# Electronic Supplementary Material (ESI) for ChemComm.
# 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 1955818'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-09-25 deposited with the CCDC.	2019-11-25 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         'C23 H26 B N7 O2 W, C2 H3 N'
_chemical_formula_sum            'C25 H29 B N8 O2 W'
_chemical_formula_weight         668.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   15.3086(6)
_cell_length_b                   9.8592(4)
_cell_length_c                   17.7914(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.715(4)
_cell_angle_gamma                90
_cell_volume                     2666.84(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    9051
_cell_measurement_theta_min      3.6400
_cell_measurement_theta_max      28.5670

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    4.370
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70386
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1872
_diffrn_reflns_number            14443
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.325
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4702
_reflns_number_gt                4122
_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)+15.8480P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4702
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.0865
_refine_ls_wR_factor_gt          0.0833
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.163
_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 0.24134(2) 0.36190(3) 0.74052(2) 0.02117(10) Uani 1 1 d . . . . .
N3 N 0.1549(4) 0.5359(6) 0.7117(3) 0.0184(13) Uani 1 1 d . . . . .
N1 N 0.1821(3) 0.3713(6) 0.8527(3) 0.0198(12) Uani 1 1 d . . . . .
N5 N 0.3248(4) 0.5212(6) 0.7966(3) 0.0218(14) Uani 1 1 d . . . . .
N2 N 0.1657(4) 0.4954(6) 0.8838(3) 0.0200(13) Uani 1 1 d . . . . .
O1 O 0.1083(4) 0.1381(7) 0.6706(3) 0.0540(17) Uani 1 1 d . . . . .
N4 N 0.1398(3) 0.6330(6) 0.7644(3) 0.0181(12) Uani 1 1 d . . . . .
N6 N 0.2903(4) 0.6245(6) 0.8371(3) 0.0227(13) Uani 1 1 d . . . . .
O2 O 0.3606(4) 0.1188(7) 0.8017(3) 0.0499(17) Uani 1 1 d . . . . .
C3 C 0.3163(5) 0.2108(9) 0.7799(4) 0.0296(19) Uani 1 1 d . . . . .
C1 C 0.2922(5) 0.3269(8) 0.6557(4) 0.0313(19) Uani 1 1 d . . . . .
C2 C 0.1557(6) 0.2233(9) 0.6972(5) 0.041(2) Uani 1 1 d . . . . .
N7 N 0.3282(4) 0.1310(8) 0.5846(3) 0.0369(16) Uani 1 1 d . . . . .
C16 C 0.1624(5) 0.2781(7) 0.9026(4) 0.0226(16) Uani 1 1 d . . . . .
C23 C 0.0827(4) 0.7267(8) 0.7330(4) 0.0258(17) Uani 1 1 d . . . . .
C18 C 0.1376(5) 0.4776(8) 0.9517(4) 0.0263(17) Uani 1 1 d . . . . .
C17 C 0.1334(4) 0.3406(8) 0.9645(4) 0.0252(17) Uani 1 1 d . . . . .
H17 H 0.114687 0.298225 1.006566 0.030 Uiso 1 1 calc R U . . .
C11 C 0.4110(5) 0.5474(9) 0.8007(4) 0.0319(19) Uani 1 1 d . . . . .
C22 C 0.0608(5) 0.6920(8) 0.6584(4) 0.0308(19) Uani 1 1 d . . . . .
H22 H 0.022548 0.737631 0.622620 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3315(5) 0.2686(9) 0.5920(4) 0.0301(19) Uani 1 1 d . . . . .
C15 C 0.1699(5) 0.1303(8) 0.8891(4) 0.0323(18) Uani 1 1 d . . . . .
H15A H 0.159836 0.112382 0.835764 0.048 Uiso 1 1 calc R U . . .
H15B H 0.126967 0.082828 0.914352 0.048 Uiso 1 1 calc R U . . .
H15C H 0.227764 0.099932 0.908530 0.048 Uiso 1 1 calc R U . . .
C10 C 0.4706(5) 0.4562(10) 0.7615(5) 0.048(2) Uani 1 1 d . . . . .
H10A H 0.468826 0.366102 0.781764 0.072 Uiso 1 1 calc R U . . .
H10B H 0.529720 0.490113 0.769625 0.072 Uiso 1 1 calc R U . . .
H10C H 0.451140 0.454278 0.708235 0.072 Uiso 1 1 calc R U . . .
C21 C 0.1076(5) 0.5751(8) 0.6476(4) 0.0266(17) Uani 1 1 d . . . . .
C5 C 0.3723(5) 0.3546(10) 0.5444(4) 0.041(2) Uani 1 1 d . . . . .
H5 H 0.373314 0.447935 0.552081 0.049 Uiso 1 1 calc R U . . .
C24 C 0.0537(5) 0.8465(9) 0.7749(5) 0.041(2) Uani 1 1 d . . . . .
H24A H 0.031018 0.816614 0.820136 0.062 Uiso 1 1 calc R U . . .
H24B H 0.008506 0.894210 0.743406 0.062 Uiso 1 1 calc R U . . .
H24C H 0.102796 0.905926 0.787959 0.062 Uiso 1 1 calc R U . . .
B1 B 0.1914(6) 0.6260(9) 0.8446(5) 0.0251(18) Uani 1 1 d . . . . .
C12 C 0.4321(5) 0.6631(9) 0.8434(4) 0.037(2) Uani 1 1 d . . . . .
H12 H 0.487470 0.702029 0.854197 0.045 Uiso 1 1 calc R U . . .
C13 C 0.3563(5) 0.7075(8) 0.8661(4) 0.0310(19) Uani 1 1 d . . . . .
C19 C 0.1158(6) 0.5919(9) 1.0005(4) 0.043(2) Uani 1 1 d . . . . .
H19A H 0.165571 0.651306 1.009603 0.064 Uiso 1 1 calc R U . . .
H19B H 0.101077 0.557083 1.047839 0.064 Uiso 1 1 calc R U . . .
H19C H 0.066567 0.641223 0.975662 0.064 Uiso 1 1 calc R U . . .
C20 C 0.1078(6) 0.4944(10) 0.5755(4) 0.042(2) Uani 1 1 d . . . . .
H20A H 0.167389 0.474428 0.567381 0.063 Uiso 1 1 calc R U . . .
H20B H 0.080161 0.546295 0.533669 0.063 Uiso 1 1 calc R U . . .
H20C H 0.076156 0.411232 0.579638 0.063 Uiso 1 1 calc R U . . .
C25 C 0.2896(6) 0.8479(10) 0.6824(5) 0.049(2) Uani 1 1 d . . . . .
H25A H 0.287652 0.938330 0.662261 0.073 Uiso 1 1 calc R U . . .
H25B H 0.314071 0.849882 0.734577 0.073 Uiso 1 1 calc R U . . .
H25C H 0.231162 0.811279 0.678414 0.073 Uiso 1 1 calc R U . . .
C6 C 0.4120(6) 0.2968(11) 0.4844(5) 0.050(3) Uani 1 1 d . . . . .
H6 H 0.440311 0.350939 0.451900 0.060 Uiso 1 1 calc R U . . .
C7 C 0.4080(6) 0.1581(11) 0.4751(5) 0.049(3) Uani 1 1 d . . . . .
H7 H 0.433139 0.116527 0.435879 0.059 Uiso 1 1 calc R U . . .
C14 C 0.3391(6) 0.8297(9) 0.9123(5) 0.047(2) Uani 1 1 d . . . . .
H14A H 0.306464 0.895439 0.880646 0.071 Uiso 1 1 calc R U . . .
H14B H 0.394080 0.868476 0.933450 0.071 Uiso 1 1 calc R U . . .
H14C H 0.305825 0.803422 0.952439 0.071 Uiso 1 1 calc R U . . .
C8 C 0.3655(6) 0.0819(10) 0.5254(5) 0.046(2) Uani 1 1 d . . . . .
H8 H 0.362611 -0.011284 0.517488 0.056 Uiso 1 1 calc R U . . .
C26 C 0.3442(9) 0.7632(12) 0.6397(6) 0.065(3) Uani 1 1 d . . . . .
N8 N 0.3885(11) 0.6962(12) 0.6068(6) 0.119(5) Uani 1 1 d . . . . .
H1 H 0.174(4) 0.710(7) 0.871(3) 0.007(16) 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 1.810(7) . ?
W1 C3 1.960(8) . ?
W1 C2 1.986(10) . ?
W1 N5 2.190(6) . ?
W1 N3 2.191(6) . ?
W1 N1 2.290(5) . ?
N3 C21 1.335(9) . ?
N3 N4 1.379(8) . ?
N1 C16 1.335(9) . ?
N1 N2 1.377(8) . ?
N5 C11 1.338(9) . ?
N5 N6 1.387(8) . ?
N2 C18 1.342(9) . ?
N2 B1 1.537(10) . ?
O1 C2 1.173(11) . ?
N4 C23 1.347(9) . ?
N4 B1 1.550(10) . ?
N6 C13 1.354(9) . ?
N6 B1 1.537(10) . ?
O2 C3 1.171(9) . ?
C1 C4 1.463(10) . ?
N7 C8 1.345(10) . ?
N7 C4 1.363(11) . ?
C16 C17 1.382(10) . ?
C16 C15 1.483(11) . ?
C23 C22 1.374(10) . ?
C23 C24 1.491(11) . ?
C18 C17 1.373(11) . ?
C18 C19 1.484(10) . ?
C17 H17 0.9300 . ?
C11 C12 1.387(12) . ?
C11 C10 1.508(12) . ?
C22 C21 1.381(11) . ?
C22 H22 0.9300 . ?
C4 C5 1.397(11) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C21 C20 1.510(11) . ?
C5 C6 1.408(11) . ?
C5 H5 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
B1 H1 1.00(6) . ?
C12 C13 1.346(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.499(11) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C25 C26 1.456(16) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C6 C7 1.378(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.387(13) . ?
C7 H7 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C8 H8 0.9300 . ?
C26 N8 1.154(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 C3 82.1(3) . . ?
C1 W1 C2 82.7(3) . . ?
C3 W1 C2 87.0(3) . . ?
C1 W1 N5 103.4(3) . . ?
C3 W1 N5 95.5(3) . . ?
C2 W1 N5 173.6(3) . . ?
C1 W1 N3 105.1(3) . . ?
C3 W1 N3 172.6(3) . . ?
C2 W1 N3 95.5(3) . . ?
N5 W1 N3 81.3(2) . . ?
C1 W1 N1 171.0(3) . . ?
C3 W1 N1 89.7(3) . . ?
C2 W1 N1 93.2(3) . . ?
N5 W1 N1 81.0(2) . . ?
N3 W1 N1 83.2(2) . . ?
C21 N3 N4 105.2(6) . . ?
C21 N3 W1 132.8(5) . . ?
N4 N3 W1 122.0(4) . . ?
C16 N1 N2 106.2(5) . . ?
C16 N1 W1 133.9(5) . . ?
N2 N1 W1 119.7(4) . . ?
C11 N5 N6 105.2(6) . . ?
C11 N5 W1 133.0(5) . . ?
N6 N5 W1 121.8(4) . . ?
C18 N2 N1 109.8(6) . . ?
C18 N2 B1 130.0(6) . . ?
N1 N2 B1 119.6(5) . . ?
C23 N4 N3 110.3(5) . . ?
C23 N4 B1 130.4(6) . . ?
N3 N4 B1 119.2(5) . . ?
C13 N6 N5 109.3(6) . . ?
C13 N6 B1 131.2(7) . . ?
N5 N6 B1 119.4(6) . . ?
O2 C3 W1 178.4(7) . . ?
C4 C1 W1 167.8(7) . . ?
O1 C2 W1 177.0(8) . . ?
C8 N7 C4 114.8(8) . . ?
N1 C16 C17 110.0(7) . . ?
N1 C16 C15 122.8(6) . . ?
C17 C16 C15 127.2(7) . . ?
N4 C23 C22 107.6(7) . . ?
N4 C23 C24 123.6(7) . . ?
C22 C23 C24 128.8(7) . . ?
N2 C18 C17 107.7(6) . . ?
N2 C18 C19 123.1(7) . . ?
C17 C18 C19 129.2(7) . . ?
C18 C17 C16 106.3(7) . . ?
C18 C17 H17 126.9 . . ?
C16 C17 H17 126.9 . . ?
N5 C11 C12 110.7(7) . . ?
N5 C11 C10 120.4(8) . . ?
C12 C11 C10 128.9(8) . . ?
C23 C22 C21 105.7(7) . . ?
C23 C22 H22 127.1 . . ?
C21 C22 H22 127.1 . . ?
N7 C4 C5 124.0(7) . . ?
N7 C4 C1 116.9(7) . . ?
C5 C4 C1 119.0(8) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C21 C22 111.1(7) . . ?
N3 C21 C20 121.2(7) . . ?
C22 C21 C20 127.6(7) . . ?
C4 C5 C6 118.5(9) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
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 . . ?
N6 B1 N2 109.8(6) . . ?
N6 B1 N4 108.8(6) . . ?
N2 B1 N4 108.9(6) . . ?
N6 B1 H1 112(4) . . ?
N2 B1 H1 113(4) . . ?
N4 B1 H1 105(4) . . ?
C13 C12 C11 106.1(7) . . ?
C13 C12 H12 126.9 . . ?
C11 C12 H12 126.9 . . ?
C12 C13 N6 108.6(7) . . ?
C12 C13 C14 129.7(8) . . ?
N6 C13 C14 121.6(7) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C7 C6 C5 118.4(9) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C6 C7 C8 118.5(8) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N7 C8 C7 125.8(9) . . ?
N7 C8 H8 117.1 . . ?
C7 C8 H8 117.1 . . ?
N8 C26 C25 179.0(14) . . ?

_refine_diff_density_max         1.919
_refine_diff_density_min         -1.841
_refine_diff_density_rms         0.150

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

data_Compound_5
_database_code_depnum_ccdc_archive 'CCDC 1955819'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-09-25 deposited with the CCDC.	2019-11-25 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         'C41 H48 B3 N13 O4 W2, B F4, 2(C H2 Cl2), H2 O'
_chemical_formula_sum            'C43 H54 B3 Cl4 F4 N13 O5 W2'
_chemical_formula_weight         1450.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   15.8519(8)
_cell_length_b                   24.1231(13)
_cell_length_c                   14.0794(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5383.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    6098
_cell_measurement_theta_min      4.1490
_cell_measurement_theta_max      28.0520

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_F_000             2840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    4.538
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93161
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1872
_diffrn_reflns_number            22428
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.277
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4868
_reflns_number_gt                3484
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+42.8874P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4868
_refine_ls_number_parameters     350
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.017
_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 0.49485(2) 0.40738(2) 0.25710(2) 0.02032(10) Uani 1 1 d . . . . .
Cl3 Cl 0.7617(3) 0.2500 0.1192(3) 0.0821(13) Uani 1 2 d S T P . .
Cl4 Cl 0.7188(3) 0.2500 -0.0816(3) 0.0752(11) Uani 1 2 d S T P . .
Cl2 Cl 0.5172(3) 0.7500 0.0885(4) 0.1056(17) Uani 1 2 d S T P . .
N3 N 0.4062(3) 0.4771(2) 0.2428(4) 0.0211(12) Uani 1 1 d . . . . .
C3 C 0.4382(4) 0.3787(3) 0.3726(5) 0.0279(17) Uani 1 1 d . . . . .
N1 N 0.5657(3) 0.4699(2) 0.3467(4) 0.0208(13) Uani 1 1 d . . . . .
N5 N 0.5581(3) 0.4496(3) 0.1393(4) 0.0226(13) Uani 1 1 d . . . . .
N4 N 0.4352(3) 0.5304(2) 0.2344(4) 0.0215(12) Uani 1 1 d . . . . .
C2 C 0.5849(4) 0.3536(3) 0.2775(5) 0.0286(17) Uani 1 1 d . . . . .
O2 O 0.4034(4) 0.3602(3) 0.4370(4) 0.0509(16) Uani 1 1 d . . . . .
O1 O 0.6397(4) 0.3214(3) 0.2889(4) 0.0575(17) Uani 1 1 d . . . . .
C1 C 0.4374(4) 0.3507(3) 0.1976(5) 0.0281(17) Uani 1 1 d . . . . .
Cl1 Cl 0.6811(4) 0.7500 0.1731(4) 0.165(3) Uani 1 2 d S T P . .
N6 N 0.5637(3) 0.5065(3) 0.1370(4) 0.0252(14) Uani 1 1 d . . . . .
C4 C 0.3977(4) 0.3019(3) 0.1683(5) 0.0324(18) Uani 1 1 d . . . . .
N2 N 0.5756(3) 0.5232(2) 0.3131(4) 0.0218(13) Uani 1 1 d . . . . .
C17 C 0.2672(4) 0.4312(3) 0.2698(6) 0.037(2) Uani 1 1 d . . . . .
H17A H 0.2826 0.4036 0.2238 0.056 Uiso 1 1 calc R U . . .
H17B H 0.2096 0.4420 0.2599 0.056 Uiso 1 1 calc R U . . .
H17C H 0.2734 0.4162 0.3325 0.056 Uiso 1 1 calc R U . . .
C13 C 0.5962(4) 0.4306(3) 0.0601(5) 0.0287(17) Uani 1 1 d . . . . .
C18 C 0.3233(4) 0.4807(3) 0.2590(5) 0.0249(15) Uani 1 1 d . . . . .
N7 N 0.4270(5) 0.2500 0.1988(6) 0.034(2) Uani 1 2 d S T P . .
H7 H 0.4669 0.2500 0.2403 0.040 Uiso 1 2 calc R U P . .
C20 C 0.3713(4) 0.5668(3) 0.2465(5) 0.0271(16) Uani 1 1 d . . . . .
C5 C 0.3267(5) 0.2995(3) 0.1112(5) 0.0370(19) Uani 1 1 d . . . . .
H5 H 0.3022 0.3326 0.0920 0.044 Uiso 1 1 calc R U . . .
C14 C 0.6254(4) 0.4747(4) 0.0079(5) 0.0322(18) Uani 1 1 d . . . . .
H14 H 0.6534 0.4730 -0.0501 0.039 Uiso 1 1 calc R U . . .
C8 C 0.6048(4) 0.4691(3) 0.4315(4) 0.0269(16) Uani 1 1 d . . . . .
O3 O 0.5032(5) 0.2500 0.3793(7) 0.063(3) Uani 1 2 d S T P . .
C15 C 0.6054(4) 0.5219(3) 0.0575(4) 0.0277(17) Uani 1 1 d . . . . .
C12 C 0.6043(5) 0.3710(4) 0.0397(5) 0.038(2) Uani 1 1 d . . . . .
H12A H 0.6352 0.3534 0.0900 0.058 Uiso 1 1 calc R U . . .
H12B H 0.6337 0.3660 -0.0192 0.058 Uiso 1 1 calc R U . . .
H12C H 0.5491 0.3547 0.0352 0.058 Uiso 1 1 calc R U . . .
B1 B 0.5312(5) 0.5416(4) 0.2204(5) 0.0255(18) Uani 1 1 d . . . . .
H1 H 0.5428(9) 0.587(3) 0.2067(10) 0.031 Uiso 1 1 calc R U . . .
C11 C 0.6418(5) 0.6131(3) 0.3586(5) 0.0348(18) Uani 1 1 d . . . . .
H11A H 0.6557 0.6187 0.2930 0.052 Uiso 1 1 calc R U . . .
H11B H 0.6891 0.6233 0.3975 0.052 Uiso 1 1 calc R U . . .
H11C H 0.5940 0.6356 0.3751 0.052 Uiso 1 1 calc R U . . .
C9 C 0.6401(4) 0.5196(3) 0.4496(5) 0.0321(18) Uani 1 1 d . . . . .
H9 H 0.6713 0.5291 0.5031 0.038 Uiso 1 1 calc R U . . .
C10 C 0.6210(4) 0.5537(3) 0.3747(5) 0.0271(17) Uani 1 1 d . . . . .
C21 C 0.3835(5) 0.6282(3) 0.2444(5) 0.0375(18) Uani 1 1 d . . . . .
H21A H 0.4151 0.6394 0.2993 0.056 Uiso 1 1 calc R U . . .
H21B H 0.3295 0.6462 0.2447 0.056 Uiso 1 1 calc R U . . .
H21C H 0.4138 0.6383 0.1880 0.056 Uiso 1 1 calc R U . . .
C16 C 0.6234(5) 0.5800(4) 0.0325(5) 0.041(2) Uani 1 1 d . . . . .
H16A H 0.5734 0.6020 0.0414 0.062 Uiso 1 1 calc R U . . .
H16B H 0.6408 0.5821 -0.0327 0.062 Uiso 1 1 calc R U . . .
H16C H 0.6676 0.5939 0.0726 0.062 Uiso 1 1 calc R U . . .
C19 C 0.2999(4) 0.5358(3) 0.2607(5) 0.0287(16) Uani 1 1 d . . . . .
H19 H 0.2456 0.5494 0.2699 0.034 Uiso 1 1 calc R U . . .
C7 C 0.6068(5) 0.4180(3) 0.4917(5) 0.040(2) Uani 1 1 d . . . . .
H7A H 0.5508 0.4096 0.5131 0.061 Uiso 1 1 calc R U . . .
H7B H 0.6427 0.4242 0.5455 0.061 Uiso 1 1 calc R U . . .
H7C H 0.6281 0.3876 0.4550 0.061 Uiso 1 1 calc R U . . .
C6 C 0.2899(8) 0.2500 0.0807(8) 0.042(3) Uani 1 2 d S T P . .
H6 H 0.2426 0.2500 0.0416 0.050 Uiso 1 2 calc R U P . .
C51 C 0.7995(8) 0.2500 0.0033(9) 0.058(4) Uani 1 2 d S T P . .
H51A H 0.8346 0.2175 -0.0061 0.069 Uiso 0.5 1 calc R U P . .
H51B H 0.8346 0.2825 -0.0061 0.069 Uiso 0.5 1 calc R U P . .
C50 C 0.5755(11) 0.7500 0.1919(14) 0.113(7) Uani 1 2 d S T P . .
H50A H 0.5607 0.7825 0.2290 0.135 Uiso 0.5 1 calc R U P . .
H50B H 0.5607 0.7175 0.2290 0.135 Uiso 0.5 1 calc R U P . .
F54 F 0.5988(8) 0.2500 0.6822(8) 0.114(2) Uani 1 2 d S TU P A .
F52 F 0.5117(11) 0.2951(7) 0.5774(11) 0.114(2) Uani 0.5 1 d . U P A 1
F51 F 0.6020(12) 0.2932(7) 0.5317(12) 0.114(2) Uani 0.5 1 d . U P A 2
B2 B 0.564(2) 0.2500 0.592(2) 0.114(2) Uani 1 2 d S TU P . .
F53 F 0.4857(17) 0.2500 0.5786(17) 0.114(2) Uani 0.5 2 d S TU P A 2
F50 F 0.6185(17) 0.2500 0.5226(18) 0.114(2) Uani 0.5 2 d S TU P A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C1 1.843(7) . ?
W1 C2 1.951(7) . ?
W1 C3 1.983(7) . ?
W1 N5 2.189(5) . ?
W1 N3 2.201(5) . ?
W1 N1 2.264(5) . ?
Cl3 C51 1.739(14) . ?
Cl4 C51 1.750(13) . ?
Cl2 C50 1.73(2) . ?
N3 C18 1.336(8) . ?
N3 N4 1.371(8) . ?
C3 O2 1.150(8) . ?
N1 C8 1.345(8) . ?
N1 N2 1.378(8) . ?
N5 C13 1.348(8) . ?
N5 N6 1.375(8) . ?
N4 C20 1.351(8) . ?
N4 B1 1.557(9) . ?
C2 O1 1.176(9) . ?
C1 C4 1.398(10) . ?
Cl1 C50 1.695(19) . ?
N6 C15 1.352(8) . ?
N6 B1 1.538(10) . ?
C4 C5 1.384(10) . ?
C4 N7 1.403(8) . ?
N2 C10 1.347(8) . ?
N2 B1 1.547(9) . ?
C17 C18 1.497(10) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C13 C14 1.374(11) . ?
C13 C12 1.472(11) . ?
C18 C19 1.381(10) . ?
N7 C4 1.403(8) 7_565 ?
N7 H7 0.8600 . ?
C20 C19 1.371(10) . ?
C20 C21 1.493(10) . ?
C5 C6 1.396(9) . ?
C5 H5 0.9300 . ?
C14 C15 1.373(11) . ?
C14 H14 0.9300 . ?
C8 C9 1.364(10) . ?
C8 C7 1.495(10) . ?
C15 C16 1.474(11) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
B1 H1 1.13(7) . ?
C11 C10 1.488(11) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C9 C10 1.372(10) . ?
C9 H9 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C19 H19 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C6 C5 1.396(9) 7_565 ?
C6 H6 0.9300 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
F54 B2 1.38(3) . ?
F52 B2 1.39(3) . ?
F51 B2 1.47(3) . ?
B2 F53 1.26(3) . ?
B2 F50 1.30(4) . ?
B2 F52 1.39(3) 7_565 ?
B2 F51 1.47(3) 7_565 ?

