# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_compound_3
_audit_block_doi                 10.5517/ccdc.csd.cc23flhn
_database_code_depnum_ccdc_archive 'CCDC 1949481'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C9CC07757J 2019
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-08-27 deposited with the CCDC.	2024-01-11 downloaded from the CCDC.
;
_audit_creation_date             2019-08-19
_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         'C43 H52 B2 N12 O4 Pt Se2 W2, 2(C H2 Cl2)'
_chemical_formula_sum            'C45 H56 B2 Cl4 N12 O4 Pt Se2 W2'
_chemical_formula_weight         1713.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.0574(3)
_cell_length_b                   10.5308(3)
_cell_length_c                   31.2176(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.680(2)
_cell_angle_gamma                90
_cell_volume                     5605.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3861
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      73.3300
_cell_measurement_theta_min      5.1480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.658
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          0.073
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.028
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            13783
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.119
_diffrn_reflns_theta_min         4.936
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector_area_resol_mean 8.1297
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4031
_reflns_number_total             5488
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_refine_diff_density_max         1.337
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.007
_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)+(0.0276P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0926
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H7A(0.5) H7B(0.5)
3.a Ternary CH refined with riding coordinates:
 C5(H5), C4(H4), C6(H6)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C23(H23A,H23B)
3.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C20(H20), C10(H10)
3.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C18(H18A,H18B,H18C), C8(H8A,H8B,H8C), C17(H17A,H17B,
 H17C), C22(H22A,H22B,H22C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.500000 0.76595(5) 0.750000 0.02820(11) Uani 1 2 d S T P . .
W1 W 0.67319(2) 0.72453(3) 0.62507(2) 0.02383(9) Uani 1 1 d . . . . .
Se1 Se 0.53550(5) 0.59627(8) 0.70182(3) 0.0345(2) Uani 1 1 d . . . . .
Cl2 Cl 0.42698(15) 0.2007(4) 0.64234(9) 0.0726(9) Uani 1 1 d . . . . .
Cl1 Cl 0.59345(16) 0.2610(4) 0.65154(10) 0.0830(11) Uani 1 1 d . . . . .
O1 O 0.7691(4) 0.4984(6) 0.6643(3) 0.0532(19) Uani 1 1 d . . . . .
N4 N 0.7618(4) 0.9832(6) 0.6406(2) 0.0283(13) Uani 1 1 d . . . . .
N5 N 0.6176(4) 0.8907(6) 0.5924(2) 0.0273(13) Uani 1 1 d . . . . .
N2 N 0.7903(3) 0.8844(7) 0.5694(2) 0.0291(14) Uani 1 1 d . . . . .
N6 N 0.6622(4) 0.9919(6) 0.5799(2) 0.0264(13) Uani 1 1 d . . . . .
N3 N 0.7424(4) 0.8722(6) 0.6601(2) 0.0272(13) Uani 1 1 d . . . . .
O2 O 0.5825(4) 0.5187(7) 0.5708(2) 0.0517(17) Uani 1 1 d . . . . .
N1 N 0.7639(3) 0.7635(6) 0.5738(2) 0.0281(13) Uani 1 1 d . . . . .
C14 C 0.7670(5) 0.8808(8) 0.7014(3) 0.0324(17) Uani 1 1 d . . . . .
C2 C 0.7365(5) 0.5837(8) 0.6496(3) 0.0353(18) Uani 1 1 d . . . . .
C5 C 0.5127(6) 0.9289(8) 0.7934(3) 0.042(2) Uani 1 1 d . . . . .
H5 H 0.525062 0.919476 0.824107 0.050 Uiso 1 1 calc R . . . .
C13 C 0.7575(5) 0.7789(10) 0.7338(3) 0.043(2) Uani 1 1 d . . . . .
H13A H 0.703530 0.753064 0.734029 0.064 Uiso 1 1 calc GR . . . .
H13B H 0.773219 0.810350 0.761596 0.064 Uiso 1 1 calc GR . . . .
H13C H 0.789588 0.707495 0.726673 0.064 Uiso 1 1 calc GR . . . .
C4 C 0.4372(5) 0.9283(8) 0.7769(3) 0.0367(19) Uani 1 1 d . . . . .
H4 H 0.390999 0.919350 0.794591 0.044 Uiso 1 1 calc R . . . .
C15 C 0.8028(5) 0.9984(9) 0.7077(3) 0.0384(19) Uani 1 1 d . . . . .
H15 H 0.825178 1.029045 0.733166 0.046 Uiso 1 1 calc R . . . .
C21 C 0.6164(5) 1.0769(8) 0.5576(3) 0.0332(17) Uani 1 1 d . . . . .
C3 C 0.6173(5) 0.5971(8) 0.5896(3) 0.0332(18) Uani 1 1 d . . . . .
C9 C 0.8076(5) 0.6901(9) 0.5485(3) 0.0360(19) Uani 1 1 d . . . . .
C16 C 0.7986(4) 1.0605(8) 0.6689(3) 0.0335(18) Uani 1 1 d . . . . .
C1 C 0.6035(5) 0.6775(8) 0.6649(3) 0.0307(16) Uani 1 1 d . . . . .
C11 C 0.8501(5) 0.8858(9) 0.5416(3) 0.0366(19) Uani 1 1 d . . . . .
C6 C 0.5614(5) 1.0126(9) 0.7639(3) 0.041(2) Uani 1 1 d . . . . .
H6 H 0.611942 1.043625 0.775395 0.049 Uiso 1 1 calc R . . . .
C20 C 0.5421(5) 1.0293(9) 0.5557(3) 0.042(2) Uani 1 1 d . . . . .
H20 H 0.498594 1.066760 0.542287 0.050 Uiso 1 1 calc R . . . .
C19 C 0.5434(5) 0.9131(9) 0.5779(3) 0.0342(18) Uani 1 1 d . . . . .
C18 C 0.4787(5) 0.8226(9) 0.5841(3) 0.045(2) Uani 1 1 d . . . . .
H18A H 0.472837 0.769016 0.559375 0.068 Uiso 1 1 calc GR . . . .
H18B H 0.430858 0.868598 0.588159 0.068 Uiso 1 1 calc GR . . . .
H18C H 0.490211 0.771317 0.608960 0.068 Uiso 1 1 calc GR . . . .
C8 C 0.7944(5) 0.5511(9) 0.5452(3) 0.045(2) Uani 1 1 d . . . . .
H8A H 0.811141 0.511140 0.571528 0.067 Uiso 1 1 calc GR . . . .
H8B H 0.824041 0.517586 0.522061 0.067 Uiso 1 1 calc GR . . . .
H8C H 0.739671 0.534757 0.539811 0.067 Uiso 1 1 calc GR . . . .
C17 C 0.8266(5) 1.1906(9) 0.6570(3) 0.045(2) Uani 1 1 d . . . . .
H17A H 0.865635 1.183499 0.635591 0.068 Uiso 1 1 calc GR . . . .
H17B H 0.848929 1.231846 0.681934 0.068 Uiso 1 1 calc GR . . . .
H17C H 0.783187 1.239698 0.645873 0.068 Uiso 1 1 calc GR . . . .
C22 C 0.6464(6) 1.1989(8) 0.5399(3) 0.049(2) Uani 1 1 d . . . . .
H22A H 0.666843 1.250797 0.562940 0.074 Uiso 1 1 calc GR . . . .
H22B H 0.604319 1.242919 0.525214 0.074 Uiso 1 1 calc GR . . . .
H22C H 0.687232 1.181317 0.520273 0.074 Uiso 1 1 calc GR . . . .
C7 C 0.500000 1.1130(12) 0.750000 0.047(3) Uani 1 2 d S T P . .
H7A H 0.483219 1.165575 0.773549 0.056 Uiso 0.5 1 calc R . . . .
H7B H 0.516779 1.165582 0.726452 0.056 Uiso 0.5 1 calc R . . . .
C12 C 0.8933(5) 1.0055(10) 0.5316(3) 0.050(2) Uani 1 1 d . . . . .
H12A H 0.857594 1.065472 0.518506 0.074 Uiso 1 1 calc GR . . . .
H12B H 0.934462 0.986874 0.512237 0.074 Uiso 1 1 calc GR . . . .
H12C H 0.915414 1.040736 0.557576 0.074 Uiso 1 1 calc GR . . . .
B1 B 0.7500(5) 0.9954(9) 0.5918(3) 0.0304(18) Uani 1 1 d . . . . .
C23 C 0.4996(7) 0.3048(11) 0.6294(4) 0.065(3) Uani 1 1 d . . . . .
H23A H 0.486146 0.388685 0.639677 0.078 Uiso 1 1 calc R . . . .
H23B H 0.502584 0.309198 0.598455 0.078 Uiso 1 1 calc R . . . .
C10 C 0.8611(4) 0.7639(9) 0.5276(3) 0.039(2) Uani 1 1 d . . . . .
H10 H 0.897376 0.736524 0.507911 0.047 Uiso 1 1 calc R . . . .
H1 H 0.777(6) 1.088(10) 0.582(4) 0.06(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
Pt1 Se1 2.4239(9) 2_656 ?
Pt1 Se1 2.4239(9) . ?
Pt1 C5 2.193(8) 2_656 ?
Pt1 C5 2.193(8) . ?
Pt1 C4 2.198(8) . ?
Pt1 C4 2.198(8) 2_656 ?
W1 N5 2.224(6) . ?
W1 N3 2.221(6) . ?
W1 N1 2.295(6) . ?
W1 C2 1.976(9) . ?
W1 C3 1.968(9) . ?
W1 C1 1.813(8) . ?
Se1 C1 1.867(8) . ?
Cl2 C23 1.711(11) . ?
Cl1 C23 1.785(12) . ?
O1 C2 1.145(11) . ?
N4 N3 1.364(9) . ?
N4 C16 1.343(10) . ?
N4 B1 1.535(11) . ?
N5 N6 1.373(9) . ?
N5 C19 1.351(10) . ?
N2 N1 1.359(9) . ?
N2 C11 1.358(10) . ?
N2 B1 1.536(11) . ?
N6 C21 1.365(10) . ?
N6 B1 1.532(10) . ?
N3 C14 1.345(10) . ?
O2 C3 1.165(11) . ?
N1 C9 1.348(10) . ?
C14 C13 1.488(12) . ?
C14 C15 1.392(12) . ?
C5 H5 0.9800 . ?
C5 C4 1.373(12) . ?
C5 C6 1.537(13) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C4 H4 0.9800 . ?
C4 C6 1.553(12) 2_656 ?
C15 H15 0.9300 . ?
C15 C16 1.375(13) . ?
C21 C20 1.363(12) . ?
C21 C22 1.494(11) . ?
C9 C8 1.483(12) . ?
C9 C10 1.378(12) . ?
C16 C17 1.502(11) . ?
C11 C12 1.497(12) . ?
C11 C10 1.371(13) . ?
C6 H6 0.9800 . ?
C6 C7 1.542(12) . ?
C20 H20 0.9300 . ?
C20 C19 1.405(12) . ?
C19 C18 1.477(12) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
B1 H1 1.13(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C10 H10 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Pt1 Se1 85.01(4) . 2_656 ?
C5 Pt1 Se1 159.8(3) 2_656 2_656 ?
C5 Pt1 Se1 159.8(3) . . ?
C5 Pt1 Se1 102.4(3) . 2_656 ?
C5 Pt1 Se1 102.4(2) 2_656 . ?
C5 Pt1 C5 77.1(5) . 2_656 ?
C5 Pt1 C4 65.6(3) 2_656 . ?
C5 Pt1 C4 65.6(3) . 2_656 ?
C5 Pt1 C4 36.4(3) . . ?
C5 Pt1 C4 36.4(3) 2_656 2_656 ?
C4 Pt1 Se1 160.8(2) 2_656 2_656 ?
C4 Pt1 Se1 160.8(2) . . ?
C4 Pt1 Se1 101.7(2) 2_656 . ?
C4 Pt1 Se1 101.7(2) . 2_656 ?
C4 Pt1 C4 77.8(5) . 2_656 ?
N5 W1 N1 80.0(2) . . ?
N3 W1 N5 83.6(2) . . ?
N3 W1 N1 81.9(2) . . ?
C2 W1 N5 171.7(3) . . ?
C2 W1 N3 93.3(3) . . ?
C2 W1 N1 91.9(3) . . ?
C3 W1 N5 94.9(3) . . ?
C3 W1 N3 175.0(3) . . ?
C3 W1 N1 93.2(3) . . ?
C3 W1 C2 87.5(3) . . ?
C1 W1 N5 104.4(3) . . ?
C1 W1 N3 101.7(3) . . ?
C1 W1 N1 174.5(3) . . ?
C1 W1 C2 83.7(4) . . ?
C1 W1 C3 83.2(3) . . ?
C1 Se1 Pt1 102.5(2) . . ?
N3 N4 B1 119.2(6) . . ?
C16 N4 N3 109.9(7) . . ?
C16 N4 B1 130.4(7) . . ?
N6 N5 W1 120.5(5) . . ?
C19 N5 W1 132.3(6) . . ?
C19 N5 N6 106.9(7) . . ?
N1 N2 B1 120.8(6) . . ?
C11 N2 N1 109.5(7) . . ?
C11 N2 B1 129.6(7) . . ?
N5 N6 B1 119.7(6) . . ?
C21 N6 N5 109.9(6) . . ?
C21 N6 B1 130.4(7) . . ?
N4 N3 W1 120.9(5) . . ?
C14 N3 W1 131.7(6) . . ?
C14 N3 N4 107.3(6) . . ?
N2 N1 W1 118.1(5) . . ?
C9 N1 W1 134.7(6) . . ?
C9 N1 N2 106.6(6) . . ?
N3 C14 C13 124.4(7) . . ?
N3 C14 C15 108.6(8) . . ?
C15 C14 C13 127.0(8) . . ?
O1 C2 W1 176.0(8) . . ?
Pt1 C5 H5 122.7 . . ?
C4 C5 Pt1 71.9(5) . . ?
C4 C5 H5 122.7 . . ?
C4 C5 C6 107.2(8) . . ?
C6 C5 Pt1 97.1(6) . . ?
C6 C5 H5 122.7 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Pt1 C4 H4 123.3 . . ?
C5 C4 Pt1 71.6(5) . . ?
C5 C4 H4 123.3 . . ?
C5 C4 C6 105.6(8) . 2_656 ?
C6 C4 Pt1 96.4(5) 2_656 . ?
C6 C4 H4 123.3 2_656 . ?
C14 C15 H15 126.7 . . ?
C16 C15 C14 106.7(8) . . ?
C16 C15 H15 126.7 . . ?
N6 C21 C22 123.8(8) . . ?
C20 C21 N6 107.3(7) . . ?
C20 C21 C22 128.9(8) . . ?
O2 C3 W1 176.0(7) . . ?
N1 C9 C8 121.5(8) . . ?
N1 C9 C10 109.9(8) . . ?
C10 C9 C8 128.7(8) . . ?
N4 C16 C15 107.6(8) . . ?
N4 C16 C17 122.4(8) . . ?
C15 C16 C17 130.0(8) . . ?
W1 C1 Se1 168.5(5) . . ?
N2 C11 C12 121.7(9) . . ?
N2 C11 C10 107.8(8) . . ?
C10 C11 C12 130.5(8) . . ?
C5 C6 C4 100.7(7) . 2_656 ?
C5 C6 H6 117.2 . . ?
C5 C6 C7 100.8(7) . . ?
C4 C6 H6 117.2 2_656 . ?
C7 C6 C4 100.8(7) . 2_656 ?
C7 C6 H6 117.2 . . ?
C21 C20 H20 126.3 . . ?
C21 C20 C19 107.3(8) . . ?
C19 C20 H20 126.3 . . ?
N5 C19 C20 108.6(8) . . ?
N5 C19 C18 122.6(8) . . ?
C20 C19 C18 128.7(8) . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C7 C6 93.4(9) 2_656 . ?
C6 C7 H7A 113.0 . . ?
C6 C7 H7A 113.0 2_656 . ?
C6 C7 H7B 113.0 2_656 . ?
C6 C7 H7B 113.0 . . ?
H7A C7 H7B 110.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 B1 N2 109.9(7) . . ?
N4 B1 H1 108(6) . . ?
N2 B1 H1 109(5) . . ?
N6 B1 N4 109.8(6) . . ?
N6 B1 N2 108.6(7) . . ?
N6 B1 H1 111(5) . . ?
Cl2 C23 Cl1 113.0(7) . . ?
Cl2 C23 H23A 109.0 . . ?
Cl2 C23 H23B 109.0 . . ?
Cl1 C23 H23A 109.0 . . ?
Cl1 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C9 C10 H10 126.9 . . ?
C11 C10 C9 106.2(7) . . ?
C11 C10 H10 126.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Compound_4
_audit_block_doi                 10.5517/ccdc.csd.cc23fljp
_database_code_depnum_ccdc_archive 'CCDC 1949482'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C9CC07757J 2019
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-08-27 deposited with the CCDC.	2024-01-11 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_Compound_X          
;
PROBLEM: Check Calcd Resid. Dens.  0.83A   From W1              3.26 eA-3  
RESPONSE: This density is located near W and was not improved
by alternative absorption correction methods.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H44 B2 N12 O4 Pt Se2 W2, 2(C H2 Cl2)'
_chemical_formula_sum            'C38 H48 B2 Cl4 N12 O4 Pt Se2 W2'
_chemical_formula_weight         1621.01

