# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1921212'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-08-29 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         'C52 H44 B2 Co4 N12 O16 W2, 3(C H Cl3)'
_chemical_formula_sum            'C55 H47 B2 Cl9 Co4 N12 O16 W2'
_chemical_formula_weight         2076.13

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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   16.6652(2)
_cell_length_b                   24.3296(2)
_cell_length_c                   19.8424(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.2380(10)
_cell_angle_gamma                90
_cell_volume                     7724.31(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    26631
_cell_measurement_theta_min      4.5340
_cell_measurement_theta_max      73.6570

_exptl_crystal_description       block
_exptl_crystal_colour            'intense red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_F_000             4032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    15.347
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.21202
_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            59526
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.312
_diffrn_reflns_theta_max         73.828
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15521
_reflns_number_gt                14270
_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.
 
 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    '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)+(0.0574P)²+17.0234P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15521
_refine_ls_number_parameters     941
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0993
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.003
_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 0.78936(2) 0.38292(2) 0.65385(2) 0.02144(6) Uani 1 1 d . . . . .
W2 W 0.44161(2) 0.46076(2) 0.75847(2) 0.02138(6) Uani 1 1 d . . . . .
Co4 Co 0.65684(4) 0.59791(3) 0.80131(3) 0.02403(13) Uani 1 1 d . . . . .
Co3 Co 0.66415(4) 0.55038(3) 0.91242(3) 0.02433(13) Uani 1 1 d . . . . .
Co1 Co 0.85798(4) 0.44514(3) 0.89343(3) 0.02517(14) Uani 1 1 d . . . . .
Co2 Co 0.88863(4) 0.52053(3) 0.82194(3) 0.02512(14) Uani 1 1 d . . . . .
Cl2 Cl 0.34446(14) 0.31222(9) 0.92144(10) 0.0796(5) Uani 1 1 d . . . . .
Cl3 Cl 0.49351(16) 0.29973(11) 0.88289(16) 0.1094(10) Uani 1 1 d . . . . .
Cl1 Cl 0.3472(3) 0.24939(9) 0.79851(13) 0.1258(12) Uani 1 1 d . . . . .
O10 O 0.8972(2) 0.49980(15) 1.03169(18) 0.0440(8) Uani 1 1 d . . . . .
N3 N 0.6550(2) 0.39067(14) 0.59620(17) 0.0234(6) Uani 1 1 d . . . . .
N9 N 0.4694(2) 0.37883(13) 0.72086(18) 0.0236(6) Uani 1 1 d . . . . .
O16 O 0.6563(3) 0.60664(15) 0.65378(18) 0.0470(9) Uani 1 1 d . . . . .
N2 N 0.7310(2) 0.31669(14) 0.51011(18) 0.0256(7) Uani 1 1 d . . . . .
O15 O 0.7581(3) 0.35562(16) 0.9281(2) 0.0487(9) Uani 1 1 d . . . . .
O4 O 0.3792(2) 0.57540(15) 0.7957(2) 0.0491(9) Uani 1 1 d . . . . .
N7 N 0.3154(2) 0.42187(14) 0.75476(17) 0.0251(7) Uani 1 1 d . . . . .
O12 O 0.6867(3) 0.45088(15) 0.9997(2) 0.0468(9) Uani 1 1 d . . . . .
O5 O 0.8459(3) 0.60062(16) 0.7069(2) 0.0503(9) Uani 1 1 d . . . . .
O8 O 0.9463(2) 0.59949(15) 0.93858(19) 0.0447(8) Uani 1 1 d . . . . .
N8 N 0.2799(2) 0.38611(13) 0.70075(18) 0.0239(6) Uani 1 1 d . . . . .
N5 N 0.7509(2) 0.29777(14) 0.66850(18) 0.0263(7) Uani 1 1 d . . . . .
N12 N 0.3333(2) 0.42955(14) 0.60695(17) 0.0230(6) Uani 1 1 d . . . . .
N6 N 0.7009(2) 0.26911(14) 0.61305(18) 0.0257(7) Uani 1 1 d . . . . .
N11 N 0.3800(2) 0.47132(14) 0.64511(17) 0.0236(6) Uani 1 1 d . . . . .
N4 N 0.6129(2) 0.34857(14) 0.55466(17) 0.0229(6) Uani 1 1 d . . . . .
O9 O 0.7946(2) 0.67700(15) 0.8533(2) 0.0485(9) Uani 1 1 d . . . . .
N10 N 0.4089(2) 0.34945(13) 0.67359(17) 0.0235(6) Uani 1 1 d . . . . .
O11 O 0.7983(2) 0.61639(16) 1.0064(2) 0.0488(9) Uani 1 1 d . . . . .
O1 O 0.9795(2) 0.36262(17) 0.7291(2) 0.0471(9) Uani 1 1 d . . . . .
N1 N 0.7974(2) 0.34742(14) 0.54953(18) 0.0272(7) Uani 1 1 d . . . . .
C6 C 0.5462(2) 0.49426(15) 0.78196(19) 0.0212(7) Uani 1 1 d . . . . .
O7 O 1.0062(3) 0.37743(18) 0.8961(2) 0.0558(11) Uani 1 1 d . . . . .
O6 O 1.0467(2) 0.48033(18) 0.7997(2) 0.0528(10) Uani 1 1 d . . . . .
O14 O 0.5013(2) 0.66188(15) 0.7830(2) 0.0522(10) Uani 1 1 d . . . . .
O3 O 0.4992(3) 0.4404(2) 0.92086(19) 0.0598(12) Uani 1 1 d . . . . .
C4 C 0.7052(2) 0.52483(15) 0.83404(19) 0.0218(7) Uani 1 1 d . . . . .
O2 O 0.8542(3) 0.49655(16) 0.6175(2) 0.0569(11) Uani 1 1 d . . . . .
C5 C 0.6201(2) 0.52145(15) 0.81519(19) 0.0218(7) Uani 1 1 d . . . . .
C8 C 0.8281(3) 0.45460(19) 0.6277(2) 0.0340(9) Uani 1 1 d . . . . .
C29 C 0.5982(3) 0.43005(17) 0.5946(2) 0.0251(8) Uani 1 1 d . . . . .
C28 C 0.6199(3) 0.48329(18) 0.6317(2) 0.0323(9) Uani 1 1 d . . . . .
H28A H 0.6744 0.4946 0.6298 0.048 Uiso 1 1 calc R U . . .
H28B H 0.6199 0.4791 0.6798 0.048 Uiso 1 1 calc R U . . .
H28C H 0.5795 0.5106 0.6095 0.048 Uiso 1 1 calc R U . . .
C1 C 0.7930(2) 0.42257(16) 0.7341(2) 0.0221(7) Uani 1 1 d . . . . .
C26 C 0.7390(3) 0.30982(17) 0.4445(2) 0.0287(8) Uani 1 1 d . . . . .
C31 C 0.5320(3) 0.36173(17) 0.5277(2) 0.0261(8) Uani 1 1 d . . . . .
C46 C 0.2627(3) 0.42600(18) 0.7945(2) 0.0284(8) Uani 1 1 d . . . . .
C40 C 0.5255(3) 0.30101(18) 0.6943(2) 0.0307(8) Uani 1 1 d . . . . .
H40 H 0.5639 0.2734 0.6936 0.037 Uiso 1 1 calc R U . . .
C49 C 0.2988(3) 0.44630(18) 0.5402(2) 0.0272(8) Uani 1 1 d . . . . .
C44 C 0.2057(2) 0.36834(18) 0.7074(2) 0.0277(8) Uani 1 1 d . . . . .
C41 C 0.5402(2) 0.34950(17) 0.7333(2) 0.0269(8) Uani 1 1 d . . . . .
C3 C 0.7791(2) 0.49624(16) 0.8304(2) 0.0223(7) Uani 1 1 d . . . . .
C10 C 0.4008(3) 0.5332(2) 0.7818(2) 0.0335(9) Uani 1 1 d . . . . .
C30 C 0.5200(3) 0.41370(18) 0.5518(2) 0.0286(8) Uani 1 1 d . . . . .
H30 H 0.4704 0.4336 0.5416 0.034 Uiso 1 1 calc R U . . .
O13 O 0.5105(3) 0.5930(2) 0.9403(2) 0.0718(15) Uani 1 1 d . . . . .
C2 C 0.8081(2) 0.45885(16) 0.7907(2) 0.0238(7) Uani 1 1 d . . . . .
C47 C 0.2781(3) 0.4609(2) 0.8584(2) 0.0368(10) Uani 1 1 d . . . . .
H47A H 0.3229 0.4455 0.8950 0.055 Uiso 1 1 calc R U . . .
H47B H 0.2284 0.4625 0.8737 0.055 Uiso 1 1 calc R U . . .
H47C H 0.2931 0.4974 0.8477 0.055 Uiso 1 1 calc R U . . .
C16 C 0.8831(3) 0.47885(18) 0.9786(2) 0.0313(9) Uani 1 1 d . . . . .
C22 C 0.6563(3) 0.60090(17) 0.7101(2) 0.0319(9) Uani 1 1 d . . . . .
C7 C 0.9100(3) 0.36858(18) 0.7013(2) 0.0303(8) Uani 1 1 d . . . . .
C25 C 0.8118(3) 0.3352(2) 0.4418(2) 0.0346(9) Uani 1 1 d . . . . .
H25 H 0.8335 0.3368 0.4034 0.042 Uiso 1 1 calc R U . . .
C52 C 0.4146(3) 0.56843(18) 0.6249(2) 0.0342(9) Uani 1 1 d . . . . .
H52A H 0.3791 0.5904 0.6447 0.051 Uiso 1 1 calc R U . . .
H52B H 0.4241 0.5872 0.5852 0.051 Uiso 1 1 calc R U . . .
H52C H 0.4671 0.5624 0.6595 0.051 Uiso 1 1 calc R U . . .
C15 C 0.7944(3) 0.39060(19) 0.9133(2) 0.0332(9) Uani 1 1 d . . . . .
C51 C 0.3737(3) 0.51465(17) 0.6018(2) 0.0266(8) Uani 1 1 d . . . . .
C32 C 0.4709(3) 0.3252(2) 0.4784(2) 0.0351(9) Uani 1 1 d . . . . .
H32A H 0.4838 0.3239 0.4342 0.053 Uiso 1 1 calc R U . . .
H32B H 0.4154 0.3393 0.4714 0.053 Uiso 1 1 calc R U . . .
H32C H 0.4743 0.2888 0.4978 0.053 Uiso 1 1 calc R U . . .
C45 C 0.1928(3) 0.39282(18) 0.7662(2) 0.0311(9) Uani 1 1 d . . . . .
H45 H 0.1469 0.3882 0.7836 0.037 Uiso 1 1 calc R U . . .
C24 C 0.8463(3) 0.35789(19) 0.5074(2) 0.0322(9) Uani 1 1 d . . . . .
C42 C 0.6201(3) 0.3678(2) 0.7842(3) 0.0348(9) Uani 1 1 d . . . . .
H42A H 0.6385 0.4014 0.7679 0.052 Uiso 1 1 calc R U . . .
H42B H 0.6620 0.3400 0.7880 0.052 Uiso 1 1 calc R U . . .
H42C H 0.6112 0.3738 0.8294 0.052 Uiso 1 1 calc R U . . .
C9 C 0.4769(3) 0.4457(2) 0.8606(2) 0.0376(10) Uani 1 1 d . . . . .
C14 C 0.9497(3) 0.4031(2) 0.8956(2) 0.0365(10) Uani 1 1 d . . . . .
C17 C 0.7479(3) 0.59089(19) 0.9706(2) 0.0337(9) Uani 1 1 d . . . . .
C39 C 0.4422(3) 0.30243(17) 0.6571(2) 0.0276(8) Uani 1 1 d . . . . .
C34 C 0.7735(3) 0.26282(17) 0.7228(2) 0.0286(8) Uani 1 1 d . . . . .
C21 C 0.7417(3) 0.64712(17) 0.8340(2) 0.0321(9) Uani 1 1 d . . . . .
C13 C 0.9245(3) 0.57000(18) 0.8929(2) 0.0298(8) Uani 1 1 d . . . . .
C50 C 0.3234(3) 0.49991(18) 0.5350(2) 0.0311(9) Uani 1 1 d . . . . .
H50 H 0.3093 0.5219 0.4951 0.037 Uiso 1 1 calc R U . . .
C48 C 0.2442(3) 0.4098(2) 0.4856(2) 0.0401(11) Uani 1 1 d . . . . .
H48A H 0.2696 0.3742 0.4877 0.060 Uiso 1 1 calc R U . . .
H48B H 0.2375 0.4255 0.4400 0.060 Uiso 1 1 calc R U . . .
H48C H 0.1905 0.4063 0.4941 0.060 Uiso 1 1 calc R U . . .
C20 C 0.5607(3) 0.63786(18) 0.7911(2) 0.0328(9) Uani 1 1 d . . . . .
C35 C 0.7367(3) 0.21230(18) 0.7026(2) 0.0334(9) Uani 1 1 d . . . . .
H35 H 0.7413 0.1811 0.7305 0.040 Uiso 1 1 calc R U . . .
C11 C 0.8607(3) 0.56942(19) 0.7498(2) 0.0342(9) Uani 1 1 d . . . . .
C27 C 0.6746(3) 0.2795(2) 0.3886(2) 0.0387(10) Uani 1 1 d . . . . .
H27A H 0.6711 0.2422 0.4031 0.058 Uiso 1 1 calc R U . . .
H27B H 0.6903 0.2801 0.3456 0.058 Uiso 1 1 calc R U . . .
H27C H 0.6212 0.2970 0.3814 0.058 Uiso 1 1 calc R U . . .
C33 C 0.8312(3) 0.2797(2) 0.7922(2) 0.0361(10) Uani 1 1 d . . . . .
H33A H 0.8878 0.2791 0.7895 0.054 Uiso 1 1 calc R U . . .
H33B H 0.8254 0.2546 0.8279 0.054 Uiso 1 1 calc R U . . .
H33C H 0.8172 0.3162 0.8035 0.054 Uiso 1 1 calc R U . . .
C19 C 0.5692(3) 0.5774(2) 0.9306(2) 0.0408(11) Uani 1 1 d . . . . .
C36 C 0.6917(3) 0.21714(17) 0.6329(2) 0.0307(9) Uani 1 1 d . . . . .
C43 C 0.1516(3) 0.3286(2) 0.6577(3) 0.0411(11) Uani 1 1 d . . . . .
H43A H 0.1337 0.3448 0.6117 0.062 Uiso 1 1 calc R U . . .
H43B H 0.1036 0.3199 0.6734 0.062 Uiso 1 1 calc R U . . .
H43C H 0.1826 0.2957 0.6559 0.062 Uiso 1 1 calc R U . . .
C18 C 0.6764(3) 0.48872(19) 0.9652(2) 0.0317(9) Uani 1 1 d . . . . .
C12 C 0.9865(3) 0.49561(19) 0.8076(2) 0.0340(9) Uani 1 1 d . . . . .
B2 B 0.3224(3) 0.37473(18) 0.6425(2) 0.0236(8) Uani 1 1 d . . . . .
H2 H 0.2877 0.3497 0.6077 0.028 Uiso 1 1 calc R U . . .
C38 C 0.3908(3) 0.26057(18) 0.6084(2) 0.0354(9) Uani 1 1 d . . . . .
H38A H 0.3522 0.2438 0.6301 0.053 Uiso 1 1 calc R U . . .
H38B H 0.4269 0.2329 0.5983 0.053 Uiso 1 1 calc R U . . .
H38C H 0.3605 0.2782 0.5655 0.053 Uiso 1 1 calc R U . . .
B1 B 0.6617(3) 0.29789(18) 0.5418(2) 0.0242(8) Uani 1 1 d . . . . .
H1 H 0.6240 0.2725 0.5096 0.029 Uiso 1 1 calc R U . . .
C37 C 0.6412(4) 0.17532(19) 0.5839(3) 0.0435(11) Uani 1 1 d . . . . .
H37A H 0.5842 0.1875 0.5676 0.065 Uiso 1 1 calc R U . . .
H37B H 0.6434 0.1409 0.6080 0.065 Uiso 1 1 calc R U . . .
H37C H 0.6635 0.1707 0.5446 0.065 Uiso 1 1 calc R U . . .
C23 C 0.9272(3) 0.3892(2) 0.5323(3) 0.0469(13) Uani 1 1 d . . . . .
H23A H 0.9561 0.3779 0.5792 0.070 Uiso 1 1 calc R U . . .
H23B H 0.9155 0.4279 0.5320 0.070 Uiso 1 1 calc R U . . .
H23C H 0.9614 0.3819 0.5017 0.070 Uiso 1 1 calc R U . . .
C55 C 0.3822(6) 0.3044(3) 0.8501(4) 0.077(2) Uani 1 1 d . . . . .
H55 H 0.3685 0.3376 0.8212 0.092 Uiso 1 1 calc R U . . .
C53 C 0.1175(5) 0.5221(3) 0.6699(5) 0.076(2) Uani 1 1 d . . . . .
H53 H 0.1252 0.4889 0.6990 0.091 Uiso 1 1 calc R U . A 1
Cl12 Cl 0.1907(3) 0.5200(2) 0.6261(3) 0.0867(19) Uani 0.461(5) 1 d . . P B 1
Cl10 Cl 0.0208(2) 0.5261(3) 0.6313(3) 0.0898(17) Uani 0.461(5) 1 d . . P B 1
Cl8 Cl 0.1473(4) 0.5824(2) 0.7324(3) 0.104(2) Uani 0.461(5) 1 d . . P B 1
Cl11 Cl 0.1028(5) 0.4845(2) 0.5826(3) 0.131(2) Uani 0.539(5) 1 d . . P B 2
Cl9 Cl 0.0340(3) 0.5711(3) 0.6481(3) 0.108(2) Uani 0.539(5) 1 d . . P B 2
Cl7 Cl 0.2075(2) 0.5486(2) 0.6885(4) 0.119(3) Uani 0.539(5) 1 d . . P B 2
C54 C 1.1032(6) 0.7041(6) 0.8883(7) 0.151(7) Uani 1 1 d . . . C 2
H54 H 1.1490 0.7277 0.8835 0.181 Uiso 1 1 calc R U . C 2
Cl4 Cl 1.0131(2) 0.70406(19) 0.80761(18) 0.1540(15) Uani 1 1 d . . . C 2
Cl6 Cl 1.13160(14) 0.62931(12) 0.89295(14) 0.0979(8) Uani 1 1 d . . . C 2
Cl5 Cl 1.0708(3) 0.72078(14) 0.9561(2) 0.1616(16) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C1 1.849(4) . ?
W1 C8 1.979(5) . ?
W1 C7 1.998(4) . ?
W1 N5 2.212(3) . ?
W1 N3 2.220(3) . ?
W1 N1 2.281(3) . ?
W2 C6 1.862(4) . ?
W2 C9 1.979(5) . ?
W2 C10 1.991(5) . ?
W2 N11 2.211(3) . ?
W2 N9 2.222(3) . ?
W2 N7 2.288(3) . ?
Co4 C22 1.809(5) . ?
Co4 C21 1.828(4) . ?
Co4 C20 1.836(4) . ?
Co4 C4 1.985(4) . ?
Co4 C5 2.001(4) . ?
Co4 Co3 2.4623(9) . ?
Co3 C18 1.808(5) . ?
Co3 C17 1.830(5) . ?
Co3 C19 1.840(5) . ?
Co3 C4 1.967(4) . ?
Co3 C5 1.991(4) . ?
Co1 C15 1.809(5) . ?
Co1 C16 1.819(4) . ?
Co1 C14 1.830(5) . ?
Co1 C3 1.980(4) . ?
Co1 C2 2.003(4) . ?
Co1 Co2 2.4582(10) . ?
Co2 C11 1.819(5) . ?
Co2 C13 1.821(4) . ?
Co2 C12 1.834(5) . ?
Co2 C3 1.970(4) . ?
Co2 C2 1.993(4) . ?
Cl2 C55 1.713(7) . ?
Cl3 C55 1.789(9) . ?
Cl1 C55 1.687(9) . ?
O10 C16 1.133(6) . ?
N3 C29 1.341(5) . ?
N3 N4 1.378(4) . ?
N9 C41 1.341(5) . ?
N9 N10 1.370(5) . ?
O16 C22 1.127(6) . ?
N2 C26 1.356(5) . ?
N2 N1 1.383(5) . ?
N2 B1 1.531(5) . ?
O15 C15 1.130(6) . ?
O4 C10 1.146(6) . ?
N7 C46 1.339(5) . ?
N7 N8 1.379(5) . ?
O12 C18 1.132(6) . ?
O5 C11 1.115(6) . ?
O8 C13 1.134(6) . ?
N8 C44 1.350(5) . ?
N8 B2 1.540(5) . ?
N5 C34 1.341(5) . ?
N5 N6 1.370(5) . ?
N12 C49 1.352(5) . ?
N12 N11 1.372(5) . ?
N12 B2 1.543(5) . ?
N6 C36 1.346(5) . ?
N6 B1 1.549(5) . ?
N11 C51 1.345(5) . ?
N4 C31 1.343(5) . ?
N4 B1 1.538(5) . ?
O9 C21 1.125(6) . ?
N10 C39 1.351(5) . ?
N10 B2 1.530(5) . ?
O11 C17 1.124(6) . ?
O1 C7 1.144(6) . ?
N1 C24 1.345(5) . ?
C6 C5 1.391(5) . ?
O7 C14 1.127(6) . ?
O6 C12 1.123(6) . ?
O14 C20 1.121(6) . ?
O3 C9 1.156(6) . ?
C4 C5 1.364(5) . ?
C4 C3 1.433(5) . ?
O2 C8 1.149(6) . ?
C29 C30 1.399(6) . ?
C29 C28 1.484(6) . ?
C1 C2 1.394(5) . ?
C26 C25 1.376(6) . ?
C26 C27 1.503(6) . ?
C31 C30 1.385(6) . ?
C31 C32 1.492(6) . ?
C46 C45 1.399(6) . ?
C46 C47 1.488(6) . ?
C40 C39 1.378(6) . ?
C40 C41 1.395(6) . ?
C49 C50 1.379(6) . ?
C49 C48 1.496(6) . ?
C44 C45 1.380(6) . ?
C44 C43 1.490(6) . ?
C41 C42 1.497(6) . ?
C3 C2 1.376(6) . ?
O13 C19 1.115(6) . ?
C25 C24 1.384(6) . ?
C52 C51 1.487(6) . ?
C51 C50 1.403(6) . ?
C24 C23 1.506(7) . ?
C39 C38 1.497(6) . ?
C34 C35 1.382(6) . ?
C34 C33 1.499(6) . ?
C35 C36 1.381(6) . ?
C36 C37 1.494(6) . ?
C53 Cl7 1.579(9) . ?
C53 Cl10 1.581(9) . ?
C53 Cl12 1.686(8) . ?
C53 Cl9 1.791(8) . ?
C53 Cl8 1.896(10) . ?
C53 Cl11 1.913(11) . ?
C54 Cl5 1.636(13) . ?
C54 Cl4 1.863(14) . ?
C54 Cl6 1.877(14) . ?

