# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 1963667'
loop_
_audit_author_name
_audit_author_address
'Benjamin J. Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-11-05 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H26 B Br N6 O2 W, C H2 Cl2'
_chemical_formula_sum            'C25 H28 B Br Cl2 N6 O2 W'
_chemical_formula_weight         790.00

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   16.3710(6)
_cell_length_b                   10.3034(5)
_cell_length_c                   17.1373(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.539(4)
_cell_angle_gamma                90
_cell_volume                     2881.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    7833
_cell_measurement_theta_min      4.0420
_cell_measurement_theta_max      28.4940

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.423
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.104
_exptl_absorpt_coefficient_mu    5.615
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84190
_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            15174
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.313
_diffrn_reflns_theta_max         28.910
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.794
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.794
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6031
_reflns_number_gt                5174
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.0422P)²+13.4504P] 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         6031
_refine_ls_number_parameters     353
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0999
_refine_ls_wR_factor_gt          0.0940
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.064
_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 0.79470(2) 0.42785(2) 0.30653(2) 0.02193(9) Uani 1 1 d . . . . .
Br1 Br 0.58593(5) 0.61781(9) 0.15149(5) 0.0568(2) Uani 1 1 d . . . . .
Cl1 Cl 0.62987(11) -0.1086(2) 0.28995(11) 0.0478(4) Uani 1 1 d . . . . .
Cl2 Cl 0.51960(12) -0.2575(2) 0.37870(13) 0.0641(6) Uani 1 1 d . . . . .
N5 N 0.6998(3) 0.4361(5) 0.3905(3) 0.0227(10) Uani 1 1 d . . . . .
N4 N 0.8185(3) 0.6503(5) 0.4322(2) 0.0217(10) Uani 1 1 d . . . . .
N2 N 0.8684(3) 0.4330(5) 0.4837(3) 0.0211(10) Uani 1 1 d . . . . .
N6 N 0.7176(3) 0.4812(5) 0.4655(2) 0.0214(9) Uani 1 1 d . . . . .
N3 N 0.8189(3) 0.6257(5) 0.3530(3) 0.0225(10) Uani 1 1 d . . . . .
N1 N 0.8751(3) 0.3664(5) 0.4154(3) 0.0246(10) Uani 1 1 d . . . . .
O2 O 0.7628(3) 0.1376(5) 0.2579(3) 0.0463(12) Uani 1 1 d . . . . .
O1 O 0.9464(3) 0.4150(5) 0.2057(3) 0.0486(13) Uani 1 1 d . . . . .
C2 C 0.8928(4) 0.4212(6) 0.2447(4) 0.0309(14) Uani 1 1 d . . . . .
C1 C 0.7395(3) 0.4505(6) 0.2107(3) 0.0271(13) Uani 1 1 d . . . . .
C3 C 0.7752(4) 0.2426(6) 0.2781(3) 0.0278(13) Uani 1 1 d . . . . .
C21 C 0.6215(3) 0.3950(6) 0.3861(3) 0.0260(12) Uani 1 1 d . . . . .
C17 C 0.8363(4) 0.8371(6) 0.3742(4) 0.0312(13) Uani 1 1 d . . . . .
H17 H 0.843902 0.925234 0.365511 0.037 Uiso 1 1 calc R U . . .
C22 C 0.5898(3) 0.4151(6) 0.4582(4) 0.0301(14) Uani 1 1 d . . . . .
H22 H 0.536954 0.395903 0.470845 0.036 Uiso 1 1 calc R U . . .
C23 C 0.6509(3) 0.4682(6) 0.5066(3) 0.0253(12) Uani 1 1 d . . . . .
C11 C 0.9319(3) 0.2734(6) 0.4297(4) 0.0287(13) Uani 1 1 d . . . . .
C16 C 0.8299(3) 0.7401(6) 0.3183(3) 0.0278(13) Uani 1 1 d . . . . .
C10 C 0.9560(4) 0.1815(7) 0.3692(4) 0.0368(15) Uani 1 1 d . . . . .
H10A H 0.907709 0.145831 0.341786 0.055 Uiso 1 1 calc R U . . .
H10B H 0.988165 0.112711 0.393708 0.055 Uiso 1 1 calc R U . . .
H10C H 0.987654 0.226457 0.332915 0.055 Uiso 1 1 calc R U . . .
C9 C 0.7598(4) 0.3440(7) 0.0774(3) 0.0344(14) Uani 1 1 d . . . . .
H9 H 0.803952 0.294046 0.097384 0.041 Uiso 1 1 calc R U . . .
C18 C 0.8292(3) 0.7769(6) 0.4455(3) 0.0255(12) Uani 1 1 d . . . . .
C12 C 0.9617(3) 0.2808(7) 0.5077(3) 0.0323(14) Uani 1 1 d . . . . .
H12 H 1.001261 0.227508 0.532965 0.039 Uiso 1 1 calc R U . . .
C4 C 0.7123(4) 0.4372(6) 0.1291(4) 0.0332(13) Uani 1 1 d . . . . .
C13 C 0.9217(3) 0.3817(6) 0.5405(3) 0.0263(12) Uani 1 1 d . . . . .
C19 C 0.8309(4) 0.8356(7) 0.5254(4) 0.0368(15) Uani 1 1 d . . . . .
H19A H 0.777887 0.826722 0.545159 0.055 Uiso 1 1 calc R U . . .
H19B H 0.844663 0.925960 0.522556 0.055 Uiso 1 1 calc R U . . .
H19C H 0.871060 0.791901 0.559763 0.055 Uiso 1 1 calc R U . . .
C14 C 0.9313(4) 0.4325(7) 0.6222(4) 0.0375(16) Uani 1 1 d . . . . .
H14A H 0.950282 0.520601 0.621705 0.056 Uiso 1 1 calc R U . . .
H14B H 0.970317 0.380223 0.652899 0.056 Uiso 1 1 calc R U . . .
H14C H 0.879403 0.429300 0.644616 0.056 Uiso 1 1 calc R U . . .
C20 C 0.5808(4) 0.3391(7) 0.3143(3) 0.0357(15) Uani 1 1 d . . . . .
H20A H 0.591497 0.392470 0.270320 0.054 Uiso 1 1 calc R U . . .
H20B H 0.522798 0.335016 0.318930 0.054 Uiso 1 1 calc R U . . .
H20C H 0.601496 0.253201 0.306660 0.054 Uiso 1 1 calc R U . . .
B1 B 0.8027(4) 0.5392(6) 0.4895(3) 0.0212(13) Uani 1 1 d . . . . .
C15 C 0.8319(4) 0.7524(7) 0.2322(4) 0.0405(16) Uani 1 1 d . . . . .
H15A H 0.873439 0.696197 0.214576 0.061 Uiso 1 1 calc R U . . .
H15B H 0.844004 0.840586 0.219158 0.061 Uiso 1 1 calc R U . . .
H15C H 0.779555 0.728392 0.207125 0.061 Uiso 1 1 calc R U . . .
C25 C 0.6197(4) -0.2411(8) 0.3529(4) 0.0436(17) Uani 1 1 d . . . . .
H25A H 0.635870 -0.319907 0.327326 0.052 Uiso 1 1 calc R U . . .
H25B H 0.656033 -0.229267 0.399868 0.052 Uiso 1 1 calc R U . . .
C8 C 0.7320(5) 0.3415(7) 0.0014(4) 0.0413(15) Uani 1 1 d . . . . .
H8 H 0.759460 0.288216 -0.031679 0.050 Uiso 1 1 calc R U . . .
C24 C 0.6511(4) 0.5089(8) 0.5911(3) 0.0371(15) Uani 1 1 d . . . . .
H24A H 0.692230 0.460841 0.621905 0.056 Uiso 1 1 calc R U . . .
H24B H 0.598329 0.491735 0.609603 0.056 Uiso 1 1 calc R U . . .
H24C H 0.662821 0.599994 0.595508 0.056 Uiso 1 1 calc R U . . .
C7 C 0.6673(5) 0.4100(8) -0.0308(4) 0.0468(17) Uani 1 1 d . . . . .
H7 H 0.652565 0.401417 -0.084116 0.056 Uiso 1 1 calc R U . . .
C5 C 0.6466(4) 0.5047(7) 0.0931(4) 0.0363(14) Uani 1 1 d . . . . .
C6 C 0.6233(4) 0.4912(8) 0.0124(4) 0.0430(16) Uani 1 1 d . . . . .
H6 H 0.578743 0.536823 -0.010785 0.052 Uiso 1 1 calc R U . . .
H1 H 0.808(4) 0.574(6) 0.553(4) 0.028(17) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C1 1.826(6) . ?
W1 C3 1.989(7) . ?
W1 C2 1.994(6) . ?
W1 N5 2.201(4) . ?
W1 N3 2.213(5) . ?
W1 N1 2.285(4) . ?
Br1 C5 1.872(7) . ?
Cl1 C25 1.756(7) . ?
Cl2 C25 1.738(7) . ?
N5 C21 1.347(7) . ?
N5 N6 1.376(6) . ?
N4 C18 1.334(7) . ?
N4 N3 1.381(6) . ?
N4 B1 1.544(8) . ?
N2 C13 1.362(7) . ?
N2 N1 1.370(6) . ?
N2 B1 1.543(8) . ?
N6 C23 1.352(7) . ?
N6 B1 1.541(7) . ?
N3 C16 1.338(8) . ?
N1 C11 1.345(7) . ?
O2 C3 1.149(8) . ?
O1 C2 1.146(7) . ?
C1 C4 1.440(8) . ?
C21 C22 1.393(8) . ?
C21 C20 1.469(8) . ?
C17 C16 1.382(9) . ?
C17 C18 1.384(8) . ?
C17 H17 0.9300 . ?
C22 C23 1.363(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.506(8) . ?
C11 C12 1.388(8) . ?
C11 C10 1.480(9) . ?
C16 C15 1.485(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 C8 1.345(8) . ?
C9 C4 1.557(10) . ?
C9 H9 0.9300 . ?
C18 C19 1.495(8) . ?
C12 C13 1.371(9) . ?
C12 H12 0.9300 . ?
C4 C5 1.383(9) . ?
C13 C14 1.492(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
B1 H1 1.15(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C8 C7 1.354(10) . ?
C8 H8 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C7 C6 1.361(11) . ?
C7 H7 0.9300 . ?
C5 C6 1.412(9) . ?
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 C3 81.0(3) . . ?
C1 W1 C2 83.6(3) . . ?
C3 W1 C2 87.6(2) . . ?
C1 W1 N5 105.0(2) . . ?
C3 W1 N5 95.1(2) . . ?
C2 W1 N5 171.3(2) . . ?
C1 W1 N3 105.5(2) . . ?
C3 W1 N3 173.05(19) . . ?
C2 W1 N3 95.4(2) . . ?
N5 W1 N3 81.05(17) . . ?
C1 W1 N1 169.0(2) . . ?
C3 W1 N1 90.3(2) . . ?
C2 W1 N1 89.3(2) . . ?
N5 W1 N1 82.38(16) . . ?
N3 W1 N1 83.48(17) . . ?
C21 N5 N6 106.8(4) . . ?
C21 N5 W1 131.9(4) . . ?
N6 N5 W1 121.1(3) . . ?
C18 N4 N3 109.7(5) . . ?
C18 N4 B1 129.9(5) . . ?
N3 N4 B1 120.3(5) . . ?
C13 N2 N1 109.0(5) . . ?
C13 N2 B1 129.8(5) . . ?
N1 N2 B1 120.9(4) . . ?
C23 N6 N5 109.5(4) . . ?
C23 N6 B1 130.5(5) . . ?
N5 N6 B1 120.0(4) . . ?
C16 N3 N4 106.6(5) . . ?
C16 N3 W1 132.7(4) . . ?
N4 N3 W1 120.5(3) . . ?
C11 N1 N2 107.6(4) . . ?
C11 N1 W1 133.8(4) . . ?
N2 N1 W1 118.7(3) . . ?
O1 C2 W1 176.2(5) . . ?
C4 C1 W1 162.6(5) . . ?
O2 C3 W1 176.5(5) . . ?
N5 C21 C22 108.8(5) . . ?
N5 C21 C20 122.5(5) . . ?
C22 C21 C20 128.7(5) . . ?
C16 C17 C18 106.3(5) . . ?
C16 C17 H17 126.9 . . ?
C18 C17 H17 126.9 . . ?
C23 C22 C21 107.1(5) . . ?
C23 C22 H22 126.5 . . ?
C21 C22 H22 126.5 . . ?
N6 C23 C22 107.8(5) . . ?
N6 C23 C24 122.2(5) . . ?
C22 C23 C24 130.0(5) . . ?
N1 C11 C12 108.8(5) . . ?
N1 C11 C10 123.1(5) . . ?
C12 C11 C10 128.1(6) . . ?
N3 C16 C17 109.6(5) . . ?
N3 C16 C15 122.0(6) . . ?
C17 C16 C15 128.3(6) . . ?
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 . . ?
C8 C9 C4 114.6(6) . . ?
C8 C9 H9 122.7 . . ?
C4 C9 H9 122.7 . . ?
N4 C18 C17 107.8(5) . . ?
N4 C18 C19 123.1(5) . . ?
C17 C18 C19 129.1(6) . . ?
C13 C12 C11 107.1(5) . . ?
C13 C12 H12 126.5 . . ?
C11 C12 H12 126.5 . . ?
C5 C4 C1 123.7(6) . . ?
C5 C4 C9 117.5(5) . . ?
C1 C4 C9 118.8(5) . . ?
N2 C13 C12 107.6(5) . . ?
N2 C13 C14 123.2(5) . . ?
C12 C13 C14 129.2(5) . . ?
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 . . ?
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 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 B1 N2 109.1(5) . . ?
N6 B1 N4 108.1(4) . . ?
N2 B1 N4 109.3(4) . . ?
N6 B1 H1 112(3) . . ?
N2 B1 H1 106(3) . . ?
N4 B1 H1 112(3) . . ?
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 . . ?
Cl2 C25 Cl1 111.7(4) . . ?
Cl2 C25 H25A 109.3 . . ?
Cl1 C25 H25A 109.3 . . ?
Cl2 C25 H25B 109.3 . . ?
Cl1 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C9 C8 C7 125.4(7) . . ?
C9 C8 H8 117.3 . . ?
C7 C8 H8 117.3 . . ?
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 . . ?
C8 C7 C6 122.0(7) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C4 C5 C6 121.8(7) . . ?
C4 C5 Br1 120.1(5) . . ?
C6 C5 Br1 118.1(5) . . ?
C7 C6 C5 118.7(7) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 N5 N6 C23 -0.2(6) . . . . ?
W1 N5 N6 C23 -175.9(4) . . . . ?
C21 N5 N6 B1 -178.4(5) . . . . ?
W1 N5 N6 B1 5.9(7) . . . . ?
C18 N4 N3 C16 -0.2(6) . . . . ?
B1 N4 N3 C16 176.9(5) . . . . ?
C18 N4 N3 W1 -176.0(3) . . . . ?
B1 N4 N3 W1 1.1(6) . . . . ?
C13 N2 N1 C11 0.5(6) . . . . ?
B1 N2 N1 C11 -174.6(5) . . . . ?
C13 N2 N1 W1 -179.5(4) . . . . ?
B1 N2 N1 W1 5.5(6) . . . . ?
C3 W1 C1 C4 -44.3(16) . . . . ?
C2 W1 C1 C4 44.2(16) . . . . ?
N5 W1 C1 C4 -137.3(16) . . . . ?
N3 W1 C1 C4 138.1(16) . . . . ?
N1 W1 C1 C4 -6(2) . . . . ?
N6 N5 C21 C22 0.4(7) . . . . ?
W1 N5 C21 C22 175.5(4) . . . . ?
N6 N5 C21 C20 -179.6(6) . . . . ?
W1 N5 C21 C20 -4.5(9) . . . . ?
N5 C21 C22 C23 -0.6(7) . . . . ?
C20 C21 C22 C23 179.5(6) . . . . ?
N5 N6 C23 C22 -0.2(7) . . . . ?
B1 N6 C23 C22 177.7(6) . . . . ?
N5 N6 C23 C24 179.9(6) . . . . ?
B1 N6 C23 C24 -2.2(10) . . . . ?
C21 C22 C23 N6 0.5(7) . . . . ?
C21 C22 C23 C24 -179.6(6) . . . . ?
N2 N1 C11 C12 -0.1(7) . . . . ?
W1 N1 C11 C12 179.9(4) . . . . ?
N2 N1 C11 C10 -179.8(5) . . . . ?
W1 N1 C11 C10 0.1(9) . . . . ?
N4 N3 C16 C17 -0.1(6) . . . . ?
W1 N3 C16 C17 175.0(4) . . . . ?
N4 N3 C16 C15 -178.7(5) . . . . ?
W1 N3 C16 C15 -3.6(9) . . . . ?
C18 C17 C16 N3 0.3(7) . . . . ?
C18 C17 C16 C15 178.8(6) . . . . ?
N3 N4 C18 C17 0.4(6) . . . . ?
B1 N4 C18 C17 -176.4(5) . . . . ?
N3 N4 C18 C19 179.3(5) . . . . ?
B1 N4 C18 C19 2.5(9) . . . . ?
C16 C17 C18 N4 -0.4(6) . . . . ?
C16 C17 C18 C19 -179.2(6) . . . . ?
N1 C11 C12 C13 -0.3(7) . . . . ?
C10 C11 C12 C13 179.4(6) . . . . ?
W1 C1 C4 C5 174.9(13) . . . . ?
W1 C1 C4 C9 -6.3(19) . . . . ?
C8 C9 C4 C5 1.2(8) . . . . ?
C8 C9 C4 C1 -177.6(6) . . . . ?
N1 N2 C13 C12 -0.7(6) . . . . ?
B1 N2 C13 C12 173.8(5) . . . . ?
N1 N2 C13 C14 179.1(5) . . . . ?
B1 N2 C13 C14 -6.4(9) . . . . ?
C11 C12 C13 N2 0.6(7) . . . . ?
C11 C12 C13 C14 -179.2(6) . . . . ?
C23 N6 B1 N2 118.8(6) . . . . ?
N5 N6 B1 N2 -63.4(6) . . . . ?
C23 N6 B1 N4 -122.3(6) . . . . ?
N5 N6 B1 N4 55.4(7) . . . . ?
C13 N2 B1 N6 -118.4(6) . . . . ?
N1 N2 B1 N6 55.5(6) . . . . ?
C13 N2 B1 N4 123.5(6) . . . . ?
N1 N2 B1 N4 -62.6(6) . . . . ?
C18 N4 B1 N6 116.9(6) . . . . ?
N3 N4 B1 N6 -59.5(6) . . . . ?
C18 N4 B1 N2 -124.4(6) . . . . ?
N3 N4 B1 N2 59.1(6) . . . . ?
C4 C9 C8 C7 -1.2(10) . . . . ?
C9 C8 C7 C6 0.3(12) . . . . ?
C1 C4 C5 C6 178.4(6) . . . . ?
C9 C4 C5 C6 -0.4(9) . . . . ?
C1 C4 C5 Br1 -1.6(9) . . . . ?
C9 C4 C5 Br1 179.6(4) . . . . ?
C8 C7 C6 C5 0.6(11) . . . . ?
C4 C5 C6 C7 -0.5(11) . . . . ?
Br1 C5 C6 C7 179.5(6) . . . . ?

_refine_diff_density_max         1.560
_refine_diff_density_min         -2.188
_refine_diff_density_rms         0.149

####################################################################### 
# 
# 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 1963674'
loop_
_audit_author_name
_audit_author_address
'Benjamin J. Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-11-05 deposited with the CCDC.	2020-02-10 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 0.000 0.500 201.8 50.2 ?
2 0.000 0.500 0.000 201.8 50.2 ?

_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         'C50 H52 B2 N12 O4 W2'
_chemical_formula_sum            'C50 H52 B2 N12 O4 W2'
_chemical_formula_weight         1274.35

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

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

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

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

_cell_length_a                   13.8341(4)
_cell_length_b                   10.1106(3)
_cell_length_c                   20.5773(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.771(3)
_cell_angle_gamma                90
_cell_volume                     2755.75(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    2962
_cell_measurement_theta_min      4.4990
_cell_measurement_theta_max      69.8220

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_F_000             1252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    8.020
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92631
_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            9063
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.488
_diffrn_reflns_theta_max         70.859
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             5147
_reflns_number_gt                4072
_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)+(0.0357P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5147
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0850
_refine_ls_wR_factor_gt          0.0785
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.984
_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 0.24735(2) 0.64270(2) 0.30795(2) 0.02605(8) Uani 1 1 d . . . . .
N3 N 0.3281(3) 0.6433(5) 0.2288(2) 0.0274(8) Uani 1 1 d . . . . .
N5 N 0.2734(3) 0.8596(5) 0.3052(2) 0.0285(9) Uani 1 1 d . . . . .
N4 N 0.3035(3) 0.7356(5) 0.1778(2) 0.0293(9) Uani 1 1 d . . . . .
N6 N 0.2609(3) 0.9222(5) 0.2439(2) 0.0300(9) Uani 1 1 d . . . . .
O2 O 0.1883(4) 0.3440(5) 0.2820(3) 0.0550(12) Uani 1 1 d . . . . .
N1 N 0.1114(3) 0.6924(5) 0.2194(2) 0.0312(10) Uani 1 1 d . . . . .
N2 N 0.1217(4) 0.7805(5) 0.1713(2) 0.0310(10) Uani 1 1 d . . . . .
O1 O 0.1209(4) 0.6522(6) 0.4125(2) 0.0587(13) Uani 1 1 d . . . . .
C4 C 0.4227(4) 0.5426(5) 0.4414(2) 0.0262(10) Uani 1 1 d . . . . .
C1 C 0.3462(4) 0.5907(5) 0.3809(2) 0.0286(11) Uani 1 1 d . . . . .
C17 C 0.4020(4) 0.5680(6) 0.2185(3) 0.0354(12) Uani 1 1 d . . . . .
C5 C 0.5186(4) 0.6053(5) 0.4590(2) 0.0280(11) Uani 1 1 d . . . . .
C3 C 0.2095(4) 0.4524(6) 0.2920(3) 0.0353(12) Uani 1 1 d . . . . .
C14 C 0.0325(4) 0.7972(7) 0.1232(3) 0.0384(13) Uani 1 1 d . . . . .
C6 C 0.5404(4) 0.7119(6) 0.4199(3) 0.0338(12) Uani 1 1 d . . . . .
H6 H 0.490697 0.740890 0.381632 0.041 Uiso 1 1 calc R U . . .
C7 C 0.6328(4) 0.7723(6) 0.4375(3) 0.0344(12) Uani 1 1 d . . . . .
H7 H 0.644693 0.842870 0.411849 0.041 Uiso 1 1 calc R U . . .
C19 C 0.3617(5) 0.7158(7) 0.1357(3) 0.0370(13) Uani 1 1 d . . . . .
C18 C 0.4234(5) 0.6112(6) 0.1603(3) 0.0381(14) Uani 1 1 d . . . . .
H18 H 0.471097 0.575299 0.141438 0.046 Uiso 1 1 calc R U . . .
C21 C 0.3218(5) 0.9205(7) 0.4273(3) 0.0433(14) Uani 1 1 d . . . . .
H21A H 0.259778 0.892962 0.435269 0.065 Uiso 1 1 calc R U . . .
H21B H 0.346655 0.998212 0.453657 0.065 Uiso 1 1 calc R U . . .
H21C H 0.370770 0.850927 0.440278 0.065 Uiso 1 1 calc R U . . .
C10 C 0.5964(4) 0.5633(6) 0.5186(2) 0.0284(10) Uani 1 1 d . . . . .
C8 C 0.7100(4) 0.7280(6) 0.4942(3) 0.0350(12) Uani 1 1 d . . . . .
H8 H 0.773559 0.766815 0.504821 0.042 Uiso 1 1 calc R U . . .
C22 C 0.3033(4) 0.9509(6) 0.3537(3) 0.0318(11) Uani 1 1 d . . . . .
C2 C 0.1638(4) 0.6527(6) 0.3736(3) 0.0351(12) Uani 1 1 d . . . . .
C13 C -0.0364(4) 0.7171(7) 0.1412(3) 0.0444(15) Uani 1 1 d . . . . .
H13 H -0.104052 0.706478 0.117213 0.053 Uiso 1 1 calc R U . . .
C9 C 0.6916(4) 0.6283(6) 0.5335(3) 0.0344(12) Uani 1 1 d . . . . .
H9 H 0.742897 0.601821 0.571425 0.041 Uiso 1 1 calc R U . . .
C24 C 0.2847(4) 1.0501(6) 0.2549(3) 0.0355(12) Uani 1 1 d . . . . .
C23 C 0.3121(5) 1.0723(6) 0.3241(3) 0.0394(13) Uani 1 1 d . . . . .
H23 H 0.332286 1.152125 0.346373 0.047 Uiso 1 1 calc R U . . .
C12 C 0.0139(4) 0.6558(7) 0.2013(3) 0.0371(13) Uani 1 1 d . . . . .
C15 C 0.0190(5) 0.8838(8) 0.0634(3) 0.0533(19) Uani 1 1 d . . . . .
H15A H 0.040203 0.971991 0.078157 0.080 Uiso 1 1 calc R U . . .
H15B H -0.050823 0.884670 0.037476 0.080 Uiso 1 1 calc R U . . .
H15C H 0.059021 0.850947 0.035763 0.080 Uiso 1 1 calc R U . . .
C20 C 0.3544(5) 0.8020(7) 0.0760(3) 0.0481(16) Uani 1 1 d . . . . .
H20A H 0.286608 0.799945 0.046332 0.072 Uiso 1 1 calc R U . . .
H20B H 0.400034 0.770677 0.052015 0.072 Uiso 1 1 calc R U . . .
H20C H 0.371821 0.891065 0.090985 0.072 Uiso 1 1 calc R U . . .
C11 C -0.0271(5) 0.5580(8) 0.2403(4) 0.0517(17) Uani 1 1 d . . . . .
H11A H 0.009929 0.476666 0.243864 0.078 Uiso 1 1 calc R U . . .
H11B H -0.097036 0.541968 0.217301 0.078 Uiso 1 1 calc R U . . .
H11C H -0.020692 0.591976 0.284887 0.078 Uiso 1 1 calc R U . . .
C25 C 0.2809(6) 1.1436(7) 0.1978(3) 0.0530(17) Uani 1 1 d . . . . .
H25A H 0.322087 1.110011 0.171088 0.080 Uiso 1 1 calc R U . . .
H25B H 0.305734 1.228628 0.215837 0.080 Uiso 1 1 calc R U . . .
H25C H 0.212456 1.152079 0.169739 0.080 Uiso 1 1 calc R U . . .
B1 B 0.2257(5) 0.8441(7) 0.1765(3) 0.0324(13) Uani 1 1 d . . . . .
C16 C 0.4519(5) 0.4613(6) 0.2647(3) 0.0434(14) Uani 1 1 d . . . . .
H16A H 0.498203 0.498848 0.304431 0.065 Uiso 1 1 calc R U . . .
H16B H 0.487997 0.405176 0.242098 0.065 Uiso 1 1 calc R U . . .
H16C H 0.401922 0.410204 0.277631 0.065 Uiso 1 1 calc R U . . .
H1 H 0.227(5) 0.930(7) 0.134(3) 0.039(17) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C1 1.792(5) . ?
W1 C3 1.996(6) . ?
W1 C2 2.018(5) . ?
W1 N3 2.225(4) . ?
W1 N5 2.225(5) . ?
W1 N1 2.266(4) . ?
N3 C17 1.340(7) . ?
N3 N4 1.371(6) . ?
N5 C22 1.334(7) . ?
N5 N6 1.378(6) . ?
N4 C19 1.358(7) . ?
N4 B1 1.531(8) . ?
N6 C24 1.337(8) . ?
N6 B1 1.547(7) . ?
O2 C3 1.138(8) . ?
N1 C12 1.344(7) . ?
N1 N2 1.368(6) . ?
N2 C14 1.350(7) . ?
N2 B1 1.552(8) . ?
O1 C2 1.127(7) . ?
C4 C5 1.420(8) . ?
C4 C10 1.421(7) 3_666 ?
C4 C1 1.466(7) . ?
C17 C18 1.385(8) . ?
C17 C16 1.471(8) . ?
C5 C6 1.429(8) . ?
C5 C10 1.441(7) . ?
C14 C13 1.380(9) . ?
C14 C15 1.478(8) . ?
C6 C7 1.367(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.409(8) . ?
C7 H7 0.9300 . ?
C19 C18 1.362(9) . ?
C19 C20 1.486(9) . ?
C18 H18 0.9300 . ?
C21 C22 1.494(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C10 C9 1.424(8) . ?
C8 C9 1.361(8) . ?
C8 H8 0.9300 . ?
C22 C23 1.390(8) . ?
C13 C12 1.379(8) . ?
C13 H13 0.9300 . ?
C9 H9 0.9300 . ?
C24 C23 1.382(9) . ?
C24 C25 1.498(8) . ?
C23 H23 0.9300 . ?
C12 C11 1.485(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
B1 H1 1.24(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 W1 C3 87.4(2) . . ?
C1 W1 C2 84.3(2) . . ?
C3 W1 C2 89.1(2) . . ?
C1 W1 N3 100.99(19) . . ?
C3 W1 N3 92.6(2) . . ?
C2 W1 N3 174.5(2) . . ?
C1 W1 N5 102.7(2) . . ?
C3 W1 N5 169.21(19) . . ?
C2 W1 N5 95.5(2) . . ?
N3 W1 N5 81.95(17) . . ?
C1 W1 N1 173.7(2) . . ?
C3 W1 N1 87.9(2) . . ?
C2 W1 N1 91.4(2) . . ?
N3 W1 N1 83.48(16) . . ?
N5 W1 N1 82.19(17) . . ?
C17 N3 N4 107.3(4) . . ?
C17 N3 W1 133.0(4) . . ?
N4 N3 W1 119.7(3) . . ?
C22 N5 N6 107.2(5) . . ?
C22 N5 W1 133.0(4) . . ?
N6 N5 W1 119.9(3) . . ?
C19 N4 N3 109.1(5) . . ?
C19 N4 B1 129.6(5) . . ?
N3 N4 B1 121.3(4) . . ?
C24 N6 N5 109.3(5) . . ?
C24 N6 B1 130.1(5) . . ?
N5 N6 B1 120.6(5) . . ?
C12 N1 N2 106.5(4) . . ?
C12 N1 W1 134.1(4) . . ?
N2 N1 W1 119.4(3) . . ?
C14 N2 N1 110.3(5) . . ?
C14 N2 B1 129.2(5) . . ?
N1 N2 B1 120.5(4) . . ?
C5 C4 C10 120.3(5) . 3_666 ?
C5 C4 C1 117.5(5) . . ?
C10 C4 C1 122.2(5) 3_666 . ?
C4 C1 W1 176.6(4) . . ?
N3 C17 C18 108.7(5) . . ?
N3 C17 C16 123.4(5) . . ?
C18 C17 C16 127.8(6) . . ?
C4 C5 C6 121.7(5) . . ?
C4 C5 C10 119.9(5) . . ?
C6 C5 C10 118.4(5) . . ?
O2 C3 W1 178.9(5) . . ?
N2 C14 C13 106.6(5) . . ?
N2 C14 C15 123.6(6) . . ?
C13 C14 C15 129.8(6) . . ?
C7 C6 C5 121.3(5) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 120.3(5) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
N4 C19 C18 107.5(5) . . ?
N4 C19 C20 122.1(6) . . ?
C18 C19 C20 130.4(6) . . ?
C19 C18 C17 107.4(5) . . ?
C19 C18 H18 126.3 . . ?
C17 C18 H18 126.3 . . ?
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 . . ?
C4 C10 C9 122.5(5) 3_666 . ?
C4 C10 C5 119.8(5) 3_666 . ?
C9 C10 C5 117.7(5) . . ?
C9 C8 C7 120.0(5) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
N5 C22 C23 109.4(5) . . ?
N5 C22 C21 122.7(5) . . ?
C23 C22 C21 127.9(5) . . ?
O1 C2 W1 175.6(6) . . ?
C12 C13 C14 107.2(5) . . ?
C12 C13 H13 126.4 . . ?
C14 C13 H13 126.4 . . ?
C8 C9 C10 122.2(5) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
N6 C24 C23 108.2(5) . . ?
N6 C24 C25 121.7(6) . . ?
C23 C24 C25 130.1(6) . . ?
C24 C23 C22 105.9(5) . . ?
C24 C23 H23 127.0 . . ?
C22 C23 H23 127.0 . . ?
N1 C12 C13 109.3(5) . . ?
N1 C12 C11 122.9(5) . . ?
C13 C12 C11 127.7(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 . . ?
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 . . ?
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 . . ?
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 . . ?
N4 B1 N6 108.2(4) . . ?
N4 B1 N2 109.7(5) . . ?
N6 B1 N2 108.7(4) . . ?
N4 B1 H1 111(3) . . ?
N6 B1 H1 103(3) . . ?
N2 B1 H1 116(3) . . ?
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 . . ?

