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

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

data_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 1919338'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2019-05-28 deposited with the CCDC.	2019-07-23 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         'C18 H22 B N6 O2 Se W, C8 H20 N'
_chemical_formula_sum            'C26 H42 B N7 O2 Se W'
_chemical_formula_weight         758.28

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0340(9)
_cell_length_b                   10.0396(9)
_cell_length_c                   16.8180(9)
_cell_angle_alpha                94.430(6)
_cell_angle_beta                 93.666(6)
_cell_angle_gamma                113.172(9)
_cell_volume                     1544.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    3260
_cell_measurement_theta_min      4.7830
_cell_measurement_theta_max      69.4120

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.019
_exptl_absorpt_coefficient_mu    8.549
_shelx_estimated_absorpt_T_min   0.412
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73054
_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            8571
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.820
_diffrn_reflns_theta_max         71.960
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             5810
_reflns_number_gt                4585
_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 1.171.39.46 (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 2014/4 (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)+(0.0704P)²+3.6278P] 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         5810
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1599
_refine_ls_wR_factor_gt          0.1505
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.44198(5) 0.37471(5) 0.24568(3) 0.05315(15) Uani 1 1 d . . . . .
Se1 Se 0.28761(17) 0.11177(16) 0.38729(9) 0.0862(4) Uani 1 1 d . . . . .
N3 N 0.5480(9) 0.2648(8) 0.1654(5) 0.0556(18) Uani 1 1 d . . . . .
N5 N 0.6743(7) 0.5061(9) 0.2973(5) 0.0545(18) Uani 1 1 d . . . . .
N6 N 0.7872(8) 0.5522(8) 0.2504(5) 0.0548(17) Uani 1 1 d . . . . .
N1 N 0.5162(9) 0.5381(8) 0.1530(5) 0.0555(18) Uani 1 1 d . . . . .
N4 N 0.6827(9) 0.3416(9) 0.1407(4) 0.0564(18) Uani 1 1 d . . . . .
N2 N 0.6494(9) 0.5741(8) 0.1258(4) 0.0549(18) Uani 1 1 d . . . . .
N7 N 0.7725(10) 0.0860(10) 0.3522(5) 0.067(2) Uani 1 1 d . . . . .
O1 O 0.1234(9) 0.2000(12) 0.1692(6) 0.102(3) Uani 1 1 d . . . . .
O2 O 0.3049(11) 0.5479(11) 0.3527(6) 0.099(3) Uani 1 1 d . . . . .
C10 C 0.5083(12) 0.1259(10) 0.1352(6) 0.061(2) Uani 1 1 d . . . . .
C15 C 0.7319(12) 0.5628(12) 0.3729(6) 0.064(2) Uani 1 1 d . . . . .
C3 C 0.3611(12) 0.4894(12) 0.3134(7) 0.068(3) Uani 1 1 d . . . . .
C5 C 0.4499(12) 0.6095(11) 0.1125(6) 0.063(2) Uani 1 1 d . . . . .
C13 C 0.7284(13) 0.2495(12) 0.0967(6) 0.063(2) Uani 1 1 d . . . . .
C6 C 0.5378(15) 0.6874(12) 0.0598(7) 0.076(3) Uani 1 1 d . . . . .
H6 H 0.515521 0.743847 0.024161 0.091 Uiso 1 1 calc R U . . .
C11 C 0.6203(14) 0.1147(12) 0.0933(6) 0.071(3) Uani 1 1 d . . . . .
H11 H 0.620428 0.029402 0.067477 0.085 Uiso 1 1 calc R U . . .
C7 C 0.6641(14) 0.6680(12) 0.0685(6) 0.069(3) Uani 1 1 d . . . . .
C14 C 0.6432(14) 0.5392(14) 0.4417(6) 0.078(3) Uani 1 1 d . . . . .
H14A H 0.566414 0.572050 0.431761 0.117 Uiso 1 1 calc R U . . .
H14B H 0.703864 0.593101 0.489508 0.117 Uiso 1 1 calc R U . . .
H14C H 0.601799 0.437278 0.448286 0.117 Uiso 1 1 calc R U . . .
C17 C 0.9123(12) 0.6352(13) 0.2962(7) 0.069(3) Uani 1 1 d . . . . .
C16 C 0.8799(13) 0.6425(14) 0.3739(7) 0.076(3) Uani 1 1 d . . . . .
H16 H 0.945071 0.691678 0.418651 0.091 Uiso 1 1 calc R U . . .
C1 C 0.3766(11) 0.2383(11) 0.3194(6) 0.064(2) Uani 1 1 d . . . . .
C2 C 0.2422(13) 0.2654(14) 0.1944(7) 0.074(3) Uani 1 1 d . . . . .
B1 B 0.7556(13) 0.5128(13) 0.1588(7) 0.058(3) Uani 1 1 d . . . . .
H1 H 0.846467 0.551733 0.133474 0.070 Uiso 1 1 calc R U . . .
C9 C 0.3655(16) 0.0108(13) 0.1472(8) 0.090(4) Uani 1 1 d . . . . .
H9A H 0.351805 0.014361 0.203194 0.135 Uiso 1 1 calc R U . . .
H9B H 0.363201 -0.082935 0.128610 0.135 Uiso 1 1 calc R U . . .
H9C H 0.288958 0.026617 0.117595 0.135 Uiso 1 1 calc R U . . .
C4 C 0.3025(14) 0.5979(14) 0.1285(9) 0.089(4) Uani 1 1 d . . . . .
H4A H 0.231608 0.503240 0.106980 0.134 Uiso 1 1 calc R U . . .
H4B H 0.281760 0.671444 0.103637 0.134 Uiso 1 1 calc R U . . .
H4C H 0.298517 0.611371 0.185324 0.134 Uiso 1 1 calc R U . . .
C12 C 0.8724(14) 0.2993(16) 0.0643(7) 0.085(4) Uani 1 1 d . . . . .
H12A H 0.889371 0.386790 0.039598 0.127 Uiso 1 1 calc R U . . .
H12B H 0.873265 0.224776 0.025226 0.127 Uiso 1 1 calc R U . . .
H12C H 0.947624 0.318397 0.107210 0.127 Uiso 1 1 calc R U . . .
C25 C 0.6133(16) 0.0132(17) 0.3239(10) 0.101(4) Uani 1 1 d . . . . .
H25A H 0.566559 0.075779 0.343264 0.121 Uiso 1 1 calc R U . . .
H25B H 0.602509 0.005621 0.265746 0.121 Uiso 1 1 calc R U . . .
C18 C 1.0556(13) 0.7051(18) 0.2625(9) 0.099(4) Uani 1 1 d . . . . .
H18A H 1.095247 0.633681 0.251372 0.149 Uiso 1 1 calc R U . . .
H18B H 1.122046 0.782495 0.300746 0.149 Uiso 1 1 calc R U . . .
H18C H 1.041127 0.744028 0.213868 0.149 Uiso 1 1 calc R U . . .
C21 C 0.8312(17) 0.2253(15) 0.3126(9) 0.099(4) Uani 1 1 d . . . . .
H21A H 0.774010 0.281403 0.324960 0.119 Uiso 1 1 calc R U . . .
H21B H 0.818167 0.200221 0.254919 0.119 Uiso 1 1 calc R U . . .
C8 C 0.7973(17) 0.7308(15) 0.0288(8) 0.102(5) Uani 1 1 d . . . . .
H8A H 0.874456 0.713986 0.057036 0.153 Uiso 1 1 calc R U . . .
H8B H 0.824396 0.833737 0.028721 0.153 Uiso 1 1 calc R U . . .
H8C H 0.780379 0.685684 -0.025468 0.153 Uiso 1 1 calc R U . . .
C19 C 0.8512(18) -0.0105(16) 0.3265(10) 0.103(5) Uani 1 1 d . . . . .
H19A H 0.817285 -0.096934 0.354434 0.124 Uiso 1 1 calc R U . . .
H19B H 0.954829 0.041948 0.342325 0.124 Uiso 1 1 calc R U . . .
C23 C 0.7993(19) 0.1152(18) 0.4418(8) 0.109(5) Uani 1 1 d . . . . .
H23A H 0.903641 0.156441 0.456927 0.131 Uiso 1 1 calc R U . . .
H23B H 0.758294 0.022910 0.464130 0.131 Uiso 1 1 calc R U . . .
C24 C 0.737(2) 0.217(2) 0.4794(9) 0.122(6) Uani 1 1 d . . . . .
H24A H 0.678672 0.238151 0.438886 0.183 Uiso 1 1 calc R U . . .
H24B H 0.814717 0.305254 0.503058 0.183 Uiso 1 1 calc R U . . .
H24C H 0.677046 0.170541 0.519967 0.183 Uiso 1 1 calc R U . . .
C22 C 0.9915(18) 0.3210(19) 0.3379(13) 0.133(7) Uani 1 1 d . . . . .
H22A H 1.028645 0.389004 0.299512 0.199 Uiso 1 1 calc R U . . .
H22B H 1.045722 0.260806 0.340539 0.199 Uiso 1 1 calc R U . . .
H22C H 1.001180 0.373244 0.389696 0.199 Uiso 1 1 calc R U . . .
C20 C 0.827(2) -0.0584(17) 0.2337(10) 0.120(6) Uani 1 1 d . . . . .
H20A H 0.854902 0.026502 0.205457 0.180 Uiso 1 1 calc R U . . .
H20B H 0.725770 -0.119086 0.218413 0.180 Uiso 1 1 calc R U . . .
H20C H 0.884901 -0.111876 0.220437 0.180 Uiso 1 1 calc R U . . .
C26 C 0.534(2) -0.1347(19) 0.3488(15) 0.156(9) Uani 1 1 d . . . . .
H26A H 0.437645 -0.177606 0.321056 0.234 Uiso 1 1 calc R U . . .
H26B H 0.527785 -0.126718 0.405537 0.234 Uiso 1 1 calc R U . . .
H26C H 0.585592 -0.194902 0.335759 0.234 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C1 1.872(11) . ?
W1 C2 1.967(12) . ?
W1 C3 1.983(11) . ?
W1 N3 2.247(7) . ?
W1 N5 2.252(7) . ?
W1 N1 2.293(7) . ?
Se1 C1 1.781(11) . ?
N3 C10 1.337(12) . ?
N3 N4 1.376(12) . ?
N5 C15 1.345(12) . ?
N5 N6 1.370(11) . ?
N6 C17 1.349(13) . ?
N6 B1 1.541(13) . ?
N1 C5 1.346(12) . ?
N1 N2 1.360(11) . ?
N4 C13 1.372(12) . ?
N4 B1 1.576(14) . ?
N2 C7 1.375(13) . ?
N2 B1 1.522(14) . ?
N7 C25 1.498(16) . ?
N7 C23 1.499(15) . ?
N7 C21 1.515(15) . ?
N7 C19 1.527(17) . ?
O1 C2 1.144(14) . ?
O2 C3 1.161(14) . ?
C10 C11 1.401(16) . ?
C10 C9 1.483(16) . ?
C15 C16 1.380(16) . ?
C15 C14 1.481(15) . ?
C5 C6 1.357(17) . ?
C5 C4 1.481(17) . ?
C13 C11 1.355(16) . ?
C13 C12 1.486(16) . ?
C6 C7 1.356(17) . ?
C6 H6 0.9300 . ?
C11 H11 0.9300 . ?
C7 C8 1.465(17) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C17 C16 1.369(16) . ?
C17 C18 1.501(17) . ?
C16 H16 0.9300 . ?
B1 H1 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C25 C26 1.49(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 C22 1.52(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C19 C20 1.57(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C23 C24 1.51(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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 W1 C2 81.8(5) . . ?
C1 W1 C3 84.6(5) . . ?
C2 W1 C3 86.9(5) . . ?
C1 W1 N3 100.3(4) . . ?
C2 W1 N3 96.1(4) . . ?
C3 W1 N3 174.6(4) . . ?
C1 W1 N5 101.6(4) . . ?
C2 W1 N5 176.5(4) . . ?
C3 W1 N5 94.3(4) . . ?
N3 W1 N5 82.4(3) . . ?
C1 W1 N1 178.4(4) . . ?
C2 W1 N1 96.6(4) . . ?
C3 W1 N1 95.6(4) . . ?
N3 W1 N1 79.6(3) . . ?
N5 W1 N1 80.0(3) . . ?
C10 N3 N4 106.5(8) . . ?
C10 N3 W1 132.3(7) . . ?
N4 N3 W1 121.2(6) . . ?
C15 N5 N6 106.3(7) . . ?
C15 N5 W1 131.0(7) . . ?
N6 N5 W1 122.5(6) . . ?
C17 N6 N5 109.9(8) . . ?
C17 N6 B1 130.6(9) . . ?
N5 N6 B1 119.3(7) . . ?
C5 N1 N2 106.4(8) . . ?
C5 N1 W1 132.9(7) . . ?
N2 N1 W1 120.6(5) . . ?
C13 N4 N3 110.4(8) . . ?
C13 N4 B1 129.5(9) . . ?
N3 N4 B1 119.9(7) . . ?
N1 N2 C7 109.0(8) . . ?
N1 N2 B1 121.0(7) . . ?
C7 N2 B1 130.0(9) . . ?
C25 N7 C23 112.1(12) . . ?
C25 N7 C21 106.2(10) . . ?
C23 N7 C21 111.9(11) . . ?
C25 N7 C19 110.7(10) . . ?
C23 N7 C19 106.7(10) . . ?
C21 N7 C19 109.3(10) . . ?
N3 C10 C11 108.8(10) . . ?
N3 C10 C9 121.9(10) . . ?
C11 C10 C9 129.3(10) . . ?
N5 C15 C16 109.4(9) . . ?
N5 C15 C14 122.7(10) . . ?
C16 C15 C14 127.9(10) . . ?
O2 C3 W1 175.2(11) . . ?
N1 C5 C6 110.0(10) . . ?
N1 C5 C4 121.1(10) . . ?
C6 C5 C4 128.9(10) . . ?
C11 C13 N4 106.1(10) . . ?
C11 C13 C12 130.8(10) . . ?
N4 C13 C12 123.1(10) . . ?
C7 C6 C5 107.5(9) . . ?
C7 C6 H6 126.2 . . ?
C5 C6 H6 126.2 . . ?
C13 C11 C10 108.2(9) . . ?
C13 C11 H11 125.9 . . ?
C10 C11 H11 125.9 . . ?
C6 C7 N2 107.0(10) . . ?
C6 C7 C8 130.4(12) . . ?
N2 C7 C8 122.7(12) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C17 C16 107.4(10) . . ?
N6 C17 C18 123.1(10) . . ?
C16 C17 C18 129.5(11) . . ?
C17 C16 C15 106.9(10) . . ?
C17 C16 H16 126.6 . . ?
C15 C16 H16 126.6 . . ?
Se1 C1 W1 170.9(7) . . ?
O1 C2 W1 175.8(10) . . ?
N2 B1 N6 109.9(8) . . ?
N2 B1 N4 108.5(8) . . ?
N6 B1 N4 108.2(8) . . ?
N2 B1 H1 110.1 . . ?
N6 B1 H1 110.1 . . ?
N4 B1 H1 110.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C26 C25 N7 116.1(14) . . ?
C26 C25 H25A 108.3 . . ?
N7 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
N7 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N7 C21 C22 114.4(12) . . ?
N7 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
N7 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N7 C19 C20 113.2(12) . . ?
N7 C19 H19A 108.9 . . ?
C20 C19 H19A 108.9 . . ?
N7 C19 H19B 108.9 . . ?
C20 C19 H19B 108.9 . . ?
H19A C19 H19B 107.8 . . ?
N7 C23 C24 115.1(12) . . ?
N7 C23 H23A 108.5 . . ?
C24 C23 H23A 108.5 . . ?
N7 C23 H23B 108.5 . . ?
C24 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
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 . . ?
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 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_refine_diff_density_max         1.390
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.130

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

data_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 1919339'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2019-07-22 deposited with the CCDC.	2019-07-23 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         'C36 H37 B Cu N6 O2 P Se W'
_chemical_formula_sum            'C36 H37 B Cu N6 O2 P Se W'
_chemical_formula_weight         953.84

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'
Cu Cu -1.9646 0.5888 '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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   9.5204(2)
_cell_length_b                   20.3906(3)
_cell_length_c                   10.6522(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.409(2)
_cell_angle_gamma                90
_cell_volume                     1867.85(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    6632
_cell_measurement_theta_min      4.5710
_cell_measurement_theta_max      72.8400

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.046
_exptl_absorpt_coefficient_mu    8.148
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_process_details   
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(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            10804
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.337
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_full        66.599
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 0.935
_reflns_number_total             6190
_reflns_number_gt                5790
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.819
_reflns_Friedel_fraction_max     0.869
_reflns_Friedel_fraction_full    0.869

_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)+(0.0474P)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_abs_structure_details 
;
 Flack x determined using 2447 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.034(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6190
_refine_ls_number_parameters     448
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0731
_refine_ls_wR_factor_gt          0.0720
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.57060(3) 0.04442(2) 0.90370(3) 0.01705(9) Uani 1 1 d . . . . .
Se1 Se 0.81635(12) 0.17552(5) 0.86455(13) 0.0369(2) Uani 1 1 d . . . . .
Cu1 Cu 0.54898(14) 0.13260(6) 0.70368(13) 0.0232(3) Uani 1 1 d . . . . .
C1 C 0.6983(14) 0.1123(6) 0.8883(13) 0.029(2) Uani 1 1 d . . . . .
P1 P 0.3910(3) 0.17383(11) 0.5001(2) 0.0231(4) Uani 1 1 d . . . . .
N5 N 0.7194(8) 0.0315(3) 1.1306(7) 0.0242(18) Uani 1 1 d . . . . .
N1 N 0.4514(10) -0.0423(4) 0.9495(9) 0.0203(17) Uani 1 1 d . . . . .
N4 N 0.7659(8) -0.0874(3) 0.9748(7) 0.0213(14) Uani 1 1 d . . . . .
N2 N 0.5383(8) -0.0937(3) 1.0309(7) 0.0215(14) Uani 1 1 d . . . . .
C25 C 0.2156(10) 0.2058(4) 0.5058(9) 0.0231(17) Uani 1 1 d . . . . .
N6 N 0.7719(9) -0.0289(4) 1.1845(8) 0.0272(16) Uani 1 1 d . . . . .
C26 C 0.1742(11) 0.1832(5) 0.6085(10) 0.033(2) Uani 1 1 d . . . . .
H26 H 0.2363 0.1525 0.6728 0.039 Uiso 1 1 calc R U . . .
C30 C 0.1201(11) 0.2509(4) 0.4086(10) 0.0311(19) Uani 1 1 d . . . . .
H30 H 0.1466 0.2661 0.3393 0.037 Uiso 1 1 calc R U . . .
C19 C 0.4646(11) 0.2429(4) 0.4373(10) 0.0287(19) Uani 1 1 d . . . . .
N3 N 0.7151(11) -0.0368(4) 0.8810(10) 0.0218(18) Uani 1 1 d . . . . .
C20 C 0.5337(11) 0.2954(6) 0.5251(11) 0.036(3) Uani 1 1 d . . . . .
H20 H 0.5441 0.2941 0.6160 0.044 Uiso 1 1 calc R U . . .
C21 C 0.5869(13) 0.3492(5) 0.4809(14) 0.045(3) Uani 1 1 d . . . . .
H21 H 0.6310 0.3841 0.5411 0.054 Uiso 1 1 calc R U . . .
C27 C 0.0392(12) 0.2068(5) 0.6157(11) 0.038(2) Uani 1 1 d . . . . .
H27 H 0.0122 0.1921 0.6851 0.045 Uiso 1 1 calc R U . . .
O1 O 0.3154(8) 0.0203(3) 0.6005(7) 0.0345(15) Uani 1 1 d . . . . .
C2 C 0.4139(9) 0.0358(5) 0.7056(9) 0.026(2) Uani 1 1 d . . . . .
C16 C 0.8637(10) 0.0417(8) 1.3560(8) 0.0382(18) Uani 1 1 d . . . . .
H16 H 0.9153 0.0604 1.4437 0.046 Uiso 1 1 calc R U . . .
C7 C 0.4443(12) -0.1402(4) 1.0390(10) 0.031(2) Uani 1 1 d . . . . .
C15 C 0.7740(11) 0.0738(5) 1.2339(10) 0.0305(19) Uani 1 1 d . . . . .
C10 C 0.7639(9) -0.0493(4) 0.7825(9) 0.0228(16) Uani 1 1 d . . . . .
C6 C 0.2923(12) -0.1206(5) 0.9630(10) 0.034(2) Uani 1 1 d . . . . .
H6 H 0.2031 -0.1438 0.9505 0.041 Uiso 1 1 calc R U . . .
C14 C 0.7389(13) 0.1458(5) 1.2143(12) 0.040(2) Uani 1 1 d . . . . .
H14A H 0.7935 0.1649 1.1657 0.060 Uiso 1 1 calc R U . . .
H14B H 0.7716 0.1664 1.3034 0.060 Uiso 1 1 calc R U . . .
H14C H 0.6291 0.1520 1.1612 0.060 Uiso 1 1 calc R U . . .
C12 C 0.8447(10) -0.1309(4) 0.9347(10) 0.0262(18) Uani 1 1 d . . . . .
C5 C 0.2989(12) -0.0588(5) 0.9084(10) 0.027(2) Uani 1 1 d . . . . .
C11 C 0.8461(10) -0.1088(4) 0.8133(10) 0.0273(18) Uani 1 1 d . . . . .
H11 H 0.8920 -0.1290 0.7621 0.033 Uiso 1 1 calc R U . . .
C4 C 0.1711(12) -0.0141(5) 0.8259(10) 0.038(2) Uani 1 1 d . . . . .
H4A H 0.2067 0.0305 0.8449 0.057 Uiso 1 1 calc R U . . .
H4B H 0.0859 -0.0204 0.8503 0.057 Uiso 1 1 calc R U . . .
H4C H 0.1373 -0.0231 0.7288 0.057 Uiso 1 1 calc R U . . .
C17 C 0.8616(13) -0.0230(5) 1.3224(10) 0.039(2) Uani 1 1 d . . . . .
C9 C 0.7308(12) -0.0064(5) 0.6593(10) 0.034(2) Uani 1 1 d . . . . .
H9A H 0.6205 -0.0033 0.6048 0.052 Uiso 1 1 calc R U . . .
H9B H 0.7779 -0.0249 0.6037 0.052 Uiso 1 1 calc R U . . .
H9C H 0.7729 0.0365 0.6901 0.052 Uiso 1 1 calc R U . . .
C13 C 0.9149(13) -0.1919(5) 1.0127(13) 0.045(3) Uani 1 1 d . . . . .
H13A H 0.9910 -0.1808 1.1043 0.067 Uiso 1 1 calc R U . . .
H13B H 0.9639 -0.2159 0.9648 0.067 Uiso 1 1 calc R U . . .
H13C H 0.8351 -0.2185 1.0194 0.067 Uiso 1 1 calc R U . . .
C8 C 0.5030(15) -0.2030(5) 1.1183(12) 0.044(3) Uani 1 1 d . . . . .
H8A H 0.5562 -0.2281 1.0757 0.066 Uiso 1 1 calc R U . . .
H8B H 0.4168 -0.2279 1.1171 0.066 Uiso 1 1 calc R U . . .
H8C H 0.5734 -0.1931 1.2126 0.066 Uiso 1 1 calc R U . . .
C18 C 0.9440(17) -0.0802(6) 1.4143(12) 0.059(3) Uani 1 1 d . . . . .
H18A H 0.8699 -0.1069 1.4299 0.089 Uiso 1 1 calc R U . . .
H18B H 1.0206 -0.0642 1.5017 0.089 Uiso 1 1 calc R U . . .
H18C H 0.9941 -0.1060 1.3699 0.089 Uiso 1 1 calc R U . . .
O2 O 0.3550(9) 0.1469(4) 0.9583(8) 0.0361(18) Uani 1 1 d . . . . .
C31 C 0.3287(12) 0.1129(4) 0.3647(10) 0.0291(19) Uani 1 1 d . . . . .
C32 C 0.1720(13) 0.0994(5) 0.2814(11) 0.038(2) Uani 1 1 d . . . . .
H32 H 0.0958 0.1257 0.2880 0.046 Uiso 1 1 calc R U . . .
C36 C 0.4405(14) 0.0741(6) 0.3483(11) 0.043(2) Uani 1 1 d . . . . .
H36 H 0.5453 0.0832 0.4012 0.052 Uiso 1 1 calc R U . . .
C24 C 0.4526(12) 0.2449(5) 0.3018(11) 0.036(2) Uani 1 1 d . . . . .
H24 H 0.4064 0.2105 0.2404 0.043 Uiso 1 1 calc R U . . .
C23 C 0.5112(13) 0.2993(5) 0.2602(12) 0.043(3) Uani 1 1 d . . . . .
H23 H 0.5070 0.3004 0.1714 0.051 Uiso 1 1 calc R U . . .
C3 C 0.4364(13) 0.1095(5) 0.9406(11) 0.026(2) Uani 1 1 d . . . . .
C28 C -0.0529(11) 0.2518(5) 0.5192(11) 0.036(2) Uani 1 1 d . . . . .
H28 H -0.1417 0.2678 0.5244 0.043 Uiso 1 1 calc R U . . .
C29 C -0.0150(11) 0.2735(5) 0.4147(11) 0.035(2) Uani 1 1 d . . . . .
H29 H -0.0795 0.3031 0.3486 0.043 Uiso 1 1 calc R U . . .
B1 B 0.7179(12) -0.0905(5) 1.0942(10) 0.026(2) Uani 1 1 d . . . . .
H1 H 0.7625 -0.1296 1.1508 0.032 Uiso 1 1 calc R U . . .
C35 C 0.3993(17) 0.0231(6) 0.2561(14) 0.052(3) Uani 1 1 d . . . . .
H35 H 0.4752 -0.0020 0.2457 0.062 Uiso 1 1 calc R U . . .
C22 C 0.5751(12) 0.3513(5) 0.3487(13) 0.045(3) Uani 1 1 d . . . . .
H22 H 0.6103 0.3879 0.3185 0.054 Uiso 1 1 calc R U . . .
C33 C 0.1286(13) 0.0471(9) 0.1890(11) 0.052(3) Uani 1 1 d . . . . .
H33 H 0.0241 0.0378 0.1351 0.062 Uiso 1 1 calc R U . . .
C34 C 0.2431(18) 0.0092(6) 0.1783(13) 0.055(3) Uani 1 1 d . . . . .
H34 H 0.2149 -0.0263 0.1178 0.066 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C1 1.895(14) . ?
W1 C3 1.995(11) . ?
W1 C2 2.002(9) . ?
W1 N3 2.231(9) . ?
W1 N5 2.232(6) . ?
W1 N1 2.265(8) . ?
W1 Cu1 2.7273(12) . ?
Se1 C1 1.798(14) . ?
Se1 Cu1 2.5375(16) . ?
Cu1 C1 1.913(12) . ?
Cu1 P1 2.207(2) . ?
Cu1 C2 2.361(10) . ?
P1 C31 1.801(10) . ?
P1 C25 1.817(9) . ?
P1 C19 1.823(9) . ?
N5 C15 1.316(12) . ?
N5 N6 1.360(10) . ?
N1 C5 1.366(13) . ?
N1 N2 1.384(11) . ?
N4 C12 1.344(11) . ?
N4 N3 1.372(11) . ?
N4 B1 1.526(12) . ?
N2 C7 1.332(11) . ?
N2 B1 1.547(12) . ?
C25 C26 1.391(12) . ?
C25 C30 1.392(13) . ?
N6 C17 1.351(12) . ?
N6 B1 1.531(13) . ?
C26 C27 1.405(13) . ?
C30 C29 1.394(14) . ?
C19 C20 1.387(15) . ?
C19 C24 1.399(13) . ?
N3 C10 1.342(12) . ?
C20 C21 1.373(16) . ?
C21 C22 1.365(17) . ?
C27 C28 1.376(15) . ?
O1 C2 1.154(11) . ?
C16 C17 1.367(19) . ?
C16 C15 1.377(14) . ?
C7 C6 1.381(15) . ?
C7 C8 1.504(13) . ?
C15 C14 1.500(13) . ?
C10 C11 1.403(12) . ?
C10 C9 1.494(12) . ?
C6 C5 1.401(14) . ?
C12 C11 1.376(13) . ?
C12 C13 1.486(12) . ?
C5 C4 1.471(15) . ?
C17 C18 1.509(14) . ?
O2 C3 1.159(13) . ?
C31 C36 1.396(13) . ?
C31 C32 1.397(15) . ?
C32 C33 1.387(17) . ?
C36 C35 1.368(17) . ?
C24 C23 1.397(14) . ?
C23 C22 1.376(18) . ?
C28 C29 1.382(15) . ?
C35 C34 1.39(2) . ?
C33 C34 1.380(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 W1 C3 91.1(5) . . ?
C1 W1 C2 100.9(5) . . ?
C3 W1 C2 90.9(4) . . ?
C1 W1 N3 94.8(3) . . ?
C3 W1 N3 172.7(4) . . ?
C2 W1 N3 92.1(4) . . ?
C1 W1 N5 92.7(4) . . ?
C3 W1 N5 91.6(4) . . ?
C2 W1 N5 166.1(3) . . ?
N3 W1 N5 84.0(3) . . ?
C1 W1 N1 171.2(5) . . ?
C3 W1 N1 93.1(3) . . ?
C2 W1 N1 86.7(3) . . ?
N3 W1 N1 80.4(3) . . ?
N5 W1 N1 79.5(3) . . ?
C1 W1 Cu1 44.5(4) . . ?
C3 W1 Cu1 82.8(3) . . ?
C2 W1 Cu1 57.5(3) . . ?
N3 W1 Cu1 104.3(2) . . ?
N5 W1 Cu1 136.39(18) . . ?
N1 W1 Cu1 143.7(2) . . ?
C1 Se1 Cu1 48.8(4) . . ?
C1 Cu1 P1 170.0(4) . . ?
C1 Cu1 C2 88.7(5) . . ?
P1 Cu1 C2 100.5(2) . . ?
C1 Cu1 Se1 45.0(4) . . ?
P1 Cu1 Se1 126.52(8) . . ?
C2 Cu1 Se1 132.5(2) . . ?
C1 Cu1 W1 44.0(4) . . ?
P1 Cu1 W1 144.08(8) . . ?
C2 Cu1 W1 45.6(2) . . ?
Se1 Cu1 W1 88.98(5) . . ?
Se1 C1 W1 177.0(7) . . ?
Se1 C1 Cu1 86.2(6) . . ?
W1 C1 Cu1 91.5(5) . . ?
C31 P1 C25 106.4(4) . . ?
C31 P1 C19 106.6(4) . . ?
C25 P1 C19 103.8(4) . . ?
C31 P1 Cu1 112.1(3) . . ?
C25 P1 Cu1 110.6(3) . . ?
C19 P1 Cu1 116.6(3) . . ?
C15 N5 N6 107.4(7) . . ?
C15 N5 W1 131.8(6) . . ?
N6 N5 W1 120.8(5) . . ?
C5 N1 N2 106.4(7) . . ?
C5 N1 W1 133.2(7) . . ?
N2 N1 W1 120.3(5) . . ?
C12 N4 N3 109.7(7) . . ?
C12 N4 B1 130.1(7) . . ?
N3 N4 B1 120.0(7) . . ?
C7 N2 N1 110.0(7) . . ?
C7 N2 B1 130.5(7) . . ?
N1 N2 B1 119.6(6) . . ?
C26 C25 C30 119.2(8) . . ?
C26 C25 P1 118.9(7) . . ?
C30 C25 P1 121.9(7) . . ?
C17 N6 N5 109.0(8) . . ?
C17 N6 B1 129.9(8) . . ?
N5 N6 B1 121.0(7) . . ?
C25 C26 C27 120.3(9) . . ?
C25 C30 C29 120.4(9) . . ?
C20 C19 C24 118.6(9) . . ?
C20 C19 P1 119.6(8) . . ?
C24 C19 P1 121.8(8) . . ?
C10 N3 N4 107.1(8) . . ?
C10 N3 W1 131.5(7) . . ?
N4 N3 W1 121.4(6) . . ?
C21 C20 C19 121.5(11) . . ?
C22 C21 C20 120.1(11) . . ?
C28 C27 C26 119.5(9) . . ?
O1 C2 W1 167.0(8) . . ?
O1 C2 Cu1 116.1(6) . . ?
W1 C2 Cu1 76.9(3) . . ?
C17 C16 C15 106.1(9) . . ?
N2 C7 C6 108.7(8) . . ?
N2 C7 C8 123.1(10) . . ?
C6 C7 C8 128.3(9) . . ?
N5 C15 C16 109.9(10) . . ?
N5 C15 C14 122.7(9) . . ?
C16 C15 C14 127.4(10) . . ?
N3 C10 C11 109.1(8) . . ?
N3 C10 C9 124.2(8) . . ?
C11 C10 C9 126.7(8) . . ?
C7 C6 C5 106.4(8) . . ?
N4 C12 C11 108.2(7) . . ?
N4 C12 C13 123.7(9) . . ?
C11 C12 C13 128.1(9) . . ?
N1 C5 C6 108.6(9) . . ?
N1 C5 C4 122.2(9) . . ?
C6 C5 C4 129.2(9) . . ?
C12 C11 C10 105.9(8) . . ?
N6 C17 C16 107.6(8) . . ?
N6 C17 C18 123.2(10) . . ?
C16 C17 C18 129.2(10) . . ?
C36 C31 C32 118.2(9) . . ?
C36 C31 P1 119.0(8) . . ?
C32 C31 P1 122.7(7) . . ?
C33 C32 C31 121.0(10) . . ?
C35 C36 C31 121.5(11) . . ?
C23 C24 C19 118.9(10) . . ?
C22 C23 C24 121.0(10) . . ?
O2 C3 W1 178.0(10) . . ?
C27 C28 C29 120.8(9) . . ?
C28 C29 C30 119.8(9) . . ?
N4 B1 N6 110.5(7) . . ?
N4 B1 N2 108.0(7) . . ?
N6 B1 N2 108.6(7) . . ?
C36 C35 C34 119.2(10) . . ?
C21 C22 C23 119.9(9) . . ?
C34 C33 C32 118.9(11) . . ?
C33 C34 C35 121.3(11) . . ?

