# 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_3c
_database_code_depnum_ccdc_archive 'CCDC 1911592'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-04-23 deposited with the CCDC.	2019-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H27 Au B Cl N6 O2 Se W'
_chemical_formula_sum            'C26 H27 Au B Cl N6 O2 Se W'
_chemical_formula_weight         961.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   13.8448(5)
_cell_length_b                   11.0261(2)
_cell_length_c                   20.0540(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.061(4)
_cell_angle_gamma                90
_cell_volume                     2910.48(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    5026
_cell_measurement_theta_min      4.0180
_cell_measurement_theta_max      29.0370

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.194
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    10.362
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53628
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   '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            11992
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.525
_diffrn_reflns_theta_max         29.210
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6609
_reflns_number_gt                5424
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (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)+(0.0222P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6609
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0729
_refine_ls_wR_factor_gt          0.0663
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
Au Au 0.88768(2) 0.19701(2) 0.41058(2) 0.01946(7) Uani 1 1 d . . . . .
W W 0.69818(2) 0.23580(2) 0.42839(2) 0.01566(7) Uani 1 1 d . . . . .
Se Se 0.84623(5) -0.03767(5) 0.50071(3) 0.02054(14) Uani 1 1 d . . . . .
Cl Cl 1.00893(13) 0.27004(15) 0.36640(10) 0.0369(4) Uani 1 1 d . . . . .
N3 N 0.6500(4) 0.2428(4) 0.3137(2) 0.0176(11) Uani 1 1 d . . . . .
C1 C 0.7965(4) 0.1105(5) 0.4563(3) 0.0158(12) Uani 1 1 d . . . . .
O1 O 0.7533(4) 0.2597(4) 0.5918(2) 0.0314(11) Uani 1 1 d . . . . .
N5 N 0.7486(4) 0.4240(4) 0.4234(2) 0.0193(11) Uani 1 1 d . . . . .
N4 N 0.6032(3) 0.3477(4) 0.2803(2) 0.0177(11) Uani 1 1 d . . . . .
O2 O 0.5681(3) -0.0012(4) 0.4192(2) 0.0346(12) Uani 1 1 d . . . . .
N1 N 0.5520(3) 0.3277(4) 0.4196(3) 0.0214(12) Uani 1 1 d . . . . .
N6 N 0.6891(3) 0.5011(4) 0.3736(2) 0.0183(11) Uani 1 1 d . . . . .
C2 C 0.7311(5) 0.2513(5) 0.5321(4) 0.0252(15) Uani 1 1 d . . . . .
N2 N 0.5209(3) 0.4167(4) 0.3691(3) 0.0179(11) Uani 1 1 d . . . . .
C3 C 0.6135(4) 0.0857(5) 0.4231(3) 0.0173(13) Uani 1 1 d . . . . .
C22 C 0.9007(5) 0.4428(5) 0.5295(3) 0.0275(15) Uani 1 1 d . . . . .
H22A H 0.8725 0.4256 0.5666 0.041 Uiso 1 1 calc R U . . .
H22B H 0.9544 0.5011 0.5455 0.041 Uiso 1 1 calc R U . . .
H22C H 0.9272 0.3695 0.5161 0.041 Uiso 1 1 calc R U . . .
C23 C 0.8206(4) 0.4924(5) 0.4685(3) 0.0212(14) Uani 1 1 d . . . . .
C17 C 0.6870(5) 0.0365(5) 0.2780(3) 0.0286(15) Uani 1 1 d . . . . .
H17A H 0.7588 0.0388 0.3017 0.043 Uiso 1 1 calc R U . . .
H17B H 0.6743 -0.0065 0.2345 0.043 Uiso 1 1 calc R U . . .
H17C H 0.6535 -0.0041 0.3070 0.043 Uiso 1 1 calc R U . . .
C18 C 0.6477(4) 0.1618(5) 0.2638(3) 0.0201(13) Uani 1 1 d . . . . .
C13 C 0.4824(5) 0.3240(6) 0.4532(3) 0.0241(14) Uani 1 1 d . . . . .
C4 C 0.7729(5) -0.0438(5) 0.5631(3) 0.0221(14) Uani 1 1 d . . . . .
C25 C 0.7233(5) 0.6160(5) 0.3875(3) 0.0219(14) Uani 1 1 d . . . . .
C5 C 0.7313(5) -0.0440(5) 0.6073(3) 0.0235(14) Uani 1 1 d . . . . .
C10 C 0.6079(5) -0.1376(6) 0.7387(3) 0.0305(16) Uani 1 1 d . . . . .
H10 H 0.5873 -0.2085 0.7555 0.037 Uiso 1 1 calc R U . . .
C11 C 0.6530(4) -0.1450(6) 0.6876(3) 0.0236(14) Uani 1 1 d . . . . .
H11 H 0.6629 -0.2202 0.6697 0.028 Uiso 1 1 calc R U . . .
C20 C 0.5733(4) 0.3292(6) 0.2099(3) 0.0228(14) Uani 1 1 d . . . . .
C7 C 0.6687(5) 0.0724(6) 0.6900(3) 0.0320(16) Uani 1 1 d . . . . .
H7 H 0.6883 0.1438 0.6731 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4347(5) 0.4671(6) 0.3731(3) 0.0255(15) Uani 1 1 d . . . . .
C14 C 0.4088(5) 0.4106(6) 0.4255(3) 0.0279(15) Uani 1 1 d . . . . .
H14 H 0.3524 0.4272 0.4399 0.033 Uiso 1 1 calc R U . . .
C19 C 0.6010(5) 0.2128(5) 0.1978(3) 0.0225(14) Uani 1 1 d . . . . .
H19 H 0.5908 0.1759 0.1545 0.027 Uiso 1 1 calc R U . . .
C26 C 0.6744(5) 0.7217(5) 0.3440(4) 0.0312(17) Uani 1 1 d . . . . .
H26A H 0.6694 0.7068 0.2959 0.047 Uiso 1 1 calc R U . . .
H26B H 0.7146 0.7930 0.3602 0.047 Uiso 1 1 calc R U . . .
H26C H 0.6076 0.7335 0.3479 0.047 Uiso 1 1 calc R U . . .
C24 C 0.8067(5) 0.6132(5) 0.4462(3) 0.0262(15) Uani 1 1 d . . . . .
H24 H 0.8465 0.6790 0.4673 0.031 Uiso 1 1 calc R U . . .
C16 C 0.3805(5) 0.5669(6) 0.3248(4) 0.0350(17) Uani 1 1 d . . . . .
H16A H 0.4190 0.6406 0.3365 0.053 Uiso 1 1 calc R U . . .
H16B H 0.3145 0.5789 0.3300 0.053 Uiso 1 1 calc R U . . .
H16C H 0.3733 0.5450 0.2772 0.053 Uiso 1 1 calc R U . . .
B B 0.5878(5) 0.4559(6) 0.3232(4) 0.0199(16) Uani 1 1 d . . . . .
C12 C 0.4849(5) 0.2360(6) 0.5106(3) 0.0352(17) Uani 1 1 d . . . . .
H12A H 0.4593 0.1589 0.4905 0.053 Uiso 1 1 calc R U . . .
H12B H 0.4434 0.2660 0.5375 0.053 Uiso 1 1 calc R U . . .
H12C H 0.5536 0.2267 0.5406 0.053 Uiso 1 1 calc R U . . .
C8 C 0.6237(5) 0.0766(7) 0.7430(4) 0.0375(18) Uani 1 1 d . . . . .
H8 H 0.6153 0.1506 0.7628 0.045 Uiso 1 1 calc R U . . .
C6 C 0.6845(5) -0.0394(6) 0.6619(3) 0.0242(14) Uani 1 1 d . . . . .
C9 C 0.5919(5) -0.0280(7) 0.7661(3) 0.0335(17) Uani 1 1 d . . . . .
H9 H 0.5594 -0.0250 0.8003 0.040 Uiso 1 1 calc R U . . .
C21 C 0.5171(5) 0.4213(6) 0.1586(3) 0.0370(18) Uani 1 1 d . . . . .
H21A H 0.4501 0.4310 0.1624 0.056 Uiso 1 1 calc R U . . .
H21B H 0.5122 0.3952 0.1120 0.056 Uiso 1 1 calc R U . . .
H21C H 0.5525 0.4973 0.1682 0.056 Uiso 1 1 calc R U . . .
H99 H 0.556(4) 0.513(5) 0.293(3) 0.022(17) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au C1 2.015(5) . ?
Au Cl 2.2744(17) . ?
Au W 2.7883(3) . ?
W C1 1.898(5) . ?
W C2 1.994(7) . ?
W C3 2.012(6) . ?
W N3 2.189(5) . ?
W N5 2.202(5) . ?
W N1 2.221(5) . ?
Se C4 1.840(7) . ?
Se C1 1.885(5) . ?
N3 C18 1.334(7) . ?
N3 N4 1.392(6) . ?
O1 C2 1.144(7) . ?
N5 C23 1.349(7) . ?
N5 N6 1.374(6) . ?
N4 C20 1.357(7) . ?
N4 B 1.524(8) . ?
O2 C3 1.136(7) . ?
N1 C13 1.336(7) . ?
N1 N2 1.380(6) . ?
N6 C25 1.351(7) . ?
N6 B 1.535(8) . ?
N2 C15 1.341(7) . ?
N2 B 1.556(8) . ?
C22 C23 1.478(8) . ?
C23 C24 1.398(8) . ?
C17 C18 1.479(8) . ?
C18 C19 1.399(8) . ?
C13 C14 1.381(8) . ?
C13 C12 1.498(9) . ?
C4 C5 1.199(8) . ?
C25 C24 1.370(8) . ?
C25 C26 1.487(8) . ?
C5 C6 1.436(9) . ?
C10 C11 1.358(8) . ?
C10 C9 1.374(9) . ?
C11 C6 1.396(8) . ?
C20 C19 1.382(8) . ?
C20 C21 1.482(8) . ?
C7 C8 1.390(9) . ?
C7 C6 1.400(9) . ?
C15 C14 1.363(9) . ?
C15 C16 1.503(8) . ?
C8 C9 1.365(9) . ?

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 Au Cl 170.66(16) . . ?
C1 Au W 42.91(15) . . ?
Cl Au W 146.40(5) . . ?
C1 W C2 81.0(2) . . ?
C1 W C3 76.7(2) . . ?
C2 W C3 93.8(2) . . ?
C1 W N3 107.0(2) . . ?
C2 W N3 171.9(2) . . ?
C3 W N3 89.46(19) . . ?
C1 W N5 119.4(2) . . ?
C2 W N5 89.6(2) . . ?
C3 W N5 163.9(2) . . ?
N3 W N5 85.22(17) . . ?
C1 W N1 155.2(2) . . ?
C2 W N1 87.2(2) . . ?
C3 W N1 82.5(2) . . ?
N3 W N1 85.84(18) . . ?
N5 W N1 81.98(18) . . ?
C1 W Au 46.27(16) . . ?
C2 W Au 103.12(19) . . ?
C3 W Au 115.02(16) . . ?
N3 W Au 82.12(13) . . ?
N5 W Au 79.32(13) . . ?
N1 W Au 158.48(13) . . ?
C4 Se C1 99.0(2) . . ?
C18 N3 N4 107.3(4) . . ?
C18 N3 W 133.9(4) . . ?
N4 N3 W 118.7(3) . . ?
Se C1 W 153.3(3) . . ?
Se C1 Au 115.9(3) . . ?
W C1 Au 90.8(2) . . ?
C23 N5 N6 107.1(5) . . ?
C23 N5 W 132.5(4) . . ?
N6 N5 W 119.2(3) . . ?
C20 N4 N3 108.8(5) . . ?
C20 N4 B 130.8(5) . . ?
N3 N4 B 120.3(5) . . ?
C13 N1 N2 106.4(5) . . ?
C13 N1 W 136.7(4) . . ?
N2 N1 W 116.9(4) . . ?
C25 N6 N5 109.7(5) . . ?
C25 N6 B 129.1(5) . . ?
N5 N6 B 119.9(5) . . ?
O1 C2 W 177.8(6) . . ?
C15 N2 N1 109.4(5) . . ?
C15 N2 B 128.6(5) . . ?
N1 N2 B 121.6(4) . . ?
O2 C3 W 177.6(5) . . ?
N5 C23 C24 108.6(5) . . ?
N5 C23 C22 123.8(5) . . ?
C24 C23 C22 127.6(5) . . ?
N3 C18 C19 109.7(5) . . ?
N3 C18 C17 124.0(5) . . ?
C19 C18 C17 126.3(6) . . ?
N1 C13 C14 109.5(6) . . ?
N1 C13 C12 124.0(6) . . ?
C14 C13 C12 126.5(6) . . ?
C5 C4 Se 175.1(5) . . ?
N6 C25 C24 107.7(5) . . ?
N6 C25 C26 123.2(5) . . ?
C24 C25 C26 129.1(5) . . ?
C4 C5 C6 177.2(7) . . ?
C11 C10 C9 121.5(7) . . ?
C10 C11 C6 119.8(6) . . ?
N4 C20 C19 108.1(5) . . ?
N4 C20 C21 123.0(6) . . ?
C19 C20 C21 128.9(6) . . ?
C8 C7 C6 120.0(7) . . ?
N2 C15 C14 108.0(6) . . ?
N2 C15 C16 122.7(6) . . ?
C14 C15 C16 129.2(6) . . ?
C15 C14 C13 106.7(6) . . ?
C20 C19 C18 106.2(5) . . ?
C25 C24 C23 107.0(5) . . ?
N4 B N6 111.5(5) . . ?
N4 B N2 109.2(5) . . ?
N6 B N2 106.8(5) . . ?
C9 C8 C7 119.9(7) . . ?
C11 C6 C7 118.7(6) . . ?
C11 C6 C5 121.2(6) . . ?
C7 C6 C5 120.1(6) . . ?
C8 C9 C10 119.9(6) . . ?

_refine_diff_density_max         1.836
_refine_diff_density_min         -1.379
_refine_diff_density_rms         0.207

####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 1911598'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-04-23 deposited with the CCDC.	2019-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H38 Au B N6 O2 P Se W'
_chemical_formula_sum            'C38 H38 Au B N6 O2 P Se W'
_chemical_formula_weight         1112.30

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'
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'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   19.3636(9)
_cell_length_b                   11.7193(4)
_cell_length_c                   19.6341(9)
_cell_angle_alpha                90
_cell_angle_beta                 115.946(6)
_cell_angle_gamma                90
_cell_volume                     4006.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    5863
_cell_measurement_theta_min      4.2410
_cell_measurement_theta_max      71.9650