_refine_diff_density_max         1.379
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.110


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

data_Compound_4
_database_code_depnum_ccdc_archive 'CCDC 1963668'
loop_
_audit_author_name
_audit_author_address
'Benjamin J. Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-11-05 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H48 B2 N12 O4 W2, 5(C6 H12)'
_chemical_formula_sum            'C72 H108 B2 N12 O4 W2'
_chemical_formula_weight         1595.02

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

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

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

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

_cell_length_a                   13.2449(8)
_cell_length_b                   18.7892(6)
_cell_length_c                   16.1898(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.336(6)
_cell_angle_gamma                90
_cell_volume                     3846.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    4333
_cell_measurement_theta_min      3.7170
_cell_measurement_theta_max      70.0200

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             1628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.023
_exptl_absorpt_coefficient_mu    5.851
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83555
_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            11888
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.496
_diffrn_reflns_theta_max         70.820
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             7133
_reflns_number_gt                5572
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0516P)²+6.4772P] 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         7133
_refine_ls_number_parameters     444
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1246
_refine_ls_wR_factor_gt          0.1161
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.037
_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 0.36563(2) 0.30828(2) 0.61671(2) 0.03601(10) Uani 1 1 d . . . . .
N3 N 0.3893(4) 0.2093(2) 0.5504(3) 0.0351(11) Uani 1 1 d . . . . .
N5 N 0.4927(4) 0.2614(3) 0.7238(3) 0.0353(11) Uani 1 1 d . . . . .
N6 N 0.4938(4) 0.1887(3) 0.7408(3) 0.0380(11) Uani 1 1 d . . . . .
N1 N 0.2620(5) 0.2357(3) 0.6721(4) 0.0420(12) Uani 1 1 d . . . . .
N2 N 0.2974(5) 0.1682(3) 0.6981(3) 0.0390(12) Uani 1 1 d . . . . .
N4 N 0.3975(5) 0.1454(3) 0.5921(3) 0.0383(12) Uani 1 1 d . . . . .
O2 O 0.1726(5) 0.3552(3) 0.4605(4) 0.0649(15) Uani 1 1 d . . . . .
O1 O 0.3216(6) 0.4356(3) 0.7280(4) 0.0662(16) Uani 1 1 d . . . . .
C5 C 0.3930(6) 0.4875(3) 0.4863(4) 0.0430(14) Uani 1 1 d . . . . .
H5 H 0.321127 0.479447 0.476396 0.052 Uiso 1 1 calc R U . . .
C13 C 0.3864(5) 0.1961(3) 0.4682(4) 0.0376(13) Uani 1 1 d . . . . .
C19 C 0.6344(6) 0.2352(4) 0.8346(5) 0.0516(17) Uani 1 1 d . . . . .
H19 H 0.697258 0.240091 0.879114 0.062 Uiso 1 1 calc R U . . .
C3 C 0.2398(6) 0.3364(4) 0.5186(5) 0.0457(15) Uani 1 1 d . . . . .
C18 C 0.5779(6) 0.2887(4) 0.7819(4) 0.0460(15) Uani 1 1 d . . . . .
C14 C 0.3924(6) 0.1230(3) 0.4570(4) 0.0453(15) Uani 1 1 d . . . . .
H14 H 0.392328 0.099493 0.406426 0.054 Uiso 1 1 calc R U . . .
C4 C 0.4665(6) 0.4389(3) 0.5363(4) 0.0411(15) Uani 1 1 d . . . . .
C1 C 0.4315(6) 0.3762(3) 0.5737(4) 0.0396(14) Uani 1 1 d . . . . .
C12 C 0.3792(7) 0.2539(4) 0.4029(4) 0.0525(18) Uani 1 1 d . . . . .
H12A H 0.309648 0.274279 0.386980 0.079 Uiso 1 1 calc R U . . .
H12B H 0.392852 0.234244 0.352531 0.079 Uiso 1 1 calc R U . . .
H12C H 0.430597 0.290050 0.427404 0.079 Uiso 1 1 calc R U . . .
C9 C 0.1444(6) 0.1816(4) 0.7242(5) 0.0544(18) Uani 1 1 d . . . . .
H9 H 0.084534 0.173339 0.741660 0.065 Uiso 1 1 calc R U . . .
C15 C 0.3986(6) 0.0923(3) 0.5356(4) 0.0438(15) Uani 1 1 d . . . . .
C20 C 0.5787(6) 0.1733(4) 0.8077(4) 0.0484(16) Uani 1 1 d . . . . .
C6 C 0.4257(6) 0.5471(3) 0.4516(4) 0.0444(15) Uani 1 1 d . . . . .
H6 H 0.375312 0.578837 0.419367 0.053 Uiso 1 1 calc R U . . .
C16 C 0.4057(8) 0.0157(3) 0.5611(5) 0.060(2) Uani 1 1 d . . . . .
H16A H 0.465967 0.008645 0.610944 0.090 Uiso 1 1 calc R U . . .
H16B H 0.413127 -0.012879 0.514101 0.090 Uiso 1 1 calc R U . . .
H16C H 0.342622 0.002017 0.574669 0.090 Uiso 1 1 calc R U . . .
C8 C 0.1695(6) 0.2434(4) 0.6874(5) 0.0487(16) Uani 1 1 d . . . . .
C10 C 0.2262(6) 0.1354(4) 0.7295(4) 0.0473(16) Uani 1 1 d . . . . .
C21 C 0.6030(8) 0.0986(4) 0.8404(5) 0.066(2) Uani 1 1 d . . . . .
H21A H 0.546238 0.081022 0.860318 0.099 Uiso 1 1 calc R U . . .
H21B H 0.667536 0.098185 0.887385 0.099 Uiso 1 1 calc R U . . .
H21C H 0.610678 0.068784 0.794529 0.099 Uiso 1 1 calc R U . . .
C2 C 0.3356(7) 0.3890(4) 0.6875(5) 0.0489(17) Uani 1 1 d . . . . .
C17 C 0.6025(7) 0.3658(4) 0.7829(5) 0.061(2) Uani 1 1 d . . . . .
H17A H 0.612489 0.379136 0.728652 0.092 Uiso 1 1 calc R U . . .
H17B H 0.665946 0.375579 0.828955 0.092 Uiso 1 1 calc R U . . .
H17C H 0.544972 0.392673 0.791876 0.092 Uiso 1 1 calc R U . . .
C11 C 0.2415(8) 0.0609(4) 0.7643(6) 0.066(2) Uani 1 1 d . . . . .
H11A H 0.237493 0.028234 0.717863 0.098 Uiso 1 1 calc R U . . .
H11B H 0.187304 0.049836 0.790549 0.098 Uiso 1 1 calc R U . . .
H11C H 0.309599 0.057050 0.806764 0.098 Uiso 1 1 calc R U . . .
B1 B 0.4023(7) 0.1417(3) 0.6879(4) 0.0379(15) Uani 1 1 d . . . . .
C7 C 0.1053(7) 0.3108(5) 0.6671(7) 0.068(2) Uani 1 1 d . . . . .
H7A H 0.140571 0.347801 0.705882 0.102 Uiso 1 1 calc R U . . .
H7B H 0.036664 0.302640 0.673864 0.102 Uiso 1 1 calc R U . . .
H7C H 0.097772 0.324870 0.608553 0.102 Uiso 1 1 calc R U . . .
C23 C 0.6868(11) 0.1631(7) 0.5544(8) 0.103(4) Uani 1 1 d . U . . .
H23A H 0.729744 0.161234 0.515187 0.124 Uiso 1 1 calc R U . . .
H23B H 0.615764 0.148129 0.522639 0.124 Uiso 1 1 calc R U . . .
C24 C 0.6839(11) 0.2377(8) 0.5852(10) 0.117(5) Uani 1 1 d . U . . .
H24A H 0.656873 0.269007 0.535876 0.140 Uiso 1 1 calc R U . . .
H24B H 0.636516 0.240460 0.620670 0.140 Uiso 1 1 calc R U . . .
C28 C -0.0754(14) 0.4472(10) 0.5060(15) 0.180(10) Uani 1 1 d . . . . .
H28A H -0.039014 0.402966 0.503021 0.216 Uiso 1 1 calc R U . . .
H28B H -0.143820 0.435595 0.512875 0.216 Uiso 1 1 calc R U . . .
C22 C 0.7316(14) 0.1130(9) 0.6285(10) 0.144(6) Uani 1 1 d . U . . .
H22A H 0.685348 0.111877 0.664998 0.172 Uiso 1 1 calc R U . . .
H22B H 0.734241 0.065339 0.606117 0.172 Uiso 1 1 calc R U . . .
C30 C 0.0109(18) 0.5098(11) 0.4150(12) 0.149(8) Uani 1 1 d . . . . .
H30A H -0.003301 0.539201 0.363471 0.179 Uiso 1 1 calc R U . . .
H30B H 0.051454 0.468831 0.406983 0.179 Uiso 1 1 calc R U . . .
C27 C 0.8398(13) 0.1344(11) 0.6815(11) 0.152(7) Uani 1 1 d . U . . .
H27A H 0.863322 0.103531 0.731560 0.182 Uiso 1 1 calc R U . . .
H27B H 0.888502 0.129078 0.647463 0.182 Uiso 1 1 calc R U . . .
C26 C 0.8404(12) 0.2085(11) 0.7100(11) 0.148(7) Uani 1 1 d . U . . .
H26A H 0.912898 0.222753 0.738199 0.177 Uiso 1 1 calc R U . . .
H26B H 0.802170 0.211430 0.752508 0.177 Uiso 1 1 calc R U . . .
C29 C -0.0907(18) 0.4857(11) 0.4269(12) 0.171(9) Uani 1 1 d . . . . .
H29A H -0.135112 0.526820 0.426714 0.206 Uiso 1 1 calc R U . . .
H29B H -0.127306 0.455517 0.378630 0.206 Uiso 1 1 calc R U . . .
C25 C 0.7907(13) 0.2614(10) 0.6362(13) 0.149(7) Uani 1 1 d . U . . .
H25A H 0.786142 0.308143 0.660355 0.179 Uiso 1 1 calc R U . . .
H25B H 0.835433 0.265221 0.598596 0.179 Uiso 1 1 calc R U . . .
C33 C 0.0214(15) 0.1834(10) 0.4605(14) 0.169(7) Uani 1 1 d . U . . .
H33A H 0.012726 0.203026 0.513404 0.203 Uiso 1 1 calc R U . A 1
H33B H 0.046054 0.221130 0.430504 0.203 Uiso 1 1 calc R U . A 1
C35 C 0.1067(14) 0.0795(12) 0.4143(16) 0.189(8) Uani 1 1 d . U . . .
H35A H 0.152513 0.039054 0.436028 0.227 Uiso 1 1 calc R U . B 1
H35B H 0.138072 0.106469 0.377126 0.227 Uiso 1 1 calc R U . B 1
C34 C 0.106(2) 0.122(2) 0.484(2) 0.151(11) Uani 0.608(19) 1 d . U P C 1
H34A H 0.175629 0.142637 0.507358 0.181 Uiso 0.608(19) 1 calc R U P C 1
H34B H 0.092379 0.092044 0.528061 0.181 Uiso 0.608(19) 1 calc R U P C 1
C32 C -0.0768(13) 0.1579(11) 0.4078(14) 0.158(7) Uani 1 1 d . U . . .
H32A H -0.121532 0.198250 0.383592 0.190 Uiso 1 1 calc R U . C 1
H32B H -0.110953 0.131625 0.443675 0.190 Uiso 1 1 calc R U . C 1
C37 C -0.0686(19) 0.1070(12) 0.3295(18) 0.121(8) Uani 0.608(19) 1 d . U P C 1
H37A H -0.136602 0.085099 0.301876 0.145 Uiso 0.608(19) 1 calc R U P C 1
H37B H -0.048483 0.134874 0.286437 0.145 Uiso 0.608(19) 1 calc R U P C 1
C36 C 0.0086(15) 0.0535(11) 0.3634(15) 0.184(8) Uani 1 1 d . U . . .
H36A H -0.018786 0.021010 0.398116 0.221 Uiso 1 1 calc R U . C 1
H36B H 0.019279 0.026553 0.315616 0.221 Uiso 1 1 calc R U . C 1
C31 C -0.078(3) 0.0811(19) 0.425(3) 0.115(10) Uani 0.392(19) 1 d . U P C 2
H31A H -0.148376 0.060807 0.402927 0.138 Uiso 0.392(19) 1 calc R U P C 2
H31B H -0.049137 0.070151 0.486236 0.138 Uiso 0.392(19) 1 calc R U P C 2
C38 C 0.104(4) 0.168(3) 0.430(4) 0.151(13) Uani 0.392(19) 1 d . U P C 2
H38A H 0.169926 0.183582 0.471102 0.181 Uiso 0.392(19) 1 calc R U P C 2
H38B H 0.095906 0.193098 0.375725 0.181 Uiso 0.392(19) 1 calc R U P C 2
H1 H 0.411(6) 0.088(4) 0.707(5) 0.05(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(6) . ?
W1 C3 2.000(7) . ?
W1 C2 2.011(7) . ?
W1 N5 2.208(5) . ?
W1 N3 2.216(5) . ?
W1 N1 2.298(5) . ?
N3 C13 1.343(7) . ?
N3 N4 1.365(7) . ?
N5 C18 1.338(9) . ?
N5 N6 1.391(7) . ?
N6 C20 1.341(9) . ?
N6 B1 1.538(9) . ?
N1 C8 1.328(9) . ?
N1 N2 1.374(7) . ?
N2 C10 1.348(9) . ?
N2 B1 1.530(10) . ?
N4 C15 1.355(8) . ?
N4 B1 1.535(8) . ?
O2 C3 1.142(9) . ?
O1 C2 1.141(9) . ?
C5 C6 1.379(9) . ?
C5 C4 1.402(9) . ?
C5 H5 0.9300 . ?
C13 C14 1.391(9) . ?
C13 C12 1.497(8) . ?
C19 C20 1.376(11) . ?
C19 C18 1.384(10) . ?
C19 H19 0.9300 . ?
C18 C17 1.485(10) . ?
C14 C15 1.378(9) . ?
C14 H14 0.9300 . ?
C4 C6 1.406(10) 3_666 ?
C4 C1 1.462(8) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C9 C10 1.371(11) . ?
C9 C8 1.390(10) . ?
C9 H9 0.9300 . ?
C15 C16 1.493(9) . ?
C20 C21 1.500(10) . ?
C6 H6 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C8 C7 1.506(11) . ?
C10 C11 1.499(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
B1 H1 1.05(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C23 C24 1.493(17) . ?
C23 C22 1.502(19) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.478(19) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C28 C29 1.43(2) . ?
C28 C30 1.54(2) 3_566 ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C22 C27 1.49(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C30 C29 1.49(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C27 C26 1.47(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C26 C25 1.54(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C33 C38 1.36(5) . ?
C33 C32 1.41(2) . ?
C33 C34 1.58(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C35 C34 1.38(3) . ?
C35 C36 1.40(2) . ?
C35 C38 1.69(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C32 C31 1.47(4) . ?
C32 C37 1.62(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C37 C36 1.42(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C36 C31 1.81(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 W1 C3 83.8(3) . . ?
C1 W1 C2 83.4(3) . . ?
C3 W1 C2 89.6(3) . . ?
C1 W1 N5 104.1(3) . . ?
C3 W1 N5 171.3(2) . . ?
C2 W1 N5 95.0(2) . . ?
C1 W1 N3 104.7(2) . . ?
C3 W1 N3 92.4(2) . . ?
C2 W1 N3 171.8(2) . . ?
N5 W1 N3 81.97(19) . . ?
C1 W1 N1 170.7(2) . . ?
C3 W1 N1 90.7(3) . . ?
C2 W1 N1 89.0(2) . . ?
N5 W1 N1 82.0(2) . . ?
N3 W1 N1 83.00(19) . . ?
C13 N3 N4 107.7(5) . . ?
C13 N3 W1 131.9(4) . . ?
N4 N3 W1 120.0(3) . . ?
C18 N5 N6 106.3(5) . . ?
C18 N5 W1 133.2(4) . . ?
N6 N5 W1 120.5(4) . . ?
C20 N6 N5 109.2(5) . . ?
C20 N6 B1 131.1(5) . . ?
N5 N6 B1 119.6(5) . . ?
C8 N1 N2 107.0(5) . . ?
C8 N1 W1 134.4(5) . . ?
N2 N1 W1 118.5(4) . . ?
C10 N2 N1 108.9(6) . . ?
C10 N2 B1 130.6(5) . . ?
N1 N2 B1 120.4(5) . . ?
C15 N4 N3 109.2(5) . . ?
C15 N4 B1 130.0(5) . . ?
N3 N4 B1 120.9(5) . . ?
C6 C5 C4 121.1(7) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
N3 C13 C14 108.9(5) . . ?
N3 C13 C12 122.9(6) . . ?
C14 C13 C12 128.1(6) . . ?
C20 C19 C18 106.2(7) . . ?
C20 C19 H19 126.9 . . ?
C18 C19 H19 126.9 . . ?
O2 C3 W1 175.2(7) . . ?
N5 C18 C19 110.0(6) . . ?
N5 C18 C17 121.2(7) . . ?
C19 C18 C17 128.7(7) . . ?
C15 C14 C13 106.4(5) . . ?
C15 C14 H14 126.8 . . ?
C13 C14 H14 126.8 . . ?
C5 C4 C6 117.4(6) . 3_666 ?
C5 C4 C1 120.8(7) . . ?
C6 C4 C1 121.8(6) 3_666 . ?
C4 C1 W1 169.2(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 . . ?
C10 C9 C8 105.7(6) . . ?
C10 C9 H9 127.2 . . ?
C8 C9 H9 127.2 . . ?
N4 C15 C14 107.8(5) . . ?
N4 C15 C16 122.4(6) . . ?
C14 C15 C16 129.8(6) . . ?
N6 C20 C19 108.3(6) . . ?
N6 C20 C21 121.8(7) . . ?
C19 C20 C21 129.9(7) . . ?
C5 C6 C4 121.5(7) . 3_666 ?
C5 C6 H6 119.2 . . ?
C4 C6 H6 119.2 3_666 . ?
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 . . ?
N1 C8 C9 110.0(7) . . ?
N1 C8 C7 122.9(7) . . ?
C9 C8 C7 127.2(7) . . ?
N2 C10 C9 108.4(6) . . ?
N2 C10 C11 122.5(7) . . ?
C9 C10 C11 129.1(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 . . ?
O1 C2 W1 178.0(7) . . ?
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 . . ?
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 . . ?
N2 B1 N4 109.2(6) . . ?
N2 B1 N6 110.0(5) . . ?
N4 B1 N6 108.9(5) . . ?
N2 B1 H1 108(4) . . ?
N4 B1 H1 108(4) . . ?
N6 B1 H1 113(4) . . ?
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 . . ?
C24 C23 C22 111.4(12) . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 110.7(13) . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C29 C28 C30 112.0(17) . 3_566 ?
C29 C28 H28A 109.2 . . ?
C30 C28 H28A 109.2 3_566 . ?
C29 C28 H28B 109.2 . . ?
C30 C28 H28B 109.2 3_566 . ?
H28A C28 H28B 107.9 . . ?
C27 C22 C23 111.9(14) . . ?
C27 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C27 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C29 C30 C28 110.6(16) . 3_566 ?
C29 C30 H30A 109.5 . . ?
C28 C30 H30A 109.5 3_566 . ?
C29 C30 H30B 109.5 . . ?
C28 C30 H30B 109.5 3_566 . ?
H30A C30 H30B 108.1 . . ?
C26 C27 C22 110.6(15) . . ?
C26 C27 H27A 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C27 C26 C25 114.0(14) . . ?
C27 C26 H26A 108.7 . . ?
C25 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
C25 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C28 C29 C30 112.2(18) . . ?
C28 C29 H29A 109.2 . . ?
C30 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
C30 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C24 C25 C26 110.8(16) . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C38 C33 C32 114(3) . . ?
C32 C33 C34 110.9(18) . . ?
C32 C33 H33A 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C34 C35 C36 117(2) . . ?
C36 C35 C38 112(2) . . ?
C34 C35 H35A 108.1 . . ?
C36 C35 H35A 108.1 . . ?
C34 C35 H35B 108.1 . . ?
C36 C35 H35B 108.1 . . ?
H35A C35 H35B 107.3 . . ?
C35 C34 C33 114(2) . . ?
C35 C34 H34A 108.7 . . ?
C33 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C33 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C33 C32 C31 106(2) . . ?
C33 C32 C37 114.2(17) . . ?
C33 C32 H32A 108.7 . . ?
C37 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
C37 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C36 C37 C32 109(2) . . ?
C36 C37 H37A 109.9 . . ?
C32 C37 H37A 109.9 . . ?
C36 C37 H37B 109.9 . . ?
C32 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
C35 C36 C37 114.5(19) . . ?
C35 C36 C31 102(2) . . ?
C35 C36 H36A 108.6 . . ?
C37 C36 H36A 108.6 . . ?
C35 C36 H36B 108.6 . . ?
C37 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
C32 C31 C36 97(2) . . ?
C32 C31 H31A 112.3 . . ?
C36 C31 H31A 112.3 . . ?
C32 C31 H31B 112.3 . . ?
C36 C31 H31B 112.3 . . ?
H31A C31 H31B 109.9 . . ?
C33 C38 C35 108(4) . . ?
C33 C38 H38A 110.0 . . ?
C35 C38 H38A 110.0 . . ?
C33 C38 H38B 110.0 . . ?
C35 C38 H38B 110.0 . . ?
H38A C38 H38B 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 N5 N6 C20 -0.2(7) . . . . ?
W1 N5 N6 C20 179.4(4) . . . . ?
C18 N5 N6 B1 176.8(5) . . . . ?
W1 N5 N6 B1 -3.6(7) . . . . ?
C8 N1 N2 C10 -0.2(7) . . . . ?
W1 N1 N2 C10 179.0(4) . . . . ?
C8 N1 N2 B1 179.1(6) . . . . ?
W1 N1 N2 B1 -1.7(7) . . . . ?
C13 N3 N4 C15 -0.6(8) . . . . ?
W1 N3 N4 C15 172.6(5) . . . . ?
C13 N3 N4 B1 -179.8(6) . . . . ?
W1 N3 N4 B1 -6.6(8) . . . . ?
N4 N3 C13 C14 0.2(8) . . . . ?
W1 N3 C13 C14 -172.0(5) . . . . ?
N4 N3 C13 C12 -179.1(6) . . . . ?
W1 N3 C13 C12 8.8(10) . . . . ?
N6 N5 C18 C19 1.0(7) . . . . ?
W1 N5 C18 C19 -178.5(5) . . . . ?
N6 N5 C18 C17 179.8(6) . . . . ?
W1 N5 C18 C17 0.3(10) . . . . ?
C20 C19 C18 N5 -1.4(8) . . . . ?
C20 C19 C18 C17 179.9(8) . . . . ?
N3 C13 C14 C15 0.3(9) . . . . ?
C12 C13 C14 C15 179.5(7) . . . . ?
C6 C5 C4 C6 -0.9(10) . . . 3_666 ?
C6 C5 C4 C1 179.3(6) . . . . ?
C5 C4 C1 W1 -19(3) . . . . ?
C6 C4 C1 W1 161(2) 3_666 . . . ?
C3 W1 C1 C4 40(3) . . . . ?
C2 W1 C1 C4 -50(3) . . . . ?
N5 W1 C1 C4 -144(3) . . . . ?
N3 W1 C1 C4 131(3) . . . . ?
N3 N4 C15 C14 0.8(8) . . . . ?
B1 N4 C15 C14 179.9(7) . . . . ?
N3 N4 C15 C16 -179.4(7) . . . . ?
B1 N4 C15 C16 -0.3(13) . . . . ?
C13 C14 C15 N4 -0.7(9) . . . . ?
C13 C14 C15 C16 179.5(8) . . . . ?
N5 N6 C20 C19 -0.6(7) . . . . ?
B1 N6 C20 C19 -177.2(6) . . . . ?
N5 N6 C20 C21 -178.8(7) . . . . ?
B1 N6 C20 C21 4.7(11) . . . . ?
C18 C19 C20 N6 1.2(8) . . . . ?
C18 C19 C20 C21 179.2(8) . . . . ?
C4 C5 C6 C4 0.9(11) . . . 3_666 ?
N2 N1 C8 C9 0.6(8) . . . . ?
W1 N1 C8 C9 -178.5(5) . . . . ?
N2 N1 C8 C7 -179.8(7) . . . . ?
W1 N1 C8 C7 1.1(12) . . . . ?
C10 C9 C8 N1 -0.7(9) . . . . ?
C10 C9 C8 C7 179.7(8) . . . . ?
N1 N2 C10 C9 -0.2(8) . . . . ?
B1 N2 C10 C9 -179.4(6) . . . . ?
N1 N2 C10 C11 -179.4(7) . . . . ?
B1 N2 C10 C11 1.4(11) . . . . ?
C8 C9 C10 N2 0.6(8) . . . . ?
C8 C9 C10 C11 179.7(8) . . . . ?
C10 N2 B1 N4 120.6(7) . . . . ?
N1 N2 B1 N4 -58.5(7) . . . . ?
C10 N2 B1 N6 -119.8(7) . . . . ?
N1 N2 B1 N6 61.0(7) . . . . ?
C15 N4 B1 N2 -114.0(8) . . . . ?
N3 N4 B1 N2 65.0(7) . . . . ?
C15 N4 B1 N6 125.8(7) . . . . ?
N3 N4 B1 N6 -55.2(8) . . . . ?
C20 N6 B1 N2 117.6(7) . . . . ?
N5 N6 B1 N2 -58.7(7) . . . . ?
C20 N6 B1 N4 -122.8(7) . . . . ?
N5 N6 B1 N4 61.0(7) . . . . ?
C22 C23 C24 C25 57(2) . . . . ?
C24 C23 C22 C27 -57(2) . . . . ?
C23 C22 C27 C26 54(2) . . . . ?
C22 C27 C26 C25 -52(2) . . . . ?
C30 C28 C29 C30 55(3) 3_566 . . . ?
C28 C30 C29 C28 -54(2) 3_566 . . . ?
C23 C24 C25 C26 -53.6(19) . . . . ?
C27 C26 C25 C24 52(2) . . . . ?
C36 C35 C34 C33 -49(5) . . . . ?
C32 C33 C34 C35 45(4) . . . . ?
C38 C33 C32 C31 77(4) . . . . ?
C34 C33 C32 C37 -45(3) . . . . ?
C33 C32 C37 C36 50(3) . . . . ?
C34 C35 C36 C37 56(4) . . . . ?
C38 C35 C36 C31 -58(4) . . . . ?
C32 C37 C36 C35 -52(3) . . . . ?
C33 C32 C31 C36 -76(3) . . . . ?
C35 C36 C31 C32 71(3) . . . . ?
C32 C33 C38 C35 -55(5) . . . . ?
C36 C35 C38 C33 52(5) . . . . ?

