# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1943888'
loop_
_audit_author_name
_audit_author_address
'Christian Wuertele'
;Uni Goettingen
Germany
;
_audit_update_record             
;
2019-07-29 deposited with the CCDC.	2019-09-20 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            BS-A-122
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H44 Cl3 N P2 W'
_chemical_formula_iupac          ?
_chemical_formula_weight         650.70

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.1751(7)
_cell_length_b                   14.2709(8)
_cell_length_c                   28.3358(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5327.7(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1522
_cell_measurement_theta_min      2.1029
_cell_measurement_theta_max      26.8395
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light orange-yellow'
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.074
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2608

_exptl_absorpt_coefficient_mu    4.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfucus sealed tube'
_diffrn_source_type              'INCOATEC microfocus sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device_type  'Bruker D8 Venture CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            213569
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         27.17
_diffrn_reflns_theta_full        27.17
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36

_refine_special_details          
;
;

_reflns_number_total             5908
_reflns_number_gt                4826
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0507
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_number_reflns         5908
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0120P)²+20.0559P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.018
_refine_diff_density_min         -1.379
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v4.2.3'
_computing_cell_refinement       'APEX2 v2014.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3338(3) 0.4614(2) 0.39502(14) 0.0170(8) Uani d . . . 1 . .
H H1A 0.3916 0.4179 0.3992 0.02 Uiso calc U . R 1 . .
H H1B 0.2798 0.4273 0.3778 0.02 Uiso calc U . R 1 . .
C C2 0.2933(3) 0.4889(2) 0.44384(13) 0.0156(8) Uani d . . . 1 . .
H H2A 0.3457 0.4753 0.4679 0.019 Uiso calc U . R 1 . .
H H2B 0.2328 0.4505 0.4512 0.019 Uiso calc U . R 1 . .
C C3 0.1242(3) 0.6198(3) 0.42399(13) 0.0148(8) Uani d . . . 1 . .
C C4 0.0469(3) 0.5739(3) 0.45729(14) 0.0206(9) Uani d . . . 1 . .
H H4A -0.0195 0.5714 0.4418 0.031 Uiso calc U . R 1 . .
H H4B 0.0417 0.6109 0.4863 0.031 Uiso calc U . R 1 . .
H H4C 0.0692 0.5102 0.465 0.031 Uiso calc U . R 1 . .
C C5 0.1195(3) 0.5654(3) 0.37671(13) 0.0172(8) Uani d . . . 1 . .
H H5A 0.0514 0.5714 0.3631 0.026 Uiso calc U . R 1 . .
H H5B 0.1345 0.4991 0.3824 0.026 Uiso calc U . R 1 . .
H H5C 0.1695 0.5914 0.3547 0.026 Uiso calc U . R 1 . .
C C6 0.0918(3) 0.7221(2) 0.41531(15) 0.0209(8) Uani d . . . 1 . .
H H6A 0.143 0.7536 0.3958 0.031 Uiso calc U . R 1 . .
H H6B 0.0856 0.7547 0.4456 0.031 Uiso calc U . R 1 . .
H H6C 0.0263 0.7232 0.399 0.031 Uiso calc U . R 1 . .
C C7 0.2624(3) 0.6438(3) 0.51152(13) 0.0174(8) Uani d . . . 1 . .
C C8 0.3728(3) 0.6576(3) 0.52709(14) 0.0213(8) Uani d . . . 1 . .
H H8A 0.4099 0.5985 0.5237 0.032 Uiso calc U . R 1 . .
H H8B 0.3745 0.6775 0.5602 0.032 Uiso calc U . R 1 . .
H H8C 0.4048 0.7057 0.5074 0.032 Uiso calc U . R 1 . .
C C9 0.2165(3) 0.5669(3) 0.54283(14) 0.0254(9) Uani d . . . 1 . .
H H9A 0.1451 0.5577 0.5344 0.038 Uiso calc U . R 1 . .
H H9B 0.2213 0.5858 0.576 0.038 Uiso calc U . R 1 . .
H H9C 0.2539 0.5083 0.5381 0.038 Uiso calc U . R 1 . .
C C10 0.2065(3) 0.7364(3) 0.51969(15) 0.0253(9) Uani d . . . 1 . .
H H10A 0.2324 0.7838 0.4978 0.038 Uiso calc U . R 1 . .
H H10B 0.2177 0.7573 0.5522 0.038 Uiso calc U . R 1 . .
H H10C 0.1337 0.7273 0.5143 0.038 Uiso calc U . R 1 . .
C C11 0.3728(3) 0.5146(3) 0.31620(13) 0.0158(8) Uani d . . . 1 . .
H H11A 0.3029 0.5098 0.3036 0.019 Uiso calc U . R 1 . .
H H11B 0.4043 0.4518 0.3139 0.019 Uiso calc U . R 1 . .
C C12 0.4333(3) 0.5831(3) 0.28511(14) 0.0173(8) Uani d . . . 1 . .
H H12A 0.3857 0.6262 0.2691 0.021 Uiso calc U . R 1 . .
H H12B 0.4701 0.5473 0.2605 0.021 Uiso calc U . R 1 . .
C C13 0.6406(3) 0.5732(3) 0.32397(14) 0.0179(8) Uani d . . . 1 . .
C C14 0.7185(3) 0.6133(3) 0.35884(15) 0.0250(9) Uani d . . . 1 . .
H H14A 0.7745 0.5688 0.3627 0.038 Uiso calc U . R 1 . .
H H14B 0.6858 0.6242 0.3894 0.038 Uiso calc U . R 1 . .
H H14C 0.7451 0.6727 0.3466 0.038 Uiso calc U . R 1 . .
C C15 0.6063(3) 0.4764(3) 0.34225(14) 0.0206(8) Uani d . . . 1 . .
H H15A 0.563 0.4463 0.3186 0.031 Uiso calc U . R 1 . .
H H15B 0.568 0.4843 0.3716 0.031 Uiso calc U . R 1 . .
H H15C 0.666 0.4372 0.3482 0.031 Uiso calc U . R 1 . .
C C16 0.6908(3) 0.5569(3) 0.27581(15) 0.0259(10) Uani d . . . 1 . .