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 86.3(3) . . ?
C1 W1 C3 83.7(3) . . ?
C2 W1 C3 88.8(3) . . ?
C1 W1 N5 103.1(3) . . ?
C2 W1 N5 95.0(3) . . ?
C3 W1 N5 172.4(3) . . ?
C1 W1 N3 102.1(2) . . ?
C2 W1 N3 171.6(2) . . ?
C3 W1 N3 93.0(3) . . ?
N5 W1 N3 82.4(2) . . ?
C1 W1 N1 172.7(3) . . ?
C2 W1 N1 89.9(2) . . ?
C3 W1 N1 90.0(2) . . ?
N5 W1 N1 83.4(2) . . ?
N3 W1 N1 81.88(19) . . ?
C18 N3 N4 106.5(5) . . ?
C18 N3 W1 131.4(5) . . ?
N4 N3 W1 120.7(4) . . ?
O2 C3 W1 176.7(7) . . ?
C8 N1 N2 105.4(5) . . ?
C8 N1 W1 135.5(5) . . ?
N2 N1 W1 119.0(4) . . ?
C13 N5 N6 106.9(6) . . ?
C13 N5 W1 132.3(5) . . ?
N6 N5 W1 120.8(4) . . ?
C20 N4 N3 110.3(5) . . ?
C20 N4 B1 129.4(6) . . ?
N3 N4 B1 120.1(5) . . ?
O1 C2 W1 179.2(7) . . ?
C4 C1 W1 168.9(6) . . ?
C15 N6 N5 109.0(6) . . ?
C15 N6 B1 130.1(7) . . ?
N5 N6 B1 120.7(5) . . ?
C5 C4 C1 125.0(7) . . ?
C5 C4 N7 114.2(7) . . ?
C1 C4 N7 120.8(6) . . ?
C10 N2 N1 110.5(5) . . ?
C10 N2 B1 128.9(6) . . ?
N1 N2 B1 120.4(5) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C13 C14 109.3(7) . . ?
N5 C13 C12 122.2(7) . . ?
C14 C13 C12 128.5(7) . . ?
N3 C18 C19 109.2(6) . . ?
N3 C18 C17 123.3(6) . . ?
C19 C18 C17 127.4(6) . . ?
C4 N7 C4 126.3(9) 7_565 . ?
C4 N7 H7 116.8 7_565 . ?
C4 N7 H7 116.8 . . ?
N4 C20 C19 106.4(6) . . ?
N4 C20 C21 123.0(6) . . ?
C19 C20 C21 130.6(6) . . ?
C4 C5 C6 123.7(8) . . ?
C4 C5 H5 118.1 . . ?
C6 C5 H5 118.1 . . ?
C15 C14 C13 106.9(6) . . ?
C15 C14 H14 126.5 . . ?
C13 C14 H14 126.5 . . ?
N1 C8 C9 110.0(6) . . ?
N1 C8 C7 121.6(7) . . ?
C9 C8 C7 128.3(6) . . ?
N6 C15 C14 107.9(7) . . ?
N6 C15 C16 123.6(7) . . ?
C14 C15 C16 128.5(6) . . ?
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 . . ?
N6 B1 N2 109.4(6) . . ?
N6 B1 N4 109.2(6) . . ?
N2 B1 N4 106.7(5) . . ?
N6 B1 H1 110.5 . . ?
N2 B1 H1 110.5 . . ?
N4 B1 H1 110.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C9 C10 107.6(6) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 H9 126.2 . . ?
N2 C10 C9 106.5(7) . . ?
N2 C10 C11 123.2(7) . . ?
C9 C10 C11 130.3(7) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C19 C18 107.5(6) . . ?
C20 C19 H19 126.2 . . ?
C18 C19 H19 126.2 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C6 C5 117.4(10) . 7_565 ?
C5 C6 H6 121.3 . . ?
C5 C6 H6 121.3 7_565 . ?
Cl3 C51 Cl4 112.9(8) . . ?
Cl3 C51 H51A 109.0 . . ?
Cl4 C51 H51A 109.0 . . ?
Cl3 C51 H51B 109.0 . . ?
Cl4 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
Cl1 C50 Cl2 113.4(11) . . ?
Cl1 C50 H50A 108.9 . . ?
Cl2 C50 H50A 108.9 . . ?
Cl1 C50 H50B 108.9 . . ?
Cl2 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
F53 B2 F54 122(3) . . ?
F50 B2 F54 116(3) . . ?
F50 B2 F52 107(2) . 7_565 ?
F54 B2 F52 112.0(19) . 7_565 ?
F50 B2 F52 107(2) . . ?
F54 B2 F52 112.0(19) . . ?
F52 B2 F52 103(3) 7_565 . ?
F53 B2 F51 108(2) . . ?
F54 B2 F51 111.8(19) . . ?
F53 B2 F51 108(2) . 7_565 ?
F54 B2 F51 111.8(19) . 7_565 ?
F51 B2 F51 90(3) . 7_565 ?

_refine_diff_density_max         1.256
_refine_diff_density_min         -1.337
_refine_diff_density_rms         0.134

####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1955823'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-09-25 deposited with the CCDC.	2019-11-25 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         'C41 H47 Au2 B2 Cl2 N13 O4 W2, C2 H3 N'
_chemical_formula_sum            'C43 H50 Au2 B2 Cl2 N14 O4 W2'
_chemical_formula_weight         1681.12

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

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

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

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

_cell_length_a                   12.7628(2)
_cell_length_b                   40.5530(5)
_cell_length_c                   11.33830(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.8980(10)
_cell_angle_gamma                90
_cell_volume                     5865.14(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    18049
_cell_measurement_theta_min      4.0720
_cell_measurement_theta_max      73.6720