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'
Se Se -0.7943 1.1372 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   12.4389(3)
_cell_length_b                   13.8519(4)
_cell_length_c                   14.2608(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.601(2)
_cell_angle_gamma                90
_cell_volume                     2457.04(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    5246
_cell_measurement_theta_min      4.4620
_cell_measurement_theta_max      70.4310

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.191
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    17.809
_shelx_estimated_absorpt_T_min   0.277
_shelx_estimated_absorpt_T_max   0.559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63177
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_reflns_number            13477
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.450
_diffrn_reflns_theta_max         70.800
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4651
_reflns_number_gt                3756
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0753P)²+2.9050P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4651
_refine_ls_number_parameters     305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1229
_refine_ls_wR_factor_gt          0.1115
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.5000 0.5000 0.5000 0.03677(14) Uani 1 2 d S . P . .
W1 W 0.32465(3) 0.35487(3) 0.55043(2) 0.03623(13) Uani 1 1 d . . . . .
Se1 Se 0.55228(9) 0.48300(8) 0.66569(7) 0.0503(3) Uani 1 1 d . . . . .
Cl2 Cl 0.2716(3) 0.5251(3) 1.1524(2) 0.0801(8) Uani 1 1 d . . . . .
Cl1 Cl 0.1967(4) 0.4724(3) 0.9669(3) 0.1029(12) Uani 1 1 d . . . . .
N3 N 0.2123(5) 0.4589(5) 0.4841(5) 0.0368(14) Uani 1 1 d . . . . .
N6 N 0.2653(5) 0.3018(5) 0.3418(4) 0.0357(13) Uani 1 1 d . . . . .
N4 N 0.1485(5) 0.4310(5) 0.4088(4) 0.0347(13) Uani 1 1 d . . . . .
N2 N 0.1212(5) 0.2589(5) 0.4559(4) 0.0336(13) Uani 1 1 d . . . . .
N5 N 0.3474(5) 0.2988(5) 0.4068(5) 0.0360(13) Uani 1 1 d . . . . .
O1 O 0.4514(6) 0.1815(5) 0.6392(5) 0.0612(18) Uani 1 1 d . . . . .
N1 N 0.1801(6) 0.2575(5) 0.5399(5) 0.0391(14) Uani 1 1 d . . . . .
O2 O 0.2427(6) 0.4076(6) 0.7511(5) 0.0642(19) Uani 1 1 d . . . . .
C12 C 0.0836(7) 0.5047(6) 0.3840(6) 0.0409(18) Uani 1 1 d . . . . .
C6 C 0.0454(7) 0.1502(6) 0.5478(7) 0.0454(19) Uani 1 1 d . . . . .
H6 H -0.0005 0.1030 0.5708 0.055 Uiso 1 1 calc R U . . .
C7 C 0.0399(7) 0.1945(6) 0.4607(6) 0.0407(17) Uani 1 1 d . . . . .
C5 C 0.1350(7) 0.1915(7) 0.5945(6) 0.0436(19) Uani 1 1 d . . . . .
C17 C 0.3001(7) 0.2696(6) 0.2594(6) 0.0423(18) Uani 1 1 d . . . . .
C18 C 0.2299(8) 0.2620(8) 0.1741(6) 0.053(2) Uani 1 1 d . . . . .
H18A H 0.2005 0.1980 0.1701 0.079 Uiso 1 1 calc R U . . .
H18B H 0.2717 0.2749 0.1193 0.079 Uiso 1 1 calc R U . . .
H18C H 0.1725 0.3080 0.1782 0.079 Uiso 1 1 calc R U . . .
C11 C 0.1042(7) 0.5808(6) 0.4441(6) 0.0421(18) Uani 1 1 d . . . . .
H11 H 0.0703 0.6407 0.4440 0.051 Uiso 1 1 calc R U . . .
C1 C 0.4423(7) 0.4181(6) 0.6089(6) 0.0415(18) Uani 1 1 d . . . . .
C10 C 0.1861(6) 0.5501(6) 0.5055(6) 0.0397(17) Uani 1 1 d . . . . .
C3 C 0.2721(7) 0.3881(7) 0.6761(6) 0.048(2) Uani 1 1 d . . . . .
C13 C 0.0059(7) 0.4999(7) 0.3058(7) 0.049(2) Uani 1 1 d . . . . .
H13A H 0.0434 0.5045 0.2475 0.073 Uiso 1 1 calc R U . . .
H13B H -0.0441 0.5524 0.3106 0.073 Uiso 1 1 calc R U . . .
H13C H -0.0322 0.4397 0.3082 0.073 Uiso 1 1 calc R U . . .
C8 C -0.0366(8) 0.1754(7) 0.3821(7) 0.052(2) Uani 1 1 d . . . . .
H8A H -0.0718 0.2345 0.3644 0.077 Uiso 1 1 calc R U . . .
H8B H -0.0894 0.1293 0.4016 0.077 Uiso 1 1 calc R U . . .
H8C H 0.0018 0.1503 0.3294 0.077 Uiso 1 1 calc R U . . .
C15 C 0.4328(7) 0.2628(6) 0.3639(6) 0.0422(18) Uani 1 1 d . . . . .
C14 C 0.5366(7) 0.2426(7) 0.4145(7) 0.052(2) Uani 1 1 d . . . . .
H14A H 0.5567 0.2978 0.4515 0.077 Uiso 1 1 calc R U . . .
H14B H 0.5918 0.2294 0.3697 0.077 Uiso 1 1 calc R U . . .
H14C H 0.5279 0.1877 0.4548 0.077 Uiso 1 1 calc R U . . .
C2 C 0.4062(7) 0.2432(7) 0.6056(6) 0.047(2) Uani 1 1 d . . . . .
C9 C 0.2383(8) 0.6033(7) 0.5820(7) 0.050(2) Uani 1 1 d . . . . .
H9A H 0.2278 0.5695 0.6399 0.075 Uiso 1 1 calc R U . . .
H9B H 0.2076 0.6667 0.5862 0.075 Uiso 1 1 calc R U . . .
H9C H 0.3139 0.6086 0.5699 0.075 Uiso 1 1 calc R U . . .
C16 C 0.4068(7) 0.2443(6) 0.2702(6) 0.0444(19) Uani 1 1 d . . . . .
H16 H 0.4521 0.2200 0.2244 0.053 Uiso 1 1 calc R U . . .
C4 C 0.1764(8) 0.1649(7) 0.6885(7) 0.051(2) Uani 1 1 d . . . . .
H4A H 0.2308 0.1162 0.6825 0.077 Uiso 1 1 calc R U . . .
H4B H 0.1187 0.1404 0.7257 0.077 Uiso 1 1 calc R U . . .
H4C H 0.2068 0.2209 0.7184 0.077 Uiso 1 1 calc R U . . .
B1 B 0.1505(8) 0.3274(7) 0.3737(6) 0.0368(18) Uani 1 1 d . . . . .
C19 C 0.1842(12) 0.5474(10) 1.0583(9) 0.077(3) Uani 1 1 d . . . . .
H19A H 0.1110 0.5435 1.0807 0.093 Uiso 1 1 calc R U . . .
H19B H 0.1958 0.6129 1.0367 0.093 Uiso 1 1 calc R U . . .
H1 H 0.112(9) 0.304(8) 0.311(9) 0.07(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
Pt1 C1 2.058(8) 3_666 ?
Pt1 C1 2.058(8) . ?
Pt1 Se1 2.4554(9) . ?
Pt1 Se1 2.4554(9) 3_666 ?
Pt1 W1 3.0576(4) . ?
Pt1 W1 3.0576(4) 3_666 ?
W1 C1 1.892(9) . ?
W1 C3 1.968(9) . ?
W1 C2 2.006(10) . ?
W1 N5 2.212(7) . ?
W1 N3 2.213(7) . ?
W1 N1 2.251(7) . ?
Se1 C1 1.820(9) . ?
Cl2 C19 1.745(13) . ?
Cl1 C19 1.676(14) . ?
N3 C10 1.341(11) . ?
N3 N4 1.384(9) . ?
N6 C17 1.334(10) . ?
N6 N5 1.373(9) . ?
N6 B1 1.544(11) . ?
N4 C12 1.348(11) . ?
N4 B1 1.520(11) . ?
N2 C7 1.351(11) . ?
N2 N1 1.397(9) . ?
N2 B1 1.554(11) . ?
N5 C15 1.329(11) . ?
O1 C2 1.127(12) . ?
N1 C5 1.330(11) . ?
O2 C3 1.166(12) . ?
C12 C11 1.381(13) . ?
C12 C13 1.469(12) . ?
C6 C7 1.387(12) . ?
C6 C5 1.413(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.487(12) . ?
C5 C4 1.477(11) . ?
C17 C16 1.379(13) . ?
C17 C18 1.493(12) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C11 C10 1.402(13) . ?
C11 H11 0.9300 . ?
C10 C9 1.462(12) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C15 C16 1.395(12) . ?
C15 C14 1.499(13) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C16 H16 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
B1 H1 1.07(12) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 C1 180.0 3_666 . ?
C1 Pt1 Se1 133.5(2) 3_666 . ?
C1 Pt1 Se1 46.5(2) . . ?
C1 Pt1 Se1 46.5(2) 3_666 3_666 ?
C1 Pt1 Se1 133.5(2) . 3_666 ?
Se1 Pt1 Se1 180.0 . 3_666 ?
C1 Pt1 W1 142.7(2) 3_666 . ?
C1 Pt1 W1 37.3(2) . . ?
Se1 Pt1 W1 83.86(2) . . ?
Se1 Pt1 W1 96.15(2) 3_666 . ?
C1 Pt1 W1 37.3(2) 3_666 3_666 ?
C1 Pt1 W1 142.7(2) . 3_666 ?
Se1 Pt1 W1 96.14(2) . 3_666 ?
Se1 Pt1 W1 83.85(2) 3_666 3_666 ?
W1 Pt1 W1 180.0 . 3_666 ?
C1 W1 C3 75.7(4) . . ?
C1 W1 C2 78.4(4) . . ?
C3 W1 C2 89.7(4) . . ?
C1 W1 N5 117.7(3) . . ?
C3 W1 N5 166.5(3) . . ?
C2 W1 N5 91.3(3) . . ?
C1 W1 N3 111.7(3) . . ?
C3 W1 N3 91.3(3) . . ?
C2 W1 N3 169.8(3) . . ?
N5 W1 N3 85.4(2) . . ?
C1 W1 N1 157.0(3) . . ?
C3 W1 N1 85.9(3) . . ?
C2 W1 N1 88.0(3) . . ?
N5 W1 N1 80.6(2) . . ?
N3 W1 N1 82.0(2) . . ?
C1 W1 Pt1 41.3(2) . . ?
C3 W1 Pt1 107.7(3) . . ?
C2 W1 Pt1 103.9(3) . . ?
N5 W1 Pt1 85.10(17) . . ?
N3 W1 Pt1 85.43(18) . . ?
N1 W1 Pt1 161.67(16) . . ?
C1 Se1 Pt1 55.2(2) . . ?
C10 N3 N4 107.5(7) . . ?
C10 N3 W1 132.1(6) . . ?
N4 N3 W1 120.3(5) . . ?
C17 N6 N5 109.7(7) . . ?
C17 N6 B1 130.2(7) . . ?
N5 N6 B1 119.5(6) . . ?
C12 N4 N3 109.2(7) . . ?
C12 N4 B1 129.9(7) . . ?
N3 N4 B1 120.5(6) . . ?
C7 N2 N1 109.5(6) . . ?
C7 N2 B1 128.5(7) . . ?
N1 N2 B1 122.1(6) . . ?
C15 N5 N6 107.1(7) . . ?
C15 N5 W1 132.0(6) . . ?
N6 N5 W1 120.8(5) . . ?
C5 N1 N2 107.0(7) . . ?
C5 N1 W1 135.6(6) . . ?
N2 N1 W1 117.4(5) . . ?
N4 C12 C11 108.0(8) . . ?
N4 C12 C13 123.5(8) . . ?
C11 C12 C13 128.5(8) . . ?
C7 C6 C5 105.9(8) . . ?
C7 C6 H6 127.0 . . ?
C5 C6 H6 127.0 . . ?
N2 C7 C6 107.9(7) . . ?
N2 C7 C8 123.6(8) . . ?
C6 C7 C8 128.5(8) . . ?
N1 C5 C6 109.7(7) . . ?
N1 C5 C4 123.9(9) . . ?
C6 C5 C4 126.3(8) . . ?
N6 C17 C16 108.0(8) . . ?
N6 C17 C18 123.3(8) . . ?
C16 C17 C18 128.8(8) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C11 C10 106.6(8) . . ?
C12 C11 H11 126.7 . . ?
C10 C11 H11 126.7 . . ?
Se1 C1 W1 177.8(5) . . ?
Se1 C1 Pt1 78.3(3) . . ?
W1 C1 Pt1 101.4(4) . . ?
N3 C10 C11 108.7(8) . . ?
N3 C10 C9 122.5(8) . . ?
C11 C10 C9 128.8(8) . . ?
O2 C3 W1 178.9(8) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C15 C16 109.4(8) . . ?
N5 C15 C14 122.5(8) . . ?
C16 C15 C14 128.1(8) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C2 W1 177.9(9) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C17 C16 C15 105.9(7) . . ?
C17 C16 H16 127.1 . . ?
C15 C16 H16 127.1 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N4 B1 N6 109.4(7) . . ?
N4 B1 N2 108.8(6) . . ?
N6 B1 N2 107.9(6) . . ?
N4 B1 H1 124(6) . . ?
N6 B1 H1 95(6) . . ?
N2 B1 H1 110(6) . . ?
Cl1 C19 Cl2 115.3(8) . . ?
Cl1 C19 H19A 108.5 . . ?
Cl2 C19 H19A 108.5 . . ?
Cl1 C19 H19B 108.5 . . ?
Cl2 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?