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 C8 80.29(18) . . ?
C1 W1 C7 84.23(17) . . ?
C8 W1 C7 85.28(19) . . ?
C1 W1 N5 108.45(15) . . ?
C8 W1 N5 171.09(16) . . ?
C7 W1 N5 93.73(16) . . ?
C1 W1 N3 100.65(14) . . ?
C8 W1 N3 98.43(16) . . ?
C7 W1 N3 174.27(15) . . ?
N5 W1 N3 81.93(12) . . ?
C1 W1 N1 169.53(15) . . ?
C8 W1 N1 89.41(16) . . ?
C7 W1 N1 93.11(15) . . ?
N5 W1 N1 81.80(13) . . ?
N3 W1 N1 82.61(12) . . ?
C6 W2 C9 80.53(17) . . ?
C6 W2 C10 84.90(17) . . ?
C9 W2 C10 87.1(2) . . ?
C6 W2 N11 109.88(14) . . ?
C9 W2 N11 169.49(16) . . ?
C10 W2 N11 92.42(16) . . ?
C6 W2 N9 102.02(14) . . ?
C9 W2 N9 98.46(18) . . ?
C10 W2 N9 171.73(16) . . ?
N11 W2 N9 81.02(12) . . ?
C6 W2 N7 167.63(14) . . ?
C9 W2 N7 87.91(15) . . ?
C10 W2 N7 90.16(16) . . ?
N11 W2 N7 81.60(12) . . ?
N9 W2 N7 83.93(12) . . ?
C22 Co4 C21 96.7(2) . . ?
C22 Co4 C20 96.2(2) . . ?
C21 Co4 C20 104.9(2) . . ?
C22 Co4 C4 104.56(17) . . ?
C21 Co4 C4 105.51(18) . . ?
C20 Co4 C4 140.56(19) . . ?
C22 Co4 C5 105.00(17) . . ?
C21 Co4 C5 142.74(18) . . ?
C20 Co4 C5 102.49(18) . . ?
C4 Co4 C5 40.02(16) . . ?
C22 Co4 Co3 154.15(14) . . ?
C21 Co4 Co3 98.62(14) . . ?
C20 Co4 Co3 99.83(16) . . ?
C4 Co4 Co3 51.13(11) . . ?
C5 Co4 Co3 51.73(11) . . ?
C18 Co3 C17 98.0(2) . . ?
C18 Co3 C19 98.5(2) . . ?
C17 Co3 C19 103.3(2) . . ?
C18 Co3 C4 100.81(18) . . ?
C17 Co3 C4 107.25(19) . . ?
C19 Co3 C4 140.92(19) . . ?
C18 Co3 C5 102.65(17) . . ?
C17 Co3 C5 144.18(19) . . ?
C19 Co3 C5 102.25(19) . . ?
C4 Co3 C5 40.32(16) . . ?
C18 Co3 Co4 151.33(14) . . ?
C17 Co3 Co4 98.63(15) . . ?
C19 Co3 Co4 100.22(16) . . ?
C4 Co3 Co4 51.79(11) . . ?
C5 Co3 Co4 52.10(11) . . ?
C15 Co1 C16 97.2(2) . . ?
C15 Co1 C14 96.9(2) . . ?
C16 Co1 C14 104.9(2) . . ?
C15 Co1 C3 105.81(18) . . ?
C16 Co1 C3 104.10(18) . . ?
C14 Co1 C3 140.25(19) . . ?
C15 Co1 C2 104.03(18) . . ?
C16 Co1 C2 142.46(18) . . ?
C14 Co1 C2 102.90(19) . . ?
C3 Co1 C2 40.43(16) . . ?
C15 Co1 Co2 154.42(14) . . ?
C16 Co1 Co2 99.74(15) . . ?
C14 Co1 Co2 97.12(17) . . ?
C3 Co1 Co2 51.33(11) . . ?
C2 Co1 Co2 51.85(11) . . ?
C11 Co2 C13 97.6(2) . . ?
C11 Co2 C12 97.9(2) . . ?
C13 Co2 C12 103.0(2) . . ?
C11 Co2 C3 102.92(18) . . ?
C13 Co2 C3 104.13(18) . . ?
C12 Co2 C3 143.03(19) . . ?
C11 Co2 C2 104.21(18) . . ?
C13 Co2 C2 141.72(18) . . ?
C12 Co2 C2 104.68(19) . . ?
C3 Co2 C2 40.64(16) . . ?
C11 Co2 Co1 153.30(15) . . ?
C13 Co2 Co1 97.08(14) . . ?
C12 Co2 Co1 100.37(15) . . ?
C3 Co2 Co1 51.69(11) . . ?
C2 Co2 Co1 52.21(11) . . ?
C29 N3 N4 106.2(3) . . ?
C29 N3 W1 132.6(3) . . ?
N4 N3 W1 121.1(2) . . ?
C41 N9 N10 106.8(3) . . ?
C41 N9 W2 132.1(3) . . ?
N10 N9 W2 121.0(2) . . ?
C26 N2 N1 109.4(3) . . ?
C26 N2 B1 130.2(4) . . ?
N1 N2 B1 120.4(3) . . ?
C46 N7 N8 107.2(3) . . ?
C46 N7 W2 134.3(3) . . ?
N8 N7 W2 118.5(2) . . ?
C44 N8 N7 109.4(3) . . ?
C44 N8 B2 129.9(4) . . ?
N7 N8 B2 120.6(3) . . ?
C34 N5 N6 107.1(3) . . ?
C34 N5 W1 132.3(3) . . ?
N6 N5 W1 120.3(3) . . ?
C49 N12 N11 109.8(3) . . ?
C49 N12 B2 129.5(3) . . ?
N11 N12 B2 120.6(3) . . ?
C36 N6 N5 109.7(3) . . ?
C36 N6 B1 129.7(4) . . ?
N5 N6 B1 120.6(3) . . ?
C51 N11 N12 107.3(3) . . ?
C51 N11 W2 132.2(3) . . ?
N12 N11 W2 120.4(2) . . ?
C31 N4 N3 110.3(3) . . ?
C31 N4 B1 130.1(3) . . ?
N3 N4 B1 119.4(3) . . ?
C39 N10 N9 109.5(3) . . ?
C39 N10 B2 130.3(4) . . ?
N9 N10 B2 119.7(3) . . ?
C24 N1 N2 106.2(3) . . ?
C24 N1 W1 133.8(3) . . ?
N2 N1 W1 118.5(2) . . ?
C5 C6 W2 165.9(3) . . ?
C5 C4 C3 143.0(4) . . ?
C5 C4 Co3 70.8(2) . . ?
C3 C4 Co3 133.4(3) . . ?
C5 C4 Co4 70.6(2) . . ?
C3 C4 Co4 134.0(3) . . ?
Co3 C4 Co4 77.08(14) . . ?
C4 C5 C6 150.9(4) . . ?
C4 C5 Co3 68.9(2) . . ?
C6 C5 Co3 131.7(3) . . ?
C4 C5 Co4 69.4(2) . . ?
C6 C5 Co4 129.9(3) . . ?
Co3 C5 Co4 76.16(14) . . ?
O2 C8 W1 175.1(4) . . ?
N3 C29 C30 110.0(4) . . ?
N3 C29 C28 122.6(4) . . ?
C30 C29 C28 127.3(4) . . ?
C2 C1 W1 168.2(3) . . ?
N2 C26 C25 107.9(4) . . ?
N2 C26 C27 121.8(4) . . ?
C25 C26 C27 130.3(4) . . ?
N4 C31 C30 107.8(4) . . ?
N4 C31 C32 122.9(4) . . ?
C30 C31 C32 129.3(4) . . ?
N7 C46 C45 109.3(4) . . ?
N7 C46 C47 124.0(4) . . ?
C45 C46 C47 126.7(4) . . ?
C39 C40 C41 105.7(4) . . ?
N12 C49 C50 107.7(4) . . ?
N12 C49 C48 122.4(4) . . ?
C50 C49 C48 129.9(4) . . ?
N8 C44 C45 107.9(4) . . ?
N8 C44 C43 123.0(4) . . ?
C45 C44 C43 129.1(4) . . ?
N9 C41 C40 109.8(4) . . ?
N9 C41 C42 122.5(4) . . ?
C40 C41 C42 127.7(4) . . ?
C2 C3 C4 142.6(4) . . ?
C2 C3 Co2 70.6(2) . . ?
C4 C3 Co2 133.5(3) . . ?
C2 C3 Co1 70.7(2) . . ?
C4 C3 Co1 134.5(3) . . ?
Co2 C3 Co1 76.97(14) . . ?
O4 C10 W2 178.4(4) . . ?
C31 C30 C29 105.7(4) . . ?
C3 C2 C1 149.9(4) . . ?
C3 C2 Co2 68.8(2) . . ?
C1 C2 Co2 133.0(3) . . ?
C3 C2 Co1 68.9(2) . . ?
C1 C2 Co1 130.1(3) . . ?
Co2 C2 Co1 75.93(14) . . ?
O10 C16 Co1 178.8(4) . . ?
O16 C22 Co4 175.2(4) . . ?
O1 C7 W1 177.2(4) . . ?
C26 C25 C24 106.4(4) . . ?
O15 C15 Co1 176.6(4) . . ?
N11 C51 C50 108.8(4) . . ?
N11 C51 C52 123.1(4) . . ?
C50 C51 C52 128.1(4) . . ?
C44 C45 C46 106.2(4) . . ?
N1 C24 C25 110.1(4) . . ?
N1 C24 C23 122.3(4) . . ?
C25 C24 C23 127.6(4) . . ?
O3 C9 W2 175.5(5) . . ?
O7 C14 Co1 179.1(5) . . ?
O11 C17 Co3 178.9(5) . . ?
N10 C39 C40 108.2(4) . . ?
N10 C39 C38 122.2(4) . . ?
C40 C39 C38 129.6(4) . . ?
N5 C34 C35 109.2(4) . . ?
N5 C34 C33 121.8(4) . . ?
C35 C34 C33 129.0(4) . . ?
O9 C21 Co4 178.7(5) . . ?
O8 C13 Co2 177.6(4) . . ?
C49 C50 C51 106.5(4) . . ?
O14 C20 Co4 178.2(5) . . ?
C36 C35 C34 106.7(4) . . ?
O5 C11 Co2 177.4(5) . . ?
O13 C19 Co3 178.2(6) . . ?
N6 C36 C35 107.4(4) . . ?
N6 C36 C37 122.6(4) . . ?
C35 C36 C37 130.0(4) . . ?
O12 C18 Co3 177.5(4) . . ?
O6 C12 Co2 179.2(5) . . ?
N10 B2 N8 110.4(3) . . ?
N10 B2 N12 108.2(3) . . ?
N8 B2 N12 109.0(3) . . ?
N2 B1 N4 108.9(3) . . ?
N2 B1 N6 109.6(3) . . ?
N4 B1 N6 108.6(3) . . ?
Cl1 C55 Cl2 116.4(6) . . ?
Cl1 C55 Cl3 108.5(4) . . ?
Cl2 C55 Cl3 106.8(4) . . ?
Cl10 C53 Cl12 122.6(6) . . ?
Cl7 C53 Cl9 114.0(5) . . ?
Cl10 C53 Cl8 108.3(5) . . ?
Cl12 C53 Cl8 105.4(5) . . ?
Cl7 C53 Cl11 106.3(6) . . ?
Cl9 C53 Cl11 101.9(6) . . ?
Cl5 C54 Cl4 109.6(5) . . ?
Cl5 C54 Cl6 109.6(5) . . ?
Cl4 C54 Cl6 100.0(9) . . ?

_refine_diff_density_max         2.796
_refine_diff_density_min         -1.932
_refine_diff_density_rms         0.124


####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1922672'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-06-12 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C76 H74 Au2 B2 N12 O4 P2 W2, 2(C F3 O3 S), 2(C H2 Cl2)'
_chemical_formula_sum            'C80 H78 Au2 B2 Cl4 F6 N12 O10 P2 S2 W2'
_chemical_formula_weight         2532.65

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   12.8027(7)
_cell_length_b                   13.1649(8)
_cell_length_c                   14.8124(8)
_cell_angle_alpha                66.855(5)
_cell_angle_beta                 80.310(5)
_cell_angle_gamma                76.380(5)
_cell_volume                     2223.0(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    4334
_cell_measurement_theta_min      4.6180
_cell_measurement_theta_max      70.3680

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_F_000             1222
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    13.247
_shelx_estimated_absorpt_T_min   0.318
_shelx_estimated_absorpt_T_max   0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66088
_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            12540
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.565
_diffrn_reflns_theta_max         70.871
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             8149
_reflns_number_gt                5853
_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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0641P)²+1.3080P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8149
_refine_ls_number_parameters     562
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1362
_refine_ls_wR_factor_gt          0.1204
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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
Au1 Au 0.73900(3) 0.71318(3) 0.68249(3) 0.04093(12) Uani 1 1 d . . . . .
W1 W 0.58190(4) 0.58287(4) 0.70373(3) 0.04246(13) Uani 1 1 d . . . . .
P1 P 0.9024(2) 0.72120(18) 0.71786(17) 0.0403(5) Uani 1 1 d . . . . .
Cl1 Cl 0.6464(4) 0.2264(4) 0.6573(4) 0.1058(14) Uani 1 1 d . . . . .
Cl2 Cl 0.6355(5) -0.0028(5) 0.7122(7) 0.189(4) Uani 1 1 d . . . . .
N3 N 0.7347(6) 0.4739(6) 0.6793(6) 0.0403(17) Uani 1 1 d . . . . .
N5 N 0.6235(6) 0.5307(6) 0.8542(5) 0.0353(15) Uani 1 1 d . . . . .
N6 N 0.6869(7) 0.4282(6) 0.8958(6) 0.0451(18) Uani 1 1 d . . . . .
N4 N 0.7630(7) 0.3713(6) 0.7518(7) 0.050(2) Uani 1 1 d . . . . .
O1 O 0.3447(7) 0.7001(8) 0.7446(7) 0.078(3) Uani 1 1 d . . . . .
N2 N 0.5808(8) 0.3360(7) 0.8340(7) 0.055(2) Uani 1 1 d . . . . .
N1 N 0.5186(8) 0.4268(8) 0.7677(7) 0.056(2) Uani 1 1 d . . . . .
O2 O 0.5197(10) 0.6083(11) 0.4978(7) 0.097(3) Uani 1 1 d . . . . .
C13 C 0.6689(9) 0.5167(9) 0.9976(8) 0.053(2) Uani 1 1 d . . . . .
H13 H 0.674713 0.533276 1.051856 0.064 Uiso 1 1 calc R U . . .
C12 C 0.6095(8) 0.5862(8) 0.9165(7) 0.045(2) Uani 1 1 d . . . . .
C14 C 0.7170(9) 0.4190(9) 0.9814(8) 0.053(2) Uani 1 1 d . . . . .
C21 C 0.8926(9) 0.7942(8) 0.8012(7) 0.046(2) Uani 1 1 d . . . . .
C5 C 0.5422(11) 0.5986(11) 0.5720(11) 0.072(3) Uani 1 1 d . . . . .
C34 C 1.0295(9) 0.5495(9) 0.8621(8) 0.052(2) Uani 1 1 d . . . . .
H34 H 1.021644 0.599228 0.894345 0.062 Uiso 1 1 calc R U . . .
C29 C 0.9984(12) 0.9081(9) 0.4373(8) 0.065(3) Uani 1 1 d . . . . .
H29 H 0.965104 0.953024 0.379748 0.079 Uiso 1 1 calc R U . . .
C33 C 0.9807(7) 0.5821(7) 0.7754(7) 0.0399(19) Uani 1 1 d . . . . .
C11 C 0.5405(9) 0.7001(9) 0.8988(8) 0.053(2) Uani 1 1 d . . . . .
H11A H 0.561540 0.751409 0.834918 0.079 Uiso 1 1 calc R U . . .
H11B H 0.549394 0.726573 0.948335 0.079 Uiso 1 1 calc R U . . .
H11C H 0.466220 0.695296 0.901725 0.079 Uiso 1 1 calc R U . . .
C1 C 0.5869(8) 0.7385(9) 0.6325(7) 0.047(2) Uani 1 1 d . . . . .
C26 C 0.9757(9) 0.8456(7) 0.8029(8) 0.048(2) Uani 1 1 d . . . . .
H26 H 1.037689 0.844621 0.760077 0.058 Uiso 1 1 calc R U . . .
C25 C 0.9637(10) 0.8982(8) 0.8703(8) 0.056(3) Uani 1 1 d . . . . .
H25 H 1.019038 0.931976 0.872279 0.067 Uiso 1 1 calc R U . . .
C4 C 0.4302(10) 0.6569(10) 0.7322(9) 0.060(3) Uani 1 1 d . . . . .
C17 C 0.8012(9) 0.4724(10) 0.5994(8) 0.055(3) Uani 1 1 d . . . . .
C37 C 1.0548(10) 0.4001(9) 0.7671(9) 0.059(3) Uani 1 1 d . . . . .
H37 H 1.063750 0.350229 0.734829 0.070 Uiso 1 1 calc R U . . .
C22 C 0.8017(9) 0.7962(9) 0.8670(8) 0.051(2) Uani 1 1 d . . . . .
H22 H 0.746725 0.760616 0.867492 0.062 Uiso 1 1 calc R U . . .
C30 C 1.1056(12) 0.8959(10) 0.4373(9) 0.071(4) Uani 1 1 d . . . . .
H30 H 1.145501 0.933915 0.380412 0.085 Uiso 1 1 calc R U . . .
C18 C 0.8707(11) 0.3741(10) 0.6200(10) 0.065(3) Uani 1 1 d . . . . .
H18 H 0.925706 0.353218 0.577409 0.078 Uiso 1 1 calc R U . . .
C32 C 1.0960(10) 0.7719(9) 0.6081(8) 0.057(3) Uani 1 1 d . . . . .
H32 H 1.129319 0.725184 0.665220 0.068 Uiso 1 1 calc R U . . .
C19 C 0.8450(10) 0.3107(9) 0.7157(10) 0.062(3) Uani 1 1 d . . . . .
C23 C 0.7926(10) 0.8503(10) 0.9313(8) 0.058(3) Uani 1 1 d . . . . .
H23 H 0.730587 0.852054 0.973981 0.070 Uiso 1 1 calc R U . . .
C28 C 0.9366(11) 0.8546(9) 0.5220(8) 0.060(3) Uani 1 1 d . . . . .
H28 H 0.862463 0.864297 0.520640 0.072 Uiso 1 1 calc R U . . .
C2 C 0.5488(9) 0.8475(9) 0.5753(8) 0.053(2) Uani 1 1 d . . . . .
C38 C 0.9935(10) 0.5063(9) 0.7285(9) 0.057(3) Uani 1 1 d . . . . .
H38 H 0.960539 0.527300 0.670810 0.069 Uiso 1 1 calc R U . . .
C27 C 0.9838(8) 0.7878(7) 0.6077(7) 0.044(2) Uani 1 1 d . . . . .
C35 C 1.0900(9) 0.4424(10) 0.8998(8) 0.057(3) Uani 1 1 d . . . . .
H35 H 1.122850 0.420033 0.957713 0.069 Uiso 1 1 calc R U . . .
C36 C 1.1020(9) 0.3682(9) 0.8518(8) 0.055(3) Uani 1 1 d . . . . .
H36 H 1.142545 0.296232 0.877878 0.066 Uiso 1 1 calc R U . . .
C7 C 0.4266(10) 0.3965(13) 0.7599(10) 0.071(4) Uani 1 1 d . . . . .
C9 C 0.5267(11) 0.2490(10) 0.8672(10) 0.068(4) Uani 1 1 d . . . . .
C31 C 1.1578(11) 0.8263(11) 0.5226(10) 0.071(3) Uani 1 1 d . . . . .
H31 H 1.232249 0.816341 0.522302 0.086 Uiso 1 1 calc R U . . .
C15 C 0.7925(12) 0.3197(10) 1.0406(10) 0.073(3) Uani 1 1 d . . . . .
H15A H 0.760965 0.253843 1.061371 0.110 Uiso 1 1 calc R U . . .
H15B H 0.806245 0.330919 1.097407 0.110 Uiso 1 1 calc R U . . .
H15C H 0.859006 0.309969 1.001265 0.110 Uiso 1 1 calc R U . . .
C16 C 0.8016(11) 0.5735(11) 0.5052(9) 0.068(3) Uani 1 1 d . . . . .
H16A H 0.730865 0.598609 0.482049 0.102 Uiso 1 1 calc R U . . .
H16B H 0.852381 0.553848 0.456358 0.102 Uiso 1 1 calc R U . . .
H16C H 0.821902 0.632718 0.516891 0.102 Uiso 1 1 calc R U . . .
C24 C 0.8724(11) 0.9018(8) 0.9339(9) 0.060(3) Uani 1 1 d . . . . .
H24 H 0.865312 0.938327 0.977730 0.072 Uiso 1 1 calc R U . . .
C10 C 0.5743(13) 0.1346(10) 0.9379(12) 0.089(5) Uani 1 1 d . . . . .
H10A H 0.638750 0.103846 0.906661 0.133 Uiso 1 1 calc R U . . .
H10B H 0.522964 0.085696 0.956356 0.133 Uiso 1 1 calc R U . . .
H10C H 0.591283 0.141627 0.995651 0.133 Uiso 1 1 calc R U . . .
C8 C 0.4304(11) 0.2837(13) 0.8260(12) 0.081(5) Uani 1 1 d . . . . .
H8 H 0.377232 0.241123 0.839034 0.097 Uiso 1 1 calc R U . . .
C6 C 0.3397(11) 0.4666(14) 0.7005(11) 0.086(5) Uani 1 1 d . . . . .
H6A H 0.368601 0.515511 0.638869 0.128 Uiso 1 1 calc R U . . .
H6B H 0.292380 0.510798 0.734524 0.128 Uiso 1 1 calc R U . . .
H6C H 0.300236 0.420164 0.688524 0.128 Uiso 1 1 calc R U . . .
C20 C 0.8947(11) 0.1943(10) 0.7769(11) 0.076(4) Uani 1 1 d . . . . .
H20A H 0.902494 0.191253 0.841352 0.113 Uiso 1 1 calc R U . . .
H20B H 0.964378 0.173506 0.746372 0.113 Uiso 1 1 calc R U . . .
H20C H 0.849369 0.143179 0.782541 0.113 Uiso 1 1 calc R U . . .
C3 C 0.5173(9) 0.9453(9) 0.5274(8) 0.056(3) Uani 1 1 d . . . . .
B1 B 0.6947(10) 0.3388(9) 0.8522(9) 0.049(3) Uani 1 1 d . . . . .
H1 H 0.727709 0.265037 0.897264 0.059 Uiso 1 1 calc R U . . .
C50 C 0.5621(15) 0.1253(15) 0.6764(16) 0.110(6) Uani 1 1 d . . . . .
H50A H 0.503553 0.130555 0.726188 0.132 Uiso 1 1 calc R U . . .
H50B H 0.531237 0.141542 0.615635 0.132 Uiso 1 1 calc R U . . .
S1 S 0.7475(8) 0.9517(7) 1.1767(6) 0.084(2) Uani 0.5 1 d D . P A 1
S2 S 0.7574(7) 0.8663(9) 1.2666(10) 0.110(4) Uani 0.5 1 d D . P B 2
F2 F 0.628(3) 1.070(3) 1.220(2) 0.149(4) Uani 0.5 1 d D . P B 2
C39 C 0.724(3) 0.996(4) 1.272(2) 0.100(6) Uani 0.5 1 d D . P A 1
F7 F 0.788(2) 1.033(3) 1.299(2) 0.149(4) Uani 0.5 1 d D . P B 2
F13 F 0.718(2) 0.990(3) 1.367(2) 0.149(4) Uani 0.5 1 d D . P A 1
O8 O 0.746(3) 0.879(3) 1.167(2) 0.124(4) Uani 0.5 1 d . . P B 2
O7 O 0.8509(17) 0.824(2) 1.3147(19) 0.124(4) Uani 0.5 1 d D . P B 2
O6 O 0.677(2) 0.812(2) 1.3324(18) 0.124(4) Uani 0.5 1 d D . P B 2
O3 O 0.801(2) 1.032(2) 1.1098(18) 0.124(4) Uani 0.5 1 d D . P A 1
O5 O 0.8380(18) 0.874(2) 1.213(2) 0.124(4) Uani 0.5 1 d D . P A 1
O4 O 0.671(2) 0.919(3) 1.148(2) 0.124(4) Uani 0.5 1 d D . P A 1
F1 F 0.668(2) 0.918(3) 1.355(2) 0.149(4) Uani 0.5 1 d D . P B 2
F6 F 0.791(2) 1.066(2) 1.211(2) 0.149(4) Uani 0.5 1 d D . P A 1
F10 F 0.618(3) 1.048(3) 1.272(2) 0.149(4) Uani 0.5 1 d D . P A 1
C40 C 0.709(3) 0.997(3) 1.275(2) 0.100(6) Uani 0.5 1 d D . P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.107(10) . ?
Au1 P1 2.276(2) . ?
Au1 W1 2.8417(6) . ?
W1 C1 1.912(10) . ?
W1 C4 2.014(12) . ?
W1 C5 2.018(14) . ?
W1 N5 2.179(7) . ?
W1 N1 2.184(9) . ?
W1 N3 2.205(7) . ?
P1 C27 1.803(10) . ?
P1 C33 1.811(9) . ?
P1 C21 1.813(10) . ?
Cl1 C50 1.814(17) . ?
Cl2 C50 1.652(18) . ?
N3 C17 1.341(13) . ?
N3 N4 1.367(11) . ?
N5 C12 1.353(12) . ?
N5 N6 1.363(11) . ?
N6 C14 1.340(13) . ?
N6 B1 1.528(14) . ?
N4 C19 1.332(14) . ?
N4 B1 1.548(14) . ?
O1 C4 1.129(14) . ?
N2 C9 1.359(13) . ?
N2 N1 1.386(14) . ?
N2 B1 1.538(16) . ?
N1 C7 1.365(14) . ?
O2 C5 1.135(16) . ?
C13 C14 1.382(16) . ?
C13 C12 1.405(15) . ?
C13 H13 0.9300 . ?
C12 C11 1.497(14) . ?
C14 C15 1.483(16) . ?
C21 C22 1.388(15) . ?
C21 C26 1.397(14) . ?
C34 C35 1.382(14) . ?
C34 C33 1.391(14) . ?
C34 H34 0.9300 . ?
C29 C30 1.34(2) . ?
C29 C28 1.390(16) . ?
C29 H29 0.9300 . ?
C33 C38 1.392(14) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C1 C2 1.366(14) . ?
C26 C25 1.393(14) . ?
C26 H26 0.9300 . ?
C25 C24 1.377(17) . ?
C25 H25 0.9300 . ?
C17 C18 1.342(17) . ?
C17 C16 1.503(16) . ?
C37 C36 1.356(16) . ?
C37 C38 1.379(15) . ?
C37 H37 0.9300 . ?
C22 C23 1.374(14) . ?
C22 H22 0.9300 . ?
C30 C31 1.40(2) . ?
C30 H30 0.9300 . ?
C18 C19 1.362(18) . ?
C18 H18 0.9300 . ?
C32 C31 1.400(16) . ?
C32 C27 1.403(16) . ?
C32 H32 0.9300 . ?
C19 C20 1.489(17) . ?
C23 C24 1.366(17) . ?
C23 H23 0.9300 . ?
C28 C27 1.371(15) . ?
C28 H28 0.9300 . ?
C2 C3 1.208(15) . ?
C38 H38 0.9300 . ?
C35 C36 1.386(16) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C7 C8 1.42(2) . ?
C7 C6 1.44(2) . ?
C9 C8 1.37(2) . ?
C9 C10 1.51(2) . ?
C31 H31 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C24 H24 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C8 H8 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C3 C3 1.35(2) 2_676 ?
B1 H1 0.9800 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
S1 O4 1.348(17) . ?
S1 O3 1.370(17) . ?
S1 O5 1.376(18) . ?
S1 C39 1.69(4) . ?
S1 F6 1.98(3) . ?
S2 O7 1.383(18) . ?
S2 O6 1.409(17) . ?
S2 O8 1.45(3) . ?
S2 C40 1.73(5) . ?
S2 F1 1.82(3) . ?
F2 C40 1.369(17) . ?
C39 F13 1.355(18) . ?
C39 F6 1.363(18) . ?
C39 F10 1.372(18) . ?
F7 C40 1.357(17) . ?
O6 F1 1.52(4) . ?
O3 F6 1.70(4) . ?
F1 C40 1.360(18) . ?

