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

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

data_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 1908155'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2019-05-28 deposited with the CCDC.	2019-06-04 downloaded from the CCDC.
;


loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 381.9 70.0 ?
2 0.500 0.500 1.000 381.9 70.0 ?

_smtbx_masks_special_details     
;
A highly diffuse benzene was located over a special position and could not be modelled by disordered components.
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'0.775(C18 H26 B Cl N6 O4 P W), 0.225(C18 H24 B Cl N6 O2 W), 1.5(C6 H6)'
_chemical_formula_sum            'C27 H34.55 B Cl N6 O3.55 P0.775 W'
_chemical_formula_weight         753.24

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   14.3645(2)
_cell_length_b                   15.7367(2)
_cell_length_c                   16.4046(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.079(2)
_cell_angle_gamma                90
_cell_volume                     3358.66(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    11037
_cell_measurement_theta_min      5.4780
_cell_measurement_theta_max      71.5220

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             1495
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    7.760
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.54269
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_reflns_number            17850
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.092
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_full        66.593
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5925
_reflns_number_gt                5627
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2016/6 (Sheldrick, 2016)'
_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)+(0.0779P)²+7.8965P] 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         5925
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1209
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
W W 0.76713(2) 0.36713(2) 0.73581(2) 0.03014(11) Uani 1 1 d . . . . .
Cl Cl 0.90075(11) 0.45263(8) 0.72599(9) 0.0490(3) Uani 1 1 d . . . A 1
N6 N 0.8050(3) 0.1887(3) 0.6692(3) 0.0336(8) Uani 1 1 d . . . . .
N5 N 0.7983(3) 0.2743(2) 0.6481(3) 0.0339(8) Uani 1 1 d . . . . .
N1 N 0.8918(3) 0.2936(2) 0.8434(2) 0.0289(8) Uani 1 1 d . . . . .
N2 N 0.8939(3) 0.2062(2) 0.8356(2) 0.0296(8) Uani 1 1 d . . . . .
N3 N 0.6774(3) 0.2668(2) 0.7601(3) 0.0344(8) Uani 1 1 d . . . . .
O1 O 0.7589(3) 0.4864(3) 0.8814(3) 0.0594(11) Uani 1 1 d . . . . .
N4 N 0.7046(3) 0.1833(3) 0.7624(3) 0.0331(8) Uani 1 1 d . . . . .
C1 C 0.7611(4) 0.4428(3) 0.8354(3) 0.0330(10) Uani 1 1 d . . . . .
O2 O 0.6052(4) 0.5209(3) 0.6999(3) 0.0610(11) Uani 1 1 d . . . . .
H2 H 0.545867 0.524743 0.661418 0.092 Uiso 1 1 calc R U . . .
C3 C 0.6414(4) 0.4022(4) 0.6206(3) 0.0442(12) Uani 1 1 d . . . . .
H3 H 0.603134 0.388942 0.560220 0.053 Uiso 0.225(7) 1 calc R U P B 2
C12 C 1.0289(4) 0.2418(3) 0.9595(3) 0.0423(11) Uani 1 1 d . . . . .
H12 H 1.088938 0.238740 1.012355 0.051 Uiso 1 1 calc R U . . .
C13 C 0.9767(4) 0.1755(3) 0.9060(3) 0.0366(10) Uani 1 1 d . . . . .
C10 C 0.9984(4) 0.4035(4) 0.9537(4) 0.0463(13) Uani 1 1 d . . . . .
H10A H 0.985243 0.441486 0.904241 0.069 Uiso 1 1 calc R U . . .
H10B H 1.069466 0.407285 0.995452 0.069 Uiso 1 1 calc R U . . .
H10C H 0.955993 0.418844 0.983509 0.069 Uiso 1 1 calc R U . . .
C23 C 0.8150(5) 0.1436(3) 0.6034(4) 0.0428(12) Uani 1 1 d . . . . .
C2 C 0.6484(5) 0.4539(4) 0.6840(4) 0.0510(14) Uani 1 1 d . . . . .
C11 C 0.9744(4) 0.3144(3) 0.9193(3) 0.0340(10) Uani 1 1 d . . . . .
C18 C 0.6358(5) 0.1338(3) 0.7738(4) 0.0464(14) Uani 1 1 d . . . . .
C22 C 0.8135(5) 0.1994(4) 0.5390(3) 0.0478(13) Uani 1 1 d . . . . .
H22 H 0.817727 0.185665 0.485523 0.057 Uiso 1 1 calc R U . . .
C21 C 0.8043(4) 0.2801(4) 0.5684(3) 0.0427(12) Uani 1 1 d . . . . .
C14 C 1.0020(5) 0.0824(4) 0.9178(4) 0.0542(15) Uani 1 1 d . . . . .
H14A H 0.945911 0.051827 0.921127 0.081 Uiso 1 1 calc R U . . .
H14B H 1.063023 0.073835 0.972333 0.081 Uiso 1 1 calc R U . . .
H14C H 1.013328 0.062112 0.867561 0.081 Uiso 1 1 calc R U . . .
C16 C 0.5894(4) 0.2684(4) 0.7705(4) 0.0459(12) Uani 1 1 d . . . . .
C20 C 0.8044(6) 0.3622(4) 0.5230(4) 0.0543(16) Uani 1 1 d . . . . .
H20A H 0.760889 0.402210 0.534434 0.081 Uiso 1 1 calc R U . . .
H20B H 0.779199 0.353068 0.459381 0.081 Uiso 1 1 calc R U . . .
H20C H 0.873184 0.384132 0.546114 0.081 Uiso 1 1 calc R U . . .
B B 0.8071(4) 0.1595(4) 0.7591(4) 0.0330(11) Uani 1 1 d . . . . .
C19 C 0.6443(5) 0.0387(4) 0.7807(5) 0.0622(17) Uani 1 1 d . . . . .
H19A H 0.643079 0.015964 0.725947 0.093 Uiso 1 1 calc R U . . .
H19B H 0.587699 0.016110 0.790264 0.093 Uiso 1 1 calc R U . . .
H19C H 0.707741 0.023332 0.830273 0.093 Uiso 1 1 calc R U . . .
C17 C 0.5613(5) 0.1850(4) 0.7774(5) 0.0563(15) Uani 1 1 d . . . . .
H17 H 0.502588 0.167561 0.783387 0.068 Uiso 1 1 calc R U . . .
C15 C 0.5319(5) 0.3469(5) 0.7694(6) 0.0650(18) Uani 1 1 d . . . . .
H15A H 0.578890 0.389595 0.805705 0.097 Uiso 1 1 calc R U . . .
H15B H 0.482564 0.334819 0.793084 0.097 Uiso 1 1 calc R U . . .
H15C H 0.496820 0.367111 0.708682 0.097 Uiso 1 1 calc R U . . .
C24 C 0.8272(6) 0.0489(4) 0.6086(4) 0.0566(16) Uani 1 1 d . . . . .
H24A H 0.890434 0.034200 0.658758 0.085 Uiso 1 1 calc R U . . .
H24B H 0.828235 0.028077 0.554037 0.085 Uiso 1 1 calc R U . . .
H24C H 0.770643 0.023695 0.616496 0.085 Uiso 1 1 calc R U . . .
C50 C 0.9231(4) 0.7842(4) 0.7762(4) 0.089(3) Uani 1 1 d G . . . .
H50 H 0.979766 0.802904 0.767749 0.107 Uiso 1 1 calc R U . . .
C52 C 0.9046(4) 0.6976(4) 0.7778(4) 0.088(3) Uani 1 1 d G . . . .
H52 H 0.948924 0.658448 0.770423 0.106 Uiso 1 1 calc R U . . .
C55 C 0.8199(5) 0.6696(3) 0.7904(4) 0.087(3) Uani 1 1 d G . . . .
H55 H 0.807489 0.611669 0.791444 0.104 Uiso 1 1 calc R U . . .
C51 C 0.7536(4) 0.7281(5) 0.8014(4) 0.096(3) Uani 1 1 d G . . . .
H51 H 0.696895 0.709344 0.809793 0.115 Uiso 1 1 calc R U . . .
C53 C 0.7721(5) 0.8146(4) 0.7998(5) 0.107(3) Uani 1 1 d G . . . .
H53 H 0.727735 0.853800 0.807120 0.129 Uiso 1 1 calc R U . . .
C54 C 0.8568(5) 0.8427(3) 0.7872(5) 0.105(4) Uani 1 1 d G . . . .
H54 H 0.869170 0.900582 0.786098 0.126 Uiso 1 1 calc R U . . .
O3 O 0.4581(6) 0.3422(7) 0.5204(5) 0.107(3) Uani 0.775(7) 1 d . . P B 1
P1 P 0.55737(17) 0.37082(12) 0.51260(13) 0.0489(7) Uani 0.775(7) 1 d . . P B 1
O4 O 0.5434(4) 0.4359(4) 0.4432(3) 0.0516(15) Uani 0.775(7) 1 d . . P B 1
H H 0.821(4) 0.091(3) 0.771(3) 0.027(12) Uiso 1 1 d . . . . .
H1 H 0.568(4) 0.289(3) 0.490(3) 0.005(11) Uiso 0.775(7) 1 d . . P . .


_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
W C1 2.054(5) . ?
W C3 2.061(5) . ?
W C2 2.065(5) . ?
W N3 2.180(4) . ?
W N5 2.224(4) . ?
W N1 2.232(4) . ?
W Cl 2.4045(14) . ?
N6 C23 1.349(7) . ?
N6 N5 1.383(6) . ?
N6 B 1.533(7) . ?
N5 C21 1.351(6) . ?
N1 C11 1.345(6) . ?
N1 N2 1.383(5) . ?
N2 C13 1.348(6) . ?
N2 B 1.530(7) . ?
N3 C16 1.345(7) . ?
N3 N4 1.366(6) . ?
O1 C1 1.029(6) . ?
N4 C18 1.333(7) . ?
N4 B 1.543(7) . ?
O2 C2 1.305(7) . ?
O2 H2 0.8200 . ?
C3 C2 1.290(9) . ?
C3 P1 1.740(5) . ?
C3 H3 0.9300 . ?
C12 C13 1.365(7) . ?
C12 C11 1.384(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.501(7) . ?
C10 C11 1.497(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C23 C22 1.367(8) . ?
C23 C24 1.499(8) . ?
C18 C17 1.361(9) . ?
C18 C19 1.501(8) . ?
C22 C21 1.384(8) . ?
C22 H22 0.9300 . ?
C21 C20 1.491(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 C17 1.392(9) . ?
C16 C15 1.482(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
B H 1.10(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C17 H17 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C50 C52 1.3900 . ?
C50 C54 1.3900 . ?
C50 H50 0.9300 . ?
C52 C55 1.3900 . ?
C52 H52 0.9300 . ?
C55 C51 1.3900 . ?
C55 H55 0.9300 . ?
C51 C53 1.3900 . ?
C51 H51 0.9300 . ?
C53 C54 1.3900 . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
O3 P1 1.552(9) . ?
P1 O4 1.481(5) . ?
P1 H1 1.36(5) . ?

