . . ?
N4A B1A N2A 109.1(8) . . ?
N4A B1A H1A 114(7) . . ?
N6A B1A N2A 109.7(8) . . ?
N6A B1A H1A 109(7) . . ?
N2A B1A H1A 105(7) . . ?
N2 C7 C6 108.2(10) . . ?
N2 C7 C8 122.5(11) . . ?
C6 C7 C8 129.2(11) . . ?
C5A C4A H4AA 109.5 . . ?
C5A C4A H4AB 109.5 . . ?
C5A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
N2 B1 H1 109.8 . . ?
N4 B1 N2 109.1(8) . . ?
N4 B1 H1 109.8 . . ?
N6 B1 N2 109.1(8) . . ?
N6 B1 N4 109.4(7) . . ?
N6 B1 H1 109.8 . . ?
C5 C6 C7 106.9(10) . . ?
C5 C6 H6 126.5 . . ?
C7 C6 H6 126.5 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

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 176.5(8) . . . . ?
W1 N1 N2 B1 -5.2(11) . . . . ?
W1 N1 C5 C4 5.3(17) . . . . ?
W1 N1 C5 C6 -176.8(8) . . . . ?
W1 N3 N4 C17 -176.5(6) . . . . ?
W1 N3 N4 B1 -1.0(10) . . . . ?
W1 N3 C15 C16 175.9(7) . . . . ?
W1 N3 C15 C14 -1.8(16) . . . . ?
W1 N5 N6 C12 177.1(6) . . . . ?
W1 N5 N6 B1 4.6(11) . . . . ?
W1 N5 C10 C9 4.4(16) . . . . ?
W1 N5 C10 C11 -176.4(7) . . . . ?
Au1A W1A C1A Br1A 170.2(14) . . . . ?
W1A N3A N4A C12A -179.1(6) . . . . ?
W1A N3A N4A B1A -3.4(11) . . . . ?
W1A N3A C10A C11A 179.7(7) . . . . ?
W1A N3A C10A C9A -0.6(15) . . . . ?
W1A N1A N2A C7A 175.9(6) . . . . ?
W1A N1A N2A B1A -9.2(11) . . . . ?
W1A N1A C5A C6A -173.9(7) . . . . ?
W1A N1A C5A C4A 9.3(17) . . . . ?
W1A N5A C15A C14A 2.2(15) . . . . ?
W1A N5A C15A C16A -179.6(7) . . . . ?
N1 N2 C7 C6 1.1(14) . . . . ?
N1 N2 C7 C8 176.9(13) . . . . ?
N1 N2 B1 N4 63.0(11) . . . . ?
N1 N2 B1 N6 -56.4(11) . . . . ?
N1 C5 C6 C7 2.0(15) . . . . ?
N3 N4 C17 C16 -0.1(11) . . . . ?
N3 N4 C17 C18 179.1(9) . . . . ?
N3 N4 B1 N2 -58.9(10) . . . . ?
N3 N4 B1 N6 60.4(11) . . . . ?
N3A W1A C1A Au1A 62.9(4) . . . . ?
N3A W1A C1A Br1A -126.9(11) . . . . ?
N3A N4A C12A C11A -0.4(12) . . . . ?
N3A N4A C12A C13A 179.7(9) . . . . ?
N3A N4A B1A N6A 63.2(11) . . . . ?
N3A N4A B1A N2A -56.9(11) . . . . ?
N2 N1 C5 C4 -179.2(10) . . . . ?
N2 N1 C5 C6 -1.3(13) . . . . ?
N2 C7 C6 C5 -1.9(16) . . . . ?
N1A W1A C1A Au1A 179.8(5) . . . . ?
N1A W1A C1A Br1A -10.0(18) . . . . ?
N1A N2A C7A C6A -1.3(11) . . . . ?
N1A N2A C7A C8A 179.7(10) . . . . ?
N1A N2A B1A N4A 66.2(11) . . . . ?
N1A N2A B1A N6A -53.8(11) . . . . ?
N4 N3 C15 C16 0.2(11) . . . . ?
N4 N3 C15 C14 -177.5(10) . . . . ?
N4A N3A C10A C11A 1.9(11) . . . . ?
N4A N3A C10A C9A -178.4(9) . . . . ?
N5 N6 C12 C11 -0.1(11) . . . . ?
N5 N6 C12 C13 -179.6(10) . . . . ?
N5 N6 B1 N2 56.6(11) . . . . ?
N5 N6 B1 N4 -62.6(11) . . . . ?
N5 C10 C11 C12 -0.4(12) . . . . ?
N6A N5A C15A C14A -178.9(9) . . . . ?
N6A N5A C15A C16A -0.7(10) . . . . ?
N6A C17A C16A C15A 0.9(12) . . . . ?
N5A W1A C1A Au1A -32.0(5) . . . . ?
N5A W1A C1A Br1A 138.2(11) . . . . ?
N5A N6A C17A C16A -1.3(11) . . . . ?
N5A N6A C17A C18A -179.7(9) . . . . ?
N5A N6A B1A N4A -63.9(10) . . . . ?
N5A N6A B1A N2A 55.8(11) . . . . ?
N5A C15A C16A C17A -0.1(11) . . . . ?
N6 N5 C10 C9 -178.9(9) . . . . ?
N6 N5 C10 C11 0.3(11) . . . . ?
N6 C12 C11 C10 0.3(12) . . . . ?
N2A N1A C5A C6A -1.2(11) . . . . ?
N2A N1A C5A C4A -178.0(11) . . . . ?
C9 C10 C11 C12 178.9(10) . . . . ?
C10 N5 N6 C12 -0.2(11) . . . . ?
C10 N5 N6 B1 -172.6(8) . . . . ?
C15 N3 N4 C17 -0.1(11) . . . . ?
C15 N3 N4 B1 175.4(8) . . . . ?
C15 C16 C17 N4 0.2(12) . . . . ?
C15 C16 C17 C18 -179.0(11) . . . . ?
C10A N3A N4A C12A -1.0(11) . . . . ?
C10A N3A N4A B1A 174.7(8) . . . . ?
C10A C11A C12A N4A 1.5(12) . . . . ?
C10A C11A C12A C13A -178.5(11) . . . . ?
C17 N4 B1 N2 115.5(11) . . . . ?
C17 N4 B1 N6 -125.2(10) . . . . ?
C17 C16 C15 N3 -0.2(12) . . . . ?
C17 C16 C15 C14 177.5(11) . . . . ?
C2A W1A C1A Au1A 148.6(5) . . . . ?
C2A W1A C1A Br1A -41.2(11) . . . . ?
C12 N6 B1 N2 -114.3(10) . . . . ?
C12 N6 B1 N4 126.4(10) . . . . ?
C12A N4A B1A N6A -122.2(11) . . . . ?
C12A N4A B1A N2A 117.7(11) . . . . ?
C12A C11A C10A N3A -2.1(12) . . . . ?
C12A C11A C10A C9A 178.2(10) . . . . ?
C3A W1A C1A Au1A -118.9(4) . . . . ?
C3A W1A C1A Br1A 51.3(12) . . . . ?
C5A N1A N2A C7A 1.6(11) . . . . ?
C5A N1A N2A B1A 176.5(8) . . . . ?
C5A C6A C7A N2A 0.6(12) . . . . ?
C5A C6A C7A C8A 179.5(11) . . . . ?
C13 C12 C11 C10 179.7(11) . . . . ?
C17A N6A N5A W1A -179.6(6) . . . . ?
C17A N6A N5A C15A 1.2(10) . . . . ?
C17A N6A B1A N4A 121.1(10) . . . . ?
C17A N6A B1A N2A -119.2(10) . . . . ?
C7A N2A B1A N4A -120.0(10) . . . . ?
C7A N2A B1A N6A 120.1(10) . . . . ?
C7A C6A C5A N1A 0.4(12) . . . . ?
C7A C6A C5A C4A 177.3(11) . . . . ?
C14A C15A C16A C17A 178.0(10) . . . . ?
C5 N1 N2 C7 0.1(12) . . . . ?
C5 N1 N2 B1 178.4(9) . . . . ?
C4 C5 C6 C7 179.8(12) . . . . ?
C18A C17A C16A C15A 179.1(10) . . . . ?
B1A N4A C12A C11A -175.4(10) . . . . ?
B1A N4A C12A C13A 4.7(17) . . . . ?
B1A N6A N5A W1A 4.4(10) . . . . ?
B1A N6A N5A C15A -174.8(8) . . . . ?
B1A N6A C17A C16A 174.1(9) . . . . ?
B1A N6A C17A C18A -4.3(16) . . . . ?
B1A N2A C7A C6A -175.8(9) . . . . ?
B1A N2A C7A C8A 5.2(16) . . . . ?
C7 N2 B1 N4 -119.1(12) . . . . ?
C7 N2 B1 N6 121.5(12) . . . . ?
B1 N2 C7 C6 -177.0(11) . . . . ?
B1 N2 C7 C8 -1(2) . . . . ?
B1 N4 C17 C16 -174.9(9) . . . . ?
B1 N4 C17 C18 4.3(17) . . . . ?
B1 N6 C12 C11 171.6(9) . . . . ?
B1 N6 C12 C13 -7.9(16) . . . . ?
C8 C7 C6 C5 -177.3(16) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 228 electrons were 
found in a volume of 704 A³ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[C6H14] per Asymmetric Unit 
which account for 200 electrons 
per unit cell.
;
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 0.245 -0.010 0.922 175.6 57.0 '1 C6H14'
2 0.245 0.510 0.422 175.6 56.9 '1 C6H14'
3 0.755 0.010 0.078 175.6 57.5 '1 C6H14'
4 0.755 0.490 0.578 175.6 57.7 '1 C6H14'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_ins_header                      
;
TITL CO24_scale in P2(1)/c 
REM P2(1)/c (#14 in standard setting)
CELL 1.54184  25.374190  10.989645  19.868488  90.0000 107.8374  90.0000
ZERR    7.00   0.000340   0.000135   0.000299   0.0000   0.0015   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2 
SFAC C H B N O Si Cl W Au
UNIT 203.00 301.00 7.00 42.00 14.00 7.00 7.00 7.00 7.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.877
_oxdiff_exptl_absorpt_empirical_full_min 0.575
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, n-hexane'
####################################################################### 
# 
# 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_lb049_faces
_database_code_depnum_ccdc_archive 'CCDC 2173040'
loop_
_audit_author_name
_audit_author_address
'Liam K. Burt'
;Australian National University (ANU)
Australia
;

_audit_update_record             
;
2022-05-15 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_publcif_datablock.id            {f9be8dc0-c2e0-47c2-aa81-cb07c8c3c1c3}
# publcif _publ_body_element loop end
# start Validation Reply Form
_vrf_PLAT171_lb049_faces         
;
PROBLEM: The CIF-Embedded .res file contains EADP records 2 Report
RESPONSE: Upon the failure of DELU/SIMU to assist, EADP was used as a last resort upon the carbonyl ligands as one
smears across a q-peak that is a likely remanant of the heavy transition metal. Attempts made towards absorption corrections, data included
was the best option.
;

# end Validation Reply Form
_audit_creation_date             2021-04-27
_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         'C18 H22 Au B Cl2 N6 O2 W, C3 H6'
_chemical_formula_sum            'C21 H28 Au B Cl2 N6 O2 W'
_chemical_formula_weight         859.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         C21H28BN6O2Cl2WAu
_chemical_oxdiff_usercomment     'THF/Cyclohex 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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   13.3472(2)
_cell_length_b                   10.47460(10)
_cell_length_c                   19.2527(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.8070(10)
_cell_angle_gamma                90
_cell_volume                     2624.69(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5031
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.5190
_cell_measurement_theta_min      4.8180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    20.463
_exptl_absorpt_correction_T_max  0.637
_exptl_absorpt_correction_T_min  0.145
_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    2.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1616
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 -2 5 0.0425
7 4 -2 0.0595
0 6 4 0.0357
0 -6 -4 0.0250
-1 -2 12 0.0130
1 1 -12 0.0245
2 -6 -5 0.0276
-2 7 2 0.0425

_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.062
_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
-8.2860 -1.6413 4.6860 0.3316 0.9402 0.0775
6.7537 4.2558 -1.9116 -0.3087 -0.8720 0.3799
-0.4215 6.3478 4.4433 -0.0677 -0.1850 0.9804
-0.3435 -6.4018 -3.9469 0.0971 0.2683 -0.9584
-0.7945 -1.9727 11.8657 -0.7872 0.6023 0.1325
0.9583 1.4250 -12.1475 0.7755 -0.5932 -0.2161
2.0575 -6.0323 -5.4675 0.0086 -0.0036 -1.0000
-1.8064 6.6138 1.8127 0.2325 -0.1809 0.9556

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9761
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.099
_diffrn_reflns_theta_min         4.543
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  66.00   1.00    1.75    --   37.05 -19.00 120.00   71
  2  ω     11.00  75.00   1.00    1.75    --   37.05 -99.00   0.00   64
  3  ω    -33.00  -6.00   1.00    1.75    --   37.05 -19.00 120.00   27
  4  ω    -18.00  64.00   1.00    1.75    --   37.05 -77.00  60.00   82
  5  ω      6.00  75.00   1.00    1.75    --   37.05 -99.00 150.00   69
  6  ω     51.00 122.00   1.00    7.10    --  111.00 -50.00-120.00   71
  7  ω     43.00 124.00   1.00    7.10    --  111.00 -38.00 -60.00   81
  8  ω    150.00 178.00   1.00    7.10    --  111.00  50.00-180.00   28
  9  ω     95.00 120.00   1.00    7.10    --  111.00  50.00-180.00   25
 10  ω     44.00 128.00   1.00    7.10    --  111.00 -50.00  30.00   84
 11  ω     41.00  99.00   1.00    7.10    --  111.00-111.00   0.00   58
 12  ω     51.00 105.00   1.00    7.10    --  111.00 -92.00  30.00   54
 13  ω     66.00 175.00   1.00    7.10    --  111.00  12.00   0.00  109
;
_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      -0.0839014000
_diffrn_orient_matrix_UB_12      0.0305722000
_diffrn_orient_matrix_UB_13      -0.0668767000
_diffrn_orient_matrix_UB_21      -0.0816782000
_diffrn_orient_matrix_UB_22      -0.0593668000
_diffrn_orient_matrix_UB_23      0.0354226000
_diffrn_orient_matrix_UB_31      -0.0173287000
_diffrn_orient_matrix_UB_32      0.1310427000
_diffrn_orient_matrix_UB_33      0.0317910000
_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                4570
_reflns_number_total             5126
_reflns_odcompleteness_completeness 99.07
_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 (Sheldrick, 2015)'
_refine_diff_density_max         1.132
_refine_diff_density_min         -1.341
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5126
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.081
_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)+(0.0413P)²+2.5566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0866
_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. Uiso/Uaniso restraints and constraints
Uanis(C3) = Uanis(C2)
Uanis(O2) = Uanis(O1)
3.a Ternary CH refined with riding coordinates:
 B1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C16(H16)
3.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)
;
_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
Au1 Au 0.58746(2) 0.17622(2) 0.60095(2) 0.03632(8) Uani 1 1 d . . . . .
W1 W 0.45966(2) 0.16563(2) 0.69768(2) 0.02960(8) Uani 1 1 d . . . . .
Cl1 Cl 0.43383(15) -0.06522(18) 0.56655(9) 0.0586(4) Uani 1 1 d . . . . .
Cl2 Cl 0.71121(12) 0.28209(17) 0.55940(9) 0.0505(3) Uani 1 1 d . . . . .
O1 O 0.2402(4) 0.1822(5) 0.6060(3) 0.0546(8) Uani 1 1 d . . . . .
O2 O 0.4198(4) -0.1132(5) 0.7420(3) 0.0546(8) Uani 1 1 d . . . . .
N1 N 0.3868(3) 0.2140(5) 0.7852(2) 0.0351(9) Uani 1 1 d . . . . .
N2 N 0.4340(3) 0.3041(5) 0.8330(3) 0.0356(10) Uani 1 1 d . . . . .
N3 N 0.4777(3) 0.3750(5) 0.6923(3) 0.0370(10) Uani 1 1 d . . . . .
N4 N 0.5182(3) 0.4395(5) 0.7542(3) 0.0414(11) Uani 1 1 d . . . . .
N5 N 0.6045(3) 0.1736(4) 0.7796(2) 0.0319(9) Uani 1 1 d . . . . .
N6 N 0.6195(3) 0.2705(5) 0.8288(2) 0.0343(9) Uani 1 1 d . . . . .
C1 C 0.4732(4) 0.0629(6) 0.6195(3) 0.0405(12) Uani 1 1 d . . . . .
C2 C 0.3102(5) 0.1813(6) 0.6355(3) 0.0409(9) Uani 1 1 d . . . . .
C3 C 0.4353(5) -0.0145(6) 0.7280(3) 0.0409(9) Uani 1 1 d . . . . .
C4 C 0.2298(5) 0.0751(8) 0.7688(4) 0.0592(19) Uani 1 1 d . . . . .
H4A H 0.225412 0.079909 0.718399 0.089 Uiso 1 1 calc GR . . . .
H4B H 0.163142 0.090094 0.778310 0.089 Uiso 1 1 calc GR . . . .
H4C H 0.253559 -0.008080 0.785784 0.089 Uiso 1 1 calc GR . . . .
C5 C 0.3036(5) 0.1744(6) 0.8061(3) 0.0396(12) Uani 1 1 d . . . . .
C6 C 0.2947(5) 0.2397(7) 0.8676(3) 0.0452(14) Uani 1 1 d . . . . .
H6 H 0.243375 0.230317 0.892918 0.054 Uiso 1 1 calc R . . . .
C7 C 0.3774(5) 0.3205(6) 0.8830(3) 0.0432(13) Uani 1 1 d . . . . .
C8 C 0.4079(6) 0.4108(8) 0.9436(4) 0.0575(18) Uani 1 1 d . . . . .
H8A H 0.474794 0.388251 0.970908 0.086 Uiso 1 1 calc GR . . . .
H8B H 0.359034 0.406349 0.973351 0.086 Uiso 1 1 calc GR . . . .
H8C H 0.409560 0.496084 0.925617 0.086 Uiso 1 1 calc GR . . . .
C9 C 0.4168(6) 0.4301(8) 0.5639(4) 0.0571(18) Uani 1 1 d . . . . .
H9A H 0.467079 0.389468 0.542620 0.086 Uiso 1 1 calc GR . . . .
H9B H 0.393549 0.507275 0.538486 0.086 Uiso 1 1 calc GR . . . .
H9C H 0.359556 0.373592 0.561764 0.086 Uiso 1 1 calc GR . . . .
C10 C 0.4630(4) 0.4607(6) 0.6387(4) 0.0461(15) Uani 1 1 d . . . . .
C11 C 0.4966(5) 0.5785(7) 0.6667(5) 0.0557(19) Uani 1 1 d . . . . .
H11 H 0.495906 0.654226 0.641314 0.067 Uiso 1 1 calc R . . . .
C12 C 0.5310(4) 0.5633(6) 0.7385(5) 0.0510(17) Uani 1 1 d . . . . .
C13 C 0.5752(6) 0.6573(7) 0.7959(6) 0.076(3) Uani 1 1 d . . . . .
H13A H 0.526616 0.672424 0.825081 0.114 Uiso 1 1 calc GR . . . .
H13B H 0.589598 0.736117 0.774621 0.114 Uiso 1 1 calc GR . . . .
H13C H 0.637536 0.623570 0.824773 0.114 Uiso 1 1 calc GR . . . .
C14 C 0.7005(5) -0.0194(6) 0.7556(4) 0.0463(14) Uani 1 1 d . . . . .
H14A H 0.636890 -0.065746 0.745005 0.069 Uiso 1 1 calc GR . . . .
H14B H 0.753272 -0.071909 0.783603 0.069 Uiso 1 1 calc GR . . . .
H14C H 0.719402 0.003763 0.711983 0.069 Uiso 1 1 calc GR . . . .
C15 C 0.6879(4) 0.0985(5) 0.7963(3) 0.0346(11) Uani 1 1 d . . . . .
C16 C 0.7560(4) 0.1482(6) 0.8554(3) 0.0416(13) Uani 1 1 d . . . . .
H16 H 0.819447 0.114201 0.877556 0.050 Uiso 1 1 calc R . . . .
C17 C 0.7117(4) 0.2572(6) 0.8746(3) 0.0385(12) Uani 1 1 d . . . . .
C18 C 0.7508(5) 0.3481(8) 0.9337(4) 0.0547(17) Uani 1 1 d . . . . .
H18A H 0.755590 0.431885 0.914520 0.082 Uiso 1 1 calc GR . . . .
H18B H 0.817468 0.321127 0.959374 0.082 Uiso 1 1 calc GR . . . .
H18C H 0.704448 0.349965 0.965385 0.082 Uiso 1 1 calc GR . . . .
B1 B 0.5359(5) 0.3711(7) 0.8267(4) 0.0397(14) Uani 1 1 d . . . . .
H1 H 0.560857 0.443236 0.872287 0.048 Uiso 1 1 calc R . . . .
C19 C 0.5991(7) 0.0544(13) 1.0033(5) 0.092(4) Uani 1 1 d . . . . .
H19A H 0.639779 0.125864 0.993092 0.111 Uiso 1 1 calc R . . . .
H19B H 0.646289 -0.011307 1.026206 0.111 Uiso 1 1 calc R . . . .
C20 C 0.5369(7) 0.0029(9) 0.9345(4) 0.066(2) Uani 1 1 d . . . . .
H20A H 0.498534 0.072158 0.907437 0.080 Uiso 1 1 calc R . . . .
H20B H 0.582880 -0.031758 0.906645 0.080 Uiso 1 1 calc R . . . .
C21 C 0.4647(10) -0.0976(11) 0.9459(5) 0.090(3) Uani 1 1 d . . . . .
H21A H 0.503130 -0.173302 0.964836 0.108 Uiso 1 1 calc R . . . .
H21B H 0.419916 -0.120002 0.900683 0.108 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
Au1 W1 2.7926(3) . ?
Au1 Cl2 2.2767(14) . ?
Au1 C1 2.025(5) . ?
W1 N1 2.184(5) . ?
W1 N3 2.211(5) . ?
W1 N5 2.208(4) . ?
W1 C1 1.892(6) . ?
W1 C2 2.093(7) . ?
W1 C3 2.022(6) . ?
Cl1 C1 1.697(6) . ?
O1 C2 0.980(8) . ?
O2 C3 1.100(8) . ?
N1 N2 1.370(6) . ?
N1 C5 1.328(8) . ?
N2 C7 1.360(8) . ?
N2 B1 1.559(8) . ?
N3 N4 1.373(7) . ?
N3 C10 1.348(8) . ?
N4 C12 1.351(8) . ?
N4 B1 1.539(9) . ?
N5 N6 1.372(6) . ?
N5 C15 1.343(7) . ?
N6 C17 1.353(7) . ?
N6 B1 1.529(8) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.502(8) . ?
C5 C6 1.396(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.370(9) . ?
C7 C8 1.486(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 1.471(11) . ?
C10 C11 1.381(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.367(12) . ?
C12 C13 1.499(12) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C15 1.492(8) . ?
C15 C16 1.389(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.374(9) . ?
C17 C18 1.487(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
B1 H1 1.1500 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.500(13) . ?
C19 C21 1.502(14) 3_657 ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.477(12) . ?
C21 H21A 0.9700 . ?
C21 H21B 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
Cl2 Au1 W1 148.38(5) . . ?
C1 Au1 W1 42.64(18) . . ?
C1 Au1 Cl2 168.64(18) . . ?
N1 W1 Au1 161.40(13) . . ?
N1 W1 N3 83.00(18) . . ?
N1 W1 N5 84.80(17) . . ?
N3 W1 Au1 80.81(12) . . ?
N5 W1 Au1 84.67(12) . . ?
N5 W1 N3 84.78(17) . . ?
C1 W1 Au1 46.48(17) . . ?
C1 W1 N1 152.1(2) . . ?
C1 W1 N3 119.7(2) . . ?
C1 W1 N5 111.5(2) . . ?
C1 W1 C2 80.6(2) . . ?
C1 W1 C3 75.5(2) . . ?
C2 W1 Au1 105.10(16) . . ?
C2 W1 N1 83.8(2) . . ?
C2 W1 N3 89.7(2) . . ?
C2 W1 N5 167.9(2) . . ?
C3 W1 Au1 112.98(17) . . ?
C3 W1 N1 82.3(2) . . ?
C3 W1 N3 164.8(2) . . ?
C3 W1 N5 90.0(2) . . ?
C3 W1 C2 92.6(2) . . ?
N2 N1 W1 117.4(3) . . ?
C5 N1 W1 134.9(4) . . ?
C5 N1 N2 107.6(5) . . ?
N1 N2 B1 122.5(5) . . ?
C7 N2 N1 108.5(5) . . ?
C7 N2 B1 129.0(5) . . ?
N4 N3 W1 118.2(4) . . ?
C10 N3 W1 134.2(5) . . ?
C10 N3 N4 107.4(5) . . ?
N3 N4 B1 120.7(5) . . ?
C12 N4 N3 108.8(6) . . ?
C12 N4 B1 130.4(6) . . ?
N6 N5 W1 119.5(3) . . ?
C15 N5 W1 134.2(4) . . ?
C15 N5 N6 106.3(4) . . ?
N5 N6 B1 119.8(4) . . ?
C17 N6 N5 110.3(5) . . ?
C17 N6 B1 129.9(5) . . ?
W1 C1 Au1 90.9(3) . . ?
Cl1 C1 Au1 120.2(3) . . ?
Cl1 C1 W1 148.9(3) . . ?
O1 C2 W1 176.1(6) . . ?
O2 C3 W1 177.4(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 125.2(6) . . ?
N1 C5 C6 109.7(5) . . ?
C6 C5 C4 125.1(6) . . ?
C5 C6 H6 127.2 . . ?
C7 C6 C5 105.7(5) . . ?
C7 C6 H6 127.2 . . ?
N2 C7 C6 108.4(6) . . ?
N2 C7 C8 122.5(6) . . ?
C6 C7 C8 129.1(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 124.2(6) . . ?
N3 C10 C11 108.5(7) . . ?
C11 C10 C9 127.3(6) . . ?
C10 C11 H11 126.3 . . ?
C12 C11 C10 107.3(6) . . ?
C12 C11 H11 126.3 . . ?
N4 C12 C11 107.9(7) . . ?
N4 C12 C13 120.9(7) . . ?
C11 C12 C13 131.1(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 122.8(5) . . ?
N5 C15 C16 109.6(5) . . ?
C16 C15 C14 127.6(5) . . ?
C15 C16 H16 126.6 . . ?
C17 C16 C15 106.8(5) . . ?
C17 C16 H16 126.6 . . ?
N6 C17 C16 107.1(5) . . ?
N6 C17 C18 123.2(6) . . ?
C16 C17 C18 129.8(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 . . ?
N2 B1 H1 110.3 . . ?
N4 B1 N2 108.6(5) . . ?
N4 B1 H1 110.3 . . ?
N6 B1 N2 109.4(5) . . ?
N6 B1 N4 108.0(5) . . ?
N6 B1 H1 110.3 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C20 C19 C21 113.6(8) . 3_657 ?
C21 C19 H19A 108.8 3_657 . ?
C21 C19 H19B 108.8 3_657 . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 C19 112.1(8) . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C19 C21 H21A 109.3 3_657 . ?
C19 C21 H21B 109.3 3_657 . ?
C20 C21 C19 111.4(9) . 3_657 ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?



_ins_header                      
;
TITL LB049_faces in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184  13.347158  10.474604  19.252674  90.0000 102.8070  90.0000
ZERR    4.00   0.000178   0.000143   0.000277   0.0000   0.0014   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H B N O Cl W Au
UNIT 84.00 112.00 4.00 24.00 8.00 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 1.284
_oxdiff_exptl_absorpt_empirical_full_min 0.795



_publcif_funding_html            
;
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF, cyclohexane'
####################################################################### 
# 
# 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_rong018_sortav
_database_code_depnum_ccdc_archive 'CCDC 2173049'
loop_
_audit_author_name
_audit_author_address
'Liam K. Burt'
;Australian National University (ANU)
Australia
;
_audit_update_record             
;
2022-05-15 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT315_rong018_sortav      
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing). C1 Check
RESPONSE: C1 is either a part of a carbonyl or chlorocarbyne ligand
with disorder. No hydrogens are missing.
;
# end Validation Reply Form
_audit_creation_date             09-03-30
_audit_creation_method           CRYSTALS_ver_12.85

_oxford_structure_analysis_title 'THIS IS THE DEFAULT SETTING FOR THE TITLE, P'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   20.4940(4)
_cell_length_b                   13.7716(3)
_cell_length_c                   7.99610(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2256.78(7)

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P n m a '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
x,-y+1/2,z
-x,y+1/2,-z
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mo -1.6832 0.6857 3.7025 0.2772 17.2356 1.0958 12.8876 11.0040 3.7429 61.6584
4.3875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C18 H22 B1 Br1 Mo1 N6 O2 
# Dc =      1.59 Fooo =   1080.00 Mu =     23.77 M =    270.53
# Found Formula = C18 H22 B1 Br1 Mo1 N6 O2 
# Dc =      1.59 FOOO =   1080.00 Mu =     23.77 M =    270.53

_chemical_formula_sum            'C18 H22 B1 Br1 Mo1 N6 O2'
_chemical_formula_moiety         'C18 H22 B1 Br1 Mo1 N6 O2'
_chemical_compound_source        ?
_chemical_formula_weight         541.07


_cell_measurement_reflns_used    42499
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    200

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.16
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_max          0.38

_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    2.377

# Sheldrick geometric approximatio 1.00 1.00 
# Absorption correction 

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans with CCD'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2008)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      200
_diffrn_reflns_number            30412
_reflns_number_total             2684
_diffrn_reflns_av_R_equivalents  0.062
# Number of reflections with Friedels Law is 2684 
# Number of reflections without Friedels Law is 0 
# Theoretical number of reflections is about 2589 


_diffrn_reflns_theta_min         2.734
_diffrn_reflns_theta_max         27.486
_diffrn_measured_fraction_theta_max 0.992

_diffrn_reflns_theta_full        27.486
_diffrn_measured_fraction_theta_full 0.992


_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_reflns_limit_h_min              0
_reflns_limit_h_max              26
_reflns_limit_k_min              0
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              10

_oxford_diffrn_Wilson_B_factor   4.54
_oxford_diffrn_Wilson_scale      2.48

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -1.25
_refine_diff_density_max         1.54


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         2684
_refine_ls_number_restraints     14
_refine_ls_number_parameters     174
_oxford_refine_ls_R_factor_ref   0.0713
_refine_ls_wR_factor_ref         0.1432
_refine_ls_goodness_of_fit_ref   1.0004
_refine_ls_shift/su_max          0.016852


# The values computed from all data 
_oxford_reflns_number_all        2684
_refine_ls_R_factor_all          0.0713
_refine_ls_wR_factor_all         0.1432

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2020
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_gt          0.1373

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 4.21P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Mo1 Mo 0.38458(3) 0.2500 0.36834(7) 0.0583 1.0000 Uani S T . . . . .
Br1 Br 0.51839(18) 0.2755(5) 0.7018(5) 0.0904 0.149(2) Uani . U P . . . .
Br2 Br 0.48893(9) 0.09864(17) 0.0853(2) 0.0899 0.351(2) Uani . . P . . . .
O1 O 0.4981(5) 0.2729(13) 0.6169(14) 0.0915 0.351(2) Uani . U P . . . .
O2 O 0.4692(3) 0.0976(5) 0.1864(11) 0.0990 0.649(2) Uani . . P . . . .
N11 N 0.2987(3) 0.2500 0.1998(6) 0.0530 1.0000 Uani S T . . . . .
N12 N 0.2366(2) 0.2500 0.2681(6) 0.0516 1.0000 Uani S T . . . . .
N21 N 0.32477(17) 0.3567(2) 0.5108(4) 0.0520 1.0000 Uani . . . . . . .
N22 N 0.25908(17) 0.3419(2) 0.5294(4) 0.0514 1.0000 Uani . . . . . . .
C1 C 0.4546(3) 0.2500 0.5314(9) 0.0787 1.0000 Uani S T . . . . .
C2 C 0.4345(2) 0.1578(4) 0.2438(7) 0.0711 1.0000 Uani . . . . . . .
C11 C 0.3460(6) 0.250000(7) -0.0810(9) 0.1194 1.0000 Uani S T . . . . .
C12 C 0.2899(4) 0.2500 0.0324(8) 0.0745 1.0000 Uani S T . . . . .
C13 C 0.2251(6) 0.250000(7) -0.0027(13) 0.1022 1.0000 Uani S T . . . . .
C14 C 0.1916(4) 0.2500 0.1439(11) 0.0776 1.0000 Uani S T . . . . .
C15 C 0.1202(4) 0.250000(7) 0.1752(15) 0.1250 1.0000 Uani S T . . . . .
C21 C 0.4070(3) 0.4802(5) 0.5904(9) 0.1052 1.0000 Uani . . . . . . .
C22 C 0.3389(3) 0.4419(3) 0.5850(6) 0.0691 1.0000 Uani . . . . . . .
C23 C 0.2826(3) 0.4816(3) 0.6509(6) 0.0776 1.0000 Uani . . . . . . .
C24 C 0.2328(3) 0.4187(3) 0.6125(6) 0.0677 1.0000 Uani . . . . . . .
C25 C 0.1620(3) 0.4274(5) 0.6492(7) 0.0984 1.0000 Uani . . . . . . .
B1 B 0.2273(3) 0.250000(7) 0.4578(10) 0.0560 1.0000 Uani S T . . . . .
H11 H 0.1796 0.2500 0.4846 0.0654 1.0000 Uiso RS . . . . . .
H111 H 0.3303 0.2500 -0.1995 0.1414 1.0000 Uiso RS . . . . . .
H112 H 0.3730 0.3093 -0.0604 0.1414 1.0000 Uiso R . . . . . .
H131 H 0.2057 0.2500 -0.1174 0.1164 1.0000 Uiso RS . . . . . .
H151 H 0.0967 0.2500 0.0655 0.1514 1.0000 Uiso RS . . . . . .
H152 H 0.1078 0.3093 0.2401 0.1514 1.0000 Uiso R . . . . . .
H211 H 0.4071 0.5439 0.6506 0.1296 1.0000 Uiso R . . . . . .
H212 H 0.4355 0.4331 0.6513 0.1296 1.0000 Uiso R . . . . . .
H213 H 0.4238 0.4896 0.4742 0.1296 1.0000 Uiso R . . . . . .
H231 H 0.2786 0.5442 0.7135 0.0937 1.0000 Uiso R . . . . . .
H251 H 0.1530 0.4891 0.7109 0.1203 1.0000 Uiso R . . . . . .
H252 H 0.1480 0.3708 0.7189 0.1203 1.0000 Uiso R . . . . . .
H253 H 0.1373 0.4272 0.5414 0.1203 1.0000 Uiso R . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.859(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 . N21 5_555 2.227(3) yes
Mo1 . C2 5_555 1.910(5) yes
Mo1 . N11 . 2.216(5) yes
Mo1 . N21 . 2.227(3) yes
Mo1 . C1 . 1.938(7) yes
Mo1 . C2 . 1.910(5) yes
Br1 . C1 . 1.921(8) yes
Br2 . C2 . 1.875(5) yes
O1 . C1 . 1.167(13) yes
O2 . C2 . 1.186(8) yes
N11 . N12 . 1.386(7) yes
N11 . C12 . 1.350(8) yes
N12 . C14 . 1.355(8) yes
N12 . B1 . 1.529(9) yes
N21 . N22 . 1.370(4) yes
N21 . C22 . 1.347(5) yes
N22 . C24 . 1.361(5) yes
N22 . B1 . 1.534(5) yes
C11 . H112 5_555 1.000 no
C11 . C12 . 1.463(12) yes
C11 . H111 . 1.000 no
C11 . H112 . 1.000 no
C12 . C13 . 1.358(12) yes
C13 . C14 . 1.359(13) yes
C13 . H131 . 1.000 no
C14 . C15 . 1.484(12) yes
C15 . H152 5_555 1.000 no
C15 . H151 . 1.000 no
C15 . H152 . 1.000 no
C21 . C22 . 1.493(8) yes
C21 . H211 . 1.000 no
C21 . H212 . 1.000 no
C21 . H213 . 1.000 no
C22 . C23 . 1.381(8) yes
C23 . C24 . 1.372(7) yes
C23 . H231 . 1.000 no
C24 . C25 . 1.485(8) yes
C25 . H251 . 1.000 no
C25 . H252 . 1.000 no
C25 . H253 . 1.000 no
B1 . H11 . 1.000 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N21 5_555 Mo1 . C2 5_555 178.93(17) yes
N21 5_555 Mo1 . N11 . 82.76(13) yes
C2 5_555 Mo1 . N11 . 96.20(18) yes
N21 5_555 Mo1 . N21 . 82.55(17) yes
C2 5_555 Mo1 . N21 . 97.06(17) yes
N11 . Mo1 . N21 . 82.76(13) yes
N21 5_555 Mo1 . C1 . 93.61(18) yes
C2 5_555 Mo1 . C1 . 87.4(2) yes
N11 . Mo1 . C1 . 175.2(3) yes
N21 . Mo1 . C1 . 93.61(18) yes
N21 5_555 Mo1 . C2 . 97.06(17) yes
C2 5_555 Mo1 . C2 . 83.3(3) yes
N11 . Mo1 . C2 . 96.20(18) yes
N21 . Mo1 . C2 . 178.93(17) yes
C1 . Mo1 . C2 . 87.4(2) yes
Mo1 . N11 . N12 . 119.3(3) yes
Mo1 . N11 . C12 . 135.1(5) yes
N12 . N11 . C12 . 105.6(6) yes
N11 . N12 . C14 . 109.7(6) yes
N11 . N12 . B1 . 120.3(5) yes
C14 . N12 . B1 . 130.0(6) yes
Mo1 . N21 . N22 . 119.9(2) yes
Mo1 . N21 . C22 . 133.0(3) yes
N22 . N21 . C22 . 107.0(4) yes
N21 . N22 . C24 . 109.0(4) yes
N21 . N22 . B1 . 120.0(4) yes
C24 . N22 . B1 . 131.0(4) yes
Br1 . C1 . Mo1 . 168.8(2) yes
O1 . C1 . Mo1 . 163.6(9) yes
Br2 . C2 . Mo1 . 163.7(3) yes
O2 . C2 . Mo1 . 171.2(6) yes
H112 5_555 C11 . C12 . 109.4 no
H112 5_555 C11 . H111 . 109.5 no
C12 . C11 . H111 . 109.6 no
H112 5_555 C11 . H112 . 109.5 no
C12 . C11 . H112 . 109.4 no
H111 . C11 . H112 . 109.5 no
C11 . C12 . N11 . 120.7(8) yes
C11 . C12 . C13 . 129.7(8) yes
N11 . C12 . C13 . 109.6(8) yes
C12 . C13 . C14 . 108.5(7) yes
C12 . C13 . H131 . 125.4 no
C14 . C13 . H131 . 126.1 no
C13 . C14 . N12 . 106.7(7) yes
C13 . C14 . C15 . 130.1(8) yes
N12 . C14 . C15 . 123.2(9) yes
C14 . C15 . H152 5_555 109.7 no
C14 . C15 . H151 . 109.0 no
H152 5_555 C15 . H151 . 109.5 no
C14 . C15 . H152 . 109.7 no
H152 5_555 C15 . H152 . 109.5 no
H151 . C15 . H152 . 109.5 no
C22 . C21 . H211 . 109.0 no
C22 . C21 . H212 . 109.4 no
H211 . C21 . H212 . 109.5 no
C22 . C21 . H213 . 110.0 no
H211 . C21 . H213 . 109.5 no
H212 . C21 . H213 . 109.5 no
C21 . C22 . N21 . 121.4(5) yes
C21 . C22 . C23 . 129.1(5) yes
N21 . C22 . C23 . 109.5(4) yes
C22 . C23 . C24 . 106.6(4) yes
C22 . C23 . H231 . 126.8 no
C24 . C23 . H231 . 126.6 no
C23 . C24 . N22 . 107.8(4) yes
C23 . C24 . C25 . 129.1(5) yes
N22 . C24 . C25 . 123.0(5) yes
C24 . C25 . H251 . 110.3 no
C24 . C25 . H252 . 109.1 no
H251 . C25 . H252 . 109.5 no
C24 . C25 . H253 . 108.9 no
H251 . C25 . H253 . 109.5 no
H252 . C25 . H253 . 109.5 no
N22 5_555 B1 . N22 . 111.1(5) yes
N22 5_555 B1 . N12 . 108.5(3) yes
N22 . B1 . N12 . 108.5(3) yes
N22 5_555 B1 . H11 . 109.6 no
N22 . B1 . H11 . 109.6 no
N12 . B1 . H11 . 109.5 no

# start Validation Reply Form
_vrf_PLAT431_rong018_sortav      
;
PROBLEM: Short Inter HL..A Contact  Br2    ..  Br2     ..       3.07 Ang. 
RESPONSE: Br2 has an occupancy of 0.351(2) and therefore it is only
present every 3 molecules in the lattice on average.
;
# end Validation Reply Form


#===END






_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone, petroluem ether 40-60'
####################################################################### 
# 
# 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_lb048_faces
_database_code_depnum_ccdc_archive 'CCDC 2173041'
loop_
_audit_author_name
_audit_author_address
'Liam K. Burt'
;Australian National University (ANU)
Australia
;
_audit_update_record             
;
2022-05-15 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_audit_creation_date             2021-04-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C18 H22 Au B Cl2 Mo N6 O2)'
_chemical_formula_sum            'C36 H44 Au2 B2 Cl4 Mo2 N12 O4'
_chemical_formula_weight         1458.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         C19H22O2N6Cl5B1Mo1Au1
_chemical_oxdiff_usercomment     'Vap diff, CHCl3/nhex @ 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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 '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'

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

_cell_length_a                   25.4253(3)
_cell_length_b                   10.96890(10)
_cell_length_c                   19.7589(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.0220(10)
_cell_angle_gamma                90
_cell_volume                     5240.15(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10072
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.9260
_cell_measurement_theta_min      4.4170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.381
_exptl_absorpt_correction_T_max  0.531
_exptl_absorpt_correction_T_min  0.140
_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 orange'
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2784
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 4 -10 0.0582
-8 -1 13 0.0651
1 5 9 0.0586
-1 -5 -9 0.0664
15 0 1 0.0099
-16 0 1 0.0303
5 1 -13 0.0646
14 -3 -7 0.0281
0 -4 11 0.0494

_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.049
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
0.1989 4.4178 -9.5966 0.3876 0.4064 -0.8274
-7.6270 -0.6355 12.5891 -0.3893 0.2955 0.8724
1.0582 4.8051 8.7142 0.5001 0.5304 0.6845
-1.0573 -4.7914 -8.7359 -0.4988 -0.5291 -0.6864
15.4431 0.0934 0.5973 0.7340 -0.5631 0.3798
-16.0857 -0.1775 1.1315 -0.7682 0.5889 -0.2513
5.3110 0.6256 -12.7672 0.2794 -0.2111 -0.9367
14.2162 -3.0900 -6.6438 0.3750 -0.9040 -0.2051
-0.0409 -3.5860 10.5322 -0.3034 -0.3173 0.8985