_refine_diff_density_max         0.723
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.088

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

data_Compound_7
_database_code_depnum_ccdc_archive 'CCDC 1919342'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2019-05-28 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_Compound_7          
;
PROBLEM: Check Calcd Resid. Dens.  1.39A   From B1              4.12 eA-3  
RESPONSE: This spurious density was located chemically non-sensibly
in the Tp* ligand and is most likely a result of a small 
contaminant in the crystal or an artefact of data collection.
;
# 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         'C36 H37 Au B N6 O2 P Se W, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C36.50 H38 Au B Cl N6 O2 P Se W'
_chemical_formula_weight         1129.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.86360(10)
_cell_length_b                   24.9374(2)
_cell_length_c                   31.5709(3)
_cell_angle_alpha                90
_cell_angle_beta                 89.5550(10)
_cell_angle_gamma                90
_cell_volume                     7765.34(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    19159
_cell_measurement_theta_min      3.5240
_cell_measurement_theta_max      70.7440

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_F_000             4312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.063
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    14.816
_shelx_estimated_absorpt_T_min   0.455
_shelx_estimated_absorpt_T_max   0.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88429
_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            41511
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.545
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_full        66.596
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13695
_reflns_number_gt                12198
_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)+(0.0342P)²+31.4087P] 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         13695
_refine_ls_number_parameters     929
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0811
_refine_ls_wR_factor_gt          0.0783
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.059
_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
Au2 Au 0.64771(2) 0.39736(2) 0.83801(2) 0.02495(6) Uani 1 1 d . . . . .
Au1 Au 0.48992(2) 0.21905(2) 0.45759(2) 0.02533(6) Uani 1 1 d . . . . .
W2 W 0.39733(2) 0.53135(2) 0.76109(2) 0.02271(6) Uani 1 1 d . . . . .
W1 W 0.27112(3) 0.36259(2) 0.53538(2) 0.02350(7) Uani 1 1 d . . . . .
Se2 Se 0.61749(6) 0.49217(2) 0.84901(2) 0.02930(14) Uani 1 1 d . . . . .
Se1 Se 0.50118(7) 0.31509(3) 0.45107(2) 0.03202(15) Uani 1 1 d . . . . .
P1 P 0.48574(14) 0.12987(6) 0.47085(5) 0.0222(3) Uani 1 1 d . . . . .
P2 P 0.66882(15) 0.30771(6) 0.82895(5) 0.0256(3) Uani 1 1 d . . . . .
N3 N 0.0965(5) 0.30647(19) 0.53983(15) 0.0253(10) Uani 1 1 d . . . . .
N4 N -0.0348(5) 0.3245(2) 0.54261(16) 0.0278(11) Uani 1 1 d . . . . .
N6 N -0.0060(5) 0.41125(19) 0.50335(15) 0.0236(10) Uani 1 1 d . . . . .
N7 N 0.2818(5) 0.5662(2) 0.70434(16) 0.0286(11) Uani 1 1 d . . . . .
N11 N 0.2205(5) 0.47527(19) 0.76142(15) 0.0253(10) Uani 1 1 d . . . . .
N5 N 0.1301(5) 0.40775(19) 0.49382(15) 0.0236(10) Uani 1 1 d . . . . .
Cl3 Cl 0.1153(18) 0.2774(17) 0.6925(7) 0.151(4) Uani 0.396(11) 1 d D . P A 1
N8 N 0.1444(5) 0.5722(2) 0.70758(15) 0.0261(10) Uani 1 1 d . . . . .
N12 N 0.0930(5) 0.4943(2) 0.75522(15) 0.0252(10) Uani 1 1 d . . . . .
N9 N 0.2532(5) 0.5841(2) 0.79721(16) 0.0280(11) Uani 1 1 d . . . . .
N1 N 0.1448(5) 0.4063(2) 0.58665(16) 0.0299(11) Uani 1 1 d . . . . .
O1 O 0.5032(5) 0.4484(2) 0.5403(2) 0.0579(15) Uani 1 1 d . . . . .
C16 C 0.5842(6) 0.1156(2) 0.51760(18) 0.0248(12) Uani 1 1 d . . . . .
N2 N 0.0069(5) 0.4084(2) 0.58326(16) 0.0280(11) Uani 1 1 d . . . . .
O3 O 0.5774(5) 0.4544(3) 0.70527(18) 0.0583(16) Uani 1 1 d . . . . .
O2 O 0.4458(5) 0.2989(3) 0.60100(18) 0.0615(17) Uani 1 1 d . . . . .
O4 O 0.6336(6) 0.6146(3) 0.7504(2) 0.071(2) Uani 1 1 d . . . . .
Cl1 Cl -0.1208(12) 0.2500(8) 0.6688(6) 0.162(4) Uani 0.396(11) 1 d D . P A 1
C110 C 0.6554(7) 0.2336(3) 0.8961(2) 0.0374(15) Uani 1 1 d . . . . .
H110 H 0.746482 0.226364 0.890842 0.045 Uiso 1 1 calc R U . . .
C4 C 0.5587(6) 0.0874(2) 0.43012(19) 0.0265(12) Uani 1 1 d . . . . .
C101 C 0.8432(6) 0.2847(2) 0.8258(2) 0.0321(14) Uani 1 1 d . . . . .
C115 C 0.5875(6) 0.2864(2) 0.7808(2) 0.0299(13) Uani 1 1 d . . . . .
C00V C 0.0259(6) 0.4532(2) 0.44286(19) 0.0293(13) Uani 1 1 d . . . . .
H00V H 0.011394 0.472596 0.418144 0.035 Uiso 1 1 calc R U . . .
C10 C 0.3161(6) 0.1047(2) 0.4812(2) 0.0282(13) Uani 1 1 d . . . . .
C15 C 0.2852(7) 0.0719(3) 0.5153(2) 0.0346(14) Uani 1 1 d . . . . .
H15 H 0.353301 0.060393 0.533341 0.042 Uiso 1 1 calc R U . . .
N10 N 0.1191(5) 0.5861(2) 0.78635(16) 0.0275(11) Uani 1 1 d . . . . .
C00Z C -0.0698(6) 0.4386(2) 0.47258(19) 0.0274(12) Uani 1 1 d . . . . .
C127 C 0.2664(7) 0.6141(3) 0.8319(2) 0.0347(14) Uani 1 1 d . . . . .
C106 C 0.9415(6) 0.3132(3) 0.8464(2) 0.0333(14) Uani 1 1 d . . . . .
H106 H 0.918275 0.344411 0.860840 0.040 Uiso 1 1 calc R U . . .
C11 C 0.2141(7) 0.1220(3) 0.4541(2) 0.0414(16) Uani 1 1 d . . . . .
H11 H 0.235115 0.144486 0.431442 0.050 Uiso 1 1 calc R U . . .
C109 C 0.5866(6) 0.2714(2) 0.87177(19) 0.0275(12) Uani 1 1 d . . . . .
C17 C 0.6547(7) 0.0680(3) 0.5230(2) 0.0344(14) Uani 1 1 d . . . . .
H17 H 0.648231 0.040772 0.502968 0.041 Uiso 1 1 calc R U . . .
C100 C 0.4994(6) 0.5075(2) 0.80526(19) 0.0248(12) Uani 1 1 d . . . . .
C132 C 0.3195(7) 0.5842(3) 0.6663(2) 0.0359(15) Uani 1 1 d . . . . .
C124 C 0.0029(6) 0.4532(3) 0.75724(19) 0.0317(14) Uani 1 1 d . . . . .
C21 C 0.5926(7) 0.1556(2) 0.5484(2) 0.0321(13) Uani 1 1 d . . . . .
H21 H 0.543577 0.187250 0.545350 0.038 Uiso 1 1 calc R U . . .
C019 C 0.0902(7) 0.2523(3) 0.5420(2) 0.0348(14) Uani 1 1 d . . . . .
C9 C 0.6951(6) 0.0948(3) 0.4193(2) 0.0361(15) Uani 1 1 d . . . . .
H9 H 0.744489 0.121957 0.432197 0.043 Uiso 1 1 calc R U . . .
C01B C 0.2837(7) 0.4371(3) 0.4356(2) 0.0393(16) Uani 1 1 d . . . . .
H01A H 0.347564 0.453340 0.454406 0.059 Uiso 1 1 calc R U . . .
H01B H 0.275841 0.458550 0.410459 0.059 Uiso 1 1 calc R U . . .
H01C H 0.314478 0.401804 0.427997 0.059 Uiso 1 1 calc R U . . .
C134 C 0.0951(7) 0.5947(2) 0.6717(2) 0.0316(13) Uani 1 1 d . . . . .
C105 C 1.0748(7) 0.2959(3) 0.8461(2) 0.0393(16) Uani 1 1 d . . . . .
H105 H 1.141082 0.315124 0.860372 0.047 Uiso 1 1 calc R U . . .
C01E C 0.1484(6) 0.4332(2) 0.45707(19) 0.0286(13) Uani 1 1 d . . . . .
C2 C 0.4157(6) 0.4187(3) 0.5379(2) 0.0356(15) Uani 1 1 d . . . . .
C116 C 0.6155(7) 0.3139(3) 0.7435(2) 0.0387(15) Uani 1 1 d . . . . .
H116 H 0.677589 0.341913 0.743760 0.046 Uiso 1 1 calc R U . . .
C123 C 0.0760(7) 0.4071(3) 0.7645(2) 0.0387(16) Uani 1 1 d . . . . .
H123 H 0.041870 0.372476 0.767321 0.046 Uiso 1 1 calc R U . . .
C120 C 0.4936(7) 0.2441(3) 0.7801(2) 0.0365(15) Uani 1 1 d . . . . .
H120 H 0.473495 0.225255 0.804771 0.044 Uiso 1 1 calc R U . . .
C111 C 0.5864(9) 0.2070(3) 0.9285(2) 0.0446(18) Uani 1 1 d . . . . .
H111 H 0.631786 0.181853 0.944886 0.054 Uiso 1 1 calc R U . . .
C01K C -0.0439(7) 0.2366(3) 0.5461(2) 0.0396(16) Uani 1 1 d . . . . .
H01K H -0.076469 0.201682 0.547694 0.047 Uiso 1 1 calc R U . . .
C5 C 0.4853(7) 0.0478(3) 0.4093(2) 0.0401(16) Uani 1 1 d . . . . .
H5 H 0.393916 0.042676 0.415510 0.048 Uiso 1 1 calc R U . . .
C121 C 0.3302(8) 0.3874(3) 0.7748(3) 0.0475(18) Uani 1 1 d . . . . .
H12A H 0.383738 0.384713 0.749319 0.071 Uiso 1 1 calc R U . . .
H12B H 0.299746 0.352388 0.783067 0.071 Uiso 1 1 calc R U . . .
H12C H 0.384149 0.402594 0.796922 0.071 Uiso 1 1 calc R U . . .
C23 C 0.1752(7) 0.4282(3) 0.6244(2) 0.0386(15) Uani 1 1 d . . . . .
C125 C -0.1451(7) 0.4608(3) 0.7508(3) 0.0455(18) Uani 1 1 d . . . . .
H12D H -0.181454 0.482942 0.772997 0.068 Uiso 1 1 calc R U . . .
H12E H -0.189605 0.426586 0.751162 0.068 Uiso 1 1 calc R U . . .
H12F H -0.159873 0.477868 0.723912 0.068 Uiso 1 1 calc R U . . .
C129 C 0.0504(7) 0.6168(3) 0.8138(2) 0.0357(14) Uani 1 1 d . . . . .
C25 C -0.0480(7) 0.4302(3) 0.6186(2) 0.0372(15) Uani 1 1 d . . . . .
C1 C 0.3804(6) 0.3335(2) 0.4945(2) 0.0285(13) Uani 1 1 d . . . . .
C122 C 0.2104(7) 0.4226(3) 0.7669(2) 0.0338(14) Uani 1 1 d . . . . .
C128 C 0.1413(7) 0.6351(3) 0.8433(2) 0.0400(16) Uani 1 1 d . . . . .
H128 H 0.122471 0.657264 0.866302 0.048 Uiso 1 1 calc R U . . .
C01U C -0.2189(6) 0.4501(3) 0.4732(2) 0.0368(15) Uani 1 1 d . . . . .
H01D H -0.268314 0.417018 0.471647 0.055 Uiso 1 1 calc R U . . .
H01E H -0.241484 0.472192 0.449308 0.055 Uiso 1 1 calc R U . . .
H01F H -0.242554 0.468534 0.498881 0.055 Uiso 1 1 calc R U . . .
C107 C 0.5442(7) 0.5853(3) 0.7546(2) 0.0411(16) Uani 1 1 d . . . . .
C8 C 0.7563(8) 0.0627(3) 0.3900(2) 0.0479(18) Uani 1 1 d . . . . .
H8 H 0.847752 0.067508 0.383669 0.057 Uiso 1 1 calc R U . . .
C126 C 0.3994(8) 0.6218(3) 0.8535(3) 0.0498(19) Uani 1 1 d . . . . .
H12G H 0.423418 0.589483 0.868154 0.075 Uiso 1 1 calc R U . . .
H12H H 0.392073 0.650768 0.873374 0.075 Uiso 1 1 calc R U . . .
H12I H 0.467980 0.630039 0.832752 0.075 Uiso 1 1 calc R U . . .
C114 C 0.4517(7) 0.2830(3) 0.8812(2) 0.0390(15) Uani 1 1 d . . . . .
H114 H 0.406690 0.309329 0.865997 0.047 Uiso 1 1 calc R U . . .
C112 C 0.4518(9) 0.2174(3) 0.9364(2) 0.0464(18) Uani 1 1 d . . . . .
H112 H 0.406247 0.198605 0.957643 0.056 Uiso 1 1 calc R U . . .
C26 C -0.1975(8) 0.4350(4) 0.6253(3) 0.054(2) Uani 1 1 d . . . . .
H26A H -0.237798 0.450998 0.600777 0.081 Uiso 1 1 calc R U . . .
H26B H -0.215131 0.457154 0.649629 0.081 Uiso 1 1 calc R U . . .
H26C H -0.235691 0.400077 0.629884 0.081 Uiso 1 1 calc R U . . .
C108 C 0.5100(6) 0.4834(3) 0.7250(2) 0.0379(16) Uani 1 1 d . . . . .
C18 C 0.7350(7) 0.0612(3) 0.5586(2) 0.0394(16) Uani 1 1 d . . . . .
H18 H 0.781611 0.029169 0.562362 0.047 Uiso 1 1 calc R U . . .
C135 C -0.0523(7) 0.6052(3) 0.6648(2) 0.0419(16) Uani 1 1 d . . . . .
H13A H -0.101306 0.571964 0.665801 0.063 Uiso 1 1 calc R U . . .
H13B H -0.064433 0.621683 0.637593 0.063 Uiso 1 1 calc R U . . .
H13C H -0.085878 0.628740 0.686529 0.063 Uiso 1 1 calc R U . . .
C3 C 0.3795(6) 0.3224(3) 0.5772(2) 0.0387(16) Uani 1 1 d . . . . .
C133 C 0.2045(8) 0.6027(3) 0.6449(2) 0.0405(16) Uani 1 1 d . . . . .
H133 H 0.202408 0.617600 0.617890 0.049 Uiso 1 1 calc R U . . .
C113 C 0.3838(8) 0.2556(3) 0.9131(2) 0.0451(17) Uani 1 1 d . . . . .
H113 H 0.292987 0.262911 0.918775 0.054 Uiso 1 1 calc R U . . .
B2 B 0.0684(6) 0.5545(3) 0.7475(2) 0.0253(14) Uani 1 1 d . . . . .
H2 H -0.028894 0.560859 0.743925 0.030 Uiso 1 1 calc R U . . .
C131 C 0.4620(8) 0.5822(4) 0.6496(3) 0.056(2) Uani 1 1 d . . . . .
H13D H 0.518542 0.605002 0.666469 0.084 Uiso 1 1 calc R U . . .
H13E H 0.463754 0.594423 0.620745 0.084 Uiso 1 1 calc R U . . .
H13F H 0.495082 0.546075 0.650859 0.084 Uiso 1 1 calc R U . . .
C19 C 0.7465(8) 0.1010(3) 0.5880(2) 0.0449(17) Uani 1 1 d . . . . .
H19 H 0.802906 0.096411 0.611155 0.054 Uiso 1 1 calc R U . . .
C24 C 0.0567(8) 0.4433(3) 0.6447(2) 0.0442(17) Uani 1 1 d . . . . .
H24 H 0.049547 0.459445 0.671224 0.053 Uiso 1 1 calc R U . . .
C02B C -0.1201(7) 0.2833(3) 0.5473(2) 0.0379(15) Uani 1 1 d . . . . .
C12 C 0.0816(7) 0.1056(4) 0.4608(3) 0.055(2) Uani 1 1 d . . . . .
H12 H 0.013903 0.116638 0.442373 0.066 Uiso 1 1 calc R U . . .
C14 C 0.1517(7) 0.0563(3) 0.5224(3) 0.0449(18) Uani 1 1 d . . . . .
H14 H 0.130036 0.034656 0.545486 0.054 Uiso 1 1 calc R U . . .
C02E C 0.2118(8) 0.2184(3) 0.5404(3) 0.0482(19) Uani 1 1 d . . . . .
H02A H 0.264374 0.227116 0.515642 0.072 Uiso 1 1 calc R U . . .
H02B H 0.185357 0.181351 0.539275 0.072 Uiso 1 1 calc R U . . .
H02C H 0.265077 0.224478 0.565252 0.072 Uiso 1 1 calc R U . . .
C130 C -0.0993(7) 0.6279(4) 0.8090(2) 0.0492(19) Uani 1 1 d . . . . .
H13G H -0.117387 0.638552 0.780388 0.074 Uiso 1 1 calc R U . . .
H13H H -0.125755 0.656210 0.827993 0.074 Uiso 1 1 calc R U . . .
H13I H -0.149899 0.596092 0.815647 0.074 Uiso 1 1 calc R U . . .
C20 C 0.6741(8) 0.1482(3) 0.5833(2) 0.0449(17) Uani 1 1 d . . . . .
H20 H 0.680224 0.174954 0.603777 0.054 Uiso 1 1 calc R U . . .
B1 B -0.0648(6) 0.3850(3) 0.5438(2) 0.0250(13) Uani 1 1 d . . . . .
H1 H -0.162730 0.391175 0.545653 0.030 Uiso 1 1 calc R U . . .
C119 C 0.4303(8) 0.2306(3) 0.7420(3) 0.052(2) Uani 1 1 d . . . . .
H119 H 0.367389 0.202880 0.741249 0.062 Uiso 1 1 calc R U . . .
C13 C 0.0497(8) 0.0731(3) 0.4948(3) 0.054(2) Uani 1 1 d . . . . .
H13 H -0.039489 0.062274 0.499299 0.064 Uiso 1 1 calc R U . . .
C6 C 0.5496(10) 0.0159(3) 0.3790(3) 0.055(2) Uani 1 1 d . . . . .
H6 H 0.500978 -0.010617 0.365089 0.067 Uiso 1 1 calc R U . . .
C103 C 1.0105(9) 0.2210(4) 0.8032(4) 0.071(3) Uani 1 1 d . . . . .
H103 H 1.033784 0.189849 0.788716 0.085 Uiso 1 1 calc R U . . .
C104 C 1.1081(7) 0.2496(3) 0.8242(3) 0.056(2) Uani 1 1 d . . . . .
H104 H 1.197507 0.237755 0.823727 0.067 Uiso 1 1 calc R U . . .
C22 C 0.3167(8) 0.4327(4) 0.6402(3) 0.059(2) Uani 1 1 d . . . . .
H22A H 0.354893 0.397566 0.643256 0.089 Uiso 1 1 calc R U . . .
H22B H 0.316196 0.450593 0.667124 0.089 Uiso 1 1 calc R U . . .
H22C H 0.370093 0.453021 0.620319 0.089 Uiso 1 1 calc R U . . .
C117 C 0.5531(9) 0.3004(3) 0.7060(2) 0.0504(19) Uani 1 1 d . . . . .
H117 H 0.572739 0.319377 0.681300 0.060 Uiso 1 1 calc R U . . .
C102 C 0.8787(8) 0.2384(3) 0.8035(3) 0.058(2) Uani 1 1 d . . . . .
H102 H 0.812888 0.219380 0.788916 0.070 Uiso 1 1 calc R U . . .
C02Q C -0.2710(7) 0.2915(3) 0.5522(3) 0.059(2) Uani 1 1 d . . . . .
H02D H -0.293700 0.294187 0.581790 0.089 Uiso 1 1 calc R U . . .