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_F_000             2124
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    13.749
_shelx_estimated_absorpt_T_min   0.296
_shelx_estimated_absorpt_T_max   0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59223
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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            24703
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.276
_diffrn_reflns_theta_max         72.701
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7839
_reflns_number_gt                5371
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0753P)²+12.6951P] 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         7839
_refine_ls_number_parameters     466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1558
_refine_ls_wR_factor_gt          0.1346
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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 0.32747(2) 0.44486(4) 0.15958(2) 0.04725(13) Uani 1 1 d . . . . .
W1 W 0.73960(2) 0.55484(4) 0.38944(2) 0.04532(14) Uani 1 1 d . . . . .
Se1 Se 0.60362(8) 0.39788(17) 0.22508(9) 0.0868(5) Uani 1 1 d . . . . .
P1 P 0.19758(13) 0.4591(2) 0.09379(14) 0.0411(5) Uani 1 1 d . . . . .
O2 O 0.6054(5) 0.7347(8) 0.3418(5) 0.073(2) Uani 1 1 d . . . . .
N5 N 0.7278(4) 0.4817(7) 0.4873(4) 0.0432(17) Uani 1 1 d . . . . .
N6 N 0.7919(5) 0.4685(8) 0.5562(4) 0.051(2) Uani 1 1 d . . . . .
N1 N 0.8187(4) 0.6783(8) 0.4788(5) 0.0504(19) Uani 1 1 d . . . . .
N3 N 0.8439(4) 0.4484(8) 0.4335(5) 0.055(2) Uani 1 1 d . . . . .
C28 C 0.0730(5) 0.3278(7) 0.0781(6) 0.046(2) Uani 1 1 d . . . . .
H28 H 0.0487 0.3648 0.0316 0.055 Uiso 1 1 calc R U . . .
N2 N 0.8662(5) 0.6386(9) 0.5504(5) 0.056(2) Uani 1 1 d . . . . .
O1 O 0.7758(6) 0.6568(10) 0.2603(6) 0.090(3) Uani 1 1 d . . . . .
C32 C 0.1783(5) 0.3124(8) 0.1948(5) 0.044(2) Uani 1 1 d . . . . .
H32 H 0.2271 0.3366 0.2285 0.053 Uiso 1 1 calc R U . . .
C21 C 0.1625(5) 0.6026(8) 0.1009(5) 0.042(2) Uani 1 1 d . . . . .
C27 C 0.1428(6) 0.3579(8) 0.1227(5) 0.045(2) Uani 1 1 d . . . . .
C22 C 0.1029(6) 0.6200(9) 0.1211(5) 0.048(2) Uani 1 1 d . . . . .
H22 H 0.0773 0.5581 0.1290 0.057 Uiso 1 1 calc R U . . .
C29 C 0.0323(6) 0.2437(9) 0.0952(6) 0.050(2) Uani 1 1 d . . . . .
H29 H -0.0164 0.2213 0.0602 0.060 Uiso 1 1 calc R U . . .
C33 C 0.1650(6) 0.4356(8) -0.0087(5) 0.045(2) Uani 1 1 d . . . . .
C23 C 0.0821(6) 0.7291(10) 0.1293(6) 0.056(3) Uani 1 1 d . . . . .
H23 H 0.0423 0.7415 0.1429 0.067 Uiso 1 1 calc R U . . .
N4 N 0.8924(5) 0.4437(9) 0.5108(5) 0.058(2) Uani 1 1 d . . . . .
C34 C 0.1064(6) 0.4982(10) -0.0614(5) 0.053(2) Uani 1 1 d . . . . .
H34 H 0.0827 0.5558 -0.0467 0.064 Uiso 1 1 calc R U . . .
C26 C 0.2004(6) 0.6936(9) 0.0886(6) 0.053(2) Uani 1 1 d . . . . .
H26 H 0.2407 0.6814 0.0757 0.063 Uiso 1 1 calc R U . . .
C19 C 0.7702(7) 0.4202(9) 0.6067(6) 0.053(2) Uani 1 1 d . . . . .
C3 C 0.6536(6) 0.6693(11) 0.3608(6) 0.056(3) Uani 1 1 d . . . . .
C2 C 0.7626(7) 0.6217(11) 0.3062(6) 0.059(3) Uani 1 1 d . . . . .
C31 C 0.1399(6) 0.2298(9) 0.2163(5) 0.050(2) Uani 1 1 d . . . . .
H31 H 0.1632 0.1978 0.2645 0.060 Uiso 1 1 calc R U . . .
C1 C 0.6709(6) 0.4684(9) 0.3132(6) 0.053(2) Uani 1 1 d . . . . .
C5 C 0.4409(6) 0.4304(8) 0.2062(6) 0.052(2) Uani 1 1 d . . . . .
C7 C 0.8285(6) 0.7931(10) 0.4811(7) 0.061(3) Uani 1 1 d . . . . .
C17 C 0.6669(6) 0.4421(8) 0.4958(6) 0.050(2) Uani 1 1 d . . . . .
C35 C 0.0829(7) 0.4732(12) -0.1384(6) 0.067(3) Uani 1 1 d . . . . .
H35 H 0.0434 0.5147 -0.1755 0.081 Uiso 1 1 calc R U . . .
C30 C 0.0671(6) 0.1955(9) 0.1657(6) 0.054(2) Uani 1 1 d . . . . .
H30 H 0.0416 0.1396 0.1796 0.065 Uiso 1 1 calc R U . . .
C38 C 0.2025(7) 0.3503(9) -0.0290(6) 0.057(3) Uani 1 1 d . . . . .
H38 H 0.2425 0.3096 0.0081 0.068 Uiso 1 1 calc R U . . .
C16 C 0.5888(6) 0.4429(10) 0.4352(7) 0.062(3) Uani 1 1 d . . . . .
H16A H 0.5810 0.5108 0.4054 0.093 Uiso 1 1 calc R U . . .
H16B H 0.5528 0.4414 0.4567 0.093 Uiso 1 1 calc R U . . .
H16C H 0.5811 0.3771 0.4036 0.093 Uiso 1 1 calc R U . . .
C25 C 0.1784(6) 0.8025(9) 0.0955(6) 0.059(3) Uani 1 1 d . . . . .
H25 H 0.2027 0.8641 0.0855 0.071 Uiso 1 1 calc R U . . .
C24 C 0.1209(6) 0.8216(10) 0.1171(6) 0.061(3) Uani 1 1 d . . . . .
H24 H 0.1079 0.8958 0.1237 0.074 Uiso 1 1 calc R U . . .
C18 C 0.6922(7) 0.4025(8) 0.5711(6) 0.054(2) Uani 1 1 d . . . . .
H18 H 0.6620 0.3708 0.5922 0.065 Uiso 1 1 calc R U . . .
C4 C 0.5073(6) 0.4263(11) 0.2206(7) 0.063(3) Uani 1 1 d . . . . .
C9 C 0.9031(6) 0.7286(13) 0.5932(7) 0.067(3) Uani 1 1 d . . . . .
C20 C 0.8259(8) 0.3954(12) 0.6872(6) 0.073(3) Uani 1 1 d . . . . .
H20A H 0.8619 0.3386 0.6880 0.110 Uiso 1 1 calc R U . . .
H20B H 0.7984 0.3677 0.7144 0.110 Uiso 1 1 calc R U . . .
H20C H 0.8529 0.4639 0.7108 0.110 Uiso 1 1 calc R U . . .
C8 C 0.8813(7) 0.8266(12) 0.5524(7) 0.067(3) Uani 1 1 d . . . . .
H8 H 0.8983 0.9003 0.5688 0.081 Uiso 1 1 calc R U . . .
C12 C 0.8753(7) 0.3813(13) 0.3986(8) 0.079(4) Uani 1 1 d . . . . .
C36 C 0.1186(8) 0.3872(12) -0.1586(6) 0.071(3) Uani 1 1 d . . . . .
H36 H 0.1014 0.3690 -0.2095 0.086 Uiso 1 1 calc R U . . .
C11 C 0.8401(9) 0.3679(15) 0.3130(8) 0.094(5) Uani 1 1 d . . . . .
H11A H 0.7854 0.3593 0.2935 0.142 Uiso 1 1 calc R U . . .
H11B H 0.8612 0.3016 0.3004 0.142 Uiso 1 1 calc R U . . .
H11C H 0.8513 0.4343 0.2910 0.142 Uiso 1 1 calc R U . . .
C6 C 0.7867(8) 0.8698(11) 0.4138(8) 0.075(4) Uani 1 1 d . . . . .
H6A H 0.7910 0.8391 0.3704 0.113 Uiso 1 1 calc R U . . .
H6B H 0.8091 0.9446 0.4246 0.113 Uiso 1 1 calc R U . . .
H6C H 0.7335 0.8744 0.4034 0.113 Uiso 1 1 calc R U . . .
C14 C 0.9547(8) 0.3787(14) 0.5249(7) 0.081(4) Uani 1 1 d . . . . .
C37 C 0.1799(8) 0.3268(11) -0.1042(7) 0.070(3) Uani 1 1 d . . . . .
H37 H 0.2052 0.2714 -0.1187 0.084 Uiso 1 1 calc R U . . .
B1 B 0.8696(7) 0.5091(14) 0.5668(6) 0.061(3) Uani 1 1 d . . . . .
H1 H 0.9075 0.4942 0.6190 0.073 Uiso 1 1 calc R U . . .
C10 C 0.9621(7) 0.7106(15) 0.6755(7) 0.088(5) Uani 1 1 d . . . . .
H10A H 0.9370 0.6793 0.7040 0.132 Uiso 1 1 calc R U . . .
H10B H 0.9851 0.7824 0.6970 0.132 Uiso 1 1 calc R U . . .
H10C H 1.0011 0.6588 0.6769 0.132 Uiso 1 1 calc R U . . .
C13 C 0.9434(8) 0.3349(16) 0.4553(8) 0.092(5) Uani 1 1 d . . . . .
H13A H 0.9394 0.2524 0.4557 0.110 Uiso 1 1 calc R U . . .
H13B H 0.9866 0.3542 0.4451 0.110 Uiso 1 1 calc R U . . .
C15 C 1.0152(7) 0.3563(15) 0.6007(8) 0.098(5) Uani 1 1 d . . . . .
H15A H 1.0386 0.4270 0.6241 0.146 Uiso 1 1 calc R U . . .
H15B H 1.0532 0.3073 0.5972 0.146 Uiso 1 1 calc R U . . .
H15C H 0.9934 0.3198 0.6306 0.146 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
Au1 C5 1.983(10) . ?
Au1 P1 2.276(2) . ?
W1 C1 1.816(11) . ?
W1 C3 2.016(11) . ?
W1 C2 2.031(10) . ?
W1 N3 2.204(8) . ?
W1 N5 2.205(8) . ?
W1 N1 2.273(8) . ?
Se1 C1 1.843(11) . ?
Se1 C4 1.859(11) . ?
P1 C27 1.839(10) . ?
P1 C21 1.841(10) . ?
P1 C33 1.847(9) . ?
O2 C3 1.138(13) . ?
N5 C17 1.344(13) . ?
N5 N6 1.388(11) . ?
N6 C19 1.359(14) . ?
N6 B1 1.502(17) . ?
N1 C7 1.357(14) . ?
N1 N2 1.381(12) . ?
N3 C12 1.349(14) . ?
N3 N4 1.392(12) . ?
C28 C27 1.297(13) . ?
C28 C29 1.392(13) . ?
N2 C9 1.343(15) . ?
N2 B1 1.548(19) . ?
O1 C2 1.116(13) . ?
C32 C27 1.381(13) . ?
C32 C31 1.394(14) . ?
C21 C26 1.376(14) . ?
C21 C22 1.390(14) . ?
C22 C23 1.371(15) . ?
C29 C30 1.369(14) . ?
C33 C34 1.367(14) . ?
C33 C38 1.393(14) . ?
C23 C24 1.398(17) . ?
N4 C14 1.348(15) . ?
N4 B1 1.556(15) . ?
C34 C35 1.406(15) . ?
C26 C25 1.371(15) . ?
C19 C18 1.374(16) . ?
C19 C20 1.502(15) . ?
C31 C30 1.383(14) . ?
C5 C4 1.190(15) . ?
C7 C8 1.380(16) . ?
C7 C6 1.508(17) . ?
C17 C18 1.417(14) . ?
C17 C16 1.459(15) . ?
C35 C36 1.374(19) . ?
C38 C37 1.372(16) . ?
C25 C24 1.371(17) . ?
C9 C8 1.359(19) . ?
C9 C10 1.530(16) . ?
C12 C13 1.411(18) . ?
C12 C11 1.521(18) . ?
C36 C37 1.394(18) . ?
C14 C13 1.384(18) . ?
C14 C15 1.460(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Au1 P1 173.8(3) . . ?
C1 W1 C3 85.6(5) . . ?
C1 W1 C2 83.7(5) . . ?
C3 W1 C2 88.0(5) . . ?
C1 W1 N3 102.9(4) . . ?
C3 W1 N3 171.5(4) . . ?
C2 W1 N3 92.7(4) . . ?
C1 W1 N5 100.6(4) . . ?
C3 W1 N5 96.5(4) . . ?
C2 W1 N5 174.0(4) . . ?
N3 W1 N5 82.2(3) . . ?
C1 W1 N1 174.3(4) . . ?
C3 W1 N1 89.3(4) . . ?
C2 W1 N1 93.7(4) . . ?
N3 W1 N1 82.2(3) . . ?
N5 W1 N1 82.4(3) . . ?
C1 Se1 C4 104.3(5) . . ?
C27 P1 C21 106.5(4) . . ?
C27 P1 C33 105.8(4) . . ?
C21 P1 C33 104.9(4) . . ?
C27 P1 Au1 114.9(3) . . ?
C21 P1 Au1 112.2(3) . . ?
C33 P1 Au1 111.9(3) . . ?
C17 N5 N6 107.4(8) . . ?
C17 N5 W1 132.3(7) . . ?
N6 N5 W1 120.2(6) . . ?
C19 N6 N5 109.1(9) . . ?
C19 N6 B1 129.9(9) . . ?
N5 N6 B1 121.0(8) . . ?
C7 N1 N2 106.2(9) . . ?
C7 N1 W1 134.0(8) . . ?
N2 N1 W1 119.6(7) . . ?
C12 N3 N4 107.0(9) . . ?
C12 N3 W1 132.0(8) . . ?
N4 N3 W1 121.0(6) . . ?
C27 C28 C29 124.2(9) . . ?
C9 N2 N1 107.9(10) . . ?
C9 N2 B1 132.6(10) . . ?
N1 N2 B1 119.4(8) . . ?
C27 C32 C31 119.1(9) . . ?
C26 C21 C22 120.7(10) . . ?
C26 C21 P1 116.8(8) . . ?
C22 C21 P1 122.4(8) . . ?
C28 C27 C32 119.5(9) . . ?
C28 C27 P1 122.5(8) . . ?
C32 C27 P1 118.0(8) . . ?
C23 C22 C21 119.6(10) . . ?
C30 C29 C28 117.2(9) . . ?
C34 C33 C38 122.1(10) . . ?
C34 C33 P1 121.3(8) . . ?
C38 C33 P1 116.5(8) . . ?
C22 C23 C24 119.7(11) . . ?
C14 N4 N3 111.3(9) . . ?
C14 N4 B1 129.6(10) . . ?
N3 N4 B1 119.1(8) . . ?
C33 C34 C35 118.3(11) . . ?
C25 C26 C21 119.4(11) . . ?
N6 C19 C18 108.3(9) . . ?
N6 C19 C20 122.7(11) . . ?
C18 C19 C20 129.1(11) . . ?
O2 C3 W1 177.0(10) . . ?
O1 C2 W1 178.9(13) . . ?
C30 C31 C32 119.7(9) . . ?
W1 C1 Se1 170.4(7) . . ?
C4 C5 Au1 167.5(11) . . ?
N1 C7 C8 110.3(12) . . ?
N1 C7 C6 123.2(11) . . ?
C8 C7 C6 126.5(12) . . ?
N5 C17 C18 108.7(10) . . ?
N5 C17 C16 123.3(9) . . ?
C18 C17 C16 128.0(10) . . ?
C36 C35 C34 119.7(11) . . ?
C29 C30 C31 120.2(10) . . ?
C37 C38 C33 119.4(11) . . ?
C26 C25 C24 120.9(11) . . ?
C25 C24 C23 119.7(10) . . ?
C19 C18 C17 106.5(10) . . ?
C5 C4 Se1 167.3(12) . . ?
N2 C9 C8 110.6(11) . . ?
N2 C9 C10 120.0(14) . . ?
C8 C9 C10 129.4(13) . . ?
C9 C8 C7 105.0(11) . . ?
N3 C12 C13 107.3(11) . . ?
N3 C12 C11 122.6(12) . . ?
C13 C12 C11 130.1(12) . . ?
C35 C36 C37 121.2(11) . . ?
N4 C14 C13 105.4(11) . . ?
N4 C14 C15 123.9(12) . . ?
C13 C14 C15 130.5(12) . . ?
C38 C37 C36 119.1(12) . . ?
N6 B1 N2 109.5(9) . . ?
N6 B1 N4 108.8(10) . . ?
N2 B1 N4 109.5(10) . . ?
C14 C13 C12 109.0(12) . . ?