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 W C3 105.0(2) . . ?
C1 W C2 68.8(2) . . ?
C3 W C2 36.4(2) . . ?
C1 W N3 92.68(18) . . ?
C3 W N3 90.3(2) . . ?
C2 W N3 96.1(2) . . ?
C1 W N5 169.54(16) . . ?
C3 W N5 85.48(19) . . ?
C2 W N5 121.7(2) . . ?
N3 W N5 86.50(15) . . ?
C1 W N1 87.79(15) . . ?
C3 W N1 164.1(2) . . ?
C2 W N1 156.0(2) . . ?
N3 W N1 79.52(14) . . ?
N5 W N1 81.80(14) . . ?
C1 W Cl 91.91(15) . . ?
C3 W Cl 101.72(17) . . ?
C2 W Cl 98.36(19) . . ?
N3 W Cl 165.57(11) . . ?
N5 W Cl 86.51(11) . . ?
N1 W Cl 87.00(10) . . ?
C23 N6 N5 109.4(4) . . ?
C23 N6 B 130.2(4) . . ?
N5 N6 B 120.2(4) . . ?
C21 N5 N6 106.3(4) . . ?
C21 N5 W 134.1(3) . . ?
N6 N5 W 119.3(3) . . ?
C11 N1 N2 106.4(4) . . ?
C11 N1 W 134.6(3) . . ?
N2 N1 W 118.9(3) . . ?
C13 N2 N1 108.9(4) . . ?
C13 N2 B 130.3(4) . . ?
N1 N2 B 120.7(4) . . ?
C16 N3 N4 106.7(4) . . ?
C16 N3 W 132.0(4) . . ?
N4 N3 W 121.2(3) . . ?
C18 N4 N3 110.2(4) . . ?
C18 N4 B 129.7(5) . . ?
N3 N4 B 119.9(4) . . ?
O1 C1 W 173.7(5) . . ?
C2 O2 H2 109.5 . . ?
C2 C3 P1 141.6(5) . . ?
C2 C3 W 72.0(3) . . ?
P1 C3 W 144.9(3) . . ?
C2 C3 H3 144.0 . . ?
W C3 H3 144.0 . . ?
C13 C12 C11 106.2(4) . . ?
C13 C12 H12 126.9 . . ?
C11 C12 H12 126.9 . . ?
N2 C13 C12 108.7(4) . . ?
N2 C13 C14 122.5(5) . . ?
C12 C13 C14 128.7(5) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N6 C23 C22 108.0(5) . . ?
N6 C23 C24 121.8(5) . . ?
C22 C23 C24 130.2(5) . . ?
C3 C2 O2 142.1(5) . . ?
C3 C2 W 71.6(3) . . ?
O2 C2 W 146.3(5) . . ?
N1 C11 C12 109.8(4) . . ?
N1 C11 C10 123.3(4) . . ?
C12 C11 C10 126.9(5) . . ?
N4 C18 C17 107.7(5) . . ?
N4 C18 C19 123.4(6) . . ?
C17 C18 C19 128.9(6) . . ?
C23 C22 C21 107.0(5) . . ?
C23 C22 H22 126.5 . . ?
C21 C22 H22 126.5 . . ?
N5 C21 C22 109.3(5) . . ?
N5 C21 C20 123.7(5) . . ?
C22 C21 C20 127.0(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 . . ?
N3 C16 C17 108.3(5) . . ?
N3 C16 C15 124.3(5) . . ?
C17 C16 C15 127.4(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 . . ?
N2 B N6 108.8(4) . . ?
N2 B N4 108.2(4) . . ?
N6 B N4 109.4(4) . . ?
N2 B H 107(3) . . ?
N6 B H 113(3) . . ?
N4 B H 110(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C17 C16 107.1(5) . . ?
C18 C17 H17 126.5 . . ?
C16 C17 H17 126.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
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 . . ?
C52 C50 C54 120.0 . . ?
C52 C50 H50 120.0 . . ?
C54 C50 H50 120.0 . . ?
C50 C52 C55 120.0 . . ?
C50 C52 H52 120.0 . . ?
C55 C52 H52 120.0 . . ?
C51 C55 C52 120.0 . . ?
C51 C55 H55 120.0 . . ?
C52 C55 H55 120.0 . . ?
C53 C51 C55 120.0 . . ?
C53 C51 H51 120.0 . . ?
C55 C51 H51 120.0 . . ?
C54 C53 C51 120.0 . . ?
C54 C53 H53 120.0 . . ?
C51 C53 H53 120.0 . . ?
C53 C54 C50 120.0 . . ?
C53 C54 H54 120.0 . . ?
C50 C54 H54 120.0 . . ?
O4 P1 O3 115.8(4) . . ?
O4 P1 C3 113.3(3) . . ?
O3 P1 C3 105.3(4) . . ?
O4 P1 H1 116(2) . . ?
O3 P1 H1 88(2) . . ?
C3 P1 H1 116(2) . . ?

_refine_diff_density_max         2.091
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.132



####################################################################### 
# 
# 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_5a
_database_code_depnum_ccdc_archive 'CCDC 1908156'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H39 B N7 O2 P W'
_chemical_formula_sum            'C25 H39 B N7 O2 P W'
_chemical_formula_weight         695.26

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.0365(4)
_cell_length_b                   11.7052(3)
_cell_length_c                   12.2565(3)
_cell_angle_alpha                81.005(2)
_cell_angle_beta                 77.156(3)
_cell_angle_gamma                75.950(3)
_cell_volume                     1488.75(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    10467
_cell_measurement_theta_min      5.5140
_cell_measurement_theta_max      73.5210

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.046
_exptl_absorpt_coefficient_mu    7.968
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72145
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_reflns_number            15374
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.721
_diffrn_reflns_theta_max         73.732
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5970
_reflns_number_gt                5720
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2016/6 (Sheldrick, 2016)'
_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)+(0.0758P)²+1.0794P] 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         5970
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1029
_refine_ls_wR_factor_gt          0.1013
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
W W 0.36587(2) 0.73266(2) 0.28153(2) 0.02584(9) Uani 1 1 d . . . . .
P P 0.28858(9) 0.67160(9) 0.58405(9) 0.0320(2) Uani 1 1 d . . . . .
N3 N 0.4811(3) 0.5749(3) 0.1996(3) 0.0265(6) Uani 1 1 d . . . . .
N5 N 0.5568(3) 0.7749(3) 0.2597(3) 0.0275(7) Uani 1 1 d . . . . .
N4 N 0.5763(3) 0.5848(3) 0.1077(3) 0.0282(6) Uani 1 1 d . . . . .
O2 O 0.1040(4) 0.6765(4) 0.2732(4) 0.0520(9) Uani 1 1 d . . . . .
N6 N 0.6488(3) 0.7464(3) 0.1669(3) 0.0285(6) Uani 1 1 d . . . . .
O1 O 0.2083(4) 0.9764(3) 0.3620(4) 0.0566(10) Uani 1 1 d . . . . .
N1 N 0.3844(3) 0.8155(3) 0.0969(3) 0.0286(7) Uani 1 1 d . . . . .
N2 N 0.5026(3) 0.7973(3) 0.0277(3) 0.0289(6) Uani 1 1 d . . . . .
N7 N 0.1288(3) 0.7225(3) 0.6144(3) 0.0356(7) Uani 1 1 d . . . . .
C3 C 0.1997(4) 0.6948(4) 0.2759(4) 0.0356(9) Uani 1 1 d . . . . .
C2 C 0.2663(5) 0.8907(4) 0.3320(4) 0.0379(9) Uani 1 1 d . . . . .
C22 C 0.6127(4) 0.8132(4) 0.3300(4) 0.0329(8) Uani 1 1 d . . . . .
C17 C 0.4755(4) 0.4601(3) 0.2210(4) 0.0318(8) Uani 1 1 d . . . . .
C18 C 0.5670(4) 0.3962(4) 0.1421(4) 0.0361(9) Uani 1 1 d . . . . .
H18 H 0.582998 0.315101 0.137644 0.043 Uiso 1 1 calc R U . . .
C19 C 0.6285(4) 0.4763(4) 0.0724(4) 0.0329(8) Uani 1 1 d . . . . .
C12 C 0.3067(4) 0.8953(4) 0.0371(4) 0.0355(9) Uani 1 1 d . . . . .
C21 C 0.5421(5) 0.8535(5) 0.4404(4) 0.0454(11) Uani 1 1 d . . . . .
H21A H 0.475435 0.921411 0.428417 0.068 Uiso 1 1 calc R U . . .
H21B H 0.599448 0.874340 0.478614 0.068 Uiso 1 1 calc R U . . .
H21C H 0.505735 0.790869 0.485486 0.068 Uiso 1 1 calc R U . . .
C1 C 0.3302(4) 0.6852(4) 0.4334(4) 0.0322(8) Uani 1 1 d . . . . .
C14 C 0.4981(4) 0.8658(4) -0.0712(4) 0.0338(8) Uani 1 1 d . . . . .
C13 C 0.3748(5) 0.9287(4) -0.0677(4) 0.0386(9) Uani 1 1 d . . . . .
H13 H 0.343453 0.982867 -0.124304 0.046 Uiso 1 1 calc R U . . .
C23 C 0.7423(5) 0.8071(4) 0.2814(4) 0.0392(9) Uani 1 1 d . . . . .
H23 H 0.802770 0.827884 0.312064 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3147(5) 0.5097(4) 0.6149(4) 0.0411(10) Uani 1 1 d . . . . .
H4A H 0.294549 0.489106 0.694788 0.062 Uiso 1 1 calc R U . . .
H4B H 0.402178 0.474735 0.587068 0.062 Uiso 1 1 calc R U . . .
H4C H 0.260966 0.480663 0.578974 0.062 Uiso 1 1 calc R U . . .
C20 C 0.7365(5) 0.4562(4) -0.0255(4) 0.0447(11) Uani 1 1 d . . . . .
H20A H 0.711144 0.501896 -0.092066 0.067 Uiso 1 1 calc R U . . .
H20B H 0.759595 0.373678 -0.036301 0.067 Uiso 1 1 calc R U . . .
H20C H 0.808246 0.480234 -0.011173 0.067 Uiso 1 1 calc R U . . .
C24 C 0.7610(4) 0.7644(4) 0.1797(4) 0.0356(9) Uani 1 1 d . . . . .
C16 C 0.3839(5) 0.4153(4) 0.3170(5) 0.0437(10) Uani 1 1 d . . . . .
H16A H 0.390140 0.442762 0.384937 0.066 Uiso 1 1 calc R U . . .
H16B H 0.403522 0.330311 0.324828 0.066 Uiso 1 1 calc R U . . .
H16C H 0.298941 0.444126 0.303028 0.066 Uiso 1 1 calc R U . . .
C15 C 0.6115(6) 0.8675(5) -0.1633(4) 0.0474(11) Uani 1 1 d . . . . .
H15A H 0.676870 0.889011 -0.135781 0.071 Uiso 1 1 calc R U . . .
H15B H 0.588135 0.924191 -0.224793 0.071 Uiso 1 1 calc R U . . .
H15C H 0.642566 0.790264 -0.188767 0.071 Uiso 1 1 calc R U . . .
C8 C 0.0759(4) 0.8087(4) 0.6975(4) 0.0404(9) Uani 1 1 d . . . . .
H8 H -0.016841 0.825880 0.705507 0.048 Uiso 1 1 calc R U . . .
C11 C 0.1679(5) 0.9375(5) 0.0830(5) 0.0505(12) Uani 1 1 d . . . . .
H11A H 0.129710 0.870442 0.110551 0.076 Uiso 1 1 calc R U . . .
H11B H 0.127213 0.984778 0.024513 0.076 Uiso 1 1 calc R U . . .
H11C H 0.157910 0.984172 0.143518 0.076 Uiso 1 1 calc R U . . .
B B 0.6152(4) 0.7042(4) 0.0669(4) 0.0297(8) Uani 1 1 d . . . . .
C5 C 0.0413(5) 0.6684(5) 0.5757(5) 0.0467(11) Uani 1 1 d . . . . .
H5 H 0.093036 0.616926 0.518994 0.056 Uiso 1 1 calc R U . . .
C25 C 0.8815(5) 0.7371(6) 0.0925(5) 0.0542(13) Uani 1 1 d . . . . .
H25A H 0.901921 0.654285 0.082921 0.081 Uiso 1 1 calc R U . . .
H25B H 0.950066 0.756710 0.116938 0.081 Uiso 1 1 calc R U . . .
H25C H 0.869198 0.782923 0.022130 0.081 Uiso 1 1 calc R U . . .
C9 C 0.1058(7) 0.7596(7) 0.8127(5) 0.0686(19) Uani 1 1 d . . . . .
H9A H 0.071792 0.690024 0.839024 0.103 Uiso 1 1 calc R U . . .
H9B H 0.068277 0.818157 0.864222 0.103 Uiso 1 1 calc R U . . .
H9C H 0.196408 0.739542 0.807764 0.103 Uiso 1 1 calc R U . . .
C6 C -0.0555(6) 0.7603(6) 0.5177(6) 0.0636(17) Uani 1 1 d . . . . .
H6A H -0.119430 0.801623 0.573388 0.095 Uiso 1 1 calc R U . . .
H6B H -0.094774 0.721040 0.476445 0.095 Uiso 1 1 calc R U . . .
H6C H -0.012871 0.815708 0.466922 0.095 Uiso 1 1 calc R U . . .
C10 C 0.1178(7) 0.9242(5) 0.6559(6) 0.0645(17) Uani 1 1 d . . . . .
H10A H 0.208298 0.911254 0.648977 0.097 Uiso 1 1 calc R U . . .
H10B H 0.076244 0.980939 0.708486 0.097 Uiso 1 1 calc R U . . .
H10C H 0.095289 0.953647 0.583835 0.097 Uiso 1 1 calc R U . . .
C7 C -0.0246(6) 0.5894(7) 0.6699(8) 0.078(2) Uani 1 1 d . . . . .
H7A H 0.038279 0.533198 0.705033 0.116 Uiso 1 1 calc R U . . .
H7B H -0.072031 0.547992 0.639056 0.116 Uiso 1 1 calc R U . . .
H7C H -0.081299 0.637425 0.724890 0.116 Uiso 1 1 calc R U . . .
H99 H 0.702(6) 0.700(5) -0.011(5) 0.041(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
W C1 1.840(4) . ?
W C3 2.007(4) . ?
W C2 2.020(4) . ?
W N3 2.215(3) . ?
W N5 2.230(3) . ?
W N1 2.304(3) . ?
P N7 1.694(4) . ?
P C1 1.792(5) . ?
P C4 1.838(4) . ?
N3 C17 1.343(5) . ?
N3 N4 1.371(5) . ?
N5 C22 1.348(5) . ?
N5 N6 1.370(5) . ?
N4 C19 1.356(5) . ?
N4 B 1.537(6) . ?
O2 C3 1.135(6) . ?
N6 C24 1.351(5) . ?
N6 B 1.538(5) . ?
O1 C2 1.118(6) . ?
N1 C12 1.350(5) . ?
N1 N2 1.377(5) . ?
N2 C14 1.348(5) . ?
N2 B 1.551(5) . ?
N7 C5 1.467(6) . ?
N7 C8 1.473(6) . ?
C22 C23 1.411(7) . ?
C22 C21 1.488(7) . ?
C17 C18 1.393(6) . ?
C17 C16 1.488(6) . ?
C18 C19 1.369(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.494(7) . ?
C12 C13 1.388(7) . ?
C12 C11 1.497(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C14 C13 1.375(7) . ?
C14 C15 1.489(7) . ?
C13 H13 0.9300 . ?
C23 C24 1.370(7) . ?
C23 H23 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C24 C25 1.511(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C8 C10 1.510(7) . ?
C8 C9 1.514(7) . ?
C8 H8 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
B H99 1.19(6) . ?
C5 C7 1.528(8) . ?
C5 C6 1.531(7) . ?
C5 H5 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 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 W C3 86.07(18) . . ?
C1 W C2 82.21(18) . . ?
C3 W C2 87.9(2) . . ?
C1 W N3 106.76(15) . . ?
C3 W N3 93.61(16) . . ?
C2 W N3 170.97(16) . . ?
C1 W N5 102.27(15) . . ?
C3 W N5 171.35(16) . . ?
C2 W N5 95.43(17) . . ?
N3 W N5 81.88(12) . . ?
C1 W N1 171.31(15) . . ?
C3 W N1 90.45(16) . . ?
C2 W N1 89.72(16) . . ?
N3 W N1 81.38(12) . . ?
N5 W N1 81.61(12) . . ?
N7 P C1 105.35(19) . . ?
N7 P C4 105.7(2) . . ?
C1 P C4 100.4(2) . . ?
C17 N3 N4 107.2(3) . . ?
C17 N3 W 131.6(3) . . ?
N4 N3 W 121.2(2) . . ?
C22 N5 N6 106.7(3) . . ?
C22 N5 W 132.0(3) . . ?
N6 N5 W 120.8(2) . . ?
C19 N4 N3 109.1(3) . . ?
C19 N4 B 130.3(4) . . ?
N3 N4 B 120.4(3) . . ?
C24 N6 N5 110.1(3) . . ?
C24 N6 B 129.7(4) . . ?
N5 N6 B 120.2(3) . . ?
C12 N1 N2 105.8(3) . . ?
C12 N1 W 134.7(3) . . ?
N2 N1 W 118.8(2) . . ?
C14 N2 N1 110.2(3) . . ?
C14 N2 B 129.8(4) . . ?
N1 N2 B 120.0(3) . . ?
C5 N7 C8 118.7(4) . . ?
C5 N7 P 121.7(3) . . ?
C8 N7 P 118.7(3) . . ?
O2 C3 W 178.1(4) . . ?
O1 C2 W 177.7(5) . . ?
N5 C22 C23 109.1(4) . . ?
N5 C22 C21 122.5(4) . . ?
C23 C22 C21 128.4(4) . . ?
N3 C17 C18 109.2(4) . . ?
N3 C17 C16 122.3(4) . . ?
C18 C17 C16 128.4(4) . . ?
C19 C18 C17 106.4(4) . . ?
C19 C18 H18 126.8 . . ?
C17 C18 H18 126.8 . . ?
N4 C19 C18 108.1(4) . . ?
N4 C19 C20 122.6(4) . . ?
C18 C19 C20 129.3(4) . . ?
N1 C12 C13 110.0(4) . . ?
N1 C12 C11 122.3(4) . . ?
C13 C12 C11 127.7(4) . . ?
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 . . ?
P C1 W 168.0(3) . . ?
N2 C14 C13 107.7(4) . . ?
N2 C14 C15 123.0(4) . . ?
C13 C14 C15 129.3(4) . . ?
C14 C13 C12 106.3(4) . . ?
C14 C13 H13 126.9 . . ?
C12 C13 H13 126.9 . . ?
C24 C23 C22 106.0(4) . . ?
C24 C23 H23 127.0 . . ?
C22 C23 H23 127.0 . . ?
P C4 H4A 109.5 . . ?
P C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C24 C23 108.1(4) . . ?
N6 C24 C25 122.4(4) . . ?
C23 C24 C25 129.5(4) . . ?
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 . . ?
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 . . ?
N7 C8 C10 111.1(4) . . ?
N7 C8 C9 112.4(4) . . ?
C10 C8 C9 111.8(6) . . ?
N7 C8 H8 107.0 . . ?
C10 C8 H8 107.0 . . ?
C9 C8 H8 107.0 . . ?
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 . . ?
N4 B N6 107.7(3) . . ?
N4 B N2 110.3(3) . . ?
N6 B N2 108.8(3) . . ?
N4 B H99 114(3) . . ?
N6 B H99 110(3) . . ?
N2 B H99 106(3) . . ?
N7 C5 C7 112.3(5) . . ?
N7 C5 C6 112.4(4) . . ?
C7 C5 C6 111.4(5) . . ?
N7 C5 H5 106.8 . . ?
C7 C5 H5 106.8 . . ?
C6 C5 H5 106.8 . . ?
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 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