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21904
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.127
_diffrn_reflns_theta_min         3.656
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 32.5190
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00 103.00   1.00    2.00    --   36.95  57.00 150.00   79
  2  ω     35.00  89.00   1.00    2.00    --   36.95-125.00  90.00   54
  3  ω    -27.00  56.00   1.00    2.00    --   36.95 -38.00-120.00   83
  4  ω    -29.00  48.00   1.00    2.00    --   36.95 -57.00  30.00   77
  5  ω     95.00 173.00   1.00    8.00    --  111.00  38.00 -90.00   78
  6  ω     47.00 127.00   1.00    8.00    --  111.00 -50.00 120.00   80
  7  ω     66.00 135.00   1.00    8.00    --  111.00 -25.00  90.00   69
  8  ω     45.00 107.00   1.00    8.00    --  111.00-125.00  11.00   62
  9  ω     41.00 109.00   1.00    8.00    --  111.00-111.00  60.00   68
 10  ω    103.00 174.00   1.00    8.00    --  111.00  77.00 120.00   71
 11  ω     42.00 109.00   1.00    8.00    --  111.00-111.00  30.00   67
 12  ω     83.00 109.00   1.00    8.00    --  111.00-111.00 120.00   26
 13  ω     50.00 129.00   1.00    8.00    --  111.00 -64.00  30.00   79
;
_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      0.0469035000
_diffrn_orient_matrix_UB_12      0.0900459000
_diffrn_orient_matrix_UB_13      0.0020384000
_diffrn_orient_matrix_UB_21      -0.0373535000
_diffrn_orient_matrix_UB_22      0.1072704000
_diffrn_orient_matrix_UB_23      0.0062551000
_diffrn_orient_matrix_UB_31      0.0214911000
_diffrn_orient_matrix_UB_32      -0.0105959000
_diffrn_orient_matrix_UB_33      0.0817862000
_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                9646
_reflns_number_total             10256
_reflns_odcompleteness_completeness 99.15
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.288
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         10256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.169
_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)+(0.0233P)²+65.0124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1021
_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. Uiso/Uaniso restraints and constraints
Uanis(C8B) = Uanis(C7B)
3.a Ternary CH refined with riding coordinates:
 B1A(H1A), B1B(H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C6A(H6A), C11A(H11A), C16A(H16A), C6B(H6B), C11B(H11B), C16B(H16B)
3.c Idealised Me refined as rotating group:
 C4A(H4AA,H4AB,H4AC), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C13A(H13A,H13B,
 H13C), C14A(H14A,H14B,H14C), C18A(H18A,H18B,H18C), C4B(H4BA,H4BB,H4BC),
 C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC), C13B(H13D,H13E,H13F), C14B(H14D,H14E,
 H14F), C18B(H18D,H18E,H18F)
;
_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
Au1A Au 0.01520(2) 0.67192(3) 1.09920(2) 0.02520(8) Uani 1 1 d . . . . .
Mo1A Mo 0.12443(2) 0.66892(5) 1.18625(3) 0.01921(11) Uani 1 1 d . . . . .
Cl1A Cl 0.07715(8) 0.43226(18) 1.06802(11) 0.0368(4) Uani 1 1 d . . . . .
Cl2A Cl -0.06634(8) 0.7758(2) 1.06305(12) 0.0422(5) Uani 1 1 d . . . . .
O1A O 0.1903(3) 0.6576(7) 1.0753(3) 0.0443(15) Uani 1 1 d . . . . .
O2A O 0.1715(3) 0.4075(6) 1.2375(4) 0.0479(16) Uani 1 1 d . . . . .
N1A N 0.2011(2) 0.7277(6) 1.2672(3) 0.0248(12) Uani 1 1 d . . . . .
N2A N 0.1950(3) 0.8135(6) 1.3154(3) 0.0248(12) Uani 1 1 d . . . . .
N3A N 0.0862(2) 0.6807(5) 1.2731(3) 0.0226(12) Uani 1 1 d . . . . .
N4A N 0.0971(2) 0.7827(5) 1.3162(3) 0.0218(12) Uani 1 1 d . . . . .
N5A N 0.1091(2) 0.8684(5) 1.1736(3) 0.0233(12) Uani 1 1 d . . . . .
N6A N 0.1170(2) 0.9375(6) 1.2342(3) 0.0249(12) Uani 1 1 d . . . . .
C1A C 0.0816(3) 0.5609(7) 1.1173(4) 0.0262(15) Uani 1 1 d . . . . .
C2A C 0.1673(3) 0.6665(7) 1.1160(4) 0.0306(16) Uani 1 1 d . . . . .
C3A C 0.1544(3) 0.5023(7) 1.2207(4) 0.0301(16) Uani 1 1 d . . . . .
C4A C 0.2795(4) 0.6079(10) 1.2481(5) 0.047(2) Uani 1 1 d . . . . .
H4AA H 0.268520 0.628401 1.198497 0.070 Uiso 1 1 calc GR . . . .
H4AB H 0.266472 0.527497 1.253814 0.070 Uiso 1 1 calc GR . . . .
H4AC H 0.319067 0.609981 1.267249 0.070 Uiso 1 1 calc GR . . . .
C5A C 0.2552(3) 0.6974(7) 1.2867(4) 0.0275(15) Uani 1 1 d . . . . .
C6A C 0.2830(3) 0.7646(8) 1.3467(4) 0.0310(16) Uani 1 1 d . . . . .
H6A H 0.320703 0.761355 1.371051 0.037 Uiso 1 1 calc R . . . .
C7A C 0.2449(3) 0.8362(7) 1.3633(4) 0.0295(16) Uani 1 1 d . . . . .
C8A C 0.2521(4) 0.9232(10) 1.4236(5) 0.046(2) Uani 1 1 d . . . . .
H8AA H 0.225490 0.905414 1.447633 0.068 Uiso 1 1 calc GR . . . .
H8AB H 0.246770 1.005064 1.405542 0.068 Uiso 1 1 calc GR . . . .
H8AC H 0.288763 0.915135 1.456351 0.068 Uiso 1 1 calc GR . . . .
C9A C 0.0318(3) 0.4895(8) 1.2631(4) 0.0349(18) Uani 1 1 d . . . . .
H9AA H 0.062091 0.432986 1.274077 0.052 Uiso 1 1 calc GR . . . .
H9AB H 0.016616 0.497980 1.212424 0.052 Uiso 1 1 calc GR . . . .
H9AC H 0.003757 0.459810 1.282126 0.052 Uiso 1 1 calc GR . . . .
C10A C 0.0519(3) 0.6102(7) 1.2952(4) 0.0249(14) Uani 1 1 d . . . . .
C11A C 0.0405(3) 0.6668(7) 1.3524(4) 0.0274(15) Uani 1 1 d . . . . .
H11A H 0.017448 0.637154 1.377177 0.033 Uiso 1 1 calc R . . . .
C12A C 0.0696(3) 0.7747(7) 1.3652(4) 0.0251(15) Uani 1 1 d . . . . .
C13A C 0.0734(3) 0.8695(8) 1.4200(4) 0.0332(17) Uani 1 1 d . . . . .
H13A H 0.065676 0.947962 1.397527 0.050 Uiso 1 1 calc GR . . . .
H13B H 0.109937 0.869613 1.453486 0.050 Uiso 1 1 calc GR . . . .
H13C H 0.046915 0.852435 1.444424 0.050 Uiso 1 1 calc GR . . . .
C14A C 0.0816(4) 0.9075(9) 1.0418(4) 0.0393(19) Uani 1 1 d . . . . .
H14A H 0.045231 0.872561 1.025394 0.059 Uiso 1 1 calc GR . . . .
H14B H 0.108305 0.848166 1.038065 0.059 Uiso 1 1 calc GR . . . .
H14C H 0.083289 0.977253 1.013190 0.059 Uiso 1 1 calc GR . . . .
C15A C 0.0940(3) 0.9459(7) 1.1180(4) 0.0283(16) Uani 1 1 d . . . . .
C16A C 0.0915(3) 1.0631(7) 1.1433(5) 0.0316(17) Uani 1 1 d . . . . .
H16A H 0.081668 1.133570 1.116115 0.038 Uiso 1 1 calc R . . . .
C17A C 0.1061(3) 1.0551(7) 1.2159(5) 0.0333(18) Uani 1 1 d . . . . .
C18A C 0.1105(4) 1.1545(8) 1.2702(6) 0.045(2) Uani 1 1 d . . . . .
H18A H 0.148051 1.160361 1.300565 0.068 Uiso 1 1 calc GR . . . .
H18B H 0.086793 1.135713 1.298289 0.068 Uiso 1 1 calc GR . . . .
H18C H 0.099453 1.230842 1.246180 0.068 Uiso 1 1 calc GR . . . .
B1A B 0.1387(3) 0.8782(7) 1.3081(4) 0.0243(16) Uani 1 1 d . . . . .
H1A H 0.144909 0.951415 1.351482 0.029 Uiso 1 1 calc R . . . .
Au1B Au 0.48523(2) 1.31730(3) 1.08907(2) 0.02107(8) Uani 1 1 d . . . . .
Mo03 Mo 0.37557(2) 1.30253(5) 1.08515(3) 0.01697(11) Uani 1 1 d . . . . .
Cl1B Cl 0.41961(8) 1.55798(15) 1.01484(10) 0.0301(4) Uani 1 1 d . . . . .
Cl2B Cl 0.56904(7) 1.22306(19) 1.12063(12) 0.0367(4) Uani 1 1 d . . . . .
O1B O 0.3164(2) 1.3134(6) 0.9196(3) 0.0358(13) Uani 1 1 d . . . . .
O2B O 0.3214(2) 1.5517(5) 1.1055(3) 0.0348(13) Uani 1 1 d . . . . .
N1B N 0.3001(2) 1.2266(5) 1.1028(3) 0.0230(12) Uani 1 1 d . . . . .
N2B N 0.3086(3) 1.1353(6) 1.1538(3) 0.0264(13) Uani 1 1 d . . . . .
N3B N 0.4129(2) 1.2866(6) 1.2023(3) 0.0225(12) Uani 1 1 d . . . . .
N4B N 0.4036(2) 1.1826(6) 1.2348(3) 0.0243(12) Uani 1 1 d . . . . .
N5B N 0.3973(2) 1.1073(5) 1.0824(3) 0.0195(11) Uani 1 1 d . . . . .
N6B N 0.3908(2) 1.0322(5) 1.1347(3) 0.0207(11) Uani 1 1 d . . . . .
C1B C 0.4171(3) 1.4224(6) 1.0553(4) 0.0224(14) Uani 1 1 d . . . . .
C2B C 0.3363(3) 1.3051(6) 0.9790(4) 0.0250(15) Uani 1 1 d . . . . .
C3B C 0.3403(3) 1.4612(7) 1.0984(4) 0.0237(14) Uani 1 1 d . . . . .
C4B C 0.2199(3) 1.3401(8) 1.0226(5) 0.0368(19) Uani 1 1 d . . . . .
H4BA H 0.232274 1.420379 1.039437 0.055 Uiso 1 1 calc GR . . . .
H4BB H 0.180359 1.335858 1.011169 0.055 Uiso 1 1 calc GR . . . .
H4BC H 0.230179 1.322678 0.980753 0.055 Uiso 1 1 calc GR . . . .
C5B C 0.2459(3) 1.2488(7) 1.0791(4) 0.0300(16) Uani 1 1 d . . . . .
C6B C 0.2188(3) 1.1726(9) 1.1141(5) 0.041(2) Uani 1 1 d . . . . .
H6B H 0.180934 1.169146 1.107216 0.049 Uiso 1 1 calc R . . . .
C7B C 0.2589(4) 1.1043(10) 1.1603(6) 0.0474(17) Uani 1 1 d . . . . .
C8B C 0.2525(4) 1.0053(9) 1.2096(6) 0.0474(17) Uani 1 1 d . . . . .
H8BA H 0.268463 0.931156 1.199021 0.071 Uiso 1 1 calc GR . . . .
H8BB H 0.213976 0.992617 1.203511 0.071 Uiso 1 1 calc GR . . . .
H8BC H 0.271114 1.028758 1.257943 0.071 Uiso 1 1 calc GR . . . .
C9B C 0.4606(4) 1.4866(7) 1.2385(4) 0.0344(18) Uani 1 1 d . . . . .
H9BA H 0.485245 1.479914 1.210406 0.052 Uiso 1 1 calc GR . . . .
H9BB H 0.479155 1.526600 1.282598 0.052 Uiso 1 1 calc GR . . . .
H9BC H 0.428663 1.533267 1.212860 0.052 Uiso 1 1 calc GR . . . .
C10B C 0.4428(3) 1.3621(7) 1.2532(4) 0.0260(15) Uani 1 1 d . . . . .
C11B C 0.4531(3) 1.3059(8) 1.3194(4) 0.0302(16) Uani 1 1 d . . . . .
H11B H 0.472931 1.337627 1.363622 0.036 Uiso 1 1 calc R . . . .
C12B C 0.4275(3) 1.1923(7) 1.3054(4) 0.0278(15) Uani 1 1 d . . . . .
C13B C 0.4248(4) 1.0963(8) 1.3579(4) 0.0360(18) Uani 1 1 d . . . . .
H13D H 0.387432 1.089085 1.359021 0.054 Uiso 1 1 calc GR . . . .
H13E H 0.448550 1.118447 1.404238 0.054 Uiso 1 1 calc GR . . . .
H13F H 0.436576 1.019693 1.344020 0.054 Uiso 1 1 calc GR . . . .
C14B C 0.4250(3) 1.0844(7) 0.9716(4) 0.0283(15) Uani 1 1 d . . . . .
H14D H 0.398992 1.147261 0.949884 0.042 Uiso 1 1 calc GR . . . .
H14E H 0.422060 1.019042 0.938293 0.042 Uiso 1 1 calc GR . . . .
H14F H 0.461826 1.117167 0.985104 0.042 Uiso 1 1 calc GR . . . .
C15B C 0.4128(3) 1.0370(6) 1.0365(4) 0.0230(14) Uani 1 1 d . . . . .
C16B C 0.4176(3) 0.9155(7) 1.0601(4) 0.0309(16) Uani 1 1 d . . . . .
H16B H 0.428446 0.848610 1.038725 0.037 Uiso 1 1 calc R . . . .
C17B C 0.4028(3) 0.9162(7) 1.1214(5) 0.0324(17) Uani 1 1 d . . . . .
C18B C 0.3993(4) 0.8113(7) 1.1678(5) 0.042(2) Uani 1 1 d . . . . .
H18D H 0.419003 0.830595 1.216398 0.063 Uiso 1 1 calc GR . . . .
H18E H 0.415447 0.740424 1.153580 0.063 Uiso 1 1 calc GR . . . .
H18F H 0.361249 0.795262 1.163144 0.063 Uiso 1 1 calc GR . . . .
B1B B 0.3662(3) 1.0809(7) 1.1914(4) 0.0243(16) Uani 1 1 d . . . . .
H1B H 0.362405 1.003006 1.228610 0.029 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
Au1A Mo1A 2.7778(6) . ?
Au1A Cl2A 2.278(2) . ?
Au1A C1A 2.021(8) . ?
Mo1A N1A 2.200(6) . ?
Mo1A N3A 2.223(6) . ?
Mo1A N5A 2.223(6) . ?
Mo1A C1A 1.879(7) . ?
Mo1A C2A 2.014(8) . ?
Mo1A C3A 2.016(8) . ?
Cl1A C1A 1.698(8) . ?
O1A C2A 1.133(10) . ?
O2A C3A 1.136(10) . ?
N1A N2A 1.381(8) . ?
N1A C5A 1.350(10) . ?
N2A C7A 1.351(10) . ?
N2A B1A 1.563(10) . ?
N3A N4A 1.380(8) . ?
N3A C10A 1.336(9) . ?
N4A C12A 1.361(9) . ?
N4A B1A 1.533(10) . ?
N5A N6A 1.378(8) . ?
N5A C15A 1.349(10) . ?
N6A C17A 1.346(10) . ?
N6A B1A 1.536(10) . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C4A C5A 1.489(11) . ?
C5A C6A 1.390(11) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.365(11) . ?
C7A C8A 1.492(11) . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C9A C10A 1.488(11) . ?
C10A C11A 1.395(10) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.379(11) . ?
C12A C13A 1.483(10) . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C14A C15A 1.499(11) . ?
C15A C16A 1.388(11) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.370(12) . ?
C17A C18A 1.509(12) . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
B1A H1A 1.1500 . ?
Au1B Mo03 2.7700(6) . ?
Au1B Cl2B 2.2750(18) . ?
Au1B C1B 2.014(7) . ?
Mo03 N1B 2.215(6) . ?
Mo03 N3B 2.220(5) . ?
Mo03 N5B 2.216(6) . ?
Mo03 C1B 1.892(7) . ?
Mo03 C2B 2.026(8) . ?
Mo03 C3B 2.011(7) . ?
Cl1B C1B 1.699(7) . ?
O1B C2B 1.129(9) . ?
O2B C3B 1.130(9) . ?
N1B N2B 1.389(8) . ?
N1B C5B 1.333(9) . ?
N2B C7B 1.353(10) . ?
N2B B1B 1.543(10) . ?
N3B N4B 1.366(8) . ?
N3B C10B 1.343(10) . ?
N4B C12B 1.341(10) . ?
N4B B1B 1.543(11) . ?
N5B N6B 1.369(8) . ?
N5B C15B 1.340(9) . ?
N6B C17B 1.354(10) . ?
N6B B1B 1.540(10) . ?
C4B H4BA 0.9600 . ?
C4B H4BB 0.9600 . ?
C4B H4BC 0.9600 . ?
C4B C5B 1.494(11) . ?
C5B C6B 1.396(11) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.363(12) . ?
C7B C8B 1.501(11) . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C9B C10B 1.495(11) . ?
C10B C11B 1.395(10) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.394(11) . ?
C12B C13B 1.495(11) . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C14B C15B 1.503(10) . ?
C15B C16B 1.405(10) . ?
C16B H16B 0.9300 . ?
C16B C17B 1.374(12) . ?
C17B C18B 1.491(10) . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
B1B H1B 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
Cl2A Au1A Mo1A 146.98(6) . . ?
C1A Au1A Mo1A 42.5(2) . . ?
C1A Au1A Cl2A 170.3(2) . . ?
N1A Mo1A Au1A 159.64(17) . . ?
N1A Mo1A N3A 85.6(2) . . ?
N1A Mo1A N5A 83.0(2) . . ?
N3A Mo1A Au1A 83.41(16) . . ?
N5A Mo1A Au1A 79.14(15) . . ?
N5A Mo1A N3A 85.8(2) . . ?
C1A Mo1A Au1A 46.7(2) . . ?
C1A Mo1A N1A 153.7(3) . . ?
C1A Mo1A N3A 107.6(3) . . ?
C1A Mo1A N5A 119.8(3) . . ?
C1A Mo1A C2A 78.9(3) . . ?
C1A Mo1A C3A 75.3(3) . . ?
C2A Mo1A Au1A 102.9(2) . . ?
C2A Mo1A N1A 87.6(3) . . ?
C2A Mo1A N3A 173.1(3) . . ?
C2A Mo1A N5A 92.8(3) . . ?
C2A Mo1A C3A 89.5(3) . . ?
C3A Mo1A Au1A 114.9(2) . . ?
C3A Mo1A N1A 82.1(3) . . ?
C3A Mo1A N3A 90.1(3) . . ?
C3A Mo1A N5A 164.9(3) . . ?
N2A N1A Mo1A 116.0(4) . . ?
C5A N1A Mo1A 136.9(5) . . ?
C5A N1A N2A 107.0(6) . . ?
N1A N2A B1A 122.7(6) . . ?
C7A N2A N1A 109.2(6) . . ?
C7A N2A B1A 127.9(6) . . ?
N4A N3A Mo1A 118.1(4) . . ?
C10A N3A Mo1A 134.8(5) . . ?
C10A N3A N4A 107.1(6) . . ?
N3A N4A B1A 120.2(5) . . ?
C12A N4A N3A 109.7(6) . . ?
C12A N4A B1A 129.9(6) . . ?
N6A N5A Mo1A 118.0(5) . . ?
C15A N5A Mo1A 135.1(5) . . ?
C15A N5A N6A 106.9(6) . . ?
N5A N6A B1A 120.4(6) . . ?
C17A N6A N5A 109.3(7) . . ?
C17A N6A B1A 130.2(7) . . ?
Mo1A C1A Au1A 90.8(3) . . ?
Cl1A C1A Au1A 119.7(4) . . ?
Cl1A C1A Mo1A 149.4(5) . . ?
O1A C2A Mo1A 175.5(8) . . ?
O2A C3A Mo1A 177.3(7) . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C5A C4A H4AA 109.5 . . ?
C5A C4A H4AB 109.5 . . ?
C5A C4A H4AC 109.5 . . ?
N1A C5A C4A 124.3(7) . . ?
N1A C5A C6A 108.6(6) . . ?
C6A C5A C4A 127.1(7) . . ?
C5A C6A H6A 126.3 . . ?
C7A C6A C5A 107.4(7) . . ?
C7A C6A H6A 126.3 . . ?
N2A C7A C6A 107.9(7) . . ?
N2A C7A C8A 122.3(7) . . ?
C6A C7A C8A 129.7(7) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C10A C9A H9AA 109.5 . . ?
C10A C9A H9AB 109.5 . . ?
C10A C9A H9AC 109.5 . . ?
N3A C10A C9A 123.2(7) . . ?
N3A C10A C11A 109.1(6) . . ?
C11A C10A C9A 127.7(7) . . ?
C10A C11A H11A 126.4 . . ?
C12A C11A C10A 107.2(6) . . ?
C12A C11A H11A 126.4 . . ?
N4A C12A C11A 106.8(6) . . ?
N4A C12A C13A 122.9(7) . . ?
C11A C12A C13A 130.3(7) . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C15A C14A H14A 109.5 . . ?
C15A C14A H14B 109.5 . . ?
C15A C14A H14C 109.5 . . ?
N5A C15A C14A 124.1(7) . . ?
N5A C15A C16A 108.8(7) . . ?
C16A C15A C14A 127.1(8) . . ?
C15A C16A H16A 126.5 . . ?
C17A C16A C15A 106.9(7) . . ?
C17A C16A H16A 126.5 . . ?
N6A C17A C16A 108.0(7) . . ?
N6A C17A C18A 122.6(8) . . ?
C16A C17A C18A 129.4(8) . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
N2A B1A H1A 109.8 . . ?
N4A B1A N2A 108.8(6) . . ?
N4A B1A N6A 109.3(6) . . ?
N4A B1A H1A 109.8 . . ?
N6A B1A N2A 109.3(6) . . ?
N6A B1A H1A 109.8 . . ?
Cl2B Au1B Mo03 146.14(5) . . ?
C1B Au1B Mo03 43.1(2) . . ?
C1B Au1B Cl2B 170.8(2) . . ?
N1B Mo03 Au1B 158.52(16) . . ?
N1B Mo03 N3B 85.3(2) . . ?
N1B Mo03 N5B 82.8(2) . . ?
N3B Mo03 Au1B 82.72(15) . . ?
N5B Mo03 Au1B 78.53(14) . . ?
N5B Mo03 N3B 85.4(2) . . ?
C1B Mo03 Au1B 46.6(2) . . ?
C1B Mo03 N1B 154.8(3) . . ?
C1B Mo03 N3B 106.3(3) . . ?
C1B Mo03 N5B 119.8(2) . . ?
C1B Mo03 C2B 79.1(3) . . ?
C1B Mo03 C3B 75.8(3) . . ?
C2B Mo03 Au1B 101.4(2) . . ?
C2B Mo03 N1B 89.7(3) . . ?
C2B Mo03 N3B 174.6(3) . . ?
C2B Mo03 N5B 92.0(2) . . ?
C3B Mo03 Au1B 115.53(19) . . ?
C3B Mo03 N1B 82.1(2) . . ?
C3B Mo03 N3B 89.8(3) . . ?
C3B Mo03 N5B 164.5(2) . . ?
C3B Mo03 C2B 91.5(3) . . ?
N2B N1B Mo03 116.0(4) . . ?
C5B N1B Mo03 136.6(5) . . ?
C5B N1B N2B 107.3(6) . . ?
N1B N2B B1B 122.6(5) . . ?
C7B N2B N1B 108.1(6) . . ?
C7B N2B B1B 129.2(7) . . ?
N4B N3B Mo03 118.4(4) . . ?
C10B N3B Mo03 133.9(5) . . ?
C10B N3B N4B 107.6(6) . . ?
N3B N4B B1B 120.6(6) . . ?
C12B N4B N3B 109.5(6) . . ?
C12B N4B B1B 129.7(6) . . ?
N6B N5B Mo03 118.3(4) . . ?
C15B N5B Mo03 134.5(5) . . ?
C15B N5B N6B 107.1(5) . . ?
N5B N6B B1B 120.8(5) . . ?
C17B N6B N5B 109.4(6) . . ?
C17B N6B B1B 129.4(6) . . ?
Mo03 C1B Au1B 90.3(3) . . ?
Cl1B C1B Au1B 120.3(4) . . ?
Cl1B C1B Mo03 149.4(4) . . ?
O1B C2B Mo03 175.3(7) . . ?
O2B C3B Mo03 178.5(6) . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C5B C4B H4BA 109.5 . . ?
C5B C4B H4BB 109.5 . . ?
C5B C4B H4BC 109.5 . . ?
N1B C5B C4B 123.8(7) . . ?
N1B C5B C6B 109.4(7) . . ?
C6B C5B C4B 126.7(7) . . ?
C5B C6B H6B 126.9 . . ?
C7B C6B C5B 106.2(7) . . ?
C7B C6B H6B 126.9 . . ?
N2B C7B C6B 109.0(7) . . ?
N2B C7B C8B 122.3(8) . . ?
C6B C7B C8B 128.6(8) . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C10B C9B H9BA 109.5 . . ?
C10B C9B H9BB 109.5 . . ?
C10B C9B H9BC 109.5 . . ?
N3B C10B C9B 123.5(7) . . ?
N3B C10B C11B 109.2(7) . . ?
C11B C10B C9B 127.3(7) . . ?
C10B C11B H11B 127.2 . . ?
C12B C11B C10B 105.5(7) . . ?
C12B C11B H11B 127.2 . . ?
N4B C12B C11B 108.2(7) . . ?
N4B C12B C13B 124.2(7) . . ?
C11B C12B C13B 127.7(7) . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C15B C14B H14D 109.5 . . ?
C15B C14B H14E 109.5 . . ?
C15B C14B H14F 109.5 . . ?
N5B C15B C14B 124.1(6) . . ?
N5B C15B C16B 109.6(6) . . ?
C16B C15B C14B 126.3(7) . . ?
C15B C16B H16B 127.2 . . ?
C17B C16B C15B 105.5(7) . . ?
C17B C16B H16B 127.2 . . ?
N6B C17B C16B 108.4(7) . . ?
N6B C17B C18B 123.1(8) . . ?
C16B C17B C18B 128.5(8) . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
N2B B1B H1B 109.9 . . ?
N4B B1B N2B 108.5(6) . . ?
N4B B1B H1B 109.9 . . ?
N6B B1B N2B 108.8(6) . . ?
N6B B1B N4B 109.6(6) . . ?
N6B B1B H1B 109.9 . . ?

_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 0.245 0.007 0.925 169.1 60.3
;











CH2Cl2


;
2 0.245 0.493 0.425 169.1 60.3 CH2Cl2
3 0.755 0.507 0.575 169.1 60.8 CH2Cl2
4 0.755 0.993 0.075 169.1 60.9 CH2Cl2



_ins_header                      
;
TITL LB048_faces in P2(1)/c 
REM P2(1)/c (#14 in standard setting)
CELL 1.54184  25.425288  10.968927  19.758860  90.0000 108.0216  90.0000
ZERR    8.00   0.000296   0.000105   0.000191   0.0000   0.0012   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2 
SFAC C H B N O Cl Mo Au
UNIT 152.00 176.00 8.00 48.00 16.00 40.00 8.00 8.00
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 1.333
_oxdiff_exptl_absorpt_empirical_full_min 0.834
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3, n-hexane'
####################################################################### 
# 
# 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_lb063_monoi_force_2
_database_code_depnum_ccdc_archive 'CCDC 2173045'
loop_
_audit_author_name
_audit_author_address
'Liam K. Burt'
;Australian National University (ANU)
Australia
;

_audit_update_record             
;
2022-05-15 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_publcif_datablock.id            {9d16429c-b14a-4465-a564-d21e689fbff7}
# publcif _publ_body_element loop end
_audit_creation_date             2022-05-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H22 B Br Mo N6 O2, C3 H7'
_chemical_formula_sum            'C21 H29 B Br Mo N6 O2'
_chemical_formula_weight         584.16
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mo Br N6 O2 B1 H21 C18'
_chemical_oxdiff_usercomment     CH/Hex
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'
Mo Mo -0.0483 2.7339 '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'

_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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   38.1509(8)
_cell_length_b                   33.3659(8)
_cell_length_c                   7.97630(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10153.3(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    16102
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.0790
_cell_measurement_theta_min      4.6060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.79a (Rigaku Oxford Diffraction, 2020)
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    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4720
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-24 4 0 0.0430
9 17 3 0.1198
24 -4 0 0.0148
-19 -14 0 0.0148
17 16 0 0.0321
19 -13 -1 0.0274
-16 16 1 0.0676
-21 5 -3 0.0990
-2 2 5 0.2273

_exptl_crystal_size_max          0.454
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.049
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
-24.4356 3.5029 -0.0338 -0.0397 -0.1760 -0.9836
8.8681 16.5453 2.7907 0.2320 0.9713 0.0523
24.2499 -4.3520 -0.1031 0.0287 0.1300 0.9911
-18.5359 -14.3968 0.0084 -0.5948 -0.6263 -0.5040
16.6914 16.0277 0.0535 0.6282 0.6618 0.4091
19.3186 -13.3069 -0.5732 -0.2354 -0.2520 0.9387
-16.4483 15.9805 0.5808 0.3409 0.3632 -0.8671
-20.7996 5.1792 -2.5195 0.3680 -0.4332 -0.8228
-1.9564 1.6822 5.1452 -0.6384 0.7451 -0.1933

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            26655
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.240
_diffrn_reflns_theta_min         4.636
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00 103.00   1.00    5.08    --   36.18  57.00-120.00   84
  2  ω     17.00 105.00   1.00    5.08    --   36.18  38.00 150.00   88
  3  ω     17.00 105.00   1.00    5.08    --   36.18  38.00 -30.00   88
  4  ω     27.00  90.00   1.00    5.08    --   36.18-125.00 120.00   63
  5  ω     19.00 103.00   1.00    5.08    --   36.18  57.00   0.00   84
  6  ω      3.00  30.00   1.00    5.08    --   36.18  88.00-177.26   27
  7  ω     17.00 105.00   1.00    5.08    --   36.18  38.00-120.00   88
  8  ω      3.00  30.00   1.00    5.08    --   36.18  89.00 -69.02   27
  9  ω      6.00  33.00   1.00    5.08    --   36.18  84.00-140.50   27
 10  ω     17.00 105.00   1.00    5.08    --   36.18  38.00  90.00   88
 11  ω     42.00 127.00   1.00   20.32    --  109.99 -45.00 -90.00   85
 12  ω     42.00 127.00   1.00   20.32    --  109.99 -45.00-180.00   85
 13  ω     42.00 127.00   1.00   20.32    --  109.99 -45.00  90.00   85
 14  ω     72.00 178.00   1.00   20.32    --  109.99  15.00   0.00  106
 15  ω     42.00 137.00   1.00   20.32    --  109.99 -77.00  60.00   95
 16  ω     40.00 109.00   1.00   20.32    --  109.99-111.00-120.00   69
 17  ω     40.00 109.00   1.00   20.32    --  109.99-111.00  60.00   69
 18  ω     42.00 127.00   1.00   20.32    --  109.99 -45.00   0.00   85
 19  ω     40.00 109.00   1.00   20.32    --  109.99-111.00 150.00   69
 20  ω     40.00 109.00   1.00   20.32    --  109.99-111.00 -30.00   69
 21  ω     41.00 178.00   1.00   20.32    --  109.99   0.00 -60.00  137
 22  ω      6.00  75.00   1.00    5.08    --   36.18 -99.00 -90.00   69
 23  ω      5.00  32.00   1.00    5.08    --   36.18  85.00  29.14   27
 24  ω      3.00  30.00   1.00    5.08    --   36.18  88.00  97.21   27
 25  ω    -21.00  63.00   1.00    5.08    --   36.18 -77.00 150.00   84
 26  ω    -33.00  55.00   1.00    5.08    --   36.18 -38.00-150.00   88
 27  ω    -31.00  53.00   1.00    5.08    --   36.18 -57.00 -30.00   84
 28  ω      4.00  31.00   1.00    5.08    --   36.18  87.00 149.97   27
 29  ω    -31.00  53.00   1.00    5.08    --   36.18 -57.00-180.00   84
 30  ω      7.00  42.00   1.00    5.08    --   36.18  81.00 -92.12   35
 31  ω    -31.00  53.00   1.00    5.08    --   36.18 -57.00  60.00   84
 32  ω     89.00 150.00   1.00   20.32    --  109.99  30.00  30.00   61
 33  ω     89.00 178.00   1.00   20.32    --  109.99  30.00-180.00   89
 34  ω     89.00 178.00   1.00   20.32    --  109.99  30.00  60.00   89
 35  ω     72.00 178.00   1.00   20.32    --  109.99  15.00 150.00  106
;
_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      0.0065166000
_diffrn_orient_matrix_UB_12      0.0328489000
_diffrn_orient_matrix_UB_13      -0.1323303000
_diffrn_orient_matrix_UB_21      0.0111900500
_diffrn_orient_matrix_UB_22      0.0291745500
_diffrn_orient_matrix_UB_23      0.1395260000
_diffrn_orient_matrix_UB_31      0.0382372500
_diffrn_orient_matrix_UB_32      -0.0142359500
_diffrn_orient_matrix_UB_33      -0.0183755000
_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         0.856
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4561
_reflns_number_total             4659
_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 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Flack x determined using 1988 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4659
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.065
_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)+(0.0455P)²+128.5334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1111
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C19-C20 = C20-C21
 1.52 with sigma of 0.02
 C19-C21
 2.53 with sigma of 0.04
 C19-C20 \\sim C20-C21
 with sigma of 0.02
3. Rigid bond restraints
 C1, O2B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C1, Br1A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C3, O2A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C3, Br1B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C14, C15
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C3 \\sim O2A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.02 within 1.7A
C1 \\sim O2B: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.02 within 1.7A
C3 \\sim Br1B: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.02 within 1.7A
C1 \\sim Br1A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.02 within 1.7A
C14 \\sim C15: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
C19 \\sim C20 \\sim C21: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(O2B) = Uanis(C1)
5. Rigid body (RIGU) restrains
 C19, C20, C21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: Br1A(0.75) O2A(0.75) Br1B(0.25) O2B(0.25)
7.a Ternary CH refined with riding coordinates:
 B1(H1)
7.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B)
7.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C16(H16)
7.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), C19(H19A,H19B,H19C)
;
_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
Mo1 Mo 0.41784(2) 0.32925(2) 0.37811(8) 0.02850(17) Uani 1 1 d . . . . .
O1 O 0.3608(2) 0.3823(3) 0.5585(11) 0.081(3) Uani 1 1 d . . . . .
N1 N 0.44067(17) 0.3819(2) 0.2389(9) 0.0291(14) Uani 1 1 d . . . . .
N2 N 0.47642(17) 0.3876(2) 0.2391(8) 0.0269(13) Uani 1 1 d . . . . .
N3 N 0.46122(17) 0.29717(19) 0.2505(8) 0.0258(13) Uani 1 1 d . . . . .
N4 N 0.49388(16) 0.3148(2) 0.2447(8) 0.0266(13) Uani 1 1 d . . . . .
N5 N 0.46043(18) 0.3421(2) 0.5651(8) 0.0278(14) Uani 1 1 d . . . . .
N6 N 0.49274(19) 0.3547(2) 0.5127(8) 0.0301(15) Uani 1 1 d . . . . .
C1 C 0.3937(3) 0.2901(4) 0.4931(12) 0.049(2) Uani 1 1 d . U . . .
C2 C 0.3828(3) 0.3644(3) 0.4914(13) 0.049(2) Uani 1 1 d . . . . .
C3 C 0.3821(3) 0.3180(3) 0.2093(13) 0.047(2) Uani 1 1 d . U . . .
C4 C 0.3884(2) 0.4173(3) 0.1206(18) 0.054(2) Uani 1 1 d . . . . .
H4A H 0.380429 0.394675 0.056492 0.081 Uiso 1 1 calc R U . . .
H4B H 0.384099 0.441468 0.058841 0.081 Uiso 1 1 calc R U . . .
H4C H 0.376002 0.418233 0.225219 0.081 Uiso 1 1 calc R U . . .
C5 C 0.4271(2) 0.4132(3) 0.1537(13) 0.041(2) Uani 1 1 d . . . . .
C6 C 0.4535(2) 0.4389(3) 0.1052(14) 0.046(2) Uani 1 1 d . . . . .
H6 H 0.450878 0.462922 0.047744 0.055 Uiso 1 1 calc R U . . .
C7 C 0.4842(2) 0.4224(3) 0.1573(11) 0.038(2) Uani 1 1 d . . . . .
C8 C 0.5209(3) 0.4367(3) 0.1370(18) 0.056(3) Uani 1 1 d . . . . .
H8A H 0.531092 0.441209 0.245351 0.084 Uiso 1 1 calc R U . . .
H8B H 0.521008 0.461201 0.074154 0.084 Uiso 1 1 calc R U . . .
H8C H 0.534309 0.416757 0.078230 0.084 Uiso 1 1 calc R U . . .
C9 C 0.4330(3) 0.2350(3) 0.1503(13) 0.048(2) Uani 1 1 d . . . . .
H9A H 0.427847 0.222812 0.256549 0.072 Uiso 1 1 calc R U . . .
H9B H 0.438311 0.214512 0.069686 0.072 Uiso 1 1 calc R U . . .
H9C H 0.412955 0.250006 0.112972 0.072 Uiso 1 1 calc R U . . .
C10 C 0.4634(2) 0.2622(3) 0.1681(10) 0.0372(19) Uani 1 1 d . . . . .
C11 C 0.4981(3) 0.2574(2) 0.1108(12) 0.0395(19) Uani 1 1 d . . . . .
H11 H 0.507050 0.235653 0.051559 0.047 Uiso 1 1 calc R U . . .
C12 C 0.5157(2) 0.2901(3) 0.1580(10) 0.0356(19) Uani 1 1 d . . . . .
C13 C 0.5533(2) 0.3003(3) 0.1260(16) 0.051(2) Uani 1 1 d . . . . .
H13A H 0.554521 0.324426 0.060424 0.077 Uiso 1 1 calc R U . . .
H13B H 0.564285 0.278808 0.066132 0.077 Uiso 1 1 calc R U . . .
H13C H 0.565067 0.304401 0.230914 0.077 Uiso 1 1 calc R U . . .
C14 C 0.4289(3) 0.3300(3) 0.8348(9) 0.052(3) Uani 1 1 d . U . . .
H14A H 0.409577 0.347411 0.809166 0.079 Uiso 1 1 calc R U . . .
H14B H 0.434213 0.331763 0.952202 0.079 Uiso 1 1 calc R U . . .
H14C H 0.422644 0.302867 0.807443 0.079 Uiso 1 1 calc R U . . .
C15 C 0.4606(3) 0.3424(3) 0.7336(10) 0.040(2) Uani 1 1 d . U . . .
C16 C 0.4935(3) 0.3553(3) 0.7870(11) 0.041(2) Uani 1 1 d . . . . .
H16 H 0.500804 0.358493 0.897424 0.049 Uiso 1 1 calc R U . . .
C17 C 0.5130(2) 0.3625(3) 0.6452(12) 0.0398(19) Uani 1 1 d . . . . .
C18 C 0.5495(2) 0.3785(3) 0.6308(16) 0.054(2) Uani 1 1 d . . . . .
H18A H 0.562474 0.362714 0.551634 0.081 Uiso 1 1 calc R U . . .
H18B H 0.560793 0.377306 0.738283 0.081 Uiso 1 1 calc R U . . .
H18C H 0.548732 0.405861 0.593256 0.081 Uiso 1 1 calc R U . . .
B1 B 0.5004(2) 0.3565(3) 0.3245(10) 0.0269(18) Uani 1 1 d . . . . .
H1 H 0.529242 0.365526 0.304296 0.032 Uiso 1 1 calc R U . . .
Br1A Br 0.35771(4) 0.26464(5) 0.5991(3) 0.0691(5) Uani 0.75 1 d . U P A 1
O2A O 0.3598(3) 0.3144(4) 0.1142(16) 0.065(3) Uani 0.75 1 d . U P B 1
Br1B Br 0.34651(12) 0.29065(16) 0.1062(7) 0.0586(11) Uani 0.25 1 d . U P B 2
O2B O 0.3850(7) 0.2604(9) 0.565(3) 0.049(2) Uani 0.25 1 d . U P A 2
C19 C 0.4335(6) 0.4482(5) 0.639(3) 0.157(10) Uani 1 1 d D U . . .
H19A H 0.409828 0.455140 0.611745 0.235 Uiso 1 1 calc R U . . .
H19B H 0.433851 0.433436 0.742827 0.235 Uiso 1 1 calc R U . . .
H19C H 0.443260 0.431910 0.551613 0.235 Uiso 1 1 calc R U . . .
C20 C 0.4551(8) 0.4858(8) 0.658(4) 0.205(14) Uani 1 1 d D U . . .
H20A H 0.444071 0.507570 0.597053 0.247 Uiso 1 1 calc R U . . .
H20B H 0.456209 0.493372 0.775699 0.247 Uiso 1 1 calc R U . . .
C21 C 0.4908(8) 0.4790(9) 0.593(5) 0.231(15) Uani 1 1 d D U . . .
H21A H 0.489955 0.468114 0.480605 0.277 Uiso 1 1 calc R U . . .
H21B H 0.503464 0.460407 0.664588 0.277 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
Mo1 N1 2.253(7) . ?
Mo1 N3 2.218(7) . ?
Mo1 N5 2.247(7) . ?
Mo1 C1 1.843(11) . ?
Mo1 C2 1.996(11) . ?
Mo1 C3 1.951(10) . ?
O1 C2 1.158(12) . ?
N1 N2 1.377(9) . ?
N1 C5 1.349(11) . ?
N2 C7 1.366(11) . ?
N2 B1 1.541(11) . ?
N3 N4 1.378(9) . ?
N3 C10 1.342(11) . ?
N4 C12 1.361(10) . ?
N4 B1 1.552(11) . ?
N5 N6 1.367(10) . ?
N5 C15 1.344(10) . ?
N6 C17 1.335(11) . ?
N6 B1 1.531(11) . ?
C1 Br1A 1.823(10) . ?
C1 O2B 1.19(3) . ?
C3 O2A 1.147(14) . ?
C3 Br1B 1.832(11) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.507(12) . ?
C5 C6 1.379(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.358(13) . ?
C7 C8 1.487(12) . ?
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 1.481(12) . ?
C10 C11 1.411(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.335(13) . ?
C12 C13 1.494(12) . ?
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 1.513(15) . ?
C15 C16 1.394(14) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(14) . ?
C17 C18 1.497(13) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
B1 H1 1.1500 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 C20 1.509(18) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.48(2) . ?
C21 C21 1.57(6) 2_665 ?
C21 H21A 0.9700 . ?
C21 H21B 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
N3 Mo1 N1 82.1(2) . . ?
N3 Mo1 N5 81.8(2) . . ?
N5 Mo1 N1 84.2(2) . . ?
C1 Mo1 N1 172.4(4) . . ?
C1 Mo1 N3 105.0(4) . . ?
C1 Mo1 N5 99.6(4) . . ?
C1 Mo1 C2 81.8(5) . . ?
C1 Mo1 C3 81.8(4) . . ?
C2 Mo1 N1 91.4(3) . . ?
C2 Mo1 N3 172.6(4) . . ?
C2 Mo1 N5 94.1(4) . . ?
C3 Mo1 N1 94.6(3) . . ?
C3 Mo1 N3 96.4(3) . . ?
C3 Mo1 N5 177.9(3) . . ?
C3 Mo1 C2 87.6(4) . . ?
N2 N1 Mo1 119.3(5) . . ?
C5 N1 Mo1 134.7(6) . . ?
C5 N1 N2 105.9(7) . . ?
N1 N2 B1 119.8(6) . . ?
C7 N2 N1 109.4(7) . . ?
C7 N2 B1 130.8(7) . . ?
N4 N3 Mo1 119.0(5) . . ?
C10 N3 Mo1 133.7(6) . . ?
C10 N3 N4 107.4(7) . . ?
N3 N4 B1 121.0(6) . . ?
C12 N4 N3 108.2(6) . . ?
C12 N4 B1 130.8(7) . . ?
N6 N5 Mo1 120.5(5) . . ?
C15 N5 Mo1 131.9(7) . . ?
C15 N5 N6 107.5(8) . . ?
N5 N6 B1 119.0(7) . . ?
C17 N6 N5 109.9(7) . . ?
C17 N6 B1 131.1(8) . . ?
Br1A C1 Mo1 159.6(7) . . ?
O2B C1 Mo1 165.7(15) . . ?
O1 C2 Mo1 174.9(10) . . ?
O2A C3 Mo1 174.1(11) . . ?
Br1B C3 Mo1 157.5(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 122.3(8) . . ?
N1 C5 C6 110.0(8) . . ?
C6 C5 C4 127.7(9) . . ?
C5 C6 H6 126.5 . . ?
C7 C6 C5 107.1(8) . . ?
C7 C6 H6 126.5 . . ?
N2 C7 C8 121.9(8) . . ?
C6 C7 N2 107.6(8) . . ?
C6 C7 C8 130.4(9) . . ?
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 122.1(8) . . ?
N3 C10 C11 108.4(8) . . ?
C11 C10 C9 129.5(8) . . ?
C10 C11 H11 126.6 . . ?
C12 C11 C10 106.7(8) . . ?
C12 C11 H11 126.6 . . ?
N4 C12 C13 122.3(8) . . ?
C11 C12 N4 109.3(8) . . ?
C11 C12 C13 128.4(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 122.0(9) . . ?
N5 C15 C16 108.1(9) . . ?
C16 C15 C14 129.9(8) . . ?
C15 C16 H16 126.6 . . ?
C17 C16 C15 106.8(8) . . ?
C17 C16 H16 126.6 . . ?
N6 C17 C16 107.7(8) . . ?
N6 C17 C18 123.2(9) . . ?
C16 C17 C18 129.0(9) . . ?
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 . . ?
N2 B1 N4 109.0(6) . . ?
N2 B1 H1 109.3 . . ?
N4 B1 H1 109.3 . . ?
N6 B1 N2 110.2(6) . . ?
N6 B1 N4 109.6(7) . . ?
N6 B1 H1 109.3 . . ?
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 . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 C19 110(2) . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
C20 C21 C21 106(3) . 2_665 ?
C20 C21 H21A 110.5 . . ?
C20 C21 H21B 110.5 . . ?
C21 C21 H21A 110.5 2_665 . ?
C21 C21 H21B 110.5 2_665 . ?
H21A C21 H21B 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
Mo1 N1 N2 C7 -176.0(5) . . . . ?
Mo1 N1 N2 B1 3.9(9) . . . . ?
Mo1 N1 C5 C4 -5.7(15) . . . . ?
Mo1 N1 C5 C6 174.6(7) . . . . ?
Mo1 N3 N4 C12 -178.8(5) . . . . ?
Mo1 N3 N4 B1 -0.5(9) . . . . ?
Mo1 N3 C10 C9 -1.8(12) . . . . ?
Mo1 N3 C10 C11 179.2(6) . . . . ?
Mo1 N5 N6 C17 176.6(5) . . . . ?
Mo1 N5 N6 B1 -5.0(10) . . . . ?
Mo1 N5 C15 C14 4.4(14) . . . . ?
Mo1 N5 C15 C16 -175.7(6) . . . . ?
N1 N2 C7 C6 0.0(10) . . . . ?
N1 N2 C7 C8 180.0(9) . . . . ?
N1 N2 B1 N4 57.1(8) . . . . ?
N1 N2 B1 N6 -63.2(9) . . . . ?
N1 C5 C6 C7 1.9(12) . . . . ?
N2 N1 C5 C4 177.9(10) . . . . ?
N2 N1 C5 C6 -1.8(11) . . . . ?
N3 Mo1 C1 Br1A -156.3(17) . . . . ?
N3 Mo1 C1 O2B 23(6) . . . . ?
N3 N4 C12 C11 -0.7(9) . . . . ?
N3 N4 C12 C13 179.2(8) . . . . ?
N3 N4 B1 N2 -60.1(8) . . . . ?
N3 N4 B1 N6 60.6(9) . . . . ?
N3 C10 C11 C12 -1.1(10) . . . . ?
N4 N3 C10 C9 179.7(8) . . . . ?
N4 N3 C10 C11 0.6(9) . . . . ?
N5 Mo1 C1 Br1A 119.7(18) . . . . ?
N5 Mo1 C1 O2B -61(6) . . . . ?
N5 N6 C17 C16 -0.6(9) . . . . ?
N5 N6 C17 C18 -177.4(8) . . . . ?
N5 N6 B1 N2 63.8(10) . . . . ?
N5 N6 B1 N4 -56.2(9) . . . . ?
N5 C15 C16 C17 -0.4(11) . . . . ?
N6 N5 C15 C14 -179.9(8) . . . . ?
N6 N5 C15 C16 0.1(11) . . . . ?
C2 Mo1 C1 Br1A 26.9(18) . . . . ?
C2 Mo1 C1 O2B -153(6) . . . . ?
C3 Mo1 C1 Br1A -61.8(18) . . . . ?
C3 Mo1 C1 O2B 118(6) . . . . ?
C4 C5 C6 C7 -177.8(11) . . . . ?
C5 N1 N2 C7 1.1(9) . . . . ?
C5 N1 N2 B1 -179.0(7) . . . . ?
C5 C6 C7 N2 -1.1(11) . . . . ?
C5 C6 C7 C8 178.9(11) . . . . ?
C7 N2 B1 N4 -123.0(8) . . . . ?
C7 N2 B1 N6 116.6(9) . . . . ?
C9 C10 C11 C12 -180.0(9) . . . . ?
C10 N3 N4 C12 0.0(8) . . . . ?
C10 N3 N4 B1 178.4(7) . . . . ?
C10 C11 C12 N4 1.1(10) . . . . ?
C10 C11 C12 C13 -178.8(9) . . . . ?
C12 N4 B1 N2 117.8(8) . . . . ?
C12 N4 B1 N6 -121.5(9) . . . . ?
C14 C15 C16 C17 179.5(10) . . . . ?
C15 N5 N6 C17 0.3(10) . . . . ?
C15 N5 N6 B1 178.6(8) . . . . ?
C15 C16 C17 N6 0.6(10) . . . . ?
C15 C16 C17 C18 177.2(9) . . . . ?
C17 N6 B1 N2 -118.3(9) . . . . ?
C17 N6 B1 N4 121.7(9) . . . . ?
B1 N2 C7 C6 -179.9(8) . . . . ?
B1 N2 C7 C8 0.1(14) . . . . ?
B1 N4 C12 C11 -178.8(8) . . . . ?
B1 N4 C12 C13 1.0(14) . . . . ?
B1 N6 C17 C16 -178.7(9) . . . . ?
B1 N6 C17 C18 4.5(14) . . . . ?
C19 C20 C21 C21 172(2) . . . 2_665 ?