H H16A 0.6405 0.5323 0.2536 0.039 Uiso calc U . R 1 . .
H H16B 0.7463 0.5117 0.2792 0.039 Uiso calc U . R 1 . .
H H16C 0.7178 0.6163 0.2638 0.039 Uiso calc U . R 1 . .
C C17 0.5562(3) 0.7560(3) 0.28017(14) 0.0200(9) Uani d . . . 1 . .
C C18 0.5537(3) 0.7306(3) 0.22745(15) 0.0267(10) Uani d . . . 1 . .
H H18A 0.5755 0.7847 0.2087 0.04 Uiso calc U . R 1 . .
H H18B 0.4844 0.7132 0.2184 0.04 Uiso calc U . R 1 . .
H H18C 0.5995 0.6778 0.2215 0.04 Uiso calc U . R 1 . .
C C19 0.6601(3) 0.7976(3) 0.29309(17) 0.0307(11) Uani d . . . 1 . .
H H19A 0.7134 0.7514 0.2867 0.046 Uiso calc U . R 1 . .
H H19B 0.6609 0.8141 0.3267 0.046 Uiso calc U . R 1 . .
H H19C 0.6723 0.854 0.2742 0.046 Uiso calc U . R 1 . .
C C20 0.4776(3) 0.8344(3) 0.28804(16) 0.0291(10) Uani d . . . 1 . .
H H20A 0.498 0.8904 0.2704 0.044 Uiso calc U . R 1 . .
H H20B 0.4739 0.8494 0.3217 0.044 Uiso calc U . R 1 . .
H H20C 0.4109 0.8133 0.277 0.044 Uiso calc U . R 1 . .
N N1 0.3676(2) 0.54131(19) 0.36582(11) 0.0118(6) Uani d . . . 1 . .
P P1 0.25917(7) 0.61346(6) 0.44681(3) 0.01160(19) Uani d . . . 1 . .
P P2 0.52499(7) 0.65198(6) 0.31966(3) 0.01339(19) Uani d . . . 1 . .
Cl Cl1 0.28629(7) 0.73990(6) 0.33778(3) 0.01563(18) Uani d . . . 1 . .
Cl Cl2 0.44117(8) 0.81652(6) 0.42237(3) 0.0196(2) Uani d . . . 1 . .
Cl Cl3 0.52502(7) 0.59831(6) 0.44288(3) 0.01564(19) Uani d . . . 1 . .
W W1 0.40229(2) 0.66366(2) 0.39071(2) 0.00999(4) Uani d . . . 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.477(4) ?
C1 C2 . 1.533(5) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 P1 . 1.836(3) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.535(5) ?
C3 C6 . 1.542(5) ?
C3 C5 . 1.549(5) ?
C3 P1 . 1.894(4) ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 C10 . 1.530(5) ?
C7 C8 . 1.534(5) ?
C7 C9 . 1.535(5) ?
C7 P1 . 1.884(4) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 N1 . 1.458(5) ?
C11 C12 . 1.538(5) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 P2 . 1.839(4) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 C16 . 1.534(5) ?
C13 C14 . 1.536(5) ?
C13 C15 . 1.542(5) ?
C13 P2 . 1.897(4) ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 C19 . 1.536(6) ?
C17 C18 . 1.538(6) ?
C17 C20 . 1.541(5) ?
C17 P2 . 1.904(4) ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
N1 W1 . 1.938(3) ?
P1 W1 . 2.5683(9) ?
P2 W1 . 2.5873(9) ?
Cl1 W1 . 2.4020(9) ?
Cl2 W1 . 2.4137(9) ?
Cl3 W1 . 2.3811(9) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 114.4(3) ?
N1 C1 H1A . . 108.7 ?
C2 C1 H1A . . 108.7 ?
N1 C1 H1B . . 108.7 ?
C2 C1 H1B . . 108.7 ?
H1A C1 H1B . . 107.6 ?
C1 C2 P1 . . 112.0(2) ?
C1 C2 H2A . . 109.2 ?
P1 C2 H2A . . 109.2 ?
C1 C2 H2B . . 109.2 ?
P1 C2 H2B . . 109.2 ?
H2A C2 H2B . . 107.9 ?
C4 C3 C6 . . 108.5(3) ?
C4 C3 C5 . . 106.9(3) ?
C6 C3 C5 . . 109.0(3) ?
C4 C3 P1 . . 113.1(3) ?
C6 C3 P1 . . 111.1(3) ?
C5 C3 P1 . . 108.0(2) ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C3 C5 H5A . . 109.5 ?
C3 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C3 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C3 C6 H6A . . 109.5 ?
C3 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C3 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C10 C7 C8 . . 107.6(3) ?
C10 C7 C9 . . 109.9(3) ?
C8 C7 C9 . . 107.4(3) ?
C10 C7 P1 . . 109.6(3) ?
C8 C7 P1 . . 109.3(3) ?
C9 C7 P1 . . 112.9(3) ?
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 ?
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 ?
C7 C10 H10A . . 109.5 ?
C7 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C7 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
N1 C11 C12 . . 114.3(3) ?
N1 C11 H11A . . 108.7 ?
C12 C11 H11A . . 108.7 ?
N1 C11 H11B . . 108.7 ?
C12 C11 H11B . . 108.7 ?
H11A C11 H11B . . 107.6 ?
C11 C12 P2 . . 112.0(3) ?
C11 C12 H12A . . 109.2 ?
P2 C12 H12A . . 109.2 ?
C11 C12 H12B . . 109.2 ?
P2 C12 H12B . . 109.2 ?
H12A C12 H12B . . 107.9 ?
C16 C13 C14 . . 109.9(3) ?
C16 C13 C15 . . 106.8(3) ?
C14 C13 C15 . . 108.3(3) ?
C16 C13 P2 . . 112.3(3) ?
C14 C13 P2 . . 110.9(3) ?
C15 C13 P2 . . 108.5(3) ?
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 ?
C13 C15 H15A . . 109.5 ?
C13 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C13 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C13 C16 H16A . . 109.5 ?
C13 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C13 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C19 C17 C18 . . 110.0(3) ?