_refine_diff_density_max         2.082
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.137

####################################################################### 
# 
# 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 1908159'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-06-04 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         'C36 H46 B N8 O2 P W'
_chemical_formula_sum            'C36 H46 B N8 O2 P W'
_chemical_formula_weight         848.44

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'
P P 0.1023 0.0942 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   10.8899(4)
_cell_length_b                   11.6332(4)
_cell_length_c                   15.5746(6)
_cell_angle_alpha                83.516(3)
_cell_angle_beta                 84.985(3)
_cell_angle_gamma                77.955(3)
_cell_volume                     1913.13(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    8267
_cell_measurement_theta_min      4.4740
_cell_measurement_theta_max      28.4220

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.069
_exptl_absorpt_coefficient_mu    3.103
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92079
_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 10.3744
_diffrn_reflns_number            16590
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.302
_diffrn_reflns_theta_max         28.748
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7992
_reflns_number_gt                7151
_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)+(0.0233P)²+0.2143P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7992
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0644
_refine_ls_wR_factor_gt          0.0608
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W W 0.28577(2) 0.30808(2) 0.79877(2) 0.02231(5) Uani 1 1 d . . . . .
P P 0.55306(9) 0.13176(7) 0.69886(6) 0.0258(2) Uani 1 1 d . . . . .
N3 N 0.3034(3) 0.4833(2) 0.83399(16) 0.0257(6) Uani 1 1 d . . . . .
N5 N 0.1978(3) 0.4147(2) 0.68574(16) 0.0251(6) Uani 1 1 d . . . . .
N4 N 0.2085(3) 0.5811(2) 0.82011(16) 0.0247(6) Uani 1 1 d . . . . .
O1 O 0.3674(3) 0.1684(2) 0.97536(17) 0.0500(8) Uani 1 1 d . . . . .
O2 O 0.2230(3) 0.0727(2) 0.75157(18) 0.0493(8) Uani 1 1 d . . . . .
N2 N 0.0246(3) 0.4788(2) 0.84733(17) 0.0261(6) Uani 1 1 d . . . . .
N6 N 0.1174(3) 0.5217(2) 0.69426(16) 0.0254(6) Uani 1 1 d . . . . .
N1 N 0.0875(3) 0.3627(2) 0.86142(17) 0.0268(7) Uani 1 1 d . . . . .
N8 N 0.6265(3) 0.2206(2) 0.62373(17) 0.0289(7) Uani 1 1 d . . . . .
C1 C 0.4398(3) 0.2415(3) 0.7517(2) 0.0237(7) Uani 1 1 d . . . . .
C2 C 0.3382(4) 0.2214(3) 0.9109(2) 0.0310(8) Uani 1 1 d . . . . .
N7 N 0.6530(3) 0.0649(2) 0.77351(19) 0.0324(7) Uani 1 1 d . . . . .
C3 C 0.2431(4) 0.1605(3) 0.7692(2) 0.0315(8) Uani 1 1 d . . . . .
C33 C 0.2097(4) 0.3989(3) 0.6009(2) 0.0270(8) Uani 1 1 d . . . . .
C28 C 0.3964(4) 0.5194(3) 0.8676(2) 0.0294(8) Uani 1 1 d . . . . .
C22 C 0.0541(4) 0.1817(3) 0.9540(2) 0.0389(10) Uani 1 1 d . . . . .
H22A H 0.097227 0.137186 0.908179 0.058 Uiso 1 1 calc R U . . .
H22B H -0.019128 0.151007 0.975705 0.058 Uiso 1 1 calc R U . . .
H22C H 0.109190 0.175396 0.999948 0.058 Uiso 1 1 calc R U . . .
C16 C 0.6755(4) 0.3181(3) 0.6467(2) 0.0318(9) Uani 1 1 d . . . . .
C10 C 0.6317(4) 0.2054(3) 0.5340(2) 0.0286(8) Uani 1 1 d . . . . .
B1 B 0.0852(4) 0.5679(3) 0.7841(2) 0.0286(9) Uani 1 1 d . . . . .
H1 H 0.027178 0.644632 0.778784 0.034 Uiso 1 1 calc R U . . .
C23 C 0.0149(4) 0.3095(3) 0.9199(2) 0.0303(8) Uani 1 1 d . . . . .
C29 C 0.3609(4) 0.6408(3) 0.8745(2) 0.0320(9) Uani 1 1 d . . . . .
H29 H 0.408195 0.688298 0.895264 0.038 Uiso 1 1 calc R U . . .
C35 C 0.0831(4) 0.5718(3) 0.6153(2) 0.0305(8) Uani 1 1 d . . . . .
C15 C 0.6506(4) 0.2970(3) 0.4723(2) 0.0364(9) Uani 1 1 d . . . . .
H15 H 0.661622 0.367676 0.490095 0.044 Uiso 1 1 calc R U . . .
C32 C 0.2886(4) 0.2922(3) 0.5655(2) 0.0400(10) Uani 1 1 d . . . . .
H32A H 0.373912 0.284033 0.580297 0.060 Uiso 1 1 calc R U . . .
H32B H 0.285815 0.299997 0.503601 0.060 Uiso 1 1 calc R U . . .
H32C H 0.256949 0.223530 0.589587 0.060 Uiso 1 1 calc R U . . .
C34 C 0.1385(4) 0.4960(3) 0.5556(2) 0.0310(8) Uani 1 1 d . . . . .
H34 H 0.130005 0.507255 0.496151 0.037 Uiso 1 1 calc R U . . .
C30 C 0.2437(4) 0.6761(3) 0.8449(2) 0.0300(9) Uani 1 1 d . . . . .
C24 C -0.0933(4) 0.3894(3) 0.9431(2) 0.0349(9) Uani 1 1 d . . . . .
H24 H -0.159166 0.374051 0.981834 0.042 Uiso 1 1 calc R U . . .
C25 C -0.0838(4) 0.4954(3) 0.8975(2) 0.0290(8) Uani 1 1 d . . . . .
C27 C 0.5141(4) 0.4371(3) 0.8933(2) 0.0400(10) Uani 1 1 d . . . . .
H27A H 0.496061 0.387255 0.944223 0.060 Uiso 1 1 calc R U . . .
H27B H 0.574567 0.481651 0.905108 0.060 Uiso 1 1 calc R U . . .
H27C H 0.547580 0.389308 0.846989 0.060 Uiso 1 1 calc R U . . .
C4 C 0.6664(5) -0.0645(3) 0.7927(3) 0.0453(11) Uani 1 1 d . . . . .
H4 H 0.727529 -0.090169 0.836983 0.054 Uiso 1 1 calc R U . . .
C21 C 0.5983(4) 0.4236(3) 0.6609(2) 0.0401(10) Uani 1 1 d . . . . .
H21 H 0.512254 0.434394 0.655241 0.048 Uiso 1 1 calc R U . . .
C19 C 0.7770(5) 0.4978(4) 0.6932(2) 0.0524(13) Uani 1 1 d . . . . .
H19 H 0.811095 0.558020 0.710028 0.063 Uiso 1 1 calc R U . . .
C7 C 0.7264(4) 0.1231(3) 0.8238(2) 0.0367(9) Uani 1 1 d . . . . .
H7 H 0.708808 0.207234 0.803137 0.044 Uiso 1 1 calc R U . . .
C36 C 0.0001(4) 0.6906(3) 0.6004(2) 0.0425(10) Uani 1 1 d . . . . .
H36A H -0.082449 0.688366 0.626873 0.064 Uiso 1 1 calc R U . . .
H36B H -0.005153 0.712267 0.539295 0.064 Uiso 1 1 calc R U . . .
H36C H 0.034497 0.747714 0.625451 0.064 Uiso 1 1 calc R U . . .
C11 C 0.6159(4) 0.1015(3) 0.5051(2) 0.0405(10) Uani 1 1 d . . . . .
H11 H 0.604035 0.038442 0.545137 0.049 Uiso 1 1 calc R U . . .
C12 C 0.6176(5) 0.0902(4) 0.4175(3) 0.0520(13) Uani 1 1 d . . . . .
H12 H 0.605846 0.019995 0.399289 0.062 Uiso 1 1 calc R U . . .
C26 C -0.1737(4) 0.6108(3) 0.9001(2) 0.0385(9) Uani 1 1 d . . . . .
H26A H -0.127641 0.672915 0.899588 0.058 Uiso 1 1 calc R U . . .
H26B H -0.228155 0.609227 0.951926 0.058 Uiso 1 1 calc R U . . .
H26C H -0.223078 0.624797 0.850457 0.058 Uiso 1 1 calc R U . . .
C9 C 0.6894(5) 0.1137(3) 0.9204(2) 0.0459(11) Uani 1 1 d . . . . .
H9A H 0.600889 0.144615 0.929710 0.069 Uiso 1 1 calc R U . . .
H9B H 0.735776 0.158306 0.948904 0.069 Uiso 1 1 calc R U . . .
H9C H 0.708126 0.032439 0.943549 0.069 Uiso 1 1 calc R U . . .
C14 C 0.6534(5) 0.2846(4) 0.3847(2) 0.0474(11) Uani 1 1 d . . . . .
H14 H 0.666808 0.346524 0.344135 0.057 Uiso 1 1 calc R U . . .
C18 C 0.8538(5) 0.3929(4) 0.6777(2) 0.0481(11) Uani 1 1 d . . . . .
H18 H 0.939759 0.381900 0.683951 0.058 Uiso 1 1 calc R U . . .
C20 C 0.6498(6) 0.5160(4) 0.6842(3) 0.0554(14) Uani 1 1 d . . . . .
H20 H 0.598288 0.588657 0.693509 0.066 Uiso 1 1 calc R U . . .
C17 C 0.8050(4) 0.3041(3) 0.6532(2) 0.0396(10) Uani 1 1 d . . . . .
H17 H 0.858204 0.233629 0.640630 0.048 Uiso 1 1 calc R U . . .
C31 C 0.1590(4) 0.7961(3) 0.8373(2) 0.0423(11) Uani 1 1 d . . . . .
H31A H 0.147814 0.822412 0.777260 0.063 Uiso 1 1 calc R U . . .
H31B H 0.196230 0.850835 0.862808 0.063 Uiso 1 1 calc R U . . .
H31C H 0.078751 0.791683 0.866879 0.063 Uiso 1 1 calc R U . . .
C8 C 0.8673(5) 0.0784(4) 0.8075(3) 0.0581(12) Uani 1 1 d . . . . .
H8A H 0.891375 0.001598 0.838062 0.087 Uiso 1 1 calc R U . . .
H8B H 0.912083 0.131955 0.827620 0.087 Uiso 1 1 calc R U . . .
H8C H 0.887261 0.073519 0.746598 0.087 Uiso 1 1 calc R U . . .
C13 C 0.6361(5) 0.1805(4) 0.3577(3) 0.0522(12) Uani 1 1 d . . . . .
H13 H 0.637249 0.172142 0.298924 0.063 Uiso 1 1 calc R U . . .