_refine_diff_density_max         2.295
_refine_diff_density_min         -1.962
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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 1963672'
loop_
_audit_author_name
_audit_author_address
'Benjamin J. Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-11-05 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H31 B N6 O2 W, C2 H3 N'
_chemical_formula_sum            'C34 H34 B N7 O2 W'
_chemical_formula_weight         767.34

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/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                   10.2667(4)
_cell_length_b                   23.1598(12)
_cell_length_c                   13.5771(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.406(4)
_cell_angle_gamma                90
_cell_volume                     3225.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    7637
_cell_measurement_theta_min      3.6030
_cell_measurement_theta_max      28.2980

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.516
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.169
_exptl_absorpt_coefficient_mu    3.624
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85500
_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            15366
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.481
_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             5678
_reflns_number_gt                5086
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.0055P)²+17.7823P] 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         5678
_refine_ls_number_parameters     417
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.0802
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.168
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.44679(2) 0.33678(2) 0.36899(2) 0.02288(8) Uani 1 1 d . . . . .
N3 N 0.6075(4) 0.3266(2) 0.2657(3) 0.0206(10) Uani 1 1 d . . . . .
N5 N 0.6149(4) 0.3387(2) 0.4749(3) 0.0228(10) Uani 1 1 d . . . . .
N4 N 0.7140(4) 0.3623(2) 0.2722(3) 0.0216(10) Uani 1 1 d . . . . .
N6 N 0.7222(4) 0.3723(2) 0.4567(3) 0.0241(11) Uani 1 1 d . . . . .
N1 N 0.4948(5) 0.4331(2) 0.3599(3) 0.0280(12) Uani 1 1 d . . . . .
N2 N 0.6218(5) 0.4503(2) 0.3506(3) 0.0279(12) Uani 1 1 d . . . . .
O1 O 0.2409(5) 0.3594(3) 0.5290(4) 0.0579(15) Uani 1 1 d . . . . .
O2 O 0.2333(5) 0.3541(3) 0.1989(4) 0.0626(17) Uani 1 1 d . . . . .
C1 C 0.3785(6) 0.2637(3) 0.3743(4) 0.0250(13) Uani 1 1 d . . . . .
C24 C 0.6331(6) 0.3178(3) 0.5668(4) 0.0285(14) Uani 1 1 d . . . . .
C4 C 0.3057(6) 0.2110(3) 0.3774(4) 0.0273(14) Uani 1 1 d . . . . .
C2 C 0.3170(6) 0.3535(3) 0.4702(5) 0.0346(16) Uani 1 1 d . . . . .
C29 C 0.6188(6) 0.2938(3) 0.1852(4) 0.0276(14) Uani 1 1 d . . . . .
C3 C 0.3110(6) 0.3479(3) 0.2619(5) 0.0367(17) Uani 1 1 d . . . . .
C26 C 0.8046(6) 0.3715(3) 0.5371(4) 0.0281(14) Uani 1 1 d . . . . .
C16 C 0.0862(6) 0.2602(3) 0.3709(4) 0.0325(15) Uani 1 1 d . U . . .
H16 H 0.126296 0.296199 0.372108 0.039 Uiso 1 1 calc R U . . .
C17 C 0.1657(6) 0.2087(3) 0.3725(4) 0.0265(14) Uani 1 1 d . U . . .
C23 C 0.5355(7) 0.2784(3) 0.6108(5) 0.0405(17) Uani 1 1 d . . . . .
H23A H 0.466363 0.300924 0.636808 0.061 Uiso 1 1 calc R U . . .
H23B H 0.577300 0.256285 0.662892 0.061 Uiso 1 1 calc R U . . .
H23C H 0.500313 0.252778 0.560884 0.061 Uiso 1 1 calc R U . . .
C5 C 0.3782(6) 0.1597(3) 0.3844(4) 0.0282(14) Uani 1 1 d . . . . .
C30 C 0.7326(6) 0.3087(3) 0.1404(4) 0.0320(15) Uani 1 1 d . . . . .
H30 H 0.763816 0.292467 0.083336 0.038 Uiso 1 1 calc R U . . .
C6 C 0.5154(6) 0.1580(3) 0.3955(5) 0.0338(15) Uani 1 1 d . . . . .
H6 H 0.561591 0.192500 0.396533 0.041 Uiso 1 1 calc R U . . .
C31 C 0.7902(6) 0.3514(3) 0.1951(4) 0.0278(14) Uani 1 1 d . . . . .
C25 C 0.7497(6) 0.3376(3) 0.6069(4) 0.0330(15) Uani 1 1 d . . . . .
H25 H 0.784779 0.329524 0.669680 0.040 Uiso 1 1 calc R U . . .
C15 C -0.0431(6) 0.2570(3) 0.3679(4) 0.0339(15) Uani 1 1 d . U . . .
H15 H -0.092458 0.290673 0.369568 0.041 Uiso 1 1 calc R U . . .
C27 C 0.9322(6) 0.4024(3) 0.5412(5) 0.0415(18) Uani 1 1 d . . . . .
H27A H 0.988499 0.385641 0.494325 0.062 Uiso 1 1 calc R U . . .
H27B H 0.971837 0.399032 0.606277 0.062 Uiso 1 1 calc R U . . .
H27C H 0.918270 0.442431 0.525748 0.062 Uiso 1 1 calc R U . . .
N7 N 0.6701(7) 0.5026(3) 0.0777(5) 0.0619(19) Uani 1 1 d . . . . .
C34 C 0.5918(8) 0.4689(3) 0.0891(5) 0.0435(18) Uani 1 1 d . . . . .
C28 C 0.5208(7) 0.2499(3) 0.1534(5) 0.0424(18) Uani 1 1 d . . . . .
H28A H 0.505809 0.224067 0.207061 0.064 Uiso 1 1 calc R U . . .
H28B H 0.552399 0.228371 0.098817 0.064 Uiso 1 1 calc R U . . .
H28C H 0.440606 0.268708 0.133531 0.064 Uiso 1 1 calc R U . . .
C9 C 0.3849(7) 0.0532(3) 0.3913(5) 0.0422(17) Uani 1 1 d . . . . .
H9 H 0.343057 0.017622 0.388594 0.051 Uiso 1 1 calc R U . . .
C21 C 0.6313(7) 0.5079(3) 0.3388(4) 0.0375(16) Uani 1 1 d . . . . .
C19 C 0.4258(7) 0.4831(3) 0.3547(5) 0.0388(17) Uani 1 1 d . . . . .
C13 C -0.0387(7) 0.1532(3) 0.3614(5) 0.0403(17) Uani 1 1 d . U . . .
H13 H -0.082505 0.118122 0.356756 0.048 Uiso 1 1 calc R U . . .
B1 B 0.7316(7) 0.4050(3) 0.3581(5) 0.0276(16) Uani 1 1 d . . . . .
C7 C 0.5818(7) 0.1079(3) 0.4047(5) 0.0430(18) Uani 1 1 d . . . . .
H7 H 0.672273 0.108413 0.412302 0.052 Uiso 1 1 calc R U . . .
C10 C 0.3108(6) 0.1046(3) 0.3832(5) 0.0336(15) Uani 1 1 d . . . . .
C8 C 0.5156(7) 0.0556(3) 0.4027(5) 0.0449(18) Uani 1 1 d . . . . .
H8 H 0.562671 0.021382 0.409507 0.054 Uiso 1 1 calc R U . . .
C11 C 0.1765(7) 0.1039(3) 0.3729(5) 0.0377(16) Uani 1 1 d . . . . .
H11 H 0.134423 0.068367 0.369277 0.045 Uiso 1 1 calc R U . . .
C14 C -0.1070(6) 0.2019(4) 0.3620(5) 0.0454(19) Uani 1 1 d . U . . .
H14 H -0.197630 0.200320 0.358572 0.055 Uiso 1 1 calc R U . . .
C33 C 0.4905(8) 0.4272(3) 0.1022(5) 0.052(2) Uani 1 1 d . . . . .
H33A H 0.414643 0.437846 0.062528 0.079 Uiso 1 1 calc R U . . .
H33B H 0.469013 0.426199 0.170320 0.079 Uiso 1 1 calc R U . . .
H33C H 0.520002 0.389796 0.082540 0.079 Uiso 1 1 calc R U . . .
C18 C 0.2808(7) 0.4831(3) 0.3640(6) 0.059(2) Uani 1 1 d . . . . .
H18A H 0.243651 0.450645 0.328997 0.089 Uiso 1 1 calc R U . . .
H18B H 0.244976 0.518187 0.336591 0.089 Uiso 1 1 calc R U . . .
H18C H 0.260882 0.480549 0.432309 0.089 Uiso 1 1 calc R U . . .
C32 C 0.9141(6) 0.3836(3) 0.1800(5) 0.0421(18) Uani 1 1 d . . . . .
H32A H 0.896821 0.424338 0.179451 0.063 Uiso 1 1 calc R U . . .
H32B H 0.948682 0.372433 0.118188 0.063 Uiso 1 1 calc R U . . .
H32C H 0.976227 0.374688 0.232571 0.063 Uiso 1 1 calc R U . . .
C20 C 0.5059(7) 0.5289(3) 0.3427(5) 0.0435(18) Uani 1 1 d . . . . .
H20 H 0.480785 0.567408 0.337904 0.052 Uiso 1 1 calc R U . . .
C12 C 0.1012(6) 0.1536(3) 0.3678(4) 0.0309(15) Uani 1 1 d . U . . .
C22 C 0.7567(8) 0.5385(3) 0.3217(6) 0.051(2) Uani 1 1 d . . . . .
H22A H 0.814554 0.534257 0.378655 0.077 Uiso 1 1 calc R U . . .
H22B H 0.739738 0.578758 0.310137 0.077 Uiso 1 1 calc R U . . .
H22C H 0.796375 0.522140 0.265312 0.077 Uiso 1 1 calc R U . . .
H1 H 0.826(5) 0.426(2) 0.357(4) 0.023(15) 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 1.834(6) . ?
W1 C3 1.988(6) . ?
W1 C2 1.992(7) . ?
W1 N5 2.201(4) . ?
W1 N3 2.223(4) . ?
W1 N1 2.290(5) . ?
N3 C29 1.340(7) . ?
N3 N4 1.371(6) . ?
N5 C24 1.343(7) . ?
N5 N6 1.380(6) . ?
N4 C31 1.357(7) . ?
N4 B1 1.533(8) . ?
N6 C26 1.353(7) . ?
N6 B1 1.544(8) . ?
N1 C19 1.357(8) . ?
N1 N2 1.374(7) . ?
N2 C21 1.349(8) . ?
N2 B1 1.540(9) . ?
O1 C2 1.148(7) . ?
O2 C3 1.153(7) . ?
C1 C4 1.433(8) . ?
C24 C25 1.373(9) . ?
C24 C23 1.499(9) . ?
C4 C5 1.402(9) . ?
C4 C17 1.437(8) . ?
C29 C30 1.384(8) . ?
C29 C28 1.483(9) . ?
C26 C25 1.370(9) . ?
C26 C27 1.492(9) . ?
C16 C15 1.329(9) . ?
C16 C17 1.444(9) . ?
C16 H16 0.9300 . ?
C17 C12 1.439(9) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C5 C6 1.410(8) . ?
C5 C10 1.453(9) . ?
C30 C31 1.357(9) . ?
C30 H30 0.9300 . ?
C6 C7 1.348(9) . ?
C6 H6 0.9300 . ?
C31 C32 1.496(8) . ?
C25 H25 0.9300 . ?
C15 C14 1.435(10) . ?
C15 H15 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
N7 C34 1.136(9) . ?
C34 C33 1.436(11) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C9 C8 1.346(10) . ?
C9 C10 1.414(9) . ?
C9 H9 0.9300 . ?
C21 C20 1.380(10) . ?
C21 C22 1.496(10) . ?
C19 C20 1.356(10) . ?
C19 C18 1.499(10) . ?
C13 C14 1.329(10) . ?
C13 C12 1.435(9) . ?
C13 H13 0.9300 . ?
B1 H1 1.09(6) . ?
C7 C8 1.390(10) . ?
C7 H7 0.9300 . ?
C10 C11 1.380(9) . ?
C8 H8 0.9300 . ?
C11 C12 1.386(9) . ?
C11 H11 0.9300 . ?
C14 H14 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C20 H20 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 W1 C3 83.7(3) . . ?
C1 W1 C2 83.3(3) . . ?
C3 W1 C2 90.6(3) . . ?
C1 W1 N5 106.5(2) . . ?
C3 W1 N5 169.1(2) . . ?
C2 W1 N5 94.3(2) . . ?
C1 W1 N3 102.8(2) . . ?
C3 W1 N3 93.9(2) . . ?
C2 W1 N3 172.7(2) . . ?
N5 W1 N3 80.31(16) . . ?
C1 W1 N1 170.0(2) . . ?
C3 W1 N1 88.9(2) . . ?
C2 W1 N1 90.0(2) . . ?
N5 W1 N1 81.40(18) . . ?
N3 W1 N1 84.40(17) . . ?
C29 N3 N4 107.4(4) . . ?
C29 N3 W1 131.8(4) . . ?
N4 N3 W1 120.4(3) . . ?
C24 N5 N6 106.8(4) . . ?
C24 N5 W1 132.4(4) . . ?
N6 N5 W1 120.3(3) . . ?
C31 N4 N3 108.8(5) . . ?
C31 N4 B1 130.8(5) . . ?
N3 N4 B1 120.4(4) . . ?
C26 N6 N5 108.9(5) . . ?
C26 N6 B1 130.4(5) . . ?
N5 N6 B1 120.7(4) . . ?
C19 N1 N2 104.1(5) . . ?
C19 N1 W1 136.1(5) . . ?
N2 N1 W1 119.6(3) . . ?
C21 N2 N1 111.8(5) . . ?
C21 N2 B1 128.7(6) . . ?
N1 N2 B1 119.4(5) . . ?
C4 C1 W1 171.1(5) . . ?
N5 C24 C25 109.5(5) . . ?
N5 C24 C23 121.4(5) . . ?
C25 C24 C23 129.1(5) . . ?
C5 C4 C1 116.6(5) . . ?
C5 C4 C17 119.9(6) . . ?
C1 C4 C17 123.5(6) . . ?
O1 C2 W1 175.7(6) . . ?
N3 C29 C30 108.7(5) . . ?
N3 C29 C28 123.1(5) . . ?
C30 C29 C28 128.2(6) . . ?
O2 C3 W1 179.2(6) . . ?
N6 C26 C25 107.8(5) . . ?
N6 C26 C27 122.8(6) . . ?
C25 C26 C27 129.4(6) . . ?
C15 C16 C17 121.2(6) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C4 C17 C12 119.5(6) . . ?
C4 C17 C16 122.3(6) . . ?
C12 C17 C16 118.2(5) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C4 C5 C6 123.8(6) . . ?
C4 C5 C10 119.5(5) . . ?
C6 C5 C10 116.7(6) . . ?
C31 C30 C29 107.3(5) . . ?
C31 C30 H30 126.3 . . ?
C29 C30 H30 126.3 . . ?
C7 C6 C5 122.3(7) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
N4 C31 C30 107.8(5) . . ?
N4 C31 C32 122.3(6) . . ?
C30 C31 C32 129.9(6) . . ?
C26 C25 C24 107.1(5) . . ?
C26 C25 H25 126.5 . . ?
C24 C25 H25 126.5 . . ?
C16 C15 C14 120.3(6) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N7 C34 C33 178.5(8) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C8 C9 C10 120.4(7) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
N2 C21 C20 105.7(6) . . ?
N2 C21 C22 123.7(7) . . ?
C20 C21 C22 130.6(7) . . ?
C20 C19 N1 110.8(6) . . ?
C20 C19 C18 128.2(7) . . ?
N1 C19 C18 120.9(7) . . ?
C14 C13 C12 121.5(7) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
N4 B1 N2 109.1(5) . . ?
N4 B1 N6 109.5(5) . . ?
N2 B1 N6 108.6(5) . . ?
N4 B1 H1 111(3) . . ?
N2 B1 H1 110(3) . . ?
N6 B1 H1 109(3) . . ?
C6 C7 C8 120.2(7) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C11 C10 C9 122.0(6) . . ?
C11 C10 C5 119.0(6) . . ?
C9 C10 C5 118.9(6) . . ?
C9 C8 C7 121.5(7) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C11 C12 123.3(6) . . ?
C10 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C13 C14 C15 121.0(6) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C19 C20 C21 107.5(6) . . ?
C19 C20 H20 126.2 . . ?
C21 C20 H20 126.2 . . ?
C11 C12 C13 123.6(6) . . ?
C11 C12 C17 118.6(5) . . ?
C13 C12 C17 117.7(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C29 N3 N4 C31 0.2(6) . . . . ?
W1 N3 N4 C31 -173.5(4) . . . . ?
C29 N3 N4 B1 -179.0(5) . . . . ?
W1 N3 N4 B1 7.3(6) . . . . ?
C24 N5 N6 C26 0.1(6) . . . . ?
W1 N5 N6 C26 172.9(4) . . . . ?
C24 N5 N6 B1 -178.0(5) . . . . ?
W1 N5 N6 B1 -5.2(7) . . . . ?
C19 N1 N2 C21 -0.9(6) . . . . ?
W1 N1 N2 C21 175.3(4) . . . . ?
C19 N1 N2 B1 177.1(5) . . . . ?
W1 N1 N2 B1 -6.8(6) . . . . ?
N6 N5 C24 C25 0.1(7) . . . . ?
W1 N5 C24 C25 -171.4(4) . . . . ?
N6 N5 C24 C23 -179.0(5) . . . . ?
W1 N5 C24 C23 9.5(9) . . . . ?
N4 N3 C29 C30 0.0(6) . . . . ?
W1 N3 C29 C30 172.7(4) . . . . ?
N4 N3 C29 C28 -179.5(6) . . . . ?
W1 N3 C29 C28 -6.8(9) . . . . ?
N5 N6 C26 C25 -0.3(7) . . . . ?
B1 N6 C26 C25 177.6(6) . . . . ?
N5 N6 C26 C27 178.5(5) . . . . ?
B1 N6 C26 C27 -3.6(10) . . . . ?
C5 C4 C17 C12 -4.3(8) . . . . ?
C1 C4 C17 C12 174.8(5) . . . . ?
C5 C4 C17 C16 176.4(5) . . . . ?
C1 C4 C17 C16 -4.5(9) . . . . ?
C15 C16 C17 C4 -178.9(6) . . . . ?
C15 C16 C17 C12 1.7(8) . . . . ?
C1 C4 C5 C6 4.8(8) . . . . ?
C17 C4 C5 C6 -176.1(5) . . . . ?
C1 C4 C5 C10 -177.1(5) . . . . ?
C17 C4 C5 C10 2.0(8) . . . . ?
N3 C29 C30 C31 -0.2(7) . . . . ?
C28 C29 C30 C31 179.2(7) . . . . ?
C4 C5 C6 C7 178.1(6) . . . . ?
C10 C5 C6 C7 0.0(9) . . . . ?
N3 N4 C31 C30 -0.3(6) . . . . ?
B1 N4 C31 C30 178.7(6) . . . . ?
N3 N4 C31 C32 179.5(5) . . . . ?
B1 N4 C31 C32 -1.4(10) . . . . ?
C29 C30 C31 N4 0.3(7) . . . . ?
C29 C30 C31 C32 -179.5(6) . . . . ?
N6 C26 C25 C24 0.3(7) . . . . ?
C27 C26 C25 C24 -178.4(6) . . . . ?
N5 C24 C25 C26 -0.3(7) . . . . ?
C23 C24 C25 C26 178.8(6) . . . . ?
C17 C16 C15 C14 -2.5(9) . . . . ?
N1 N2 C21 C20 1.3(7) . . . . ?
B1 N2 C21 C20 -176.4(6) . . . . ?
N1 N2 C21 C22 -176.8(6) . . . . ?
B1 N2 C21 C22 5.5(10) . . . . ?
N2 N1 C19 C20 0.1(7) . . . . ?
W1 N1 C19 C20 -175.1(5) . . . . ?
N2 N1 C19 C18 -178.8(6) . . . . ?
W1 N1 C19 C18 6.1(10) . . . . ?
C31 N4 B1 N2 115.4(6) . . . . ?
N3 N4 B1 N2 -65.6(7) . . . . ?
C31 N4 B1 N6 -125.9(6) . . . . ?
N3 N4 B1 N6 53.1(7) . . . . ?
C21 N2 B1 N4 -118.3(6) . . . . ?
N1 N2 B1 N4 64.1(7) . . . . ?
C21 N2 B1 N6 122.4(6) . . . . ?
N1 N2 B1 N6 -55.2(7) . . . . ?
C26 N6 B1 N4 127.6(6) . . . . ?
N5 N6 B1 N4 -54.8(7) . . . . ?
C26 N6 B1 N2 -113.4(6) . . . . ?
N5 N6 B1 N2 64.2(7) . . . . ?
C5 C6 C7 C8 0.4(11) . . . . ?
C8 C9 C10 C11 -179.0(7) . . . . ?
C8 C9 C10 C5 1.9(10) . . . . ?
C4 C5 C10 C11 1.5(8) . . . . ?
C6 C5 C10 C11 179.7(6) . . . . ?
C4 C5 C10 C9 -179.4(6) . . . . ?
C6 C5 C10 C9 -1.2(8) . . . . ?
C10 C9 C8 C7 -1.6(11) . . . . ?
C6 C7 C8 C9 0.4(11) . . . . ?
C9 C10 C11 C12 178.1(6) . . . . ?
C5 C10 C11 C12 -2.9(10) . . . . ?
C12 C13 C14 C15 0.8(10) . . . . ?
C16 C15 C14 C13 1.3(10) . . . . ?
N1 C19 C20 C21 0.7(8) . . . . ?
C18 C19 C20 C21 179.4(7) . . . . ?
N2 C21 C20 C19 -1.2(7) . . . . ?
C22 C21 C20 C19 176.7(7) . . . . ?
C10 C11 C12 C13 -177.2(6) . . . . ?
C10 C11 C12 C17 0.6(10) . . . . ?
C14 C13 C12 C11 176.3(7) . . . . ?
C14 C13 C12 C17 -1.5(10) . . . . ?
C4 C17 C12 C11 3.0(8) . . . . ?
C16 C17 C12 C11 -177.6(6) . . . . ?
C4 C17 C12 C13 -179.1(5) . . . . ?
C16 C17 C12 C13 0.3(8) . . . . ?

_refine_diff_density_max         3.419
_refine_diff_density_min         -1.895
_refine_diff_density_rms         0.120

####################################################################### 
# 
# 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 1963673'
loop_
_audit_author_name
_audit_author_address
'Benjamin J. Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-11-05 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H31 B N6 O2 W, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C32.50 H32 B Cl N6 O2 W'
_chemical_formula_weight         768.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   37.5930(3)
_cell_length_b                   10.45550(10)
_cell_length_c                   32.1962(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.4830(10)
_cell_angle_gamma                90
_cell_volume                     12573.9(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    21573
_cell_measurement_theta_min      4.3890
_cell_measurement_theta_max      70.9000