_refine_diff_density_max         3.087
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.168


####################################################################### 
# 
# 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_3d
_database_code_depnum_ccdc_archive 'CCDC 1911593'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-04-23 deposited with the CCDC.	2019-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H29 Au B Cl N6 O2 Se W, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C27.50 H30 Au B Cl2 N6 O2 Se W'
_chemical_formula_weight         1018.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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                   9.9498(4)
_cell_length_b                   17.1859(10)
_cell_length_c                   20.7731(8)
_cell_angle_alpha                105.918(4)
_cell_angle_beta                 90.589(3)
_cell_angle_gamma                91.467(4)
_cell_volume                     3414.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    8667
_cell_measurement_theta_min      3.9150
_cell_measurement_theta_max      28.6620

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_F_000             1916
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.073
_exptl_absorpt_coefficient_mu    8.914
_shelx_estimated_absorpt_T_min   0.111
_shelx_estimated_absorpt_T_max   0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.38953
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   '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            23182
_diffrn_reflns_av_unetI/netI     0.0856
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.311
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             13856
_reflns_number_gt                11014
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (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)+(0.0432P)²+63.0909P] 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         13856
_refine_ls_number_parameters     762
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.1547
_refine_ls_wR_factor_gt          0.1448
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_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 1.05816(5) 0.25463(3) 0.52129(3) 0.02239(13) Uani 1 1 d . . . . .
W1 W 0.90096(5) 0.26632(3) 0.41093(3) 0.01853(13) Uani 1 1 d . . . . .
W1A W 0.42076(5) 0.73128(3) 0.09703(3) 0.01943(13) Uani 1 1 d . . . . .
Au1A Au 0.58121(5) 0.75584(3) -0.00738(3) 0.02306(13) Uani 1 1 d . . . . .
Se1 Se 1.24863(14) 0.34766(9) 0.43537(7) 0.0291(3) Uani 1 1 d . . . . .
Se1A Se 0.76171(14) 0.65322(9) 0.07210(7) 0.0303(3) Uani 1 1 d . . . . .
Cl1 Cl 1.0785(4) 0.2116(2) 0.61524(17) 0.0341(8) Uani 1 1 d . . . . .
Cl1A Cl 0.6016(4) 0.8035(2) -0.09883(18) 0.0355(8) Uani 1 1 d . . . . .
Cl2A Cl 0.7110(4) 0.0982(3) 0.7018(2) 0.0466(10) Uani 1 1 d . . . . .
Cl2 Cl 0.7302(5) 0.0834(3) 0.5581(2) 0.0584(12) Uani 1 1 d . . . . .
O2A O 0.5716(10) 0.7695(6) 0.2371(5) 0.034(2) Uani 1 1 d . . . . .
C1A C 0.5986(11) 0.7024(9) 0.0681(7) 0.024(3) Uani 1 1 d . . . . .
O2 O 1.0544(10) 0.2071(7) 0.2757(5) 0.038(3) Uani 1 1 d . . . . .
O1A O 0.4176(10) 0.5424(6) 0.0714(5) 0.037(3) Uani 1 1 d . . . . .
C1 C 1.0796(12) 0.2983(7) 0.4425(6) 0.017(3) Uani 1 1 d . . . . .
N3A N 0.2623(10) 0.7247(7) 0.0208(5) 0.023(2) Uani 1 1 d . . . . .
N3 N 0.7425(10) 0.2840(7) 0.4855(6) 0.025(3) Uani 1 1 d . . . . .
N1A N 0.2472(10) 0.7305(7) 0.1609(6) 0.023(2) Uani 1 1 d . . . . .
N5A N 0.3940(12) 0.8630(7) 0.1212(6) 0.027(3) Uani 1 1 d . . . . .
N1 N 0.7306(10) 0.2541(7) 0.3417(5) 0.024(2) Uani 1 1 d . . . . .
N5 N 0.8624(11) 0.1373(7) 0.4018(6) 0.026(3) Uani 1 1 d . . . . .
N4A N 0.1591(10) 0.7766(7) 0.0348(5) 0.022(2) Uani 1 1 d . . . . .
N6A N 0.2673(11) 0.8928(7) 0.1242(5) 0.026(3) Uani 1 1 d . . . . .
C3 C 0.9989(14) 0.2325(8) 0.3241(7) 0.026(3) Uani 1 1 d . . . . .
C2A C 0.4166(12) 0.6140(9) 0.0816(7) 0.026(3) Uani 1 1 d . . . . .
N2 N 0.6205(11) 0.2073(7) 0.3515(5) 0.024(2) Uani 1 1 d . . . . .
N4 N 0.6331(11) 0.2299(8) 0.4742(6) 0.030(3) Uani 1 1 d . . . . .
O1 O 0.9172(11) 0.4512(6) 0.4177(6) 0.039(3) Uani 1 1 d . . . . .
N6 N 0.7324(12) 0.1081(7) 0.3968(5) 0.027(3) Uani 1 1 d . . . . .
C12A C 0.2358(13) 0.6758(8) -0.0416(7) 0.025(3) Uani 1 1 d . . . . .
C16 C 1.0947(17) 0.0806(10) 0.3912(9) 0.046(4) Uani 1 1 d . . . . .
H16A H 1.1218 0.1033 0.3558 0.070 Uiso 1 1 calc R U . . .
H16B H 1.1314 0.0279 0.3841 0.070 Uiso 1 1 calc R U . . .
H16C H 1.1272 0.1151 0.4333 0.070 Uiso 1 1 calc R U . . .
C12 C 0.7247(13) 0.3382(8) 0.5463(6) 0.025(3) Uani 1 1 d . . . . .
C2 C 0.9065(13) 0.3832(8) 0.4146(6) 0.021(3) Uani 1 1 d . . . . .
N2A N 0.1426(10) 0.7794(7) 0.1571(6) 0.024(2) Uani 1 1 d . . . . .
C4A C 0.7284(13) 0.6155(8) 0.1449(7) 0.025(3) Uani 1 1 d . . . . .
C17A C 0.4803(15) 0.9259(8) 0.1413(7) 0.029(3) Uani 1 1 d . . . . .
C3A C 0.5187(14) 0.7533(8) 0.1863(7) 0.026(3) Uani 1 1 d . . . . .
C11 C 0.8209(16) 0.4047(10) 0.5760(8) 0.042(4) Uani 1 1 d . . . . .
H11A H 0.8924 0.3850 0.5981 0.063 Uiso 1 1 calc R U . . .
H11B H 0.7760 0.4468 0.6079 0.063 Uiso 1 1 calc R U . . .
H11C H 0.8575 0.4259 0.5415 0.063 Uiso 1 1 calc R U . . .
C16A C 0.6279(15) 0.9179(9) 0.1468(8) 0.039(4) Uani 1 1 d . . . . .
H16D H 0.6470 0.8892 0.1793 0.058 Uiso 1 1 calc R U . . .
H16E H 0.6704 0.9708 0.1605 0.058 Uiso 1 1 calc R U . . .
H16F H 0.6616 0.8886 0.1041 0.058 Uiso 1 1 calc R U . . .
C8 C 0.5703(14) 0.2538(10) 0.2648(7) 0.034(4) Uani 1 1 d . . . . .
H8 H 0.5237 0.2660 0.2299 0.041 Uiso 1 1 calc R U . . .
C7 C 0.7020(15) 0.2794(8) 0.2864(7) 0.028(3) Uani 1 1 d . . . . .
C5 C 1.1951(12) 0.3911(9) 0.3051(7) 0.025(3) Uani 1 1 d . . . . .
C26A C 0.7386(15) 0.5907(9) 0.3106(7) 0.032(3) Uani 1 1 d . . . . .
H26A H 0.8071 0.6298 0.3157 0.038 Uiso 1 1 calc R U . . .
C15A C -0.0520(15) 0.8099(11) -0.0166(7) 0.041(4) Uani 1 1 d . . . . .
H15D H -0.1147 0.7982 0.0146 0.061 Uiso 1 1 calc R U . . .
H15E H -0.0917 0.7946 -0.0607 0.061 Uiso 1 1 calc R U . . .
H15F H -0.0296 0.8668 -0.0039 0.061 Uiso 1 1 calc R U . . .
C14 C 0.5474(14) 0.2528(10) 0.5271(8) 0.035(4) Uani 1 1 d . . . . .
C17 C 0.9469(16) 0.0739(8) 0.3918(7) 0.032(3) Uani 1 1 d . . . . .
C21 C 1.1607(13) 0.4184(8) 0.2483(7) 0.026(3) Uani 1 1 d . . . . .
C25 C 1.1969(14) 0.4190(9) 0.1331(7) 0.031(3) Uani 1 1 d . . . . .
H25 H 1.2438 0.4014 0.0935 0.038 Uiso 1 1 calc R U . . .
C13 C 0.6024(16) 0.3179(10) 0.5729(7) 0.036(4) Uani 1 1 d . . . . .
H13 H 0.5667 0.3443 0.6141 0.043 Uiso 1 1 calc R U . . .
C9 C 0.5229(14) 0.2078(9) 0.3038(7) 0.033(3) Uani 1 1 d . . . . .
C21A C 0.6673(13) 0.5624(8) 0.2494(6) 0.024(3) Uani 1 1 d . . . . .
C24A C 0.6034(14) 0.5015(9) 0.3585(7) 0.028(3) Uani 1 1 d . . . . .
C13A C 0.1201(14) 0.7000(9) -0.0660(7) 0.032(3) Uani 1 1 d . . . . .
H13A H 0.0819 0.6776 -0.1083 0.039 Uiso 1 1 calc R U . . .
C26 C 1.2286(15) 0.3899(9) 0.1883(7) 0.030(3) Uani 1 1 d . . . . .
H26 H 1.2946 0.3517 0.1848 0.036 Uiso 1 1 calc R U . . .
C22 C 1.0568(14) 0.4712(8) 0.2511(7) 0.027(3) Uani 1 1 d . . . . .
H22 H 1.0085 0.4892 0.2902 0.032 Uiso 1 1 calc R U . . .
C6 C 0.7938(16) 0.3296(10) 0.2590(7) 0.037(4) Uani 1 1 d . . . . .
H6A H 0.7999 0.3833 0.2888 0.056 Uiso 1 1 calc R U . . .
H6B H 0.7605 0.3318 0.2160 0.056 Uiso 1 1 calc R U . . .
H6C H 0.8812 0.3066 0.2542 0.056 Uiso 1 1 calc R U . . .
C4 C 1.2198(15) 0.3743(9) 0.3556(7) 0.032(3) Uani 1 1 d . . . . .
C5A C 0.7008(13) 0.5928(8) 0.1929(7) 0.024(3) Uani 1 1 d . . . . .
C23A C 0.5306(13) 0.4770(9) 0.2976(7) 0.027(3) Uani 1 1 d . . . . .
H23A H 0.4589 0.4401 0.2933 0.033 Uiso 1 1 calc R U . . .
C24 C 1.0982(14) 0.4728(9) 0.1379(7) 0.031(3) Uani 1 1 d . . . . .
C10 C 0.3882(15) 0.1646(10) 0.3015(8) 0.043(4) Uani 1 1 d . . . . .
H10A H 0.4011 0.1076 0.2932 0.064 Uiso 1 1 calc R U . . .
H10B H 0.3333 0.1741 0.2663 0.064 Uiso 1 1 calc R U . . .
H10C H 0.3445 0.1847 0.3436 0.064 Uiso 1 1 calc R U . . .
C10A C -0.0771(16) 0.8215(10) 0.2123(8) 0.039(4) Uani 1 1 d . . . . .
H10D H -0.0555 0.8717 0.2451 0.059 Uiso 1 1 calc R U . . .
H10E H -0.1470 0.7929 0.2288 0.059 Uiso 1 1 calc R U . . .
H10F H -0.1073 0.8322 0.1716 0.059 Uiso 1 1 calc R U . . .
C22A C 0.5628(14) 0.5063(9) 0.2440(7) 0.031(3) Uani 1 1 d . . . . .
H22A H 0.5140 0.4881 0.2040 0.037 Uiso 1 1 calc R U . . .
B1A B 0.1470(16) 0.8345(10) 0.1066(7) 0.024(3) Uani 1 1 d . . . . .
H1A H 0.0641 0.8648 0.1097 0.029 Uiso 1 1 calc R U . . .
C19A C 0.2749(15) 0.9737(9) 0.1437(8) 0.035(4) Uani 1 1 d . . . . .
C23 C 1.0253(14) 0.4968(9) 0.1960(7) 0.033(3) Uani 1 1 d . . . . .
H23 H 0.9537 0.5310 0.1978 0.039 Uiso 1 1 calc R U . . .
C7A C 0.2180(15) 0.6936(9) 0.2081(7) 0.031(3) Uani 1 1 d . . . . .
C14A C 0.0694(13) 0.7646(9) -0.0161(7) 0.026(3) Uani 1 1 d . . . . .
C27A C 0.5701(16) 0.4661(11) 0.4154(7) 0.042(4) Uani 1 1 d . . . . .
H27D H 0.4915 0.4911 0.4374 0.062 Uiso 1 1 calc R U . . .
H27E H 0.6443 0.4760 0.4467 0.062 Uiso 1 1 calc R U . . .
H27F H 0.5531 0.4089 0.3982 0.062 Uiso 1 1 calc R U . . .
C25A C 0.7053(14) 0.5595(8) 0.3626(7) 0.028(3) Uani 1 1 d . . . . .
H25A H 0.7534 0.5782 0.4028 0.034 Uiso 1 1 calc R U . . .
C9A C 0.0461(14) 0.7707(9) 0.1987(8) 0.033(3) Uani 1 1 d . . . . .
C27 C 1.0602(17) 0.5058(11) 0.0780(8) 0.046(4) Uani 1 1 d . . . . .
H27A H 1.0856 0.5622 0.0883 0.069 Uiso 1 1 calc R U . . .
H27B H 0.9649 0.4993 0.0697 0.069 Uiso 1 1 calc R U . . .
H27C H 1.1065 0.4765 0.0389 0.069 Uiso 1 1 calc R U . . .
C18A C 0.4064(17) 0.9968(9) 0.1544(8) 0.039(4) Uani 1 1 d . . . . .
H18A H 0.4411 1.0497 0.1678 0.047 Uiso 1 1 calc R U . . .
C8A C 0.0876(14) 0.7163(9) 0.2334(7) 0.034(4) Uani 1 1 d . . . . .
H8A H 0.0409 0.6988 0.2657 0.041 Uiso 1 1 calc R U . . .
C18 C 0.8685(18) 0.0036(9) 0.3829(9) 0.045(4) Uani 1 1 d . . . . .
H18 H 0.9004 -0.0484 0.3757 0.054 Uiso 1 1 calc R U . . .
C19 C 0.7338(19) 0.0245(10) 0.3864(9) 0.045(4) Uani 1 1 d . . . . .
C6A C 0.3038(16) 0.6369(9) 0.2314(7) 0.036(4) Uani 1 1 d . . . . .
H6AA H 0.3266 0.5928 0.1939 0.053 Uiso 1 1 calc R U . . .
H6AB H 0.2558 0.6162 0.2633 0.053 Uiso 1 1 calc R U . . .
H6AC H 0.3846 0.6649 0.2520 0.053 Uiso 1 1 calc R U . . .
C15 C 0.4221(15) 0.2082(14) 0.5330(8) 0.057(6) Uani 1 1 d . . . . .
H15A H 0.3899 0.1785 0.4892 0.085 Uiso 1 1 calc R U . . .
H15B H 0.3556 0.2457 0.5544 0.085 Uiso 1 1 calc R U . . .
H15C H 0.4389 0.1712 0.5592 0.085 Uiso 1 1 calc R U . . .
C20A C 0.1529(18) 1.0245(11) 0.1511(10) 0.054(5) Uani 1 1 d . . . . .
H20D H 0.0922 1.0027 0.1140 0.081 Uiso 1 1 calc R U . . .
H20E H 0.1794 1.0790 0.1521 0.081 Uiso 1 1 calc R U . . .
H20F H 0.1090 1.0245 0.1921 0.081 Uiso 1 1 calc R U . . .
B1 B 0.6194(16) 0.1648(10) 0.4056(9) 0.031(4) Uani 1 1 d . . . . .
H1 H 0.5340 0.1344 0.4035 0.037 Uiso 1 1 calc R U . . .
C20 C 0.607(2) -0.0257(11) 0.3803(11) 0.071(6) Uani 1 1 d . . . . .
H20A H 0.5372 0.0067 0.4047 0.106 Uiso 1 1 calc R U . . .
H20B H 0.6218 -0.0707 0.3983 0.106 Uiso 1 1 calc R U . . .
H20C H 0.5805 -0.0454 0.3340 0.106 Uiso 1 1 calc R U . . .
C0AA C 0.724(2) 0.1485(11) 0.6405(8) 0.054(5) Uani 1 1 d . . . . .
H0AA H 0.8049 0.1829 0.6492 0.065 Uiso 1 1 calc R U . . .
H0AB H 0.6479 0.1832 0.6433 0.065 Uiso 1 1 calc R U . . .
C11A C 0.3290(16) 0.6095(9) -0.0754(8) 0.041(4) Uani 1 1 d . . . . .
H11D H 0.4129 0.6332 -0.0843 0.061 Uiso 1 1 calc R U . . .
H11E H 0.2886 0.5779 -0.1168 0.061 Uiso 1 1 calc R U . . .
H11F H 0.3449 0.5753 -0.0467 0.061 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
Au1 C1 1.990(11) . ?
Au1 Cl1 2.278(3) . ?
Au1 W1 2.8174(7) . ?
W1 C1 1.902(13) . ?
W1 C2 1.988(13) . ?
W1 C3 2.007(14) . ?
W1 N1 2.180(11) . ?
W1 N3 2.190(11) . ?
W1 N5 2.196(11) . ?
W1A C1A 1.908(11) . ?
W1A C2A 1.952(16) . ?
W1A C3A 2.022(16) . ?
W1A N1A 2.190(10) . ?
W1A N3A 2.202(10) . ?
W1A N5A 2.204(11) . ?
W1A Au1A 2.8231(7) . ?
Au1A C1A 2.030(13) . ?
Au1A Cl1A 2.274(3) . ?
Se1 C4 1.858(15) . ?
Se1 C1 1.890(12) . ?
Se1A C4A 1.830(14) . ?
Se1A C1A 1.861(12) . ?
Cl2A C0AA 1.729(18) . ?
Cl2 C0AA 1.772(18) . ?
O2A C3A 1.135(17) . ?
O2 C3 1.135(16) . ?
O1A C2A 1.190(17) . ?
N3A C12A 1.356(16) . ?
N3A N4A 1.359(14) . ?
N3 C12 1.364(17) . ?
N3 N4 1.388(16) . ?
N1A C7A 1.336(17) . ?
N1A N2A 1.369(14) . ?
N5A C17A 1.333(18) . ?
N5A N6A 1.368(15) . ?
N1 C7 1.364(17) . ?
N1 N2 1.393(15) . ?
N5 C17 1.365(17) . ?
N5 N6 1.368(15) . ?
N4A C14A 1.344(16) . ?
N4A B1A 1.558(18) . ?
N6A C19A 1.338(17) . ?
N6A B1A 1.52(2) . ?
N2 C9 1.383(18) . ?
N2 B1 1.50(2) . ?
N4 C14 1.375(17) . ?
N4 B1 1.55(2) . ?
O1 C2 1.155(16) . ?
N6 C19 1.393(19) . ?
N6 B1 1.49(2) . ?
C12A C13A 1.374(19) . ?
C12A C11A 1.510(18) . ?
C16 C17 1.47(2) . ?
C12 C13 1.42(2) . ?
C12 C11 1.47(2) . ?
N2A C9A 1.331(17) . ?
N2A B1A 1.596(18) . ?
C4A C5A 1.198(18) . ?
C17A C18A 1.403(19) . ?
C17A C16A 1.48(2) . ?
C8 C9 1.36(2) . ?
C8 C7 1.40(2) . ?
C7 C6 1.46(2) . ?
C5 C4 1.186(19) . ?
C5 C21 1.425(19) . ?
C26A C25A 1.37(2) . ?
C26A C21A 1.408(19) . ?
C15A C14A 1.455(19) . ?
C14 C13 1.35(2) . ?
C14 C15 1.47(2) . ?
C17 C18 1.39(2) . ?
C21 C22 1.384(19) . ?
C21 C26 1.397(19) . ?
C25 C24 1.351(19) . ?
C25 C26 1.407(19) . ?
C9 C10 1.51(2) . ?
C21A C22A 1.38(2) . ?
C21A C5A 1.449(18) . ?
C24A C25A 1.39(2) . ?
C24A C23A 1.405(19) . ?
C24A C27A 1.506(19) . ?
C13A C14A 1.40(2) . ?
C22 C23 1.370(19) . ?
C23A C22A 1.379(19) . ?
C24 C23 1.38(2) . ?
C24 C27 1.55(2) . ?
C10A C9A 1.507(19) . ?
C19A C18A 1.36(2) . ?
C19A C20A 1.50(2) . ?
C7A C8A 1.429(19) . ?
C7A C6A 1.486(19) . ?
C9A C8A 1.39(2) . ?
C18 C19 1.39(2) . ?
C19 C20 1.49(2) . ?