C6 C 0.5436(5) -0.0964(4) 0.8300(3) 0.0591(14) Uani 1 1 d . . . . .
H6A H 0.513474 -0.053985 0.879528 0.089 Uiso 1 1 calc R U . . .
H6B H 0.556732 -0.179775 0.847016 0.089 Uiso 1 1 calc R U . . .
H6C H 0.482538 -0.075824 0.787009 0.089 Uiso 1 1 calc R U . . .
C5 C 0.7186(7) -0.1284(4) 0.7133(3) 0.084(2) Uani 1 1 d . . . . .
H5A H 0.660352 -0.105594 0.668609 0.127 Uiso 1 1 calc R U . . .
H5B H 0.730724 -0.212167 0.728347 0.127 Uiso 1 1 calc R U . . .
H5C H 0.797679 -0.107883 0.692727 0.127 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W C1 1.822(4) . ?
W C3 1.981(4) . ?
W C2 1.982(4) . ?
W N5 2.205(3) . ?
W N3 2.219(2) . ?
W N1 2.284(3) . ?
P N7 1.674(3) . ?
P N8 1.728(3) . ?
P C1 1.798(3) . ?
N3 C28 1.341(5) . ?
N3 N4 1.379(4) . ?
N5 C33 1.345(4) . ?
N5 N6 1.377(4) . ?
N4 C30 1.348(4) . ?
N4 B1 1.543(5) . ?
O1 C2 1.150(4) . ?
O2 C3 1.156(4) . ?
N2 C25 1.349(5) . ?
N2 N1 1.384(4) . ?
N2 B1 1.556(5) . ?
N6 C35 1.349(4) . ?
N6 B1 1.540(5) . ?
N1 C23 1.338(4) . ?
N8 C10 1.423(4) . ?
N8 C16 1.441(4) . ?
N7 C7 1.471(5) . ?
N7 C4 1.480(4) . ?
C33 C34 1.388(5) . ?
C33 C32 1.487(5) . ?
C28 C29 1.397(5) . ?
C28 C27 1.486(5) . ?
C22 C23 1.507(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C16 C21 1.364(5) . ?
C16 C17 1.397(6) . ?
C10 C11 1.384(5) . ?
C10 C15 1.388(5) . ?
B1 H1 0.9800 . ?
C23 C24 1.388(5) . ?
C29 C30 1.360(6) . ?
C29 H29 0.9300 . ?
C35 C34 1.367(5) . ?
C35 C36 1.492(5) . ?
C15 C14 1.385(5) . ?
C15 H15 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C34 H34 0.9300 . ?
C30 C31 1.503(5) . ?
C24 C25 1.370(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.490(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C4 C6 1.512(6) . ?
C4 C5 1.521(6) . ?
C4 H4 0.9800 . ?
C21 C20 1.406(5) . ?
C21 H21 0.9300 . ?
C19 C18 1.361(7) . ?
C19 C20 1.374(7) . ?
C19 H19 0.9300 . ?
C7 C9 1.521(5) . ?
C7 C8 1.522(6) . ?
C7 H7 0.9800 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C11 C12 1.385(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.359(6) . ?
C12 H12 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C14 C13 1.380(5) . ?
C14 H14 0.9300 . ?
C18 C17 1.359(5) . ?
C18 H18 0.9300 . ?
C20 H20 0.9300 . ?
C17 H17 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C13 H13 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 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 W C3 81.91(14) . . ?
C1 W C2 87.42(15) . . ?
C3 W C2 87.46(14) . . ?
C1 W N5 101.97(12) . . ?
C3 W N5 93.47(12) . . ?
C2 W N5 170.61(13) . . ?
C1 W N3 106.15(12) . . ?
C3 W N3 171.63(13) . . ?
C2 W N3 95.05(12) . . ?
N5 W N3 82.77(10) . . ?
C1 W N1 171.23(11) . . ?
C3 W N1 90.02(13) . . ?
C2 W N1 88.81(13) . . ?
N5 W N1 81.85(10) . . ?
N3 W N1 82.07(10) . . ?
N7 P N8 109.82(16) . . ?
N7 P C1 106.21(15) . . ?
N8 P C1 100.62(14) . . ?
C28 N3 N4 107.0(3) . . ?
C28 N3 W 132.0(2) . . ?
N4 N3 W 121.0(2) . . ?
C33 N5 N6 106.8(3) . . ?
C33 N5 W 132.0(2) . . ?
N6 N5 W 121.10(18) . . ?
C30 N4 N3 109.2(3) . . ?
C30 N4 B1 131.0(3) . . ?
N3 N4 B1 119.8(2) . . ?
C25 N2 N1 109.6(3) . . ?
C25 N2 B1 130.4(3) . . ?
N1 N2 B1 119.9(3) . . ?
C35 N6 N5 109.2(3) . . ?
C35 N6 B1 130.6(3) . . ?
N5 N6 B1 120.2(3) . . ?
C23 N1 N2 106.1(3) . . ?
C23 N1 W 134.3(2) . . ?
N2 N1 W 119.2(2) . . ?
C10 N8 C16 116.8(3) . . ?
C10 N8 P 120.2(2) . . ?
C16 N8 P 122.8(2) . . ?
P C1 W 156.0(2) . . ?
O1 C2 W 178.0(3) . . ?
C7 N7 C4 116.7(3) . . ?
C7 N7 P 126.2(2) . . ?
C4 N7 P 117.1(3) . . ?
O2 C3 W 177.5(3) . . ?
N5 C33 C34 109.2(3) . . ?
N5 C33 C32 123.1(3) . . ?
C34 C33 C32 127.7(3) . . ?
N3 C28 C29 108.7(3) . . ?
N3 C28 C27 122.5(3) . . ?
C29 C28 C27 128.8(3) . . ?
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 . . ?
C21 C16 C17 119.7(3) . . ?
C21 C16 N8 121.4(4) . . ?
C17 C16 N8 118.9(3) . . ?
C11 C10 C15 117.9(3) . . ?
C11 C10 N8 122.0(3) . . ?
C15 C10 N8 120.1(3) . . ?
N6 B1 N4 108.2(3) . . ?
N6 B1 N2 110.5(3) . . ?
N4 B1 N2 108.7(3) . . ?
N6 B1 H1 109.8 . . ?
N4 B1 H1 109.8 . . ?
N2 B1 H1 109.8 . . ?
N1 C23 C24 110.0(3) . . ?
N1 C23 C22 121.9(3) . . ?
C24 C23 C22 128.1(3) . . ?
C30 C29 C28 106.9(3) . . ?
C30 C29 H29 126.6 . . ?
C28 C29 H29 126.6 . . ?
N6 C35 C34 108.1(3) . . ?
N6 C35 C36 123.4(3) . . ?
C34 C35 C36 128.5(3) . . ?
C14 C15 C10 120.9(3) . . ?
C14 C15 H15 119.5 . . ?
C10 C15 H15 119.5 . . ?
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 . . ?
C35 C34 C33 106.7(3) . . ?
C35 C34 H34 126.7 . . ?
C33 C34 H34 126.7 . . ?
N4 C30 C29 108.2(3) . . ?
N4 C30 C31 121.3(4) . . ?
C29 C30 C31 130.5(3) . . ?
C25 C24 C23 106.4(3) . . ?
C25 C24 H24 126.8 . . ?
C23 C24 H24 126.8 . . ?
N2 C25 C24 107.8(3) . . ?
N2 C25 C26 124.0(3) . . ?
C24 C25 C26 128.2(4) . . ?
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 . . ?
N7 C4 C6 111.2(4) . . ?
N7 C4 C5 111.3(3) . . ?
C6 C4 C5 112.0(4) . . ?
N7 C4 H4 107.4 . . ?
C6 C4 H4 107.4 . . ?
C5 C4 H4 107.4 . . ?
C16 C21 C20 119.5(4) . . ?
C16 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C18 C19 C20 121.0(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
N7 C7 C9 113.5(3) . . ?
N7 C7 C8 111.7(3) . . ?
C9 C7 C8 110.4(4) . . ?
N7 C7 H7 106.9 . . ?
C9 C7 H7 106.9 . . ?
C8 C7 H7 106.9 . . ?
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 . . ?
C10 C11 C12 120.9(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
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 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C14 C15 120.0(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C17 C18 C19 120.0(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C20 C21 119.3(4) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
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 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C13 C14 119.6(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

_refine_diff_density_max         1.388
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.104



####################################################################### 
# 
# 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_5c
_database_code_depnum_ccdc_archive 'CCDC 1908157'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H41 B N7 O2 P W'
_chemical_formula_sum            'C30 H41 B N7 O2 P W'
_chemical_formula_weight         757.33

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           144
_space_group_name_H-M_alt        'P 31'
_space_group_name_Hall           'P 31'

_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'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'

_cell_length_a                   10.6921(2)
_cell_length_b                   10.6921(2)
_cell_length_c                   25.0214(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2477.24(9)
_cell_formula_units_Z            3
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    42135
_cell_measurement_theta_min      4.7410
_cell_measurement_theta_max      73.3590

_exptl_crystal_description       trapezoid
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_F_000             1140
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.061
_exptl_absorpt_coefficient_mu    7.238
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_reflns_number            59289
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         4.776
_diffrn_reflns_theta_max         73.772
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_point_group_measured_fraction_full 0.901
_reflns_number_total             5942
_reflns_number_gt                5930
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_max     0.786
_reflns_Friedel_fraction_full    0.801