_exptl_crystal_description       needle
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_F_000             6096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.471
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.061
_exptl_absorpt_coefficient_mu    7.911
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59638
_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            32434
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.836
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_full        66.598
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11119
_reflns_number_gt                10531
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.0334P)²+38.5669P] 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         11119
_refine_ls_number_parameters     804
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0732
_refine_ls_wR_factor_gt          0.0718
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.28818(2) 0.82058(2) 0.61761(2) 0.01986(5) Uani 1 1 d . . . . .
W2 W 0.42484(2) 0.20452(2) 0.38710(2) 0.02661(5) Uani 1 1 d . . . . .
Cl1 Cl 0.39340(4) 0.69665(14) 0.33830(5) 0.0683(4) Uani 1 1 d . . . . .
Cl2 Cl 0.39218(6) 0.87977(15) 0.26955(6) 0.0909(6) Uani 1 1 d . . . . .
N5 N 0.24925(7) 0.7919(3) 0.66316(8) 0.0201(5) Uani 1 1 d . . . . .
N6 N 0.24768(7) 0.8763(2) 0.69577(8) 0.0181(5) Uani 1 1 d . . . . .
N1 N 0.26861(7) 1.0268(3) 0.62294(8) 0.0202(5) Uani 1 1 d . . . . .
N2 N 0.26663(7) 1.0781(2) 0.66194(8) 0.0185(5) Uani 1 1 d . . . . .
N3 N 0.32457(8) 0.8733(3) 0.67461(9) 0.0232(6) Uani 1 1 d . . . . .
N4 N 0.31229(8) 0.9473(3) 0.70541(8) 0.0207(6) Uani 1 1 d . . . . .
N11 N 0.45874(8) 0.0302(3) 0.39149(11) 0.0307(7) Uani 1 1 d . . . . .
O2 O 0.23281(8) 0.7683(3) 0.53904(8) 0.0414(7) Uani 1 1 d . . . . .
N9 N 0.43349(8) 0.1894(3) 0.45582(11) 0.0303(7) Uani 1 1 d . . . . .
O1 O 0.34258(9) 0.8892(3) 0.55381(10) 0.0471(8) Uani 1 1 d . . . . .
N7 N 0.38108(8) 0.0572(3) 0.39609(10) 0.0269(6) Uani 1 1 d . . . . .
O4 O 0.40541(9) 0.2083(3) 0.28936(10) 0.0499(8) Uani 1 1 d . . . . .
N12 N 0.45280(8) -0.0662(3) 0.41865(11) 0.0331(7) Uani 1 1 d . . . . .
N8 N 0.38768(8) -0.0387(3) 0.42487(10) 0.0257(6) Uani 1 1 d . . . . .
N10 N 0.43303(8) 0.0728(3) 0.47558(10) 0.0305(7) Uani 1 1 d . . . . .
O3 O 0.37248(9) 0.4391(3) 0.38416(12) 0.0533(8) Uani 1 1 d . . . . .
C20 C 0.25466(9) 1.2340(3) 0.61639(10) 0.0236(7) Uani 1 1 d . . . . .
H20 H 0.248952 1.313713 0.604639 0.028 Uiso 1 1 calc R U . . .
C18 C 0.25890(11) 1.1027(4) 0.54939(10) 0.0301(8) Uani 1 1 d . . . . .
H18A H 0.278504 1.050251 0.542922 0.045 Uiso 1 1 calc R U . . .
H18B H 0.260081 1.184234 0.535919 0.045 Uiso 1 1 calc R U . . .
H18C H 0.236696 1.061496 0.539621 0.045 Uiso 1 1 calc R U . . .
C21 C 0.25856(9) 1.2026(3) 0.65823(10) 0.0211(6) Uani 1 1 d . . . . .
C30 C 0.20396(9) 0.7369(3) 0.69813(10) 0.0229(7) Uani 1 1 d . . . . .
H30 H 0.184240 0.693375 0.706053 0.028 Uiso 1 1 calc R U . . .
C31 C 0.21995(9) 0.8430(3) 0.71717(10) 0.0211(6) Uani 1 1 d . . . . .
C19 C 0.26109(9) 1.1213(3) 0.59545(10) 0.0222(7) Uani 1 1 d . . . . .
C4 C 0.31219(9) 0.5423(3) 0.58621(11) 0.0255(7) Uani 1 1 d . . . . .
C11 C 0.33407(10) 0.3164(3) 0.54614(14) 0.0320(8) Uani 1 1 d . . . . .
C53 C 0.33215(10) -0.0633(4) 0.39643(13) 0.0335(8) Uani 1 1 d . . . . .
H53 H 0.308921 -0.093779 0.390185 0.040 Uiso 1 1 calc R U . . .
C29 C 0.22280(9) 0.7072(3) 0.66488(10) 0.0223(7) Uani 1 1 d . . . . .
C26 C 0.33979(9) 0.9786(3) 0.73389(11) 0.0248(7) Uani 1 1 d . . . . .
C17 C 0.32761(9) 0.4371(3) 0.61119(12) 0.0279(7) Uani 1 1 d . . . . .
C2 C 0.32275(10) 0.8684(3) 0.57794(12) 0.0294(8) Uani 1 1 d . . . . .
C6 C 0.31832(10) 0.4193(4) 0.52252(12) 0.0324(8) Uani 1 1 d . . . . .
C12 C 0.33800(10) 0.3229(3) 0.59131(13) 0.0297(8) Uani 1 1 d . . . . .
C3 C 0.25250(10) 0.7912(3) 0.56786(12) 0.0296(8) Uani 1 1 d . . . . .
C25 C 0.37029(10) 0.9235(4) 0.72181(12) 0.0329(8) Uani 1 1 d . . . . .
H25 H 0.393318 0.928577 0.735695 0.039 Uiso 1 1 calc R U . . .
C54 C 0.35837(10) -0.1132(3) 0.42550(12) 0.0296(8) Uani 1 1 d . . . . .
C28 C 0.21605(11) 0.6009(3) 0.63380(11) 0.0289(8) Uani 1 1 d . . . . .
H28A H 0.206741 0.635635 0.607171 0.043 Uiso 1 1 calc R U . . .
H28B H 0.199004 0.542202 0.643160 0.043 Uiso 1 1 calc R U . . .
H28C H 0.238068 0.556749 0.631144 0.043 Uiso 1 1 calc R U . . .
C1 C 0.30221(9) 0.6590(4) 0.60541(11) 0.0265(7) Uani 1 1 d . . . . .
C24 C 0.35972(10) 0.8583(4) 0.68455(12) 0.0311(8) Uani 1 1 d . . . . .
C5 C 0.30767(10) 0.5308(4) 0.54284(12) 0.0317(8) Uani 1 1 d . . . . .
H5 H 0.297381 0.597983 0.526808 0.038 Uiso 1 1 calc R U . . .
C32 C 0.21044(10) 0.9127(3) 0.75463(11) 0.0275(7) Uani 1 1 d . . . . .
H32A H 0.231053 0.917610 0.775092 0.041 Uiso 1 1 calc R U . . .
H32B H 0.191564 0.868079 0.766245 0.041 Uiso 1 1 calc R U . . .
H32C H 0.202577 0.997571 0.746739 0.041 Uiso 1 1 calc R U . . .
C52 C 0.34712(10) 0.0402(4) 0.37855(12) 0.0299(8) Uani 1 1 d . . . . .
C37 C 0.48033(10) 0.4154(3) 0.35728(13) 0.0311(8) Uani 1 1 d . . . . .
C40 C 0.47693(13) 0.6652(4) 0.27462(15) 0.0459(10) Uani 1 1 d . . . . .
H40 H 0.453174 0.656521 0.263335 0.055 Uiso 1 1 calc R U . . .
C38 C 0.46814(11) 0.4924(4) 0.32432(13) 0.0351(8) Uani 1 1 d . . . . .
H38 H 0.444496 0.484513 0.312530 0.042 Uiso 1 1 calc R U . . .
C64 C 0.43712(11) 0.0901(4) 0.51742(14) 0.0393(9) Uani 1 1 d . . . . .
C49 C 0.52988(11) 0.3534(4) 0.41149(14) 0.0371(9) Uani 1 1 d . . . . .
H49 H 0.514673 0.294398 0.421988 0.044 Uiso 1 1 calc R U . . .
C39 C 0.49066(12) 0.5847(4) 0.30747(13) 0.0367(9) Uani 1 1 d . . . . .
C27 C 0.33620(11) 1.0645(4) 0.77054(11) 0.0313(8) Uani 1 1 d . . . . .
H27A H 0.332976 1.151191 0.761029 0.047 Uiso 1 1 calc R U . . .
H27B H 0.357452 1.058724 0.790001 0.047 Uiso 1 1 calc R U . . .
H27C H 0.315867 1.038518 0.784033 0.047 Uiso 1 1 calc R U . . .
C63 C 0.44100(12) 0.2196(4) 0.52496(14) 0.0421(10) Uani 1 1 d . . . . .
H63 H 0.444529 0.259427 0.550932 0.051 Uiso 1 1 calc R U . . .
C16 C 0.33196(10) 0.4454(4) 0.65468(13) 0.0334(8) Uani 1 1 d . . . . .
H16 H 0.325508 0.520016 0.667685 0.040 Uiso 1 1 calc R U . . .
C62 C 0.43860(11) 0.2783(4) 0.48638(13) 0.0363(9) Uani 1 1 d . . . . .
C57 C 0.48362(10) -0.0123(4) 0.36782(14) 0.0363(9) Uani 1 1 d . . . . .
C50 C 0.51723(10) 0.4278(3) 0.37677(13) 0.0318(8) Uani 1 1 d . . . . .
C22 C 0.25451(11) 1.2873(3) 0.69502(11) 0.0290(8) Uani 1 1 d . . . . .
H22A H 0.234070 1.260465 0.708166 0.043 Uiso 1 1 calc R U . . .
H22B H 0.251262 1.374161 0.685739 0.043 Uiso 1 1 calc R U . . .
H22C H 0.275621 1.281335 0.714710 0.043 Uiso 1 1 calc R U . . .
C46 C 0.57548(11) 0.5280(4) 0.38046(15) 0.0400(10) Uani 1 1 d . . . . .
H46 H 0.591056 0.586699 0.370472 0.048 Uiso 1 1 calc R U . . .
C7 C 0.31383(12) 0.4110(5) 0.47832(13) 0.0438(10) Uani 1 1 d . . . . .
H7 H 0.303221 0.478751 0.462802 0.053 Uiso 1 1 calc R U . . .
C45 C 0.54051(10) 0.5173(3) 0.36016(14) 0.0339(9) Uani 1 1 d . . . . .
C10 C 0.34536(12) 0.2093(4) 0.52397(16) 0.0417(10) Uani 1 1 d . . . . .
H10 H 0.356092 0.140514 0.538816 0.050 Uiso 1 1 calc R U . . .
B1 B 0.27312(10) 0.9922(3) 0.70107(11) 0.0187(7) Uani 1 1 d . . . . .
C34 C 0.45728(11) 0.3217(4) 0.37357(13) 0.0338(8) Uani 1 1 d . . . . .
C13 C 0.35144(11) 0.2209(4) 0.61715(15) 0.0404(10) Uani 1 1 d . . . . .
H13 H 0.358021 0.144987 0.605035 0.048 Uiso 1 1 calc R U . . .
C44 C 0.52691(11) 0.5962(4) 0.32450(13) 0.0353(9) Uani 1 1 d . . . . .
C48 C 0.56453(12) 0.3660(4) 0.43040(15) 0.0431(10) Uani 1 1 d . . . . .
H48 H 0.572655 0.316136 0.453456 0.052 Uiso 1 1 calc R U . . .
C35 C 0.41237(11) 0.2017(4) 0.32492(14) 0.0362(9) Uani 1 1 d . . . . .
C36 C 0.39101(11) 0.3525(4) 0.38617(13) 0.0362(9) Uani 1 1 d . . . . .
C59 C 0.47326(11) -0.1680(4) 0.41132(16) 0.0400(10) Uani 1 1 d . . . . .
C55 C 0.35750(11) -0.2273(4) 0.45301(14) 0.0389(9) Uani 1 1 d . . . . .
H55A H 0.372044 -0.293804 0.443199 0.058 Uiso 1 1 calc R U . . .
H55B H 0.333294 -0.256995 0.452476 0.058 Uiso 1 1 calc R U . . .
H55C H 0.366608 -0.204573 0.481101 0.058 Uiso 1 1 calc R U . . .
C23 C 0.38253(12) 0.7808(5) 0.65878(15) 0.0467(11) Uani 1 1 d . . . . .
H23A H 0.372777 0.696138 0.655073 0.070 Uiso 1 1 calc R U . . .
H23B H 0.406438 0.775853 0.672767 0.070 Uiso 1 1 calc R U . . .
H23C H 0.383011 0.820547 0.631976 0.070 Uiso 1 1 calc R U . . .
C51 C 0.33039(11) 0.1242(4) 0.34407(13) 0.0403(9) Uani 1 1 d . . . . .
H51A H 0.331156 0.211536 0.353284 0.060 Uiso 1 1 calc R U . . .
H51B H 0.305953 0.098884 0.336636 0.060 Uiso 1 1 calc R U . . .
H51C H 0.343347 0.115900 0.320160 0.060 Uiso 1 1 calc R U . . .
C9 C 0.34079(13) 0.2049(5) 0.48117(17) 0.0516(13) Uani 1 1 d . . . . .
H9 H 0.348499 0.133707 0.467371 0.062 Uiso 1 1 calc R U . . .
C41 C 0.49797(15) 0.7567(5) 0.25884(16) 0.0516(12) Uani 1 1 d . . . . .
H41 H 0.488293 0.811560 0.237803 0.062 Uiso 1 1 calc R U . . .
C61 C 0.44085(15) 0.4175(4) 0.47649(16) 0.0517(12) Uani 1 1 d . . . . .
H61A H 0.455097 0.428942 0.453833 0.078 Uiso 1 1 calc R U . . .
H61B H 0.451674 0.462464 0.500674 0.078 Uiso 1 1 calc R U . . .
H61C H 0.417218 0.450477 0.468605 0.078 Uiso 1 1 calc R U . . .
C56 C 0.49718(13) 0.0664(4) 0.33437(16) 0.0483(11) Uani 1 1 d . . . . .
H56A H 0.477972 0.083050 0.312777 0.072 Uiso 1 1 calc R U . . .
H56B H 0.515912 0.020811 0.322774 0.072 Uiso 1 1 calc R U . . .
H56C H 0.506376 0.145860 0.345999 0.072 Uiso 1 1 calc R U . . .
C47 C 0.58732(11) 0.4551(4) 0.41440(16) 0.0452(10) Uani 1 1 d . . . . .
H47 H 0.610677 0.464480 0.426991 0.054 Uiso 1 1 calc R U . . .
C60 C 0.47157(13) -0.2927(4) 0.43472(19) 0.0521(13) Uani 1 1 d . . . . .
H60A H 0.477425 -0.277749 0.464117 0.078 Uiso 1 1 calc R U . . .
H60B H 0.488367 -0.352072 0.425222 0.078 Uiso 1 1 calc R U . . .
H60C H 0.447839 -0.327457 0.429686 0.078 Uiso 1 1 calc R U . . .
C8 C 0.32465(13) 0.3068(5) 0.45812(15) 0.0482(11) Uani 1 1 d . . . . .
H8 H 0.321336 0.303009 0.429078 0.058 Uiso 1 1 calc R U . . .
C14 C 0.35496(12) 0.2320(4) 0.66012(16) 0.0458(11) Uani 1 1 d . . . . .
H14 H 0.363599 0.163227 0.676620 0.055 Uiso 1 1 calc R U . . .
C15 C 0.34587(12) 0.3430(4) 0.67865(14) 0.0426(10) Uani 1 1 d . . . . .
H15 H 0.349040 0.350042 0.707633 0.051 Uiso 1 1 calc R U . . .
B2 B 0.42513(11) -0.0502(4) 0.44997(15) 0.0296(9) Uani 1 1 d . . . . .
C58 C 0.49323(11) -0.1368(4) 0.37994(15) 0.0418(10) Uani 1 1 d . . . . .
H58 H 0.509945 -0.188377 0.368823 0.050 Uiso 1 1 calc R U . . .
C43 C 0.54801(13) 0.6882(4) 0.30664(16) 0.0457(11) Uani 1 1 d . . . . .
H43 H 0.572065 0.696155 0.316801 0.055 Uiso 1 1 calc R U . . .
C42 C 0.53399(14) 0.7664(5) 0.27468(16) 0.0502(12) Uani 1 1 d . . . . .
H42 H 0.548563 0.826225 0.263513 0.060 Uiso 1 1 calc R U . . .
C65 C 0.43746(16) -0.0179(5) 0.54786(16) 0.0572(13) Uani 1 1 d . . . . .
H65A H 0.416169 -0.068236 0.541673 0.086 Uiso 1 1 calc R U . . .
H65B H 0.438313 0.015694 0.575705 0.086 Uiso 1 1 calc R U . . .
H65C H 0.458115 -0.070442 0.545748 0.086 Uiso 1 1 calc R U . . .
C33 C 0.4054(2) 0.8467(7) 0.3210(2) 0.090(2) Uani 1 1 d . . . . .
H33A H 0.395348 0.911122 0.337968 0.108 Uiso 1 1 calc R U . . .
H33B H 0.431260 0.854361 0.325864 0.108 Uiso 1 1 calc R U . . .
H2 H 0.4264(10) -0.132(4) 0.4701(12) 0.022(9) Uiso 1 1 d . . . . .
H1 H 0.2680(10) 1.045(4) 0.7295(12) 0.022(9) 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 1.825(4) . ?
W1 C2 1.986(4) . ?
W1 C3 1.993(4) . ?
W1 N5 2.206(3) . ?
W1 N3 2.231(3) . ?
W1 N1 2.291(3) . ?
W2 C34 1.816(4) . ?
W2 C36 2.000(4) . ?
W2 C35 2.004(5) . ?
W2 N9 2.205(3) . ?
W2 N11 2.220(3) . ?
W2 N7 2.296(3) . ?
Cl1 C33 1.741(8) . ?
Cl2 C33 1.711(8) . ?
N5 C29 1.338(4) . ?
N5 N6 1.377(4) . ?
N6 C31 1.358(4) . ?
N6 B1 1.542(4) . ?
N1 C19 1.336(4) . ?
N1 N2 1.375(4) . ?
N2 C21 1.338(4) . ?
N2 B1 1.544(4) . ?
N3 C24 1.333(5) . ?
N3 N4 1.378(4) . ?
N4 C26 1.343(4) . ?
N4 B1 1.537(5) . ?
N11 C57 1.347(5) . ?
N11 N12 1.368(5) . ?
O2 C3 1.145(5) . ?
N9 C62 1.351(5) . ?
N9 N10 1.376(4) . ?
O1 C2 1.156(5) . ?
N7 C52 1.348(5) . ?
N7 N8 1.369(4) . ?
O4 C35 1.147(6) . ?
N12 C59 1.349(5) . ?
N12 B2 1.537(6) . ?
N8 C54 1.351(5) . ?
N8 B2 1.547(5) . ?
N10 C64 1.351(5) . ?
N10 B2 1.538(5) . ?
O3 C36 1.141(5) . ?
C20 C21 1.378(5) . ?
C20 C19 1.392(5) . ?
C20 H20 0.9300 . ?
C18 C19 1.489(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 C22 1.500(5) . ?
C30 C31 1.373(5) . ?
C30 C29 1.384(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.487(5) . ?
C4 C5 1.393(5) . ?
C4 C1 1.437(5) . ?
C4 C17 1.445(5) . ?
C11 C6 1.409(6) . ?
C11 C10 1.419(5) . ?
C11 C12 1.446(6) . ?
C53 C52 1.376(6) . ?
C53 C54 1.383(6) . ?
C53 H53 0.9300 . ?
C29 C28 1.498(5) . ?
C26 C25 1.378(5) . ?
C26 C27 1.501(5) . ?
C17 C16 1.394(6) . ?
C17 C12 1.429(5) . ?
C6 C5 1.416(5) . ?
C6 C7 1.417(6) . ?
C12 C13 1.411(6) . ?
C25 C24 1.398(5) . ?
C25 H25 0.9300 . ?
C54 C55 1.488(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C24 C23 1.498(6) . ?
C5 H5 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C52 C51 1.497(6) . ?
C37 C38 1.369(6) . ?
C37 C34 1.445(5) . ?
C37 C50 1.462(5) . ?
C40 C41 1.374(7) . ?
C40 C39 1.404(6) . ?
C40 H40 0.9300 . ?
C38 C39 1.430(6) . ?
C38 H38 0.9300 . ?
C64 C63 1.380(6) . ?
C64 C65 1.494(6) . ?
C49 C48 1.381(6) . ?
C49 C50 1.400(6) . ?
C49 H49 0.9300 . ?
C39 C44 1.415(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C63 C62 1.379(6) . ?
C63 H63 0.9300 . ?
C16 C15 1.387(6) . ?
C16 H16 0.9300 . ?
C62 C61 1.494(6) . ?
C57 C58 1.395(6) . ?
C57 C56 1.490(6) . ?
C50 C45 1.426(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C46 C47 1.365(7) . ?
C46 C45 1.405(6) . ?
C46 H46 0.9300 . ?
C7 C8 1.355(6) . ?
C7 H7 0.9300 . ?
C45 C44 1.458(6) . ?
C10 C9 1.370(7) . ?
C10 H10 0.9300 . ?
B1 H1 1.10(4) . ?
C13 C14 1.380(7) . ?
C13 H13 0.9300 . ?
C44 C43 1.410(6) . ?
C48 C47 1.402(6) . ?
C48 H48 0.9300 . ?
C59 C58 1.365(7) . ?
C59 C60 1.511(6) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C9 C8 1.397(7) . ?
C9 H9 0.9300 . ?
C41 C42 1.396(8) . ?
C41 H41 0.9300 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C47 H47 0.9300 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C8 H8 0.9300 . ?
C14 C15 1.367(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
B2 H2 1.07(4) . ?
C58 H58 0.9300 . ?
C43 C42 1.372(7) . ?
C43 H43 0.9300 . ?
C42 H42 0.9300 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 W1 C2 82.45(15) . . ?
C1 W1 C3 82.49(15) . . ?
C2 W1 C3 87.24(15) . . ?
C1 W1 N5 104.29(13) . . ?
C2 W1 N5 173.21(12) . . ?
C3 W1 N5 94.39(12) . . ?
C1 W1 N3 103.92(13) . . ?
C2 W1 N3 94.69(13) . . ?
C3 W1 N3 173.49(12) . . ?
N5 W1 N3 82.99(10) . . ?
C1 W1 N1 171.90(13) . . ?
C2 W1 N1 92.88(12) . . ?
C3 W1 N1 90.71(12) . . ?
N5 W1 N1 80.52(10) . . ?
N3 W1 N1 82.99(10) . . ?
C34 W2 C36 85.29(17) . . ?
C34 W2 C35 81.83(17) . . ?
C36 W2 C35 85.40(17) . . ?
C34 W2 N9 105.19(15) . . ?
C36 W2 N9 95.27(15) . . ?
C35 W2 N9 172.98(13) . . ?
C34 W2 N11 99.96(14) . . ?
C36 W2 N11 174.51(14) . . ?
C35 W2 N11 96.87(14) . . ?
N9 W2 N11 81.87(12) . . ?
C34 W2 N7 173.26(16) . . ?
C36 W2 N7 93.30(14) . . ?
C35 W2 N7 91.50(14) . . ?
N9 W2 N7 81.49(11) . . ?
N11 W2 N7 81.67(11) . . ?
C29 N5 N6 107.3(3) . . ?
C29 N5 W1 132.0(2) . . ?
N6 N5 W1 120.6(2) . . ?
C31 N6 N5 108.9(3) . . ?
C31 N6 B1 130.3(3) . . ?
N5 N6 B1 120.5(3) . . ?
C19 N1 N2 106.7(3) . . ?
C19 N1 W1 133.8(2) . . ?
N2 N1 W1 119.12(19) . . ?
C21 N2 N1 109.5(3) . . ?
C21 N2 B1 130.7(3) . . ?
N1 N2 B1 119.9(2) . . ?
C24 N3 N4 107.3(3) . . ?
C24 N3 W1 131.9(2) . . ?
N4 N3 W1 120.4(2) . . ?
C26 N4 N3 109.5(3) . . ?
C26 N4 B1 130.1(3) . . ?
N3 N4 B1 120.1(3) . . ?
C57 N11 N12 107.1(3) . . ?
C57 N11 W2 131.7(3) . . ?
N12 N11 W2 120.7(2) . . ?
C62 N9 N10 106.3(3) . . ?
C62 N9 W2 132.4(3) . . ?
N10 N9 W2 121.3(2) . . ?
C52 N7 N8 106.1(3) . . ?
C52 N7 W2 133.9(3) . . ?
N8 N7 W2 120.0(2) . . ?
C59 N12 N11 109.4(3) . . ?
C59 N12 B2 129.9(4) . . ?
N11 N12 B2 120.7(3) . . ?
C54 N8 N7 110.3(3) . . ?
C54 N8 B2 130.0(3) . . ?
N7 N8 B2 119.7(3) . . ?
C64 N10 N9 109.7(3) . . ?
C64 N10 B2 129.8(3) . . ?
N9 N10 B2 120.3(3) . . ?
C21 C20 C19 105.4(3) . . ?
C21 C20 H20 127.3 . . ?
C19 C20 H20 127.3 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C21 C20 108.5(3) . . ?
N2 C21 C22 123.1(3) . . ?
C20 C21 C22 128.4(3) . . ?
C31 C30 C29 106.9(3) . . ?
C31 C30 H30 126.6 . . ?
C29 C30 H30 126.6 . . ?
N6 C31 C30 107.6(3) . . ?
N6 C31 C32 123.7(3) . . ?
C30 C31 C32 128.7(3) . . ?
N1 C19 C20 109.9(3) . . ?
N1 C19 C18 123.2(3) . . ?
C20 C19 C18 126.9(3) . . ?
C5 C4 C1 119.8(3) . . ?
C5 C4 C17 119.2(3) . . ?
C1 C4 C17 121.0(3) . . ?
C6 C11 C10 117.5(4) . . ?
C6 C11 C12 119.7(3) . . ?
C10 C11 C12 122.7(4) . . ?
C52 C53 C54 106.6(3) . . ?
C52 C53 H53 126.7 . . ?
C54 C53 H53 126.7 . . ?
N5 C29 C30 109.3(3) . . ?
N5 C29 C28 122.3(3) . . ?
C30 C29 C28 128.4(3) . . ?
N4 C26 C25 107.9(3) . . ?
N4 C26 C27 123.5(3) . . ?
C25 C26 C27 128.6(3) . . ?
C16 C17 C12 119.7(4) . . ?
C16 C17 C4 120.4(3) . . ?
C12 C17 C4 119.9(3) . . ?
O1 C2 W1 176.0(3) . . ?
C11 C6 C5 120.2(4) . . ?
C11 C6 C7 119.4(4) . . ?
C5 C6 C7 120.4(4) . . ?
C13 C12 C17 117.7(4) . . ?
C13 C12 C11 123.1(4) . . ?
C17 C12 C11 119.2(3) . . ?
O2 C3 W1 176.4(3) . . ?
C26 C25 C24 106.3(3) . . ?
C26 C25 H25 126.8 . . ?
C24 C25 H25 126.8 . . ?
N8 C54 C53 107.0(3) . . ?
N8 C54 C55 122.9(3) . . ?
C53 C54 C55 130.1(3) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C4 C1 W1 167.0(3) . . ?
N3 C24 C25 109.1(3) . . ?
N3 C24 C23 123.0(4) . . ?
C25 C24 C23 127.9(4) . . ?
C4 C5 C6 121.7(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N7 C52 C53 109.9(3) . . ?
N7 C52 C51 122.2(3) . . ?
C53 C52 C51 127.9(4) . . ?
C38 C37 C34 121.2(4) . . ?
C38 C37 C50 119.9(3) . . ?
C34 C37 C50 118.9(4) . . ?
C41 C40 C39 121.2(5) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C37 C38 C39 122.0(4) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
N10 C64 C63 107.8(4) . . ?
N10 C64 C65 123.0(4) . . ?
C63 C64 C65 129.3(4) . . ?
C48 C49 C50 121.2(4) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C40 C39 C44 119.8(4) . . ?
C40 C39 C38 120.5(4) . . ?
C44 C39 C38 119.7(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C62 C63 C64 106.4(4) . . ?
C62 C63 H63 126.8 . . ?
C64 C63 H63 126.8 . . ?
C15 C16 C17 120.3(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
N9 C62 C63 109.8(4) . . ?
N9 C62 C61 121.4(4) . . ?
C63 C62 C61 128.7(4) . . ?
N11 C57 C58 108.9(4) . . ?
N11 C57 C56 122.9(4) . . ?
C58 C57 C56 128.2(4) . . ?
C49 C50 C45 119.8(4) . . ?
C49 C50 C37 120.9(3) . . ?
C45 C50 C37 119.3(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C47 C46 C45 122.1(4) . . ?
C47 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
C8 C7 C6 121.5(5) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C46 C45 C50 117.4(4) . . ?
C46 C45 C44 123.2(4) . . ?
C50 C45 C44 119.4(4) . . ?
C9 C10 C11 121.5(4) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
N4 B1 N6 110.2(3) . . ?
N4 B1 N2 108.3(3) . . ?
N6 B1 N2 109.2(3) . . ?
N4 B1 H1 109(2) . . ?
N6 B1 H1 109(2) . . ?
N2 B1 H1 111(2) . . ?
C37 C34 W2 172.2(3) . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C43 C44 C39 117.5(4) . . ?
C43 C44 C45 122.9(4) . . ?
C39 C44 C45 119.6(4) . . ?
C49 C48 C47 119.1(4) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
O4 C35 W2 175.7(4) . . ?
O3 C36 W2 176.8(4) . . ?
N12 C59 C58 108.2(4) . . ?
N12 C59 C60 122.5(4) . . ?
C58 C59 C60 129.3(4) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C40 C41 C42 119.4(5) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C57 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C46 C47 C48 120.5(4) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C7 C8 C9 119.6(4) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.7(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
N12 B2 N10 109.8(3) . . ?
N12 B2 N8 108.0(3) . . ?
N10 B2 N8 109.0(3) . . ?
N12 B2 H2 109(2) . . ?
N10 B2 H2 111(2) . . ?
N8 B2 H2 111(2) . . ?
C59 C58 C57 106.5(4) . . ?
C59 C58 H58 126.8 . . ?
C57 C58 H58 126.8 . . ?
C42 C43 C44 121.7(5) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
C43 C42 C41 120.3(4) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Cl2 C33 Cl1 115.7(4) . . ?
Cl2 C33 H33A 108.4 . . ?
Cl1 C33 H33A 108.4 . . ?
Cl2 C33 H33B 108.4 . . ?
Cl1 C33 H33B 108.4 . . ?
H33A C33 H33B 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C29 N5 N6 C31 -0.5(3) . . . . ?
W1 N5 N6 C31 175.4(2) . . . . ?
C29 N5 N6 B1 -175.9(3) . . . . ?
W1 N5 N6 B1 0.0(4) . . . . ?
C19 N1 N2 C21 -0.9(4) . . . . ?
W1 N1 N2 C21 173.1(2) . . . . ?
C19 N1 N2 B1 178.6(3) . . . . ?
W1 N1 N2 B1 -7.4(4) . . . . ?
C24 N3 N4 C26 0.6(4) . . . . ?
W1 N3 N4 C26 -172.9(2) . . . . ?
C24 N3 N4 B1 174.6(3) . . . . ?
W1 N3 N4 B1 1.1(4) . . . . ?
C57 N11 N12 C59 -1.2(4) . . . . ?
W2 N11 N12 C59 171.4(3) . . . . ?
C57 N11 N12 B2 -178.9(3) . . . . ?
W2 N11 N12 B2 -6.4(4) . . . . ?
C52 N7 N8 C54 -0.5(4) . . . . ?
W2 N7 N8 C54 179.2(2) . . . . ?
C52 N7 N8 B2 178.0(3) . . . . ?
W2 N7 N8 B2 -2.3(4) . . . . ?
C62 N9 N10 C64 1.1(4) . . . . ?
W2 N9 N10 C64 -176.8(3) . . . . ?
C62 N9 N10 B2 175.8(3) . . . . ?
W2 N9 N10 B2 -2.1(4) . . . . ?
N1 N2 C21 C20 0.8(4) . . . . ?
B1 N2 C21 C20 -178.7(3) . . . . ?
N1 N2 C21 C22 -179.8(3) . . . . ?
B1 N2 C21 C22 0.8(5) . . . . ?
C19 C20 C21 N2 -0.3(4) . . . . ?
C19 C20 C21 C22 -179.7(3) . . . . ?
N5 N6 C31 C30 0.2(3) . . . . ?
B1 N6 C31 C30 175.1(3) . . . . ?
N5 N6 C31 C32 179.6(3) . . . . ?
B1 N6 C31 C32 -5.6(5) . . . . ?
C29 C30 C31 N6 0.1(4) . . . . ?
C29 C30 C31 C32 -179.1(3) . . . . ?
N2 N1 C19 C20 0.7(4) . . . . ?
W1 N1 C19 C20 -172.1(2) . . . . ?
N2 N1 C19 C18 -177.2(3) . . . . ?
W1 N1 C19 C18 10.0(5) . . . . ?
C21 C20 C19 N1 -0.2(4) . . . . ?
C21 C20 C19 C18 177.6(3) . . . . ?
N6 N5 C29 C30 0.6(4) . . . . ?
W1 N5 C29 C30 -174.7(2) . . . . ?
N6 N5 C29 C28 179.4(3) . . . . ?
W1 N5 C29 C28 4.2(5) . . . . ?
C31 C30 C29 N5 -0.5(4) . . . . ?
C31 C30 C29 C28 -179.2(3) . . . . ?
N3 N4 C26 C25 -0.6(4) . . . . ?
B1 N4 C26 C25 -173.8(3) . . . . ?
N3 N4 C26 C27 176.7(3) . . . . ?
B1 N4 C26 C27 3.5(5) . . . . ?
C5 C4 C17 C16 -179.1(3) . . . . ?
C1 C4 C17 C16 2.2(5) . . . . ?
C5 C4 C17 C12 0.0(5) . . . . ?
C1 C4 C17 C12 -178.7(3) . . . . ?
C10 C11 C6 C5 -177.8(4) . . . . ?
C12 C11 C6 C5 2.5(5) . . . . ?
C10 C11 C6 C7 1.1(6) . . . . ?
C12 C11 C6 C7 -178.6(4) . . . . ?
C16 C17 C12 C13 1.9(5) . . . . ?
C4 C17 C12 C13 -177.2(3) . . . . ?
C16 C17 C12 C11 -178.7(3) . . . . ?
C4 C17 C12 C11 2.2(5) . . . . ?
C6 C11 C12 C13 176.0(4) . . . . ?
C10 C11 C12 C13 -3.7(6) . . . . ?
C6 C11 C12 C17 -3.5(5) . . . . ?
C10 C11 C12 C17 176.8(4) . . . . ?
N4 C26 C25 C24 0.4(4) . . . . ?
C27 C26 C25 C24 -176.7(4) . . . . ?
N7 N8 C54 C53 -0.3(4) . . . . ?
B2 N8 C54 C53 -178.6(4) . . . . ?
N7 N8 C54 C55 178.7(3) . . . . ?
B2 N8 C54 C55 0.4(6) . . . . ?
C52 C53 C54 N8 1.0(4) . . . . ?
C52 C53 C54 C55 -177.9(4) . . . . ?
C5 C4 C1 W1 -8.3(14) . . . . ?
C17 C4 C1 W1 170.4(11) . . . . ?
C2 W1 C1 C4 -45.6(12) . . . . ?
C3 W1 C1 C4 42.6(12) . . . . ?
N5 W1 C1 C4 135.3(12) . . . . ?
N3 W1 C1 C4 -138.6(12) . . . . ?
N4 N3 C24 C25 -0.3(4) . . . . ?
W1 N3 C24 C25 172.1(3) . . . . ?
N4 N3 C24 C23 178.7(4) . . . . ?
W1 N3 C24 C23 -8.8(6) . . . . ?
C26 C25 C24 N3 0.0(4) . . . . ?
C26 C25 C24 C23 -179.0(4) . . . . ?
C1 C4 C5 C6 177.7(3) . . . . ?
C17 C4 C5 C6 -1.0(5) . . . . ?
C11 C6 C5 C4 -0.2(6) . . . . ?
C7 C6 C5 C4 -179.1(4) . . . . ?
N8 N7 C52 C53 1.1(4) . . . . ?
W2 N7 C52 C53 -178.5(3) . . . . ?
N8 N7 C52 C51 -177.6(3) . . . . ?
W2 N7 C52 C51 2.8(6) . . . . ?
C54 C53 C52 N7 -1.3(4) . . . . ?
C54 C53 C52 C51 177.3(4) . . . . ?
C34 C37 C38 C39 -179.3(4) . . . . ?
C50 C37 C38 C39 1.1(6) . . . . ?
N9 N10 C64 C63 -1.2(5) . . . . ?
B2 N10 C64 C63 -175.2(4) . . . . ?
N9 N10 C64 C65 179.4(4) . . . . ?
B2 N10 C64 C65 5.4(7) . . . . ?
C41 C40 C39 C44 -0.8(7) . . . . ?
C41 C40 C39 C38 178.2(4) . . . . ?
C37 C38 C39 C40 -177.8(4) . . . . ?
C37 C38 C39 C44 1.3(6) . . . . ?
N10 C64 C63 C62 0.8(5) . . . . ?
C65 C64 C63 C62 -179.9(5) . . . . ?
C12 C17 C16 C15 -0.8(6) . . . . ?
C4 C17 C16 C15 178.3(4) . . . . ?
N10 N9 C62 C63 -0.6(5) . . . . ?
W2 N9 C62 C63 177.0(3) . . . . ?
N10 N9 C62 C61 179.5(4) . . . . ?
W2 N9 C62 C61 -2.8(6) . . . . ?
C64 C63 C62 N9 -0.1(5) . . . . ?
C64 C63 C62 C61 179.8(5) . . . . ?
N12 N11 C57 C58 0.5(4) . . . . ?
W2 N11 C57 C58 -170.9(3) . . . . ?
N12 N11 C57 C56 180.0(4) . . . . ?
W2 N11 C57 C56 8.6(6) . . . . ?
C48 C49 C50 C45 0.8(6) . . . . ?
C48 C49 C50 C37 -179.0(4) . . . . ?
C38 C37 C50 C49 177.6(4) . . . . ?
C34 C37 C50 C49 -2.0(6) . . . . ?
C38 C37 C50 C45 -2.2(6) . . . . ?
C34 C37 C50 C45 178.2(3) . . . . ?
C11 C6 C7 C8 -0.6(6) . . . . ?
C5 C6 C7 C8 178.3(4) . . . . ?
C47 C46 C45 C50 1.0(6) . . . . ?
C47 C46 C45 C44 178.5(4) . . . . ?
C49 C50 C45 C46 -1.2(6) . . . . ?
C37 C50 C45 C46 178.6(3) . . . . ?
C49 C50 C45 C44 -178.8(4) . . . . ?
C37 C50 C45 C44 1.0(5) . . . . ?
C6 C11 C10 C9 -0.8(6) . . . . ?
C12 C11 C10 C9 179.0(4) . . . . ?
C26 N4 B1 N6 -130.3(3) . . . . ?
N3 N4 B1 N6 57.1(4) . . . . ?
C26 N4 B1 N2 110.3(4) . . . . ?
N3 N4 B1 N2 -62.2(4) . . . . ?
C31 N6 B1 N4 127.4(3) . . . . ?
N5 N6 B1 N4 -58.3(4) . . . . ?
C31 N6 B1 N2 -113.8(3) . . . . ?
N5 N6 B1 N2 60.5(4) . . . . ?
C21 N2 B1 N4 -115.2(4) . . . . ?
N1 N2 B1 N4 65.5(3) . . . . ?
C21 N2 B1 N6 124.8(3) . . . . ?
N1 N2 B1 N6 -54.6(4) . . . . ?
C17 C12 C13 C14 -1.1(6) . . . . ?
C11 C12 C13 C14 179.5(4) . . . . ?
C40 C39 C44 C43 -1.2(6) . . . . ?
C38 C39 C44 C43 179.7(4) . . . . ?
C40 C39 C44 C45 176.6(4) . . . . ?
C38 C39 C44 C45 -2.5(6) . . . . ?
C46 C45 C44 C43 1.5(6) . . . . ?
C50 C45 C44 C43 179.0(4) . . . . ?
C46 C45 C44 C39 -176.1(4) . . . . ?
C50 C45 C44 C39 1.3(5) . . . . ?
C50 C49 C48 C47 0.0(7) . . . . ?
N11 N12 C59 C58 1.4(5) . . . . ?
B2 N12 C59 C58 178.9(4) . . . . ?
N11 N12 C59 C60 -176.9(4) . . . . ?
B2 N12 C59 C60 0.6(7) . . . . ?
C11 C10 C9 C8 -0.2(7) . . . . ?
C39 C40 C41 C42 2.5(7) . . . . ?
C45 C46 C47 C48 -0.3(7) . . . . ?
C49 C48 C47 C46 -0.2(7) . . . . ?
C6 C7 C8 C9 -0.4(7) . . . . ?
C10 C9 C8 C7 0.8(7) . . . . ?
C12 C13 C14 C15 -0.8(6) . . . . ?
C13 C14 C15 C16 1.9(7) . . . . ?
C17 C16 C15 C14 -1.1(6) . . . . ?
C59 N12 B2 N10 129.2(4) . . . . ?
N11 N12 B2 N10 -53.6(5) . . . . ?
C59 N12 B2 N8 -112.1(4) . . . . ?
N11 N12 B2 N8 65.1(4) . . . . ?
C64 N10 B2 N12 -127.8(4) . . . . ?
N9 N10 B2 N12 58.7(4) . . . . ?
C64 N10 B2 N8 114.1(4) . . . . ?
N9 N10 B2 N8 -59.4(4) . . . . ?
C54 N8 B2 N12 119.8(4) . . . . ?
N7 N8 B2 N12 -58.4(4) . . . . ?
C54 N8 B2 N10 -121.0(4) . . . . ?
N7 N8 B2 N10 60.8(4) . . . . ?
N12 C59 C58 C57 -1.1(5) . . . . ?
C60 C59 C58 C57 177.1(5) . . . . ?
N11 C57 C58 C59 0.4(5) . . . . ?
C56 C57 C58 C59 -179.1(4) . . . . ?
C39 C44 C43 C42 1.6(6) . . . . ?
C45 C44 C43 C42 -176.1(4) . . . . ?
C44 C43 C42 C41 0.0(7) . . . . ?
C40 C41 C42 C43 -2.1(7) . . . . ?