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 Au1 P1 169.0(3) . . ?
C1 Au1 W1 42.3(3) . . ?
P1 Au1 W1 148.71(6) . . ?
C1 W1 C4 78.1(5) . . ?
C1 W1 C5 80.7(5) . . ?
C4 W1 C5 89.4(5) . . ?
C1 W1 N5 110.6(3) . . ?
C4 W1 N5 93.6(4) . . ?
C5 W1 N5 168.6(4) . . ?
C1 W1 N1 159.6(4) . . ?
C4 W1 N1 85.1(4) . . ?
C5 W1 N1 87.6(4) . . ?
N5 W1 N1 81.7(3) . . ?
C1 W1 N3 111.7(4) . . ?
C4 W1 N3 169.3(4) . . ?
C5 W1 N3 88.2(5) . . ?
N5 W1 N3 86.8(3) . . ?
N1 W1 N3 84.5(3) . . ?
C1 W1 Au1 47.8(3) . . ?
C4 W1 Au1 113.5(3) . . ?
C5 W1 Au1 111.8(4) . . ?
N5 W1 Au1 76.96(18) . . ?
N1 W1 Au1 152.3(3) . . ?
N3 W1 Au1 77.02(19) . . ?
C27 P1 C33 105.2(4) . . ?
C27 P1 C21 108.4(4) . . ?
C33 P1 C21 106.4(5) . . ?
C27 P1 Au1 111.5(3) . . ?
C33 P1 Au1 111.6(3) . . ?
C21 P1 Au1 113.2(4) . . ?
C17 N3 N4 106.0(8) . . ?
C17 N3 W1 134.0(7) . . ?
N4 N3 W1 118.3(6) . . ?
C12 N5 N6 108.1(7) . . ?
C12 N5 W1 132.4(6) . . ?
N6 N5 W1 119.1(5) . . ?
C14 N6 N5 110.0(8) . . ?
C14 N6 B1 130.4(9) . . ?
N5 N6 B1 118.5(8) . . ?
C19 N4 N3 108.8(9) . . ?
C19 N4 B1 130.8(9) . . ?
N3 N4 B1 120.1(8) . . ?
C9 N2 N1 107.3(11) . . ?
C9 N2 B1 130.0(11) . . ?
N1 N2 B1 122.4(8) . . ?
C7 N1 N2 109.3(11) . . ?
C7 N1 W1 134.3(10) . . ?
N2 N1 W1 116.3(6) . . ?
C14 C13 C12 107.0(9) . . ?
C14 C13 H13 126.5 . . ?
C12 C13 H13 126.5 . . ?
N5 C12 C13 107.4(9) . . ?
N5 C12 C11 124.1(9) . . ?
C13 C12 C11 128.5(9) . . ?
N6 C14 C13 107.5(9) . . ?
N6 C14 C15 122.4(11) . . ?
C13 C14 C15 130.0(11) . . ?
C22 C21 C26 119.2(10) . . ?
C22 C21 P1 119.2(8) . . ?
C26 C21 P1 121.6(8) . . ?
O2 C5 W1 179.5(14) . . ?
C35 C34 C33 119.3(10) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C30 C29 C28 120.9(12) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C34 C33 C38 119.4(9) . . ?
C34 C33 P1 123.1(7) . . ?
C38 C33 P1 117.5(8) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C1 W1 156.1(9) . . ?
C2 C1 Au1 114.0(8) . . ?
W1 C1 Au1 89.9(4) . . ?
C25 C26 C21 118.6(11) . . ?
C25 C26 H26 120.7 . . ?
C21 C26 H26 120.7 . . ?
C24 C25 C26 121.9(11) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
O1 C4 W1 177.5(11) . . ?
N3 C17 C18 110.3(11) . . ?
N3 C17 C16 122.6(10) . . ?
C18 C17 C16 126.8(11) . . ?
C36 C37 C38 120.2(11) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C23 C22 C21 120.3(10) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C29 C30 C31 120.5(11) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C17 C18 C19 106.5(11) . . ?
C17 C18 H18 126.7 . . ?
C19 C18 H18 126.7 . . ?
C31 C32 C27 120.0(11) . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
N4 C19 C18 108.4(11) . . ?
N4 C19 C20 121.9(11) . . ?
C18 C19 C20 129.8(11) . . ?
C24 C23 C22 121.6(11) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C27 C28 C29 120.7(13) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C3 C2 C1 177.0(13) . . ?
C37 C38 C33 120.4(11) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
C28 C27 C32 119.0(10) . . ?
C28 C27 P1 120.3(9) . . ?
C32 C27 P1 120.7(8) . . ?
C34 C35 C36 120.5(10) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C37 C36 C35 120.3(10) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
N1 C7 C8 106.5(13) . . ?
N1 C7 C6 127.1(14) . . ?
C8 C7 C6 126.3(11) . . ?
N2 C9 C8 109.5(12) . . ?
N2 C9 C10 121.3(13) . . ?
C8 C9 C10 129.2(12) . . ?
C32 C31 C30 118.8(13) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C23 C24 C25 118.4(10) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C8 C7 107.2(10) . . ?
C9 C8 H8 126.4 . . ?
C7 C8 H8 126.4 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2 C3 C3 179.2(17) . 2_676 ?
N6 B1 N2 109.0(9) . . ?
N6 B1 N4 109.1(7) . . ?
N2 B1 N4 108.2(10) . . ?
N6 B1 H1 110.2 . . ?
N2 B1 H1 110.2 . . ?
N4 B1 H1 110.2 . . ?
Cl2 C50 Cl1 109.5(10) . . ?
Cl2 C50 H50A 109.8 . . ?
Cl1 C50 H50A 109.8 . . ?
Cl2 C50 H50B 109.8 . . ?
Cl1 C50 H50B 109.8 . . ?
H50A C50 H50B 108.2 . . ?
O4 S1 O3 120.1(19) . . ?
O4 S1 O5 119.0(19) . . ?
O3 S1 O5 96.1(18) . . ?
O4 S1 C39 122.4(18) . . ?
O3 S1 C39 99.6(16) . . ?
O5 S1 C39 93.5(19) . . ?
O4 S1 F6 148.8(18) . . ?
O3 S1 F6 57.5(13) . . ?
O5 S1 F6 91.5(15) . . ?
C39 S1 F6 42.6(9) . . ?
O7 S2 O6 106(2) . . ?
O7 S2 O8 126.9(19) . . ?
O6 S2 O8 110.3(17) . . ?
O7 S2 C40 105.2(15) . . ?
O6 S2 C40 96.6(16) . . ?
O8 S2 C40 107.2(19) . . ?
O7 S2 F1 100.3(16) . . ?
O6 S2 F1 54.5(14) . . ?
O8 S2 F1 132.2(18) . . ?
C40 S2 F1 44.9(8) . . ?
F13 C39 F6 112(3) . . ?
F13 C39 F10 87(3) . . ?
F6 C39 F10 113(4) . . ?
F13 C39 S1 158(4) . . ?
F6 C39 S1 80(2) . . ?
F10 C39 S1 105(2) . . ?
S2 O6 F1 76.6(15) . . ?
S1 O3 F6 79.7(15) . . ?
C40 F1 O6 110(3) . . ?
C40 F1 S2 64(2) . . ?
O6 F1 S2 48.9(11) . . ?
C39 F6 O3 100(2) . . ?
C39 F6 S1 57(2) . . ?
O3 F6 S1 42.8(9) . . ?
F7 C40 F1 112(3) . . ?
F7 C40 F2 122(4) . . ?
F1 C40 F2 110(3) . . ?
F7 C40 S2 110(3) . . ?
F1 C40 S2 71(2) . . ?
F2 C40 S2 120(3) . . ?

_refine_diff_density_max         1.815
_refine_diff_density_min         -1.777
_refine_diff_density_rms         0.151

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1921215'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-08-29 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         
'C76 H110 Au2 B2 N12 O4 P2 W2, 2(F6 P), 2(C H2 Cl2)'
_chemical_formula_sum            'C78 H114 Au2 B2 Cl4 F12 N12 O4 P4 W2'
_chemical_formula_weight         2560.74

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.7434(3)
_cell_length_b                   14.1750(5)
_cell_length_c                   20.4858(11)
_cell_angle_alpha                71.555(4)
_cell_angle_beta                 81.703(4)
_cell_angle_gamma                82.460(3)
_cell_volume                     2644.9(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    5884
_cell_measurement_theta_min      4.5550
_cell_measurement_theta_max      70.5630

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_F_000             1250
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.096
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    11.090
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65431
_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            13981
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.553
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_full        66.599
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             9261
_reflns_number_gt                7362
_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.
 