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0713P)²+1.8690P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2562 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.026(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5942
_refine_ls_number_parameters     389
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0906
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.046
_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
W W 0.93992(3) 0.56083(3) 0.14239(2) 0.02820(11) Uani 1 1 d . . . . .
P P 0.83435(19) 0.8177(2) 0.10239(9) 0.0349(4) Uani 1 1 d . . . . .
O1 O 1.0603(9) 0.6600(9) 0.0258(3) 0.0571(17) Uani 1 1 d . . . . .
O2 O 0.6527(8) 0.2914(7) 0.1026(3) 0.0571(17) Uani 1 1 d . . . . .
N4 N 0.9751(6) 0.4628(6) 0.2570(2) 0.0288(11) Uani 1 1 d . . . . .
N3 N 0.8799(6) 0.4817(6) 0.2253(2) 0.0271(11) Uani 1 1 d . . . . .
N6 N 1.2080(6) 0.6522(7) 0.2168(3) 0.0313(12) Uani 1 1 d . . . . .
N1 N 1.0334(6) 0.4090(6) 0.1412(2) 0.0279(11) Uani 1 1 d . . . . .
N7 N 0.6683(7) 0.7389(8) 0.0723(3) 0.0400(14) Uani 1 1 d . . . . .
N5 N 1.1470(6) 0.7067(6) 0.1821(3) 0.0306(12) Uani 1 1 d . . . . .
N2 N 1.1007(6) 0.3967(6) 0.1862(2) 0.0278(11) Uani 1 1 d . . . . .
C19 C 1.1442(7) 0.2991(7) 0.1788(4) 0.0357(15) Uani 1 1 d . . . . .
C23 C 0.7782(8) 0.3975(9) 0.3045(3) 0.0381(16) Uani 1 1 d . . . . .
H23 H 0.7110 0.3634 0.3321 0.046 Uiso 1 1 calc R U . . .
C18 C 1.1031(8) 0.2442(8) 0.1277(4) 0.0380(17) Uani 1 1 d . . . . .
H18 H 1.1168 0.1735 0.1116 0.046 Uiso 1 1 calc R U . . .
C24 C 0.9143(8) 0.4126(8) 0.3050(3) 0.0331(14) Uani 1 1 d . . . . .
C17 C 1.0371(8) 0.3162(7) 0.1050(3) 0.0327(14) Uani 1 1 d . . . . .
C15 C 0.8565(9) 0.8837(9) 0.2139(4) 0.0421(17) Uani 1 1 d . . . . .
H15 H 0.8886 0.8180 0.2185 0.050 Uiso 1 1 calc R U . . .
C29 C 1.3427(8) 0.7590(9) 0.2303(4) 0.0407(17) Uani 1 1 d . . . . .
C1 C 0.8654(8) 0.6813(9) 0.1297(3) 0.0396(16) Uani 1 1 d . . . . .
C22 C 0.7622(8) 0.4436(9) 0.2541(3) 0.0339(15) Uani 1 1 d . . . . .
C16 C 0.9766(11) 0.2973(10) 0.0505(4) 0.047(2) Uani 1 1 d . . . . .
H16A H 0.8778 0.2746 0.0527 0.071 Uiso 1 1 calc R U . . .
H16B H 0.9814 0.2201 0.0329 0.071 Uiso 1 1 calc R U . . .
H16C H 1.0314 0.3850 0.0306 0.071 Uiso 1 1 calc R U . . .
C10 C 0.8081(9) 0.8995(8) 0.1636(4) 0.0390(17) Uani 1 1 d . . . . .
C12 C 0.7588(8) 1.0779(9) 0.2002(5) 0.048(2) Uani 1 1 d . . . . .
H12 H 0.7267 1.1437 0.1959 0.058 Uiso 1 1 calc R U . . .
C20 C 1.2176(10) 0.2624(10) 0.2212(4) 0.051(2) Uani 1 1 d . . . . .
H20A H 1.3036 0.3484 0.2323 0.077 Uiso 1 1 calc R U . . .
H20B H 1.2428 0.1940 0.2075 0.077 Uiso 1 1 calc R U . . .
H20C H 1.1540 0.2212 0.2512 0.077 Uiso 1 1 calc R U . . .
C28 C 1.3678(8) 0.8828(8) 0.2056(4) 0.0431(18) Uani 1 1 d . . . . .
H28 H 1.4507 0.9728 0.2084 0.052 Uiso 1 1 calc R U . . .
C13 C 0.8081(10) 1.0607(9) 0.2508(5) 0.051(2) Uani 1 1 d . . . . .
H13 H 0.8073 1.1143 0.2799 0.061 Uiso 1 1 calc R U . . .
C7 C 0.6668(9) 0.7457(10) 0.0138(4) 0.0451(19) Uani 1 1 d . . . . .
H7 H 0.5656 0.6866 0.0029 0.054 Uiso 1 1 calc R U . . .
C14 C 0.8565(10) 0.9661(10) 0.2565(4) 0.049(2) Uani 1 1 d . . . . .
H14 H 0.8901 0.9563 0.2897 0.059 Uiso 1 1 calc R U . . .
C27 C 1.2448(7) 0.8487(7) 0.1751(3) 0.0329(15) Uani 1 1 d . . . . .
C11 C 0.7587(9) 0.9958(10) 0.1571(4) 0.0441(18) Uani 1 1 d . . . . .
H11 H 0.7253 1.0056 0.1240 0.053 Uiso 1 1 calc R U . . .
C26 C 1.2123(10) 0.9436(8) 0.1414(4) 0.0415(18) Uani 1 1 d . . . . .
H26A H 1.1952 0.9087 0.1052 0.062 Uiso 1 1 calc R U . . .
H26B H 1.2929 1.0404 0.1422 0.062 Uiso 1 1 calc R U . . .
H26C H 1.1280 0.9430 0.1549 0.062 Uiso 1 1 calc R U . . .
C9 C 0.7170(11) 0.8966(12) -0.0063(5) 0.066(3) Uani 1 1 d . . . . .
H9A H 0.6686 0.9375 0.0132 0.098 Uiso 1 1 calc R U . . .
H9B H 0.6949 0.8930 -0.0436 0.098 Uiso 1 1 calc R U . . .
H9C H 0.8194 0.9552 -0.0012 0.098 Uiso 1 1 calc R U . . .
C2 C 1.0176(9) 0.6244(9) 0.0677(3) 0.0369(16) Uani 1 1 d . . . . .
C3 C 0.7557(9) 0.3904(9) 0.1149(3) 0.0397(17) Uani 1 1 d . . . . .
C25 C 0.9878(11) 0.3800(11) 0.3488(3) 0.0479(19) Uani 1 1 d . . . . .
H25A H 1.0118 0.3094 0.3367 0.072 Uiso 1 1 calc R U . . .
H25B H 0.9246 0.3429 0.3791 0.072 Uiso 1 1 calc R U . . .
H25C H 1.0744 0.4668 0.3588 0.072 Uiso 1 1 calc R U . . .
C8 C 0.7490(11) 0.6802(15) -0.0130(5) 0.066(3) Uani 1 1 d . . . . .
H8A H 0.8496 0.7363 -0.0040 0.100 Uiso 1 1 calc R U . . .
H8B H 0.7377 0.6803 -0.0510 0.100 Uiso 1 1 calc R U . . .
H8C H 0.7115 0.5828 -0.0007 0.100 Uiso 1 1 calc R U . . .
C21 C 0.6376(9) 0.4554(11) 0.2332(4) 0.048(2) Uani 1 1 d . . . . .
H21A H 0.6689 0.5545 0.2250 0.073 Uiso 1 1 calc R U . . .
H21B H 0.5627 0.4210 0.2597 0.073 Uiso 1 1 calc R U . . .
H21C H 0.6010 0.3981 0.2014 0.073 Uiso 1 1 calc R U . . .
C30 C 1.4401(8) 0.7319(11) 0.2651(4) 0.052(2) Uani 1 1 d . . . . .
H30A H 1.3909 0.6865 0.2976 0.078 Uiso 1 1 calc R U . . .
H30B H 1.5254 0.8220 0.2731 0.078 Uiso 1 1 calc R U . . .
H30C H 1.4667 0.6698 0.2467 0.078 Uiso 1 1 calc R U . . .
C5 C 0.4208(10) 0.6798(13) 0.0954(4) 0.057(2) Uani 1 1 d . . . . .
H5A H 0.4610 0.7796 0.1049 0.085 Uiso 1 1 calc R U . . .
H5B H 0.3422 0.6212 0.1190 0.085 Uiso 1 1 calc R U . . .
H5C H 0.3861 0.6653 0.0593 0.085 Uiso 1 1 calc R U . . .
C4 C 0.5381(9) 0.6368(12) 0.1003(4) 0.056(3) Uani 1 1 d . . . . .
H4 H 0.5626 0.6415 0.1383 0.068 Uiso 1 1 calc R U . . .
B B 1.1220(8) 0.4947(8) 0.2348(3) 0.0292(15) Uani 1 1 d . . . . .
H99 H 1.1758 0.4772 0.2627 0.035 Uiso 1 1 calc R U . . .
C6 C 0.4770(11) 0.4844(13) 0.0831(7) 0.084(5) Uani 1 1 d . . . . .
H6A H 0.4459 0.4747 0.0465 0.125 Uiso 1 1 calc R U . . .
H6B H 0.3961 0.4230 0.1053 0.125 Uiso 1 1 calc R U . . .
H6C H 0.5495 0.4569 0.0862 0.125 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W C1 1.850(9) . ?
W C2 2.020(8) . ?
W C3 2.021(8) . ?
W N5 2.206(6) . ?
W N3 2.210(6) . ?
W N1 2.293(5) . ?
P N7 1.713(7) . ?
P C1 1.786(9) . ?
P C10 1.852(9) . ?
O1 C2 1.129(10) . ?
O2 C3 1.124(11) . ?
N4 C24 1.343(9) . ?
N4 N3 1.383(7) . ?
N4 B 1.535(8) . ?
N3 C22 1.327(9) . ?
N6 C29 1.360(10) . ?
N6 N5 1.379(9) . ?
N6 B 1.528(9) . ?
N1 C17 1.359(9) . ?
N1 N2 1.377(8) . ?
N7 C4 1.450(11) . ?
N7 C7 1.464(11) . ?
N5 C27 1.356(9) . ?
N2 C19 1.351(9) . ?
N2 B 1.546(10) . ?
C19 C18 1.383(12) . ?
C19 C20 1.485(12) . ?
C23 C24 1.382(10) . ?
C23 C22 1.396(11) . ?
C23 H23 0.9300 . ?
C18 C17 1.398(11) . ?
C18 H18 0.9300 . ?
C24 C25 1.487(11) . ?
C17 C16 1.479(12) . ?
C15 C14 1.384(13) . ?
C15 C10 1.403(12) . ?
C15 H15 0.9300 . ?
C29 C28 1.361(13) . ?
C29 C30 1.491(13) . ?
C22 C21 1.494(11) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C10 C11 1.381(12) . ?
C12 C11 1.390(15) . ?