C19 C17 C20 . . 106.5(3) ?
C18 C17 C20 . . 107.3(3) ?
C19 C17 P2 . . 110.7(3) ?
C18 C17 P2 . . 112.5(3) ?
C20 C17 P2 . . 109.6(3) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C17 C20 H20A . . 109.5 ?
C17 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C17 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C11 N1 C1 . . 110.7(3) ?
C11 N1 W1 . . 125.1(2) ?
C1 N1 W1 . . 124.2(2) ?
C2 P1 C7 . . 105.17(17) ?
C2 P1 C3 . . 105.08(17) ?
C7 P1 C3 . . 110.02(17) ?
C2 P1 W1 . . 93.55(12) ?
C7 P1 W1 . . 121.45(12) ?
C3 P1 W1 . . 117.69(12) ?
C12 P2 C13 . . 104.14(17) ?
C12 P2 C17 . . 104.23(18) ?
C13 P2 C17 . . 109.06(18) ?
C12 P2 W1 . . 92.20(12) ?
C13 P2 W1 . . 119.31(13) ?
C17 P2 W1 . . 122.84(13) ?
N1 W1 Cl3 . . 91.91(9) ?
N1 W1 Cl1 . . 91.76(9) ?
Cl3 W1 Cl1 . . 175.71(3) ?
N1 W1 Cl2 . . 178.56(9) ?
Cl3 W1 Cl2 . . 88.81(3) ?
Cl1 W1 Cl2 . . 87.58(3) ?
N1 W1 P1 . . 78.50(9) ?
Cl3 W1 P1 . . 90.29(3) ?
Cl1 W1 P1 . . 92.62(3) ?
Cl2 W1 P1 . . 100.25(3) ?
N1 W1 P2 . . 78.83(9) ?
Cl3 W1 P2 . . 91.92(3) ?
Cl1 W1 P2 . . 86.61(3) ?
Cl2 W1 P2 . . 102.40(3) ?
P1 W1 P2 . . 157.28(3) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 P1 . . . . 18.2(4) ?
N1 C11 C12 P2 . . . . 23.4(4) ?
C12 C11 N1 C1 . . . . -164.5(3) ?
C12 C11 N1 W1 . . . . 14.4(4) ?
C2 C1 N1 C11 . . . . -161.3(3) ?
C2 C1 N1 W1 . . . . 19.7(4) ?
C1 C2 P1 C7 . . . . -158.1(3) ?
C1 C2 P1 C3 . . . . 85.7(3) ?
C1 C2 P1 W1 . . . . -34.2(3) ?
C10 C7 P1 C2 . . . . -163.8(3) ?
C8 C7 P1 C2 . . . . 78.5(3) ?
C9 C7 P1 C2 . . . . -41.0(3) ?
C10 C7 P1 C3 . . . . -51.2(3) ?
C8 C7 P1 C3 . . . . -168.8(3) ?
C9 C7 P1 C3 . . . . 71.7(3) ?
C10 C7 P1 W1 . . . . 92.2(3) ?
C8 C7 P1 W1 . . . . -25.4(3) ?
C9 C7 P1 W1 . . . . -144.9(2) ?
C4 C3 P1 C2 . . . . 68.6(3) ?
C6 C3 P1 C2 . . . . -169.1(3) ?
C5 C3 P1 C2 . . . . -49.6(3) ?
C4 C3 P1 C7 . . . . -44.2(3) ?
C6 C3 P1 C7 . . . . 78.2(3) ?
C5 C3 P1 C7 . . . . -162.4(2) ?
C4 C3 P1 W1 . . . . 170.9(2) ?
C6 C3 P1 W1 . . . . -66.7(3) ?
C5 C3 P1 W1 . . . . 52.7(3) ?
C11 C12 P2 C13 . . . . 84.3(3) ?
C11 C12 P2 C17 . . . . -161.4(3) ?
C11 C12 P2 W1 . . . . -36.7(3) ?
C16 C13 P2 C12 . . . . 66.1(3) ?
C14 C13 P2 C12 . . . . -170.6(3) ?
C15 C13 P2 C12 . . . . -51.7(3) ?
C16 C13 P2 C17 . . . . -44.7(3) ?
C14 C13 P2 C17 . . . . 78.6(3) ?
C15 C13 P2 C17 . . . . -162.5(3) ?
C16 C13 P2 W1 . . . . 166.9(2) ?
C14 C13 P2 W1 . . . . -69.8(3) ?
C15 C13 P2 W1 . . . . 49.0(3) ?

####################################################################### 
# 
# 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_CW_BS_170118_2
_database_code_depnum_ccdc_archive 'CCDC 1943890'
loop_
_audit_author_name
_audit_author_address
'Christian Wuertele'
;Uni Goettingen
Germany
;
_audit_update_record             
;
2019-07-29 deposited with the CCDC.	2019-09-20 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            BS-C-116
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H94 Cl2 F3 N4 O3 P4 S W2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1414.80
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   19.7515(9)
_cell_length_b                   13.2485(6)
_cell_length_c                   22.2689(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5827.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9341
_cell_measurement_theta_min      2.2559
_cell_measurement_theta_max      27.4560
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       Needle
_exptl_crystal_colour            'clear intense brown'
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.033
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2852

_exptl_absorpt_coefficient_mu    4.232
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_T_max  0.87

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfucus sealed tube'
_diffrn_source_type              'INCOATEC microfocus sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device_type  'Bruker D8 Venture CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            175705
_diffrn_reflns_av_R_equivalents  0.1450
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_full        28.40
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29

_refine_special_details          
;

Refined as a 2-component twin.
;

_reflns_number_total             14544
_reflns_number_gt                12528
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1029
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.082
_refine_ls_number_reflns         14544
_refine_ls_number_parameters     651
_refine_ls_number_restraints     232
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0387P)²+33.6704P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.428
_refine_diff_density_min         -1.729
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 5071 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(4)

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_computing_data_collection       'Bruker Instrument Service vV6.2.4'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 807)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5606(7) 0.4249(10) 0.2913(6) 0.031(3) Uani d . . D 1.0 . .