_refine_diff_density_max         0.971
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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 1963670'
loop_
_audit_author_name
_audit_author_address
'Benjamin J. Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-11-05 deposited with the CCDC.	2020-02-10 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         'C28 H29 B N6 O2 W'
_chemical_formula_sum            'C28 H29 B N6 O2 W'
_chemical_formula_weight         676.23

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

_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                   7.95010(10)
_cell_length_b                   17.9153(3)
_cell_length_c                   19.4550(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.4370(10)
_cell_angle_gamma                90
_cell_volume                     2725.10(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    5517
_cell_measurement_theta_min      4.6300
_cell_measurement_theta_max      70.6030

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.138
_exptl_absorpt_coefficient_mu    8.150
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83204
_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            8551
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.622
_diffrn_reflns_theta_max         70.934
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             5082
_reflns_number_gt                4716
_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)+(0.0408P)²+1.8316P] 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         5082
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0765
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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 0.41448(2) 0.73365(2) 0.38527(2) 0.02794(7) Uani 1 1 d . . . . .
N5 N 0.2252(4) 0.64227(17) 0.36458(15) 0.0288(6) Uani 1 1 d . . . . .
N1 N 0.5083(4) 0.68288(17) 0.29138(15) 0.0287(6) Uani 1 1 d . . . . .
N4 N 0.5695(3) 0.57245(17) 0.41210(15) 0.0275(6) Uani 1 1 d . . . . .
N3 N 0.5732(3) 0.64320(18) 0.43949(14) 0.0289(6) Uani 1 1 d . . . . .
N6 N 0.2701(4) 0.57303(17) 0.34300(15) 0.0299(6) Uani 1 1 d . . . . .
N2 N 0.5146(3) 0.60686(17) 0.28466(15) 0.0279(6) Uani 1 1 d . . . . .
O1 O 0.7032(5) 0.8563(2) 0.4018(2) 0.0680(10) Uani 1 1 d . . . . .
O2 O 0.1832(5) 0.8523(2) 0.2951(2) 0.0662(10) Uani 1 1 d . . . . .
C25 C 0.6882(5) 0.6423(2) 0.49973(18) 0.0358(8) Uani 1 1 d . . . . .
C16 C 0.6043(6) 0.6554(3) 0.1936(2) 0.0468(10) Uani 1 1 d . . . . .
H16 H 0.645913 0.660636 0.152166 0.056 Uiso 1 1 calc R U . . .
C15 C 0.5634(5) 0.7121(3) 0.2355(2) 0.0392(9) Uani 1 1 d . . . . .
C27 C 0.6793(5) 0.5280(2) 0.4552(2) 0.0357(8) Uani 1 1 d . . . . .
C21 C -0.0074(5) 0.5717(3) 0.3387(2) 0.0400(9) Uani 1 1 d . . . . .
H21 H -0.120823 0.556110 0.332258 0.048 Uiso 1 1 calc R U . . .
C19 C -0.0389(5) 0.7084(3) 0.3824(2) 0.0453(10) Uani 1 1 d . . . . .
H19A H 0.008314 0.722616 0.429490 0.068 Uiso 1 1 calc R U . . .
H19B H -0.157865 0.696533 0.379030 0.068 Uiso 1 1 calc R U . . .
H19C H -0.026995 0.748965 0.351358 0.068 Uiso 1 1 calc R U . . .
C20 C 0.0550(4) 0.6411(2) 0.36231(19) 0.0350(8) Uani 1 1 d . . . . .
C26 C 0.7555(5) 0.5715(3) 0.5104(2) 0.0410(9) Uani 1 1 d . . . . .
H26 H 0.837437 0.555926 0.548028 0.049 Uiso 1 1 calc R U . . .
C2 C 0.6023(5) 0.8098(2) 0.3952(2) 0.0428(9) Uani 1 1 d . . . . .
C22 C 0.1294(5) 0.5302(2) 0.32664(19) 0.0357(8) Uani 1 1 d . . . . .
C1 C 0.3444(5) 0.7883(3) 0.4540(2) 0.0413(9) Uani 1 1 d . . . . .
C3 C 0.2676(5) 0.8072(2) 0.3256(2) 0.0422(9) Uani 1 1 d . . . . .
C17 C 0.5719(5) 0.5901(3) 0.2249(2) 0.0396(9) Uani 1 1 d . . . . .
C4 C 0.2922(6) 0.8466(3) 0.4969(2) 0.0454(10) Uani 1 1 d . . . . .
C24 C 0.7253(6) 0.7105(3) 0.5434(2) 0.0505(11) Uani 1 1 d . . . . .
H24A H 0.786613 0.745684 0.520031 0.076 Uiso 1 1 calc R U . . .
H24B H 0.793376 0.697435 0.587700 0.076 Uiso 1 1 calc R U . . .
H24C H 0.619780 0.732499 0.550697 0.076 Uiso 1 1 calc R U . . .
C13 C 0.2223(5) 0.8282(3) 0.5572(2) 0.0454(10) Uani 1 1 d . . . . .
C14 C 0.5782(7) 0.7945(3) 0.2248(3) 0.0567(12) Uani 1 1 d . . . . .
H14A H 0.475208 0.818683 0.232239 0.085 Uiso 1 1 calc R U . . .
H14B H 0.595241 0.803982 0.178015 0.085 Uiso 1 1 calc R U . . .
H14C H 0.673664 0.813640 0.257446 0.085 Uiso 1 1 calc R U . . .
C12 C 0.2098(6) 0.7551(3) 0.5798(2) 0.0490(11) Uani 1 1 d . . . . .
H12 H 0.245516 0.715960 0.554488 0.059 Uiso 1 1 calc R U . . .
C28 C 0.7041(6) 0.4477(3) 0.4419(3) 0.0489(11) Uani 1 1 d . . . . .
H28A H 0.596134 0.422336 0.436611 0.073 Uiso 1 1 calc R U . . .
H28B H 0.781784 0.426555 0.480545 0.073 Uiso 1 1 calc R U . . .
H28C H 0.750492 0.442083 0.399931 0.073 Uiso 1 1 calc R U . . .
C23 C 0.1347(6) 0.4527(2) 0.2984(2) 0.0471(10) Uani 1 1 d . . . . .
H23A H 0.166342 0.454628 0.253091 0.071 Uiso 1 1 calc R U . . .
H23B H 0.023980 0.430072 0.294596 0.071 Uiso 1 1 calc R U . . .
H23C H 0.217342 0.423698 0.329405 0.071 Uiso 1 1 calc R U . . .
B1 B 0.4586(5) 0.5556(2) 0.3401(2) 0.0290(8) Uani 1 1 d . . . . .
C8 C 0.1655(6) 0.8873(3) 0.5974(2) 0.0551(12) Uani 1 1 d . . . . .
C11 C 0.1450(7) 0.7400(3) 0.6395(3) 0.0603(13) Uani 1 1 d . . . . .
H11 H 0.140957 0.690997 0.654819 0.072 Uiso 1 1 calc R U . . .
C10 C 0.0854(7) 0.7977(4) 0.6770(3) 0.0660(15) Uani 1 1 d . . . . .
H10 H 0.038205 0.786751 0.716242 0.079 Uiso 1 1 calc R U . . .
C5 C 0.3048(8) 0.9210(3) 0.4787(3) 0.0627(13) Uani 1 1 d . . . . .
H5 H 0.350282 0.932953 0.439262 0.075 Uiso 1 1 calc R U . . .
C6 C 0.2508(9) 0.9785(3) 0.5183(3) 0.0779(18) Uani 1 1 d . . . . .
H6 H 0.262762 1.028009 0.505665 0.093 Uiso 1 1 calc R U . . .
C7 C 0.1806(8) 0.9617(4) 0.5753(3) 0.0753(17) Uani 1 1 d . . . . .
H7 H 0.141611 1.000294 0.600380 0.090 Uiso 1 1 calc R U . . .
C9 C 0.0960(7) 0.8689(4) 0.6567(3) 0.0675(16) Uani 1 1 d . . . . .
H9 H 0.056716 0.906845 0.682383 0.081 Uiso 1 1 calc R U . . .
C18 C 0.5923(7) 0.5117(3) 0.2018(3) 0.0613(13) Uani 1 1 d . . . . .
H18A H 0.657556 0.483781 0.239517 0.092 Uiso 1 1 calc R U . . .
H18B H 0.650937 0.511770 0.162727 0.092 Uiso 1 1 calc R U . . .
H18C H 0.481699 0.489278 0.188124 0.092 Uiso 1 1 calc R U . . .
H1 H 0.472(5) 0.497(2) 0.326(2) 0.033(11) 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 1.823(4) . ?
W1 C3 1.989(4) . ?
W1 C2 2.006(4) . ?
W1 N3 2.202(3) . ?
W1 N5 2.211(3) . ?
W1 N1 2.283(3) . ?
N5 C20 1.347(4) . ?
N5 N6 1.377(4) . ?
N1 C15 1.350(5) . ?
N1 N2 1.370(4) . ?
N4 C27 1.354(5) . ?
N4 N3 1.373(4) . ?
N4 B1 1.544(5) . ?
N3 C25 1.349(4) . ?
N6 C22 1.346(5) . ?
N6 B1 1.542(5) . ?
N2 C17 1.357(5) . ?
N2 B1 1.542(5) . ?
O1 C2 1.148(5) . ?
O2 C3 1.145(5) . ?
C25 C26 1.379(6) . ?
C25 C24 1.487(6) . ?
C16 C17 1.365(6) . ?
C16 C15 1.377(6) . ?
C16 H16 0.9300 . ?
C15 C14 1.498(7) . ?
C27 C26 1.376(6) . ?
C27 C28 1.482(6) . ?
C21 C22 1.372(6) . ?
C21 C20 1.386(6) . ?
C21 H21 0.9300 . ?
C19 C20 1.506(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C26 H26 0.9300 . ?
C22 C23 1.497(6) . ?
C1 C4 1.445(6) . ?
C17 C18 1.492(6) . ?
C4 C5 1.387(7) . ?
C4 C13 1.425(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C13 C12 1.392(7) . ?
C13 C8 1.436(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C12 C11 1.378(7) . ?
C12 H12 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
B1 H1 1.10(4) . ?
C8 C9 1.406(7) . ?
C8 C7 1.413(9) . ?
C11 C10 1.398(8) . ?
C11 H11 0.9300 . ?
C10 C9 1.343(9) . ?
C10 H10 0.9300 . ?
C5 C6 1.399(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.364(9) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C9 H9 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 W1 C3 81.20(18) . . ?
C1 W1 C2 83.41(18) . . ?
C3 W1 C2 87.36(18) . . ?
C1 W1 N3 105.58(15) . . ?
C3 W1 N3 172.75(15) . . ?
C2 W1 N3 95.87(15) . . ?
C1 W1 N5 104.04(16) . . ?
C3 W1 N5 94.36(15) . . ?
C2 W1 N5 172.52(14) . . ?
N3 W1 N5 81.63(11) . . ?
C1 W1 N1 171.00(16) . . ?
C3 W1 N1 92.26(14) . . ?
C2 W1 N1 90.16(14) . . ?
N3 W1 N1 81.27(11) . . ?
N5 W1 N1 82.50(11) . . ?
C20 N5 N6 106.9(3) . . ?
C20 N5 W1 131.6(3) . . ?
N6 N5 W1 121.2(2) . . ?
C15 N1 N2 106.6(3) . . ?
C15 N1 W1 133.7(3) . . ?
N2 N1 W1 119.7(2) . . ?
C27 N4 N3 109.7(3) . . ?
C27 N4 B1 130.1(3) . . ?
N3 N4 B1 120.1(3) . . ?
C25 N3 N4 106.9(3) . . ?
C25 N3 W1 131.6(3) . . ?
N4 N3 W1 121.5(2) . . ?
C22 N6 N5 109.6(3) . . ?
C22 N6 B1 130.3(3) . . ?
N5 N6 B1 120.1(3) . . ?
C17 N2 N1 109.0(3) . . ?
C17 N2 B1 130.7(3) . . ?
N1 N2 B1 120.4(3) . . ?
N3 C25 C26 109.0(4) . . ?
N3 C25 C24 121.3(4) . . ?
C26 C25 C24 129.7(4) . . ?
C17 C16 C15 106.5(3) . . ?
C17 C16 H16 126.7 . . ?
C15 C16 H16 126.7 . . ?
N1 C15 C16 109.7(4) . . ?
N1 C15 C14 122.6(4) . . ?
C16 C15 C14 127.7(4) . . ?
N4 C27 C26 107.1(4) . . ?
N4 C27 C28 123.7(4) . . ?
C26 C27 C28 129.2(4) . . ?
C22 C21 C20 107.2(3) . . ?
C22 C21 H21 126.4 . . ?
C20 C21 H21 126.4 . . ?
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 . . ?
N5 C20 C21 108.8(4) . . ?
N5 C20 C19 121.4(4) . . ?
C21 C20 C19 129.8(3) . . ?
C27 C26 C25 107.4(3) . . ?
C27 C26 H26 126.3 . . ?
C25 C26 H26 126.3 . . ?
O1 C2 W1 176.1(4) . . ?
N6 C22 C21 107.5(4) . . ?
N6 C22 C23 122.5(4) . . ?
C21 C22 C23 129.9(4) . . ?
C4 C1 W1 165.9(4) . . ?
O2 C3 W1 175.5(4) . . ?
N2 C17 C16 108.2(4) . . ?
N2 C17 C18 122.6(4) . . ?
C16 C17 C18 129.2(4) . . ?
C5 C4 C13 119.3(4) . . ?
C5 C4 C1 120.4(4) . . ?
C13 C4 C1 120.3(4) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C12 C13 C4 122.6(4) . . ?
C12 C13 C8 118.3(4) . . ?
C4 C13 C8 119.1(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 . . ?
C11 C12 C13 120.6(5) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 B1 N6 108.1(3) . . ?
N2 B1 N4 109.1(3) . . ?
N6 B1 N4 109.0(3) . . ?
N2 B1 H1 110(2) . . ?
N6 B1 H1 110(2) . . ?
N4 B1 H1 110(2) . . ?
C9 C8 C7 122.5(5) . . ?
C9 C8 C13 118.9(5) . . ?
C7 C8 C13 118.6(5) . . ?
C12 C11 C10 120.6(6) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C9 C10 C11 120.2(5) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C4 C5 C6 121.5(5) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C7 C6 C5 119.9(6) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 121.6(5) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C10 C9 C8 121.3(5) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         1.397
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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 1963671'
loop_
_audit_author_name
_audit_author_address
'Benjamin J. Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-11-05 deposited with the CCDC.	2020-02-10 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         'C28 H29 B N6 O2 W'
_chemical_formula_sum            'C28 H29 B N6 O2 W'
_chemical_formula_weight         676.23

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

_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                   7.9431(4)
_cell_length_b                   17.7548(8)
_cell_length_c                   19.9617(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.821(4)
_cell_angle_gamma                90
_cell_volume                     2773.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    3809
_cell_measurement_theta_min      4.9790
_cell_measurement_theta_max      70.4360