C12 C13 1.418(16) . ?
C12 H12 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C28 C27 1.401(12) . ?
C28 H28 0.9300 . ?
C13 C14 1.355(14) . ?
C13 H13 0.9300 . ?
C7 C9 1.509(14) . ?
C7 C8 1.527(13) . ?
C7 H7 0.9800 . ?
C14 H14 0.9300 . ?
C27 C26 1.490(11) . ?
C11 H11 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C5 C4 1.541(13) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4 C6 1.484(18) . ?
C4 H4 0.9800 . ?
B H99 0.9800 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 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 W C2 81.6(3) . . ?
C1 W C3 90.2(3) . . ?
C2 W C3 92.3(4) . . ?
C1 W N5 102.4(3) . . ?
C2 W N5 94.6(3) . . ?
C3 W N5 166.4(3) . . ?
C1 W N3 106.5(3) . . ?
C2 W N3 171.4(3) . . ?
C3 W N3 90.5(3) . . ?
N5 W N3 81.1(2) . . ?
C1 W N1 169.4(3) . . ?
C2 W N1 88.6(3) . . ?
C3 W N1 86.0(3) . . ?
N5 W N1 82.4(2) . . ?
N3 W N1 83.5(2) . . ?
N7 P C1 109.6(4) . . ?
N7 P C10 103.4(4) . . ?
C1 P C10 101.8(4) . . ?
C24 N4 N3 109.1(5) . . ?
C24 N4 B 130.5(6) . . ?
N3 N4 B 120.4(6) . . ?
C22 N3 N4 107.3(6) . . ?
C22 N3 W 132.7(5) . . ?
N4 N3 W 120.1(4) . . ?
C29 N6 N5 109.1(6) . . ?
C29 N6 B 130.8(7) . . ?
N5 N6 B 120.1(5) . . ?
C17 N1 N2 105.5(5) . . ?
C17 N1 W 135.1(5) . . ?
N2 N1 W 119.4(4) . . ?
C4 N7 C7 119.3(8) . . ?
C4 N7 P 121.8(6) . . ?
C7 N7 P 116.7(5) . . ?
C27 N5 N6 106.9(6) . . ?
C27 N5 W 132.3(5) . . ?
N6 N5 W 120.3(4) . . ?
C19 N2 N1 111.1(6) . . ?
C19 N2 B 129.8(6) . . ?
N1 N2 B 119.0(5) . . ?
N2 C19 C18 107.2(7) . . ?
N2 C19 C20 122.5(8) . . ?
C18 C19 C20 130.3(7) . . ?
C24 C23 C22 106.0(6) . . ?
C24 C23 H23 127.0 . . ?
C22 C23 H23 127.0 . . ?
C19 C18 C17 106.4(6) . . ?
C19 C18 H18 126.8 . . ?
C17 C18 H18 126.8 . . ?
N4 C24 C23 108.0(6) . . ?
N4 C24 C25 123.0(7) . . ?
C23 C24 C25 128.9(8) . . ?
N1 C17 C18 109.8(7) . . ?
N1 C17 C16 123.0(7) . . ?
C18 C17 C16 127.3(7) . . ?
C14 C15 C10 119.9(8) . . ?
C14 C15 H15 120.1 . . ?
C10 C15 H15 120.1 . . ?
N6 C29 C28 108.3(8) . . ?
N6 C29 C30 122.1(8) . . ?
C28 C29 C30 129.5(8) . . ?
P C1 W 162.8(5) . . ?
N3 C22 C23 109.6(6) . . ?
N3 C22 C21 122.2(7) . . ?
C23 C22 C21 128.2(7) . . ?
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 . . ?
C11 C10 C15 119.7(8) . . ?
C11 C10 P 117.4(7) . . ?
C15 C10 P 122.2(6) . . ?
C11 C12 C13 119.6(8) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
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 C28 C27 106.9(7) . . ?
C29 C28 H28 126.5 . . ?
C27 C28 H28 126.5 . . ?
C14 C13 C12 119.8(9) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
N7 C7 C9 112.3(8) . . ?
N7 C7 C8 113.1(7) . . ?
C9 C7 C8 111.4(9) . . ?
N7 C7 H7 106.5 . . ?
C9 C7 H7 106.5 . . ?
C8 C7 H7 106.5 . . ?
C13 C14 C15 121.0(10) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
N5 C27 C28 108.6(7) . . ?
N5 C27 C26 121.5(7) . . ?
C28 C27 C26 129.8(7) . . ?
C10 C11 C12 120.1(9) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
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 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C2 W 179.6(7) . . ?
O2 C3 W 175.6(8) . . ?
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 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
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 . . ?
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 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N7 C4 C6 114.5(10) . . ?
N7 C4 C5 110.8(8) . . ?
C6 C4 C5 109.1(9) . . ?
N7 C4 H4 107.4 . . ?
C6 C4 H4 107.4 . . ?
C5 C4 H4 107.4 . . ?
N6 B N4 109.7(5) . . ?
N6 B N2 108.6(6) . . ?
N4 B N2 110.3(5) . . ?
N6 B H99 109.4 . . ?
N4 B H99 109.4 . . ?
N2 B H99 109.4 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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
C24 N4 N3 C22 0.3(8) . . . . ?
B N4 N3 C22 178.7(6) . . . . ?
C24 N4 N3 W -179.3(5) . . . . ?
B N4 N3 W -0.8(8) . . . . ?
C1 P N7 C4 53.5(8) . . . . ?
C10 P N7 C4 -54.4(8) . . . . ?
C1 P N7 C7 -109.6(6) . . . . ?
C10 P N7 C7 142.5(6) . . . . ?
C29 N6 N5 C27 -1.0(8) . . . . ?
B N6 N5 C27 177.5(6) . . . . ?
C29 N6 N5 W 171.9(5) . . . . ?
B N6 N5 W -9.6(8) . . . . ?
C17 N1 N2 C19 -0.5(7) . . . . ?
W N1 N2 C19 177.8(4) . . . . ?
C17 N1 N2 B 176.9(6) . . . . ?
W N1 N2 B -4.7(7) . . . . ?
N1 N2 C19 C18 -0.6(8) . . . . ?
B N2 C19 C18 -177.7(6) . . . . ?
N1 N2 C19 C20 -178.9(7) . . . . ?
B N2 C19 C20 4.0(12) . . . . ?
N2 C19 C18 C17 1.4(8) . . . . ?
C20 C19 C18 C17 179.5(8) . . . . ?
N3 N4 C24 C23 0.5(8) . . . . ?
B N4 C24 C23 -177.8(7) . . . . ?
N3 N4 C24 C25 179.8(7) . . . . ?
B N4 C24 C25 1.6(12) . . . . ?
C22 C23 C24 N4 -1.0(9) . . . . ?
C22 C23 C24 C25 179.7(8) . . . . ?
N2 N1 C17 C18 1.4(8) . . . . ?
W N1 C17 C18 -176.5(5) . . . . ?
N2 N1 C17 C16 -179.4(7) . . . . ?
W N1 C17 C16 2.7(11) . . . . ?
C19 C18 C17 N1 -1.8(8) . . . . ?
C19 C18 C17 C16 179.1(8) . . . . ?
N5 N6 C29 C28 1.4(9) . . . . ?
B N6 C29 C28 -176.8(7) . . . . ?
N5 N6 C29 C30 -176.4(7) . . . . ?
B N6 C29 C30 5.3(13) . . . . ?
N7 P C1 W 114.0(17) . . . . ?
C10 P C1 W -137.0(17) . . . . ?
C2 W C1 P -19.0(17) . . . . ?
C3 W C1 P -111.3(17) . . . . ?
N5 W C1 P 73.9(18) . . . . ?
N3 W C1 P 158.1(17) . . . . ?
N1 W C1 P -42(3) . . . . ?
N4 N3 C22 C23 -0.9(8) . . . . ?
W N3 C22 C23 178.5(5) . . . . ?
N4 N3 C22 C21 177.7(7) . . . . ?
W N3 C22 C21 -2.9(12) . . . . ?
C24 C23 C22 N3 1.2(9) . . . . ?
C24 C23 C22 C21 -177.3(8) . . . . ?
C14 C15 C10 C11 -1.0(12) . . . . ?
C14 C15 C10 P 169.1(7) . . . . ?
N7 P C10 C11 -56.3(7) . . . . ?
C1 P C10 C11 -170.0(7) . . . . ?
N7 P C10 C15 133.4(7) . . . . ?
C1 P C10 C15 19.7(8) . . . . ?
N6 C29 C28 C27 -1.3(9) . . . . ?
C30 C29 C28 C27 176.4(9) . . . . ?
C11 C12 C13 C14 0.9(13) . . . . ?
C4 N7 C7 C9 126.0(9) . . . . ?
P N7 C7 C9 -70.4(8) . . . . ?
C4 N7 C7 C8 -106.8(10) . . . . ?
P N7 C7 C8 56.8(10) . . . . ?
C12 C13 C14 C15 -1.0(13) . . . . ?
C10 C15 C14 C13 1.0(13) . . . . ?
N6 N5 C27 C28 0.2(8) . . . . ?
W N5 C27 C28 -171.6(5) . . . . ?
N6 N5 C27 C26 -177.6(6) . . . . ?
W N5 C27 C26 10.6(11) . . . . ?
C29 C28 C27 N5 0.7(9) . . . . ?
C29 C28 C27 C26 178.2(8) . . . . ?
C15 C10 C11 C12 0.9(12) . . . . ?
P C10 C11 C12 -169.7(6) . . . . ?
C13 C12 C11 C10 -0.8(12) . . . . ?
C7 N7 C4 C6 55.5(12) . . . . ?
P N7 C4 C6 -107.2(10) . . . . ?
C7 N7 C4 C5 -68.4(12) . . . . ?
P N7 C4 C5 128.9(8) . . . . ?
C29 N6 B N4 125.4(8) . . . . ?
N5 N6 B N4 -52.7(8) . . . . ?
C29 N6 B N2 -114.1(8) . . . . ?
N5 N6 B N2 67.8(7) . . . . ?
C24 N4 B N6 -123.0(8) . . . . ?
N3 N4 B N6 59.0(8) . . . . ?
C24 N4 B N2 117.6(8) . . . . ?
N3 N4 B N2 -60.5(8) . . . . ?
C19 N2 B N6 119.4(7) . . . . ?
N1 N2 B N6 -57.5(7) . . . . ?
C19 N2 B N4 -120.5(7) . . . . ?
N1 N2 B N4 62.6(8) . . . . ?