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_F_000             3152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.041
_exptl_absorpt_coefficient_mu    17.493
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.26803
_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            43996
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.632
_diffrn_reflns_theta_max         73.747
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11741
_reflns_number_gt                11208
_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 2014/5 (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)+184.5796P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11741
_refine_ls_number_parameters     637
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1363
_refine_ls_wR_factor_gt          0.1353
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_restrained_S_all      1.180
_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 0.89252(4) 0.40282(2) 0.80081(4) 0.02452(11) Uani 1 1 d . . . . .
Au2 Au 0.46735(4) 0.36187(2) 0.38617(4) 0.02706(12) Uani 1 1 d . . . . .
W1 W 0.72257(4) 0.35965(2) 0.81938(4) 0.02207(12) Uani 1 1 d . . . . .
W2 W 0.37196(4) 0.42090(2) 0.32022(4) 0.02094(11) Uani 1 1 d . . . . .
Cl1 Cl 1.0478(3) 0.42530(10) 0.8662(3) 0.0454(8) Uani 1 1 d . . . . .
Cl2 Cl 0.4625(3) 0.30565(8) 0.3792(4) 0.0513(9) Uani 1 1 d . . . . .
O3 O 0.4097(7) 0.4763(2) 0.5089(8) 0.036(2) Uani 1 1 d . . . . .
O2 O 0.6847(8) 0.3241(2) 0.5750(7) 0.040(2) Uani 1 1 d . . . . .
O4 O 0.5238(7) 0.4521(2) 0.1392(8) 0.038(2) Uani 1 1 d . . . . .
N10 N 0.3030(8) 0.3883(2) 0.1817(8) 0.028(2) Uani 1 1 d . . . . .
O1 O 0.5225(7) 0.4048(2) 0.8022(8) 0.036(2) Uani 1 1 d . . . . .
N11 N 0.1953(7) 0.3857(2) 0.1697(8) 0.025(2) Uani 1 1 d . . . . .
N12 N 0.2416(7) 0.4041(2) 0.4260(8) 0.0226(19) Uani 1 1 d . . . . .
C2 C 0.5941(9) 0.3884(3) 0.8067(9) 0.024(2) Uani 1 1 d . . . . .
N6 N 0.7479(8) 0.3456(2) 1.0882(8) 0.024(2) Uani 1 1 d . . . . .
N7 N 0.6345(8) 0.4026(2) 0.5463(8) 0.026(2) Uani 1 1 d . . . . .
N13 N 0.1426(7) 0.4001(2) 0.3772(9) 0.027(2) Uani 1 1 d . . . . .
N1 N 0.6136(8) 0.3215(2) 0.8781(9) 0.027(2) Uani 1 1 d . . . . .
N4 N 0.8364(9) 0.3038(2) 0.9618(9) 0.033(2) Uani 1 1 d . . . . .
C9 C 0.5032(8) 0.4101(3) 0.3990(9) 0.020(2) Uani 1 1 d . . . . .
N8 N 0.2560(7) 0.4565(2) 0.2468(8) 0.0240(19) Uani 1 1 d . . . . .
N3 N 0.8448(7) 0.3224(2) 0.8611(8) 0.0221(18) Uani 1 1 d . . . . .
N2 N 0.6418(8) 0.3031(2) 0.9762(9) 0.029(2) Uani 1 1 d . . . . .
N9 N 0.1558(7) 0.4448(3) 0.2238(9) 0.027(2) Uani 1 1 d . . . . .
C1 C 0.7555(10) 0.3928(3) 0.7089(11) 0.030(3) Uani 1 1 d . . . . .
N5 N 0.7411(8) 0.3716(2) 1.0087(9) 0.028(2) Uani 1 1 d . . . . .
C4 C 0.7248(9) 0.4123(3) 0.6049(10) 0.024(2) Uani 1 1 d . . . . .
C8 C 0.6016(8) 0.4212(3) 0.4568(10) 0.022(2) Uani 1 1 d . . . . .
C11 C 0.4686(9) 0.4406(3) 0.2042(10) 0.025(2) Uani 1 1 d . . . . .
C23 C 0.9273(9) 0.3104(3) 0.8033(12) 0.033(3) Uani 1 1 d . . . . .
C15 C 0.5659(10) 0.2801(3) 0.9970(12) 0.035(3) Uani 1 1 d . . . . .
C18 C 0.7403(8) 0.3990(3) 1.0706(11) 0.027(2) Uani 1 1 d . . . . .
C28 C 0.2574(10) 0.4883(3) 0.2197(11) 0.032(3) Uani 1 1 d . . . . .
C3 C 0.6950(10) 0.3378(3) 0.6638(11) 0.031(3) Uani 1 1 d . . . . .
C13 C 0.5227(11) 0.3099(3) 0.8372(11) 0.032(3) Uani 1 1 d . . . . .
C17 C 0.7334(9) 0.4322(3) 1.0175(11) 0.028(2) Uani 1 1 d . . . . .
H17A H 0.796893 0.436919 0.977733 0.043 Uiso 1 1 calc R U . . .
H17B H 0.723688 0.448246 1.078409 0.043 Uiso 1 1 calc R U . . .
H17C H 0.675037 0.433003 0.961928 0.043 Uiso 1 1 calc R U . . .
C33 C 0.2321(10) 0.3986(3) 0.5436(10) 0.030(3) Uani 1 1 d . . . . .
C6 C 0.7450(10) 0.4593(3) 0.4769(11) 0.030(3) Uani 1 1 d . . . . .
H6 H 0.781198 0.477904 0.453374 0.036 Uiso 1 1 calc R U . . .
C19 C 0.7463(9) 0.3916(3) 1.1917(10) 0.028(3) Uani 1 1 d . . . . .
H19 H 0.747537 0.406608 1.253740 0.034 Uiso 1 1 calc R U . . .
C10 C 0.3944(9) 0.4570(3) 0.4390(11) 0.028(2) Uani 1 1 d . . . . .
C27 C 0.3519(11) 0.5094(3) 0.2290(13) 0.040(3) Uani 1 1 d . . . . .
H27A H 0.386753 0.506012 0.304355 0.060 Uiso 1 1 calc R U . . .
H27B H 0.331793 0.532128 0.221258 0.060 Uiso 1 1 calc R U . . .
H27C H 0.398489 0.503736 0.167402 0.060 Uiso 1 1 calc R U . . .
C12 C 0.4612(10) 0.3231(3) 0.7342(12) 0.038(3) Uani 1 1 d . . . . .
H12A H 0.429035 0.343575 0.755543 0.057 Uiso 1 1 calc R U . . .
H12B H 0.407906 0.307551 0.710590 0.057 Uiso 1 1 calc R U . . .
H12C H 0.506982 0.326786 0.670012 0.057 Uiso 1 1 calc R U . . .
C35 C 0.0718(9) 0.3931(4) 0.4621(13) 0.037(3) Uani 1 1 d . . . . .
C7 C 0.6515(9) 0.4496(3) 0.4183(11) 0.026(2) Uani 1 1 d . . . . .
H7 H 0.623554 0.461835 0.355357 0.031 Uiso 1 1 calc R U . . .
C5 C 0.7820(10) 0.4401(3) 0.5713(11) 0.032(3) Uani 1 1 d . . . . .
H5 H 0.843966 0.445772 0.611795 0.038 Uiso 1 1 calc R U . . .
C14 C 0.4900(11) 0.2839(3) 0.9095(12) 0.039(3) Uani 1 1 d . . . . .
H14 H 0.428661 0.271675 0.899774 0.047 Uiso 1 1 calc R U . . .
C32 C 0.3233(13) 0.4015(4) 0.6331(11) 0.045(4) Uani 1 1 d . . . . .
H32A H 0.380469 0.388065 0.608247 0.068 Uiso 1 1 calc R U . . .
H32B H 0.301307 0.394086 0.708840 0.068 Uiso 1 1 calc R U . . .
H32C H 0.345518 0.424049 0.638665 0.068 Uiso 1 1 calc R U . . .
C29 C 0.1566(12) 0.4973(3) 0.1805(12) 0.039(3) Uani 1 1 d . . . . .
H29 H 0.135731 0.518306 0.156165 0.047 Uiso 1 1 calc R U . . .
C30 C 0.0949(10) 0.4704(3) 0.1839(11) 0.030(3) Uani 1 1 d . . . . .
C22 C 0.9590(12) 0.3239(4) 0.6882(12) 0.042(3) Uani 1 1 d . . . . .
H22A H 0.905876 0.319008 0.628835 0.063 Uiso 1 1 calc R U . . .
H22B H 1.024076 0.314023 0.666650 0.063 Uiso 1 1 calc R U . . .
H22C H 0.967681 0.347330 0.694553 0.063 Uiso 1 1 calc R U . . .
C40 C 0.1691(11) 0.3640(3) 0.0854(11) 0.035(3) Uani 1 1 d . . . . .
C24 C 0.9690(12) 0.2839(3) 0.8651(12) 0.040(3) Uani 1 1 d . . . . .
H24 H 1.024585 0.270685 0.843102 0.047 Uiso 1 1 calc R U . . .
C34 C 0.1276(11) 0.3917(4) 0.5664(12) 0.041(3) Uani 1 1 d . . . . .
H34 H 0.100831 0.386880 0.639715 0.049 Uiso 1 1 calc R U . . .
C43 C 0.2866(16) 0.4724(4) 0.8402(16) 0.062(5) Uani 1 1 d . . . . .
C20 C 0.7499(9) 0.3575(3) 1.2003(11) 0.031(3) Uani 1 1 d . . . . .
C38 C 0.3426(12) 0.3684(3) 0.0988(12) 0.039(3) Uani 1 1 d . . . . .
C25 C 0.9138(11) 0.2810(3) 0.9629(12) 0.035(3) Uani 1 1 d . . . . .
B2 B 0.1279(11) 0.4076(4) 0.2434(12) 0.030(3) Uani 1 1 d . . . . .
H2 H 0.053(11) 0.4041(6) 0.219(4) 0.035 Uiso 1 1 calc R U . . .
C21 C 0.7526(12) 0.3356(4) 1.3077(11) 0.042(3) Uani 1 1 d . . . . .
H21A H 0.694411 0.320643 1.303259 0.063 Uiso 1 1 calc R U . . .
H21B H 0.748190 0.348969 1.377317 0.063 Uiso 1 1 calc R U . . .
H21C H 0.816971 0.323367 1.311003 0.063 Uiso 1 1 calc R U . . .
B1 B 0.7455(13) 0.3099(3) 1.0455(12) 0.033(3) Uani 1 1 d . . . . .
H1 H 0.7529(16) 0.293(2) 1.124(10) 0.040 Uiso 1 1 calc R U . . .
C36 C -0.0406(11) 0.3880(4) 0.4321(14) 0.051(4) Uani 1 1 d . . . . .
H36A H -0.070502 0.408238 0.402605 0.076 Uiso 1 1 calc R U . . .
H36B H -0.076186 0.381299 0.501347 0.076 Uiso 1 1 calc R U . . .
H36C H -0.048047 0.371214 0.372729 0.076 Uiso 1 1 calc R U . . .
N14 N 0.2728(19) 0.4914(5) 0.7702(18) 0.099(7) Uani 1 1 d . . . . .
C16 C 0.5712(17) 0.2570(4) 1.0965(15) 0.062(5) Uani 1 1 d . . . . .
H16A H 0.638480 0.246368 1.099714 0.094 Uiso 1 1 calc R U . . .
H16B H 0.517210 0.240618 1.086233 0.094 Uiso 1 1 calc R U . . .
H16C H 0.561288 0.268739 1.168758 0.094 Uiso 1 1 calc R U . . .
C26 C 0.9262(15) 0.2564(4) 1.0662(16) 0.066(5) Uani 1 1 d . . . . .
H26A H 0.899757 0.266186 1.136381 0.098 Uiso 1 1 calc R U . . .
H26B H 0.999035 0.251141 1.078871 0.098 Uiso 1 1 calc R U . . .
H26C H 0.887619 0.236697 1.047576 0.098 Uiso 1 1 calc R U . . .
C37 C 0.4565(10) 0.3648(4) 0.0820(12) 0.039(3) Uani 1 1 d . . . . .
H37A H 0.490611 0.385582 0.095249 0.058 Uiso 1 1 calc R U . . .
H37B H 0.468045 0.357484 0.002907 0.058 Uiso 1 1 calc R U . . .
H37C H 0.484682 0.348791 0.136943 0.058 Uiso 1 1 calc R U . . .
C41 C 0.0593(10) 0.3542(4) 0.0567(13) 0.042(3) Uani 1 1 d . . . . .
H41A H 0.024478 0.349122 0.128251 0.063 Uiso 1 1 calc R U . . .
H41B H 0.058823 0.335111 0.006598 0.063 Uiso 1 1 calc R U . . .
H41C H 0.023593 0.372006 0.016787 0.063 Uiso 1 1 calc R U . . .
C39 C 0.2607(11) 0.3528(3) 0.0395(11) 0.037(3) Uani 1 1 d . . . . .
H39 H 0.266560 0.337459 -0.020799 0.044 Uiso 1 1 calc R U . . .
C42 C 0.3064(14) 0.4478(5) 0.9329(16) 0.066(5) Uani 1 1 d . . . . .
H42A H 0.379895 0.442647 0.937660 0.099 Uiso 1 1 calc R U . . .
H42B H 0.267212 0.428138 0.914661 0.099 Uiso 1 1 calc R U . . .
H42C H 0.285273 0.456450 1.007257 0.099 Uiso 1 1 calc R U . . .
C31 C -0.0197(10) 0.4662(4) 0.1507(14) 0.046(4) Uani 1 1 d . . . . .
H31A H -0.027483 0.449477 0.091020 0.069 Uiso 1 1 calc R U . . .
H31B H -0.047480 0.486649 0.120858 0.069 Uiso 1 1 calc R U . . .
H31C H -0.057047 0.459700 0.219045 0.069 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.046(13) . ?
Au1 Cl1 2.283(3) . ?
Au1 W1 2.8007(7) . ?
Au2 C9 2.015(10) . ?
Au2 Cl2 2.282(3) . ?
Au2 W2 2.7769(7) . ?
W1 C1 1.894(13) . ?
W1 C3 1.995(13) . ?
W1 C2 2.012(12) . ?
W1 N1 2.197(10) . ?
W1 N5 2.205(10) . ?
W1 N3 2.211(9) . ?
W2 C9 1.922(11) . ?
W2 C11 1.999(11) . ?
W2 C10 2.003(12) . ?
W2 N12 2.192(8) . ?
W2 N8 2.211(9) . ?
W2 N10 2.212(9) . ?
O3 C10 1.128(15) . ?
O2 C3 1.154(16) . ?
O4 C11 1.137(14) . ?
N10 C38 1.349(16) . ?
N10 N11 1.381(13) . ?
O1 C2 1.132(14) . ?
N11 C40 1.335(16) . ?
N11 B2 1.509(18) . ?
N12 C33 1.361(14) . ?
N12 N13 1.372(13) . ?
N6 C20 1.358(15) . ?
N6 N5 1.387(12) . ?
N6 B1 1.526(16) . ?
N7 C8 1.321(14) . ?
N7 C4 1.369(15) . ?
N13 C35 1.371(15) . ?
N13 B2 1.553(15) . ?
N1 C13 1.322(17) . ?
N1 N2 1.378(13) . ?
N4 C25 1.352(16) . ?
N4 N3 1.376(13) . ?
N4 B1 1.543(17) . ?
C9 C8 1.468(15) . ?
N8 C28 1.326(15) . ?
N8 N9 1.380(13) . ?
N3 C23 1.350(14) . ?
N2 C15 1.371(14) . ?
N2 B1 1.54(2) . ?
N9 C30 1.365(14) . ?
N9 B2 1.568(17) . ?
C1 C4 1.463(16) . ?
N5 C18 1.314(15) . ?
C4 C5 1.404(17) . ?
C8 C7 1.395(15) . ?
C23 C24 1.378(18) . ?
C23 C22 1.484(18) . ?
C15 C14 1.37(2) . ?
C15 C16 1.47(2) . ?
C18 C19 1.405(16) . ?
C18 C17 1.477(16) . ?
C28 C29 1.395(19) . ?
C28 C27 1.479(19) . ?
C13 C14 1.407(17) . ?
C13 C12 1.485(18) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C33 C34 1.396(18) . ?
C33 C32 1.522(18) . ?
C6 C5 1.391(16) . ?
C6 C7 1.402(16) . ?
C6 H6 0.9300 . ?
C19 C20 1.388(18) . ?
C19 H19 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C35 C34 1.36(2) . ?
C35 C36 1.478(18) . ?
C7 H7 0.9300 . ?
C5 H5 0.9300 . ?
C14 H14 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C29 C30 1.348(19) . ?
C29 H29 0.9300 . ?
C30 C31 1.507(18) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C40 C39 1.37(2) . ?
C40 C41 1.482(17) . ?
C24 C25 1.339(19) . ?
C24 H24 0.9300 . ?
C34 H34 0.9300 . ?
C43 N14 1.12(2) . ?
C43 C42 1.47(3) . ?
C20 C21 1.506(17) . ?
C38 C39 1.377(19) . ?
C38 C37 1.48(2) . ?
C25 C26 1.543(18) . ?
B2 H2 0.99(14) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
B1 H1 1.13(14) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C39 H39 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Cl1 164.3(4) . . ?
C1 Au1 W1 42.5(4) . . ?
Cl1 Au1 W1 153.05(10) . . ?
C9 Au2 Cl2 168.3(3) . . ?
C9 Au2 W2 43.8(3) . . ?
Cl2 Au2 W2 147.23(10) . . ?
C1 W1 C3 76.6(5) . . ?
C1 W1 C2 75.0(5) . . ?
C3 W1 C2 94.3(5) . . ?
C1 W1 N1 148.9(5) . . ?
C3 W1 N1 82.0(4) . . ?
C2 W1 N1 84.6(4) . . ?
C1 W1 N5 118.0(4) . . ?
C3 W1 N5 165.5(4) . . ?
C2 W1 N5 90.2(4) . . ?
N1 W1 N5 84.7(4) . . ?
C1 W1 N3 117.1(4) . . ?
C3 W1 N3 89.3(4) . . ?
C2 W1 N3 167.9(4) . . ?
N1 W1 N3 84.5(4) . . ?
N5 W1 N3 83.6(4) . . ?
C1 W1 Au1 46.9(4) . . ?
C3 W1 Au1 109.0(3) . . ?
C2 W1 Au1 105.3(3) . . ?
N1 W1 Au1 164.2(3) . . ?
N5 W1 Au1 83.0(3) . . ?
N3 W1 Au1 84.3(2) . . ?
C9 W2 C11 81.3(4) . . ?
C9 W2 C10 75.5(5) . . ?
C11 W2 C10 94.2(5) . . ?
C9 W2 N12 109.9(4) . . ?
C11 W2 N12 168.6(4) . . ?
C10 W2 N12 87.3(4) . . ?
C9 W2 N8 152.3(4) . . ?
C11 W2 N8 84.9(4) . . ?
C10 W2 N8 81.7(4) . . ?
N12 W2 N8 84.2(3) . . ?
C9 W2 N10 121.0(4) . . ?
C11 W2 N10 90.6(4) . . ?
C10 W2 N10 163.4(4) . . ?
N12 W2 N10 84.9(4) . . ?
N8 W2 N10 82.9(4) . . ?
C9 W2 Au2 46.5(3) . . ?
C11 W2 Au2 104.3(3) . . ?
C10 W2 Au2 113.4(3) . . ?
N12 W2 Au2 85.3(2) . . ?
N8 W2 Au2 161.2(3) . . ?
N10 W2 Au2 80.6(3) . . ?
C38 N10 N11 106.2(10) . . ?
C38 N10 W2 134.6(9) . . ?
N11 N10 W2 119.2(7) . . ?
C40 N11 N10 110.2(10) . . ?
C40 N11 B2 130.8(10) . . ?
N10 N11 B2 118.9(9) . . ?
C33 N12 N13 105.4(9) . . ?
C33 N12 W2 132.8(8) . . ?
N13 N12 W2 121.5(7) . . ?
O1 C2 W1 178.3(10) . . ?
C20 N6 N5 109.8(10) . . ?
C20 N6 B1 129.2(10) . . ?
N5 N6 B1 120.8(9) . . ?
C8 N7 C4 116.7(10) . . ?
C35 N13 N12 111.1(10) . . ?
C35 N13 B2 131.7(10) . . ?
N12 N13 B2 116.7(9) . . ?
C13 N1 N2 107.0(9) . . ?
C13 N1 W1 134.6(8) . . ?
N2 N1 W1 118.3(7) . . ?
C25 N4 N3 107.7(10) . . ?
C25 N4 B1 132.0(11) . . ?
N3 N4 B1 120.2(9) . . ?
C8 C9 W2 149.2(8) . . ?
C8 C9 Au2 121.1(7) . . ?
W2 C9 Au2 89.7(5) . . ?
C28 N8 N9 108.0(10) . . ?
C28 N8 W2 135.1(9) . . ?
N9 N8 W2 116.8(7) . . ?
C23 N3 N4 106.7(10) . . ?
C23 N3 W1 134.4(8) . . ?
N4 N3 W1 118.6(7) . . ?
C15 N2 N1 109.9(10) . . ?
C15 N2 B1 129.4(11) . . ?
N1 N2 B1 120.8(9) . . ?
C30 N9 N8 108.4(10) . . ?
C30 N9 B2 130.4(10) . . ?
N8 N9 B2 121.1(9) . . ?
C4 C1 W1 149.0(10) . . ?
C4 C1 Au1 120.3(9) . . ?
W1 C1 Au1 90.5(5) . . ?
C18 N5 N6 107.2(10) . . ?
C18 N5 W1 134.6(8) . . ?
N6 N5 W1 118.0(7) . . ?
N7 C4 C5 122.5(10) . . ?
N7 C4 C1 115.7(10) . . ?
C5 C4 C1 121.7(11) . . ?
N7 C8 C7 125.2(10) . . ?
N7 C8 C9 114.5(10) . . ?
C7 C8 C9 120.3(10) . . ?
O4 C11 W2 179.1(11) . . ?
N3 C23 C24 109.2(12) . . ?
N3 C23 C22 122.2(12) . . ?
C24 C23 C22 128.5(12) . . ?
N2 C15 C14 106.6(12) . . ?
N2 C15 C16 123.5(14) . . ?
C14 C15 C16 129.9(13) . . ?
N5 C18 C19 110.0(11) . . ?
N5 C18 C17 123.7(11) . . ?
C19 C18 C17 126.3(11) . . ?
N8 C28 C29 108.0(11) . . ?
N8 C28 C27 124.2(12) . . ?
C29 C28 C27 127.7(12) . . ?
O2 C3 W1 175.8(12) . . ?
N1 C13 C14 109.7(12) . . ?
N1 C13 C12 125.6(11) . . ?
C14 C13 C12 124.6(13) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N12 C33 C34 109.2(11) . . ?
N12 C33 C32 123.4(11) . . ?
C34 C33 C32 127.3(12) . . ?
C5 C6 C7 118.1(11) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
C20 C19 C18 106.3(11) . . ?
C20 C19 H19 126.8 . . ?
C18 C19 H19 126.8 . . ?
O3 C10 W2 176.9(11) . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 . . ?
C34 C35 N13 106.3(10) . . ?
C34 C35 C36 132.1(12) . . ?
N13 C35 C36 121.6(12) . . ?
C8 C7 C6 118.2(10) . . ?
C8 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
C6 C5 C4 119.4(11) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C15 C14 C13 106.8(12) . . ?
C15 C14 H14 126.6 . . ?
C13 C14 H14 126.6 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C29 C28 108.2(11) . . ?
C30 C29 H29 125.9 . . ?
C28 C29 H29 125.9 . . ?
C29 C30 N9 107.3(11) . . ?
C29 C30 C31 130.4(12) . . ?
N9 C30 C31 122.3(12) . . ?
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 . . ?
N11 C40 C39 107.0(11) . . ?
N11 C40 C41 123.1(13) . . ?
C39 C40 C41 129.8(13) . . ?
C25 C24 C23 106.5(12) . . ?
C25 C24 H24 126.8 . . ?
C23 C24 H24 126.8 . . ?
C35 C34 C33 107.8(11) . . ?
C35 C34 H34 126.1 . . ?
C33 C34 H34 126.1 . . ?
N14 C43 C42 179(3) . . ?
N6 C20 C19 106.7(10) . . ?
N6 C20 C21 123.2(12) . . ?
C19 C20 C21 130.0(12) . . ?
N10 C38 C39 108.6(13) . . ?
N10 C38 C37 122.8(12) . . ?
C39 C38 C37 128.5(12) . . ?
C24 C25 N4 109.8(12) . . ?
C24 C25 C26 129.9(13) . . ?
N4 C25 C26 120.3(12) . . ?
N11 B2 N13 111.9(10) . . ?
N11 B2 N9 110.6(10) . . ?
N13 B2 N9 107.9(10) . . ?
N11 B2 H2 108.8 . . ?
N13 B2 H2 108.8 . . ?
N9 B2 H2 108.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 B1 N2 109.9(11) . . ?
N6 B1 N4 109.9(11) . . ?
N2 B1 N4 107.9(10) . . ?
N6 B1 H1 109.7 . . ?
N2 B1 H1 109.7 . . ?
N4 B1 H1 109.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C39 C38 107.8(12) . . ?
C40 C39 H39 126.1 . . ?
C38 C39 H39 126.1 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_refine_diff_density_max         2.490
_refine_diff_density_min         -2.165
_refine_diff_density_rms         0.244


####################################################################### 
# 
# 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 1955820'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-09-25 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;

loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.238 0.250 125.6 39.0 ?
2 0.000 0.238 0.750 125.6 38.9 ?
3 0.500 0.262 0.250 125.6 39.0 ?
4 0.500 0.738 0.750 125.6 38.9 ?

_smtbx_masks_special_details     ?

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H29 B N7 O2 W, C F3 O3 S'
_chemical_formula_sum            'C25 H29 B F3 N7 O5 S W'
_chemical_formula_weight         791.27

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   33.2746(5)
_cell_length_b                   13.8436(2)
_cell_length_c                   14.0874(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.5290(10)
_cell_angle_gamma                90
_cell_volume                     6417.46(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    8823
_cell_measurement_theta_min      4.5620
_cell_measurement_theta_max      70.8370