H H1A 0.5587 0.4524 0.25 0.038 Uiso calc U . R 1.0 . .
H H1B 0.5224 0.3771 0.296 0.038 Uiso calc U . R 1.0 . .
C C2 0.6282(7) 0.3667(10) 0.2995(6) 0.028(3) Uani d . . . 1.0 . .
H H2A 0.6392 0.3288 0.2624 0.033 Uiso calc U . R 1.0 . .
H H2B 0.6242 0.3179 0.333 0.033 Uiso calc U . R 1.0 . .
C C3 0.7194(7) 0.5156(10) 0.2411(5) 0.027(3) Uani d . . . 1.0 . .
C C4 0.6687(7) 0.5973(10) 0.2239(6) 0.031(3) Uani d . . . 1.0 . .
H H4A 0.6782 0.621 0.1831 0.046 Uiso calc U . R 1.0 . .
H H4B 0.6725 0.6539 0.2521 0.046 Uiso calc U . R 1.0 . .
H H4C 0.6227 0.5696 0.2256 0.046 Uiso calc U . R 1.0 . .
C C5 0.7231(9) 0.4351(12) 0.1914(6) 0.045(4) Uani d . . . 1.0 . .
H H5A 0.7421 0.4651 0.1549 0.067 Uiso calc U . R 1.0 . .
H H5B 0.6774 0.4097 0.183 0.067 Uiso calc U . R 1.0 . .
H H5C 0.7519 0.3793 0.2047 0.067 Uiso calc U . R 1.0 . .
C C6 0.7883(7) 0.5660(11) 0.2440(7) 0.038(4) Uani d . . . 1.0 . .
H H6A 0.8234 0.5146 0.2499 0.057 Uiso calc U . R 1.0 . .
H H6B 0.7892 0.6137 0.2777 0.057 Uiso calc U . R 1.0 . .
H H6C 0.7968 0.6024 0.2064 0.057 Uiso calc U . R 1.0 . .
C C7 0.7664(6) 0.3870(10) 0.3506(6) 0.025(3) Uani d . . . 1.0 . .
C C8 0.7381(7) 0.3179(10) 0.3982(6) 0.031(3) Uani d . . . 1.0 . .
H H8A 0.7155 0.2606 0.379 0.046 Uiso calc U . R 1.0 . .
H H8B 0.7055 0.3551 0.4229 0.046 Uiso calc U . R 1.0 . .
H H8C 0.7751 0.2933 0.4236 0.046 Uiso calc U . R 1.0 . .
C C9 0.8132(7) 0.4637(11) 0.3820(9) 0.046(4) Uani d . . . 1.0 . .
H H9A 0.8477 0.4275 0.4051 0.07 Uiso calc U . R 1.0 . .
H H9B 0.7864 0.5062 0.409 0.07 Uiso calc U . R 1.0 . .
H H9C 0.8353 0.5061 0.3517 0.07 Uiso calc U . R 1.0 . .
C C10 0.8066(8) 0.3231(11) 0.3057(7) 0.042(4) Uani d . . . 1.0 . .
H H10A 0.8203 0.3653 0.2717 0.063 Uiso calc U . R 1.0 . .
H H10B 0.7783 0.2674 0.2913 0.063 Uiso calc U . R 1.0 . .
H H10C 0.847 0.2958 0.3255 0.063 Uiso calc U . R 1.0 . .
C C11 0.4810(6) 0.5351(11) 0.3363(6) 0.029(3) Uani d . . D 1.0 . .
H H11A 0.4535 0.4726 0.3348 0.035 Uiso calc U . R 1.0 . .
H H11B 0.47 0.5753 0.3001 0.035 Uiso calc U . R 1.0 . .
C C12 0.4605(6) 0.5957(10) 0.3920(7) 0.031(3) Uani d . . . 1.0 . .
H H12A 0.4542 0.5498 0.4267 0.038 Uiso calc U . R 1.0 . .
H H12B 0.4173 0.6315 0.3846 0.038 Uiso calc U . R 1.0 . .
C C13 0.5149(7) 0.7973(10) 0.3549(6) 0.029(3) Uani d . . . 1.0 . .
C C14 0.4395(7) 0.8205(12) 0.3455(7) 0.039(4) Uani d . . . 1.0 . .
H H14A 0.4348 0.8813 0.3208 0.058 Uiso calc U . R 1.0 . .
H H14B 0.4179 0.8316 0.3846 0.058 Uiso calc U . R 1.0 . .
H H14C 0.4178 0.7634 0.3253 0.058 Uiso calc U . R 1.0 . .
C C15 0.5528(8) 0.8894(10) 0.3775(7) 0.040(3) Uani d . . . 1.0 . .
H H15A 0.5995 0.8706 0.3873 0.06 Uiso calc U . R 1.0 . .
H H15B 0.5304 0.9157 0.4135 0.06 Uiso calc U . R 1.0 . .
H H15C 0.5531 0.9415 0.3462 0.06 Uiso calc U . R 1.0 . .
C C16 0.5464(7) 0.7686(11) 0.2944(6) 0.035(3) Uani d . . . 1.0 . .
H H16A 0.5254 0.7064 0.2796 0.052 Uiso calc U . R 1.0 . .
H H16B 0.5951 0.758 0.2994 0.052 Uiso calc U . R 1.0 . .
H H16C 0.5387 0.8232 0.2655 0.052 Uiso calc U . R 1.0 . .
C C17 0.5135(7) 0.7245(12) 0.4879(6) 0.036(4) Uani d . . . 1.0 . .
C C18 0.5782(8) 0.7780(11) 0.5107(6) 0.037(3) Uani d . . . 1.0 . .
H H18A 0.618 0.7373 0.5004 0.056 Uiso calc U . R 1.0 . .
H H18B 0.5757 0.7861 0.5544 0.056 Uiso calc U . R 1.0 . .
H H18C 0.582 0.8445 0.4917 0.056 Uiso calc U . R 1.0 . .
C C19 0.5046(8) 0.6305(11) 0.5258(6) 0.041(4) Uani d . . . 1.0 . .
H H19A 0.4629 0.5957 0.514 0.061 Uiso calc U . R 1.0 . .