_refine_diff_density_max         1.241
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.111

####################################################################### 
# 
# 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 1908158'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-06-04 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         'C42 H58 B2 N13 O4 P W2, C H2 Cl2'
_chemical_formula_sum            'C43 H60 B2 Cl2 N13 O4 P W2'
_chemical_formula_weight         1314.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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                   24.5458(5)
_cell_length_b                   13.8577(3)
_cell_length_c                   15.7675(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.920(2)
_cell_angle_gamma                90
_cell_volume                     5362.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    17915
_cell_measurement_theta_min      3.8200
_cell_measurement_theta_max      28.6810

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             2592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    4.468
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.50563
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_reflns_number            60001
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.320
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_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             10939
_reflns_number_gt                9100
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2016/6 (Sheldrick, 2016)'
_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)+(0.0227P)²+6.2171P] 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         10939
_refine_ls_number_parameters     637
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0623
_refine_ls_wR_factor_gt          0.0580
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
C1 C 0.29982(17) 0.5920(3) 0.3391(3) 0.0354(10) Uani 1 1 d . . . . .
C2 C 0.19819(17) 0.5125(3) 0.3139(3) 0.0384(11) Uani 1 1 d . . . . .
C3 C 0.37904(16) 0.7153(3) 0.3592(2) 0.0302(9) Uani 1 1 d . . . . .
C4 C 0.35457(17) 0.5749(3) 0.4707(3) 0.0320(9) Uani 1 1 d . . . . .
C5 C 0.14713(18) 0.4978(3) 0.1695(3) 0.0365(10) Uani 1 1 d . . . . .
C6 C 0.09550(17) 0.4827(3) 0.3221(3) 0.0345(10) Uani 1 1 d . . . . .
C20 C 0.02371(19) 0.3866(4) 0.1516(3) 0.0534(14) Uani 1 1 d . . . . .
H20A H 0.017742 0.423069 0.202340 0.080 Uiso 1 1 calc R U . . .
H20B H -0.010712 0.371478 0.125028 0.080 Uiso 1 1 calc R U . . .
H20C H 0.045248 0.423938 0.113296 0.080 Uiso 1 1 calc R U . . .
C21 C 0.05305(16) 0.2953(3) 0.1734(3) 0.0345(10) Uani 1 1 d . . . . .
C22 C 0.03660(18) 0.2009(3) 0.1586(3) 0.0427(11) Uani 1 1 d . . . . .
H22 H 0.004410 0.181212 0.131931 0.051 Uiso 1 1 calc R U . . .
C23 C 0.07680(17) 0.1425(3) 0.1907(3) 0.0349(10) Uani 1 1 d . . . . .
C24 C 0.0795(2) 0.0344(3) 0.1944(3) 0.0482(12) Uani 1 1 d . . . . .
H24A H 0.110941 0.012344 0.164575 0.072 Uiso 1 1 calc R U . . .
H24B H 0.047221 0.007596 0.168504 0.072 Uiso 1 1 calc R U . . .
H24C H 0.082059 0.013959 0.252522 0.072 Uiso 1 1 calc R U . . .
C25 C 0.28209(19) 0.4432(3) 0.1500(3) 0.0446(12) Uani 1 1 d . . . . .
H25A H 0.253693 0.473161 0.116737 0.067 Uiso 1 1 calc R U . . .
H25B H 0.315325 0.443453 0.118774 0.067 Uiso 1 1 calc R U . . .
H25C H 0.287321 0.478430 0.201980 0.067 Uiso 1 1 calc R U . . .
C26 C 0.26661(16) 0.3430(3) 0.1694(3) 0.0317(9) Uani 1 1 d . . . . .
C27 C 0.29299(17) 0.2584(3) 0.1492(3) 0.0387(11) Uani 1 1 d . . . . .
H27 H 0.325590 0.253079 0.120335 0.046 Uiso 1 1 calc R U . . .
C28 C 0.26241(17) 0.1834(3) 0.1795(3) 0.0343(10) Uani 1 1 d . . . . .
C29 C 0.2717(2) 0.0769(3) 0.1754(4) 0.0557(14) Uani 1 1 d . . . . .
H29A H 0.277604 0.052217 0.231677 0.083 Uiso 1 1 calc R U . . .
H29B H 0.303027 0.063925 0.141684 0.083 Uiso 1 1 calc R U . . .
H29C H 0.240267 0.046303 0.150241 0.083 Uiso 1 1 calc R U . . .
C30 C 0.1554(2) 0.4079(3) 0.5025(3) 0.0423(11) Uani 1 1 d . . . . .
H30A H 0.182369 0.452500 0.482843 0.063 Uiso 1 1 calc R U . . .
H30B H 0.159465 0.399770 0.562686 0.063 Uiso 1 1 calc R U . . .
H30C H 0.119706 0.432620 0.489430 0.063 Uiso 1 1 calc R U . . .
C31 C 0.16269(16) 0.3131(3) 0.4596(3) 0.0305(9) Uani 1 1 d . . . . .
C32 C 0.16987(17) 0.2231(3) 0.4958(3) 0.0364(10) Uani 1 1 d . . . . .
H32 H 0.171134 0.208872 0.553438 0.044 Uiso 1 1 calc R U . . .
C33 C 0.17476(19) 0.1590(3) 0.4305(3) 0.0387(11) Uani 1 1 d . . . . .
C34 C 0.1832(3) 0.0515(4) 0.4324(3) 0.0663(17) Uani 1 1 d . . . . .
H34A H 0.151169 0.019807 0.410591 0.099 Uiso 1 1 calc R U . . .
H34B H 0.190118 0.031011 0.489749 0.099 Uiso 1 1 calc R U . . .
H34C H 0.213816 0.035003 0.398080 0.099 Uiso 1 1 calc R U . . .
C35 C 0.48459(18) 0.6640(3) 0.4967(3) 0.0374(10) Uani 1 1 d . . . . .
H35A H 0.464715 0.718041 0.473921 0.056 Uiso 1 1 calc R U . . .
H35B H 0.516216 0.686766 0.527205 0.056 Uiso 1 1 calc R U . . .
H35C H 0.461747 0.628488 0.534420 0.056 Uiso 1 1 calc R U . . .
C36 C 0.50185(16) 0.5999(3) 0.4259(3) 0.0283(9) Uani 1 1 d . . . . .
C37 C 0.55414(16) 0.5725(3) 0.4037(3) 0.0343(10) Uani 1 1 d . . . . .
H37 H 0.586558 0.592594 0.429398 0.041 Uiso 1 1 calc R U . . .
C38 C 0.54878(16) 0.5103(3) 0.3366(3) 0.0329(10) Uani 1 1 d . . . . .
C39 C 0.59072(17) 0.4590(4) 0.2861(3) 0.0501(13) Uani 1 1 d . . . . .
H39A H 0.584993 0.390654 0.289997 0.075 Uiso 1 1 calc R U . . .
H39B H 0.626355 0.474660 0.308040 0.075 Uiso 1 1 calc R U . . .
H39C H 0.587803 0.478787 0.227887 0.075 Uiso 1 1 calc R U . . .
C40 C 0.34695(18) 0.6936(3) 0.1458(3) 0.0376(10) Uani 1 1 d . . . . .
H40A H 0.311710 0.673258 0.164304 0.056 Uiso 1 1 calc R U . . .
H40B H 0.343750 0.720474 0.089765 0.056 Uiso 1 1 calc R U . . .
H40C H 0.361208 0.741601 0.184021 0.056 Uiso 1 1 calc R U . . .
C41 C 0.38464(16) 0.6088(3) 0.1445(3) 0.0282(9) Uani 1 1 d . . . . .
C42 C 0.40620(16) 0.5627(3) 0.0743(3) 0.0300(9) Uani 1 1 d . . . . .
H42 H 0.400912 0.579481 0.017614 0.036 Uiso 1 1 calc R U . . .
C43 C 0.43695(16) 0.4871(3) 0.1054(3) 0.0288(9) Uani 1 1 d . . . . .
C44 C 0.4672(2) 0.4098(3) 0.0596(3) 0.0444(12) Uani 1 1 d . . . . .
H44A H 0.504948 0.411329 0.076614 0.067 Uiso 1 1 calc R U . . .
H44B H 0.464128 0.420547 -0.000449 0.067 Uiso 1 1 calc R U . . .
H44C H 0.452048 0.347971 0.073161 0.067 Uiso 1 1 calc R U . . .
C45 C 0.29924(16) 0.3580(3) 0.4238(3) 0.0370(10) Uani 1 1 d . . . . .
H45A H 0.305576 0.397506 0.473008 0.056 Uiso 1 1 calc R U . . .
H45B H 0.284024 0.297298 0.440791 0.056 Uiso 1 1 calc R U . . .
H45C H 0.274290 0.390132 0.385786 0.056 Uiso 1 1 calc R U . . .
C46 C 0.35174(16) 0.3410(3) 0.3802(3) 0.0281(9) Uani 1 1 d . . . . .
C47 C 0.37896(16) 0.2535(3) 0.3688(3) 0.0298(9) Uani 1 1 d . . . . .
H47 H 0.367723 0.193257 0.387670 0.036 Uiso 1 1 calc R U . . .
C48 C 0.42536(16) 0.2730(3) 0.3245(2) 0.0282(9) Uani 1 1 d . . . . .
C49 C 0.46991(19) 0.2071(3) 0.2981(3) 0.0405(11) Uani 1 1 d . . . . .
H49A H 0.471653 0.206036 0.237277 0.061 Uiso 1 1 calc R U . . .
H49B H 0.462799 0.143173 0.318559 0.061 Uiso 1 1 calc R U . . .
H49C H 0.503996 0.229605 0.321282 0.061 Uiso 1 1 calc R U . . .
B1 B 0.46548(19) 0.4300(3) 0.2578(3) 0.0278(10) Uani 1 1 d . . . . .
B2 B 0.17186(19) 0.1729(3) 0.2644(3) 0.0290(10) Uani 1 1 d . . . . .
N1 N 0.10189(12) 0.2955(2) 0.2123(2) 0.0262(7) Uani 1 1 d . . . . .
N2 N 0.11687(13) 0.2000(2) 0.2223(2) 0.0270(7) Uani 1 1 d . . . . .
N3 N 0.22075(12) 0.3215(2) 0.2124(2) 0.0250(7) Uani 1 1 d . . . . .
N4 N 0.21865(13) 0.2224(2) 0.21805(19) 0.0264(7) Uani 1 1 d . . . . .
N5 N 0.16404(12) 0.3047(2) 0.37396(19) 0.0259(7) Uani 1 1 d . . . . .
N6 N 0.17152(13) 0.2088(2) 0.3573(2) 0.0288(8) Uani 1 1 d . . . . .
N7 N 0.46551(13) 0.5555(2) 0.3745(2) 0.0257(7) Uani 1 1 d . . . . .
N8 N 0.49493(13) 0.5000(2) 0.3197(2) 0.0269(7) Uani 1 1 d . . . . .
N9 N 0.40079(12) 0.5635(2) 0.2154(2) 0.0227(7) Uani 1 1 d . . . . .
N10 N 0.43375(12) 0.4886(2) 0.1907(2) 0.0248(7) Uani 1 1 d . . . . .
N11 N 0.38003(12) 0.4112(2) 0.34349(19) 0.0228(7) Uani 1 1 d . . . . .
N12 N 0.42519(13) 0.3689(2) 0.3082(2) 0.0249(7) Uani 1 1 d . . . . .
N13 N 0.20649(14) 0.7101(2) 0.3516(2) 0.0336(8) Uani 1 1 d . . . . .
O1 O 0.38049(14) 0.7974(2) 0.3695(2) 0.0490(8) Uani 1 1 d . . . . .
O2 O 0.34038(14) 0.5817(2) 0.5397(2) 0.0473(8) Uani 1 1 d . . . . .
O3 O 0.14048(15) 0.5504(2) 0.1141(2) 0.0540(9) Uani 1 1 d . . . . .
O4 O 0.06097(13) 0.5274(2) 0.3517(2) 0.0562(9) Uani 1 1 d . . . . .
W1 W 0.37318(2) 0.57199(2) 0.34888(2) 0.02216(5) Uani 1 1 d . . . . .
W2 W 0.15791(2) 0.41322(2) 0.27050(2) 0.02353(5) Uani 1 1 d . . . . .
P P 0.23151(6) 0.60399(10) 0.38180(9) 0.0251(4) Uani 0.723(2) 1 d . . P A 1
C9 C 0.1380(3) 0.7387(5) 0.4630(5) 0.0472(7) Uani 0.723(2) 1 d . . P A 1
H9A H 0.108782 0.728483 0.422720 0.071 Uiso 0.723(2) 1 calc R U P A 1
H9B H 0.126762 0.784652 0.504809 0.071 Uiso 0.723(2) 1 calc R U P A 1
H9C H 0.146965 0.678702 0.490298 0.071 Uiso 0.723(2) 1 calc R U P A 1
C10 C 0.2001(3) 0.7401(5) 0.2612(4) 0.0472(7) Uani 0.723(2) 1 d . . P A 1
H10 H 0.214071 0.687305 0.226346 0.057 Uiso 0.723(2) 1 calc R U P A 1
C7 C 0.1873(3) 0.7767(5) 0.4177(4) 0.0472(7) Uani 0.723(2) 1 d . . P A 1
H7 H 0.175778 0.836009 0.388691 0.057 Uiso 0.723(2) 1 calc R U P A 1
C11 C 0.2325(3) 0.8299(5) 0.2396(5) 0.0472(7) Uani 0.723(2) 1 d . . P A 1
H11A H 0.213841 0.885967 0.259894 0.071 Uiso 0.723(2) 1 calc R U P A 1
H11B H 0.236259 0.834301 0.179179 0.071 Uiso 0.723(2) 1 calc R U P A 1
H11C H 0.267965 0.826133 0.265984 0.071 Uiso 0.723(2) 1 calc R U P A 1
C8 C 0.2334(3) 0.8049(5) 0.4795(6) 0.0472(7) Uani 0.723(2) 1 d . . P A 1
H8A H 0.262138 0.835399 0.448749 0.071 Uiso 0.723(2) 1 calc R U P A 1
H8B H 0.247239 0.748144 0.507254 0.071 Uiso 0.723(2) 1 calc R U P A 1
H8C H 0.219725 0.848893 0.521080 0.071 Uiso 0.723(2) 1 calc R U P A 1
C12 C 0.1396(3) 0.7535(6) 0.2367(6) 0.0472(7) Uani 0.723(2) 1 d . . P A 1
H12E H 0.119835 0.695952 0.250253 0.071 Uiso 0.723(2) 1 calc R U P A 1
H12F H 0.136381 0.765910 0.176900 0.071 Uiso 0.723(2) 1 calc R U P A 1
H12G H 0.125011 0.807003 0.267542 0.071 Uiso 0.723(2) 1 calc R U P A 1
P1 P 0.23189(15) 0.6295(3) 0.2845(2) 0.0282(11) Uani 0.277(2) 1 d . . P A 2
C7A C 0.2065(7) 0.6891(12) 0.4447(11) 0.0472(7) Uani 0.277(2) 1 d . . P A 2
H7A H 0.225383 0.627747 0.454541 0.057 Uiso 0.277(2) 1 calc R U P A 2
C10A C 0.1756(7) 0.7929(12) 0.3184(12) 0.0472(7) Uani 0.277(2) 1 d . . P A 2
H10A H 0.163459 0.829495 0.367832 0.057 Uiso 0.277(2) 1 calc R U P A 2