H02E H -0.318139 0.261637 0.540060 0.089 Uiso 1 1 calc R U . . .
H02F H -0.297050 0.323896 0.538050 0.089 Uiso 1 1 calc R U . . .
C118 C 0.4622(9) 0.2591(4) 0.7054(3) 0.054(2) Uani 1 1 d . . . . .
H118 H 0.421010 0.249781 0.680010 0.065 Uiso 1 1 calc R U . . .
C7 C 0.6845(9) 0.0234(3) 0.3696(2) 0.052(2) Uani 1 1 d . . . . .
H7 H 0.727129 0.001848 0.349485 0.062 Uiso 1 1 calc R U . . .
Cl2 Cl -0.1421(7) 0.2835(6) 0.6686(3) 0.162(4) Uani 0.604(11) 1 d . . P A 2
C200 C 0.0156(13) 0.2931(5) 0.6509(4) 0.109(5) Uani 1 1 d D . . . .
H20A H 0.053994 0.282149 0.623910 0.130 Uiso 1 1 calc R U . A 1
H20B H -0.009626 0.330688 0.650194 0.130 Uiso 1 1 calc R U . A 1
Cl4 Cl 0.1531(11) 0.2750(10) 0.6775(5) 0.151(4) Uani 0.604(11) 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au2 P2 2.2631(15) . ?
Au2 Se2 2.4080(7) . ?
Au1 P1 2.2633(14) . ?
Au1 Se1 2.4064(7) . ?
W2 C100 1.826(6) . ?
W2 C108 1.987(7) . ?
W2 C107 1.988(7) . ?
W2 N11 2.236(5) . ?
W2 N9 2.241(5) . ?
W2 N7 2.301(5) . ?
W1 C1 1.826(6) . ?
W1 C3 1.978(7) . ?
W1 C2 2.000(7) . ?
W1 N3 2.223(5) . ?
W1 N5 2.226(5) . ?
W1 N1 2.309(5) . ?
Se2 C100 1.854(6) . ?
Se1 C1 1.866(6) . ?
P1 C16 1.809(6) . ?
P1 C4 1.811(6) . ?
P1 C10 1.814(6) . ?
P2 C115 1.805(6) . ?
P2 C109 1.813(6) . ?
P2 C101 1.815(6) . ?
N3 C019 1.355(8) . ?
N3 N4 1.373(7) . ?
N4 C02B 1.336(8) . ?
N4 B1 1.536(8) . ?
N6 C00Z 1.348(8) . ?
N6 N5 1.376(7) . ?
N6 B1 1.544(8) . ?
N7 C132 1.333(8) . ?
N7 N8 1.367(7) . ?
N11 C122 1.329(8) . ?
N11 N12 1.360(7) . ?
N5 C01E 1.334(8) . ?
Cl3 C200 1.693(17) . ?
N8 C134 1.358(8) . ?
N8 B2 1.527(8) . ?
N12 C124 1.358(8) . ?
N12 B2 1.539(8) . ?
N9 C127 1.334(8) . ?
N9 N10 1.370(7) . ?
N1 C23 1.347(8) . ?
N1 N2 1.366(7) . ?
O1 C2 1.140(8) . ?
C16 C17 1.388(9) . ?
C16 C21 1.396(9) . ?
N2 C25 1.349(8) . ?
N2 B1 1.553(8) . ?
O3 C108 1.160(9) . ?
O2 C3 1.159(9) . ?
O4 C107 1.151(9) . ?
Cl1 C200 1.810(13) . ?
C110 C111 1.392(10) . ?
C110 C109 1.396(9) . ?
C110 H110 0.9300 . ?
C4 C5 1.393(9) . ?
C4 C9 1.398(9) . ?
C101 C106 1.371(9) . ?
C101 C102 1.393(10) . ?
C115 C116 1.389(9) . ?
C115 C120 1.403(9) . ?
C00V C00Z 1.375(9) . ?
C00V C01E 1.384(9) . ?
C00V H00V 0.9300 . ?
C10 C15 1.383(9) . ?
C10 C11 1.396(9) . ?
C15 C14 1.390(9) . ?
C15 H15 0.9300 . ?
N10 C129 1.338(8) . ?
N10 B2 1.544(8) . ?
C00Z C01U 1.498(8) . ?
C127 C128 1.386(10) . ?
C127 C126 1.495(9) . ?
C106 C105 1.384(9) . ?
C106 H106 0.9300 . ?
C11 C12 1.384(10) . ?
C11 H11 0.9300 . ?
C109 C114 1.392(9) . ?
C17 C18 1.389(9) . ?
C17 H17 0.9300 . ?
C132 C133 1.403(10) . ?
C132 C131 1.499(10) . ?
C124 C123 1.379(10) . ?
C124 C125 1.488(9) . ?
C21 C20 1.383(10) . ?
C21 H21 0.9300 . ?
C019 C01K 1.384(10) . ?
C019 C02E 1.467(10) . ?
C9 C8 1.361(10) . ?
C9 H9 0.9300 . ?
C01B C01E 1.496(9) . ?
C01B H01A 0.9600 . ?
C01B H01B 0.9600 . ?
C01B H01C 0.9600 . ?
C134 C133 1.380(10) . ?
C134 C135 1.496(9) . ?
C105 C104 1.383(11) . ?
C105 H105 0.9300 . ?
C116 C117 1.380(10) . ?
C116 H116 0.9300 . ?
C123 C122 1.384(9) . ?
C123 H123 0.9300 . ?
C120 C119 1.400(10) . ?
C120 H120 0.9300 . ?
C111 C112 1.373(11) . ?
C111 H111 0.9300 . ?
C01K C02B 1.385(10) . ?
C01K H01K 0.9300 . ?
C5 C6 1.391(10) . ?
C5 H5 0.9300 . ?
C121 C122 1.494(9) . ?
C121 H12A 0.9600 . ?
C121 H12B 0.9600 . ?
C121 H12C 0.9600 . ?
C23 C24 1.381(10) . ?
C23 C22 1.490(10) . ?
C125 H12D 0.9600 . ?
C125 H12E 0.9600 . ?
C125 H12F 0.9600 . ?
C129 C128 1.375(10) . ?
C129 C130 1.512(9) . ?
C25 C24 1.368(11) . ?
C25 C26 1.493(10) . ?
C128 H128 0.9300 . ?
C01U H01D 0.9600 . ?
C01U H01E 0.9600 . ?
C01U H01F 0.9600 . ?
C8 C7 1.372(12) . ?
C8 H8 0.9300 . ?
C126 H12G 0.9600 . ?
C126 H12H 0.9600 . ?
C126 H12I 0.9600 . ?
C114 C113 1.384(10) . ?
C114 H114 0.9300 . ?
C112 C113 1.382(11) . ?
C112 H112 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C18 C19 1.364(11) . ?
C18 H18 0.9300 . ?
C135 H13A 0.9600 . ?
C135 H13B 0.9600 . ?
C135 H13C 0.9600 . ?
C133 H133 0.9300 . ?
C113 H113 0.9300 . ?
B2 H2 0.9800 . ?
C131 H13D 0.9600 . ?
C131 H13E 0.9600 . ?
C131 H13F 0.9600 . ?
C19 C20 1.386(11) . ?
C19 H19 0.9300 . ?
C24 H24 0.9300 . ?
C02B C02Q 1.510(10) . ?
C12 C13 1.380(12) . ?
C12 H12 0.9300 . ?
C14 C13 1.401(12) . ?
C14 H14 0.9300 . ?
C02E H02A 0.9600 . ?
C02E H02B 0.9600 . ?
C02E H02C 0.9600 . ?
C130 H13G 0.9600 . ?
C130 H13H 0.9600 . ?
C130 H13I 0.9600 . ?
C20 H20 0.9300 . ?
B1 H1 0.9800 . ?
C119 C118 1.392(12) . ?
C119 H119 0.9300 . ?
C13 H13 0.9300 . ?
C6 C7 1.374(12) . ?
C6 H6 0.9300 . ?
C103 C102 1.370(11) . ?
C103 C104 1.374(12) . ?
C103 H103 0.9300 . ?
C104 H104 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C117 C118 1.367(12) . ?
C117 H117 0.9300 . ?
C102 H102 0.9300 . ?
C02Q H02D 0.9600 . ?
C02Q H02E 0.9600 . ?
C02Q H02F 0.9600 . ?
C118 H118 0.9300 . ?
C7 H7 0.9300 . ?
Cl2 C200 1.665(16) . ?
C200 Cl4 1.664(19) . ?
C200 H20A 0.9700 . ?
C200 H20B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Au2 Se2 177.89(4) . . ?
P1 Au1 Se1 174.03(4) . . ?
C100 W2 C108 86.2(3) . . ?
C100 W2 C107 83.9(3) . . ?
C108 W2 C107 86.8(3) . . ?
C100 W2 N11 103.2(2) . . ?
C108 W2 N11 93.4(2) . . ?
C107 W2 N11 172.9(2) . . ?
C100 W2 N9 98.8(2) . . ?
C108 W2 N9 174.2(2) . . ?
C107 W2 N9 96.6(3) . . ?
N11 W2 N9 82.69(18) . . ?
C100 W2 N7 175.5(2) . . ?
C108 W2 N7 93.4(2) . . ?
C107 W2 N7 91.6(2) . . ?
N11 W2 N7 81.29(17) . . ?
N9 W2 N7 81.88(18) . . ?
C1 W1 C3 87.3(3) . . ?
C1 W1 C2 83.6(3) . . ?
C3 W1 C2 86.4(3) . . ?
C1 W1 N3 104.3(2) . . ?
C3 W1 N3 93.5(2) . . ?
C2 W1 N3 172.0(2) . . ?
C1 W1 N5 98.8(2) . . ?
C3 W1 N5 173.4(2) . . ?
C2 W1 N5 96.8(2) . . ?
N3 W1 N5 82.43(18) . . ?
C1 W1 N1 174.8(2) . . ?
C3 W1 N1 93.6(2) . . ?
C2 W1 N1 91.3(2) . . ?
N3 W1 N1 80.78(18) . . ?
N5 W1 N1 80.67(18) . . ?
C100 Se2 Au2 99.97(17) . . ?
C1 Se1 Au1 98.80(18) . . ?
C16 P1 C4 104.6(3) . . ?
C16 P1 C10 106.6(3) . . ?
C4 P1 C10 106.7(3) . . ?
C16 P1 Au1 109.57(19) . . ?
C4 P1 Au1 115.9(2) . . ?
C10 P1 Au1 112.9(2) . . ?
C115 P2 C109 106.4(3) . . ?
C115 P2 C101 106.7(3) . . ?
C109 P2 C101 107.5(3) . . ?
C115 P2 Au2 110.9(2) . . ?
C109 P2 Au2 111.0(2) . . ?
C101 P2 Au2 113.9(2) . . ?
C019 N3 N4 106.3(5) . . ?
C019 N3 W1 131.8(4) . . ?
N4 N3 W1 121.8(4) . . ?
C02B N4 N3 110.3(5) . . ?
C02B N4 B1 129.2(5) . . ?
N3 N4 B1 120.3(5) . . ?
C00Z N6 N5 109.6(5) . . ?
C00Z N6 B1 129.6(5) . . ?
N5 N6 B1 120.9(5) . . ?
C132 N7 N8 107.5(5) . . ?
C132 N7 W2 133.8(4) . . ?
N8 N7 W2 118.7(3) . . ?
C122 N11 N12 107.2(5) . . ?
C122 N11 W2 132.6(4) . . ?
N12 N11 W2 120.2(4) . . ?
C01E N5 N6 106.6(5) . . ?
C01E N5 W1 132.3(4) . . ?
N6 N5 W1 121.1(3) . . ?
C134 N8 N7 110.1(5) . . ?
C134 N8 B2 129.2(5) . . ?
N7 N8 B2 120.7(4) . . ?
C124 N12 N11 109.6(5) . . ?
C124 N12 B2 129.7(5) . . ?
N11 N12 B2 120.7(5) . . ?
C127 N9 N10 106.6(5) . . ?
C127 N9 W2 133.0(4) . . ?
N10 N9 W2 120.2(4) . . ?
C23 N1 N2 106.4(5) . . ?
C23 N1 W1 133.6(4) . . ?
N2 N1 W1 119.7(4) . . ?
C17 C16 C21 119.6(6) . . ?
C17 C16 P1 122.8(5) . . ?
C21 C16 P1 117.5(5) . . ?
C25 N2 N1 110.1(5) . . ?
C25 N2 B1 129.2(6) . . ?
N1 N2 B1 120.6(5) . . ?
C111 C110 C109 119.3(7) . . ?
C111 C110 H110 120.4 . . ?
C109 C110 H110 120.4 . . ?
C5 C4 C9 118.8(6) . . ?
C5 C4 P1 123.0(5) . . ?
C9 C4 P1 118.2(5) . . ?
C106 C101 C102 119.5(6) . . ?
C106 C101 P2 118.9(5) . . ?
C102 C101 P2 121.6(5) . . ?
C116 C115 C120 119.0(6) . . ?
C116 C115 P2 118.9(5) . . ?
C120 C115 P2 122.1(5) . . ?
C00Z C00V C01E 106.3(5) . . ?
C00Z C00V H00V 126.9 . . ?
C01E C00V H00V 126.9 . . ?
C15 C10 C11 120.3(6) . . ?
C15 C10 P1 122.9(5) . . ?
C11 C10 P1 116.8(5) . . ?
C10 C15 C14 119.6(7) . . ?
C10 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C129 N10 N9 110.1(5) . . ?
C129 N10 B2 129.9(5) . . ?
N9 N10 B2 120.0(5) . . ?
N6 C00Z C00V 107.7(5) . . ?
N6 C00Z C01U 123.5(6) . . ?
C00V C00Z C01U 128.8(6) . . ?
N9 C127 C128 109.5(6) . . ?
N9 C127 C126 122.5(6) . . ?
C128 C127 C126 128.0(6) . . ?
C101 C106 C105 120.7(6) . . ?
C101 C106 H106 119.6 . . ?
C105 C106 H106 119.6 . . ?
C12 C11 C10 119.9(7) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C114 C109 C110 119.3(6) . . ?
C114 C109 P2 118.6(5) . . ?
C110 C109 P2 122.1(5) . . ?
C16 C17 C18 119.5(6) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
W2 C100 Se2 171.8(4) . . ?
N7 C132 C133 108.9(6) . . ?
N7 C132 C131 124.1(6) . . ?
C133 C132 C131 126.9(6) . . ?
N12 C124 C123 107.1(5) . . ?
N12 C124 C125 122.7(6) . . ?
C123 C124 C125 130.1(6) . . ?
C20 C21 C16 119.9(6) . . ?
C20 C21 H21 120.1 . . ?
C16 C21 H21 120.1 . . ?
N3 C019 C01K 109.2(6) . . ?
N3 C019 C02E 122.4(6) . . ?
C01K C019 C02E 128.4(6) . . ?
C8 C9 C4 120.6(7) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
C01E C01B H01A 109.5 . . ?
C01E C01B H01B 109.5 . . ?
H01A C01B H01B 109.5 . . ?
C01E C01B H01C 109.5 . . ?
H01A C01B H01C 109.5 . . ?
H01B C01B H01C 109.5 . . ?
N8 C134 C133 106.8(6) . . ?
N8 C134 C135 123.3(6) . . ?
C133 C134 C135 129.9(6) . . ?
C104 C105 C106 119.0(6) . . ?
C104 C105 H105 120.5 . . ?
C106 C105 H105 120.5 . . ?
N5 C01E C00V 110.0(5) . . ?
N5 C01E C01B 122.7(6) . . ?
C00V C01E C01B 127.4(6) . . ?
O1 C2 W1 175.9(7) . . ?
C117 C116 C115 121.4(7) . . ?
C117 C116 H116 119.3 . . ?
C115 C116 H116 119.3 . . ?
C124 C123 C122 106.2(6) . . ?
C124 C123 H123 126.9 . . ?
C122 C123 H123 126.9 . . ?
C119 C120 C115 119.5(7) . . ?
C119 C120 H120 120.2 . . ?
C115 C120 H120 120.2 . . ?
C112 C111 C110 120.7(6) . . ?
C112 C111 H111 119.6 . . ?
C110 C111 H111 119.6 . . ?
C019 C01K C02B 106.5(6) . . ?
C019 C01K H01K 126.8 . . ?
C02B C01K H01K 126.8 . . ?
C6 C5 C4 119.5(7) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C122 C121 H12A 109.5 . . ?
C122 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C122 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
N1 C23 C24 109.2(6) . . ?
N1 C23 C22 122.8(6) . . ?
C24 C23 C22 128.0(6) . . ?
C124 C125 H12D 109.5 . . ?
C124 C125 H12E 109.5 . . ?
H12D C125 H12E 109.5 . . ?
C124 C125 H12F 109.5 . . ?
H12D C125 H12F 109.5 . . ?
H12E C125 H12F 109.5 . . ?
N10 C129 C128 107.4(6) . . ?
N10 C129 C130 122.1(6) . . ?
C128 C129 C130 130.5(6) . . ?
N2 C25 C24 107.2(6) . . ?
N2 C25 C26 122.7(7) . . ?
C24 C25 C26 130.1(7) . . ?
W1 C1 Se1 170.8(4) . . ?
N11 C122 C123 109.9(6) . . ?
N11 C122 C121 122.9(6) . . ?
C123 C122 C121 127.2(6) . . ?
C129 C128 C127 106.4(6) . . ?
C129 C128 H128 126.8 . . ?
C127 C128 H128 126.8 . . ?
C00Z C01U H01D 109.5 . . ?
C00Z C01U H01E 109.5 . . ?
H01D C01U H01E 109.5 . . ?
C00Z C01U H01F 109.5 . . ?
H01D C01U H01F 109.5 . . ?
H01E C01U H01F 109.5 . . ?
O4 C107 W2 176.6(7) . . ?
C9 C8 C7 120.7(7) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C127 C126 H12G 109.5 . . ?
C127 C126 H12H 109.5 . . ?
H12G C126 H12H 109.5 . . ?
C127 C126 H12I 109.5 . . ?
H12G C126 H12I 109.5 . . ?
H12H C126 H12I 109.5 . . ?
C113 C114 C109 120.7(6) . . ?
C113 C114 H114 119.6 . . ?
C109 C114 H114 119.6 . . ?
C111 C112 C113 120.4(7) . . ?
C111 C112 H112 119.8 . . ?
C113 C112 H112 119.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C108 W2 177.4(6) . . ?
C19 C18 C17 120.8(7) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C134 C135 H13A 109.5 . . ?
C134 C135 H13B 109.5 . . ?
H13A C135 H13B 109.5 . . ?
C134 C135 H13C 109.5 . . ?
H13A C135 H13C 109.5 . . ?
H13B C135 H13C 109.5 . . ?
O2 C3 W1 178.2(6) . . ?
C134 C133 C132 106.7(6) . . ?
C134 C133 H133 126.6 . . ?
C132 C133 H133 126.6 . . ?
C112 C113 C114 119.5(7) . . ?
C112 C113 H113 120.2 . . ?
C114 C113 H113 120.2 . . ?
N8 B2 N12 109.6(5) . . ?
N8 B2 N10 110.4(5) . . ?
N12 B2 N10 108.6(5) . . ?
N8 B2 H2 109.4 . . ?
N12 B2 H2 109.4 . . ?
N10 B2 H2 109.4 . . ?
C132 C131 H13D 109.5 . . ?
C132 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C132 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C18 C19 C20 120.1(7) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C25 C24 C23 107.1(6) . . ?
C25 C24 H24 126.5 . . ?
C23 C24 H24 126.5 . . ?
N4 C02B C01K 107.6(6) . . ?
N4 C02B C02Q 121.7(6) . . ?
C01K C02B C02Q 130.6(7) . . ?
C13 C12 C11 120.2(8) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C15 C14 C13 120.0(7) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C019 C02E H02A 109.5 . . ?
C019 C02E H02B 109.5 . . ?
H02A C02E H02B 109.5 . . ?
C019 C02E H02C 109.5 . . ?
H02A C02E H02C 109.5 . . ?
H02B C02E H02C 109.5 . . ?
C129 C130 H13G 109.5 . . ?
C129 C130 H13H 109.5 . . ?
H13G C130 H13H 109.5 . . ?
C129 C130 H13I 109.5 . . ?
H13G C130 H13I 109.5 . . ?
H13H C130 H13I 109.5 . . ?
C21 C20 C19 120.1(7) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
N4 B1 N6 109.0(5) . . ?
N4 B1 N2 107.5(5) . . ?
N6 B1 N2 109.5(5) . . ?
N4 B1 H1 110.3 . . ?
N6 B1 H1 110.3 . . ?
N2 B1 H1 110.3 . . ?
C118 C119 C120 119.5(7) . . ?
C118 C119 H119 120.3 . . ?
C120 C119 H119 120.3 . . ?
C12 C13 C14 120.0(7) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C7 C6 C5 120.4(7) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C102 C103 C104 120.0(8) . . ?
C102 C103 H103 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C104 C105 120.6(7) . . ?
C103 C104 H104 119.7 . . ?
C105 C104 H104 119.7 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C118 C117 C116 119.5(7) . . ?
C118 C117 H117 120.3 . . ?
C116 C117 H117 120.3 . . ?
C103 C102 C101 120.0(7) . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C02B C02Q H02D 109.5 . . ?
C02B C02Q H02E 109.5 . . ?
H02D C02Q H02E 109.5 . . ?
C02B C02Q H02F 109.5 . . ?
H02D C02Q H02F 109.5 . . ?
H02E C02Q H02F 109.5 . . ?
C117 C118 C119 121.1(7) . . ?
C117 C118 H118 119.4 . . ?
C119 C118 H118 119.4 . . ?
C8 C7 C6 119.9(7) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
Cl4 C200 Cl2 123.7(9) . . ?
Cl3 C200 Cl1 93.2(13) . . ?
Cl3 C200 H20A 113.1 . . ?
Cl1 C200 H20A 113.1 . . ?
Cl3 C200 H20B 113.1 . . ?
Cl1 C200 H20B 113.1 . . ?
H20A C200 H20B 110.5 . . ?