H H19B 0.5018 0.6495 0.5683 0.061 Uiso calc U . R 1.0 . .
H H19C 0.5434 0.5854 0.5198 0.061 Uiso calc U . R 1.0 . .
C C20 0.4527(8) 0.7924(13) 0.4975(7) 0.044(4) Uani d . . . 1.0 . .
H H20A 0.4604 0.8572 0.4775 0.065 Uiso calc U . R 1.0 . .
H H20B 0.4461 0.8035 0.5406 0.065 Uiso calc U . R 1.0 . .
H H20C 0.4123 0.7601 0.4807 0.065 Uiso calc U . R 1.0 . .
C C21 0.5788(8) 0.5331(12) 0.6665(6) 0.048(4) Uani d . . D 1.0 . .
H H21A 0.5792 0.5093 0.7087 0.057 Uiso calc U . R 1.0 . .
H H21B 0.5398 0.5795 0.6625 0.057 Uiso calc U . R 1.0 . .
C C22 0.6442(8) 0.5968(13) 0.6570(7) 0.042(4) Uani d . . . 1.0 . .
H H22A 0.6568 0.6324 0.6945 0.051 Uiso calc U . R 1.0 . .
H H22B 0.6373 0.6474 0.6249 0.051 Uiso calc U . R 1.0 . .
C C23 0.7753(7) 0.5845(9) 0.5974(6) 0.029(3) Uani d . . . 1.0 . .
C C24 0.7437(8) 0.6489(12) 0.5492(6) 0.039(4) Uani d . . . 1.0 . .
H H24A 0.7792 0.6852 0.5274 0.058 Uiso calc U . R 1.0 . .
H H24B 0.7126 0.6975 0.5676 0.058 Uiso calc U . R 1.0 . .
H H24C 0.7187 0.6057 0.5212 0.058 Uiso calc U . R 1.0 . .
C C25 0.8161(8) 0.6515(12) 0.6392(7) 0.040(4) Uani d . . . 1.0 . .
H H25A 0.8497 0.6893 0.6159 0.06 Uiso calc U . R 1.0 . .
H H25B 0.8392 0.6097 0.6691 0.06 Uiso calc U . R 1.0 . .
H H25C 0.7857 0.6989 0.6595 0.06 Uiso calc U . R 1.0 . .
C C26 0.8239(7) 0.5107(11) 0.5630(8) 0.044(4) Uani d . . . 1.0 . .
H H26A 0.7976 0.4698 0.5348 0.066 Uiso calc U . R 1.0 . .
H H26B 0.8467 0.4665 0.5918 0.066 Uiso calc U . R 1.0 . .
H H26C 0.8578 0.5499 0.5408 0.066 Uiso calc U . R 1.0 . .
C C27 0.7430(7) 0.4533(10) 0.7090(6) 0.031(3) Uani d . . . 1.0 . .
C C28 0.7488(10) 0.5394(13) 0.7578(8) 0.055(5) Uani d . . . 1.0 . .
H H28A 0.7751 0.5957 0.7414 0.082 Uiso calc U . R 1.0 . .
H H28B 0.7715 0.5128 0.7936 0.082 Uiso calc U . R 1.0 . .
H H28C 0.7034 0.563 0.7686 0.082 Uiso calc U . R 1.0 . .
C C29 0.8132(7) 0.4075(13) 0.7026(9) 0.052(5) Uani d . . . 1.0 . .
H H29A 0.8141 0.3624 0.6677 0.078 Uiso calc U . R 1.0 . .
H H29B 0.8243 0.3692 0.7389 0.078 Uiso calc U . R 1.0 . .
H H29C 0.8465 0.4615 0.697 0.078 Uiso calc U . R 1.0 . .
C C30 0.6965(9) 0.3699(13) 0.7303(7) 0.047(4) Uani d . . . 1.0 . .
H H30A 0.6512 0.3974 0.7374 0.07 Uiso calc U . R 1.0 . .
H H30B 0.7142 0.3414 0.7678 0.07 Uiso calc U . R 1.0 . .
H H30C 0.6942 0.3169 0.6997 0.07 Uiso calc U . R 1.0 . .
C C31 0.4978(7) 0.4168(14) 0.6299(7) 0.049(4) Uani d . . D 1.0 . .
H H33A 0.4684 0.4774 0.6301 0.059 Uiso calc U . R 1.0 . .
H H33B 0.489 0.3791 0.6674 0.059 Uiso calc U . R 1.0 . .
C C32 0.4781(7) 0.3514(13) 0.5775(8) 0.051(4) Uani d . . . 1.0 . .
H H32A 0.4654 0.3949 0.5431 0.061 Uiso calc U . R 1.0 . .
H H32B 0.4381 0.3104 0.5885 0.061 Uiso calc U . R 1.0 . .
C C33 0.5291(8) 0.2229(11) 0.4775(6) 0.047(4) Uani d . . D 1.0 . .
C C34 0.4648(10) 0.1590(17) 0.4722(9) 0.074(7) Uani d . . D 1.0 . .
H H34A 0.4269 0.1947 0.4912 0.112 Uiso calc U . R 1.0 . .
H H34B 0.4717 0.0941 0.4923 0.112 Uiso calc U . R 1.0 . .
H H34C 0.4545 0.1475 0.4297 0.112 Uiso calc U . R 1.0 . .
C C35 0.5935(9) 0.1696(15) 0.4541(9) 0.064(5) Uani d . . D 1.0 . .
H H35A 0.5954 0.1008 0.4702 0.095 Uiso calc U . R 1.0 . .
H H35B 0.6336 0.2072 0.4671 0.095 Uiso calc U . R 1.0 . .
H H35C 0.5922 0.167 0.4101 0.095 Uiso calc U . R 1.0 . .
C C36 0.5146(9) 0.3151(12) 0.4388(8) 0.058(5) Uani d . . D 1.0 . .
H H36A 0.5507 0.365 0.4444 0.086 Uiso calc U . R 1.0 . .
H H36B 0.4712 0.3447 0.4506 0.086 Uiso calc U . R 1.0 . .