 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    '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)+(0.0544P)²+5.8379P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9261
_refine_ls_number_parameters     706
_refine_ls_number_restraints     387
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1145
_refine_ls_wR_factor_gt          0.1056
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.016
_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
Au1 Au 0.27059(3) 0.19227(2) 0.82030(2) 0.03170(9) Uani 1 1 d . . . . .
W1 W 0.16256(3) 0.08029(2) 0.74589(2) 0.03061(10) Uani 1 1 d . . . . .
P1 P 0.3996(2) 0.31355(14) 0.82539(9) 0.0358(4) Uani 1 1 d . . . . .
P2 P 0.7843(4) 0.6231(2) 0.70919(19) 0.0735(8) Uani 1 1 d . . . . .
Cl2 Cl 0.4196(5) -0.1388(3) 0.6550(3) 0.1153(13) Uani 1 1 d . . . . .
Cl1 Cl 0.2587(6) -0.2871(4) 0.6454(4) 0.159(2) Uani 1 1 d . . . . .
O1 O -0.1614(7) 0.0751(5) 0.7859(4) 0.0633(18) Uani 1 1 d . . . . .
N6 N 0.2003(7) 0.2556(4) 0.6098(3) 0.0347(13) Uani 1 1 d . . . . .
N3 N 0.3813(6) 0.0835(5) 0.6988(3) 0.0356(13) Uani 1 1 d . . . . .
N5 N 0.1344(6) 0.2331(4) 0.6754(3) 0.0314(12) Uani 1 1 d . . . . .
N4 N 0.4091(7) 0.1300(5) 0.6299(3) 0.0392(14) Uani 1 1 d . . . . .
O2 O 0.2051(8) -0.1510(4) 0.8232(4) 0.0603(17) Uani 1 1 d . . . . .
N1 N 0.1301(7) 0.0374(5) 0.6554(3) 0.0378(14) Uani 1 1 d . . . . .
N2 N 0.1975(8) 0.0883(5) 0.5923(3) 0.0415(15) Uani 1 1 d . . . . .
C14 C 0.1599(9) 0.3506(6) 0.5747(4) 0.0412(17) Uani 1 1 d . . . . .
C12 C 0.0529(7) 0.3149(5) 0.6812(4) 0.0349(15) Uani 1 1 d . . . . .
C1 C 0.1407(8) 0.0791(5) 0.8390(4) 0.0327(15) Uani 1 1 d . . . . .
C2 C 0.0798(9) 0.0443(6) 0.9075(4) 0.0438(18) Uani 1 1 d . . . . .
C19 C 0.5024(9) 0.0404(6) 0.7234(5) 0.0441(18) Uani 1 1 d . . . . .
C11 C -0.0361(9) 0.3194(6) 0.7466(4) 0.0451(18) Uani 1 1 d . . . . .
H11A H -0.0917 0.2637 0.7629 0.068 Uiso 1 1 calc R U . . .
H11B H -0.0959 0.3805 0.7374 0.068 Uiso 1 1 calc R U . . .
H11C H 0.0223 0.3167 0.7811 0.068 Uiso 1 1 calc R U . . .
C5 C 0.1893(10) -0.0679(6) 0.7938(5) 0.048(2) Uani 1 1 d . . . . .
C4 C -0.0432(9) 0.0774(6) 0.7695(4) 0.0412(17) Uani 1 1 d . . . . .
C15 C 0.2109(10) 0.3975(6) 0.5004(4) 0.049(2) Uani 1 1 d . . . . .
H15A H 0.3109 0.3919 0.4947 0.074 Uiso 1 1 calc R U . . .
H15B H 0.1763 0.4667 0.4863 0.074 Uiso 1 1 calc R U . . .
H15C H 0.1782 0.3640 0.4723 0.074 Uiso 1 1 calc R U . . .
C22 C 0.3796(9) 0.4230(6) 0.6883(4) 0.0430(18) Uani 1 1 d . . . . .
H22A H 0.3207 0.4738 0.7042 0.052 Uiso 1 1 calc R U . . .
H22B H 0.3209 0.3735 0.6870 0.052 Uiso 1 1 calc R U . . .
C17 C 0.5473(8) 0.1163(6) 0.6119(5) 0.0446(19) Uani 1 1 d . . . . .
C13 C 0.0672(8) 0.3899(6) 0.6191(4) 0.0408(17) Uani 1 1 d . . . . .
H13 H 0.0230 0.4543 0.6091 0.049 Uiso 1 1 calc R U . . .
C45 C 0.636(5) 0.324(5) 0.894(3) 0.051(10) Uani 0.356(15) 1 d D U P A 1
H45A H 0.6979 0.3072 0.8570 0.061 Uiso 0.356(15) 1 calc R U P A 1
H45B H 0.6124 0.3956 0.8767 0.061 Uiso 0.356(15) 1 calc R U P A 1
C7 C 0.0637(10) -0.0330(6) 0.6460(5) 0.051(2) Uani 1 1 d . . . . .
C6 C -0.0184(10) -0.1062(6) 0.7005(5) 0.052(2) Uani 1 1 d . . . . .
H6A H 0.0436 -0.1581 0.7267 0.078 Uiso 1 1 calc R U . . .
H6B H -0.0772 -0.1348 0.6795 0.078 Uiso 1 1 calc R U . . .
H6C H -0.0749 -0.0732 0.7307 0.078 Uiso 1 1 calc R U . . .
C21 C 0.4858(8) 0.3734(5) 0.7391(4) 0.0337(15) Uani 1 1 d . . . . .
H21 H 0.5404 0.4248 0.7423 0.040 Uiso 1 1 calc R U . . .
C9 C 0.1743(10) 0.0479(6) 0.5441(5) 0.049(2) Uani 1 1 d . . . . .
C26 C 0.5853(9) 0.2964(6) 0.7127(4) 0.0441(18) Uani 1 1 d . . . . .
H26A H 0.6565 0.2684 0.7439 0.053 Uiso 1 1 calc R U . . .
H26B H 0.5337 0.2424 0.7127 0.053 Uiso 1 1 calc R U . . .
C3 C 0.0288(10) 0.0163(7) 0.9670(4) 0.050(2) Uani 1 1 d . . . . .
C20 C 0.5111(10) -0.0179(7) 0.7972(5) 0.055(2) Uani 1 1 d . . . . .
H20A H 0.4621 0.0200 0.8262 0.082 Uiso 1 1 calc R U . . .
H20B H 0.6070 -0.0319 0.8059 0.082 Uiso 1 1 calc R U . . .
H20C H 0.4699 -0.0795 0.8072 0.082 Uiso 1 1 calc R U . . .
C24 C 0.5449(10) 0.3937(7) 0.5899(4) 0.054(2) Uani 1 1 d . . . . .
H24A H 0.5909 0.4260 0.5444 0.065 Uiso 1 1 calc R U . . .
H24B H 0.4908 0.3436 0.5857 0.065 Uiso 1 1 calc R U . . .
C8 C 0.0902(10) -0.0278(6) 0.5760(5) 0.052(2) Uani 1 1 d . . . . .
H8 H 0.0568 -0.0683 0.5550 0.063 Uiso 1 1 calc R U . . .
B1 B 0.2879(10) 0.1743(7) 0.5852(5) 0.0409(19) Uani 1 1 d . . . . .
H1 H 0.3252 0.2020 0.5367 0.049 Uiso 1 1 calc R U . . .
C25 C 0.6545(10) 0.3435(7) 0.6398(5) 0.053(2) Uani 1 1 d . . . . .
H25A H 0.7121 0.2924 0.6236 0.063 Uiso 1 1 calc R U . . .
H25B H 0.7141 0.3927 0.6406 0.063 Uiso 1 1 calc R U . . .
C10 C 0.2377(13) 0.0849(8) 0.4702(5) 0.064(3) Uani 1 1 d . . . . .
H10A H 0.2062 0.1540 0.4508 0.097 Uiso 1 1 calc R U . . .
H10B H 0.2099 0.0466 0.4440 0.097 Uiso 1 1 calc R U . . .
H10C H 0.3373 0.0777 0.4686 0.097 Uiso 1 1 calc R U . . .
C18 C 0.6078(10) 0.0617(7) 0.6696(5) 0.056(2) Uani 1 1 d . . . . .
H18 H 0.7023 0.0424 0.6723 0.067 Uiso 1 1 calc R U . . .
C23 C 0.4487(11) 0.4706(7) 0.6157(4) 0.054(2) Uani 1 1 d . . . . .
H23A H 0.3776 0.4995 0.5845 0.065 Uiso 1 1 calc R U . . .
H23B H 0.5015 0.5238 0.6161 0.065 Uiso 1 1 calc R U . . .
C49 C 0.642(5) 0.141(5) 0.978(3) 0.062(9) Uani 0.356(15) 1 d . U P A 1
H49A H 0.5806 0.1473 1.0183 0.074 Uiso 0.356(15) 1 calc R U P A 1
H49B H 0.6812 0.0721 0.9874 0.074 Uiso 0.356(15) 1 calc R U P A 1
C28 C 0.369(3) 0.511(2) 0.8335(13) 0.048(5) Uani 0.623(16) 1 d . U P A 1
H28A H 0.4676 0.5052 0.8376 0.057 Uiso 0.623(16) 1 calc R U P A 1
H28B H 0.3556 0.5384 0.7848 0.057 Uiso 0.623(16) 1 calc R U P A 1
C16 C 0.6137(11) 0.1586(9) 0.5385(5) 0.067(3) Uani 1 1 d . . . . .
H16A H 0.5765 0.1307 0.5085 0.100 Uiso 1 1 calc R U . . .
H16B H 0.7126 0.1420 0.5368 0.100 Uiso 1 1 calc R U . . .
H16C H 0.5941 0.2298 0.5237 0.100 Uiso 1 1 calc R U . . .
F3 F 0.8884(16) 0.6666(12) 0.7487(8) 0.092(4) Uani 0.607(13) 1 d . U P B 1
C27 C 0.3137(17) 0.4051(10) 0.8629(7) 0.033(3) Uani 0.623(16) 1 d . U P A 1
H27 H 0.3259 0.3808 0.9123 0.040 Uiso 0.623(16) 1 calc R U P A 1
C47 C 0.556(3) 0.1704(19) 0.9128(17) 0.054(6) Uani 0.356(15) 1 d . U P A 1
H47A H 0.6146 0.1563 0.8740 0.065 Uiso 0.356(15) 1 calc R U P A 1
H47B H 0.4774 0.1302 0.9238 0.065 Uiso 0.356(15) 1 calc R U P A 1
F2 F 0.912(2) 0.5669(10) 0.6787(9) 0.123(7) Uani 0.607(13) 1 d . U P B 1
F12 F 0.788(2) 0.7138(9) 0.6501(7) 0.104(5) Uani 0.607(13) 1 d . U P B 1
C31 C 0.076(2) 0.4888(14) 0.8940(11) 0.058(4) Uani 0.623(16) 1 d . U P A 1
H31A H 0.0842 0.4614 0.9432 0.070 Uiso 0.623(16) 1 calc R U P A 1
H31B H -0.0223 0.4971 0.8877 0.070 Uiso 0.623(16) 1 calc R U P A 1
F9 F 0.6574(15) 0.6729(14) 0.7527(7) 0.101(5) Uani 0.607(13) 1 d . U P B 1
F6 F 0.784(2) 0.5267(9) 0.7833(8) 0.113(6) Uani 0.607(13) 1 d . U P B 1
C50 C 0.753(4) 0.206(3) 0.964(2) 0.075(8) Uani 0.356(15) 1 d . U P A 1
H50A H 0.8239 0.1879 0.9306 0.090 Uiso 0.356(15) 1 calc R U P A 1
H50B H 0.7960 0.1917 1.0068 0.090 Uiso 0.356(15) 1 calc R U P A 1
C30 C 0.136(2) 0.5905(16) 0.8660(13) 0.060(5) Uani 0.623(16) 1 d . U P A 1
H30A H 0.1206 0.6201 0.8177 0.072 Uiso 0.623(16) 1 calc R U P A 1
H30B H 0.0871 0.6346 0.8913 0.072 Uiso 0.623(16) 1 calc R U P A 1
C51 C 0.715(3) 0.316(3) 0.9386(15) 0.056(6) Uani 0.356(15) 1 d . U P A 1
H51A H 0.6678 0.3409 0.9756 0.067 Uiso 0.356(15) 1 calc R U P A 1
H51B H 0.7970 0.3516 0.9183 0.067 Uiso 0.356(15) 1 calc R U P A 1
C32 C 0.1520(16) 0.4169(10) 0.8571(8) 0.047(3) Uani 0.623(16) 1 d . U P A 1
H32A H 0.1359 0.4412 0.8087 0.056 Uiso 0.623(16) 1 calc R U P A 1
H32B H 0.1155 0.3523 0.8772 0.056 Uiso 0.623(16) 1 calc R U P A 1
F5 F 0.798(3) 0.5317(15) 0.6756(12) 0.093(7) Uani 0.393(13) 1 d . U P B 2
C29 C 0.291(2) 0.5805(11) 0.8728(10) 0.058(4) Uani 0.623(16) 1 d . U P A 1
H29A H 0.3268 0.6457 0.8544 0.070 Uiso 0.623(16) 1 calc R U P A 1
H29B H 0.3066 0.5541 0.9213 0.070 Uiso 0.623(16) 1 calc R U P A 1
C53 C 0.400(3) -0.2591(13) 0.6622(13) 0.189(12) Uani 1 1 d . . . . .
H53A H 0.4753 -0.2809 0.6322 0.227 Uiso 1 1 calc R U . . .
H53B H 0.4141 -0.2989 0.7093 0.227 Uiso 1 1 calc R U . . .
F1 F 0.918(2) 0.673(2) 0.6447(13) 0.121(9) Uani 0.393(13) 1 d . U P B 2
F10 F 0.759(3) 0.7317(16) 0.7137(13) 0.110(8) Uani 0.393(13) 1 d . U P B 2
F4 F 0.879(3) 0.584(3) 0.7566(17) 0.152(15) Uani 0.393(13) 1 d . . P B 2
F11 F 0.693(2) 0.6747(17) 0.6356(10) 0.085(6) Uani 0.393(13) 1 d . U P B 2
F8 F 0.647(3) 0.596(2) 0.7463(12) 0.115(9) Uani 0.393(13) 1 d . U P B 2
C33 C 0.255(3) 0.4191(15) 0.8440(12) 0.034(5) Uani 0.377(16) 1 d . U P A 2
H33 H 0.1999 0.4427 0.8046 0.041 Uiso 0.377(16) 1 calc R U P A 2
C34 C 0.323(4) 0.508(4) 0.847(3) 0.052(8) Uani 0.377(16) 1 d . U P A 2
H34A H 0.3763 0.5378 0.8029 0.062 Uiso 0.377(16) 1 calc R U P A 2
H34B H 0.3858 0.4871 0.8826 0.062 Uiso 0.377(16) 1 calc R U P A 2
C35 C 0.204(4) 0.587(2) 0.863(2) 0.062(7) Uani 0.377(16) 1 d . U P A 2
H35A H 0.2478 0.6407 0.8699 0.074 Uiso 0.377(16) 1 calc R U P A 2
H35B H 0.1532 0.6152 0.8234 0.074 Uiso 0.377(16) 1 calc R U P A 2
C36 C 0.111(3) 0.552(2) 0.9201(19) 0.071(7) Uani 0.377(16) 1 d . U P A 2
H36A H 0.0392 0.6050 0.9223 0.085 Uiso 0.377(16) 1 calc R U P A 2
H36B H 0.1594 0.5356 0.9612 0.085 Uiso 0.377(16) 1 calc R U P A 2
C37 C 0.038(3) 0.455(3) 0.9227(18) 0.060(7) Uani 0.377(16) 1 d . U P A 2
H37A H -0.0122 0.4282 0.9680 0.072 Uiso 0.377(16) 1 calc R U P A 2
H37B H -0.0269 0.4729 0.8882 0.072 Uiso 0.377(16) 1 calc R U P A 2
C38 C 0.157(2) 0.3766(17) 0.9075(13) 0.045(5) Uani 0.377(16) 1 d . U P A 2
H38A H 0.2102 0.3501 0.9471 0.054 Uiso 0.377(16) 1 calc R U P A 2
H38B H 0.1158 0.3216 0.9017 0.054 Uiso 0.377(16) 1 calc R U P A 2
F7 F 0.682(3) 0.570(2) 0.6864(11) 0.164(9) Uani 0.607(13) 1 d . U P B 1
C46 C 0.4899(16) 0.1798(10) 0.9485(7) 0.045(3) Uani 0.644(15) 1 d D U P A 2
H46A H 0.4255 0.2188 0.9728 0.054 Uiso 0.644(15) 1 calc R U P A 2
H46B H 0.4392 0.1307 0.9405 0.054 Uiso 0.644(15) 1 calc R U P A 2
C48 C 0.607(3) 0.127(2) 0.9923(13) 0.061(6) Uani 0.644(15) 1 d D U P A 2
H48A H 0.6634 0.0816 0.9704 0.073 Uiso 0.644(15) 1 calc R U P A 2
H48B H 0.5668 0.0878 1.0372 0.073 Uiso 0.644(15) 1 calc R U P A 2
C42 C 0.701(2) 0.1986(15) 1.0028(10) 0.069(5) Uani 0.644(15) 1 d D U P A 2
H42A H 0.6482 0.2406 1.0285 0.083 Uiso 0.644(15) 1 calc R U P A 2
H42B H 0.7764 0.1605 1.0291 0.083 Uiso 0.644(15) 1 calc R U P A 2
C44 C 0.7613(19) 0.2628(17) 0.9330(9) 0.060(4) Uani 0.644(15) 1 d D U P A 2
H44A H 0.8189 0.2200 0.9092 0.072 Uiso 0.644(15) 1 calc R U P A 2
H44B H 0.8210 0.3073 0.9403 0.072 Uiso 0.644(15) 1 calc R U P A 2
C52 C 0.638(3) 0.334(3) 0.8799(16) 0.050(6) Uani 0.644(15) 1 d . U P A 2
H52A H 0.5819 0.3821 0.8998 0.060 Uiso 0.644(15) 1 calc R U P A 2
H52B H 0.6797 0.3682 0.8339 0.060 Uiso 0.644(15) 1 calc R U P A 2
C39 C 0.5504(15) 0.2483(11) 0.8793(7) 0.039(3) Uani 0.644(15) 1 d . U P A 2
H39 H 0.6096 0.2063 0.8545 0.047 Uiso 0.644(15) 1 calc R U P A 2
C39A C 0.502(3) 0.281(2) 0.8925(13) 0.039(3) Uani 0.356(15) 1 d D U P A 1
H39A H 0.4403 0.2900 0.9327 0.047 Uiso 0.356(15) 1 calc R U P A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.080(7) . ?
Au1 P1 2.2948(18) . ?
Au1 W1 2.8955(4) . ?
W1 C1 1.883(7) . ?
W1 C4 1.996(8) . ?
W1 C5 2.017(9) . ?
W1 N5 2.197(5) . ?
W1 N1 2.200(6) . ?
W1 N3 2.209(6) . ?
P1 C39A 1.73(3) . ?
P1 C27 1.771(13) . ?
P1 C21 1.833(7) . ?
P1 C39 1.923(14) . ?
P1 C33 2.00(2) . ?
P2 F4 1.37(2) . ?
P2 F12 1.460(12) . ?
P2 F8 1.470(18) . ?
P2 F7 1.526(15) . ?
P2 F2 1.549(14) . ?
P2 F10 1.557(19) . ?
P2 F5 1.630(19) . ?
P2 F9 1.635(13) . ?
P2 F3 1.667(13) . ?
P2 F6 1.691(14) . ?
P2 F1 1.76(2) . ?
P2 F11 1.766(18) . ?
Cl2 C53 1.699(16) . ?
Cl1 C53 1.59(2) . ?
O1 C4 1.154(10) . ?
N6 C14 1.347(10) . ?
N6 N5 1.363(9) . ?
N6 B1 1.515(11) . ?
N3 C19 1.344(10) . ?
N3 N4 1.360(9) . ?
N5 C12 1.346(9) . ?
N4 C17 1.350(10) . ?
N4 B1 1.542(11) . ?
O2 C5 1.143(10) . ?
N1 C7 1.333(10) . ?
N1 N2 1.382(9) . ?
N2 C9 1.344(10) . ?
N2 B1 1.555(11) . ?
C14 C13 1.381(12) . ?
C14 C15 1.495(12) . ?
C12 C13 1.378(11) . ?
C12 C11 1.500(11) . ?
C1 C2 1.401(11) . ?
C2 C3 1.209(13) . ?
C19 C18 1.381(14) . ?
C19 C20 1.483(12) . ?
C22 C21 1.517(10) . ?
C22 C23 1.522(12) . ?
C17 C18 1.358(13) . ?
C17 C16 1.513(13) . ?
C45 C51 1.25(5) . ?
C45 C39A 1.52(3) . ?
C7 C8 1.400(14) . ?
C7 C6 1.480(13) . ?
C21 C26 1.539(11) . ?
C9 C8 1.373(13) . ?
C9 C10 1.504(13) . ?
C26 C25 1.527(12) . ?
C3 C3 1.345(18) 2_557 ?
C24 C23 1.517(13) . ?
C24 C25 1.532(13) . ?
C49 C50 1.45(7) . ?
C49 C47 1.59(6) . ?
C28 C29 1.53(3) . ?
C28 C27 1.56(3) . ?
C27 C32 1.58(2) . ?
C47 C39A 1.53(4) . ?
C31 C32 1.51(2) . ?
C31 C30 1.53(3) . ?
C50 C51 1.49(5) . ?
C30 C29 1.53(2) . ?
C33 C38 1.50(3) . ?
C33 C34 1.52(6) . ?
C34 C35 1.58(6) . ?
C35 C36 1.37(5) . ?
C36 C37 1.61(5) . ?
C37 C38 1.57(3) . ?
C46 C48 1.52(2) . ?
C46 C39 1.530(19) . ?
C48 C42 1.53(4) . ?
C42 C44 1.51(2) . ?
C44 C52 1.74(4) . ?
C52 C39 1.57(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 Au1 P1 167.18(19) . . ?
C1 Au1 W1 40.46(19) . . ?
P1 Au1 W1 152.33(5) . . ?
C1 W1 C4 78.3(3) . . ?
C1 W1 C5 79.7(3) . . ?
C4 W1 C5 90.2(4) . . ?
C1 W1 N5 111.4(3) . . ?
C4 W1 N5 90.7(3) . . ?
C5 W1 N5 168.8(3) . . ?
C1 W1 N1 157.5(3) . . ?
C4 W1 N1 85.2(3) . . ?
C5 W1 N1 85.2(3) . . ?
N5 W1 N1 83.8(2) . . ?
C1 W1 N3 113.4(3) . . ?
C4 W1 N3 168.3(3) . . ?
C5 W1 N3 91.9(3) . . ?
N5 W1 N3 85.0(2) . . ?
N1 W1 N3 83.5(2) . . ?
C1 W1 Au1 45.8(2) . . ?
C4 W1 Au1 110.3(2) . . ?
C5 W1 Au1 111.2(2) . . ?
N5 W1 Au1 78.85(15) . . ?
N1 W1 Au1 156.66(17) . . ?
N3 W1 Au1 79.59(15) . . ?
C39A P1 C27 85.5(12) . . ?
C39A P1 C21 115.9(9) . . ?
C27 P1 C21 110.2(5) . . ?
C21 P1 C39 104.3(5) . . ?
C21 P1 C33 104.3(7) . . ?
C39 P1 C33 126.7(9) . . ?
C39A P1 Au1 116.4(9) . . ?
C27 P1 Au1 117.4(5) . . ?
C21 P1 Au1 109.7(2) . . ?
C39 P1 Au1 107.7(4) . . ?
C33 P1 Au1 103.6(7) . . ?
F4 P2 F8 106(2) . . ?
F12 P2 F7 98.6(12) . . ?
F12 P2 F2 94.8(9) . . ?
F7 P2 F2 92.4(12) . . ?
F4 P2 F10 99.4(18) . . ?
F8 P2 F10 93.1(15) . . ?
F4 P2 F5 99.0(17) . . ?
F8 P2 F5 91.7(16) . . ?
F10 P2 F5 158.8(12) . . ?
F12 P2 F9 92.5(9) . . ?
F7 P2 F9 90.9(11) . . ?
F2 P2 F9 171.4(9) . . ?
F12 P2 F3 91.4(9) . . ?
F7 P2 F3 169.3(10) . . ?
F2 P2 F3 90.4(10) . . ?
F9 P2 F3 85.0(8) . . ?
F12 P2 F6 173.1(9) . . ?
F7 P2 F6 87.3(12) . . ?
F2 P2 F6 88.4(8) . . ?
F9 P2 F6 83.8(8) . . ?
F3 P2 F6 82.5(8) . . ?
F4 P2 F1 91(2) . . ?
F8 P2 F1 163.0(15) . . ?
F10 P2 F1 83.0(14) . . ?
F5 P2 F1 86.4(14) . . ?
F4 P2 F11 168.3(17) . . ?
F8 P2 F11 84.9(13) . . ?
F10 P2 F11 83.0(12) . . ?
F5 P2 F11 76.9(9) . . ?
F1 P2 F11 78.2(11) . . ?
C14 N6 N5 109.3(6) . . ?
C14 N6 B1 130.6(7) . . ?
N5 N6 B1 119.7(6) . . ?
C19 N3 N4 107.8(7) . . ?
C19 N3 W1 132.9(6) . . ?
N4 N3 W1 119.1(5) . . ?
C12 N5 N6 107.5(6) . . ?
C12 N5 W1 132.7(5) . . ?
N6 N5 W1 119.7(4) . . ?
C17 N4 N3 108.6(7) . . ?
C17 N4 B1 131.0(7) . . ?
N3 N4 B1 119.8(6) . . ?
C7 N1 N2 108.3(7) . . ?
C7 N1 W1 134.7(6) . . ?
N2 N1 W1 116.9(4) . . ?
C9 N2 N1 108.8(7) . . ?
C9 N2 B1 129.6(8) . . ?
N1 N2 B1 121.5(6) . . ?
N6 C14 C13 107.7(7) . . ?
N6 C14 C15 122.5(8) . . ?
C13 C14 C15 129.8(8) . . ?
N5 C12 C13 108.9(7) . . ?
N5 C12 C11 123.3(7) . . ?
C13 C12 C11 127.8(7) . . ?
C2 C1 W1 151.3(6) . . ?
C2 C1 Au1 114.9(5) . . ?
W1 C1 Au1 93.8(3) . . ?
C3 C2 C1 178.1(10) . . ?
N3 C19 C18 108.3(8) . . ?
N3 C19 C20 122.5(8) . . ?
C18 C19 C20 129.2(8) . . ?
O2 C5 W1 177.3(8) . . ?
O1 C4 W1 177.2(7) . . ?
C21 C22 C23 112.0(7) . . ?
N4 C17 C18 108.2(8) . . ?
N4 C17 C16 122.4(8) . . ?
C18 C17 C16 129.4(9) . . ?
C12 C13 C14 106.6(7) . . ?
C51 C45 C39A 136(5) . . ?
N1 C7 C8 107.8(8) . . ?
N1 C7 C6 126.0(9) . . ?
C8 C7 C6 126.2(7) . . ?
C22 C21 C26 109.9(6) . . ?
C22 C21 P1 111.0(5) . . ?
C26 C21 P1 110.4(5) . . ?
N2 C9 C8 107.7(8) . . ?
N2 C9 C10 121.8(8) . . ?
C8 C9 C10 130.5(8) . . ?
C25 C26 C21 111.5(7) . . ?
C2 C3 C3 178.9(14) . 2_557 ?
C23 C24 C25 110.6(7) . . ?
C9 C8 C7 107.4(7) . . ?
N6 B1 N4 110.4(6) . . ?
N6 B1 N2 109.8(7) . . ?
N4 B1 N2 107.8(6) . . ?
C26 C25 C24 110.8(7) . . ?
C17 C18 C19 107.0(8) . . ?
C24 C23 C22 110.7(7) . . ?
C50 C49 C47 110(4) . . ?
C29 C28 C27 110.5(16) . . ?
C28 C27 C32 108.4(14) . . ?
C28 C27 P1 115.9(12) . . ?
C32 C27 P1 110.8(10) . . ?
C39A C47 C49 111(3) . . ?
C32 C31 C30 110.9(17) . . ?
C49 C50 C51 117(3) . . ?
C29 C30 C31 111.3(16) . . ?
C45 C51 C50 103(4) . . ?
C31 C32 C27 111.3(13) . . ?
C28 C29 C30 109.8(17) . . ?
Cl1 C53 Cl2 120.0(16) . . ?
C38 C33 C34 113(2) . . ?
C38 C33 P1 111.1(15) . . ?
C34 C33 P1 111(2) . . ?
C33 C34 C35 108(3) . . ?
C36 C35 C34 116(3) . . ?
C35 C36 C37 116(3) . . ?
C38 C37 C36 107(2) . . ?
C33 C38 C37 113(2) . . ?
C48 C46 C39 109.7(14) . . ?
C46 C48 C42 113.7(19) . . ?
C44 C42 C48 109.4(16) . . ?
C42 C44 C52 114.6(16) . . ?
C39 C52 C44 99(2) . . ?
C46 C39 C52 118.5(15) . . ?
C46 C39 P1 108.5(10) . . ?
C52 C39 P1 105.9(16) . . ?
C45 C39A C47 99(3) . . ?
C45 C39A P1 127(3) . . ?
C47 C39A P1 112(2) . . ?

_refine_diff_density_max         1.522
_refine_diff_density_min         -1.851
_refine_diff_density_rms         0.136


####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1921213'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-08-29 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         'C40 H44 Au2 B2 Cl2 N12 O4 W2, C H2 Cl2'
_chemical_formula_sum            'C41 H46 Au2 B2 Cl4 N12 O4 W2'
_chemical_formula_weight         1695.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -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                   31.4601(7)
_cell_length_b                   10.94360(10)
_cell_length_c                   23.4316(5)
_cell_angle_alpha                90
_cell_angle_beta                 134.324(4)
_cell_angle_gamma                90
_cell_volume                     5771.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    33057
_cell_measurement_theta_min      5.2610
_cell_measurement_theta_max      73.5240

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_F_000             3168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.058
_exptl_absorpt_coefficient_mu    18.606
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.17464
_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            55600
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         4.461
_diffrn_reflns_theta_max         74.120
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5826
_reflns_number_gt                5620
_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.
 