_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 1.679
_oxdiff_exptl_absorpt_empirical_full_min 0.613



_publcif_funding_html            
;
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3, n-hexane'
####################################################################### 
# 
# 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_lb053_faces
_database_code_depnum_ccdc_archive 'CCDC 2173047'
loop_
_audit_author_name
_audit_author_address
'Liam K. Burt'
;Australian National University (ANU)
Australia
;

_audit_update_record             
;
2022-05-15 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_publcif_datablock.id            {9ea03f56-cf93-4c8d-a949-ab32f06a7117}

# publcif _publ_body_element loop end
_audit_creation_date             2021-05-04
_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         'C44 H46 B Cl Mo N6 O2 P2 Pt'
_chemical_formula_sum            'C44 H46 B Cl Mo N6 O2 P2 Pt'
_chemical_formula_weight         1090.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         C44H46BClMoN6O2P2Pt
_chemical_oxdiff_usercomment     'Vap Diff. THF/Hex. r.t.'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 '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'

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

_cell_length_a                   10.6762(2)
_cell_length_b                   13.5205(4)
_cell_length_c                   15.4074(4)
_cell_angle_alpha                83.317(2)
_cell_angle_beta                 89.918(2)
_cell_angle_gamma                87.946(2)
_cell_volume                     2207.48(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12369
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.5900
_cell_measurement_theta_min      5.7660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.755
_exptl_absorpt_correction_T_max  0.585
_exptl_absorpt_correction_T_min  0.261
_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 red'
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -9 0 0.0473
1 8 -1 0.0906
-1 -2 -10 0.0977
-6 -1 -4 0.0815
-4 -2 -8 0.0934
7 -1 -1 0.0883
3 2 9 0.0670
-4 3 8 0.0744
5 6 0 0.0545
-2 8 0 0.0856

_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.137
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.3838 -8.6052 -0.0704 0.4173 0.8759 -0.2423
1.3043 8.4145 -1.2612 -0.4272 -0.8974 0.1106
-0.7414 -2.3706 -9.8266 -0.0261 -0.0603 -0.9978
-6.4022 -0.8407 -3.8373 0.8257 -0.2927 -0.4822
-4.2830 -2.1335 -7.7600 0.4933 -0.1764 -0.8518
6.8544 -0.6672 -1.0718 -0.9429 0.3328 -0.0116
3.1478 2.4923 8.7582 -0.3278 0.1182 0.9373
-3.8465 2.6122 7.9979 0.6133 -0.2144 0.7602
5.4910 5.5242 -0.3052 -0.9058 -0.3768 0.1938
-2.1688 8.1640 -0.1079 0.0781 -0.9841 0.1595

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16573
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.117
_diffrn_reflns_theta_min         4.121
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  55.00   1.00    1.00    --   37.05 -38.00 150.00   87
  2  ω     18.00  53.00   1.00    1.00    --   37.05  38.00 120.00   35
  3  ω     76.00 107.00   1.00    1.00    --   37.05  19.00  90.00   31
  4  ω     59.00 106.00   1.00    1.00    --   37.05  38.00 120.00   47
  5  ω      8.00  76.00   1.00    1.00    --   37.05 -99.00 120.00   68
  6  ω     36.00  89.00   1.00    1.00    --   37.05-125.00  30.00   53
  7  ω     26.00 106.00   1.00    1.00    --   37.05  38.00 -30.00   80
  8  ω      6.00  73.00   1.00    1.00    --   37.05 -99.00 -90.00   67
  9  ω      8.00  62.00   1.00    1.00    --   37.05  19.00  90.00   54
 10  ω     41.00 136.00   1.00    1.00    --  111.00 -25.00 -90.00   95
 11  ω    149.00 178.00   1.00    1.00    --  111.00  77.00-120.00   29
 12  ω    106.00 140.00   1.00    1.00    --  111.00  77.00-120.00   34
 13  ω     68.00 146.00   1.00    1.00    --  111.00 178.00 150.00   78
 14  ω     49.00 109.00   1.00    1.00    --  111.00-111.00 -90.00   60
 15  ω    141.00 178.00   1.00    1.00    --  111.00  50.00   0.00   37
 16  ω     42.00 121.00   1.00    1.00    --  111.00 -38.00  90.00   79
 17  ω     46.00  73.00   1.00    1.00    --  111.00 -50.00 -90.00   27
 18  ω     81.00 106.00   1.00    1.00    --  111.00 -92.00 -60.00   25
 19  ω     42.00 127.00   1.00    1.00    --  111.00 -25.00-180.00   85
 20  ω     76.00 118.00   1.00    1.00    --  111.00 -50.00 -90.00   42
 21  ω     83.00 109.00   1.00    1.00    --  111.00-111.00  60.00   26
 22  ω     51.00  78.00   1.00    1.00    --  111.00-111.00  60.00   27
 23  ω     43.00  70.00   1.00    1.00    --  111.00 -92.00 -60.00   27
 24  ω     44.00 153.00   1.00    1.00    --  111.00 -12.00  30.00  109
 25  ω    105.00 176.00   1.00    1.00    --  111.00 111.00-150.00   71
 26  ω     58.00 109.00   1.00    1.00    --  111.00-111.00 150.00   51
 27  ω     46.00 101.00   1.00    1.00    --  111.00 -92.00-180.00   55
 28  ω     76.00 138.00   1.00    1.00    --  111.00 -77.00-150.00   62
 29  ω     46.00  73.00   1.00    1.00    --  111.00 -77.00-150.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1371182000
_diffrn_orient_matrix_UB_12      -0.0265997000
_diffrn_orient_matrix_UB_13      0.0194205000
_diffrn_orient_matrix_UB_21      0.0425163000
_diffrn_orient_matrix_UB_22      -0.1088619000
_diffrn_orient_matrix_UB_23      0.0291919000
_diffrn_orient_matrix_UB_31      0.0154910000
_diffrn_orient_matrix_UB_32      0.0248936000
_diffrn_orient_matrix_UB_33      0.0943702000
_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                8509
_reflns_number_total             8625
_reflns_odcompleteness_completeness 99.18
_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 (Sheldrick, 2015)'
_refine_diff_density_max         1.999
_refine_diff_density_min         -2.410
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         8625
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.161
_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)+(0.0183P)²+6.2904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0671
_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. Rigid bond restraints
 C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C9 \\sim C10: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
4. Others
 Sof(Cl2)=Sof(O3)=1-FVAR(1)
 Sof(Cl1)=Sof(O2)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 B1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C16(H16), C22(H22), C23(H23), C24(H24), C25(H25), 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)
5.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)
;
_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 0.66803(2) 0.79793(2) 0.29466(2) 0.02226(5) Uani 1 1 d . . . . .
Mo1 Mo 0.75615(3) 0.64563(2) 0.20352(2) 0.02073(7) Uani 1 1 d . . . . .
P1 P 0.67343(9) 0.84755(7) 0.42894(6) 0.02381(18) Uani 1 1 d . . . . .
P2 P 0.61167(8) 0.95948(7) 0.24516(6) 0.02070(17) Uani 1 1 d . . . . .
O1 O 0.9926(3) 0.7776(3) 0.2008(2) 0.0484(9) Uani 1 1 d . . . . .
N1 N 0.8039(3) 0.6116(2) 0.0659(2) 0.0226(6) Uani 1 1 d . . . . .
N2 N 0.8046(3) 0.5145(2) 0.0473(2) 0.0230(6) Uani 1 1 d . . . . .
N3 N 0.5990(3) 0.5417(2) 0.1877(2) 0.0265(7) Uani 1 1 d . . . . .
N4 N 0.6183(3) 0.4656(2) 0.1375(2) 0.0245(6) Uani 1 1 d . . . . .
N5 N 0.8702(3) 0.5018(2) 0.2340(2) 0.0242(6) Uani 1 1 d . . . . .
N6 N 0.8346(3) 0.4199(2) 0.19636(19) 0.0214(6) Uani 1 1 d . . . . .
C1 C 0.7269(4) 0.6494(3) 0.3272(3) 0.0344(9) Uani 1 1 d . . . . .
C2 C 0.9061(4) 0.7288(3) 0.2032(3) 0.0362(10) Uani 1 1 d . . . . .
C3 C 0.6515(4) 0.7607(3) 0.1491(3) 0.0334(9) Uani 1 1 d . . . . .
C4 C 0.8607(5) 0.7765(3) -0.0113(3) 0.0403(10) Uani 1 1 d . . . . .
H4A H 0.779523 0.809418 -0.011562 0.060 Uiso 1 1 calc GR . . . .
H4B H 0.904144 0.799023 -0.064196 0.060 Uiso 1 1 calc GR . . . .
H4C H 0.907930 0.791888 0.038059 0.060 Uiso 1 1 calc GR . . . .
C5 C 0.8461(3) 0.6661(3) -0.0056(3) 0.0275(8) Uani 1 1 d . . . . .
C6 C 0.8745(4) 0.6054(3) -0.0703(3) 0.0303(8) Uani 1 1 d . . . . .
H6 H 0.905082 0.625082 -0.125967 0.036 Uiso 1 1 calc R . . . .
C7 C 0.8479(3) 0.5097(3) -0.0351(2) 0.0263(8) Uani 1 1 d . . . . .
C8 C 0.8602(4) 0.4142(3) -0.0748(3) 0.0355(9) Uani 1 1 d . . . . .
H8A H 0.910329 0.366695 -0.037341 0.053 Uiso 1 1 calc GR . . . .
H8B H 0.899667 0.425990 -0.130877 0.053 Uiso 1 1 calc GR . . . .
H8C H 0.778578 0.388578 -0.081629 0.053 Uiso 1 1 calc GR . . . .
C9 C 0.4164(4) 0.6197(4) 0.2587(4) 0.0590(16) Uani 1 1 d . U . . .
H9A H 0.458238 0.614073 0.314236 0.088 Uiso 1 1 calc GR . . . .
H9B H 0.329523 0.605427 0.267364 0.088 Uiso 1 1 calc GR . . . .
H9C H 0.423289 0.686207 0.229943 0.088 Uiso 1 1 calc GR . . . .
C10 C 0.4756(4) 0.5474(3) 0.2035(3) 0.0340(9) Uani 1 1 d . U . . .
C11 C 0.4157(4) 0.4757(3) 0.1625(3) 0.0335(9) Uani 1 1 d . . . . .
H11 H 0.330419 0.463768 0.163230 0.040 Uiso 1 1 calc R . . . .
C12 C 0.5081(4) 0.4259(3) 0.1208(3) 0.0286(8) Uani 1 1 d . . . . .
C13 C 0.4961(4) 0.3440(3) 0.0647(3) 0.0405(10) Uani 1 1 d . . . . .
H13A H 0.522220 0.366550 0.006273 0.061 Uiso 1 1 calc GR . . . .
H13B H 0.410342 0.325056 0.063851 0.061 Uiso 1 1 calc GR . . . .
H13C H 0.548045 0.287616 0.087711 0.061 Uiso 1 1 calc GR . . . .
C14 C 1.0232(4) 0.5372(4) 0.3479(3) 0.0437(11) Uani 1 1 d . . . . .
H14A H 1.062081 0.587952 0.309269 0.066 Uiso 1 1 calc GR . . . .
H14B H 1.086211 0.499507 0.383265 0.066 Uiso 1 1 calc GR . . . .
H14C H 0.964590 0.567763 0.384872 0.066 Uiso 1 1 calc GR . . . .
C15 C 0.9555(4) 0.4692(3) 0.2952(3) 0.0293(8) Uani 1 1 d . . . . .
C16 C 0.9723(4) 0.3656(3) 0.2988(3) 0.0317(8) Uani 1 1 d . . . . .
H16 H 1.025225 0.324574 0.336274 0.038 Uiso 1 1 calc R . . . .
C17 C 0.8946(4) 0.3368(3) 0.2358(2) 0.0262(8) Uani 1 1 d . . . . .
C18 C 0.8745(4) 0.2360(3) 0.2096(3) 0.0365(9) Uani 1 1 d . . . . .
H18A H 0.787074 0.221998 0.214080 0.055 Uiso 1 1 calc GR . . . .
H18B H 0.921980 0.187092 0.247392 0.055 Uiso 1 1 calc GR . . . .
H18C H 0.901505 0.234050 0.150324 0.055 Uiso 1 1 calc GR . . . .
C19 C 0.6592(3) 1.0329(3) 0.3324(2) 0.0230(7) Uani 1 1 d . . . . .
H19A H 0.749459 1.038974 0.332218 0.028 Uiso 1 1 calc R . . . .
H19B H 0.620343 1.099301 0.323265 0.028 Uiso 1 1 calc R . . . .
C20 C 0.6166(4) 0.9784(3) 0.4198(2) 0.0243(7) Uani 1 1 d . . . . .
H20A H 0.525825 0.981541 0.423075 0.029 Uiso 1 1 calc R . . . .
H20B H 0.649553 1.010355 0.467665 0.029 Uiso 1 1 calc R . . . .
C21 C 0.6880(3) 1.0168(3) 0.1476(2) 0.0232(7) Uani 1 1 d . . . . .
C22 C 0.8177(4) 1.0052(3) 0.1449(2) 0.0260(8) Uani 1 1 d . . . . .
H22 H 0.860648 0.971534 0.192611 0.031 Uiso 1 1 calc R . . . .
C23 C 0.8837(4) 1.0435(3) 0.0716(3) 0.0309(8) Uani 1 1 d . . . . .
H23 H 0.970595 1.036038 0.070443 0.037 Uiso 1 1 calc R . . . .
C24 C 0.8197(4) 1.0927(3) 0.0002(3) 0.0393(10) Uani 1 1 d . . . . .
H24 H 0.863950 1.118668 -0.048795 0.047 Uiso 1 1 calc R . . . .
C25 C 0.6912(5) 1.1035(4) 0.0013(3) 0.0427(11) Uani 1 1 d . . . . .
H25 H 0.648929 1.136106 -0.047143 0.051 Uiso 1 1 calc R . . . .
C26 C 0.6240(4) 1.0660(3) 0.0746(3) 0.0339(9) Uani 1 1 d . . . . .
H26 H 0.537101 1.073376 0.075196 0.041 Uiso 1 1 calc R . . . .
C30 C 0.4446(3) 0.9916(3) 0.2338(2) 0.0266(8) Uani 1 1 d . . . . .
C31 C 0.3988(4) 1.0903(3) 0.2236(3) 0.0361(9) Uani 1 1 d . . . . .
H31 H 0.454421 1.141948 0.220124 0.043 Uiso 1 1 calc R . . . .
C32 C 0.2715(5) 1.1117(4) 0.2185(3) 0.0467(12) Uani 1 1 d . . . . .
H32 H 0.241693 1.177643 0.211364 0.056 Uiso 1 1 calc R . . . .
C33 C 0.1884(4) 1.0355(4) 0.2241(3) 0.0480(12) Uani 1 1 d . . . . .
H33 H 0.102722 1.050291 0.220554 0.058 Uiso 1 1 calc R . . . .
C34 C 0.2316(4) 0.9380(4) 0.2348(3) 0.0457(12) Uani 1 1 d . . . . .
H34 H 0.175118 0.886934 0.238513 0.055 Uiso 1 1 calc R . . . .
C35 C 0.3604(4) 0.9155(3) 0.2402(3) 0.0341(9) Uani 1 1 d . . . . .
H35 H 0.389498 0.849397 0.248056 0.041 Uiso 1 1 calc R . . . .
C40 C 0.8300(4) 0.8507(3) 0.4753(2) 0.0284(8) Uani 1 1 d . . . . .
C41 C 0.8561(4) 0.9013(3) 0.5469(3) 0.0322(9) Uani 1 1 d . . . . .
H41 H 0.791437 0.933768 0.574040 0.039 Uiso 1 1 calc R . . . .
C42 C 0.9774(4) 0.9034(3) 0.5777(3) 0.0361(9) Uani 1 1 d . . . . .
H42 H 0.993819 0.937662 0.625187 0.043 Uiso 1 1 calc R . . . .
C43 C 1.0746(4) 0.8549(3) 0.5384(3) 0.0406(10) Uani 1 1 d . . . . .
H43 H 1.155986 0.855921 0.559704 0.049 Uiso 1 1 calc R . . . .
C44 C 1.0502(4) 0.8050(4) 0.4674(3) 0.0433(11) Uani 1 1 d . . . . .
H44 H 1.115368 0.772786 0.440438 0.052 Uiso 1 1 calc R . . . .
C45 C 0.9288(4) 0.8027(3) 0.4362(3) 0.0376(10) Uani 1 1 d . . . . .
H45 H 0.913095 0.768706 0.388485 0.045 Uiso 1 1 calc R . . . .
C50 C 0.5764(4) 0.7829(3) 0.5129(3) 0.0326(9) Uani 1 1 d . . . . .
C51 C 0.6173(6) 0.7501(4) 0.5965(3) 0.0605(16) Uani 1 1 d . . . . .
H51 H 0.697227 0.764466 0.614103 0.073 Uiso 1 1 calc R . . . .
C52 C 0.5390(8) 0.6955(5) 0.6543(4) 0.082(2) Uani 1 1 d . . . . .
H52 H 0.567145 0.674919 0.710883 0.099 Uiso 1 1 calc R . . . .
C53 C 0.4232(6) 0.6713(4) 0.6310(4) 0.0603(16) Uani 1 1 d . . . . .
H53 H 0.373131 0.632939 0.670115 0.072 Uiso 1 1 calc R . . . .
C54 C 0.3813(5) 0.7042(4) 0.5495(4) 0.0619(16) Uani 1 1 d . . . . .
H54 H 0.300884 0.689770 0.532906 0.074 Uiso 1 1 calc R . . . .
C55 C 0.4578(5) 0.7593(4) 0.4902(3) 0.0502(12) Uani 1 1 d . . . . .
H55 H 0.427990 0.780471 0.434151 0.060 Uiso 1 1 calc R . . . .
B1 B 0.7516(4) 0.4331(3) 0.1133(3) 0.0225(8) Uani 1 1 d . . . . .
H1 H 0.749850 0.359287 0.083133 0.027 Uiso 1 1 calc R . . . .
Cl1 Cl 0.7217(3) 0.57774(19) 0.42240(17) 0.0407(6) Uani 0.764(8) 1 d . . P A 1
O2 O 0.5811(18) 0.8084(13) 0.0935(11) 0.028(4) Uani 0.764(8) 1 d . . P A 1
Cl2 Cl 0.591(2) 0.8154(16) 0.0760(17) 0.034(3) Uani 0.236(8) 1 d . . P A 2
O3 O 0.751(3) 0.611(2) 0.4181(19) 0.053(6) Uani 0.236(8) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Mo1 2.7618(3) . ?
Pt1 P1 2.2495(9) . ?
Pt1 P2 2.2878(9) . ?
Pt1 C1 2.086(4) . ?
Pt1 C3 2.364(4) . ?
Mo1 N1 2.274(3) . ?
Mo1 N3 2.257(3) . ?
Mo1 N5 2.259(3) . ?
Mo1 C1 1.937(4) . ?
Mo1 C2 1.989(4) . ?
Mo1 C3 1.987(4) . ?
P1 C20 1.839(4) . ?
P1 C40 1.823(4) . ?
P1 C50 1.819(4) . ?
P2 C19 1.843(4) . ?
P2 C21 1.816(4) . ?
P2 C30 1.824(4) . ?
O1 C2 1.152(5) . ?
N1 N2 1.375(4) . ?
N1 C5 1.340(5) . ?
N2 C7 1.358(5) . ?
N2 B1 1.533(5) . ?
N3 N4 1.369(4) . ?
N3 C10 1.341(5) . ?
N4 C12 1.347(5) . ?
N4 B1 1.533(5) . ?
N5 N6 1.374(4) . ?
N5 C15 1.337(5) . ?
N6 C17 1.354(5) . ?
N6 B1 1.547(5) . ?
C1 Cl1 1.663(5) . ?
C1 O3 1.46(3) . ?
C3 O2 1.245(18) . ?
C3 Cl2 1.42(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.499(5) . ?
C5 C6 1.390(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.383(6) . ?
C7 C8 1.493(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C10 1.491(6) . ?
C10 C11 1.392(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(6) . ?
C12 C13 1.492(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C15 1.501(5) . ?
C15 C16 1.399(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(6) . ?
C17 C18 1.488(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.535(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.389(5) . ?
C21 C26 1.403(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.392(6) . ?
C26 H26 0.9300 . ?
C30 C31 1.396(6) . ?
C30 C35 1.386(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.380(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.378(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.372(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.398(6) . ?
C35 H35 0.9300 . ?
C40 C41 1.397(5) . ?
C40 C45 1.392(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.382(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.385(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.380(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.386(6) . ?
C45 H45 0.9300 . ?
C50 C51 1.379(6) . ?
C50 C55 1.373(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.388(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.350(10) . ?
C53 H53 0.9300 . ?
C53 C54 1.353(8) . ?
C54 H54 0.9300 . ?
C54 C55 1.393(7) . ?
C55 H55 0.9300 . ?
B1 H1 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
P1 Pt1 Mo1 140.84(3) . . ?
P1 Pt1 P2 86.58(3) . . ?
P1 Pt1 C3 174.36(11) . . ?
P2 Pt1 Mo1 129.85(2) . . ?
P2 Pt1 C3 87.97(10) . . ?
C1 Pt1 Mo1 44.45(12) . . ?
C1 Pt1 P1 98.63(12) . . ?
C1 Pt1 P2 174.19(12) . . ?
C1 Pt1 C3 86.89(16) . . ?
C3 Pt1 Mo1 44.78(10) . . ?
N1 Mo1 Pt1 141.73(8) . . ?
N3 Mo1 Pt1 108.94(8) . . ?
N3 Mo1 N1 82.46(11) . . ?
N3 Mo1 N5 83.16(11) . . ?
N5 Mo1 Pt1 136.67(8) . . ?
N5 Mo1 N1 79.71(11) . . ?
C1 Mo1 Pt1 48.95(12) . . ?
C1 Mo1 N1 169.31(15) . . ?
C1 Mo1 N3 94.16(14) . . ?
C1 Mo1 N5 89.83(15) . . ?
C1 Mo1 C2 93.08(17) . . ?
C1 Mo1 C3 102.79(18) . . ?
C2 Mo1 Pt1 78.78(11) . . ?
C2 Mo1 N1 89.73(14) . . ?
C2 Mo1 N3 171.81(14) . . ?
C2 Mo1 N5 93.05(15) . . ?
C3 Mo1 Pt1 56.93(12) . . ?
C3 Mo1 N1 87.43(14) . . ?
C3 Mo1 N3 90.63(14) . . ?
C3 Mo1 N5 166.33(14) . . ?
C3 Mo1 C2 91.50(18) . . ?
C20 P1 Pt1 107.75(11) . . ?
C40 P1 Pt1 114.73(13) . . ?
C40 P1 C20 103.62(18) . . ?
C50 P1 Pt1 117.54(14) . . ?
C50 P1 C20 105.02(17) . . ?
C50 P1 C40 106.87(19) . . ?
C19 P2 Pt1 105.25(12) . . ?
C21 P2 Pt1 117.95(12) . . ?
C21 P2 C19 104.62(16) . . ?
C21 P2 C30 107.18(17) . . ?
C30 P2 Pt1 117.48(13) . . ?
C30 P2 C19 102.37(17) . . ?
N2 N1 Mo1 119.3(2) . . ?
C5 N1 Mo1 133.8(2) . . ?
C5 N1 N2 106.6(3) . . ?
N1 N2 B1 120.1(3) . . ?
C7 N2 N1 109.7(3) . . ?
C7 N2 B1 130.1(3) . . ?
N4 N3 Mo1 119.0(2) . . ?
C10 N3 Mo1 133.0(3) . . ?
C10 N3 N4 106.6(3) . . ?
N3 N4 B1 120.3(3) . . ?
C12 N4 N3 110.0(3) . . ?
C12 N4 B1 129.6(3) . . ?
N6 N5 Mo1 118.2(2) . . ?
C15 N5 Mo1 133.8(3) . . ?
C15 N5 N6 106.7(3) . . ?
N5 N6 B1 120.2(3) . . ?
C17 N6 N5 109.9(3) . . ?
C17 N6 B1 129.4(3) . . ?
Mo1 C1 Pt1 86.60(18) . . ?
Cl1 C1 Pt1 130.0(2) . . ?
Cl1 C1 Mo1 142.8(3) . . ?
O3 C1 Pt1 119.9(12) . . ?
O3 C1 Mo1 150.8(12) . . ?
O1 C2 Mo1 178.4(4) . . ?
Mo1 C3 Pt1 78.28(16) . . ?
O2 C3 Pt1 123.4(8) . . ?
O2 C3 Mo1 157.0(8) . . ?
Cl2 C3 Pt1 130.0(9) . . ?
Cl2 C3 Mo1 151.7(10) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
N1 C5 C4 123.1(4) . . ?
N1 C5 C6 110.2(3) . . ?
C6 C5 C4 126.7(4) . . ?
C5 C6 H6 127.0 . . ?
C7 C6 C5 106.0(3) . . ?
C7 C6 H6 127.0 . . ?
N2 C7 C6 107.6(3) . . ?
N2 C7 C8 122.7(4) . . ?
C6 C7 C8 129.7(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
N3 C10 C9 123.4(4) . . ?
N3 C10 C11 109.6(4) . . ?
C11 C10 C9 127.0(4) . . ?
C10 C11 H11 126.9 . . ?
C12 C11 C10 106.1(3) . . ?
C12 C11 H11 126.9 . . ?
N4 C12 C11 107.7(3) . . ?
N4 C12 C13 123.3(4) . . ?
C11 C12 C13 128.9(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
N5 C15 C14 123.2(4) . . ?
N5 C15 C16 109.6(3) . . ?
C16 C15 C14 127.2(4) . . ?
C15 C16 H16 126.9 . . ?
C17 C16 C15 106.2(3) . . ?
C17 C16 H16 126.9 . . ?
N6 C17 C16 107.5(3) . . ?
N6 C17 C18 122.4(3) . . ?
C16 C17 C18 130.0(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P2 C19 H19A 110.2 . . ?
P2 C19 H19B 110.2 . . ?
H19A C19 H19B 108.5 . . ?
C20 C19 P2 107.6(2) . . ?
C20 C19 H19A 110.2 . . ?
C20 C19 H19B 110.2 . . ?
P1 C20 H20A 109.8 . . ?
P1 C20 H20B 109.8 . . ?
C19 C20 P1 109.5(2) . . ?
C19 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C22 C21 P2 116.4(3) . . ?
C22 C21 C26 119.3(3) . . ?
C26 C21 P2 124.2(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.5(4) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.3(4) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 120.1 . . ?
C25 C26 C21 119.7(4) . . ?
C25 C26 H26 120.1 . . ?
C31 C30 P2 122.1(3) . . ?
C35 C30 P2 118.8(3) . . ?
C35 C30 C31 119.0(4) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.5(4) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.1(5) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.3(4) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.1(5) . . ?
C35 C34 H34 120.0 . . ?
C30 C35 C34 120.0(4) . . ?
C30 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C41 C40 P1 123.1(3) . . ?
C45 C40 P1 118.5(3) . . ?
C45 C40 C41 118.4(4) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.5(4) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.4(4) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.7(4) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.1(4) . . ?
C45 C44 H44 120.0 . . ?
C40 C45 H45 119.6 . . ?
C44 C45 C40 120.9(4) . . ?
C44 C45 H45 119.6 . . ?
C51 C50 P1 124.1(4) . . ?
C55 C50 P1 118.1(3) . . ?
C55 C50 C51 117.7(4) . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 119.9(6) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 119.0 . . ?
C53 C52 C51 122.0(6) . . ?
C53 C52 H52 119.0 . . ?
C52 C53 H53 120.7 . . ?
C52 C53 C54 118.7(5) . . ?
C54 C53 H53 120.7 . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C55 120.5(6) . . ?
C55 C54 H54 119.7 . . ?
C50 C55 C54 121.2(5) . . ?
C50 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
N2 B1 N6 109.2(3) . . ?
N2 B1 H1 109.9 . . ?
N4 B1 N2 108.6(3) . . ?
N4 B1 N6 109.3(3) . . ?
N4 B1 H1 109.9 . . ?
N6 B1 H1 109.9 . . ?



_ins_header                      
;
TITL LB053_faces in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  10.676220  13.520523  15.407381  83.3168  89.9179  87.9456
ZERR    2.00   0.000249   0.000445   0.000447   0.0025   0.0022   0.0023
LATT  1
SFAC C H B N O P Cl Mo Pt
UNIT 88.00 92.00 2.00 12.00 4.00 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 1.271
_oxdiff_exptl_absorpt_empirical_full_min 0.888



_publcif_funding_html            
;
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF, n-hexane'
####################################################################### 
# 
# 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_lb071(1)_faces_manualred_new
_database_code_depnum_ccdc_archive 'CCDC 2173044'
loop_
_audit_author_name
_audit_author_address
'Liam K. Burt'
;Australian National University (ANU)
Australia
;

_audit_update_record             
;
2022-05-15 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_publcif_datablock.id            {441cde21-1cfc-4318-bb2a-dd5f1b6ad747}
# publcif _publ_body_element loop end
# start Validation Reply Form
_vrf_PLAT234_lb0711_faces_manualred_new 
;
PROBLEM: Large Hirshfeld Difference C12      --C13      .       0.23 Ang.  
RESPONSE: These carbons lie on the mirror plane
where restraints were used to somewhat stabilise
their position. The mirror plane made this
challenging and did not settle without. Hence
ellipsoids are larger than expected.
;
_vrf_PLAT300_lb0711_faces_manualred_new 
;
PROBLEM: Atom Site Occupancy of Br1        Constrained at       0.15 Check  
RESPONSE: See refine_special_details for explanations
or restrained occupancies to stabilise model.
;
_vrf_PLAT171_lb0711_faces_manualred_new 
;
PROBLEM: The CIF-Embedded .res File Contains EADP Records          2 Report
RESPONSE: As above, EADP was utilised to secure 
pyrazolyl carbons that lie on a mirror plane
given model destabilises without
;
# end Validation Reply Form
_audit_creation_date             2022-05-15
_audit_creation_method           
;
Olex2 1.5-alpha
(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         'C18 H22 B Br N6 O2 W'
_chemical_formula_sum            'C18 H22 B Br N6 O2 W'
_chemical_formula_weight         628.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         WC18H22B1N6O2Br
_chemical_oxdiff_usercomment     'Ch/n Hex vap diff over months,'
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'
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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   20.2626(3)
_cell_length_b                   13.7288(3)
_cell_length_c                   7.9566(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2213.38(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2643
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.5330
_cell_measurement_theta_min      5.9610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.003
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.256
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.79a (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    1.888
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1208
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 0 -8 0.0669
-2 4 5 0.0626
1 1 -9 0.0629
-13 0 2 0.0276
13 0 -1 0.0256
-1 -5 -2 0.0719
-5 -1 8 0.0185

_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.3466 0.3698 -8.1214 0.0321 0.1244 -0.9917
-1.8286 4.1835 5.0815 -0.2117 -0.8903 0.4033
0.8485 1.3647 -8.5773 0.3398 -0.1175 -0.9331
-12.7271 0.3197 2.1824 0.7488 -0.2658 0.6072
12.9696 -0.4921 -1.2122 -0.8098 0.2871 -0.5116
-0.6566 -5.0600 -1.7349 0.2321 0.9718 0.0421
-5.3857 -0.5654 8.0757 -0.0233 -0.0874 0.9959

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4431
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.075
_diffrn_reflns_theta_min         4.364
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00  99.00   1.00    1.00    --   36.95  19.00   0.00   89
  2  ω     20.00  66.00   1.00    1.00    --   36.95 -19.00 150.00   46
  3  ω     39.00  79.00   1.00    1.00    --   36.95-125.00 -60.00   40
  4  ω    -28.00   8.00   1.00    1.00    --   36.95 -19.00 150.00   36
  5  ω     53.00  85.00   1.00    1.99    --  111.00-111.00-150.00   32
  6  ω     42.00  94.00   1.00    1.99    --  111.00 -92.00 -60.00   52
  7  ω    108.00 148.00   1.00    1.99    --  111.00 111.00 120.00   40
  8  ω     44.00 127.00   1.00    1.99    --  111.00 -50.00 -30.00   83
  9  ω     49.00 108.00   1.00    1.99    --  111.00-111.00 120.00   59
;
_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      -0.0678303000
_diffrn_orient_matrix_UB_12      -0.0200924000
_diffrn_orient_matrix_UB_13      -0.0495223000
_diffrn_orient_matrix_UB_21      0.0135795000
_diffrn_orient_matrix_UB_22      -0.1886790000
_diffrn_orient_matrix_UB_23      -0.0149736000
_diffrn_orient_matrix_UB_31      -0.0315976000
_diffrn_orient_matrix_UB_32      -0.0383490000
_diffrn_orient_matrix_UB_33      0.0995629000
_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                2051
_reflns_number_total             2185
_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-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.494
_refine_diff_density_min         -2.230
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2185
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.137
_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)+(0.0278P)²+24.2584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1276
_refine_special_details          
;
Molecule is bisected by a mirror plane. The 
carbonyl and CBr ligands are disordered with respect 
to each other; the carbon sites appear to be common 
but the O and Cl are separate. The C in the mirror 
the plane was left at occupancy of 1 after freely refining
close to this value, however, the O and Cl were found
to freely refine around 0.35 and 0.25 respectively but
were later fixed at these values to stabilise the model.
Consequently, the complementary parts were matches also
at fixed values after free refinement. Initial
refinements were performed isotropically, however,
anisotropic displacement parameters were later introduced.
;
_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. Rigid bond restraints
 C1
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C2, O2
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C2, Br2
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C1, Br1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C2 \\sim O2: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
C1: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within
1.7A
C2 \\sim Br2: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
C1 \\sim Br1: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Uanis(C11) = Uanis(C12)
Uanis(C15) = Uanis(C14)
4. Others
 Fixed Sof: H11A(0.5) H11B(0.5) H11C(0.5) H15A(0.5) H15B(0.5) H15C(0.5)
 O2(0.65) Br1(0.15) Br2(0.35) O1(0.35)
5.a Ternary CH refined with riding coordinates:
 B1(H1)
5.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C23(H23)
5.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C25(H25A,H25B,
 H25C)
;
_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
W1 W 0.38528(2) 0.750000 0.37132(8) 0.0473(2) Uani 1 2 d S T P C .
N11 N 0.2977(4) 0.750000 0.2057(11) 0.039(2) Uani 1 2 d S T P . .
N12 N 0.2346(4) 0.750000 0.2713(12) 0.040(2) Uani 1 2 d S T P . .
N21 N 0.3251(3) 0.6430(5) 0.5138(8) 0.0430(15) Uani 1 1 d . . . . .
N22 N 0.2584(3) 0.6578(5) 0.5353(8) 0.0415(15) Uani 1 1 d . . . . .
C1 C 0.4563(6) 0.750000 0.5361(16) 0.062(4) Uani 1 2 d S TU P . .
C2 C 0.4351(4) 0.6566(7) 0.2452(13) 0.055(2) Uani 1 1 d . U . . .
C11 C 0.3570(9) 0.750000 -0.0811(14) 0.074(4) Uani 1 2 d S T P . .
H11A H 0.386160 0.800972 -0.044950 0.110 Uiso 0.5 1 calc R U P A -1
H11B H 0.344698 0.760723 -0.196106 0.110 Uiso 0.5 1 calc R U P A -1
H11C H 0.378953 0.688304 -0.071223 0.110 Uiso 0.5 1 calc R U P A -1
C12 C 0.2903(10) 0.750000 0.0376(15) 0.074(4) Uani 1 2 d S T P . .
C13 C 0.2234(9) 0.750000 0.000(2) 0.081(6) Uani 1 2 d S T P . .
H13 H 0.204813 0.750000 -0.106541 0.097 Uiso 1 2 calc R U P . .
C14 C 0.1902(8) 0.750000 0.148(2) 0.076(3) Uani 1 2 d S T P . .
C15 C 0.1174(7) 0.750000 0.182(2) 0.076(3) Uani 1 2 d S T P . .
H15A H 0.106422 0.803616 0.253781 0.114 Uiso 0.5 1 calc R U P B -1
H15B H 0.105088 0.689969 0.234915 0.114 Uiso 0.5 1 calc R U P B -1
H15C H 0.093940 0.756414 0.077213 0.114 Uiso 0.5 1 calc R U P B -1
C21 C 0.4087(6) 0.5196(9) 0.5929(15) 0.084(4) Uani 1 1 d . . . . .
H21A H 0.418231 0.485977 0.489846 0.126 Uiso 1 1 calc R U . . .
H21B H 0.413196 0.475320 0.685594 0.126 Uiso 1 1 calc R U . . .
H21C H 0.439037 0.572710 0.606533 0.126 Uiso 1 1 calc R U . . .
C22 C 0.3395(5) 0.5581(7) 0.5876(10) 0.056(2) Uani 1 1 d . . . . .
C23 C 0.2832(5) 0.5179(7) 0.6552(11) 0.060(3) Uani 1 1 d . . . . .
H23 H 0.280107 0.459213 0.713113 0.073 Uiso 1 1 calc R U . . .
C24 C 0.2327(5) 0.5811(6) 0.6205(11) 0.054(2) Uani 1 1 d . . . . .
C25 C 0.1604(5) 0.5716(8) 0.6572(14) 0.077(3) Uani 1 1 d . . . . .
H25A H 0.143951 0.632251 0.700001 0.115 Uiso 1 1 calc R U . . .
H25B H 0.153724 0.521293 0.739325 0.115 Uiso 1 1 calc R U . . .
H25C H 0.137317 0.555056 0.555803 0.115 Uiso 1 1 calc R U . . .
B1 B 0.2257(6) 0.750000 0.4621(19) 0.044(3) Uani 1 2 d S T P . .
H1 H 0.170356 0.750000 0.494085 0.053 Uiso 1 2 calc R U P . .
O2 O 0.4690(5) 0.5978(9) 0.1851(17) 0.075(3) Uani 0.65 1 d . U P C 1
Br1 Br 0.5205(3) 0.7262(10) 0.7056(9) 0.074(5) Uani 0.15 1 d . U P D 2
Br2 Br 0.48834(15) 0.5956(3) 0.0807(4) 0.0690(10) Uani 0.35 1 d . U P C 2
O1 O 0.4997(8) 0.726(2) 0.620(2) 0.065(12) Uani 0.35 1 d . . P D 4


_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
W1 N11 2.210(9) . ?
W1 N21 2.220(7) 7_575 ?
W1 N21 2.220(7) . ?
W1 C1 1.946(12) . ?
W1 C2 1.916(9) 7_575 ?
W1 C2 1.916(9) . ?
N11 N12 1.381(12) . ?
N11 C12 1.346(14) . ?
N12 C14 1.330(16) . ?
N12 B1 1.529(17) . ?
N21 N22 1.379(9) . ?
N21 C22 1.337(10) . ?
N22 C24 1.356(10) . ?
N22 B1 1.543(10) . ?
C1 Br1 1.902(14) . ?
C1 Br1 1.902(14) 7_575 ?
C1 O1 1.15(2) 7_575 ?
C1 O1 1.15(2) . ?
C2 O2 1.163(13) . ?
C2 Br2 1.891(9) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C12 1.65(2) . ?
C12 C13 1.39(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.35(3) . ?
C14 C15 1.50(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C22 1.499(14) . ?
C22 C23 1.377(14) . ?
C23 H23 0.9300 . ?
C23 C24 1.370(13) . ?
C24 C25 1.499(13) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
B1 H1 1.1500 . ?
Br1 Br1 0.65(3) 7_575 ?
O1 O1 0.66(7) 7_575 ?

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
N11 W1 N21 82.2(2) . . ?
N11 W1 N21 82.2(2) . 7_575 ?
N21 W1 N21 82.9(3) 7_575 . ?
C1 W1 N11 174.3(5) . . ?
C1 W1 N21 93.5(3) . . ?
C1 W1 N21 93.5(3) . 7_575 ?
C2 W1 N11 96.3(3) 7_575 . ?
C2 W1 N11 96.3(3) . . ?
C2 W1 N21 178.5(3) 7_575 . ?
C2 W1 N21 96.5(3) . . ?
C2 W1 N21 178.5(3) . 7_575 ?
C2 W1 N21 96.5(3) 7_575 7_575 ?
C2 W1 C1 87.9(4) 7_575 . ?
C2 W1 C1 87.9(4) . . ?
C2 W1 C2 84.0(6) . 7_575 ?
N12 N11 W1 121.2(7) . . ?
C12 N11 W1 133.0(11) . . ?
C12 N11 N12 105.8(12) . . ?
N11 N12 B1 119.0(9) . . ?
C14 N12 N11 110.3(12) . . ?
C14 N12 B1 130.7(13) . . ?
N22 N21 W1 120.3(5) . . ?
C22 N21 W1 133.0(6) . . ?
C22 N21 N22 106.7(7) . . ?
N21 N22 B1 119.7(7) . . ?
C24 N22 N21 108.9(7) . . ?
C24 N22 B1 131.4(8) . . ?
Br1 C1 W1 169.4(5) . . ?
Br1 C1 W1 169.4(5) 7_575 . ?
Br1 C1 Br1 19.8(8) 7_575 . ?
O1 C1 W1 162.5(16) 7_575 . ?
O1 C1 W1 162.5(16) . . ?
O1 C1 O1 34(3) . 7_575 ?
O2 C2 W1 172.4(11) . . ?
Br2 C2 W1 163.6(6) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
N11 C12 C11 118.5(15) . . ?
N11 C12 C13 108.8(15) . . ?
C13 C12 C11 132.7(13) . . ?
C12 C13 H13 126.3 . . ?
C14 C13 C12 107.4(12) . . ?
C14 C13 H13 126.3 . . ?
N12 C14 C13 107.7(14) . . ?
N12 C14 C15 122.3(17) . . ?
C13 C14 C15 130.0(15) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
N21 C22 C21 121.6(9) . . ?
N21 C22 C23 109.9(9) . . ?
C23 C22 C21 128.5(9) . . ?
C22 C23 H23 126.7 . . ?
C24 C23 C22 106.6(8) . . ?
C24 C23 H23 126.7 . . ?
N22 C24 C23 107.8(8) . . ?
N22 C24 C25 122.6(9) . . ?
C23 C24 C25 129.5(9) . . ?
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 . . ?
N12 B1 N22 108.9(7) . 7_575 ?
N12 B1 N22 108.9(7) . . ?
N12 B1 H1 109.6 . . ?
N22 B1 N22 110.3(10) . 7_575 ?
N22 B1 H1 109.6 . . ?
N22 B1 H1 109.6 7_575 . ?
Br1 Br1 C1 80.1(4) 7_575 . ?
O1 O1 C1 73.2(16) 7_575 . ?

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 N11 N12 C14 180.000(0) . . . . ?
W1 N11 N12 B1 0.000(1) . . . . ?
W1 N11 C12 C11 0.000(1) . . . . ?
W1 N11 C12 C13 180.000(1) . . . . ?
W1 N21 N22 C24 177.8(5) . . . . ?
W1 N21 N22 B1 -0.9(10) . . . . ?
W1 N21 C22 C21 3.5(14) . . . . ?
W1 N21 C22 C23 -177.8(6) . . . . ?
W1 C1 O1 O1 162(5) . . . 7_575 ?
N11 N12 C14 C13 0.000(1) . . . . ?
N11 N12 C14 C15 180.000(1) . . . . ?
N11 N12 B1 N22 60.2(7) . . . 7_575 ?
N11 N12 B1 N22 -60.2(7) . . . . ?
N11 C12 C13 C14 0.000(1) . . . . ?
N12 N11 C12 C11 180.000(0) . . . . ?
N12 N11 C12 C13 0.000(0) . . . . ?
N21 N22 C24 C23 0.8(10) . . . . ?
N21 N22 C24 C25 -176.7(8) . . . . ?
N21 N22 B1 N12 60.9(10) . . . . ?
N21 N22 B1 N22 -58.6(12) . . . 7_575 ?
N21 C22 C23 C24 0.1(11) . . . . ?
N22 N21 C22 C21 -178.4(9) . . . . ?
N22 N21 C22 C23 0.3(10) . . . . ?
C11 C12 C13 C14 180.0 . . . . ?
C12 N11 N12 C14 0.000(0) . . . . ?
C12 N11 N12 B1 180.000(1) . . . . ?
C12 C13 C14 N12 0.000(0) . . . . ?
C12 C13 C14 C15 180.000(1) . . . . ?
C14 N12 B1 N22 -119.8(7) . . . 7_575 ?
C14 N12 B1 N22 119.8(7) . . . . ?
C21 C22 C23 C24 178.7(10) . . . . ?
C22 N21 N22 C24 -0.7(9) . . . . ?
C22 N21 N22 B1 -179.3(8) . . . . ?
C22 C23 C24 N22 -0.5(10) . . . . ?
C22 C23 C24 C25 176.7(10) . . . . ?
C24 N22 B1 N12 -117.4(10) . . . . ?
C24 N22 B1 N22 123.1(9) . . . 7_575 ?
B1 N12 C14 C13 180.000(1) . . . . ?
B1 N12 C14 C15 0.000(2) . . . . ?
B1 N22 C24 C23 179.2(9) . . . . ?
B1 N22 C24 C25 1.7(15) . . . . ?




_ins_header                      
;
TITL LB071(1)_faces_manualred_NEW in Pna2(1) 
REM Pna2(1) (#33, found as Pc2(1)n in cab setting)
CELL 1.54184  20.262639   7.956648  13.728848  90.0000  90.0000  90.0000
ZERR    4.00   0.000333   0.000162   0.000253   0.0000   0.0000   0.0000
LATT -1
SYMM -x,-y, z+1/2 
SYMM  x+1/2,-y+1/2, z 
SYMM -x+1/2, y+1/2, z+1/2 
SFAC C H B N O Br W
UNIT 72.00 88.00 4.00 24.00 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 1.341
_oxdiff_exptl_absorpt_empirical_full_min 0.857



_publcif_funding_html            
;
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3, n-hexane'
####################################################################### 
# 
# 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_lb050_faces
_database_code_depnum_ccdc_archive 'CCDC 2173043'
loop_
_audit_author_name
_audit_author_address
'Liam K. Burt'
;Australian National University (ANU)
Australia
;

_audit_update_record             
;
2022-05-15 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_publcif_datablock.id            {216c8644-6d6c-4037-8803-df5011f9691b}
# publcif _publ_body_element loop end
# start Validation Reply Form
_vrf_PLAT171_lb050_faces         
;PROBLEM: The CIF-Embedded .res File Contains EADP Records
RESPONSE: this was used after failed attempts to better model a phenyl ring appearing with a two position disorder. Did not separate in addition
to DELU/SIMU proving unhelpful. Hence, EADP used as a last resort.
;
_vrf_PLAT177_lb050_faces         
;PROBLEM: The CIF-Embedded .res File Contains DELU Records
RESPONSE: DELU/SIMU used to assist in modelling the MeCN molecule bordering the unit cell, partly in the adjacent unit also. This proved useful
so the use was justfiied.
;
_vrf_PLAT178_lb050_faces         
;
PROBLEM: The CIF-Embedded. res File Contains SIMU Records

RESPONSE: See above
;
# end Validation Reply Form
_audit_creation_date             2021-04-23
_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         '2(C54 H52 B Cl Mo N6 O2 P2 Pt), 2.5(C2 H3 N)'
_chemical_formula_sum            'C113 H111.50 B2 Cl2 Mo2 N14.50 O4 P4 Pt2'
_chemical_formula_weight         2535.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         C113H111B2Cl2Mo2N14.5O4P4Pt2
_chemical_oxdiff_usercomment     'Vap diff, THF/MeCN, 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 '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'

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

_cell_length_a                   11.5638(2)
_cell_length_b                   21.0076(4)
_cell_length_c                   24.0458(5)
_cell_angle_alpha                71.105(2)
_cell_angle_beta                 80.456(2)
_cell_angle_gamma                78.496(2)
_cell_volume                     5383.22(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22075
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.6670
_cell_measurement_theta_min      4.1790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.101
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.313
_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 orange'
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2534
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 13 3 0.1049
7 0 7 0.0405
-7 1 -7 0.0478
-6 4 -6 0.0531
1 0 15 0.0240
1 0 -15 0.0175
-7 1 1 0.0464
7 -1 1 0.0379
-3 -13 -1 0.0828
-1 7 14 0.0534

_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.052
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.2742 13.4644 3.4698 -0.7261 0.6876 -0.0090
6.7727 -0.1379 7.0892 -0.0411 0.0357 0.9985
-6.6763 0.7501 -6.9388 0.0082 -0.0045 -1.0000
-5.9254 3.9933 -5.8901 -0.1682 0.1624 -0.9723
1.1613 0.0303 14.7611 -0.5147 -0.6745 0.5292
0.6004 -0.2944 -14.5917 0.5778 0.7560 -0.3076
-7.0943 1.0932 1.4325 -0.3343 -0.4331 -0.8370
7.2145 -1.0723 1.3682 0.2327 0.3000 0.9251
-2.8754 -12.7340 -0.6988 0.5672 -0.8235 -0.0092
-1.3210 7.3123 13.8875 -0.9234 -0.3836 0.0093