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 168.4(4) . . ?
C1 Au1 W1 42.4(4) . . ?
Cl1 Au1 W1 149.10(10) . . ?
C1 W1 C2 78.0(5) . . ?
C1 W1 C3 80.3(5) . . ?
C2 W1 C3 94.2(5) . . ?
C1 W1 N1 154.6(4) . . ?
C2 W1 N1 86.5(5) . . ?
C3 W1 N1 80.9(5) . . ?
C1 W1 N3 117.4(5) . . ?
C2 W1 N3 91.8(5) . . ?
C3 W1 N3 162.2(5) . . ?
N1 W1 N3 82.8(4) . . ?
C1 W1 N5 110.8(5) . . ?
C2 W1 N5 171.2(5) . . ?
C3 W1 N5 87.8(5) . . ?
N1 W1 N5 85.3(4) . . ?
N3 W1 N5 83.9(4) . . ?
C1 W1 Au1 44.9(3) . . ?
C2 W1 Au1 105.4(3) . . ?
C3 W1 Au1 112.8(4) . . ?
N1 W1 Au1 160.6(3) . . ?
N3 W1 Au1 81.5(3) . . ?
N5 W1 Au1 81.7(3) . . ?
C1A W1A C2A 77.0(6) . . ?
C1A W1A C3A 79.5(5) . . ?
C2A W1A C3A 94.1(5) . . ?
C1A W1A N1A 153.0(5) . . ?
C2A W1A N1A 85.8(5) . . ?
C3A W1A N1A 81.2(5) . . ?
C1A W1A N3A 118.6(5) . . ?
C2A W1A N3A 92.3(5) . . ?
C3A W1A N3A 161.8(5) . . ?
N1A W1A N3A 82.3(4) . . ?
C1A W1A N5A 111.9(5) . . ?
C2A W1A N5A 171.0(4) . . ?
C3A W1A N5A 86.5(5) . . ?
N1A W1A N5A 85.4(4) . . ?
N3A W1A N5A 84.5(4) . . ?
C1A W1A Au1A 46.0(4) . . ?
C2A W1A Au1A 103.6(4) . . ?
C3A W1A Au1A 114.1(4) . . ?
N1A W1A Au1A 160.9(3) . . ?
N3A W1A Au1A 80.8(3) . . ?
N5A W1A Au1A 84.2(3) . . ?
C1A Au1A Cl1A 168.4(3) . . ?
C1A Au1A W1A 42.5(3) . . ?
Cl1A Au1A W1A 148.89(9) . . ?
C4 Se1 C1 99.3(6) . . ?
C4A Se1A C1A 98.4(5) . . ?
Se1A C1A W1A 153.6(7) . . ?
Se1A C1A Au1A 114.9(6) . . ?
W1A C1A Au1A 91.5(5) . . ?
Se1 C1 W1 151.4(7) . . ?
Se1 C1 Au1 115.9(6) . . ?
W1 C1 Au1 92.7(5) . . ?
C12A N3A N4A 105.8(10) . . ?
C12A N3A W1A 134.6(9) . . ?
N4A N3A W1A 119.5(8) . . ?
C12 N3 N4 107.0(10) . . ?
C12 N3 W1 134.1(9) . . ?
N4 N3 W1 118.9(8) . . ?
C7A N1A N2A 107.4(10) . . ?
C7A N1A W1A 134.2(9) . . ?
N2A N1A W1A 118.4(8) . . ?
C17A N5A N6A 107.6(11) . . ?
C17A N5A W1A 132.2(10) . . ?
N6A N5A W1A 119.8(9) . . ?
C7 N1 N2 107.0(11) . . ?
C7 N1 W1 136.1(9) . . ?
N2 N1 W1 116.9(8) . . ?
C17 N5 N6 108.9(11) . . ?
C17 N5 W1 131.5(10) . . ?
N6 N5 W1 119.1(8) . . ?
C14A N4A N3A 112.7(11) . . ?
C14A N4A B1A 127.2(11) . . ?
N3A N4A B1A 119.6(10) . . ?
C19A N6A N5A 109.5(12) . . ?
C19A N6A B1A 131.0(12) . . ?
N5A N6A B1A 119.5(11) . . ?
O2 C3 W1 174.3(13) . . ?
O1A C2A W1A 178.1(11) . . ?
C9 N2 N1 108.3(11) . . ?
C9 N2 B1 129.5(12) . . ?
N1 N2 B1 122.1(11) . . ?
C14 N4 N3 108.7(12) . . ?
C14 N4 B1 132.1(13) . . ?
N3 N4 B1 118.7(11) . . ?
N5 N6 C19 108.5(12) . . ?
N5 N6 B1 120.0(11) . . ?
C19 N6 B1 131.4(13) . . ?
N3A C12A C13A 108.9(11) . . ?
N3A C12A C11A 121.8(13) . . ?
C13A C12A C11A 129.2(13) . . ?
N3 C12 C13 108.5(13) . . ?
N3 C12 C11 123.1(12) . . ?
C13 C12 C11 128.4(13) . . ?
O1 C2 W1 176.2(11) . . ?
C9A N2A N1A 110.2(11) . . ?
C9A N2A B1A 129.3(12) . . ?
N1A N2A B1A 120.5(10) . . ?
C5A C4A Se1A 176.8(12) . . ?
N5A C17A C18A 107.8(13) . . ?
N5A C17A C16A 123.7(13) . . ?
C18A C17A C16A 128.5(14) . . ?
O2A C3A W1A 176.6(12) . . ?
C9 C8 C7 107.7(13) . . ?
N1 C7 C8 108.5(12) . . ?
N1 C7 C6 123.9(13) . . ?
C8 C7 C6 127.5(14) . . ?
C4 C5 C21 174.6(16) . . ?
C25A C26A C21A 118.8(14) . . ?
C13 C14 N4 108.8(13) . . ?
C13 C14 C15 127.2(15) . . ?
N4 C14 C15 123.8(16) . . ?
N5 C17 C18 107.8(14) . . ?
N5 C17 C16 125.2(13) . . ?
C18 C17 C16 127.0(13) . . ?
C22 C21 C26 119.0(13) . . ?
C22 C21 C5 120.6(12) . . ?
C26 C21 C5 120.3(13) . . ?
C24 C25 C26 119.7(14) . . ?
C14 C13 C12 107.0(12) . . ?
C8 C9 N2 108.2(13) . . ?
C8 C9 C10 129.7(14) . . ?
N2 C9 C10 122.0(13) . . ?
C22A C21A C26A 119.3(13) . . ?
C22A C21A C5A 120.1(12) . . ?
C26A C21A C5A 120.6(13) . . ?
C25A C24A C23A 116.3(13) . . ?
C25A C24A C27A 122.9(13) . . ?
C23A C24A C27A 120.8(13) . . ?
C12A C13A C14A 108.2(12) . . ?
C21 C26 C25 120.0(13) . . ?
C23 C22 C21 119.8(13) . . ?
C5 C4 Se1 176.9(13) . . ?
C4A C5A C21A 177.9(14) . . ?
C22A C23A C24A 121.7(13) . . ?
C25 C24 C23 120.1(14) . . ?
C25 C24 C27 121.1(13) . . ?
C23 C24 C27 118.7(13) . . ?
C23A C22A C21A 120.3(13) . . ?
N6A B1A N4A 110.9(11) . . ?
N6A B1A N2A 109.1(11) . . ?
N4A B1A N2A 107.1(11) . . ?
N6A C19A C18A 107.9(13) . . ?
N6A C19A C20A 122.5(14) . . ?
C18A C19A C20A 129.6(14) . . ?
C22 C23 C24 121.2(13) . . ?
N1A C7A C8A 109.3(12) . . ?
N1A C7A C6A 126.8(13) . . ?
C8A C7A C6A 123.9(14) . . ?
N4A C14A C13A 104.4(11) . . ?
N4A C14A C15A 126.0(13) . . ?
C13A C14A C15A 129.6(12) . . ?
C26A C25A C24A 123.4(13) . . ?
N2A C9A C8A 108.9(13) . . ?
N2A C9A C10A 124.1(14) . . ?
C8A C9A C10A 126.5(13) . . ?
C19A C18A C17A 107.1(13) . . ?
C9A C8A C7A 104.2(13) . . ?
C17 C18 C19 108.2(13) . . ?
N6 C19 C18 106.5(13) . . ?
N6 C19 C20 121.8(17) . . ?
C18 C19 C20 131.6(16) . . ?
N6 B1 N2 110.1(12) . . ?
N6 B1 N4 110.5(12) . . ?
N2 B1 N4 108.1(12) . . ?
Cl2A C0AA Cl2 113.9(10) . . ?

_refine_diff_density_max         5.429
_refine_diff_density_min         -2.024
_refine_diff_density_rms         0.286


####################################################################### 
# 
# 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_3h
_database_code_depnum_ccdc_archive 'CCDC 1911597'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-04-23 deposited with the CCDC.	2019-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H37 Au B Cl Ge N6 O2 Se W'
_chemical_formula_sum            'C38 H37 Au B Cl Ge N6 O2 Se W'
_chemical_formula_weight         1188.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 '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                   18.9006(3)
_cell_length_b                   10.8913(2)
_cell_length_c                   19.9702(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.792(2)
_cell_angle_gamma                90
_cell_volume                     4008.88(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    11598
_cell_measurement_theta_min      4.6360
_cell_measurement_theta_max      73.4820