H H36C 0.5127 0.295 0.3965 0.086 Uiso calc U . R 1.0 . .
C C37 0.5416(9) 0.1631(13) 0.6110(8) 0.067(6) Uani d . . D 1.0 . .
C C38 0.4699(9) 0.1310(15) 0.6281(10) 0.066(4) Uani d . . D 1.0 . .
H H38A 0.4415 0.1911 0.6333 0.098 Uiso calc U . R 1.0 . .
H H38B 0.4712 0.0928 0.6658 0.098 Uiso calc U . R 1.0 . .
H H38C 0.4509 0.0885 0.5962 0.098 Uiso calc U . R 1.0 . .
C C39 0.5765(8) 0.1954(14) 0.6687(7) 0.052(5) Uani d . . D 1.0 . .
H H39A 0.6249 0.2055 0.6609 0.079 Uiso calc U . R 1.0 . .
H H39B 0.5707 0.1428 0.6992 0.079 Uiso calc U . R 1.0 . .
H H39C 0.5565 0.2586 0.683 0.079 Uiso calc U . R 1.0 . .
C C41 0.8177(8) 1.0866(6) 0.4784(5) 0.081(7) Uani d . . G 1.0 . .
H H41 0.833 1.1545 0.4814 0.097 Uiso calc U . R 1.0 . .
C C43 0.7943(7) 1.0497(7) 0.4238(4) 0.069(6) Uani d . . G 1.0 . .
H H43 0.7936 1.0923 0.3895 0.082 Uiso calc U . R 1.0 . .
C C42 0.7720(7) 0.9505(8) 0.4194(4) 0.045(4) Uani d . . G 1.0 . .
H H42 0.756 0.9253 0.3821 0.054 Uiso calc U . R 1.0 . .
C C44 0.7731(7) 0.8882(6) 0.4696(4) 0.062(6) Uani d . . G 1.0 . .
H H44 0.7579 0.8204 0.4666 0.074 Uiso calc U . R 1.0 . .
C C45 0.7965(7) 0.9251(7) 0.5242(4) 0.048(4) Uani d . . G 1.0 . .
H H45 0.7973 0.8825 0.5585 0.058 Uiso calc U . R 1.0 . .
C C46 0.8188(8) 1.0243(8) 0.5286(4) 0.072(7) Uani d . . G 1.0 . .
H H46 0.8349 1.0496 0.5659 0.087 Uiso calc U . R 1.0 . .
Cl Cl1 0.70272(14) 0.7059(2) 0.37220(12) 0.0225(6) Uani d U . . 1.0 . .
Cl Cl2 0.72648(19) 0.2609(3) 0.58133(18) 0.0383(8) Uani d U . . 1.0 . .
F F3 0.4674(6) 0.7406(8) 0.6853(5) 0.058(3) Uani d U . . 1.0 . .
N N1 0.5523(5) 0.5077(8) 0.3341(4) 0.022(2) Uani d U . D 1.0 . .
N N2 0.5654(6) 0.4481(7) 0.6298(6) 0.035(3) Uani d U . D 1.0 . .
N N3 0.6393(5) 0.5116(7) 0.4538(4) 0.0164(18) Uani d U . . 1.0 . .
N N4 0.6424(5) 0.4569(8) 0.5003(5) 0.024(2) Uani d U . . 1.0 . .
P P1 0.69508(15) 0.4588(2) 0.31566(13) 0.0173(6) Uani d U . . 1.0 . .
P P2 0.52767(16) 0.6865(3) 0.40812(15) 0.0241(7) Uani d U . . 1.0 . .
P P3 0.71154(18) 0.5046(3) 0.63508(15) 0.0306(8) Uani d U . . 1.0 . .
P P4 0.54959(18) 0.2648(3) 0.55431(18) 0.0365(10) Uani d U . . 1.0 . .
S S1 0.4935(2) 0.8847(3) 0.76217(18) 0.0389(8) Uani d U . . 1.0 . .
W W1 0.62521(2) 0.57102(3) 0.38316(2) 0.01413(9) Uani d U . . 1.0 . .
W W2 0.63947(2) 0.39123(3) 0.57170(2) 0.01921(10) Uani d U . . 1.0 . .
C C40 0.5843(10) 0.0725(12) 0.5898(9) 0.066(4) Uani d . . D 1.0 . .
H H40A 0.5632 0.0421 0.5543 0.098 Uiso calc U . R 1.0 . .
H H40B 0.5868 0.0222 0.6221 0.098 Uiso calc U . R 1.0 . .
H H40C 0.6301 0.0955 0.5797 0.098 Uiso calc U . R 1.0 . .
C C47 0.5061(11) 0.8185(14) 0.6914(9) 0.026(3) Uani d U P . 0.673(11) A 1
F F1 0.5675(8) 0.7947(12) 0.6815(8) 0.055(4) Uani d U P . 0.673(11) A 1
F F2 0.4851(7) 0.8779(9) 0.6454(5) 0.038(3) Uani d U P . 0.673(11) A 1
O O1 0.5364(8) 0.9699(11) 0.7576(6) 0.037(3) Uani d U P . 0.673(11) A 1
O O2 0.5160(8) 0.8101(12) 0.8050(6) 0.033(3) Uani d U P . 0.673(11) A 1
O O3 0.4238(8) 0.9019(16) 0.7637(8) 0.050(4) Uani d U P . 0.673(11) A 1
C C47A 0.534(2) 0.799(3) 0.7149(18) 0.026(3) Uani d U P . 0.327(11) A 2
F F1A 0.5842(16) 0.852(3) 0.6829(15) 0.052(7) Uani d U P . 0.327(11) A 2
F F2A 0.5582(16) 0.728(2) 0.7481(15) 0.056(7) Uani d U P . 0.327(11) A 2
O O1A 0.4648(16) 0.970(2) 0.7299(14) 0.040(6) Uani d U P . 0.327(11) A 2
O O2A 0.5367(17) 0.927(2) 0.8019(15) 0.042(7) Uani d U P . 0.327(11) A 2
O O3A 0.441(2) 0.845(3) 0.7895(16) 0.043(7) Uani d U P . 0.327(11) A 2


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.463(13) ?