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41701
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.124
_diffrn_reflns_theta_min         3.925
_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 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  89.00   1.00    1.00    --   37.05   0.00 -30.00  121
  2  ω     27.00  78.00   1.00    1.00    --   37.05-125.00 150.00   51
  3  ω     24.00  97.00   1.00    1.00    --   37.05  38.00-180.00   73
  4  ω    -32.00  56.00   1.00    1.00    --   37.05 -38.00 -90.00   88
  5  ω      7.00  71.00   1.00    1.00    --   37.05 -99.00  60.00   64
  6  ω    -30.00  52.00   1.00    1.00    --   37.05 -57.00-180.00   82
  7  ω     38.00  88.00   1.00    1.00    --   37.05-125.00-120.00   50
  8  ω     11.00  76.00   1.00    1.00    --   37.05 -99.00 -60.00   65
  9  ω     44.00 112.00   1.00    4.02    --  111.00 -50.00-150.00   68
 10  ω     77.00 109.00   1.00    4.02    --  111.00-111.00  30.00   32
 11  ω     42.00 116.00   1.00    4.02    --  111.00 -38.00  60.00   74
 12  ω    107.00 135.00   1.00    4.02    --  111.00  77.00 120.00   28
 13  ω    136.00 168.00   1.00    4.02    --  111.00  77.00 120.00   32
 14  ω     46.00 129.00   1.00    4.02    --  111.00 -64.00 -30.00   83
 15  ω     45.00 128.00   1.00    4.02    --  111.00 -38.00 -30.00   83
 16  ω     77.00 104.00   1.00    4.02    --  111.00 -92.00-150.00   27
 17  ω     41.00 109.00   1.00    4.02    --  111.00-111.00   0.00   68
 18  ω     70.00 108.00   1.00    4.02    --  111.00-111.00 -60.00   38
 19  ω     42.00  70.00   1.00    4.02    --  111.00 -92.00-150.00   28
 20  ω     41.00  68.00   1.00    4.02    --  111.00-111.00 -60.00   27
 21  ω     45.00 157.00   1.00    4.02    --  111.00 -12.00 -60.00  112
 22  ω     42.00 136.00   1.00    4.02    --  111.00 -25.00 120.00   94
 23  ω     57.00 109.00   1.00    4.02    --  111.00-111.00 120.00   52
 24  ω     52.00 138.00   1.00    4.02    --  111.00 -77.00 120.00   86
 25  ω     41.00 152.00   1.00    4.02    --  111.00 -12.00-150.00  111
;
_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      0.0319380000
_diffrn_orient_matrix_UB_12      -0.0497103000
_diffrn_orient_matrix_UB_13      -0.0372823000
_diffrn_orient_matrix_UB_21      0.0591959000
_diffrn_orient_matrix_UB_22      0.0540726000
_diffrn_orient_matrix_UB_23      -0.0504633000
_diffrn_orient_matrix_UB_31      0.1190897000
_diffrn_orient_matrix_UB_32      -0.0276246000
_diffrn_orient_matrix_UB_33      0.0265401000
_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                19434
_reflns_number_total             20974
_reflns_odcompleteness_completeness 98.90
_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 1.171.40.79a (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 (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         1.591
_refine_diff_density_min         -1.495
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1303
_refine_ls_number_reflns         20974
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0213P)²+17.4226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C84, C85, N10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C84 \\sim C85 \\sim N10: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(C61B) = Uanis(C62B) = Uanis(C63B) = Uanis(C64B)
4. Others
 Fixed Sof: N10(0.5) C85(0.5) C84(0.5) H84A(0.5) H84B(0.5) H84C(0.5)
5.a Ternary CH refined with riding coordinates:
 B1A(H1A), B1B(H1B)
5.b Aromatic/amide H refined with riding coordinates:
 C65B(H65B), C31B(H31B), C21B(H21B), C31A(H31A), C25B(H25B), C6B(H6B),
 C75A(H75A), C35A(H35A), C41A(H41A), C41B(H41B), C6A(H6A), C65A(H65A),
 C51B(H51B), C71A(H71A), C51A(H51A), C55B(H55B), C35B(H35B), C25A(H25A),
 C42A(H42A), C71B(H71B), C16B(H16B), C32A(H32A), C23B(H23B), C16A(H16A),
 C21A(H21A), C75B(H75B), C22B(H22B), C33A(H33A), C64B(H64B), C11A(H11A),
 C61A(H61A), C73A(H73A), C11B(H11B), C72B(H72B), C73B(H73B), C42B(H42B),
 C72A(H72A), C52A(H52A), C24A(H24A), C45A(H45A), C32B(H32B), C53A(H53A),
 C34A(H34A), C55A(H55A), C53B(H53B), C54B(H54B), C52B(H52B), C43A(H43A),
 C24B(H24B), C45B(H45B), C34B(H34B), C33B(H33B), C74A(H74A), C54A(H54A),
 C74B(H74B), C44A(H44A), C23A(H23A), C62A(H62A), C63A(H63A), C64A(H64A),
 C22A(H22A), C43B(H43B), C44B(H44B), C61B(H61B), C63B(H63B), C62B(H62B)
5.c Idealised Me refined as rotating group:
 C14B(H14A,H14B,H14C), C9A(H9AA,H9AB,H9AC), C4B(H4BA,H4BB,H4BC), C4A(H4AA,H4AB,
 H4AC), C9B(H9BA,H9BB,H9BC), C8A(H8AA,H8AB,H8AC), C18A(H18D,H18E,H18F),
 C8B(H8BA,H8BB,H8BC), C18B(H18A,H18B,H18C), C13B(H13A,H13B,H13C), C14A(H14D,
 H14E,H14F), C13A(H13D,H13E,H13F), C80(H80A,H80B,H80C), C82(H82A,H82B,H82C),
 C84(H84A,H84B,H84C)
;
_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
Pt1B Pt 0.55288(2) 0.60407(2) 0.69246(2) 0.01862(4) Uani 1 1 d . . . . .
Pt1A Pt 0.37762(2) 0.06756(2) 0.77828(2) 0.02075(5) Uani 1 1 d . . . . .
Mo1A Mo 0.59091(3) 0.02418(2) 0.71794(2) 0.02042(7) Uani 1 1 d . . . . .
Mo1B Mo 0.71392(3) 0.53813(2) 0.77609(2) 0.02143(7) Uani 1 1 d . . . . .
Cl1B Cl 0.61124(10) 0.70304(5) 0.76811(5) 0.0305(2) Uani 1 1 d . . . . .
P1B P 0.44814(9) 0.70717(5) 0.64968(5) 0.0202(2) Uani 1 1 d . . . . .
P2A P 0.29380(9) -0.01723(5) 0.85648(5) 0.0215(2) Uani 1 1 d . . . . .
P2B P 0.51253(9) 0.53896(5) 0.63658(5) 0.0214(2) Uani 1 1 d . . . . .
P1A P 0.25628(9) 0.16262(5) 0.78996(5) 0.0225(2) Uani 1 1 d . . . . .
Cl1A Cl 0.50296(10) 0.19492(5) 0.67345(6) 0.0348(2) Uani 1 1 d . . . . .
O2A O 0.4100(3) -0.07616(16) 0.73629(14) 0.0290(7) Uani 1 1 d . . . . .
N5A N 0.5886(3) 0.04139(18) 0.62057(15) 0.0228(7) Uani 1 1 d . . . . .
N3A N 0.7541(3) 0.07628(18) 0.68832(16) 0.0228(7) Uani 1 1 d . . . . .
N5B N 0.8738(3) 0.58679(19) 0.77220(17) 0.0264(8) Uani 1 1 d . . . . .
N4A N 0.8295(3) 0.06789(19) 0.64001(17) 0.0250(7) Uani 1 1 d . . . . .
N3B N 0.6846(3) 0.54200(19) 0.86962(16) 0.0248(7) Uani 1 1 d . . . . .
N2B N 0.9119(3) 0.44335(19) 0.85823(16) 0.0251(7) Uani 1 1 d . . . . .
O2B O 0.8256(3) 0.5069(2) 0.65822(16) 0.0397(8) Uani 1 1 d . . . . .
O1A O 0.6319(3) -0.0186(2) 0.85175(16) 0.0451(9) Uani 1 1 d . . . . .
N1A N 0.7329(3) -0.06350(18) 0.70667(16) 0.0220(7) Uani 1 1 d . . . . .
O1B O 0.5071(3) 0.45261(18) 0.80160(17) 0.0400(8) Uani 1 1 d . . . . .
N6B N 0.9414(3) 0.5648(2) 0.81865(17) 0.0280(8) Uani 1 1 d . . . . .
N2A N 0.8150(3) -0.05458(19) 0.65757(16) 0.0242(7) Uani 1 1 d . . . . .
N1B N 0.8362(3) 0.44156(19) 0.82024(17) 0.0262(8) Uani 1 1 d . . . . .
N6A N 0.6942(3) 0.03701(18) 0.58449(16) 0.0242(7) Uani 1 1 d . . . . .
N4B N 0.7795(3) 0.53012(19) 0.90105(16) 0.0262(8) Uani 1 1 d . . . . .
C30B C 0.3365(4) 0.7419(2) 0.6999(2) 0.0246(9) Uani 1 1 d . . . . .
C30A C 0.1311(4) 0.1592(2) 0.8481(2) 0.0242(8) Uani 1 1 d . . . . .
C65B C 0.2893(4) 0.5258(2) 0.7009(3) 0.0364(11) Uani 1 1 d . . . . .
H65B H 0.312026 0.549279 0.723028 0.044 Uiso 1 1 calc R . . . .
C31B C 0.3228(4) 0.7074(3) 0.7599(2) 0.0307(10) Uani 1 1 d . . . . .
H31B H 0.368883 0.665256 0.774608 0.037 Uiso 1 1 calc R . . . .
C70A C 0.1544(4) -0.0354(2) 0.8429(2) 0.0259(9) Uani 1 1 d . . . . .
C3B C 0.7750(4) 0.5208(2) 0.6992(2) 0.0285(9) Uani 1 1 d . . . . .
C2B C 0.5824(4) 0.4856(2) 0.7891(2) 0.0304(10) Uani 1 1 d . . . . .
C70B C 0.5964(4) 0.4530(2) 0.6403(2) 0.0254(9) Uani 1 1 d . . . . .
C21B C 0.5376(4) 0.8287(2) 0.6373(2) 0.0273(9) Uani 1 1 d . . . . .
H21B H 0.476899 0.837089 0.665817 0.033 Uiso 1 1 calc R . . . .
C10A C 0.7960(4) 0.1197(2) 0.7074(2) 0.0264(9) Uani 1 1 d . . . . .
C31A C 0.1365(4) 0.1734(2) 0.9003(2) 0.0266(9) Uani 1 1 d . . . . .
H31A H 0.206137 0.184721 0.906469 0.032 Uiso 1 1 calc R . . . .
C20A C 0.3388(4) 0.2194(2) 0.8058(2) 0.0284(9) Uani 1 1 d . . . . .
C14B C 0.8797(5) 0.6717(3) 0.6718(2) 0.0398(12) Uani 1 1 d . . . . .
H14A H 0.881553 0.639051 0.651359 0.060 Uiso 1 1 calc GR . . . .
H14B H 0.929038 0.704897 0.648899 0.060 Uiso 1 1 calc GR . . . .
H14C H 0.799644 0.693957 0.677464 0.060 Uiso 1 1 calc GR . . . .
C60A C 0.3763(4) -0.1042(2) 0.8846(2) 0.0271(9) Uani 1 1 d . . . . .
C25B C 0.6430(5) 0.7579(2) 0.5783(2) 0.0352(11) Uani 1 1 d . . . . .
H25B H 0.653183 0.718338 0.567410 0.042 Uiso 1 1 calc R . . . .
C10B C 0.5872(4) 0.5564(2) 0.9050(2) 0.0297(10) Uani 1 1 d . . . . .
C6B C 0.9480(4) 0.3397(2) 0.8498(2) 0.0311(10) Uani 1 1 d . . . . .
H6B H 0.979963 0.294347 0.854098 0.037 Uiso 1 1 calc R . . . .
C75A C 0.1139(4) -0.0023(2) 0.7882(2) 0.0312(10) Uani 1 1 d . . . . .
H75A H 0.155846 0.029431 0.760024 0.037 Uiso 1 1 calc R . . . .
C20B C 0.5489(4) 0.7701(2) 0.61990(19) 0.0239(8) Uani 1 1 d . . . . .
C15B C 0.9248(4) 0.6360(2) 0.7307(2) 0.0282(9) Uani 1 1 d . . . . .
C35A C 0.0261(4) 0.1407(2) 0.8406(2) 0.0286(9) Uani 1 1 d . . . . .
H35A H 0.021322 0.129737 0.806649 0.034 Uiso 1 1 calc R . . . .
C1B C 0.6226(4) 0.6294(2) 0.74962(19) 0.0272(9) Uani 1 1 d . . . . .
C9A C 0.7422(5) 0.1387(3) 0.7619(2) 0.0350(11) Uani 1 1 d . . . . .
H9AA H 0.657985 0.151973 0.760930 0.053 Uiso 1 1 calc GR . . . .
H9AB H 0.776205 0.176060 0.763712 0.053 Uiso 1 1 calc GR . . . .
H9AC H 0.757861 0.100387 0.796190 0.053 Uiso 1 1 calc GR . . . .
C3A C 0.4677(4) -0.0358(2) 0.7347(2) 0.0301(10) Uani 1 1 d . . . . .
C50B C 0.5430(4) 0.5846(2) 0.5585(2) 0.0262(9) Uani 1 1 d . . . . .
C4B C 0.7891(5) 0.3547(2) 0.7806(2) 0.0339(10) Uani 1 1 d . . . . .
H4BA H 0.707684 0.356536 0.797416 0.051 Uiso 1 1 calc GR . . . .
H4BB H 0.821963 0.308708 0.781350 0.051 Uiso 1 1 calc GR . . . .
H4BC H 0.793577 0.383775 0.740462 0.051 Uiso 1 1 calc GR . . . .
C2A C 0.6135(4) -0.0028(3) 0.8036(2) 0.0314(10) Uani 1 1 d . . . . .
C41A C 0.2148(4) 0.1964(2) 0.6722(2) 0.0293(9) Uani 1 1 d . . . . .
H41A H 0.274455 0.159720 0.671151 0.035 Uiso 1 1 calc R . . . .
C41B C 0.3872(5) 0.7648(2) 0.5310(2) 0.0330(10) Uani 1 1 d . . . . .
H41B H 0.454725 0.785551 0.522151 0.040 Uiso 1 1 calc R . . . .
C6A C 0.8530(4) -0.1622(2) 0.7112(2) 0.0315(10) Uani 1 1 d . . . . .
H6A H 0.887294 -0.207680 0.724444 0.038 Uiso 1 1 calc R . . . .
C65A C 0.3630(4) -0.1566(2) 0.8628(2) 0.0317(10) Uani 1 1 d . . . . .
H65A H 0.311091 -0.147646 0.834591 0.038 Uiso 1 1 calc R . . . .
C40B C 0.3601(4) 0.7227(2) 0.5881(2) 0.0258(9) Uani 1 1 d . . . . .
C51B C 0.6541(4) 0.6048(2) 0.5420(2) 0.0283(9) Uani 1 1 d . . . . .
H51B H 0.706402 0.594130 0.570314 0.034 Uiso 1 1 calc R . . . .
C50A C 0.2692(4) 0.0079(2) 0.9241(2) 0.0259(9) Uani 1 1 d . . . . .
C17A C 0.6710(4) 0.0492(2) 0.5287(2) 0.0294(10) Uani 1 1 d . . . . .
C71A C 0.0916(4) -0.0840(3) 0.8843(2) 0.0322(10) Uani 1 1 d . . . . .
H71A H 0.119668 -0.107915 0.920589 0.039 Uiso 1 1 calc R . . . .
C51A C 0.3595(5) 0.0361(3) 0.9343(2) 0.0335(10) Uani 1 1 d . . . . .
H51A H 0.425150 0.043148 0.906219 0.040 Uiso 1 1 calc R . . . .
C55B C 0.4660(5) 0.6009(3) 0.5152(2) 0.0362(11) Uani 1 1 d . . . . .
H55B H 0.391843 0.586942 0.524820 0.043 Uiso 1 1 calc R . . . .
C1A C 0.4946(4) 0.1117(2) 0.71429(19) 0.0262(9) Uani 1 1 d . . . . .
C7A C 0.8878(4) -0.1143(2) 0.6600(2) 0.0288(9) Uani 1 1 d . . . . .
C60B C 0.3628(4) 0.5164(2) 0.6511(3) 0.0339(11) Uani 1 1 d . . . . .
C5B C 0.8582(4) 0.3781(2) 0.8158(2) 0.0269(9) Uani 1 1 d . . . . .
C35B C 0.2650(4) 0.8046(3) 0.6791(2) 0.0340(10) Uani 1 1 d . . . . .
H35B H 0.271482 0.828145 0.638924 0.041 Uiso 1 1 calc R . . . .
C25A C 0.2980(5) 0.2887(2) 0.7968(2) 0.0368(11) Uani 1 1 d . . . . .
H25A H 0.230321 0.309186 0.777712 0.044 Uiso 1 1 calc R . . . .
C5A C 0.7556(4) -0.1290(2) 0.7394(2) 0.0263(9) Uani 1 1 d . . . . .
C42A C 0.1609(4) 0.2336(3) 0.6215(2) 0.0327(10) Uani 1 1 d . . . . .
H42A H 0.185537 0.222271 0.586619 0.039 Uiso 1 1 calc R . . . .
C71B C 0.5626(4) 0.3976(2) 0.6863(2) 0.0307(10) Uani 1 1 d . . . . .
H71B H 0.500376 0.404646 0.714638 0.037 Uiso 1 1 calc R . . . .
C16B C 1.0258(5) 0.6456(3) 0.7502(2) 0.0341(10) Uani 1 1 d . . . . .
H16B H 1.076030 0.677205 0.729977 0.041 Uiso 1 1 calc R . . . .
C32A C 0.0395(5) 0.1709(2) 0.9433(2) 0.0315(10) Uani 1 1 d . . . . .
H32A H 0.044618 0.180442 0.977958 0.038 Uiso 1 1 calc R . . . .
C23B C 0.7075(5) 0.8623(2) 0.5695(2) 0.0345(11) Uani 1 1 d . . . . .
H23B H 0.759211 0.893762 0.552041 0.041 Uiso 1 1 calc R . . . .
C16A C 0.5498(5) 0.0610(2) 0.5277(2) 0.0308(10) Uani 1 1 d . . . . .
H16A H 0.508641 0.070628 0.495109 0.037 Uiso 1 1 calc R . . . .
C21A C 0.4418(5) 0.1907(3) 0.8336(2) 0.0345(11) Uani 1 1 d . . . . .
H21A H 0.471783 0.144872 0.838724 0.041 Uiso 1 1 calc R . . . .
C7B C 0.9807(4) 0.3817(2) 0.8758(2) 0.0287(9) Uani 1 1 d . . . . .
C40A C 0.1809(4) 0.2132(2) 0.7245(2) 0.0284(9) Uani 1 1 d . . . . .
C4A C 0.6858(5) -0.1588(3) 0.7969(2) 0.0365(11) Uani 1 1 d . . . . .
H4AA H 0.697129 -0.138135 0.825436 0.055 Uiso 1 1 calc GR . . . .
H4AB H 0.712272 -0.207030 0.810801 0.055 Uiso 1 1 calc GR . . . .
H4AC H 0.603074 -0.150525 0.791573 0.055 Uiso 1 1 calc GR . . . .
C75B C 0.6915(4) 0.4410(2) 0.5988(2) 0.0339(10) Uani 1 1 d . . . . .
H75B H 0.715649 0.477170 0.567590 0.041 Uiso 1 1 calc R . . . .
C15A C 0.5018(4) 0.0556(2) 0.5859(2) 0.0276(9) Uani 1 1 d . . . . .
C22B C 0.6170(5) 0.8739(2) 0.6119(2) 0.0342(11) Uani 1 1 d . . . . .
H22B H 0.609233 0.912832 0.623527 0.041 Uiso 1 1 calc R . . . .
C17B C 1.0357(4) 0.5989(3) 0.8055(2) 0.0325(10) Uani 1 1 d . . . . .
C33A C -0.0648(4) 0.1543(3) 0.9346(2) 0.0348(11) Uani 1 1 d . . . . .
H33A H -0.130278 0.153578 0.962957 0.042 Uiso 1 1 calc R . . . .
C9B C 0.4653(5) 0.5724(3) 0.8874(2) 0.0389(12) Uani 1 1 d . . . . .
H9BA H 0.462237 0.608222 0.850510 0.058 Uiso 1 1 calc GR . . . .
H9BB H 0.410634 0.586900 0.917280 0.058 Uiso 1 1 calc GR . . . .
H9BC H 0.443909 0.532556 0.883043 0.058 Uiso 1 1 calc GR . . . .
C64B C 0.1832(6) 0.5006(4) 0.7176(4) 0.0690(11) Uani 1 1 d . . . . .
H64B H 0.135407 0.506836 0.751159 0.083 Uiso 1 1 calc R . . . .
C11A C 0.8973(4) 0.1401(2) 0.6706(2) 0.0320(10) Uani 1 1 d . . . . .
H11A H 0.942733 0.170425 0.673707 0.038 Uiso 1 1 calc R . . . .
C61A C 0.4536(5) -0.1192(3) 0.9266(2) 0.0373(11) Uani 1 1 d . . . . .
H61A H 0.463109 -0.085237 0.941636 0.045 Uiso 1 1 calc R . . . .
C73A C -0.0532(4) -0.0625(3) 0.8171(3) 0.0441(14) Uani 1 1 d . . . . .
H73A H -0.123632 -0.070755 0.808825 0.053 Uiso 1 1 calc R . . . .
C11B C 0.6197(5) 0.5546(3) 0.9594(2) 0.0378(11) Uani 1 1 d . . . . .
H11B H 0.569462 0.563106 0.991472 0.045 Uiso 1 1 calc R . . . .
C12A C 0.9160(4) 0.1061(2) 0.6288(2) 0.0306(10) Uani 1 1 d . . . . .
C72B C 0.6202(5) 0.3319(2) 0.6905(2) 0.0342(11) Uani 1 1 d . . . . .
H72B H 0.595572 0.295395 0.721143 0.041 Uiso 1 1 calc R . . . .
C73B C 0.7140(5) 0.3205(2) 0.6494(2) 0.0359(11) Uani 1 1 d . . . . .
H73B H 0.752590 0.276434 0.652146 0.043 Uiso 1 1 calc R . . . .
C42B C 0.3139(6) 0.7760(3) 0.4874(2) 0.0412(12) Uani 1 1 d . . . . .
H42B H 0.332396 0.804343 0.449572 0.049 Uiso 1 1 calc R . . . .
C72A C -0.0121(5) -0.0964(3) 0.8711(3) 0.0404(12) Uani 1 1 d . . . . .
H72A H -0.054576 -0.128000 0.899122 0.048 Uiso 1 1 calc R . . . .
C52A C 0.3537(5) 0.0539(3) 0.9852(2) 0.0401(12) Uani 1 1 d . . . . .
H52A H 0.414886 0.072992 0.991118 0.048 Uiso 1 1 calc R . . . .
C24A C 0.3578(5) 0.3276(3) 0.8162(3) 0.0426(13) Uani 1 1 d . . . . .
H24A H 0.330424 0.373931 0.809448 0.051 Uiso 1 1 calc R . . . .
C45A C 0.0883(4) 0.2681(2) 0.7255(2) 0.0347(11) Uani 1 1 d . . . . .
H45A H 0.063268 0.279775 0.760180 0.042 Uiso 1 1 calc R . . . .
C32B C 0.2406(5) 0.7355(3) 0.7982(2) 0.0403(12) Uani 1 1 d . . . . .
H32B H 0.232062 0.711846 0.838263 0.048 Uiso 1 1 calc R . . . .
C53A C 0.2576(5) 0.0434(3) 1.0271(2) 0.0419(13) Uani 1 1 d . . . . .
H53A H 0.253596 0.055361 1.061478 0.050 Uiso 1 1 calc R . . . .
C34A C -0.0712(4) 0.1387(3) 0.8837(2) 0.0337(10) Uani 1 1 d . . . . .
H34A H -0.140723 0.126787 0.878141 0.040 Uiso 1 1 calc R . . . .
B1A B 0.8137(4) 0.0153(2) 0.6105(2) 0.0239(9) Uani 1 1 d . . . . .
H1A H 0.889834 0.012405 0.573502 0.029 Uiso 1 1 calc R . . . .
C55A C 0.1714(5) -0.0027(2) 0.9669(2) 0.0311(10) Uani 1 1 d . . . . .
H55A H 0.109784 -0.021463 0.961075 0.037 Uiso 1 1 calc R . . . .
C8A C 0.9857(5) -0.1220(3) 0.6122(2) 0.0395(12) Uani 1 1 d . . . . .
H8AA H 0.953159 -0.109554 0.575171 0.059 Uiso 1 1 calc GR . . . .
H8AB H 1.024370 -0.168517 0.621513 0.059 Uiso 1 1 calc GR . . . .
H8AC H 1.042236 -0.092922 0.609138 0.059 Uiso 1 1 calc GR . . . .
C53B C 0.6116(6) 0.6574(3) 0.4420(2) 0.0439(13) Uani 1 1 d . . . . .
H53B H 0.634084 0.681846 0.403160 0.053 Uiso 1 1 calc R . . . .
B1B B 0.9077(5) 0.5086(3) 0.8750(2) 0.0255(10) Uani 1 1 d . . . . .
H1B H 0.973062 0.499045 0.909129 0.031 Uiso 1 1 calc R . . . .
C54B C 0.5009(6) 0.6382(3) 0.4575(2) 0.0464(15) Uani 1 1 d . . . . .
H54B H 0.448621 0.650205 0.428924 0.056 Uiso 1 1 calc R . . . .
C52B C 0.6887(5) 0.6404(2) 0.4841(2) 0.0372(11) Uani 1 1 d . . . . .
H52B H 0.764030 0.652735 0.473705 0.045 Uiso 1 1 calc R . . . .
C43A C 0.0710(4) 0.2874(3) 0.6227(2) 0.0376(11) Uani 1 1 d . . . . .
H43A H 0.034628 0.312144 0.588779 0.045 Uiso 1 1 calc R . . . .
C24B C 0.7213(5) 0.8039(3) 0.5530(2) 0.0369(11) Uani 1 1 d . . . . .
H24B H 0.783168 0.795449 0.524974 0.044 Uiso 1 1 calc R . . . .
C45B C 0.2581(4) 0.6922(2) 0.6005(2) 0.0317(10) Uani 1 1 d . . . . .
H45B H 0.238488 0.664209 0.638406 0.038 Uiso 1 1 calc R . . . .
C12B C 0.7422(5) 0.5374(3) 0.9552(2) 0.0362(11) Uani 1 1 d . . . . .
C34B C 0.1842(5) 0.8322(3) 0.7180(3) 0.0438(13) Uani 1 1 d . . . . .
H34B H 0.137999 0.874465 0.703792 0.053 Uiso 1 1 calc R . . . .
C33B C 0.1721(5) 0.7976(3) 0.7775(3) 0.0438(13) Uani 1 1 d . . . . .
H33B H 0.117768 0.816140 0.803465 0.053 Uiso 1 1 calc R . . . .
C18A C 0.7661(5) 0.0509(3) 0.4779(2) 0.0401(12) Uani 1 1 d . . . . .
H18D H 0.805577 0.089338 0.470656 0.060 Uiso 1 1 calc GR . . . .
H18E H 0.731072 0.054652 0.443243 0.060 Uiso 1 1 calc GR . . . .
H18F H 0.822473 0.009723 0.487334 0.060 Uiso 1 1 calc GR . . . .
C8B C 1.0740(5) 0.3666(3) 0.9167(2) 0.0391(12) Uani 1 1 d . . . . .
H8BA H 1.128860 0.398509 0.900450 0.059 Uiso 1 1 calc GR . . . .
H8BB H 1.115807 0.321195 0.921225 0.059 Uiso 1 1 calc GR . . . .
H8BC H 1.037164 0.370444 0.954509 0.059 Uiso 1 1 calc GR . . . .
C74A C 0.0105(5) -0.0162(3) 0.7751(3) 0.0430(13) Uani 1 1 d . . . . .
H74A H -0.015733 0.005616 0.738095 0.052 Uiso 1 1 calc R . . . .
C54A C 0.1668(5) 0.0150(3) 1.0184(2) 0.0380(12) Uani 1 1 d . . . . .
H54A H 0.102061 0.007743 1.047011 0.046 Uiso 1 1 calc R . . . .
C74B C 0.7499(5) 0.3751(3) 0.6041(3) 0.0391(12) Uani 1 1 d . . . . .
H74B H 0.814102 0.367656 0.576845 0.047 Uiso 1 1 calc R . . . .
C44A C 0.0349(5) 0.3044(3) 0.6747(2) 0.0389(12) Uani 1 1 d . . . . .
H44A H -0.025909 0.340647 0.675473 0.047 Uiso 1 1 calc R . . . .
C23A C 0.4572(6) 0.2981(3) 0.8454(2) 0.0445(13) Uani 1 1 d . . . . .
H23A H 0.495299 0.323939 0.859390 0.053 Uiso 1 1 calc R . . . .
C62A C 0.5179(5) -0.1845(3) 0.9470(3) 0.0466(14) Uani 1 1 d . . . . .
H62A H 0.570165 -0.193566 0.975147 0.056 Uiso 1 1 calc R . . . .
C63A C 0.5034(5) -0.2355(3) 0.9252(3) 0.0423(13) Uani 1 1 d . . . . .
H63A H 0.545437 -0.279159 0.938943 0.051 Uiso 1 1 calc R . . . .
C64A C 0.4268(5) -0.2216(3) 0.8831(3) 0.0394(12) Uani 1 1 d . . . . .
H64A H 0.417633 -0.255774 0.868147 0.047 Uiso 1 1 calc R . . . .
C22A C 0.5002(6) 0.2289(3) 0.8537(3) 0.0457(13) Uani 1 1 d . . . . .
H22A H 0.567938 0.208621 0.872798 0.055 Uiso 1 1 calc R . . . .
C43B C 0.2139(5) 0.7454(3) 0.5000(3) 0.0432(13) Uani 1 1 d . . . . .
H43B H 0.165426 0.752701 0.470544 0.052 Uiso 1 1 calc R . . . .
C18B C 1.1331(5) 0.5801(3) 0.8446(3) 0.0488(14) Uani 1 1 d . . . . .
H18A H 1.106265 0.596445 0.878169 0.073 Uiso 1 1 calc GR . . . .
H18B H 1.200955 0.600311 0.822847 0.073 Uiso 1 1 calc GR . . . .
H18C H 1.154609 0.531451 0.857724 0.073 Uiso 1 1 calc GR . . . .
C44B C 0.1860(5) 0.7036(3) 0.5564(3) 0.0439(13) Uani 1 1 d . . . . .
H44B H 0.118340 0.683079 0.564869 0.053 Uiso 1 1 calc R . . . .
C13B C 0.8244(6) 0.5277(4) 1.0005(2) 0.0521(16) Uani 1 1 d . . . . .
H13A H 0.868350 0.482407 1.009249 0.078 Uiso 1 1 calc GR . . . .
H13B H 0.778874 0.534373 1.035949 0.078 Uiso 1 1 calc GR . . . .
H13C H 0.878420 0.560160 0.985318 0.078 Uiso 1 1 calc GR . . . .
C14A C 0.3732(5) 0.0610(3) 0.6090(3) 0.0437(13) Uani 1 1 d . . . . .
H14D H 0.345149 0.019649 0.612519 0.065 Uiso 1 1 calc GR . . . .
H14E H 0.328873 0.098633 0.582198 0.065 Uiso 1 1 calc GR . . . .
H14F H 0.363035 0.068076 0.647092 0.065 Uiso 1 1 calc GR . . . .
C61B C 0.3283(6) 0.4811(4) 0.6186(4) 0.0690(11) Uani 1 1 d . . . . .
H61B H 0.377344 0.473618 0.585782 0.083 Uiso 1 1 calc R . . . .
C13A C 1.0137(5) 0.1070(3) 0.5793(3) 0.0463(14) Uani 1 1 d . . . . .
H13D H 1.059848 0.062381 0.585686 0.069 Uiso 1 1 calc GR . . . .
H13E H 1.063763 0.138957 0.577991 0.069 Uiso 1 1 calc GR . . . .
H13F H 0.980198 0.120265 0.542510 0.069 Uiso 1 1 calc GR . . . .
C63B C 0.1475(6) 0.4664(4) 0.6852(4) 0.0690(11) Uani 1 1 d . . . . .
H63B H 0.075723 0.449718 0.696598 0.083 Uiso 1 1 calc R . . . .
C81 C 0.7741(8) 0.3470(5) 1.0048(4) 0.078(2) Uani 1 1 d . . . . .
N8 N 0.8356(9) 0.3408(5) 1.0392(4) 0.105(3) Uani 1 1 d . . . . .
N9 N 0.8127(8) 0.7664(4) 0.9630(4) 0.093(2) Uani 1 1 d . . . . .
C80 C 0.6946(8) 0.3563(5) 0.9616(4) 0.082(3) Uani 1 1 d . . . . .
H80A H 0.709144 0.316930 0.947932 0.123 Uiso 1 1 calc GR . . . .
H80B H 0.707635 0.395847 0.928803 0.123 Uiso 1 1 calc GR . . . .
H80C H 0.614005 0.362263 0.979282 0.123 Uiso 1 1 calc GR . . . .
C62B C 0.2198(6) 0.4566(4) 0.6350(4) 0.0690(11) Uani 1 1 d . . . . .
H62B H 0.195796 0.433918 0.612538 0.083 Uiso 1 1 calc R . . . .
C83 C 0.8480(7) 0.7383(4) 0.9285(4) 0.072(2) Uani 1 1 d . . . . .
C82 C 0.8929(12) 0.7037(6) 0.8861(5) 0.133(5) Uani 1 1 d . . . . .
H82A H 0.916748 0.735672 0.849157 0.199 Uiso 1 1 calc GR . . . .
H82B H 0.832443 0.681523 0.880661 0.199 Uiso 1 1 calc GR . . . .
H82C H 0.960208 0.670224 0.899526 0.199 Uiso 1 1 calc GR . . . .
N10 N -0.025(2) 0.6299(15) 0.5256(9) 0.143(10) Uani 0.5 1 d . U P A -1
C85 C -0.0094(19) 0.570(2) 0.5255(11) 0.125(9) Uani 0.5 1 d . U P A -1
C84 C -0.005(2) 0.497(2) 0.5277(14) 0.162(13) Uani 0.5 1 d . U P A -1
H84A H -0.033475 0.495902 0.492820 0.243 Uiso 0.5 1 calc GR . P A -1
H84B H -0.054050 0.474845 0.562056 0.243 Uiso 0.5 1 calc GR . P A -1
H84C H 0.075380 0.473895 0.529709 0.243 Uiso 0.5 1 calc GR . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1B Mo1B 2.7999(4) . ?
Pt1B P1B 2.2671(10) . ?
Pt1B P2B 2.3551(10) . ?
Pt1B C1B 1.958(5) . ?
Pt1A Mo1A 2.7913(4) . ?
Pt1A P2A 2.3587(11) . ?
Pt1A P1A 2.2696(10) . ?
Pt1A C1A 1.986(4) . ?
Mo1A N5A 2.254(3) . ?
Mo1A N3A 2.267(4) . ?
Mo1A N1A 2.265(3) . ?
Mo1A C3A 1.994(5) . ?
Mo1A C2A 2.000(5) . ?
Mo1A C1A 1.934(5) . ?
Mo1B N5B 2.260(4) . ?
Mo1B N3B 2.244(4) . ?
Mo1B N1B 2.281(4) . ?
Mo1B C3B 1.987(5) . ?
Mo1B C2B 1.978(5) . ?
Mo1B C1B 1.955(4) . ?
Cl1B C1B 1.718(5) . ?
P1B C30B 1.827(4) . ?
P1B C20B 1.829(4) . ?
P1B C40B 1.842(5) . ?
P2A C70A 1.831(5) . ?
P2A C60A 1.850(5) . ?
P2A C50A 1.830(5) . ?
P2B C70B 1.853(4) . ?
P2B C50B 1.821(5) . ?
P2B C60B 1.834(5) . ?
P1A C30A 1.833(4) . ?
P1A C20A 1.830(5) . ?
P1A C40A 1.836(5) . ?
Cl1A C1A 1.718(5) . ?
O2A C3A 1.167(6) . ?
N5A N6A 1.381(5) . ?
N5A C15A 1.338(6) . ?
N3A N4A 1.370(5) . ?
N3A C10A 1.340(5) . ?
N5B N6B 1.372(5) . ?
N5B C15B 1.339(6) . ?
N4A C12A 1.345(6) . ?
N4A B1A 1.546(6) . ?
N3B N4B 1.371(5) . ?
N3B C10B 1.341(6) . ?
N2B N1B 1.379(5) . ?
N2B C7B 1.355(6) . ?
N2B B1B 1.539(6) . ?
O2B C3B 1.152(6) . ?
O1A C2A 1.139(6) . ?
N1A N2A 1.373(5) . ?
N1A C5A 1.343(6) . ?
O1B C2B 1.162(6) . ?
N6B C17B 1.362(6) . ?
N6B B1B 1.534(6) . ?
N2A C7A 1.355(6) . ?
N2A B1A 1.536(6) . ?
N1B C5B 1.342(6) . ?
N6A C17A 1.345(6) . ?
N6A B1A 1.536(6) . ?
N4B B1B 1.550(6) . ?
N4B C12B 1.349(6) . ?
C30B C31B 1.386(7) . ?
C30B C35B 1.395(6) . ?
C30A C31A 1.395(6) . ?
C30A C35A 1.401(6) . ?
C65B H65B 0.9300 . ?
C65B C60B 1.394(7) . ?
C65B C64B 1.381(8) . ?
C31B H31B 0.9300 . ?
C31B C32B 1.393(7) . ?
C70A C75A 1.384(6) . ?
C70A C71A 1.400(7) . ?
C70B C71B 1.393(7) . ?
C70B C75B 1.398(7) . ?
C21B H21B 0.9300 . ?
C21B C20B 1.398(6) . ?
C21B C22B 1.380(7) . ?
C10A C9A 1.497(7) . ?
C10A C11A 1.395(7) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.391(7) . ?
C20A C25A 1.395(7) . ?
C20A C21A 1.395(7) . ?
C14B H14A 0.9600 . ?
C14B H14B 0.9600 . ?
C14B H14C 0.9600 . ?
C14B C15B 1.495(7) . ?
C60A C65A 1.405(7) . ?
C60A C61A 1.378(7) . ?
C25B H25B 0.9300 . ?
C25B C20B 1.395(7) . ?
C25B C24B 1.381(7) . ?
C10B C9B 1.482(7) . ?
C10B C11B 1.406(7) . ?
C6B H6B 0.9300 . ?
C6B C5B 1.384(6) . ?
C6B C7B 1.371(7) . ?
C75A H75A 0.9300 . ?
C75A C74A 1.392(7) . ?
C15B C16B 1.401(7) . ?
C35A H35A 0.9300 . ?
C35A C34A 1.395(7) . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C50B C51B 1.388(7) . ?
C50B C55B 1.397(6) . ?
C4B H4BA 0.9600 . ?
C4B H4BB 0.9600 . ?
C4B H4BC 0.9600 . ?
C4B C5B 1.500(6) . ?
C41A H41A 0.9300 . ?
C41A C42A 1.388(7) . ?
C41A C40A 1.388(7) . ?
C41B H41B 0.9300 . ?
C41B C40B 1.394(6) . ?
C41B C42B 1.389(7) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.373(7) . ?
C6A C5A 1.398(6) . ?
C65A H65A 0.9300 . ?
C65A C64A 1.390(7) . ?
C40B C45B 1.397(7) . ?
C51B H51B 0.9300 . ?
C51B C52B 1.385(7) . ?
C50A C51A 1.388(7) . ?
C50A C55A 1.397(7) . ?
C17A C16A 1.376(7) . ?
C17A C18A 1.497(7) . ?
C71A H71A 0.9300 . ?
C71A C72A 1.382(7) . ?
C51A H51A 0.9300 . ?
C51A C52A 1.379(7) . ?
C55B H55B 0.9300 . ?
C55B C54B 1.393(8) . ?
C7A C8A 1.498(7) . ?
C60B C61B 1.385(8) . ?
C35B H35B 0.9300 . ?
C35B C34B 1.389(7) . ?
C25A H25A 0.9300 . ?
C25A C24A 1.394(8) . ?
C5A C4A 1.493(7) . ?
C42A H42A 0.9300 . ?
C42A C43A 1.379(7) . ?
C71B H71B 0.9300 . ?
C71B C72B 1.386(7) . ?
C16B H16B 0.9300 . ?
C16B C17B 1.380(7) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.385(7) . ?
C23B H23B 0.9300 . ?
C23B C22B 1.378(8) . ?
C23B C24B 1.381(7) . ?
C16A H16A 0.9300 . ?
C16A C15A 1.394(7) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.382(7) . ?
C7B C8B 1.498(7) . ?
C40A C45A 1.412(6) . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C75B H75B 0.9300 . ?
C75B C74B 1.390(7) . ?
C15A C14A 1.494(7) . ?
C22B H22B 0.9300 . ?
C17B C18B 1.497(7) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.383(7) . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C64B H64B 0.9300 . ?
C64B C63B 1.371(10) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.379(7) . ?
C61A H61A 0.9300 . ?
C61A C62A 1.397(7) . ?
C73A H73A 0.9300 . ?
C73A C72A 1.375(9) . ?
C73A C74A 1.383(9) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.385(7) . ?
C12A C13A 1.497(7) . ?
C72B H72B 0.9300 . ?
C72B C73B 1.380(8) . ?
C73B H73B 0.9300 . ?
C73B C74B 1.379(8) . ?
C42B H42B 0.9300 . ?
C42B C43B 1.377(9) . ?
C72A H72A 0.9300 . ?
C52A H52A 0.9300 . ?
C52A C53A 1.372(8) . ?
C24A H24A 0.9300 . ?
C24A C23A 1.377(9) . ?
C45A H45A 0.9300 . ?
C45A C44A 1.383(7) . ?
C32B H32B 0.9300 . ?
C32B C33B 1.368(8) . ?
C53A H53A 0.9300 . ?
C53A C54A 1.380(8) . ?
C34A H34A 0.9300 . ?
B1A H1A 1.1500 . ?
C55A H55A 0.9300 . ?
C55A C54A 1.393(7) . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C53B H53B 0.9300 . ?
C53B C54B 1.375(9) . ?
C53B C52B 1.373(8) . ?
B1B H1B 1.1500 . ?
C54B H54B 0.9300 . ?
C52B H52B 0.9300 . ?
C43A H43A 0.9300 . ?
C43A C44A 1.387(8) . ?
C24B H24B 0.9300 . ?
C45B H45B 0.9300 . ?
C45B C44B 1.388(7) . ?
C12B C13B 1.502(7) . ?
C34B H34B 0.9300 . ?
C34B C33B 1.377(9) . ?
C33B H33B 0.9300 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C74A H74A 0.9300 . ?
C54A H54A 0.9300 . ?
C74B H74B 0.9300 . ?
C44A H44A 0.9300 . ?
C23A H23A 0.9300 . ?
C23A C22A 1.399(8) . ?
C62A H62A 0.9300 . ?
C62A C63A 1.386(8) . ?
C63A H63A 0.9300 . ?
C63A C64A 1.379(8) . ?
C64A H64A 0.9300 . ?
C22A H22A 0.9300 . ?
C43B H43B 0.9300 . ?
C43B C44B 1.383(9) . ?
C18B H18A 0.9600 . ?
C18B H18B 0.9600 . ?
C18B H18C 0.9600 . ?
C44B H44B 0.9300 . ?
C13B H13A 0.9600 . ?
C13B H13B 0.9600 . ?
C13B H13C 0.9600 . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
C61B H61B 0.9300 . ?
C61B C62B 1.398(8) . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C63B H63B 0.9300 . ?
C63B C62B 1.399(10) . ?
C81 N8 1.139(12) . ?
C81 C80 1.440(12) . ?
N9 C83 1.146(11) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C62B H62B 0.9300 . ?
C83 C82 1.413(13) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
N10 C85 1.23(4) . ?
C85 C84 1.52(5) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1B Pt1B Mo1B 142.49(3) . . ?
P1B Pt1B P2B 101.05(4) . . ?
P2B Pt1B Mo1B 116.22(3) . . ?
C1B Pt1B Mo1B 44.27(13) . . ?
C1B Pt1B P1B 98.35(13) . . ?
C1B Pt1B P2B 160.48(13) . . ?
P2A Pt1A Mo1A 116.25(3) . . ?
P1A Pt1A Mo1A 142.40(3) . . ?
P1A Pt1A P2A 100.60(4) . . ?
C1A Pt1A Mo1A 43.87(13) . . ?
C1A Pt1A P2A 159.79(13) . . ?
C1A Pt1A P1A 98.77(13) . . ?
N5A Mo1A Pt1A 115.96(9) . . ?
N5A Mo1A N3A 84.38(13) . . ?
N5A Mo1A N1A 81.19(13) . . ?
N3A Mo1A Pt1A 127.32(9) . . ?
N1A Mo1A Pt1A 147.90(9) . . ?
N1A Mo1A N3A 78.88(13) . . ?
C3A Mo1A Pt1A 65.22(14) . . ?
C3A Mo1A N5A 88.80(16) . . ?
C3A Mo1A N3A 167.44(17) . . ?
C3A Mo1A N1A 89.67(16) . . ?
C3A Mo1A C2A 91.7(2) . . ?
C2A Mo1A Pt1A 72.10(13) . . ?
C2A Mo1A N5A 171.13(17) . . ?
C2A Mo1A N3A 93.49(17) . . ?
C2A Mo1A N1A 89.96(16) . . ?
C1A Mo1A Pt1A 45.34(13) . . ?
C1A Mo1A N5A 92.12(16) . . ?
C1A Mo1A N3A 89.08(16) . . ?
C1A Mo1A N1A 166.70(16) . . ?
C1A Mo1A C3A 101.73(19) . . ?
C1A Mo1A C2A 96.45(19) . . ?
N5B Mo1B Pt1B 118.33(10) . . ?
N5B Mo1B N1B 82.22(14) . . ?
N3B Mo1B Pt1B 124.17(10) . . ?
N3B Mo1B N5B 82.69(14) . . ?
N3B Mo1B N1B 79.62(13) . . ?
N1B Mo1B Pt1B 148.36(10) . . ?
C3B Mo1B Pt1B 69.23(13) . . ?
C3B Mo1B N5B 90.79(17) . . ?
C3B Mo1B N3B 166.59(16) . . ?
C3B Mo1B N1B 87.92(16) . . ?
C2B Mo1B Pt1B 69.55(14) . . ?
C2B Mo1B N5B 172.12(17) . . ?
C2B Mo1B N3B 92.62(17) . . ?
C2B Mo1B N1B 90.73(17) . . ?
C2B Mo1B C3B 92.47(19) . . ?
C1B Mo1B Pt1B 44.36(14) . . ?
C1B Mo1B N5B 88.56(17) . . ?
C1B Mo1B N3B 90.56(16) . . ?
C1B Mo1B N1B 167.27(17) . . ?
C1B Mo1B C3B 101.02(18) . . ?
C1B Mo1B C2B 97.86(19) . . ?
C30B P1B Pt1B 114.99(15) . . ?
C30B P1B C20B 104.6(2) . . ?
C30B P1B C40B 99.9(2) . . ?
C20B P1B Pt1B 109.38(14) . . ?
C20B P1B C40B 103.1(2) . . ?
C40B P1B Pt1B 122.92(14) . . ?
C70A P2A Pt1A 114.31(15) . . ?
C70A P2A C60A 101.4(2) . . ?
C60A P2A Pt1A 121.81(15) . . ?
C50A P2A Pt1A 109.31(15) . . ?
C50A P2A C70A 109.2(2) . . ?
C50A P2A C60A 99.4(2) . . ?
C70B P2B Pt1B 122.18(14) . . ?
C50B P2B Pt1B 108.24(14) . . ?
C50B P2B C70B 101.4(2) . . ?
C50B P2B C60B 109.7(2) . . ?
C60B P2B Pt1B 116.32(17) . . ?
C60B P2B C70B 97.6(2) . . ?
C30A P1A Pt1A 122.42(14) . . ?
C30A P1A C40A 100.5(2) . . ?
C20A P1A Pt1A 111.28(15) . . ?
C20A P1A C30A 100.8(2) . . ?
C20A P1A C40A 106.4(2) . . ?
C40A P1A Pt1A 113.53(15) . . ?
N6A N5A Mo1A 119.9(3) . . ?
C15A N5A Mo1A 133.7(3) . . ?
C15A N5A N6A 106.4(4) . . ?
N4A N3A Mo1A 120.3(3) . . ?
C10A N3A Mo1A 133.0(3) . . ?
C10A N3A N4A 106.6(4) . . ?
N6B N5B Mo1B 120.4(3) . . ?
C15B N5B Mo1B 133.0(3) . . ?
C15B N5B N6B 106.5(4) . . ?
N3A N4A B1A 120.2(3) . . ?
C12A N4A N3A 110.0(4) . . ?
C12A N4A B1A 129.6(4) . . ?
N4B N3B Mo1B 120.2(3) . . ?
C10B N3B Mo1B 133.1(3) . . ?
C10B N3B N4B 106.7(4) . . ?
N1B N2B B1B 120.5(4) . . ?
C7B N2B N1B 109.3(4) . . ?
C7B N2B B1B 130.2(4) . . ?
N2A N1A Mo1A 120.3(3) . . ?
C5A N1A Mo1A 132.6(3) . . ?
C5A N1A N2A 107.1(3) . . ?
N5B N6B B1B 120.9(4) . . ?
C17B N6B N5B 110.2(4) . . ?
C17B N6B B1B 128.9(4) . . ?
N1A N2A B1A 120.5(3) . . ?
C7A N2A N1A 109.4(4) . . ?
C7A N2A B1A 130.1(4) . . ?
N2B N1B Mo1B 119.9(3) . . ?
C5B N1B Mo1B 133.4(3) . . ?
C5B N1B N2B 106.6(4) . . ?
N5A N6A B1A 120.9(3) . . ?
C17A N6A N5A 109.3(4) . . ?
C17A N6A B1A 129.6(4) . . ?
N3B N4B B1B 121.3(3) . . ?
C12B N4B N3B 110.3(4) . . ?
C12B N4B B1B 128.3(4) . . ?
C31B C30B P1B 120.8(4) . . ?
C31B C30B C35B 118.4(4) . . ?
C35B C30B P1B 120.8(4) . . ?
C31A C30A P1A 122.5(3) . . ?
C31A C30A C35A 118.3(4) . . ?
C35A C30A P1A 119.2(3) . . ?
C60B C65B H65B 119.7 . . ?
C64B C65B H65B 119.7 . . ?
C64B C65B C60B 120.7(6) . . ?
C30B C31B H31B 119.8 . . ?
C30B C31B C32B 120.4(5) . . ?
C32B C31B H31B 119.8 . . ?
C75A C70A P2A 118.3(4) . . ?
C75A C70A C71A 119.2(4) . . ?
C71A C70A P2A 122.4(4) . . ?
O2B C3B Mo1B 170.0(4) . . ?
O1B C2B Mo1B 174.3(4) . . ?
C71B C70B P2B 118.5(4) . . ?
C71B C70B C75B 118.3(4) . . ?
C75B C70B P2B 123.3(4) . . ?
C20B C21B H21B 120.1 . . ?
C22B C21B H21B 120.1 . . ?
C22B C21B C20B 119.7(5) . . ?
N3A C10A C9A 123.1(4) . . ?
N3A C10A C11A 109.7(4) . . ?
C11A C10A C9A 127.2(4) . . ?
C30A C31A H31A 119.5 . . ?
C32A C31A C30A 121.1(4) . . ?
C32A C31A H31A 119.5 . . ?
C25A C20A P1A 123.3(4) . . ?
C25A C20A C21A 118.3(5) . . ?
C21A C20A P1A 118.1(4) . . ?
H14A C14B H14B 109.5 . . ?
H14A C14B H14C 109.5 . . ?
H14B C14B H14C 109.5 . . ?
C15B C14B H14A 109.5 . . ?
C15B C14B H14B 109.5 . . ?
C15B C14B H14C 109.5 . . ?
C65A C60A P2A 120.7(4) . . ?
C61A C60A P2A 121.2(4) . . ?
C61A C60A C65A 118.1(4) . . ?
C20B C25B H25B 119.6 . . ?
C24B C25B H25B 119.6 . . ?
C24B C25B C20B 120.8(5) . . ?
N3B C10B C9B 123.7(4) . . ?
N3B C10B C11B 109.6(4) . . ?
C11B C10B C9B 126.7(5) . . ?
C5B C6B H6B 126.7 . . ?
C7B C6B H6B 126.7 . . ?
C7B C6B C5B 106.6(4) . . ?
C70A C75A H75A 119.9 . . ?
C70A C75A C74A 120.2(5) . . ?
C74A C75A H75A 119.9 . . ?
C21B C20B P1B 123.6(4) . . ?
C25B C20B P1B 117.6(3) . . ?
C25B C20B C21B 118.8(4) . . ?
N5B C15B C14B 123.1(4) . . ?
N5B C15B C16B 109.9(4) . . ?
C16B C15B C14B 127.0(4) . . ?
C30A C35A H35A 119.8 . . ?
C34A C35A C30A 120.4(4) . . ?
C34A C35A H35A 119.8 . . ?
Mo1B C1B Pt1B 91.4(2) . . ?
Cl1B C1B Pt1B 134.5(3) . . ?
Cl1B C1B Mo1B 134.1(3) . . ?
C10A C9A H9AA 109.5 . . ?
C10A C9A H9AB 109.5 . . ?
C10A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
O2A C3A Mo1A 166.5(4) . . ?
C51B C50B P2B 115.2(3) . . ?
C51B C50B C55B 118.4(5) . . ?
C55B C50B P2B 126.4(4) . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C5B C4B H4BA 109.5 . . ?
C5B C4B H4BB 109.5 . . ?
C5B C4B H4BC 109.5 . . ?
O1A C2A Mo1A 176.9(4) . . ?
C42A C41A H41A 119.6 . . ?
C42A C41A C40A 120.9(5) . . ?
C40A C41A H41A 119.6 . . ?
C40B C41B H41B 119.8 . . ?
C42B C41B H41B 119.8 . . ?
C42B C41B C40B 120.3(5) . . ?
C7A C6A H6A 126.8 . . ?
C7A C6A C5A 106.3(4) . . ?
C5A C6A H6A 126.8 . . ?
C60A C65A H65A 119.6 . . ?
C64A C65A C60A 120.7(5) . . ?
C64A C65A H65A 119.6 . . ?
C41B C40B P1B 123.7(4) . . ?
C41B C40B C45B 118.9(4) . . ?
C45B C40B P1B 117.3(4) . . ?
C50B C51B H51B 119.3 . . ?
C52B C51B C50B 121.4(5) . . ?
C52B C51B H51B 119.3 . . ?
C51A C50A P2A 116.0(4) . . ?
C51A C50A C55A 118.6(4) . . ?
C55A C50A P2A 125.3(4) . . ?
N6A C17A C16A 108.6(4) . . ?
N6A C17A C18A 123.1(5) . . ?
C16A C17A C18A 128.3(5) . . ?
C70A C71A H71A 120.0 . . ?
C72A C71A C70A 119.9(5) . . ?
C72A C71A H71A 120.0 . . ?
C50A C51A H51A 119.3 . . ?
C52A C51A C50A 121.3(5) . . ?
C52A C51A H51A 119.3 . . ?
C50B C55B H55B 120.2 . . ?
C54B C55B C50B 119.6(5) . . ?
C54B C55B H55B 120.2 . . ?
Mo1A C1A Pt1A 90.80(19) . . ?
Cl1A C1A Pt1A 133.4(3) . . ?
Cl1A C1A Mo1A 135.8(3) . . ?
N2A C7A C6A 108.0(4) . . ?
N2A C7A C8A 122.6(4) . . ?
C6A C7A C8A 129.4(4) . . ?
C65B C60B P2B 119.3(4) . . ?
C61B C60B P2B 120.8(4) . . ?
C61B C60B C65B 119.1(5) . . ?
N1B C5B C6B 109.7(4) . . ?
N1B C5B C4B 122.9(4) . . ?
C6B C5B C4B 127.4(4) . . ?
C30B C35B H35B 119.8 . . ?
C34B C35B C30B 120.4(5) . . ?
C34B C35B H35B 119.8 . . ?
C20A C25A H25A 119.8 . . ?
C24A C25A C20A 120.5(5) . . ?
C24A C25A H25A 119.8 . . ?
N1A C5A C6A 109.2(4) . . ?
N1A C5A C4A 123.5(4) . . ?
C6A C5A C4A 127.3(4) . . ?
C41A C42A H42A 119.9 . . ?
C43A C42A C41A 120.2(5) . . ?
C43A C42A H42A 119.9 . . ?
C70B C71B H71B 119.5 . . ?
C72B C71B C70B 121.0(5) . . ?
C72B C71B H71B 119.5 . . ?
C15B C16B H16B 126.9 . . ?
C17B C16B C15B 106.3(4) . . ?
C17B C16B H16B 126.9 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A C31A 120.0(4) . . ?
C33A C32A H32A 120.0 . . ?
C22B C23B H23B 120.1 . . ?
C22B C23B C24B 119.8(4) . . ?
C24B C23B H23B 120.1 . . ?
C17A C16A H16A 127.3 . . ?
C17A C16A C15A 105.5(4) . . ?
C15A C16A H16A 127.3 . . ?
C20A C21A H21A 119.4 . . ?
C22A C21A C20A 121.3(5) . . ?
C22A C21A H21A 119.4 . . ?
N2B C7B C6B 107.8(4) . . ?
N2B C7B C8B 123.0(4) . . ?
C6B C7B C8B 129.2(4) . . ?
C41A C40A P1A 118.9(4) . . ?
C41A C40A C45A 118.6(4) . . ?
C45A C40A P1A 122.5(4) . . ?
C5A C4A H4AA 109.5 . . ?
C5A C4A H4AB 109.5 . . ?
C5A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C70B C75B H75B 119.9 . . ?
C74B C75B C70B 120.1(5) . . ?
C74B C75B H75B 119.9 . . ?
N5A C15A C16A 110.2(4) . . ?
N5A C15A C14A 123.0(4) . . ?
C16A C15A C14A 126.8(4) . . ?
C21B C22B H22B 119.5 . . ?
C23B C22B C21B 120.9(4) . . ?
C23B C22B H22B 119.5 . . ?
N6B C17B C16B 107.1(4) . . ?
N6B C17B C18B 122.4(5) . . ?
C16B C17B C18B 130.3(5) . . ?
C32A C33A H33A 120.1 . . ?
C34A C33A C32A 119.8(4) . . ?
C34A C33A H33A 120.1 . . ?
C10B C9B H9BA 109.5 . . ?
C10B C9B H9BB 109.5 . . ?
C10B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C65B C64B H64B 119.7 . . ?
C63B C64B C65B 120.6(7) . . ?
C63B C64B H64B 119.7 . . ?
C10A C11A H11A 127.1 . . ?
C12A C11A C10A 105.9(4) . . ?
C12A C11A H11A 127.1 . . ?
C60A C61A H61A 119.3 . . ?
C60A C61A C62A 121.4(5) . . ?
C62A C61A H61A 119.3 . . ?
C72A C73A H73A 120.1 . . ?
C72A C73A C74A 119.8(5) . . ?
C74A C73A H73A 120.1 . . ?
C10B C11B H11B 127.2 . . ?
C12B C11B C10B 105.7(4) . . ?
C12B C11B H11B 127.2 . . ?
N4A C12A C11A 107.8(4) . . ?
N4A C12A C13A 122.9(5) . . ?
C11A C12A C13A 129.3(5) . . ?
C71B C72B H72B 119.8 . . ?
C73B C72B C71B 120.4(5) . . ?
C73B C72B H72B 119.8 . . ?
C72B C73B H73B 120.4 . . ?
C74B C73B C72B 119.3(4) . . ?
C74B C73B H73B 120.4 . . ?
C41B C42B H42B 119.8 . . ?
C43B C42B C41B 120.4(5) . . ?
C43B C42B H42B 119.8 . . ?
C71A C72A H72A 119.7 . . ?
C73A C72A C71A 120.6(5) . . ?
C73A C72A H72A 119.7 . . ?
C51A C52A H52A 120.1 . . ?
C53A C52A C51A 119.9(5) . . ?
C53A C52A H52A 120.1 . . ?
C25A C24A H24A 119.7 . . ?
C23A C24A C25A 120.6(5) . . ?
C23A C24A H24A 119.7 . . ?
C40A C45A H45A 120.1 . . ?
C44A C45A C40A 119.9(5) . . ?
C44A C45A H45A 120.1 . . ?
C31B C32B H32B 119.6 . . ?
C33B C32B C31B 120.9(5) . . ?
C33B C32B H32B 119.6 . . ?
C52A C53A H53A 120.0 . . ?
C52A C53A C54A 120.1(5) . . ?
C54A C53A H53A 120.0 . . ?
C35A C34A H34A 119.8 . . ?
C33A C34A C35A 120.4(5) . . ?
C33A C34A H34A 119.8 . . ?
N4A B1A H1A 109.8 . . ?
N2A B1A N4A 108.7(4) . . ?
N2A B1A N6A 109.5(4) . . ?
N2A B1A H1A 109.8 . . ?
N6A B1A N4A 109.2(4) . . ?
N6A B1A H1A 109.8 . . ?
C50A C55A H55A 120.2 . . ?
C54A C55A C50A 119.6(5) . . ?
C54A C55A H55A 120.2 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C54B C53B H53B 120.1 . . ?
C52B C53B H53B 120.1 . . ?
C52B C53B C54B 119.7(5) . . ?
N2B B1B N4B 108.7(4) . . ?
N2B B1B H1B 110.1 . . ?
N6B B1B N2B 108.2(4) . . ?
N6B B1B N4B 109.4(4) . . ?
N6B B1B H1B 110.1 . . ?
N4B B1B H1B 110.1 . . ?
C55B C54B H54B 119.5 . . ?
C53B C54B C55B 121.0(5) . . ?
C53B C54B H54B 119.5 . . ?
C51B C52B H52B 120.1 . . ?
C53B C52B C51B 119.9(5) . . ?
C53B C52B H52B 120.1 . . ?
C42A C43A H43A 120.1 . . ?
C42A C43A C44A 119.8(5) . . ?
C44A C43A H43A 120.1 . . ?
C25B C24B H24B 120.1 . . ?
C23B C24B C25B 119.9(5) . . ?
C23B C24B H24B 120.1 . . ?
C40B C45B H45B 120.0 . . ?
C44B C45B C40B 120.1(5) . . ?
C44B C45B H45B 120.0 . . ?
N4B C12B C11B 107.7(4) . . ?
N4B C12B C13B 123.5(5) . . ?
C11B C12B C13B 128.8(5) . . ?
C35B C34B H34B 119.7 . . ?
C33B C34B C35B 120.5(5) . . ?
C33B C34B H34B 119.7 . . ?
C32B C33B C34B 119.4(5) . . ?
C32B C33B H33B 120.3 . . ?
C34B C33B H33B 120.3 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C75A C74A H74A 119.9 . . ?
C73A C74A C75A 120.1(5) . . ?
C73A C74A H74A 119.9 . . ?
C53A C54A C55A 120.5(5) . . ?
C53A C54A H54A 119.8 . . ?
C55A C54A H54A 119.8 . . ?
C75B C74B H74B 119.5 . . ?
C73B C74B C75B 120.9(5) . . ?
C73B C74B H74B 119.5 . . ?
C45A C44A C43A 120.7(5) . . ?
C45A C44A H44A 119.7 . . ?
C43A C44A H44A 119.7 . . ?
C24A C23A H23A 120.3 . . ?
C24A C23A C22A 119.3(5) . . ?
C22A C23A H23A 120.3 . . ?
C61A C62A H62A 120.2 . . ?
C63A C62A C61A 119.7(5) . . ?
C63A C62A H62A 120.2 . . ?
C62A C63A H63A 120.0 . . ?
C64A C63A C62A 119.9(5) . . ?
C64A C63A H63A 120.0 . . ?
C65A C64A H64A 119.9 . . ?
C63A C64A C65A 120.1(5) . . ?
C63A C64A H64A 119.9 . . ?
C21A C22A C23A 119.9(6) . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C42B C43B H43B 120.1 . . ?
C42B C43B C44B 119.7(5) . . ?
C44B C43B H43B 120.1 . . ?
C17B C18B H18A 109.5 . . ?
C17B C18B H18B 109.5 . . ?
C17B C18B H18C 109.5 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C45B C44B H44B 119.7 . . ?
C43B C44B C45B 120.5(5) . . ?
C43B C44B H44B 119.7 . . ?
C12B C13B H13A 109.5 . . ?
C12B C13B H13B 109.5 . . ?
C12B C13B H13C 109.5 . . ?
H13A C13B H13B 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
C15A C14A H14D 109.5 . . ?
C15A C14A H14E 109.5 . . ?
C15A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C60B C61B H61B 119.9 . . ?
C60B C61B C62B 120.1(7) . . ?
C62B C61B H61B 119.9 . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C64B C63B H63B 120.2 . . ?
C64B C63B C62B 119.6(6) . . ?
C62B C63B H63B 120.2 . . ?
N8 C81 C80 178.5(12) . . ?
C81 C80 H80A 109.5 . . ?
C81 C80 H80B 109.5 . . ?
C81 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C61B C62B C63B 119.8(7) . . ?
C61B C62B H62B 120.1 . . ?
C63B C62B H62B 120.1 . . ?
N9 C83 C82 179.3(11) . . ?
C83 C82 H82A 109.5 . . ?
C83 C82 H82B 109.5 . . ?
C83 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N10 C85 C84 173(3) . . ?
C85 C84 H84A 109.5 . . ?
C85 C84 H84B 109.5 . . ?
C85 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?