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_F_000             2256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.069
_exptl_absorpt_coefficient_mu    14.793
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53038
_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            30204
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.541
_diffrn_reflns_theta_max         73.814
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8049
_reflns_number_gt                6856
_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)+(0.0621P)²+11.2662P] 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         8049
_refine_ls_number_parameters     463
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.1146
_refine_ls_wR_factor_gt          0.1048
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.049
_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 0.47208(2) 0.31390(2) 0.59041(2) 0.03128(9) Uani 1 1 d . . . . .
W1 W 0.33096(2) 0.31263(2) 0.61032(2) 0.02561(9) Uani 1 1 d . . . . .
Se1 Se 0.39783(4) 0.56390(6) 0.51683(3) 0.03437(15) Uani 1 1 d . . . . .
Ge1 Ge 0.15609(4) 0.73882(7) 0.42838(4) 0.03754(17) Uani 1 1 d . . . . .
Cl1 Cl 0.57892(10) 0.21209(19) 0.60512(11) 0.0536(4) Uani 1 1 d . . . . .
N3 N 0.3882(3) 0.3066(4) 0.7190(2) 0.0255(9) Uani 1 1 d . . . . .
N4 N 0.3770(3) 0.2094(5) 0.7589(2) 0.0280(9) Uani 1 1 d . . . . .
N6 N 0.3488(3) 0.0480(5) 0.6677(3) 0.0314(10) Uani 1 1 d . . . . .
N5 N 0.3522(3) 0.1145(5) 0.6103(3) 0.0300(10) Uani 1 1 d . . . . .
O1 O 0.2672(3) 0.5679(5) 0.6365(3) 0.0508(12) Uani 1 1 d . . . . .
N2 N 0.2485(3) 0.1650(5) 0.7014(3) 0.0348(11) Uani 1 1 d . . . . .
O2 O 0.2367(3) 0.3048(6) 0.4603(3) 0.0567(15) Uani 1 1 d . . . . .
N1 N 0.2356(3) 0.2465(5) 0.6480(3) 0.0343(11) Uani 1 1 d . . . . .
C1 C 0.3831(3) 0.4236(6) 0.5672(3) 0.0331(12) Uani 1 1 d . . . . .
C19 C 0.3591(4) -0.0725(6) 0.6557(4) 0.0386(14) Uani 1 1 d . . . . .
C13 C 0.4463(4) 0.3406(6) 0.8276(3) 0.0357(13) Uani 1 1 d . . . . .
H13 H 0.4750 0.3774 0.8663 0.043 Uiso 1 1 calc R U . . .
C12 C 0.4303(3) 0.3871(6) 0.7607(3) 0.0303(11) Uani 1 1 d . . . . .
C14 C 0.4117(3) 0.2308(7) 0.8250(3) 0.0337(12) Uani 1 1 d . . . . .
C3 C 0.2694(4) 0.3046(6) 0.5132(4) 0.0403(15) Uani 1 1 d . . . . .
C11 C 0.4566(4) 0.5058(6) 0.7365(3) 0.0396(14) Uani 1 1 d . . . . .
H11A H 0.4919 0.4888 0.7098 0.059 Uiso 1 1 calc R U . . .
H11B H 0.4783 0.5551 0.7755 0.059 Uiso 1 1 calc R U . . .
H11C H 0.4164 0.5492 0.7088 0.059 Uiso 1 1 calc R U . . .
C17 C 0.3661(4) 0.0354(6) 0.5629(3) 0.0377(14) Uani 1 1 d . . . . .
C18 C 0.3709(4) -0.0828(7) 0.5898(4) 0.0431(15) Uani 1 1 d . . . . .
H18 H 0.3802 -0.1545 0.5679 0.052 Uiso 1 1 calc R U . . .
C9 C 0.1866(4) 0.1432(7) 0.7223(4) 0.0443(16) Uani 1 1 d . . . . .
C2 C 0.2895(3) 0.4791(6) 0.6267(3) 0.0361(13) Uani 1 1 d . . . . .
C4 C 0.3035(4) 0.6146(6) 0.4859(3) 0.0376(13) Uani 1 1 d . . . . .
C15 C 0.4082(4) 0.1420(8) 0.8815(3) 0.0458(16) Uani 1 1 d . . . . .
H15A H 0.3590 0.1355 0.8866 0.069 Uiso 1 1 calc R U . . .
H15B H 0.4384 0.1707 0.9237 0.069 Uiso 1 1 calc R U . . .
H15C H 0.4248 0.0629 0.8704 0.069 Uiso 1 1 calc R U . . .
C21 C 0.0835(4) 0.6299(8) 0.3747(4) 0.0448(16) Uani 1 1 d . . . . .
C16 C 0.3737(5) 0.0712(8) 0.4930(4) 0.056(2) Uani 1 1 d . . . . .
H16A H 0.3265 0.0809 0.4635 0.084 Uiso 1 1 calc R U . . .
H16B H 0.3998 0.0085 0.4748 0.084 Uiso 1 1 calc R U . . .
H16C H 0.3998 0.1473 0.4954 0.084 Uiso 1 1 calc R U . . .
C27 C 0.1679(3) 0.8251(9) 0.5664(4) 0.115(6) Uani 1 1 d G U . . .
H27 H 0.2171 0.8096 0.5709 0.138 Uiso 1 1 calc R U . . .
C20 C 0.3598(5) -0.1716(7) 0.7077(5) 0.057(2) Uani 1 1 d . . . . .
H20A H 0.3962 -0.1537 0.7483 0.085 Uiso 1 1 calc R U . . .
H20B H 0.3704 -0.2489 0.6891 0.085 Uiso 1 1 calc R U . . .
H20C H 0.3131 -0.1759 0.7192 0.085 Uiso 1 1 calc R U . . .
C5 C 0.2437(4) 0.6517(7) 0.4640(4) 0.0460(16) Uani 1 1 d . . . . .
B1 B 0.3247(4) 0.1074(6) 0.7287(4) 0.0326(13) Uani 1 1 d . . . . .
H1 H 0.3224 0.0455 0.7638 0.039 Uiso 1 1 calc R U . . .
C8 C 0.1332(4) 0.2088(8) 0.6812(5) 0.0528(19) Uani 1 1 d . . . . .
H8 H 0.0845 0.2100 0.6833 0.063 Uiso 1 1 calc R U . . .
C7 C 0.1645(4) 0.2736(8) 0.6356(4) 0.0484(17) Uani 1 1 d . . . . .
C34 C 0.1590(4) 0.9907(8) 0.3784(4) 0.0502(17) Uani 1 1 d . U . . .
H34 H 0.1247 1.0073 0.4041 0.060 Uiso 1 1 calc R U . . .
C35 C 0.1844(5) 1.0838(8) 0.3434(5) 0.059(2) Uani 1 1 d . U . . .
H35 H 0.1665 1.1629 0.3458 0.071 Uiso 1 1 calc R U . . .
C33 C 0.1844(4) 0.8728(7) 0.3752(4) 0.0434(15) Uani 1 1 d . U . . .
C36 C 0.2353(5) 1.0632(8) 0.3052(4) 0.0549(19) Uani 1 1 d . U . . .
H36 H 0.2505 1.1266 0.2806 0.066 Uiso 1 1 calc R U . . .
C10 C 0.1826(5) 0.0616(9) 0.7812(5) 0.060(2) Uani 1 1 d . . . . .
H10A H 0.1972 -0.0200 0.7720 0.090 Uiso 1 1 calc R U . . .
H10B H 0.1337 0.0599 0.7875 0.090 Uiso 1 1 calc R U . . .
H10C H 0.2143 0.0922 0.8222 0.090 Uiso 1 1 calc R U . . .
C37 C 0.2629(5) 0.9482(10) 0.3042(5) 0.066(2) Uani 1 1 d . U . . .
H37 H 0.2992 0.9342 0.2804 0.079 Uiso 1 1 calc R U . . .
C38 C 0.2377(5) 0.8498(9) 0.3385(4) 0.056(2) Uani 1 1 d . U . . .
H38 H 0.2563 0.7711 0.3367 0.067 Uiso 1 1 calc R U . . .
C22 C 0.0642(5) 0.5228(9) 0.4035(6) 0.065(2) Uani 1 1 d . . . . .
H22 H 0.0874 0.5010 0.4480 0.078 Uiso 1 1 calc R U . . .
C6 C 0.1290(5) 0.3567(11) 0.5796(5) 0.066(2) Uani 1 1 d . . . . .
H6A H 0.1588 0.4281 0.5792 0.100 Uiso 1 1 calc R U . . .
H6B H 0.0825 0.3812 0.5868 0.100 Uiso 1 1 calc R U . . .
H6C H 0.1228 0.3148 0.5364 0.100 Uiso 1 1 calc R U . . .
C26 C 0.0481(5) 0.6622(9) 0.3082(5) 0.061(2) Uani 1 1 d . . . . .
H26 H 0.0612 0.7337 0.2885 0.073 Uiso 1 1 calc R U . . .
C28 C 0.1194(3) 0.8005(6) 0.5046(3) 0.0459(16) Uani 1 1 d G U . . .
C24 C -0.0251(6) 0.4795(14) 0.3016(9) 0.103(5) Uani 1 1 d . . . . .
H24 H -0.0617 0.4291 0.2776 0.124 Uiso 1 1 calc R U . . .
C23 C 0.0110(7) 0.4488(12) 0.3665(8) 0.095(4) Uani 1 1 d . . . . .
H23 H -0.0008 0.3762 0.3860 0.114 Uiso 1 1 calc R U . . .
C25 C -0.0063(6) 0.5881(14) 0.2715(6) 0.088(4) Uani 1 1 d . . . . .
H25 H -0.0302 0.6098 0.2272 0.105 Uiso 1 1 calc R U . . .
C32 C 0.0458(3) 0.8237(8) 0.4979(3) 0.093(4) Uani 1 1 d G U . . .
H32 H 0.0133 0.8072 0.4566 0.111 Uiso 1 1 calc R U . . .
C29 C 0.0208(4) 0.8713(10) 0.5530(5) 0.117(5) Uani 1 1 d G U . . .
H29 H -0.0285 0.8868 0.5485 0.141 Uiso 1 1 calc R U . . .
C30 C 0.0693(6) 0.8958(10) 0.6147(4) 0.111(5) Uani 1 1 d G U . . .
H30 H 0.0525 0.9277 0.6515 0.133 Uiso 1 1 calc R U . . .
C31 C 0.1428(5) 0.8727(11) 0.6214(3) 0.152(7) Uani 1 1 d G U . . .
H31 H 0.1753 0.8891 0.6627 0.182 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
Au1 C1 2.032(6) . ?
Au1 Cl1 2.2651(17) . ?
Au1 W1 2.7825(4) . ?
W1 C1 1.884(6) . ?
W1 C2 2.030(7) . ?
W1 C3 2.031(7) . ?
W1 N5 2.195(5) . ?
W1 N3 2.201(4) . ?
W1 N1 2.221(5) . ?
Se1 C4 1.838(7) . ?
Se1 C1 1.883(7) . ?
Ge1 C5 1.905(7) . ?
Ge1 C28 1.929(4) . ?
Ge1 C21 1.946(8) . ?
Ge1 C33 1.948(7) . ?
N3 C12 1.342(7) . ?
N3 N4 1.370(7) . ?
N4 C14 1.356(8) . ?
N4 B1 1.522(8) . ?
N6 C19 1.356(8) . ?
N6 N5 1.370(7) . ?
N6 B1 1.535(8) . ?
N5 C17 1.348(8) . ?
O1 C2 1.090(9) . ?
N2 C9 1.347(8) . ?
N2 N1 1.368(8) . ?
N2 B1 1.555(9) . ?
O2 C3 1.099(9) . ?
N1 C7 1.344(9) . ?
C19 C18 1.389(10) . ?
C19 C20 1.496(10) . ?
C13 C14 1.359(10) . ?
C13 C12 1.398(9) . ?
C12 C11 1.503(9) . ?
C14 C15 1.499(9) . ?
C17 C18 1.390(10) . ?
C17 C16 1.487(10) . ?
C9 C8 1.355(12) . ?
C9 C10 1.490(12) . ?
C4 C5 1.188(10) . ?
C21 C22 1.384(12) . ?
C21 C26 1.393(12) . ?
C27 C28 1.3900 . ?
C27 C31 1.3900 . ?
C8 C7 1.385(12) . ?
C7 C6 1.479(12) . ?
C34 C35 1.377(12) . ?
C34 C33 1.377(11) . ?
C35 C36 1.372(13) . ?
C33 C38 1.395(11) . ?
C36 C37 1.359(13) . ?
C37 C38 1.411(13) . ?
C22 C23 1.371(15) . ?
C26 C25 1.383(14) . ?
C28 C32 1.3900 . ?
C24 C23 1.37(2) . ?
C24 C25 1.41(2) . ?
C32 C29 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?

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 170.70(19) . . ?
C1 Au1 W1 42.62(18) . . ?
Cl1 Au1 W1 146.54(5) . . ?
C1 W1 C2 76.2(3) . . ?
C1 W1 C3 80.7(3) . . ?
C2 W1 C3 91.9(3) . . ?
C1 W1 N5 121.1(2) . . ?
C2 W1 N5 162.8(2) . . ?
C3 W1 N5 91.4(2) . . ?
C1 W1 N3 106.1(2) . . ?
C2 W1 N3 89.4(2) . . ?
C3 W1 N3 173.2(2) . . ?
N5 W1 N3 85.48(18) . . ?
C1 W1 N1 155.3(2) . . ?
C2 W1 N1 82.1(2) . . ?
C3 W1 N1 88.5(3) . . ?
N5 W1 N1 81.0(2) . . ?
N3 W1 N1 85.10(19) . . ?
C1 W1 Au1 46.90(19) . . ?
C2 W1 Au1 115.82(19) . . ?
C3 W1 Au1 103.2(2) . . ?
N5 W1 Au1 79.83(13) . . ?
N3 W1 Au1 82.17(13) . . ?
N1 W1 Au1 157.72(14) . . ?
C4 Se1 C1 100.1(3) . . ?
C5 Ge1 C28 108.3(3) . . ?
C5 Ge1 C21 110.5(3) . . ?
C28 Ge1 C21 108.3(3) . . ?
C5 Ge1 C33 104.8(3) . . ?
C28 Ge1 C33 111.1(3) . . ?
C21 Ge1 C33 113.7(3) . . ?
C12 N3 N4 106.8(5) . . ?
C12 N3 W1 133.4(4) . . ?
N4 N3 W1 119.5(4) . . ?
C14 N4 N3 109.3(5) . . ?
C14 N4 B1 130.0(5) . . ?
N3 N4 B1 120.2(5) . . ?
C19 N6 N5 109.2(5) . . ?
C19 N6 B1 128.8(6) . . ?
N5 N6 B1 121.3(5) . . ?
C17 N5 N6 107.6(5) . . ?
C17 N5 W1 133.9(5) . . ?
N6 N5 W1 118.5(3) . . ?
C9 N2 N1 109.8(6) . . ?
C9 N2 B1 128.4(6) . . ?
N1 N2 B1 121.8(5) . . ?
C7 N1 N2 106.5(6) . . ?
C7 N1 W1 136.0(5) . . ?
N2 N1 W1 117.2(4) . . ?
Se1 C1 W1 156.7(4) . . ?
Se1 C1 Au1 112.7(3) . . ?
W1 C1 Au1 90.5(3) . . ?
N6 C19 C18 107.8(6) . . ?
N6 C19 C20 123.7(7) . . ?
C18 C19 C20 128.4(7) . . ?
C14 C13 C12 106.3(6) . . ?
N3 C12 C13 109.3(5) . . ?
N3 C12 C11 123.7(5) . . ?
C13 C12 C11 127.0(6) . . ?
N4 C14 C13 108.3(5) . . ?
N4 C14 C15 122.0(6) . . ?
C13 C14 C15 129.8(6) . . ?
O2 C3 W1 177.4(7) . . ?
N5 C17 C18 109.1(6) . . ?
N5 C17 C16 124.4(6) . . ?
C18 C17 C16 126.4(6) . . ?
C19 C18 C17 106.3(6) . . ?
N2 C9 C8 107.5(7) . . ?
N2 C9 C10 123.3(7) . . ?
C8 C9 C10 129.2(7) . . ?
O1 C2 W1 179.0(6) . . ?
C5 C4 Se1 176.7(6) . . ?
C22 C21 C26 119.6(9) . . ?
C22 C21 Ge1 120.2(7) . . ?
C26 C21 Ge1 120.1(7) . . ?
C28 C27 C31 120.0 . . ?
C4 C5 Ge1 169.8(7) . . ?
N4 B1 N6 109.9(5) . . ?
N4 B1 N2 108.4(5) . . ?
N6 B1 N2 107.9(5) . . ?
C9 C8 C7 107.3(7) . . ?
N1 C7 C8 108.8(7) . . ?
N1 C7 C6 122.8(8) . . ?
C8 C7 C6 128.4(7) . . ?
C35 C34 C33 119.9(8) . . ?
C36 C35 C34 121.9(8) . . ?
C34 C33 C38 119.5(7) . . ?
C34 C33 Ge1 122.2(6) . . ?
C38 C33 Ge1 118.0(6) . . ?
C37 C36 C35 118.6(8) . . ?
C36 C37 C38 121.4(8) . . ?
C33 C38 C37 118.6(8) . . ?
C23 C22 C21 120.1(12) . . ?
C25 C26 C21 120.1(11) . . ?
C32 C28 C27 120.0 . . ?
C32 C28 Ge1 120.9(4) . . ?
C27 C28 Ge1 119.0(4) . . ?
C23 C24 C25 119.4(11) . . ?
C24 C23 C22 121.3(13) . . ?
C26 C25 C24 119.5(12) . . ?
C28 C32 C29 120.0 . . ?
C32 C29 C30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C30 C31 C27 120.0 . . ?

_refine_diff_density_max         2.167
_refine_diff_density_min         -1.713
_refine_diff_density_rms         0.171

####################################################################### 
# 
# 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_3g
_database_code_depnum_ccdc_archive 'CCDC 1911596'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-04-23 deposited with the CCDC.	2019-07-11 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         'C38 H37 Au B Cl N6 O2 Se Si W'
_chemical_formula_sum            'C38 H37 Au B Cl N6 O2 Se Si W'
_chemical_formula_weight         1143.86

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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 '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                   18.8932(3)
_cell_length_b                   10.8591(2)
_cell_length_c                   19.9439(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.0180(10)
_cell_angle_gamma                90
_cell_volume                     3986.59(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    6255
_cell_measurement_theta_min      4.6650
_cell_measurement_theta_max      73.0010