_refine_diff_density_max         3.243
_refine_diff_density_min         -1.650
_refine_diff_density_rms         0.196


####################################################################### 
# 
# 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_Compound_5
_audit_block_doi                 10.5517/ccdc.csd.cc23flkq
_database_code_depnum_ccdc_archive 'CCDC 1949483'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C9CC07757J 2019
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-08-27 deposited with the CCDC.	2024-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H62 B2 N14 O4 Pt Se2 W2'
_chemical_formula_sum            'C46 H62 B2 N14 O4 Pt Se2 W2'
_chemical_formula_weight         1617.42

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.4524(6)
_cell_length_b                   16.4733(10)
_cell_length_c                   16.6029(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.080(6)
_cell_angle_gamma                90
_cell_volume                     2823.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    4182
_cell_measurement_theta_min      3.8000
_cell_measurement_theta_max      30.2780

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    7.879
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1872
_diffrn_reflns_number            14762
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.506
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5771
_reflns_number_gt                4247
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0160P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5771
_refine_ls_number_parameters     332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0640
_refine_ls_wR_factor_gt          0.0567
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.5000 0.0000 0.5000 0.02331(10) Uani 1 2 d S . P . .
W1 W 0.37778(2) 0.27837(2) 0.37650(2) 0.02192(8) Uani 1 1 d . . . . .
Se1 Se 0.33117(6) 0.10326(4) 0.50354(4) 0.03156(18) Uani 1 1 d . . . . .
N3 N 0.5403(4) 0.2539(3) 0.3090(3) 0.0234(13) Uani 1 1 d . . . . .
N5 N 0.5221(5) 0.3558(3) 0.4531(3) 0.0262(13) Uani 1 1 d . . . . .
C1 C 0.3751(5) 0.1885(4) 0.4408(4) 0.0265(15) Uani 1 1 d . . . . .
C4 C 0.6401(6) 0.0792(4) 0.5092(4) 0.0273(16) Uani 1 1 d . . . . .
N4 N 0.6243(4) 0.3150(3) 0.2953(3) 0.0246(13) Uani 1 1 d . . . . .
N2 N 0.4732(5) 0.4331(3) 0.2857(3) 0.0231(12) Uani 1 1 d . . . . .
N1 N 0.3612(5) 0.3930(3) 0.2970(3) 0.0249(13) Uani 1 1 d . . . . .
N7 N 0.7259(5) 0.1245(3) 0.5175(3) 0.0278(13) Uani 1 1 d . . . . .
N6 N 0.6109(5) 0.4002(3) 0.4195(3) 0.0261(13) Uani 1 1 d . . . . .
C2 C 0.2499(6) 0.2188(4) 0.2978(4) 0.0308(17) Uani 1 1 d . . . . .
O1 O 0.1720(5) 0.1843(3) 0.2559(3) 0.0508(15) Uani 1 1 d . . . . .
O2 O 0.1351(5) 0.3238(3) 0.4565(4) 0.0570(16) Uani 1 1 d . . . . .
C15 C 0.5757(6) 0.1875(4) 0.2712(4) 0.0257(15) Uani 1 1 d . . . . .
C3 C 0.2268(6) 0.3099(4) 0.4272(4) 0.0364(18) Uani 1 1 d . . . . .
C11 C 0.3105(6) 0.4943(4) 0.2087(4) 0.0303(16) Uani 1 1 d . . . . .
H11 H 0.2627 0.5302 0.1726 0.036 Uiso 1 1 calc R U . . .
C14 C 0.5067(6) 0.1088(4) 0.2731(5) 0.0413(19) Uani 1 1 d . . . . .
H14A H 0.4926 0.0976 0.3278 0.062 Uiso 1 1 calc R U . . .
H14B H 0.5583 0.0662 0.2551 0.062 Uiso 1 1 calc R U . . .
H14C H 0.4249 0.1115 0.2376 0.062 Uiso 1 1 calc R U . . .
C12 C 0.4439(6) 0.4935(4) 0.2322(4) 0.0288(16) Uani 1 1 d . . . . .
C10 C 0.2631(6) 0.4309(3) 0.2499(4) 0.0283(15) Uani 1 1 d . . . . .
C16 C 0.6809(6) 0.2066(4) 0.2326(4) 0.0339(17) Uani 1 1 d . . . . .
H16 H 0.7232 0.1718 0.2014 0.041 Uiso 1 1 calc R U . . .
C9 C 0.1261(5) 0.4040(4) 0.2469(4) 0.0373(18) Uani 1 1 d . . . . .
H9A H 0.1206 0.3464 0.2383 0.056 Uiso 1 1 calc R U . . .
H9B H 0.0721 0.4312 0.2029 0.056 Uiso 1 1 calc R U . . .
H9C H 0.0976 0.4172 0.2975 0.056 Uiso 1 1 calc R U . . .
C20 C 0.5423(6) 0.3708(4) 0.5338(4) 0.0324(17) Uani 1 1 d . . . . .
C5 C 0.8410(6) 0.1771(4) 0.5267(4) 0.0256(15) Uani 1 1 d . . . . .
B1 B 0.6069(7) 0.4012(5) 0.3265(5) 0.0275(18) Uani 1 1 d . . . . .
H1 H 0.681(4) 0.439(2) 0.3114(9) 0.033 Uiso 1 1 calc R U . . .
C6 C 0.8284(6) 0.2300(4) 0.4524(4) 0.0377(18) Uani 1 1 d . . . . .
H6A H 0.8253 0.1967 0.4047 0.057 Uiso 1 1 calc R U . . .
H6B H 0.9015 0.2659 0.4566 0.057 Uiso 1 1 calc R U . . .
H6C H 0.7502 0.2614 0.4484 0.057 Uiso 1 1 calc R U . . .
C17 C 0.7101(6) 0.2862(4) 0.2494(4) 0.0321(17) Uani 1 1 d . . . . .
C7 C 0.9584(6) 0.1205(4) 0.5334(5) 0.044(2) Uani 1 1 d . . . . .
H7A H 0.9573 0.0837 0.5781 0.066 Uiso 1 1 calc R U . . .
H7B H 1.0366 0.1521 0.5427 0.066 Uiso 1 1 calc R U . . .
H7C H 0.9551 0.0902 0.4837 0.066 Uiso 1 1 calc R U . . .
C23 C 0.8024(7) 0.4902(5) 0.4637(5) 0.058(2) Uani 1 1 d . . . . .
H23A H 0.8652 0.4554 0.4448 0.088 Uiso 1 1 calc R U . . .
H23B H 0.8410 0.5167 0.5131 0.088 Uiso 1 1 calc R U . . .
H23C H 0.7736 0.5302 0.4228 0.088 Uiso 1 1 calc R U . . .
C8 C 0.8393(7) 0.2263(4) 0.6033(4) 0.0433(19) Uani 1 1 d . . . . .
H8A H 0.7579 0.2541 0.5998 0.065 Uiso 1 1 calc R U . . .
H8B H 0.9084 0.2652 0.6091 0.065 Uiso 1 1 calc R U . . .
H8C H 0.8504 0.1907 0.6498 0.065 Uiso 1 1 calc R U . . .
C22 C 0.6883(6) 0.4401(4) 0.4800(5) 0.0377(18) Uani 1 1 d . . . . .
C13 C 0.5420(6) 0.5482(4) 0.2042(4) 0.0407(19) Uani 1 1 d . . . . .
H13A H 0.5930 0.5735 0.2507 0.061 Uiso 1 1 calc R U . . .
H13B H 0.4986 0.5893 0.1690 0.061 Uiso 1 1 calc R U . . .
H13C H 0.5974 0.5171 0.1750 0.061 Uiso 1 1 calc R U . . .
C19 C 0.4618(7) 0.3316(5) 0.5887(4) 0.051(2) Uani 1 1 d . . . . .
H19A H 0.3729 0.3471 0.5728 0.077 Uiso 1 1 calc R U . . .
H19B H 0.4909 0.3487 0.6439 0.077 Uiso 1 1 calc R U . . .
H19C H 0.4695 0.2737 0.5852 0.077 Uiso 1 1 calc R U . . .
C21 C 0.6455(6) 0.4229(4) 0.5517(5) 0.043(2) Uani 1 1 d . . . . .
H21 H 0.6798 0.4427 0.6030 0.051 Uiso 1 1 calc R U . . .
C18 C 0.8169(6) 0.3369(5) 0.2261(5) 0.052(2) Uani 1 1 d . . . . .
H18A H 0.7806 0.3814 0.1928 0.077 Uiso 1 1 calc R U . . .
H18B H 0.8692 0.3043 0.1960 0.077 Uiso 1 1 calc R U . . .
H18C H 0.8695 0.3574 0.2744 0.077 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 C4 1.949(6) . ?
Pt1 C4 1.949(6) 3_656 ?
Pt1 Se1 2.4583(7) 3_656 ?
Pt1 Se1 2.4584(7) . ?
W1 C1 1.828(6) . ?
W1 C3 1.972(7) . ?
W1 C2 1.977(7) . ?
W1 N3 2.214(4) . ?
W1 N5 2.217(5) . ?
W1 N1 2.295(5) . ?
Se1 C1 1.849(6) . ?
N3 C15 1.341(7) . ?
N3 N4 1.379(6) . ?
N5 C20 1.346(8) . ?
N5 N6 1.368(6) . ?
C4 N7 1.158(7) . ?
N4 C17 1.352(7) . ?
N4 B1 1.533(9) . ?
N2 C12 1.336(8) . ?
N2 N1 1.382(6) . ?
N2 B1 1.545(8) . ?
N1 C10 1.342(7) . ?
N7 C5 1.471(7) . ?
N6 C22 1.357(8) . ?
N6 B1 1.537(9) . ?
C2 O1 1.136(7) . ?
O2 C3 1.164(7) . ?
C15 C16 1.394(8) . ?
C15 C14 1.487(8) . ?
C11 C10 1.382(8) . ?
C11 C12 1.388(8) . ?
C11 H11 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C12 C13 1.494(8) . ?
C10 C9 1.492(8) . ?
C16 C17 1.364(9) . ?
C16 H16 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C20 C21 1.373(9) . ?
C20 C19 1.483(9) . ?
C5 C6 1.499(9) . ?
C5 C8 1.511(9) . ?
C5 C7 1.531(8) . ?
B1 H1 1.06(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C17 C18 1.493(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C23 C22 1.509(9) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C22 C21 1.366(10) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 H21 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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
C4 Pt1 C4 180.0 . 3_656 ?
C4 Pt1 Se1 86.08(17) . 3_656 ?
C4 Pt1 Se1 93.92(17) 3_656 3_656 ?
C4 Pt1 Se1 93.92(17) . . ?
C4 Pt1 Se1 86.08(17) 3_656 . ?
Se1 Pt1 Se1 180.0 3_656 . ?
C1 W1 C3 82.9(3) . . ?
C1 W1 C2 85.0(3) . . ?
C3 W1 C2 84.8(3) . . ?
C1 W1 N3 103.4(2) . . ?
C3 W1 N3 173.5(2) . . ?
C2 W1 N3 93.9(2) . . ?
C1 W1 N5 101.7(2) . . ?
C3 W1 N5 97.0(2) . . ?
C2 W1 N5 173.2(2) . . ?
N3 W1 N5 83.59(18) . . ?
C1 W1 N1 174.6(2) . . ?
C3 W1 N1 92.1(2) . . ?
C2 W1 N1 92.7(2) . . ?
N3 W1 N1 81.56(17) . . ?
N5 W1 N1 80.77(19) . . ?
C1 Se1 Pt1 105.60(17) . . ?
C15 N3 N4 106.8(5) . . ?
C15 N3 W1 132.5(4) . . ?
N4 N3 W1 120.6(4) . . ?
C20 N5 N6 107.4(5) . . ?
C20 N5 W1 131.5(4) . . ?
N6 N5 W1 121.2(4) . . ?
W1 C1 Se1 166.4(3) . . ?
N7 C4 Pt1 177.2(6) . . ?
C17 N4 N3 109.4(5) . . ?
C17 N4 B1 129.9(5) . . ?
N3 N4 B1 120.6(5) . . ?
C12 N2 N1 109.6(5) . . ?
C12 N2 B1 129.8(5) . . ?
N1 N2 B1 120.3(5) . . ?
C10 N1 N2 106.5(5) . . ?
C10 N1 W1 134.4(4) . . ?
N2 N1 W1 118.8(4) . . ?
C4 N7 C5 175.7(6) . . ?
C22 N6 N5 108.7(5) . . ?
C22 N6 B1 131.0(6) . . ?
N5 N6 B1 120.2(5) . . ?
O1 C2 W1 176.1(6) . . ?
N3 C15 C16 109.1(6) . . ?
N3 C15 C14 122.1(5) . . ?
C16 C15 C14 128.8(6) . . ?
O2 C3 W1 176.0(6) . . ?
C10 C11 C12 106.0(6) . . ?
C10 C11 H11 127.0 . . ?
C12 C11 H11 127.0 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C12 C11 108.0(6) . . ?
N2 C12 C13 124.0(6) . . ?
C11 C12 C13 128.0(6) . . ?
N1 C10 C11 109.8(6) . . ?
N1 C10 C9 121.5(5) . . ?
C11 C10 C9 128.7(6) . . ?
C17 C16 C15 106.9(6) . . ?
C17 C16 H16 126.6 . . ?
C15 C16 H16 126.6 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N5 C20 C21 108.9(6) . . ?
N5 C20 C19 121.1(6) . . ?
C21 C20 C19 129.9(7) . . ?
N7 C5 C6 107.0(5) . . ?
N7 C5 C8 106.5(5) . . ?
C6 C5 C8 111.7(6) . . ?
N7 C5 C7 106.4(5) . . ?
C6 C5 C7 112.4(5) . . ?
C8 C5 C7 112.4(6) . . ?
N4 B1 N6 110.0(5) . . ?
N4 B1 N2 108.3(5) . . ?
N6 B1 N2 108.9(5) . . ?
N4 B1 H1 109.9 . . ?
N6 B1 H1 109.9 . . ?
N2 B1 H1 109.9 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C17 C16 107.8(5) . . ?
N4 C17 C18 122.6(6) . . ?
C16 C17 C18 129.5(6) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N6 C22 C21 107.8(6) . . ?
N6 C22 C23 121.9(7) . . ?
C21 C22 C23 130.3(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C21 C20 107.2(7) . . ?
C22 C21 H21 126.4 . . ?
C20 C21 H21 126.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         1.355
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.172