_ins_header                      
;
TITL LB050_faces in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  11.563793  21.007607  24.045758  71.1053  80.4559  78.4959
ZERR    2.00   0.000189   0.000443   0.000487   0.0019   0.0015   0.0016
LATT  1
SFAC C H B N O P Cl Mo Pt
UNIT 226.00 222.00 4.00 29.00 8.00 8.00 4.00 4.00 4.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.134
_oxdiff_exptl_absorpt_empirical_full_min 0.887



_publcif_funding_html            
;
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF, MeCN'
####################################################################### 
# 
# 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_lb052_faces
_database_code_depnum_ccdc_archive 'CCDC 2173046'
loop_
_audit_author_name
_audit_author_address
'Liam K. Burt'
;Australian National University (ANU)
Australia
;

_audit_update_record             
;
2022-05-15 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_publcif_datablock.id            {85e3c5fe-faa5-42ba-83fa-1e16079fef66}
# publcif _publ_body_element loop end
#start Validation Reply Form
_vrf_PLAT308_lb052_faces         
;
PROBLEM: Single Bonded Metal Atom in Structure (Unusual)
RESPONSE: Full molecular disorder exists in the molecule (2-3%) 
despite several attempts at absorption correction.As only the 
heavy elements from this contribution can be detected, they 
were modelled anisotropically.
;
_vrf_PLAT971_lb052_faces         
;
PROBLEM:  Check Calcd Resid. Dens.  0.85Ang From W1B             3.30 eA-3
PROBLEM:  Check Calcd Resid. Dens.  0.86Ang From Pt1B            2.67 eA-3   
RESPONSE: Residual denisty appears from heavy metals--tungsten
or platinum--despite performing an absorption correction. Strongly diffracting 
species.
;
#end Validation Reply Form
_audit_creation_date             2021-05-04
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.04.28 svn.r794ee209 for OlexSys, GUI svn.r6317)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C54 H52 B Cl N6 O2 P2 Pt0.97 W0.97), 0.06(Pt W), 2(C2 H3 N)'
_chemical_formula_sum            'C112 H110 B2 Cl2 N14 O4 P4 Pt2 W2'
_chemical_formula_weight         2690.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         C111H108.5B2Cl2N13.5O4P4Pt2W2
_chemical_oxdiff_usercomment     'Vap Diff. THF/MeCN. r.t.'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.5580(2)
_cell_length_b                   21.0234(3)
_cell_length_c                   24.0391(5)
_cell_angle_alpha                71.013(2)
_cell_angle_beta                 80.492(2)
_cell_angle_gamma                78.1020(10)
_cell_volume                     5374.29(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27032
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.6490
_cell_measurement_theta_min      3.8850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.095
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.79a (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 red'
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 14 5 0.0321
-2 -14 -7 0.0454
-1 2 -14 0.0297
1 -2 14 0.0239
7 1 0 0.0390
-7 -2 -3 0.0058
1 -3 -15 0.0332
1 3 16 0.0167

_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.047
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.8434 13.6257 4.5817 -0.1257 -0.9673 0.2202
-2.0641 -13.5417 -6.6261 0.1201 0.9268 -0.3559
-1.3984 1.6574 -13.9355 -0.0494 -0.3595 -0.9318
1.3686 -1.8505 13.8379 0.0511 0.3727 0.9265
7.4082 1.2126 0.4462 -0.9883 0.0252 0.1506
-7.4619 -1.7628 -3.2170 0.9454 -0.0246 -0.3250
0.5036 -2.8856 -15.1403 -0.3415 0.0063 -0.9399
1.1990 3.2216 15.5357 0.1197 -0.0006 0.9928