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_F_000             2184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.067
_exptl_absorpt_coefficient_mu    14.352
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.322
_exptl_absorpt_correction_T_max  0.600
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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            13502
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.551
_diffrn_reflns_theta_max         66.591
_diffrn_reflns_theta_full        66.591
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6990
_reflns_number_gt                5653
_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)+(0.0824P)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         6990
_refine_ls_number_parameters     491
_refine_ls_number_restraints     119
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1303
_refine_ls_wR_factor_gt          0.1190
_refine_ls_goodness_of_fit_ref   1.009
_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
Au1 Au 0.47106(2) 0.68568(3) 0.59000(2) 0.02354(11) Uani 1 1 d . . . . .
W1 W 0.33004(2) 0.68679(3) 0.61048(2) 0.01926(11) Uani 1 1 d . . . . .
Se1 Se 0.39623(4) 0.43493(7) 0.51633(4) 0.02648(17) Uani 1 1 d . . . . .
Cl1 Cl 0.57824(11) 0.7875(2) 0.60440(12) 0.0440(5) Uani 1 1 d . . . . .
Si1 Si 0.15738(11) 0.26010(19) 0.42875(10) 0.0278(4) Uani 1 1 d . . . . .
N6 N 0.3490(3) 0.9530(6) 0.6679(3) 0.0262(12) Uani 1 1 d . . . . .
N4 N 0.3777(3) 0.7898(5) 0.7600(3) 0.0231(11) Uani 1 1 d . . . . .
O1 O 0.2341(4) 0.6936(6) 0.4596(3) 0.0456(16) Uani 1 1 d . . . . .
O2 O 0.2666(4) 0.4296(5) 0.6368(3) 0.0417(13) Uani 1 1 d . . . . .
N5 N 0.3524(3) 0.8855(5) 0.6106(3) 0.0238(11) Uani 1 1 d . . . . .
N3 N 0.3885(3) 0.6925(5) 0.7198(3) 0.0225(11) Uani 1 1 d . . . . .
N1 N 0.2342(3) 0.7520(6) 0.6479(3) 0.0253(12) Uani 1 1 d . . . . .
N2 N 0.2488(4) 0.8342(6) 0.7023(3) 0.0276(13) Uani 1 1 d . . . . .
C34 C 0.4557(5) 0.4927(7) 0.7363(4) 0.0350(16) Uani 1 1 d . . . . .
H34A H 0.415298 0.450495 0.707724 0.053 Uiso 1 1 calc R U . . .
H34B H 0.476678 0.442088 0.775120 0.053 Uiso 1 1 calc R U . . .
H34C H 0.491544 0.509594 0.710180 0.053 Uiso 1 1 calc R U . . .
C35 C 0.4303(4) 0.6107(7) 0.7608(3) 0.0232(13) Uani 1 1 d . . . . .
C37 C 0.4122(4) 0.7689(7) 0.8257(3) 0.0270(15) Uani 1 1 d . . . . .
C1 C 0.3820(4) 0.5752(7) 0.5664(3) 0.0277(14) Uani 1 1 d . . . . .
C4 C 0.3015(4) 0.3844(6) 0.4855(4) 0.0263(14) Uani 1 1 d . . . . .
C42 C 0.3598(4) 1.0732(7) 0.6560(4) 0.0306(15) Uani 1 1 d . . . . .
C2 C 0.2686(5) 0.6932(7) 0.5142(4) 0.0328(16) Uani 1 1 d . . . . .
C36 C 0.4465(4) 0.6577(8) 0.8281(4) 0.0291(15) Uani 1 1 d . . . . .
H36 H 0.475064 0.620265 0.866832 0.035 Uiso 1 1 calc R U . . .
C41 C 0.3705(4) 1.0820(7) 0.5895(4) 0.0356(17) Uani 1 1 d . . . . .
H41 H 0.379977 1.153623 0.567413 0.043 Uiso 1 1 calc R U . . .
C5 C 0.2420(5) 0.3445(7) 0.4632(4) 0.0349(17) Uani 1 1 d . . . . .
C40 C 0.3646(4) 0.9648(7) 0.5624(4) 0.0322(16) Uani 1 1 d . . . . .
C39 C 0.3717(6) 0.9287(8) 0.4926(4) 0.0428(19) Uani 1 1 d . . . . .
H39A H 0.397969 0.852517 0.495169 0.064 Uiso 1 1 calc R U . . .
H39B H 0.397561 0.991675 0.474165 0.064 Uiso 1 1 calc R U . . .
H39C H 0.324301 0.918574 0.463265 0.064 Uiso 1 1 calc R U . . .
C3 C 0.2885(4) 0.5200(8) 0.6270(4) 0.0316(16) Uani 1 1 d . . . . .
C38 C 0.4090(5) 0.8575(9) 0.8830(4) 0.0374(18) Uani 1 1 d . . . . .
H38A H 0.418299 0.939473 0.869250 0.056 Uiso 1 1 calc R U . . .
H38B H 0.444916 0.835134 0.923382 0.056 Uiso 1 1 calc R U . . .
H38C H 0.361610 0.854183 0.892994 0.056 Uiso 1 1 calc R U . . .
C43 C 0.3592(6) 1.1724(7) 0.7090(5) 0.047(2) Uani 1 1 d . . . . .
H43A H 0.310506 1.184426 0.714362 0.071 Uiso 1 1 calc R U . . .
H43B H 0.377206 1.247882 0.694026 0.071 Uiso 1 1 calc R U . . .
H43C H 0.389713 1.147822 0.752167 0.071 Uiso 1 1 calc R U . . .
C9 C 0.2326(5) -0.0604(9) 0.3058(5) 0.046(2) Uani 1 1 d . . . . .
H9 H 0.247881 -0.123586 0.280941 0.055 Uiso 1 1 calc R U . . .
C12 C 0.0884(4) 0.3633(8) 0.3761(4) 0.0322(16) Uani 1 1 d . . . . .
C6 C 0.1842(4) 0.1304(7) 0.3781(4) 0.0298(15) Uani 1 1 d . . . . .
C10 C 0.1817(5) -0.0833(8) 0.3435(5) 0.045(2) Uani 1 1 d . . . . .
H10 H 0.163146 -0.162304 0.345010 0.053 Uiso 1 1 calc R U . . .
C18 C 0.1219(5) 0.1999(7) 0.5022(4) 0.0340(17) Uani 1 1 d D . . . .
C32 C 0.1862(4) 0.8577(8) 0.7226(5) 0.0360(18) Uani 1 1 d . . . . .
C33 C 0.1837(5) 0.9398(9) 0.7815(5) 0.0413(19) Uani 1 1 d . . . . .
H33A H 0.204557 0.898275 0.823813 0.062 Uiso 1 1 calc R U . . .
H33B H 0.134119 0.960833 0.780643 0.062 Uiso 1 1 calc R U . . .
H33C H 0.210731 1.013514 0.778129 0.062 Uiso 1 1 calc R U . . .
C7 C 0.2365(5) 0.1518(9) 0.3392(5) 0.043(2) Uani 1 1 d . . . . .
H7 H 0.254614 0.230813 0.336515 0.052 Uiso 1 1 calc R U . . .
B1 B 0.3253(5) 0.8938(8) 0.7297(4) 0.0268(16) Uani 1 1 d . . . . .
H1 H 0.323205 0.955877 0.764920 0.032 Uiso 1 1 calc R U . . .
C11 C 0.1579(5) 0.0127(8) 0.3797(4) 0.0380(17) Uani 1 1 d . . . . .
H11 H 0.123504 -0.003489 0.405397 0.046 Uiso 1 1 calc R U . . .
C31 C 0.1327(4) 0.7911(9) 0.6810(5) 0.0399(19) Uani 1 1 d . . . . .
H31 H 0.083979 0.789364 0.682983 0.048 Uiso 1 1 calc R U . . .
C30 C 0.1639(5) 0.7263(8) 0.6352(5) 0.0381(18) Uani 1 1 d . . . . .
C8 C 0.2612(5) 0.0560(11) 0.3047(5) 0.051(2) Uani 1 1 d . . . . .
H8 H 0.297275 0.070345 0.280726 0.061 Uiso 1 1 calc R U . . .
C13 C 0.0509(5) 0.3348(10) 0.3099(5) 0.047(2) Uani 1 1 d . . . . .
H13 H 0.063020 0.262948 0.289700 0.057 Uiso 1 1 calc R U . . .
C17 C 0.0696(6) 0.4735(9) 0.4040(6) 0.051(2) Uani 1 1 d . . . . .
H17 H 0.093871 0.497657 0.447898 0.061 Uiso 1 1 calc R U . . .
C29 C 0.1274(5) 0.6414(11) 0.5791(6) 0.053(2) Uani 1 1 d . . . . .
H29A H 0.138376 0.666467 0.536435 0.080 Uiso 1 1 calc R U . . .
H29B H 0.075790 0.644121 0.574982 0.080 Uiso 1 1 calc R U . . .
H29C H 0.144526 0.558888 0.589857 0.080 Uiso 1 1 calc R U . . .
C16 C 0.0139(7) 0.5483(12) 0.3654(8) 0.071(4) Uani 1 1 d . . . . .
H16 H 0.002195 0.621413 0.384635 0.085 Uiso 1 1 calc R U . . .
C15 C -0.0224(6) 0.5176(14) 0.3023(8) 0.076(4) Uani 1 1 d . . . . .
H15 H -0.059656 0.567377 0.278310 0.091 Uiso 1 1 calc R U . . .
C14 C -0.0034(6) 0.4079(13) 0.2727(6) 0.065(3) Uani 1 1 d . . . . .
H14 H -0.027306 0.385338 0.228367 0.078 Uiso 1 1 calc R U . . .
C24 C 0.0491(10) 0.168(6) 0.4892(15) 0.059(7) Uani 0.49(3) 1 d D U P A 1
H24 H 0.020317 0.181215 0.445423 0.071 Uiso 0.49(3) 1 calc R U P A 1
C28 C 0.1576(16) 0.192(3) 0.5711(10) 0.069(7) Uani 0.49(3) 1 d D U P A 1
H28 H 0.205760 0.217521 0.583704 0.083 Uiso 0.49(3) 1 calc R U P A 1
C25 C 0.0170(13) 0.117(3) 0.5405(14) 0.063(5) Uani 0.49(3) 1 d D U P A 1
H25 H -0.031034 0.090393 0.529774 0.075 Uiso 0.49(3) 1 calc R U P A 1
C27 C 0.1254(18) 0.148(3) 0.6211(12) 0.077(6) Uani 0.49(3) 1 d D U P A 1
H27 H 0.151269 0.146800 0.666699 0.092 Uiso 0.49(3) 1 calc R U P A 1
C26 C 0.0574(18) 0.107(5) 0.6053(16) 0.069(5) Uani 0.49(3) 1 d D U P A 1
H26 H 0.037522 0.071409 0.639272 0.083 Uiso 0.49(3) 1 calc R U P A 1
C23 C 0.1741(13) 0.154(3) 0.5574(13) 0.069(7) Uani 0.51(3) 1 d D U P A 2
H23 H 0.223156 0.158855 0.557026 0.083 Uiso 0.51(3) 1 calc R U P A 2
C22 C 0.1527(16) 0.103(3) 0.6120(13) 0.077(6) Uani 0.51(3) 1 d D U P A 2
H22 H 0.187367 0.066998 0.647223 0.092 Uiso 0.51(3) 1 calc R U P A 2
C21 C 0.0840(17) 0.103(5) 0.6161(16) 0.069(5) Uani 0.51(3) 1 d D U P A 2
H21 H 0.071875 0.071127 0.655410 0.083 Uiso 0.51(3) 1 calc R U P A 2
C20 C 0.0307(15) 0.147(3) 0.5647(15) 0.063(5) Uani 0.51(3) 1 d D U P A 2
H20 H -0.017090 0.149889 0.569540 0.075 Uiso 0.51(3) 1 calc R U P A 2
C19 C 0.0493(11) 0.187(5) 0.5034(15) 0.059(7) Uani 0.51(3) 1 d D U P A 2
H19 H 0.013238 0.205669 0.464593 0.071 Uiso 0.51(3) 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
Au1 C1 2.034(7) . ?
Au1 Cl1 2.2679(19) . ?
Au1 W1 2.7850(4) . ?
W1 C1 1.895(8) . ?
W1 C2 2.009(8) . ?
W1 C3 2.031(8) . ?
W1 N5 2.198(6) . ?
W1 N3 2.213(6) . ?
W1 N1 2.224(6) . ?
Se1 C4 1.840(7) . ?
Se1 C1 1.874(8) . ?
Si1 C5 1.836(9) . ?
Si1 C12 1.855(8) . ?
Si1 C18 1.862(9) . ?
Si1 C6 1.869(8) . ?
N6 C42 1.350(10) . ?
N6 N5 1.371(9) . ?
N6 B1 1.545(10) . ?
N4 C37 1.345(10) . ?
N4 N3 1.369(8) . ?
N4 B1 1.533(10) . ?
O1 C2 1.135(11) . ?
O2 C3 1.099(11) . ?
N5 C40 1.349(10) . ?
N3 C35 1.337(9) . ?
N1 C30 1.325(11) . ?
N1 N2 1.384(9) . ?
N2 C32 1.358(10) . ?
N2 B1 1.567(11) . ?
C34 C35 1.489(10) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.404(10) . ?
C37 C36 1.367(12) . ?
C37 C38 1.506(10) . ?
C4 C5 1.194(12) . ?
C42 C41 1.389(12) . ?
C42 C43 1.510(11) . ?
C36 H36 0.9300 . ?
C41 C40 1.378(12) . ?
C41 H41 0.9300 . ?
C40 C39 1.481(12) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C9 C10 1.370(15) . ?
C9 C8 1.377(15) . ?
C9 H9 0.9300 . ?
C12 C13 1.386(12) . ?
C12 C17 1.398(14) . ?
C6 C11 1.375(11) . ?
C6 C7 1.406(12) . ?
C10 C11 1.399(13) . ?
C10 H10 0.9300 . ?
C18 C19 1.38(2) . ?
C18 C24 1.38(2) . ?
C18 C28 1.39(2) . ?
C18 C23 1.39(2) . ?
C32 C31 1.362(14) . ?
C32 C33 1.484(12) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C7 C8 1.384(14) . ?
C7 H7 0.9300 . ?
B1 H1 0.9800 . ?
C11 H11 0.9300 . ?
C31 C30 1.385(13) . ?
C31 H31 0.9300 . ?
C30 C29 1.494(14) . ?
C8 H8 0.9300 . ?
C13 C14 1.375(15) . ?
C13 H13 0.9300 . ?
C17 C16 1.412(15) . ?
C17 H17 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C16 C15 1.33(2) . ?
C16 H16 0.9300 . ?
C15 C14 1.41(2) . ?
C15 H15 0.9300 . ?
C14 H14 0.9300 . ?
C24 C25 1.416(19) . ?
C24 H24 0.9300 . ?
C28 C27 1.37(2) . ?
C28 H28 0.9300 . ?
C25 C26 1.35(3) . ?
C25 H25 0.9300 . ?
C27 C26 1.33(3) . ?
C27 H27 0.9300 . ?
C26 H26 0.9300 . ?
C23 C22 1.36(2) . ?
C23 H23 0.9300 . ?
C22 C21 1.32(3) . ?
C22 H22 0.9300 . ?
C21 C20 1.35(3) . ?
C21 H21 0.9300 . ?
C20 C19 1.418(19) . ?
C20 H20 0.9300 . ?
C19 H19 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Cl1 170.3(2) . . ?
C1 Au1 W1 42.9(2) . . ?
Cl1 Au1 W1 146.69(6) . . ?
C1 W1 C2 80.0(3) . . ?
C1 W1 C3 76.4(3) . . ?
C2 W1 C3 91.4(3) . . ?
C1 W1 N5 120.6(3) . . ?
C2 W1 N5 92.1(3) . . ?
C3 W1 N5 163.1(3) . . ?
C1 W1 N3 106.2(2) . . ?
C2 W1 N3 173.7(3) . . ?
C3 W1 N3 89.5(3) . . ?
N5 W1 N3 85.3(2) . . ?
C1 W1 N1 154.8(3) . . ?
C2 W1 N1 88.3(3) . . ?
C3 W1 N1 81.7(3) . . ?
N5 W1 N1 81.8(2) . . ?
N3 W1 N1 85.6(2) . . ?
C1 W1 Au1 46.9(2) . . ?
C2 W1 Au1 103.1(2) . . ?
C3 W1 Au1 116.0(2) . . ?
N5 W1 Au1 79.32(16) . . ?
N3 W1 Au1 82.14(15) . . ?
N1 W1 Au1 158.25(16) . . ?
C4 Se1 C1 100.0(3) . . ?
C5 Si1 C12 110.6(4) . . ?
C5 Si1 C18 108.6(4) . . ?
C12 Si1 C18 109.0(4) . . ?
C5 Si1 C6 105.0(4) . . ?
C12 Si1 C6 113.0(4) . . ?
C18 Si1 C6 110.5(4) . . ?
C42 N6 N5 109.5(6) . . ?
C42 N6 B1 128.7(7) . . ?
N5 N6 B1 121.3(6) . . ?
C37 N4 N3 109.6(6) . . ?
C37 N4 B1 129.5(6) . . ?
N3 N4 B1 120.5(6) . . ?
C40 N5 N6 107.4(6) . . ?
C40 N5 W1 133.6(5) . . ?
N6 N5 W1 118.8(4) . . ?
C35 N3 N4 107.5(6) . . ?
C35 N3 W1 132.7(5) . . ?
N4 N3 W1 119.4(4) . . ?
C30 N1 N2 107.4(7) . . ?
C30 N1 W1 136.6(6) . . ?
N2 N1 W1 115.8(4) . . ?
C32 N2 N1 108.8(7) . . ?
C32 N2 B1 128.0(7) . . ?
N1 N2 B1 123.1(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 . . ?
N3 C35 C36 108.3(6) . . ?
N3 C35 C34 124.1(6) . . ?
C36 C35 C34 127.5(7) . . ?
N4 C37 C36 107.8(6) . . ?
N4 C37 C38 122.6(7) . . ?
C36 C37 C38 129.6(7) . . ?
Se1 C1 W1 156.7(4) . . ?
Se1 C1 Au1 113.1(4) . . ?
W1 C1 Au1 90.2(3) . . ?
C5 C4 Se1 175.1(7) . . ?
N6 C42 C41 107.1(7) . . ?
N6 C42 C43 122.7(8) . . ?
C41 C42 C43 130.1(7) . . ?
O1 C2 W1 178.2(7) . . ?
C37 C36 C35 106.7(6) . . ?
C37 C36 H36 126.6 . . ?
C35 C36 H36 126.6 . . ?
C40 C41 C42 107.1(7) . . ?
C40 C41 H41 126.4 . . ?
C42 C41 H41 126.4 . . ?
C4 C5 Si1 171.2(7) . . ?
N5 C40 C41 108.8(7) . . ?
N5 C40 C39 124.6(7) . . ?
C41 C40 C39 126.6(7) . . ?
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 . . ?
O2 C3 W1 178.9(8) . . ?
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 . . ?
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 . . ?
C10 C9 C8 120.1(8) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C13 C12 C17 116.7(9) . . ?
C13 C12 Si1 123.2(7) . . ?
C17 C12 Si1 120.1(7) . . ?
C11 C6 C7 118.0(8) . . ?
C11 C6 Si1 123.0(6) . . ?
C7 C6 Si1 119.0(6) . . ?
C9 C10 C11 119.7(9) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C24 C18 C28 114.2(17) . . ?
C19 C18 C23 118.7(17) . . ?
C19 C18 Si1 125.6(12) . . ?
C24 C18 Si1 117.3(11) . . ?
C28 C18 Si1 128.2(13) . . ?
C23 C18 Si1 115.5(12) . . ?
N2 C32 C31 107.1(8) . . ?
N2 C32 C33 122.3(8) . . ?
C31 C32 C33 130.5(8) . . ?
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 . . ?
C8 C7 C6 120.5(9) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
N4 B1 N6 110.1(6) . . ?
N4 B1 N2 107.2(6) . . ?
N6 B1 N2 107.7(6) . . ?
N4 B1 H1 110.6 . . ?
N6 B1 H1 110.6 . . ?
N2 B1 H1 110.6 . . ?
C6 C11 C10 121.3(8) . . ?
C6 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C32 C31 C30 107.7(7) . . ?
C32 C31 H31 126.2 . . ?
C30 C31 H31 126.2 . . ?
N1 C30 C31 109.0(8) . . ?
N1 C30 C29 123.1(8) . . ?
C31 C30 C29 127.9(8) . . ?
C9 C8 C7 120.3(9) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C14 C13 C12 123.0(11) . . ?
C14 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C12 C17 C16 120.0(11) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
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 . . ?
C15 C16 C17 122.2(13) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C16 C15 C14 118.7(10) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C13 C14 C15 119.4(11) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C18 C24 C25 122.1(19) . . ?
C18 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C27 C28 C18 123(2) . . ?
C27 C28 H28 118.5 . . ?
C18 C28 H28 118.5 . . ?
C26 C25 C24 119(2) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C26 C27 C28 121(2) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C26 C25 120.7(18) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C22 C23 C18 119(2) . . ?
C22 C23 H23 120.3 . . ?
C18 C23 H23 120.3 . . ?
C21 C22 C23 121(2) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C21 C20 121.9(18) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C21 C20 C19 119(2) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C18 C19 C20 119.0(19) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?