C1 C2 . 1.553(19) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 P1 . 1.835(13) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C6 . 1.517(19) ?
C3 C4 . 1.524(18) ?
C3 C5 . 1.537(18) ?
C3 P1 . 1.886(12) ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 C8 . 1.507(18) ?
C7 C10 . 1.532(18) ?
C7 C9 . 1.542(19) ?
C7 P1 . 1.869(12) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 N1 . 1.456(13) ?
C11 C12 . 1.533(18) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 P2 . 1.827(13) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 C15 . 1.52(2) ?
C13 C16 . 1.532(18) ?
C13 C14 . 1.535(19) ?
C13 P2 . 1.903(13) ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 C20 . 1.516(18) ?
C17 C19 . 1.52(2) ?
C17 C18 . 1.55(2) ?
C17 P2 . 1.867(14) ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 N2 . 1.416(16) ?
C21 C22 . 1.56(2) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 P3 . 1.871(15) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 C24 . 1.506(18) ?
C23 C25 . 1.517(18) ?
C23 C26 . 1.57(2) ?
C23 P3 . 1.848(13) ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 C30 . 1.51(2) ?
C27 C29 . 1.52(2) ?
C27 C28 . 1.58(2) ?
C27 P3 . 1.886(13) ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 N2 . 1.399(15) ?
C31 C32 . 1.50(2) ?
C31 H33A . 0.99 ?
C31 H33B . 0.99 ?
C32 P4 . 1.891(18) ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C33 C36 . 1.523(16) ?
C33 C34 . 1.531(16) ?
C33 C35 . 1.545(17) ?
C33 P4 . 1.843(15) ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 C39 . 1.519(18) ?
C37 C38 . 1.527(17) ?
C37 C40 . 1.541(18) ?
C37 P4 . 1.854(18) ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C41 C43 . 1.39 ?
C41 C46 . 1.39 ?
C41 H41 . 0.95 ?
C43 C42 . 1.39 ?
C43 H43 . 0.95 ?
C42 C44 . 1.39 ?
C42 H42 . 0.95 ?
C44 C45 . 1.39 ?
C44 H44 . 0.95 ?
C45 C46 . 1.39 ?
C45 H45 . 0.95 ?
C46 H46 . 0.95 ?
Cl1 W1 . 2.366(3) ?
Cl2 W2 . 2.446(3) ?
F3 C47 . 1.29(2) ?
F3 C47A . 1.65(5) ?
N1 W1 . 1.993(10) ?
N2 W2 . 2.093(13) ?
N3 N4 . 1.266(12) ?
N3 W1 . 1.781(9) ?
N4 W2 . 1.813(10) ?
P1 W1 . 2.524(3) ?
P2 W1 . 2.522(3) ?
P3 W2 . 2.504(4) ?
P4 W2 . 2.471(3) ?
S1 O3A . 1.31(3) ?
S1 O2A . 1.35(3) ?
S1 O3 . 1.397(16) ?
S1 O1 . 1.415(15) ?
S1 O2 . 1.443(15) ?
S1 O1A . 1.45(3) ?
S1 C47A . 1.74(4) ?
S1 C47 . 1.820(18) ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C47 F1 . 1.27(3) ?
C47 F2 . 1.36(2) ?
C47A F2A . 1.29(5) ?
C47A F1A . 1.41(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 113.1(10) ?
N1 C1 H1A . . 109.0 ?
C2 C1 H1A . . 109.0 ?
N1 C1 H1B . . 109.0 ?
C2 C1 H1B . . 109.0 ?
H1A C1 H1B . . 107.8 ?
C1 C2 P1 . . 108.1(9) ?
C1 C2 H2A . . 110.1 ?
P1 C2 H2A . . 110.1 ?
C1 C2 H2B . . 110.1 ?
P1 C2 H2B . . 110.1 ?
H2A C2 H2B . . 108.4 ?
C6 C3 C4 . . 106.7(11) ?
C6 C3 C5 . . 107.1(12) ?
C4 C3 C5 . . 110.1(12) ?
C6 C3 P1 . . 111.5(10) ?
C4 C3 P1 . . 109.7(9) ?
C5 C3 P1 . . 111.7(9) ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C3 C5 H5A . . 109.5 ?
C3 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C3 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C3 C6 H6A . . 109.5 ?
C3 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C3 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C8 C7 C10 . . 108.4(11) ?
C8 C7 C9 . . 107.7(13) ?
C10 C7 C9 . . 110.4(11) ?
C8 C7 P1 . . 108.8(8) ?
C10 C7 P1 . . 113.6(10) ?
C9 C7 P1 . . 107.8(9) ?
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 ?
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 ?
C7 C10 H10A . . 109.5 ?
C7 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C7 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
N1 C11 C12 . . 114.4(10) ?
N1 C11 H11A . . 108.7 ?
C12 C11 H11A . . 108.7 ?
N1 C11 H11B . . 108.7 ?
C12 C11 H11B . . 108.7 ?
H11A C11 H11B . . 107.6 ?
C11 C12 P2 . . 108.2(9) ?
C11 C12 H12A . . 110.1 ?
P2 C12 H12A . . 110.1 ?
C11 C12 H12B . . 110.1 ?
P2 C12 H12B . . 110.1 ?
H12A C12 H12B . . 108.4 ?
C15 C13 C16 . . 106.9(12) ?
C15 C13 C14 . . 111.3(12) ?
C16 C13 C14 . . 108.8(11) ?
C15 C13 P2 . . 110.4(9) ?
C16 C13 P2 . . 107.6(9) ?
C14 C13 P2 . . 111.6(10) ?
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 ?
C13 C15 H15A . . 109.5 ?
C13 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C13 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C13 C16 H16A . . 109.5 ?
C13 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C13 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C20 C17 C19 . . 108.4(12) ?
C20 C17 C18 . . 109.7(13) ?
C19 C17 C18 . . 106.8(12) ?
C20 C17 P2 . . 114.4(10) ?
C19 C17 P2 . . 109.0(10) ?
C18 C17 P2 . . 108.2(10) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C17 C20 H20A . . 109.5 ?