_refine_diff_density_max         3.883
_refine_diff_density_min         -2.095
_refine_diff_density_rms         0.130

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

data_Compound_8
_database_code_depnum_ccdc_archive 'CCDC 1919343'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2019-05-28 deposited with the CCDC.	2019-07-23 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         'C72 H67 Au B N6 O2 P3 Se W'
_chemical_formula_sum            'C72 H67 Au B N6 O2 P3 Se W'
_chemical_formula_weight         1611.81

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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.7862(3)
_cell_length_b                   25.8754(7)
_cell_length_c                   19.8758(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.188(2)
_cell_angle_gamma                90
_cell_volume                     6955.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    8292
_cell_measurement_theta_min      3.5440
_cell_measurement_theta_max      27.6210

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_F_000             3176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    4.399
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83675
_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 16.2595
_diffrn_reflns_number            25468
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.400
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             13437
_reflns_number_gt                10365
_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 2014/5 (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)+(0.0181P)²+43.5723P] 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         13437
_refine_ls_number_parameters     800
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1057
_refine_ls_wR_factor_gt          0.0971
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.090
_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 0.20925(2) 0.55946(2) 0.27839(2) 0.02214(8) Uani 1 1 d . . . . .
W1 W 0.29470(3) 0.77493(2) 0.31815(2) 0.03198(10) Uani 1 1 d . . . . .
Se1 Se 0.14561(6) 0.66231(3) 0.25914(4) 0.0364(2) Uani 1 1 d . . . . .
P1 P 0.38236(13) 0.54069(7) 0.29717(9) 0.0193(4) Uani 1 1 d . . . . .
P2 P 0.11938(13) 0.54053(7) 0.37027(9) 0.0200(4) Uani 1 1 d . . . . .
P3 P 0.12069(14) 0.54322(8) 0.16207(9) 0.0246(4) Uani 1 1 d . . . . .
N5 N 0.4470(5) 0.7559(2) 0.3053(3) 0.0300(15) Uani 1 1 d . . . . .
N3 N 0.3609(5) 0.7593(2) 0.4280(3) 0.0320(16) Uani 1 1 d . . . . .
C37 C 0.1804(5) 0.5591(3) 0.4574(3) 0.0226(16) Uani 1 1 d . . . . .
N1 N 0.3656(5) 0.8536(3) 0.3452(3) 0.0318(16) Uani 1 1 d . . . . .
C19 C 0.4594(5) 0.5695(3) 0.3725(3) 0.0218(16) Uani 1 1 d . . . . .
N6 N 0.5289(5) 0.7726(2) 0.3516(3) 0.0314(16) Uani 1 1 d . . . . .
C49 C 0.0991(5) 0.4715(3) 0.3754(3) 0.0223(16) Uani 1 1 d . . . . .
C1 C 0.2290(5) 0.7122(4) 0.2925(3) 0.035(2) Uani 1 1 d . . . . .
C55 C 0.1766(5) 0.5671(3) 0.0927(3) 0.0230(16) Uani 1 1 d . . . . .
C72 C 0.1858(6) 0.4425(3) 0.1682(3) 0.0293(18) Uani 1 1 d . . . . .
H72 H 0.245314 0.457020 0.190133 0.035 Uiso 1 1 calc R U . . .
C31 C 0.4028(5) 0.4710(3) 0.3053(3) 0.0198(16) Uani 1 1 d . . . . .
N2 N 0.4593(5) 0.8569(3) 0.3852(3) 0.0316(16) Uani 1 1 d . . . . .
C42 C 0.2823(5) 0.5653(3) 0.4721(3) 0.0252(17) Uani 1 1 d . . . . .
H42 H 0.318875 0.559017 0.438251 0.030 Uiso 1 1 calc R U . . .
C61 C -0.0034(6) 0.5708(3) 0.1371(4) 0.0328(19) Uani 1 1 d . U . . .
C67 C 0.1046(5) 0.4744(3) 0.1452(3) 0.0239(17) Uani 1 1 d . . . . .
C36 C 0.3388(6) 0.4409(3) 0.3342(4) 0.0305(18) Uani 1 1 d . . . . .
H36 H 0.290572 0.457315 0.353325 0.037 Uiso 1 1 calc R U . . .
N4 N 0.4542(5) 0.7771(2) 0.4566(3) 0.0309(15) Uani 1 1 d . . . . .
C25 C 0.4556(5) 0.5583(3) 0.2323(3) 0.0238(16) Uani 1 1 d . . . . .
C24 C 0.5299(5) 0.5415(3) 0.4178(4) 0.0295(18) Uani 1 1 d . . . . .
H24 H 0.534523 0.505932 0.412985 0.035 Uiso 1 1 calc R U . . .
C43 C -0.0052(5) 0.5679(3) 0.3663(3) 0.0280(18) Uani 1 1 d . . . . .
C20 C 0.4528(5) 0.6226(3) 0.3814(3) 0.0271(18) Uani 1 1 d . . . . .
H20 H 0.404512 0.641601 0.352586 0.033 Uiso 1 1 calc R U . . .
C30 C 0.4171(5) 0.5501(3) 0.1640(4) 0.0296(19) Uani 1 1 d . . . . .
H30 H 0.354275 0.535814 0.151551 0.035 Uiso 1 1 calc R U . . .
C5 C 0.3361(6) 0.9031(3) 0.3319(4) 0.035(2) Uani 1 1 d . . . . .
O2 O 0.2070(6) 0.7995(3) 0.1640(4) 0.078(2) Uani 1 1 d . . . . .
C29 C 0.4694(7) 0.5624(4) 0.1133(4) 0.042(2) Uani 1 1 d . . . . .
H29 H 0.441373 0.557283 0.067363 0.050 Uiso 1 1 calc R U . . .
C54 C 0.0590(6) 0.4456(3) 0.3149(4) 0.038(2) Uani 1 1 d . . . . .
H54 H 0.043021 0.463993 0.274107 0.046 Uiso 1 1 calc R U . . .
C44 C -0.0156(6) 0.6210(3) 0.3717(4) 0.034(2) Uani 1 1 d . . . . .
H44 H 0.040013 0.641994 0.375960 0.041 Uiso 1 1 calc R U . . .
C4 C 0.2360(6) 0.9150(3) 0.2901(4) 0.042(2) Uani 1 1 d . . . . .
H4A H 0.228776 0.898420 0.246215 0.063 Uiso 1 1 calc R U . . .
H4B H 0.229107 0.951697 0.283816 0.063 Uiso 1 1 calc R U . . .
H4C H 0.185982 0.902535 0.313562 0.063 Uiso 1 1 calc R U . . .
C23 C 0.5930(6) 0.5669(4) 0.4700(4) 0.045(2) Uani 1 1 d . . . . .
H23 H 0.639103 0.548059 0.500816 0.054 Uiso 1 1 calc R U . . .
C60 C 0.1928(5) 0.5365(3) 0.0381(4) 0.0309(19) Uani 1 1 d . . . . .
H60 H 0.173778 0.501932 0.036079 0.037 Uiso 1 1 calc R U . . .
C56 C 0.2100(6) 0.6181(3) 0.0946(4) 0.038(2) Uani 1 1 d . . . . .
H56 H 0.203638 0.638755 0.131777 0.045 Uiso 1 1 calc R U . . .
C48 C -0.0893(5) 0.5379(3) 0.3598(4) 0.034(2) Uani 1 1 d . . . . .
H48 H -0.084902 0.502292 0.355034 0.041 Uiso 1 1 calc R U . . .
C38 C 0.1269(6) 0.5692(3) 0.5092(3) 0.0287(18) Uani 1 1 d . . . . .
H38 H 0.058488 0.565690 0.500025 0.034 Uiso 1 1 calc R U . . .
C21 C 0.5175(6) 0.6470(3) 0.4328(4) 0.0327(19) Uani 1 1 d . . . . .
H21 H 0.513191 0.682602 0.437803 0.039 Uiso 1 1 calc R U . . .
C45 C -0.1067(7) 0.6433(4) 0.3708(4) 0.046(2) Uani 1 1 d . . . . .
H45 H -0.112090 0.679020 0.374164 0.055 Uiso 1 1 calc R U . . .
C50 C 0.1231(5) 0.4434(3) 0.4360(4) 0.0307(18) Uani 1 1 d . . . . .
H50 H 0.149007 0.460248 0.476842 0.037 Uiso 1 1 calc R U . . .
C59 C 0.2371(6) 0.5570(4) -0.0133(4) 0.041(2) Uani 1 1 d . . . . .
H59 H 0.246978 0.536091 -0.049506 0.049 Uiso 1 1 calc R U . . .
C68 C 0.0163(6) 0.4517(3) 0.1132(4) 0.034(2) Uani 1 1 d . . . . .
H68 H -0.038758 0.472307 0.097628 0.041 Uiso 1 1 calc R U . . .
C32 C 0.4776(6) 0.4453(3) 0.2802(4) 0.0306(18) Uani 1 1 d . . . . .
H32 H 0.523799 0.464286 0.262046 0.037 Uiso 1 1 calc R U . . .
C35 C 0.3433(6) 0.3877(3) 0.3362(4) 0.0339(19) Uani 1 1 d . . . . .
H35 H 0.297854 0.368487 0.354738 0.041 Uiso 1 1 calc R U . . .
C3 C 0.2425(8) 0.7923(4) 0.2211(5) 0.050(2) Uani 1 1 d . . . . .
C62 C -0.0480(6) 0.5799(3) 0.0692(4) 0.037(2) Uani 1 1 d . U . . .
H62 H -0.015384 0.569646 0.034669 0.044 Uiso 1 1 calc R U . . .
C12 C 0.4777(7) 0.7603(3) 0.5227(4) 0.040(2) Uani 1 1 d . . . . .
C22 C 0.5882(6) 0.6200(4) 0.4768(4) 0.040(2) Uani 1 1 d . . . . .
H22 H 0.632457 0.637184 0.510749 0.047 Uiso 1 1 calc R U . . .
C14 C 0.4121(6) 0.6993(4) 0.2028(4) 0.041(2) Uani 1 1 d . . . . .
H14A H 0.376908 0.672345 0.221004 0.062 Uiso 1 1 calc R U . . .
H14B H 0.449941 0.684654 0.171716 0.062 Uiso 1 1 calc R U . . .
H14C H 0.365821 0.723884 0.178740 0.062 Uiso 1 1 calc R U . . .
C10 C 0.3287(7) 0.7315(3) 0.4757(4) 0.040(2) Uani 1 1 d . . . . .
C58 C 0.2663(6) 0.6076(4) -0.0109(4) 0.045(2) Uani 1 1 d . . . . .
H58 H 0.295609 0.620924 -0.045524 0.054 Uiso 1 1 calc R U . . .
C63 C -0.1387(6) 0.6034(4) 0.0515(4) 0.046(2) Uani 1 1 d . U . . .
H63 H -0.169720 0.604820 0.005605 0.055 Uiso 1 1 calc R U . A 1
C34 C 0.4174(6) 0.3636(3) 0.3096(4) 0.036(2) Uani 1 1 d . . . . .
H34 H 0.422131 0.327739 0.310686 0.044 Uiso 1 1 calc R U . . .
C16 C 0.5828(7) 0.7231(3) 0.2763(4) 0.042(2) Uani 1 1 d . . . . .
H16 H 0.624125 0.704967 0.252915 0.051 Uiso 1 1 calc R U . . .
C6 C 0.4091(7) 0.9369(3) 0.3622(4) 0.039(2) Uani 1 1 d . . . . .
H6 H 0.406518 0.972806 0.360549 0.047 Uiso 1 1 calc R U . . .
C39 C 0.1748(6) 0.5840(3) 0.5733(4) 0.0337(19) Uani 1 1 d . . . . .
H39 H 0.138580 0.590064 0.607399 0.040 Uiso 1 1 calc R U . . .
C17 C 0.6103(6) 0.7529(3) 0.3342(4) 0.038(2) Uani 1 1 d . . . . .
C11 C 0.3992(8) 0.7313(3) 0.5357(4) 0.046(2) Uani 1 1 d . . . . .
H11 H 0.394544 0.714977 0.576588 0.055 Uiso 1 1 calc R U . . .
C7 C 0.4867(6) 0.9070(3) 0.3954(4) 0.034(2) Uani 1 1 d . . . . .
C41 C 0.3298(6) 0.5806(3) 0.5370(4) 0.0328(19) Uani 1 1 d . . . . .
H41 H 0.398116 0.584616 0.546536 0.039 Uiso 1 1 calc R U . . .
C8 C 0.5857(7) 0.9230(3) 0.4342(4) 0.046(2) Uani 1 1 d . . . . .
H8A H 0.608404 0.898263 0.469829 0.069 Uiso 1 1 calc R U . . .
H8B H 0.580809 0.956393 0.454215 0.069 Uiso 1 1 calc R U . . .
H8C H 0.631597 0.924469 0.403609 0.069 Uiso 1 1 calc R U . . .
C53 C 0.0427(7) 0.3932(4) 0.3149(4) 0.047(2) Uani 1 1 d . . . . .
H53 H 0.014763 0.376347 0.274495 0.056 Uiso 1 1 calc R U . . .
C46 C -0.1890(7) 0.6131(5) 0.3650(4) 0.055(3) Uani 1 1 d . . . . .
H46 H -0.250717 0.627854 0.364161 0.066 Uiso 1 1 calc R U . . .
C71 C 0.1788(6) 0.3900(3) 0.1587(4) 0.037(2) Uani 1 1 d . . . . .
H71 H 0.233676 0.369175 0.173977 0.045 Uiso 1 1 calc R U . . .
C70 C 0.0920(7) 0.3682(4) 0.1269(4) 0.041(2) Uani 1 1 d . . . . .
H70 H 0.087833 0.332597 0.120447 0.050 Uiso 1 1 calc R U . . .
C18 C 0.7128(7) 0.7623(4) 0.3755(5) 0.058(3) Uani 1 1 d . . . . .
H18A H 0.716964 0.796932 0.393198 0.087 Uiso 1 1 calc R U . . .
H18B H 0.760580 0.757735 0.346758 0.087 Uiso 1 1 calc R U . . .
H18C H 0.725924 0.738231 0.412948 0.087 Uiso 1 1 calc R U . . .
B1 B 0.5137(8) 0.8071(4) 0.4122(5) 0.037(2) Uani 1 1 d . . . . .
H1 H 0.578377 0.816074 0.439848 0.045 Uiso 1 1 calc R U . . .
C15 C 0.4802(7) 0.7259(3) 0.2602(4) 0.037(2) Uani 1 1 d . . . . .
C33 C 0.4836(6) 0.3917(3) 0.2820(4) 0.037(2) Uani 1 1 d . . . . .
H33 H 0.532844 0.374985 0.264355 0.044 Uiso 1 1 calc R U . . .
C9 C 0.2287(7) 0.7066(4) 0.4636(5) 0.049(2) Uani 1 1 d . . . . .
H9A H 0.178593 0.732611 0.452374 0.073 Uiso 1 1 calc R U . . .
H9B H 0.220046 0.688702 0.504404 0.073 Uiso 1 1 calc R U . . .
H9C H 0.223353 0.682407 0.426435 0.073 Uiso 1 1 calc R U . . .
C13 C 0.5750(8) 0.7725(4) 0.5675(4) 0.061(3) Uani 1 1 d . . . . .
H13A H 0.627285 0.763677 0.543880 0.091 Uiso 1 1 calc R U . . .
H13B H 0.582241 0.752818 0.609105 0.091 Uiso 1 1 calc R U . . .
H13C H 0.578129 0.808676 0.578135 0.091 Uiso 1 1 calc R U . . .
C51 C 0.1086(6) 0.3899(3) 0.4359(4) 0.041(2) Uani 1 1 d . . . . .
H51 H 0.126078 0.371031 0.476208 0.049 Uiso 1 1 calc R U . . .
C57 C 0.2523(6) 0.6391(4) 0.0428(4) 0.043(2) Uani 1 1 d . . . . .
H57 H 0.271030 0.673658 0.044156 0.051 Uiso 1 1 calc R U . . .
C47 C -0.1792(6) 0.5602(5) 0.3605(5) 0.051(3) Uani 1 1 d . . . . .
H47 H -0.234663 0.539245 0.357735 0.061 Uiso 1 1 calc R U . . .
C52 C 0.0684(7) 0.3656(3) 0.3759(5) 0.051(3) Uani 1 1 d . . . . .
H52 H 0.058049 0.330126 0.375837 0.062 Uiso 1 1 calc R U . . .
C40 C 0.2761(6) 0.5901(3) 0.5876(4) 0.034(2) Uani 1 1 d . . . . .
H40 H 0.308013 0.600446 0.631059 0.041 Uiso 1 1 calc R U . . .
C26 C 0.5496(6) 0.5787(4) 0.2491(4) 0.053(3) Uani 1 1 d . . . . .
H26 H 0.577643 0.584838 0.294859 0.063 Uiso 1 1 calc R U . . .
C27 C 0.6017(8) 0.5897(5) 0.1995(5) 0.070(4) Uani 1 1 d . . . . .
H27 H 0.665403 0.602872 0.211995 0.084 Uiso 1 1 calc R U . . .
C28 C 0.5628(8) 0.5821(4) 0.1318(5) 0.050(3) Uani 1 1 d . . . . .
H28 H 0.599377 0.590264 0.098515 0.059 Uiso 1 1 calc R U . . .
C69 C 0.0098(6) 0.3989(3) 0.1044(4) 0.039(2) Uani 1 1 d . . . . .
H69 H -0.049682 0.383910 0.083269 0.046 Uiso 1 1 calc R U . . .
C2 C 0.1649(8) 0.7939(4) 0.3349(6) 0.054(3) Uani 1 1 d . . . . .
O1 O 0.0856(6) 0.8011(3) 0.3443(5) 0.100(3) Uani 1 1 d . . . . .
C66A C -0.0504(8) 0.5924(6) 0.1871(6) 0.038(3) Uani 0.760(13) 1 d . U P B 1
H66A H -0.021014 0.588954 0.233099 0.046 Uiso 0.760(13) 1 calc R U P B 1
C65A C -0.1409(8) 0.6191(6) 0.1694(6) 0.049(3) Uani 0.760(13) 1 d . U P B 1
H65A H -0.170957 0.632571 0.203652 0.058 Uiso 0.760(13) 1 calc R U P B 1
C64A C -0.1850(10) 0.6252(6) 0.1014(8) 0.046(4) Uani 0.760(13) 1 d . U P B 1
H64A H -0.243979 0.643391 0.088991 0.055 Uiso 0.760(13) 1 calc R U P B 1
C66B C -0.062(3) 0.5596(19) 0.1818(19) 0.038(3) Uani 0.240(13) 1 d . U P B 2
H66B H -0.038918 0.540136 0.220927 0.046 Uiso 0.240(13) 1 calc R U P B 2
C65B C -0.156(3) 0.578(2) 0.167(2) 0.049(3) Uani 0.240(13) 1 d . U P B 2
H65B H -0.195433 0.577171 0.200345 0.058 Uiso 0.240(13) 1 calc R U P B 2
C64B C -0.192(4) 0.5980(19) 0.103(3) 0.046(4) Uani 0.240(13) 1 d . U P B 2
H64B H -0.257743 0.608800 0.094097 0.055 Uiso 0.240(13) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.3927(18) . ?
Au1 P3 2.4326(17) . ?
Au1 P2 2.4470(18) . ?
Au1 Se1 2.8051(9) . ?
W1 C1 1.879(9) . ?
W1 C2 1.945(11) . ?
W1 C3 1.976(9) . ?
W1 N5 2.218(7) . ?
W1 N3 2.233(6) . ?
W1 N1 2.278(7) . ?
Se1 C1 1.770(9) . ?
P1 C19 1.818(7) . ?
P1 C31 1.826(7) . ?
P1 C25 1.843(7) . ?
P2 C49 1.815(8) . ?
P2 C37 1.837(7) . ?
P2 C43 1.846(7) . ?
P3 C55 1.814(7) . ?
P3 C67 1.817(7) . ?
P3 C61 1.832(8) . ?
N5 C15 1.334(10) . ?
N5 N6 1.380(8) . ?
N3 C10 1.334(10) . ?
N3 N4 1.381(9) . ?
C37 C42 1.387(10) . ?
C37 C38 1.401(10) . ?
N1 C5 1.353(10) . ?
N1 N2 1.382(9) . ?
C19 C24 1.392(10) . ?
C19 C20 1.392(10) . ?
N6 C17 1.339(10) . ?
N6 B1 1.546(11) . ?
C49 C50 1.390(10) . ?
C49 C54 1.393(10) . ?
C55 C60 1.395(10) . ?
C55 C56 1.397(10) . ?
C72 C71 1.374(11) . ?
C72 C67 1.394(10) . ?
C72 H72 0.9300 . ?
C31 C36 1.384(10) . ?
C31 C32 1.398(10) . ?
N2 C7 1.355(10) . ?
N2 B1 1.534(11) . ?
C42 C41 1.388(10) . ?
C42 H42 0.9300 . ?
C61 C66B 1.34(4) . ?
C61 C62 1.389(10) . ?
C61 C66A 1.402(14) . ?
C67 C68 1.389(10) . ?
C36 C35 1.379(11) . ?
C36 H36 0.9300 . ?
N4 C12 1.363(9) . ?
N4 B1 1.527(11) . ?
C25 C30 1.375(9) . ?
C25 C26 1.378(10) . ?
C24 C23 1.383(11) . ?
C24 H24 0.9300 . ?
C43 C48 1.380(10) . ?
C43 C44 1.388(11) . ?
C20 C21 1.372(10) . ?
C20 H20 0.9300 . ?
C30 C29 1.385(11) . ?
C30 H30 0.9300 . ?
C5 C6 1.381(11) . ?
C5 C4 1.498(11) . ?
O2 C3 1.160(10) . ?
C29 C28 1.368(12) . ?
C29 H29 0.9300 . ?
C54 C53 1.373(12) . ?
C54 H54 0.9300 . ?
C44 C45 1.379(11) . ?
C44 H44 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C23 C22 1.385(12) . ?
C23 H23 0.9300 . ?
C60 C59 1.394(10) . ?
C60 H60 0.9300 . ?
C56 C57 1.388(11) . ?
C56 H56 0.9300 . ?
C48 C47 1.368(12) . ?
C48 H48 0.9300 . ?
C38 C39 1.371(10) . ?
C38 H38 0.9300 . ?
C21 C22 1.367(11) . ?
C21 H21 0.9300 . ?
C45 C46 1.365(13) . ?
C45 H45 0.9300 . ?
C50 C51 1.398(11) . ?
C50 H50 0.9300 . ?
C59 C58 1.368(12) . ?
C59 H59 0.9300 . ?
C68 C69 1.379(11) . ?
C68 H68 0.9300 . ?
C32 C33 1.390(11) . ?
C32 H32 0.9300 . ?
C35 C34 1.386(11) . ?
C35 H35 0.9300 . ?
C62 C63 1.373(11) . ?
C62 H62 0.9300 . ?
C12 C11 1.381(12) . ?
C12 C13 1.492(12) . ?
C22 H22 0.9300 . ?
C14 C15 1.497(11) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C10 C11 1.384(12) . ?
C10 C9 1.499(12) . ?
C58 C57 1.386(12) . ?
C58 H58 0.9300 . ?
C63 C64B 1.39(6) . ?
C63 C64A 1.398(18) . ?
C63 H63 0.9300 . ?
C34 C33 1.362(11) . ?
C34 H34 0.9300 . ?
C16 C17 1.374(12) . ?
C16 C15 1.390(12) . ?
C16 H16 0.9300 . ?
C6 C7 1.379(11) . ?
C6 H6 0.9300 . ?
C39 C40 1.379(11) . ?
C39 H39 0.9300 . ?
C17 C18 1.510(12) . ?
C11 H11 0.9300 . ?
C7 C8 1.490(11) . ?
C41 C40 1.381(11) . ?
C41 H41 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C53 C52 1.392(13) . ?
C53 H53 0.9300 . ?
C46 C47 1.380(14) . ?
C46 H46 0.9300 . ?
C71 C70 1.363(11) . ?
C71 H71 0.9300 . ?
C70 C69 1.385(12) . ?
C70 H70 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
B1 H1 0.9800 . ?
C33 H33 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C51 C52 1.365(12) . ?
C51 H51 0.9300 . ?
C57 H57 0.9300 . ?
C47 H47 0.9300 . ?
C52 H52 0.9300 . ?
C40 H40 0.9300 . ?
C26 C27 1.359(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.362(13) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C69 H69 0.9300 . ?
C2 O1 1.159(11) . ?
C66A C65A 1.411(16) . ?
C66A H66A 0.9300 . ?
C65A C64A 1.381(18) . ?
C65A H65A 0.9300 . ?
C64A H64A 0.9300 . ?
C66B C65B 1.36(5) . ?
C66B H66B 0.9300 . ?
C65B C64B 1.37(6) . ?
C65B H65B 0.9300 . ?
C64B H64B 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
P1 Au1 P3 114.50(6) . . ?
P1 Au1 P2 118.50(6) . . ?
P3 Au1 P2 116.19(6) . . ?
P1 Au1 Se1 119.34(5) . . ?
P3 Au1 Se1 87.03(5) . . ?
P2 Au1 Se1 95.82(5) . . ?
C1 W1 C2 81.5(4) . . ?
C1 W1 C3 82.3(3) . . ?
C2 W1 C3 86.4(4) . . ?
C1 W1 N5 101.2(3) . . ?
C2 W1 N5 176.3(3) . . ?
C3 W1 N5 96.4(3) . . ?
C1 W1 N3 101.1(3) . . ?
C2 W1 N3 95.3(4) . . ?
C3 W1 N3 176.3(3) . . ?
N5 W1 N3 81.7(2) . . ?
C1 W1 N1 176.3(3) . . ?
C2 W1 N1 95.8(3) . . ?
C3 W1 N1 94.9(3) . . ?
N5 W1 N1 81.5(2) . . ?
N3 W1 N1 81.7(2) . . ?
C1 Se1 Au1 118.6(2) . . ?
C19 P1 C31 106.0(3) . . ?
C19 P1 C25 99.4(3) . . ?
C31 P1 C25 102.1(3) . . ?
C19 P1 Au1 116.8(2) . . ?
C31 P1 Au1 110.2(2) . . ?
C25 P1 Au1 120.4(2) . . ?
C49 P2 C37 104.6(3) . . ?
C49 P2 C43 103.2(4) . . ?
C37 P2 C43 101.0(3) . . ?
C49 P2 Au1 110.2(2) . . ?
C37 P2 Au1 116.5(2) . . ?
C43 P2 Au1 119.6(2) . . ?
C55 P3 C67 104.3(3) . . ?
C55 P3 C61 100.0(3) . . ?
C67 P3 C61 105.0(4) . . ?
C55 P3 Au1 117.1(2) . . ?
C67 P3 Au1 111.4(2) . . ?
C61 P3 Au1 117.4(3) . . ?
C15 N5 N6 106.7(7) . . ?
C15 N5 W1 131.5(6) . . ?
N6 N5 W1 121.6(5) . . ?
C10 N3 N4 107.4(6) . . ?
C10 N3 W1 131.6(6) . . ?
N4 N3 W1 120.9(5) . . ?
C42 C37 C38 118.7(6) . . ?
C42 C37 P2 119.2(5) . . ?
C38 C37 P2 122.1(5) . . ?
C5 N1 N2 105.5(6) . . ?
C5 N1 W1 134.4(6) . . ?
N2 N1 W1 120.1(5) . . ?
C24 C19 C20 119.0(7) . . ?
C24 C19 P1 122.9(6) . . ?
C20 C19 P1 117.8(5) . . ?
C17 N6 N5 109.1(6) . . ?
C17 N6 B1 132.0(7) . . ?
N5 N6 B1 118.9(7) . . ?
C50 C49 C54 118.9(7) . . ?
C50 C49 P2 123.4(6) . . ?
C54 C49 P2 117.7(6) . . ?
Se1 C1 W1 167.2(5) . . ?
C60 C55 C56 117.1(7) . . ?
C60 C55 P3 123.6(6) . . ?
C56 C55 P3 119.2(6) . . ?
C71 C72 C67 120.7(7) . . ?
C71 C72 H72 119.7 . . ?
C67 C72 H72 119.7 . . ?
C36 C31 C32 117.0(7) . . ?
C36 C31 P1 119.6(6) . . ?
C32 C31 P1 123.4(6) . . ?
C7 N2 N1 110.3(7) . . ?
C7 N2 B1 130.4(7) . . ?
N1 N2 B1 119.2(6) . . ?
C37 C42 C41 120.3(7) . . ?
C37 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C66B C61 C62 118.0(18) . . ?
C62 C61 C66A 116.3(8) . . ?
C66B C61 P3 112.7(19) . . ?
C62 C61 P3 122.9(6) . . ?
C66A C61 P3 119.9(7) . . ?
C68 C67 C72 118.5(7) . . ?
C68 C67 P3 124.3(6) . . ?
C72 C67 P3 117.2(5) . . ?
C35 C36 C31 123.1(7) . . ?
C35 C36 H36 118.5 . . ?
C31 C36 H36 118.5 . . ?
C12 N4 N3 108.5(7) . . ?
C12 N4 B1 131.8(8) . . ?
N3 N4 B1 119.6(6) . . ?
C30 C25 C26 117.6(7) . . ?
C30 C25 P1 119.5(5) . . ?
C26 C25 P1 122.8(5) . . ?
C23 C24 C19 119.9(8) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
C48 C43 C44 117.8(7) . . ?
C48 C43 P2 123.1(7) . . ?
C44 C43 P2 119.0(6) . . ?
C21 C20 C19 120.0(7) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C25 C30 C29 121.8(7) . . ?
C25 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
N1 C5 C6 110.3(8) . . ?
N1 C5 C4 120.9(7) . . ?
C6 C5 C4 128.8(8) . . ?
C28 C29 C30 119.1(7) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C53 C54 C49 120.8(8) . . ?
C53 C54 H54 119.6 . . ?
C49 C54 H54 119.6 . . ?
C45 C44 C43 121.4(8) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C24 C23 C22 120.6(8) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C59 C60 C55 120.9(8) . . ?
C59 C60 H60 119.6 . . ?
C55 C60 H60 119.6 . . ?
C57 C56 C55 122.2(8) . . ?
C57 C56 H56 118.9 . . ?
C55 C56 H56 118.9 . . ?
C47 C48 C43 120.6(9) . . ?
C47 C48 H48 119.7 . . ?
C43 C48 H48 119.7 . . ?
C39 C38 C37 120.5(7) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C22 C21 C20 121.4(8) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C46 C45 C44 120.1(9) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C49 C50 C51 120.4(7) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C58 C59 C60 120.4(8) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C69 C68 C67 120.5(8) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C33 C32 C31 120.6(7) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C36 C35 C34 118.1(8) . . ?
C36 C35 H35 121.0 . . ?
C34 C35 H35 121.0 . . ?
O2 C3 W1 174.9(9) . . ?
C63 C62 C61 122.2(8) . . ?
C63 C62 H62 118.9 . . ?
C61 C62 H62 118.9 . . ?
N4 C12 C11 107.8(8) . . ?
N4 C12 C13 121.7(8) . . ?
C11 C12 C13 130.5(8) . . ?
C21 C22 C23 119.1(7) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C10 C11 109.8(8) . . ?
N3 C10 C9 122.8(8) . . ?
C11 C10 C9 127.3(8) . . ?
C59 C58 C57 120.5(8) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
C62 C63 C64B 111(2) . . ?
C62 C63 C64A 121.0(9) . . ?
C62 C63 H63 119.5 . . ?
C64A C63 H63 119.5 . . ?
C33 C34 C35 120.9(8) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C17 C16 C15 105.5(8) . . ?
C17 C16 H16 127.2 . . ?
C15 C16 H16 127.2 . . ?
C7 C6 C5 106.6(8) . . ?
C7 C6 H6 126.7 . . ?
C5 C6 H6 126.7 . . ?
C38 C39 C40 120.6(8) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
N6 C17 C16 108.7(8) . . ?
N6 C17 C18 122.7(8) . . ?
C16 C17 C18 128.6(9) . . ?
C12 C11 C10 106.4(7) . . ?
C12 C11 H11 126.8 . . ?
C10 C11 H11 126.8 . . ?
N2 C7 C6 107.3(7) . . ?
N2 C7 C8 122.9(8) . . ?
C6 C7 C8 129.8(8) . . ?
C40 C41 C42 120.3(7) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C54 C53 C52 119.4(8) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C45 C46 C47 118.9(9) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C70 C71 C72 120.3(8) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 H71 119.8 . . ?
C71 C70 C69 120.2(8) . . ?
C71 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 B1 N2 110.4(8) . . ?
N4 B1 N6 108.9(7) . . ?
N2 B1 N6 110.1(7) . . ?
N4 B1 H1 109.1 . . ?
N2 B1 H1 109.1 . . ?
N6 B1 H1 109.1 . . ?
N5 C15 C16 110.0(8) . . ?
N5 C15 C14 122.3(8) . . ?
C16 C15 C14 127.7(8) . . ?
C34 C33 C32 120.2(8) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C52 C51 C50 119.4(8) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
C58 C57 C56 118.8(8) . . ?
C58 C57 H57 120.6 . . ?
C56 C57 H57 120.6 . . ?
C48 C47 C46 121.2(9) . . ?
C48 C47 H47 119.4 . . ?
C46 C47 H47 119.4 . . ?
C51 C52 C53 121.0(8) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C39 C40 C41 119.6(7) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C27 C26 C25 120.6(8) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 121.7(9) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C27 C28 C29 119.2(8) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C68 C69 C70 119.9(8) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 H69 120.1 . . ?
O1 C2 W1 174.6(9) . . ?
C61 C66A C65A 121.8(10) . . ?
C61 C66A H66A 119.1 . . ?
C65A C66A H66A 119.1 . . ?
C64A C65A C66A 120.0(12) . . ?
C64A C65A H65A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C65A C64A C63 118.3(11) . . ?
C65A C64A H64A 120.9 . . ?
C63 C64A H64A 120.9 . . ?
C61 C66B C65B 117(3) . . ?
C61 C66B H66B 121.4 . . ?
C65B C66B H66B 121.4 . . ?
C66B C65B C64B 119(4) . . ?
C66B C65B H65B 120.4 . . ?
C64B C65B H65B 120.4 . . ?
C65B C64B C63 125(4) . . ?
C65B C64B H64B 117.4 . . ?
C63 C64B H64B 117.4 . . ?