####################################################################### 
# 
# 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_Compound_10
_audit_block_doi                 10.5517/ccdc.csd.cc23flms
_database_code_depnum_ccdc_archive 'CCDC 1949485'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C9CC07757J 2019
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-08-27 deposited with the CCDC.	2024-01-11 downloaded from the CCDC.
;

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 0.202 0.295 0.359 221 92 ' '
2 0.798 0.283 0.641 221 91 ' '

_smtbx_masks_special_details     ?



_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H24 Au B Cl2 N6 O2 Se W, C H2 Cl2'
_chemical_formula_sum            'C20 H26 Au B Cl4 N6 O2 Se W'
_chemical_formula_weight         994.85

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'
Se Se -0.7943 1.1372 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.1718(3)
_cell_length_b                   15.5447(4)
_cell_length_c                   15.4562(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.216(2)
_cell_angle_gamma                90
_cell_volume                     3269.48(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    5434
_cell_measurement_theta_min      5.7110
_cell_measurement_theta_max      70.6630

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    19.228
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.34793
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_reflns_number            11885
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.744
_diffrn_reflns_theta_max         66.592
_diffrn_reflns_theta_full        66.592
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8266
_reflns_number_gt                7353
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0790P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.235(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8266
_refine_ls_number_parameters     664
_refine_ls_number_restraints     669
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1211
_refine_ls_wR_factor_gt          0.1157
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.51483(4) -0.00520(6) 0.75636(4) 0.02216(15) Uani 1 1 d . U . . .
Au1 Au 0.31444(4) -0.00168(6) 0.67244(3) 0.02680(14) Uani 1 1 d . U . . .
W2 W -0.14660(4) -0.00453(6) 1.22882(3) 0.02246(14) Uani 1 1 d . U . . .
Au2 Au -0.29392(4) -0.00132(6) 1.31495(3) 0.02644(14) Uani 1 1 d . U . . .
Se2 Se -0.19796(15) 0.20145(12) 1.31503(15) 0.0390(4) Uani 1 1 d . U . . .
N11 N -0.0822(10) -0.1044(9) 1.3336(9) 0.026(2) Uani 1 1 d . U . . .
C3 C 0.5891(12) 0.0792(11) 0.6962(12) 0.028(3) Uani 1 1 d . U . . .
N8 N -0.0261(10) -0.1441(9) 1.1647(10) 0.027(2) Uani 1 1 d . U . . .
N1 N 0.6631(10) -0.0565(9) 0.8225(10) 0.028(2) Uani 1 1 d . U . . .
Se1 Se 0.40865(17) 0.20363(14) 0.6883(2) 0.0533(6) Uani 1 1 d . U . . .
B1 B 0.5878(13) -0.2060(13) 0.7801(13) 0.029(3) Uani 1 1 d D U . . .
H1 H 0.6142(14) -0.274(2) 0.7890(13) 0.034 Uiso 1 1 calc DR U . . .
C20 C -0.2029(12) 0.0845(11) 1.2828(10) 0.025(3) Uani 1 1 d . U . . .
N6 N 0.5046(10) -0.1934(8) 0.8257(9) 0.024(2) Uani 1 1 d . U . . .
C6 C 0.7505(12) -0.0225(11) 0.8640(11) 0.032(3) Uani 1 1 d . U . . .
N2 N 0.6740(9) -0.1439(9) 0.8257(10) 0.026(2) Uani 1 1 d . U . . .
O4 O -0.2319(12) 0.1243(11) 1.0694(10) 0.051(4) Uani 1 1 d . U . . .
O2 O 0.6239(11) 0.1234(9) 0.6572(11) 0.045(3) Uani 1 1 d . U . . .
C1 C 0.4234(12) 0.0870(11) 0.7092(11) 0.029(3) Uani 1 1 d . U . . .
C22 C -0.2013(13) 0.0739(12) 1.1259(12) 0.032(3) Uani 1 1 d . U . . .
N5 N 0.4663(10) -0.1130(8) 0.8294(8) 0.021(2) Uani 1 1 d . U . . .
Cl7 Cl 0.0563(4) -0.0073(8) 0.8470(5) 0.0762(15) Uani 1 1 d . U . . .
Cl1 Cl 0.1775(3) -0.0856(3) 0.6247(3) 0.0451(10) Uani 1 1 d . U . . .
C30 C -0.0594(13) -0.0216(10) 1.4761(9) 0.031(3) Uani 1 1 d . U . . .
H30A H -0.0280 0.0254 1.4548 0.047 Uiso 1 1 calc R U . . .
H30B H -0.0260 -0.0328 1.5382 0.047 Uiso 1 1 calc R U . . .
H30C H -0.1267 -0.0071 1.4704 0.047 Uiso 1 1 calc R U . . .
N4 N 0.5490(10) -0.1858(8) 0.6814(10) 0.026(2) Uani 1 1 d . U . . .
N12 N -0.0639(10) -0.1853(9) 1.3102(10) 0.028(2) Uani 1 1 d . U . . .
C13 C 0.4607(12) -0.2506(11) 0.8682(10) 0.026(3) Uani 1 1 d . U . . .
C15 C 0.4473(14) -0.0274(11) 0.5102(10) 0.032(3) Uani 1 1 d . U . . .
H15A H 0.4963 0.0170 0.5238 0.048 Uiso 1 1 calc R U . . .
H15B H 0.3894 -0.0078 0.5249 0.048 Uiso 1 1 calc R U . . .
H15C H 0.4311 -0.0411 0.4472 0.048 Uiso 1 1 calc R U . . .
O1 O 0.5429(13) 0.1233(11) 0.9198(10) 0.052(4) Uani 1 1 d . U . . .
N10 N -0.1942(10) -0.1939(9) 1.1633(9) 0.026(2) Uani 1 1 d . U . . .
N9 N -0.2369(10) -0.1133(9) 1.1581(9) 0.026(2) Uani 1 1 d . U . . .
N7 N -0.0398(10) -0.0548(9) 1.1603(10) 0.029(2) Uani 1 1 d . U . . .
C38 C -0.2632(14) -0.2511(12) 1.1141(11) 0.034(3) Uani 1 1 d . U . . .
B2 B -0.0848(13) -0.2058(13) 1.2077(12) 0.028(3) Uani 1 1 d D U . . .
H2 H -0.0633(14) -0.274(2) 1.1987(12) 0.034 Uiso 1 1 calc DR U . . .
C11 C 0.3995(12) -0.1203(11) 0.8753(11) 0.027(3) Uani 1 1 d . U . . .
C36 C -0.3299(12) -0.1227(11) 1.1066(11) 0.026(3) Uani 1 1 d . U . . .
C12 C 0.3932(12) -0.2040(12) 0.9010(11) 0.029(3) Uani 1 1 d . U . . .
H12 H 0.3524 -0.2255 0.9337 0.034 Uiso 1 1 calc R U . . .
C8 C 0.7664(13) -0.1644(13) 0.8730(13) 0.035(3) Uani 1 1 d . U . . .
C2 C 0.5351(15) 0.0713(12) 0.8588(13) 0.036(3) Uani 1 1 d . U . . .
C17 C 0.5044(14) -0.1844(12) 0.5328(12) 0.036(3) Uani 1 1 d . U . . .
H17 H 0.4937 -0.2005 0.4728 0.043 Uiso 1 1 calc R U . . .
N3 N 0.5121(10) -0.1074(9) 0.6534(9) 0.027(2) Uani 1 1 d . U . . .
C32 C -0.0181(13) -0.1814(12) 1.4572(12) 0.033(3) Uani 1 1 d . U . . .
H32 H 0.0056 -0.1968 1.5176 0.040 Uiso 1 1 calc R U . . .
C10 C 0.3439(13) -0.0458(11) 0.8945(11) 0.031(3) Uani 1 1 d . U . . .
H10A H 0.3886 -0.0055 0.9318 0.046 Uiso 1 1 calc R U . . .
H10B H 0.2975 -0.0649 0.9253 0.046 Uiso 1 1 calc R U . . .
H10C H 0.3095 -0.0184 0.8390 0.046 Uiso 1 1 calc R U . . .
C16 C 0.4858(13) -0.1051(12) 0.5638(11) 0.031(3) Uani 1 1 d . U . . .
C33 C -0.0249(12) -0.2330(12) 1.3822(12) 0.032(3) Uani 1 1 d . U . . .
C26 C 0.0176(12) -0.0234(12) 1.1143(11) 0.034(3) Uani 1 1 d . U . . .
C27 C 0.0706(14) -0.0877(12) 1.0871(13) 0.035(3) Uani 1 1 d . U . . .
H27 H 0.1158 -0.0817 1.0540 0.042 Uiso 1 1 calc R U . . .
C28 C 0.0413(12) -0.1635(12) 1.1205(12) 0.031(3) Uani 1 1 d . U . . .
C31 C -0.0554(13) -0.0998(12) 1.4214(12) 0.033(3) Uani 1 1 d . U . . .
C29 C 0.0746(18) -0.2544(14) 1.1092(16) 0.050(5) Uani 1 1 d . U . . .
H29A H 0.1183 -0.2739 1.1651 0.075 Uiso 1 1 calc R U . . .
H29B H 0.1083 -0.2552 1.0632 0.075 Uiso 1 1 calc R U . . .
H29C H 0.0185 -0.2917 1.0921 0.075 Uiso 1 1 calc R U . . .
C35 C -0.4017(13) -0.0500(11) 1.0862(13) 0.035(4) Uani 1 1 d . U . . .
H35A H -0.4601 -0.0661 1.1021 0.053 Uiso 1 1 calc R U . . .
H35B H -0.4182 -0.0370 1.0230 0.053 Uiso 1 1 calc R U . . .
H35C H -0.3729 -0.0003 1.1203 0.053 Uiso 1 1 calc R U . . .
C5 C 0.7700(19) 0.0732(15) 0.8687(16) 0.049(5) Uani 1 1 d . U . . .
H5A H 0.7603 0.0955 0.8089 0.073 Uiso 1 1 calc R U . . .
H5B H 0.8365 0.0838 0.9036 0.073 Uiso 1 1 calc R U . . .
H5C H 0.7256 0.1012 0.8966 0.073 Uiso 1 1 calc R U . . .
C24 C 0.0233(17) 0.0719(13) 1.0963(15) 0.042(4) Uani 1 1 d . U . . .
H24A H -0.0385 0.0984 1.0938 0.064 Uiso 1 1 calc R U . . .
H24B H 0.0381 0.0801 1.0399 0.064 Uiso 1 1 calc R U . . .
H24C H 0.0741 0.0975 1.1438 0.064 Uiso 1 1 calc R U . . .
C7 C 0.8150(15) -0.0891(14) 0.8980(16) 0.042(4) Uani 1 1 d . U . . .
H7 H 0.8801 -0.0833 0.9319 0.050 Uiso 1 1 calc R U . . .
C18 C 0.5412(14) -0.2348(12) 0.6064(12) 0.035(3) Uani 1 1 d . U . . .
C19 C 0.5752(16) -0.3272(12) 0.6134(15) 0.043(4) Uani 1 1 d . U . . .
H19A H 0.6457 -0.3290 0.6337 0.065 Uiso 1 1 calc R U . . .
H19B H 0.5529 -0.3543 0.5554 0.065 Uiso 1 1 calc R U . . .
H19C H 0.5487 -0.3572 0.6557 0.065 Uiso 1 1 calc R U . . .
C34 C 0.0032(15) -0.3241(12) 1.3799(14) 0.038(4) Uani 1 1 d . U . . .