 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    '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)+(0.0393P)²+33.5801P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5826
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0786
_refine_ls_wR_factor_gt          0.0773
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.003
_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
Au1 Au 0.62294(2) 0.34318(2) 0.10256(2) 0.03750(7) Uani 1 1 d . . . . .
W1 W 0.62727(2) 0.29526(2) 0.22414(2) 0.02899(7) Uani 1 1 d . . . . .
Cl1 Cl 0.64639(9) 0.46117(16) 0.04874(11) 0.0684(4) Uani 1 1 d . . . . .
N5 N 0.72376(17) 0.2971(4) 0.3020(2) 0.0333(8) Uani 1 1 d . . . . .
N6 N 0.75744(16) 0.3836(4) 0.3608(2) 0.0318(8) Uani 1 1 d . . . . .
N4 N 0.68173(17) 0.5484(3) 0.3046(2) 0.0322(8) Uani 1 1 d . . . . .
N3 N 0.63428(16) 0.4961(3) 0.2323(2) 0.0305(7) Uani 1 1 d . . . . .
N2 N 0.69590(16) 0.3887(4) 0.3931(2) 0.0305(7) Uani 1 1 d . . . . .
N1 N 0.65093(17) 0.3096(3) 0.3368(2) 0.0310(7) Uani 1 1 d . . . . .
O2 O 0.49183(19) 0.3010(5) 0.1302(3) 0.0638(12) Uani 1 1 d . . . . .
C8 C 0.6627(2) 0.3078(5) 0.4420(3) 0.0402(10) Uani 1 1 d . . . . .
H H 0.6576 0.2894 0.4757 0.048 Uiso 1 1 calc R U . . .
O1 O 0.6295(2) 0.0147(4) 0.2539(3) 0.0603(11) Uani 1 1 d . . . . .
C1 C 0.5884(2) 0.2179(5) 0.1242(3) 0.0396(10) Uani 1 1 d . . . . .
C13 C 0.6243(2) 0.6975(4) 0.2218(3) 0.0406(11) Uani 1 1 d . . . . .
HA H 0.6089 0.7750 0.2005 0.049 Uiso 1 1 calc R U . . .
C5 C 0.5411(2) 0.3029(5) 0.1661(3) 0.0432(11) Uani 1 1 d . . . . .
C14 C 0.6761(2) 0.6706(5) 0.2988(3) 0.0411(11) Uani 1 1 d . . . . .
C17 C 0.7611(2) 0.2278(5) 0.3061(3) 0.0406(10) Uani 1 1 d . . . . .
C12 C 0.5995(2) 0.5884(4) 0.1824(3) 0.0366(10) Uani 1 1 d . . . . .
C19 C 0.8152(2) 0.3696(5) 0.4006(3) 0.0391(10) Uani 1 1 d . . . . .
C2 C 0.5511(3) 0.1288(6) 0.0703(3) 0.0477(13) Uani 1 1 d . . . . .
C9 C 0.7035(2) 0.3880(5) 0.4575(3) 0.0367(10) Uani 1 1 d . . . . .
B1 B 0.7283(2) 0.4680(5) 0.3779(3) 0.0310(10) Uani 1 1 d . . . . .
HB H 0.7585 0.5192 0.4245 0.037 Uiso 1 1 calc R U . . .
C4 C 0.6296(3) 0.1159(5) 0.2449(3) 0.0443(12) Uani 1 1 d . . . . .
C7 C 0.6308(2) 0.2598(5) 0.3669(3) 0.0385(10) Uani 1 1 d . . . . .
C11 C 0.5425(2) 0.5701(5) 0.0970(3) 0.0503(13) Uani 1 1 d . . . . .
HC H 0.5502 0.5261 0.0696 0.076 Uiso 1 1 calc R U . . .
HD H 0.5254 0.6481 0.0720 0.076 Uiso 1 1 calc R U . . .
HE H 0.5153 0.5243 0.0948 0.076 Uiso 1 1 calc R U . . .
C16 C 0.7409(3) 0.1217(6) 0.2523(4) 0.0563(15) Uani 1 1 d . . . . .
HF H 0.7171 0.0685 0.2532 0.084 Uiso 1 1 calc R U . . .
HG H 0.7748 0.0779 0.2701 0.084 Uiso 1 1 calc R U . . .
HH H 0.7177 0.1506 0.1989 0.084 Uiso 1 1 calc R U . . .
C18 C 0.8183(2) 0.2718(6) 0.3665(3) 0.0473(12) Uani 1 1 d . . . . .
HI H 0.8525 0.2412 0.3813 0.057 Uiso 1 1 calc R U . . .
C6 C 0.5826(3) 0.1672(6) 0.3254(4) 0.0538(14) Uani 1 1 d . . . . .
HJ H 0.5534 0.1833 0.2691 0.081 Uiso 1 1 calc R U . . .
HK H 0.5643 0.1712 0.3452 0.081 Uiso 1 1 calc R U . . .
HL H 0.5991 0.0871 0.3351 0.081 Uiso 1 1 calc R U . . .
C20 C 0.8632(2) 0.4500(6) 0.4676(3) 0.0499(13) Uani 1 1 d . . . . .
HM H 0.8620 0.5270 0.4469 0.075 Uiso 1 1 calc R U . . .
HN H 0.9010 0.4118 0.4967 0.075 Uiso 1 1 calc R U . . .
HO H 0.8577 0.4632 0.5026 0.075 Uiso 1 1 calc R U . . .
C3 C 0.5182(3) 0.0461(6) 0.0250(4) 0.0516(14) Uani 1 1 d . . . . .
C10 C 0.7486(3) 0.4641(6) 0.5300(3) 0.0476(12) Uani 1 1 d . . . . .
HP H 0.7865 0.4547 0.5474 0.071 Uiso 1 1 calc R U . . .
HQ H 0.7514 0.4381 0.5717 0.071 Uiso 1 1 calc R U . . .
HR H 0.7368 0.5483 0.5177 0.071 Uiso 1 1 calc R U . . .
C15 C 0.7203(3) 0.7540(5) 0.3666(4) 0.0605(17) Uani 1 1 d . . . . .
HS H 0.7222 0.7390 0.4087 0.091 Uiso 1 1 calc R U . . .
HT H 0.7087 0.8372 0.3491 0.091 Uiso 1 1 calc R U . . .
HU H 0.7586 0.7396 0.3858 0.091 Uiso 1 1 calc R U . . .
Cl3 Cl 0.51245(17) 0.8929(5) 0.3572(3) 0.0923(13) Uani 0.5 1 d . . P A 1
C21 C 0.5592(11) 0.781(2) 0.3840(12) 0.158(15) Uani 0.5 1 d . . P A 1
H21A H 0.5365 0.7164 0.3447 0.190 Uiso 0.5 1 calc R U P A 1
H21B H 0.5755 0.7481 0.4344 0.190 Uiso 0.5 1 calc R U P A 1
Cl2 Cl 0.6200(2) 0.8190(5) 0.3949(3) 0.0911(12) Uani 0.5 1 d . . P A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.023(5) . ?
Au1 Cl1 2.2589(15) . ?
Au1 W1 2.8050(3) . ?
W1 C1 1.922(5) . ?
W1 C4 2.010(6) . ?
W1 C5 2.014(6) . ?
W1 N5 2.192(4) . ?
W1 N1 2.192(4) . ?
W1 N3 2.204(4) . ?
N5 C17 1.344(6) . ?
N5 N6 1.370(5) . ?
N6 C19 1.351(6) . ?
N6 B1 1.539(6) . ?
N4 C14 1.344(6) . ?
N4 N3 1.375(5) . ?
N4 B1 1.534(6) . ?
N3 C12 1.341(6) . ?
N2 C9 1.351(6) . ?
N2 N1 1.372(5) . ?
N2 B1 1.559(6) . ?
N1 C7 1.348(6) . ?
O2 C5 1.134(7) . ?
C8 C9 1.379(7) . ?
C8 C7 1.384(7) . ?
O1 C4 1.128(7) . ?
C1 C2 1.361(7) . ?
C13 C12 1.372(7) . ?
C13 C14 1.374(7) . ?
C14 C15 1.484(7) . ?
C17 C18 1.384(8) . ?
C17 C16 1.490(8) . ?
C12 C11 1.498(7) . ?
C19 C18 1.380(8) . ?
C19 C20 1.486(7) . ?
C2 C3 1.217(8) . ?
C9 C10 1.491(7) . ?
C7 C6 1.486(7) . ?
C3 C3 1.352(11) 5_655 ?
Cl3 C21 1.66(3) . ?
C21 Cl2 1.79(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 Au1 Cl1 165.97(14) . . ?
C1 Au1 W1 43.24(13) . . ?
Cl1 Au1 W1 150.57(5) . . ?
C1 W1 C4 75.4(2) . . ?
C1 W1 C5 77.6(2) . . ?
C4 W1 C5 90.5(2) . . ?
C1 W1 N5 110.52(19) . . ?
C4 W1 N5 90.67(19) . . ?
C5 W1 N5 171.84(19) . . ?
C1 W1 N1 152.93(18) . . ?
C4 W1 N1 81.65(18) . . ?
C5 W1 N1 88.52(19) . . ?
N5 W1 N1 83.66(14) . . ?
C1 W1 N3 119.04(18) . . ?
C4 W1 N3 165.44(18) . . ?
C5 W1 N3 91.32(18) . . ?
N5 W1 N3 85.55(14) . . ?
N1 W1 N3 83.96(14) . . ?
C1 W1 Au1 46.14(15) . . ?
C4 W1 Au1 113.27(16) . . ?
C5 W1 Au1 102.68(16) . . ?
N5 W1 Au1 84.25(11) . . ?
N1 W1 Au1 160.88(10) . . ?
N3 W1 Au1 80.38(10) . . ?
C17 N5 N6 107.1(4) . . ?
C17 N5 W1 133.4(3) . . ?
N6 N5 W1 119.5(3) . . ?
C19 N6 N5 109.8(4) . . ?
C19 N6 B1 130.2(4) . . ?
N5 N6 B1 119.6(4) . . ?
C14 N4 N3 109.7(4) . . ?
C14 N4 B1 129.8(4) . . ?
N3 N4 B1 120.4(4) . . ?
C12 N3 N4 106.4(4) . . ?
C12 N3 W1 134.8(3) . . ?
N4 N3 W1 118.6(3) . . ?
C9 N2 N1 109.2(4) . . ?
C9 N2 B1 128.6(4) . . ?
N1 N2 B1 122.1(3) . . ?
C7 N1 N2 107.4(4) . . ?
C7 N1 W1 135.4(3) . . ?
N2 N1 W1 117.2(3) . . ?
C9 C8 C7 106.9(4) . . ?
C2 C1 W1 148.1(4) . . ?
C2 C1 Au1 121.2(4) . . ?
W1 C1 Au1 90.6(2) . . ?
C12 C13 C14 107.0(4) . . ?
O2 C5 W1 175.3(6) . . ?
N4 C14 C13 107.3(4) . . ?
N4 C14 C15 123.0(5) . . ?
C13 C14 C15 129.7(5) . . ?
N5 C17 C18 108.9(5) . . ?
N5 C17 C16 122.9(5) . . ?
C18 C17 C16 128.2(5) . . ?
N3 C12 C13 109.5(4) . . ?
N3 C12 C11 123.4(4) . . ?
C13 C12 C11 127.1(5) . . ?
N6 C19 C18 107.1(5) . . ?
N6 C19 C20 123.2(5) . . ?
C18 C19 C20 129.7(5) . . ?
C3 C2 C1 176.7(7) . . ?
N2 C9 C8 107.7(4) . . ?
N2 C9 C10 123.8(5) . . ?
C8 C9 C10 128.6(5) . . ?
N4 B1 N6 109.3(4) . . ?
N4 B1 N2 108.0(4) . . ?
N6 B1 N2 109.2(4) . . ?
O1 C4 W1 177.7(6) . . ?
N1 C7 C8 108.8(4) . . ?
N1 C7 C6 124.8(5) . . ?
C8 C7 C6 126.4(5) . . ?
C19 C18 C17 107.1(5) . . ?
C2 C3 C3 179.8(10) . 5_655 ?
Cl3 C21 Cl2 117.2(10) . . ?

_refine_diff_density_max         1.530
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.133


####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1921216'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H56 B2 N12 O4 Pt W2'
_chemical_formula_sum            'C48 H56 B2 N12 O4 Pt W2'
_chemical_formula_weight         1449.45

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.3621(3)
_cell_length_b                   16.0810(4)
_cell_length_c                   16.1949(5)
_cell_angle_alpha                97.672(2)
_cell_angle_beta                 104.883(3)
_cell_angle_gamma                98.388(2)
_cell_volume                     2538.59(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    6311
_cell_measurement_theta_min      4.5030
_cell_measurement_theta_max      70.7290