_refine_diff_density_max         1.220
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.154


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

data_Compound_6
_database_code_depnum_ccdc_archive 'CCDC 1919341'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2019-05-28 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H73 Ag B N8 O2 P3 Se W'
_chemical_formula_sum            'C76 H73 Ag B N8 O2 P3 Se W'
_chemical_formula_weight         1604.82

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'
Ag Ag -0.8971 1.1015 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.9218(3)
_cell_length_b                   25.7404(5)
_cell_length_c                   19.9769(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.064(2)
_cell_angle_gamma                90
_cell_volume                     7025.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    9033
_cell_measurement_theta_min      3.7310
_cell_measurement_theta_max      27.7190

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_F_000             3224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.041
_exptl_absorpt_coefficient_mu    2.553
_shelx_estimated_absorpt_T_min   0.643
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85677
_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 16.2595
_diffrn_reflns_number            26405
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.332
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             13523
_reflns_number_gt                10582
_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 2014/5 (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)+(0.0336P)²+16.3825P] 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         13523
_refine_ls_number_parameters     842
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1013
_refine_ls_wR_factor_gt          0.0910
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.69879(2) 0.77586(2) 0.68270(2) 0.02752(7) Uani 1 1 d . . . . .
Ag1 Ag 0.78786(3) 0.56709(2) 0.72251(2) 0.02093(9) Uani 1 1 d . . . . .
Se1 Se 0.85356(4) 0.66546(2) 0.74271(3) 0.03321(14) Uani 1 1 d . . . . .
P2 P 0.87928(9) 0.54350(5) 0.84209(6) 0.0235(3) Uani 1 1 d . . . . .
P3 P 0.88297(9) 0.54112(5) 0.62795(6) 0.0207(3) Uani 1 1 d . . . . .
P1 P 0.61081(9) 0.54108(5) 0.70233(6) 0.0204(3) Uani 1 1 d . . . . .
N3 N 0.5480(3) 0.75493(17) 0.6920(2) 0.0310(10) Uani 1 1 d . . . . .
N5 N 0.6390(3) 0.76030(16) 0.5734(2) 0.0278(10) Uani 1 1 d . . . . .
N1 N 0.6278(3) 0.85483(16) 0.6550(2) 0.0271(10) Uani 1 1 d . . . . .
N6 N 0.5482(3) 0.77755(16) 0.5427(2) 0.0295(10) Uani 1 1 d . . . . .
O2 O 0.7754(4) 0.79974(19) 0.8369(2) 0.0689(15) Uani 1 1 d . . . . .
N2 N 0.5367(3) 0.85724(16) 0.6138(2) 0.0295(10) Uani 1 1 d . . . . .
N4 N 0.4687(3) 0.77203(17) 0.6452(2) 0.0321(11) Uani 1 1 d . . . . .
C43 C 0.8964(4) 0.4742(2) 0.8578(2) 0.0259(11) Uani 1 1 d . . . . .
C1 C 0.7673(4) 0.7146(2) 0.7088(3) 0.0293(12) Uani 1 1 d . . . . .
C61 C 0.9008(3) 0.47116(19) 0.6232(3) 0.0228(11) Uani 1 1 d . . . . .
C31 C 0.5973(3) 0.47044(18) 0.6953(2) 0.0218(11) Uani 1 1 d . . . . .
C3 C 0.7445(5) 0.7924(2) 0.7800(3) 0.0435(15) Uani 1 1 d . . . . .
C55 C 0.8221(4) 0.55999(18) 0.5424(2) 0.0207(10) Uani 1 1 d . . . . .
C19 C 0.5354(3) 0.56796(19) 0.6260(2) 0.0222(11) Uani 1 1 d . . . . .
C60 C 0.7213(4) 0.5666(2) 0.5298(3) 0.0270(12) Uani 1 1 d . . . . .
H60 H 0.686992 0.560254 0.564606 0.032 Uiso 1 1 calc R U . . .
C14 C 0.7730(4) 0.7087(2) 0.5402(3) 0.0400(14) Uani 1 1 d . . . . .
H14A H 0.821833 0.734849 0.554425 0.060 Uiso 1 1 calc R U . . .
H14B H 0.785340 0.691929 0.499776 0.060 Uiso 1 1 calc R U . . .
H14C H 0.775575 0.683410 0.575885 0.060 Uiso 1 1 calc R U . . .
C25 C 0.5366(3) 0.55762(19) 0.7660(2) 0.0232(11) Uani 1 1 d . . . . .
C4 C 0.7531(4) 0.9170(2) 0.7128(3) 0.0413(15) Uani 1 1 d . . . . .
H4A H 0.763376 0.895788 0.753088 0.062 Uiso 1 1 calc R U . . .
H4B H 0.754397 0.952960 0.725547 0.062 Uiso 1 1 calc R U . . .
H4C H 0.803928 0.910325 0.687531 0.062 Uiso 1 1 calc R U . . .
C24 C 0.4676(4) 0.5394(2) 0.5805(3) 0.0303(12) Uani 1 1 d . . . . .
H24 H 0.463309 0.503690 0.586048 0.036 Uiso 1 1 calc R U . . .
C10 C 0.5139(4) 0.7243(2) 0.7362(3) 0.0341(13) Uani 1 1 d . . . . .
C44 C 0.8164(4) 0.4420(2) 0.8351(3) 0.0316(13) Uani 1 1 d . . . . .
H44 H 0.757111 0.456452 0.813905 0.038 Uiso 1 1 calc R U . . .
C67 C 1.0063(4) 0.5667(2) 0.6310(2) 0.0248(11) Uani 1 1 d . . . . .
O1 O 0.9062(3) 0.8089(2) 0.6629(3) 0.0790(17) Uani 1 1 d . . . . .
C66 C 0.8775(4) 0.4424(2) 0.5629(3) 0.0314(12) Uani 1 1 d . . . . .
H66 H 0.851491 0.458778 0.521987 0.038 Uiso 1 1 calc R U . . .
C15 C 0.6752(4) 0.7330(2) 0.5258(3) 0.0329(13) Uani 1 1 d . . . . .
C36 C 0.6662(4) 0.4424(2) 0.6690(3) 0.0321(13) Uani 1 1 d . . . . .
H36 H 0.715082 0.459976 0.652312 0.039 Uiso 1 1 calc R U . . .
C56 C 0.8714(4) 0.5697(2) 0.4895(3) 0.0286(12) Uani 1 1 d . . . . .
H56 H 0.938881 0.565429 0.496400 0.034 Uiso 1 1 calc R U . . .
C30 C 0.5778(4) 0.5543(2) 0.8344(3) 0.0303(12) Uani 1 1 d . . . . .
H30 H 0.642356 0.543272 0.847557 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5833(4) 0.9379(2) 0.6377(3) 0.0343(13) Uani 1 1 d . . . . .
H6 H 0.584651 0.973984 0.639233 0.041 Uiso 1 1 calc R U . . .
C49 C 1.0006(4) 0.5720(2) 0.8653(3) 0.0279(12) Uani 1 1 d . . . . .
C20 C 0.5417(4) 0.6215(2) 0.6166(3) 0.0270(11) Uani 1 1 d . . . . .
H20 H 0.587779 0.641007 0.646065 0.032 Uiso 1 1 calc R U . . .
C37 C 0.8230(3) 0.56609(19) 0.9126(3) 0.0239(11) Uani 1 1 d . . . . .
C2 C 0.8283(5) 0.7983(2) 0.6690(3) 0.0429(15) Uani 1 1 d . . . . .
C5 C 0.6559(4) 0.9043(2) 0.6695(3) 0.0328(13) Uani 1 1 d . . . . .
C21 C 0.4792(4) 0.6455(2) 0.5633(3) 0.0354(13) Uani 1 1 d . . . . .
H21 H 0.482478 0.681287 0.557579 0.042 Uiso 1 1 calc R U . . .
C9 C 0.5792(5) 0.6979(2) 0.7935(3) 0.0438(15) Uani 1 1 d . . . . .
H9A H 0.626716 0.677583 0.776012 0.066 Uiso 1 1 calc R U . . .
H9B H 0.541143 0.675680 0.816787 0.066 Uiso 1 1 calc R U . . .
H9C H 0.612200 0.723483 0.824686 0.066 Uiso 1 1 calc R U . . .
C68 C 1.0882(4) 0.5351(2) 0.6354(3) 0.0365(14) Uani 1 1 d . . . . .
H68 H 1.081575 0.499220 0.637617 0.044 Uiso 1 1 calc R U . . .
C54 C 1.0451(4) 0.5821(2) 0.9324(3) 0.0342(13) Uani 1 1 d . . . . .
H54 H 1.014189 0.571855 0.967587 0.041 Uiso 1 1 calc R U . . .
C22 C 0.4125(4) 0.6167(2) 0.5191(3) 0.0395(14) Uani 1 1 d . . . . .
H22 H 0.370902 0.633068 0.483278 0.047 Uiso 1 1 calc R U . . .
C38 C 0.7911(4) 0.6176(2) 0.9102(3) 0.0303(12) Uani 1 1 d . . . . .
H38 H 0.799022 0.638647 0.873818 0.036 Uiso 1 1 calc R U . . .
C35 C 0.6637(4) 0.3887(2) 0.6673(3) 0.0365(13) Uani 1 1 d . . . . .
H35 H 0.710456 0.370473 0.649174 0.044 Uiso 1 1 calc R U . . .
C72 C 1.0180(4) 0.6203(2) 0.6271(3) 0.0322(13) Uani 1 1 d . . . . .
H72 H 0.964125 0.642075 0.624426 0.039 Uiso 1 1 calc R U . . .
C29 C 0.5244(4) 0.5671(2) 0.8838(3) 0.0358(14) Uani 1 1 d . . . . .
H29 H 0.553603 0.565657 0.929742 0.043 Uiso 1 1 calc R U . . .
C62 C 0.9390(4) 0.4456(2) 0.6837(3) 0.0345(13) Uani 1 1 d . . . . .
H62 H 0.953533 0.464323 0.724193 0.041 Uiso 1 1 calc R U . . .
C42 C 0.8054(4) 0.5346(2) 0.9649(3) 0.0311(12) Uani 1 1 d . . . . .
H42 H 0.823582 0.499744 0.966044 0.037 Uiso 1 1 calc R U . . .
C45 C 0.8243(4) 0.3889(2) 0.8439(3) 0.0393(14) Uani 1 1 d . . . . .
H45 H 0.770180 0.367794 0.829093 0.047 Uiso 1 1 calc R U . . .
C57 C 0.8206(4) 0.5857(2) 0.4265(3) 0.0333(13) Uani 1 1 d . . . . .
H57 H 0.854270 0.592388 0.391520 0.040 Uiso 1 1 calc R U . . .
C46 C 0.9119(5) 0.3673(2) 0.8744(3) 0.0410(15) Uani 1 1 d . . . . .
H46 H 0.917080 0.331443 0.880208 0.049 Uiso 1 1 calc R U . . .
C23 C 0.4066(4) 0.5635(2) 0.5271(3) 0.0396(14) Uani 1 1 d . . . . .
H23 H 0.361648 0.544166 0.496648 0.047 Uiso 1 1 calc R U . . .
C48 C 0.9848(4) 0.4517(2) 0.8884(3) 0.0336(13) Uani 1 1 d . . . . .
H48 H 1.039263 0.472541 0.903498 0.040 Uiso 1 1 calc R U . . .
C39 C 0.7476(4) 0.6377(2) 0.9615(3) 0.0373(14) Uani 1 1 d . . . . .
H39 H 0.728767 0.672404 0.960538 0.045 Uiso 1 1 calc R U . . .
C7 C 0.5097(4) 0.9075(2) 0.6040(3) 0.0338(13) Uani 1 1 d . . . . .
C34 C 0.5927(5) 0.3623(2) 0.6921(3) 0.0399(14) Uani 1 1 d . . . . .
H34 H 0.592012 0.326179 0.691847 0.048 Uiso 1 1 calc R U . . .
C33 C 0.5217(4) 0.3896(2) 0.7176(3) 0.0404(14) Uani 1 1 d . . . . .
H33 H 0.472795 0.371765 0.733960 0.048 Uiso 1 1 calc R U . . .
C59 C 0.6709(4) 0.5822(2) 0.4668(3) 0.0319(13) Uani 1 1 d . . . . .
H59 H 0.603330 0.586338 0.459162 0.038 Uiso 1 1 calc R U . . .
C40 C 0.7323(4) 0.6056(3) 1.0142(3) 0.0414(15) Uani 1 1 d . . . . .
H40 H 0.702708 0.618697 1.048589 0.050 Uiso 1 1 calc R U . . .
C17 C 0.5273(4) 0.7610(2) 0.4771(3) 0.0346(13) Uani 1 1 d . . . . .
C32 C 0.5237(4) 0.4434(2) 0.7188(3) 0.0317(13) Uani 1 1 d . . . . .
H32 H 0.475444 0.461565 0.735326 0.038 Uiso 1 1 calc R U . . .
C58 C 0.7216(4) 0.5918(2) 0.4153(3) 0.0325(13) Uani 1 1 d . . . . .
H58 H 0.688150 0.602401 0.372635 0.039 Uiso 1 1 calc R U . . .
C41 C 0.7607(4) 0.5546(3) 1.0158(3) 0.0384(14) Uani 1 1 d . . . . .
H41 H 0.750013 0.533271 1.051187 0.046 Uiso 1 1 calc R U . . .
C28 C 0.4278(5) 0.5819(2) 0.8647(3) 0.0413(15) Uani 1 1 d . . . . .
H28 H 0.391416 0.590231 0.897739 0.050 Uiso 1 1 calc R U . . .
C11 C 0.4131(5) 0.7217(2) 0.7172(3) 0.0452(16) Uani 1 1 d . . . . .
H11 H 0.371063 0.703022 0.739105 0.054 Uiso 1 1 calc R U . . .
C70 C 1.1910(4) 0.6095(3) 0.6318(3) 0.0462(17) Uani 1 1 d . . . . .
H70 H 1.252344 0.623780 0.631573 0.055 Uiso 1 1 calc R U . . .
C8 C 0.4119(4) 0.9235(2) 0.5632(3) 0.0428(15) Uani 1 1 d . . . . .
H8A H 0.398251 0.903816 0.521595 0.064 Uiso 1 1 calc R U . . .
H8B H 0.413020 0.959832 0.552664 0.064 Uiso 1 1 calc R U . . .
H8C H 0.361944 0.916942 0.589234 0.064 Uiso 1 1 calc R U . . .
C47 C 0.9918(4) 0.3982(2) 0.8963(3) 0.0392(14) Uani 1 1 d . . . . .
H47 H 1.051018 0.383304 0.916689 0.047 Uiso 1 1 calc R U . . .
C53 C 1.1344(4) 0.6070(3) 0.9476(3) 0.0446(16) Uani 1 1 d . . . . .
H53 H 1.163847 0.612486 0.992894 0.054 Uiso 1 1 calc R U . . .
C50 C 1.0485(4) 0.5886(3) 0.8143(3) 0.0467(17) Uani 1 1 d . . . . .
H50 H 1.020693 0.581981 0.768945 0.056 Uiso 1 1 calc R U . . .
C65 C 0.8937(5) 0.3891(2) 0.5647(3) 0.0435(15) Uani 1 1 d . . . . .
H65 H 0.877812 0.369880 0.524696 0.052 Uiso 1 1 calc R U . . .
C26 C 0.4407(4) 0.5724(2) 0.7482(3) 0.0420(15) Uani 1 1 d . . . . .
H26 H 0.411590 0.574515 0.702264 0.050 Uiso 1 1 calc R U . . .
C18 C 0.4323(5) 0.7723(2) 0.4309(3) 0.0502(17) Uani 1 1 d . . . . .
H18A H 0.379612 0.758855 0.450521 0.075 Uiso 1 1 calc R U . . .
H18B H 0.431296 0.756128 0.387459 0.075 Uiso 1 1 calc R U . . .
H18C H 0.424757 0.809166 0.424897 0.075 Uiso 1 1 calc R U . . .
C69 C 1.1799(4) 0.5567(3) 0.6367(3) 0.0488(17) Uani 1 1 d . . . . .
H69 H 1.234418 0.535191 0.640853 0.059 Uiso 1 1 calc R U . . .
C71 C 1.1100(4) 0.6411(3) 0.6272(3) 0.0435(15) Uani 1 1 d . . . . .
H71 H 1.117081 0.676902 0.624039 0.052 Uiso 1 1 calc R U . . .
C63 C 0.9559(5) 0.3925(2) 0.6846(3) 0.0509(18) Uani 1 1 d . . . . .
H63 H 0.982630 0.375851 0.725278 0.061 Uiso 1 1 calc R U . . .
C52 C 1.1801(4) 0.6237(3) 0.8968(4) 0.0561(19) Uani 1 1 d . . . . .
H52 H 1.239768 0.640922 0.907576 0.067 Uiso 1 1 calc R U . . .
C16 C 0.6067(5) 0.7328(2) 0.4656(3) 0.0400(15) Uani 1 1 d . . . . .
H16 H 0.613114 0.716606 0.425015 0.048 Uiso 1 1 calc R U . . .
C12 C 0.3867(4) 0.7516(2) 0.6604(3) 0.0416(15) Uani 1 1 d . . . . .
B1 B 0.4843(5) 0.8068(2) 0.5853(3) 0.0319(14) Uani 1 1 d . . . . .
H1 H 0.420892 0.815254 0.556640 0.038 Uiso 1 1 calc R U . . .
C64 C 0.9328(5) 0.3644(2) 0.6247(4) 0.0539(19) Uani 1 1 d . . . . .
H64 H 0.943660 0.328728 0.625072 0.065 Uiso 1 1 calc R U . . .
C27 C 0.3860(5) 0.5843(3) 0.7975(3) 0.0538(19) Uani 1 1 d . . . . .
H27 H 0.320685 0.593833 0.784445 0.065 Uiso 1 1 calc R U . . .
C51 C 1.1377(4) 0.6149(3) 0.8297(3) 0.062(2) Uani 1 1 d . . . . .
H51 H 1.168165 0.626391 0.794895 0.074 Uiso 1 1 calc R U . . .
C13 C 0.2880(5) 0.7605(3) 0.6178(4) 0.061(2) Uani 1 1 d . . . . .
H13A H 0.282689 0.795951 0.602604 0.091 Uiso 1 1 calc R U . . .