H34A H -0.0543 -0.3580 1.3535 0.057 Uiso 1 1 calc R U . . .
H34B H 0.0335 -0.3438 1.4401 0.057 Uiso 1 1 calc R U . . .
H34C H 0.0488 -0.3299 1.3445 0.057 Uiso 1 1 calc R U . . .
C9 C 0.8014(16) -0.2566(14) 0.8905(17) 0.049(5) Uani 1 1 d . U . . .
H9A H 0.7505 -0.2909 0.9030 0.073 Uiso 1 1 calc R U . . .
H9B H 0.8589 -0.2584 0.9413 0.073 Uiso 1 1 calc R U . . .
H9C H 0.8172 -0.2790 0.8383 0.073 Uiso 1 1 calc R U . . .
Cl3 Cl -0.4038(4) -0.0840(3) 1.3613(4) 0.0461(11) Uani 1 1 d . U . . .
O3 O 0.0244(11) 0.1240(10) 1.3127(12) 0.052(4) Uani 1 1 d . U . . .
C39 C -0.2401(17) -0.3424(13) 1.1067(16) 0.047(4) Uani 1 1 d . U . . .
H39A H -0.1862 -0.3475 1.0808 0.070 Uiso 1 1 calc R U . . .
H39B H -0.2966 -0.3713 1.0691 0.070 Uiso 1 1 calc R U . . .
H39C H -0.2224 -0.3681 1.1656 0.070 Uiso 1 1 calc R U . . .
C37 C -0.3494(13) -0.2058(12) 1.0788(11) 0.033(3) Uani 1 1 d . U . . .
H37 H -0.4088 -0.2276 1.0432 0.040 Uiso 1 1 calc R U . . .
C23 C -0.0351(12) 0.0771(11) 1.2825(12) 0.028(3) Uani 1 1 d . U . . .
Cl6 Cl 0.3303(7) 0.0051(8) 0.1421(6) 0.097(3) Uani 1 1 d . U . . .
Cl8 Cl 0.0837(7) -0.1925(5) 0.8677(5) 0.079(2) Uani 1 1 d . U . . .
C4AA C 0.039(2) -0.108(2) 0.792(2) 0.069(6) Uani 1 1 d . U . . .
H4AA H -0.0304 -0.1164 0.7631 0.083 Uiso 1 1 calc R U . . .
H4AB H 0.0729 -0.1080 0.7453 0.083 Uiso 1 1 calc R U . . .
Cl5 Cl 0.3548(7) -0.1810(7) 0.1278(6) 0.095(3) Uani 1 1 d . U . . .
C1AA C 0.349(3) -0.096(2) 0.199(2) 0.080(7) Uani 1 1 d . U . . .
H1AA H 0.4095 -0.0936 0.2470 0.096 Uiso 1 1 calc R U . . .
H1AB H 0.2955 -0.1058 0.2253 0.096 Uiso 1 1 calc R U . . .
Cl4 Cl -0.2924(4) 0.1558(4) 1.4693(4) 0.0548(12) Uani 1 1 d . U . . .
Cl2 Cl 0.2216(5) 0.1610(5) 0.5314(4) 0.0701(18) Uani 1 1 d . U . . .
C4 C 0.2683(16) 0.2088(16) 0.6389(15) 0.050(4) Uani 1 1 d . U . . .
H4A H 0.2382 0.1808 0.6806 0.060 Uiso 1 1 calc R U . . .
H4B H 0.2484 0.2687 0.6348 0.060 Uiso 1 1 calc R U . . .
C21 C -0.3092(14) 0.2087(11) 1.3648(13) 0.036(3) Uani 1 1 d . U . . .
H21A H -0.3232 0.2689 1.3723 0.044 Uiso 1 1 calc R U . . .
H21B H -0.3663 0.1843 1.3217 0.044 Uiso 1 1 calc R U . . .
C14 C 0.4859(16) -0.3430(11) 0.8748(14) 0.039(4) Uani 1 1 d . U . . .
H14A H 0.4875 -0.3640 0.8167 0.059 Uiso 1 1 calc R U . . .
H14B H 0.4374 -0.3743 0.8947 0.059 Uiso 1 1 calc R U . . .
H14C H 0.5493 -0.3509 0.9171 0.059 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 C1 1.933(17) . ?
W1 C2 1.936(19) . ?
W1 C3 2.059(16) . ?
W1 N1 2.213(14) . ?
W1 N5 2.233(12) . ?
W1 N3 2.241(13) . ?
W1 Au1 2.7737(7) . ?
Au1 C1 2.029(18) . ?
Au1 Cl1 2.283(5) . ?
W2 C20 1.903(16) . ?
W2 C22 1.982(18) . ?
W2 C23 2.017(17) . ?
W2 N9 2.215(14) . ?
W2 N7 2.217(13) . ?
W2 N11 2.245(14) . ?
W2 Au2 2.7723(7) . ?
Au2 C20 2.012(15) . ?
Au2 Cl3 2.283(4) . ?
Se2 C20 1.881(17) . ?
Se2 C21 1.941(19) . ?
N11 C31 1.30(2) . ?
N11 N12 1.35(2) . ?
C3 O2 1.12(2) . ?
N8 C28 1.36(2) . ?
N8 N7 1.40(2) . ?
N8 B2 1.54(2) . ?
N1 C6 1.33(2) . ?
N1 N2 1.37(2) . ?
Se1 C1 1.843(18) . ?
Se1 C4 1.92(2) . ?
B1 N4 1.50(2) . ?
B1 N6 1.55(2) . ?
B1 N2 1.56(2) . ?
N6 C13 1.36(2) . ?
N6 N5 1.370(18) . ?
C6 C7 1.38(3) . ?
C6 C5 1.51(3) . ?
N2 C8 1.35(2) . ?
O4 C22 1.16(2) . ?
N5 C11 1.34(2) . ?
Cl7 C4AA 1.76(3) . ?
C30 C31 1.49(2) . ?
N4 N3 1.35(2) . ?
N4 C18 1.37(2) . ?
N12 C33 1.32(2) . ?
N12 B2 1.56(2) . ?
C13 C12 1.40(2) . ?
C13 C14 1.48(2) . ?
C15 C16 1.48(2) . ?
O1 C2 1.22(2) . ?
N10 C38 1.38(2) . ?
N10 N9 1.38(2) . ?
N10 B2 1.52(2) . ?
N9 C36 1.34(2) . ?
N7 C26 1.32(2) . ?
C38 C37 1.38(3) . ?
C38 C39 1.47(3) . ?
C11 C12 1.37(2) . ?
C11 C10 1.48(2) . ?
C36 C37 1.37(3) . ?
C36 C35 1.49(2) . ?
C8 C7 1.36(3) . ?
C8 C9 1.52(3) . ?
C17 C18 1.36(3) . ?
C17 C16 1.38(3) . ?
N3 C16 1.33(2) . ?
C32 C33 1.39(3) . ?
C32 C31 1.43(3) . ?
C33 C34 1.47(2) . ?
C26 C27 1.38(3) . ?
C26 C24 1.51(3) . ?
C27 C28 1.40(3) . ?
C28 C29 1.51(3) . ?
C18 C19 1.51(3) . ?
O3 C23 1.11(2) . ?
Cl6 C1AA 1.78(4) . ?
Cl8 C4AA 1.76(3) . ?
Cl5 C1AA 1.74(3) . ?
Cl4 C21 1.77(2) . ?
Cl2 C4 1.77(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 W1 C2 77.5(8) . . ?
C1 W1 C3 74.4(6) . . ?
C2 W1 C3 90.0(7) . . ?
C1 W1 N1 153.0(6) . . ?
C2 W1 N1 86.5(7) . . ?
C3 W1 N1 84.2(6) . . ?
C1 W1 N5 118.6(6) . . ?
C2 W1 N5 92.5(6) . . ?
C3 W1 N5 167.0(5) . . ?
N1 W1 N5 83.3(5) . . ?
C1 W1 N3 112.4(6) . . ?
C2 W1 N3 170.1(7) . . ?
C3 W1 N3 92.3(6) . . ?
N1 W1 N3 84.2(5) . . ?
N5 W1 N3 83.1(5) . . ?
C1 W1 Au1 47.0(5) . . ?
C2 W1 Au1 105.6(6) . . ?
C3 W1 Au1 111.2(5) . . ?
N1 W1 Au1 160.0(4) . . ?
N5 W1 Au1 80.3(3) . . ?
N3 W1 Au1 82.5(4) . . ?
C1 Au1 Cl1 172.1(5) . . ?
C1 Au1 W1 44.2(5) . . ?
Cl1 Au1 W1 143.76(14) . . ?
C20 W2 C22 77.7(7) . . ?
C20 W2 C23 74.8(7) . . ?
C22 W2 C23 91.7(8) . . ?
C20 W2 N9 121.1(6) . . ?
C22 W2 N9 91.7(7) . . ?
C23 W2 N9 164.1(6) . . ?
C20 W2 N7 153.1(6) . . ?
C22 W2 N7 90.0(6) . . ?
C23 W2 N7 81.8(6) . . ?
N9 W2 N7 82.7(5) . . ?
C20 W2 N11 108.8(6) . . ?
C22 W2 N11 173.4(6) . . ?
C23 W2 N11 91.4(6) . . ?
N9 W2 N11 83.8(5) . . ?
N7 W2 N11 84.7(5) . . ?
C20 W2 Au2 46.5(5) . . ?
C22 W2 Au2 101.3(5) . . ?
C23 W2 Au2 113.6(4) . . ?
N9 W2 Au2 80.9(3) . . ?
N7 W2 Au2 160.3(4) . . ?
N11 W2 Au2 82.8(3) . . ?
C20 Au2 Cl3 172.4(5) . . ?
C20 Au2 W2 43.3(5) . . ?
Cl3 Au2 W2 144.23(13) . . ?
C20 Se2 C21 100.8(7) . . ?
C31 N11 N12 107.9(15) . . ?
C31 N11 W2 130.9(12) . . ?
N12 N11 W2 121.2(10) . . ?
O2 C3 W1 174.3(17) . . ?
C28 N8 N7 107.8(14) . . ?
C28 N8 B2 128.4(14) . . ?
N7 N8 B2 123.7(13) . . ?
C6 N1 N2 107.2(14) . . ?
C6 N1 W1 135.5(12) . . ?
N2 N1 W1 117.2(10) . . ?
C1 Se1 C4 99.5(9) . . ?
N4 B1 N6 109.0(13) . . ?
N4 B1 N2 110.3(14) . . ?
N6 B1 N2 108.4(13) . . ?
Se2 C20 W2 146.1(9) . . ?
Se2 C20 Au2 123.7(8) . . ?
W2 C20 Au2 90.1(7) . . ?
C13 N6 N5 109.8(12) . . ?
C13 N6 B1 130.5(14) . . ?
N5 N6 B1 119.8(12) . . ?
N1 C6 C7 108.2(16) . . ?
N1 C6 C5 123.0(18) . . ?
C7 C6 C5 128.7(19) . . ?
C8 N2 N1 109.7(14) . . ?
C8 N2 B1 128.2(15) . . ?
N1 N2 B1 122.1(13) . . ?
Se1 C1 W1 145.8(10) . . ?
Se1 C1 Au1 125.4(9) . . ?
W1 C1 Au1 88.8(7) . . ?
O4 C22 W2 175.5(17) . . ?
C11 N5 N6 106.9(12) . . ?
C11 N5 W1 134.1(11) . . ?
N6 N5 W1 118.8(9) . . ?
N3 N4 C18 107.4(14) . . ?
N3 N4 B1 120.9(14) . . ?
C18 N4 B1 131.7(15) . . ?
C33 N12 N11 111.2(14) . . ?
C33 N12 B2 130.9(15) . . ?
N11 N12 B2 117.7(13) . . ?
N6 C13 C12 106.7(15) . . ?
N6 C13 C14 122.5(14) . . ?
C12 C13 C14 130.8(15) . . ?
C38 N10 N9 108.7(13) . . ?
C38 N10 B2 130.2(14) . . ?
N9 N10 B2 120.6(13) . . ?
C36 N9 N10 106.0(13) . . ?
C36 N9 W2 135.3(11) . . ?
N10 N9 W2 118.7(10) . . ?
C26 N7 N8 107.2(13) . . ?
C26 N7 W2 137.4(12) . . ?
N8 N7 W2 115.5(10) . . ?
N10 C38 C37 107.5(16) . . ?
N10 C38 C39 121.7(17) . . ?
C37 C38 C39 130.8(18) . . ?
N10 B2 N8 109.6(14) . . ?
N10 B2 N12 108.3(13) . . ?
N8 B2 N12 109.8(14) . . ?
N5 C11 C12 110.4(15) . . ?
N5 C11 C10 122.4(14) . . ?
C12 C11 C10 127.2(14) . . ?
N9 C36 C37 111.6(15) . . ?
N9 C36 C35 122.7(15) . . ?
C37 C36 C35 125.6(16) . . ?
C11 C12 C13 106.2(14) . . ?
N2 C8 C7 106.8(18) . . ?
N2 C8 C9 122.7(18) . . ?
C7 C8 C9 130.4(18) . . ?
O1 C2 W1 175.5(18) . . ?
C18 C17 C16 106.9(16) . . ?
C16 N3 N4 109.2(14) . . ?
C16 N3 W1 131.6(12) . . ?
N4 N3 W1 119.0(10) . . ?
C33 C32 C31 105.0(15) . . ?
N3 C16 C17 108.3(16) . . ?
N3 C16 C15 123.9(15) . . ?
C17 C16 C15 127.8(15) . . ?
N12 C33 C32 107.1(15) . . ?
N12 C33 C34 124.8(17) . . ?
C32 C33 C34 128.2(16) . . ?
N7 C26 C27 111.5(16) . . ?
N7 C26 C24 122.4(16) . . ?
C27 C26 C24 126.1(17) . . ?
C26 C27 C28 104.8(16) . . ?
N8 C28 C27 108.8(16) . . ?
N8 C28 C29 123.6(16) . . ?
C27 C28 C29 127.6(16) . . ?
N11 C31 C32 108.9(16) . . ?
N11 C31 C30 126.0(16) . . ?
C32 C31 C30 125.1(15) . . ?
C8 C7 C6 107.9(18) . . ?
C17 C18 N4 108.0(16) . . ?
C17 C18 C19 130.5(17) . . ?
N4 C18 C19 121.4(17) . . ?
C36 C37 C38 106.2(16) . . ?
O3 C23 W2 177.7(15) . . ?
Cl8 C4AA Cl7 111.5(16) . . ?
Cl5 C1AA Cl6 113.0(17) . . ?
Cl2 C4 Se1 115.4(11) . . ?
Cl4 C21 Se2 114.7(10) . . ?