_exptl_crystal_description       needle
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    8.007
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67996
_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            7988
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.496
_diffrn_reflns_theta_max         66.591
_diffrn_reflns_theta_full        66.591
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             4854
_reflns_number_gt                4239
_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)+(0.0615P)²+19.3663P] 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         4854
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1476
_refine_ls_wR_factor_gt          0.1409
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_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 0.54766(4) 0.28238(2) 0.62295(2) 0.03573(15) Uani 1 1 d . . . . .
N3 N 0.6606(8) 0.3733(4) 0.5681(3) 0.0331(14) Uani 1 1 d . . . . .
N4 N 0.6729(8) 0.4450(4) 0.5932(3) 0.0304(14) Uani 1 1 d . . . . .
N2 N 0.7246(8) 0.4134(4) 0.7177(3) 0.0336(14) Uani 1 1 d . . . . .
N1 N 0.7157(8) 0.3365(4) 0.7133(4) 0.0354(15) Uani 1 1 d . . . . .
N6 N 0.4311(8) 0.4459(4) 0.6584(4) 0.0330(14) Uani 1 1 d . . . . .
N5 N 0.3695(8) 0.3755(4) 0.6412(4) 0.0376(16) Uani 1 1 d . . . . .
C27 C 0.7387(10) 0.4899(5) 0.5493(5) 0.0376(19) Uani 1 1 d . . . . .
O1 O 0.3889(11) 0.1682(5) 0.7136(6) 0.100(4) Uani 1 1 d . . . . .
C16 C 0.1554(11) 0.4466(6) 0.6598(5) 0.046(2) Uani 1 1 d . . . . .
H16 H 0.046271 0.462291 0.664398 0.055 Uiso 1 1 calc R U . . .
O2 O 0.8076(12) 0.1537(5) 0.6039(6) 0.097(4) Uani 1 1 d . . . . .
C25 C 0.7188(10) 0.3729(6) 0.5096(4) 0.041(2) Uani 1 1 d . . . . .
C26 C 0.7691(11) 0.4456(6) 0.4961(5) 0.045(2) Uani 1 1 d . . . . .
H26 H 0.814514 0.461152 0.458392 0.054 Uiso 1 1 calc R U . . .
B1 B 0.6230(11) 0.4638(5) 0.6620(5) 0.0332(19) Uani 1 1 d . . . . .
C20 C 0.8139(11) 0.3092(6) 0.7698(5) 0.044(2) Uani 1 1 d . . . . .
C17 C 0.3025(11) 0.4904(5) 0.6700(4) 0.041(2) Uani 1 1 d . . . . .
C22 C 0.8273(11) 0.4338(6) 0.7757(5) 0.043(2) Uani 1 1 d . . . . .
C21 C 0.8851(12) 0.3681(6) 0.8094(5) 0.051(2) Uani 1 1 d . . . . .
H21 H 0.958186 0.364468 0.850992 0.061 Uiso 1 1 calc R U . . .
C15 C 0.2011(10) 0.3759(6) 0.6416(5) 0.043(2) Uani 1 1 d . . . . .
C28 C 0.7655(13) 0.5720(5) 0.5580(6) 0.051(2) Uani 1 1 d . . . . .
H28A H 0.658740 0.595937 0.561023 0.077 Uiso 1 1 calc R U . . .
H28B H 0.809808 0.591855 0.519837 0.077 Uiso 1 1 calc R U . . .
H28C H 0.845482 0.581373 0.598972 0.077 Uiso 1 1 calc R U . . .
C14 C 0.0916(10) 0.3076(7) 0.6269(6) 0.055(3) Uani 1 1 d . . . . .
H14A H 0.106252 0.286783 0.583875 0.083 Uiso 1 1 calc R U . . .
H14B H -0.025981 0.321157 0.625346 0.083 Uiso 1 1 calc R U . . .
H14C H 0.124105 0.270833 0.662011 0.083 Uiso 1 1 calc R U . . .
C3 C 0.7137(16) 0.2039(6) 0.6114(7) 0.065(3) Uani 1 1 d . . . . .
C24 C 0.7248(15) 0.3017(6) 0.4695(5) 0.058(3) Uani 1 1 d . . . . .
H24A H 0.803445 0.267036 0.495141 0.087 Uiso 1 1 calc R U . . .
H24B H 0.761891 0.313086 0.427324 0.087 Uiso 1 1 calc R U . . .
H24C H 0.613067 0.279521 0.460482 0.087 Uiso 1 1 calc R U . . .
C2 C 0.4502(13) 0.2101(6) 0.6825(7) 0.061(3) Uani 1 1 d . . . . .
C19 C 0.8359(16) 0.2277(6) 0.7839(6) 0.066(3) Uani 1 1 d . . . . .
H19A H 0.730609 0.206991 0.793136 0.100 Uiso 1 1 calc R U . . .
H19B H 0.924163 0.220352 0.822617 0.100 Uiso 1 1 calc R U . . .
H19C H 0.867174 0.202956 0.745068 0.100 Uiso 1 1 calc R U . . .
C18 C 0.3291(14) 0.5709(6) 0.6899(6) 0.060(3) Uani 1 1 d . . . . .
H18A H 0.393460 0.573990 0.735087 0.089 Uiso 1 1 calc R U . . .
H18B H 0.220274 0.594945 0.688558 0.089 Uiso 1 1 calc R U . . .
H18C H 0.390585 0.595755 0.658790 0.089 Uiso 1 1 calc R U . . .
C1 C 0.4127(13) 0.2324(7) 0.5546(7) 0.063(3) Uani 1 1 d . . . . .
C23 C 0.8656(15) 0.5123(7) 0.7967(6) 0.065(3) Uani 1 1 d . . . . .
H23A H 0.908236 0.538685 0.761021 0.098 Uiso 1 1 calc R U . . .
H23B H 0.950170 0.513110 0.837214 0.098 Uiso 1 1 calc R U . . .
H23C H 0.763285 0.536434 0.805345 0.098 Uiso 1 1 calc R U . . .
C13 C 0.1918(15) 0.2039(7) 0.4590(6) 0.064(3) Uani 1 1 d . . . . .
H13 H 0.181791 0.255477 0.451223 0.076 Uiso 1 1 calc R U . . .
C4 C 0.3123(16) 0.1779(8) 0.5103(6) 0.069(3) Uani 1 1 d . . . . .
C12 C 0.0790(14) 0.1530(8) 0.4162(6) 0.065(3) Uani 1 1 d . . . . .
C11 C -0.0477(17) 0.1827(10) 0.3602(7) 0.084(4) Uani 1 1 d . . . . .
H11 H -0.056362 0.234128 0.351538 0.101 Uiso 1 1 calc R U . . .
C7 C 0.0927(17) 0.0757(8) 0.4276(7) 0.074(3) Uani 1 1 d . . . . .
C5 C 0.331(2) 0.0982(8) 0.5198(8) 0.086(4) Uani 1 1 d . . . . .
H5 H 0.416452 0.079890 0.553555 0.103 Uiso 1 1 calc R U . . .
C6 C 0.224(2) 0.0475(9) 0.4795(8) 0.099(5) Uani 1 1 d . . . . .
H6 H 0.237905 -0.004062 0.486343 0.119 Uiso 1 1 calc R U . . .
C8 C -0.0196(19) 0.0254(11) 0.3868(8) 0.095(5) Uani 1 1 d . . . . .
H8 H -0.010746 -0.026355 0.393819 0.114 Uiso 1 1 calc R U . . .
C10 C -0.148(2) 0.1351(12) 0.3229(8) 0.104(6) Uani 1 1 d . . . . .
H10 H -0.225606 0.153183 0.286263 0.125 Uiso 1 1 calc R U . . .
C9 C -0.142(2) 0.0547(13) 0.3366(8) 0.105(6) Uani 1 1 d . . . . .
H9 H -0.221070 0.022930 0.311271 0.126 Uiso 1 1 calc R U . . .
H1 H 0.642(10) 0.521(5) 0.682(4) 0.02(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 1.817(13) . ?
W1 C3 1.959(12) . ?
W1 C2 1.994(11) . ?
W1 N3 2.223(7) . ?
W1 N5 2.246(7) . ?
W1 N1 2.267(7) . ?
N3 C25 1.328(11) . ?
N3 N4 1.366(9) . ?
N4 C27 1.354(10) . ?
N4 B1 1.529(11) . ?
N2 C22 1.348(11) . ?
N2 N1 1.369(10) . ?
N2 B1 1.543(12) . ?
N1 C20 1.347(11) . ?
N6 C17 1.343(10) . ?
N6 N5 1.364(10) . ?
N6 B1 1.547(10) . ?
N5 C15 1.340(10) . ?
C27 C26 1.376(13) . ?
C27 C28 1.478(13) . ?
O1 C2 1.131(13) . ?
C16 C15 1.373(14) . ?
C16 C17 1.389(13) . ?
C16 H16 0.9300 . ?
O2 C3 1.187(14) . ?
C25 C26 1.391(14) . ?
C25 C24 1.500(14) . ?
C26 H26 0.9300 . ?
B1 H1 1.08(8) . ?
C20 C21 1.373(15) . ?
C20 C19 1.479(14) . ?
C17 C18 1.490(14) . ?
C22 C21 1.385(14) . ?
C22 C23 1.473(14) . ?
C21 H21 0.9300 . ?
C15 C14 1.492(14) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C1 C4 1.455(18) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C13 C4 1.358(17) . ?
C13 C12 1.445(17) . ?
C13 H13 0.9300 . ?
C4 C5 1.431(19) . ?
C12 C7 1.393(19) . ?
C12 C11 1.468(18) . ?
C11 C10 1.30(2) . ?
C11 H11 0.9300 . ?
C7 C8 1.418(18) . ?
C7 C6 1.43(2) . ?
C5 C6 1.40(2) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C9 1.37(2) . ?
C8 H8 0.9300 . ?
C10 C9 1.45(3) . ?
C10 H10 0.9300 . ?
C9 H9 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 C3 83.5(5) . . ?
C1 W1 C2 83.9(5) . . ?
C3 W1 C2 87.2(4) . . ?
C1 W1 N3 102.7(4) . . ?
C3 W1 N3 97.0(3) . . ?
C2 W1 N3 172.5(4) . . ?
C1 W1 N5 100.0(4) . . ?
C3 W1 N5 176.5(4) . . ?
C2 W1 N5 93.3(4) . . ?
N3 W1 N5 82.2(2) . . ?
C1 W1 N1 175.5(4) . . ?
C3 W1 N1 94.5(4) . . ?
C2 W1 N1 91.9(4) . . ?
N3 W1 N1 81.5(3) . . ?
N5 W1 N1 82.0(3) . . ?
C25 N3 N4 108.3(7) . . ?
C25 N3 W1 131.3(6) . . ?
N4 N3 W1 120.4(5) . . ?
C27 N4 N3 108.8(7) . . ?
C27 N4 B1 129.9(7) . . ?
N3 N4 B1 121.3(6) . . ?
C22 N2 N1 109.8(7) . . ?
C22 N2 B1 129.0(8) . . ?
N1 N2 B1 121.2(7) . . ?
C20 N1 N2 106.8(7) . . ?
C20 N1 W1 133.8(6) . . ?
N2 N1 W1 119.4(5) . . ?
C17 N6 N5 109.4(7) . . ?
C17 N6 B1 130.0(8) . . ?
N5 N6 B1 120.6(6) . . ?
C15 N5 N6 108.0(7) . . ?
C15 N5 W1 131.5(6) . . ?
N6 N5 W1 120.4(4) . . ?
N4 C27 C26 107.5(8) . . ?
N4 C27 C28 124.5(8) . . ?
C26 C27 C28 127.9(8) . . ?
C15 C16 C17 107.3(7) . . ?
C15 C16 H16 126.4 . . ?
C17 C16 H16 126.4 . . ?
N3 C25 C26 108.7(8) . . ?
N3 C25 C24 121.4(9) . . ?
C26 C25 C24 129.9(9) . . ?
C27 C26 C25 106.7(8) . . ?
C27 C26 H26 126.7 . . ?
C25 C26 H26 126.7 . . ?
N4 B1 N2 109.7(7) . . ?
N4 B1 N6 108.5(7) . . ?
N2 B1 N6 107.7(7) . . ?
N4 B1 H1 119(4) . . ?
N2 B1 H1 105(4) . . ?
N6 B1 H1 106(4) . . ?
N1 C20 C21 109.4(9) . . ?
N1 C20 C19 123.0(9) . . ?
C21 C20 C19 127.7(9) . . ?
N6 C17 C16 106.9(8) . . ?
N6 C17 C18 122.3(9) . . ?
C16 C17 C18 130.8(8) . . ?
N2 C22 C21 107.1(9) . . ?
N2 C22 C23 124.2(9) . . ?
C21 C22 C23 128.7(9) . . ?
C20 C21 C22 106.9(8) . . ?
C20 C21 H21 126.5 . . ?
C22 C21 H21 126.5 . . ?
N5 C15 C16 108.4(8) . . ?
N5 C15 C14 122.9(9) . . ?
C16 C15 C14 128.6(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
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 . . ?
O2 C3 W1 176.6(10) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C2 W1 176.6(12) . . ?
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 . . ?
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 . . ?
C4 C1 W1 166.9(11) . . ?
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 . . ?
C4 C13 C12 121.3(12) . . ?
C4 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C4 C5 118.7(13) . . ?
C13 C4 C1 118.3(13) . . ?
C5 C4 C1 122.9(12) . . ?
C7 C12 C13 119.7(12) . . ?
C7 C12 C11 120.2(12) . . ?
C13 C12 C11 120.1(13) . . ?
C10 C11 C12 118.4(17) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C12 C7 C8 120.2(14) . . ?
C12 C7 C6 119.4(12) . . ?
C8 C7 C6 120.4(15) . . ?
C6 C5 C4 121.4(14) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 119.3(14) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C9 C8 C7 118.5(18) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C11 C10 C9 122.1(18) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C8 C9 C10 120.6(16) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?

_refine_diff_density_max         2.132
_refine_diff_density_min         -1.471
_refine_diff_density_rms         0.149

####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1963675'
loop_
_audit_author_name
_audit_author_address
'Benjamin J. Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-11-05 deposited with the CCDC.	2020-02-10 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 -0.188 0.000 0.500 2005.3 202.7 ?
2 -0.034 0.500 0.000 2005.3 202.7 ?
3 0.083 0.000 0.115 21.1 0.0 ?
4 0.417 0.500 0.385 21.1 0.0 ?
5 0.583 0.500 0.615 21.1 0.0 ?
6 0.917 0.000 0.885 21.1 0.0 ?

_smtbx_masks_special_details     ?

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C88 H94 B4 N24 O8 W4, 3(C6 H12)'
_chemical_formula_sum            'C106 H130 B4 N24 O8 W4'
_chemical_formula_weight         2646.97

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 2/m'
_space_group_name_Hall           '-I 2y'

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

_cell_length_a                   23.8078(8)
_cell_length_b                   25.2600(6)
_cell_length_c                   25.4589(9)
_cell_angle_alpha                90
_cell_angle_beta                 114.840(4)
_cell_angle_gamma                90
_cell_volume                     13894.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    14993
_cell_measurement_theta_min      4.0950
_cell_measurement_theta_max      70.5760