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            61874
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.129
_diffrn_reflns_theta_min         3.880
_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 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  29.00   1.00    2.48    --   37.29  90.00 -34.44   26
  2  ω     18.00 106.00   1.00    2.48    --   37.29  38.00  30.00   88
  3  ω     18.00 106.00   1.00    2.48    --   37.29  38.00-180.00   88
  4  ω      4.00  30.00   1.00    2.48    --   37.29  88.00 177.27   26
  5  ω      8.00  42.00   1.00    2.48    --   37.29  81.00 -93.63   34
  6  ω     13.00 104.00   1.00    2.48    --   37.29  72.00-138.26   91
  7  ω    -32.00  56.00   1.00    2.48    --   37.29 -38.00-150.00   88
  8  ω      8.00 109.00   1.00    2.48    --   37.29  19.00   0.00  101
  9  ω     27.00  91.00   1.00    2.48    --   37.29-125.00  90.00   64
 10  ω     21.00 105.00   1.00    2.48    --   37.29  57.00  90.00   84
 11  ω     41.00 136.00   1.00    9.91    --  111.00 -25.00 150.00   95
 12  ω    103.00 178.00   1.00    9.91    --  111.00  77.00 -60.00   75
 13  ω     44.00 131.00   1.00    9.91    --  111.00 -64.00 -60.00   87
 14  ω     41.00 109.00   1.00    9.91    --  111.00-111.00 -30.00   68
 15  ω     42.00 130.00   1.00    9.91    --  111.00 -38.00-180.00   88
 16  ω     41.00 109.00   1.00    9.91    --  111.00-111.00-180.00   68
 17  ω     91.00 178.00   1.00    9.91    --  111.00  64.00-180.00   87
 18  ω     41.00 136.00   1.00    9.91    --  111.00 -25.00   0.00   95
 19  ω     41.00 109.00   1.00    9.91    --  111.00-111.00-120.00   68
 20  ω     41.00 109.00   1.00    9.91    --  111.00-111.00 120.00   68
 21  ω     41.00 109.00   1.00    9.91    --  111.00-111.00  30.00   68
 22  ω     44.00 131.00   1.00    9.91    --  111.00 -64.00  90.00   87
 23  ω     41.00 136.00   1.00    9.91    --  111.00 -25.00-120.00   95
 24  ω     43.00 138.00   1.00    9.91    --  111.00 -77.00-120.00   95
 25  ω     41.00 109.00   1.00    9.91    --  111.00-111.00  90.00   68
 26  ω     42.00 178.00   1.00    9.91    --  111.00   0.00 -60.00  136
 27  ω    -64.00  30.00   1.00    2.48    --  -37.29  77.00   0.00   94
 28  ω      4.00  30.00   1.00    2.48    --   37.29  88.00  52.19   26
 29  ω     27.00  91.00   1.00    2.48    --   37.29-125.00 -90.00   64
 30  ω      4.00  30.00   1.00    2.48    --   37.29  88.00 123.91   26
 31  ω    -21.00  64.00   1.00    2.48    --   37.29 -77.00 -60.00   85
 32  ω      4.00  30.00   1.00    2.48    --   37.29  88.00  25.28   26
 33  ω    -32.00  56.00   1.00    2.48    --   37.29 -38.00  60.00   88
 34  ω    -30.00  54.00   1.00    2.48    --   37.29 -57.00   0.00   84
 35  ω      6.00  76.00   1.00    2.48    --   37.29 -99.00-180.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1349722000
_diffrn_orient_matrix_UB_12      0.0031598000
_diffrn_orient_matrix_UB_13      0.0174636000
_diffrn_orient_matrix_UB_21      0.0152838000
_diffrn_orient_matrix_UB_22      -0.0780973000
_diffrn_orient_matrix_UB_23      0.0149785000
_diffrn_orient_matrix_UB_31      0.0177421000
_diffrn_orient_matrix_UB_32      -0.0078156000
_diffrn_orient_matrix_UB_33      0.0641567000
_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                18930
_reflns_number_total             21031
_reflns_odcompleteness_completeness 99.35
_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 1.171.40.79a (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-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.114
_refine_diff_density_min         -2.017
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1357
_refine_ls_number_reflns         21031
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.133
_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)+(0.0233P)²+39.0675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.0995
_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. Rigid bond restraints
 C2B, O1B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N3, C2, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C2B \\sim O1B: within 1.16A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.16A
N3 \\sim C2 \\sim C7: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
4. Others
 Fixed Sof: Pt1B(0.97) W1B(0.97) Pt1C(0.03) W1C(0.03) Pt1D(0.03) W2D(0.03)
 Pt1A(0.97) W1A(0.97) N8(0.5) C73(0.5) H73C(0.5) H73D(0.5) H73E(0.5) C74(0.5)
 C2(0.5) N3(0.5) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5)
5.a Ternary CH refined with riding coordinates:
 B1B(H1B), B1A(H1A)
5.b Aromatic/amide H refined with riding coordinates:
 C6B(H6B), C11B(H11B), C16B(H16B), C21B(H21B), C22B(H22B), C23B(H23B),
 C24B(H24B), C25B(H25B), C31B(H31B), C32B(H32B), C33B(H33B), C34B(H34B),
 C35B(H35B), C41B(H41B), C42B(H42B), C43B(H43B), C44B(H44B), C45B(H45B),
 C51B(H51B), C52B(H52B), C53B(H53B), C54B(H54B), C55B(H55B), C61B(H61B),
 C62B(H62B), C63B(H63B), C64B(H64B), C65B(H65B), C71B(H71B), C72B(H72B),
 C73B(H73B), C74B(H74B), C75B(H75B), C6A(H6A), C11A(H11A), C16A(H16A),
 C21A(H21A), C22A(H22A), C23A(H23A), C24A(H24A), C25A(H25A), C31A(H31A),
 C32A(H32A), C33A(H33A), C34A(H34A), C35A(H35A), C41A(H41A), C42A(H42A),
 C43A(H43A), C44A(H44A), C45A(H45A), C51A(H51A), C52A(H52A), C53A(H53A),
 C54A(H54A), C55A(H55A), C61A(H61A), C62A(H62A), C63A(H63A), C64A(H64A),
 C65A(H65A), C71A(H71A), C72A(H72A), C73A(H73A), C74A(H74A), C75A(H75A)
5.c Idealised Me refined as rotating group:
 C4B(H4BA,H4BB,H4BC), C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC), C13B(H13A,H13B,
 H13C), C14B(H14A,H14B,H14C), C18B(H18A,H18B,H18C), C4A(H4AA,H4AB,H4AC),
 C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C13A(H13D,H13E,H13F), C14A(H14D,H14E,
 H14F), C18A(H18D,H18E,H18F), C71(H71C,H71D,H71E), C73(H73C,H73D,H73E), C7(H7A,
 H7B,H7C)
;
_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
Pt1B Pt 0.62178(2) 0.43433(2) 0.22187(2) 0.02097(6) Uani 0.97 1 d . . P A 1
W1B W 0.40789(2) 0.47905(2) 0.28181(2) 0.02093(6) Uani 0.97 1 d . . P A 1
Cl1B Cl 0.49949(15) 0.30718(8) 0.32801(8) 0.0372(4) Uani 1 1 d . . . A 1
P1B P 0.74487(14) 0.33909(8) 0.21093(7) 0.0242(3) Uani 1 1 d . . . A 1
P2B P 0.70431(14) 0.51866(8) 0.14350(7) 0.0233(3) Uani 1 1 d . . . A 1
O1B O 0.5886(4) 0.5790(2) 0.2633(2) 0.0320(10) Uani 1 1 d . U . A 1
O2B O 0.3673(5) 0.5225(3) 0.1476(2) 0.0453(13) Uani 1 1 d . . . A 1
N1B N 0.2658(4) 0.5658(3) 0.2930(2) 0.0246(10) Uani 1 1 d . . . A 1
N2B N 0.1840(4) 0.5571(3) 0.3422(2) 0.0254(11) Uani 1 1 d . . . A 1
N3B N 0.4087(4) 0.4615(3) 0.3790(2) 0.0236(10) Uani 1 1 d . . . A 1
N4B N 0.3034(5) 0.4651(3) 0.4156(2) 0.0245(10) Uani 1 1 d . . . A 1
N5B N 0.2474(4) 0.4266(3) 0.3113(2) 0.0248(10) Uani 1 1 d . . . A 1
N6B N 0.1693(5) 0.4355(3) 0.3589(2) 0.0257(11) Uani 1 1 d . . . A 1
C1B C 0.5059(6) 0.3903(3) 0.2865(3) 0.0289(13) Uani 1 1 d . . . A 1
C2B C 0.5307(6) 0.5397(4) 0.2652(3) 0.0331(14) Uani 1 1 d . U . A 1
C3B C 0.3851(6) 0.5063(4) 0.1968(3) 0.0348(15) Uani 1 1 d . . . A 1
C4B C 0.3124(7) 0.6617(4) 0.2024(3) 0.0391(16) Uani 1 1 d . . . A 1
H4BA H 0.395115 0.654175 0.207893 0.059 Uiso 1 1 calc R U . A 1
H4BB H 0.284121 0.709853 0.188429 0.059 Uiso 1 1 calc R U . A 1
H4BC H 0.302530 0.640738 0.173877 0.059 Uiso 1 1 calc R U . A 1
C5B C 0.2432(6) 0.6314(3) 0.2599(3) 0.0283(13) Uani 1 1 d . . . A 1
C6B C 0.1465(6) 0.6652(3) 0.2885(3) 0.0326(14) Uani 1 1 d . . . A 1
H6B H 0.112489 0.710941 0.275289 0.039 Uiso 1 1 calc R U . A 1
C7B C 0.1119(6) 0.6179(3) 0.3397(3) 0.0286(13) Uani 1 1 d . . . A 1
C8B C 0.0146(6) 0.6265(4) 0.3873(3) 0.0396(16) Uani 1 1 d . . . A 1
H8BA H -0.039076 0.595176 0.392704 0.059 Uiso 1 1 calc R U . A 1
H8BB H -0.027826 0.672357 0.376113 0.059 Uiso 1 1 calc R U . A 1
H8BC H 0.048159 0.617561 0.423549 0.059 Uiso 1 1 calc R U . A 1
C9B C 0.6252(6) 0.4420(5) 0.3905(4) 0.0443(19) Uani 1 1 d . . . A 1
H9BA H 0.633931 0.441510 0.350208 0.066 Uiso 1 1 calc R U . A 1
H9BB H 0.668958 0.400809 0.414023 0.066 Uiso 1 1 calc R U . A 1
H9BC H 0.655215 0.480571 0.392183 0.066 Uiso 1 1 calc R U . A 1
C10B C 0.4968(6) 0.4469(3) 0.4139(3) 0.0305(14) Uani 1 1 d . . . A 1
C11B C 0.4490(6) 0.4402(3) 0.4721(3) 0.0318(14) Uani 1 1 d . . . A 1
H11B H 0.490482 0.429814 0.504820 0.038 Uiso 1 1 calc R U . A 1
C12B C 0.3282(6) 0.4522(3) 0.4713(3) 0.0302(14) Uani 1 1 d . . . A 1
C13B C 0.2334(7) 0.4497(4) 0.5220(3) 0.0418(17) Uani 1 1 d . . . A 1
H13A H 0.177571 0.491388 0.513379 0.063 Uiso 1 1 calc R U . A 1
H13B H 0.268697 0.444004 0.557088 0.063 Uiso 1 1 calc R U . A 1
H13C H 0.193071 0.411994 0.527979 0.063 Uiso 1 1 calc R U . A 1
C14B C 0.2623(6) 0.3637(4) 0.2378(3) 0.0363(15) Uani 1 1 d . . . A 1
H14A H 0.249719 0.402605 0.203422 0.055 Uiso 1 1 calc R U . A 1
H14B H 0.226760 0.327630 0.234910 0.055 Uiso 1 1 calc R U . A 1
H14C H 0.346086 0.348658 0.240115 0.055 Uiso 1 1 calc R U . A 1
C15B C 0.2067(6) 0.3830(3) 0.2920(3) 0.0277(13) Uani 1 1 d . . . A 1
C16B C 0.1058(6) 0.3621(3) 0.3280(3) 0.0325(14) Uani 1 1 d . . . A 1
H16B H 0.062224 0.331141 0.324678 0.039 Uiso 1 1 calc R U . A 1
C17B C 0.0834(6) 0.3969(3) 0.3697(3) 0.0321(14) Uani 1 1 d . . . A 1
C18B C -0.0138(7) 0.3955(4) 0.4184(4) 0.048(2) Uani 1 1 d . . . A 1
H18A H -0.062944 0.439548 0.411213 0.071 Uiso 1 1 calc R U . A 1
H18B H 0.019547 0.384073 0.455155 0.071 Uiso 1 1 calc R U . A 1
H18C H -0.060884 0.361988 0.420531 0.071 Uiso 1 1 calc R U . A 1
C20B C 0.8208(6) 0.2885(3) 0.2762(3) 0.0292(13) Uani 1 1 d . . . A 1
C21B C 0.7875(6) 0.3058(3) 0.3285(3) 0.0311(14) Uani 1 1 d . . . A 1
H21B H 0.728100 0.342881 0.329375 0.037 Uiso 1 1 calc R U . A 1
C22B C 0.8418(6) 0.2686(4) 0.3791(3) 0.0357(15) Uani 1 1 d . . . A 1
H22B H 0.816987 0.280380 0.413750 0.043 Uiso 1 1 calc R U . A 1
C23B C 0.9315(6) 0.2147(4) 0.3788(3) 0.0359(15) Uani 1 1 d . . . A 1
H23B H 0.967587 0.190172 0.412989 0.043 Uiso 1 1 calc R U . A 1
C24B C 0.9684(7) 0.1967(4) 0.3269(3) 0.0397(16) Uani 1 1 d . . . A 1
H24B H 1.029256 0.160150 0.326440 0.048 Uiso 1 1 calc R U . A 1
C25B C 0.9145(7) 0.2333(4) 0.2761(3) 0.0372(16) Uani 1 1 d . . . A 1
H25B H 0.940226 0.221537 0.241457 0.045 Uiso 1 1 calc R U . A 1
C30B C 0.6635(6) 0.2811(3) 0.1956(3) 0.0293(13) Uani 1 1 d . . . A 1
C31B C 0.5613(7) 0.3106(4) 0.1672(3) 0.0365(15) Uani 1 1 d . . . A 1
H31B H 0.531788 0.356626 0.161623 0.044 Uiso 1 1 calc R U . A 1
C32B C 0.5026(8) 0.2723(4) 0.1471(4) 0.0461(19) Uani 1 1 d . . . A 1
H32B H 0.434512 0.292422 0.128030 0.055 Uiso 1 1 calc R U . A 1
C33B C 0.5469(8) 0.2035(4) 0.1558(4) 0.050(2) Uani 1 1 d . . . A 1
H33B H 0.510207 0.177932 0.140895 0.060 Uiso 1 1 calc R U . A 1
C34B C 0.6451(7) 0.1727(4) 0.1863(4) 0.0450(19) Uani 1 1 d . . . A 1
H34B H 0.671556 0.126089 0.194026 0.054 Uiso 1 1 calc R U . A 1
C35B C 0.7047(7) 0.2119(4) 0.2056(4) 0.0412(17) Uani 1 1 d . . . A 1
H35B H 0.772099 0.191570 0.225148 0.049 Uiso 1 1 calc R U . A 1
C40B C 0.8700(6) 0.3422(3) 0.1529(3) 0.0266(13) Uani 1 1 d . . . A 1
C41B C 0.8639(6) 0.3283(3) 0.1006(3) 0.0274(13) Uani 1 1 d . . . A 1
H41B H 0.793967 0.317509 0.094318 0.033 Uiso 1 1 calc R U . A 1
C42B C 0.9604(7) 0.3304(3) 0.0580(3) 0.0341(15) Uani 1 1 d . . . A 1
H42B H 0.955152 0.320872 0.023416 0.041 Uiso 1 1 calc R U . A 1
C43B C 1.0651(7) 0.3467(4) 0.0666(3) 0.0398(17) Uani 1 1 d . . . A 1
H43B H 1.130383 0.347225 0.038214 0.048 Uiso 1 1 calc R U . A 1
C44B C 1.0723(7) 0.3621(4) 0.1177(3) 0.0380(16) Uani 1 1 d . . . A 1
H44B H 1.141917 0.373814 0.123234 0.046 Uiso 1 1 calc R U . A 1
C45B C 0.9757(6) 0.3599(4) 0.1605(3) 0.0327(14) Uani 1 1 d . . . A 1
H45B H 0.980958 0.370375 0.194682 0.039 Uiso 1 1 calc R U . A 1
C50B C 0.7308(6) 0.4937(3) 0.0755(3) 0.0268(13) Uani 1 1 d . . . A 1
C51B C 0.6391(6) 0.4659(4) 0.0655(3) 0.0336(15) Uani 1 1 d . . . A 1
H51B H 0.573346 0.459023 0.093561 0.040 Uiso 1 1 calc R U . A 1
C52B C 0.6455(7) 0.4484(4) 0.0139(4) 0.0420(18) Uani 1 1 d . . . A 1
H52B H 0.584155 0.429981 0.007484 0.050 Uiso 1 1 calc R U . A 1
C53B C 0.7421(7) 0.4584(4) -0.0275(3) 0.0435(19) Uani 1 1 d . . . A 1
H53B H 0.746272 0.446583 -0.061950 0.052 Uiso 1 1 calc R U . A 1
C54B C 0.8327(7) 0.4857(4) -0.0184(3) 0.0407(17) Uani 1 1 d . . . A 1
H54B H 0.898237 0.492311 -0.046549 0.049 Uiso 1 1 calc R U . A 1
C55B C 0.8266(6) 0.5038(3) 0.0333(3) 0.0313(14) Uani 1 1 d . . . A 1
H55B H 0.887848 0.522711 0.039160 0.038 Uiso 1 1 calc R U . A 1
C60B C 0.8443(5) 0.5376(3) 0.1561(3) 0.0265(13) Uani 1 1 d . . . A 1
C61B C 0.8865(6) 0.5043(3) 0.2109(3) 0.0328(14) Uani 1 1 d . . . A 1
H61B H 0.844979 0.472809 0.239415 0.039 Uiso 1 1 calc R U . A 1
C62B C 0.9903(7) 0.5181(4) 0.2233(4) 0.0452(19) Uani 1 1 d . . . A 1
H62B H 1.017721 0.495997 0.260126 0.054 Uiso 1 1 calc R U . A 1
C63B C 1.0526(7) 0.5641(4) 0.1814(4) 0.047(2) Uani 1 1 d . . . A 1
H63B H 1.123457 0.572063 0.189276 0.057 Uiso 1 1 calc R U . A 1
C64B C 1.0095(7) 0.5986(4) 0.1271(4) 0.046(2) Uani 1 1 d . . . A 1
H64B H 1.050508 0.630596 0.099000 0.056 Uiso 1 1 calc R U . A 1
C65B C 0.9057(6) 0.5855(4) 0.1149(3) 0.0336(15) Uani 1 1 d . . . A 1
H65B H 0.876805 0.609180 0.078658 0.040 Uiso 1 1 calc R U . A 1
C70B C 0.6216(6) 0.6063(3) 0.1151(3) 0.0297(13) Uani 1 1 d . . . A 1
C71B C 0.6346(6) 0.6583(3) 0.1368(3) 0.0325(14) Uani 1 1 d . . . A 1
H71B H 0.686391 0.649356 0.165214 0.039 Uiso 1 1 calc R U . A 1
C72B C 0.5702(7) 0.7236(4) 0.1160(3) 0.0412(17) Uani 1 1 d . . . A 1
H72B H 0.579999 0.757897 0.130479 0.049 Uiso 1 1 calc R U . A 1
C73B C 0.4925(7) 0.7379(4) 0.0745(4) 0.0462(19) Uani 1 1 d . . . A 1
H73B H 0.448246 0.781312 0.061862 0.055 Uiso 1 1 calc R U . A 1
C74B C 0.4802(8) 0.6877(4) 0.0515(4) 0.049(2) Uani 1 1 d . . . A 1
H74B H 0.429750 0.697557 0.022377 0.058 Uiso 1 1 calc R U . A 1
C75B C 0.5445(7) 0.6216(4) 0.0725(3) 0.0396(17) Uani 1 1 d . . . A 1
H75B H 0.534980 0.587591 0.057504 0.048 Uiso 1 1 calc R U . A 1
B1B B 0.1832(6) 0.4875(4) 0.3891(3) 0.0246(14) Uani 1 1 d . . . A 1
H1B H 0.106229 0.490675 0.425655 0.029 Uiso 1 1 calc R U . A 1
Pt1C Pt 0.8176(8) 0.2024(4) 0.1765(3) 0.0211(16) Uani 0.03 1 d . . P B 2
W1C W 0.6002(10) 0.2504(5) 0.2355(4) 0.030(2) Uani 0.03 1 d . . P B 2
Pt1D Pt 0.4812(10) 0.7284(5) 0.1909(4) 0.032(2) Uani 0.03 1 d . . P C 3
W2D W 0.6433(9) 0.6593(4) 0.2743(4) 0.0251(19) Uani 0.03 1 d . . P C 3
Pt1A Pt 1.44842(2) -0.10337(2) 0.30846(2) 0.01845(6) Uani 0.97 1 d . . P D 1
W1A W 1.28725(3) -0.03603(2) 0.22406(2) 0.02124(6) Uani 0.97 1 d . . P D 1
Cl1A Cl 1.39019(15) -0.20204(8) 0.23242(7) 0.0320(3) Uani 1 1 d . . . D 1
P1A P 1.55407(13) -0.20680(7) 0.35140(6) 0.0205(3) Uani 1 1 d . . . D 1
P2A P 1.48755(14) -0.03919(7) 0.36514(7) 0.0223(3) Uani 1 1 d . . . D 1
O1A O 1.1755(4) -0.0030(3) 0.3416(2) 0.0367(11) Uani 1 1 d . . . D 1
O2A O 1.4932(5) 0.0499(3) 0.1982(2) 0.0421(12) Uani 1 1 d . . . D 1
N1A N 1.1645(5) 0.0595(2) 0.1795(2) 0.0252(11) Uani 1 1 d . . . D 1
N2A N 1.0884(5) 0.0584(3) 0.1415(2) 0.0269(11) Uani 1 1 d . . . D 1
N3A N 1.1278(5) -0.0843(3) 0.2284(2) 0.0275(11) Uani 1 1 d . . . D 1
N4A N 1.0613(5) -0.0635(3) 0.1814(2) 0.0318(12) Uani 1 1 d . . . D 1
N5A N 1.3153(5) -0.0407(3) 0.1310(2) 0.0279(11) Uani 1 1 d . . . D 1
N6A N 1.2204(5) -0.0289(3) 0.0993(2) 0.0302(12) Uani 1 1 d . . . D 1
C1A C 1.3793(6) -0.1285(3) 0.2507(3) 0.0283(13) Uani 1 1 d . . . D 1
C2A C 1.2261(6) -0.0172(3) 0.3002(3) 0.0290(13) Uani 1 1 d . . . D 1
C3A C 1.4193(6) 0.0166(3) 0.2102(3) 0.0323(14) Uani 1 1 d . . . D 1
C4A C 1.2110(7) 0.1462(3) 0.2196(3) 0.0350(15) Uani 1 1 d . . . D 1
H4AA H 1.175811 0.191564 0.220245 0.052 Uiso 1 1 calc R U . D 1
H4AB H 1.291797 0.146109 0.201817 0.052 Uiso 1 1 calc R U . D 1
H4AC H 1.209709 0.115914 0.259311 0.052 Uiso 1 1 calc R U . D 1
C5A C 1.1422(6) 0.1231(3) 0.1844(3) 0.0277(13) Uani 1 1 d . . . D 1
C6A C 1.0511(7) 0.1619(3) 0.1503(3) 0.0348(15) Uani 1 1 d . . . D 1
H6A H 1.018143 0.207254 0.146162 0.042 Uiso 1 1 calc R U . D 1
C7A C 1.0196(6) 0.1198(3) 0.1239(3) 0.0328(14) Uani 1 1 d . . . D 1
C8A C 0.9245(7) 0.1349(4) 0.0835(3) 0.0454(18) Uani 1 1 d . . . D 1
H8AA H 0.960579 0.132291 0.045175 0.068 Uiso 1 1 calc R U . D 1
H8AB H 0.880716 0.179841 0.079931 0.068 Uiso 1 1 calc R U . D 1
H8AC H 0.871531 0.102109 0.099594 0.068 Uiso 1 1 calc R U . D 1
C9A C 1.1244(7) -0.1683(4) 0.3295(3) 0.0423(18) Uani 1 1 d . . . D 1
H9AA H 1.201263 -0.195096 0.324666 0.063 Uiso 1 1 calc R U . D 1
H9AB H 1.070271 -0.197394 0.354491 0.063 Uiso 1 1 calc R U . D 1
H9AC H 1.130795 -0.134557 0.347340 0.063 Uiso 1 1 calc R U . D 1
C10A C 1.0790(6) -0.1335(3) 0.2700(3) 0.0294(13) Uani 1 1 d . . . D 1
C11A C 0.9789(7) -0.1448(4) 0.2505(3) 0.0369(16) Uani 1 1 d . . . D 1
H11A H 0.930076 -0.176857 0.270984 0.044 Uiso 1 1 calc R U . D 1
C12A C 0.9676(8) -0.0984(4) 0.1947(3) 0.0449(19) Uani 1 1 d . . . D 1
C13A C 0.8723(10) -0.0814(6) 0.1550(4) 0.070(3) Uani 1 1 d . . . D 1
H13D H 0.902224 -0.097174 0.121304 0.106 Uiso 1 1 calc R U . D 1
H13E H 0.847290 -0.032925 0.142079 0.106 Uiso 1 1 calc R U . D 1
H13F H 0.805842 -0.103203 0.176112 0.106 Uiso 1 1 calc R U . D 1
C14A C 1.5358(7) -0.0706(4) 0.1143(3) 0.0403(17) Uani 1 1 d . . . D 1
H14D H 1.562588 -0.028812 0.110207 0.060 Uiso 1 1 calc R U . D 1
H14E H 1.588624 -0.094417 0.089713 0.060 Uiso 1 1 calc R U . D 1
H14F H 1.534892 -0.098507 0.154843 0.060 Uiso 1 1 calc R U . D 1
C15A C 1.4131(7) -0.0549(4) 0.0959(3) 0.0345(15) Uani 1 1 d . . . D 1
C16A C 1.3818(7) -0.0538(4) 0.0420(3) 0.0425(18) Uani 1 1 d . . . D 1
H16A H 1.433001 -0.062393 0.010190 0.051 Uiso 1 1 calc R U . D 1
C17A C 1.2597(7) -0.0373(4) 0.0453(3) 0.0396(17) Uani 1 1 d . . . D 1
C18A C 1.1777(9) -0.0286(6) 0.0002(4) 0.064(3) Uani 1 1 d . . . D 1
H18D H 1.118602 -0.057544 0.017344 0.096 Uiso 1 1 calc R U . D 1
H18E H 1.222510 -0.040760 -0.033219 0.096 Uiso 1 1 calc R U . D 1
H18F H 1.139524 0.018065 -0.012325 0.096 Uiso 1 1 calc R U . D 1
C20A C 1.6646(5) -0.2426(3) 0.3010(3) 0.0265(13) Uani 1 1 d . . . D 1
C21A C 1.6785(6) -0.2072(3) 0.2416(3) 0.0306(14) Uani 1 1 d . . . D 1
H21A H 1.633618 -0.164251 0.227634 0.037 Uiso 1 1 calc R U . D 1
C22A C 1.7590(7) -0.2351(4) 0.2022(3) 0.0399(17) Uani 1 1 d . . . D 1
H22A H 1.766735 -0.211243 0.162111 0.048 Uiso 1 1 calc R U . D 1
C23A C 1.8275(7) -0.2989(4) 0.2236(4) 0.0426(18) Uani 1 1 d . . . D 1
H23A H 1.881485 -0.317805 0.197701 0.051 Uiso 1 1 calc R U . D 1
C24A C 1.8155(7) -0.3339(4) 0.2829(4) 0.0443(19) Uani 1 1 d . . . D 1
H24A H 1.860954 -0.376679 0.296927 0.053 Uiso 1 1 calc R U . D 1
C25A C 1.7356(6) -0.3057(4) 0.3220(3) 0.0369(16) Uani 1 1 d . . . D 1
H25A H 1.729581 -0.329104 0.362271 0.044 Uiso 1 1 calc R U . D 1
C30A C 1.4534(6) -0.2693(3) 0.3816(3) 0.0247(12) Uani 1 1 d . . . D 1
C31A C 1.4621(6) -0.3270(3) 0.3631(3) 0.0295(13) Uani 1 1 d . . . D 1
H31A H 1.521882 -0.335146 0.334055 0.035 Uiso 1 1 calc R U . D 1
C32A C 1.3818(7) -0.3719(3) 0.3880(3) 0.0365(16) Uani 1 1 d . . . D 1
H32A H 1.387883 -0.410042 0.375559 0.044 Uiso 1 1 calc R U . D 1
C33A C 1.2933(7) -0.3603(4) 0.4311(3) 0.0387(16) Uani 1 1 d . . . D 1
H33A H 1.240381 -0.390987 0.448008 0.046 Uiso 1 1 calc R U . D 1
C34A C 1.2827(7) -0.3036(4) 0.4492(3) 0.0381(16) Uani 1 1 d . . . D 1
H34A H 1.222332 -0.295819 0.478122 0.046 Uiso 1 1 calc R U . D 1
C35A C 1.3619(6) -0.2580(3) 0.4244(3) 0.0342(15) Uani 1 1 d . . . D 1
H35A H 1.353534 -0.219349 0.436458 0.041 Uiso 1 1 calc R U . D 1
C40A C 1.6435(6) -0.2228(3) 0.4126(3) 0.0252(12) Uani 1 1 d . . . D 1
C41A C 1.6192(7) -0.2661(3) 0.4699(3) 0.0324(14) Uani 1 1 d . . . D 1
H41A H 1.553079 -0.287851 0.478893 0.039 Uiso 1 1 calc R U . D 1
C42A C 1.6926(7) -0.2769(4) 0.5133(3) 0.0396(17) Uani 1 1 d . . . D 1
H42A H 1.675019 -0.305593 0.551192 0.048 Uiso 1 1 calc R U . D 1
C43A C 1.7918(7) -0.2454(4) 0.5008(3) 0.0421(18) Uani 1 1 d . . . D 1
H43A H 1.840849 -0.252650 0.530098 0.051 Uiso 1 1 calc R U . D 1
C44A C 1.8175(7) -0.2027(4) 0.4440(3) 0.0397(17) Uani 1 1 d . . . D 1
H44A H 1.884015 -0.181281 0.435242 0.048 Uiso 1 1 calc R U . D 1
C45A C 1.7446(6) -0.1918(3) 0.4002(3) 0.0293(13) Uani 1 1 d . . . D 1
H45A H 1.763247 -0.163656 0.362266 0.035 Uiso 1 1 calc R U . D 1
C50A C 1.4539(6) -0.0846(3) 0.4432(3) 0.0272(13) Uani 1 1 d . . . D 1
C51A C 1.3414(6) -0.1026(3) 0.4576(3) 0.0303(14) Uani 1 1 d . . . D 1
H51A H 1.290263 -0.090707 0.428423 0.036 Uiso 1 1 calc R U . D 1
C52A C 1.3041(7) -0.1388(3) 0.5159(3) 0.0365(16) Uani 1 1 d . . . D 1
H52A H 1.227840 -0.149664 0.525153 0.044 Uiso 1 1 calc R U . D 1
C53A C 1.3790(8) -0.1582(4) 0.5594(3) 0.0420(18) Uani 1 1 d . . . D 1
H53A H 1.354322 -0.182424 0.597916 0.050 Uiso 1 1 calc R U . D 1
C54A C 1.4918(8) -0.1410(4) 0.5449(3) 0.0434(18) Uani 1 1 d . . . D 1
H54A H 1.543194 -0.154346 0.574030 0.052 Uiso 1 1 calc R U . D 1
C55A C 1.5303(7) -0.1040(4) 0.4872(3) 0.0359(15) Uani 1 1 d . . . D 1
H55A H 1.606168 -0.092528 0.478284 0.043 Uiso 1 1 calc R U . D 1
C60A C 1.6373(6) -0.0184(3) 0.3527(3) 0.0316(14) Uani 1 1 d . . . D 1
C61A C 1.6752(7) 0.0133(4) 0.3876(4) 0.051(2) Uani 1 1 d . . . D 1
H61A H 1.627329 0.019260 0.421252 0.062 Uiso 1 1 calc R U . D 1
C62A C 1.7843(8) 0.0362(6) 0.3724(6) 0.075(3) Uani 1 1 d . . . D 1
H62A H 1.809134 0.057311 0.395803 0.090 Uiso 1 1 calc R U . D 1
C63A C 1.8557(8) 0.0274(5) 0.3225(6) 0.078(4) Uani 1 1 d . . . D 1
H63A H 1.929288 0.041885 0.312907 0.094 Uiso 1 1 calc R U . D 1
C64A C 1.8189(7) -0.0024(4) 0.2872(5) 0.054(2) Uani 1 1 d . . . D 1
H64A H 1.866262 -0.006850 0.252967 0.065 Uiso 1 1 calc R U . D 1
C65A C 1.7102(7) -0.0263(4) 0.3026(3) 0.0377(16) Uani 1 1 d . . . D 1
H65A H 1.686481 -0.047687 0.279015 0.045 Uiso 1 1 calc R U . D 1
C70A C 1.4048(6) 0.0476(3) 0.3610(3) 0.0268(13) Uani 1 1 d . . . D 1
C71A C 1.3113(6) 0.0606(3) 0.4023(3) 0.0350(15) Uani 1 1 d . . . D 1
H71A H 1.287155 0.024902 0.433985 0.042 Uiso 1 1 calc R U . D 1
C72A C 1.2533(6) 0.1276(4) 0.3963(4) 0.0392(17) Uani 1 1 d . . . D 1
H72A H 1.189953 0.135982 0.423751 0.047 Uiso 1 1 calc R U . D 1
C73A C 1.2891(6) 0.1811(3) 0.3502(3) 0.0355(16) Uani 1 1 d . . . D 1
H73A H 1.250118 0.225389 0.346535 0.043 Uiso 1 1 calc R U . D 1
C74A C 1.3829(7) 0.1687(3) 0.3097(3) 0.0340(15) Uani 1 1 d . . . D 1
H74A H 1.408267 0.204810 0.278860 0.041 Uiso 1 1 calc R U . D 1
C75A C 1.4401(6) 0.1022(3) 0.3145(3) 0.0309(14) Uani 1 1 d . . . D 1
H75A H 1.502434 0.094213 0.286470 0.037 Uiso 1 1 calc R U . D 1
B1A B 1.0929(7) -0.0073(4) 0.1253(3) 0.0304(16) Uani 1 1 d . . . D 1
H1A H 1.027078 0.002010 0.091376 0.036 Uiso 1 1 calc R U . D 1
N7 N 1.1652(13) 0.1600(8) -0.0380(6) 0.124(5) Uani 1 1 d . . . E 1
C71 C 1.3057(12) 0.1460(7) 0.0387(6) 0.094(4) Uani 1 1 d . . . E 1
H71C H 1.380102 0.119050 0.030023 0.141 Uiso 1 1 calc R U . E 1
H71D H 1.270804 0.123798 0.077573 0.141 Uiso 1 1 calc R U . E 1
H71E H 1.318846 0.190170 0.037198 0.141 Uiso 1 1 calc R U . E 1
C72 C 1.2278(14) 0.1533(8) -0.0035(6) 0.096(4) Uani 1 1 d . . . E 1
N8 N 0.8193(16) 0.2637(10) -0.0388(8) 0.069(5) Uani 0.5 1 d . . P F -1
C73 C 0.894(2) 0.2028(13) -0.1156(10) 0.091(9) Uani 0.5 1 d . . P F -1
H73C H 0.938425 0.231164 -0.148197 0.137 Uiso 0.5 1 calc R U P F -1
H73D H 0.828599 0.192900 -0.129404 0.137 Uiso 0.5 1 calc R U P F -1
H73E H 0.944988 0.161010 -0.098156 0.137 Uiso 0.5 1 calc R U P F -1
C74 C 0.8499(16) 0.2377(10) -0.0721(8) 0.052(4) Uani 0.5 1 d . . P F -1
C2 C 1.004(3) -0.057(2) 0.4746(15) 0.108(10) Uani 0.5 1 d . U P G -1
N3 N 1.010(3) -0.1134(16) 0.4771(12) 0.127(10) Uani 0.5 1 d . U P G -1
C7 C 1.011(3) 0.0131(19) 0.4688(15) 0.124(12) Uani 0.5 1 d . U P G -1
H7A H 1.054965 0.014074 0.498841 0.186 Uiso 0.5 1 calc R U P G -1
H7B H 0.931657 0.037762 0.473179 0.186 Uiso 0.5 1 calc R U P G -1
H7C H 1.049321 0.033876 0.430474 0.186 Uiso 0.5 1 calc R U P G -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1B W1B 2.7961(4) . ?
Pt1B P1B 2.2687(15) . ?
Pt1B P2B 2.3521(15) . ?
Pt1B C1B 1.988(6) . ?
W1B N1B 2.244(5) . ?
W1B N3B 2.245(5) . ?
W1B N5B 2.249(5) . ?
W1B C1B 1.952(7) . ?
W1B C2B 2.007(7) . ?
W1B C3B 1.982(7) . ?
Cl1B C1B 1.717(7) . ?
P1B C20B 1.830(7) . ?
P1B C30B 1.841(7) . ?
P1B C40B 1.832(6) . ?
P2B C50B 1.834(6) . ?
P2B C60B 1.837(6) . ?
P2B C70B 1.856(7) . ?
O1B C2B 1.151(8) . ?
O2B C3B 1.160(8) . ?
N1B N2B 1.374(7) . ?
N1B C5B 1.345(8) . ?
N2B C7B 1.363(8) . ?
N2B B1B 1.529(8) . ?
N3B N4B 1.383(7) . ?
N3B C10B 1.349(8) . ?
N4B C12B 1.347(8) . ?
N4B B1B 1.544(8) . ?
N5B N6B 1.373(7) . ?
N5B C15B 1.344(8) . ?
N6B C17B 1.350(8) . ?
N6B B1B 1.542(8) . ?
C4B H4BA 0.9600 . ?
C4B H4BB 0.9600 . ?
C4B H4BC 0.9600 . ?
C4B C5B 1.493(9) . ?
C5B C6B 1.403(9) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.367(9) . ?
C7B C8B 1.495(9) . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C9B C10B 1.492(10) . ?
C10B C11B 1.391(9) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.368(10) . ?
C12B C13B 1.492(9) . ?
C13B H13A 0.9600 . ?
C13B H13B 0.9600 . ?
C13B H13C 0.9600 . ?
C14B H14A 0.9600 . ?
C14B H14B 0.9600 . ?
C14B H14C 0.9600 . ?
C14B C15B 1.496(9) . ?
C15B C16B 1.389(9) . ?
C16B H16B 0.9300 . ?
C16B C17B 1.386(9) . ?
C17B C18B 1.480(10) . ?
C18B H18A 0.9600 . ?
C18B H18B 0.9600 . ?
C18B H18C 0.9600 . ?
C20B C21B 1.392(9) . ?
C20B C25B 1.415(9) . ?
C21B H21B 0.9300 . ?
C21B C22B 1.383(10) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.372(10) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.394(10) . ?
C24B H24B 0.9300 . ?
C24B C25B 1.383(10) . ?
C25B H25B 0.9300 . ?
C30B C31B 1.391(10) . ?
C30B C35B 1.386(9) . ?
C31B H31B 0.9300 . ?
C31B C32B 1.389(10) . ?
C32B H32B 0.9300 . ?
C32B C33B 1.390(12) . ?
C33B H33B 0.9300 . ?
C33B C34B 1.382(12) . ?
C34B H34B 0.9300 . ?
C34B C35B 1.398(11) . ?
C35B H35B 0.9300 . ?
C40B C41B 1.396(9) . ?
C40B C45B 1.405(9) . ?
C41B H41B 0.9300 . ?
C41B C42B 1.381(9) . ?
C42B H42B 0.9300 . ?
C42B C43B 1.387(11) . ?
C43B H43B 0.9300 . ?
C43B C44B 1.387(10) . ?
C44B H44B 0.9300 . ?
C44B C45B 1.384(9) . ?
C45B H45B 0.9300 . ?
C50B C51B 1.399(9) . ?
C50B C55B 1.372(9) . ?
C51B H51B 0.9300 . ?
C51B C52B 1.392(10) . ?
C52B H52B 0.9300 . ?
C52B C53B 1.369(12) . ?
C53B H53B 0.9300 . ?
C53B C54B 1.372(11) . ?
C54B H54B 0.9300 . ?
C54B C55B 1.400(9) . ?
C55B H55B 0.9300 . ?
C60B C61B 1.392(9) . ?
C60B C65B 1.383(9) . ?
C61B H61B 0.9300 . ?
C61B C62B 1.388(10) . ?
C62B H62B 0.9300 . ?
C62B C63B 1.372(12) . ?
C63B H63B 0.9300 . ?
C63B C64B 1.387(12) . ?
C64B H64B 0.9300 . ?
C64B C65B 1.380(10) . ?
C65B H65B 0.9300 . ?
C70B C71B 1.399(9) . ?
C70B C75B 1.384(10) . ?
C71B H71B 0.9300 . ?
C71B C72B 1.393(10) . ?
C72B H72B 0.9300 . ?
C72B C73B 1.372(12) . ?
C73B H73B 0.9300 . ?
C73B C74B 1.380(11) . ?
C74B H74B 0.9300 . ?
C74B C75B 1.408(10) . ?
C75B H75B 0.9300 . ?
B1B H1B 1.1500 . ?
Pt1C W1C 2.838(14) . ?
Pt1D W2D 2.804(14) . ?
Pt1A W1A 2.8078(4) . ?
Pt1A P1A 2.2684(14) . ?
Pt1A P2A 2.3523(14) . ?
Pt1A C1A 1.964(6) . ?
W1A N1A 2.263(5) . ?
W1A N3A 2.253(5) . ?
W1A N5A 2.239(5) . ?
W1A C1A 1.970(7) . ?
W1A C2A 1.984(7) . ?
W1A C3A 1.988(7) . ?
Cl1A C1A 1.717(6) . ?
P1A C20A 1.831(6) . ?
P1A C30A 1.827(6) . ?
P1A C40A 1.839(6) . ?
P2A C50A 1.825(6) . ?
P2A C60A 1.825(7) . ?
P2A C70A 1.857(6) . ?
O1A C2A 1.161(8) . ?
O2A C3A 1.157(9) . ?
N1A N2A 1.379(7) . ?
N1A C5A 1.347(8) . ?
N2A C7A 1.346(8) . ?
N2A B1A 1.541(9) . ?
N3A N4A 1.373(7) . ?
N3A C10A 1.331(8) . ?
N4A C12A 1.368(9) . ?
N4A B1A 1.525(9) . ?
N5A N6A 1.373(8) . ?
N5A C15A 1.338(9) . ?
N6A C17A 1.357(8) . ?
N6A B1A 1.541(10) . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C4A C5A 1.496(9) . ?
C5A C6A 1.394(9) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.376(10) . ?
C7A C8A 1.503(10) . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C9A C10A 1.505(9) . ?
C10A C11A 1.406(10) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.386(10) . ?
C12A C13A 1.489(11) . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
C14A C15A 1.495(10) . ?
C15A C16A 1.393(10) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.378(11) . ?
C17A C18A 1.498(11) . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C20A C21A 1.377(9) . ?
C20A C25A 1.393(9) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.397(9) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.392(11) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.373(11) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.393(10) . ?
C25A H25A 0.9300 . ?
C30A C31A 1.401(8) . ?
C30A C35A 1.389(9) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.386(9) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.374(11) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.373(10) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.387(9) . ?
C35A H35A 0.9300 . ?
C40A C41A 1.403(9) . ?
C40A C45A 1.397(9) . ?
C41A H41A 0.9300 . ?
C41A C42A 1.385(10) . ?
C42A H42A 0.9300 . ?
C42A C43A 1.384(11) . ?
C43A H43A 0.9300 . ?
C43A C44A 1.393(11) . ?
C44A H44A 0.9300 . ?
C44A C45A 1.388(9) . ?
C45A H45A 0.9300 . ?
C50A C51A 1.387(9) . ?
C50A C55A 1.394(9) . ?
C51A H51A 0.9300 . ?
C51A C52A 1.403(9) . ?
C52A H52A 0.9300 . ?
C52A C53A 1.373(11) . ?
C53A H53A 0.9300 . ?
C53A C54A 1.383(12) . ?
C54A H54A 0.9300 . ?
C54A C55A 1.401(11) . ?
C55A H55A 0.9300 . ?
C60A C61A 1.397(10) . ?
C60A C65A 1.388(10) . ?
C61A H61A 0.9300 . ?
C61A C62A 1.392(12) . ?
C62A H62A 0.9300 . ?
C62A C63A 1.380(15) . ?
C63A H63A 0.9300 . ?
C63A C64A 1.369(14) . ?
C64A H64A 0.9300 . ?
C64A C65A 1.398(10) . ?
C65A H65A 0.9300 . ?
C70A C71A 1.390(9) . ?
C70A C75A 1.393(9) . ?
C71A H71A 0.9300 . ?
C71A C72A 1.401(9) . ?
C72A H72A 0.9300 . ?
C72A C73A 1.376(11) . ?
C73A H73A 0.9300 . ?
C73A C74A 1.377(10) . ?
C74A H74A 0.9300 . ?
C74A C75A 1.393(9) . ?
C75A H75A 0.9300 . ?
B1A H1A 1.1500 . ?
N7 C72 1.146(18) . ?
C71 H71C 0.9600 . ?
C71 H71D 0.9600 . ?
C71 H71E 0.9600 . ?
C71 C72 1.416(19) . ?
N8 C74 1.08(2) . ?
C73 H73C 0.9600 . ?
C73 H73D 0.9600 . ?
C73 H73E 0.9600 . ?
C73 C74 1.44(3) . ?
C2 N3 1.15(4) . ?
C2 C7 1.45(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1B Pt1B W1B 142.84(4) . . ?
P1B Pt1B P2B 100.58(5) . . ?
P2B Pt1B W1B 115.91(4) . . ?
C1B Pt1B W1B 44.3(2) . . ?
C1B Pt1B P1B 98.8(2) . . ?
C1B Pt1B P2B 159.9(2) . . ?
N1B W1B Pt1B 148.55(13) . . ?
N1B W1B N3B 80.96(18) . . ?
N1B W1B N5B 79.11(18) . . ?
N3B W1B Pt1B 116.26(13) . . ?
N3B W1B N5B 83.76(18) . . ?
N5B W1B Pt1B 126.53(13) . . ?
C1B W1B Pt1B 45.32(19) . . ?
C1B W1B N1B 166.1(2) . . ?
C1B W1B N3B 91.6(2) . . ?
C1B W1B N5B 88.5(2) . . ?
C1B W1B C2B 102.1(3) . . ?
C1B W1B C3B 97.2(3) . . ?
C2B W1B Pt1B 66.0(2) . . ?
C2B W1B N1B 89.6(2) . . ?
C2B W1B N3B 89.1(2) . . ?
C2B W1B N5B 167.4(2) . . ?
C3B W1B Pt1B 72.3(2) . . ?
C3B W1B N1B 89.8(2) . . ?
C3B W1B N3B 170.8(2) . . ?
C3B W1B N5B 93.7(3) . . ?
C3B W1B C2B 91.6(3) . . ?
C20B P1B Pt1B 114.0(2) . . ?
C20B P1B C30B 105.7(3) . . ?
C20B P1B C40B 100.4(3) . . ?
C30B P1B Pt1B 111.5(2) . . ?
C40B P1B Pt1B 122.4(2) . . ?
C40B P1B C30B 100.7(3) . . ?
C50B P2B Pt1B 110.0(2) . . ?
C50B P2B C60B 108.0(3) . . ?
C50B P2B C70B 99.5(3) . . ?
C60B P2B Pt1B 115.0(2) . . ?
C60B P2B C70B 100.5(3) . . ?
C70B P2B Pt1B 122.1(2) . . ?
N2B N1B W1B 120.6(4) . . ?
C5B N1B W1B 131.9(4) . . ?
C5B N1B N2B 107.5(5) . . ?
N1B N2B B1B 121.2(5) . . ?
C7B N2B N1B 108.9(5) . . ?
C7B N2B B1B 130.0(5) . . ?
N4B N3B W1B 120.8(4) . . ?
C10B N3B W1B 132.9(4) . . ?
C10B N3B N4B 106.3(5) . . ?
N3B N4B B1B 120.2(5) . . ?
C12B N4B N3B 109.0(5) . . ?
C12B N4B B1B 130.5(5) . . ?
N6B N5B W1B 121.0(4) . . ?
C15B N5B W1B 132.8(4) . . ?
C15B N5B N6B 106.1(5) . . ?
N5B N6B B1B 120.2(5) . . ?
C17B N6B N5B 110.3(5) . . ?
C17B N6B B1B 129.4(5) . . ?
W1B C1B Pt1B 90.4(3) . . ?
Cl1B C1B Pt1B 133.3(4) . . ?
Cl1B C1B W1B 136.3(4) . . ?
O1B C2B W1B 167.7(6) . . ?
O2B C3B W1B 177.5(6) . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C5B C4B H4BA 109.5 . . ?
C5B C4B H4BB 109.5 . . ?
C5B C4B H4BC 109.5 . . ?
N1B C5B C4B 124.4(6) . . ?
N1B C5B C6B 108.9(6) . . ?
C6B C5B C4B 126.7(6) . . ?
C5B C6B H6B 126.8 . . ?
C7B C6B C5B 106.4(6) . . ?
C7B C6B H6B 126.8 . . ?
N2B C7B C6B 108.3(6) . . ?
N2B C7B C8B 122.6(6) . . ?
C6B C7B C8B 129.1(6) . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C10B C9B H9BA 109.5 . . ?
C10B C9B H9BB 109.5 . . ?
C10B C9B H9BC 109.5 . . ?
N3B C10B C9B 123.0(6) . . ?
N3B C10B C11B 109.9(6) . . ?
C11B C10B C9B 127.0(6) . . ?
C10B C11B H11B 127.1 . . ?
C12B C11B C10B 105.7(6) . . ?
C12B C11B H11B 127.1 . . ?
N4B C12B C11B 109.0(6) . . ?
N4B C12B C13B 122.3(6) . . ?
C11B C12B C13B 128.6(6) . . ?
C12B C13B H13A 109.5 . . ?
C12B C13B H13B 109.5 . . ?
C12B C13B H13C 109.5 . . ?
H13A C13B H13B 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
H14A C14B H14B 109.5 . . ?
H14A C14B H14C 109.5 . . ?
H14B C14B H14C 109.5 . . ?
C15B C14B H14A 109.5 . . ?
C15B C14B H14B 109.5 . . ?
C15B C14B H14C 109.5 . . ?
N5B C15B C14B 123.0(6) . . ?
N5B C15B C16B 110.2(6) . . ?
C16B C15B C14B 126.7(6) . . ?
C15B C16B H16B 127.1 . . ?
C17B C16B C15B 105.9(6) . . ?
C17B C16B H16B 127.1 . . ?
N6B C17B C16B 107.5(6) . . ?
N6B C17B C18B 122.8(6) . . ?
C16B C17B C18B 129.7(6) . . ?
C17B C18B H18A 109.5 . . ?
C17B C18B H18B 109.5 . . ?
C17B C18B H18C 109.5 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C21B C20B P1B 118.9(5) . . ?
C21B C20B C25B 117.8(6) . . ?
C25B C20B P1B 123.3(5) . . ?
C20B C21B H21B 119.6 . . ?
C22B C21B C20B 120.8(6) . . ?
C22B C21B H21B 119.6 . . ?
C21B C22B H22B 119.5 . . ?
C23B C22B C21B 120.9(7) . . ?
C23B C22B H22B 119.5 . . ?
C22B C23B H23B 120.2 . . ?
C22B C23B C24B 119.7(7) . . ?
C24B C23B H23B 120.2 . . ?
C23B C24B H24B 120.0 . . ?
C25B C24B C23B 119.9(7) . . ?
C25B C24B H24B 120.0 . . ?
C20B C25B H25B 119.6 . . ?
C24B C25B C20B 120.8(7) . . ?
C24B C25B H25B 119.6 . . ?
C31B C30B P1B 116.8(5) . . ?
C35B C30B P1B 123.6(6) . . ?
C35B C30B C31B 119.3(7) . . ?
C30B C31B H31B 119.6 . . ?
C32B C31B C30B 120.9(7) . . ?
C32B C31B H31B 119.6 . . ?
C31B C32B H32B 120.4 . . ?
C31B C32B C33B 119.3(8) . . ?
C33B C32B H32B 120.4 . . ?
C32B C33B H33B 119.8 . . ?
C34B C33B C32B 120.5(7) . . ?
C34B C33B H33B 119.8 . . ?
C33B C34B H34B 120.1 . . ?
C33B C34B C35B 119.7(7) . . ?
C35B C34B H34B 120.1 . . ?
C30B C35B C34B 120.3(8) . . ?
C30B C35B H35B 119.9 . . ?
C34B C35B H35B 119.9 . . ?
C41B C40B P1B 122.3(5) . . ?
C41B C40B C45B 118.3(6) . . ?
C45B C40B P1B 119.3(5) . . ?
C40B C41B H41B 119.6 . . ?
C42B C41B C40B 120.8(6) . . ?
C42B C41B H41B 119.6 . . ?
C41B C42B H42B 119.9 . . ?
C41B C42B C43B 120.2(6) . . ?
C43B C42B H42B 119.9 . . ?
C42B C43B H43B 120.0 . . ?
C44B C43B C42B 119.9(6) . . ?
C44B C43B H43B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C45B C44B C43B 120.0(7) . . ?
C45B C44B H44B 120.0 . . ?
C40B C45B H45B 119.7 . . ?
C44B C45B C40B 120.7(6) . . ?
C44B C45B H45B 119.7 . . ?
C51B C50B P2B 114.9(5) . . ?
C55B C50B P2B 126.3(5) . . ?
C55B C50B C51B 118.7(6) . . ?
C50B C51B H51B 119.8 . . ?
C52B C51B C50B 120.4(7) . . ?
C52B C51B H51B 119.8 . . ?
C51B C52B H52B 120.0 . . ?
C53B C52B C51B 120.0(7) . . ?
C53B C52B H52B 120.0 . . ?
C52B C53B H53B 119.9 . . ?
C52B C53B C54B 120.2(7) . . ?
C54B C53B H53B 119.9 . . ?
C53B C54B H54B 120.0 . . ?
C53B C54B C55B 120.1(7) . . ?
C55B C54B H54B 120.0 . . ?
C50B C55B C54B 120.5(7) . . ?
C50B C55B H55B 119.7 . . ?
C54B C55B H55B 119.7 . . ?
C61B C60B P2B 117.9(5) . . ?
C65B C60B P2B 123.1(5) . . ?
C65B C60B C61B 119.0(6) . . ?
C60B C61B H61B 119.9 . . ?
C62B C61B C60B 120.2(7) . . ?
C62B C61B H61B 119.9 . . ?
C61B C62B H62B 119.9 . . ?
C63B C62B C61B 120.3(8) . . ?
C63B C62B H62B 119.9 . . ?
C62B C63B H63B 120.1 . . ?
C62B C63B C64B 119.8(7) . . ?
C64B C63B H63B 120.1 . . ?
C63B C64B H64B 120.0 . . ?
C65B C64B C63B 120.1(7) . . ?
C65B C64B H64B 120.0 . . ?
C60B C65B H65B 119.7 . . ?
C64B C65B C60B 120.7(7) . . ?
C64B C65B H65B 119.7 . . ?
C71B C70B P2B 120.7(5) . . ?
C75B C70B P2B 120.9(5) . . ?
C75B C70B C71B 118.4(6) . . ?
C70B C71B H71B 119.9 . . ?
C72B C71B C70B 120.2(7) . . ?
C72B C71B H71B 119.9 . . ?
C71B C72B H72B 119.5 . . ?
C73B C72B C71B 121.0(7) . . ?
C73B C72B H72B 119.5 . . ?
C72B C73B H73B 120.1 . . ?
C72B C73B C74B 119.8(7) . . ?
C74B C73B H73B 120.1 . . ?
C73B C74B H74B 120.2 . . ?
C73B C74B C75B 119.6(7) . . ?
C75B C74B H74B 120.2 . . ?
C70B C75B C74B 121.0(7) . . ?
C70B C75B H75B 119.5 . . ?
C74B C75B H75B 119.5 . . ?
N2B B1B N4B 108.7(5) . . ?
N2B B1B N6B 108.6(5) . . ?
N2B B1B H1B 110.3 . . ?
N4B B1B H1B 110.3 . . ?
N6B B1B N4B 108.7(5) . . ?
N6B B1B H1B 110.3 . . ?
P1A Pt1A W1A 142.78(4) . . ?
P1A Pt1A P2A 100.77(5) . . ?
P2A Pt1A W1A 116.21(4) . . ?
C1A Pt1A W1A 44.55(19) . . ?
C1A Pt1A P1A 98.4(2) . . ?
C1A Pt1A P2A 160.7(2) . . ?
N1A W1A Pt1A 149.21(13) . . ?
N3A W1A Pt1A 117.71(13) . . ?
N3A W1A N1A 81.87(19) . . ?
N5A W1A Pt1A 124.32(14) . . ?
N5A W1A N1A 79.31(19) . . ?
N5A W1A N3A 82.46(19) . . ?
C1A W1A Pt1A 44.38(18) . . ?
C1A W1A N1A 166.4(2) . . ?
C1A W1A N3A 88.2(2) . . ?
C1A W1A N5A 90.2(2) . . ?
C1A W1A C2A 101.9(2) . . ?
C1A W1A C3A 98.3(3) . . ?
C2A W1A Pt1A 69.60(18) . . ?
C2A W1A N1A 87.7(2) . . ?
C2A W1A N3A 90.9(2) . . ?
C2A W1A N5A 166.1(2) . . ?
C2A W1A C3A 92.5(3) . . ?
C3A W1A Pt1A 70.39(19) . . ?
C3A W1A N1A 90.9(2) . . ?
C3A W1A N3A 171.9(2) . . ?
C3A W1A N5A 92.6(2) . . ?
C20A P1A Pt1A 115.1(2) . . ?
C20A P1A C40A 99.9(3) . . ?
C30A P1A Pt1A 109.3(2) . . ?
C30A P1A C20A 104.1(3) . . ?
C30A P1A C40A 103.0(3) . . ?
C40A P1A Pt1A 123.20(19) . . ?
C50A P2A Pt1A 108.3(2) . . ?
C50A P2A C60A 109.5(3) . . ?
C50A P2A C70A 101.2(3) . . ?
C60A P2A Pt1A 116.5(2) . . ?
C60A P2A C70A 97.4(3) . . ?
C70A P2A Pt1A 122.4(2) . . ?
N2A N1A W1A 120.9(4) . . ?
C5A N1A W1A 132.5(4) . . ?
C5A N1A N2A 106.5(5) . . ?
N1A N2A B1A 119.8(5) . . ?
C7A N2A N1A 109.8(5) . . ?
C7A N2A B1A 130.5(6) . . ?
N4A N3A W1A 120.5(4) . . ?
C10A N3A W1A 132.4(4) . . ?
C10A N3A N4A 107.1(5) . . ?
N3A N4A B1A 121.1(5) . . ?
C12A N4A N3A 110.0(6) . . ?
C12A N4A B1A 128.9(6) . . ?
N6A N5A W1A 120.8(4) . . ?
C15A N5A W1A 132.5(5) . . ?
C15A N5A N6A 106.7(5) . . ?
N5A N6A B1A 120.8(5) . . ?
C17A N6A N5A 109.7(6) . . ?
C17A N6A B1A 129.5(6) . . ?
Pt1A C1A W1A 91.1(3) . . ?
Cl1A C1A Pt1A 134.7(4) . . ?
Cl1A C1A W1A 134.2(4) . . ?
O1A C2A W1A 170.6(5) . . ?
O2A C3A W1A 175.0(6) . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C5A C4A H4AA 109.5 . . ?
C5A C4A H4AB 109.5 . . ?
C5A C4A H4AC 109.5 . . ?
N1A C5A C4A 123.1(6) . . ?
N1A C5A C6A 109.4(6) . . ?
C6A C5A C4A 127.4(6) . . ?
C5A C6A H6A 126.8 . . ?
C7A C6A C5A 106.3(6) . . ?
C7A C6A H6A 126.8 . . ?
N2A C7A C6A 108.0(6) . . ?
N2A C7A C8A 123.0(6) . . ?
C6A C7A C8A 129.0(6) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C10A C9A H9AA 109.5 . . ?
C10A C9A H9AB 109.5 . . ?
C10A C9A H9AC 109.5 . . ?
N3A C10A C9A 123.3(6) . . ?
N3A C10A C11A 109.8(6) . . ?
C11A C10A C9A 126.8(6) . . ?
C10A C11A H11A 126.9 . . ?
C12A C11A C10A 106.2(6) . . ?
C12A C11A H11A 126.9 . . ?
N4A C12A C11A 106.8(7) . . ?
N4A C12A C13A 122.3(7) . . ?
C11A C12A C13A 130.8(7) . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C15A C14A H14D 109.5 . . ?
C15A C14A H14E 109.5 . . ?
C15A C14A H14F 109.5 . . ?
N5A C15A C14A 123.2(6) . . ?
N5A C15A C16A 109.8(7) . . ?
C16A C15A C14A 126.9(7) . . ?
C15A C16A H16A 126.9 . . ?
C17A C16A C15A 106.2(6) . . ?
C17A C16A H16A 126.9 . . ?
N6A C17A C16A 107.5(6) . . ?
N6A C17A C18A 122.9(7) . . ?
C16A C17A C18A 129.6(7) . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C21A C20A P1A 120.2(5) . . ?
C21A C20A C25A 119.2(6) . . ?
C25A C20A P1A 120.6(5) . . ?
C20A C21A H21A 119.6 . . ?
C20A C21A C22A 120.8(6) . . ?
C22A C21A H21A 119.6 . . ?
C21A C22A H22A 120.3 . . ?
C23A C22A C21A 119.4(7) . . ?
C23A C22A H22A 120.3 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A C22A 120.0(7) . . ?
C24A C23A H23A 120.0 . . ?
C23A C24A H24A 119.8 . . ?
C23A C24A C25A 120.4(7) . . ?
C25A C24A H24A 119.8 . . ?
C20A C25A H25A 119.9 . . ?
C24A C25A C20A 120.1(7) . . ?
C24A C25A H25A 119.9 . . ?
C31A C30A P1A 123.7(5) . . ?
C35A C30A P1A 117.8(5) . . ?
C35A C30A C31A 118.5(6) . . ?
C30A C31A H31A 119.9 . . ?
C32A C31A C30A 120.2(6) . . ?
C32A C31A H31A 119.9 . . ?
C31A C32A H32A 119.8 . . ?
C33A C32A C31A 120.3(6) . . ?
C33A C32A H32A 119.8 . . ?
C32A C33A H33A 119.9 . . ?
C34A C33A C32A 120.2(7) . . ?
C34A C33A H33A 119.9 . . ?
C33A C34A H34A 119.9 . . ?
C33A C34A C35A 120.1(7) . . ?
C35A C34A H34A 119.9 . . ?
C30A C35A H35A 119.7 . . ?
C34A C35A C30A 120.6(6) . . ?
C34A C35A H35A 119.7 . . ?
C41A C40A P1A 124.2(5) . . ?
C45A C40A P1A 117.5(5) . . ?
C45A C40A C41A 118.3(6) . . ?
C40A C41A H41A 119.6 . . ?
C42A C41A C40A 120.8(7) . . ?
C42A C41A H41A 119.6 . . ?
C41A C42A H42A 119.7 . . ?
C43A C42A C41A 120.5(7) . . ?
C43A C42A H42A 119.7 . . ?
C42A C43A H43A 120.4 . . ?
C42A C43A C44A 119.3(7) . . ?
C44A C43A H43A 120.4 . . ?
C43A C44A H44A 119.8 . . ?
C45A C44A C43A 120.5(7) . . ?
C45A C44A H44A 119.8 . . ?
C40A C45A H45A 119.7 . . ?
C44A C45A C40A 120.6(7) . . ?
C44A C45A H45A 119.7 . . ?
C51A C50A P2A 114.3(5) . . ?
C51A C50A C55A 119.1(6) . . ?
C55A C50A P2A 126.6(6) . . ?
C50A C51A H51A 119.8 . . ?
C50A C51A C52A 120.5(6) . . ?
C52A C51A H51A 119.8 . . ?
C51A C52A H52A 119.6 . . ?
C53A C52A C51A 120.8(7) . . ?
C53A C52A H52A 119.6 . . ?
C52A C53A H53A 120.6 . . ?
C52A C53A C54A 118.8(7) . . ?
C54A C53A H53A 120.6 . . ?
C53A C54A H54A 119.3 . . ?
C53A C54A C55A 121.5(7) . . ?
C55A C54A H54A 119.3 . . ?
C50A C55A C54A 119.4(7) . . ?
C50A C55A H55A 120.3 . . ?
C54A C55A H55A 120.3 . . ?
C61A C60A P2A 122.0(6) . . ?
C65A C60A P2A 118.9(5) . . ?
C65A C60A C61A 118.6(7) . . ?
C60A C61A H61A 119.8 . . ?
C62A C61A C60A 120.4(8) . . ?
C62A C61A H61A 119.8 . . ?
C61A C62A H62A 120.0 . . ?
C63A C62A C61A 120.0(9) . . ?
C63A C62A H62A 120.0 . . ?
C62A C63A H63A 119.8 . . ?
C64A C63A C62A 120.4(8) . . ?
C64A C63A H63A 119.8 . . ?
C63A C64A H64A 120.0 . . ?
C63A C64A C65A 120.0(9) . . ?
C65A C64A H64A 120.0 . . ?
C60A C65A C64A 120.6(7) . . ?
C60A C65A H65A 119.7 . . ?
C64A C65A H65A 119.7 . . ?
C71A C70A P2A 123.3(5) . . ?
C71A C70A C75A 118.8(6) . . ?
C75A C70A P2A 117.9(5) . . ?
C70A C71A H71A 120.0 . . ?
C70A C71A C72A 120.0(7) . . ?
C72A C71A H71A 120.0 . . ?
C71A C72A H72A 119.7 . . ?
C73A C72A C71A 120.7(7) . . ?
C73A C72A H72A 119.7 . . ?
C72A C73A H73A 120.2 . . ?
C72A C73A C74A 119.7(6) . . ?
C74A C73A H73A 120.2 . . ?
C73A C74A H74A 119.9 . . ?
C73A C74A C75A 120.3(7) . . ?
C75A C74A H74A 119.9 . . ?
C70A C75A H75A 119.7 . . ?
C74A C75A C70A 120.6(6) . . ?
C74A C75A H75A 119.7 . . ?
N2A B1A H1A 110.1 . . ?
N4A B1A N2A 108.9(5) . . ?
N4A B1A N6A 109.0(6) . . ?
N4A B1A H1A 110.1 . . ?
N6A B1A N2A 108.7(6) . . ?
N6A B1A H1A 110.1 . . ?
H71C C71 H71D 109.5 . . ?
H71C C71 H71E 109.5 . . ?
H71D C71 H71E 109.5 . . ?
C72 C71 H71C 109.5 . . ?
C72 C71 H71D 109.5 . . ?
C72 C71 H71E 109.5 . . ?
N7 C72 C71 179(2) . . ?
H73C C73 H73D 109.5 . . ?
H73C C73 H73E 109.5 . . ?
H73D C73 H73E 109.5 . . ?
C74 C73 H73C 109.5 . . ?
C74 C73 H73D 109.5 . . ?
C74 C73 H73E 109.5 . . ?
N8 C74 C73 178(2) . . ?
N3 C2 C7 174(4) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1B P1B C20B C21B 8.2(6) . . . . ?
Pt1B P1B C20B C25B -169.9(5) . . . . ?
Pt1B P1B C30B C31B 27.9(6) . . . . ?
Pt1B P1B C30B C35B -158.5(5) . . . . ?
Pt1B P1B C40B C41B -100.3(5) . . . . ?
Pt1B P1B C40B C45B 78.9(6) . . . . ?
Pt1B P2B C50B C51B 42.7(5) . . . . ?
Pt1B P2B C50B C55B -141.5(5) . . . . ?
Pt1B P2B C60B C61B -3.5(6) . . . . ?
Pt1B P2B C60B C65B 179.9(5) . . . . ?
Pt1B P2B C70B C71B 93.4(6) . . . . ?
Pt1B P2B C70B C75B -85.7(6) . . . . ?
W1B N1B N2B C7B 177.0(4) . . . . ?
W1B N1B N2B B1B -3.2(7) . . . . ?
W1B N1B C5B C4B 2.5(10) . . . . ?
W1B N1B C5B C6B -176.9(4) . . . . ?
W1B N3B N4B C12B 179.6(4) . . . . ?
W1B N3B N4B B1B -5.5(7) . . . . ?
W1B N3B C10B C9B 2.9(10) . . . . ?
W1B N3B C10B C11B -179.3(4) . . . . ?
W1B N5B N6B C17B -177.4(4) . . . . ?
W1B N5B N6B B1B 6.4(7) . . . . ?
W1B N5B C15B C14B -5.9(10) . . . . ?
W1B N5B C15B C16B 176.5(4) . . . . ?
P1B C20B C21B C22B 179.4(5) . . . . ?
P1B C20B C25B C24B -179.8(6) . . . . ?
P1B C30B C31B C32B 171.7(6) . . . . ?
P1B C30B C35B C34B -172.3(6) . . . . ?
P1B C40B C41B C42B -179.3(5) . . . . ?
P1B C40B C45B C44B 179.3(5) . . . . ?
P2B C50B C51B C52B 176.5(5) . . . . ?
P2B C50B C55B C54B -176.3(5) . . . . ?
P2B C60B C61B C62B -178.4(5) . . . . ?
P2B C60B C65B C64B 178.8(5) . . . . ?
P2B C70B C71B C72B -178.6(5) . . . . ?
P2B C70B C75B C74B 179.0(6) . . . . ?
N1B N2B C7B C6B 0.8(7) . . . . ?
N1B N2B C7B C8B -178.6(6) . . . . ?
N1B N2B B1B N4B 61.0(7) . . . . ?
N1B N2B B1B N6B -57.1(7) . . . . ?
N1B C5B C6B C7B -0.1(8) . . . . ?
N2B N1B C5B C4B -180.0(6) . . . . ?
N2B N1B C5B C6B 0.5(7) . . . . ?
N3B N4B C12B C11B 0.1(7) . . . . ?
N3B N4B C12B C13B -177.7(6) . . . . ?
N3B N4B B1B N2B -55.4(7) . . . . ?
N3B N4B B1B N6B 62.5(7) . . . . ?
N3B C10B C11B C12B -0.8(8) . . . . ?
N4B N3B C10B C9B -177.0(6) . . . . ?
N4B N3B C10B C11B 0.8(7) . . . . ?
N5B N6B C17B C16B -0.1(7) . . . . ?
N5B N6B C17B C18B 179.9(7) . . . . ?
N5B N6B B1B N2B 55.0(7) . . . . ?
N5B N6B B1B N4B -63.1(7) . . . . ?
N5B C15B C16B C17B 2.0(8) . . . . ?
N6B N5B C15B C14B 175.5(6) . . . . ?
N6B N5B C15B C16B -2.0(7) . . . . ?
C4B C5B C6B C7B -179.5(7) . . . . ?
C5B N1B N2B C7B -0.8(7) . . . . ?
C5B N1B N2B B1B 179.0(5) . . . . ?
C5B C6B C7B N2B -0.4(7) . . . . ?
C5B C6B C7B C8B 178.9(7) . . . . ?
C7B N2B B1B N4B -119.3(7) . . . . ?
C7B N2B B1B N6B 122.6(7) . . . . ?
C9B C10B C11B C12B 176.9(7) . . . . ?
C10B N3B N4B C12B -0.6(7) . . . . ?
C10B N3B N4B B1B 174.4(5) . . . . ?
C10B C11B C12B N4B 0.4(7) . . . . ?
C10B C11B C12B C13B 178.0(7) . . . . ?
C12B N4B B1B N2B 118.3(7) . . . . ?
C12B N4B B1B N6B -123.7(6) . . . . ?
C14B C15B C16B C17B -175.5(6) . . . . ?
C15B N5B N6B C17B 1.3(7) . . . . ?
C15B N5B N6B B1B -174.9(5) . . . . ?
C15B C16B C17B N6B -1.1(8) . . . . ?
C15B C16B C17B C18B 178.9(8) . . . . ?
C17B N6B B1B N2B -120.4(7) . . . . ?
C17B N6B B1B N4B 121.5(7) . . . . ?
C20B P1B C30B C31B 152.4(5) . . . . ?
C20B P1B C30B C35B -34.0(7) . . . . ?
C20B P1B C40B C41B 132.3(5) . . . . ?
C20B P1B C40B C45B -48.5(6) . . . . ?
C20B C21B C22B C23B 1.5(11) . . . . ?
C21B C20B C25B C24B 2.0(11) . . . . ?
C21B C22B C23B C24B -0.3(11) . . . . ?
C22B C23B C24B C25B 0.0(11) . . . . ?
C23B C24B C25B C20B -0.9(12) . . . . ?
C25B C20B C21B C22B -2.3(10) . . . . ?
C30B P1B C20B C21B -114.6(5) . . . . ?
C30B P1B C20B C25B 67.3(6) . . . . ?
C30B P1B C40B C41B 24.0(6) . . . . ?
C30B P1B C40B C45B -156.9(5) . . . . ?
C30B C31B C32B C33B 0.2(12) . . . . ?
C31B C30B C35B C34B 1.2(11) . . . . ?
C31B C32B C33B C34B 2.8(12) . . . . ?
C32B C33B C34B C35B -3.8(12) . . . . ?
C33B C34B C35B C30B 1.8(12) . . . . ?
C35B C30B C31B C32B -2.2(11) . . . . ?
C40B P1B C20B C21B 141.0(5) . . . . ?
C40B P1B C20B C25B -37.1(7) . . . . ?
C40B P1B C30B C31B -103.5(5) . . . . ?
C40B P1B C30B C35B 70.2(6) . . . . ?
C40B C41B C42B C43B -0.2(10) . . . . ?
C41B C40B C45B C44B -1.4(10) . . . . ?
C41B C42B C43B C44B -1.2(11) . . . . ?
C42B C43B C44B C45B 1.2(11) . . . . ?
C43B C44B C45B C40B 0.1(11) . . . . ?
C45B C40B C41B C42B 1.5(9) . . . . ?
C50B P2B C60B C61B -126.8(5) . . . . ?
C50B P2B C60B C65B 56.6(6) . . . . ?
C50B P2B C70B C71B -145.7(6) . . . . ?
C50B P2B C70B C75B 35.2(6) . . . . ?
C50B C51B C52B C53B 0.1(11) . . . . ?
C51B C50B C55B C54B -0.7(10) . . . . ?
C51B C52B C53B C54B -0.2(11) . . . . ?
C52B C53B C54B C55B -0.2(11) . . . . ?
C53B C54B C55B C50B 0.6(11) . . . . ?
C55B C50B C51B C52B 0.4(10) . . . . ?
C60B P2B C50B C51B 168.9(5) . . . . ?
C60B P2B C50B C55B -15.3(7) . . . . ?
C60B P2B C70B C71B -35.2(6) . . . . ?
C60B P2B C70B C75B 145.7(6) . . . . ?
C60B C61B C62B C63B -0.5(11) . . . . ?
C61B C60B C65B C64B 2.2(10) . . . . ?
C61B C62B C63B C64B 2.1(11) . . . . ?
C62B C63B C64B C65B -1.5(11) . . . . ?
C63B C64B C65B C60B -0.7(11) . . . . ?
C65B C60B C61B C62B -1.6(10) . . . . ?
C70B P2B C50B C51B -86.7(5) . . . . ?
C70B P2B C50B C55B 89.1(6) . . . . ?
C70B P2B C60B C61B 129.5(5) . . . . ?
C70B P2B C60B C65B -47.1(6) . . . . ?
C70B C71B C72B C73B 0.6(11) . . . . ?
C71B C70B C75B C74B -0.2(11) . . . . ?
C71B C72B C73B C74B -1.9(12) . . . . ?
C72B C73B C74B C75B 2.2(13) . . . . ?
C73B C74B C75B C70B -1.2(13) . . . . ?
C75B C70B C71B C72B 0.5(10) . . . . ?
B1B N2B C7B C6B -179.0(6) . . . . ?
B1B N2B C7B C8B 1.6(10) . . . . ?
B1B N4B C12B C11B -174.2(6) . . . . ?
B1B N4B C12B C13B 8.0(10) . . . . ?
B1B N6B C17B C16B 175.6(6) . . . . ?
B1B N6B C17B C18B -4.4(11) . . . . ?
Pt1A P1A C20A C21A -0.3(6) . . . . ?
Pt1A P1A C20A C25A 179.7(5) . . . . ?
Pt1A P1A C30A C31A 118.8(5) . . . . ?
Pt1A P1A C30A C35A -59.8(5) . . . . ?
Pt1A P1A C40A C41A 114.9(5) . . . . ?
Pt1A P1A C40A C45A -67.8(5) . . . . ?
Pt1A P2A C50A C51A -52.3(5) . . . . ?
Pt1A P2A C50A C55A 125.3(5) . . . . ?
Pt1A P2A C60A C61A -173.4(6) . . . . ?
Pt1A P2A C60A C65A 15.1(6) . . . . ?
Pt1A P2A C70A C71A 99.6(6) . . . . ?
Pt1A P2A C70A C75A -81.4(5) . . . . ?
W1A N1A N2A C7A 176.0(4) . . . . ?
W1A N1A N2A B1A -4.5(7) . . . . ?
W1A N1A C5A C4A 7.0(10) . . . . ?
W1A N1A C5A C6A -175.3(5) . . . . ?
W1A N3A N4A C12A -178.2(5) . . . . ?
W1A N3A N4A B1A -0.2(8) . . . . ?
W1A N3A C10A C9A 2.4(10) . . . . ?
W1A N3A C10A C11A 179.9(5) . . . . ?
W1A N5A N6A C17A -177.5(4) . . . . ?
W1A N5A N6A B1A 4.3(7) . . . . ?
W1A N5A C15A C14A -1.5(10) . . . . ?
W1A N5A C15A C16A 177.4(5) . . . . ?
P1A C20A C21A C22A -177.4(5) . . . . ?
P1A C20A C25A C24A 177.0(6) . . . . ?
P1A C30A C31A C32A -179.7(5) . . . . ?
P1A C30A C35A C34A -179.8(6) . . . . ?
P1A C40A C41A C42A 178.4(5) . . . . ?
P1A C40A C45A C44A -178.8(5) . . . . ?
P2A C50A C51A C52A 179.0(5) . . . . ?
P2A C50A C55A C54A -177.7(5) . . . . ?
P2A C60A C61A C62A -171.9(8) . . . . ?
P2A C60A C65A C64A 171.3(6) . . . . ?
P2A C70A C71A C72A 179.9(5) . . . . ?
P2A C70A C75A C74A -178.8(5) . . . . ?
N1A N2A C7A C6A 0.3(8) . . . . ?
N1A N2A C7A C8A -178.2(6) . . . . ?
N1A N2A B1A N4A 62.3(8) . . . . ?
N1A N2A B1A N6A -56.3(7) . . . . ?
N1A C5A C6A C7A -0.7(8) . . . . ?
N2A N1A C5A C4A -176.8(6) . . . . ?
N2A N1A C5A C6A 0.9(7) . . . . ?
N3A N4A C12A C11A -2.9(9) . . . . ?
N3A N4A C12A C13A 173.0(8) . . . . ?
N3A N4A B1A N2A -59.8(8) . . . . ?
N3A N4A B1A N6A 58.6(8) . . . . ?
N3A C10A C11A C12A -1.2(8) . . . . ?
N4A N3A C10A C9A -178.1(6) . . . . ?
N4A N3A C10A C11A -0.6(7) . . . . ?
N5A N6A C17A C16A -0.9(8) . . . . ?
N5A N6A C17A C18A 179.6(8) . . . . ?
N5A N6A B1A N2A 57.1(7) . . . . ?
N5A N6A B1A N4A -61.4(7) . . . . ?
N5A C15A C16A C17A 0.7(9) . . . . ?
N6A N5A C15A C14A 179.8(6) . . . . ?
N6A N5A C15A C16A -1.2(8) . . . . ?
C4A C5A C6A C7A 176.9(7) . . . . ?
C5A N1A N2A C7A -0.8(7) . . . . ?
C5A N1A N2A B1A 178.8(6) . . . . ?
C5A C6A C7A N2A 0.2(8) . . . . ?
C5A C6A C7A C8A 178.6(7) . . . . ?
C7A N2A B1A N4A -118.3(7) . . . . ?
C7A N2A B1A N6A 123.1(7) . . . . ?
C9A C10A C11A C12A 176.2(7) . . . . ?
C10A N3A N4A C12A 2.2(8) . . . . ?
C10A N3A N4A B1A -179.8(6) . . . . ?
C10A C11A C12A N4A 2.5(9) . . . . ?
C10A C11A C12A C13A -173.0(10) . . . . ?
C12A N4A B1A N2A 117.9(8) . . . . ?
C12A N4A B1A N6A -123.7(8) . . . . ?
C14A C15A C16A C17A 179.6(7) . . . . ?
C15A N5A N6A C17A 1.3(7) . . . . ?
C15A N5A N6A B1A -176.8(6) . . . . ?
C15A C16A C17A N6A 0.1(9) . . . . ?
C15A C16A C17A C18A 179.6(9) . . . . ?
C17A N6A B1A N2A -120.7(7) . . . . ?
C17A N6A B1A N4A 120.8(7) . . . . ?
C20A P1A C30A C31A -4.7(6) . . . . ?
C20A P1A C30A C35A 176.7(5) . . . . ?
C20A P1A C40A C41A -116.2(6) . . . . ?
C20A P1A C40A C45A 61.2(5) . . . . ?
C20A C21A C22A C23A -1.2(11) . . . . ?
C21A C20A C25A C24A -3.0(10) . . . . ?
C21A C22A C23A C24A 0.1(11) . . . . ?
C22A C23A C24A C25A -0.5(12) . . . . ?
C23A C24A C25A C20A 1.9(12) . . . . ?
C25A C20A C21A C22A 2.6(10) . . . . ?
C30A P1A C20A C21A 119.3(5) . . . . ?
C30A P1A C20A C25A -60.6(6) . . . . ?
C30A P1A C40A C41A -9.0(6) . . . . ?
C30A P1A C40A C45A 168.3(5) . . . . ?
C30A C31A C32A C33A -0.1(10) . . . . ?
C31A C30A C35A C34A 1.6(10) . . . . ?
C31A C32A C33A C34A 0.9(11) . . . . ?
C32A C33A C34A C35A -0.4(11) . . . . ?
C33A C34A C35A C30A -0.8(11) . . . . ?
C35A C30A C31A C32A -1.1(10) . . . . ?
C40A P1A C20A C21A -134.4(5) . . . . ?
C40A P1A C20A C25A 45.6(6) . . . . ?
C40A P1A C30A C31A -108.6(6) . . . . ?
C40A P1A C30A C35A 72.8(6) . . . . ?
C40A C41A C42A C43A -0.3(11) . . . . ?
C41A C40A C45A C44A -1.3(9) . . . . ?
C41A C42A C43A C44A -0.2(11) . . . . ?
C42A C43A C44A C45A -0.1(11) . . . . ?
C43A C44A C45A C40A 0.8(10) . . . . ?
C45A C40A C41A C42A 1.0(10) . . . . ?
C50A P2A C60A C61A -50.2(7) . . . . ?
C50A P2A C60A C65A 138.3(5) . . . . ?
C50A P2A C70A C71A -20.7(6) . . . . ?
C50A P2A C70A C75A 158.3(5) . . . . ?
C50A C51A C52A C53A -1.4(10) . . . . ?
C51A C50A C55A C54A -0.2(10) . . . . ?
C51A C52A C53A C54A 0.5(11) . . . . ?
C52A C53A C54A C55A 0.5(11) . . . . ?
C53A C54A C55A C50A -0.7(11) . . . . ?
C55A C50A C51A C52A 1.2(9) . . . . ?
C60A P2A C50A C51A 179.7(5) . . . . ?
C60A P2A C50A C55A -2.7(6) . . . . ?
C60A P2A C70A C71A -132.4(6) . . . . ?
C60A P2A C70A C75A 46.6(6) . . . . ?
C60A C61A C62A C63A 0.0(17) . . . . ?
C61A C60A C65A C64A -0.5(11) . . . . ?
C61A C62A C63A C64A 1.3(18) . . . . ?
C62A C63A C64A C65A -2.1(16) . . . . ?
C63A C64A C65A C60A 1.7(13) . . . . ?
C65A C60A C61A C62A -0.3(13) . . . . ?
C70A P2A C50A C51A 77.6(5) . . . . ?
C70A P2A C50A C55A -104.8(6) . . . . ?
C70A P2A C60A C61A 54.6(7) . . . . ?
C70A P2A C60A C65A -116.9(6) . . . . ?
C70A C71A C72A C73A -1.0(11) . . . . ?
C71A C70A C75A C74A 0.2(10) . . . . ?
C71A C72A C73A C74A 0.0(11) . . . . ?
C72A C73A C74A C75A 1.1(11) . . . . ?
C73A C74A C75A C70A -1.2(10) . . . . ?
C75A C70A C71A C72A 0.9(10) . . . . ?
B1A N2A C7A C6A -179.1(6) . . . . ?
B1A N2A C7A C8A 2.4(11) . . . . ?
B1A N4A C12A C11A 179.2(7) . . . . ?
B1A N4A C12A C13A -4.9(13) . . . . ?
B1A N6A C17A C16A 177.1(7) . . . . ?
B1A N6A C17A C18A -2.5(12) . . . . ?