H13B H 0.238818 0.753541 0.644400 0.091 Uiso 1 1 calc R U . . .
H13C H 0.278705 0.737774 0.579015 0.091 Uiso 1 1 calc R U . . .
C76B C 1.0119(10) 0.7416(6) 0.9824(9) 0.058(4) Uani 0.660(11) 1 d . . P A 2
C75B C 0.968(2) 0.7255(10) 0.9179(11) 0.081(5) Uani 0.660(11) 1 d . . P A 2
H75A H 1.016226 0.723114 0.889646 0.122 Uiso 0.660(11) 1 calc R U P A 2
H75B H 0.918490 0.750083 0.898536 0.122 Uiso 0.660(11) 1 calc R U P A 2
H75C H 0.938392 0.692053 0.920741 0.122 Uiso 0.660(11) 1 calc R U P A 2
N8A N 1.122(2) 0.7571(10) 0.9871(14) 0.105(4) Uani 0.340(11) 1 d . U P A 1
N8B N 1.0531(10) 0.7529(5) 1.0333(8) 0.105(4) Uani 0.660(11) 1 d . U P A 2
C76A C 1.055(2) 0.7383(13) 0.9667(18) 0.058(4) Uani 0.340(11) 1 d . . P A 1
C75A C 0.952(4) 0.719(2) 0.940(2) 0.081(5) Uani 0.340(11) 1 d . . P A 1
H75D H 0.953866 0.693781 0.904415 0.122 Uiso 0.340(11) 1 calc R U P A 1
H75E H 0.911745 0.747721 0.921094 0.122 Uiso 0.340(11) 1 calc R U P A 1
H75F H 0.926564 0.703421 0.975965 0.122 Uiso 0.340(11) 1 calc R U P A 1
C73 C 1.0709(8) 0.7476(4) 0.7474(6) 0.119(4) Uiso 1 1 d . . . . .
H73A H 1.075432 0.740972 0.700822 0.178 Uiso 1 1 calc R U . . .
H73B H 1.035825 0.779466 0.749970 0.178 Uiso 1 1 calc R U . . .
H73C H 1.036783 0.719556 0.764195 0.178 Uiso 1 1 calc R U . . .
C74 C 1.1625(8) 0.7518(4) 0.7860(5) 0.086(3) Uiso 1 1 d . . . . .
N7 N 1.2321(12) 0.7553(6) 0.8223(8) 0.209(6) 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
W1 C1 1.864(6) . ?
W1 C2 1.962(6) . ?
W1 C3 1.973(6) . ?
W1 N3 2.209(4) . ?
W1 N5 2.219(4) . ?
W1 N1 2.281(4) . ?
Ag1 P1 2.5110(13) . ?
Ag1 P2 2.5550(13) . ?
Ag1 P3 2.5940(12) . ?
Ag1 Se1 2.6959(7) . ?
Se1 C1 1.786(6) . ?
P2 C49 1.817(5) . ?
P2 C43 1.819(5) . ?
P2 C37 1.832(5) . ?
P3 C55 1.822(5) . ?
P3 C61 1.823(5) . ?
P3 C67 1.829(5) . ?
P1 C19 1.814(5) . ?
P1 C31 1.830(5) . ?
P1 C25 1.836(5) . ?
N3 C10 1.336(7) . ?
N3 N4 1.376(6) . ?
N5 C15 1.355(6) . ?
N5 N6 1.369(6) . ?
N1 C5 1.346(7) . ?
N1 N2 1.375(6) . ?
N6 C17 1.355(7) . ?
N6 B1 1.539(7) . ?
O2 C3 1.150(7) . ?
N2 C7 1.352(7) . ?
N2 B1 1.543(7) . ?
N4 C12 1.344(7) . ?
N4 B1 1.542(8) . ?
C43 C48 1.391(7) . ?
C43 C44 1.392(7) . ?
C61 C62 1.390(7) . ?
C61 C66 1.398(7) . ?
C31 C36 1.382(7) . ?
C31 C32 1.393(7) . ?
C55 C60 1.388(7) . ?
C55 C56 1.389(7) . ?
C19 C24 1.389(7) . ?
C19 C20 1.396(7) . ?
C60 C59 1.378(7) . ?
C60 H60 0.9300 . ?
C14 C15 1.477(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C25 C26 1.369(7) . ?
C25 C30 1.380(7) . ?
C4 C5 1.496(8) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C24 C23 1.376(7) . ?
C24 H24 0.9300 . ?
C10 C11 1.383(8) . ?
C10 C9 1.483(8) . ?
C44 C45 1.379(8) . ?
C44 H44 0.9300 . ?
C67 C68 1.389(7) . ?
C67 C72 1.393(7) . ?
O1 C2 1.147(7) . ?
C66 C65 1.389(7) . ?
C66 H66 0.9300 . ?
C15 C16 1.384(8) . ?
C36 C35 1.384(8) . ?
C36 H36 0.9300 . ?
C56 C57 1.382(7) . ?
C56 H56 0.9300 . ?
C30 C29 1.384(7) . ?
C30 H30 0.9300 . ?
C6 C7 1.359(8) . ?
C6 C5 1.388(8) . ?
C6 H6 0.9300 . ?
C49 C54 1.388(7) . ?
C49 C50 1.388(8) . ?
C20 C21 1.384(7) . ?
C20 H20 0.9300 . ?
C37 C42 1.382(7) . ?
C37 C38 1.397(7) . ?
C21 C22 1.371(8) . ?
C21 H21 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C68 C69 1.389(8) . ?
C68 H68 0.9300 . ?
C54 C53 1.381(8) . ?
C54 H54 0.9300 . ?
C22 C23 1.382(8) . ?
C22 H22 0.9300 . ?
C38 C39 1.386(7) . ?
C38 H38 0.9300 . ?
C35 C34 1.369(8) . ?
C35 H35 0.9300 . ?
C72 C71 1.389(8) . ?
C72 H72 0.9300 . ?
C29 C28 1.380(8) . ?
C29 H29 0.9300 . ?
C62 C63 1.386(8) . ?
C62 H62 0.9300 . ?
C42 C41 1.390(7) . ?
C42 H42 0.9300 . ?
C45 C46 1.374(8) . ?
C45 H45 0.9300 . ?
C57 C58 1.361(7) . ?
C57 H57 0.9300 . ?
C46 C47 1.370(8) . ?
C46 H46 0.9300 . ?
C23 H23 0.9300 . ?
C48 C47 1.387(8) . ?
C48 H48 0.9300 . ?
C39 C40 1.387(8) . ?
C39 H39 0.9300 . ?
C7 C8 1.504(8) . ?
C34 C33 1.387(8) . ?
C34 H34 0.9300 . ?
C33 C32 1.385(8) . ?
C33 H33 0.9300 . ?
C59 C58 1.377(7) . ?
C59 H59 0.9300 . ?
C40 C41 1.368(8) . ?
C40 H40 0.9300 . ?
C17 C16 1.380(8) . ?
C17 C18 1.489(8) . ?
C32 H32 0.9300 . ?
C58 H58 0.9300 . ?
C41 H41 0.9300 . ?
C28 C27 1.359(9) . ?
C28 H28 0.9300 . ?
C11 C12 1.361(9) . ?
C11 H11 0.9300 . ?
C70 C69 1.374(9) . ?
C70 C71 1.379(9) . ?
C70 H70 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C47 H47 0.9300 . ?
C53 C52 1.365(9) . ?
C53 H53 0.9300 . ?
C50 C51 1.396(9) . ?
C50 H50 0.9300 . ?
C65 C64 1.374(9) . ?
C65 H65 0.9300 . ?
C26 C27 1.390(8) . ?
C26 H26 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C69 H69 0.9300 . ?
C71 H71 0.9300 . ?
C63 C64 1.382(9) . ?
C63 H63 0.9300 . ?
C52 C51 1.376(9) . ?
C52 H52 0.9300 . ?
C16 H16 0.9300 . ?
C12 C13 1.489(9) . ?
B1 H1 0.9800 . ?
C64 H64 0.9300 . ?
C27 H27 0.9300 . ?
C51 H51 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C76B N8B 1.107(18) . ?
C76B C75B 1.38(3) . ?
C75B H75A 0.9600 . ?
C75B H75B 0.9600 . ?
C75B H75C 0.9600 . ?
N8A C76A 1.06(3) . ?
C76A C75A 1.51(7) . ?
C75A H75D 0.9600 . ?
C75A H75E 0.9600 . ?
C75A H75F 0.9600 . ?
C73 C74 1.363(13) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 N7 1.097(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 W1 C2 81.6(2) . . ?
C1 W1 C3 81.7(2) . . ?
C2 W1 C3 86.7(3) . . ?
C1 W1 N3 102.35(19) . . ?
C2 W1 N3 175.6(2) . . ?
C3 W1 N3 95.8(2) . . ?
C1 W1 N5 101.44(19) . . ?
C2 W1 N5 95.6(2) . . ?
C3 W1 N5 176.3(2) . . ?
N3 W1 N5 81.69(16) . . ?
C1 W1 N1 174.70(19) . . ?
C2 W1 N1 94.0(2) . . ?
C3 W1 N1 95.1(2) . . ?
N3 W1 N1 82.15(16) . . ?
N5 W1 N1 81.87(15) . . ?
P1 Ag1 P2 112.60(4) . . ?
P1 Ag1 P3 115.90(4) . . ?
P2 Ag1 P3 112.79(4) . . ?
P1 Ag1 Se1 124.67(3) . . ?
P2 Ag1 Se1 89.40(3) . . ?
P3 Ag1 Se1 98.34(3) . . ?
C1 Se1 Ag1 115.15(16) . . ?
C49 P2 C43 105.5(2) . . ?
C49 P2 C37 100.9(2) . . ?
C43 P2 C37 103.9(2) . . ?
C49 P2 Ag1 114.49(17) . . ?
C43 P2 Ag1 114.82(17) . . ?
C37 P2 Ag1 115.68(16) . . ?
C55 P3 C61 105.0(2) . . ?
C55 P3 C67 101.6(2) . . ?
C61 P3 C67 102.7(2) . . ?
C55 P3 Ag1 113.83(15) . . ?
C61 P3 Ag1 112.70(15) . . ?
C67 P3 Ag1 119.36(16) . . ?
C19 P1 C31 106.3(2) . . ?
C19 P1 C25 100.5(2) . . ?
C31 P1 C25 102.7(2) . . ?
C19 P1 Ag1 115.16(16) . . ?
C31 P1 Ag1 111.14(16) . . ?
C25 P1 Ag1 119.49(16) . . ?
C10 N3 N4 107.3(4) . . ?
C10 N3 W1 131.6(4) . . ?
N4 N3 W1 121.1(3) . . ?
C15 N5 N6 106.9(4) . . ?
C15 N5 W1 131.6(4) . . ?
N6 N5 W1 121.5(3) . . ?
C5 N1 N2 106.4(4) . . ?
C5 N1 W1 134.1(4) . . ?
N2 N1 W1 119.5(3) . . ?
C17 N6 N5 109.8(4) . . ?
C17 N6 B1 130.4(5) . . ?
N5 N6 B1 119.5(4) . . ?
C7 N2 N1 109.2(4) . . ?
C7 N2 B1 130.9(5) . . ?
N1 N2 B1 119.9(4) . . ?
C12 N4 N3 109.0(5) . . ?
C12 N4 B1 130.9(5) . . ?
N3 N4 B1 120.0(4) . . ?
C48 C43 C44 118.7(5) . . ?
C48 C43 P2 124.0(4) . . ?
C44 C43 P2 117.2(4) . . ?
Se1 C1 W1 167.4(3) . . ?
C62 C61 C66 119.0(5) . . ?
C62 C61 P3 117.2(4) . . ?
C66 C61 P3 123.8(4) . . ?
C36 C31 C32 118.5(5) . . ?
C36 C31 P1 118.6(4) . . ?
C32 C31 P1 122.9(4) . . ?
O2 C3 W1 175.8(6) . . ?
C60 C55 C56 118.0(5) . . ?
C60 C55 P3 118.3(4) . . ?
C56 C55 P3 123.6(4) . . ?
C24 C19 C20 119.1(5) . . ?
C24 C19 P1 124.1(4) . . ?
C20 C19 P1 116.6(4) . . ?
C59 C60 C55 121.4(5) . . ?
C59 C60 H60 119.3 . . ?
C55 C60 H60 119.3 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C26 C25 C30 118.4(5) . . ?
C26 C25 P1 122.3(4) . . ?
C30 C25 P1 119.3(4) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C23 C24 C19 120.6(5) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
N3 C10 C11 108.5(5) . . ?
N3 C10 C9 122.4(5) . . ?
C11 C10 C9 129.1(5) . . ?
C45 C44 C43 120.6(5) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C68 C67 C72 118.7(5) . . ?
C68 C67 P3 123.1(4) . . ?
C72 C67 P3 118.2(4) . . ?
C65 C66 C61 119.4(5) . . ?
C65 C66 H66 120.3 . . ?
C61 C66 H66 120.3 . . ?
N5 C15 C16 109.0(5) . . ?
N5 C15 C14 122.5(5) . . ?
C16 C15 C14 128.5(5) . . ?
C31 C36 C35 121.0(5) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C57 C56 C55 120.3(5) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C25 C30 C29 120.9(5) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C7 C6 C5 106.4(5) . . ?
C7 C6 H6 126.8 . . ?
C5 C6 H6 126.8 . . ?
C54 C49 C50 117.5(5) . . ?
C54 C49 P2 122.8(4) . . ?
C50 C49 P2 119.4(4) . . ?
C21 C20 C19 119.9(5) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C42 C37 C38 118.8(5) . . ?
C42 C37 P2 124.0(4) . . ?
C38 C37 P2 117.1(4) . . ?
O1 C2 W1 176.0(6) . . ?
N1 C5 C6 109.6(5) . . ?
N1 C5 C4 121.6(5) . . ?
C6 C5 C4 128.8(5) . . ?
C22 C21 C20 120.2(5) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C69 C68 C67 120.5(6) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C53 C54 C49 121.0(5) . . ?
C53 C54 H54 119.5 . . ?
C49 C54 H54 119.5 . . ?
C21 C22 C23 120.6(5) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C39 C38 C37 120.7(5) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C34 C35 C36 120.2(5) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C71 C72 C67 120.0(5) . . ?
C71 C72 H72 120.0 . . ?
C67 C72 H72 120.0 . . ?
C28 C29 C30 119.9(5) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C63 C62 C61 121.0(6) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C37 C42 C41 120.3(5) . . ?
C37 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C46 C45 C44 120.1(6) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C58 C57 C56 120.6(5) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C47 C46 C45 120.2(5) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C47 C48 C43 120.0(5) . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
C38 C39 C40 119.4(5) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
N2 C7 C6 108.5(5) . . ?
N2 C7 C8 122.5(5) . . ?
C6 C7 C8 129.0(5) . . ?
C35 C34 C33 119.8(5) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C32 C33 C34 119.9(5) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C58 C59 C60 119.4(5) . . ?
C58 C59 H59 120.3 . . ?
C60 C59 H59 120.3 . . ?
C41 C40 C39 120.2(5) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
N6 C17 C16 107.3(5) . . ?
N6 C17 C18 122.6(5) . . ?
C16 C17 C18 130.1(5) . . ?
C33 C32 C31 120.6(5) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C57 C58 C59 120.2(5) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 H58 119.9 . . ?
C40 C41 C42 120.5(5) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C27 C28 C29 119.7(5) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C12 C11 C10 107.4(5) . . ?
C12 C11 H11 126.3 . . ?
C10 C11 H11 126.3 . . ?
C69 C70 C71 119.1(6) . . ?
C69 C70 H70 120.4 . . ?
C71 C70 H70 120.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C46 C47 C48 120.5(5) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C52 C53 C54 120.7(6) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C49 C50 C51 121.3(6) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 H50 119.3 . . ?
C64 C65 C66 121.0(6) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 H65 119.5 . . ?
C25 C26 C27 121.1(6) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C70 C69 C68 120.7(6) . . ?
C70 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
C70 C71 C72 121.0(6) . . ?
C70 C71 H71 119.5 . . ?
C72 C71 H71 119.5 . . ?
C64 C63 C62 119.6(6) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C53 C52 C51 119.9(6) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C17 C16 C15 107.0(5) . . ?
C17 C16 H16 126.5 . . ?
C15 C16 H16 126.5 . . ?
N4 C12 C11 107.7(6) . . ?
N4 C12 C13 122.8(6) . . ?
C11 C12 C13 129.4(6) . . ?
N6 B1 N4 109.1(4) . . ?
N6 B1 N2 109.4(4) . . ?
N4 B1 N2 109.2(5) . . ?
N6 B1 H1 109.7 . . ?
N4 B1 H1 109.7 . . ?
N2 B1 H1 109.7 . . ?
C65 C64 C63 120.0(6) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C28 C27 C26 120.2(6) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C52 C51 C50 119.5(6) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N8B C76B C75B 175(2) . . ?
C76B C75B H75A 109.5 . . ?
C76B C75B H75B 109.5 . . ?
H75A C75B H75B 109.5 . . ?
C76B C75B H75C 109.5 . . ?
H75A C75B H75C 109.5 . . ?
H75B C75B H75C 109.5 . . ?
N8A C76A C75A 171(4) . . ?
C76A C75A H75D 109.5 . . ?
C76A C75A H75E 109.5 . . ?
H75D C75A H75E 109.5 . . ?
C76A C75A H75F 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N7 C74 C73 173.2(15) . . ?