_refine_diff_density_max         3.016
_refine_diff_density_min         -1.778
_refine_diff_density_rms         0.210




#===END
####################################################################### 
# 
# 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_Compound_7
_audit_block_doi                 10.5517/ccdc.csd.cc23fllr
_database_code_depnum_ccdc_archive 'CCDC 1949484'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C9CC07757J 2019
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-08-27 deposited with the CCDC.	2024-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C44 H56 Au2 B2 Cl2 N12 O4 Pt Se2 W2, 4(C H2 Cl2)'
_chemical_formula_sum            'C48 H64 Au2 B2 Cl10 N12 O4 Pt Se2 W2'
_chemical_formula_weight         2363.87

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'
Au Au -2.0133 8.8022 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.1587(9)
_cell_length_b                   19.5305(6)
_cell_length_c                   19.4821(8)
_cell_angle_alpha                90
_cell_angle_beta                 117.307(6)
_cell_angle_gamma                90
_cell_volume                     6815.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    14195
_cell_measurement_theta_min      3.7270
_cell_measurement_theta_max      31.8520

_exptl_crystal_description       block
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.304
_exptl_crystal_F_000             4400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.107
_exptl_absorpt_coefficient_mu    11.208
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.34050
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
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.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1872
_diffrn_reflns_number            31925
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.230
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12015
_reflns_number_gt                9598
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0215P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12015
_refine_ls_number_parameters     756
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0695
_refine_ls_wR_factor_gt          0.0628
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.56771(2) 0.52885(2) 0.86211(2) 0.01625(8) Uani 1 1 d . . . . .
Au1 Au 0.40183(2) 0.58174(2) 0.74159(2) 0.01817(8) Uani 1 1 d . . . . .
W1 W 0.39166(2) 0.64651(2) 0.60777(2) 0.01373(8) Uani 1 1 d . . . . .
Au2 Au 0.71422(2) 0.62187(2) 0.92548(2) 0.02208(8) Uani 1 1 d . . . . .
W2 W 0.71369(2) 0.74060(2) 1.00787(2) 0.01792(8) Uani 1 1 d . . . . .
Se1 Se 0.57189(5) 0.58393(4) 0.75141(4) 0.0244(2) Uani 1 1 d . . . . .
Se2 Se 0.54503(5) 0.63766(3) 0.91083(5) 0.02367(19) Uani 1 1 d . . . . .
Cl2 Cl 0.77701(13) 0.54768(10) 0.88425(13) 0.0387(6) Uani 1 1 d . . . . .
Cl1 Cl 0.34419(14) 0.54659(11) 0.81378(12) 0.0376(6) Uani 1 1 d . . . . .
Cl3 Cl 0.34154(14) 0.55774(10) 0.33292(13) 0.0404(6) Uani 1 1 d . . . . .
Cl4 Cl 0.18545(15) 0.59417(11) 0.28045(14) 0.0449(6) Uani 1 1 d . . . . .
Cl8 Cl 0.03205(16) 0.53028(12) 0.10848(14) 0.0526(7) Uani 1 1 d . . . . .
Cl9 Cl 0.94270(18) 0.67565(13) 0.96773(16) 0.0687(9) Uani 1 1 d . . . . .
Cl7 Cl -0.09342(17) 0.45123(12) 0.10085(16) 0.0623(8) Uani 1 1 d . . . . .
Cl5 Cl 0.09149(18) 0.51999(14) 0.68570(16) 0.0686(9) Uani 1 1 d . . . . .
Cl6 Cl 0.1614(2) 0.63113(13) 0.64518(16) 0.0698(9) Uani 1 1 d . . . . .
Cl10 Cl 0.9362(3) 0.72858(13) 0.8260(2) 0.1053(15) Uani 1 1 d . . . . .
C1 C 0.4722(4) 0.6050(3) 0.6974(4) 0.0162(12) Uani 1 1 d . . . . .
C2 C 0.6392(4) 0.6746(3) 0.9484(4) 0.0162(12) Uani 1 1 d . . . . .
O2 O 0.5330(4) 0.7404(2) 0.6638(3) 0.0298(14) Uani 1 1 d . . . . .
N3 N 0.2838(4) 0.5922(3) 0.5478(3) 0.0148(14) Uani 1 1 d . . . . .
O1 O 0.4636(4) 0.5420(3) 0.5392(3) 0.0371(16) Uani 1 1 d . . . . .
N11 N 0.8222(4) 0.6985(3) 1.0912(3) 0.0219(16) Uani 1 1 d . . . . .
N5 N 0.3245(4) 0.7233(3) 0.6325(3) 0.0159(14) Uani 1 1 d . . . . .
N10 N 0.8443(4) 0.8155(3) 0.9957(3) 0.0195(15) Uani 1 1 d . . . . .
N9 N 0.7764(4) 0.7854(3) 0.9513(3) 0.0213(16) Uani 1 1 d . . . . .
N2 N 0.2777(4) 0.7287(3) 0.4652(3) 0.0173(15) Uani 1 1 d . . . . .
C4 C 0.4368(5) 0.5803(4) 0.5633(4) 0.024(2) Uani 1 1 d . . . . .
N6 N 0.2525(4) 0.7363(3) 0.5794(3) 0.0178(15) Uani 1 1 d . . . . .
N4 N 0.2200(4) 0.6282(3) 0.5000(3) 0.0170(15) Uani 1 1 d . . . . .
O3 O 0.6448(4) 0.6949(3) 1.1154(3) 0.0414(17) Uani 1 1 d . . . . .
C5 C 0.6700(5) 0.7124(4) 1.0774(4) 0.028(2) Uani 1 1 d . . . . .
N7 N 0.7544(4) 0.8321(3) 1.0839(3) 0.0207(16) Uani 1 1 d . . . . .
C3 C 0.4795(5) 0.7077(3) 0.6421(4) 0.0176(18) Uani 1 1 d . . . . .
N1 N 0.3494(4) 0.7045(3) 0.4978(3) 0.0221(17) Uani 1 1 d . . . . .
N8 N 0.8283(4) 0.8489(3) 1.1118(3) 0.0210(16) Uani 1 1 d . . . . .
O4 O 0.5751(4) 0.8293(3) 0.9002(3) 0.0365(15) Uani 1 1 d . . . . .
C12 C 0.6018(5) 0.4845(4) 0.9776(4) 0.025(2) Uani 1 1 d . U . . .
H12 H 0.6122 0.5182 1.0185 0.030 Uiso 1 1 calc R U . . .
N12 N 0.8867(4) 0.7360(3) 1.1099(4) 0.0258(17) Uani 1 1 d . . . . .
C6 C 0.6263(5) 0.7972(4) 0.9410(5) 0.025(2) Uani 1 1 d . . . . .
C25 C 0.3162(5) 0.4688(3) 0.5795(4) 0.031(2) Uani 1 1 d . . . . .
H25A H 0.3554 0.4685 0.5646 0.046 Uiso 1 1 calc R U . . .
H25B H 0.2905 0.4257 0.5664 0.046 Uiso 1 1 calc R U . . .
H25C H 0.3371 0.4761 0.6342 0.046 Uiso 1 1 calc R U . . .
C7 C 0.6176(5) 0.4321(3) 0.8483(4) 0.025(2) Uani 1 1 d . U . . .
H7 H 0.6488 0.4375 0.8221 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5421(6) 0.4307(3) 0.7989(5) 0.030(2) Uani 1 1 d . U . . .
H8 H 0.5301 0.4356 0.7443 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5275(6) 0.4704(4) 0.9329(4) 0.034(2) Uani 1 1 d . U . . .
H11 H 0.4946 0.4969 0.9474 0.041 Uiso 1 1 calc R U . . .
C26 C 0.2620(5) 0.5256(3) 0.5376(4) 0.024(2) Uani 1 1 d . . . . .
C31 C 0.8440(5) 0.6407(4) 1.1331(4) 0.027(2) Uani 1 1 d . . . . .
C18 C 0.2672(5) 0.7697(3) 0.4049(4) 0.0207(19) Uani 1 1 d . . . . .
C36 C 0.7593(5) 0.7991(4) 0.8769(5) 0.029(2) Uani 1 1 d . . . . .
C38 C 0.8697(5) 0.8470(3) 0.9506(5) 0.026(2) Uani 1 1 d . . . . .
C21 C 0.3374(5) 0.7617(3) 0.6945(4) 0.0211(19) Uani 1 1 d . . . . .
B1 B 0.2224(5) 0.7071(4) 0.4963(5) 0.0147(19) Uani 1 1 d D . . . .
H1 H 0.1645(11) 0.7282(5) 0.4577(8) 0.018 Uiso 1 1 calc DR U . . .
C13 C 0.6641(5) 0.4365(4) 0.9931(4) 0.031(2) Uani 1 1 d . U . . .
H13A H 0.6695 0.4061 1.0347 0.038 Uiso 1 1 calc R U . . .
H13B H 0.7099 0.4627 1.0108 0.038 Uiso 1 1 calc R U . . .
C32 C 0.9210(5) 0.6404(4) 1.1762(4) 0.032(2) Uani 1 1 d . . . . .
H32 H 0.9500 0.6058 1.2091 0.038 Uiso 1 1 calc R U . . .
C20 C 0.4130(5) 0.7643(3) 0.7640(4) 0.026(2) Uani 1 1 d . . . . .
H20A H 0.4209 0.7231 0.7937 0.039 Uiso 1 1 calc R U . . .
H20B H 0.4154 0.8031 0.7953 0.039 Uiso 1 1 calc R U . . .
H20C H 0.4509 0.7683 0.7474 0.039 Uiso 1 1 calc R U . . .
C23 C 0.2206(5) 0.7805(3) 0.6084(4) 0.0227(19) Uani 1 1 d . . . . .
C22 C 0.2740(5) 0.7975(4) 0.6810(4) 0.029(2) Uani 1 1 d . . . . .
H22 H 0.2683 0.8276 0.7149 0.035 Uiso 1 1 calc R U . . .
C30 C 0.7900(6) 0.5866(4) 1.1295(5) 0.044(3) Uani 1 1 d . . . . .
H30A H 0.7651 0.6011 1.1589 0.066 Uiso 1 1 calc R U . . .