_ins_header                      
;
TITL LB052_faces in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  11.557974  21.023448  24.039096  71.0128  80.4924  78.1019
ZERR    2.00   0.000229   0.000288   0.000489   0.0015   0.0017   0.0014
LATT  1
SFAC C H B N O P Cl W Pt
UNIT 222.00 217.00 4.00 27.00 8.00 8.00 4.00 4.00 4.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.353
_oxdiff_exptl_absorpt_empirical_full_min 0.745



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

data_lbx356_faces_new
_database_code_depnum_ccdc_archive 'CCDC 2173048'
loop_
_audit_author_name
_audit_author_address
'Liam K. Burt'
;Australian National University (ANU)
Australia
;

_audit_update_record             
;
2022-05-15 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_publcif_datablock.id            {6c4045dd-d463-4c4c-931f-c0754c51e597}
# publcif _publ_body_element loop end
_audit_creation_date             2021-10-07
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H37 B Cl N6 O3 P Pt W'
_chemical_formula_sum            'C37 H37 B Cl N6 O3 P Pt W'
_chemical_formula_weight         1069.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         C37H37BClN6O3PPtW
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   15.07980(10)
_cell_length_b                   16.51380(10)
_cell_length_c                   15.43220(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.4040(10)
_cell_angle_gamma                90
_cell_volume                     3836.22(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23503
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.7250
_cell_measurement_theta_min      3.9740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.572
_exptl_absorpt_correction_T_max  0.556
_exptl_absorpt_correction_T_min  0.213
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.79a (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 pink'
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2056
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 3 -2 0.0725
9 -4 2 0.0184
3 8 -6 0.1178
-2 -8 7 0.0198
-5 3 8 0.0604
5 -3 -8 0.0199
-8 -4 -4 0.0302
7 5 5 0.0651
2 5 8 0.0630

_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.082
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-8.9648 3.4350 -1.8659 -0.5669 -0.1036 -0.8172
8.8834 -3.5845 1.9928 0.5831 0.1067 0.8054
2.8367 7.7522 -6.4460 -0.8641 -0.1623 0.4764
-1.6466 -8.0088 6.5351 0.9158 0.1716 -0.3630
-5.3699 3.1697 8.1437 0.3005 -0.7274 -0.6170
4.8184 -3.4523 -8.3767 -0.3159 0.7642 0.5623
-7.9722 -4.2847 -3.7209 -0.2386 0.5690 -0.7870
7.2107 4.6587 4.7429 0.2754 -0.6583 0.7006
1.7211 5.2607 8.4283 0.3817 -0.9180 0.1077

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37185
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_min         3.924
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00  90.00   1.00    1.00    --   36.95-125.00 150.00   63
  2  ω     20.00 104.00   1.00    1.00    --   36.95  57.00  60.00   84
  3  ω     20.00 104.00   1.00    1.00    --   36.95  57.00   0.00   84
  4  ω     18.00 106.00   1.00    1.00    --   36.95  38.00-150.00   88
  5  ω    103.00 178.00   1.00    2.53    --  111.00  77.00  30.00   75
  6  ω     43.00 138.00   1.00    2.53    --  111.00 -77.00  30.00   95
  7  ω     94.00 178.00   1.00    2.53    --  111.00  50.00   0.00   84
  8  ω     86.00 178.00   1.00    2.53    --  111.00  25.00 120.00   92
  9  ω     41.00 109.00   1.00    2.53    --  111.00-111.00  90.00   68
 10  ω     43.00 128.00   1.00    2.53    --  111.00 -50.00 -30.00   85
 11  ω    103.00 178.00   1.00    2.53    --  111.00  77.00 120.00   75
 12  ω     43.00 128.00   1.00    2.53    --  111.00 -50.00  30.00   85
 13  ω     42.00 106.00   1.00    2.53    --  111.00 -92.00   0.00   64
 14  ω    -54.00  30.00   1.00    1.00    --  -36.95  57.00  60.00   84
 15  ω     18.00 106.00   1.00    1.00    --   36.95  38.00 -60.00   88
 16  ω    -30.00  54.00   1.00    1.00    --   36.95 -57.00 -90.00   84
 17  ω    -21.00  64.00   1.00    1.00    --   36.95 -77.00-150.00   85
 18  ω     86.00 178.00   1.00    2.53    --  111.00  25.00 -60.00   92
 19  ω     92.00 178.00   1.00    2.53    --  111.00  38.00 -30.00   86
 20  ω     42.00 106.00   1.00    2.53    --  111.00 -92.00-150.00   64
 21  ω     86.00 178.00   1.00    2.53    --  111.00  25.00  60.00   92
 22  ω     65.00 178.00   1.00    2.53    --  111.00  12.00 -90.00  113
 23  ω     41.00 109.00   1.00    2.53    --  111.00-111.00-150.00   68
 24  ω    104.00 178.00   1.00    2.53    --  111.00 111.00  60.00   74
 25  ω     92.00 178.00   1.00    2.53    --  111.00  38.00-180.00   86
 26  ω     20.00  89.00   1.00    1.00    --   36.95  57.00 120.00   69
;
_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      0.0253694000
_diffrn_orient_matrix_UB_12      -0.0575387000
_diffrn_orient_matrix_UB_13      0.0760193000
_diffrn_orient_matrix_UB_21      -0.0030152000
_diffrn_orient_matrix_UB_22      -0.0723411000
_diffrn_orient_matrix_UB_23      -0.0631495000
_diffrn_orient_matrix_UB_31      0.0991241000
_diffrn_orient_matrix_UB_32      0.0124952000
_diffrn_orient_matrix_UB_33      -0.0152604000
_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                6747
_reflns_number_total             7008
_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-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.554
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7008
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      1.113
_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)+(0.0237P)²+5.9167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0581
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C35(H35), C21(H21), C44(H44), C34(H34), C6(H6), C45(H45), C31(H31), C22(H22),
 C41(H41), C43(H43), C42(H42), C32(H32), C33(H33), C25(H25), C23(H23), C11(H11),
  C24(H24), C16(H16)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C9(H9A,H9B,H9C), C14(H14A,H14B,H14C), C8(H8A,H8B,H8C),
 C18(H18A,H18B,H18C), C13(H13A,H13B,H13C)
;
_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 0.81726(2) 0.82496(2) 0.39003(2) 0.01945(5) Uani 1 1 d . . . . .
W1 W 0.80588(2) 0.78323(2) 0.56309(2) 0.02047(5) Uani 1 1 d . . . . .
P1 P 0.76958(6) 0.81119(5) 0.24730(5) 0.01916(17) Uani 1 1 d . . . . .
Cl1 Cl 0.64534(7) 0.70019(7) 0.42479(7) 0.0398(2) Uani 1 1 d . . . . .
O1 O 1.0021(2) 0.7474(2) 0.51448(19) 0.0385(7) Uani 1 1 d . . . . .
O2 O 0.8658(2) 0.96524(17) 0.54838(18) 0.0378(7) Uani 1 1 d . . . . .
N5 N 0.6812(2) 0.8165(2) 0.6261(2) 0.0285(7) Uani 1 1 d . . . . .
N1 N 0.8582(2) 0.78721(19) 0.70395(19) 0.0244(6) Uani 1 1 d . . . . .
N6 N 0.6593(2) 0.7813(2) 0.7018(2) 0.0311(7) Uani 1 1 d . . . . .
O3 O 0.9741(3) 0.9356(3) 0.3572(2) 0.0602(11) Uani 1 1 d . . . . .
N2 N 0.8092(2) 0.7539(2) 0.7676(2) 0.0330(8) Uani 1 1 d . . . . .
N3 N 0.7717(2) 0.6591(2) 0.6042(2) 0.0280(7) Uani 1 1 d . . . . .
C3 C 0.8425(3) 0.8984(2) 0.5489(2) 0.0261(8) Uani 1 1 d . . . . .
C35 C 0.8099(3) 0.6482(2) 0.2550(3) 0.0316(8) Uani 1 1 d . . . . .
H35 H 0.840886 0.661465 0.307038 0.038 Uiso 1 1 calc R U . . .
C20 C 0.6616(3) 0.8561(2) 0.2175(2) 0.0255(7) Uani 1 1 d . . . . .
C2 C 0.9290(3) 0.7581(2) 0.5297(2) 0.0275(8) Uani 1 1 d . . . . .
C30 C 0.7615(2) 0.7068(2) 0.2089(2) 0.0221(7) Uani 1 1 d . . . . .
C1 C 0.7378(3) 0.7581(2) 0.4550(2) 0.0254(7) Uani 1 1 d . . . . .
C4 C 1.0022(3) 0.8624(3) 0.7008(3) 0.0373(9) Uani 1 1 d . . . . .
H4A H 1.026115 0.825517 0.660046 0.056 Uiso 1 1 calc R U . . .
H4B H 1.048306 0.878454 0.742832 0.056 Uiso 1 1 calc R U . . .
H4C H 0.979075 0.909313 0.670488 0.056 Uiso 1 1 calc R U . . .
N4 N 0.7319(2) 0.6446(2) 0.6803(2) 0.0328(8) Uani 1 1 d . . . . .
C5 C 0.9297(3) 0.8218(2) 0.7455(3) 0.0302(8) Uani 1 1 d . . . . .
C19 C 0.9157(3) 0.8953(3) 0.3690(2) 0.0324(9) Uani 1 1 d . . . . .
C21 C 0.6002(3) 0.8623(2) 0.2813(3) 0.0353(9) Uani 1 1 d . . . . .
H21 H 0.616094 0.845493 0.337588 0.042 Uiso 1 1 calc R U . . .
C40 C 0.8485(2) 0.8555(2) 0.1757(2) 0.0227(7) Uani 1 1 d . . . . .
C44 C 0.9850(3) 0.8427(3) 0.1026(3) 0.0368(9) Uani 1 1 d . . . . .
H44 H 1.030690 0.810530 0.083908 0.044 Uiso 1 1 calc R U . . .
C34 C 0.8121(3) 0.5694(2) 0.2232(3) 0.0384(10) Uani 1 1 d . . . . .
H34 H 0.845371 0.530244 0.253803 0.046 Uiso 1 1 calc R U . . .
C6 C 0.9254(3) 0.8119(3) 0.8343(3) 0.0396(10) Uani 1 1 d . . . . .
H6 H 0.966046 0.830774 0.877323 0.047 Uiso 1 1 calc R U . . .
C45 C 0.9161(3) 0.8083(2) 0.1458(2) 0.0292(8) Uani 1 1 d . . . . .
H45 H 0.915370 0.752569 0.154713 0.035 Uiso 1 1 calc R U . . .
C7 C 0.8490(3) 0.7687(3) 0.8464(3) 0.0433(11) Uani 1 1 d . . . . .
C31 C 0.7138(3) 0.6862(2) 0.1320(3) 0.0309(8) Uani 1 1 d . . . . .
H31 H 0.680643 0.725311 0.101204 0.037 Uiso 1 1 calc R U . . .
C22 C 0.5160(3) 0.8931(3) 0.2619(4) 0.0454(11) Uani 1 1 d . . . . .
H22 H 0.475298 0.895908 0.304758 0.054 Uiso 1 1 calc R U . . .
C9 C 0.8242(3) 0.5758(3) 0.4826(3) 0.0393(10) Uani 1 1 d . . . . .
H9A H 0.782090 0.586724 0.434917 0.059 Uiso 1 1 calc R U . . .
H9B H 0.845066 0.521076 0.478708 0.059 Uiso 1 1 calc R U . . .
H9C H 0.873435 0.612417 0.480522 0.059 Uiso 1 1 calc R U . . .
C17 C 0.5883(3) 0.8200(3) 0.7326(3) 0.0389(10) Uani 1 1 d . . . . .
C41 C 0.8489(3) 0.9387(2) 0.1603(3) 0.0329(9) Uani 1 1 d . . . . .
H41 H 0.803865 0.971234 0.179644 0.040 Uiso 1 1 calc R U . . .
C43 C 0.9850(3) 0.9254(3) 0.0878(3) 0.0405(10) Uani 1 1 d . . . . .
H43 H 1.030854 0.948952 0.058854 0.049 Uiso 1 1 calc R U . . .
B1 B 0.7182(3) 0.7150(3) 0.7438(3) 0.0346(10) Uani 1 1 d . . . . .
H1 H 0.687456 0.691148 0.805294 0.042 Uiso 1 1 calc R U . . .
C42 C 0.9176(3) 0.9727(3) 0.1155(3) 0.0397(10) Uani 1 1 d . . . . .
H42 H 0.917511 1.028033 0.104425 0.048 Uiso 1 1 calc R U . . .
C32 C 0.7157(3) 0.6072(3) 0.1013(3) 0.0380(10) Uani 1 1 d . . . . .
H32 H 0.683637 0.593293 0.050154 0.046 Uiso 1 1 calc R U . . .
C14 C 0.6235(4) 0.9297(3) 0.5308(3) 0.0477(12) Uani 1 1 d . . . . .
H14A H 0.673069 0.966169 0.537524 0.072 Uiso 1 1 calc R U . . .
H14B H 0.569349 0.960299 0.524870 0.072 Uiso 1 1 calc R U . . .
H14C H 0.629190 0.897176 0.479871 0.072 Uiso 1 1 calc R U . . .
C33 C 0.7657(3) 0.5489(2) 0.1473(3) 0.0404(11) Uani 1 1 d . . . . .
H33 H 0.767627 0.496115 0.126600 0.049 Uiso 1 1 calc R U . . .
C25 C 0.6367(3) 0.8818(2) 0.1334(3) 0.0352(9) Uani 1 1 d . . . . .
H25 H 0.676354 0.877734 0.089653 0.042 Uiso 1 1 calc R U . . .
C23 C 0.4928(3) 0.9192(3) 0.1800(4) 0.0508(13) Uani 1 1 d . . . . .
H23 H 0.436604 0.940959 0.167454 0.061 Uiso 1 1 calc R U . . .
C11 C 0.7473(3) 0.5268(3) 0.6173(3) 0.0423(11) Uani 1 1 d . . . . .
H11 H 0.745672 0.471589 0.605274 0.051 Uiso 1 1 calc R U . . .
C15 C 0.6219(3) 0.8764(3) 0.6084(3) 0.0353(9) Uani 1 1 d . . . . .
C24 C 0.5519(3) 0.9136(3) 0.1154(3) 0.0474(12) Uani 1 1 d . . . . .
H24 H 0.535096 0.931058 0.059573 0.057 Uiso 1 1 calc R U . . .
C12 C 0.7175(3) 0.5640(3) 0.6889(3) 0.0425(11) Uani 1 1 d . . . . .
C10 C 0.7806(3) 0.5869(2) 0.5660(3) 0.0332(9) Uani 1 1 d . . . . .
C8 C 0.8120(4) 0.7404(5) 0.9288(3) 0.074(2) Uani 1 1 d . . . . .
H8A H 0.755304 0.765386 0.935267 0.111 Uiso 1 1 calc R U . . .
H8B H 0.851926 0.754912 0.977081 0.111 Uiso 1 1 calc R U . . .
H8C H 0.804987 0.682597 0.927083 0.111 Uiso 1 1 calc R U . . .
C18 C 0.5504(4) 0.7984(4) 0.8167(3) 0.0584(14) Uani 1 1 d . . . . .
H18A H 0.521894 0.746513 0.811516 0.088 Uiso 1 1 calc R U . . .
H18B H 0.507725 0.838602 0.831126 0.088 Uiso 1 1 calc R U . . .
H18C H 0.597239 0.796221 0.861589 0.088 Uiso 1 1 calc R U . . .
C16 C 0.5627(3) 0.8786(3) 0.6748(3) 0.0430(11) Uani 1 1 d . . . . .
H16 H 0.514888 0.913732 0.678651 0.052 Uiso 1 1 calc R U . . .
C13 C 0.6771(4) 0.5286(3) 0.7662(4) 0.0634(16) Uani 1 1 d . . . . .
H13A H 0.712546 0.542726 0.817706 0.095 Uiso 1 1 calc R U . . .
H13B H 0.674570 0.470771 0.760562 0.095 Uiso 1 1 calc R U . . .
H13C H 0.618067 0.549605 0.770130 0.095 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 W1 2.7732(2) . ?
Pt1 P1 2.2876(8) . ?
Pt1 C1 1.950(4) . ?
Pt1 C19 1.928(4) . ?
W1 N5 2.236(3) . ?
W1 N1 2.269(3) . ?
W1 N3 2.217(3) . ?
W1 C3 1.996(4) . ?
W1 C2 1.999(4) . ?
W1 C1 1.951(4) . ?
P1 C20 1.824(4) . ?
P1 C30 1.825(3) . ?
P1 C40 1.824(4) . ?
Cl1 C1 1.731(4) . ?
O1 C2 1.154(5) . ?
O2 C3 1.159(5) . ?
N5 N6 1.363(5) . ?
N5 C15 1.350(5) . ?
N1 N2 1.378(4) . ?
N1 C5 1.349(5) . ?
N6 C17 1.357(6) . ?
N6 B1 1.529(6) . ?
O3 C19 1.127(5) . ?
N2 C7 1.346(5) . ?
N2 B1 1.540(6) . ?
N3 N4 1.370(5) . ?
N3 C10 1.340(5) . ?
C35 H35 0.9300 . ?
C35 C30 1.384(5) . ?
C35 C34 1.392(6) . ?
C20 C21 1.394(6) . ?
C20 C25 1.395(5) . ?
C30 C31 1.393(5) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.487(6) . ?
N4 B1 1.542(6) . ?
N4 C12 1.356(6) . ?
C5 C6 1.386(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(6) . ?
C40 C45 1.386(5) . ?
C40 C41 1.393(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.388(6) . ?
C44 C43 1.385(6) . ?
C34 H34 0.9300 . ?
C34 C33 1.371(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.377(7) . ?
C45 H45 0.9300 . ?
C7 C8 1.494(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.388(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.362(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C10 1.491(6) . ?
C17 C18 1.492(6) . ?
C17 C16 1.357(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.396(6) . ?
C43 H43 0.9300 . ?
C43 C42 1.371(7) . ?
B1 H1 1.1500 . ?
C42 H42 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.391(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C15 1.489(6) . ?
C33 H33 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.395(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.378(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.365(7) . ?
C11 C10 1.382(6) . ?
C15 C16 1.399(6) . ?
C24 H24 0.9300 . ?
C12 C13 1.491(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C16 H16 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pt1 W1 150.31(2) . . ?
C1 Pt1 W1 44.72(11) . . ?
C1 Pt1 P1 105.71(11) . . ?
C19 Pt1 W1 113.85(11) . . ?
C19 Pt1 P1 95.67(11) . . ?
C19 Pt1 C1 158.57(16) . . ?
N5 W1 Pt1 117.35(9) . . ?
N5 W1 N1 80.20(12) . . ?
N1 W1 Pt1 151.35(8) . . ?
N3 W1 Pt1 122.30(8) . . ?
N3 W1 N5 83.48(13) . . ?
N3 W1 N1 79.98(11) . . ?
C3 W1 Pt1 67.92(10) . . ?
C3 W1 N5 93.40(14) . . ?
C3 W1 N1 89.71(13) . . ?
C3 W1 N3 169.59(13) . . ?
C3 W1 C2 84.38(16) . . ?
C2 W1 Pt1 72.04(10) . . ?
C2 W1 N5 168.74(14) . . ?
C2 W1 N1 88.74(13) . . ?
C2 W1 N3 96.75(14) . . ?
C1 W1 Pt1 44.69(11) . . ?
C1 W1 N5 90.60(14) . . ?
C1 W1 N1 163.88(13) . . ?
C1 W1 N3 85.88(14) . . ?
C1 W1 C3 104.12(15) . . ?
C1 W1 C2 100.65(15) . . ?
C20 P1 Pt1 115.31(13) . . ?
C20 P1 C30 105.10(17) . . ?
C20 P1 C40 106.78(17) . . ?
C30 P1 Pt1 114.71(12) . . ?
C40 P1 Pt1 111.36(11) . . ?
C40 P1 C30 102.49(16) . . ?
N6 N5 W1 121.4(3) . . ?
C15 N5 W1 131.0(3) . . ?
C15 N5 N6 107.1(3) . . ?
N2 N1 W1 120.1(2) . . ?
C5 N1 W1 133.7(3) . . ?
C5 N1 N2 106.1(3) . . ?
N5 N6 B1 120.3(3) . . ?
C17 N6 N5 109.6(4) . . ?
C17 N6 B1 129.7(4) . . ?
N1 N2 B1 120.3(3) . . ?
C7 N2 N1 110.0(3) . . ?
C7 N2 B1 129.4(4) . . ?
N4 N3 W1 121.8(3) . . ?
C10 N3 W1 131.7(3) . . ?
C10 N3 N4 106.4(3) . . ?
O2 C3 W1 174.0(3) . . ?
C30 C35 H35 120.2 . . ?
C30 C35 C34 119.6(4) . . ?
C34 C35 H35 120.2 . . ?
C21 C20 P1 118.2(3) . . ?
C21 C20 C25 118.8(4) . . ?
C25 C20 P1 123.0(3) . . ?
O1 C2 W1 175.4(4) . . ?
C35 C30 P1 118.0(3) . . ?
C35 C30 C31 119.9(3) . . ?
C31 C30 P1 121.9(3) . . ?
Pt1 C1 W1 90.60(15) . . ?
Cl1 C1 Pt1 133.2(2) . . ?
Cl1 C1 W1 136.2(2) . . ?
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 . . ?
N3 N4 B1 119.7(3) . . ?
C12 N4 N3 109.6(4) . . ?
C12 N4 B1 130.4(4) . . ?
N1 C5 C4 124.0(4) . . ?
N1 C5 C6 109.7(4) . . ?
C6 C5 C4 126.3(4) . . ?
O3 C19 Pt1 179.0(5) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.9(4) . . ?
C22 C21 H21 119.6 . . ?
C45 C40 P1 119.7(3) . . ?
C45 C40 C41 119.1(4) . . ?
C41 C40 P1 120.6(3) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.4(4) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 C35 120.7(4) . . ?
C33 C34 H34 119.6 . . ?
C5 C6 H6 126.8 . . ?
C7 C6 C5 106.5(4) . . ?
C7 C6 H6 126.8 . . ?
C40 C45 C44 121.0(4) . . ?
C40 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
N2 C7 C6 107.7(4) . . ?
N2 C7 C8 122.9(4) . . ?
C6 C7 C8 129.4(4) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(4) . . ?
C32 C31 H31 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(5) . . ?
C23 C22 H22 120.0 . . ?
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 . . ?
N6 C17 C18 122.9(5) . . ?
N6 C17 C16 107.8(4) . . ?
C16 C17 C18 129.3(5) . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.5(4) . . ?
C42 C41 H41 120.2 . . ?
C44 C43 H43 119.9 . . ?
C42 C43 C44 120.1(4) . . ?
C42 C43 H43 119.9 . . ?
N6 B1 N2 106.8(4) . . ?
N6 B1 N4 111.5(3) . . ?
N6 B1 H1 110.0 . . ?
N2 B1 N4 108.3(4) . . ?
N2 B1 H1 110.0 . . ?
N4 B1 H1 110.0 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.7(4) . . ?
C43 C42 H42 119.6 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.8(4) . . ?
C33 C32 H32 120.1 . . ?
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 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C20 C25 H25 120.3 . . ?
C24 C25 C20 119.4(4) . . ?
C24 C25 H25 120.3 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C12 C11 H11 126.6 . . ?
C12 C11 C10 106.7(4) . . ?
C10 C11 H11 126.6 . . ?
N5 C15 C14 123.7(4) . . ?
N5 C15 C16 108.4(4) . . ?
C16 C15 C14 128.0(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.4(5) . . ?
C23 C24 H24 119.8 . . ?
N4 C12 C11 107.5(4) . . ?
N4 C12 C13 122.6(5) . . ?
C11 C12 C13 129.9(5) . . ?
N3 C10 C9 123.4(4) . . ?
N3 C10 C11 109.8(4) . . ?
C11 C10 C9 126.8(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
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 . . ?
C17 C16 C15 107.1(4) . . ?
C17 C16 H16 126.5 . . ?
C15 C16 H16 126.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 P1 C20 C21 -27.8(3) . . . . ?
Pt1 P1 C20 C25 154.5(3) . . . . ?
Pt1 P1 C30 C35 -21.0(3) . . . . ?
Pt1 P1 C30 C31 163.8(3) . . . . ?
Pt1 P1 C40 C45 90.1(3) . . . . ?
Pt1 P1 C40 C41 -81.2(3) . . . . ?
W1 N5 N6 C17 171.1(3) . . . . ?
W1 N5 N6 B1 -2.6(5) . . . . ?
W1 N5 C15 C14 8.1(7) . . . . ?
W1 N5 C15 C16 -171.2(3) . . . . ?
W1 N1 N2 C7 -175.1(3) . . . . ?
W1 N1 N2 B1 -0.9(5) . . . . ?
W1 N1 C5 C4 -7.2(6) . . . . ?
W1 N1 C5 C6 174.1(3) . . . . ?
W1 N3 N4 B1 -5.8(5) . . . . ?
W1 N3 N4 C12 179.2(3) . . . . ?
W1 N3 C10 C9 3.9(6) . . . . ?
W1 N3 C10 C11 -178.8(3) . . . . ?
P1 C20 C21 C22 -177.6(3) . . . . ?
P1 C20 C25 C24 178.3(3) . . . . ?
P1 C30 C31 C32 174.4(3) . . . . ?
P1 C40 C45 C44 -169.9(3) . . . . ?
P1 C40 C41 C42 170.9(3) . . . . ?
N5 N6 C17 C18 -177.2(4) . . . . ?
N5 N6 C17 C16 2.0(5) . . . . ?
N5 N6 B1 N2 62.9(5) . . . . ?
N5 N6 B1 N4 -55.3(5) . . . . ?
N5 C15 C16 C17 0.7(5) . . . . ?
N1 N2 C7 C6 -0.3(6) . . . . ?
N1 N2 C7 C8 179.9(5) . . . . ?
N1 N2 B1 N6 -60.2(5) . . . . ?
N1 N2 B1 N4 60.1(5) . . . . ?
N1 C5 C6 C7 0.9(5) . . . . ?
N6 N5 C15 C14 179.7(4) . . . . ?
N6 N5 C15 C16 0.4(5) . . . . ?
N6 C17 C16 C15 -1.6(5) . . . . ?
N2 N1 C5 C4 177.6(4) . . . . ?
N2 N1 C5 C6 -1.1(5) . . . . ?
N3 N4 B1 N6 60.6(5) . . . . ?
N3 N4 B1 N2 -56.7(5) . . . . ?
N3 N4 C12 C11 -0.6(5) . . . . ?
N3 N4 C12 C13 178.4(5) . . . . ?
C35 C30 C31 C32 -0.7(6) . . . . ?
C35 C34 C33 C32 -0.1(7) . . . . ?
C20 P1 C30 C35 -148.7(3) . . . . ?
C20 P1 C30 C31 36.1(4) . . . . ?
C20 P1 C40 C45 -143.2(3) . . . . ?
C20 P1 C40 C41 45.5(4) . . . . ?
C20 C21 C22 C23 -1.2(7) . . . . ?
C20 C25 C24 C23 -0.4(7) . . . . ?
C30 P1 C20 C21 99.5(3) . . . . ?
C30 P1 C20 C25 -78.1(3) . . . . ?
C30 P1 C40 C45 -33.0(3) . . . . ?
C30 P1 C40 C41 155.7(3) . . . . ?
C30 C35 C34 C33 -1.0(7) . . . . ?
C30 C31 C32 C33 -0.3(6) . . . . ?
C4 C5 C6 C7 -177.8(4) . . . . ?
N4 N3 C10 C9 -177.7(4) . . . . ?
N4 N3 C10 C11 -0.3(5) . . . . ?
C5 N1 N2 C7 0.9(5) . . . . ?
C5 N1 N2 B1 175.0(4) . . . . ?
C5 C6 C7 N2 -0.3(6) . . . . ?
C5 C6 C7 C8 179.4(6) . . . . ?
C21 C20 C25 C24 0.6(6) . . . . ?
C21 C22 C23 C24 1.5(8) . . . . ?
C40 P1 C20 C21 -152.1(3) . . . . ?
C40 P1 C20 C25 30.2(4) . . . . ?
C40 P1 C30 C35 99.8(3) . . . . ?
C40 P1 C30 C31 -75.3(3) . . . . ?
C40 C41 C42 C43 -0.9(7) . . . . ?
C44 C43 C42 C41 1.1(7) . . . . ?
C34 C35 C30 P1 -173.9(3) . . . . ?
C34 C35 C30 C31 1.3(6) . . . . ?
C45 C40 C41 C42 -0.4(6) . . . . ?
C45 C44 C43 C42 0.1(7) . . . . ?
C7 N2 B1 N6 112.7(5) . . . . ?
C7 N2 B1 N4 -127.0(5) . . . . ?
C31 C32 C33 C34 0.7(7) . . . . ?
C22 C23 C24 C25 -0.7(8) . . . . ?
C17 N6 B1 N2 -109.5(5) . . . . ?
C17 N6 B1 N4 132.4(4) . . . . ?
C41 C40 C45 C44 1.5(6) . . . . ?
C43 C44 C45 C40 -1.4(7) . . . . ?
B1 N6 C17 C18 -4.2(7) . . . . ?
B1 N6 C17 C16 174.9(4) . . . . ?
B1 N2 C7 C6 -173.8(5) . . . . ?
B1 N2 C7 C8 6.5(9) . . . . ?
B1 N4 C12 C11 -174.9(4) . . . . ?
B1 N4 C12 C13 4.2(8) . . . . ?
C14 C15 C16 C17 -178.5(5) . . . . ?
C25 C20 C21 C22 0.2(6) . . . . ?
C15 N5 N6 C17 -1.5(5) . . . . ?
C15 N5 N6 B1 -175.2(4) . . . . ?
C12 N4 B1 N6 -125.7(5) . . . . ?
C12 N4 B1 N2 117.0(5) . . . . ?
C12 C11 C10 N3 -0.1(5) . . . . ?
C12 C11 C10 C9 177.2(4) . . . . ?
C10 N3 N4 B1 175.5(4) . . . . ?
C10 N3 N4 C12 0.6(5) . . . . ?
C10 C11 C12 N4 0.4(5) . . . . ?
C10 C11 C12 C13 -178.6(5) . . . . ?
C18 C17 C16 C15 177.5(5) . . . . ?


_ins_header                      
;
TITL LBX356_faces_NEW in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184  15.079806  16.513755  15.432163  90.0000  93.4043  90.0000
ZERR    4.00   0.000104   0.000092   0.000087   0.0000   0.0006   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H B N O P Cl W Pt
UNIT 148.00 148.00 4.00 24.00 12.00 4.00 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 1.717
_oxdiff_exptl_absorpt_empirical_full_min 0.577



_publcif_funding_html            
;
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF, n-hexane'
####################################################################### 
# 
# 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_lb051(2)_faces
_database_code_depnum_ccdc_archive 'CCDC 2173050'
loop_
_audit_author_name
_audit_author_address
'Liam K. Burt'
;Australian National University (ANU)
Australia
;

_audit_update_record             
;
2022-05-15 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_publcif_datablock.id            {c1aeb0f5-42f9-4c5a-8782-cd5c31d202aa}
# publcif _publ_body_element loop end
_audit_creation_date             2021-04-29
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.04.28 svn.r794ee209 for OlexSys, GUI svn.r6317)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C18 H22 Au B Br Cl Mo N6 O2), C H2 Cl2'
_chemical_formula_sum            'C37 H46 Au2 B2 Br2 Cl4 Mo2 N12 O4'
_chemical_formula_weight         1631.91
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         C37H46Au2B2Br2Cl4Mo2N12O4
_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'
Au Au -4.4197 7.2980 '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'
Mo Mo -0.0483 2.7339 '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'

_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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   19.91210(10)
_cell_length_b                   10.88540(10)
_cell_length_c                   23.86150(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5172.01(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31611
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.6910
_cell_measurement_theta_min      4.0450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.429
_exptl_absorpt_correction_T_max  0.336
_exptl_absorpt_correction_T_min  0.034
_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 orange'
_exptl_crystal_density_diffrn    2.096
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3096
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-11 -3 -3 0.1189
-11 3 -6 0.1064
6 6 0 0.1301
9 -4 6 0.1019
1 0 -15 0.0425
-11 -4 1 0.1476
11 4 0 0.1098
-1 0 15 0.0387

_exptl_crystal_size_max          0.367
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.085
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
-11.3267 -3.1083 -3.0030 -0.0322 -0.1448 -0.9889
-10.7736 2.9507 -5.6089 -0.2010 -0.8460 -0.4938
6.2006 6.1935 -0.4492 -0.1119 -0.4594 0.8812
9.1150 -4.3145 5.5926 0.2225 0.9338 0.2802
0.7779 0.0405 -15.4644 -0.9923 -0.0789 -0.0956
-10.6113 -4.0195 0.5527 0.1826 0.0170 -0.9830
10.6122 4.0260 -0.1809 -0.1590 -0.0151 0.9872
-1.1916 -0.1983 15.4205 0.9953 0.0792 0.0565

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37610
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.125
_diffrn_reflns_theta_min         3.705
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00 -12.00   1.00    1.00    --  -36.95 -19.00-150.00   51
  2  ω    -39.00   0.00   1.00    1.00    --  -36.95  38.00  90.00   39
  3  ω   -101.00 -66.00   1.00    1.00    --  -36.95 -19.00-150.00   35
  4  ω     37.00  88.00   1.00    1.00    --   36.95-125.00 -30.00   51
  5  ω    -17.00  11.00   1.00    1.00    --   36.95 -38.00  90.00   28
  6  ω     21.00  86.00   1.00    1.00    --   36.95-117.00 142.00   65
  7  ω    -32.00 100.00   1.00    1.00    --   36.95   0.00  30.00  132
  8  ω    -18.00  64.00   1.00    1.00    --   36.95 -77.00   0.00   82
  9  ω    -27.00  52.00   1.00    1.00    --   36.95 -57.00-180.00   79
 10  ω     18.00  53.00   1.00    1.00    --   36.95 -38.00  90.00   35
 11  ω     43.00 116.00   1.00    1.00    --  111.00 -50.00  60.00   73
 12  ω     68.00 109.00   1.00    1.00    --  111.00-111.00-150.00   41
 13  ω     43.00 138.00   1.00    1.00    --  111.00 -77.00-180.00   95
 14  ω     41.00 109.00   1.00    1.00    --  111.00-111.00   0.00   68
 15  ω     46.00 126.00   1.00    1.00    --  111.00 -38.00-120.00   80
 16  ω     60.00 100.00   1.00    1.00    --  111.00 -92.00 120.00   40
 17  ω     60.00 109.00   1.00    1.00    --  111.00-111.00  90.00   49
 18  ω     97.00 177.00   1.00    1.00    --  111.00  38.00  30.00   80
 19  ω     86.00 177.00   1.00    1.00    --  111.00  25.00  90.00   91
 20  ω     85.00 120.00   1.00    1.00    --  111.00 -25.00 150.00   35
 21  ω     84.00 109.00   1.00    1.00    --  111.00-111.00 -60.00   25
 22  ω     47.00  73.00   1.00    1.00    --  111.00-111.00 -60.00   26
 23  ω    119.00 177.00   1.00    1.00    --  111.00 111.00 150.00   58
 24  ω    103.00 178.00   1.00    1.00    --  111.00  77.00-180.00   75
 25  ω     42.00  83.00   1.00    1.00    --  111.00 -25.00 150.00   41
 26  ω    121.00 177.00   1.00    1.00    --  111.00  77.00-150.00   56
 27  ω     41.00 130.00   1.00    1.00    --  111.00 -25.00  60.00   89
;
_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      -0.0141779000
_diffrn_orient_matrix_UB_12      0.0007330000
_diffrn_orient_matrix_UB_13      0.0634548000
_diffrn_orient_matrix_UB_21      0.0429543000
_diffrn_orient_matrix_UB_22      -0.1166668000
_diffrn_orient_matrix_UB_23      0.0069577000
_diffrn_orient_matrix_UB_31      0.0627974000
_diffrn_orient_matrix_UB_32      0.0800988000
_diffrn_orient_matrix_UB_33      0.0095495000
_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         0.945
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                10151
_reflns_number_total             10173
_reflns_odcompleteness_completeness 99.91
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.383
_refine_diff_density_min         -1.774
_refine_diff_density_rms         0.158
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.258(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         10173
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.047
_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)+(0.0617P)²+6.6018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0802
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.742(8)
 0.258(8)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, {H9AA,H9AB,H9AC} of C9A, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  {H8BA,H8BB,H8BC} of C8B, {H18A,H18B,H18C} of C18A, {H13A,H13B,H13C} of C13A,
   {H14A,H14B,H14C} of C14A, {H9BA,H9BB,H9BC} of C9B, {H14D,H14E,H14F} of C14B,
  {H13D,H13E,H13F} of C13B, {H8AA,H8AB,H8AC} of C8A, {H4AA,H4AB,H4AC} of C4A,
  {H18D,H18E,H18F} of C18B, {H4BA,H4BB,H4BC} of C4B
3. Rigid bond restraints
 C15B, C16B, C17B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C15B \\sim C16B \\sim C17B: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 1.7A
Uanis(C8A) = Uanis(C7A)
Uanis(C8B) = Uanis(C7B)
5.a Ternary CH refined with riding coordinates:
 B1A(H1A), B1B(H1B)
5.b Secondary CH2 refined with riding coordinates:
 C01T(H01A,H01B)
5.c Aromatic/amide H refined with riding coordinates:
 C11B(H11B), C6B(H6B), C16B(H16B), C16A(H16A), C11A(H11A), C6A(H6A)
5.d Idealised Me refined as rotating group:
 C9A(H9AA,H9AB,H9AC), C13A(H13A,H13B,H13C), C14A(H14A,H14B,H14C), C9B(H9BA,
 H9BB,H9BC), C4B(H4BA,H4BB,H4BC), C14B(H14D,H14E,H14F), C13B(H13D,H13E,H13F),
 C4A(H4AA,H4AB,H4AC), C18B(H18D,H18E,H18F), C8A(H8AA,H8AB,H8AC), C18A(H18A,H18B,
 H18C), C8B(H8BA,H8BB,H8BC)
;
_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
Au1A Au 0.25943(2) 1.05549(3) 0.73345(2) 0.01680(9) Uani 1 1 d . . . . .
Au1B Au -0.04891(2) 0.57735(3) 0.76571(2) 0.01780(9) Uani 1 1 d . . . . .
Mo1A Mo 0.21504(3) 1.05190(5) 0.62287(2) 0.01288(13) Uani 1 1 d . . . . .
Mo1B Mo -0.00694(3) 0.58906(6) 0.87653(3) 0.01385(13) Uani 1 1 d . . . . .
Br1A Br 0.30967(5) 1.31461(8) 0.67177(4) 0.02243(18) Uani 1 1 d . . . . .
Br1B Br -0.11617(5) 0.82746(8) 0.82390(4) 0.02598(19) Uani 1 1 d . . . . .
Cl1B Cl -0.04885(13) 0.4688(2) 0.68359(9) 0.0318(5) Uani 1 1 d . . . . .
Cl1A Cl 0.26582(12) 0.9533(2) 0.81712(9) 0.0279(5) Uani 1 1 d . . . . .
Cl Cl 0.1666(2) 0.8296(5) 0.9670(4) 0.117(3) Uani 1 1 d . . . . .
O1A O 0.1701(3) 1.3055(6) 0.5713(3) 0.0262(13) Uani 1 1 d . . . . .
Cl1 Cl 0.2701(3) 0.6615(6) 0.9953(4) 0.123(3) Uani 1 1 d . . . . .
O2B O -0.1431(4) 0.5849(8) 0.9430(3) 0.0388(18) Uani 1 1 d . . . . .
O2A O 0.3530(4) 1.0614(7) 0.5574(3) 0.0346(17) Uani 1 1 d . . . . .
N3B N 0.0949(3) 0.5852(6) 0.8387(3) 0.0170(13) Uani 1 1 d . . . . .
N2A N 0.1165(4) 0.8902(7) 0.5550(3) 0.0221(15) Uani 1 1 d . . . . .
N4A N 0.0761(4) 0.9372(6) 0.6520(3) 0.0197(14) Uani 1 1 d . . . . .
N5A N 0.2256(3) 0.8544(6) 0.6398(3) 0.0165(13) Uani 1 1 d . . . . .
C10A C 0.0788(4) 1.1154(8) 0.6941(3) 0.0187(15) Uani 1 1 d . . . . .
C9A C 0.1034(5) 1.2362(8) 0.7142(4) 0.0284(19) Uani 1 1 d . . . . .
H9AA H 0.111202 1.289160 0.682721 0.034 Uiso 1 1 calc R U . . .
H9AB H 0.144495 1.225069 0.734582 0.034 Uiso 1 1 calc R U . . .
H9AC H 0.070304 1.272546 0.738346 0.034 Uiso 1 1 calc R U . . .
N2B N 0.0964(4) 0.4552(7) 0.9489(3) 0.0197(14) Uani 1 1 d . . . . .
N3A N 0.1159(3) 1.0386(6) 0.6630(3) 0.0164(13) Uani 1 1 d . . . . .
N4B N 0.1356(3) 0.4868(7) 0.8494(3) 0.0181(13) Uani 1 1 d . . . . .
C3B C -0.0933(5) 0.5817(9) 0.9193(4) 0.026(2) Uani 1 1 d . . . . .
N1A N 0.1636(3) 0.9824(6) 0.5464(3) 0.0171(13) Uani 1 1 d . . . . .
N6B N 0.0503(4) 0.3234(7) 0.8701(3) 0.0220(15) Uani 1 1 d . . . . .
O1B O 0.0130(4) 0.8596(7) 0.9200(4) 0.0421(18) Uani 1 1 d . . . . .
C10B C 0.1292(4) 0.6608(8) 0.8054(3) 0.0213(17) Uani 1 1 d . . . . .
N6A N 0.1691(4) 0.7819(7) 0.6367(3) 0.0215(14) Uani 1 1 d . . . . .
C13A C -0.0399(5) 0.8605(10) 0.6694(5) 0.032(2) Uani 1 1 d . . . . .
H13A H -0.078405 0.886928 0.690444 0.047 Uiso 1 1 calc R U . . .
H13B H -0.025334 0.781836 0.682926 0.047 Uiso 1 1 calc R U . . .
H13C H -0.051693 0.853995 0.630497 0.047 Uiso 1 1 calc R U . . .
C7B C 0.1266(6) 0.4393(11) 0.9989(5) 0.0402(19) Uani 1 1 d . . . . .
N1B N 0.0443(4) 0.5382(7) 0.9543(3) 0.0179(14) Uani 1 1 d . . . . .
C12B C 0.1941(4) 0.4992(8) 0.8222(4) 0.0210(16) Uani 1 1 d . . . . .
C2A C 0.1863(4) 1.2149(8) 0.5890(3) 0.0195(16) Uani 1 1 d . . . . .
C15A C 0.2781(5) 0.7803(8) 0.6516(4) 0.0239(17) Uani 1 1 d . . . . .
C12A C 0.0161(5) 0.9528(8) 0.6762(4) 0.0216(18) Uani 1 1 d . . . . .
C3A C 0.3016(5) 1.0536(8) 0.5798(4) 0.0233(19) Uani 1 1 d . . . . .
C14A C 0.3481(5) 0.8237(9) 0.6590(5) 0.037(2) Uani 1 1 d . . . . .
H14A H 0.365530 0.850939 0.623655 0.055 Uiso 1 1 calc R U . . .
H14B H 0.375308 0.757575 0.673007 0.055 Uiso 1 1 calc R U . . .
H14C H 0.348842 0.890520 0.685269 0.055 Uiso 1 1 calc R U . . .
C11B C 0.1920(4) 0.6084(9) 0.7933(4) 0.0254(18) Uani 1 1 d . . . . .
H11B H 0.225409 0.640861 0.770365 0.030 Uiso 1 1 calc R U . . .
C6B C 0.0938(5) 0.5106(12) 1.0374(4) 0.036(2) Uani 1 1 d . . . . .
H6B H 0.103309 0.516549 1.075475 0.043 Uiso 1 1 calc R U . . .
C17B C 0.0418(5) 0.2038(9) 0.8587(4) 0.030(2) Uani 1 1 d . U . . .
C9B C 0.1023(5) 0.7800(9) 0.7832(4) 0.033(2) Uani 1 1 d . . . . .
H9BA H 0.116730 0.846140 0.806900 0.050 Uiso 1 1 calc R U . . .
H9BB H 0.054107 0.776988 0.782604 0.050 Uiso 1 1 calc R U . . .
H9BC H 0.118774 0.793045 0.745853 0.050 Uiso 1 1 calc R U . . .
C1A C 0.2632(4) 1.1685(8) 0.6654(4) 0.0196(16) Uani 1 1 d . . . . .
N5B N -0.0078(3) 0.3873(7) 0.8614(3) 0.0178(13) Uani 1 1 d . . . . .
C16B C -0.0248(5) 0.1891(8) 0.8420(4) 0.031(2) Uani 1 1 d . U . . .
H16B H -0.045436 0.116399 0.830861 0.037 Uiso 1 1 calc R U . . .
C15B C -0.0541(5) 0.3044(8) 0.8452(4) 0.0233(17) Uani 1 1 d . U . . .
C2B C 0.0084(4) 0.7608(8) 0.9047(4) 0.0236(17) Uani 1 1 d . . . . .
C1B C -0.0611(4) 0.6917(8) 0.8311(4) 0.0213(17) Uani 1 1 d . . . . .
C16A C 0.2546(5) 0.6608(9) 0.6552(4) 0.030(2) Uani 1 1 d . . . . .
H16A H 0.280174 0.591239 0.662770 0.036 Uiso 1 1 calc R U . . .
B1A B 0.1026(5) 0.8350(9) 0.6133(4) 0.024(2) Uani 1 1 d . . . . .
H1A H 0.063208 0.758049 0.609652 0.029 Uiso 1 1 calc R U . . .
C11A C 0.0155(5) 1.0623(8) 0.7033(4) 0.0254(19) Uani 1 1 d . . . . .
H11A H -0.019855 1.095624 0.723756 0.030 Uiso 1 1 calc R U . . .
C4B C -0.0047(6) 0.6656(13) 1.0322(4) 0.042(3) Uani 1 1 d . . . . .
H4BA H -0.004662 0.659845 1.072394 0.063 Uiso 1 1 calc R U . . .
H4BB H -0.049074 0.649704 1.018344 0.063 Uiso 1 1 calc R U . . .
H4BC H 0.009065 0.746607 1.021222 0.063 Uiso 1 1 calc R U . . .
C14B C -0.1257(5) 0.3367(9) 0.8325(5) 0.033(2) Uani 1 1 d . . . . .
H14D H -0.147075 0.366642 0.865877 0.049 Uiso 1 1 calc R U . . .
H14E H -0.148949 0.264985 0.819367 0.049 Uiso 1 1 calc R U . . .
H14F H -0.126952 0.399164 0.804118 0.049 Uiso 1 1 calc R U . . .
C5A C 0.1654(5) 1.0061(8) 0.4908(4) 0.0238(18) Uani 1 1 d . . . . .
C6A C 0.1182(6) 0.9303(9) 0.4642(4) 0.032(2) Uani 1 1 d . . . . .
H6A H 0.108329 0.928762 0.426164 0.038 Uiso 1 1 calc R U . . .
C13B C 0.2483(5) 0.4033(10) 0.8248(4) 0.030(2) Uani 1 1 d . . . . .
H13D H 0.259171 0.386558 0.863271 0.044 Uiso 1 1 calc R U . . .
H13E H 0.287540 0.432771 0.805726 0.044 Uiso 1 1 calc R U . . .
H13F H 0.232784 0.329338 0.807145 0.044 Uiso 1 1 calc R U . . .
C17A C 0.1865(5) 0.6636(8) 0.6457(4) 0.0281(19) Uani 1 1 d . . . . .
B1B B 0.1127(5) 0.3911(9) 0.8924(4) 0.0196(18) Uani 1 1 d . . . . .
H1B H 0.155155 0.321243 0.899370 0.024 Uiso 1 1 calc R U . . .
C4A C 0.2113(6) 1.0981(9) 0.4651(4) 0.029(2) Uani 1 1 d . . . . .
H4AA H 0.192203 1.178643 0.468628 0.044 Uiso 1 1 calc R U . . .
H4AB H 0.217502 1.079069 0.426117 0.044 Uiso 1 1 calc R U . . .
H4AC H 0.253970 1.095803 0.483840 0.044 Uiso 1 1 calc R U . . .
C18B C 0.0955(7) 0.1083(11) 0.8642(6) 0.051(3) Uani 1 1 d . . . . .
H18D H 0.099136 0.083480 0.902661 0.076 Uiso 1 1 calc R U . . .
H18E H 0.137577 0.141686 0.851845 0.076 Uiso 1 1 calc R U . . .
H18F H 0.084130 0.038383 0.841536 0.076 Uiso 1 1 calc R U . . .
C8A C 0.0372(6) 0.7611(12) 0.4995(4) 0.042(2) Uani 1 1 d . . . . .
H8AA H 0.026702 0.749464 0.460560 0.064 Uiso 1 1 calc R U . . .
H8AB H -0.002632 0.785480 0.519272 0.064 Uiso 1 1 calc R U . . .
H8AC H 0.053844 0.685596 0.514914 0.064 Uiso 1 1 calc R U . . .
C7A C 0.0894(6) 0.8587(12) 0.5052(4) 0.042(2) Uani 1 1 d . . . . .
C5B C 0.0433(5) 0.5727(9) 1.0084(4) 0.026(2) Uani 1 1 d . . . . .
C18A C 0.1377(6) 0.5603(8) 0.6445(6) 0.040(3) Uani 1 1 d . . . . .
H18A H 0.129393 0.536647 0.606371 0.060 Uiso 1 1 calc R U . . .
H18B H 0.096333 0.585900 0.661601 0.060 Uiso 1 1 calc R U . . .
H18C H 0.155766 0.491706 0.664781 0.060 Uiso 1 1 calc R U . . .
C8B C 0.1846(5) 0.3554(12) 1.0070(4) 0.0402(19) Uani 1 1 d . . . . .
H8BA H 0.173417 0.275245 0.993090 0.060 Uiso 1 1 calc R U . . .
H8BB H 0.195054 0.350077 1.046241 0.060 Uiso 1 1 calc R U . . .
H8BC H 0.222793 0.386637 0.987060 0.060 Uiso 1 1 calc R U . . .
C01T C 0.2227(12) 0.7329(18) 0.9407(6) 0.086(6) Uani 1 1 d . . . . .
H01A H 0.252861 0.777070 0.915867 0.104 Uiso 1 1 calc R U . . .
H01B H 0.199919 0.670369 0.918833 0.104 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
Au1A Mo1A 2.7830(7) . ?
Au1A Cl1A 2.289(2) . ?
Au1A C1A 2.038(9) . ?
Au1B Mo1B 2.7763(7) . ?
Au1B Cl1B 2.288(2) . ?
Au1B C1B 2.010(9) . ?
Mo1A N5A 2.197(7) . ?
Mo1A N3A 2.199(7) . ?
Mo1A N1A 2.225(6) . ?
Mo1A C2A 2.032(9) . ?
Mo1A C3A 2.006(10) . ?
Mo1A C1A 1.887(9) . ?
Mo1B N3B 2.220(7) . ?
Mo1B C3B 2.001(11) . ?
Mo1B N1B 2.188(7) . ?
Mo1B N5B 2.226(7) . ?
Mo1B C2B 2.010(9) . ?
Mo1B C1B 1.893(9) . ?
Br1A C1A 1.846(9) . ?
Br1B C1B 1.849(9) . ?
Cl C01T 1.66(2) . ?
O1A C2A 1.120(11) . ?
Cl1 C01T 1.79(2) . ?
O2B C3B 1.143(13) . ?
O2A C3A 1.157(13) . ?
N3B N4B 1.367(10) . ?
N3B C10B 1.333(11) . ?
N2A N1A 1.389(9) . ?
N2A B1A 1.541(11) . ?
N2A C7A 1.349(12) . ?
N4A N3A 1.384(9) . ?
N4A C12A 1.339(12) . ?
N4A B1A 1.539(13) . ?
N5A N6A 1.375(10) . ?
N5A C15A 1.351(11) . ?
C10A C9A 1.483(11) . ?
C10A N3A 1.340(11) . ?
C10A C11A 1.404(12) . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
N2B C7B 1.348(13) . ?
N2B N1B 1.380(9) . ?
N2B B1B 1.551(12) . ?
N4B C12B 1.340(11) . ?
N4B B1B 1.532(11) . ?
N1A C5A 1.351(11) . ?
N6B C17B 1.341(12) . ?
N6B N5B 1.365(10) . ?
N6B B1B 1.540(12) . ?
O1B C2B 1.139(12) . ?
C10B C11B 1.405(13) . ?
C10B C9B 1.500(12) . ?
N6A B1A 1.549(12) . ?
N6A C17A 1.352(12) . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C13A C12A 1.511(12) . ?
C7B C6B 1.369(15) . ?
C7B C8B 1.485(14) . ?
N1B C5B 1.346(12) . ?
C12B C11B 1.376(13) . ?
C12B C13B 1.503(12) . ?
C15A C14A 1.482(13) . ?
C15A C16A 1.386(13) . ?
C12A C11A 1.355(13) . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C11B H11B 0.9300 . ?
C6B H6B 0.9300 . ?
C6B C5B 1.395(14) . ?
C17B C16B 1.394(16) . ?
C17B C18B 1.497(15) . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
N5B C15B 1.347(11) . ?
C16B H16B 0.9300 . ?
C16B C15B 1.387(13) . ?
C15B C14B 1.499(13) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.375(14) . ?
B1A H1A 1.1500 . ?
C11A H11A 0.9300 . ?
C4B H4BA 0.9600 . ?
C4B H4BB 0.9600 . ?
C4B H4BC 0.9600 . ?
C4B C5B 1.503(14) . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C5A C6A 1.402(13) . ?
C5A C4A 1.489(13) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.375(15) . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C17A C18A 1.486(12) . ?
B1B H1B 1.1500 . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C8A C7A 1.493(14) . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C01T H01A 0.9700 . ?
C01T H01B 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
Cl1A Au1A Mo1A 146.90(6) . . ?
C1A Au1A Mo1A 42.7(3) . . ?
C1A Au1A Cl1A 170.4(3) . . ?
Cl1B Au1B Mo1B 147.07(7) . . ?
C1B Au1B Mo1B 43.0(3) . . ?
C1B Au1B Cl1B 169.8(3) . . ?
N5A Mo1A Au1A 79.03(18) . . ?
N5A Mo1A N3A 86.6(3) . . ?
N5A Mo1A N1A 82.0(3) . . ?
N3A Mo1A Au1A 82.68(19) . . ?
N3A Mo1A N1A 85.5(3) . . ?
N1A Mo1A Au1A 158.19(18) . . ?
C2A Mo1A Au1A 117.0(2) . . ?
C2A Mo1A N5A 162.6(3) . . ?
C2A Mo1A N3A 88.7(3) . . ?
C2A Mo1A N1A 80.9(3) . . ?
C3A Mo1A Au1A 102.3(3) . . ?
C3A Mo1A N5A 91.2(3) . . ?
C3A Mo1A N3A 174.1(3) . . ?
C3A Mo1A N1A 88.8(3) . . ?
C3A Mo1A C2A 91.8(3) . . ?
C1A Mo1A Au1A 47.1(3) . . ?
C1A Mo1A N5A 120.7(3) . . ?
C1A Mo1A N3A 105.4(3) . . ?
C1A Mo1A N1A 154.7(3) . . ?
C1A Mo1A C2A 76.7(3) . . ?
C1A Mo1A C3A 80.4(3) . . ?
N3B Mo1B Au1B 83.46(19) . . ?
N3B Mo1B N5B 85.5(3) . . ?
C3B Mo1B Au1B 103.0(2) . . ?
C3B Mo1B N3B 172.5(3) . . ?
C3B Mo1B N1B 87.6(3) . . ?
C3B Mo1B N5B 92.1(3) . . ?
C3B Mo1B C2B 89.8(4) . . ?
N1B Mo1B Au1B 159.40(19) . . ?
N1B Mo1B N3B 85.1(3) . . ?
N1B Mo1B N5B 83.8(3) . . ?
N5B Mo1B Au1B 78.34(18) . . ?
C2B Mo1B Au1B 114.0(3) . . ?
C2B Mo1B N3B 90.9(3) . . ?
C2B Mo1B N1B 83.2(3) . . ?
C2B Mo1B N5B 166.7(3) . . ?
C1B Mo1B Au1B 46.4(3) . . ?
C1B Mo1B N3B 107.3(3) . . ?
C1B Mo1B C3B 80.0(4) . . ?
C1B Mo1B N1B 154.2(3) . . ?
C1B Mo1B N5B 119.0(3) . . ?
C1B Mo1B C2B 74.3(3) . . ?
N4B N3B Mo1B 118.7(5) . . ?
C10B N3B Mo1B 134.4(6) . . ?
C10B N3B N4B 106.9(7) . . ?
N1A N2A B1A 122.4(6) . . ?
C7A N2A N1A 108.9(7) . . ?
C7A N2A B1A 128.6(8) . . ?
N3A N4A B1A 119.7(7) . . ?
C12A N4A N3A 109.2(7) . . ?
C12A N4A B1A 131.0(7) . . ?
N6A N5A Mo1A 118.2(5) . . ?
C15A N5A Mo1A 134.1(6) . . ?
C15A N5A N6A 107.6(7) . . ?
N3A C10A C9A 123.4(7) . . ?
N3A C10A C11A 109.0(8) . . ?
C11A C10A C9A 127.7(8) . . ?
C10A C9A H9AA 109.5 . . ?
C10A C9A H9AB 109.5 . . ?
C10A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7B N2B N1B 109.7(8) . . ?
C7B N2B B1B 128.1(8) . . ?
N1B N2B B1B 122.1(7) . . ?
N4A N3A Mo1A 118.9(5) . . ?
C10A N3A Mo1A 134.1(6) . . ?
C10A N3A N4A 106.7(7) . . ?
N3B N4B B1B 118.8(6) . . ?
C12B N4B N3B 110.2(7) . . ?
C12B N4B B1B 130.7(7) . . ?
O2B C3B Mo1B 175.8(9) . . ?
N2A N1A Mo1A 115.8(5) . . ?
C5A N1A Mo1A 136.7(6) . . ?
C5A N1A N2A 107.5(6) . . ?
C17B N6B N5B 110.9(8) . . ?
C17B N6B B1B 129.5(8) . . ?
N5B N6B B1B 119.5(7) . . ?
N3B C10B C11B 109.2(8) . . ?
N3B C10B C9B 124.1(8) . . ?
C11B C10B C9B 126.7(8) . . ?
N5A N6A B1A 120.3(7) . . ?
C17A N6A N5A 109.2(7) . . ?
C17A N6A B1A 129.2(7) . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
N2B C7B C6B 107.9(9) . . ?
N2B C7B C8B 122.8(10) . . ?
C6B C7B C8B 129.2(10) . . ?
N2B N1B Mo1B 115.9(5) . . ?
C5B N1B Mo1B 137.4(6) . . ?
C5B N1B N2B 106.5(7) . . ?
N4B C12B C11B 107.8(7) . . ?
N4B C12B C13B 122.3(8) . . ?
C11B C12B C13B 129.9(8) . . ?
O1A C2A Mo1A 178.8(8) . . ?
N5A C15A C14A 124.3(8) . . ?
N5A C15A C16A 108.1(8) . . ?
C16A C15A C14A 127.6(8) . . ?
N4A C12A C13A 121.9(8) . . ?
N4A C12A C11A 109.0(8) . . ?
C11A C12A C13A 129.0(9) . . ?
O2A C3A Mo1A 175.1(8) . . ?
C15A C14A H14A 109.5 . . ?
C15A C14A H14B 109.5 . . ?
C15A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C10B C11B H11B 127.1 . . ?
C12B C11B C10B 105.9(7) . . ?
C12B C11B H11B 127.1 . . ?
C7B C6B H6B 126.7 . . ?
C7B C6B C5B 106.6(9) . . ?
C5B C6B H6B 126.7 . . ?
N6B C17B C16B 106.8(9) . . ?
N6B C17B C18B 124.6(10) . . ?
C16B C17B C18B 128.6(10) . . ?
C10B C9B H9BA 109.5 . . ?
C10B C9B H9BB 109.5 . . ?
C10B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
Mo1A C1A Au1A 90.2(4) . . ?
Br1A C1A Au1A 118.2(4) . . ?
Br1A C1A Mo1A 151.5(5) . . ?
N6B N5B Mo1B 118.1(5) . . ?
C15B N5B Mo1B 135.5(6) . . ?
C15B N5B N6B 106.4(7) . . ?
C17B C16B H16B 126.8 . . ?
C15B C16B C17B 106.3(8) . . ?
C15B C16B H16B 126.8 . . ?
N5B C15B C16B 109.5(8) . . ?
N5B C15B C14B 123.5(8) . . ?
C16B C15B C14B 127.0(8) . . ?
O1B C2B Mo1B 175.8(8) . . ?
Mo1B C1B Au1B 90.6(4) . . ?
Br1B C1B Au1B 119.6(4) . . ?
Br1B C1B Mo1B 149.6(5) . . ?
C15A C16A H16A 126.2 . . ?
C17A C16A C15A 107.6(8) . . ?
C17A C16A H16A 126.2 . . ?
N2A B1A N6A 108.5(8) . . ?
N2A B1A H1A 109.8 . . ?
N4A B1A N2A 108.8(7) . . ?
N4A B1A N6A 110.2(7) . . ?
N4A B1A H1A 109.8 . . ?
N6A B1A H1A 109.8 . . ?
C10A C11A H11A 126.9 . . ?
C12A C11A C10A 106.2(8) . . ?
C12A C11A H11A 126.9 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C5B C4B H4BA 109.5 . . ?
C5B C4B H4BB 109.5 . . ?
C5B C4B H4BC 109.5 . . ?
C15B C14B H14D 109.5 . . ?
C15B C14B H14E 109.5 . . ?
C15B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
N1A C5A C6A 108.3(8) . . ?
N1A C5A C4A 123.4(8) . . ?
C6A C5A C4A 128.3(8) . . ?
C5A C6A H6A 126.5 . . ?
C7A C6A C5A 107.0(9) . . ?
C7A C6A H6A 126.5 . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
N6A C17A C16A 107.5(8) . . ?
N6A C17A C18A 123.4(10) . . ?
C16A C17A C18A 129.1(10) . . ?
N2B B1B H1B 109.1 . . ?
N4B B1B N2B 109.8(7) . . ?
N4B B1B N6B 109.5(7) . . ?
N4B B1B H1B 109.1 . . ?
N6B B1B N2B 110.3(7) . . ?
N6B B1B H1B 109.1 . . ?
C5A C4A H4AA 109.5 . . ?
C5A C4A H4AB 109.5 . . ?
C5A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
N2A C7A C6A 108.3(9) . . ?
N2A C7A C8A 122.7(10) . . ?
C6A C7A C8A 129.0(9) . . ?
N1B C5B C6B 109.3(8) . . ?
N1B C5B C4B 124.1(9) . . ?
C6B C5B C4B 126.6(9) . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
Cl C01T Cl1 110.8(9) . . ?
Cl C01T H01A 109.5 . . ?
Cl C01T H01B 109.5 . . ?
Cl1 C01T H01A 109.5 . . ?
Cl1 C01T H01B 109.5 . . ?
H01A C01T H01B 108.1 . . ?