_exptl_crystal_description       irregular
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             5256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.033
_exptl_absorpt_coefficient_mu    6.379
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53836
_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            36913
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.827
_diffrn_reflns_theta_max         70.745
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13503
_reflns_number_gt                10602
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.0697P)²+114.1818P] 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         13503
_refine_ls_number_parameters     687
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1497
_refine_ls_wR_factor_gt          0.1385
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
W2 W 0.16835(2) 0.34751(2) 0.59624(2) 0.04114(10) Uani 1 1 d . . . . .
W1 W 0.60211(2) 0.34496(2) 0.73757(2) 0.04550(10) Uani 1 1 d . . . . .
O3 O 0.0730(2) 0.4352(2) 0.5266(3) 0.0678(14) Uani 1 1 d . . . . .
N11 N 0.1712(2) 0.3098(2) 0.5193(2) 0.0478(12) Uani 1 1 d . . . . .
N9 N 0.2294(2) 0.27998(19) 0.6419(2) 0.0457(12) Uani 1 1 d . . . . .
N7 N 0.0911(2) 0.2866(2) 0.5774(2) 0.0472(12) Uani 1 1 d . . . . .
N3 N 0.5423(2) 0.2912(2) 0.7609(2) 0.0460(12) Uani 1 1 d . . . . .
N1 N 0.6715(2) 0.2763(2) 0.7785(2) 0.0507(13) Uani 1 1 d . . . . .
O4 O 0.1523(3) 0.3889(2) 0.7056(2) 0.0722(15) Uani 1 1 d . . . . .
N12 N 0.1641(2) 0.2558(2) 0.5115(2) 0.0507(13) Uani 1 1 d . . . . .
N5 N 0.5748(2) 0.2915(3) 0.6618(2) 0.0538(14) Uani 1 1 d . . . . .
C10 C 0.3530(3) 0.500000 0.6415(3) 0.0371(17) Uani 1 2 d S T P . .
N2 N 0.6503(3) 0.2254(2) 0.7695(2) 0.0536(14) Uani 1 1 d . . . . .
N6 N 0.5719(3) 0.2379(3) 0.6672(3) 0.0558(14) Uani 1 1 d . . . . .
C5 C 0.5490(4) 0.500000 0.7077(4) 0.046(2) Uani 1 2 d S T P . .
H5 H 0.592065 0.500000 0.723391 0.055 Uiso 1 2 calc R U P . .
N4 N 0.5388(3) 0.2378(2) 0.7486(2) 0.0523(13) Uani 1 1 d . . . . .
N10 N 0.2197(2) 0.2305(2) 0.6172(3) 0.0509(13) Uani 1 1 d . . . . .
N8 N 0.1040(2) 0.2344(2) 0.5703(2) 0.0501(13) Uani 1 1 d . . . . .
C11 C 0.4192(4) 0.500000 0.6619(3) 0.0387(17) Uani 1 2 d S T P . .
O2 O 0.6907(3) 0.4161(3) 0.7051(3) 0.0861(19) Uani 1 1 d . . . . .
O1 O 0.6539(3) 0.4126(2) 0.8514(3) 0.0826(17) Uani 1 1 d . . . . .
C13 C 0.2251(4) 0.500000 0.6081(4) 0.0435(19) Uani 1 2 d S T P . .
H13 H 0.182517 0.500001 0.596924 0.052 Uiso 1 2 calc R U P . .
C9 C 0.3208(3) 0.4509(2) 0.6326(2) 0.0405(12) Uani 1 1 d . . . . .
C16 C 0.1579(3) 0.3740(3) 0.6665(3) 0.0493(15) Uani 1 1 d . . . . .
C33 C 0.0359(3) 0.2864(3) 0.5800(3) 0.0488(15) Uani 1 1 d . . . . .
C7 C 0.4173(3) 0.4031(2) 0.6603(3) 0.0431(13) Uani 1 1 d . . . . .
H7 H 0.438040 0.370996 0.665776 0.052 Uiso 1 1 calc R U . . .
C12 C 0.2555(3) 0.4513(2) 0.6162(3) 0.0405(12) Uani 1 1 d . . . . .
C22 C 0.4922(3) 0.3534(3) 0.8036(3) 0.0496(15) Uani 1 1 d . . . . .
H22A H 0.477954 0.377390 0.771382 0.074 Uiso 1 1 calc R U . . .
H22B H 0.530529 0.366099 0.832968 0.074 Uiso 1 1 calc R U . . .
H22C H 0.461850 0.351068 0.819119 0.074 Uiso 1 1 calc R U . . .
C4 C 0.5175(3) 0.4518(3) 0.6962(3) 0.0443(14) Uani 1 1 d . . . . .
C6 C 0.4518(3) 0.4511(2) 0.6727(3) 0.0415(13) Uani 1 1 d . . . . .
C8 C 0.3546(3) 0.4034(3) 0.6407(3) 0.0444(13) Uani 1 1 d . . . . .
H8 H 0.333479 0.371352 0.632385 0.053 Uiso 1 1 calc R U . . .
C34 C 0.0148(3) 0.2345(3) 0.5760(3) 0.0572(17) Uani 1 1 d . . . . .
H34 H -0.021990 0.223324 0.576957 0.069 Uiso 1 1 calc R U . . .
C23 C 0.5018(3) 0.3005(3) 0.7841(3) 0.0487(15) Uani 1 1 d . . . . .
C43 C 0.2788(3) 0.2761(3) 0.6934(3) 0.0488(14) Uani 1 1 d . . . . .
C15 C 0.1059(3) 0.4023(3) 0.5503(3) 0.0525(16) Uani 1 1 d . . . . .
C42 C 0.3039(3) 0.3217(3) 0.7332(3) 0.0606(18) Uani 1 1 d . . . . .
H42A H 0.285003 0.322838 0.759940 0.091 Uiso 1 1 calc R U . . .
H42B H 0.294948 0.353934 0.711230 0.091 Uiso 1 1 calc R U . . .
H42C H 0.347835 0.317826 0.754229 0.091 Uiso 1 1 calc R U . . .
C1 C 0.5508(3) 0.4024(3) 0.7101(3) 0.0505(15) Uani 1 1 d . . . . .
C14 C 0.2221(3) 0.4028(3) 0.6088(3) 0.0485(15) Uani 1 1 d . . . . .
C44 C 0.3002(3) 0.2243(3) 0.7009(3) 0.0562(17) Uani 1 1 d . . . . .
H44 H 0.333869 0.210978 0.732618 0.067 Uiso 1 1 calc R U . . .
C38 C 0.1704(3) 0.3301(3) 0.4698(3) 0.0598(18) Uani 1 1 d . . . . .
C19 C 0.7478(4) 0.2213(3) 0.8278(3) 0.063(2) Uani 1 1 d . . . . .
H19 H 0.786894 0.208651 0.851715 0.076 Uiso 1 1 calc R U . . .
C35 C 0.0587(3) 0.2031(3) 0.5704(3) 0.0577(17) Uani 1 1 d . . . . .
C32 C 0.0056(3) 0.3356(3) 0.5864(3) 0.0605(18) Uani 1 1 d . . . . .
H32A H 0.032928 0.354041 0.620550 0.091 Uiso 1 1 calc R U . . .
H32B H -0.032023 0.326915 0.589636 0.091 Uiso 1 1 calc R U . . .
H32C H -0.003561 0.357697 0.553115 0.091 Uiso 1 1 calc R U . . .
C3 C 0.6601(3) 0.3877(3) 0.7165(3) 0.0596(18) Uani 1 1 d . . . . .
C45 C 0.2621(3) 0.1964(3) 0.6524(3) 0.0557(17) Uani 1 1 d . . . . .
C24 C 0.4720(3) 0.2535(3) 0.7858(3) 0.0560(17) Uani 1 1 d . . . . .
H24 H 0.441444 0.249264 0.799267 0.067 Uiso 1 1 calc R U . . .
C28 C 0.5649(3) 0.3004(4) 0.6065(3) 0.063(2) Uani 1 1 d . . . . .
C30 C 0.5607(3) 0.2141(3) 0.6159(3) 0.0618(19) Uani 1 1 d . . . . .
C18 C 0.7317(3) 0.2744(3) 0.8137(3) 0.0588(18) Uani 1 1 d . . . . .
C39 C 0.1631(4) 0.2898(4) 0.4315(4) 0.069(2) Uani 1 1 d . . . . .
H39 H 0.161242 0.293132 0.394454 0.082 Uiso 1 1 calc R U . . .
C40 C 0.1590(3) 0.2429(3) 0.4584(3) 0.0613(19) Uani 1 1 d . . . . .
C20 C 0.6961(4) 0.1917(3) 0.8002(3) 0.0608(19) Uani 1 1 d . . . . .
C17 C 0.7710(3) 0.3220(4) 0.8324(4) 0.072(2) Uani 1 1 d . . . . .
H17A H 0.772851 0.338800 0.799319 0.108 Uiso 1 1 calc R U . . .
H17B H 0.811945 0.312109 0.859282 0.108 Uiso 1 1 calc R U . . .
H17C H 0.753749 0.346243 0.850758 0.108 Uiso 1 1 calc R U . . .
C25 C 0.4965(3) 0.2145(3) 0.7637(3) 0.0568(17) Uani 1 1 d . . . . .
C2 C 0.6353(3) 0.3860(3) 0.8108(3) 0.0612(19) Uani 1 1 d . . . . .
C29 C 0.5568(3) 0.2531(4) 0.5775(3) 0.072(2) Uani 1 1 d . . . . .
H29 H 0.550029 0.248539 0.539088 0.086 Uiso 1 1 calc R U . . .
C46 C 0.2638(4) 0.1393(3) 0.6387(5) 0.078(3) Uani 1 1 d . . . . .
H46A H 0.224304 0.123532 0.630623 0.118 Uiso 1 1 calc R U . . .
H46B H 0.295278 0.121811 0.671195 0.118 Uiso 1 1 calc R U . . .
H46C H 0.272771 0.135819 0.605488 0.118 Uiso 1 1 calc R U . . .
C21 C 0.6868(4) 0.1330(3) 0.8020(4) 0.077(2) Uani 1 1 d . . . . .
H21A H 0.675249 0.118365 0.764043 0.115 Uiso 1 1 calc R U . . .
H21B H 0.654621 0.126280 0.814450 0.115 Uiso 1 1 calc R U . . .
H21C H 0.724593 0.116908 0.828550 0.115 Uiso 1 1 calc R U . . .
C26 C 0.4818(5) 0.1564(3) 0.7558(4) 0.075(2) Uani 1 1 d . . . . .
H26A H 0.476060 0.145786 0.717680 0.113 Uiso 1 1 calc R U . . .
H26B H 0.444663 0.149580 0.760732 0.113 Uiso 1 1 calc R U . . .
H26C H 0.515435 0.136647 0.784069 0.113 Uiso 1 1 calc R U . . .
C41 C 0.1513(4) 0.1873(4) 0.4362(4) 0.083(3) Uani 1 1 d . . . . .
H41A H 0.185559 0.166194 0.461499 0.124 Uiso 1 1 calc R U . . .
H41B H 0.150096 0.187147 0.398032 0.124 Uiso 1 1 calc R U . . .
H41C H 0.113444 0.172846 0.434849 0.124 Uiso 1 1 calc R U . . .
C27 C 0.5625(4) 0.3547(4) 0.5832(4) 0.086(3) Uani 1 1 d . . . . .
H27A H 0.536053 0.376521 0.593961 0.129 Uiso 1 1 calc R U . . .
H27B H 0.546606 0.353190 0.541754 0.129 Uiso 1 1 calc R U . . .
H27C H 0.603465 0.369514 0.598747 0.129 Uiso 1 1 calc R U . . .
C68 C 0.3934(4) 0.2649(3) 0.6066(4) 0.074(2) Uani 1 1 d . . . . .
H68A H 0.432175 0.270509 0.640266 0.089 Uiso 1 1 calc R U . . .
H68B H 0.360276 0.278119 0.615642 0.089 Uiso 1 1 calc R U . . .
C60 C 0.2871(8) 0.500000 0.4413(9) 0.117(6) Uani 1 2 d S T P . .
H60A H 0.253130 0.500000 0.403055 0.141 Uiso 1 2 calc R U P . .
H60B H 0.269856 0.500001 0.469735 0.141 Uiso 1 2 calc R U P . .
C64 C 0.3364(4) 0.2854(5) 0.5023(4) 0.085(3) Uani 1 1 d . . . . .
H64A H 0.301269 0.299970 0.507323 0.102 Uiso 1 1 calc R U . . .
H64B H 0.339236 0.303408 0.469885 0.102 Uiso 1 1 calc R U . . .
C36 C 0.0616(5) 0.1445(3) 0.5666(5) 0.085(3) Uani 1 1 d . . . . .
H36A H 0.098217 0.131637 0.598216 0.127 Uiso 1 1 calc R U . . .
H36B H 0.062874 0.134879 0.530649 0.127 Uiso 1 1 calc R U . . .
H36C H 0.025731 0.129080 0.568641 0.127 Uiso 1 1 calc R U . . .
C69 C 0.3944(4) 0.2959(4) 0.5560(4) 0.075(2) Uani 1 1 d . . . . .
H69A H 0.397533 0.333385 0.564882 0.089 Uiso 1 1 calc R U . . .
H69B H 0.430216 0.285639 0.549557 0.089 Uiso 1 1 calc R U . . .
B1 B 0.5833(4) 0.2131(4) 0.7268(4) 0.0576(19) Uani 1 1 d . . . . .
C37 C 0.1776(5) 0.3872(4) 0.4625(4) 0.084(3) Uani 1 1 d . . . . .
H37A H 0.143094 0.405998 0.463622 0.126 Uiso 1 1 calc R U . . .
H37B H 0.179209 0.393242 0.425923 0.126 Uiso 1 1 calc R U . . .
H37C H 0.215244 0.399520 0.493162 0.126 Uiso 1 1 calc R U . . .
C31 C 0.5551(4) 0.1551(4) 0.6082(4) 0.084(3) Uani 1 1 d . . . . .
H31A H 0.588970 0.138334 0.639321 0.126 Uiso 1 1 calc R U . . .
H31B H 0.556026 0.145808 0.572019 0.126 Uiso 1 1 calc R U . . .
H31C H 0.516736 0.143579 0.608305 0.126 Uiso 1 1 calc R U . . .
B2 B 0.1624(4) 0.2204(3) 0.5601(4) 0.0532(18) Uani 1 1 d . . . . .
C67 C 0.3844(4) 0.2064(4) 0.5943(5) 0.088(3) Uani 1 1 d . . . . .
H67A H 0.381169 0.188406 0.626632 0.106 Uiso 1 1 calc R U . . .
H67B H 0.419665 0.191951 0.589487 0.106 Uiso 1 1 calc R U . . .
C65 C 0.3254(5) 0.2277(5) 0.4885(4) 0.095(3) Uani 1 1 d . . . . .
H65A H 0.357710 0.213956 0.478568 0.114 Uiso 1 1 calc R U . . .
H65B H 0.286097 0.223118 0.455286 0.114 Uiso 1 1 calc R U . . .
C66 C 0.3248(5) 0.1972(5) 0.5387(5) 0.095(3) Uani 1 1 d . . . . .
H66A H 0.320727 0.159733 0.529416 0.114 Uiso 1 1 calc R U . . .
H66B H 0.289245 0.207817 0.545467 0.114 Uiso 1 1 calc R U . . .
C57 C 0.4211(8) 0.500000 0.5117(8) 0.112(5) Uani 1 2 d S T P . .
H57A H 0.455508 0.500000 0.549694 0.134 Uiso 1 2 calc R U P . .
H57B H 0.437692 0.499999 0.482775 0.134 Uiso 1 2 calc R U P . .
C59 C 0.3264(6) 0.4515(5) 0.4489(6) 0.110(4) Uani 1 1 d . . . . .
H59A H 0.302187 0.420207 0.447395 0.133 Uiso 1 1 calc R U . . .
H59B H 0.338995 0.449402 0.417314 0.133 Uiso 1 1 calc R U . . .
C58 C 0.3823(6) 0.4525(4) 0.5047(5) 0.109(4) Uani 1 1 d . . . . .
H58A H 0.369479 0.451310 0.536212 0.131 Uiso 1 1 calc R U . . .
H58B H 0.406868 0.421181 0.507442 0.131 Uiso 1 1 calc R U . . .
H2 H 0.157(3) 0.181(3) 0.545(3) 0.046(17) Uiso 1 1 d . . . . .
H1 H 0.573(4) 0.170(3) 0.722(3) 0.06(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
W2 C14 1.829(7) . ?
W2 C15 2.009(7) . ?
W2 C16 2.020(7) . ?
W2 N11 2.204(5) . ?
W2 N9 2.226(5) . ?
W2 N7 2.290(5) . ?
W1 C1 1.834(7) . ?
W1 C2 1.984(9) . ?
W1 C3 1.995(8) . ?
W1 N5 2.217(6) . ?
W1 N3 2.221(5) . ?
W1 N1 2.319(5) . ?
O3 C15 1.126(8) . ?
N11 C38 1.352(9) . ?
N11 N12 1.380(8) . ?
N9 C43 1.348(8) . ?
N9 N10 1.374(7) . ?
N7 C33 1.344(8) . ?
N7 N8 1.381(8) . ?
N3 C23 1.346(8) . ?
N3 N4 1.379(8) . ?
N1 C18 1.333(8) . ?
N1 N2 1.364(8) . ?
O4 C16 1.123(8) . ?
N12 C40 1.345(9) . ?
N12 B2 1.541(10) . ?
N5 C28 1.343(9) . ?
N5 N6 1.367(9) . ?
C10 C9 1.426(7) . ?
C10 C9 1.426(7) 6_565 ?
C10 C11 1.436(11) . ?
N2 C20 1.345(9) . ?
N2 B1 1.539(10) . ?
N6 C30 1.358(9) . ?
N6 B1 1.555(10) . ?
C5 C4 1.396(8) 6_565 ?
C5 C4 1.396(8) . ?
C5 H5 0.9300 . ?
N4 C25 1.354(9) . ?
N4 B1 1.522(10) . ?
N10 C45 1.343(9) . ?
N10 B2 1.540(10) . ?
N8 C35 1.339(9) . ?
N8 B2 1.557(10) . ?
C11 C6 1.422(7) . ?
C11 C6 1.422(7) 6_565 ?
O2 C3 1.144(9) . ?
O1 C2 1.153(10) . ?
C13 C12 1.400(7) 6_565 ?
C13 C12 1.400(7) . ?
C13 H13 0.9300 . ?
C9 C8 1.411(8) . ?
C9 C12 1.429(8) . ?
C33 C34 1.392(10) . ?
C33 C32 1.479(10) . ?
C7 C8 1.360(8) . ?
C7 C6 1.423(9) . ?
C7 H7 0.9300 . ?
C12 C14 1.429(9) . ?
C22 C23 1.476(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C4 C6 1.421(8) . ?
C4 C1 1.442(9) . ?
C8 H8 0.9300 . ?
C34 C35 1.367(11) . ?
C34 H34 0.9300 . ?
C23 C24 1.394(10) . ?
C43 C44 1.387(10) . ?
C43 C42 1.484(10) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C44 C45 1.380(10) . ?
C44 H44 0.9300 . ?
C38 C39 1.369(11) . ?
C38 C37 1.474(12) . ?
C19 C20 1.358(12) . ?
C19 C18 1.399(11) . ?
C19 H19 0.9300 . ?
C35 C36 1.487(11) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C45 C46 1.488(10) . ?
C24 C25 1.382(10) . ?
C24 H24 0.9300 . ?
C28 C29 1.376(12) . ?
C28 C27 1.487(12) . ?
C30 C29 1.363(12) . ?
C30 C31 1.501(12) . ?
C18 C17 1.476(12) . ?
C39 C40 1.393(12) . ?
C39 H39 0.9300 . ?
C40 C41 1.496(12) . ?
C20 C21 1.501(12) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C25 C26 1.502(10) . ?
C29 H29 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C68 C67 1.507(12) . ?
C68 C69 1.514(12) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C60 C59 1.504(14) 6_565 ?
C60 C59 1.504(14) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C64 C65 1.495(14) . ?
C64 C69 1.504(11) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
B1 H1 1.11(7) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
B2 H2 1.05(7) . ?
C67 C66 1.543(13) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C65 C66 1.498(14) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C57 C58 1.479(16) 6_565 ?
C57 C58 1.479(16) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C59 C58 1.484(16) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 W2 C15 82.4(3) . . ?
C14 W2 C16 86.0(3) . . ?
C15 W2 C16 87.2(3) . . ?
C14 W2 N11 101.8(3) . . ?
C15 W2 N11 94.2(3) . . ?
C16 W2 N11 172.2(2) . . ?
C14 W2 N9 103.8(2) . . ?
C15 W2 N9 173.5(2) . . ?
C16 W2 N9 95.0(2) . . ?
N11 W2 N9 82.9(2) . . ?
C14 W2 N7 172.4(2) . . ?
C15 W2 N7 90.5(2) . . ?
C16 W2 N7 91.2(2) . . ?
N11 W2 N7 81.1(2) . . ?
N9 W2 N7 83.39(19) . . ?
C1 W1 C2 83.4(3) . . ?
C1 W1 C3 84.0(3) . . ?
C2 W1 C3 85.6(3) . . ?
C1 W1 N5 104.1(3) . . ?
C2 W1 N5 172.4(3) . . ?
C3 W1 N5 94.5(3) . . ?
C1 W1 N3 100.8(2) . . ?
C2 W1 N3 96.6(3) . . ?
C3 W1 N3 175.0(3) . . ?
N5 W1 N3 82.8(2) . . ?
C1 W1 N1 175.6(3) . . ?
C2 W1 N1 92.3(3) . . ?
C3 W1 N1 94.7(3) . . ?
N5 W1 N1 80.1(2) . . ?
N3 W1 N1 80.7(2) . . ?
C38 N11 N12 106.7(6) . . ?
C38 N11 W2 132.1(5) . . ?
N12 N11 W2 120.5(4) . . ?
C43 N9 N10 106.8(5) . . ?
C43 N9 W2 132.5(4) . . ?
N10 N9 W2 120.7(4) . . ?
C33 N7 N8 106.2(5) . . ?
C33 N7 W2 135.2(5) . . ?
N8 N7 W2 117.7(4) . . ?
C23 N3 N4 106.5(5) . . ?
C23 N3 W1 131.9(5) . . ?
N4 N3 W1 121.5(4) . . ?
C18 N1 N2 107.2(6) . . ?
C18 N1 W1 133.7(5) . . ?
N2 N1 W1 119.0(4) . . ?
C40 N12 N11 109.8(6) . . ?
C40 N12 B2 130.2(6) . . ?
N11 N12 B2 120.1(5) . . ?
C28 N5 N6 106.2(6) . . ?
C28 N5 W1 131.9(6) . . ?
N6 N5 W1 121.6(4) . . ?
C9 C10 C9 120.9(7) . 6_565 ?
C9 C10 C11 119.5(3) . . ?
C9 C10 C11 119.5(4) 6_565 . ?
C20 N2 N1 110.4(6) . . ?
C20 N2 B1 128.9(7) . . ?
N1 N2 B1 120.7(5) . . ?
C30 N6 N5 109.8(6) . . ?
C30 N6 B1 129.9(7) . . ?
N5 N6 B1 120.2(6) . . ?
C4 C5 C4 121.5(8) 6_565 . ?
C4 C5 H5 119.3 6_565 . ?
C4 C5 H5 119.3 . . ?
C25 N4 N3 110.1(6) . . ?
C25 N4 B1 129.7(6) . . ?
N3 N4 B1 120.0(6) . . ?
C45 N10 N9 110.1(6) . . ?
C45 N10 B2 129.9(6) . . ?
N9 N10 B2 119.7(5) . . ?
C35 N8 N7 109.9(6) . . ?
C35 N8 B2 129.8(6) . . ?
N7 N8 B2 120.2(5) . . ?
C6 C11 C6 120.5(7) . 6_565 ?
C6 C11 C10 119.7(4) . . ?
C6 C11 C10 119.7(4) 6_565 . ?
C12 C13 C12 123.2(7) 6_565 . ?
C12 C13 H13 118.4 6_565 . ?
C12 C13 H13 118.4 . . ?
C8 C9 C10 118.7(5) . . ?
C8 C9 C12 122.2(5) . . ?
C10 C9 C12 119.2(5) . . ?
O4 C16 W2 179.7(8) . . ?
N7 C33 C34 109.3(6) . . ?
N7 C33 C32 122.2(6) . . ?
C34 C33 C32 128.5(6) . . ?
C8 C7 C6 121.2(6) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C13 C12 C14 120.5(5) . . ?
C13 C12 C9 118.8(6) . . ?
C14 C12 C9 120.7(5) . . ?
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 . . ?
C5 C4 C6 119.9(6) . . ?
C5 C4 C1 120.8(6) . . ?
C6 C4 C1 119.3(6) . . ?
C4 C6 C11 119.1(6) . . ?
C4 C6 C7 122.2(6) . . ?
C11 C6 C7 118.7(5) . . ?
C7 C8 C9 121.9(6) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C35 C34 C33 106.6(6) . . ?
C35 C34 H34 126.7 . . ?
C33 C34 H34 126.7 . . ?
N3 C23 C24 109.5(6) . . ?
N3 C23 C22 123.1(6) . . ?
C24 C23 C22 127.3(6) . . ?
N9 C43 C44 108.8(6) . . ?
N9 C43 C42 123.0(6) . . ?
C44 C43 C42 128.2(6) . . ?
O3 C15 W2 176.0(6) . . ?
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 . . ?
C4 C1 W1 171.0(5) . . ?
C12 C14 W2 170.9(5) . . ?
C45 C44 C43 107.0(6) . . ?
C45 C44 H44 126.5 . . ?
C43 C44 H44 126.5 . . ?
N11 C38 C39 109.3(7) . . ?
N11 C38 C37 122.1(7) . . ?
C39 C38 C37 128.6(8) . . ?
C20 C19 C18 107.8(6) . . ?
C20 C19 H19 126.1 . . ?
C18 C19 H19 126.1 . . ?
N8 C35 C34 108.0(6) . . ?
N8 C35 C36 122.0(8) . . ?
C34 C35 C36 130.0(7) . . ?
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 . . ?
O2 C3 W1 173.8(7) . . ?
N10 C45 C44 107.2(6) . . ?
N10 C45 C46 123.5(7) . . ?
C44 C45 C46 129.2(7) . . ?
C25 C24 C23 106.6(6) . . ?
C25 C24 H24 126.7 . . ?
C23 C24 H24 126.7 . . ?
N5 C28 C29 109.9(8) . . ?
N5 C28 C27 122.3(8) . . ?
C29 C28 C27 127.9(7) . . ?
N6 C30 C29 107.3(7) . . ?
N6 C30 C31 122.4(8) . . ?
C29 C30 C31 130.3(8) . . ?
N1 C18 C19 108.0(7) . . ?
N1 C18 C17 122.9(7) . . ?
C19 C18 C17 129.1(7) . . ?
C38 C39 C40 107.2(7) . . ?
C38 C39 H39 126.4 . . ?
C40 C39 H39 126.4 . . ?
N12 C40 C39 107.0(7) . . ?
N12 C40 C41 123.5(8) . . ?
C39 C40 C41 129.4(8) . . ?
N2 C20 C19 106.7(7) . . ?
N2 C20 C21 123.4(8) . . ?
C19 C20 C21 129.9(7) . . ?
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 . . ?
N4 C25 C24 107.3(7) . . ?
N4 C25 C26 123.2(7) . . ?
C24 C25 C26 129.5(7) . . ?
O1 C2 W1 175.8(7) . . ?
C30 C29 C28 106.9(7) . . ?
C30 C29 H29 126.5 . . ?
C28 C29 H29 126.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
C67 C68 C69 112.5(8) . . ?
C67 C68 H68A 109.1 . . ?
C69 C68 H68A 109.1 . . ?
C67 C68 H68B 109.1 . . ?
C69 C68 H68B 109.1 . . ?
H68A C68 H68B 107.8 . . ?
C59 C60 C59 109.0(14) 6_565 . ?
C59 C60 H60A 109.9 6_565 . ?
C59 C60 H60A 109.9 . . ?
C59 C60 H60B 109.9 6_565 . ?
C59 C60 H60B 109.9 . . ?
H60A C60 H60B 108.3 . . ?
C65 C64 C69 112.8(9) . . ?
C65 C64 H64A 109.0 . . ?
C69 C64 H64A 109.0 . . ?
C65 C64 H64B 109.0 . . ?
C69 C64 H64B 109.0 . . ?
H64A C64 H64B 107.8 . . ?
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 . . ?
C64 C69 C68 110.3(8) . . ?
C64 C69 H69A 109.6 . . ?
C68 C69 H69A 109.6 . . ?
C64 C69 H69B 109.6 . . ?
C68 C69 H69B 109.6 . . ?
H69A C69 H69B 108.1 . . ?
N4 B1 N2 109.4(6) . . ?
N4 B1 N6 109.1(6) . . ?
N2 B1 N6 108.1(6) . . ?
N4 B1 H1 107(4) . . ?
N2 B1 H1 113(4) . . ?
N6 B1 H1 111(4) . . ?
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 . . ?
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 . . ?
N10 B2 N12 110.4(6) . . ?
N10 B2 N8 107.7(6) . . ?
N12 B2 N8 109.2(6) . . ?
N10 B2 H2 115(4) . . ?
N12 B2 H2 107(4) . . ?
N8 B2 H2 108(4) . . ?
C68 C67 C66 109.5(8) . . ?
C68 C67 H67A 109.8 . . ?
C66 C67 H67A 109.8 . . ?
C68 C67 H67B 109.8 . . ?
C66 C67 H67B 109.8 . . ?
H67A C67 H67B 108.2 . . ?
C64 C65 C66 111.4(8) . . ?
C64 C65 H65A 109.3 . . ?
C66 C65 H65A 109.3 . . ?
C64 C65 H65B 109.3 . . ?
C66 C65 H65B 109.3 . . ?
H65A C65 H65B 108.0 . . ?
C65 C66 C67 111.7(9) . . ?
C65 C66 H66A 109.3 . . ?
C67 C66 H66A 109.3 . . ?
C65 C66 H66B 109.3 . . ?
C67 C66 H66B 109.3 . . ?
H66A C66 H66B 107.9 . . ?
C58 C57 C58 108.3(15) 6_565 . ?
C58 C57 H57A 110.0 6_565 . ?
C58 C57 H57A 110.0 . . ?
C58 C57 H57B 110.0 6_565 . ?
C58 C57 H57B 110.0 . . ?
H57A C57 H57B 108.4 . . ?
C58 C59 C60 111.6(12) . . ?
C58 C59 H59A 109.3 . . ?
C60 C59 H59A 109.3 . . ?
C58 C59 H59B 109.3 . . ?
C60 C59 H59B 109.3 . . ?
H59A C59 H59B 108.0 . . ?
C57 C58 C59 113.1(11) . . ?
C57 C58 H58A 109.0 . . ?
C59 C58 H58A 109.0 . . ?
C57 C58 H58B 109.0 . . ?
C59 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C38 N11 N12 C40 0.0(7) . . . . ?
W2 N11 N12 C40 171.6(4) . . . . ?
C38 N11 N12 B2 -179.4(6) . . . . ?
W2 N11 N12 B2 -7.8(7) . . . . ?
C18 N1 N2 C20 2.0(8) . . . . ?
W1 N1 N2 C20 -175.1(4) . . . . ?
C18 N1 N2 B1 -175.2(6) . . . . ?
W1 N1 N2 B1 7.6(8) . . . . ?
C28 N5 N6 C30 0.4(7) . . . . ?
W1 N5 N6 C30 -173.5(4) . . . . ?
C28 N5 N6 B1 178.2(6) . . . . ?
W1 N5 N6 B1 4.4(8) . . . . ?
C23 N3 N4 C25 0.4(7) . . . . ?
W1 N3 N4 C25 -176.1(4) . . . . ?
C23 N3 N4 B1 -174.4(6) . . . . ?
W1 N3 N4 B1 9.1(8) . . . . ?
C43 N9 N10 C45 -0.1(7) . . . . ?
W2 N9 N10 C45 179.8(4) . . . . ?
C43 N9 N10 B2 174.1(6) . . . . ?
W2 N9 N10 B2 -6.0(8) . . . . ?
C33 N7 N8 C35 -1.8(7) . . . . ?
W2 N7 N8 C35 168.7(4) . . . . ?
C33 N7 N8 B2 174.5(6) . . . . ?
W2 N7 N8 B2 -15.0(8) . . . . ?
C9 C10 C11 C6 0.2(11) . . . . ?
C9 C10 C11 C6 177.9(7) 6_565 . . . ?
C9 C10 C11 C6 -177.9(7) . . . 6_565 ?
C9 C10 C11 C6 -0.2(11) 6_565 . . 6_565 ?
C9 C10 C9 C8 178.5(5) 6_565 . . . ?
C11 C10 C9 C8 -3.9(10) . . . . ?
C9 C10 C9 C12 -1.8(12) 6_565 . . . ?
C11 C10 C9 C12 175.8(6) . . . . ?
N8 N7 C33 C34 1.4(7) . . . . ?
W2 N7 C33 C34 -166.6(5) . . . . ?
N8 N7 C33 C32 -178.9(6) . . . . ?
W2 N7 C33 C32 13.1(10) . . . . ?
C12 C13 C12 C14 178.3(6) 6_565 . . . ?
C12 C13 C12 C9 -0.9(13) 6_565 . . . ?
C8 C9 C12 C13 -179.1(7) . . . . ?
C10 C9 C12 C13 1.3(10) . . . . ?
C8 C9 C12 C14 1.8(9) . . . . ?
C10 C9 C12 C14 -177.8(6) . . . . ?
C4 C5 C4 C6 -0.5(13) 6_565 . . . ?
C4 C5 C4 C1 -178.0(5) 6_565 . . . ?
C5 C4 C6 C11 -0.7(10) . . . . ?
C1 C4 C6 C11 176.9(6) . . . . ?
C5 C4 C6 C7 -179.8(7) . . . . ?
C1 C4 C6 C7 -2.3(9) . . . . ?
C6 C11 C6 C4 1.9(12) 6_565 . . . ?
C10 C11 C6 C4 -176.1(6) . . . . ?
C6 C11 C6 C7 -178.9(5) 6_565 . . . ?
C10 C11 C6 C7 3.0(10) . . . . ?
C8 C7 C6 C4 176.5(6) . . . . ?
C8 C7 C6 C11 -2.6(9) . . . . ?
C6 C7 C8 C9 -1.1(10) . . . . ?
C10 C9 C8 C7 4.4(10) . . . . ?
C12 C9 C8 C7 -175.2(6) . . . . ?
N7 C33 C34 C35 -0.6(8) . . . . ?
C32 C33 C34 C35 179.8(7) . . . . ?
N4 N3 C23 C24 -0.9(7) . . . . ?
W1 N3 C23 C24 175.1(4) . . . . ?
N4 N3 C23 C22 179.5(6) . . . . ?
W1 N3 C23 C22 -4.5(9) . . . . ?
N10 N9 C43 C44 0.3(7) . . . . ?
W2 N9 C43 C44 -179.6(5) . . . . ?
N10 N9 C43 C42 179.8(6) . . . . ?
W2 N9 C43 C42 -0.1(10) . . . . ?
N9 C43 C44 C45 -0.4(8) . . . . ?
C42 C43 C44 C45 -179.9(7) . . . . ?
N12 N11 C38 C39 -0.2(8) . . . . ?
W2 N11 C38 C39 -170.4(5) . . . . ?
N12 N11 C38 C37 -179.2(7) . . . . ?
W2 N11 C38 C37 10.6(11) . . . . ?
N7 N8 C35 C34 1.5(8) . . . . ?
B2 N8 C35 C34 -174.4(7) . . . . ?
N7 N8 C35 C36 -176.7(7) . . . . ?
B2 N8 C35 C36 7.4(12) . . . . ?
C33 C34 C35 N8 -0.6(8) . . . . ?
C33 C34 C35 C36 177.4(8) . . . . ?
N9 N10 C45 C44 -0.1(8) . . . . ?
B2 N10 C45 C44 -173.6(7) . . . . ?
N9 N10 C45 C46 178.9(7) . . . . ?
B2 N10 C45 C46 5.5(12) . . . . ?
C43 C44 C45 N10 0.3(8) . . . . ?
C43 C44 C45 C46 -178.7(8) . . . . ?
N3 C23 C24 C25 1.1(8) . . . . ?
C22 C23 C24 C25 -179.3(6) . . . . ?
N6 N5 C28 C29 -1.0(7) . . . . ?
W1 N5 C28 C29 171.9(5) . . . . ?
N6 N5 C28 C27 178.1(7) . . . . ?
W1 N5 C28 C27 -8.9(10) . . . . ?
N5 N6 C30 C29 0.4(8) . . . . ?
B1 N6 C30 C29 -177.2(7) . . . . ?
N5 N6 C30 C31 179.8(7) . . . . ?
B1 N6 C30 C31 2.2(11) . . . . ?
N2 N1 C18 C19 -1.2(7) . . . . ?
W1 N1 C18 C19 175.3(5) . . . . ?
N2 N1 C18 C17 178.7(7) . . . . ?
W1 N1 C18 C17 -4.7(11) . . . . ?
C20 C19 C18 N1 0.1(8) . . . . ?
C20 C19 C18 C17 -179.9(8) . . . . ?
N11 C38 C39 C40 0.3(9) . . . . ?
C37 C38 C39 C40 179.3(8) . . . . ?
N11 N12 C40 C39 0.2(8) . . . . ?
B2 N12 C40 C39 179.5(7) . . . . ?
N11 N12 C40 C41 179.3(7) . . . . ?
B2 N12 C40 C41 -1.3(12) . . . . ?
C38 C39 C40 N12 -0.3(8) . . . . ?
C38 C39 C40 C41 -179.4(8) . . . . ?
N1 N2 C20 C19 -1.9(8) . . . . ?
B1 N2 C20 C19 175.0(7) . . . . ?
N1 N2 C20 C21 176.7(7) . . . . ?
B1 N2 C20 C21 -6.3(12) . . . . ?
C18 C19 C20 N2 1.1(8) . . . . ?
C18 C19 C20 C21 -177.4(8) . . . . ?
N3 N4 C25 C24 0.3(8) . . . . ?
B1 N4 C25 C24 174.4(7) . . . . ?
N3 N4 C25 C26 -180.0(7) . . . . ?
B1 N4 C25 C26 -5.9(12) . . . . ?
C23 C24 C25 N4 -0.9(8) . . . . ?
C23 C24 C25 C26 179.5(8) . . . . ?
N6 C30 C29 C28 -1.0(8) . . . . ?
C31 C30 C29 C28 179.6(8) . . . . ?
N5 C28 C29 C30 1.3(8) . . . . ?
C27 C28 C29 C30 -177.8(8) . . . . ?
C65 C64 C69 C68 -54.5(11) . . . . ?
C67 C68 C69 C64 55.5(11) . . . . ?
C25 N4 B1 N2 -118.8(8) . . . . ?
N3 N4 B1 N2 54.8(8) . . . . ?
C25 N4 B1 N6 123.1(8) . . . . ?
N3 N4 B1 N6 -63.3(8) . . . . ?
C20 N2 B1 N4 119.2(8) . . . . ?
N1 N2 B1 N4 -64.2(8) . . . . ?
C20 N2 B1 N6 -122.1(8) . . . . ?
N1 N2 B1 N6 54.5(8) . . . . ?
C30 N6 B1 N4 -127.1(7) . . . . ?
N5 N6 B1 N4 55.6(8) . . . . ?
C30 N6 B1 N2 114.0(8) . . . . ?
N5 N6 B1 N2 -63.4(8) . . . . ?
C45 N10 B2 N12 -125.6(7) . . . . ?
N9 N10 B2 N12 61.5(8) . . . . ?
C45 N10 B2 N8 115.4(8) . . . . ?
N9 N10 B2 N8 -57.5(8) . . . . ?
C40 N12 B2 N10 127.2(7) . . . . ?
N11 N12 B2 N10 -53.5(8) . . . . ?
C40 N12 B2 N8 -114.6(7) . . . . ?
N11 N12 B2 N8 64.7(7) . . . . ?
C35 N8 B2 N10 -114.1(8) . . . . ?
N7 N8 B2 N10 70.4(8) . . . . ?
C35 N8 B2 N12 126.0(7) . . . . ?
N7 N8 B2 N12 -49.5(8) . . . . ?
C69 C68 C67 C66 -55.5(11) . . . . ?
C69 C64 C65 C66 54.9(11) . . . . ?
C64 C65 C66 C67 -54.7(12) . . . . ?
C68 C67 C66 C65 54.8(12) . . . . ?
C59 C60 C59 C58 54(2) 6_565 . . . ?
C58 C57 C58 C59 56.1(18) 6_565 . . . ?
C60 C59 C58 C57 -57.1(16) . . . . ?

_refine_diff_density_max         1.525
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.119



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

data_Compound_5
_database_code_depnum_ccdc_archive 'CCDC 1963669'
loop_
_audit_author_name
_audit_author_address
'Benjamin J. Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-11-05 deposited with the CCDC.	2020-02-10 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 -0.554 0.000 0.500 569.9 114.1 ?
2 -0.005 0.257 0.269 123.5 54.9 ?
3 -0.499 0.500 1.000 569.9 114.1 ?
4 0.005 0.743 0.731 123.5 53.2 ?
5 0.505 0.757 0.231 123.5 57.2 ?
6 0.495 0.243 0.769 123.5 50.9 ?

_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         'C60 H69 B3 N18 O6 W3'
_chemical_formula_sum            'C60 H69 B3 N18 O6 W3'
_chemical_formula_weight         1722.31

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

_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                   14.1626(3)
_cell_length_b                   36.3631(7)
_cell_length_c                   14.8716(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.019(2)
_cell_angle_gamma                90
_cell_volume                     7658.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    10931
_cell_measurement_theta_min      3.8350
_cell_measurement_theta_max      70.4870