H30B H 0.8164 0.5447 1.1507 0.066 Uiso 1 1 calc R U . . .
H30C H 0.7538 0.5793 1.0767 0.066 Uiso 1 1 calc R U . . .
C27 C 0.1883(5) 0.5202(4) 0.4859(5) 0.027(2) Uani 1 1 d . . . . .
H27 H 0.1609 0.4799 0.4698 0.032 Uiso 1 1 calc R U . . .
C16 C 0.3831(5) 0.7313(3) 0.4567(4) 0.0190(18) Uani 1 1 d . . . . .
C40 C 0.6476(5) 0.8708(4) 1.1056(5) 0.036(2) Uani 1 1 d . . . . .
H40A H 0.6163 0.8710 1.0507 0.054 Uiso 1 1 calc R U . . .
H40B H 0.6377 0.9108 1.1279 0.054 Uiso 1 1 calc R U . . .
H40C H 0.6374 0.8306 1.1275 0.054 Uiso 1 1 calc R U . . .
C43 C 0.8467(5) 0.8972(3) 1.1673(4) 0.026(2) Uani 1 1 d . . . . .
C35 C 0.6909(5) 0.7731(4) 0.8112(4) 0.038(2) Uani 1 1 d . . . . .
H35A H 0.6951 0.7245 0.8066 0.057 Uiso 1 1 calc R U . . .
H35B H 0.6844 0.7951 0.7645 0.057 Uiso 1 1 calc R U . . .
H35C H 0.6486 0.7826 0.8198 0.057 Uiso 1 1 calc R U . . .
C17 C 0.3310(5) 0.7717(3) 0.3986(4) 0.0198(19) Uani 1 1 d . . . . .
H17 H 0.3386 0.7959 0.3617 0.024 Uiso 1 1 calc R U . . .
C37 C 0.8169(5) 0.8365(4) 0.8755(5) 0.029(2) Uani 1 1 d . . . . .
H37 H 0.8194 0.8518 0.8316 0.034 Uiso 1 1 calc R U . . .
C28 C 0.1620(5) 0.5851(4) 0.4619(4) 0.025(2) Uani 1 1 d . . . . .
C48 C 0.2730(5) 0.5819(4) 0.3601(5) 0.040(3) Uani 1 1 d . . . . .
H48A H 0.2689 0.5467 0.3931 0.048 Uiso 1 1 calc R U . . .
H48B H 0.2883 0.6240 0.3897 0.048 Uiso 1 1 calc R U . . .
C19 C 0.1943(5) 0.8055(4) 0.3575(4) 0.034(2) Uani 1 1 d . . . . .
H19A H 0.1549 0.7723 0.3363 0.051 Uiso 1 1 calc R U . . .
H19B H 0.1971 0.8303 0.3163 0.051 Uiso 1 1 calc R U . . .
H19C H 0.1844 0.8368 0.3897 0.051 Uiso 1 1 calc R U . . .
C44 C 0.9227(5) 0.9269(4) 1.2083(5) 0.036(2) Uani 1 1 d . . . . .
H44A H 0.9572 0.8922 1.2392 0.054 Uiso 1 1 calc R U . . .
H44B H 0.9226 0.9636 1.2411 0.054 Uiso 1 1 calc R U . . .
H44C H 0.9375 0.9442 1.1713 0.054 Uiso 1 1 calc R U . . .
C33 C 0.9460(5) 0.7009(4) 1.1612(5) 0.029(2) Uani 1 1 d . . . . .
C29 C 0.0867(5) 0.6096(4) 0.4064(4) 0.029(2) Uani 1 1 d . . . . .
H29A H 0.0707 0.6443 0.4305 0.044 Uiso 1 1 calc R U . . .
H29B H 0.0522 0.5720 0.3911 0.044 Uiso 1 1 calc R U . . .
H29C H 0.0884 0.6284 0.3617 0.044 Uiso 1 1 calc R U . . .
C10 C 0.4941(6) 0.4029(4) 0.8940(5) 0.048(3) Uani 1 1 d . U . . .
H10A H 0.4466 0.3962 0.8946 0.057 Uiso 1 1 calc R U . . .
H10B H 0.5270 0.3659 0.9233 0.057 Uiso 1 1 calc R U . . .
C42 C 0.7839(5) 0.9119(3) 1.1746(4) 0.024(2) Uani 1 1 d . . . . .
H42 H 0.7801 0.9434 1.2084 0.029 Uiso 1 1 calc R U . . .
C41 C 0.7264(5) 0.8706(3) 1.1218(5) 0.026(2) Uani 1 1 d . . . . .
B2 B 0.8810(6) 0.8125(4) 1.0846(5) 0.026(2) Uani 1 1 d D . . . .
H2 H 0.9381(12) 0.8376(6) 1.1110(7) 0.032 Uiso 1 1 calc DR U . . .
C39 C 0.9428(5) 0.8828(4) 0.9813(5) 0.037(2) Uani 1 1 d . . . . .
H39A H 0.9467 0.9151 1.0201 0.055 Uiso 1 1 calc R U . . .
H39B H 0.9465 0.9066 0.9400 0.055 Uiso 1 1 calc R U . . .
H39C H 0.9825 0.8500 1.0036 0.055 Uiso 1 1 calc R U . . .
C15 C 0.4605(5) 0.7153(4) 0.4726(4) 0.026(2) Uani 1 1 d . . . . .
H15A H 0.4943 0.7296 0.5240 0.039 Uiso 1 1 calc R U . . .
H15B H 0.4720 0.7390 0.4362 0.039 Uiso 1 1 calc R U . . .
H15C H 0.4653 0.6669 0.4678 0.039 Uiso 1 1 calc R U . . .
C9 C 0.4818(6) 0.3994(4) 0.8107(5) 0.042(3) Uani 1 1 d . U . . .
H9A H 0.4768 0.3518 0.7950 0.050 Uiso 1 1 calc R U . . .
H9B H 0.4352 0.4223 0.7776 0.050 Uiso 1 1 calc R U . . .
C14 C 0.6550(5) 0.3926(4) 0.9237(4) 0.034(2) Uani 1 1 d . U . . .
H14A H 0.7038 0.3771 0.9317 0.041 Uiso 1 1 calc R U . . .
H14B H 0.6254 0.3524 0.9205 0.041 Uiso 1 1 calc R U . . .
C24 C 0.1427(5) 0.8064(4) 0.5638(5) 0.038(2) Uani 1 1 d . . . . .
H24A H 0.1388 0.8328 0.5206 0.057 Uiso 1 1 calc R U . . .
H24B H 0.1304 0.8346 0.5967 0.057 Uiso 1 1 calc R U . . .
H24C H 0.1089 0.7683 0.5456 0.057 Uiso 1 1 calc R U . . .
C45 C 0.9008(7) 0.6713(5) 0.8697(6) 0.067(4) Uani 1 1 d . . . . .
H45A H 0.8479 0.6800 0.8503 0.081 Uiso 1 1 calc R U . . .
H45B H 0.9063 0.6251 0.8546 0.081 Uiso 1 1 calc R U . . .
C46 C -0.0637(6) 0.5138(5) 0.0565(5) 0.052(3) Uani 1 1 d . . . . .
H46A H -0.0750 0.4986 0.0048 0.062 Uiso 1 1 calc R U . . .
H46B H -0.0911 0.5558 0.0517 0.062 Uiso 1 1 calc R U . . .
C47 C 0.1594(6) 0.5439(4) 0.6591(6) 0.052(3) Uani 1 1 d . . . . .
H47A H 0.2078 0.5294 0.6990 0.063 Uiso 1 1 calc R U . . .
H47B H 0.1502 0.5204 0.6117 0.063 Uiso 1 1 calc R U . . .
C34 C 1.0223(5) 0.7270(4) 1.1907(5) 0.043(3) Uani 1 1 d . . . . .
H34A H 1.0333 0.7349 1.1484 0.064 Uiso 1 1 calc R U . . .
H34B H 1.0568 0.6941 1.2253 0.064 Uiso 1 1 calc R U . . .
H34C H 1.0269 0.7692 1.2179 0.064 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 C12 2.206(6) . ?
Pt1 C8 2.207(7) . ?
Pt1 C11 2.210(7) . ?
Pt1 C7 2.215(7) . ?
Pt1 Se1 2.4459(7) . ?
Pt1 Se2 2.4544(7) . ?
Pt1 Au2 3.1940(5) . ?
Pt1 Au1 3.2493(5) . ?
Au1 C1 2.019(7) . ?
Au1 Cl1 2.3020(19) . ?
Au1 W1 2.8193(4) . ?
W1 C1 1.934(7) . ?
W1 C3 1.980(8) . ?
W1 C4 1.993(8) . ?
W1 N3 2.211(6) . ?
W1 N5 2.217(5) . ?
W1 N1 2.220(5) . ?
Au2 C2 2.041(7) . ?
Au2 Cl2 2.2979(19) . ?
Au2 W2 2.8231(4) . ?
W2 C2 1.914(7) . ?
W2 C6 1.979(9) . ?
W2 C5 2.002(8) . ?
W2 N11 2.200(7) . ?
W2 N9 2.205(6) . ?
W2 N7 2.224(5) . ?
Se1 C1 1.838(8) . ?
Se2 C2 1.840(8) . ?
Cl3 C48 1.756(9) . ?
Cl4 C48 1.751(10) . ?
Cl8 C46 1.750(11) . ?
Cl9 C45 1.700(10) . ?
Cl7 C46 1.753(9) . ?
Cl5 C47 1.735(10) . ?
Cl6 C47 1.728(9) . ?
Cl10 C45 1.744(9) . ?
O2 C3 1.154(9) . ?
N3 C26 1.359(8) . ?
N3 N4 1.384(8) . ?
O1 C4 1.142(8) . ?
N11 C31 1.342(9) . ?
N11 N12 1.387(9) . ?
N5 C21 1.343(8) . ?
N5 N6 1.365(8) . ?
N10 C38 1.351(9) . ?
N10 N9 1.370(8) . ?
N10 B2 1.541(10) . ?
N9 C36 1.353(9) . ?
N2 C18 1.356(8) . ?
N2 N1 1.370(8) . ?
N2 B1 1.550(10) . ?
N6 C23 1.346(8) . ?
N6 B1 1.554(9) . ?
N4 C28 1.353(9) . ?
N4 B1 1.544(9) . ?
O3 C5 1.127(8) . ?
N7 C41 1.347(9) . ?
N7 N8 1.370(9) . ?
N1 C16 1.368(9) . ?
N8 C43 1.352(9) . ?
N8 B2 1.560(11) . ?
O4 C6 1.156(9) . ?
C12 C11 1.372(12) . ?
C12 C13 1.482(11) . ?
C12 H12 0.9800 . ?
N12 C33 1.343(10) . ?
N12 B2 1.561(10) . ?
C25 C26 1.506(11) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C7 C8 1.378(11) . ?
C7 C14 1.519(10) . ?
C7 H7 0.9800 . ?
C8 C9 1.471(12) . ?
C8 H8 0.9800 . ?
C11 C10 1.517(11) . ?
C11 H11 0.9800 . ?
C26 C27 1.364(11) . ?
C31 C32 1.385(12) . ?
C31 C30 1.497(11) . ?
C18 C17 1.347(11) . ?
C18 C19 1.500(11) . ?
C36 C37 1.382(11) . ?
C36 C35 1.477(11) . ?
C38 C37 1.374(11) . ?
C38 C39 1.487(11) . ?
C21 C22 1.372(11) . ?
C21 C20 1.505(11) . ?
B1 H1 1.14(2) . ?
C13 C14 1.538(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C32 C33 1.366(11) . ?
C32 H32 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C23 C22 1.369(11) . ?
C23 C24 1.491(11) . ?
C22 H22 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C27 C28 1.371(10) . ?
C27 H27 0.9300 . ?
C16 C17 1.385(10) . ?
C16 C15 1.478(11) . ?
C40 C41 1.469(11) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C43 C42 1.369(11) . ?
C43 C44 1.483(11) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C17 H17 0.9300 . ?
C37 H37 0.9300 . ?
C28 C29 1.482(11) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C33 C34 1.465(12) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C10 C9 1.525(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C42 C41 1.399(11) . ?
C42 H42 0.9300 . ?