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
Au1A Mo1A C1A Br1A 175.0(11) . . . . ?
Au1B Mo1B C1B Br1B 174.6(12) . . . . ?
Mo1A N5A N6A B1A 9.0(9) . . . . ?
Mo1A N5A N6A C17A 177.1(6) . . . . ?
Mo1A N5A C15A C14A 3.1(14) . . . . ?
Mo1A N5A C15A C16A -176.8(6) . . . . ?
Mo1A N1A C5A C6A -178.8(7) . . . . ?
Mo1A N1A C5A C4A 1.6(15) . . . . ?
Mo1B N3B N4B C12B 178.7(5) . . . . ?
Mo1B N3B N4B B1B -7.1(9) . . . . ?
Mo1B N3B C10B C11B -178.3(6) . . . . ?
Mo1B N3B C10B C9B -0.7(13) . . . . ?
Mo1B N1B C5B C6B -174.6(8) . . . . ?
Mo1B N1B C5B C4B 4.3(17) . . . . ?
Mo1B N5B C15B C16B 178.9(6) . . . . ?
Mo1B N5B C15B C14B -0.5(13) . . . . ?
N3B Mo1B C1B Au1B 62.5(3) . . . . ?
N3B Mo1B C1B Br1B -122.9(9) . . . . ?
N3B N4B C12B C11B 0.4(10) . . . . ?
N3B N4B C12B C13B -178.3(8) . . . . ?
N3B N4B B1B N2B -54.8(9) . . . . ?
N3B N4B B1B N6B 66.5(9) . . . . ?
N3B C10B C11B C12B -1.6(10) . . . . ?
N2A N1A C5A C6A 1.1(11) . . . . ?
N2A N1A C5A C4A -178.5(9) . . . . ?
N4A C12A C11A C10A 0.5(11) . . . . ?
N5A Mo1A C1A Au1A -31.3(4) . . . . ?
N5A Mo1A C1A Br1A 143.7(9) . . . . ?
N5A N6A B1A N2A 53.9(10) . . . . ?
N5A N6A B1A N4A -65.1(9) . . . . ?
N5A N6A C17A C16A 0.7(10) . . . . ?
N5A N6A C17A C18A -179.1(9) . . . . ?
N5A C15A C16A C17A -0.4(11) . . . . ?
C9A C10A N3A Mo1A -6.5(13) . . . . ?
C9A C10A N3A N4A -179.3(8) . . . . ?
C9A C10A C11A C12A 179.1(9) . . . . ?
N2B C7B C6B C5B -1.3(14) . . . . ?
N2B N1B C5B C6B -0.8(11) . . . . ?
N2B N1B C5B C4B 178.1(10) . . . . ?
N3A Mo1A C1A Au1A 64.1(3) . . . . ?
N3A Mo1A C1A Br1A -120.9(9) . . . . ?
N3A N4A C12A C13A 176.9(8) . . . . ?
N3A N4A C12A C11A -0.3(10) . . . . ?
N3A N4A B1A N2A -60.8(10) . . . . ?
N3A N4A B1A N6A 58.0(10) . . . . ?
N3A C10A C11A C12A -0.6(10) . . . . ?
N4B N3B C10B C11B 1.8(9) . . . . ?
N4B N3B C10B C9B 179.4(8) . . . . ?
N4B C12B C11B C10B 0.7(10) . . . . ?
C3B Mo1B C1B Au1B -118.9(4) . . . . ?
C3B Mo1B C1B Br1B 55.6(9) . . . . ?
N1A Mo1A C1A Au1A 177.2(5) . . . . ?
N1A Mo1A C1A Br1A -7.8(15) . . . . ?
N1A N2A B1A N4A 62.0(11) . . . . ?
N1A N2A B1A N6A -57.9(11) . . . . ?
N1A N2A C7A C6A -0.4(14) . . . . ?
N1A N2A C7A C8A 179.5(12) . . . . ?
N1A C5A C6A C7A -1.4(13) . . . . ?
N6B C17B C16B C15B -1.0(10) . . . . ?
N6B N5B C15B C16B -1.8(9) . . . . ?
N6B N5B C15B C14B 178.7(8) . . . . ?
C10B N3B N4B C12B -1.4(9) . . . . ?
C10B N3B N4B B1B 172.8(7) . . . . ?
N6A N5A C15A C14A -179.3(9) . . . . ?
N6A N5A C15A C16A 0.8(10) . . . . ?
C13A C12A C11A C10A -176.3(9) . . . . ?
C7B N2B N1B Mo1B 175.3(7) . . . . ?
C7B N2B N1B C5B 0.0(11) . . . . ?
C7B N2B B1B N4B -117.2(11) . . . . ?
C7B N2B B1B N6B 122.0(11) . . . . ?
C7B C6B C5B N1B 1.3(14) . . . . ?
C7B C6B C5B C4B -177.6(12) . . . . ?
N1B Mo1B C1B Au1B 178.5(5) . . . . ?
N1B Mo1B C1B Br1B -6.9(15) . . . . ?
N1B N2B C7B C6B 0.8(13) . . . . ?
N1B N2B C7B C8B 180.0(11) . . . . ?
N1B N2B B1B N4B 64.8(10) . . . . ?
N1B N2B B1B N6B -55.9(10) . . . . ?
C12B N4B B1B N2B 118.1(9) . . . . ?
C12B N4B B1B N6B -120.6(9) . . . . ?
C2A Mo1A C1A Au1A 149.0(3) . . . . ?
C2A Mo1A C1A Br1A -36.0(9) . . . . ?
C15A N5A N6A B1A -169.0(7) . . . . ?
C15A N5A N6A C17A -0.9(9) . . . . ?
C15A C16A C17A N6A -0.2(11) . . . . ?
C15A C16A C17A C18A 179.6(10) . . . . ?
C12A N4A N3A Mo1A -174.3(5) . . . . ?
C12A N4A N3A C10A -0.1(9) . . . . ?
C12A N4A B1A N2A 113.9(10) . . . . ?
C12A N4A B1A N6A -127.3(9) . . . . ?
C3A Mo1A C1A Au1A -116.9(4) . . . . ?
C3A Mo1A C1A Br1A 58.1(9) . . . . ?
C14A C15A C16A C17A 179.7(10) . . . . ?
C17B N6B N5B Mo1B -179.4(6) . . . . ?
C17B N6B N5B C15B 1.2(9) . . . . ?
C17B N6B B1B N2B -120.3(9) . . . . ?
C17B N6B B1B N4B 118.7(9) . . . . ?
C17B C16B C15B N5B 1.8(10) . . . . ?
C17B C16B C15B C14B -178.8(9) . . . . ?
C9B C10B C11B C12B -179.1(9) . . . . ?
N5B Mo1B C1B Au1B -32.1(4) . . . . ?
N5B Mo1B C1B Br1B 142.5(8) . . . . ?
N5B N6B C17B C16B -0.1(10) . . . . ?
N5B N6B C17B C18B -179.6(9) . . . . ?
N5B N6B B1B N2B 56.9(9) . . . . ?
N5B N6B B1B N4B -64.0(9) . . . . ?
C2B Mo1B C1B Au1B 148.4(4) . . . . ?
C2B Mo1B C1B Br1B -37.0(9) . . . . ?
B1A N2A N1A Mo1A -2.6(11) . . . . ?
B1A N2A N1A C5A 177.5(8) . . . . ?
B1A N2A C7A C6A -178.2(10) . . . . ?
B1A N2A C7A C8A 2(2) . . . . ?
B1A N4A N3A Mo1A 1.5(9) . . . . ?
B1A N4A N3A C10A 175.6(7) . . . . ?
B1A N4A C12A C13A 1.8(14) . . . . ?
B1A N4A C12A C11A -175.3(8) . . . . ?
B1A N6A C17A C16A 167.4(9) . . . . ?
B1A N6A C17A C18A -12.4(15) . . . . ?
C11A C10A N3A Mo1A 173.3(6) . . . . ?
C11A C10A N3A N4A 0.5(9) . . . . ?
C5A C6A C7A N2A 1.1(15) . . . . ?
C5A C6A C7A C8A -178.8(13) . . . . ?
C13B C12B C11B C10B 179.3(9) . . . . ?
C17A N6A B1A N2A -111.5(9) . . . . ?
C17A N6A B1A N4A 129.5(9) . . . . ?
B1B N2B C7B C6B -177.3(9) . . . . ?
B1B N2B C7B C8B 1.8(19) . . . . ?
B1B N2B N1B Mo1B -6.4(10) . . . . ?
B1B N2B N1B C5B 178.3(8) . . . . ?
B1B N4B C12B C11B -172.9(8) . . . . ?
B1B N4B C12B C13B 8.4(14) . . . . ?
B1B N6B C17B C16B 177.3(8) . . . . ?
B1B N6B C17B C18B -2.2(16) . . . . ?
B1B N6B N5B Mo1B 2.9(9) . . . . ?
B1B N6B N5B C15B -176.5(7) . . . . ?
C4A C5A C6A C7A 178.2(11) . . . . ?
C18B C17B C16B C15B 178.5(10) . . . . ?
C7A N2A N1A Mo1A 179.5(8) . . . . ?
C7A N2A N1A C5A -0.5(11) . . . . ?
C7A N2A B1A N4A -120.5(12) . . . . ?
C7A N2A B1A N6A 119.6(12) . . . . ?
C8B C7B C6B C5B 179.6(13) . . . . ?


_ins_header                      
;
TITL LB051(2)_faces in Pca2(1) 
REM Pca2(1) (#29, found as Pbc2(1) in ba-c setting)
CELL 1.54184  19.912119  10.885407  23.861513  90.0000  90.0000  90.0000
ZERR    4.00   0.000102   0.000052   0.000117   0.0000   0.0000   0.0000
LATT -1
SYMM -x,-y, z+1/2 
SYMM  x+1/2,-y, z 
SYMM -x+1/2, y, z+1/2 
SFAC C H B N O Cl Br Mo Au
UNIT 148.00 184.00 8.00 48.00 16.00 16.00 8.00 8.00 8.00
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 1.375
_oxdiff_exptl_absorpt_empirical_full_min 0.679
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.742(8)
2 0.258(8)



_publcif_funding_html            
;
;
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_en002_faces
_database_code_depnum_ccdc_archive 'CCDC 2173042'
loop_
_audit_author_name
_audit_author_address
'Liam K. Burt'
;Australian National University (ANU)
Australia
;

_audit_update_record             
;
2022-05-15 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_publcif_datablock.id            {5fb79d76-a625-41f0-8d38-e28c7c2a664d}
# publcif _publ_body_element loop end
_audit_creation_date             2020-10-27
_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         'C54 H52 B Cl N6 O2 P2 Pt W'
_chemical_formula_sum            'C54 H52 B Cl N6 O2 P2 Pt W'
_chemical_formula_weight         1304.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         C54H52BClN6O2P2PtW
_chemical_oxdiff_usercomment     'Picked from flask of material, carbido?'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   9.56140(10)
_cell_length_b                   22.6311(2)
_cell_length_c                   23.3107(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.4300(10)
_cell_angle_gamma                90
_cell_volume                     4989.59(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17095
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.5690
_cell_measurement_theta_min      3.8270
_shelx_estimated_absorpt_T_max   0.624
_shelx_estimated_absorpt_T_min   0.410
_exptl_absorpt_coefficient_mu    10.845
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2552
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -2 6 0.0339
-1 -4 -14 0.0184
-1 3 15 0.0314
6 2 -6 0.0326
0 14 -5 0.0094
0 -15 1 0.0295

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.061
_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
-5.9438 -2.0540 5.8929 0.0583 -0.7510 -0.6577
-0.8989 -3.9012 -13.9409 0.0502 -0.6052 0.7945
-0.8269 3.0944 14.7830 -0.0308 0.3583 -0.9331
5.8924 1.9039 -6.3886 -0.0562 0.7264 0.6849
0.4483 13.9589 -4.6982 0.9415 0.2804 0.1872
0.3175 -14.6251 1.0855 -0.9561 -0.2841 0.0715

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35306
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.965
_diffrn_reflns_theta_min         3.834
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -20.00   1.00    5.91    --  -37.19 -57.00-120.00   84
  2  ω     27.00  91.00   1.00    5.91    --   37.19-125.00  30.00   64
  3  ω    -30.00  54.00   1.00    5.91    --   37.19 -57.00-180.00   84
  4  ω      6.00  76.00   1.00    5.91    --   37.19 -99.00 120.00   70
  5  ω     18.00 106.00   1.00    5.91    --   37.19  38.00 120.00   88
  6  ω    103.00 178.00   1.00   23.64    --  111.00  77.00  60.00   75
  7  ω    103.00 178.00   1.00   23.64    --  111.00  77.00 -90.00   75
  8  ω    103.00 178.00   1.00   23.64    --  111.00  77.00   0.00   75
  9  ω     43.00 128.00   1.00   23.64    --  111.00 -50.00  30.00   85
 10  ω     43.00 128.00   1.00   23.64    --  111.00 -50.00 -60.00   85
 11  ω     42.00 106.00   1.00   23.64    --  111.00 -92.00 -30.00   64
 12  ω     41.00 109.00   1.00   23.64    --  111.00-111.00  60.00   68
 13  ω    103.00 178.00   1.00   23.64    --  111.00  77.00  30.00   75
 14  ω   -104.00 -20.00   1.00    5.91    --  -37.19 -57.00  60.00   84
 15  ω   -104.00 -20.00   1.00    5.91    --  -37.19 -57.00 -30.00   84
 16  ω   -105.00 -57.00   1.00    5.91    --  -37.19-155.00-177.00   48
 17  ω    -30.00  54.00   1.00    5.91    --   37.19 -57.00  30.00   84
 18  ω     19.00 106.00   1.00    5.91    --   37.19  39.00-158.00   87
 19  ω     94.00 178.00   1.00   23.64    --  111.00  50.00 -30.00   84
 20  ω     65.00 178.00   1.00   23.64    --  111.00  12.00-180.00  113
 21  ω     86.00 113.00   1.00   23.64    --  111.00  25.00-120.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0494375000
_diffrn_orient_matrix_UB_12      0.0629647000
_diffrn_orient_matrix_UB_13      -0.0180306000
_diffrn_orient_matrix_UB_21      0.1448210000
_diffrn_orient_matrix_UB_22      0.0245862000
_diffrn_orient_matrix_UB_23      0.0271925000
_diffrn_orient_matrix_UB_31      0.0555821000
_diffrn_orient_matrix_UB_32      -0.0080096000
_diffrn_orient_matrix_UB_33      -0.0583337000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_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                8797
_reflns_number_total             9939
_reflns_odcompleteness_completeness 99.53
_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         1.036
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         9939
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0495P)²+8.5100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0855
_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 Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C16(H16), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C41(H41), C42(H42), C43(H43),
  C44(H44), C45(H45), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55),
 C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C71(H71), C72(H72), C73(H73),
  C74(H74), C75(H75)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C)
;
_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 0.74417(2) 0.80460(2) 0.67320(2) 0.01473(6) Uani 1 1 d . . . . .
W1 W 0.89868(2) 0.67225(2) 0.60703(2) 0.01445(6) Uani 1 1 d . . . . .
P1 P 0.65377(11) 0.75183(5) 0.74491(5) 0.0176(2) Uani 1 1 d . . . . .
P2 P 0.75545(11) 0.87008(4) 0.59725(4) 0.0153(2) Uani 1 1 d . . . . .
O1 O 0.7659(4) 0.70815(15) 0.48122(14) 0.0295(8) Uani 1 1 d . . . . .
O2 O 1.1522(4) 0.76064(16) 0.61295(17) 0.0354(9) Uani 1 1 d . . . . .
N1 N 1.0326(4) 0.60354(15) 0.56580(16) 0.0191(7) Uani 1 1 d . . . . .
N2 N 1.0396(4) 0.54643(15) 0.58603(16) 0.0180(7) Uani 1 1 d . . . . .
N3 N 0.7485(4) 0.59644(16) 0.59851(16) 0.0197(7) Uani 1 1 d . . . . .
N4 N 0.7936(4) 0.54012(15) 0.61261(16) 0.0189(7) Uani 1 1 d . . . . .
N5 N 0.9985(4) 0.62496(15) 0.68654(15) 0.0177(7) Uani 1 1 d . . . . .
N6 N 1.0005(4) 0.56432(15) 0.68848(16) 0.0191(7) Uani 1 1 d . . . . .
C1 C 0.8060(4) 0.73352(19) 0.63738(18) 0.0208(9) Uani 1 1 d . . . . .
C2 C 0.8152(5) 0.69819(18) 0.5278(2) 0.0201(9) Uani 1 1 d . . . . .
C3 C 1.0579(5) 0.7283(2) 0.61060(19) 0.0257(10) Uani 1 1 d . . . . .
C4 C 1.1373(5) 0.6631(2) 0.4930(2) 0.0287(10) Uani 1 1 d . . . . .
H4A H 1.045934 0.678417 0.477508 0.043 Uiso 1 1 calc GR . . . .
H4B H 1.189500 0.654537 0.461807 0.043 Uiso 1 1 calc GR . . . .
H4C H 1.187715 0.691944 0.518298 0.043 Uiso 1 1 calc GR . . . .
C5 C 1.1199(5) 0.6074(2) 0.5266(2) 0.0227(9) Uani 1 1 d . . . . .
C6 C 1.1850(5) 0.5529(2) 0.5217(2) 0.0245(9) Uani 1 1 d . . . . .
H6 H 1.250812 0.543681 0.497403 0.029 Uiso 1 1 calc R . . . .
C7 C 1.1328(4) 0.51525(19) 0.56001(19) 0.0198(8) Uani 1 1 d . . . . .
C8 C 1.1680(5) 0.4519(2) 0.5724(2) 0.0301(11) Uani 1 1 d . . . . .
H8A H 1.222296 0.448383 0.610267 0.045 Uiso 1 1 calc GR . . . .
H8B H 1.221984 0.436956 0.543919 0.045 Uiso 1 1 calc GR . . . .
H8C H 1.082208 0.429500 0.570925 0.045 Uiso 1 1 calc GR . . . .
C9 C 0.5224(5) 0.6461(2) 0.5589(2) 0.0328(11) Uani 1 1 d . . . . .
H9A H 0.558090 0.679730 0.581607 0.049 Uiso 1 1 calc GR . . . .
H9B H 0.426373 0.638768 0.564462 0.049 Uiso 1 1 calc GR . . . .
H9C H 0.525769 0.653886 0.518661 0.049 Uiso 1 1 calc GR . . . .
C10 C 0.6111(5) 0.5931(2) 0.5777(2) 0.0238(9) Uani 1 1 d . . . . .
C11 C 0.5673(5) 0.5346(2) 0.5786(2) 0.0266(10) Uani 1 1 d . . . . .
H11 H 0.476919 0.520172 0.566229 0.032 Uiso 1 1 calc R . . . .
C12 C 0.6849(5) 0.5022(2) 0.60164(19) 0.0238(9) Uani 1 1 d . . . . .
C13 C 0.6943(6) 0.4379(2) 0.6163(2) 0.0314(11) Uani 1 1 d . . . . .
H13A H 0.779790 0.421910 0.605532 0.047 Uiso 1 1 calc GR . . . .
H13B H 0.614357 0.417634 0.595521 0.047 Uiso 1 1 calc GR . . . .
H13C H 0.694995 0.432920 0.657220 0.047 Uiso 1 1 calc GR . . . .
C14 C 1.0851(5) 0.7074(2) 0.7526(2) 0.0236(9) Uani 1 1 d . . . . .
H14A H 1.167986 0.720804 0.737611 0.035 Uiso 1 1 calc GR . . . .
H14B H 1.098149 0.712687 0.793891 0.035 Uiso 1 1 calc GR . . . .
H14C H 1.004727 0.729930 0.735305 0.035 Uiso 1 1 calc GR . . . .
C15 C 1.0612(5) 0.6436(2) 0.73850(19) 0.0209(9) Uani 1 1 d . . . . .
C16 C 1.1034(5) 0.5951(2) 0.7737(2) 0.0265(10) Uani 1 1 d . . . . .
H16 H 1.149073 0.595864 0.811800 0.032 Uiso 1 1 calc R . . . .
C17 C 1.0637(5) 0.5460(2) 0.7409(2) 0.0221(9) Uani 1 1 d . . . . .
C18 C 1.0858(6) 0.4821(2) 0.7554(2) 0.0336(12) Uani 1 1 d . . . . .
H18A H 0.997447 0.461459 0.746899 0.050 Uiso 1 1 calc GR . . . .
H18B H 1.121695 0.478057 0.795864 0.050 Uiso 1 1 calc GR . . . .
H18C H 1.152431 0.465668 0.732731 0.050 Uiso 1 1 calc GR . . . .
C20 C 0.7657(5) 0.7470(2) 0.81506(19) 0.0226(9) Uani 1 1 d . . . . .
C21 C 0.7462(5) 0.7032(2) 0.8553(2) 0.0316(11) Uani 1 1 d . . . . .
H21 H 0.677371 0.674393 0.845832 0.038 Uiso 1 1 calc R . . . .
C22 C 0.8290(6) 0.7026(3) 0.9094(2) 0.0375(13) Uani 1 1 d . . . . .
H22 H 0.817060 0.672743 0.935760 0.045 Uiso 1 1 calc R . . . .
C23 C 0.9295(6) 0.7463(3) 0.9244(2) 0.0360(12) Uani 1 1 d . . . . .
H23 H 0.982761 0.746525 0.961121 0.043 Uiso 1 1 calc R . . . .
C24 C 0.9503(6) 0.7894(2) 0.8845(2) 0.0346(12) Uani 1 1 d . . . . .
H24 H 1.019027 0.818271 0.894037 0.042 Uiso 1 1 calc R . . . .
C25 C 0.8687(5) 0.7897(2) 0.8303(2) 0.0260(10) Uani 1 1 d . . . . .
H25 H 0.883166 0.818895 0.803726 0.031 Uiso 1 1 calc R . . . .
C30 C 0.5934(5) 0.67589(19) 0.7294(2) 0.0227(9) Uani 1 1 d . . . . .
C31 C 0.6873(6) 0.6291(2) 0.7392(2) 0.0326(11) Uani 1 1 d . . . . .
H31 H 0.782289 0.636162 0.752612 0.039 Uiso 1 1 calc R . . . .
C32 C 0.6389(7) 0.5718(2) 0.7287(3) 0.0422(15) Uani 1 1 d . . . . .
H32 H 0.701244 0.540276 0.736756 0.051 Uiso 1 1 calc R . . . .
C33 C 0.4993(8) 0.5609(3) 0.7066(3) 0.0516(18) Uani 1 1 d . . . . .
H33 H 0.468034 0.522270 0.699560 0.062 Uiso 1 1 calc R . . . .
C34 C 0.4063(7) 0.6076(3) 0.6948(3) 0.0484(16) Uani 1 1 d . . . . .
H34 H 0.312688 0.600375 0.679154 0.058 Uiso 1 1 calc R . . . .
C35 C 0.4517(6) 0.6652(2) 0.7064(3) 0.0367(12) Uani 1 1 d . . . . .
H35 H 0.388680 0.696494 0.698855 0.044 Uiso 1 1 calc R . . . .
C40 C 0.4951(5) 0.78973(19) 0.76156(19) 0.0186(8) Uani 1 1 d . . . . .
C41 C 0.4005(5) 0.8134(2) 0.7157(2) 0.0228(9) Uani 1 1 d . . . . .
H41 H 0.420958 0.811033 0.677977 0.027 Uiso 1 1 calc R . . . .
C42 C 0.2769(5) 0.8402(2) 0.7263(2) 0.0273(10) Uani 1 1 d . . . . .
H42 H 0.214192 0.855671 0.695745 0.033 Uiso 1 1 calc R . . . .
C43 C 0.2464(5) 0.8439(2) 0.7829(2) 0.0292(10) Uani 1 1 d . . . . .
H43 H 0.162873 0.861620 0.790005 0.035 Uiso 1 1 calc R . . . .
C44 C 0.3396(5) 0.8215(2) 0.8282(2) 0.0283(10) Uani 1 1 d . . . . .
H44 H 0.319025 0.824523 0.865875 0.034 Uiso 1 1 calc R . . . .
C45 C 0.4652(5) 0.7942(2) 0.8181(2) 0.0239(9) Uani 1 1 d . . . . .
H45 H 0.528015 0.779096 0.848880 0.029 Uiso 1 1 calc R . . . .
C50 C 0.8734(4) 0.93444(19) 0.60978(19) 0.0189(8) Uani 1 1 d . . . . .
C51 C 0.9665(5) 0.9393(2) 0.6610(2) 0.0259(10) Uani 1 1 d . . . . .
H51 H 0.971298 0.909891 0.689111 0.031 Uiso 1 1 calc R . . . .
C52 C 1.0521(6) 0.9886(3) 0.6695(2) 0.0373(12) Uani 1 1 d . . . . .
H52 H 1.115376 0.992255 0.703670 0.045 Uiso 1 1 calc R . . . .
C53 C 1.0455(6) 1.0327(3) 0.6282(3) 0.0422(14) Uani 1 1 d . . . . .
H53 H 1.102309 1.066040 0.634881 0.051 Uiso 1 1 calc R . . . .
C54 C 0.9530(6) 1.0267(2) 0.5766(3) 0.0402(13) Uani 1 1 d . . . . .
H54 H 0.948758 1.055725 0.548163 0.048 Uiso 1 1 calc R . . . .
C55 C 0.8678(6) 0.9775(2) 0.5678(2) 0.0312(11) Uani 1 1 d . . . . .
H55 H 0.806128 0.973356 0.533272 0.037 Uiso 1 1 calc R . . . .
C60 C 0.5741(4) 0.8978(2) 0.58350(18) 0.0195(8) Uani 1 1 d . . . . .
C61 C 0.5378(5) 0.9571(2) 0.5878(2) 0.0308(11) Uani 1 1 d . . . . .
H61 H 0.607936 0.985462 0.596944 0.037 Uiso 1 1 calc R . . . .
C62 C 0.3957(6) 0.9737(3) 0.5785(3) 0.0420(14) Uani 1 1 d . . . . .
H62 H 0.371142 1.013300 0.581243 0.050 Uiso 1 1 calc R . . . .
C63 C 0.2916(6) 0.9317(3) 0.5652(2) 0.0417(14) Uani 1 1 d . . . . .
H63 H 0.197092 0.943019 0.559032 0.050 Uiso 1 1 calc R . . . .
C64 C 0.3273(5) 0.8728(3) 0.5610(2) 0.0358(12) Uani 1 1 d . . . . .
H64 H 0.256825 0.844647 0.551898 0.043 Uiso 1 1 calc R . . . .
C65 C 0.4673(5) 0.8559(2) 0.5703(2) 0.0282(10) Uani 1 1 d . . . . .
H65 H 0.490709 0.816176 0.567658 0.034 Uiso 1 1 calc R . . . .
C70 C 0.7913(5) 0.84928(18) 0.52512(18) 0.0181(8) Uani 1 1 d . . . . .
C71 C 0.6909(5) 0.8513(2) 0.4757(2) 0.0259(10) Uani 1 1 d . . . . .
H71 H 0.598363 0.861993 0.478688 0.031 Uiso 1 1 calc R . . . .
C72 C 0.7279(6) 0.8374(2) 0.4220(2) 0.0321(11) Uani 1 1 d . . . . .
H72 H 0.659630 0.838658 0.389211 0.039 Uiso 1 1 calc R . . . .
C73 C 0.8640(7) 0.8217(2) 0.4167(2) 0.0363(13) Uani 1 1 d . . . . .
H73 H 0.887660 0.812090 0.380504 0.044 Uiso 1 1 calc R . . . .
C74 C 0.9663(6) 0.8202(2) 0.4655(2) 0.0315(11) Uani 1 1 d . . . . .
H74 H 1.059022 0.810415 0.461857 0.038 Uiso 1 1 calc R . . . .
C75 C 0.9307(5) 0.8334(2) 0.5200(2) 0.0259(10) Uani 1 1 d . . . . .
H75 H 0.999054 0.831718 0.552711 0.031 Uiso 1 1 calc R . . . .
B1 B 0.9514(5) 0.5279(2) 0.6337(2) 0.0190(9) Uani 1 1 d . . . . .
H1 H 0.965(5) 0.480(2) 0.642(2) 0.015(12) Uiso 1 1 d . . . . .
Cl1 Cl 0.70976(12) 0.89279(4) 0.72757(5) 0.0248(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P1 2.3219(10) . ?
Pt1 P2 2.3234(10) . ?
Pt1 C1 1.944(5) . ?
Pt1 Cl1 2.4125(10) . ?
W1 N1 2.311(4) . ?
W1 N3 2.227(3) . ?
W1 N5 2.230(3) . ?
W1 C1 1.842(5) . ?
W1 C2 1.991(5) . ?
W1 C3 1.974(5) . ?
P1 C20 1.822(4) . ?
P1 C30 1.832(4) . ?
P1 C40 1.833(4) . ?
P2 C50 1.839(4) . ?
P2 C60 1.828(4) . ?
P2 C70 1.826(4) . ?
O1 C2 1.140(6) . ?
O2 C3 1.156(6) . ?
N1 N2 1.374(5) . ?
N1 C5 1.329(6) . ?
N2 C7 1.349(6) . ?
N2 B1 1.549(6) . ?
N3 N4 1.370(5) . ?
N3 C10 1.335(6) . ?
N4 C12 1.344(6) . ?
N4 B1 1.542(6) . ?
N5 N6 1.373(5) . ?
N5 C15 1.338(6) . ?
N6 C17 1.346(6) . ?
N6 B1 1.534(6) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.505(6) . ?
C5 C6 1.395(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(7) . ?
C7 C8 1.492(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C10 1.497(6) . ?
C10 C11 1.389(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(7) . ?
C12 C13 1.494(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C15 1.493(6) . ?
C15 C16 1.394(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.371(6) . ?
C17 C18 1.493(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 C21 1.397(7) . ?
C20 C25 1.388(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.387(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(7) . ?
C25 H25 0.9300 . ?
C30 C31 1.385(7) . ?
C30 C35 1.403(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.388(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.381(10) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.388(8) . ?
C35 H35 0.9300 . ?
C40 C41 1.401(6) . ?
C40 C45 1.393(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.382(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.395(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.375(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.402(7) . ?
C45 H45 0.9300 . ?
C50 C51 1.385(6) . ?
C50 C55 1.377(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.382(7) . ?
C52 H52 0.9300 . ?
C52 C53 1.380(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.393(8) . ?
C54 H54 0.9300 . ?
C54 C55 1.376(7) . ?
C55 H55 0.9300 . ?
C60 C61 1.393(6) . ?
C60 C65 1.395(7) . ?
C61 H61 0.9300 . ?
C61 C62 1.396(7) . ?
C62 H62 0.9300 . ?
C62 C63 1.378(9) . ?
C63 H63 0.9300 . ?
C63 C64 1.383(9) . ?
C64 H64 0.9300 . ?
C64 C65 1.379(7) . ?
C65 H65 0.9300 . ?
C70 C71 1.387(6) . ?
C70 C75 1.402(6) . ?
C71 H71 0.9300 . ?
C71 C72 1.387(7) . ?
C72 H72 0.9300 . ?
C72 C73 1.372(8) . ?
C73 H73 0.9300 . ?
C73 C74 1.388(8) . ?
C74 H74 0.9300 . ?
C74 C75 1.394(7) . ?
C75 H75 0.9300 . ?
B1 H1 1.11(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pt1 P2 160.12(4) . . ?
P1 Pt1 Cl1 87.33(4) . . ?
P2 Pt1 Cl1 84.13(4) . . ?
C1 Pt1 P1 93.01(12) . . ?
C1 Pt1 P2 98.59(12) . . ?
C1 Pt1 Cl1 169.63(12) . . ?
N3 W1 N1 80.44(13) . . ?
N3 W1 N5 84.04(13) . . ?
N5 W1 N1 80.05(13) . . ?
C1 W1 N1 173.35(16) . . ?
C1 W1 N3 105.91(16) . . ?
C1 W1 N5 102.32(16) . . ?
C1 W1 C2 89.11(18) . . ?
C1 W1 C3 84.93(18) . . ?
C2 W1 N1 89.06(15) . . ?
C2 W1 N3 88.79(15) . . ?
C2 W1 N5 167.80(15) . . ?
C3 W1 N1 88.78(16) . . ?
C3 W1 N3 169.06(17) . . ?
C3 W1 N5 92.28(16) . . ?
C3 W1 C2 92.95(18) . . ?
C20 P1 Pt1 116.43(16) . . ?
C20 P1 C30 104.4(2) . . ?
C20 P1 C40 103.5(2) . . ?
C30 P1 Pt1 118.72(15) . . ?
C30 P1 C40 103.5(2) . . ?
C40 P1 Pt1 108.58(14) . . ?
C50 P2 Pt1 118.69(14) . . ?
C60 P2 Pt1 101.76(14) . . ?
C60 P2 C50 107.4(2) . . ?
C70 P2 Pt1 124.97(14) . . ?
C70 P2 C50 99.03(19) . . ?
C70 P2 C60 103.2(2) . . ?
N2 N1 W1 119.5(3) . . ?
C5 N1 W1 133.1(3) . . ?
C5 N1 N2 107.2(4) . . ?
N1 N2 B1 119.8(3) . . ?
C7 N2 N1 109.9(4) . . ?
C7 N2 B1 130.3(4) . . ?
N4 N3 W1 121.3(3) . . ?
C10 N3 W1 131.6(3) . . ?
C10 N3 N4 107.0(3) . . ?
N3 N4 B1 120.2(3) . . ?
C12 N4 N3 109.9(4) . . ?
C12 N4 B1 129.8(4) . . ?
N6 N5 W1 120.6(3) . . ?
C15 N5 W1 133.0(3) . . ?
C15 N5 N6 106.4(3) . . ?
N5 N6 B1 120.6(3) . . ?
C17 N6 N5 109.9(4) . . ?
C17 N6 B1 129.1(4) . . ?
W1 C1 Pt1 169.0(2) . . ?
O1 C2 W1 174.3(4) . . ?
O2 C3 W1 179.3(5) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
N1 C5 C4 122.8(4) . . ?
N1 C5 C6 109.2(4) . . ?
C6 C5 C4 127.9(4) . . ?
C5 C6 H6 126.7 . . ?
C7 C6 C5 106.6(4) . . ?
C7 C6 H6 126.7 . . ?
N2 C7 C6 107.1(4) . . ?
N2 C7 C8 124.1(4) . . ?
C6 C7 C8 128.8(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
N3 C10 C9 123.1(4) . . ?
N3 C10 C11 109.3(4) . . ?
C11 C10 C9 127.5(4) . . ?
C10 C11 H11 126.8 . . ?
C12 C11 C10 106.4(4) . . ?
C12 C11 H11 126.8 . . ?
N4 C12 C11 107.3(4) . . ?
N4 C12 C13 124.0(4) . . ?
C11 C12 C13 128.6(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
N5 C15 C14 122.5(4) . . ?
N5 C15 C16 109.8(4) . . ?
C16 C15 C14 127.6(4) . . ?
C15 C16 H16 127.0 . . ?
C17 C16 C15 106.0(4) . . ?
C17 C16 H16 127.0 . . ?
N6 C17 C16 107.9(4) . . ?
N6 C17 C18 122.3(4) . . ?
C16 C17 C18 129.8(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C20 P1 121.8(4) . . ?
C25 C20 P1 119.4(4) . . ?
C25 C20 C21 118.8(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.1(5) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 121.0(5) . . ?
C24 C25 H25 119.5 . . ?
C31 C30 P1 120.4(4) . . ?
C31 C30 C35 119.8(5) . . ?
C35 C30 P1 119.7(4) . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.6(6) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(6) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.7(5) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(6) . . ?
C35 C34 H34 119.8 . . ?
C30 C35 H35 120.2 . . ?
C34 C35 C30 119.6(6) . . ?
C34 C35 H35 120.2 . . ?
C41 C40 P1 118.6(3) . . ?
C45 C40 P1 121.7(3) . . ?
C45 C40 C41 119.7(4) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.3(4) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.9(5) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(4) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.6(5) . . ?
C45 C44 H44 119.7 . . ?
C40 C45 C44 119.4(4) . . ?
C40 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C51 C50 P2 120.1(3) . . ?
C55 C50 P2 119.3(3) . . ?
C55 C50 C51 120.6(4) . . ?
C50 C51 H51 120.7 . . ?
C52 C51 C50 118.7(5) . . ?
C52 C51 H51 120.7 . . ?
C51 C52 H52 119.4 . . ?
C53 C52 C51 121.2(5) . . ?
C53 C52 H52 119.4 . . ?
C52 C53 H53 120.3 . . ?
C52 C53 C54 119.4(5) . . ?
C54 C53 H53 120.3 . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.6(5) . . ?
C55 C54 H54 120.2 . . ?
C50 C55 H55 119.8 . . ?
C54 C55 C50 120.4(5) . . ?
C54 C55 H55 119.8 . . ?
C61 C60 P2 123.9(4) . . ?
C61 C60 C65 119.3(4) . . ?
C65 C60 P2 116.7(3) . . ?
C60 C61 H61 120.1 . . ?
C60 C61 C62 119.7(5) . . ?
C62 C61 H61 120.1 . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.2(5) . . ?
C63 C62 H62 119.9 . . ?
C62 C63 H63 119.9 . . ?
C62 C63 C64 120.2(5) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 119.9 . . ?
C65 C64 C63 120.1(5) . . ?
C65 C64 H64 119.9 . . ?
C60 C65 H65 119.8 . . ?
C64 C65 C60 120.5(5) . . ?
C64 C65 H65 119.8 . . ?
C71 C70 P2 123.7(4) . . ?
C71 C70 C75 119.2(4) . . ?
C75 C70 P2 117.0(3) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 C70 120.4(5) . . ?
C72 C71 H71 119.8 . . ?
C71 C72 H72 119.6 . . ?
C73 C72 C71 120.7(5) . . ?
C73 C72 H72 119.6 . . ?
C72 C73 H73 120.2 . . ?
C72 C73 C74 119.7(5) . . ?
C74 C73 H73 120.2 . . ?
C73 C74 H74 119.8 . . ?
C73 C74 C75 120.3(5) . . ?
C75 C74 H74 119.8 . . ?
C70 C75 H75 120.2 . . ?
C74 C75 C70 119.6(5) . . ?
C74 C75 H75 120.2 . . ?
N2 B1 H1 109(3) . . ?
N4 B1 N2 109.4(3) . . ?
N4 B1 H1 109(2) . . ?
N6 B1 N2 108.6(3) . . ?
N6 B1 N4 109.6(4) . . ?
N6 B1 H1 111(3) . . ?



_ins_header                      
;
TITL EN002_faces in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184   9.561418  22.631084  23.310674  90.0000  98.4300  90.0000
ZERR    4.00   0.000094   0.000237   0.000255   0.0000   0.0010   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H B N O P Cl W Pt
UNIT 216.00 208.00 4.00 24.00 8.00 8.00 4.00 4.00 4.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.406
_oxdiff_exptl_absorpt_empirical_full_min 0.813



_publcif_funding_html            
;
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, n-hexane'