_refine_diff_density_max         1.982
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.124

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

data_Compound_10
_database_code_depnum_ccdc_archive 'CCDC 1919344'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2019-05-28 deposited with the CCDC.	2019-07-23 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         'C36 H58 B Cu3 N6 O2 S9 Se W, 2(F6 P)'
_chemical_formula_sum            'C36 H58 B Cu3 F12 N6 O2 P2 S9 Se W'
_chemical_formula_weight         1649.60

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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   14.3857(7)
_cell_length_b                   15.1513(7)
_cell_length_c                   16.9587(8)
_cell_angle_alpha                64.575(5)
_cell_angle_beta                 73.129(4)
_cell_angle_gamma                62.160(5)
_cell_volume                     2933.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    11295
_cell_measurement_theta_min      4.2790
_cell_measurement_theta_max      73.5450

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_F_000             1628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.049
_exptl_absorpt_coefficient_mu    9.657
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76947
_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            21766
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.704
_diffrn_reflns_theta_max         73.817
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11582
_reflns_number_gt                10133
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)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         11582
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0825
_refine_ls_wR_factor_gt          0.0789
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.96049(2) 0.34700(2) 0.37785(2) 0.01743(5) Uani 1 1 d . . . . .
Se1 Se 0.72240(3) 0.34955(3) 0.53502(2) 0.02229(8) Uani 1 1 d . . . . .
Cu1 Cu 0.77046(4) 0.40510(4) 0.32394(3) 0.02136(11) Uani 1 1 d . . . . .
Cu2 Cu 0.67595(4) 0.20450(5) 0.57287(4) 0.02712(12) Uani 1 1 d . . . . .
Cu3 Cu 0.79983(4) 0.29360(5) 0.66402(4) 0.02771(12) Uani 1 1 d . . . . .
S3 S 0.68017(7) 0.30316(7) 0.33030(6) 0.02512(17) Uani 1 1 d . . . . .
S5 S 0.60165(7) 0.15658(8) 0.71869(6) 0.02772(18) Uani 1 1 d . . . . .
S4 S 0.53335(7) 0.21567(8) 0.52147(6) 0.02837(18) Uani 1 1 d . . . . .
S1 S 0.79564(7) 0.46066(8) 0.17140(6) 0.02790(18) Uani 1 1 d . . . . .
S6 S 0.77393(7) 0.02992(8) 0.57959(7) 0.03070(19) Uani 1 1 d . . . . .
S8 S 0.94229(8) 0.32253(8) 0.67137(6) 0.03034(19) Uani 1 1 d . . . . .
S2 S 0.60439(7) 0.55612(8) 0.31863(7) 0.03137(19) Uani 1 1 d . . . . .
S7 S 0.68957(8) 0.37126(9) 0.76978(6) 0.0320(2) Uani 1 1 d . . . . .
S9 S 0.85609(8) 0.12484(8) 0.77353(7) 0.0350(2) Uani 1 1 d . . . . .
P1 P 0.66722(10) 0.03242(11) 0.27819(8) 0.0406(3) Uani 1 1 d . . . . .
N5 N 0.9572(2) 0.4866(2) 0.25622(17) 0.0176(5) Uani 1 1 d . . . . .
O2 O 0.9048(3) 0.4891(2) 0.48941(19) 0.0341(6) Uani 1 1 d . . . . .
N6 N 1.0324(2) 0.4736(2) 0.18539(18) 0.0199(6) Uani 1 1 d . . . . .
O1 O 1.0084(3) 0.1436(2) 0.5478(2) 0.0386(7) Uani 1 1 d . . . . .
F5 F 0.6333(3) -0.0332(3) 0.3763(2) 0.0536(7) Uani 1 1 d . . . . .
N3 N 1.0113(2) 0.2563(2) 0.2885(2) 0.0216(6) Uani 1 1 d . . . . .
N4 N 1.0702(2) 0.2850(2) 0.2092(2) 0.0225(6) Uani 1 1 d . . . . .
N1 N 1.1339(2) 0.3156(2) 0.35307(19) 0.0208(6) Uani 1 1 d . . . . .
C1 C 0.8266(3) 0.3529(3) 0.4377(2) 0.0189(6) Uani 1 1 d . . . . .
F3 F 0.6069(3) 0.1384(3) 0.3022(3) 0.0604(9) Uani 1 1 d . . . . .
N2 N 1.1834(2) 0.3222(2) 0.2684(2) 0.0232(6) Uani 1 1 d . . . . .
F4 F 0.7718(3) 0.0126(4) 0.3086(3) 0.0756(13) Uani 1 1 d . . . . .
F6 F 0.7244(3) -0.0749(3) 0.2562(3) 0.0703(11) Uani 1 1 d . . . . .
C15 C 0.8987(3) 0.5921(3) 0.2350(2) 0.0210(6) Uani 1 1 d . . . . .
C16 C 0.9340(3) 0.6459(3) 0.1497(2) 0.0249(7) Uani 1 1 d . . . . .
H16 H 0.9060 0.7187 0.1188 0.030 Uiso 1 1 calc R U . . .
C3 C 0.9293(3) 0.4365(3) 0.4488(2) 0.0264(7) Uani 1 1 d . . . . .
C17 C 1.0188(3) 0.5689(3) 0.1209(2) 0.0245(7) Uani 1 1 d . . . . .
C9 C 0.9337(3) 0.1199(3) 0.3699(3) 0.0329(8) Uani 1 1 d . . . . .
H9A H 0.9838 0.0653 0.4106 0.049 Uiso 1 1 calc R U . . .
H9B H 0.9023 0.0883 0.3526 0.049 Uiso 1 1 calc R U . . .
H9C H 0.8795 0.1689 0.3974 0.049 Uiso 1 1 calc R U . . .
C24 C 0.7255(3) 0.4017(4) 0.1481(3) 0.0305(8) Uani 1 1 d . . . . .
H24A H 0.6530 0.4524 0.1401 0.037 Uiso 1 1 calc R U . . .
H24B H 0.7583 0.3884 0.0934 0.037 Uiso 1 1 calc R U . . .
F1 F 0.5607(3) 0.0524(3) 0.2505(3) 0.0785(13) Uani 1 1 d . . . . .
C2 C 0.9938(3) 0.2151(3) 0.4852(2) 0.0277(8) Uani 1 1 d . . . . .
C7 C 1.2882(3) 0.2921(3) 0.2676(3) 0.0289(8) Uani 1 1 d . . . . .
C14 C 0.8123(3) 0.6405(3) 0.2966(3) 0.0275(7) Uani 1 1 d . . . . .
H14A H 0.7771 0.5934 0.3323 0.041 Uiso 1 1 calc R U . . .
H14B H 0.7624 0.7073 0.2635 0.041 Uiso 1 1 calc R U . . .
H14C H 0.8418 0.6519 0.3336 0.041 Uiso 1 1 calc R U . . .
C11 C 1.0321(3) 0.1587(3) 0.2112(3) 0.0292(8) Uani 1 1 d . . . . .
H11 H 1.0271 0.1098 0.1950 0.035 Uiso 1 1 calc R U . . .
C22 C 0.5454(3) 0.4027(3) 0.3184(3) 0.0294(8) Uani 1 1 d . . . . .
H22A H 0.5363 0.4397 0.2564 0.035 Uiso 1 1 calc R U . . .
H22B H 0.4965 0.3676 0.3452 0.035 Uiso 1 1 calc R U . . .
C26 C 0.4846(3) 0.1478(4) 0.7075(3) 0.0316(8) Uani 1 1 d . . . . .
H26A H 0.5018 0.0746 0.7161 0.038 Uiso 1 1 calc R U . . .
H26B H 0.4300 0.1660 0.7541 0.038 Uiso 1 1 calc R U . . .
C10 C 0.9892(3) 0.1783(3) 0.2904(3) 0.0240(7) Uani 1 1 d . . . . .
C21 C 0.5194(3) 0.4828(4) 0.3608(3) 0.0325(8) Uani 1 1 d . . . . .
H21A H 0.5235 0.4456 0.4234 0.039 Uiso 1 1 calc R U . . .
H21B H 0.4468 0.5336 0.3529 0.039 Uiso 1 1 calc R U . . .
C4 C 1.1859(3) 0.2667(3) 0.4990(3) 0.0313(8) Uani 1 1 d . . . . .
H4A H 1.1202 0.3226 0.5091 0.047 Uiso 1 1 calc R U . . .
H4B H 1.2418 0.2685 0.5176 0.047 Uiso 1 1 calc R U . . .
H4C H 1.1806 0.1992 0.5320 0.047 Uiso 1 1 calc R U . . .
C36 C 0.6873(3) 0.2521(4) 0.8617(3) 0.0383(9) Uani 1 1 d . . . . .
H36A H 0.6633 0.2690 0.9151 0.046 Uiso 1 1 calc R U . . .
H36B H 0.6354 0.2331 0.8544 0.046 Uiso 1 1 calc R U . . .
C5 C 1.2092(3) 0.2819(3) 0.4035(3) 0.0263(7) Uani 1 1 d . . . . .
C6 C 1.3060(3) 0.2665(3) 0.3522(3) 0.0317(8) Uani 1 1 d . . . . .
H6 H 1.3708 0.2432 0.3711 0.038 Uiso 1 1 calc R U . . .
C29 C 0.7011(3) 0.0264(4) 0.5099(3) 0.0334(9) Uani 1 1 d . . . . .
H29A H 0.7234 0.0608 0.4491 0.040 Uiso 1 1 calc R U . . .
H29B H 0.7208 -0.0474 0.5184 0.040 Uiso 1 1 calc R U . . .
C19 C 0.6988(4) 0.5985(4) 0.1444(3) 0.0362(9) Uani 1 1 d . . . . .
H19A H 0.7296 0.6409 0.1488 0.043 Uiso 1 1 calc R U . . .
H19B H 0.6863 0.6247 0.0837 0.043 Uiso 1 1 calc R U . . .
C27 C 0.6906(3) 0.0166(3) 0.7537(3) 0.0337(8) Uani 1 1 d . . . . .
H27A H 0.7546 0.0106 0.7676 0.040 Uiso 1 1 calc R U . . .
H27B H 0.6573 -0.0211 0.8075 0.040 Uiso 1 1 calc R U . . .
C30 C 0.5811(3) 0.0791(4) 0.5255(3) 0.0313(8) Uani 1 1 d . . . . .
H30A H 0.5570 0.0374 0.5826 0.038 Uiso 1 1 calc R U . . .
H30B H 0.5507 0.0791 0.4814 0.038 Uiso 1 1 calc R U . . .
C34 C 0.9905(3) 0.1082(4) 0.7715(3) 0.0379(9) Uani 1 1 d . . . . .
H34A H 1.0187 0.0509 0.8246 0.046 Uiso 1 1 calc R U . . .
H34B H 1.0336 0.0866 0.7220 0.046 Uiso 1 1 calc R U . . .
C8 C 1.3652(3) 0.2884(4) 0.1863(3) 0.0399(10) Uani 1 1 d . . . . .
H8A H 1.3678 0.2360 0.1673 0.060 Uiso 1 1 calc R U . . .
H8B H 1.4342 0.2699 0.1990 0.060 Uiso 1 1 calc R U . . .
H8C H 1.3428 0.3569 0.1408 0.060 Uiso 1 1 calc R U . . .
C12 C 1.0830(3) 0.2262(3) 0.1623(3) 0.0274(7) Uani 1 1 d . . . . .
C32 C 0.8637(4) 0.4257(3) 0.7193(3) 0.0345(9) Uani 1 1 d . . . . .
H32A H 0.9116 0.4392 0.7386 0.041 Uiso 1 1 calc R U . . .
H32B H 0.8276 0.4906 0.6735 0.041 Uiso 1 1 calc R U . . .
C35 C 0.7910(4) 0.1558(4) 0.8740(3) 0.0384(9) Uani 1 1 d . . . . .
H35A H 0.7783 0.0947 0.9188 0.046 Uiso 1 1 calc R U . . .
H35B H 0.8384 0.1680 0.8951 0.046 Uiso 1 1 calc R U . . .
C28 C 0.7217(3) -0.0391(3) 0.6883(3) 0.0342(8) Uani 1 1 d . . . . .
H28A H 0.6602 -0.0457 0.6828 0.041 Uiso 1 1 calc R U . . .
H28B H 0.7747 -0.1103 0.7112 0.041 Uiso 1 1 calc R U . . .
C23 C 0.7248(3) 0.2984(4) 0.2199(3) 0.0306(8) Uani 1 1 d . . . . .
H23A H 0.7960 0.2439 0.2194 0.037 Uiso 1 1 calc R U . . .
H23B H 0.6797 0.2768 0.2058 0.037 Uiso 1 1 calc R U . . .
C25 C 0.4394(3) 0.2187(3) 0.6200(3) 0.0300(8) Uani 1 1 d . . . . .
H25A H 0.4043 0.2915 0.6190 0.036 Uiso 1 1 calc R U . . .
H25B H 0.3859 0.1985 0.6173 0.036 Uiso 1 1 calc R U . . .
C31 C 0.7820(4) 0.4036(4) 0.7960(3) 0.0351(9) Uani 1 1 d . . . . .
H31A H 0.7425 0.4657 0.8137 0.042 Uiso 1 1 calc R U . . .
H31B H 0.8178 0.3448 0.8453 0.042 Uiso 1 1 calc R U . . .
F2 F 0.6992(6) 0.0973(5) 0.1811(3) 0.114(2) Uani 1 1 d . . . . .
C20 C 0.5924(3) 0.6169(4) 0.2011(3) 0.0356(9) Uani 1 1 d . . . . .
H20A H 0.5540 0.5882 0.1871 0.043 Uiso 1 1 calc R U . . .
H20B H 0.5515 0.6929 0.1867 0.043 Uiso 1 1 calc R U . . .
C18 C 1.0897(3) 0.5804(4) 0.0361(3) 0.0356(9) Uani 1 1 d . . . . .
H18A H 1.1616 0.5508 0.0480 0.053 Uiso 1 1 calc R U . . .
H18B H 1.0695 0.6545 0.0008 0.053 Uiso 1 1 calc R U . . .
H18C H 1.0835 0.5434 0.0052 0.053 Uiso 1 1 calc R U . . .
B1 B 1.1200(3) 0.3628(3) 0.1911(3) 0.0241(8) Uani 1 1 d . . . . .
H1 H 1.1673 0.3671 0.1360 0.029 Uiso 1 1 calc R U . . .
C13 C 1.1484(4) 0.2343(4) 0.0744(3) 0.0388(10) Uani 1 1 d . . . . .
H13A H 1.1244 0.3072 0.0358 0.058 Uiso 1 1 calc R U . . .
H13B H 1.1413 0.1918 0.0496 0.058 Uiso 1 1 calc R U . . .
H13C H 1.2214 0.2092 0.0816 0.058 Uiso 1 1 calc R U . . .
C33 C 1.0014(3) 0.2064(4) 0.7648(3) 0.0349(9) Uani 1 1 d . . . . .
H33A H 1.0758 0.1914 0.7594 0.042 Uiso 1 1 calc R U . . .
H33B H 0.9677 0.2221 0.8184 0.042 Uiso 1 1 calc R U . . .
P3 P 0.5000 0.0000 1.0000 0.0808(9) Uani 1 2 d S . P . .
F12 F 0.6094(4) 0.0155(6) 0.9604(3) 0.112(2) Uani 1 1 d . . . . .
F10 F 0.5172(6) -0.0444(8) 0.9281(4) 0.161(4) Uani 1 1 d . . . . .
F11 F 0.4379(6) 0.1128(7) 0.9338(5) 0.170(4) Uani 1 1 d . . . . .
P2 P 0.5000 0.5000 0.0000 0.0447(4) Uani 1 2 d S . P . .
F7 F 0.5190(3) 0.4200(4) 0.0978(2) 0.0780(13) Uani 1 1 d . . . . .
F9 F 0.5162(4) 0.5841(4) 0.0220(3) 0.0750(11) Uani 1 1 d . . . . .
F8 F 0.6241(3) 0.4517(4) -0.0296(3) 0.0752(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C1 1.879(3) . ?
W1 C3 2.001(4) . ?
W1 C2 2.007(4) . ?
W1 N3 2.220(3) . ?
W1 N5 2.224(3) . ?
W1 N1 2.254(3) . ?
W1 Cu1 2.7560(6) . ?
Se1 C1 1.881(3) . ?
Se1 Cu2 2.3663(7) . ?
Se1 Cu3 2.3843(7) . ?
Cu1 C1 1.999(3) . ?
Cu1 S1 2.3244(10) . ?
Cu1 S3 2.3946(10) . ?
Cu1 S2 2.4069(11) . ?
Cu2 S6 2.3128(12) . ?
Cu2 S5 2.3310(10) . ?
Cu2 S4 2.3631(11) . ?
Cu3 S8 2.3329(11) . ?
Cu3 S9 2.3461(12) . ?
Cu3 S7 2.3528(11) . ?
S3 C23 1.817(4) . ?
S3 C22 1.819(4) . ?
S5 C26 1.818(4) . ?
S5 C27 1.820(4) . ?
S4 C25 1.821(4) . ?
S4 C30 1.827(4) . ?
S1 C19 1.829(5) . ?
S1 C24 1.831(4) . ?
S6 C29 1.822(4) . ?
S6 C28 1.826(4) . ?
S8 C32 1.815(4) . ?
S8 C33 1.822(4) . ?
S2 C21 1.822(5) . ?
S2 C20 1.824(4) . ?
S7 C36 1.817(5) . ?
S7 C31 1.829(5) . ?
S9 C34 1.821(4) . ?
S9 C35 1.830(5) . ?
P1 F2 1.576(4) . ?
P1 F4 1.585(4) . ?
P1 F1 1.588(4) . ?
P1 F6 1.598(4) . ?
P1 F3 1.598(4) . ?
P1 F5 1.598(3) . ?
N5 C15 1.348(5) . ?
N5 N6 1.379(4) . ?
O2 C3 1.141(5) . ?
N6 C17 1.350(5) . ?
N6 B1 1.540(5) . ?
O1 C2 1.128(5) . ?
N3 C10 1.346(5) . ?
N3 N4 1.376(4) . ?
N4 C12 1.353(5) . ?
N4 B1 1.533(5) . ?
N1 C5 1.347(5) . ?
N1 N2 1.389(4) . ?
N2 C7 1.354(5) . ?
N2 B1 1.551(5) . ?
C15 C16 1.401(5) . ?
C15 C14 1.492(5) . ?
C16 C17 1.380(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.496(5) . ?
C9 C10 1.500(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C24 C23 1.517(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C7 C6 1.385(6) . ?
C7 C8 1.500(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C11 C12 1.375(6) . ?
C11 C10 1.401(5) . ?
C11 H11 0.9300 . ?
C22 C21 1.517(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C26 C25 1.522(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C4 C5 1.492(5) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C36 C35 1.512(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C5 C6 1.385(6) . ?
C6 H6 0.9300 . ?
C29 C30 1.522(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C19 C20 1.523(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C27 C28 1.518(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C34 C33 1.520(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C12 C13 1.503(5) . ?
C32 C31 1.514(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
B1 H1 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
P3 F10 1.541(5) . ?
P3 F10 1.541(5) 2_657 ?
P3 F11 1.577(8) . ?
P3 F11 1.577(8) 2_657 ?
P3 F12 1.606(4) . ?
P3 F12 1.606(4) 2_657 ?
P2 F7 1.589(3) 2_665 ?
P2 F7 1.589(3) . ?
P2 F8 1.597(4) . ?
P2 F8 1.597(4) 2_665 ?
P2 F9 1.598(4) 2_665 ?
P2 F9 1.598(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 W1 C3 77.72(14) . . ?
C1 W1 C2 76.41(15) . . ?
C3 W1 C2 90.78(16) . . ?
C1 W1 N3 109.57(12) . . ?
C3 W1 N3 172.35(13) . . ?
C2 W1 N3 93.21(14) . . ?
C1 W1 N5 114.54(13) . . ?
C3 W1 N5 88.99(13) . . ?
C2 W1 N5 168.68(13) . . ?
N3 W1 N5 85.82(11) . . ?
C1 W1 N1 160.63(13) . . ?
C3 W1 N1 91.99(13) . . ?
C2 W1 N1 87.51(13) . . ?
N3 W1 N1 81.68(11) . . ?
N5 W1 N1 81.19(11) . . ?
C1 W1 Cu1 46.50(10) . . ?
C3 W1 Cu1 105.87(11) . . ?
C2 W1 Cu1 112.16(11) . . ?
N3 W1 Cu1 78.62(8) . . ?
N5 W1 Cu1 78.74(7) . . ?
N1 W1 Cu1 152.73(8) . . ?
C1 Se1 Cu2 110.47(10) . . ?
C1 Se1 Cu3 109.33(10) . . ?
Cu2 Se1 Cu3 98.87(3) . . ?
C1 Cu1 S1 149.59(10) . . ?
C1 Cu1 S3 111.31(10) . . ?
S1 Cu1 S3 90.83(4) . . ?
C1 Cu1 S2 109.43(10) . . ?
S1 Cu1 S2 90.49(4) . . ?
S3 Cu1 S2 89.81(4) . . ?
C1 Cu1 W1 42.97(9) . . ?
S1 Cu1 W1 106.68(3) . . ?
S3 Cu1 W1 132.24(3) . . ?
S2 Cu1 W1 132.68(3) . . ?
S6 Cu2 S5 93.50(4) . . ?
S6 Cu2 S4 92.29(4) . . ?
S5 Cu2 S4 92.34(4) . . ?
S6 Cu2 Se1 132.93(4) . . ?
S5 Cu2 Se1 111.36(3) . . ?
S4 Cu2 Se1 124.26(4) . . ?
S8 Cu3 S9 91.73(4) . . ?
S8 Cu3 S7 93.13(4) . . ?
S9 Cu3 S7 90.90(4) . . ?
S8 Cu3 Se1 126.50(4) . . ?
S9 Cu3 Se1 128.98(4) . . ?
S7 Cu3 Se1 115.61(3) . . ?
C23 S3 C22 101.33(19) . . ?
C23 S3 Cu1 98.20(14) . . ?
C22 S3 Cu1 101.53(14) . . ?
C26 S5 C27 100.8(2) . . ?
C26 S5 Cu2 101.34(13) . . ?
C27 S5 Cu2 97.64(14) . . ?
C25 S4 C30 103.30(19) . . ?
C25 S4 Cu2 98.32(13) . . ?
C30 S4 Cu2 100.43(14) . . ?
C19 S1 C24 99.8(2) . . ?
C19 S1 Cu1 100.25(15) . . ?
C24 S1 Cu1 102.50(13) . . ?
C29 S6 C28 100.8(2) . . ?
C29 S6 Cu2 98.31(14) . . ?
C28 S6 Cu2 100.09(14) . . ?
C32 S8 C33 103.0(2) . . ?
C32 S8 Cu3 95.64(14) . . ?
C33 S8 Cu3 101.32(15) . . ?
C21 S2 C20 103.4(2) . . ?
C21 S2 Cu1 96.95(14) . . ?
C20 S2 Cu1 101.56(15) . . ?
C36 S7 C31 103.6(2) . . ?
C36 S7 Cu3 99.48(15) . . ?
C31 S7 Cu3 99.68(14) . . ?
C34 S9 C35 101.7(2) . . ?
C34 S9 Cu3 98.24(16) . . ?
C35 S9 Cu3 102.13(15) . . ?
F2 P1 F4 91.0(3) . . ?
F2 P1 F1 90.4(3) . . ?
F4 P1 F1 178.3(3) . . ?
F2 P1 F6 90.7(3) . . ?
F4 P1 F6 91.7(2) . . ?
F1 P1 F6 89.2(2) . . ?
F2 P1 F3 90.9(3) . . ?
F4 P1 F3 89.5(2) . . ?
F1 P1 F3 89.6(2) . . ?
F6 P1 F3 178.0(2) . . ?
F2 P1 F5 179.2(3) . . ?
F4 P1 F5 89.7(2) . . ?
F1 P1 F5 88.8(2) . . ?
F6 P1 F5 89.3(2) . . ?
F3 P1 F5 89.16(19) . . ?
C15 N5 N6 106.3(3) . . ?
C15 N5 W1 133.5(2) . . ?
N6 N5 W1 120.0(2) . . ?
C17 N6 N5 110.0(3) . . ?
C17 N6 B1 129.8(3) . . ?
N5 N6 B1 120.0(3) . . ?
C10 N3 N4 106.9(3) . . ?
C10 N3 W1 133.1(2) . . ?
N4 N3 W1 119.8(2) . . ?
C12 N4 N3 109.5(3) . . ?
C12 N4 B1 130.2(3) . . ?
N3 N4 B1 119.9(3) . . ?
C5 N1 N2 107.1(3) . . ?
C5 N1 W1 135.3(3) . . ?
N2 N1 W1 117.4(2) . . ?
W1 C1 Se1 155.60(19) . . ?
W1 C1 Cu1 90.52(13) . . ?
Se1 C1 Cu1 113.40(16) . . ?
C7 N2 N1 109.1(3) . . ?
C7 N2 B1 129.3(3) . . ?
N1 N2 B1 121.6(3) . . ?
N5 C15 C16 109.7(3) . . ?
N5 C15 C14 123.3(3) . . ?
C16 C15 C14 127.0(3) . . ?
C17 C16 C15 106.0(3) . . ?
C17 C16 H16 127.0 . . ?
C15 C16 H16 127.0 . . ?
O2 C3 W1 175.6(3) . . ?
N6 C17 C16 108.0(3) . . ?
N6 C17 C18 122.4(3) . . ?
C16 C17 C18 129.6(4) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C23 C24 S1 113.6(3) . . ?
C23 C24 H24A 108.8 . . ?
S1 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
S1 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
O1 C2 W1 176.6(4) . . ?
N2 C7 C6 107.5(3) . . ?
N2 C7 C8 122.8(4) . . ?
C6 C7 C8 129.7(4) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C11 C10 106.2(3) . . ?
C12 C11 H11 126.9 . . ?
C10 C11 H11 126.9 . . ?
C21 C22 S3 111.8(3) . . ?
C21 C22 H22A 109.3 . . ?
S3 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
S3 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C25 C26 S5 115.4(3) . . ?
C25 C26 H26A 108.4 . . ?
S5 C26 H26A 108.4 . . ?
C25 C26 H26B 108.4 . . ?
S5 C26 H26B 108.4 . . ?
H26A C26 H26B 107.5 . . ?
N3 C10 C11 109.3(3) . . ?
N3 C10 C9 122.6(3) . . ?
C11 C10 C9 128.0(4) . . ?
C22 C21 S2 115.3(3) . . ?
C22 C21 H21A 108.5 . . ?
S2 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
S2 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C35 C36 S7 116.2(3) . . ?
C35 C36 H36A 108.2 . . ?
S7 C36 H36A 108.2 . . ?
C35 C36 H36B 108.2 . . ?
S7 C36 H36B 108.2 . . ?
H36A C36 H36B 107.4 . . ?
N1 C5 C6 109.2(3) . . ?
N1 C5 C4 122.8(3) . . ?
C6 C5 C4 128.0(4) . . ?
C5 C6 C7 107.1(3) . . ?
C5 C6 H6 126.4 . . ?
C7 C6 H6 126.4 . . ?
C30 C29 S6 115.8(3) . . ?
C30 C29 H29A 108.3 . . ?
S6 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
S6 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C20 C19 S1 116.0(3) . . ?
C20 C19 H19A 108.3 . . ?
S1 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
S1 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C28 C27 S5 116.1(3) . . ?
C28 C27 H27A 108.3 . . ?
S5 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
S5 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C29 C30 S4 113.0(3) . . ?
C29 C30 H30A 109.0 . . ?
S4 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
S4 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C33 C34 S9 115.3(3) . . ?
C33 C34 H34A 108.5 . . ?
S9 C34 H34A 108.5 . . ?
C33 C34 H34B 108.5 . . ?
S9 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C12 C11 108.1(3) . . ?
N4 C12 C13 122.8(4) . . ?
C11 C12 C13 129.1(4) . . ?
C31 C32 S8 116.7(3) . . ?
C31 C32 H32A 108.1 . . ?
S8 C32 H32A 108.1 . . ?
C31 C32 H32B 108.1 . . ?
S8 C32 H32B 108.1 . . ?
H32A C32 H32B 107.3 . . ?
C36 C35 S9 113.5(3) . . ?
C36 C35 H35A 108.9 . . ?
S9 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
S9 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C27 C28 S6 113.6(3) . . ?
C27 C28 H28A 108.8 . . ?
S6 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
S6 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C24 C23 S3 115.5(3) . . ?
C24 C23 H23A 108.4 . . ?
S3 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
S3 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C26 C25 S4 116.5(3) . . ?
C26 C25 H25A 108.2 . . ?
S4 C25 H25A 108.2 . . ?
C26 C25 H25B 108.2 . . ?
S4 C25 H25B 108.2 . . ?
H25A C25 H25B 107.3 . . ?
C32 C31 S7 112.7(3) . . ?
C32 C31 H31A 109.1 . . ?
S7 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
S7 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C19 C20 S2 113.3(3) . . ?
C19 C20 H20A 108.9 . . ?
S2 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
S2 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 B1 N6 109.7(3) . . ?
N4 B1 N2 108.6(3) . . ?
N6 B1 N2 108.7(3) . . ?
N4 B1 H1 109.9 . . ?
N6 B1 H1 109.9 . . ?
N2 B1 H1 109.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C34 C33 S8 112.5(3) . . ?
C34 C33 H33A 109.1 . . ?
S8 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
S8 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
F10 P3 F10 180.0 . 2_657 ?
F10 P3 F11 86.7(5) . . ?
F10 P3 F11 93.3(5) 2_657 . ?
F10 P3 F11 93.3(5) . 2_657 ?
F10 P3 F11 86.7(5) 2_657 2_657 ?
F11 P3 F11 180.0 . 2_657 ?
F10 P3 F12 88.9(3) . . ?
F10 P3 F12 91.1(3) 2_657 . ?
F11 P3 F12 90.9(4) . . ?
F11 P3 F12 89.1(4) 2_657 . ?
F10 P3 F12 91.1(3) . 2_657 ?
F10 P3 F12 88.9(3) 2_657 2_657 ?
F11 P3 F12 89.1(4) . 2_657 ?
F11 P3 F12 90.9(4) 2_657 2_657 ?
F12 P3 F12 180.00(16) . 2_657 ?
F7 P2 F7 180.0 2_665 . ?
F7 P2 F8 89.9(2) 2_665 . ?
F7 P2 F8 90.1(2) . . ?
F7 P2 F8 90.1(2) 2_665 2_665 ?
F7 P2 F8 89.9(2) . 2_665 ?
F8 P2 F8 180.0 . 2_665 ?
F7 P2 F9 89.5(2) 2_665 2_665 ?
F7 P2 F9 90.5(2) . 2_665 ?
F8 P2 F9 91.0(2) . 2_665 ?
F8 P2 F9 89.0(2) 2_665 2_665 ?
F7 P2 F9 90.5(2) 2_665 . ?
F7 P2 F9 89.5(2) . . ?
F8 P2 F9 89.0(2) . . ?
F8 P2 F9 91.0(2) 2_665 . ?
F9 P2 F9 180.0 2_665 . ?

_refine_diff_density_max         1.560
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.109



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

data_Compound_4
_database_code_depnum_ccdc_archive 'CCDC 1919340'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2019-05-28 deposited with the CCDC.	2019-07-23 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         'C72 H67 B Cu N6 O2 P3 Se W'
_chemical_formula_sum            'C72 H67 B Cu N6 O2 P3 Se W'
_chemical_formula_weight         1478.38

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'
Cu Cu -1.9646 0.5888 '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/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                   13.6422(3)
_cell_length_b                   25.6817(4)
_cell_length_c                   19.9094(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.594(2)
_cell_angle_gamma                90
_cell_volume                     6807.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    8621
_cell_measurement_theta_min      3.9750
_cell_measurement_theta_max      70.8460