B2 H2 1.13(2) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 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
C12 Pt1 C8 96.4(3) . . ?
C12 Pt1 C11 36.2(3) . . ?
C8 Pt1 C11 80.8(3) . . ?
C12 Pt1 C7 80.9(3) . . ?
C8 Pt1 C7 36.3(3) . . ?
C11 Pt1 C7 87.3(3) . . ?
C12 Pt1 Se1 162.1(2) . . ?
C8 Pt1 Se1 89.1(2) . . ?
C11 Pt1 Se1 161.4(3) . . ?
C7 Pt1 Se1 93.83(19) . . ?
C12 Pt1 Se2 88.40(19) . . ?
C8 Pt1 Se2 158.4(3) . . ?
C11 Pt1 Se2 91.1(2) . . ?
C7 Pt1 Se2 164.1(2) . . ?
Se1 Pt1 Se2 92.76(3) . . ?
C12 Pt1 Au2 91.7(2) . . ?
C8 Pt1 Au2 130.4(3) . . ?
C11 Pt1 Au2 126.3(2) . . ?
C7 Pt1 Au2 98.1(2) . . ?
Se1 Pt1 Au2 71.99(2) . . ?
Se2 Pt1 Au2 70.20(2) . . ?
C12 Pt1 Au1 126.7(2) . . ?
C8 Pt1 Au1 88.4(2) . . ?
C11 Pt1 Au1 93.7(3) . . ?
C7 Pt1 Au1 123.9(2) . . ?
Se1 Pt1 Au1 70.33(2) . . ?
Se2 Pt1 Au1 72.04(2) . . ?
Au2 Pt1 Au1 124.130(11) . . ?
C1 Au1 Cl1 167.8(2) . . ?
C1 Au1 W1 43.3(2) . . ?
Cl1 Au1 W1 148.85(6) . . ?
C1 Au1 Pt1 71.8(2) . . ?
Cl1 Au1 Pt1 95.99(6) . . ?
W1 Au1 Pt1 115.152(13) . . ?
C1 W1 C3 72.4(3) . . ?
C1 W1 C4 76.1(3) . . ?
C3 W1 C4 91.3(3) . . ?
C1 W1 N3 119.4(3) . . ?
C3 W1 N3 168.0(2) . . ?
C4 W1 N3 89.7(3) . . ?
C1 W1 N5 115.5(2) . . ?
C3 W1 N5 93.4(3) . . ?
C4 W1 N5 168.4(3) . . ?
N3 W1 N5 83.6(2) . . ?
C1 W1 N1 151.3(3) . . ?
C3 W1 N1 84.6(3) . . ?
C4 W1 N1 87.7(3) . . ?
N3 W1 N1 83.5(2) . . ?
N5 W1 N1 82.1(2) . . ?
C1 W1 Au1 45.7(2) . . ?
C3 W1 Au1 106.48(19) . . ?
C4 W1 Au1 104.9(2) . . ?
N3 W1 Au1 84.83(14) . . ?
N5 W1 Au1 83.96(13) . . ?
N1 W1 Au1 162.72(18) . . ?
C2 Au2 Cl2 167.7(2) . . ?
C2 Au2 W2 42.7(2) . . ?
Cl2 Au2 W2 149.67(6) . . ?
C2 Au2 Pt1 74.0(2) . . ?
Cl2 Au2 Pt1 93.80(6) . . ?
W2 Au2 Pt1 116.294(14) . . ?
C2 W2 C6 76.3(3) . . ?
C2 W2 C5 76.0(3) . . ?
C6 W2 C5 93.6(3) . . ?
C2 W2 N11 115.7(3) . . ?
C6 W2 N11 168.0(3) . . ?
C5 W2 N11 89.7(3) . . ?
C2 W2 N9 115.8(2) . . ?
C6 W2 N9 89.5(3) . . ?
C5 W2 N9 168.2(3) . . ?
N11 W2 N9 85.0(2) . . ?
C2 W2 N7 153.1(3) . . ?
C6 W2 N7 86.3(3) . . ?
C5 W2 N7 85.0(3) . . ?
N11 W2 N7 82.6(2) . . ?
N9 W2 N7 83.9(2) . . ?
C2 W2 Au2 46.3(2) . . ?
C6 W2 Au2 108.6(2) . . ?
C5 W2 Au2 106.0(2) . . ?
N11 W2 Au2 81.41(15) . . ?
N9 W2 Au2 83.61(14) . . ?
N7 W2 Au2 160.45(18) . . ?
C1 Se1 Pt1 97.6(2) . . ?
C2 Se2 Pt1 98.7(2) . . ?
Se1 C1 W1 148.8(4) . . ?
Se1 C1 Au1 120.2(3) . . ?
W1 C1 Au1 91.0(3) . . ?
Se2 C2 W2 152.2(4) . . ?
Se2 C2 Au2 116.6(3) . . ?
W2 C2 Au2 91.1(3) . . ?
C26 N3 N4 104.5(6) . . ?
C26 N3 W1 135.2(5) . . ?
N4 N3 W1 119.8(4) . . ?
C31 N11 N12 106.2(7) . . ?
C31 N11 W2 134.4(6) . . ?
N12 N11 W2 119.4(4) . . ?
C21 N5 N6 106.2(6) . . ?
C21 N5 W1 133.5(6) . . ?
N6 N5 W1 120.2(4) . . ?
C38 N10 N9 110.6(6) . . ?
C38 N10 B2 128.2(7) . . ?
N9 N10 B2 121.3(6) . . ?
C36 N9 N10 106.4(6) . . ?
C36 N9 W2 133.7(6) . . ?
N10 N9 W2 119.3(4) . . ?
C18 N2 N1 108.5(6) . . ?
C18 N2 B1 130.1(7) . . ?
N1 N2 B1 121.4(6) . . ?
O1 C4 W1 178.7(7) . . ?
C23 N6 N5 110.3(6) . . ?
C23 N6 B1 129.8(7) . . ?
N5 N6 B1 119.6(5) . . ?
C28 N4 N3 110.9(6) . . ?
C28 N4 B1 129.2(7) . . ?
N3 N4 B1 119.9(6) . . ?
O3 C5 W2 178.1(6) . . ?
C41 N7 N8 107.6(6) . . ?
C41 N7 W2 134.0(6) . . ?
N8 N7 W2 117.2(4) . . ?
O2 C3 W1 176.4(6) . . ?
C16 N1 N2 107.4(6) . . ?
C16 N1 W1 133.3(6) . . ?
N2 N1 W1 118.6(4) . . ?
C43 N8 N7 109.5(6) . . ?
C43 N8 B2 127.6(8) . . ?
N7 N8 B2 122.8(6) . . ?
C11 C12 C13 125.4(7) . . ?
C11 C12 Pt1 72.1(4) . . ?
C13 C12 Pt1 107.1(5) . . ?
C11 C12 H12 114.5 . . ?
C13 C12 H12 114.5 . . ?
Pt1 C12 H12 114.5 . . ?
C33 N12 N11 109.4(6) . . ?
C33 N12 B2 129.5(8) . . ?
N11 N12 B2 119.9(7) . . ?
O4 C6 W2 178.2(7) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C8 C7 C14 124.4(8) . . ?
C8 C7 Pt1 71.5(4) . . ?
C14 C7 Pt1 111.5(5) . . ?
C8 C7 H7 113.9 . . ?
C14 C7 H7 113.9 . . ?
Pt1 C7 H7 113.9 . . ?
C7 C8 C9 128.8(8) . . ?
C7 C8 Pt1 72.1(4) . . ?
C9 C8 Pt1 105.8(5) . . ?
C7 C8 H8 113.5 . . ?
C9 C8 H8 113.5 . . ?
Pt1 C8 H8 113.5 . . ?
C12 C11 C10 126.6(8) . . ?
C12 C11 Pt1 71.7(4) . . ?
C10 C11 Pt1 110.1(5) . . ?
C12 C11 H11 113.5 . . ?
C10 C11 H11 113.5 . . ?
Pt1 C11 H11 113.5 . . ?
N3 C26 C27 110.5(7) . . ?
N3 C26 C25 121.4(8) . . ?
C27 C26 C25 128.1(7) . . ?
N11 C31 C32 109.6(7) . . ?
N11 C31 C30 122.5(8) . . ?
C32 C31 C30 127.9(8) . . ?
C17 C18 N2 108.6(7) . . ?
C17 C18 C19 129.5(7) . . ?
N2 C18 C19 121.8(7) . . ?
N9 C36 C37 108.7(8) . . ?
N9 C36 C35 122.5(7) . . ?
C37 C36 C35 128.6(7) . . ?
N10 C38 C37 106.5(8) . . ?
N10 C38 C39 123.7(7) . . ?
C37 C38 C39 129.7(7) . . ?
N5 C21 C22 109.5(8) . . ?
N5 C21 C20 121.8(7) . . ?
C22 C21 C20 128.7(7) . . ?
N4 B1 N2 109.5(6) . . ?
N4 B1 N6 108.8(5) . . ?
N2 B1 N6 107.4(6) . . ?
N4 B1 H1 110.3 . . ?
N2 B1 H1 110.3 . . ?
N6 B1 H1 110.3 . . ?
C12 C13 C14 115.2(7) . . ?
C12 C13 H13A 108.5 . . ?
C14 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C33 C32 C31 106.7(7) . . ?
C33 C32 H32 126.7 . . ?
C31 C32 H32 126.7 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C23 C22 106.9(8) . . ?
N6 C23 C24 123.5(7) . . ?
C22 C23 C24 129.6(7) . . ?
C23 C22 C21 107.2(7) . . ?
C23 C22 H22 126.4 . . ?
C21 C22 H22 126.4 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C27 C28 107.6(7) . . ?
C26 C27 H27 126.2 . . ?
C28 C27 H27 126.2 . . ?
N1 C16 C17 107.6(7) . . ?
N1 C16 C15 123.8(7) . . ?
C17 C16 C15 128.6(7) . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N8 C43 C42 107.6(8) . . ?
N8 C43 C44 122.8(8) . . ?
C42 C43 C44 129.7(7) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C18 C17 C16 107.9(7) . . ?
C18 C17 H17 126.0 . . ?
C16 C17 H17 126.0 . . ?
C38 C37 C36 107.8(7) . . ?
C38 C37 H37 126.1 . . ?
C36 C37 H37 126.1 . . ?
N4 C28 C27 106.6(8) . . ?
N4 C28 C29 122.5(7) . . ?
C27 C28 C29 130.9(7) . . ?
Cl4 C48 Cl3 112.5(4) . . ?
Cl4 C48 H48A 109.1 . . ?
Cl3 C48 H48A 109.1 . . ?
Cl4 C48 H48B 109.1 . . ?
Cl3 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N12 C33 C32 108.1(8) . . ?
N12 C33 C34 122.0(7) . . ?
C32 C33 C34 129.9(8) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C11 C10 C9 112.8(6) . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C43 C42 C41 107.3(7) . . ?
C43 C42 H42 126.4 . . ?
C41 C42 H42 126.4 . . ?
N7 C41 C42 108.1(8) . . ?
N7 C41 C40 124.5(7) . . ?
C42 C41 C40 127.3(7) . . ?
N10 B2 N8 108.3(7) . . ?
N10 B2 N12 108.6(6) . . ?
N8 B2 N12 107.0(6) . . ?
N10 B2 H2 110.9 . . ?
N8 B2 H2 110.9 . . ?
N12 B2 H2 110.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C9 C10 113.9(7) . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C7 C14 C13 111.9(6) . . ?
C7 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C7 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl9 C45 Cl10 114.4(6) . . ?
Cl9 C45 H45A 108.7 . . ?
Cl10 C45 H45A 108.7 . . ?
Cl9 C45 H45B 108.7 . . ?
Cl10 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
Cl8 C46 Cl7 112.2(5) . . ?
Cl8 C46 H46A 109.2 . . ?
Cl7 C46 H46A 109.2 . . ?
Cl8 C46 H46B 109.2 . . ?
Cl7 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
Cl6 C47 Cl5 113.0(6) . . ?
Cl6 C47 H47A 109.0 . . ?
Cl5 C47 H47A 109.0 . . ?
Cl6 C47 H47B 109.0 . . ?
Cl5 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_refine_diff_density_max         1.477
_refine_diff_density_min         -1.779
_refine_diff_density_rms         0.218