_exptl_crystal_description       plate
_exptl_crystal_colour            'light green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_F_000             3120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.059
_exptl_absorpt_coefficient_mu    7.829
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89384
_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            17705
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.464
_diffrn_reflns_theta_max         70.998
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6075
_reflns_number_gt                5394
_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 2014/5 (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)+(0.0314P)²+8.4147P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6075
_refine_ls_number_parameters     472
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_ref         0.0613
_refine_ls_wR_factor_gt          0.0590
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.008
_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 0.38425(2) 0.06932(2) 0.51067(2) 0.03498(5) Uani 1 1 d . . . . .
S1 S 0.38964(4) 0.53207(9) 0.31471(10) 0.0633(5) Uani 0.798(3) 1 d . . P A 1
F2 F 0.3385(3) 0.3937(5) 0.2702(8) 0.0649(19) Uani 0.798(3) 1 d . . P A 1
N3 N 0.34763(7) 0.11568(17) 0.37476(16) 0.0320(5) Uani 1 1 d . . . . .
N4 N 0.30792(7) 0.08706(16) 0.35241(17) 0.0316(5) Uani 1 1 d . . . . .
F3 F 0.3282(3) 0.5176(5) 0.1766(5) 0.0682(17) Uani 0.798(3) 1 d . . P A 1
N1 N 0.34825(8) -0.07009(17) 0.47761(18) 0.0346(5) Uani 1 1 d . . . . .
N2 N 0.30718(7) -0.06293(17) 0.44931(17) 0.0318(5) Uani 1 1 d . . . . .
O1 O 0.45831(8) -0.0140(2) 0.4200(2) 0.0621(7) Uani 1 1 d . . . . .
N6 N 0.29158(8) 0.09686(18) 0.52015(18) 0.0369(5) Uani 1 1 d . . . . .
N5 N 0.32962(9) 0.1095(2) 0.57142(18) 0.0409(6) Uani 1 1 d . . . . .
O3 O 0.4181(3) 0.4619(7) 0.3581(7) 0.086(3) Uani 0.798(3) 1 d . . P A 1
N7 N 0.43043(9) 0.3450(2) 0.5564(2) 0.0460(6) Uani 1 1 d . . . . .
O5 O 0.4064(4) 0.6025(10) 0.2573(8) 0.086(4) Uani 0.798(3) 1 d . . P A 1
C13 C 0.29096(9) -0.1521(2) 0.4341(2) 0.0351(6) Uani 1 1 d . . . . .
C1 C 0.41594(9) 0.1757(2) 0.5387(2) 0.0379(6) Uani 1 1 d . . . . .
C20 C 0.39917(10) 0.2007(2) 0.2947(2) 0.0411(7) Uani 1 1 d . . . . .
H20A H 0.402789 0.254094 0.338653 0.062 Uiso 1 1 calc R U . . .
H20B H 0.401145 0.223203 0.231084 0.062 Uiso 1 1 calc R U . . .
H20C H 0.419856 0.153243 0.313448 0.062 Uiso 1 1 calc R U . . .
O2 O 0.43400(12) -0.0100(3) 0.7021(2) 0.0910(12) Uani 1 1 d . . . . .
C23 C 0.29468(9) 0.1074(2) 0.2590(2) 0.0346(6) Uani 1 1 d . . . . .
C21 C 0.35837(9) 0.1567(2) 0.2961(2) 0.0336(6) Uani 1 1 d . . . . .
C22 C 0.32589(10) 0.1523(2) 0.2223(2) 0.0374(6) Uani 1 1 d . . . . .
H22 H 0.325298 0.175322 0.160091 0.045 Uiso 1 1 calc R U . . .
F1 F 0.37619(14) 0.4209(2) 0.1653(3) 0.0811(10) Uani 0.798(3) 1 d . . P A 1
C14 C 0.24674(10) -0.1672(2) 0.4008(3) 0.0444(7) Uani 1 1 d . . . . .
H14A H 0.231267 -0.136462 0.444605 0.067 Uiso 1 1 calc R U . . .
H14B H 0.240925 -0.235159 0.398311 0.067 Uiso 1 1 calc R U . . .
H14C H 0.239564 -0.139749 0.337977 0.067 Uiso 1 1 calc R U . . .
C2 C 0.43063(11) 0.0157(3) 0.4498(2) 0.0464(8) Uani 1 1 d . . . . .
C4 C 0.44423(10) 0.2520(2) 0.5640(2) 0.0403(7) Uani 1 1 d . . . . .
C17 C 0.28385(13) 0.1724(3) 0.6537(3) 0.0538(9) Uani 1 1 d . . . . .
H17 H 0.272277 0.203817 0.701337 0.065 Uiso 1 1 calc R U . . .
C24 C 0.25312(10) 0.0819(2) 0.2103(2) 0.0425(7) Uani 1 1 d . . . . .
H24A H 0.247864 0.014933 0.221211 0.064 Uiso 1 1 calc R U . . .
H24B H 0.251354 0.093449 0.142658 0.064 Uiso 1 1 calc R U . . .
H24C H 0.233411 0.120958 0.235852 0.064 Uiso 1 1 calc R U . . .
C16 C 0.32479(12) 0.1551(3) 0.6536(2) 0.0491(9) Uani 1 1 d . . . . .
C10 C 0.39923(11) -0.2030(3) 0.5065(2) 0.0473(8) Uani 1 1 d . . . . .
H10A H 0.413390 -0.197761 0.452112 0.071 Uiso 1 1 calc R U . . .
H10B H 0.398078 -0.269592 0.524990 0.071 Uiso 1 1 calc R U . . .
H10C H 0.413331 -0.166356 0.559008 0.071 Uiso 1 1 calc R U . . .
C11 C 0.35724(10) -0.1648(2) 0.4808(2) 0.0367(6) Uani 1 1 d . . . . .
C3 C 0.41426(13) 0.0164(3) 0.6334(3) 0.0604(10) Uani 1 1 d . . . . .
C9 C 0.38664(11) 0.3629(3) 0.5287(3) 0.0564(9) Uani 1 1 d . . . . .
H9A H 0.377052 0.328744 0.470474 0.085 Uiso 1 1 calc R U . . .
H9B H 0.382056 0.430889 0.518826 0.085 Uiso 1 1 calc R U . . .
H9C H 0.372260 0.340841 0.578872 0.085 Uiso 1 1 calc R U . . .
C12 C 0.32213(10) -0.2183(2) 0.4541(2) 0.0381(6) Uani 1 1 d . . . . .
H12 H 0.320004 -0.285241 0.450404 0.046 Uiso 1 1 calc R U . . .
O4 O 0.3634(3) 0.5657(4) 0.3788(4) 0.108(2) Uani 0.798(3) 1 d . . P A 1
C18 C 0.26343(11) 0.1341(2) 0.5695(2) 0.0439(7) Uani 1 1 d . . . . .
B1 B 0.28652(10) 0.0364(2) 0.4274(2) 0.0342(7) Uani 1 1 d . . . . .
C5 C 0.48559(11) 0.2362(3) 0.5960(3) 0.0595(10) Uani 1 1 d . . . . .
H5 H 0.495839 0.173653 0.601825 0.071 Uiso 1 1 calc R U . . .
C19 C 0.21880(11) 0.1317(3) 0.5347(3) 0.0545(9) Uani 1 1 d . . . . .
H19A H 0.213742 0.152593 0.469016 0.082 Uiso 1 1 calc R U . . .
H19B H 0.205056 0.173887 0.573370 0.082 Uiso 1 1 calc R U . . .
H19C H 0.208905 0.066945 0.539240 0.082 Uiso 1 1 calc R U . . .
C15 C 0.35956(14) 0.1786(4) 0.7297(3) 0.0691(13) Uani 1 1 d . . . . .
H15A H 0.369264 0.120546 0.762617 0.104 Uiso 1 1 calc R U . . .
H15B H 0.350722 0.223149 0.774603 0.104 Uiso 1 1 calc R U . . .
H15C H 0.381055 0.207373 0.700831 0.104 Uiso 1 1 calc R U . . .
C8 C 0.45587(14) 0.4202(3) 0.5778(3) 0.0657(11) Uani 1 1 d . . . . .
H8 H 0.445746 0.482790 0.571002 0.079 Uiso 1 1 calc R U . . .
C6 C 0.51098(12) 0.3142(4) 0.6189(4) 0.0769(14) Uani 1 1 d . . . . .
H6 H 0.538412 0.304367 0.641083 0.092 Uiso 1 1 calc R U . . .
C100 C 0.35584(15) 0.4639(4) 0.2287(4) 0.0517(11) Uani 0.798(3) 1 d . . P A 1
C7 C 0.49570(15) 0.4062(4) 0.6087(4) 0.0792(15) Uani 1 1 d . . . . .
H7 H 0.512836 0.458928 0.623251 0.095 Uiso 1 1 calc R U . . .
S2 S 0.40701(12) 0.4909(3) 0.2589(3) 0.0434(13) Uani 0.202(3) 1 d . . P A 2
O7 O 0.4259(9) 0.446(2) 0.346(2) 0.042(4) Uani 0.202(3) 1 d . . P A 2
O8 O 0.4136(12) 0.597(3) 0.248(2) 0.042(4) Uani 0.202(3) 1 d . . P A 2
C101 C 0.3533(6) 0.497(2) 0.2744(17) 0.058(4) Uani 0.202(3) 1 d . . P A 2
F5 F 0.3301(11) 0.411(3) 0.276(3) 0.068(6) Uani 0.202(3) 1 d . . P A 2
F6 F 0.3320(9) 0.544(2) 0.2007(19) 0.060(5) Uani 0.202(3) 1 d . . P A 2
O6 O 0.4086(5) 0.4353(10) 0.1797(11) 0.059(3) Uani 0.202(3) 1 d . . P A 2
F4 F 0.3467(3) 0.5514(15) 0.3461(11) 0.071(4) Uani 0.202(3) 1 d . . P A 2
H2 H 0.2539(11) 0.024(3) 0.398(3) 0.045(10) 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 1.820(3) . ?
W1 C3 2.003(4) . ?
W1 C2 2.015(4) . ?
W1 N5 2.193(3) . ?
W1 N3 2.207(2) . ?
W1 N1 2.283(2) . ?
S1 O4 1.423(8) . ?
S1 O3 1.429(7) . ?
S1 O5 1.432(11) . ?
S1 C100 1.794(6) . ?
F2 C100 1.310(9) . ?
N3 C21 1.340(4) . ?
N3 N4 1.371(3) . ?
N4 C23 1.354(4) . ?
N4 B1 1.529(4) . ?
F3 C100 1.319(9) . ?
N1 C11 1.344(4) . ?
N1 N2 1.369(4) . ?
N2 C13 1.351(4) . ?
N2 B1 1.548(4) . ?
O1 C2 1.144(4) . ?
N6 C18 1.349(4) . ?
N6 N5 1.372(4) . ?
N6 B1 1.539(4) . ?
N5 C16 1.349(4) . ?
N7 C8 1.347(5) . ?
N7 C4 1.365(4) . ?
N7 C9 1.472(5) . ?
C13 C12 1.382(4) . ?
C13 C14 1.491(4) . ?
C1 C4 1.425(4) . ?
C20 C21 1.491(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
O2 C3 1.146(5) . ?
C23 C22 1.376(4) . ?
C23 C24 1.492(4) . ?
C21 C22 1.385(4) . ?
C22 H22 0.9300 . ?
F1 C100 1.338(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C4 C5 1.400(5) . ?
C17 C18 1.381(5) . ?
C17 C16 1.383(6) . ?
C17 H17 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C16 C15 1.492(5) . ?
C10 C11 1.488(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.387(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C12 H12 0.9300 . ?
C18 C19 1.494(5) . ?
B1 H2 1.12(3) . ?
C5 C6 1.379(6) . ?
C5 H5 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C8 C7 1.346(7) . ?
C8 H8 0.9300 . ?
C6 C7 1.371(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
S2 O6 1.362(15) . ?
S2 O7 1.43(3) . ?
S2 O8 1.49(4) . ?
S2 C101 1.83(2) . ?
C101 F4 1.31(3) . ?
C101 F6 1.34(4) . ?
C101 F5 1.41(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 84.82(14) . . ?
C1 W1 C2 86.26(14) . . ?
C3 W1 C2 85.27(17) . . ?
C1 W1 N5 101.38(12) . . ?
C3 W1 N5 95.27(16) . . ?
C2 W1 N5 172.35(12) . . ?
C1 W1 N3 100.41(11) . . ?
C3 W1 N3 174.74(12) . . ?
C2 W1 N3 95.57(11) . . ?
N5 W1 N3 83.21(9) . . ?
C1 W1 N1 176.26(12) . . ?
C3 W1 N1 92.66(12) . . ?
C2 W1 N1 90.78(12) . . ?
N5 W1 N1 81.58(10) . . ?
N3 W1 N1 82.15(9) . . ?
O4 S1 O3 112.3(5) . . ?
O4 S1 O5 117.5(6) . . ?
O3 S1 O5 114.6(7) . . ?
O4 S1 C100 102.6(4) . . ?
O3 S1 C100 103.9(5) . . ?
O5 S1 C100 103.6(5) . . ?
C21 N3 N4 107.4(2) . . ?
C21 N3 W1 131.3(2) . . ?
N4 N3 W1 120.31(17) . . ?
C23 N4 N3 109.1(2) . . ?
C23 N4 B1 130.5(3) . . ?
N3 N4 B1 120.4(2) . . ?
C11 N1 N2 106.7(2) . . ?
C11 N1 W1 135.3(2) . . ?
N2 N1 W1 117.97(18) . . ?
C13 N2 N1 109.8(2) . . ?
C13 N2 B1 128.7(2) . . ?
N1 N2 B1 121.1(2) . . ?
C18 N6 N5 109.7(3) . . ?
C18 N6 B1 130.4(3) . . ?
N5 N6 B1 119.5(3) . . ?
C16 N5 N6 107.1(3) . . ?
C16 N5 W1 131.7(2) . . ?
N6 N5 W1 121.05(19) . . ?
C8 N7 C4 121.2(3) . . ?
C8 N7 C9 119.6(3) . . ?
C4 N7 C9 119.2(3) . . ?
N2 C13 C12 107.7(3) . . ?
N2 C13 C14 122.1(3) . . ?
C12 C13 C14 130.3(3) . . ?
C4 C1 W1 173.9(3) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C23 C22 107.7(3) . . ?
N4 C23 C24 122.9(3) . . ?
C22 C23 C24 129.4(3) . . ?
N3 C21 C22 109.2(3) . . ?
N3 C21 C20 122.6(3) . . ?
C22 C21 C20 128.2(3) . . ?
C23 C22 C21 106.6(3) . . ?
C23 C22 H22 126.7 . . ?
C21 C22 H22 126.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C2 W1 176.2(3) . . ?
N7 C4 C5 118.4(3) . . ?
N7 C4 C1 118.5(3) . . ?
C5 C4 C1 123.1(3) . . ?
C18 C17 C16 107.0(3) . . ?
C18 C17 H17 126.5 . . ?
C16 C17 H17 126.5 . . ?
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 . . ?
N5 C16 C17 108.9(3) . . ?
N5 C16 C15 122.7(4) . . ?
C17 C16 C15 128.3(3) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 109.7(3) . . ?
N1 C11 C10 123.5(3) . . ?
C12 C11 C10 126.8(3) . . ?
O2 C3 W1 174.7(4) . . ?
N7 C9 H9A 109.5 . . ?
N7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C12 C11 106.1(3) . . ?
C13 C12 H12 127.0 . . ?
C11 C12 H12 127.0 . . ?
N6 C18 C17 107.4(3) . . ?
N6 C18 C19 123.6(3) . . ?
C17 C18 C19 129.0(3) . . ?
N4 B1 N6 109.5(2) . . ?
N4 B1 N2 107.8(3) . . ?
N6 B1 N2 108.9(2) . . ?
N4 B1 H2 110.0(19) . . ?
N6 B1 H2 112.4(19) . . ?
N2 B1 H2 108.0(19) . . ?
C6 C5 C4 119.4(4) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 C8 N7 121.2(4) . . ?
C7 C8 H8 119.4 . . ?
N7 C8 H8 119.4 . . ?
C7 C6 C5 119.9(4) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
F2 C100 F3 110.4(6) . . ?
F2 C100 F1 105.5(5) . . ?
F3 C100 F1 105.1(6) . . ?
F2 C100 S1 111.3(6) . . ?
F3 C100 S1 113.3(4) . . ?
F1 C100 S1 110.8(4) . . ?
C8 C7 C6 119.9(4) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
O6 S2 O7 113.1(12) . . ?
O6 S2 O8 116.7(13) . . ?
O7 S2 O8 117(2) . . ?
O6 S2 C101 106.2(11) . . ?
O7 S2 C101 103.2(14) . . ?
O8 S2 C101 97.5(18) . . ?
F4 C101 F6 100(2) . . ?
F4 C101 F5 108(2) . . ?
F6 C101 F5 101(2) . . ?
F4 C101 S2 113.3(15) . . ?
F6 C101 S2 110.0(19) . . ?
F5 C101 S2 121(2) . . ?

_refine_diff_density_max         0.440
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.068


####################################################################### 
# 
# 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 1955821'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-09-25 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_Compound_7          
;
PROBLEM: Check Calcd Resid. Dens.  1.20A   From W1              3.69 eA-3  
RESPONSE: Residual density are all located near the heavy atoms
and were not appreciably improved by alternative absorption correction
strategies.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H50 B2 N13 O4 W2, C F3 O3 S, 2.5(C H Cl3)'
_chemical_formula_sum            'C45.50 H52.50 B2 Cl7.50 F3 N13 O7 S W2'
_chemical_formula_weight         1637.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.6197(4)
_cell_length_b                   18.3015(8)
_cell_length_c                   26.9010(9)
_cell_angle_alpha                88.518(3)
_cell_angle_beta                 76.527(3)
_cell_angle_gamma                70.518(3)
_cell_volume                     6137.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    14736
_cell_measurement_theta_min      4.2730
_cell_measurement_theta_max      70.7350