_refine_diff_density_max         1.712
_refine_diff_density_min         -1.791
_refine_diff_density_rms         0.213

####################################################################### 
# 
# 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_3f
_database_code_depnum_ccdc_archive 'CCDC 1911595'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-04-23 deposited with the CCDC.	2019-07-11 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_Compound_3f         
;
PROBLEM: Check Calcd Resid. Dens.  0.92A   From W1              3.62 eA-3  
RESPONSE: Heavy density was located primarily around the W and Au atoms and was not removed by additional absorption corrections
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H37 Au B Cl N6 O2 Se W'
_chemical_formula_sum            'C39 H37 Au B Cl N6 O2 Se W'
_chemical_formula_weight         1127.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 '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                   18.8253(2)
_cell_length_b                   10.81660(10)
_cell_length_c                   19.6913(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.4410(10)
_cell_angle_gamma                90
_cell_volume                     3882.97(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    7839
_cell_measurement_theta_min      4.6760
_cell_measurement_theta_max      73.5940

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_F_000             2152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.059
_exptl_absorpt_coefficient_mu    14.438
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.097
_exptl_absorpt_correction_T_max  0.622
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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            14081
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.638
_diffrn_reflns_theta_max         72.126
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7548
_reflns_number_gt                6684
_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)+(0.0944P)²+16.4029P] 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         7548
_refine_ls_number_parameters     475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1483
_refine_ls_wR_factor_gt          0.1413
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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 0.53609(2) 0.67776(2) 0.41197(2) 0.02258(12) Uani 1 1 d . . . . .
W1 W 0.67592(2) 0.68419(2) 0.38931(2) 0.01812(12) Uani 1 1 d . . . . .
Se1 Se 0.61743(4) 0.42914(7) 0.48697(4) 0.02557(18) Uani 1 1 d . . . . .
Cl1 Cl 0.42752(10) 0.7795(2) 0.39847(12) 0.0397(4) Uani 1 1 d . . . . .
O2 O 0.7391(3) 0.4286(5) 0.3597(3) 0.0373(13) Uani 1 1 d . . . . .
N5 N 0.6507(3) 0.8823(5) 0.3904(3) 0.0228(11) Uani 1 1 d . . . . .
N1 N 0.7681(3) 0.7545(5) 0.3483(3) 0.0240(11) Uani 1 1 d . . . . .
N3 N 0.6121(3) 0.6912(5) 0.2784(3) 0.0210(11) Uani 1 1 d . . . . .
N2 N 0.7503(3) 0.8395(5) 0.2947(3) 0.0241(12) Uani 1 1 d . . . . .
N6 N 0.6506(3) 0.9526(5) 0.3326(3) 0.0235(12) Uani 1 1 d . . . . .
N4 N 0.6198(3) 0.7890(6) 0.2380(3) 0.0227(11) Uani 1 1 d . . . . .
C1 C 0.6282(4) 0.5709(6) 0.4356(4) 0.0252(13) Uani 1 1 d . . . . .
O1 O 0.7791(4) 0.6939(6) 0.5412(3) 0.0479(16) Uani 1 1 d . . . . .
C3 C 0.7181(4) 0.5188(6) 0.3708(4) 0.0239(13) Uani 1 1 d . . . . .
C38 C 0.6379(4) 1.0722(6) 0.3463(4) 0.0294(15) Uani 1 1 d . . . . .
C37 C 0.6299(4) 1.0785(7) 0.4128(4) 0.0296(15) Uani 1 1 d . . . . .
H37 H 0.620670 1.149691 0.435607 0.035 Uiso 1 1 calc R U . . .
C6 C 0.8379(4) 0.2524(7) 0.5673(4) 0.0258(14) Uani 1 1 d . . . . .
C2 C 0.7423(5) 0.6929(6) 0.4873(4) 0.0298(16) Uani 1 1 d . . . . .
C36 C 0.6381(4) 0.9597(6) 0.4410(4) 0.0254(14) Uani 1 1 d . . . . .
C5 C 0.7710(4) 0.3209(6) 0.5375(4) 0.0253(15) Uani 1 1 d . . . . .
C28 C 0.8114(4) 0.8655(7) 0.2724(4) 0.0318(16) Uani 1 1 d . . . . .
C19 C 0.8952(4) 0.3391(8) 0.6145(4) 0.0301(15) Uani 1 1 d . . . . .
C33 C 0.5838(4) 0.7690(7) 0.1710(4) 0.0290(15) Uani 1 1 d . . . . .
C35 C 0.6337(5) 0.9203(8) 0.5114(5) 0.0399(19) Uani 1 1 d . . . . .
H35A H 0.602568 0.849022 0.507507 0.060 Uiso 1 1 calc R U . . .
H35B H 0.613764 0.986271 0.533558 0.060 Uiso 1 1 calc R U . . .
H35C H 0.681892 0.900025 0.539063 0.060 Uiso 1 1 calc R U . . .
C32 C 0.5521(4) 0.6544(7) 0.1679(4) 0.0287(14) Uani 1 1 d . . . . .
H32 H 0.523913 0.615663 0.128036 0.034 Uiso 1 1 calc R U . . .
C4 C 0.7123(4) 0.3716(7) 0.5148(4) 0.0277(14) Uani 1 1 d . . . . .
C11 C 0.8299(5) -0.0681(8) 0.6519(5) 0.045(2) Uani 1 1 d . . . . .
H11 H 0.850521 -0.146149 0.651726 0.054 Uiso 1 1 calc R U . . .
C31 C 0.5702(4) 0.6068(6) 0.2363(4) 0.0257(14) Uani 1 1 d . . . . .
C27 C 0.8681(4) 0.7983(7) 0.3123(5) 0.0345(17) Uani 1 1 d . . . . .
H27 H 0.916376 0.797917 0.308551 0.041 Uiso 1 1 calc R U . . .
C34 C 0.5846(5) 0.8594(9) 0.1131(4) 0.0378(18) Uani 1 1 d . . . . .
H34A H 0.570842 0.939852 0.126004 0.057 Uiso 1 1 calc R U . . .
H34B H 0.550544 0.833041 0.070740 0.057 Uiso 1 1 calc R U . . .
H34C H 0.633056 0.863117 0.105569 0.057 Uiso 1 1 calc R U . . .
C7 C 0.8181(4) 0.1440(8) 0.6115(4) 0.0305(15) Uani 1 1 d . . . . .
C12 C 0.8495(5) 0.0272(8) 0.6125(5) 0.0379(18) Uani 1 1 d . . . . .
H12 H 0.883815 0.012643 0.586671 0.045 Uiso 1 1 calc R U . . .
C29 C 0.8109(5) 0.9512(9) 0.2135(5) 0.043(2) Uani 1 1 d . . . . .
H29A H 0.779780 0.918472 0.171107 0.065 Uiso 1 1 calc R U . . .
H29B H 0.859841 0.960274 0.207998 0.065 Uiso 1 1 calc R U . . .
H29C H 0.792636 1.030384 0.223339 0.065 Uiso 1 1 calc R U . . .
C25 C 0.8791(5) 0.6408(10) 0.4131(6) 0.047(2) Uani 1 1 d . . . . .
H25A H 0.872578 0.663650 0.458312 0.071 Uiso 1 1 calc R U . . .
H25B H 0.930388 0.641070 0.414477 0.071 Uiso 1 1 calc R U . . .
H25C H 0.859422 0.559485 0.401178 0.071 Uiso 1 1 calc R U . . .
C13 C 0.8704(5) 0.2027(7) 0.5076(4) 0.0298(15) Uani 1 1 d . . . . .
C10 C 0.7794(6) -0.0464(9) 0.6914(5) 0.045(2) Uani 1 1 d . . . . .
H10 H 0.767442 -0.109084 0.718967 0.054 Uiso 1 1 calc R U . . .
C39 C 0.6357(7) 1.1728(7) 0.2938(6) 0.049(2) Uani 1 1 d . . . . .
H39A H 0.682916 1.179905 0.283762 0.073 Uiso 1 1 calc R U . . .
H39B H 0.623393 1.249631 0.312400 0.073 Uiso 1 1 calc R U . . .
H39C H 0.599445 1.153422 0.251431 0.073 Uiso 1 1 calc R U . . .
C30 C 0.5473(5) 0.4865(7) 0.2609(5) 0.0352(17) Uani 1 1 d . . . . .
H30A H 0.588985 0.446701 0.291013 0.053 Uiso 1 1 calc R U . . .
H30B H 0.527374 0.434504 0.221190 0.053 Uiso 1 1 calc R U . . .
H30C H 0.510635 0.500755 0.286291 0.053 Uiso 1 1 calc R U . . .
C24 C 0.9330(5) 0.3112(8) 0.6809(5) 0.0377(19) Uani 1 1 d . . . . .
H24 H 0.922363 0.238209 0.701325 0.045 Uiso 1 1 calc R U . . .
B1 B 0.6724(5) 0.8947(7) 0.2696(4) 0.0258(16) Uani 1 1 d . . . . .
H1 H 0.671851 0.958049 0.233855 0.031 Uiso 1 1 calc R U . . .
C26 C 0.8400(4) 0.7309(7) 0.3595(4) 0.0321(16) Uani 1 1 d . . . . .
C22 C 1.0014(5) 0.5020(11) 0.6897(6) 0.057(3) Uani 1 1 d . . . . .
H22 H 1.036698 0.555957 0.714990 0.068 Uiso 1 1 calc R U . . .
C20 C 0.9090(5) 0.4522(8) 0.5850(5) 0.0401(19) Uani 1 1 d . . . . .
H20 H 0.882404 0.473643 0.540108 0.048 Uiso 1 1 calc R U . . .
C17 C 0.9717(6) 0.1397(11) 0.4609(7) 0.059(3) Uani 1 1 d . . . . .
H17 H 1.022024 0.130438 0.466890 0.071 Uiso 1 1 calc R U . . .
C18 C 0.9437(5) 0.1870(9) 0.5150(5) 0.045(2) Uani 1 1 d . . . . .
H18 H 0.976073 0.208330 0.557314 0.054 Uiso 1 1 calc R U . . .
C8 C 0.7668(5) 0.1638(8) 0.6499(5) 0.041(2) Uani 1 1 d . . . . .
H8 H 0.745090 0.241229 0.649300 0.049 Uiso 1 1 calc R U . . .
C14 C 0.8228(7) 0.1669(12) 0.4449(6) 0.063(3) Uani 1 1 d . . . . .
H14 H 0.772394 0.173810 0.438793 0.075 Uiso 1 1 calc R U . . .
C23 C 0.9876(5) 0.3897(11) 0.7196(6) 0.054(3) Uani 1 1 d . . . . .
H23 H 1.014279 0.367652 0.764354 0.064 Uiso 1 1 calc R U . . .
C9 C 0.7472(6) 0.0682(10) 0.6897(5) 0.051(2) Uani 1 1 d . . . . .
H9 H 0.712307 0.082174 0.714945 0.061 Uiso 1 1 calc R U . . .
C21 C 0.9625(5) 0.5323(10) 0.6228(6) 0.052(2) Uani 1 1 d . . . . .
H21 H 0.971985 0.606407 0.602768 0.062 Uiso 1 1 calc R U . . .
C15 C 0.8516(8) 0.1202(17) 0.3908(7) 0.087(5) Uani 1 1 d . . . . .
H15 H 0.819587 0.097694 0.348549 0.105 Uiso 1 1 calc R U . . .
C16 C 0.9235(8) 0.1072(12) 0.3986(6) 0.064(3) Uani 1 1 d . . . . .
H16 H 0.941194 0.076134 0.361977 0.077 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.038(7) . ?
Au1 Cl1 2.2776(18) . ?
Au1 W1 2.7784(4) . ?
W1 C1 1.884(7) . ?
W1 C2 2.022(9) . ?
W1 C3 2.027(7) . ?
W1 N5 2.196(5) . ?
W1 N3 2.215(6) . ?
W1 N1 2.223(6) . ?
Se1 C4 1.842(7) . ?
Se1 C1 1.876(7) . ?
O2 C3 1.095(9) . ?
N5 C36 1.366(9) . ?
N5 N6 1.368(8) . ?
N1 C26 1.340(9) . ?
N1 N2 1.377(9) . ?
N3 C31 1.348(9) . ?
N3 N4 1.354(8) . ?
N2 C28 1.359(9) . ?
N2 B1 1.546(10) . ?
N6 C38 1.355(9) . ?
N6 B1 1.534(10) . ?
N4 C33 1.341(9) . ?
N4 B1 1.539(10) . ?
O1 C2 1.114(11) . ?
C38 C37 1.356(11) . ?
C38 C39 1.495(11) . ?
C37 C36 1.393(10) . ?
C37 H37 0.9300 . ?
C6 C5 1.452(10) . ?
C6 C13 1.550(10) . ?
C6 C19 1.552(10) . ?
C6 C7 1.561(11) . ?
C36 C35 1.473(11) . ?
C5 C4 1.214(11) . ?
C28 C27 1.367(12) . ?
C28 C29 1.482(12) . ?
C19 C24 1.357(12) . ?
C19 C20 1.407(13) . ?
C33 C32 1.370(11) . ?
C33 C34 1.505(11) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C32 C31 1.404(11) . ?
C32 H32 0.9300 . ?
C11 C10 1.390(15) . ?
C11 C12 1.394(13) . ?
C11 H11 0.9300 . ?
C31 C30 1.489(10) . ?
C27 C26 1.387(12) . ?
C27 H27 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C7 C8 1.385(12) . ?
C7 C12 1.392(11) . ?
C12 H12 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C25 C26 1.489(12) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C13 C18 1.362(13) . ?
C13 C14 1.386(13) . ?
C10 C9 1.377(14) . ?
C10 H10 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C24 C23 1.403(13) . ?
C24 H24 0.9300 . ?
B1 H1 0.9800 . ?
C22 C21 1.378(17) . ?
C22 C23 1.402(17) . ?
C22 H22 0.9300 . ?
C20 C21 1.395(12) . ?
C20 H20 0.9300 . ?
C17 C16 1.377(17) . ?
C17 C18 1.398(13) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C8 C9 1.401(12) . ?
C8 H8 0.9300 . ?
C14 C15 1.403(16) . ?
C14 H14 0.9300 . ?
C23 H23 0.9300 . ?
C9 H9 0.9300 . ?
C21 H21 0.9300 . ?
C15 C16 1.332(19) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Cl1 171.1(2) . . ?
C1 Au1 W1 42.7(2) . . ?
Cl1 Au1 W1 145.86(5) . . ?
C1 W1 C2 79.9(3) . . ?
C1 W1 C3 76.6(3) . . ?
C2 W1 C3 92.1(3) . . ?
C1 W1 N5 120.0(3) . . ?
C2 W1 N5 91.7(2) . . ?
C3 W1 N5 163.4(2) . . ?
C1 W1 N3 107.0(3) . . ?
C2 W1 N3 173.1(3) . . ?
C3 W1 N3 89.6(2) . . ?
N5 W1 N3 84.9(2) . . ?
C1 W1 N1 155.3(3) . . ?
C2 W1 N1 88.7(3) . . ?
C3 W1 N1 82.0(2) . . ?
N5 W1 N1 82.0(2) . . ?
N3 W1 N1 84.9(2) . . ?
C1 W1 Au1 47.2(2) . . ?
C2 W1 Au1 103.5(2) . . ?
C3 W1 Au1 115.8(2) . . ?
N5 W1 Au1 78.86(15) . . ?
N3 W1 Au1 81.75(15) . . ?
N1 W1 Au1 157.47(15) . . ?
C4 Se1 C1 102.1(3) . . ?
C36 N5 N6 107.5(5) . . ?
C36 N5 W1 133.0(5) . . ?
N6 N5 W1 119.3(4) . . ?
C26 N1 N2 107.3(6) . . ?
C26 N1 W1 136.3(5) . . ?
N2 N1 W1 116.3(4) . . ?
C31 N3 N4 107.4(6) . . ?
C31 N3 W1 132.3(5) . . ?
N4 N3 W1 119.7(4) . . ?
C28 N2 N1 108.8(6) . . ?
C28 N2 B1 128.9(6) . . ?
N1 N2 B1 122.3(6) . . ?
C38 N6 N5 109.2(6) . . ?
C38 N6 B1 130.3(6) . . ?
N5 N6 B1 120.1(5) . . ?
C33 N4 N3 110.6(6) . . ?
C33 N4 B1 129.3(6) . . ?
N3 N4 B1 119.6(6) . . ?
Se1 C1 W1 157.1(4) . . ?
Se1 C1 Au1 112.7(3) . . ?
W1 C1 Au1 90.1(3) . . ?
O2 C3 W1 178.1(7) . . ?
N6 C38 C37 107.9(7) . . ?
N6 C38 C39 122.2(8) . . ?
C37 C38 C39 129.9(7) . . ?
C38 C37 C36 108.1(6) . . ?
C38 C37 H37 126.0 . . ?
C36 C37 H37 126.0 . . ?
C5 C6 C13 109.7(6) . . ?
C5 C6 C19 109.7(6) . . ?
C13 C6 C19 108.5(6) . . ?
C5 C6 C7 107.8(6) . . ?
C13 C6 C7 110.9(6) . . ?
C19 C6 C7 110.2(6) . . ?
O1 C2 W1 177.8(7) . . ?
N5 C36 C37 107.3(6) . . ?
N5 C36 C35 124.8(7) . . ?
C37 C36 C35 128.0(7) . . ?
C4 C5 C6 175.1(8) . . ?
N2 C28 C27 107.9(7) . . ?
N2 C28 C29 122.8(8) . . ?
C27 C28 C29 129.4(8) . . ?
C24 C19 C20 119.0(8) . . ?
C24 C19 C6 124.2(8) . . ?
C20 C19 C6 116.7(7) . . ?
N4 C33 C32 107.3(7) . . ?
N4 C33 C34 122.8(7) . . ?
C32 C33 C34 129.8(7) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C32 C31 106.9(7) . . ?
C33 C32 H32 126.6 . . ?
C31 C32 H32 126.6 . . ?
C5 C4 Se1 171.2(7) . . ?
C10 C11 C12 120.0(8) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
N3 C31 C32 107.9(6) . . ?
N3 C31 C30 124.4(7) . . ?
C32 C31 C30 127.7(7) . . ?
C28 C27 C26 106.9(7) . . ?
C28 C27 H27 126.5 . . ?
C26 C27 H27 126.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C8 C7 C12 119.0(8) . . ?
C8 C7 C6 119.0(7) . . ?
C12 C7 C6 122.0(7) . . ?
C7 C12 C11 120.5(8) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C13 C14 118.2(8) . . ?
C18 C13 C6 122.8(7) . . ?
C14 C13 C6 118.9(8) . . ?
C9 C10 C11 119.7(8) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C19 C24 C23 121.7(9) . . ?
C19 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
N6 B1 N4 110.8(6) . . ?
N6 B1 N2 108.8(6) . . ?
N4 B1 N2 107.8(6) . . ?
N6 B1 H1 109.8 . . ?
N4 B1 H1 109.8 . . ?
N2 B1 H1 109.8 . . ?
N1 C26 C27 109.1(7) . . ?
N1 C26 C25 122.8(7) . . ?
C27 C26 C25 128.0(7) . . ?
C21 C22 C23 119.9(9) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C21 C20 C19 120.2(9) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C16 C17 C18 118.8(10) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C13 C18 C17 121.9(10) . . ?
C13 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C7 C8 C9 120.5(8) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C13 C14 C15 119.4(11) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C22 C23 C24 118.9(10) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C10 C9 C8 120.2(9) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C22 C21 C20 120.2(10) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C16 C15 C14 121.6(12) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 120.1(10) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?