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_F_000             3360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    8.586
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70194
_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            43467
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.840
_diffrn_reflns_theta_max         71.080
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14567
_reflns_number_gt                11130
_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)+(0.0888P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14567
_refine_ls_number_parameters     841
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1535
_refine_ls_wR_factor_gt          0.1410
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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
W3 W 0.49926(2) 0.40529(2) 0.61069(2) 0.03898(10) Uani 1 1 d . . . . .
W2 W 0.97128(2) 0.39786(2) 0.29858(2) 0.04330(11) Uani 1 1 d . . . . .
W1 W 0.57281(3) 0.24229(2) 0.25533(3) 0.04989(12) Uani 1 1 d . . . . .
O4 O 0.9440(4) 0.43543(17) 0.4874(4) 0.0604(15) Uani 1 1 d . . . . .
N15 N 0.3539(4) 0.41967(16) 0.5650(4) 0.0390(13) Uani 1 1 d . . . . .
N18 N 0.4343(5) 0.48406(17) 0.6673(4) 0.0443(14) Uani 1 1 d . . . . .
N16 N 0.3019(4) 0.44511(16) 0.6107(4) 0.0404(13) Uani 1 1 d . . . . .
N10 N 1.1474(5) 0.34507(18) 0.2886(4) 0.0476(15) Uani 1 1 d . . . . .
N9 N 1.0723(5) 0.35476(18) 0.3414(4) 0.0467(15) Uani 1 1 d . . . . .
N17 N 0.5061(5) 0.46554(17) 0.6251(4) 0.0441(14) Uani 1 1 d . . . . .
N8 N 1.1849(4) 0.40800(18) 0.2300(4) 0.0436(14) Uani 1 1 d . . . . .
N7 N 1.1116(4) 0.42776(16) 0.2692(4) 0.0419(13) Uani 1 1 d . . . . .
N14 N 0.3646(5) 0.43546(18) 0.7665(4) 0.0472(15) Uani 1 1 d . . . . .
N11 N 0.9989(5) 0.37447(19) 0.1638(4) 0.0506(16) Uani 1 1 d . . . . .
N2 N 0.4872(5) 0.16272(17) 0.2221(5) 0.0468(15) Uani 1 1 d . . . . .
O3 O 0.8547(5) 0.4637(2) 0.2187(5) 0.0723(18) Uani 1 1 d . . . . .
N6 N 0.3850(5) 0.21498(19) 0.1663(4) 0.0506(16) Uani 1 1 d . . . . .
N4 N 0.3942(5) 0.20167(18) 0.3286(4) 0.0476(15) Uani 1 1 d . . . . .
O6 O 0.4619(6) 0.32040(16) 0.6129(5) 0.075(2) Uani 1 1 d . . . . .
N1 N 0.5714(5) 0.1819(2) 0.2138(5) 0.0546(17) Uani 1 1 d . . . . .
N13 N 0.4313(5) 0.40859(19) 0.7501(4) 0.0463(15) Uani 1 1 d . . . . .
N3 N 0.4721(5) 0.22152(19) 0.3557(4) 0.0489(15) Uani 1 1 d . . . . .
N12 N 1.0879(5) 0.3648(2) 0.1369(5) 0.0548(17) Uani 1 1 d . . . . .
N5 N 0.4451(5) 0.24481(18) 0.1708(4) 0.0484(15) Uani 1 1 d . . . . .
C8 C 0.6188(5) 0.3742(2) 0.4403(5) 0.0410(15) Uani 1 1 d . . . . .
C13 C 0.5620(5) 0.3927(2) 0.5083(5) 0.0426(16) Uani 1 1 d . . . . .
C58 C 0.2157(6) 0.4254(2) 0.4978(6) 0.0494(18) Uani 1 1 d . . . . .
H58 H 0.166347 0.422045 0.457285 0.059 Uiso 1 1 calc R U . . .
C4 C 0.6329(6) 0.3226(2) 0.3351(5) 0.0471(17) Uani 1 1 d . . . . .
C5 C 0.7241(6) 0.3347(2) 0.3122(5) 0.0511(19) Uani 1 1 d . . . . .
H5 H 0.759295 0.321504 0.270371 0.061 Uiso 1 1 calc R U . . .
O1 O 0.7584(5) 0.2262(3) 0.3601(6) 0.100(3) Uani 1 1 d . . . . .
C59 C 0.2171(5) 0.4491(2) 0.5700(5) 0.0451(17) Uani 1 1 d . . . . .
C34 C 1.2587(6) 0.4304(2) 0.2185(5) 0.0508(19) Uani 1 1 d . . . . .
C48 C 0.5448(7) 0.5246(2) 0.6346(6) 0.062(2) Uani 1 1 d . . . . .
H48 H 0.578611 0.546425 0.629439 0.074 Uiso 1 1 calc R U . . .
C7 C 0.7095(5) 0.3854(2) 0.4166(5) 0.0455(17) Uani 1 1 d . . . . .
H7 H 0.735643 0.405906 0.444263 0.055 Uiso 1 1 calc R U . . .
C49 C 0.4580(7) 0.5201(2) 0.6734(6) 0.053(2) Uani 1 1 d . . . . .
C47 C 0.5720(6) 0.4903(2) 0.6046(5) 0.0471(18) Uani 1 1 d . . . . .
C12 C 0.9584(5) 0.4219(2) 0.4203(5) 0.0465(17) Uani 1 1 d . . . . .
C9 C 0.5801(6) 0.3427(2) 0.3981(5) 0.0474(17) Uani 1 1 d . . . . .
H9 H 0.519064 0.335253 0.412221 0.057 Uiso 1 1 calc R U . . .
C57 C 0.3025(5) 0.4073(2) 0.4971(5) 0.0402(15) Uani 1 1 d . . . . .
O2 O 0.6973(7) 0.2665(3) 0.0931(6) 0.113(3) Uani 1 1 d . . . . .
C14 C 0.4746(6) 0.3521(2) 0.6135(6) 0.055(2) Uani 1 1 d . . . . .
C6 C 0.7626(5) 0.3662(2) 0.3514(5) 0.0441(16) Uani 1 1 d . . . . .
C32 C 1.1421(6) 0.4620(2) 0.2813(5) 0.0479(18) Uani 1 1 d . . . . .
O5 O 0.6965(5) 0.3913(3) 0.6994(6) 0.094(3) Uani 1 1 d . . . . .
C11 C 0.8988(6) 0.4397(2) 0.2477(6) 0.056(2) Uani 1 1 d . . . . .
C43 C 1.1508(7) 0.3088(2) 0.4081(6) 0.060(2) Uani 1 1 d . . . . .
H43 H 1.167863 0.290928 0.449846 0.072 Uiso 1 1 calc R U . . .
C44 C 1.1960(7) 0.3170(2) 0.3294(6) 0.057(2) Uani 1 1 d . . . . .
C42 C 1.0728(6) 0.3329(2) 0.4129(5) 0.0513(19) Uani 1 1 d . . . . .
C56 C 0.3380(6) 0.3793(2) 0.4325(6) 0.0538(19) Uani 1 1 d . . . . .
H56A H 0.399796 0.386228 0.412113 0.081 Uiso 1 1 calc R U . . .
H56B H 0.295892 0.377888 0.381995 0.081 Uiso 1 1 calc R U . . .
H56C H 0.341099 0.355816 0.461672 0.081 Uiso 1 1 calc R U . . .
C10 C 0.8569(6) 0.3782(2) 0.3272(5) 0.0498(18) Uani 1 1 d . . . . .
C33 C 1.2344(6) 0.4652(2) 0.2506(6) 0.055(2) Uani 1 1 d . . . . .
H33 H 1.272035 0.486125 0.251354 0.066 Uiso 1 1 calc R U . . .
C60 C 0.1438(6) 0.4753(2) 0.6016(6) 0.057(2) Uani 1 1 d . . . . .
H60A H 0.133820 0.471943 0.664947 0.086 Uiso 1 1 calc R U . . .
H60B H 0.085866 0.470803 0.569965 0.086 Uiso 1 1 calc R U . . .
H60C H 0.164375 0.500020 0.590444 0.086 Uiso 1 1 calc R U . . .
C1 C 0.5945(6) 0.2890(3) 0.2966(6) 0.060(2) Uani 1 1 d . . . . .
C27 C 0.4174(8) 0.2678(3) 0.1073(6) 0.064(2) Uani 1 1 d . . . . .
C41 C 0.9989(7) 0.3338(3) 0.4853(6) 0.066(3) Uani 1 1 d . . . . .
H41A H 1.014538 0.352447 0.528465 0.099 Uiso 1 1 calc R U . . .
H41B H 0.996364 0.310297 0.514642 0.099 Uiso 1 1 calc R U . . .
H41C H 0.938523 0.339177 0.459023 0.099 Uiso 1 1 calc R U . . .
C31 C 1.0851(7) 0.4910(2) 0.3249(7) 0.060(2) Uani 1 1 d . . . . .
H31A H 1.034943 0.498356 0.285343 0.090 Uiso 1 1 calc R U . . .
H31B H 1.124465 0.511830 0.337893 0.090 Uiso 1 1 calc R U . . .
H31C H 1.058751 0.481693 0.379892 0.090 Uiso 1 1 calc R U . . .
C46 C 0.6609(6) 0.4794(3) 0.5563(6) 0.065(3) Uani 1 1 d . . . . .
H46A H 0.694674 0.461669 0.591677 0.097 Uiso 1 1 calc R U . . .
H46B H 0.699739 0.500741 0.547389 0.097 Uiso 1 1 calc R U . . .
H46C H 0.645044 0.468880 0.499102 0.097 Uiso 1 1 calc R U . . .
C19 C 0.3335(6) 0.1994(3) 0.3999(6) 0.058(2) Uani 1 1 d . . . . .
C29 C 0.3225(7) 0.2204(3) 0.1005(6) 0.065(2) Uani 1 1 d . . . . .
C23 C 0.5980(7) 0.1218(3) 0.2009(8) 0.075(3) Uani 1 1 d . . . . .
H23 H 0.629218 0.099464 0.194178 0.090 Uiso 1 1 calc R U . . .
C37 C 0.9418(7) 0.3713(3) 0.0904(6) 0.063(2) Uani 1 1 d . . . . .
C39 C 1.0879(7) 0.3553(3) 0.0494(6) 0.058(2) Uani 1 1 d . . . . .
C52 C 0.4367(7) 0.3881(3) 0.8233(6) 0.062(2) Uani 1 1 d . . . . .
C54 C 0.3299(7) 0.4311(3) 0.8513(6) 0.063(2) Uani 1 1 d . . . . .
B1 B 0.3922(7) 0.1836(3) 0.2349(7) 0.048(2) Uani 1 1 d . . . . .
C17 C 0.4586(7) 0.2307(2) 0.4408(6) 0.060(2) Uani 1 1 d . . . . .
C53 C 0.3758(9) 0.4012(3) 0.8892(7) 0.078(3) Uani 1 1 d . . . . .
H53 H 0.367522 0.391877 0.946881 0.094 Uiso 1 1 calc R U . . .
C28 C 0.3376(9) 0.2535(3) 0.0614(7) 0.076(3) Uani 1 1 d . . . . .
H28 H 0.303461 0.264380 0.015031 0.091 Uiso 1 1 calc R U . . .
C38 C 0.9968(8) 0.3588(3) 0.0185(6) 0.070(3) Uani 1 1 d . . . . .
H38 H 0.975657 0.353818 -0.039468 0.084 Uiso 1 1 calc R U . . .
C35 C 1.3509(6) 0.4179(3) 0.1780(6) 0.060(2) Uani 1 1 d . . . . .
H35A H 1.370864 0.395510 0.206690 0.090 Uiso 1 1 calc R U . . .
H35B H 1.398007 0.436505 0.186795 0.090 Uiso 1 1 calc R U . . .
H35C H 1.342555 0.413563 0.114829 0.090 Uiso 1 1 calc R U . . .
C15 C 0.6248(9) 0.3958(3) 0.6688(7) 0.075(3) Uani 1 1 d . . . . .
C22 C 0.6390(7) 0.1560(3) 0.2001(7) 0.067(3) Uani 1 1 d . . . . .
C16 C 0.5336(9) 0.2496(3) 0.4955(6) 0.076(3) Uani 1 1 d . . . . .
H16A H 0.584294 0.232753 0.507083 0.115 Uiso 1 1 calc R U . . .
H16B H 0.507051 0.257704 0.551545 0.115 Uiso 1 1 calc R U . . .
H16C H 0.557219 0.270453 0.462916 0.115 Uiso 1 1 calc R U . . .
C45 C 1.2842(7) 0.3006(3) 0.2914(7) 0.068(3) Uani 1 1 d . . . . .
H45A H 1.271501 0.291110 0.232407 0.102 Uiso 1 1 calc R U . . .
H45B H 1.305373 0.281008 0.329687 0.102 Uiso 1 1 calc R U . . .
H45C H 1.332275 0.319148 0.287763 0.102 Uiso 1 1 calc R U . . .
C18 C 0.3710(7) 0.2170(3) 0.4706(7) 0.067(3) Uani 1 1 d . . . . .
H18 H 0.344740 0.219631 0.527510 0.080 Uiso 1 1 calc R U . . .
C24 C 0.5033(7) 0.1263(2) 0.2132(7) 0.066(3) Uani 1 1 d . . . . .
C2 C 0.6873(8) 0.2311(3) 0.3222(8) 0.078(3) Uani 1 1 d . . . . .
B3 B 0.3426(6) 0.4647(3) 0.6953(6) 0.047(2) Uani 1 1 d D . . . .
C20 C 0.2411(7) 0.1791(3) 0.3905(7) 0.075(3) Uani 1 1 d . . . . .
H20A H 0.204967 0.189743 0.342459 0.113 Uiso 1 1 calc R U . . .
H20B H 0.206174 0.181014 0.445684 0.113 Uiso 1 1 calc R U . . .
H20C H 0.253304 0.153713 0.377571 0.113 Uiso 1 1 calc R U . . .
C30 C 0.2497(7) 0.1927(3) 0.0754(7) 0.073(3) Uani 1 1 d . . . . .
H30A H 0.280131 0.170420 0.056215 0.110 Uiso 1 1 calc R U . . .
H30B H 0.211625 0.202141 0.027211 0.110 Uiso 1 1 calc R U . . .
H30C H 0.210332 0.187583 0.126425 0.110 Uiso 1 1 calc R U . . .
C3 C 0.6506(9) 0.2570(3) 0.1504(9) 0.082(3) Uani 1 1 d . . . . .
C50 C 0.3949(8) 0.5479(3) 0.7200(7) 0.074(3) Uani 1 1 d . . . . .
H50A H 0.332114 0.546148 0.696150 0.110 Uiso 1 1 calc R U . . .
H50B H 0.419083 0.572202 0.710108 0.110 Uiso 1 1 calc R U . . .
H50C H 0.393706 0.542830 0.783381 0.110 Uiso 1 1 calc R U . . .
C26 C 0.4651(10) 0.3047(3) 0.0919(8) 0.087(3) Uani 1 1 d . . . . .
H26A H 0.476102 0.316438 0.148730 0.130 Uiso 1 1 calc R U . . .
H26B H 0.425221 0.319937 0.055489 0.130 Uiso 1 1 calc R U . . .
H26C H 0.524291 0.300881 0.061803 0.130 Uiso 1 1 calc R U . . .
C51 C 0.5012(10) 0.3557(3) 0.8331(8) 0.097(5) Uani 1 1 d . . . . .
H51A H 0.499292 0.341222 0.779214 0.146 Uiso 1 1 calc R U . . .
H51B H 0.481105 0.341016 0.883188 0.146 Uiso 1 1 calc R U . . .
H51C H 0.564513 0.364182 0.843287 0.146 Uiso 1 1 calc R U . . .
B2 B 1.1702(6) 0.3678(3) 0.2030(7) 0.049(2) Uani 1 1 d . . . . .
C40 C 1.1746(8) 0.3436(3) -0.0006(6) 0.078(3) Uani 1 1 d . . . . .
H40A H 1.214337 0.364636 -0.010636 0.118 Uiso 1 1 calc R U . . .
H40B H 1.156786 0.333147 -0.057342 0.118 Uiso 1 1 calc R U . . .
H40C H 1.208359 0.325677 0.034142 0.118 Uiso 1 1 calc R U . . .
C21 C 0.7393(8) 0.1663(4) 0.1822(9) 0.096(4) Uani 1 1 d . . . . .
H21A H 0.742416 0.191740 0.165006 0.144 Uiso 1 1 calc R U . . .
H21B H 0.763774 0.151315 0.134547 0.144 Uiso 1 1 calc R U . . .
H21C H 0.776078 0.162546 0.235649 0.144 Uiso 1 1 calc R U . . .
C36 C 0.8401(8) 0.3779(3) 0.0946(7) 0.080(3) Uani 1 1 d . . . . .
H36A H 0.808444 0.355777 0.112650 0.120 Uiso 1 1 calc R U . . .
H36B H 0.817738 0.385330 0.036415 0.120 Uiso 1 1 calc R U . . .
H36C H 0.827391 0.397023 0.137462 0.120 Uiso 1 1 calc R U . . .
C55 C 0.2543(9) 0.4559(4) 0.8884(7) 0.100(5) Uani 1 1 d . . . . .
H55A H 0.262609 0.480278 0.865071 0.150 Uiso 1 1 calc R U . . .
H55B H 0.258602 0.456415 0.952780 0.150 Uiso 1 1 calc R U . . .
H55C H 0.193366 0.446729 0.870957 0.150 Uiso 1 1 calc R U . . .
C25 C 0.4256(9) 0.0978(3) 0.2161(11) 0.103(5) Uani 1 1 d . . . . .
H25A H 0.393582 0.099189 0.272888 0.154 Uiso 1 1 calc R U . . .
H25B H 0.452388 0.073771 0.208773 0.154 Uiso 1 1 calc R U . . .
H25C H 0.381386 0.102436 0.168413 0.154 Uiso 1 1 calc R U . . .
H2 H 1.229(5) 0.3543(19) 0.175(4) 0.031(18) Uiso 1 1 d . . . . .
H3 H 0.294(4) 0.4850(15) 0.724(4) 0.033(18) Uiso 1 1 d D . . . .
H1 H 0.327(5) 0.167(2) 0.226(5) 0.037(19) 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
W3 C13 1.822(8) . ?
W3 C14 1.967(9) . ?
W3 C15 2.007(13) . ?
W3 N17 2.204(6) . ?
W3 N15 2.230(6) . ?
W3 N13 2.289(6) . ?
W2 C10 1.822(8) . ?
W2 C11 1.986(10) . ?
W2 C12 2.018(8) . ?
W2 N11 2.213(6) . ?
W2 N9 2.215(7) . ?
W2 N7 2.307(6) . ?
W1 C1 1.832(9) . ?
W1 C2 1.945(13) . ?
W1 C3 1.984(11) . ?
W1 N3 2.199(7) . ?
W1 N5 2.204(7) . ?
W1 N1 2.281(7) . ?
O4 C12 1.131(9) . ?
N15 C57 1.323(9) . ?
N15 N16 1.364(8) . ?
N18 C49 1.357(10) . ?
N18 N17 1.371(9) . ?
N18 B3 1.535(11) . ?
N16 C59 1.354(10) . ?
N16 B3 1.555(11) . ?
N10 N9 1.369(8) . ?
N10 C44 1.372(11) . ?
N10 B2 1.551(11) . ?
N9 C42 1.327(10) . ?
N17 C47 1.333(10) . ?
N8 C34 1.337(10) . ?
N8 N7 1.391(8) . ?
N8 B2 1.532(11) . ?
N7 C32 1.330(10) . ?
N14 C54 1.362(10) . ?
N14 N13 1.381(9) . ?
N14 B3 1.533(12) . ?
N11 C37 1.362(11) . ?
N11 N12 1.369(9) . ?
N2 C24 1.349(10) . ?
N2 N1 1.388(9) . ?
N2 B1 1.556(11) . ?
O3 C11 1.155(11) . ?
N6 C29 1.334(12) . ?
N6 N5 1.380(10) . ?
N6 B1 1.533(12) . ?
N4 C19 1.367(10) . ?
N4 N3 1.379(9) . ?
N4 B1 1.541(11) . ?
O6 C14 1.165(11) . ?
N1 C22 1.357(11) . ?
N13 C52 1.321(11) . ?
N3 C17 1.322(10) . ?
N12 C39 1.346(11) . ?
N12 B2 1.528(13) . ?
N5 C27 1.322(12) . ?
C8 C7 1.393(10) . ?
C8 C9 1.416(10) . ?
C8 C13 1.458(10) . ?
C58 C59 1.378(11) . ?
C58 C57 1.394(11) . ?
C58 H58 0.9300 . ?
C4 C9 1.405(11) . ?
C4 C5 1.406(11) . ?
C4 C1 1.455(11) . ?
C5 C6 1.397(11) . ?
C5 H5 0.9300 . ?
O1 C2 1.168(14) . ?
C59 C60 1.484(11) . ?
C34 C33 1.395(12) . ?
C34 C35 1.509(11) . ?
C48 C49 1.367(13) . ?
C48 C47 1.379(12) . ?
C48 H48 0.9300 . ?
C7 C6 1.410(10) . ?
C7 H7 0.9300 . ?
C49 C50 1.516(13) . ?
C47 C46 1.502(12) . ?
C9 H9 0.9300 . ?
C57 C56 1.487(11) . ?
O2 C3 1.133(13) . ?
C6 C10 1.450(11) . ?
C32 C33 1.390(12) . ?
C32 C31 1.479(11) . ?
O5 C15 1.125(14) . ?
C43 C44 1.367(12) . ?
C43 C42 1.413(13) . ?
C43 H43 0.9300 . ?
C44 C45 1.495(12) . ?
C42 C41 1.502(11) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C33 H33 0.9300 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C27 C28 1.419(16) . ?
C27 C26 1.517(14) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C19 C18 1.341(14) . ?
C19 C20 1.509(13) . ?
C29 C28 1.356(15) . ?
C29 C30 1.489(14) . ?
C23 C24 1.363(14) . ?
C23 C22 1.374(14) . ?
C23 H23 0.9300 . ?
C37 C38 1.399(13) . ?
C37 C36 1.462(14) . ?
C39 C38 1.376(14) . ?
C39 C40 1.497(12) . ?
C52 C53 1.391(13) . ?
C52 C51 1.497(13) . ?
C54 C53 1.386(14) . ?
C54 C55 1.504(13) . ?
B1 H1 1.11(8) . ?
C17 C18 1.408(14) . ?
C17 C16 1.504(14) . ?
C53 H53 0.9300 . ?
C28 H28 0.9300 . ?
C38 H38 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C22 C21 1.493(14) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C18 H18 0.9300 . ?
C24 C25 1.513(14) . ?
B3 H3 1.09(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
B2 H2 1.06(7) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
C13 W3 C14 81.8(3) . . ?
C13 W3 C15 83.4(4) . . ?
C14 W3 C15 88.8(4) . . ?
C13 W3 N17 108.0(3) . . ?
C14 W3 N17 169.7(3) . . ?
C15 W3 N17 95.2(4) . . ?
C13 W3 N15 104.7(3) . . ?
C14 W3 N15 94.2(3) . . ?
C15 W3 N15 171.7(3) . . ?
N17 W3 N15 80.6(2) . . ?
C13 W3 N13 167.3(3) . . ?
C14 W3 N13 87.6(3) . . ?
C15 W3 N13 89.5(3) . . ?
N17 W3 N13 83.0(2) . . ?
N15 W3 N13 82.9(2) . . ?
C10 W2 C11 86.0(4) . . ?
C10 W2 C12 83.1(3) . . ?
C11 W2 C12 87.9(3) . . ?
C10 W2 N11 102.6(3) . . ?
C11 W2 N11 92.3(3) . . ?
C12 W2 N11 174.3(3) . . ?
C10 W2 N9 103.2(3) . . ?
C11 W2 N9 170.2(3) . . ?
C12 W2 N9 96.1(3) . . ?
N11 W2 N9 82.8(3) . . ?
C10 W2 N7 174.6(3) . . ?
C11 W2 N7 90.7(3) . . ?
C12 W2 N7 92.5(3) . . ?
N11 W2 N7 81.8(2) . . ?
N9 W2 N7 80.3(2) . . ?
C1 W1 C2 83.3(5) . . ?
C1 W1 C3 85.5(4) . . ?
C2 W1 C3 89.8(5) . . ?
C1 W1 N3 101.5(3) . . ?
C2 W1 N3 97.0(4) . . ?
C3 W1 N3 170.8(4) . . ?
C1 W1 N5 106.9(4) . . ?
C2 W1 N5 169.7(4) . . ?
C3 W1 N5 89.8(4) . . ?
N3 W1 N5 82.5(3) . . ?
C1 W1 N1 169.9(4) . . ?
C2 W1 N1 86.7(4) . . ?
C3 W1 N1 92.9(4) . . ?
N3 W1 N1 81.2(2) . . ?
N5 W1 N1 83.0(3) . . ?
C57 N15 N16 108.3(6) . . ?
C57 N15 W3 131.3(5) . . ?
N16 N15 W3 120.4(5) . . ?
C49 N18 N17 108.8(6) . . ?
C49 N18 B3 129.4(7) . . ?
N17 N18 B3 121.7(6) . . ?
C59 N16 N15 109.2(6) . . ?
C59 N16 B3 129.9(6) . . ?
N15 N16 B3 120.9(6) . . ?
N9 N10 C44 109.1(7) . . ?
N9 N10 B2 119.8(6) . . ?
C44 N10 B2 130.8(7) . . ?
C42 N9 N10 107.6(7) . . ?
C42 N9 W2 131.1(5) . . ?
N10 N9 W2 121.3(5) . . ?
C47 N17 N18 107.0(6) . . ?
C47 N17 W3 132.9(6) . . ?
N18 N17 W3 120.0(5) . . ?
C34 N8 N7 108.8(6) . . ?
C34 N8 B2 130.9(7) . . ?
N7 N8 B2 120.2(6) . . ?
C32 N7 N8 107.3(6) . . ?
C32 N7 W2 134.0(5) . . ?
N8 N7 W2 118.6(4) . . ?
C54 N14 N13 109.2(7) . . ?
C54 N14 B3 130.3(7) . . ?
N13 N14 B3 120.5(6) . . ?
C37 N11 N12 106.8(7) . . ?
C37 N11 W2 130.8(6) . . ?
N12 N11 W2 121.8(5) . . ?
C24 N2 N1 109.8(7) . . ?
C24 N2 B1 129.6(7) . . ?
N1 N2 B1 120.6(6) . . ?
C29 N6 N5 109.2(8) . . ?
C29 N6 B1 129.9(8) . . ?
N5 N6 B1 120.8(7) . . ?
C19 N4 N3 107.9(7) . . ?
C19 N4 B1 131.7(7) . . ?
N3 N4 B1 120.1(6) . . ?
C22 N1 N2 105.7(7) . . ?
C22 N1 W1 134.6(6) . . ?
N2 N1 W1 117.8(5) . . ?
C52 N13 N14 107.1(6) . . ?
C52 N13 W3 133.8(6) . . ?
N14 N13 W3 119.0(5) . . ?
C17 N3 N4 107.2(7) . . ?
C17 N3 W1 131.0(6) . . ?
N4 N3 W1 120.0(5) . . ?
C39 N12 N11 110.4(8) . . ?
C39 N12 B2 129.8(7) . . ?
N11 N12 B2 119.7(6) . . ?
C27 N5 N6 106.3(7) . . ?
C27 N5 W1 132.6(7) . . ?
N6 N5 W1 120.0(5) . . ?
C7 C8 C9 118.7(7) . . ?
C7 C8 C13 123.4(7) . . ?
C9 C8 C13 117.9(7) . . ?
C8 C13 W3 164.9(6) . . ?
C59 C58 C57 106.8(7) . . ?
C59 C58 H58 126.6 . . ?
C57 C58 H58 126.6 . . ?
C9 C4 C5 119.2(7) . . ?
C9 C4 C1 120.0(7) . . ?
C5 C4 C1 120.7(7) . . ?
C6 C5 C4 120.9(7) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
N16 C59 C58 107.1(7) . . ?
N16 C59 C60 123.2(7) . . ?
C58 C59 C60 129.7(8) . . ?
N8 C34 C33 108.4(7) . . ?
N8 C34 C35 122.9(8) . . ?
C33 C34 C35 128.7(8) . . ?
C49 C48 C47 106.3(7) . . ?
C49 C48 H48 126.9 . . ?
C47 C48 H48 126.9 . . ?
C8 C7 C6 121.4(7) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
N18 C49 C48 108.1(8) . . ?
N18 C49 C50 121.9(8) . . ?
C48 C49 C50 130.0(8) . . ?
N17 C47 C48 109.9(8) . . ?
N17 C47 C46 121.2(7) . . ?
C48 C47 C46 128.9(8) . . ?
O4 C12 W2 174.7(7) . . ?
C4 C9 C8 120.7(7) . . ?
C4 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
N15 C57 C58 108.6(7) . . ?
N15 C57 C56 122.7(7) . . ?
C58 C57 C56 128.7(7) . . ?
O6 C14 W3 177.8(7) . . ?
C5 C6 C7 119.0(7) . . ?
C5 C6 C10 120.1(7) . . ?
C7 C6 C10 120.9(7) . . ?
N7 C32 C33 109.8(7) . . ?
N7 C32 C31 123.4(8) . . ?
C33 C32 C31 126.7(8) . . ?
O3 C11 W2 178.4(8) . . ?
C44 C43 C42 105.9(8) . . ?
C44 C43 H43 127.1 . . ?
C42 C43 H43 127.1 . . ?
C43 C44 N10 107.9(8) . . ?
C43 C44 C45 128.8(9) . . ?
N10 C44 C45 123.2(8) . . ?
N9 C42 C43 109.6(7) . . ?
N9 C42 C41 123.9(8) . . ?
C43 C42 C41 126.5(8) . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C57 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C6 C10 W2 174.3(7) . . ?
C32 C33 C34 105.6(7) . . ?
C32 C33 H33 127.2 . . ?
C34 C33 H33 127.2 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C4 C1 W1 166.7(8) . . ?
N5 C27 C28 110.3(9) . . ?
N5 C27 C26 122.3(10) . . ?
C28 C27 C26 127.3(10) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
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 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C18 C19 N4 109.3(8) . . ?
C18 C19 C20 130.5(8) . . ?
N4 C19 C20 120.2(9) . . ?
N6 C29 C28 109.9(10) . . ?
N6 C29 C30 123.0(10) . . ?
C28 C29 C30 127.1(10) . . ?
C24 C23 C22 107.9(8) . . ?
C24 C23 H23 126.1 . . ?
C22 C23 H23 126.1 . . ?
N11 C37 C38 108.1(9) . . ?
N11 C37 C36 122.4(8) . . ?
C38 C37 C36 129.4(9) . . ?
N12 C39 C38 107.4(8) . . ?
N12 C39 C40 123.6(9) . . ?
C38 C39 C40 129.0(9) . . ?
N13 C52 C53 110.5(8) . . ?
N13 C52 C51 124.0(8) . . ?
C53 C52 C51 125.4(9) . . ?
N14 C54 C53 107.4(8) . . ?
N14 C54 C55 121.8(9) . . ?
C53 C54 C55 130.8(9) . . ?
N6 B1 N4 106.6(6) . . ?
N6 B1 N2 109.8(7) . . ?
N4 B1 N2 107.6(7) . . ?
N6 B1 H1 105(4) . . ?
N4 B1 H1 111(4) . . ?
N2 B1 H1 116(4) . . ?
N3 C17 C18 109.8(9) . . ?
N3 C17 C16 122.1(9) . . ?
C18 C17 C16 127.8(8) . . ?
C54 C53 C52 105.8(8) . . ?
C54 C53 H53 127.1 . . ?
C52 C53 H53 127.1 . . ?
C29 C28 C27 104.2(10) . . ?
C29 C28 H28 127.9 . . ?
C27 C28 H28 127.9 . . ?
C39 C38 C37 107.2(8) . . ?
C39 C38 H38 126.4 . . ?
C37 C38 H38 126.4 . . ?
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 . . ?
O5 C15 W3 177.7(11) . . ?
N1 C22 C23 109.2(8) . . ?
N1 C22 C21 121.6(10) . . ?
C23 C22 C21 129.1(9) . . ?
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 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C19 C18 C17 105.7(8) . . ?
C19 C18 H18 127.1 . . ?
C17 C18 H18 127.1 . . ?
N2 C24 C23 107.4(9) . . ?
N2 C24 C25 123.1(9) . . ?
C23 C24 C25 129.5(9) . . ?
O1 C2 W1 175.8(11) . . ?
N14 B3 N18 109.6(7) . . ?
N14 B3 N16 108.5(7) . . ?
N18 B3 N16 107.7(6) . . ?
N14 B3 H3 109(4) . . ?
N18 B3 H3 109(4) . . ?
N16 B3 H3 113(4) . . ?
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 . . ?
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 . . ?
O2 C3 W1 176.7(12) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N12 B2 N8 109.8(7) . . ?
N12 B2 N10 109.3(7) . . ?
N8 B2 N10 108.7(6) . . ?
N12 B2 H2 108(4) . . ?
N8 B2 H2 116(4) . . ?
N10 B2 H2 104(4) . . ?
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 . . ?
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 . . ?
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 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
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 . . ?

_refine_diff_density_max         1.306
_refine_diff_density_min         -4.274
_refine_diff_density_rms         0.153