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_F_000             3204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.033
_exptl_absorpt_coefficient_mu    10.717
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72485
_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            34502
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.545
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_full        66.600
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             21463
_reflns_number_gt                17107
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0796P)²+47.3258P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21463
_refine_ls_number_parameters     1487
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_ref         0.1943
_refine_ls_wR_factor_gt          0.1827
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.087
_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 0.77196(3) 0.43838(3) 0.04332(2) 0.02831(12) Uani 1 1 d . . . . .
W2 W 0.51351(4) 0.61219(3) 0.33543(2) 0.03162(12) Uani 1 1 d . . . . .
W3 W 0.42217(4) 0.91706(3) 0.16630(2) 0.03308(13) Uani 1 1 d . . . . .
W4 W 0.23644(4) 1.08281(3) 0.46289(2) 0.03295(13) Uani 1 1 d . . . . .
S2 S 0.9036(2) 0.78871(17) 0.23312(11) 0.0412(6) Uani 1 1 d . . . . .
Cl11 Cl 1.0463(3) 0.8449(3) 0.01214(17) 0.0836(13) Uani 1 1 d . . . . .
Cl3 Cl 1.0345(4) 0.1528(3) 0.32231(16) 0.0852(13) Uani 1 1 d . . . . .
Cl1 Cl 0.8944(4) 0.2172(3) 0.25565(17) 0.0861(13) Uani 1 1 d . . . . .
Cl12 Cl 0.8566(3) 0.9248(3) 0.0881(2) 0.0871(14) Uani 1 1 d . . . . .
Cl6 Cl 0.4603(5) 0.3973(3) 0.27718(16) 0.0902(15) Uani 1 1 d . . . . .
Cl2 Cl 1.1071(5) 0.1109(3) 0.21558(19) 0.1009(18) Uani 1 1 d . . . . .
Cl5 Cl 0.5421(5) 0.3379(3) 0.17401(16) 0.0912(15) Uani 1 1 d . . . . .
Cl7 Cl 0.8909(4) 0.5664(3) 0.4047(2) 0.0970(15) Uani 1 1 d . . . . .
Cl15 Cl 0.6457(5) 1.0503(3) 0.3232(2) 0.108(2) Uani 1 1 d . . . . .
Cl10 Cl 0.8880(5) 0.7715(3) 0.0483(2) 0.0959(15) Uani 1 1 d . . . . .
Cl4 Cl 0.5757(5) 0.2351(3) 0.2552(2) 0.0898(14) Uani 1 1 d . . . . .
Cl14 Cl 0.8702(6) 1.0279(4) 0.3034(2) 0.1085(18) Uani 1 1 d . . . . .
Cl8 Cl 0.9469(5) 0.6055(4) 0.4943(2) 0.1043(17) Uani 1 1 d . . . . .
Cl13 Cl 0.7720(6) 1.0341(5) 0.2197(2) 0.133(3) Uani 1 1 d . . . . .
S1 S 1.1363(5) 0.3755(3) 0.2399(3) 0.114(2) Uani 1 1 d . U . . .
Cl9 Cl 0.7356(5) 0.6838(4) 0.4802(3) 0.133(3) Uani 1 1 d . . . . .
N2 N 0.7359(7) 0.3090(5) -0.0195(3) 0.0300(17) Uani 1 1 d . . . . .
N107 N 0.3837(6) 0.9668(5) 0.3229(3) 0.0311(18) Uani 1 1 d . . . . .
N112 N 0.1854(8) 1.1890(5) 0.4214(4) 0.039(2) Uani 1 1 d . . . . .
N1 N 0.7903(7) 0.3620(5) -0.0255(3) 0.0273(17) Uani 1 1 d . . . . .
O11 O 0.7918(7) 0.8017(6) 0.2517(4) 0.059(3) Uani 1 1 d . . . . .
N6 N 0.5811(7) 0.3756(5) 0.0534(3) 0.0315(18) Uani 1 1 d . . . . .
N8 N 0.4361(7) 0.6200(5) 0.4211(3) 0.0343(19) Uani 1 1 d . . . . .
N5 N 0.6029(6) 0.4432(5) 0.0549(3) 0.0300(18) Uani 1 1 d . . . . .
N7 N 0.6742(7) 0.5617(5) 0.1818(3) 0.0299(17) Uani 1 1 d . . . . .
N108 N 0.1127(7) 1.1594(5) 0.5299(3) 0.0338(19) Uani 1 1 d . . . . .
N111 N 0.0006(7) 1.1291(5) 0.4490(3) 0.0324(18) Uani 1 1 d . . . . .
O8 O 0.4723(8) 0.7375(5) 0.1787(3) 0.052(2) Uani 1 1 d . . . . .
N9 N 0.4069(7) 0.5586(5) 0.4408(3) 0.0326(18) Uani 1 1 d . . . . .
O4 O 0.3753(7) 0.7868(5) 0.3266(4) 0.055(2) Uani 1 1 d . . . . .
N3 N 0.7922(7) 0.3282(5) 0.0825(3) 0.0324(18) Uani 1 1 d . . . . .
N109 N 0.0150(7) 1.2059(5) 0.5211(3) 0.0301(18) Uani 1 1 d . . . . .
N4 N 0.7441(7) 0.2774(5) 0.0717(3) 0.0341(19) Uani 1 1 d . . . . .
O1 O 0.7555(8) 0.5880(5) -0.0196(4) 0.055(2) Uani 1 1 d . . . . .
N105 N 0.2545(7) 0.9388(5) 0.1626(3) 0.0338(19) Uani 1 1 d . . . . .
N13 N 0.3433(7) 0.5274(5) 0.3660(4) 0.037(2) Uani 1 1 d . . . . .
N101 N 0.4507(7) 0.8983(5) 0.0810(3) 0.0341(19) Uani 1 1 d . . . . .
N104 N 0.3179(8) 1.0712(5) 0.1158(4) 0.041(2) Uani 1 1 d . . . . .
N110 N 0.0913(7) 1.0658(5) 0.4495(3) 0.0341(19) Uani 1 1 d . . . . .
N106 N 0.2164(7) 0.9792(5) 0.1229(4) 0.037(2) Uani 1 1 d . . . . .
F4 F 0.9343(10) 0.6407(5) 0.2405(4) 0.084(3) Uani 1 1 d . . . . .
O2 O 1.0194(7) 0.4133(6) 0.0165(4) 0.061(3) Uani 1 1 d . . . . .
N11 N 0.5250(8) 0.4488(5) 0.3774(4) 0.040(2) Uani 1 1 d . . . . .
O5 O 0.3109(8) 0.9388(6) 0.5294(4) 0.062(3) Uani 1 1 d . . . . .
N12 N 0.3791(7) 0.5741(5) 0.3299(3) 0.0351(19) Uani 1 1 d . . . . .
N113 N 0.0781(8) 1.2340(5) 0.4288(4) 0.040(2) Uani 1 1 d . . . . .
N10 N 0.5880(7) 0.4894(5) 0.3504(3) 0.038(2) Uani 1 1 d . . . . .
N102 N 0.3861(7) 0.9530(5) 0.0558(3) 0.0332(19) Uani 1 1 d . . . . .
O6 O 0.4293(8) 1.1169(7) 0.4911(4) 0.068(3) Uani 1 1 d . . . . .
O3 O 0.6897(8) 0.6750(7) 0.3561(4) 0.066(3) Uani 1 1 d . . . . .
O9 O 0.9402(8) 0.7739(6) 0.1791(4) 0.064(3) Uani 1 1 d . . . . .
N103 N 0.3854(9) 1.0400(6) 0.1483(4) 0.046(3) Uani 1 1 d . . . . .
O10 O 0.9428(10) 0.8403(7) 0.2542(5) 0.074(3) Uani 1 1 d . . . . .
C19 C 0.7538(8) 0.2722(6) -0.0645(4) 0.034(2) Uani 1 1 d . . . . .
O7 O 0.6705(8) 0.8791(8) 0.1550(4) 0.074(3) Uani 1 1 d . . . . .
C135 C 0.0720(9) 1.0033(6) 0.4343(4) 0.035(2) Uani 1 1 d . . . . .
C22 C 0.5096(8) 0.5012(6) 0.0694(4) 0.032(2) Uani 1 1 d . . . . .
C23 C 0.4269(8) 0.4709(7) 0.0787(4) 0.039(2) Uani 1 1 d . . . . .
H23 H 0.3540 0.4984 0.0901 0.047 Uiso 1 1 calc R U . . .
C24 C 0.4743(8) 0.3915(6) 0.0676(4) 0.033(2) Uani 1 1 d . . . . .
F1 F 1.0086(12) 0.4835(7) 0.1963(5) 0.109(4) Uani 1 1 d . U . . .
C17 C 0.8415(8) 0.3553(7) -0.0746(4) 0.035(2) Uani 1 1 d . . . . .
C120 C 0.5266(9) 0.8467(6) 0.0444(4) 0.035(2) Uani 1 1 d . . . . .
C3 C 0.9335(9) 0.4210(7) 0.0260(5) 0.041(3) Uani 1 1 d . . . . .
C28 C 0.3714(9) 0.6426(7) 0.5050(4) 0.039(3) Uani 1 1 d . . . . .
H28 H 0.3487 0.6668 0.5376 0.047 Uiso 1 1 calc R U . . .
C18 C 0.8181(8) 0.3002(7) -0.1003(4) 0.037(2) Uani 1 1 d . . . . .
H18 H 0.8418 0.2857 -0.1351 0.045 Uiso 1 1 calc R U . . .
C130 C 0.1063(9) 1.1667(6) 0.5799(4) 0.036(2) Uani 1 1 d . . . . .
C8 C 0.6558(8) 0.6161(6) 0.2212(4) 0.034(2) Uani 1 1 d . . . . .
C129 C 0.1958(11) 1.1280(9) 0.6039(4) 0.053(3) Uani 1 1 d . . . . .
H12A H 0.2186 1.0729 0.5970 0.080 Uiso 1 1 calc R U . . .
H12B H 0.1726 1.1396 0.6402 0.080 Uiso 1 1 calc R U . . .
H12C H 0.2545 1.1463 0.5901 0.080 Uiso 1 1 calc R U . . .
C109 C 0.4081(8) 0.9651(6) 0.3701(4) 0.031(2) Uani 1 1 d . . . . .
C6 C 0.7741(9) 0.6729(7) 0.1656(4) 0.037(2) Uani 1 1 d . . . . .
H6 H 0.8084 0.7097 0.1602 0.044 Uiso 1 1 calc R U . . .
C108 C 0.5080(9) 0.9147(6) 0.3754(4) 0.035(2) Uani 1 1 d . . . . .
H108 H 0.5258 0.9132 0.4069 0.042 Uiso 1 1 calc R U . . .
C39 C 0.5830(11) 0.3725(7) 0.3738(5) 0.047(3) Uani 1 1 d . . . . .
C7 C 0.7073(9) 0.6707(6) 0.2124(4) 0.035(2) Uani 1 1 d . . . . .
H7 H 0.6966 0.7066 0.2387 0.042 Uiso 1 1 calc R U . . .
F5 F 0.9376(12) 0.6964(7) 0.3076(4) 0.102(4) Uani 1 1 d . . . . .
C133 C -0.1628(9) 1.2939(7) 0.5711(5) 0.046(3) Uani 1 1 d . . . . .
H13A H -0.1633 1.3348 0.5479 0.068 Uiso 1 1 calc R U . . .
H13B H -0.1911 1.3158 0.6056 0.068 Uiso 1 1 calc R U . . .
H13C H -0.2063 1.2659 0.5634 0.068 Uiso 1 1 calc R U . . .
C27 C 0.4163(9) 0.6702(7) 0.4603(5) 0.039(2) Uani 1 1 d . . . . .
C29 C 0.3671(9) 0.5720(7) 0.4916(4) 0.041(3) Uani 1 1 d . . . . .
C2 C 0.7588(9) 0.5323(7) 0.0013(5) 0.042(3) Uani 1 1 d . . . . .
C103 C 0.4515(9) 0.8028(7) 0.1737(4) 0.039(2) Uani 1 1 d . . . . .
C136 C -0.0271(10) 1.0272(7) 0.4226(5) 0.044(3) Uani 1 1 d . . . . .
H136 H -0.0581 0.9957 0.4101 0.053 Uiso 1 1 calc R U . . .
C12 C 0.8483(9) 0.2964(7) 0.1170(4) 0.040(2) Uani 1 1 d . . . . .
C112 C 0.2781(10) 0.9917(8) 0.5068(5) 0.048(3) Uani 1 1 d . . . . .
C104 C 0.4541(9) 0.9202(6) 0.2812(4) 0.035(2) Uani 1 1 d . . . . .
C132 C -0.0502(8) 1.2397(6) 0.5653(4) 0.036(2) Uani 1 1 d . . . . .
C117 C 0.2922(12) 1.1488(7) 0.1174(5) 0.050(3) Uani 1 1 d . . . . .
C140 C 0.2396(11) 1.2191(8) 0.3840(5) 0.049(3) Uani 1 1 d . . . . .
C113 C 0.3576(9) 1.1069(8) 0.4808(5) 0.046(3) Uani 1 1 d . . . . .
F6 F 1.0701(9) 0.6734(8) 0.2430(6) 0.119(5) Uani 1 1 d . . . . .
C122 C 0.4233(10) 0.9348(7) 0.0043(4) 0.038(2) Uani 1 1 d . . . . .
C105 C 0.5532(9) 0.8706(7) 0.2876(5) 0.040(3) Uani 1 1 d . . . . .
H105 H 0.6021 0.8391 0.2599 0.049 Uiso 1 1 calc R U . . .
C34 C 0.2544(9) 0.5187(7) 0.3585(5) 0.043(3) Uani 1 1 d . . . . .
C5 C 0.7892(8) 0.6195(6) 0.1268(4) 0.033(2) Uani 1 1 d . . . . .
H5 H 0.8325 0.6214 0.0948 0.040 Uiso 1 1 calc R U . . .
C21 C 0.5021(9) 0.5844(6) 0.0752(5) 0.042(3) Uani 1 1 d . . . . .
H21A H 0.5571 0.5872 0.0910 0.063 Uiso 1 1 calc R U . . .
H21B H 0.4331 0.6136 0.0962 0.063 Uiso 1 1 calc R U . . .
H21C H 0.5112 0.6055 0.0421 0.063 Uiso 1 1 calc R U . . .
C137 C -0.0710(8) 1.1053(7) 0.4328(4) 0.036(2) Uani 1 1 d . . . . .
C32 C 0.3083(10) 0.5928(7) 0.3006(5) 0.040(2) Uani 1 1 d . . . . .
C10 C 0.5854(9) 0.6119(6) 0.2693(4) 0.035(2) Uani 1 1 d . . . . .
C60 C 0.4253(9) 0.7238(7) 0.3296(5) 0.042(3) Uani 1 1 d . . . . .
C4 C 0.7405(8) 0.5628(6) 0.1348(4) 0.030(2) Uani 1 1 d . . . . .
C121 C 0.5104(10) 0.8688(6) -0.0037(4) 0.038(2) Uani 1 1 d . . . . .
H121 H 0.5508 0.8434 -0.0351 0.045 Uiso 1 1 calc R U . . .
C61 C 0.6258(10) 0.6499(7) 0.3503(4) 0.045(3) Uani 1 1 d . . . . .
C107 C 0.5799(9) 0.8677(7) 0.3347(5) 0.048(3) Uani 1 1 d . . . . .
H107 H 0.6458 0.8343 0.3385 0.058 Uiso 1 1 calc R U . . .
C134 C 0.1515(11) 0.9231(7) 0.4308(5) 0.049(3) Uani 1 1 d . . . . .
H13D H 0.2193 0.9221 0.4097 0.073 Uiso 1 1 calc R U . . .
H13E H 0.1264 0.8876 0.4160 0.073 Uiso 1 1 calc R U . . .
H13F H 0.1597 0.9080 0.4644 0.073 Uiso 1 1 calc R U . . .
C20 C 0.7055(11) 0.2116(7) -0.0720(5) 0.048(3) Uani 1 1 d . . . . .
H20A H 0.7322 0.1677 -0.0526 0.072 Uiso 1 1 calc R U . . .
H20B H 0.7246 0.1954 -0.1076 0.072 Uiso 1 1 calc R U . . .
H20C H 0.6288 0.2329 -0.0605 0.072 Uiso 1 1 calc R U . . .
C16 C 0.9073(10) 0.4020(8) -0.0963(5) 0.050(3) Uani 1 1 d . . . . .
H16A H 0.8625 0.4553 -0.0955 0.075 Uiso 1 1 calc R U . . .
H16B H 0.9437 0.3837 -0.1310 0.075 Uiso 1 1 calc R U . . .
H16C H 0.9591 0.3979 -0.0765 0.075 Uiso 1 1 calc R U . . .
C101 C 0.4240(9) 0.9231(7) 0.2336(5) 0.041(3) Uani 1 1 d . . . . .
C25 C 0.4246(10) 0.3287(7) 0.0720(5) 0.049(3) Uani 1 1 d . . . . .
H25A H 0.4320 0.3078 0.0385 0.073 Uiso 1 1 calc R U . . .
H25B H 0.3499 0.3501 0.0889 0.073 Uiso 1 1 calc R U . . .
H25C H 0.4602 0.2882 0.0916 0.073 Uiso 1 1 calc R U . . .
C1 C 0.7541(9) 0.5049(6) 0.0959(4) 0.036(2) Uani 1 1 d . . . . .
C131 C 0.0042(9) 1.2169(7) 0.6037(4) 0.039(2) Uani 1 1 d . . . . .
H131 H -0.0220 1.2320 0.6384 0.047 Uiso 1 1 calc R U . . .
C13 C 0.8380(11) 0.2248(8) 0.1275(5) 0.052(3) Uani 1 1 d . . . . .
H13 H 0.8698 0.1900 0.1496 0.062 Uiso 1 1 calc R U . . .
C111 C 0.3331(9) 1.0183(7) 0.4100(4) 0.038(2) Uani 1 1 d . . . . .
C127 C 0.1160(10) 0.9800(7) 0.1257(5) 0.048(3) Uani 1 1 d . . . . .
B1 B 0.6717(9) 0.2986(7) 0.0335(4) 0.030(2) Uani 1 1 d D . . . .
H1 H 0.6412 0.2577 0.0312 0.035 Uiso 1 1 calc DR U . . .
C30 C 0.3279(11) 0.5162(7) 0.5254(5) 0.052(3) Uani 1 1 d . . . . .
H30A H 0.2651 0.5122 0.5170 0.078 Uiso 1 1 calc R U . . .
H30B H 0.3105 0.5346 0.5606 0.078 Uiso 1 1 calc R U . . .
H30C H 0.3829 0.4661 0.5204 0.078 Uiso 1 1 calc R U . . .
C14 C 0.7723(10) 0.2147(7) 0.0992(5) 0.044(3) Uani 1 1 d . . . . .
C33 C 0.2306(10) 0.5600(7) 0.3160(5) 0.048(3) Uani 1 1 d . . . . .
H33 H 0.1736 0.5643 0.3013 0.057 Uiso 1 1 calc R U . . .
C102 C 0.5795(12) 0.8960(8) 0.1567(4) 0.050(3) Uani 1 1 d . . . . .
C125 C 0.1761(9) 0.9145(7) 0.1896(5) 0.043(3) Uani 1 1 d . . . . .
C31 C 0.3205(11) 0.6424(9) 0.2554(5) 0.056(3) Uani 1 1 d . . . . .
H31A H 0.2944 0.6960 0.2672 0.084 Uiso 1 1 calc R U . . .
H31B H 0.2800 0.6348 0.2324 0.084 Uiso 1 1 calc R U . . .
H31C H 0.3948 0.6279 0.2379 0.084 Uiso 1 1 calc R U . . .
C119 C 0.6098(10) 0.7760(8) 0.0576(5) 0.049(3) Uani 1 1 d . . . . .
H11X H 0.6557 0.7471 0.0266 0.074 Uiso 1 1 calc R U . . .
H11Z H 0.6518 0.7918 0.0764 0.074 Uiso 1 1 calc R U . . .
H11Y H 0.5749 0.7439 0.0781 0.074 Uiso 1 1 calc R U . . .
C124 C 0.1893(11) 0.8684(8) 0.2357(5) 0.054(3) Uani 1 1 d . . . . .
H12D H 0.2517 0.8227 0.2266 0.081 Uiso 1 1 calc R U . . .
H12E H 0.1271 0.8536 0.2485 0.081 Uiso 1 1 calc R U . . .
H12F H 0.1976 0.8993 0.2617 0.081 Uiso 1 1 calc R U . . .
C26 C 0.4384(11) 0.7445(8) 0.4536(5) 0.050(3) Uani 1 1 d . . . . .
H26A H 0.5127 0.7340 0.4373 0.075 Uiso 1 1 calc R U . . .
H26B H 0.4220 0.7708 0.4865 0.075 Uiso 1 1 calc R U . . .
H26C H 0.3947 0.7766 0.4327 0.075 Uiso 1 1 calc R U . . .
C126 C 0.0890(10) 0.9394(7) 0.1671(6) 0.051(3) Uani 1 1 d . . . . .
H126 H 0.0245 0.9301 0.1781 0.061 Uiso 1 1 calc R U . . .
C9 C 0.6213(11) 0.5022(7) 0.1908(5) 0.048(3) Uani 1 1 d . . . . .
H9A H 0.6379 0.4746 0.2202 0.071 Uiso 1 1 calc R U . . .
H9B H 0.6467 0.4665 0.1614 0.071 Uiso 1 1 calc R U . . .
H9C H 0.5451 0.5270 0.1966 0.071 Uiso 1 1 calc R U . . .
C37 C 0.6878(10) 0.4372(7) 0.3315(4) 0.047(3) Uani 1 1 d . . . . .
C115 C 0.4027(12) 1.0991(8) 0.1696(4) 0.051(3) Uani 1 1 d . . . . .
O13 O 1.0682(13) 0.3329(8) 0.2408(6) 0.106(4) Uani 1 1 d . U . . .
C36 C 0.7790(11) 0.4599(9) 0.3020(5) 0.061(4) Uani 1 1 d . . . . .
H36A H 0.7632 0.4815 0.2708 0.091 Uiso 1 1 calc R U . . .
H36B H 0.8428 0.4149 0.2943 0.091 Uiso 1 1 calc R U . . .
H36C H 0.7900 0.4978 0.3221 0.091 Uiso 1 1 calc R U . . .
C142 C 0.0702(11) 1.2909(7) 0.3966(5) 0.047(3) Uani 1 1 d . . . . .
C11 C 0.9139(12) 0.3360(8) 0.1368(6) 0.058(4) Uani 1 1 d . . . . .
H11A H 0.9748 0.3352 0.1100 0.087 Uiso 1 1 calc R U . . .
H11B H 0.9379 0.3092 0.1652 0.087 Uiso 1 1 calc R U . . .
H11C H 0.8706 0.3888 0.1478 0.087 Uiso 1 1 calc R U . . .
C40 C 0.5344(13) 0.3120(7) 0.3953(6) 0.058(4) Uani 1 1 d . . . . .
H40A H 0.5107 0.3202 0.4319 0.087 Uiso 1 1 calc R U . . .
H40B H 0.5872 0.2613 0.3866 0.087 Uiso 1 1 calc R U . . .
H40C H 0.4744 0.3161 0.3811 0.087 Uiso 1 1 calc R U . . .
C141 C 0.1694(13) 1.2835(8) 0.3677(5) 0.057(4) Uani 1 1 d . . . . .
H141 H 0.1867 1.3153 0.3421 0.069 Uiso 1 1 calc R U . . .
C35 C 0.1988(12) 0.4697(9) 0.3906(6) 0.060(4) Uani 1 1 d . . . . .
H35A H 0.2465 0.4170 0.3876 0.090 Uiso 1 1 calc R U . . .
H35B H 0.1363 0.4719 0.3790 0.090 Uiso 1 1 calc R U . . .
H35C H 0.1778 0.4888 0.4257 0.090 Uiso 1 1 calc R U . . .
C116 C 0.3412(14) 1.1695(9) 0.1504(5) 0.065(4) Uani 1 1 d . . . . .
H116 H 0.3361 1.2198 0.1590 0.078 Uiso 1 1 calc R U . . .
C138 C -0.1743(10) 1.1620(8) 0.4256(5) 0.052(3) Uani 1 1 d . . . . .
H13G H -0.2255 1.1757 0.4580 0.078 Uiso 1 1 calc R U . . .
H13H H -0.2016 1.1390 0.4026 0.078 Uiso 1 1 calc R U . . .
H13I H -0.1621 1.2078 0.4114 0.078 Uiso 1 1 calc R U . . .
C123 C 0.3723(12) 0.9844(7) -0.0347(4) 0.049(3) Uani 1 1 d . . . . .
H12G H 0.3014 0.9828 -0.0312 0.073 Uiso 1 1 calc R U . . .
H12H H 0.4148 0.9650 -0.0685 0.073 Uiso 1 1 calc R U . . .
H12I H 0.3685 1.0371 -0.0293 0.073 Uiso 1 1 calc R U . . .
C201 C 0.9627(13) 0.6955(9) 0.2578(6) 0.059(4) Uani 1 1 d . . . . .
C15 C 0.7307(12) 0.1482(7) 0.0970(6) 0.059(4) Uani 1 1 d . . . . .
H15A H 0.6538 0.1670 0.1078 0.089 Uiso 1 1 calc R U . . .
H15B H 0.7593 0.1093 0.1194 0.089 Uiso 1 1 calc R U . . .
H15C H 0.7524 0.1260 0.0626 0.089 Uiso 1 1 calc R U . . .
O12 O 1.2438(13) 0.3386(9) 0.2361(7) 0.113(5) Uani 1 1 d . U . . .
C139 C 0.3607(12) 1.1860(9) 0.3666(5) 0.059(4) Uani 1 1 d . . . . .
H13J H 0.3919 1.1956 0.3932 0.088 Uiso 1 1 calc R U . . .
H13K H 0.3845 1.2104 0.3363 0.088 Uiso 1 1 calc R U . . .
H13L H 0.3825 1.1311 0.3592 0.088 Uiso 1 1 calc R U . . .
F3 F 1.1704(15) 0.4921(8) 0.1953(6) 0.140(5) Uani 1 1 d . U . . .
C143 C -0.0362(13) 1.3500(9) 0.3946(6) 0.066(4) Uani 1 1 d . . . . .
H14A H -0.0816 1.3243 0.3862 0.098 Uiso 1 1 calc R U . . .
H14B H -0.0254 1.3859 0.3689 0.098 Uiso 1 1 calc R U . . .
H14C H -0.0696 1.3777 0.4273 0.098 Uiso 1 1 calc R U . . .
C38 C 0.6854(12) 0.3631(8) 0.3459(5) 0.053(3) Uani 1 1 d . . . . .
H38 H 0.7424 0.3166 0.3380 0.064 Uiso 1 1 calc R U . . .
C43 C 0.9497(12) 0.8348(8) 0.0645(6) 0.057(3) Uani 1 1 d . . . . .
H43 H 0.9859 0.8120 0.0915 0.068 Uiso 1 1 calc R U . . .
B4 B -0.0054(10) 1.2103(7) 0.4666(4) 0.033(2) Uani 1 1 d . . . . .
H4 H -0.087(9) 1.253(5) 0.4675(4) 0.039 Uiso 1 1 calc R U . . .
C110 C 0.2778(10) 1.0198(7) 0.3164(5) 0.048(3) Uani 1 1 d . . . . .
H11G H 0.2230 0.9984 0.3316 0.072 Uiso 1 1 calc R U . . .
H11H H 0.2803 1.0255 0.2806 0.072 Uiso 1 1 calc R U . . .
H11I H 0.2619 1.0697 0.3330 0.072 Uiso 1 1 calc R U . . .
C118 C 0.2179(13) 1.1994(8) 0.0870(6) 0.065(4) Uani 1 1 d . . . . .
H11J H 0.2522 1.1905 0.0512 0.098 Uiso 1 1 calc R U . . .
H11K H 0.2010 1.2530 0.0971 0.098 Uiso 1 1 calc R U . . .
H11L H 0.1531 1.1870 0.0934 0.098 Uiso 1 1 calc R U . . .
C128 C 0.0521(12) 1.0213(9) 0.0887(7) 0.069(4) Uani 1 1 d . . . . .
H12J H 0.0415 1.0757 0.0913 0.104 Uiso 1 1 calc R U . . .
H12K H -0.0163 1.0138 0.0966 0.104 Uiso 1 1 calc R U . . .
H12L H 0.0901 1.0008 0.0545 0.104 Uiso 1 1 calc R U . . .
B2 B 0.4089(11) 0.4929(7) 0.4053(5) 0.037(3) Uani 1 1 d . . . . .
H2 H 0.376(4) 0.455(5) 0.427(3) 0.044 Uiso 1 1 calc R U . . .
C42 C 0.4836(15) 0.3198(10) 0.2360(6) 0.068(4) Uani 1 1 d . . . . .
H42 H 0.4161 0.3112 0.2365 0.082 Uiso 1 1 calc R U . . .
B3 B 0.2860(11) 1.0172(7) 0.0855(5) 0.040(3) Uani 1 1 d . . . . .
H3 H 0.241(6) 1.050(4) 0.059(3) 0.048 Uiso 1 1 calc R U . . .
F2 F 1.1539(16) 0.3907(11) 0.1511(7) 0.163(6) Uani 1 1 d . U . . .
C114 C 0.4713(17) 1.0895(11) 0.2061(6) 0.080(6) Uani 1 1 d . . . . .
H11M H 0.4289 1.0922 0.2404 0.121 Uiso 1 1 calc R U . . .
H11N H 0.5020 1.1301 0.2027 0.121 Uiso 1 1 calc R U . . .
H11O H 0.5276 1.0401 0.1990 0.121 Uiso 1 1 calc R U . . .
C45 C 0.7723(14) 1.0049(10) 0.2818(6) 0.071(4) Uani 1 1 d . . . . .
H45 H 0.7886 0.9485 0.2818 0.085 Uiso 1 1 calc R U . . .
O14 O 1.0681(15) 0.4551(10) 0.2828(7) 0.124(5) Uani 1 1 d . U . . .
C41 C 1.0288(13) 0.1859(8) 0.2605(5) 0.059(4) Uani 1 1 d . . . . .
H41 H 1.0562 0.2294 0.2550 0.071 Uiso 1 1 calc R U . . .
C44 C 0.8714(15) 0.6411(10) 0.4472(10) 0.098(7) Uani 1 1 d . . . . .
H44 H 0.8961 0.6810 0.4286 0.118 Uiso 1 1 calc R U . . .
C200 C 1.116(2) 0.4430(13) 0.1943(11) 0.115(5) Uani 1 1 d . 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 1.810(11) . ?
W1 C2 2.013(13) . ?
W1 C3 2.055(11) . ?
W1 N3 2.215(9) . ?
W1 N5 2.222(8) . ?
W1 N1 2.266(8) . ?
W2 C10 1.820(11) . ?
W2 C61 1.995(14) . ?
W2 C60 2.019(13) . ?
W2 N12 2.201(9) . ?
W2 N10 2.205(9) . ?
W2 N8 2.287(9) . ?
W3 C101 1.822(12) . ?
W3 C102 2.001(14) . ?
W3 C103 2.008(13) . ?
W3 N103 2.203(11) . ?
W3 N105 2.210(9) . ?
W3 N101 2.253(9) . ?
W4 C111 1.824(11) . ?
W4 C113 2.005(13) . ?
W4 C112 2.019(14) . ?
W4 N112 2.202(10) . ?
W4 N110 2.209(9) . ?
W4 N108 2.278(8) . ?
S2 O10 1.414(10) . ?
S2 O9 1.423(10) . ?
S2 O11 1.427(9) . ?
S2 C201 1.809(15) . ?
Cl11 C43 1.742(14) . ?
Cl3 C41 1.765(15) . ?
Cl1 C41 1.763(17) . ?
Cl12 C43 1.735(15) . ?
Cl6 C42 1.720(16) . ?
Cl2 C41 1.729(14) . ?
Cl5 C42 1.747(16) . ?
Cl7 C44 1.72(2) . ?
Cl15 C45 1.761(17) . ?
Cl10 C43 1.756(15) . ?
Cl4 C42 1.790(18) . ?
Cl14 C45 1.745(19) . ?
Cl8 C44 1.79(3) . ?
Cl13 C45 1.740(18) . ?
S1 O12 1.373(17) . ?
S1 O13 1.391(15) . ?
S1 C200 1.72(2) . ?
S1 O14 1.733(18) . ?
Cl9 C44 1.77(2) . ?
N2 C19 1.332(13) . ?
N2 N1 1.388(12) . ?
N2 B1 1.534(13) . ?
N107 C104 1.380(13) . ?
N107 C109 1.383(13) . ?
N107 C110 1.493(15) . ?
N112 C140 1.327(15) . ?
N112 N113 1.387(14) . ?
N1 C17 1.328(13) . ?
N6 C24 1.345(13) . ?
N6 N5 1.369(12) . ?
N6 B1 1.538(14) . ?
N8 C27 1.333(14) . ?
N8 N9 1.368(12) . ?
N5 C22 1.336(13) . ?
N7 C4 1.376(13) . ?
N7 C8 1.393(13) . ?
N7 C9 1.480(14) . ?
N108 C130 1.337(14) . ?
N108 N109 1.390(12) . ?
N111 C137 1.350(14) . ?
N111 N110 1.385(13) . ?
N111 B4 1.543(15) . ?
O8 C103 1.144(15) . ?
N9 C29 1.343(14) . ?
N9 B2 1.544(15) . ?
O4 C60 1.139(15) . ?
N3 C12 1.339(14) . ?
N3 N4 1.373(13) . ?
N109 C132 1.328(13) . ?
N109 B4 1.549(13) . ?
N4 C14 1.343(15) . ?
N4 B1 1.541(15) . ?
O1 C2 1.146(15) . ?
N105 C125 1.345(14) . ?
N105 N106 1.383(13) . ?
N13 C34 1.333(16) . ?
N13 N12 1.389(12) . ?
N13 B2 1.532(16) . ?
N101 C120 1.361(14) . ?
N101 N102 1.374(13) . ?
N104 C117 1.344(15) . ?
N104 N103 1.389(16) . ?
N104 B3 1.526(17) . ?
N110 C135 1.350(14) . ?
N106 C127 1.347(16) . ?
N106 B3 1.534(15) . ?
F4 C201 1.319(17) . ?
O2 C3 1.098(14) . ?
N11 C39 1.348(15) . ?
N11 N10 1.388(14) . ?
N11 B2 1.531(16) . ?
O5 C112 1.146(17) . ?
N12 C32 1.336(15) . ?
N113 C142 1.329(15) . ?
N113 B4 1.510(15) . ?
N10 C37 1.363(15) . ?
N102 C122 1.366(14) . ?
N102 B3 1.534(16) . ?
O6 C113 1.143(16) . ?
O3 C61 1.152(17) . ?
N103 C115 1.350(15) . ?
C19 C18 1.356(16) . ?
C19 C20 1.505(16) . ?
O7 C102 1.164(18) . ?
C135 C136 1.382(17) . ?
C135 C134 1.495(16) . ?
C22 C23 1.385(15) . ?
C22 C21 1.500(15) . ?
C23 C24 1.387(16) . ?
C23 H23 0.9300 . ?
C24 C25 1.506(16) . ?
F1 C200 1.39(3) . ?
C17 C18 1.396(16) . ?
C17 C16 1.456(16) . ?
C120 C121 1.391(16) . ?
C120 C119 1.506(16) . ?
C28 C29 1.373(17) . ?
C28 C27 1.381(16) . ?
C28 H28 0.9300 . ?
C18 H18 0.9300 . ?
C130 C131 1.396(16) . ?
C130 C129 1.474(17) . ?
C8 C7 1.388(16) . ?
C8 C10 1.436(15) . ?
C129 H12A 0.9600 . ?
C129 H12B 0.9600 . ?
C129 H12C 0.9600 . ?
C109 C108 1.403(15) . ?
C109 C111 1.423(14) . ?
C6 C5 1.380(14) . ?
C6 C7 1.380(15) . ?
C6 H6 0.9300 . ?
C108 C107 1.374(16) . ?
C108 H108 0.9300 . ?
C39 C38 1.38(2) . ?
C39 C40 1.508(19) . ?
C7 H7 0.9300 . ?
F5 C201 1.302(18) . ?
C133 C132 1.498(16) . ?
C133 H13A 0.9600 . ?
C133 H13B 0.9600 . ?
C133 H13C 0.9600 . ?
C27 C26 1.485(17) . ?
C29 C30 1.498(16) . ?
C136 C137 1.359(17) . ?
C136 H136 0.9300 . ?
C12 C13 1.380(18) . ?
C12 C11 1.509(18) . ?
C104 C105 1.400(17) . ?
C104 C101 1.429(16) . ?
C132 C131 1.385(17) . ?
C117 C116 1.36(2) . ?
C117 C118 1.51(2) . ?
C140 C141 1.38(2) . ?
C140 C139 1.51(2) . ?
F6 C201 1.34(2) . ?
C122 C121 1.361(17) . ?
C122 C123 1.511(17) . ?
C105 C107 1.391(18) . ?
C105 H105 0.9300 . ?
C34 C33 1.395(18) . ?
C34 C35 1.493(17) . ?
C5 C4 1.395(14) . ?
C5 H5 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C137 C138 1.496(17) . ?
C32 C33 1.363(18) . ?
C32 C31 1.510(17) . ?
C4 C1 1.445(14) . ?
C121 H121 0.9300 . ?
C107 H107 0.9300 . ?
C134 H13D 0.9600 . ?
C134 H13E 0.9600 . ?
C134 H13F 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C131 H131 0.9300 . ?
C13 C14 1.358(19) . ?
C13 H13 0.9300 . ?
C127 C126 1.369(19) . ?
C127 C128 1.50(2) . ?
B1 H1 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C14 C15 1.513(18) . ?
C33 H33 0.9300 . ?
C125 C126 1.394(19) . ?
C125 C124 1.492(19) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C119 H11X 0.9600 . ?
C119 H11Z 0.9600 . ?
C119 H11Y 0.9600 . ?
C124 H12D 0.9600 . ?
C124 H12E 0.9600 . ?
C124 H12F 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C126 H126 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C37 C38 1.409(19) . ?
C37 C36 1.49(2) . ?
C115 C116 1.44(2) . ?
C115 C114 1.48(2) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C142 C141 1.36(2) . ?
C142 C143 1.50(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C141 H141 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C116 H116 0.9300 . ?
C138 H13G 0.9600 . ?
C138 H13H 0.9600 . ?
C138 H13I 0.9600 . ?
C123 H12G 0.9600 . ?
C123 H12H 0.9600 . ?
C123 H12I 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C139 H13J 0.9600 . ?
C139 H13K 0.9600 . ?
C139 H13L 0.9600 . ?
F3 C200 1.35(3) . ?
C143 H14A 0.9600 . ?
C143 H14B 0.9600 . ?
C143 H14C 0.9600 . ?
C38 H38 0.9300 . ?
C43 H43 0.9800 . ?
B4 H4 1.12(13) . ?
C110 H11G 0.9600 . ?
C110 H11H 0.9600 . ?
C110 H11I 0.9600 . ?
C118 H11J 0.9600 . ?
C118 H11K 0.9600 . ?
C118 H11L 0.9600 . ?
C128 H12J 0.9600 . ?
C128 H12K 0.9600 . ?
C128 H12L 0.9600 . ?
B2 H2 1.05(13) . ?
C42 H42 0.9800 . ?
B3 H3 1.09(14) . ?
F2 C200 1.41(3) . ?
C114 H11M 0.9600 . ?
C114 H11N 0.9600 . ?
C114 H11O 0.9600 . ?
C45 H45 0.9800 . ?
C41 H41 0.9800 . ?
C44 H44 0.9800 . ?