_refine_diff_density_max         3.587
_refine_diff_density_min         -1.980
_refine_diff_density_rms         0.256

####################################################################### 
# 
# 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_3e
_database_code_depnum_ccdc_archive 'CCDC 1911594'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-04-23 deposited with the CCDC.	2019-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H31 Au B Cl N6 O2 Se W'
_chemical_formula_sum            'C24 H31 Au B Cl N6 O2 Se W'
_chemical_formula_weight         941.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 '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                   33.8009(6)
_cell_length_b                   8.10370(10)
_cell_length_c                   21.5412(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.1460(10)
_cell_angle_gamma                90
_cell_volume                     5891.51(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    11129
_cell_measurement_theta_min      4.9870
_cell_measurement_theta_max      73.5600

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_F_000             3536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    18.848
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.50291
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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 zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_reflns_number            16986
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.111
_diffrn_reflns_theta_max         73.864
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5887
_reflns_number_gt                5550
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-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)+(0.0347P)²+36.8762P] 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         5887
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0713
_refine_ls_wR_factor_gt          0.0699
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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 0.60518(2) 0.70010(3) 0.38691(2) 0.02952(7) Uani 1 1 d . . . . .
W1 W 0.63934(2) 0.88285(3) 0.48891(2) 0.02342(6) Uani 1 1 d . . . . .
Se1 Se 0.70065(2) 0.80093(9) 0.36110(3) 0.04651(16) Uani 1 1 d . . . . .
Cl1 Cl 0.55354(4) 0.56826(19) 0.33566(6) 0.0445(3) Uani 1 1 d . . . . .
O2 O 0.68807(15) 1.1736(6) 0.4383(2) 0.0545(11) Uani 1 1 d . . . . .
O1 O 0.71388(13) 0.6696(6) 0.5261(2) 0.0500(10) Uani 1 1 d . . . . .
N5 N 0.58475(11) 1.0333(5) 0.47904(17) 0.0258(8) Uani 1 1 d . . . . .
N1 N 0.64982(11) 1.0189(5) 0.57718(17) 0.0263(8) Uani 1 1 d . . . . .
N6 N 0.56269(11) 1.0573(5) 0.53021(17) 0.0250(7) Uani 1 1 d . . . . .
N2 N 0.61793(12) 1.0456(5) 0.61294(16) 0.0257(8) Uani 1 1 d . . . . .
N4 N 0.57837(12) 0.7930(5) 0.58732(18) 0.0285(8) Uani 1 1 d . . . . .
N3 N 0.60250(12) 0.7218(5) 0.54505(18) 0.0276(8) Uani 1 1 d . . . . .
C2 C 0.68834(15) 0.7442(8) 0.5141(2) 0.0369(12) Uani 1 1 d . . . . .
C13 C 0.57662(17) 0.5235(7) 0.6014(3) 0.0400(12) Uani 1 1 d . . . . .
H13 H 0.5704 0.4196 0.6164 0.048 Uiso 1 1 calc R U . . .
C3 C 0.67158(16) 1.0753(7) 0.4553(3) 0.0396(13) Uani 1 1 d . . . . .
C18 C 0.53571(16) 1.2097(7) 0.4542(2) 0.0366(11) Uani 1 1 d . . . . .
H18 H 0.5192 1.2822 0.4315 0.044 Uiso 1 1 calc R U . . .
C1 C 0.65743(15) 0.8044(6) 0.4121(2) 0.0318(10) Uani 1 1 d . . . . .
C5 C 0.68731(16) 0.5004(7) 0.2804(2) 0.0379(11) Uani 1 1 d . . . . .
C4 C 0.68984(17) 0.6195(8) 0.3133(2) 0.0391(12) Uani 1 1 d . . . . .
C8 C 0.67047(16) 1.1542(7) 0.6628(2) 0.0351(11) Uani 1 1 d . . . . .
H8 H 0.6868 1.2078 0.6926 0.042 Uiso 1 1 calc R U . . .
C19 C 0.53295(14) 1.1640(6) 0.5152(2) 0.0302(10) Uani 1 1 d . . . . .
C11 C 0.62437(19) 0.4387(7) 0.5178(3) 0.0438(13) Uani 1 1 d . . . . .
H11A H 0.6194 0.4583 0.4741 0.066 Uiso 1 1 calc R U . . .
H11B H 0.6163 0.3285 0.5275 0.066 Uiso 1 1 calc R U . . .
H11C H 0.6521 0.4516 0.5285 0.066 Uiso 1 1 calc R U . . .
C7 C 0.68191(15) 1.0841(7) 0.6075(2) 0.0318(10) Uani 1 1 d . . . . .
C9 C 0.63052(16) 1.1285(6) 0.6647(2) 0.0312(10) Uani 1 1 d . . . . .
C14 C 0.56311(15) 0.6727(7) 0.6222(2) 0.0350(11) Uani 1 1 d . . . . .
C12 C 0.60151(16) 0.5585(7) 0.5535(2) 0.0341(11) Uani 1 1 d . . . . .
C17 C 0.56830(16) 1.1250(7) 0.4332(2) 0.0339(11) Uani 1 1 d . . . . .
C16 C 0.5833(2) 1.1286(9) 0.3692(3) 0.0498(15) Uani 1 1 d . . . . .
H16A H 0.6114 1.1108 0.3715 0.075 Uiso 1 1 calc R U . . .
H16B H 0.5775 1.2341 0.3505 0.075 Uiso 1 1 calc R U . . .
H16C H 0.5705 1.0434 0.3444 0.075 Uiso 1 1 calc R U . . .
C10 C 0.60394(18) 1.1726(8) 0.7156(2) 0.0416(13) Uani 1 1 d . . . . .
H10A H 0.5812 1.2306 0.6984 0.062 Uiso 1 1 calc R U . . .
H10B H 0.6181 1.2417 0.7455 0.062 Uiso 1 1 calc R U . . .
H10C H 0.5956 1.0738 0.7357 0.062 Uiso 1 1 calc R U . . .
C20 C 0.50216(15) 1.2154(7) 0.5591(3) 0.0370(11) Uani 1 1 d . . . . .
H20A H 0.4875 1.1203 0.5712 0.056 Uiso 1 1 calc R U . . .
H20B H 0.4844 1.2935 0.5389 0.056 Uiso 1 1 calc R U . . .
H20C H 0.5149 1.2653 0.5954 0.056 Uiso 1 1 calc R U . . .
B1 B 0.57594(15) 0.9823(7) 0.5929(2) 0.0266(10) Uani 1 1 d . . . . .
H1 H 0.5573 1.0124 0.6242 0.032 Uiso 1 1 calc R U . . .
C21 C 0.68355(18) 0.3508(7) 0.2409(3) 0.0410(12) Uani 1 1 d . . . . .
C15 C 0.53761(17) 0.7079(9) 0.6758(3) 0.0450(14) Uani 1 1 d . . . . .
H15A H 0.5541 0.7381 0.7117 0.067 Uiso 1 1 calc R U . . .
H15B H 0.5226 0.6112 0.6850 0.067 Uiso 1 1 calc R U . . .
H15C H 0.5198 0.7970 0.6650 0.067 Uiso 1 1 calc R U . . .
C25 C 0.7171(3) 0.2308(10) 0.2589(4) 0.070(2) Uani 1 1 d . . . . .
H25A H 0.7421 0.2859 0.2564 0.105 Uiso 1 1 calc R U . . .
H25B H 0.7159 0.1385 0.2309 0.105 Uiso 1 1 calc R U . . .
H25C H 0.7143 0.1925 0.3006 0.105 Uiso 1 1 calc R U . . .
C6 C 0.72281(16) 1.0837(9) 0.5848(3) 0.0474(14) Uani 1 1 d . . . . .
H6A H 0.7263 0.9877 0.5596 0.071 Uiso 1 1 calc R U . . .
H6B H 0.7417 1.0820 0.6197 0.071 Uiso 1 1 calc R U . . .
H6C H 0.7267 1.1811 0.5605 0.071 Uiso 1 1 calc R U . . .
C22 C 0.6863(3) 0.3960(11) 0.1728(3) 0.069(2) Uani 1 1 d . . . . .
H22A H 0.6670 0.4791 0.1617 0.104 Uiso 1 1 calc R U . . .
H22B H 0.6814 0.2998 0.1476 0.104 Uiso 1 1 calc R U . . .
H22C H 0.7124 0.4375 0.1662 0.104 Uiso 1 1 calc R U . . .
C23 C 0.6433(3) 0.2810(14) 0.2486(6) 0.099(4) Uani 1 1 d . . . . .
H23A H 0.6428 0.2259 0.2880 0.148 Uiso 1 1 calc R U . . .
H23B H 0.6369 0.2037 0.2158 0.148 Uiso 1 1 calc R U . . .
H23C H 0.6241 0.3686 0.2469 0.148 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
Au1 C1 2.006(5) . ?
Au1 Cl1 2.2794(13) . ?
Au1 W1 2.8418(3) . ?
W1 C1 1.905(5) . ?
W1 C2 2.050(6) . ?
W1 C3 2.057(6) . ?
W1 N3 2.209(4) . ?
W1 N1 2.210(4) . ?
W1 N5 2.212(4) . ?
Se1 C4 1.820(6) . ?
Se1 C1 1.875(5) . ?
O2 C3 1.049(7) . ?
O1 C2 1.074(7) . ?
N5 C17 1.333(6) . ?
N5 N6 1.378(5) . ?
N1 C7 1.343(6) . ?
N1 N2 1.376(5) . ?
N6 C19 1.352(6) . ?
N6 B1 1.525(6) . ?
N2 C9 1.350(6) . ?
N2 B1 1.548(6) . ?
N4 C14 1.350(6) . ?
N4 N3 1.381(6) . ?
N4 B1 1.541(7) . ?
N3 C12 1.337(7) . ?
C13 C14 1.376(9) . ?
C13 C12 1.396(8) . ?
C13 H13 0.9300 . ?
C18 C19 1.374(7) . ?
C18 C17 1.394(8) . ?
C18 H18 0.9300 . ?
C5 C4 1.198(8) . ?
C5 C21 1.482(8) . ?
C8 C9 1.369(8) . ?
C8 C7 1.394(7) . ?
C8 H8 0.9300 . ?
C19 C20 1.503(7) . ?
C11 C12 1.483(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C7 C6 1.492(7) . ?
C9 C10 1.499(7) . ?
C14 C15 1.506(8) . ?
C17 C16 1.495(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
B1 H1 0.9800 . ?
C21 C23 1.492(10) . ?
C21 C22 1.520(9) . ?
C21 C25 1.527(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Cl1 165.47(15) . . ?
C1 Au1 W1 42.00(15) . . ?
Cl1 Au1 W1 152.45(4) . . ?
C1 W1 C2 75.8(2) . . ?
C1 W1 C3 75.3(2) . . ?
C2 W1 C3 94.2(2) . . ?
C1 W1 N3 119.74(18) . . ?
C2 W1 N3 90.15(18) . . ?
C3 W1 N3 164.97(17) . . ?
C1 W1 N1 150.49(18) . . ?
C2 W1 N1 87.51(19) . . ?
C3 W1 N1 82.01(18) . . ?
N3 W1 N1 83.81(14) . . ?
C1 W1 N5 113.97(18) . . ?
C2 W1 N5 170.11(17) . . ?
C3 W1 N5 90.20(19) . . ?
N3 W1 N5 83.44(15) . . ?
N1 W1 N5 84.32(14) . . ?
C1 W1 Au1 44.81(15) . . ?
C2 W1 Au1 101.97(16) . . ?
C3 W1 Au1 108.91(15) . . ?
N3 W1 Au1 84.15(10) . . ?
N1 W1 Au1 164.68(10) . . ?
N5 W1 Au1 84.92(10) . . ?
C4 Se1 C1 101.8(2) . . ?
C17 N5 N6 107.0(4) . . ?
C17 N5 W1 133.7(3) . . ?
N6 N5 W1 119.1(3) . . ?
C7 N1 N2 107.6(4) . . ?
C7 N1 W1 134.6(3) . . ?
N2 N1 W1 117.8(3) . . ?
C19 N6 N5 109.1(4) . . ?
C19 N6 B1 130.2(4) . . ?
N5 N6 B1 120.4(4) . . ?
C9 N2 N1 108.6(4) . . ?
C9 N2 B1 129.6(4) . . ?
N1 N2 B1 121.7(4) . . ?
C14 N4 N3 108.8(4) . . ?
C14 N4 B1 130.7(4) . . ?
N3 N4 B1 120.2(4) . . ?
C12 N3 N4 107.7(4) . . ?
C12 N3 W1 132.7(4) . . ?
N4 N3 W1 119.0(3) . . ?
O1 C2 W1 178.3(5) . . ?
C14 C13 C12 106.6(5) . . ?
C14 C13 H13 126.7 . . ?
C12 C13 H13 126.7 . . ?
O2 C3 W1 179.9(8) . . ?
C19 C18 C17 105.9(5) . . ?
C19 C18 H18 127.1 . . ?
C17 C18 H18 127.1 . . ?
Se1 C1 W1 144.2(3) . . ?
Se1 C1 Au1 122.5(3) . . ?
W1 C1 Au1 93.2(2) . . ?
C4 C5 C21 178.4(7) . . ?
C5 C4 Se1 172.3(5) . . ?
C9 C8 C7 106.5(4) . . ?
C9 C8 H8 126.8 . . ?
C7 C8 H8 126.8 . . ?
N6 C19 C18 108.2(4) . . ?
N6 C19 C20 123.9(5) . . ?
C18 C19 C20 127.8(5) . . ?
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 . . ?
N1 C7 C8 108.8(4) . . ?
N1 C7 C6 125.3(5) . . ?
C8 C7 C6 125.9(5) . . ?
N2 C9 C8 108.5(4) . . ?
N2 C9 C10 123.3(5) . . ?
C8 C9 C10 128.1(5) . . ?
N4 C14 C13 108.1(5) . . ?
N4 C14 C15 122.8(5) . . ?
C13 C14 C15 129.0(5) . . ?
N3 C12 C13 108.8(5) . . ?
N3 C12 C11 124.0(5) . . ?
C13 C12 C11 127.1(5) . . ?
N5 C17 C18 109.9(4) . . ?
N5 C17 C16 123.1(5) . . ?
C18 C17 C16 127.1(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 . . ?
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 . . ?
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 . . ?
N6 B1 N4 110.0(4) . . ?
N6 B1 N2 109.6(4) . . ?
N4 B1 N2 107.4(4) . . ?
N6 B1 H1 109.9 . . ?
N4 B1 H1 109.9 . . ?
N2 B1 H1 109.9 . . ?
C5 C21 C23 107.2(6) . . ?
C5 C21 C22 110.4(6) . . ?
C23 C21 C22 107.6(7) . . ?
C5 C21 C25 109.7(5) . . ?
C23 C21 C25 113.6(7) . . ?
C22 C21 C25 108.3(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 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
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 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_refine_diff_density_max         1.490
_refine_diff_density_min         -1.781
_refine_diff_density_rms         0.132