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             2976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.041
_exptl_absorpt_coefficient_mu    5.119
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91602
_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            20692
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.442
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_full        66.601
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             11883
_reflns_number_gt                9853
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_structure_solution    '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)+(0.0618P)²+5.0601P] 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         11883
_refine_ls_number_parameters     806
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1105
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.29015(2) 0.77351(2) 0.31647(2) 0.03826(7) Uani 1 1 d . . . . .
Se1 Se 0.14995(4) 0.65601(2) 0.25831(3) 0.05096(14) Uani 1 1 d . . . . .
Cu1 Cu 0.20719(4) 0.56351(2) 0.27638(3) 0.03463(14) Uani 1 1 d . . . . .
P1 P 0.37789(8) 0.54240(4) 0.29577(5) 0.0330(2) Uani 1 1 d . . . . .
P2 P 0.12156(7) 0.54032(4) 0.36617(5) 0.0318(2) Uani 1 1 d . . . . .
P3 P 0.12308(9) 0.54171(5) 0.16287(5) 0.0389(2) Uani 1 1 d . . . . .
N3 N 0.3549(3) 0.75991(14) 0.42805(18) 0.0382(8) Uani 1 1 d . . . . .
N2 N 0.4521(3) 0.85820(15) 0.38670(19) 0.0403(8) Uani 1 1 d . . . . .
N1 N 0.3576(3) 0.85437(14) 0.34505(19) 0.0404(8) Uani 1 1 d . . . . .
N5 N 0.4477(3) 0.75773(15) 0.3075(2) 0.0425(8) Uani 1 1 d . . . . .
N4 N 0.4493(3) 0.77757(14) 0.4584(2) 0.0418(8) Uani 1 1 d . . . . .
N6 N 0.5278(3) 0.77445(15) 0.3563(2) 0.0441(9) Uani 1 1 d . . . . .
C49 C -0.0054(3) 0.56610(19) 0.3614(2) 0.0398(10) Uani 1 1 d . . . . .
C37 C 0.1822(3) 0.56060(15) 0.4538(2) 0.0315(8) Uani 1 1 d . . . . .
C31 C 0.4015(3) 0.47237(17) 0.3038(2) 0.0354(9) Uani 1 1 d . . . . .
C19 C 0.4598(3) 0.57110(16) 0.3713(2) 0.0343(8) Uani 1 1 d . . . . .
O1 O 0.0688(3) 0.79506(19) 0.3285(3) 0.0770(12) Uani 1 1 d . . . . .
C20 C 0.4520(3) 0.62428(17) 0.3811(2) 0.0400(9) Uani 1 1 d . . . . .
H20 H 0.4012 0.6432 0.3527 0.048 Uiso 1 1 calc R U . . .
C43 C 0.1023(3) 0.47069(17) 0.3750(2) 0.0352(9) Uani 1 1 d . . . . .
C44 C 0.1197(3) 0.44457(18) 0.4379(2) 0.0403(9) Uani 1 1 d . . . . .
H44 H 0.1433 0.4629 0.4784 0.048 Uiso 1 1 calc R U . . .
C38 C 0.1285(3) 0.57131(19) 0.5040(2) 0.0430(10) Uani 1 1 d . . . . .
H38 H 0.0589 0.5681 0.4937 0.052 Uiso 1 1 calc R U . . .
C54 C -0.0884(3) 0.5342(2) 0.3606(2) 0.0487(11) Uani 1 1 d . . . . .
H54 H -0.0819 0.4981 0.3604 0.058 Uiso 1 1 calc R U . . .
C32 C 0.4731(4) 0.44676(19) 0.2754(2) 0.0441(10) Uani 1 1 d . . . . .
H32 H 0.5157 0.4661 0.2543 0.053 Uiso 1 1 calc R U . . .
C67 C 0.1116(3) 0.47194(18) 0.1452(2) 0.0409(10) Uani 1 1 d . . . . .
C24 C 0.5349(4) 0.54294(19) 0.4155(2) 0.0455(10) Uani 1 1 d . . . . .
H24 H 0.5399 0.5071 0.4100 0.055 Uiso 1 1 calc R U . . .
C72 C 0.1958(4) 0.4409(2) 0.1681(2) 0.0482(11) Uani 1 1 d . . . . .
H72 H 0.2563 0.4563 0.1893 0.058 Uiso 1 1 calc R U . . .
C48 C 0.0669(4) 0.4418(2) 0.3148(2) 0.0490(11) Uani 1 1 d . . . . .
H48 H 0.0557 0.4583 0.2723 0.059 Uiso 1 1 calc R U . . .
C6 C 0.3977(4) 0.93825(18) 0.3608(2) 0.0449(10) Uani 1 1 d . . . . .
H6 H 0.3938 0.9744 0.3584 0.054 Uiso 1 1 calc R U . . .
C42 C 0.2857(3) 0.56582(17) 0.4709(2) 0.0387(9) Uani 1 1 d . . . . .
H42 H 0.3230 0.5589 0.4380 0.046 Uiso 1 1 calc R U . . .
C41 C 0.3345(3) 0.58116(18) 0.5364(2) 0.0415(10) Uani 1 1 d . . . . .
H41 H 0.4041 0.5841 0.5473 0.050 Uiso 1 1 calc R U . . .
C25 C 0.5443(3) 0.58415(17) 0.24950(15) 0.0739(19) Uani 1 1 d G U . . .
H25 H 0.5729 0.5907 0.2955 0.089 Uiso 1 1 calc R U . . .
O2 O 0.2045(4) 0.7975(2) 0.1607(2) 0.0843(14) Uani 1 1 d . . . . .
C5 C 0.3254(4) 0.90334(18) 0.3297(2) 0.0429(10) Uani 1 1 d . . . . .
C10 C 0.3212(4) 0.73233(16) 0.4753(2) 0.0387(9) Uani 1 1 d . . . . .
C55 C 0.1758(3) 0.5675(2) 0.0923(2) 0.0437(10) Uani 1 1 d . . . . .
C40 C 0.2806(4) 0.59209(18) 0.5854(2) 0.0434(10) Uani 1 1 d . . . . .
H40 H 0.3135 0.6030 0.6290 0.052 Uiso 1 1 calc R U . . .
C11 C 0.3947(4) 0.73128(18) 0.5362(2) 0.0465(11) Uani 1 1 d . . . . .
H11 H 0.3906 0.7144 0.5769 0.056 Uiso 1 1 calc R U . . .
C36 C 0.3405(4) 0.44199(19) 0.3358(2) 0.0457(11) Uani 1 1 d . . . . .
H36 H 0.2925 0.4581 0.3555 0.055 Uiso 1 1 calc R U . . .
C39 C 0.1782(4) 0.5869(2) 0.5697(2) 0.0480(11) Uani 1 1 d . . . . .
H39 H 0.1416 0.5937 0.6031 0.058 Uiso 1 1 calc R U . . .
C50 C -0.0181(4) 0.6197(2) 0.3614(3) 0.0513(12) Uani 1 1 d . . . . .
H50 H 0.0368 0.6413 0.3621 0.062 Uiso 1 1 calc R U . . .
C23 C 0.6009(4) 0.5680(2) 0.4669(3) 0.0565(13) Uani 1 1 d . . . . .
H23 H 0.6509 0.5492 0.4962 0.068 Uiso 1 1 calc R U . . .
C7 C 0.4776(4) 0.90882(18) 0.3965(2) 0.0430(10) Uani 1 1 d . . . . .
C68 C 0.0216(4) 0.4477(2) 0.1131(2) 0.0487(11) Uani 1 1 d . . . . .
H68 H -0.0355 0.4678 0.0971 0.058 Uiso 1 1 calc R U . . .
C15 C 0.4833(4) 0.72886(19) 0.2630(3) 0.0474(11) Uani 1 1 d . . . . .
C21 C 0.5192(4) 0.64902(19) 0.4327(2) 0.0463(11) Uani 1 1 d . . . . .
H21 H 0.5142 0.6848 0.4387 0.056 Uiso 1 1 calc R U . . .
C9 C 0.2201(4) 0.7075(2) 0.4613(3) 0.0500(11) Uani 1 1 d . . . . .
H9A H 0.1695 0.7337 0.4475 0.075 Uiso 1 1 calc R U . . .
H9B H 0.2101 0.6905 0.5021 0.075 Uiso 1 1 calc R U . . .
H9C H 0.2157 0.6824 0.4250 0.075 Uiso 1 1 calc R U . . .
C12 C 0.4745(4) 0.76005(19) 0.5244(2) 0.0472(11) Uani 1 1 d . . . . .
C56 C 0.1920(4) 0.5369(2) 0.0386(2) 0.0500(12) Uani 1 1 d . . . . .
H56 H 0.1766 0.5015 0.0372 0.060 Uiso 1 1 calc R U . . .
C16 C 0.5862(4) 0.7263(2) 0.2830(3) 0.0528(12) Uani 1 1 d . . . . .
H16 H 0.6293 0.7085 0.2608 0.063 Uiso 1 1 calc R U . . .
C22 C 0.5939(4) 0.6213(2) 0.4756(3) 0.0537(12) Uani 1 1 d . . . . .
H22 H 0.6394 0.6382 0.5103 0.064 Uiso 1 1 calc R U . . .
C35 C 0.3497(4) 0.3882(2) 0.3388(3) 0.0547(12) Uani 1 1 d . . . . .
H35 H 0.3086 0.3686 0.3607 0.066 Uiso 1 1 calc R U . . .
C34 C 0.4196(4) 0.36392(19) 0.3094(3) 0.0520(12) Uani 1 1 d . . . . .
H34 H 0.4252 0.3278 0.3107 0.062 Uiso 1 1 calc R U . . .
C17 C 0.6131(4) 0.75503(19) 0.3420(3) 0.0524(12) Uani 1 1 d . . . . .
C45 C 0.1022(4) 0.3915(2) 0.4404(3) 0.0547(13) Uani 1 1 d . . . . .
H45 H 0.1153 0.3742 0.4824 0.066 Uiso 1 1 calc R U . . .
C33 C 0.4817(4) 0.39332(19) 0.2779(2) 0.0477(11) Uani 1 1 d . . . . .
H33 H 0.5296 0.3769 0.2584 0.057 Uiso 1 1 calc R U . . .
C52 C -0.1932(4) 0.6102(3) 0.3592(3) 0.0665(17) Uani 1 1 d . . . . .
H52 H -0.2561 0.6247 0.3579 0.080 Uiso 1 1 calc R U . . .
C30 C 0.4507(2) 0.56036(14) 0.23136(13) 0.0421(10) Uani 1 1 d G U . . .
C2 C 0.1528(4) 0.7896(2) 0.3266(3) 0.0548(12) Uani 1 1 d . . . . .
C51 C -0.1119(4) 0.6418(3) 0.3603(3) 0.0638(15) Uani 1 1 d . . . . .
H51 H -0.1192 0.6778 0.3603 0.077 Uiso 1 1 calc R U . . .
C1 C 0.2315(3) 0.70946(17) 0.2913(2) 0.0394(9) Uani 1 1 d . . . . .
C3 C 0.2392(4) 0.7900(2) 0.2178(3) 0.0546(12) Uani 1 1 d . . . . .
C8 C 0.5771(4) 0.9265(2) 0.4374(3) 0.0543(12) Uani 1 1 d . . . . .
H8A H 0.5941 0.9070 0.4794 0.081 Uiso 1 1 calc R U . . .
H8B H 0.5738 0.9629 0.4478 0.081 Uiso 1 1 calc R U . . .
H8C H 0.6275 0.9211 0.4111 0.081 Uiso 1 1 calc R U . . .
C71 C 0.1908(4) 0.3874(2) 0.1596(3) 0.0529(12) Uani 1 1 d . . . . .
H71 H 0.2480 0.3672 0.1746 0.063 Uiso 1 1 calc R U . . .
C4 C 0.2232(4) 0.9143(2) 0.2853(3) 0.0552(12) Uani 1 1 d . . . . .
H4A H 0.2048 0.8866 0.2525 0.083 Uiso 1 1 calc R U . . .
H4B H 0.2248 0.9466 0.2614 0.083 Uiso 1 1 calc R U . . .
H4C H 0.1748 0.9165 0.3137 0.083 Uiso 1 1 calc R U . . .
C57 C 0.2316(4) 0.5593(3) -0.0135(3) 0.0595(14) Uani 1 1 d . . . . .
H57 H 0.2433 0.5386 -0.0493 0.071 Uiso 1 1 calc R U . . .
C69 C 0.0170(4) 0.3940(2) 0.1050(3) 0.0559(13) Uani 1 1 d . . . . .
H69 H -0.0431 0.3784 0.0832 0.067 Uiso 1 1 calc R U . . .
C53 C -0.1817(4) 0.5571(3) 0.3601(3) 0.0639(16) Uani 1 1 d . . . . .
H53 H -0.2369 0.5359 0.3604 0.077 Uiso 1 1 calc R U . . .
C47 C 0.0484(4) 0.3889(2) 0.3178(3) 0.0589(14) Uani 1 1 d . . . . .
H47 H 0.0246 0.3701 0.2776 0.071 Uiso 1 1 calc R U . . .
C13 C 0.5749(4) 0.7699(2) 0.5708(3) 0.0592(14) Uani 1 1 d . . . . .
H13A H 0.6268 0.7571 0.5494 0.089 Uiso 1 1 calc R U . . .
H13B H 0.5786 0.7523 0.6138 0.089 Uiso 1 1 calc R U . . .
H13C H 0.5837 0.8066 0.5788 0.089 Uiso 1 1 calc R U . . .
C70 C 0.1008(4) 0.3636(2) 0.1290(3) 0.0561(13) Uani 1 1 d . . . . .
H70 H 0.0970 0.3276 0.1247 0.067 Uiso 1 1 calc R U . . .
C58 C 0.2536(4) 0.6114(2) -0.0129(3) 0.0612(15) Uani 1 1 d . . . . .
H58 H 0.2791 0.6260 -0.0483 0.073 Uiso 1 1 calc R U . . .
C26 C 0.4080(2) 0.55059(15) 0.16255(15) 0.0553(13) Uani 1 1 d G U . . .
H26 H 0.3454 0.5347 0.1504 0.066 Uiso 1 1 calc R U . . .
C29 C 0.4587(3) 0.56460(16) 0.11187(12) 0.0631(15) Uani 1 1 d G U . . .
H29 H 0.4301 0.5581 0.0658 0.076 Uiso 1 1 calc R U . . .
C60 C 0.1986(4) 0.6206(2) 0.0929(3) 0.0548(12) Uani 1 1 d . . . . .
H60 H 0.1875 0.6416 0.1286 0.066 Uiso 1 1 calc R U . . .
B1 B 0.5107(4) 0.8091(2) 0.4162(3) 0.0424(11) Uani 1 1 d . . . . .
H1 H 0.5755 0.8190 0.4455 0.051 Uiso 1 1 calc R U . . .
C18 C 0.7141(4) 0.7629(2) 0.3880(4) 0.0680(16) Uani 1 1 d . . . . .
H18A H 0.7213 0.7986 0.4025 0.102 Uiso 1 1 calc R U . . .
H18B H 0.7652 0.7543 0.3635 0.102 Uiso 1 1 calc R U . . .
H18C H 0.7207 0.7408 0.4277 0.102 Uiso 1 1 calc R U . . .
C46 C 0.0651(5) 0.3643(2) 0.3802(3) 0.0643(15) Uani 1 1 d . . . . .
H46 H 0.0515 0.3289 0.3822 0.077 Uiso 1 1 calc R U . . .
C59 C 0.2377(5) 0.6419(2) 0.0403(3) 0.0657(15) Uani 1 1 d . . . . .
H59 H 0.2533 0.6772 0.0411 0.079 Uiso 1 1 calc R U . . .
C14 C 0.4140(4) 0.7029(2) 0.2031(3) 0.0597(13) Uani 1 1 d . . . . .
H14A H 0.3684 0.6804 0.2198 0.090 Uiso 1 1 calc R U . . .
H14B H 0.4529 0.6828 0.1776 0.090 Uiso 1 1 calc R U . . .
H14C H 0.3767 0.7290 0.1736 0.090 Uiso 1 1 calc R U . . .
C28 C 0.5523(3) 0.58839(18) 0.13001(18) 0.086(2) Uani 1 1 d G U . . .
H28 H 0.5863 0.5978 0.0961 0.103 Uiso 1 1 calc R U . . .
C27 C 0.5951(3) 0.5982(2) 0.1988(2) 0.104(3) Uani 1 1 d G U . . .
H27 H 0.6577 0.6141 0.2110 0.125 Uiso 1 1 calc R U . . .
C61 C -0.0067(4) 0.5637(2) 0.1365(2) 0.0470(11) Uani 1 1 d . . . . .
C62 C -0.0487(4) 0.5791(2) 0.0692(3) 0.0540(12) Uani 1 1 d . . . . .
H62 H -0.0094 0.5790 0.0364 0.065 Uiso 1 1 calc R U . . .
C66B C -0.0673(6) 0.5561(4) 0.1820(4) 0.058(2) Uani 0.789(13) 1 d . U P A 1
H66B H -0.0403 0.5423 0.2253 0.069 Uiso 0.789(13) 1 calc R U P A 1
C63 C -0.1478(5) 0.5945(3) 0.0506(3) 0.0717(17) Uani 1 1 d . . . . .
H63 H -0.1736 0.6092 0.0077 0.086 Uiso 1 1 calc R U . A 1
C65B C -0.1680(6) 0.5685(5) 0.1644(4) 0.076(3) Uani 0.789(13) 1 d . U P A 1
H65B H -0.2081 0.5644 0.1964 0.092 Uiso 0.789(13) 1 calc R U P A 1
C64B C -0.2095(9) 0.5872(6) 0.0988(6) 0.086(3) Uani 0.789(13) 1 d . U P A 1
H64B H -0.2777 0.5950 0.0865 0.103 Uiso 0.789(13) 1 calc R U P A 1
C66A C -0.0573(18) 0.5911(15) 0.1849(11) 0.050(6) Uani 0.211(13) 1 d . U P A 2
H66A H -0.0259 0.5921 0.2313 0.060 Uiso 0.211(13) 1 calc R U P A 2
C65A C -0.151(2) 0.6157(17) 0.1632(14) 0.073(8) Uani 0.211(13) 1 d . U P A 2
H65A H -0.1849 0.6292 0.1952 0.088 Uiso 0.211(13) 1 calc R U P A 2
C64A C -0.192(2) 0.6192(18) 0.0936(18) 0.066(8) Uani 0.211(13) 1 d . U P A 2
H64A H -0.2501 0.6386 0.0774 0.080 Uiso 0.211(13) 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
W1 C1 1.850(5) . ?
W1 C2 1.972(6) . ?
W1 C3 1.981(5) . ?
W1 N3 2.232(3) . ?
W1 N5 2.232(4) . ?
W1 N1 2.292(4) . ?
Se1 C1 1.798(5) . ?
Se1 Cu1 2.5019(8) . ?
Cu1 P1 2.3397(12) . ?
Cu1 P3 2.3679(12) . ?
Cu1 P2 2.4136(11) . ?
P1 C19 1.822(4) . ?
P1 C31 1.828(4) . ?
P1 C30 1.844(2) . ?
P2 C43 1.822(4) . ?
P2 C37 1.836(4) . ?
P2 C49 1.837(4) . ?
P3 C61 1.824(5) . ?
P3 C67 1.826(5) . ?
P3 C55 1.836(4) . ?
N3 C10 1.337(6) . ?
N3 N4 1.375(5) . ?
N2 C7 1.349(6) . ?
N2 N1 1.376(5) . ?
N2 B1 1.540(6) . ?
N1 C5 1.345(6) . ?
N5 C15 1.326(6) . ?
N5 N6 1.363(6) . ?
N4 C12 1.362(6) . ?
N4 B1 1.538(6) . ?
N6 C17 1.351(6) . ?
N6 B1 1.546(7) . ?
C49 C50 1.387(7) . ?
C49 C54 1.396(7) . ?
C37 C42 1.385(6) . ?
C37 C38 1.389(6) . ?
C31 C36 1.393(6) . ?
C31 C32 1.396(6) . ?
C19 C20 1.387(6) . ?
C19 C24 1.398(6) . ?
O1 C2 1.163(7) . ?
C20 C21 1.375(7) . ?
C20 H20 0.9300 . ?
C43 C44 1.394(6) . ?
C43 C48 1.403(6) . ?
C44 C45 1.388(7) . ?
C44 H44 0.9300 . ?
C38 C39 1.394(6) . ?
C38 H38 0.9300 . ?
C54 C53 1.399(7) . ?
C54 H54 0.9300 . ?
C32 C33 1.378(7) . ?
C32 H32 0.9300 . ?
C67 C72 1.390(7) . ?
C67 C68 1.400(6) . ?
C24 C23 1.368(7) . ?
C24 H24 0.9300 . ?
C72 C71 1.385(7) . ?
C72 H72 0.9300 . ?
C48 C47 1.386(7) . ?
C48 H48 0.9300 . ?
C6 C5 1.376(7) . ?
C6 C7 1.388(7) . ?
C6 H6 0.9300 . ?
C42 C41 1.386(6) . ?
C42 H42 0.9300 . ?
C41 C40 1.372(7) . ?
C41 H41 0.9300 . ?
C25 C30 1.3900 . ?
C25 C27 1.3900 . ?
C25 H25 0.9300 . ?
O2 C3 1.149(6) . ?
C5 C4 1.506(7) . ?
C10 C11 1.395(7) . ?
C10 C9 1.489(7) . ?
C55 C56 1.385(7) . ?
C55 C60 1.397(7) . ?
C40 C39 1.370(7) . ?
C40 H40 0.9300 . ?
C11 C12 1.378(7) . ?
C11 H11 0.9300 . ?
C36 C35 1.387(7) . ?
C36 H36 0.9300 . ?
C39 H39 0.9300 . ?
C50 C51 1.395(7) . ?
C50 H50 0.9300 . ?
C23 C22 1.385(8) . ?
C23 H23 0.9300 . ?
C7 C8 1.494(7) . ?
C68 C69 1.388(7) . ?
C68 H68 0.9300 . ?
C15 C16 1.374(8) . ?
C15 C14 1.507(7) . ?
C21 C22 1.377(7) . ?
C21 H21 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C12 C13 1.496(7) . ?
C56 C57 1.394(7) . ?
C56 H56 0.9300 . ?
C16 C17 1.367(8) . ?
C16 H16 0.9300 . ?
C22 H22 0.9300 . ?
C35 C34 1.372(8) . ?
C35 H35 0.9300 . ?
C34 C33 1.383(8) . ?
C34 H34 0.9300 . ?
C17 C18 1.493(8) . ?
C45 C46 1.383(8) . ?
C45 H45 0.9300 . ?
C33 H33 0.9300 . ?
C52 C51 1.371(9) . ?
C52 C53 1.374(9) . ?
C52 H52 0.9300 . ?
C30 C26 1.3900 . ?
C51 H51 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C71 C70 1.387(7) . ?
C71 H71 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C57 C58 1.371(8) . ?
C57 H57 0.9300 . ?
C69 C70 1.381(8) . ?
C69 H69 0.9300 . ?
C53 H53 0.9300 . ?
C47 C46 1.368(8) . ?
C47 H47 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C70 H70 0.9300 . ?
C58 C59 1.372(9) . ?
C58 H58 0.9300 . ?
C26 C29 1.3900 . ?
C26 H26 0.9300 . ?
C29 C28 1.3900 . ?
C29 H29 0.9300 . ?
C60 C59 1.389(7) . ?
C60 H60 0.9300 . ?
B1 H1 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C46 H46 0.9300 . ?
C59 H59 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C28 C27 1.3900 . ?
C28 H28 0.9300 . ?
C27 H27 0.9300 . ?
C61 C66B 1.368(9) . ?
C61 C62 1.395(7) . ?
C61 C66A 1.48(3) . ?
C62 C63 1.380(8) . ?
C62 H62 0.9300 . ?
C66B C65B 1.379(11) . ?
C66B H66B 0.9300 . ?
C63 C64A 1.31(3) . ?
C63 C64B 1.421(13) . ?
C63 H63 0.9300 . ?
C65B C64B 1.391(13) . ?
C65B H65B 0.9300 . ?
C64B H64B 0.9300 . ?
C66A C65A 1.41(4) . ?
C66A H66A 0.9300 . ?
C65A C64A 1.38(4) . ?
C65A H65A 0.9300 . ?
C64A H64A 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 W1 C2 81.3(2) . . ?
C1 W1 C3 83.3(2) . . ?
C2 W1 C3 85.5(2) . . ?
C1 W1 N3 100.64(16) . . ?
C2 W1 N3 96.28(18) . . ?
C3 W1 N3 175.88(19) . . ?
C1 W1 N5 100.61(17) . . ?
C2 W1 N5 177.92(19) . . ?
C3 W1 N5 95.4(2) . . ?
N3 W1 N5 82.68(14) . . ?
C1 W1 N1 177.80(17) . . ?
C2 W1 N1 97.12(19) . . ?
C3 W1 N1 95.05(18) . . ?
N3 W1 N1 81.05(13) . . ?
N5 W1 N1 80.96(14) . . ?
C1 Se1 Cu1 121.58(14) . . ?
P1 Cu1 P3 111.13(4) . . ?
P1 Cu1 P2 116.47(4) . . ?
P3 Cu1 P2 115.88(4) . . ?
P1 Cu1 Se1 120.79(4) . . ?
P3 Cu1 Se1 90.92(4) . . ?
P2 Cu1 Se1 98.89(4) . . ?
C19 P1 C31 105.16(19) . . ?
C19 P1 C30 98.41(17) . . ?
C31 P1 C30 101.25(18) . . ?
C19 P1 Cu1 116.85(13) . . ?
C31 P1 Cu1 113.10(14) . . ?
C30 P1 Cu1 119.69(12) . . ?
C43 P2 C37 103.39(19) . . ?
C43 P2 C49 101.8(2) . . ?
C37 P2 C49 99.84(19) . . ?
C43 P2 Cu1 114.66(13) . . ?
C37 P2 Cu1 116.32(13) . . ?
C49 P2 Cu1 118.42(14) . . ?
C61 P3 C67 102.2(2) . . ?
C61 P3 C55 100.7(2) . . ?
C67 P3 C55 103.8(2) . . ?
C61 P3 Cu1 116.08(16) . . ?
C67 P3 Cu1 114.80(14) . . ?
C55 P3 Cu1 117.11(15) . . ?
C10 N3 N4 107.4(3) . . ?
C10 N3 W1 131.4(3) . . ?
N4 N3 W1 121.0(3) . . ?
C7 N2 N1 109.5(4) . . ?
C7 N2 B1 129.7(4) . . ?
N1 N2 B1 120.8(4) . . ?
C5 N1 N2 106.7(4) . . ?
C5 N1 W1 134.2(3) . . ?
N2 N1 W1 119.1(3) . . ?
C15 N5 N6 107.4(4) . . ?
C15 N5 W1 130.9(3) . . ?
N6 N5 W1 121.4(3) . . ?
C12 N4 N3 109.3(4) . . ?
C12 N4 B1 130.4(4) . . ?
N3 N4 B1 120.2(4) . . ?
C17 N6 N5 109.1(4) . . ?
C17 N6 B1 131.0(4) . . ?
N5 N6 B1 119.9(4) . . ?
C50 C49 C54 118.8(4) . . ?
C50 C49 P2 118.3(4) . . ?
C54 C49 P2 122.9(4) . . ?
C42 C37 C38 118.2(4) . . ?
C42 C37 P2 119.0(3) . . ?
C38 C37 P2 122.8(3) . . ?
C36 C31 C32 117.5(4) . . ?
C36 C31 P1 118.7(3) . . ?
C32 C31 P1 123.6(4) . . ?
C20 C19 C24 119.3(4) . . ?
C20 C19 P1 117.5(3) . . ?
C24 C19 P1 122.9(3) . . ?
C21 C20 C19 120.0(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C44 C43 C48 118.1(4) . . ?
C44 C43 P2 124.0(3) . . ?
C48 C43 P2 117.9(3) . . ?
C45 C44 C43 120.6(5) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C37 C38 C39 120.5(4) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C49 C54 C53 119.2(5) . . ?
C49 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C33 C32 C31 121.1(5) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C72 C67 C68 118.3(5) . . ?
C72 C67 P3 118.0(3) . . ?
C68 C67 P3 123.6(4) . . ?
C23 C24 C19 120.0(4) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C71 C72 C67 120.9(5) . . ?
C71 C72 H72 119.6 . . ?
C67 C72 H72 119.6 . . ?
C47 C48 C43 121.0(5) . . ?
C47 C48 H48 119.5 . . ?
C43 C48 H48 119.5 . . ?
C5 C6 C7 106.3(4) . . ?
C5 C6 H6 126.8 . . ?
C7 C6 H6 126.8 . . ?
C37 C42 C41 121.0(4) . . ?
C37 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C40 C41 C42 120.3(4) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C30 C25 C27 120.0 . . ?
C30 C25 H25 120.0 . . ?
C27 C25 H25 120.0 . . ?
N1 C5 C6 109.9(4) . . ?
N1 C5 C4 121.5(4) . . ?
C6 C5 C4 128.6(4) . . ?
N3 C10 C11 109.3(4) . . ?
N3 C10 C9 122.7(4) . . ?
C11 C10 C9 128.0(4) . . ?
C56 C55 C60 119.3(4) . . ?
C56 C55 P3 122.7(4) . . ?
C60 C55 P3 118.0(4) . . ?
C39 C40 C41 119.8(4) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C12 C11 C10 106.7(4) . . ?
C12 C11 H11 126.7 . . ?
C10 C11 H11 126.7 . . ?
C35 C36 C31 121.3(4) . . ?
C35 C36 H36 119.3 . . ?
C31 C36 H36 119.3 . . ?
C40 C39 C38 120.2(4) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C49 C50 C51 121.2(5) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?
C24 C23 C22 120.4(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
N2 C7 C6 107.6(4) . . ?
N2 C7 C8 123.2(4) . . ?
C6 C7 C8 129.2(4) . . ?
C69 C68 C67 120.5(5) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
N5 C15 C16 109.4(5) . . ?
N5 C15 C14 121.2(5) . . ?
C16 C15 C14 129.3(5) . . ?
C20 C21 C22 120.5(5) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C12 C11 107.4(4) . . ?
N4 C12 C13 123.0(5) . . ?
C11 C12 C13 129.6(5) . . ?
C55 C56 C57 119.5(5) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C17 C16 C15 106.8(5) . . ?
C17 C16 H16 126.6 . . ?
C15 C16 H16 126.6 . . ?
C21 C22 C23 119.7(5) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C34 C35 C36 120.0(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C34 C33 119.7(5) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
N6 C17 C16 107.3(5) . . ?
N6 C17 C18 122.9(5) . . ?
C16 C17 C18 129.6(5) . . ?
C46 C45 C44 119.8(5) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C32 C33 C34 120.3(4) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C51 C52 C53 119.8(5) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C25 C30 C26 120.0 . . ?
C25 C30 P1 122.20(18) . . ?
C26 C30 P1 117.78(18) . . ?
O1 C2 W1 173.5(5) . . ?
C52 C51 C50 119.7(6) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
Se1 C1 W1 167.0(3) . . ?
O2 C3 W1 175.6(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C72 C71 C70 120.4(5) . . ?
C72 C71 H71 119.8 . . ?
C70 C71 H71 119.8 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C58 C57 C56 121.1(5) . . ?
C58 C57 H57 119.4 . . ?
C56 C57 H57 119.4 . . ?
C70 C69 C68 120.5(5) . . ?
C70 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
C52 C53 C54 121.3(6) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C46 C47 C48 119.7(5) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C69 C70 C71 119.4(5) . . ?
C69 C70 H70 120.3 . . ?
C71 C70 H70 120.3 . . ?
C57 C58 C59 119.6(5) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 H58 120.2 . . ?
C29 C26 C30 120.0 . . ?
C29 C26 H26 120.0 . . ?
C30 C26 H26 120.0 . . ?
C26 C29 C28 120.0 . . ?
C26 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C59 C60 C55 120.0(5) . . ?
C59 C60 H60 120.0 . . ?
C55 C60 H60 120.0 . . ?
N4 B1 N2 109.9(4) . . ?
N4 B1 N6 108.1(4) . . ?
N2 B1 N6 109.2(4) . . ?
N4 B1 H1 109.9 . . ?
N2 B1 H1 109.9 . . ?
N6 B1 H1 109.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C47 C46 C45 120.8(5) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C58 C59 C60 120.6(6) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C27 C25 120.0 . . ?
C28 C27 H27 120.0 . . ?
C25 C27 H27 120.0 . . ?
C66B C61 C62 119.8(5) . . ?
C62 C61 C66A 109.8(11) . . ?
C66B C61 P3 117.0(4) . . ?
C62 C61 P3 122.3(4) . . ?
C66A C61 P3 121.4(9) . . ?
C63 C62 C61 120.8(5) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C61 C66B C65B 120.7(7) . . ?
C61 C66B H66B 119.6 . . ?
C65B C66B H66B 119.6 . . ?
C64A C63 C62 121.8(16) . . ?
C62 C63 C64B 118.1(7) . . ?
C62 C63 H63 120.9 . . ?
C64B C63 H63 120.9 . . ?
C66B C65B C64B 119.8(8) . . ?
C66B C65B H65B 120.1 . . ?
C64B C65B H65B 120.1 . . ?
C65B C64B C63 120.1(9) . . ?
C65B C64B H64B 120.0 . . ?
C63 C64B H64B 120.0 . . ?
C65A C66A C61 122.4(19) . . ?
C65A C66A H66A 118.8 . . ?
C61 C66A H66A 118.8 . . ?
C64A C65A C66A 119(3) . . ?
C64A C65A H65A 120.7 . . ?
C66A C65A H65A 120.7 . . ?
C63 C64A C65A 119(3) . . ?
C63 C64A H64A 120.7 . . ?
C65A C64A H64A 120.7 . . ?

_refine_diff_density_max         1.975
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.086