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 84.3(5) . . ?
C1 W1 C3 89.1(5) . . ?
C2 W1 C3 85.9(5) . . ?
C1 W1 N3 101.0(4) . . ?
C2 W1 N3 174.5(4) . . ?
C3 W1 N3 92.9(4) . . ?
C1 W1 N5 98.5(4) . . ?
C2 W1 N5 96.6(4) . . ?
C3 W1 N5 172.2(4) . . ?
N3 W1 N5 84.0(3) . . ?
C1 W1 N1 176.2(4) . . ?
C2 W1 N1 92.0(4) . . ?
C3 W1 N1 91.7(4) . . ?
N3 W1 N1 82.6(3) . . ?
N5 W1 N1 80.8(3) . . ?
C10 W2 C61 83.3(5) . . ?
C10 W2 C60 88.0(5) . . ?
C61 W2 C60 88.2(5) . . ?
C10 W2 N12 104.3(4) . . ?
C61 W2 N12 172.4(4) . . ?
C60 W2 N12 90.8(4) . . ?
C10 W2 N10 99.6(4) . . ?
C61 W2 N10 96.9(4) . . ?
C60 W2 N10 171.3(4) . . ?
N12 W2 N10 83.2(4) . . ?
C10 W2 N8 173.1(4) . . ?
C61 W2 N8 89.9(4) . . ?
C60 W2 N8 90.8(4) . . ?
N12 W2 N8 82.6(3) . . ?
N10 W2 N8 82.2(3) . . ?
C101 W3 C102 82.1(5) . . ?
C101 W3 C103 86.7(5) . . ?
C102 W3 C103 87.8(5) . . ?
C101 W3 N103 100.8(5) . . ?
C102 W3 N103 94.7(5) . . ?
C103 W3 N103 172.3(4) . . ?
C101 W3 N105 107.7(4) . . ?
C102 W3 N105 170.2(4) . . ?
C103 W3 N105 93.0(4) . . ?
N103 W3 N105 83.3(4) . . ?
C101 W3 N101 170.0(4) . . ?
C102 W3 N101 88.5(4) . . ?
C103 W3 N101 89.7(4) . . ?
N103 W3 N101 83.2(3) . . ?
N105 W3 N101 81.8(3) . . ?
C111 W4 C113 88.7(5) . . ?
C111 W4 C112 85.7(5) . . ?
C113 W4 C112 83.6(5) . . ?
C111 W4 N112 99.2(4) . . ?
C113 W4 N112 94.6(5) . . ?
C112 W4 N112 174.8(4) . . ?
C111 W4 N110 97.4(4) . . ?
C113 W4 N110 173.9(4) . . ?
C112 W4 N110 97.4(4) . . ?
N112 W4 N110 83.8(4) . . ?
C111 W4 N108 177.6(4) . . ?
C113 W4 N108 92.9(4) . . ?
C112 W4 N108 92.8(4) . . ?
N112 W4 N108 82.4(3) . . ?
N110 W4 N108 81.1(3) . . ?
O10 S2 O9 115.2(7) . . ?
O10 S2 O11 115.4(7) . . ?
O9 S2 O11 113.6(7) . . ?
O10 S2 C201 105.2(7) . . ?
O9 S2 C201 103.3(7) . . ?
O11 S2 C201 101.8(7) . . ?
O12 S1 O13 120.7(11) . . ?
O12 S1 C200 111.0(13) . . ?
O13 S1 C200 108.3(13) . . ?
O12 S1 O14 118.8(11) . . ?
O13 S1 O14 107.7(10) . . ?
C200 S1 O14 84.1(12) . . ?
C19 N2 N1 109.2(8) . . ?
C19 N2 B1 130.3(9) . . ?
N1 N2 B1 120.4(8) . . ?
C104 N107 C109 122.1(9) . . ?
C104 N107 C110 118.4(10) . . ?
C109 N107 C110 119.5(8) . . ?
C140 N112 N113 106.8(10) . . ?
C140 N112 W4 131.5(9) . . ?
N113 N112 W4 121.4(7) . . ?
C17 N1 N2 106.4(8) . . ?
C17 N1 W1 135.0(7) . . ?
N2 N1 W1 118.6(5) . . ?
C24 N6 N5 109.1(8) . . ?
C24 N6 B1 130.1(9) . . ?
N5 N6 B1 120.6(8) . . ?
C27 N8 N9 107.1(9) . . ?
C27 N8 W2 135.2(8) . . ?
N9 N8 W2 117.5(6) . . ?
C22 N5 N6 107.9(8) . . ?
C22 N5 W1 132.2(7) . . ?
N6 N5 W1 119.4(6) . . ?
C4 N7 C8 120.9(9) . . ?
C4 N7 C9 119.8(8) . . ?
C8 N7 C9 119.3(9) . . ?
C130 N108 N109 107.4(8) . . ?
C130 N108 W4 134.5(7) . . ?
N109 N108 W4 117.8(6) . . ?
C137 N111 N110 109.5(9) . . ?
C137 N111 B4 131.1(9) . . ?
N110 N111 B4 119.4(9) . . ?
C29 N9 N8 109.2(9) . . ?
C29 N9 B2 129.3(9) . . ?
N8 N9 B2 121.0(8) . . ?
C12 N3 N4 107.4(9) . . ?
C12 N3 W1 131.8(8) . . ?
N4 N3 W1 120.8(6) . . ?
C132 N109 N108 109.1(9) . . ?
C132 N109 B4 130.0(9) . . ?
N108 N109 B4 120.8(8) . . ?
C14 N4 N3 108.5(9) . . ?
C14 N4 B1 131.8(10) . . ?
N3 N4 B1 119.7(8) . . ?
C125 N105 N106 106.7(9) . . ?
C125 N105 W3 133.1(8) . . ?
N106 N105 W3 119.9(6) . . ?
C34 N13 N12 110.6(10) . . ?
C34 N13 B2 130.6(10) . . ?
N12 N13 B2 118.8(9) . . ?
C120 N101 N102 106.6(8) . . ?
C120 N101 W3 135.0(7) . . ?
N102 N101 W3 118.1(6) . . ?
C117 N104 N103 109.6(11) . . ?
C117 N104 B3 131.0(12) . . ?
N103 N104 B3 119.4(9) . . ?
C135 N110 N111 106.1(9) . . ?
C135 N110 W4 132.9(8) . . ?
N111 N110 W4 120.4(6) . . ?
C127 N106 N105 109.9(10) . . ?
C127 N106 B3 130.3(11) . . ?
N105 N106 B3 119.8(9) . . ?
C39 N11 N10 109.4(10) . . ?
C39 N11 B2 131.1(11) . . ?
N10 N11 B2 119.5(9) . . ?
C32 N12 N13 104.7(9) . . ?
C32 N12 W2 134.0(8) . . ?
N13 N12 W2 120.8(7) . . ?
C142 N113 N112 108.4(10) . . ?
C142 N113 B4 132.2(11) . . ?
N112 N113 B4 119.3(9) . . ?
C37 N10 N11 107.4(10) . . ?
C37 N10 W2 131.9(9) . . ?
N11 N10 W2 119.9(7) . . ?
C122 N102 N101 108.7(9) . . ?
C122 N102 B3 130.2(10) . . ?
N101 N102 B3 120.9(9) . . ?
C115 N103 N104 107.8(11) . . ?
C115 N103 W3 131.2(10) . . ?
N104 N103 W3 120.0(7) . . ?
N2 C19 C18 108.6(10) . . ?
N2 C19 C20 123.3(10) . . ?
C18 C19 C20 128.0(10) . . ?
N110 C135 C136 109.2(10) . . ?
N110 C135 C134 122.0(11) . . ?
C136 C135 C134 128.8(10) . . ?
N5 C22 C23 108.9(10) . . ?
N5 C22 C21 122.9(10) . . ?
C23 C22 C21 128.1(10) . . ?
C22 C23 C24 106.4(9) . . ?
C22 C23 H23 126.8 . . ?
C24 C23 H23 126.8 . . ?
N6 C24 C23 107.7(9) . . ?
N6 C24 C25 122.0(10) . . ?
C23 C24 C25 130.1(10) . . ?
N1 C17 C18 109.4(9) . . ?
N1 C17 C16 123.0(10) . . ?
C18 C17 C16 127.5(10) . . ?
N101 C120 C121 109.5(10) . . ?
N101 C120 C119 122.2(10) . . ?
C121 C120 C119 128.3(10) . . ?
O2 C3 W1 178.6(12) . . ?
C29 C28 C27 106.2(10) . . ?
C29 C28 H28 126.9 . . ?
C27 C28 H28 126.9 . . ?
C19 C18 C17 106.3(9) . . ?
C19 C18 H18 126.8 . . ?
C17 C18 H18 126.8 . . ?
N108 C130 C131 108.8(10) . . ?
N108 C130 C129 123.6(10) . . ?
C131 C130 C129 127.6(10) . . ?
C7 C8 N7 118.5(9) . . ?
C7 C8 C10 123.4(10) . . ?
N7 C8 C10 118.1(10) . . ?
C130 C129 H12A 109.5 . . ?
C130 C129 H12B 109.5 . . ?
H12A C129 H12B 109.5 . . ?
C130 C129 H12C 109.5 . . ?
H12A C129 H12C 109.5 . . ?
H12B C129 H12C 109.5 . . ?
N107 C109 C108 118.6(9) . . ?
N107 C109 C111 118.1(9) . . ?
C108 C109 C111 123.2(10) . . ?
C5 C6 C7 118.7(10) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C107 C108 C109 120.7(11) . . ?
C107 C108 H108 119.6 . . ?
C109 C108 H108 119.6 . . ?
N11 C39 C38 108.1(12) . . ?
N11 C39 C40 122.3(12) . . ?
C38 C39 C40 129.5(12) . . ?
C6 C7 C8 121.6(10) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C132 C133 H13A 109.5 . . ?
C132 C133 H13B 109.5 . . ?
H13A C133 H13B 109.5 . . ?
C132 C133 H13C 109.5 . . ?
H13A C133 H13C 109.5 . . ?
H13B C133 H13C 109.5 . . ?
N8 C27 C28 109.5(10) . . ?
N8 C27 C26 122.5(11) . . ?
C28 C27 C26 127.9(11) . . ?
N9 C29 C28 107.9(10) . . ?
N9 C29 C30 123.4(11) . . ?
C28 C29 C30 128.6(11) . . ?
O1 C2 W1 173.9(11) . . ?
O8 C103 W3 176.9(10) . . ?
C137 C136 C135 107.5(10) . . ?
C137 C136 H136 126.3 . . ?
C135 C136 H136 126.3 . . ?
N3 C12 C13 108.7(11) . . ?
N3 C12 C11 121.8(11) . . ?
C13 C12 C11 129.4(11) . . ?
O5 C112 W4 173.9(11) . . ?
N107 C104 C105 118.1(10) . . ?
N107 C104 C101 119.8(10) . . ?
C105 C104 C101 122.1(10) . . ?
N109 C132 C131 108.5(10) . . ?
N109 C132 C133 124.5(11) . . ?
C131 C132 C133 127.0(10) . . ?
N104 C117 C116 108.5(14) . . ?
N104 C117 C118 122.1(13) . . ?
C116 C117 C118 129.3(13) . . ?
N112 C140 C141 109.5(12) . . ?
N112 C140 C139 121.5(12) . . ?
C141 C140 C139 128.9(12) . . ?
O6 C113 W4 176.7(12) . . ?
C121 C122 N102 108.9(10) . . ?
C121 C122 C123 128.5(10) . . ?
N102 C122 C123 122.5(11) . . ?
C107 C105 C104 121.0(10) . . ?
C107 C105 H105 119.5 . . ?
C104 C105 H105 119.5 . . ?
N13 C34 C33 107.3(10) . . ?
N13 C34 C35 122.9(12) . . ?
C33 C34 C35 129.8(12) . . ?
C6 C5 C4 121.0(9) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N111 C137 C136 107.7(10) . . ?
N111 C137 C138 121.3(11) . . ?
C136 C137 C138 130.9(11) . . ?
N12 C32 C33 111.9(11) . . ?
N12 C32 C31 121.2(11) . . ?
C33 C32 C31 126.8(11) . . ?
C8 C10 W2 169.1(9) . . ?
O4 C60 W2 179.7(12) . . ?
N7 C4 C5 119.2(9) . . ?
N7 C4 C1 117.2(9) . . ?
C5 C4 C1 123.6(9) . . ?
C122 C121 C120 106.2(10) . . ?
C122 C121 H121 126.9 . . ?
C120 C121 H121 126.9 . . ?
O3 C61 W2 175.2(11) . . ?
C108 C107 C105 119.5(11) . . ?
C108 C107 H107 120.3 . . ?
C105 C107 H107 120.3 . . ?
C135 C134 H13D 109.5 . . ?
C135 C134 H13E 109.5 . . ?
H13D C134 H13E 109.5 . . ?
C135 C134 H13F 109.5 . . ?
H13D C134 H13F 109.5 . . ?
H13E C134 H13F 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 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C104 C101 W3 165.5(9) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C4 C1 W1 175.3(9) . . ?
C132 C131 C130 106.2(9) . . ?
C132 C131 H131 126.9 . . ?
C130 C131 H131 126.9 . . ?
C14 C13 C12 106.9(11) . . ?
C14 C13 H13 126.6 . . ?
C12 C13 H13 126.6 . . ?
C109 C111 W4 177.4(10) . . ?
N106 C127 C126 107.3(12) . . ?
N106 C127 C128 122.4(13) . . ?
C126 C127 C128 130.3(13) . . ?
N2 B1 N6 109.1(8) . . ?
N2 B1 N4 110.5(8) . . ?
N6 B1 N4 108.0(8) . . ?
N2 B1 H1 109.8 . . ?
N6 B1 H1 109.8 . . ?
N4 B1 H1 109.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C14 C13 108.5(11) . . ?
N4 C14 C15 121.9(12) . . ?
C13 C14 C15 129.6(12) . . ?
C32 C33 C34 105.5(11) . . ?
C32 C33 H33 127.2 . . ?
C34 C33 H33 127.2 . . ?
O7 C102 W3 173.3(12) . . ?
N105 C125 C126 108.7(12) . . ?
N105 C125 C124 121.6(11) . . ?
C126 C125 C124 129.7(11) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C120 C119 H11X 109.5 . . ?
C120 C119 H11Z 109.5 . . ?
H11X C119 H11Z 109.5 . . ?
C120 C119 H11Y 109.5 . . ?
H11X C119 H11Y 109.5 . . ?
H11Z C119 H11Y 109.5 . . ?
C125 C124 H12D 109.5 . . ?
C125 C124 H12E 109.5 . . ?
H12D C124 H12E 109.5 . . ?
C125 C124 H12F 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C127 C126 C125 107.4(11) . . ?
C127 C126 H126 126.3 . . ?
C125 C126 H126 126.3 . . ?
N7 C9 H9A 109.5 . . ?
N7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N10 C37 C38 107.7(12) . . ?
N10 C37 C36 123.0(12) . . ?
C38 C37 C36 129.3(12) . . ?
N103 C115 C116 106.8(13) . . ?
N103 C115 C114 124.3(14) . . ?
C116 C115 C114 128.9(12) . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N113 C142 C141 109.1(12) . . ?
N113 C142 C143 121.9(12) . . ?
C141 C142 C143 129.0(12) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C142 C141 C140 106.2(11) . . ?
C142 C141 H141 126.9 . . ?
C140 C141 H141 126.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C117 C116 C115 107.2(12) . . ?
C117 C116 H116 126.4 . . ?
C115 C116 H116 126.4 . . ?
C137 C138 H13G 109.5 . . ?
C137 C138 H13H 109.5 . . ?
H13G C138 H13H 109.5 . . ?
C137 C138 H13I 109.5 . . ?
H13G C138 H13I 109.5 . . ?
H13H C138 H13I 109.5 . . ?
C122 C123 H12G 109.5 . . ?
C122 C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
C122 C123 H12I 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
F5 C201 F4 107.4(13) . . ?
F5 C201 F6 107.1(13) . . ?
F4 C201 F6 107.0(14) . . ?
F5 C201 S2 113.1(12) . . ?
F4 C201 S2 112.1(9) . . ?
F6 C201 S2 109.9(12) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C140 C139 H13J 109.5 . . ?
C140 C139 H13K 109.5 . . ?
H13J C139 H13K 109.5 . . ?
C140 C139 H13L 109.5 . . ?
H13J C139 H13L 109.5 . . ?
H13K C139 H13L 109.5 . . ?
C142 C143 H14A 109.5 . . ?
C142 C143 H14B 109.5 . . ?
H14A C143 H14B 109.5 . . ?
C142 C143 H14C 109.5 . . ?
H14A C143 H14C 109.5 . . ?
H14B C143 H14C 109.5 . . ?
C39 C38 C37 107.3(11) . . ?
C39 C38 H38 126.3 . . ?
C37 C38 H38 126.3 . . ?
Cl12 C43 Cl11 110.6(8) . . ?
Cl12 C43 Cl10 111.7(8) . . ?
Cl11 C43 Cl10 110.7(8) . . ?
Cl12 C43 H43 107.9 . . ?
Cl11 C43 H43 107.9 . . ?
Cl10 C43 H43 107.9 . . ?
N113 B4 N111 108.3(9) . . ?
N113 B4 N109 111.6(9) . . ?
N111 B4 N109 108.3(9) . . ?
N113 B4 H4 109.5 . . ?
N111 B4 H4 109.5 . . ?
N109 B4 H4 109.5 . . ?
N107 C110 H11G 109.5 . . ?
N107 C110 H11H 109.5 . . ?
H11G C110 H11H 109.5 . . ?
N107 C110 H11I 109.5 . . ?
H11G C110 H11I 109.5 . . ?
H11H C110 H11I 109.5 . . ?
C117 C118 H11J 109.5 . . ?
C117 C118 H11K 109.5 . . ?
H11J C118 H11K 109.5 . . ?
C117 C118 H11L 109.5 . . ?
H11J C118 H11L 109.5 . . ?
H11K C118 H11L 109.5 . . ?
C127 C128 H12J 109.5 . . ?
C127 C128 H12K 109.5 . . ?
H12J C128 H12K 109.5 . . ?
C127 C128 H12L 109.5 . . ?
H12J C128 H12L 109.5 . . ?
H12K C128 H12L 109.5 . . ?
N11 B2 N13 109.4(9) . . ?
N11 B2 N9 109.2(10) . . ?
N13 B2 N9 109.8(9) . . ?
N11 B2 H2 109.5 . . ?
N13 B2 H2 109.5 . . ?
N9 B2 H2 109.5 . . ?
Cl6 C42 Cl5 109.7(10) . . ?
Cl6 C42 Cl4 109.1(10) . . ?
Cl5 C42 Cl4 108.0(9) . . ?
Cl6 C42 H42 110.0 . . ?
Cl5 C42 H42 110.0 . . ?
Cl4 C42 H42 110.0 . . ?
N104 B3 N106 108.9(10) . . ?
N104 B3 N102 110.2(10) . . ?
N106 B3 N102 108.5(9) . . ?
N104 B3 H3 109.7 . . ?
N106 B3 H3 109.7 . . ?
N102 B3 H3 109.7 . . ?
C115 C114 H11M 109.5 . . ?
C115 C114 H11N 109.5 . . ?
H11M C114 H11N 109.5 . . ?
C115 C114 H11O 109.5 . . ?
H11M C114 H11O 109.5 . . ?
H11N C114 H11O 109.5 . . ?
Cl13 C45 Cl14 110.1(10) . . ?
Cl13 C45 Cl15 110.4(11) . . ?
Cl14 C45 Cl15 109.7(9) . . ?
Cl13 C45 H45 108.9 . . ?
Cl14 C45 H45 108.9 . . ?
Cl15 C45 H45 108.9 . . ?
Cl2 C41 Cl1 110.5(9) . . ?
Cl2 C41 Cl3 109.0(8) . . ?
Cl1 C41 Cl3 108.8(8) . . ?
Cl2 C41 H41 109.5 . . ?
Cl1 C41 H41 109.5 . . ?
Cl3 C41 H41 109.5 . . ?
Cl7 C44 Cl9 112.6(12) . . ?
Cl7 C44 Cl8 109.6(10) . . ?
Cl9 C44 Cl8 107.3(13) . . ?
Cl7 C44 H44 109.1 . . ?
Cl9 C44 H44 109.1 . . ?
Cl8 C44 H44 109.1 . . ?
F3 C200 F1 110.9(19) . . ?
F3 C200 F2 115(2) . . ?
F1 C200 F2 107(2) . . ?
F3 C200 S1 112(2) . . ?
F1 C200 S1 114.3(18) . . ?
F2 C200 S1 97.7(16) . . ?