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    13.687
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79834
_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            14756
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.649
_diffrn_reflns_theta_max         70.996
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             9452
_reflns_number_gt                7837
_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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0325P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9452
_refine_ls_number_parameters     634
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0780
_refine_ls_wR_factor_gt          0.0737
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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 0.95798(2) 0.39873(2) 0.67942(2) 0.02307(7) Uani 1 1 d . . . . .
W1 W 0.73584(3) 0.27257(2) 0.60058(2) 0.01963(7) Uani 1 1 d . . . . .
W2 W 0.47044(3) 0.75905(2) 0.93863(2) 0.02214(7) Uani 1 1 d . . . . .
O1 O 0.9491(5) 0.3010(3) 0.4958(3) 0.0332(10) Uani 1 1 d . . . . .
N6 N 0.4237(5) 0.2052(3) 0.5760(3) 0.0260(10) Uani 1 1 d . . . . .
N5 N 0.5498(5) 0.2237(3) 0.6366(3) 0.0239(10) Uani 1 1 d . . . . .
N3 N 0.5938(5) 0.3315(3) 0.5094(3) 0.0243(10) Uani 1 1 d . . . . .
N7 N 0.4276(5) 0.8734(3) 1.0192(3) 0.0234(10) Uani 1 1 d . . . . .
N9 N 0.3063(5) 0.7900(3) 0.8376(3) 0.0234(10) Uani 1 1 d . . . . .
N2 N 0.5062(5) 0.1370(3) 0.4574(3) 0.0236(10) Uani 1 1 d . . . . .
N1 N 0.6444(5) 0.1553(3) 0.4960(3) 0.0254(10) Uani 1 1 d . . . . .
N10 N 0.1966(5) 0.8160(3) 0.8573(3) 0.0244(10) Uani 1 1 d . . . . .
N8 N 0.2937(5) 0.8755(3) 1.0167(3) 0.0242(10) Uani 1 1 d . . . . .
N4 N 0.4681(5) 0.2875(3) 0.4612(3) 0.0270(11) Uani 1 1 d . . . . .
N11 N 0.2991(5) 0.6928(3) 0.9779(3) 0.0224(10) Uani 1 1 d . . . . .
O2 O 0.9271(5) 0.1683(3) 0.7116(4) 0.0442(12) Uani 1 1 d . . . . .
N12 N 0.1796(5) 0.7226(3) 0.9681(3) 0.0274(11) Uani 1 1 d . . . . .
C16 C 1.0214(7) 0.5234(4) 0.7676(5) 0.0375(16) Uani 1 1 d . . . . .
H16 H 0.948205 0.542766 0.788537 0.045 Uiso 1 1 calc R U . . .
O4 O 0.7074(6) 0.7376(4) 1.0962(4) 0.0514(14) Uani 1 1 d . . . . .
C1 C 0.7697(6) 0.3723(3) 0.6937(4) 0.0230(11) Uani 1 1 d . . . . .
O3 O 0.7178(6) 0.8497(3) 0.8854(5) 0.0583(17) Uani 1 1 d . . . . .
C2 C 0.7137(6) 0.4267(4) 0.7387(4) 0.0263(12) Uani 1 1 d . . . . .
C22 C 0.4743(7) 0.0611(4) 0.4010(4) 0.0255(12) Uani 1 1 d . . . . .
C11 C 1.1272(7) 0.4572(4) 0.6321(5) 0.0349(15) Uani 1 1 d . . . . .
H11 H 1.106413 0.447825 0.568640 0.042 Uiso 1 1 calc R U . . .
C7 C 0.8830(6) 0.2994(3) 0.5449(4) 0.0256(12) Uani 1 1 d . . . . .
C25 C 0.6108(7) 0.4081(4) 0.4832(4) 0.0274(12) Uani 1 1 d . . . . .
C4 C 0.6124(6) 0.5446(4) 0.8092(4) 0.0268(12) Uani 1 1 d . . . . .
C21 C 0.5921(7) 0.0311(4) 0.4039(4) 0.0285(13) Uani 1 1 d . . . . .
H21 H 0.600961 -0.019269 0.372151 0.034 Uiso 1 1 calc R U . . .
C3 C 0.6634(6) 0.4817(4) 0.7731(4) 0.0264(12) Uani 1 1 d . . . . .
C46 C 0.1531(7) 0.6020(4) 1.0182(4) 0.0339(14) Uani 1 1 d . . . . .
H46 H 0.115848 0.555205 1.038247 0.041 Uiso 1 1 calc R U . . .
C30 C 0.5280(7) 0.2153(3) 0.7133(4) 0.0266(12) Uani 1 1 d . . . . .
C20 C 0.6962(7) 0.0909(4) 0.4638(4) 0.0272(12) Uani 1 1 d . . . . .
C12 C 1.1657(6) 0.3886(4) 0.6676(5) 0.0344(15) Uani 1 1 d . . . . .
H12 H 1.168108 0.339792 0.625113 0.041 Uiso 1 1 calc R U . . .
C19 C 0.8417(7) 0.0862(4) 0.4893(5) 0.0325(14) Uani 1 1 d . . . . .
H19A H 0.895067 0.141683 0.494366 0.049 Uiso 1 1 calc R U . . .
H19B H 0.860341 0.046552 0.446023 0.049 Uiso 1 1 calc R U . . .
H19C H 0.864480 0.067339 0.544143 0.049 Uiso 1 1 calc R U . . .
C27 C 0.4080(7) 0.3348(4) 0.4050(4) 0.0329(14) Uani 1 1 d . . . . .
C37 C 0.2899(7) 0.9377(4) 1.0808(4) 0.0260(12) Uani 1 1 d . . . . .
C45 C 0.2830(7) 0.6200(4) 1.0086(4) 0.0294(13) Uani 1 1 d . . . . .
C41 C 0.1740(7) 0.8246(4) 0.7197(4) 0.0337(14) Uani 1 1 d . . . . .
H41 H 0.139924 0.833104 0.663150 0.040 Uiso 1 1 calc R U . . .
C43 C -0.0061(8) 0.8743(5) 0.7887(5) 0.0429(17) Uani 1 1 d . . . . .
H43A H -0.065932 0.835874 0.809004 0.064 Uiso 1 1 calc R U . . .
H43B H -0.051613 0.881632 0.731317 0.064 Uiso 1 1 calc R U . . .
H43C H 0.019452 0.928607 0.827110 0.064 Uiso 1 1 calc R U . . .
C47 C 0.0902(7) 0.6683(4) 0.9918(4) 0.0321(14) Uani 1 1 d . . . . .
C15 C 1.0812(8) 0.4632(4) 0.8128(4) 0.0387(16) Uani 1 1 d . . . . .
H15 H 1.041745 0.448315 0.858950 0.046 Uiso 1 1 calc R U . . .
C40 C 0.2936(7) 0.7949(4) 0.7536(4) 0.0277(13) Uani 1 1 d . . . . .
C24 C 0.7333(7) 0.4769(4) 0.5226(5) 0.0336(14) Uani 1 1 d . . . . .
H24A H 0.741722 0.494166 0.583149 0.050 Uiso 1 1 calc R U . . .
H24B H 0.723944 0.524920 0.493704 0.050 Uiso 1 1 calc R U . . .
H24C H 0.812885 0.455717 0.516427 0.050 Uiso 1 1 calc R U . . .
C31 C 0.3881(7) 0.1922(4) 0.7011(5) 0.0334(15) Uani 1 1 d . . . . .
H31 H 0.344975 0.182859 0.743683 0.040 Uiso 1 1 calc R U . . .
C26 C 0.4954(7) 0.4113(4) 0.4175(4) 0.0322(14) Uani 1 1 d . . . . .
H26 H 0.480444 0.456415 0.387971 0.039 Uiso 1 1 calc R U . . .
C8 C 0.8565(6) 0.2066(4) 0.6721(4) 0.0282(13) Uani 1 1 d . . . . .
C5 C 0.5664(6) 0.6025(4) 0.8422(4) 0.0272(13) Uani 1 1 d . . . . .
C44 C 0.3948(8) 0.5723(4) 1.0323(5) 0.0352(14) Uani 1 1 d . . . . .
H44A H 0.444355 0.572200 0.989703 0.053 Uiso 1 1 calc R U . . .
H44B H 0.357802 0.514606 1.034438 0.053 Uiso 1 1 calc R U . . .
H44C H 0.454865 0.599273 1.088205 0.053 Uiso 1 1 calc R U . . .
C9 C 0.6247(7) 0.8219(4) 0.9046(5) 0.0329(15) Uani 1 1 d . . . . .
C10 C 0.6166(7) 0.7444(4) 1.0400(5) 0.0339(15) Uani 1 1 d . . . . .
C42 C 0.1172(7) 0.8386(4) 0.7869(4) 0.0296(13) Uani 1 1 d . . . . .
C28 C 0.2711(8) 0.3055(5) 0.3428(6) 0.049(2) Uani 1 1 d . . . . .
H28A H 0.270329 0.254146 0.304704 0.074 Uiso 1 1 calc R U . . .
H28B H 0.249069 0.349013 0.309272 0.074 Uiso 1 1 calc R U . . .
H28C H 0.205259 0.294305 0.374109 0.074 Uiso 1 1 calc R U . . .
C23 C 0.3324(8) 0.0235(4) 0.3475(5) 0.0402(17) Uani 1 1 d . . . . .
H23A H 0.274941 0.015664 0.384914 0.060 Uiso 1 1 calc R U . . .
H23B H 0.331097 -0.030697 0.313923 0.060 Uiso 1 1 calc R U . . .
H23C H 0.299827 0.061312 0.309174 0.060 Uiso 1 1 calc R U . . .
C36 C 0.4231(7) 0.9772(4) 1.1239(4) 0.0313(14) Uani 1 1 d . . . . .
H36 H 0.451569 1.022439 1.170680 0.038 Uiso 1 1 calc R U . . .
C6 C 0.5164(6) 0.6653(4) 0.8794(4) 0.0257(12) Uani 1 1 d . . . . .
C35 C 0.5051(7) 0.9365(3) 1.0841(4) 0.0268(12) Uani 1 1 d . . . . .
C34 C 0.6560(7) 0.9551(4) 1.1044(5) 0.0346(14) Uani 1 1 d . . . . .
H34A H 0.692605 0.910553 1.131153 0.052 Uiso 1 1 calc R U . . .
H34B H 0.691212 1.008750 1.143419 0.052 Uiso 1 1 calc R U . . .
H34C H 0.681463 0.957902 1.051748 0.052 Uiso 1 1 calc R U . . .
C32 C 0.3274(7) 0.1861(4) 0.6154(4) 0.0292(13) Uani 1 1 d . . . . .
C17 C 1.0927(9) 0.5873(4) 0.7271(6) 0.048(2) Uani 1 1 d . . . . .
H17A H 1.149287 0.633362 0.772614 0.057 Uiso 1 1 calc R U . . .
H17B H 1.025152 0.611473 0.689179 0.057 Uiso 1 1 calc R U . . .
B1 B 0.4157(7) 0.1990(4) 0.4793(5) 0.0255(13) Uani 1 1 d . . . . .
H1 H 0.321501 0.177799 0.443870 0.031 Uiso 1 1 calc R U . . .
C29 C 0.6392(8) 0.2293(4) 0.7964(4) 0.0354(15) Uani 1 1 d . . . . .
H29A H 0.701287 0.191506 0.790649 0.053 Uiso 1 1 calc R U . . .
H29B H 0.600823 0.217947 0.842650 0.053 Uiso 1 1 calc R U . . .
H29C H 0.686861 0.287415 0.809124 0.053 Uiso 1 1 calc R U . . .
B2 B 0.1775(7) 0.8130(4) 0.9487(4) 0.0266(14) Uani 1 1 d . . . . .
H2 H 0.090384 0.828835 0.950645 0.032 Uiso 1 1 calc R U . . .
C33 C 0.1804(7) 0.1623(5) 0.5672(6) 0.0444(18) Uani 1 1 d . . . . .
H33A H 0.153401 0.207342 0.537270 0.067 Uiso 1 1 calc R U . . .
H33B H 0.127959 0.153431 0.607320 0.067 Uiso 1 1 calc R U . . .
H33C H 0.165001 0.110609 0.525837 0.067 Uiso 1 1 calc R U . . .
C39 C 0.3948(8) 0.7704(4) 0.7081(5) 0.0382(16) Uani 1 1 d . . . . .
H39A H 0.472762 0.815689 0.723614 0.057 Uiso 1 1 calc R U . . .
H39B H 0.354183 0.760478 0.646405 0.057 Uiso 1 1 calc R U . . .
H39C H 0.422368 0.719232 0.724952 0.057 Uiso 1 1 calc R U . . .
C38 C 0.1593(8) 0.9538(4) 1.0971(5) 0.0378(16) Uani 1 1 d . . . . .
H38A H 0.102529 0.968035 1.046075 0.057 Uiso 1 1 calc R U . . .
H38B H 0.177985 1.000241 1.144874 0.057 Uiso 1 1 calc R U . . .
H38C H 0.113483 0.903321 1.110757 0.057 Uiso 1 1 calc R U . . .
C13 C 1.2587(8) 0.3938(5) 0.7574(5) 0.0472(19) Uani 1 1 d . . . . .
H13A H 1.351865 0.411996 0.756743 0.057 Uiso 1 1 calc R U . . .
H13B H 1.251032 0.337159 0.772277 0.057 Uiso 1 1 calc R U . . .
C18 C 1.1810(9) 0.5506(5) 0.6750(6) 0.0467(19) Uani 1 1 d . . . . .
H18A H 1.271831 0.555636 0.713271 0.056 Uiso 1 1 calc R U . . .
H18B H 1.187811 0.584303 0.630406 0.056 Uiso 1 1 calc R U . . .
C48 C -0.0501(8) 0.6825(5) 0.9893(6) 0.052(2) Uani 1 1 d . . . . .
H48A H -0.044841 0.731472 1.031778 0.078 Uiso 1 1 calc R U . . .
H48B H -0.100525 0.633062 1.001791 0.078 Uiso 1 1 calc R U . . .
H48C H -0.094993 0.691952 0.932566 0.078 Uiso 1 1 calc R U . . .
C14 C 1.2287(8) 0.4551(5) 0.8281(5) 0.0482(19) Uani 1 1 d . . . . .
H14A H 1.258565 0.436016 0.883000 0.058 Uiso 1 1 calc R U . . .
H14B H 1.282346 0.511272 0.833324 0.058 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 2.014(6) . ?
Pt1 C16 2.204(6) . ?
Pt1 C11 2.224(6) . ?
Pt1 C15 2.229(6) . ?
Pt1 C12 2.237(6) . ?
Pt1 C7 2.396(6) . ?
Pt1 W1 2.7351(4) . ?
W1 C1 1.972(5) . ?
W1 C7 1.986(6) . ?
W1 C8 2.001(7) . ?
W1 N3 2.216(5) . ?
W1 N5 2.221(5) . ?
W1 N1 2.264(5) . ?
W2 C6 1.865(6) . ?
W2 C10 1.994(8) . ?
W2 C9 2.003(6) . ?
W2 N9 2.203(5) . ?
W2 N11 2.215(5) . ?
W2 N7 2.276(4) . ?
O1 C7 1.176(8) . ?
N6 C32 1.337(8) . ?
N6 N5 1.382(7) . ?
N6 B1 1.535(9) . ?
N5 C30 1.339(8) . ?
N3 C25 1.357(8) . ?
N3 N4 1.367(7) . ?
N7 C35 1.349(8) . ?
N7 N8 1.384(7) . ?
N9 C40 1.347(8) . ?
N9 N10 1.363(7) . ?
N2 C22 1.364(7) . ?
N2 N1 1.377(7) . ?
N2 B1 1.532(8) . ?
N1 C20 1.340(8) . ?
N10 C42 1.351(9) . ?
N10 B2 1.549(8) . ?
N8 C37 1.354(7) . ?
N8 B2 1.531(8) . ?
N4 C27 1.351(9) . ?
N4 B1 1.542(8) . ?
N11 C45 1.336(8) . ?
N11 N12 1.371(7) . ?
O2 C8 1.149(9) . ?
N12 C47 1.344(8) . ?
N12 B2 1.530(9) . ?
C16 C15 1.408(11) . ?
C16 C17 1.496(10) . ?
C16 H16 0.9800 . ?
O4 C10 1.159(9) . ?
C1 C2 1.351(8) . ?
O3 C9 1.137(8) . ?
C2 C3 1.232(9) . ?
C22 C21 1.369(9) . ?
C22 C23 1.492(9) . ?
C11 C12 1.374(11) . ?
C11 C18 1.525(9) . ?
C11 H11 0.9800 . ?
C25 C26 1.395(10) . ?
C25 C24 1.492(9) . ?
C4 C5 1.227(9) . ?
C4 C3 1.342(9) . ?
C21 C20 1.392(9) . ?
C21 H21 0.9300 . ?
C46 C47 1.387(10) . ?
C46 C45 1.389(10) . ?
C46 H46 0.9300 . ?
C30 C31 1.398(9) . ?
C30 C29 1.494(10) . ?
C20 C19 1.473(9) . ?
C12 C13 1.509(11) . ?
C12 H12 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C27 C26 1.375(10) . ?
C27 C28 1.481(10) . ?
C37 C36 1.389(10) . ?
C37 C38 1.495(9) . ?
C45 C44 1.478(10) . ?
C41 C42 1.372(9) . ?
C41 C40 1.399(10) . ?
C41 H41 0.9300 . ?
C43 C42 1.480(10) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C47 C48 1.495(10) . ?
C15 C14 1.512(11) . ?
C15 H15 0.9800 . ?
C40 C39 1.497(9) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C31 C32 1.352(10) . ?
C31 H31 0.9300 . ?
C26 H26 0.9300 . ?
C5 C6 1.343(8) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C36 C35 1.377(9) . ?
C36 H36 0.9300 . ?
C35 C34 1.489(9) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C32 C33 1.489(10) . ?
C17 C18 1.523(11) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
B1 H1 0.9800 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
B2 H2 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C13 C14 1.532(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 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 C16 96.4(2) . . ?
C1 Pt1 C11 158.9(3) . . ?
C16 Pt1 C11 80.0(3) . . ?
C1 Pt1 C15 102.4(3) . . ?
C16 Pt1 C15 37.0(3) . . ?
C11 Pt1 C15 87.3(3) . . ?
C1 Pt1 C12 163.4(2) . . ?
C16 Pt1 C12 95.5(2) . . ?
C11 Pt1 C12 35.9(3) . . ?
C15 Pt1 C12 80.6(3) . . ?
C1 Pt1 C7 89.2(2) . . ?
C16 Pt1 C7 158.2(3) . . ?
C11 Pt1 C7 87.2(2) . . ?
C15 Pt1 C7 160.4(2) . . ?
C12 Pt1 C7 83.9(2) . . ?
C1 Pt1 W1 46.04(15) . . ?
C16 Pt1 W1 141.94(19) . . ?
C11 Pt1 W1 131.82(17) . . ?
C15 Pt1 W1 139.2(2) . . ?
C12 Pt1 W1 122.48(16) . . ?
C7 Pt1 W1 44.94(15) . . ?
C1 W1 C7 103.5(2) . . ?
C1 W1 C8 95.5(2) . . ?
C7 W1 C8 87.1(3) . . ?
C1 W1 N3 91.3(2) . . ?
C7 W1 N3 92.4(2) . . ?
C8 W1 N3 173.1(2) . . ?
C1 W1 N5 87.9(2) . . ?
C7 W1 N5 167.9(2) . . ?
C8 W1 N5 96.0(2) . . ?
N3 W1 N5 83.14(19) . . ?
C1 W1 N1 166.0(2) . . ?
C7 W1 N1 89.2(2) . . ?
C8 W1 N1 90.9(2) . . ?
N3 W1 N1 82.23(18) . . ?
N5 W1 N1 79.07(18) . . ?
C1 W1 Pt1 47.32(17) . . ?
C7 W1 Pt1 58.45(16) . . ?
C8 W1 Pt1 79.85(17) . . ?
N3 W1 Pt1 105.68(13) . . ?
N5 W1 Pt1 133.60(12) . . ?
N1 W1 Pt1 146.51(13) . . ?
C6 W2 C10 85.0(3) . . ?
C6 W2 C9 81.9(2) . . ?
C10 W2 C9 84.1(3) . . ?
C6 W2 N9 102.4(2) . . ?
C10 W2 N9 172.5(2) . . ?
C9 W2 N9 96.4(2) . . ?
C6 W2 N11 99.6(2) . . ?
C10 W2 N11 96.0(2) . . ?
C9 W2 N11 178.5(2) . . ?
N9 W2 N11 83.30(19) . . ?
C6 W2 N7 175.8(2) . . ?
C10 W2 N7 90.8(2) . . ?
C9 W2 N7 97.2(2) . . ?
N9 W2 N7 81.72(18) . . ?
N11 W2 N7 81.30(18) . . ?
C32 N6 N5 109.4(5) . . ?
C32 N6 B1 131.0(5) . . ?
N5 N6 B1 119.1(5) . . ?
C30 N5 N6 106.6(5) . . ?
C30 N5 W1 132.1(4) . . ?
N6 N5 W1 120.9(4) . . ?
C25 N3 N4 106.8(5) . . ?
C25 N3 W1 131.1(4) . . ?
N4 N3 W1 121.8(4) . . ?
C35 N7 N8 106.8(5) . . ?
C35 N7 W2 134.3(4) . . ?
N8 N7 W2 117.7(3) . . ?
C40 N9 N10 107.2(5) . . ?
C40 N9 W2 131.8(4) . . ?
N10 N9 W2 120.8(4) . . ?
C22 N2 N1 108.9(5) . . ?
C22 N2 B1 130.5(5) . . ?
N1 N2 B1 120.6(4) . . ?
C20 N1 N2 107.2(5) . . ?
C20 N1 W1 133.1(4) . . ?
N2 N1 W1 119.6(3) . . ?
C42 N10 N9 109.6(5) . . ?
C42 N10 B2 130.6(5) . . ?
N9 N10 B2 119.8(5) . . ?
C37 N8 N7 109.3(5) . . ?
C37 N8 B2 130.1(5) . . ?
N7 N8 B2 120.6(5) . . ?
C27 N4 N3 109.9(5) . . ?
C27 N4 B1 130.9(6) . . ?
N3 N4 B1 119.2(5) . . ?
C45 N11 N12 107.1(5) . . ?
C45 N11 W2 131.3(4) . . ?
N12 N11 W2 121.4(4) . . ?
C47 N12 N11 109.5(5) . . ?
C47 N12 B2 131.4(6) . . ?
N11 N12 B2 118.1(5) . . ?
C15 C16 C17 125.5(7) . . ?
C15 C16 Pt1 72.4(3) . . ?
C17 C16 Pt1 109.7(5) . . ?
C15 C16 H16 113.8 . . ?
C17 C16 H16 113.8 . . ?
Pt1 C16 H16 113.8 . . ?
C2 C1 W1 146.2(5) . . ?
C2 C1 Pt1 124.9(4) . . ?
W1 C1 Pt1 86.6(2) . . ?
C3 C2 C1 173.1(7) . . ?
N2 C22 C21 107.9(5) . . ?
N2 C22 C23 122.4(6) . . ?
C21 C22 C23 129.6(5) . . ?
C12 C11 C18 124.9(7) . . ?
C12 C11 Pt1 72.6(4) . . ?
C18 C11 Pt1 111.8(5) . . ?
C12 C11 H11 113.5 . . ?
C18 C11 H11 113.5 . . ?
Pt1 C11 H11 113.5 . . ?
O1 C7 W1 163.9(5) . . ?
O1 C7 Pt1 119.4(4) . . ?
W1 C7 Pt1 76.61(19) . . ?
N3 C25 C26 109.0(6) . . ?
N3 C25 C24 123.7(6) . . ?
C26 C25 C24 127.3(6) . . ?
C5 C4 C3 179.6(7) . . ?
C22 C21 C20 106.5(5) . . ?
C22 C21 H21 126.7 . . ?
C20 C21 H21 126.7 . . ?
C2 C3 C4 177.2(7) . . ?
C47 C46 C45 105.8(6) . . ?
C47 C46 H46 127.1 . . ?
C45 C46 H46 127.1 . . ?
N5 C30 C31 108.6(6) . . ?
N5 C30 C29 123.6(6) . . ?
C31 C30 C29 127.7(6) . . ?
N1 C20 C21 109.5(6) . . ?
N1 C20 C19 124.0(5) . . ?
C21 C20 C19 126.5(5) . . ?
C11 C12 C13 125.2(6) . . ?
C11 C12 Pt1 71.6(4) . . ?
C13 C12 Pt1 108.2(5) . . ?
C11 C12 H12 114.4 . . ?
C13 C12 H12 114.4 . . ?
Pt1 C12 H12 114.4 . . ?
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 . . ?
N4 C27 C26 108.0(6) . . ?
N4 C27 C28 123.7(6) . . ?
C26 C27 C28 128.4(7) . . ?
N8 C37 C36 107.5(5) . . ?
N8 C37 C38 122.1(6) . . ?
C36 C37 C38 130.3(5) . . ?
N11 C45 C46 109.7(6) . . ?
N11 C45 C44 122.2(6) . . ?
C46 C45 C44 128.0(6) . . ?
C42 C41 C40 106.1(6) . . ?
C42 C41 H41 126.9 . . ?
C40 C41 H41 126.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N12 C47 C46 107.9(6) . . ?
N12 C47 C48 123.0(7) . . ?
C46 C47 C48 129.1(7) . . ?
C16 C15 C14 124.3(7) . . ?
C16 C15 Pt1 70.5(4) . . ?
C14 C15 Pt1 111.2(5) . . ?
C16 C15 H15 114.3 . . ?
C14 C15 H15 114.3 . . ?
Pt1 C15 H15 114.3 . . ?
N9 C40 C41 108.9(6) . . ?
N9 C40 C39 122.8(6) . . ?
C41 C40 C39 128.3(6) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C32 C31 C30 106.9(6) . . ?
C32 C31 H31 126.6 . . ?
C30 C31 H31 126.6 . . ?
C27 C26 C25 106.4(6) . . ?
C27 C26 H26 126.8 . . ?
C25 C26 H26 126.8 . . ?
O2 C8 W1 178.4(6) . . ?
C4 C5 C6 179.1(7) . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O3 C9 W2 172.6(6) . . ?
O4 C10 W2 175.7(7) . . ?
N10 C42 C41 108.1(6) . . ?
N10 C42 C43 122.7(6) . . ?
C41 C42 C43 129.1(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 . . ?
C35 C36 C37 106.7(5) . . ?
C35 C36 H36 126.6 . . ?
C37 C36 H36 126.6 . . ?
C5 C6 W2 172.5(5) . . ?
N7 C35 C36 109.7(6) . . ?
N7 C35 C34 121.9(5) . . ?
C36 C35 C34 128.4(6) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N6 C32 C31 108.5(6) . . ?
N6 C32 C33 122.4(6) . . ?
C31 C32 C33 129.2(6) . . ?
C16 C17 C18 114.0(6) . . ?
C16 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.6 . . ?
N2 B1 N6 108.3(5) . . ?
N2 B1 N4 109.1(5) . . ?
N6 B1 N4 109.8(5) . . ?
N2 B1 H1 109.9 . . ?
N6 B1 H1 109.9 . . ?
N4 B1 H1 109.9 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N12 B2 N8 109.1(5) . . ?
N12 B2 N10 109.4(5) . . ?
N8 B2 N10 109.4(5) . . ?
N12 B2 H2 109.6 . . ?
N8 B2 H2 109.6 . . ?
N10 B2 H2 109.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C12 C13 C14 114.0(6) . . ?
C12 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.6 . . ?
C17 C18 C11 113.7(6) . . ?
C17 C18 H18A 108.8 . . ?
C11 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
C11 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C15 C14 C13 115.3(6) . . ?
C15 C14 H14A 108.5 . . ?
C13 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C13 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?

_refine_diff_density_max         1.073
_refine_diff_density_min         -1.989
_refine_diff_density_rms         0.142

####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1921217'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-08-29 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         'C56 H68 B2 N12 O4 Pt2 W2, C2 H3 N'
_chemical_formula_sum            'C58 H71 B2 N13 O4 Pt2 W2'
_chemical_formula_weight         1793.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   16.8648(3)
_cell_length_b                   20.3717(4)
_cell_length_c                   19.2485(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.533(2)
_cell_angle_gamma                90
_cell_volume                     6151.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    9368
_cell_measurement_theta_min      4.7020
_cell_measurement_theta_max      70.6610