C9A C 0.1501(7) 0.6833(13) 0.4843(13) 0.0472(7) Uani 0.277(2) 1 d . . P A 2
H9D H 0.143415 0.741081 0.516136 0.071 Uiso 0.277(2) 1 calc R U P A 2
H9E H 0.148660 0.628489 0.521412 0.071 Uiso 0.277(2) 1 calc R U P A 2
H9F H 0.122888 0.676795 0.440310 0.071 Uiso 0.277(2) 1 calc R U P A 2
C11A C 0.2154(8) 0.8570(12) 0.2728(13) 0.0472(7) Uani 0.277(2) 1 d . . P A 2
H11D H 0.251917 0.837574 0.287055 0.071 Uiso 0.277(2) 1 calc R U P A 2
H11E H 0.209970 0.922788 0.289625 0.071 Uiso 0.277(2) 1 calc R U P A 2
H11F H 0.209488 0.851186 0.212643 0.071 Uiso 0.277(2) 1 calc R U P A 2
C8A C 0.2363(10) 0.7679(12) 0.4946(15) 0.0472(7) Uani 0.277(2) 1 d . . P A 2
H8D H 0.274633 0.764247 0.483713 0.071 Uiso 0.277(2) 1 calc R U P A 2
H8E H 0.230335 0.759036 0.554091 0.071 Uiso 0.277(2) 1 calc R U P A 2
H8F H 0.222737 0.829949 0.477344 0.071 Uiso 0.277(2) 1 calc R U P A 2
C12A C 0.1250(9) 0.7669(17) 0.2685(13) 0.062(7) Uani 0.277(2) 1 d . . P A 2
H12A H 0.097771 0.743298 0.306340 0.094 Uiso 0.277(2) 1 calc R U P A 2
H12B H 0.133441 0.717755 0.227868 0.094 Uiso 0.277(2) 1 calc R U P A 2
H12C H 0.111376 0.823023 0.239396 0.094 Uiso 0.277(2) 1 calc R U P A 2
C99 C 0.0308(3) 0.2332(5) 0.4050(5) 0.087(2) Uani 1 1 d . . . . .
H99A H 0.046300 0.243305 0.349517 0.104 Uiso 1 1 calc R U . . .
H99B H 0.060377 0.238460 0.446322 0.104 Uiso 1 1 calc R U . . .
Cl1 Cl 0.00713(14) 0.12059(18) 0.40843(15) 0.1683(13) Uani 1 1 d . . . . .
Cl2 Cl -0.01329(9) 0.32413(18) 0.42304(17) 0.1346(9) Uani 1 1 d . . . . .
H98 H 0.4949(13) 0.384(2) 0.227(2) 0.014(9) Uiso 1 1 d . . . . .
H99 H 0.1756(15) 0.094(3) 0.266(2) 0.028(10) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 P 1.825(5) . ?
C1 W1 1.826(4) . ?
C1 P1 1.935(6) . ?
C2 W2 1.822(4) . ?
C2 P 1.842(5) . ?
C2 P1 1.881(6) . ?
C3 O1 1.150(5) . ?
C3 W1 1.998(4) . ?
C4 O2 1.153(5) . ?
C4 W1 1.981(4) . ?
C5 O3 1.148(5) . ?
C5 W2 1.992(5) . ?
C6 O4 1.154(5) . ?
C6 W2 1.994(4) . ?
C20 C21 1.494(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N1 1.338(5) . ?
C21 C22 1.387(6) . ?
C22 C23 1.367(6) . ?
C22 H22 0.9300 . ?
C23 N2 1.354(5) . ?
C23 C24 1.502(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.474(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 N3 1.357(5) . ?
C26 C27 1.379(6) . ?
C27 C28 1.372(6) . ?
C27 H27 0.9300 . ?
C28 N4 1.355(5) . ?
C28 C29 1.495(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.489(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 N5 1.357(5) . ?
C31 C32 1.382(6) . ?
C32 C33 1.366(6) . ?
C32 H32 0.9300 . ?
C33 N6 1.346(5) . ?
C33 C34 1.505(6) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.494(6) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 N7 1.344(5) . ?
C36 C37 1.389(6) . ?
C37 C38 1.369(6) . ?
C37 H37 0.9300 . ?
C38 N8 1.352(5) . ?
C38 C39 1.491(6) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.496(5) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 N9 1.337(5) . ?
C41 C42 1.390(6) . ?
C42 C43 1.377(5) . ?
C42 H42 0.9300 . ?
C43 N10 1.349(5) . ?
C43 C44 1.496(6) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.489(6) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 N11 1.333(5) . ?
C46 C47 1.397(5) . ?
C47 C48 1.372(6) . ?
C47 H47 0.9300 . ?
C48 N12 1.353(5) . ?
C48 C49 1.489(5) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
B1 N12 1.533(6) . ?
B1 N10 1.536(5) . ?
B1 N8 1.547(5) . ?
B1 H98 1.09(3) . ?
B2 N4 1.533(6) . ?
B2 N2 1.541(5) . ?
B2 N6 1.547(5) . ?
B2 H99 1.10(4) . ?
N1 N2 1.382(4) . ?
N1 W2 2.313(3) . ?
N3 N4 1.377(4) . ?
N3 W2 2.209(3) . ?
N5 N6 1.367(4) . ?
N5 W2 2.222(3) . ?
N7 N8 1.372(4) . ?
N7 W1 2.307(3) . ?
N9 N10 1.375(4) . ?
N9 W1 2.225(3) . ?
N11 N12 1.379(4) . ?
N11 W1 2.237(3) . ?
N13 C10A 1.468(16) . ?
N13 C7 1.476(7) . ?
N13 C10 1.490(7) . ?
N13 C7A 1.496(18) . ?
N13 P 1.661(3) . ?
N13 P1 1.667(5) . ?
C9 C7 1.510(9) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.520(9) . ?
C10 C12 1.537(10) . ?
C10 H10 0.9800 . ?
C7 C8 1.532(10) . ?
C7 H7 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C12 H12E 0.9600 . ?
C12 H12F 0.9600 . ?
C12 H12G 0.9600 . ?
C7A C8A 1.53(3) . ?
C7A C9A 1.53(2) . ?
C7A H7A 0.9800 . ?
C10A C12A 1.50(3) . ?
C10A C11A 1.51(2) . ?
C10A H10A 0.9800 . ?
C9A H9D 0.9600 . ?
C9A H9E 0.9600 . ?
C9A H9F 0.9600 . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?
C8A H8D 0.9600 . ?
C8A H8E 0.9600 . ?
C8A H8F 0.9600 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C99 Cl1 1.667(6) . ?
C99 Cl2 1.688(7) . ?
C99 H99A 0.9700 . ?
C99 H99B 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
P C1 W1 153.3(3) . . ?
W1 C1 P1 156.9(3) . . ?
W2 C2 P 166.2(3) . . ?
W2 C2 P1 142.8(3) . . ?
O1 C3 W1 175.8(4) . . ?
O2 C4 W1 174.5(4) . . ?
O3 C5 W2 176.5(4) . . ?
O4 C6 W2 176.4(4) . . ?
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 . . ?
N1 C21 C22 109.6(4) . . ?
N1 C21 C20 121.9(4) . . ?
C22 C21 C20 128.4(4) . . ?
C23 C22 C21 106.8(4) . . ?
C23 C22 H22 126.6 . . ?
C21 C22 H22 126.6 . . ?
N2 C23 C22 107.7(4) . . ?
N2 C23 C24 122.8(4) . . ?
C22 C23 C24 129.5(4) . . ?
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 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 C27 109.0(4) . . ?
N3 C26 C25 121.9(4) . . ?
C27 C26 C25 129.1(4) . . ?
C28 C27 C26 107.6(4) . . ?
C28 C27 H27 126.2 . . ?
C26 C27 H27 126.2 . . ?
N4 C28 C27 107.3(4) . . ?
N4 C28 C29 122.3(4) . . ?
C27 C28 C29 130.4(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 C32 109.2(4) . . ?
N5 C31 C30 122.2(4) . . ?
C32 C31 C30 128.7(4) . . ?
C33 C32 C31 106.8(4) . . ?
C33 C32 H32 126.6 . . ?
C31 C32 H32 126.6 . . ?
N6 C33 C32 107.9(4) . . ?
N6 C33 C34 122.1(4) . . ?
C32 C33 C34 130.0(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N7 C36 C37 109.3(4) . . ?
N7 C36 C35 121.9(4) . . ?
C37 C36 C35 128.7(4) . . ?
C38 C37 C36 106.8(4) . . ?
C38 C37 H37 126.6 . . ?
C36 C37 H37 126.6 . . ?
N8 C38 C37 107.5(4) . . ?
N8 C38 C39 121.7(4) . . ?
C37 C38 C39 130.8(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N9 C41 C42 109.8(3) . . ?
N9 C41 C40 122.2(4) . . ?
C42 C41 C40 128.0(4) . . ?
C43 C42 C41 106.2(4) . . ?
C43 C42 H42 126.9 . . ?
C41 C42 H42 126.9 . . ?
N10 C43 C42 107.7(4) . . ?
N10 C43 C44 122.1(4) . . ?
C42 C43 C44 130.2(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N11 C46 C47 108.9(3) . . ?
N11 C46 C45 123.1(3) . . ?
C47 C46 C45 128.1(4) . . ?
C48 C47 C46 107.3(3) . . ?
C48 C47 H47 126.3 . . ?
C46 C47 H47 126.3 . . ?
N12 C48 C47 106.9(3) . . ?
N12 C48 C49 123.3(4) . . ?
C47 C48 C49 129.8(4) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N12 B1 N10 109.0(3) . . ?
N12 B1 N8 108.6(3) . . ?
N10 B1 N8 109.2(3) . . ?
N12 B1 H98 110.2(18) . . ?
N10 B1 H98 109.6(17) . . ?
N8 B1 H98 110.2(17) . . ?
N4 B2 N2 110.1(3) . . ?
N4 B2 N6 108.8(3) . . ?
N2 B2 N6 108.1(3) . . ?
N4 B2 H99 113(2) . . ?
N2 B2 H99 108.8(19) . . ?
N6 B2 H99 108(2) . . ?
C21 N1 N2 106.5(3) . . ?
C21 N1 W2 134.9(3) . . ?
N2 N1 W2 118.3(2) . . ?
C23 N2 N1 109.3(3) . . ?
C23 N2 B2 129.9(3) . . ?
N1 N2 B2 120.8(3) . . ?
C26 N3 N4 106.4(3) . . ?
C26 N3 W2 132.2(3) . . ?
N4 N3 W2 121.3(2) . . ?
C28 N4 N3 109.7(3) . . ?
C28 N4 B2 129.9(3) . . ?
N3 N4 B2 120.4(3) . . ?
C31 N5 N6 106.3(3) . . ?
C31 N5 W2 132.1(3) . . ?
N6 N5 W2 121.6(2) . . ?
C33 N6 N5 109.9(3) . . ?
C33 N6 B2 130.2(3) . . ?
N5 N6 B2 119.8(3) . . ?
C36 N7 N8 106.6(3) . . ?
C36 N7 W1 134.5(3) . . ?
N8 N7 W1 118.1(2) . . ?
C38 N8 N7 109.8(3) . . ?
C38 N8 B1 129.5(3) . . ?
N7 N8 B1 120.3(3) . . ?
C41 N9 N10 106.6(3) . . ?
C41 N9 W1 132.5(3) . . ?
N10 N9 W1 119.8(2) . . ?
C43 N10 N9 109.7(3) . . ?
C43 N10 B1 129.9(3) . . ?
N9 N10 B1 119.9(3) . . ?
C46 N11 N12 107.0(3) . . ?
C46 N11 W1 132.1(3) . . ?
N12 N11 W1 120.0(2) . . ?
C48 N12 N11 109.9(3) . . ?
C48 N12 B1 129.8(3) . . ?
N11 N12 B1 120.2(3) . . ?
C7 N13 C10 118.2(4) . . ?
C10A N13 C7A 119.6(10) . . ?
C7 N13 P 118.1(3) . . ?
C10 N13 P 123.6(3) . . ?
C10A N13 P1 119.6(8) . . ?
C7A N13 P1 119.9(7) . . ?
C1 W1 C4 80.60(19) . . ?
C1 W1 C3 85.72(16) . . ?
C4 W1 C3 85.29(16) . . ?
C1 W1 N9 104.05(16) . . ?
C4 W1 N9 175.20(14) . . ?
C3 W1 N9 96.14(14) . . ?
C1 W1 N11 102.88(14) . . ?
C4 W1 N11 94.36(14) . . ?
C3 W1 N11 171.24(14) . . ?
N9 W1 N11 83.52(11) . . ?
C1 W1 N7 173.97(16) . . ?
C4 W1 N7 94.20(15) . . ?
C3 W1 N7 90.85(14) . . ?
N9 W1 N7 81.22(11) . . ?
N11 W1 N7 80.44(11) . . ?
C2 W2 C5 85.40(19) . . ?
C2 W2 C6 84.12(17) . . ?
C5 W2 C6 87.07(17) . . ?
C2 W2 N3 102.24(15) . . ?
C5 W2 N3 95.27(15) . . ?
C6 W2 N3 173.36(14) . . ?
C2 W2 N5 101.87(17) . . ?
C5 W2 N5 172.72(15) . . ?
C6 W2 N5 94.06(15) . . ?
N3 W2 N5 82.84(11) . . ?
C2 W2 N1 175.70(15) . . ?
C5 W2 N1 91.58(15) . . ?
C6 W2 N1 92.68(14) . . ?
N3 W2 N1 81.06(11) . . ?
N5 W2 N1 81.18(11) . . ?
N13 P C1 108.19(19) . . ?
N13 P C2 106.48(19) . . ?
C1 P C2 97.17(19) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N13 C10 C11 113.2(5) . . ?
N13 C10 C12 111.2(6) . . ?
C11 C10 C12 110.6(6) . . ?
N13 C10 H10 107.2 . . ?
C11 C10 H10 107.2 . . ?
C12 C10 H10 107.2 . . ?
N13 C7 C9 112.6(5) . . ?
N13 C7 C8 111.5(5) . . ?
C9 C7 C8 112.2(6) . . ?
N13 C7 H7 106.7 . . ?
C9 C7 H7 106.7 . . ?
C8 C7 H7 106.7 . . ?
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 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C12 H12E 109.5 . . ?
C10 C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
C10 C12 H12G 109.5 . . ?
H12E C12 H12G 109.5 . . ?
H12F C12 H12G 109.5 . . ?
N13 P1 C2 104.5(3) . . ?
N13 P1 C1 103.1(3) . . ?
C2 P1 C1 92.2(2) . . ?
N13 C7A C8A 111.1(14) . . ?
N13 C7A C9A 115.1(14) . . ?
C8A C7A C9A 104.8(16) . . ?
N13 C7A H7A 108.5 . . ?
C8A C7A H7A 108.5 . . ?
C9A C7A H7A 108.5 . . ?
N13 C10A C12A 114.7(14) . . ?
N13 C10A C11A 107.1(13) . . ?
C12A C10A C11A 115.3(17) . . ?
N13 C10A H10A 106.4 . . ?
C12A C10A H10A 106.4 . . ?
C11A C10A H10A 106.4 . . ?
C7A C9A H9D 109.5 . . ?
C7A C9A H9E 109.5 . . ?
H9D C9A H9E 109.5 . . ?
C7A C9A H9F 109.5 . . ?
H9D C9A H9F 109.5 . . ?
H9E C9A H9F 109.5 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C7A C8A H8D 109.5 . . ?
C7A C8A H8E 109.5 . . ?
H8D C8A H8E 109.5 . . ?
C7A C8A H8F 109.5 . . ?
H8D C8A H8F 109.5 . . ?
H8E C8A H8F 109.5 . . ?
C10A C12A H12A 109.5 . . ?
C10A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C10A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
Cl1 C99 Cl2 117.9(4) . . ?
Cl1 C99 H99A 107.8 . . ?
Cl2 C99 H99A 107.8 . . ?
Cl1 C99 H99B 107.8 . . ?
Cl2 C99 H99B 107.8 . . ?
H99A C99 H99B 107.2 . . ?

_refine_diff_density_max         0.887
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.103