_refine_diff_density_max         3.501
_refine_diff_density_min         -2.787
_refine_diff_density_rms         0.208

####################################################################### 
# 
# 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 1955822'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-09-25 deposited with the CCDC.	2019-11-25 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         'C23 H26 Au B Cl N7 O2 W'
_chemical_formula_sum            'C23 H26 Au B Cl N7 O2 W'
_chemical_formula_weight         859.58

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   15.8904(3)
_cell_length_b                   9.6054(2)
_cell_length_c                   17.1964(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2624.75(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    3606
_cell_measurement_theta_min      5.2650
_cell_measurement_theta_max      70.8390

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.175
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.029
_exptl_absorpt_coefficient_mu    19.565
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.31048
_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            5099
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         5.144
_diffrn_reflns_theta_max         71.017
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.657
_diffrn_reflns_point_group_measured_fraction_full 0.676
_reflns_number_total             3333
_reflns_number_gt                3255
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.303
_reflns_Friedel_fraction_max     0.317
_reflns_Friedel_fraction_full    0.332

_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)+(0.0616P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.01(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3333
_refine_ls_number_parameters     332
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0984
_refine_ls_wR_factor_gt          0.0971
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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 0.77737(3) 0.49511(5) 0.48085(5) 0.02150(16) Uani 1 1 d . . . . .
W1 W 0.69594(3) 0.73284(5) 0.53116(4) 0.01694(15) Uani 1 1 d . . . . .
Cl1 Cl 0.8583(3) 0.3046(4) 0.5080(2) 0.0375(9) Uani 1 1 d . . . . .
C3 C 0.7749(7) 0.8793(14) 0.4874(10) 0.023(3) Uani 1 1 d . . . . .
O2 O 0.8189(9) 0.9576(12) 0.4667(7) 0.044(3) Uani 1 1 d . . . . .
N1 N 0.6425(7) 0.8880(12) 0.6133(7) 0.018(2) Uani 1 1 d . . . . .
O1 O 0.5510(7) 0.8409(14) 0.4234(7) 0.040(3) Uani 1 1 d . . . . .
N6 N 0.7466(7) 0.6836(12) 0.7041(7) 0.017(2) Uani 1 1 d . . . . .
N4 N 0.6031(7) 0.5892(12) 0.6695(7) 0.020(2) Uani 1 1 d . . . . .
N5 N 0.7797(7) 0.6902(12) 0.6308(7) 0.018(2) Uani 1 1 d . . . . .
N2 N 0.6271(7) 0.8459(12) 0.6875(7) 0.021(2) Uani 1 1 d . . . . .
N3 N 0.6096(7) 0.5871(11) 0.5909(6) 0.018(2) Uani 1 1 d . . . . .
C9 C 0.6246(10) 1.1079(14) 0.5381(12) 0.037(4) Uani 1 1 d . . . . .
H9A H 0.681259 1.103769 0.518887 0.056 Uiso 1 1 calc R U . . .
H9B H 0.610263 1.202730 0.549730 0.056 Uiso 1 1 calc R U . . .
H9C H 0.586792 1.072476 0.499263 0.056 Uiso 1 1 calc R U . . .
C14 C 0.5421(9) 0.4603(16) 0.4782(10) 0.032(3) Uani 1 1 d . . . . .
H14A H 0.512048 0.536476 0.455006 0.048 Uiso 1 1 calc R U . . .
H14B H 0.509785 0.376375 0.472584 0.048 Uiso 1 1 calc R U . . .
H14C H 0.595393 0.449248 0.452685 0.048 Uiso 1 1 calc R U . . .
N7 N 0.7082(9) 0.5385(16) 0.3087(9) 0.030(3) Uani 1 1 d . . . . .
C13 C 0.5741(11) 0.9482(18) 0.8145(8) 0.033(4) Uani 1 1 d . . . . .
H13A H 0.550433 0.859078 0.827144 0.050 Uiso 1 1 calc R U . . .
H13B H 0.534543 1.020155 0.827323 0.050 Uiso 1 1 calc R U . . .
H13C H 0.624961 0.961824 0.843703 0.050 Uiso 1 1 calc R U . . .
C2 C 0.6033(9) 0.8063(16) 0.4641(9) 0.028(3) Uani 1 1 d . . . . .
C8 C 0.7009(11) 0.5414(19) 0.2311(11) 0.035(4) Uani 1 1 d . . . . .
H8 H 0.695966 0.456960 0.204990 0.042 Uiso 1 1 calc R U . . .
C7 C 0.7003(10) 0.6611(19) 0.1880(10) 0.034(4) Uani 1 1 d . . . . .
H7 H 0.697449 0.656428 0.134058 0.040 Uiso 1 1 calc R U . . .
C10 C 0.6176(10) 1.0232(15) 0.6091(9) 0.025(3) Uani 1 1 d . . . . .
C21 C 0.8843(9) 0.6774(15) 0.7174(9) 0.027(3) Uani 1 1 d . . . . .
H21 H 0.938023 0.671688 0.738719 0.032 Uiso 1 1 calc R U . . .
C11 C 0.5861(10) 1.0671(15) 0.6792(10) 0.030(3) Uani 1 1 d . . . . .
H11 H 0.564337 1.154362 0.691159 0.036 Uiso 1 1 calc R U . . .
C19 C 0.9229(9) 0.6906(17) 0.5743(9) 0.030(3) Uani 1 1 d . . . . .
H19A H 0.909946 0.615759 0.539308 0.045 Uiso 1 1 calc R U . . .
H19B H 0.979356 0.679740 0.593342 0.045 Uiso 1 1 calc R U . . .
H19C H 0.918141 0.777760 0.547372 0.045 Uiso 1 1 calc R U . . .
C1 C 0.7176(8) 0.6591(17) 0.4288(10) 0.026(3) Uani 1 1 d . . . . .
C15 C 0.5562(8) 0.4900(14) 0.5642(9) 0.021(3) Uani 1 1 d . . . . .
C16 C 0.5160(8) 0.4280(15) 0.6261(9) 0.024(3) Uani 1 1 d . . . . .
H16 H 0.476121 0.357132 0.623914 0.029 Uiso 1 1 calc R U . . .
C20 C 0.8644(9) 0.6883(14) 0.6394(8) 0.023(3) Uani 1 1 d . . . . .
C12 C 0.5938(9) 0.9538(16) 0.7282(9) 0.026(3) Uani 1 1 d . . . . .
B1 B 0.6506(11) 0.6994(17) 0.7170(10) 0.025(3) Uani 1 1 d . . . . .
H1 H 0.635(3) 0.689(2) 0.782(10) 0.029 Uiso 1 1 calc R U . . .
C17 C 0.5466(9) 0.4919(14) 0.6916(10) 0.025(3) Uani 1 1 d . . . . .
C5 C 0.7111(12) 0.791(2) 0.3047(12) 0.039(4) Uani 1 1 d . . . . .
H5 H 0.715561 0.875443 0.331033 0.047 Uiso 1 1 calc R U . . .
C18 C 0.5268(12) 0.4670(17) 0.7759(8) 0.036(4) Uani 1 1 d . . . . .
H18A H 0.578269 0.455668 0.804500 0.054 Uiso 1 1 calc R U . . .
H18B H 0.493282 0.384358 0.780904 0.054 Uiso 1 1 calc R U . . .
H18C H 0.496239 0.545144 0.796308 0.054 Uiso 1 1 calc R U . . .
C4 C 0.7114(10) 0.6655(15) 0.3453(10) 0.025(3) Uani 1 1 d . . . . .
C6 C 0.7038(13) 0.788(2) 0.2244(12) 0.042(4) Uani 1 1 d . . . . .
H6 H 0.701455 0.870075 0.195812 0.050 Uiso 1 1 calc R U . . .
C22 C 0.8103(9) 0.6765(16) 0.7569(11) 0.029(4) Uani 1 1 d . . . . .
C23 C 0.7955(10) 0.6802(18) 0.8428(10) 0.031(3) Uani 1 1 d . . . . .
H23A H 0.779032 0.772486 0.858025 0.047 Uiso 1 1 calc R U . . .
H23B H 0.846288 0.654860 0.869493 0.047 Uiso 1 1 calc R U . . .
H23C H 0.751610 0.615747 0.856104 0.047 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.046(16) . ?
Au1 Cl1 2.285(3) . ?
Au1 W1 2.7635(8) . ?
W1 C1 1.929(15) . ?
W1 C2 1.999(14) . ?
W1 C3 2.030(15) . ?
W1 N5 2.208(12) . ?
W1 N3 2.213(11) . ?
W1 N1 2.223(11) . ?
C3 O2 1.087(18) . ?
N1 C10 1.360(17) . ?
N1 N2 1.360(16) . ?
O1 C2 1.136(18) . ?
N6 C22 1.361(19) . ?
N6 N5 1.368(16) . ?
N6 B1 1.549(19) . ?
N4 C17 1.351(18) . ?
N4 N3 1.356(15) . ?
N4 B1 1.53(2) . ?
N5 C20 1.354(17) . ?
N2 C12 1.359(18) . ?
N2 B1 1.54(2) . ?
N3 C15 1.341(18) . ?
C9 C10 1.47(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C14 C15 1.52(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
N7 C8 1.34(2) . ?
N7 C4 1.37(2) . ?
C13 C12 1.518(19) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C8 C7 1.37(3) . ?
C8 H8 0.9300 . ?
C7 C6 1.37(3) . ?
C7 H7 0.9300 . ?
C10 C11 1.37(2) . ?
C21 C22 1.36(2) . ?
C21 C20 1.38(2) . ?
C21 H21 0.9300 . ?
C11 C12 1.38(2) . ?
C11 H11 0.9300 . ?
C19 C20 1.46(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C1 C4 1.44(2) . ?
C15 C16 1.38(2) . ?
C16 C17 1.37(2) . ?
C16 H16 0.9300 . ?
B1 H1 1.15(17) . ?
C17 C18 1.503(19) . ?
C5 C6 1.39(3) . ?
C5 C4 1.39(2) . ?
C5 H5 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C6 H6 0.9300 . ?
C22 C23 1.50(2) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Cl1 165.3(4) . . ?
C1 Au1 W1 44.2(4) . . ?
Cl1 Au1 W1 149.46(11) . . ?
C1 W1 C2 74.6(6) . . ?
C1 W1 C3 78.8(6) . . ?
C2 W1 C3 89.8(6) . . ?
C1 W1 N5 122.2(5) . . ?
C2 W1 N5 163.2(5) . . ?
C3 W1 N5 92.5(5) . . ?
C1 W1 N3 107.6(5) . . ?
C2 W1 N3 92.0(5) . . ?
C3 W1 N3 173.6(5) . . ?
N5 W1 N3 84.1(4) . . ?
C1 W1 N1 153.5(5) . . ?
C2 W1 N1 81.3(5) . . ?
C3 W1 N1 90.4(5) . . ?
N5 W1 N1 82.0(4) . . ?
N3 W1 N1 83.8(4) . . ?
C1 W1 Au1 47.7(5) . . ?
C2 W1 Au1 117.1(4) . . ?
C3 W1 Au1 99.6(3) . . ?
N5 W1 Au1 78.9(3) . . ?
N3 W1 Au1 85.0(3) . . ?
N1 W1 Au1 158.8(3) . . ?
O2 C3 W1 177.1(15) . . ?
C10 N1 N2 106.4(11) . . ?
C10 N1 W1 135.9(10) . . ?
N2 N1 W1 117.7(8) . . ?
C22 N6 N5 109.4(12) . . ?
C22 N6 B1 129.9(13) . . ?
N5 N6 B1 120.3(11) . . ?
C17 N4 N3 108.7(12) . . ?
C17 N4 B1 130.9(13) . . ?
N3 N4 B1 120.2(12) . . ?
C20 N5 N6 106.3(11) . . ?
C20 N5 W1 133.4(10) . . ?
N6 N5 W1 119.5(8) . . ?
C12 N2 N1 109.1(11) . . ?
C12 N2 B1 128.4(12) . . ?
N1 N2 B1 122.4(12) . . ?
C15 N3 N4 107.6(12) . . ?
C15 N3 W1 132.3(10) . . ?
N4 N3 W1 120.0(8) . . ?
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 . . ?
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 . . ?
C8 N7 C4 116.2(16) . . ?
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 . . ?
O1 C2 W1 175.8(14) . . ?
N7 C8 C7 123.8(17) . . ?
N7 C8 H8 118.1 . . ?
C7 C8 H8 118.1 . . ?
C8 C7 C6 120.0(16) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
N1 C10 C11 110.6(14) . . ?
N1 C10 C9 123.4(13) . . ?
C11 C10 C9 125.9(13) . . ?
C22 C21 C20 106.7(14) . . ?
C22 C21 H21 126.7 . . ?
C20 C21 H21 126.7 . . ?
C10 C11 C12 105.2(13) . . ?
C10 C11 H11 127.4 . . ?
C12 C11 H11 127.4 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C1 W1 151.9(12) . . ?
C4 C1 Au1 120.0(11) . . ?
W1 C1 Au1 88.0(7) . . ?
N3 C15 C16 109.3(13) . . ?
N3 C15 C14 123.8(13) . . ?
C16 C15 C14 126.9(13) . . ?
C17 C16 C15 106.0(12) . . ?
C17 C16 H16 127.0 . . ?
C15 C16 H16 127.0 . . ?
N5 C20 C21 109.6(13) . . ?
N5 C20 C19 123.4(13) . . ?
C21 C20 C19 126.9(14) . . ?
N2 C12 C11 108.7(13) . . ?
N2 C12 C13 123.9(14) . . ?
C11 C12 C13 127.3(14) . . ?
N4 B1 N2 109.6(12) . . ?
N4 B1 N6 110.0(11) . . ?
N2 B1 N6 106.3(12) . . ?
N4 B1 H1 110.3 . . ?
N2 B1 H1 110.3 . . ?
N6 B1 H1 110.3 . . ?
N4 C17 C16 108.3(13) . . ?
N4 C17 C18 121.4(14) . . ?
C16 C17 C18 130.3(13) . . ?
C6 C5 C4 118.6(19) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
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 . . ?
N7 C4 C5 122.7(16) . . ?
N7 C4 C1 114.9(15) . . ?
C5 C4 C1 122.4(16) . . ?
C7 C6 C5 118.5(19) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C21 C22 N6 108.0(15) . . ?
C21 C22 C23 129.0(14) . . ?
N6 C22 C23 122.8(15) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_refine_diff_density_max         2.074
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.232