_exptl_crystal_description       irregular
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_F_000             3424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    15.489
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.44384
_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            20596
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.693
_diffrn_reflns_theta_max         71.014
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             11473
_reflns_number_gt                9697
_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)+(0.0495P)²+19.1072P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11473
_refine_ls_number_parameters     732
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.1023
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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 0.18576(2) 0.43831(2) 0.56480(2) 0.02934(8) Uani 1 1 d . . . . .
W2 W 0.23604(2) 0.88872(2) 0.42538(2) 0.02995(8) Uani 1 1 d . . . . .
Pt2 Pt 0.07190(2) 0.86110(2) 0.40875(2) 0.03854(9) Uani 1 1 d D . . . .
W1 W 0.23845(2) 0.40723(2) 0.45149(2) 0.03035(8) Uani 1 1 d . . . . .
O1 O 0.2468(4) 0.2936(3) 0.5639(3) 0.0463(12) Uani 1 1 d . . . . .
O3 O 0.0981(3) 0.9916(3) 0.3361(3) 0.0513(14) Uani 1 1 d . . . . .
N7 N 0.3223(3) 0.9714(3) 0.4174(3) 0.0323(11) Uani 1 1 d . . . . .
N5 N 0.3787(3) 0.4103(3) 0.4990(3) 0.0350(12) Uani 1 1 d . . . . .
N6 N 0.4255(3) 0.4061(3) 0.4528(3) 0.0359(12) Uani 1 1 d . . . . .
N3 N 0.2505(4) 0.4608(3) 0.3532(3) 0.0340(12) Uani 1 1 d . . . . .
N4 N 0.3177(4) 0.4483(3) 0.3317(3) 0.0359(12) Uani 1 1 d . . . . .
N9 N 0.3645(4) 0.8423(3) 0.4765(3) 0.0358(12) Uani 1 1 d . . . . .
N8 N 0.3909(4) 0.9580(3) 0.3972(3) 0.0351(12) Uani 1 1 d . . . . .
O2 O 0.0415(3) 0.3790(3) 0.3725(4) 0.0630(17) Uani 1 1 d . . . . .
O4 O 0.2341(4) 0.9492(3) 0.5754(3) 0.0591(16) Uani 1 1 d . . . . .
N11 N 0.2497(4) 0.8544(3) 0.3195(3) 0.0376(13) Uani 1 1 d . . . . .
N1 N 0.2672(4) 0.3223(3) 0.3890(3) 0.0394(13) Uani 1 1 d . . . . .
C12 C 0.1171(4) 0.3692(4) 0.6113(4) 0.0384(15) Uani 1 1 d . . . . .
H12 H 0.1121 0.3245 0.5914 0.046 Uiso 1 1 calc R U . . .
N10 N 0.4196(4) 0.8415(3) 0.4380(4) 0.0399(13) Uani 1 1 d . . . . .
C2 C 0.2059(4) 0.5590(3) 0.4832(4) 0.0306(13) Uani 1 1 d . . . . .
N12 N 0.3236(4) 0.8656(3) 0.3075(3) 0.0416(14) Uani 1 1 d . . . . .
C6 C 0.1809(4) 0.8086(4) 0.4402(4) 0.0370(14) Uani 1 1 d . . . . .
N2 N 0.3278(4) 0.3286(3) 0.3576(3) 0.0392(13) Uani 1 1 d . . . . .
C3 C 0.1991(4) 0.6183(4) 0.4803(4) 0.0385(15) Uani 1 1 d . . . . .
C11 C 0.1953(5) 0.3834(3) 0.6675(4) 0.0362(14) Uani 1 1 d . . . . .
H11 H 0.2360 0.3469 0.6796 0.043 Uiso 1 1 calc R U . . .
C5 C 0.1862(4) 0.7429(4) 0.4568(4) 0.0363(15) Uani 1 1 d . . . . .
C7 C 0.2394(4) 0.3425(3) 0.5290(4) 0.0362(14) Uani 1 1 d . . . . .
C8 C 0.1136(5) 0.3897(4) 0.4005(4) 0.0439(17) Uani 1 1 d . . . . .
C17 C 0.2286(6) 0.4993(4) 0.7183(4) 0.0495(18) Uani 1 1 d . . . . .
H17A H 0.2126 0.5291 0.7501 0.059 Uiso 1 1 calc R U . . .
H17B H 0.2899 0.5023 0.7321 0.059 Uiso 1 1 calc R U . . .
C1 C 0.2133(4) 0.4922(4) 0.4884(4) 0.0335(14) Uani 1 1 d . . . . .
C42 C 0.5086(4) 0.4136(4) 0.4937(4) 0.0373(15) Uani 1 1 d . . . . .
C4 C 0.1919(4) 0.6837(4) 0.4693(4) 0.0366(15) Uani 1 1 d . . . . .
C13 C 0.0338(5) 0.4001(4) 0.6055(5) 0.0460(18) Uani 1 1 d . . . . .
H13A H 0.0144 0.3795 0.6418 0.055 Uiso 1 1 calc R U . . .
H13B H -0.0082 0.3909 0.5563 0.055 Uiso 1 1 calc R U . . .
C15 C 0.1019(4) 0.5103(3) 0.5933(4) 0.0373(15) Uani 1 1 d . . . . .
H15 H 0.0773 0.5443 0.5555 0.045 Uiso 1 1 calc R U . . .
C40 C 0.4359(4) 0.4197(4) 0.5685(4) 0.0353(14) Uani 1 1 d . . . . .
C45 C 0.2014(4) 0.5057(4) 0.3046(4) 0.0387(15) Uani 1 1 d . . . . .
C37 C 0.3279(5) 0.2737(4) 0.3173(4) 0.0478(19) Uani 1 1 d . . . . .
C14 C 0.0374(5) 0.4745(4) 0.6181(5) 0.0477(18) Uani 1 1 d . . . . .
H14A H -0.0187 0.4927 0.5914 0.057 Uiso 1 1 calc R U . . .
H14B H 0.0513 0.4828 0.6709 0.057 Uiso 1 1 calc R U . . .
C52 C 0.4344(5) 1.0139(4) 0.4004(4) 0.0410(16) Uani 1 1 d . . . . .
C9 C 0.1389(4) 0.9471(4) 0.3716(4) 0.0382(15) Uani 1 1 d . . . . .
C51 C 0.3948(5) 1.0638(4) 0.4232(4) 0.0426(16) Uani 1 1 d . . . . .
H51 H 0.4110 1.1077 0.4298 0.051 Uiso 1 1 calc R U . . .
C41 C 0.5171(5) 0.4229(4) 0.5672(4) 0.0432(17) Uani 1 1 d . . . . .
H41 H 0.5675 0.4300 0.6077 0.052 Uiso 1 1 calc R U . . .
C43 C 0.5757(4) 0.4111(4) 0.4614(4) 0.0427(17) Uani 1 1 d . . . . .
H43A H 0.5898 0.3662 0.4562 0.064 Uiso 1 1 calc R U . . .
H43B H 0.6255 0.4337 0.4938 0.064 Uiso 1 1 calc R U . . .
H43C H 0.5553 0.4319 0.4132 0.064 Uiso 1 1 calc R U . . .
C44 C 0.1200(5) 0.5322(4) 0.3059(4) 0.0449(17) Uani 1 1 d . . . . .
H44A H 0.0961 0.5016 0.3307 0.067 Uiso 1 1 calc R U . . .
H44B H 0.0808 0.5389 0.2557 0.067 Uiso 1 1 calc R U . . .
H44C H 0.1305 0.5733 0.3322 0.067 Uiso 1 1 calc R U . . .
C50 C 0.3253(4) 1.0353(3) 0.4344(4) 0.0358(14) Uani 1 1 d . . . . .
C57 C 0.3139(6) 0.8479(4) 0.2376(5) 0.052(2) Uani 1 1 d . . . . .
C36 C 0.2690(5) 0.2317(4) 0.3254(5) 0.051(2) Uani 1 1 d . . . . .
H36 H 0.2565 0.1899 0.3050 0.062 Uiso 1 1 calc R U . . .
C01C C 0.2060(6) 0.4294(4) 0.7329(4) 0.0500(19) Uani 1 1 d . . . . .
H01A H 0.1534 0.4302 0.7425 0.060 Uiso 1 1 calc R U . . .
H01B H 0.2506 0.4125 0.7773 0.060 Uiso 1 1 calc R U . . .
C47 C 0.3106(5) 0.4843(4) 0.2709(4) 0.0448(17) Uani 1 1 d . . . . .
C35 C 0.2315(5) 0.2624(4) 0.3691(4) 0.0446(17) Uani 1 1 d . . . . .
C60 C 0.3993(4) 0.8033(4) 0.5351(4) 0.0405(16) Uani 1 1 d . . . . .
C46 C 0.2383(5) 0.5220(4) 0.2528(4) 0.0468(18) Uani 1 1 d . . . . .
H46 H 0.2180 0.5521 0.2139 0.056 Uiso 1 1 calc R U . . .
C39 C 0.4112(5) 0.4248(5) 0.6356(4) 0.0502(19) Uani 1 1 d . . . . .
H39A H 0.3780 0.4639 0.6320 0.075 Uiso 1 1 calc R U . . .
H39B H 0.4616 0.4267 0.6800 0.075 Uiso 1 1 calc R U . . .
H39C H 0.3780 0.3871 0.6378 0.075 Uiso 1 1 calc R U . . .
C56 C 0.2332(6) 0.8231(4) 0.2039(5) 0.053(2) Uani 1 1 d . . . . .
H56 H 0.2092 0.8066 0.1556 0.064 Uiso 1 1 calc R U . . .
C16 C 0.1864(5) 0.5210(3) 0.6389(4) 0.0389(15) Uani 1 1 d . . . . .
H16 H 0.2103 0.5615 0.6273 0.047 Uiso 1 1 calc R U . . .
C10 C 0.2358(5) 0.9266(4) 0.5212(4) 0.0406(16) Uani 1 1 d . . . . .
C49 C 0.2636(6) 1.0695(4) 0.4611(5) 0.0506(19) Uani 1 1 d . . . . .
H49A H 0.2066 1.0564 0.4311 0.076 Uiso 1 1 calc R U . . .
H49B H 0.2691 1.1161 0.4570 0.076 Uiso 1 1 calc R U . . .
H49C H 0.2753 1.0581 0.5123 0.076 Uiso 1 1 calc R U . . .
C61 C 0.4739(5) 0.7745(4) 0.5336(5) 0.0502(19) Uani 1 1 d . . . . .
H61 H 0.5085 0.7443 0.5675 0.060 Uiso 1 1 calc R U . . .
C59 C 0.3620(5) 0.7957(5) 0.5949(4) 0.053(2) Uani 1 1 d . . . . .
H59A H 0.3474 0.8382 0.6084 0.079 Uiso 1 1 calc R U . . .
H59B H 0.4031 0.7752 0.6380 0.079 Uiso 1 1 calc R U . . .
H59C H 0.3117 0.7689 0.5763 0.079 Uiso 1 1 calc R U . . .
C62 C 0.4855(5) 0.7993(4) 0.4728(5) 0.0470(18) Uani 1 1 d . . . . .
C34 C 0.1607(6) 0.2374(4) 0.3901(5) 0.054(2) Uani 1 1 d . . . . .
H34A H 0.1714 0.2482 0.4413 0.081 Uiso 1 1 calc R U . . .
H34B H 0.1568 0.1906 0.3840 0.081 Uiso 1 1 calc R U . . .
H34C H 0.1081 0.2571 0.3586 0.081 Uiso 1 1 calc R U . . .
C55 C 0.1945(5) 0.8275(4) 0.2565(4) 0.0447(17) Uani 1 1 d . . . . .
C90 C 0.6853(7) 0.3094(5) 0.6463(6) 0.064(2) Uani 1 1 d . . . . .
H90A H 0.6540 0.2975 0.5952 0.096 Uiso 1 1 calc R U . . .
H90B H 0.7305 0.2784 0.6682 0.096 Uiso 1 1 calc R U . . .
H90C H 0.7090 0.3525 0.6481 0.096 Uiso 1 1 calc R U . . .
B2 B 0.4047(5) 0.8883(4) 0.3724(5) 0.0432(19) Uani 1 1 d . . . . .
H2 H 0.4538 0.8877 0.3567 0.052 Uiso 1 1 calc R U . . .
C38 C 0.3826(6) 0.2655(6) 0.2719(5) 0.065(3) Uani 1 1 d . . . . .
H38A H 0.3544 0.2842 0.2233 0.097 Uiso 1 1 calc R U . . .
H38B H 0.3925 0.2196 0.2670 0.097 Uiso 1 1 calc R U . . .
H38C H 0.4361 0.2873 0.2963 0.097 Uiso 1 1 calc R U . . .
C91 C 0.6288(8) 0.3091(6) 0.6872(6) 0.072(3) Uani 1 1 d . . . . .
C54 C 0.1065(6) 0.8052(5) 0.2483(5) 0.062(2) Uani 1 1 d . . . . .
H54A H 0.1106 0.7719 0.2848 0.093 Uiso 1 1 calc R U . . .
H54B H 0.0780 0.7876 0.1991 0.093 Uiso 1 1 calc R U . . .
H54C H 0.0747 0.8418 0.2559 0.093 Uiso 1 1 calc R U . . .
C63 C 0.5562(6) 0.7863(5) 0.4443(6) 0.069(3) Uani 1 1 d . . . . .
H63A H 0.5325 0.7688 0.3945 0.103 Uiso 1 1 calc R U . . .
H63B H 0.5954 0.7551 0.4764 0.103 Uiso 1 1 calc R U . . .
H63C H 0.5856 0.8265 0.4438 0.103 Uiso 1 1 calc R U . . .
C53 C 0.5117(6) 1.0176(5) 0.3806(6) 0.058(2) Uani 1 1 d . . . . .
H53A H 0.5575 0.9939 0.4170 0.088 Uiso 1 1 calc R U . . .
H53B H 0.5280 1.0627 0.3800 0.088 Uiso 1 1 calc R U . . .
H53C H 0.4996 0.9987 0.3322 0.088 Uiso 1 1 calc R U . . .
N13 N 0.5842(8) 0.3092(6) 0.7180(6) 0.097(4) Uani 1 1 d . . . . .
C48 C 0.3739(6) 0.4802(6) 0.2330(5) 0.065(3) Uani 1 1 d . . . . .
H48A H 0.4304 0.4864 0.2693 0.098 Uiso 1 1 calc R U . . .
H48B H 0.3618 0.5138 0.1955 0.098 Uiso 1 1 calc R U . . .
H48C H 0.3701 0.4379 0.2101 0.098 Uiso 1 1 calc R U . . .
B1 B 0.3802(5) 0.3920(5) 0.3689(5) 0.0392(18) Uani 1 1 d . . . . .
H1 H 0.4224 0.3877 0.3452 0.047 Uiso 1 1 calc R U . . .
C58 C 0.3811(8) 0.8567(5) 0.2069(6) 0.069(3) Uani 1 1 d . . . . .
H58A H 0.4047 0.9000 0.2184 0.104 Uiso 1 1 calc R U . . .
H58B H 0.3573 0.8510 0.1536 0.104 Uiso 1 1 calc R U . . .
H58C H 0.4251 0.8247 0.2284 0.104 Uiso 1 1 calc R U . . .
C27 C -0.0228(10) 0.9342(9) 0.4159(9) 0.0452(18) Uani 0.494(10) 1 d D . P A 1
H27 H -0.0037 0.9799 0.4193 0.054 Uiso 0.494(10) 1 calc R U P A 1
C25 C -0.0532(10) 0.9081(8) 0.3426(10) 0.0452(18) Uani 0.494(10) 1 d D . P A 1
H25 H -0.0506 0.9388 0.3043 0.054 Uiso 0.494(10) 1 calc R U P A 1
C18 C -0.0103(9) 0.7729(8) 0.3848(9) 0.0452(18) Uani 0.494(10) 1 d D . P A 1
H18 H 0.0180 0.7312 0.3837 0.054 Uiso 0.494(10) 1 calc R U P A 1
C33 C -0.0029(10) 0.7956(8) 0.4555(10) 0.0452(18) Uani 0.494(10) 1 d D . P A 1
H33 H 0.0328 0.7676 0.4965 0.054 Uiso 0.494(10) 1 calc R U P A 1
C23 C -0.1227(10) 0.8578(9) 0.3142(12) 0.0619(19) Uani 0.494(10) 1 d D . P A 1
H23A H -0.1583 0.8687 0.2632 0.074 Uiso 0.494(10) 1 calc R U P A 1
H23B H -0.1580 0.8597 0.3441 0.074 Uiso 0.494(10) 1 calc R U P A 1
C29 C -0.0500(13) 0.9122(9) 0.4790(11) 0.0619(19) Uani 0.494(10) 1 d D . P A 1
H29A H -0.1017 0.9350 0.4756 0.074 Uiso 0.494(10) 1 calc R U P A 1
H29B H -0.0059 0.9233 0.5265 0.074 Uiso 0.494(10) 1 calc R U P A 1
C20 C -0.0894(10) 0.7880(9) 0.3162(10) 0.0619(19) Uani 0.494(10) 1 d D . P A 1
H20A H -0.1342 0.7575 0.3146 0.074 Uiso 0.494(10) 1 calc R U P A 1
H20B H -0.0762 0.7807 0.2718 0.074 Uiso 0.494(10) 1 calc R U P A 1
C31 C -0.0660(11) 0.8367(9) 0.4752(12) 0.0619(19) Uani 0.494(10) 1 d D . P A 1
H31A H -0.0657 0.8223 0.5233 0.074 Uiso 0.494(10) 1 calc R U P A 1
H31B H -0.1225 0.8284 0.4385 0.074 Uiso 0.494(10) 1 calc R U P A 1
C24 C -0.0471(10) 0.9054(8) 0.3250(9) 0.0452(18) Uani 0.506(10) 1 d D . P A 2
H24 H -0.0379 0.9341 0.2877 0.054 Uiso 0.506(10) 1 calc R U P A 2
C26 C -0.0348(10) 0.9355(8) 0.3942(9) 0.0452(18) Uani 0.506(10) 1 d D . P A 2
H26 H -0.0161 0.9814 0.3973 0.054 Uiso 0.506(10) 1 calc R U P A 2
C28 C -0.0803(12) 0.9190(9) 0.4466(12) 0.0619(19) Uani 0.506(10) 1 d D . P A 2
H28A H -0.1374 0.9041 0.4170 0.074 Uiso 0.506(10) 1 calc R U P A 2
H28B H -0.0859 0.9588 0.4720 0.074 Uiso 0.506(10) 1 calc R U P A 2
C30 C -0.0376(11) 0.8665(10) 0.5060(10) 0.0619(19) Uani 0.506(10) 1 d D . P A 2
H30A H 0.0037 0.8876 0.5494 0.074 Uiso 0.506(10) 1 calc R U P A 2
H30B H -0.0805 0.8463 0.5214 0.074 Uiso 0.506(10) 1 calc R U P A 2
C32 C 0.0073(9) 0.8131(8) 0.4790(9) 0.0452(18) Uani 0.506(10) 1 d D . P A 2
H32 H 0.0442 0.7845 0.5185 0.054 Uiso 0.506(10) 1 calc R U P A 2
C19 C -0.0235(9) 0.7848(8) 0.4080(9) 0.0452(18) Uani 0.506(10) 1 d D . P A 2
H19 H -0.0043 0.7396 0.4065 0.054 Uiso 0.506(10) 1 calc R U P A 2
C21 C -0.1100(9) 0.8000(10) 0.3492(11) 0.0619(19) Uani 0.506(10) 1 d D . P A 2
H21A H -0.1322 0.7600 0.3216 0.074 Uiso 0.506(10) 1 calc R U P A 2
H21B H -0.1480 0.8122 0.3746 0.074 Uiso 0.506(10) 1 calc R U P A 2
C22 C -0.1136(11) 0.8532(10) 0.2940(10) 0.0619(19) Uani 0.506(10) 1 d D . P A 2
H22A H -0.1064 0.8335 0.2508 0.074 Uiso 0.506(10) 1 calc R U P A 2
H22B H -0.1695 0.8735 0.2773 0.074 Uiso 0.506(10) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 2.021(7) . ?
Pt1 C16 2.205(7) . ?
Pt1 C12 2.210(7) . ?
Pt1 C11 2.225(6) . ?
Pt1 C15 2.240(6) . ?
Pt1 C7 2.358(7) . ?
Pt1 W1 2.7148(4) . ?
W2 C6 1.951(7) . ?
W2 C9 1.981(7) . ?
W2 C10 2.002(8) . ?
W2 N9 2.233(6) . ?
W2 N11 2.245(6) . ?
W2 N7 2.267(5) . ?
W2 Pt2 2.7260(4) . ?
Pt2 C6 2.018(7) . ?
Pt2 C18 2.212(15) . ?
Pt2 C27 2.224(17) . ?
Pt2 C19 2.234(14) . ?
Pt2 C33 2.239(15) . ?
Pt2 C25 2.239(17) . ?
Pt2 C32 2.248(15) . ?
Pt2 C24 2.251(16) . ?
Pt2 C26 2.290(16) . ?
Pt2 C9 2.334(6) . ?
W1 C1 1.976(7) . ?
W1 C7 1.985(7) . ?
W1 C8 2.001(8) . ?
W1 N5 2.202(5) . ?
W1 N3 2.256(5) . ?
W1 N1 2.258(6) . ?
O1 C7 1.183(9) . ?
O3 C9 1.190(9) . ?
N7 C50 1.338(9) . ?
N7 N8 1.377(8) . ?
N5 C40 1.345(9) . ?
N5 N6 1.391(8) . ?
N6 C42 1.341(9) . ?
N6 B1 1.539(10) . ?
N3 C45 1.353(9) . ?
N3 N4 1.367(8) . ?
N4 C47 1.349(10) . ?
N4 B1 1.545(10) . ?
N9 C60 1.328(9) . ?
N9 N10 1.385(8) . ?
N8 C52 1.344(9) . ?
N8 B2 1.544(10) . ?
O2 C8 1.156(10) . ?
O4 C10 1.149(9) . ?
N11 C55 1.345(10) . ?
N11 N12 1.366(9) . ?
N1 C35 1.353(10) . ?
N1 N2 1.371(8) . ?
C12 C11 1.395(10) . ?
C12 C13 1.506(10) . ?
C12 H12 0.9800 . ?
N10 C62 1.370(10) . ?
N10 B2 1.528(11) . ?
C2 C3 1.212(10) . ?
C2 C1 1.366(10) . ?
N12 C57 1.343(10) . ?
N12 B2 1.546(11) . ?
C6 C5 1.371(10) . ?
N2 C37 1.361(10) . ?
N2 B1 1.535(11) . ?
C3 C4 1.348(10) . ?
C11 C01C 1.527(11) . ?
C11 H11 0.9800 . ?
C5 C4 1.228(10) . ?
C17 C16 1.496(11) . ?
C17 C01C 1.526(12) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C42 C41 1.381(11) . ?
C42 C43 1.479(10) . ?
C13 C14 1.531(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C15 C16 1.390(10) . ?
C15 C14 1.525(10) . ?
C15 H15 0.9800 . ?
C40 C41 1.381(10) . ?
C40 C39 1.500(11) . ?
C45 C46 1.395(11) . ?
C45 C44 1.484(10) . ?
C37 C36 1.362(13) . ?
C37 C38 1.495(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C52 C51 1.375(11) . ?
C52 C53 1.487(10) . ?
C51 C50 1.394(10) . ?
C51 H51 0.9300 . ?
C41 H41 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C50 C49 1.492(10) . ?
C57 C56 1.371(14) . ?
C57 C58 1.470(12) . ?
C36 C35 1.374(11) . ?
C36 H36 0.9300 . ?
C01C H01A 0.9700 . ?
C01C H01B 0.9700 . ?
C47 C46 1.373(11) . ?
C47 C48 1.499(10) . ?
C35 C34 1.485(12) . ?
C60 C61 1.397(11) . ?
C60 C59 1.509(12) . ?
C46 H46 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C56 C55 1.394(12) . ?
C56 H56 0.9300 . ?
C16 H16 0.9800 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C61 C62 1.354(13) . ?
C61 H61 0.9300 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C62 C63 1.507(12) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C55 C54 1.505(13) . ?
C90 C91 1.442(15) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
B2 H2 0.9800 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C91 N13 1.116(15) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
B1 H1 0.9800 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C27 C25 1.416(17) . ?
C27 C29 1.516(18) . ?
C27 H27 0.9800 . ?
C25 C23 1.500(16) . ?
C25 H25 0.9800 . ?
C18 C33 1.399(19) . ?
C18 C20 1.524(17) . ?
C18 H18 0.9800 . ?
C33 C31 1.509(19) . ?
C33 H33 0.9800 . ?
C23 C20 1.524(19) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C29 C31 1.56(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C24 C26 1.411(17) . ?
C24 C22 1.502(16) . ?
C24 H24 0.9800 . ?
C26 C28 1.514(18) . ?
C26 H26 0.9800 . ?
C28 C30 1.54(2) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C30 C32 1.52(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C32 C19 1.398(19) . ?
C32 H32 0.9800 . ?
C19 C21 1.514(16) . ?
C19 H19 0.9800 . ?
C21 C22 1.503(18) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 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 C16 96.2(3) . . ?
C1 Pt1 C12 159.2(3) . . ?
C16 Pt1 C12 95.9(3) . . ?
C1 Pt1 C11 163.5(3) . . ?
C16 Pt1 C11 80.1(3) . . ?
C12 Pt1 C11 36.7(3) . . ?
C1 Pt1 C15 99.0(3) . . ?
C16 Pt1 C15 36.4(3) . . ?
C12 Pt1 C15 81.1(3) . . ?
C11 Pt1 C15 87.6(3) . . ?
C1 Pt1 C7 91.2(3) . . ?
C16 Pt1 C7 155.5(3) . . ?
C12 Pt1 C7 84.6(3) . . ?
C11 Pt1 C7 86.2(3) . . ?
C15 Pt1 C7 163.3(3) . . ?
C1 Pt1 W1 46.5(2) . . ?
C16 Pt1 W1 140.6(2) . . ?
C12 Pt1 W1 123.5(2) . . ?
C11 Pt1 W1 131.15(19) . . ?
C15 Pt1 W1 140.48(19) . . ?
C7 Pt1 W1 45.41(18) . . ?
C6 W2 C9 103.4(3) . . ?
C6 W2 C10 91.4(3) . . ?
C9 W2 C10 88.3(3) . . ?
C6 W2 N9 91.1(3) . . ?
C9 W2 N9 165.1(2) . . ?
C10 W2 N9 95.0(3) . . ?
C6 W2 N11 94.9(3) . . ?
C9 W2 N11 93.0(3) . . ?
C10 W2 N11 173.0(3) . . ?
N9 W2 N11 82.0(2) . . ?
C6 W2 N7 169.6(3) . . ?
C9 W2 N7 87.0(2) . . ?
C10 W2 N7 89.7(3) . . ?
N9 W2 N7 78.6(2) . . ?
N11 W2 N7 83.6(2) . . ?
C6 W2 Pt2 47.7(2) . . ?
C9 W2 Pt2 56.84(19) . . ?
C10 W2 Pt2 80.9(2) . . ?
N9 W2 Pt2 138.01(15) . . ?
N11 W2 Pt2 105.51(16) . . ?
N7 W2 Pt2 142.60(15) . . ?
C6 Pt2 C18 93.7(5) . . ?
C6 Pt2 C27 158.7(5) . . ?
C18 Pt2 C27 98.5(6) . . ?
C6 Pt2 C19 102.0(5) . . ?
C6 Pt2 C33 98.6(4) . . ?
C18 Pt2 C33 36.6(5) . . ?
C27 Pt2 C33 81.5(6) . . ?
C6 Pt2 C25 164.0(5) . . ?
C18 Pt2 C25 80.8(5) . . ?
C27 Pt2 C25 37.0(5) . . ?
C33 Pt2 C25 86.1(6) . . ?
C6 Pt2 C32 100.3(4) . . ?
C19 Pt2 C32 36.3(5) . . ?
C6 Pt2 C24 154.4(5) . . ?
C19 Pt2 C24 79.9(5) . . ?
C32 Pt2 C24 96.0(5) . . ?
C6 Pt2 C26 167.4(5) . . ?
C19 Pt2 C26 85.9(6) . . ?
C32 Pt2 C26 80.1(5) . . ?
C24 Pt2 C26 36.2(5) . . ?
C6 Pt2 C9 90.0(3) . . ?
C18 Pt2 C9 151.9(5) . . ?
C27 Pt2 C9 87.5(4) . . ?
C19 Pt2 C9 161.6(4) . . ?
C33 Pt2 C9 167.9(5) . . ?
C25 Pt2 C9 88.1(4) . . ?
C32 Pt2 C9 155.0(5) . . ?
C24 Pt2 C9 83.3(4) . . ?
C26 Pt2 C9 85.0(4) . . ?
C6 Pt2 W2 45.6(2) . . ?
C18 Pt2 W2 136.4(4) . . ?
C27 Pt2 W2 125.1(4) . . ?
C19 Pt2 W2 147.4(4) . . ?
C33 Pt2 W2 140.6(4) . . ?
C25 Pt2 W2 133.0(4) . . ?
C32 Pt2 W2 135.6(4) . . ?
C24 Pt2 W2 126.9(4) . . ?
C26 Pt2 W2 126.6(4) . . ?
C9 Pt2 W2 45.27(18) . . ?
C1 W1 C7 104.8(3) . . ?
C1 W1 C8 90.4(3) . . ?
C7 W1 C8 88.2(3) . . ?
C1 W1 N5 99.6(2) . . ?
C7 W1 N5 89.7(3) . . ?
C8 W1 N5 170.1(3) . . ?
C1 W1 N3 88.5(2) . . ?
C7 W1 N3 166.4(2) . . ?
C8 W1 N3 94.4(3) . . ?
N5 W1 N3 85.5(2) . . ?
C1 W1 N1 168.2(3) . . ?
C7 W1 N1 87.0(3) . . ?
C8 W1 N1 89.7(3) . . ?
N5 W1 N1 80.5(2) . . ?
N3 W1 N1 79.7(2) . . ?
C1 W1 Pt1 47.92(19) . . ?
C7 W1 Pt1 57.75(19) . . ?
C8 W1 Pt1 80.8(2) . . ?
N5 W1 Pt1 106.17(15) . . ?
N3 W1 Pt1 135.81(15) . . ?
N1 W1 Pt1 143.50(16) . . ?
C50 N7 N8 107.5(5) . . ?
C50 N7 W2 132.4(5) . . ?
N8 N7 W2 119.9(4) . . ?
C40 N5 N6 106.1(5) . . ?
C40 N5 W1 133.3(5) . . ?
N6 N5 W1 120.5(4) . . ?
C42 N6 N5 109.5(6) . . ?
C42 N6 B1 130.3(6) . . ?
N5 N6 B1 120.2(5) . . ?
C45 N3 N4 106.3(5) . . ?
C45 N3 W1 133.4(5) . . ?
N4 N3 W1 120.3(4) . . ?
C47 N4 N3 110.1(6) . . ?
C47 N4 B1 129.3(6) . . ?
N3 N4 B1 119.9(6) . . ?
C60 N9 N10 105.8(6) . . ?
C60 N9 W2 133.1(5) . . ?
N10 N9 W2 120.2(4) . . ?
C52 N8 N7 108.8(6) . . ?
C52 N8 B2 130.7(6) . . ?
N7 N8 B2 120.5(5) . . ?
C55 N11 N12 106.7(6) . . ?
C55 N11 W2 132.7(5) . . ?
N12 N11 W2 120.3(4) . . ?
C35 N1 N2 106.5(6) . . ?
C35 N1 W1 133.0(5) . . ?
N2 N1 W1 120.3(4) . . ?
C11 C12 C13 124.2(7) . . ?
C11 C12 Pt1 72.3(4) . . ?
C13 C12 Pt1 108.5(5) . . ?
C11 C12 H12 114.6 . . ?
C13 C12 H12 114.6 . . ?
Pt1 C12 H12 114.6 . . ?
C62 N10 N9 109.3(6) . . ?
C62 N10 B2 130.7(7) . . ?
N9 N10 B2 119.7(6) . . ?
C3 C2 C1 178.3(8) . . ?
C57 N12 N11 109.9(7) . . ?
C57 N12 B2 129.4(7) . . ?
N11 N12 B2 120.4(6) . . ?
C5 C6 W2 148.9(6) . . ?
C5 C6 Pt2 124.2(5) . . ?
W2 C6 Pt2 86.8(3) . . ?
C37 N2 N1 109.4(6) . . ?
C37 N2 B1 130.6(7) . . ?
N1 N2 B1 120.0(6) . . ?
C2 C3 C4 173.5(9) . . ?
C12 C11 C01C 124.0(7) . . ?
C12 C11 Pt1 71.1(4) . . ?
C01C C11 Pt1 111.8(5) . . ?
C12 C11 H11 114.1 . . ?
C01C C11 H11 114.1 . . ?
Pt1 C11 H11 114.1 . . ?
C4 C5 C6 177.5(8) . . ?
O1 C7 W1 163.0(6) . . ?
O1 C7 Pt1 120.2(5) . . ?
W1 C7 Pt1 76.8(2) . . ?
O2 C8 W1 178.3(8) . . ?
C16 C17 C01C 114.0(7) . . ?
C16 C17 H17A 108.8 . . ?
C01C C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
C01C C17 H17B 108.8 . . ?
H17A C17 H17B 107.6 . . ?
C2 C1 W1 150.7(5) . . ?
C2 C1 Pt1 123.7(5) . . ?
W1 C1 Pt1 85.6(3) . . ?
N6 C42 C41 108.1(6) . . ?
N6 C42 C43 123.1(7) . . ?
C41 C42 C43 128.8(7) . . ?
C5 C4 C3 177.5(9) . . ?
C12 C13 C14 114.8(7) . . ?
C12 C13 H13A 108.6 . . ?
C14 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
C14 C13 H13B 108.6 . . ?
H13A C13 H13B 107.5 . . ?
C16 C15 C14 124.1(7) . . ?
C16 C15 Pt1 70.4(4) . . ?
C14 C15 Pt1 110.5(5) . . ?
C16 C15 H15 114.5 . . ?
C14 C15 H15 114.5 . . ?
Pt1 C15 H15 114.5 . . ?
N5 C40 C41 110.1(6) . . ?
N5 C40 C39 122.8(6) . . ?
C41 C40 C39 127.1(7) . . ?
N3 C45 C46 109.6(7) . . ?
N3 C45 C44 124.6(7) . . ?
C46 C45 C44 125.8(7) . . ?
N2 C37 C36 107.3(7) . . ?
N2 C37 C38 123.8(8) . . ?
C36 C37 C38 128.9(8) . . ?
C15 C14 C13 114.5(6) . . ?
C15 C14 H14A 108.6 . . ?
C13 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
N8 C52 C51 108.6(7) . . ?
N8 C52 C53 123.2(8) . . ?
C51 C52 C53 128.2(7) . . ?
O3 C9 W2 161.8(6) . . ?
O3 C9 Pt2 120.3(5) . . ?
W2 C9 Pt2 77.9(2) . . ?
C52 C51 C50 106.1(7) . . ?
C52 C51 H51 127.0 . . ?
C50 C51 H51 127.0 . . ?
C40 C41 C42 106.3(6) . . ?
C40 C41 H41 126.9 . . ?
C42 C41 H41 126.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N7 C50 C51 109.1(6) . . ?
N7 C50 C49 124.7(6) . . ?
C51 C50 C49 126.2(7) . . ?
N12 C57 C56 107.9(8) . . ?
N12 C57 C58 122.9(9) . . ?
C56 C57 C58 129.1(9) . . ?
C37 C36 C35 107.7(7) . . ?
C37 C36 H36 126.2 . . ?
C35 C36 H36 126.2 . . ?
C17 C01C C11 112.5(6) . . ?
C17 C01C H01A 109.1 . . ?
C11 C01C H01A 109.1 . . ?
C17 C01C H01B 109.1 . . ?
C11 C01C H01B 109.1 . . ?
H01A C01C H01B 107.8 . . ?
N4 C47 C46 108.1(6) . . ?
N4 C47 C48 122.6(7) . . ?
C46 C47 C48 129.2(8) . . ?
N1 C35 C36 109.1(8) . . ?
N1 C35 C34 123.4(7) . . ?
C36 C35 C34 127.5(8) . . ?
N9 C60 C61 110.8(7) . . ?
N9 C60 C59 122.1(7) . . ?
C61 C60 C59 127.1(7) . . ?
C47 C46 C45 105.9(7) . . ?
C47 C46 H46 127.0 . . ?
C45 C46 H46 127.0 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C57 C56 C55 106.3(7) . . ?
C57 C56 H56 126.9 . . ?
C55 C56 H56 126.9 . . ?
C15 C16 C17 126.3(7) . . ?
C15 C16 Pt1 73.2(4) . . ?
C17 C16 Pt1 108.8(5) . . ?
C15 C16 H16 113.6 . . ?
C17 C16 H16 113.6 . . ?
Pt1 C16 H16 113.6 . . ?
O4 C10 W2 178.5(7) . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C62 C61 C60 106.1(7) . . ?
C62 C61 H61 126.9 . . ?
C60 C61 H61 126.9 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C62 N10 107.9(7) . . ?
C61 C62 C63 129.3(8) . . ?
N10 C62 C63 122.8(8) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N11 C55 C56 109.1(7) . . ?
N11 C55 C54 123.1(7) . . ?
C56 C55 C54 127.8(8) . . ?
C91 C90 H90A 109.5 . . ?
C91 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C91 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N10 B2 N8 108.4(7) . . ?
N10 B2 N12 108.0(6) . . ?
N8 B2 N12 109.6(6) . . ?
N10 B2 H2 110.3 . . ?
N8 B2 H2 110.3 . . ?
N12 B2 H2 110.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N13 C91 C90 179.0(13) . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N2 B1 N6 110.1(6) . . ?
N2 B1 N4 107.5(6) . . ?
N6 B1 N4 109.8(6) . . ?
N2 B1 H1 109.8 . . ?
N6 B1 H1 109.8 . . ?
N4 B1 H1 109.8 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C25 C27 C29 125.6(13) . . ?
C25 C27 Pt2 72.1(10) . . ?
C29 C27 Pt2 106.6(11) . . ?
C25 C27 H27 114.5 . . ?
C29 C27 H27 114.5 . . ?
Pt2 C27 H27 114.5 . . ?
C27 C25 C23 124.6(14) . . ?
C27 C25 Pt2 70.9(10) . . ?
C23 C25 Pt2 111.3(11) . . ?
C27 C25 H25 114.1 . . ?
C23 C25 H25 114.1 . . ?
Pt2 C25 H25 114.1 . . ?
C33 C18 C20 121.0(15) . . ?
C33 C18 Pt2 72.7(9) . . ?
C20 C18 Pt2 107.4(10) . . ?
C33 C18 H18 115.8 . . ?
C20 C18 H18 115.8 . . ?
Pt2 C18 H18 115.8 . . ?
C18 C33 C31 127.4(15) . . ?
C18 C33 Pt2 70.6(9) . . ?
C31 C33 Pt2 108.9(10) . . ?
C18 C33 H33 113.7 . . ?
C31 C33 H33 113.7 . . ?
Pt2 C33 H33 113.7 . . ?
C25 C23 C20 113.4(13) . . ?
C25 C23 H23A 108.9 . . ?
C20 C23 H23A 108.9 . . ?
C25 C23 H23B 108.9 . . ?
C20 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C27 C29 C31 110.7(14) . . ?
C27 C29 H29A 109.5 . . ?
C31 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C31 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C18 C20 C23 114.0(14) . . ?
C18 C20 H20A 108.8 . . ?
C23 C20 H20A 108.8 . . ?
C18 C20 H20B 108.8 . . ?
C23 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C33 C31 C29 115.7(13) . . ?
C33 C31 H31A 108.4 . . ?
C29 C31 H31A 108.4 . . ?
C33 C31 H31B 108.4 . . ?
C29 C31 H31B 108.4 . . ?
H31A C31 H31B 107.4 . . ?
C26 C24 C22 120.8(14) . . ?
C26 C24 Pt2 73.4(9) . . ?
C22 C24 Pt2 109.9(11) . . ?
C26 C24 H24 115.2 . . ?
C22 C24 H24 115.2 . . ?
Pt2 C24 H24 115.2 . . ?
C24 C26 C28 126.7(14) . . ?
C24 C26 Pt2 70.4(10) . . ?
C28 C26 Pt2 109.8(10) . . ?
C24 C26 H26 113.8 . . ?
C28 C26 H26 113.8 . . ?
Pt2 C26 H26 113.8 . . ?
C26 C28 C30 115.8(14) . . ?
C26 C28 H28A 108.3 . . ?
C30 C28 H28A 108.3 . . ?
C26 C28 H28B 108.3 . . ?
C30 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C32 C30 C28 113.6(14) . . ?
C32 C30 H30A 108.8 . . ?
C28 C30 H30A 108.9 . . ?
C32 C30 H30B 108.8 . . ?
C28 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C19 C32 C30 125.3(14) . . ?
C19 C32 Pt2 71.3(8) . . ?
C30 C32 Pt2 107.9(11) . . ?
C19 C32 H32 114.5 . . ?
C30 C32 H32 114.5 . . ?
Pt2 C32 H32 114.5 . . ?
C32 C19 C21 123.8(16) . . ?
C32 C19 Pt2 72.4(9) . . ?
C21 C19 Pt2 110.9(10) . . ?
C32 C19 H19 114.2 . . ?
C21 C19 H19 114.2 . . ?
Pt2 C19 H19 114.2 . . ?
C22 C21 C19 117.0(13) . . ?
C22 C21 H21A 108.0 . . ?
C19 C21 H21A 108.0 . . ?
C22 C21 H21B 108.0 . . ?
C19 C21 H21B 108.0 . . ?
H21A C21 H21B 107.3 . . ?
C24 C22 C21 113.5(13) . . ?
C24 C22 H22A 108.9 . . ?
C21 C22 H22A 108.9 . . ?
C24 C22 H22B 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?