####################################################################### 
# 
# 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 1955824'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-09-25 deposited with the CCDC.	2019-11-25 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         'C25 H30 B Cl2 N7 O2 Pt W'
_chemical_formula_sum            'C25 H30 B Cl2 N7 O2 Pt W'
_chemical_formula_weight         921.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.6485(4)
_cell_length_b                   21.1039(9)
_cell_length_c                   13.1797(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.758(4)
_cell_angle_gamma                90
_cell_volume                     2960.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    7406
_cell_measurement_theta_min      3.7640
_cell_measurement_theta_max      28.1090

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.506
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    8.819
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.42095
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1872
_diffrn_reflns_number            15169
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.472
_diffrn_reflns_theta_max         28.964
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.810
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6356
_reflns_number_gt                5334
_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)+(0.0262P)²+18.9741P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6356
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.0892
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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 0.42658(2) 0.67200(2) 0.35429(2) 0.02514(9) Uani 1 1 d . . . . .
Pt1 Pt 0.63884(3) 0.85113(2) 0.37597(2) 0.03228(10) Uani 1 1 d . . . . .
Cl1 Cl 0.44317(19) 0.89332(11) 0.39856(18) 0.0486(5) Uani 1 1 d . . . . .
Cl2 Cl 0.83586(18) 0.81171(12) 0.34941(18) 0.0510(6) Uani 1 1 d . . . . .
N3 N 0.4619(5) 0.5959(3) 0.2449(5) 0.0288(14) Uani 1 1 d . . . . .
N5 N 0.2305(5) 0.6583(3) 0.3006(4) 0.0245(13) Uani 1 1 d . . . . .
N7 N 0.5877(5) 0.8325(3) 0.2264(5) 0.0292(14) Uani 1 1 d . . . . .
N2 N 0.3057(5) 0.5389(3) 0.4126(4) 0.0261(13) Uani 1 1 d . . . . .
N1 N 0.3834(5) 0.5851(3) 0.4518(5) 0.0284(13) Uani 1 1 d . . . . .
N6 N 0.1806(5) 0.5989(3) 0.2826(4) 0.0262(13) Uani 1 1 d . . . . .
C1 C 0.4683(6) 0.7385(3) 0.2767(5) 0.0267(15) Uani 1 1 d . . . . .
O2 O 0.3537(6) 0.7625(3) 0.5335(5) 0.0521(16) Uani 1 1 d . . . . .
O1 O 0.7013(6) 0.6813(3) 0.4467(6) 0.069(2) Uani 1 1 d . . . . .
N4 N 0.3822(5) 0.5452(3) 0.2345(4) 0.0267(13) Uani 1 1 d . . . . .
C2 C 0.5995(8) 0.6760(4) 0.4123(6) 0.040(2) Uani 1 1 d . . . . .
C3 C 0.3786(7) 0.7301(4) 0.4673(6) 0.0335(17) Uani 1 1 d . . . . .
C4 C 0.5090(6) 0.7839(4) 0.2019(6) 0.0294(16) Uani 1 1 d . . . . .
C17 C 0.5575(7) 0.5859(4) 0.1821(6) 0.0358(18) Uani 1 1 d . . . . .
C22 C 0.1356(6) 0.6994(3) 0.2847(5) 0.0275(16) Uani 1 1 d . . . . .
C19 C 0.4273(7) 0.5040(4) 0.1670(5) 0.0305(17) Uani 1 1 d . . . . .
C23 C 0.0264(6) 0.6670(4) 0.2583(5) 0.0290(16) Uani 1 1 d . . . . .
H23 H -0.052160 0.684479 0.243382 0.035 Uiso 1 1 calc R U . . .
C5 C 0.4707(7) 0.7755(4) 0.1006(6) 0.0365(18) Uani 1 1 d . . . . .
H5 H 0.415438 0.742856 0.083229 0.044 Uiso 1 1 calc R U . . .
C12 C 0.4056(7) 0.5696(4) 0.5513(6) 0.0342(18) Uani 1 1 d . . . . .
C14 C 0.2772(7) 0.4965(4) 0.4854(6) 0.0351(18) Uani 1 1 d . . . . .
C24 C 0.0574(6) 0.6038(4) 0.2583(6) 0.0302(16) Uani 1 1 d . . . . .
C21 C 0.1545(7) 0.7697(4) 0.2935(7) 0.0378(19) Uani 1 1 d . . . . .
H21A H 0.171488 0.780679 0.363224 0.057 Uiso 1 1 calc R U . . .
H21B H 0.079871 0.791146 0.269339 0.057 Uiso 1 1 calc R U . . .
H21C H 0.224082 0.782175 0.253449 0.057 Uiso 1 1 calc R U . . .
C13 C 0.3407(7) 0.5149(4) 0.5719(6) 0.040(2) Uani 1 1 d . . . . .
H13 H 0.340189 0.494112 0.634073 0.047 Uiso 1 1 calc R U . . .
C11 C 0.4851(7) 0.6087(4) 0.6208(6) 0.044(2) Uani 1 1 d . . . . .
H11A H 0.571818 0.603090 0.605070 0.066 Uiso 1 1 calc R U . . .
H11B H 0.472397 0.595918 0.689611 0.066 Uiso 1 1 calc R U . . .
H11C H 0.462648 0.652531 0.612764 0.066 Uiso 1 1 calc R U . . .
C8 C 0.6309(7) 0.8699(4) 0.1535(7) 0.041(2) Uani 1 1 d . . . . .
H8 H 0.686592 0.902285 0.171405 0.050 Uiso 1 1 calc R U . . .
C18 C 0.5389(7) 0.5281(4) 0.1322(6) 0.0360(18) Uani 1 1 d . . . . .
H18 H 0.590941 0.509576 0.085193 0.043 Uiso 1 1 calc R U . . .
C20 C 0.3628(8) 0.4433(4) 0.1371(7) 0.041(2) Uani 1 1 d . . . . .
H20A H 0.336133 0.421766 0.196889 0.061 Uiso 1 1 calc R U . . .
H20B H 0.419971 0.416824 0.101490 0.061 Uiso 1 1 calc R U . . .
H20C H 0.290930 0.452531 0.093842 0.061 Uiso 1 1 calc R U . . .
C15 C 0.1849(8) 0.4453(4) 0.4674(8) 0.053(2) Uani 1 1 d . . . . .
H15A H 0.104688 0.463425 0.448857 0.080 Uiso 1 1 calc R U . . .
H15B H 0.177572 0.420701 0.528149 0.080 Uiso 1 1 calc R U . . .
H15C H 0.212271 0.418602 0.413460 0.080 Uiso 1 1 calc R U . . .
C16 C 0.6618(7) 0.6309(4) 0.1683(8) 0.049(2) Uani 1 1 d . . . . .
H16A H 0.630791 0.667844 0.133160 0.073 Uiso 1 1 calc R U . . .
H16B H 0.725629 0.611138 0.129360 0.073 Uiso 1 1 calc R U . . .
H16C H 0.696685 0.643045 0.233483 0.073 Uiso 1 1 calc R U . . .
C10 C 0.7089(11) 0.8978(6) 0.5105(8) 0.078(4) Uani 1 1 d . . . . .
H10A H 0.799216 0.903570 0.516615 0.094 Uiso 1 1 calc R U . . .
H10B H 0.661593 0.934179 0.533000 0.094 Uiso 1 1 calc R U . . .
C25 C -0.0236(7) 0.5476(4) 0.2337(8) 0.053(3) Uani 1 1 d . . . . .
H25A H -0.000644 0.530224 0.169611 0.080 Uiso 1 1 calc R U . . .
H25B H -0.110076 0.560458 0.230101 0.080 Uiso 1 1 calc R U . . .
H25C H -0.011963 0.516133 0.285759 0.080 Uiso 1 1 calc R U . . .
C7 C 0.5957(7) 0.8623(4) 0.0529(6) 0.043(2) Uani 1 1 d . . . . .
H7 H 0.627169 0.888996 0.003563 0.052 Uiso 1 1 calc R U . . .
C9 C 0.6638(10) 0.8393(6) 0.5368(7) 0.062(3) Uani 1 1 d . . . . .
H9A H 0.588053 0.838808 0.575878 0.074 Uiso 1 1 calc R U . . .
H9B H 0.725684 0.808197 0.559492 0.074 Uiso 1 1 calc R U . . .
B1 B 0.2654(7) 0.5403(4) 0.2995(7) 0.0280(18) Uani 1 1 d . . . . .
C6 C 0.5135(7) 0.8145(4) 0.0267(6) 0.044(2) Uani 1 1 d . . . . .
H6 H 0.487146 0.808866 -0.040656 0.053 Uiso 1 1 calc R U . . .
H1 H 0.218(7) 0.500(4) 0.283(6) 0.04(2) 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 1.799(7) . ?
W1 C2 1.974(8) . ?
W1 C3 2.008(8) . ?
W1 N3 2.198(6) . ?
W1 N5 2.203(6) . ?
W1 N1 2.295(6) . ?
Pt1 N7 2.067(6) . ?
Pt1 C10 2.142(9) . ?
Pt1 C9 2.144(9) . ?
Pt1 Cl1 2.294(2) . ?
Pt1 Cl2 2.294(2) . ?
N3 C17 1.349(9) . ?
N3 N4 1.370(8) . ?
N5 C22 1.344(9) . ?
N5 N6 1.379(8) . ?
N7 C8 1.335(10) . ?
N7 C4 1.357(9) . ?
N2 C14 1.354(9) . ?
N2 N1 1.368(8) . ?
N2 B1 1.539(10) . ?
N1 C12 1.366(9) . ?
N6 C24 1.345(9) . ?
N6 B1 1.544(10) . ?
C1 C4 1.452(10) . ?
O2 C3 1.146(9) . ?
O1 C2 1.167(9) . ?
N4 C19 1.343(9) . ?
N4 B1 1.535(10) . ?
C4 C5 1.395(10) . ?
C17 C18 1.397(11) . ?
C17 C16 1.477(11) . ?
C22 C23 1.384(10) . ?
C22 C21 1.500(10) . ?
C19 C18 1.384(10) . ?
C19 C20 1.500(11) . ?
C23 C24 1.374(10) . ?
C23 H23 0.9300 . ?
C5 C6 1.365(11) . ?
C5 H5 0.9300 . ?
C12 C13 1.377(11) . ?
C12 C11 1.479(11) . ?
C14 C13 1.364(11) . ?
C14 C15 1.474(11) . ?
C24 C25 1.495(10) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C13 H13 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C8 C7 1.377(11) . ?
C8 H8 0.9300 . ?
C18 H18 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C10 C9 1.374(15) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C7 C6 1.373(12) . ?
C7 H7 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
B1 H1 1.02(8) . ?
C6 H6 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 86.8(3) . . ?
C1 W1 C3 91.0(3) . . ?
C2 W1 C3 86.7(3) . . ?
C1 W1 N3 98.4(3) . . ?
C2 W1 N3 96.3(3) . . ?
C3 W1 N3 170.2(3) . . ?
C1 W1 N5 99.6(3) . . ?
C2 W1 N5 173.6(3) . . ?
C3 W1 N5 93.4(3) . . ?
N3 W1 N5 82.7(2) . . ?
C1 W1 N1 177.1(3) . . ?
C2 W1 N1 91.0(3) . . ?
C3 W1 N1 90.8(3) . . ?
N3 W1 N1 79.9(2) . . ?
N5 W1 N1 82.6(2) . . ?
N7 Pt1 C10 162.1(4) . . ?
N7 Pt1 C9 160.5(4) . . ?
C10 Pt1 C9 37.4(4) . . ?
N7 Pt1 Cl1 89.07(17) . . ?
C10 Pt1 Cl1 90.5(4) . . ?
C9 Pt1 Cl1 90.1(3) . . ?
N7 Pt1 Cl2 90.05(17) . . ?
C10 Pt1 Cl2 89.8(4) . . ?
C9 Pt1 Cl2 91.3(3) . . ?
Cl1 Pt1 Cl2 178.00(8) . . ?
C17 N3 N4 107.0(6) . . ?
C17 N3 W1 131.7(5) . . ?
N4 N3 W1 121.2(4) . . ?
C22 N5 N6 106.0(5) . . ?
C22 N5 W1 131.8(5) . . ?
N6 N5 W1 122.1(4) . . ?
C8 N7 C4 120.0(7) . . ?
C8 N7 Pt1 119.2(5) . . ?
C4 N7 Pt1 120.9(5) . . ?
C14 N2 N1 110.4(6) . . ?
C14 N2 B1 129.5(6) . . ?
N1 N2 B1 120.1(6) . . ?
C12 N1 N2 106.2(6) . . ?
C12 N1 W1 134.2(5) . . ?
N2 N1 W1 119.1(4) . . ?
C24 N6 N5 109.8(6) . . ?
C24 N6 B1 131.1(6) . . ?
N5 N6 B1 118.9(5) . . ?
C4 C1 W1 170.1(6) . . ?
C19 N4 N3 109.8(6) . . ?
C19 N4 B1 129.6(6) . . ?
N3 N4 B1 120.5(6) . . ?
O1 C2 W1 176.9(7) . . ?
O2 C3 W1 178.1(7) . . ?
N7 C4 C5 119.0(7) . . ?
N7 C4 C1 122.2(6) . . ?
C5 C4 C1 118.7(7) . . ?
N3 C17 C18 109.1(7) . . ?
N3 C17 C16 124.0(7) . . ?
C18 C17 C16 126.9(7) . . ?
N5 C22 C23 110.0(6) . . ?
N5 C22 C21 121.9(6) . . ?
C23 C22 C21 128.1(6) . . ?
N4 C19 C18 108.0(7) . . ?
N4 C19 C20 123.8(7) . . ?
C18 C19 C20 128.1(7) . . ?
C24 C23 C22 106.3(6) . . ?
C24 C23 H23 126.9 . . ?
C22 C23 H23 126.9 . . ?
C6 C5 C4 120.8(8) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
N1 C12 C13 108.4(7) . . ?
N1 C12 C11 122.7(7) . . ?
C13 C12 C11 128.9(7) . . ?
N2 C14 C13 106.7(7) . . ?
N2 C14 C15 122.3(7) . . ?
C13 C14 C15 130.8(8) . . ?
N6 C24 C23 107.9(6) . . ?
N6 C24 C25 122.9(7) . . ?
C23 C24 C25 129.2(7) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C13 C12 108.3(7) . . ?
C14 C13 H13 125.9 . . ?
C12 C13 H13 125.9 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N7 C8 C7 122.3(8) . . ?
N7 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C19 C18 C17 106.0(7) . . ?
C19 C18 H18 127.0 . . ?
C17 C18 H18 127.0 . . ?
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 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C10 Pt1 71.3(5) . . ?
C9 C10 H10A 116.5 . . ?
Pt1 C10 H10A 116.5 . . ?
C9 C10 H10B 116.5 . . ?
Pt1 C10 H10B 116.5 . . ?
H10A C10 H10B 113.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C6 C7 C8 118.7(8) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C10 C9 Pt1 71.3(6) . . ?
C10 C9 H9A 116.5 . . ?
Pt1 C9 H9A 116.5 . . ?
C10 C9 H9B 116.5 . . ?
Pt1 C9 H9B 116.5 . . ?
H9A C9 H9B 113.5 . . ?
N4 B1 N2 109.6(6) . . ?
N4 B1 N6 110.2(6) . . ?
N2 B1 N6 107.4(6) . . ?
N4 B1 H1 111(4) . . ?
N2 B1 H1 108(4) . . ?
N6 B1 H1 111(4) . . ?
C5 C6 C7 119.2(8) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?

_refine_diff_density_max         1.759
_refine_diff_density_min         -1.899
_refine_diff_density_rms         0.179