_refine_diff_density_max         2.077
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.164

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1921214'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-08-29 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 -0.500 0.000 0.500 344.7 114.0 ?
2 0.000 0.500 0.000 344.7 114.0 ?

_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 Cl4 N12 W2, 2(C H Cl3)'
_chemical_formula_sum            'C38 H46 B2 Cl10 N12 W2'
_chemical_formula_weight         1414.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.1393(8)
_cell_length_b                   18.7223(12)
_cell_length_c                   13.4163(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.613(5)
_cell_angle_gamma                90
_cell_volume                     3046.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    2455
_cell_measurement_theta_min      4.7250
_cell_measurement_theta_max      70.0400

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_F_000             1372
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    11.202
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79163
_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            9526
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.057
_diffrn_reflns_theta_max         70.687
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             5628
_reflns_number_gt                3797
_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.
 
 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    '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)+(0.0752P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5628
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1490
_refine_ls_wR_factor_gt          0.1333
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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
W1 W 0.72509(3) 0.60416(2) 0.29117(3) 0.05510(15) Uani 1 1 d . . . . .
Cl1 Cl 0.8915(2) 0.60157(16) 0.20888(17) 0.0817(7) Uani 1 1 d . . . . .
Cl2 Cl 0.6651(3) 0.71904(15) 0.2396(2) 0.0923(9) Uani 1 1 d . . . . .
Cl5 Cl 0.6671(4) 0.7898(3) 0.6824(4) 0.170(2) Uani 1 1 d . . . . .
Cl3 Cl 0.6361(5) 0.7839(3) 0.4745(4) 0.169(2) Uani 1 1 d . . . . .
N6 N 0.6350(5) 0.5883(4) 0.4989(5) 0.0571(18) Uani 1 1 d . . . . .
N2 N 0.8239(5) 0.6401(4) 0.5115(5) 0.0542(16) Uani 1 1 d . . . . .
N5 N 0.6021(6) 0.6011(4) 0.4007(5) 0.0605(17) Uani 1 1 d . . . . .
N1 N 0.8285(6) 0.6649(4) 0.4148(5) 0.0569(17) Uani 1 1 d . . . . .
N3 N 0.7759(6) 0.5087(3) 0.3685(5) 0.0523(16) Uani 1 1 d . . . . .
Cl4 Cl 0.7338(8) 0.9028(3) 0.5621(6) 0.254(4) Uani 1 1 d . . . . .
N4 N 0.7961(5) 0.5113(4) 0.4702(5) 0.0554(17) Uani 1 1 d . . . . .
C1 C 0.6431(8) 0.5616(5) 0.1919(6) 0.062(2) Uani 1 1 d . . . . .
C7 C 0.8879(7) 0.6815(5) 0.5722(6) 0.062(2) Uani 1 1 d . . . . .
C5 C 0.8947(7) 0.7210(5) 0.4190(7) 0.061(2) Uani 1 1 d . . . . .
C6 C 0.9351(8) 0.7333(5) 0.5153(7) 0.072(3) Uani 1 1 d . . . . .
H6 H 0.9838 0.7690 0.5371 0.087 Uiso 1 1 calc R U . . .
C10 C 0.8100(8) 0.4451(5) 0.3375(7) 0.064(2) Uani 1 1 d . . . . .
C12 C 0.8441(7) 0.4496(5) 0.4990(7) 0.067(2) Uani 1 1 d . . . . .
C4 C 0.9246(9) 0.7637(6) 0.3301(8) 0.087(3) Uani 1 1 d . . . . .
H4A H 1.0014 0.7572 0.3185 0.130 Uiso 1 1 calc R U . . .
H4B H 0.9104 0.8134 0.3420 0.130 Uiso 1 1 calc R U . . .
H4C H 0.8811 0.7481 0.2726 0.130 Uiso 1 1 calc R U . . .
C17 C 0.5436(8) 0.5902(5) 0.5542(8) 0.067(2) Uani 1 1 d . . . . .
C15 C 0.4913(8) 0.6094(5) 0.3937(8) 0.070(2) Uani 1 1 d . . . . .
B1 B 0.7559(8) 0.5747(6) 0.5324(6) 0.054(2) Uani 1 1 d . . . . .
H1 H 0.7616 0.5631 0.6037 0.065 Uiso 1 1 calc R U . . .
C2 C 0.5833(8) 0.5332(6) 0.1119(6) 0.073(3) Uani 1 1 d . . . . .
C8 C 0.8977(9) 0.6673(6) 0.6840(7) 0.082(3) Uani 1 1 d . . . . .
H8A H 0.8257 0.6683 0.7107 0.123 Uiso 1 1 calc R U . . .
H8B H 0.9430 0.7035 0.7158 0.123 Uiso 1 1 calc R U . . .
H8C H 0.9306 0.6213 0.6959 0.123 Uiso 1 1 calc R U . . .
C11 C 0.8528(8) 0.4090(5) 0.4156(8) 0.073(3) Uani 1 1 d . . . . .
H11 H 0.8835 0.3635 0.4135 0.088 Uiso 1 1 calc R U . . .
C16 C 0.4523(8) 0.6016(5) 0.4886(9) 0.078(3) Uani 1 1 d . . . . .
H16 H 0.3790 0.6037 0.5055 0.093 Uiso 1 1 calc R U . . .
C3 C 0.5297(8) 0.5115(6) 0.0396(7) 0.075(3) Uani 1 1 d . . . . .
C13 C 0.8822(10) 0.4348(7) 0.6046(8) 0.093(4) Uani 1 1 d . . . . .
H13A H 0.8934 0.4792 0.6395 0.139 Uiso 1 1 calc R U . . .
H13B H 0.9502 0.4087 0.6053 0.139 Uiso 1 1 calc R U . . .
H13C H 0.8274 0.4072 0.6366 0.139 Uiso 1 1 calc R U . . .
C18 C 0.5426(9) 0.5813(6) 0.6626(8) 0.090(4) Uani 1 1 d . . . . .
H18A H 0.5909 0.5429 0.6829 0.135 Uiso 1 1 calc R U . . .
H18B H 0.4690 0.5707 0.6813 0.135 Uiso 1 1 calc R U . . .
H18C H 0.5673 0.6247 0.6947 0.135 Uiso 1 1 calc R U . . .
C14 C 0.4284(9) 0.6229(6) 0.2984(10) 0.095(4) Uani 1 1 d . . . . .
H14A H 0.4531 0.6667 0.2697 0.142 Uiso 1 1 calc R U . . .
H14B H 0.3513 0.6265 0.3107 0.142 Uiso 1 1 calc R U . . .
H14C H 0.4399 0.5842 0.2531 0.142 Uiso 1 1 calc R U . . .
C9 C 0.8029(10) 0.4244(6) 0.2288(9) 0.090(3) Uani 1 1 d . . . . .
H9A H 0.7311 0.4361 0.2006 0.135 Uiso 1 1 calc R U . . .
H9B H 0.8151 0.3739 0.2227 0.135 Uiso 1 1 calc R U . . .
H9C H 0.8579 0.4499 0.1940 0.135 Uiso 1 1 calc R U . . .
C19 C 0.6444(18) 0.8384(9) 0.5720(13) 0.154(7) Uani 1 1 d . . . . .
H19 H 0.5719 0.8611 0.5760 0.185 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 1.811(8) . ?
W1 N3 2.142(6) . ?
W1 N5 2.143(7) . ?
W1 N1 2.330(7) . ?
W1 Cl1 2.346(3) . ?
W1 Cl2 2.364(3) . ?
Cl5 C19 1.748(18) . ?
Cl3 C19 1.659(16) . ?
N6 C17 1.363(11) . ?
N6 N5 1.380(10) . ?
N6 B1 1.537(11) . ?
N2 C7 1.344(10) . ?
N2 N1 1.381(9) . ?
N2 B1 1.511(12) . ?
N5 C15 1.352(11) . ?
N1 C5 1.322(11) . ?
N3 C10 1.334(11) . ?
N3 N4 1.377(9) . ?
Cl4 C19 1.63(2) . ?
N4 C12 1.342(11) . ?
N4 B1 1.543(12) . ?
C1 C2 1.375(11) . ?
C7 C6 1.376(13) . ?
C7 C8 1.522(12) . ?
C5 C6 1.380(12) . ?
C5 C4 1.496(13) . ?
C10 C11 1.332(13) . ?
C10 C9 1.508(13) . ?
C12 C11 1.361(14) . ?
C12 C13 1.495(12) . ?
C17 C16 1.400(14) . ?
C17 C18 1.464(14) . ?
C15 C16 1.386(15) . ?
C15 C14 1.480(14) . ?
C2 C3 1.213(12) . ?
C3 C3 1.328(17) 3_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 W1 N3 97.2(3) . . ?
C1 W1 N5 96.6(4) . . ?
N3 W1 N5 80.8(3) . . ?
C1 W1 N1 176.9(3) . . ?
N3 W1 N1 85.9(2) . . ?
N5 W1 N1 83.9(3) . . ?
C1 W1 Cl1 95.8(3) . . ?
N3 W1 Cl1 88.6(2) . . ?
N5 W1 Cl1 164.6(2) . . ?
N1 W1 Cl1 84.13(19) . . ?
C1 W1 Cl2 91.9(3) . . ?
N3 W1 Cl2 168.05(19) . . ?
N5 W1 Cl2 90.5(2) . . ?
N1 W1 Cl2 85.01(18) . . ?
Cl1 W1 Cl2 98.15(12) . . ?
C17 N6 N5 107.9(7) . . ?
C17 N6 B1 129.4(8) . . ?
N5 N6 B1 122.7(7) . . ?
C7 N2 N1 109.2(7) . . ?
C7 N2 B1 131.3(7) . . ?
N1 N2 B1 119.5(6) . . ?
C15 N5 N6 109.3(8) . . ?
C15 N5 W1 132.1(7) . . ?
N6 N5 W1 118.6(5) . . ?
C5 N1 N2 106.0(7) . . ?
C5 N1 W1 136.5(6) . . ?
N2 N1 W1 117.5(5) . . ?
C10 N3 N4 107.2(7) . . ?
C10 N3 W1 132.9(6) . . ?
N4 N3 W1 119.1(5) . . ?
C12 N4 N3 108.1(7) . . ?
C12 N4 B1 130.6(7) . . ?
N3 N4 B1 121.1(6) . . ?
C2 C1 W1 175.7(9) . . ?
N2 C7 C6 108.3(8) . . ?
N2 C7 C8 120.9(8) . . ?
C6 C7 C8 130.8(8) . . ?
N1 C5 C6 111.3(8) . . ?
N1 C5 C4 124.0(8) . . ?
C6 C5 C4 124.7(9) . . ?
C7 C6 C5 105.2(8) . . ?
C11 C10 N3 108.9(9) . . ?
C11 C10 C9 129.3(9) . . ?
N3 C10 C9 121.7(9) . . ?
N4 C12 C11 107.1(8) . . ?
N4 C12 C13 122.9(10) . . ?
C11 C12 C13 130.0(10) . . ?
N6 C17 C16 107.6(9) . . ?
N6 C17 C18 125.6(10) . . ?
C16 C17 C18 126.9(10) . . ?
N5 C15 C16 107.7(9) . . ?
N5 C15 C14 123.5(10) . . ?
C16 C15 C14 128.8(10) . . ?
N2 B1 N6 109.5(7) . . ?
N2 B1 N4 109.5(7) . . ?
N6 B1 N4 106.9(7) . . ?
C3 C2 C1 176.8(13) . . ?
C10 C11 C12 108.7(9) . . ?
C15 C16 C17 107.5(9) . . ?
C2 C3 C3 179.3(18) . 3_665 ?
Cl4 C19 Cl3 113.9(14) . . ?
Cl4 C19 Cl5 111.9(10) . . ?
Cl3 C19 Cl5 110.5(10) . . ?

_refine_diff_density_max         0.746
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.119