C17 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C17 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
N2 C21 C22 . . 120.5(12) ?
N2 C21 H21A . . 107.2 ?
C22 C21 H21A . . 107.2 ?
N2 C21 H21B . . 107.2 ?
C22 C21 H21B . . 107.2 ?
H21A C21 H21B . . 106.8 ?
C21 C22 P3 . . 105.7(11) ?
C21 C22 H22A . . 110.6 ?
P3 C22 H22A . . 110.6 ?
C21 C22 H22B . . 110.6 ?
P3 C22 H22B . . 110.6 ?
H22A C22 H22B . . 108.7 ?
C24 C23 C25 . . 109.0(11) ?
C24 C23 C26 . . 105.0(12) ?
C25 C23 C26 . . 109.8(12) ?
C24 C23 P3 . . 111.4(10) ?
C25 C23 P3 . . 114.8(10) ?
C26 C23 P3 . . 106.3(9) ?
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 ?
C23 C25 H25A . . 109.5 ?
C23 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C23 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C23 C26 H26A . . 109.5 ?
C23 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C23 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C30 C27 C29 . . 106.9(12) ?
C30 C27 C28 . . 110.8(13) ?
C29 C27 C28 . . 106.6(13) ?
C30 C27 P3 . . 109.7(10) ?
C29 C27 P3 . . 111.2(10) ?
C28 C27 P3 . . 111.4(10) ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C27 C29 H29A . . 109.5 ?
C27 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C27 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C27 C30 H30A . . 109.5 ?
C27 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C27 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
N2 C31 C32 . . 114.6(13) ?
N2 C31 H33A . . 108.6 ?
C32 C31 H33A . . 108.6 ?
N2 C31 H33B . . 108.6 ?
C32 C31 H33B . . 108.6 ?
H33A C31 H33B . . 107.6 ?
C31 C32 P4 . . 111.6(10) ?
C31 C32 H32A . . 109.3 ?
P4 C32 H32A . . 109.3 ?
C31 C32 H32B . . 109.3 ?
P4 C32 H32B . . 109.3 ?
H32A C32 H32B . . 108.0 ?
C36 C33 C34 . . 104.1(13) ?
C36 C33 C35 . . 109.2(14) ?
C34 C33 C35 . . 113.8(15) ?
C36 C33 P4 . . 108.9(11) ?
C34 C33 P4 . . 114.9(11) ?
C35 C33 P4 . . 105.7(11) ?
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 ?
C33 C35 H35A . . 109.5 ?
C33 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C33 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C33 C36 H36A . . 109.5 ?
C33 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C33 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C39 C37 C38 . . 106.8(15) ?
C39 C37 C40 . . 103.2(16) ?
C38 C37 C40 . . 111.6(14) ?
C39 C37 P4 . . 109.4(11) ?
C38 C37 P4 . . 116.9(13) ?
C40 C37 P4 . . 108.2(11) ?
C37 C38 H38A . . 109.5 ?
C37 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C37 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C37 C39 H39A . . 109.5 ?
C37 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C37 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C43 C41 C46 . . 120.0 ?
C43 C41 H41 . . 120.0 ?
C46 C41 H41 . . 120.0 ?
C41 C43 C42 . . 120.0 ?
C41 C43 H43 . . 120.0 ?
C42 C43 H43 . . 120.0 ?
C44 C42 C43 . . 120.0 ?
C44 C42 H42 . . 120.0 ?
C43 C42 H42 . . 120.0 ?
C45 C44 C42 . . 120.0 ?
C45 C44 H44 . . 120.0 ?
C42 C44 H44 . . 120.0 ?
C46 C45 C44 . . 120.0 ?
C46 C45 H45 . . 120.0 ?
C44 C45 H45 . . 120.0 ?
C45 C46 C41 . . 120.0 ?
C45 C46 H46 . . 120.0 ?
C41 C46 H46 . . 120.0 ?
C11 N1 C1 . . 108.5(10) ?
C11 N1 W1 . . 125.2(8) ?
C1 N1 W1 . . 126.3(8) ?
C31 N2 C21 . . 114.4(13) ?
C31 N2 W2 . . 124.1(10) ?
C21 N2 W2 . . 120.8(9) ?
N4 N3 W1 . . 169.7(8) ?
N3 N4 W2 . . 172.3(10) ?
C2 P1 C7 . . 106.6(6) ?
C2 P1 C3 . . 106.0(6) ?
C7 P1 C3 . . 112.2(6) ?
C2 P1 W1 . . 96.6(4) ?
C7 P1 W1 . . 117.6(4) ?
C3 P1 W1 . . 115.4(4) ?
C12 P2 C17 . . 104.8(7) ?
C12 P2 C13 . . 106.9(7) ?
C17 P2 C13 . . 111.3(6) ?
C12 P2 W1 . . 96.5(4) ?
C17 P2 W1 . . 119.2(4) ?
C13 P2 W1 . . 115.6(5) ?
C23 P3 C22 . . 103.2(7) ?
C23 P3 C27 . . 112.2(6) ?
C22 P3 C27 . . 104.0(7) ?
C23 P3 W2 . . 118.4(5) ?
C22 P3 W2 . . 97.7(6) ?
C27 P3 W2 . . 117.6(5) ?
C33 P4 C37 . . 113.2(7) ?
C33 P4 C32 . . 105.8(7) ?
C37 P4 C32 . . 101.0(7) ?
C33 P4 W2 . . 120.5(4) ?
C37 P4 W2 . . 116.6(6) ?
C32 P4 W2 . . 94.7(5) ?
O3A S1 O2A . . 111.(2) ?
O3 S1 O1 . . 117.6(11) ?
O3 S1 O2 . . 113.5(11) ?
O1 S1 O2 . . 114.2(9) ?
O3A S1 O1A . . 103.(2) ?
O2A S1 O1A . . 104.6(19) ?
O3A S1 C47A . . 112.(2) ?
O2A S1 C47A . . 112.(2) ?
O1A S1 C47A . . 113.(2) ?
O3 S1 C47 . . 103.5(10) ?
O1 S1 C47 . . 103.9(9) ?
O2 S1 C47 . . 101.5(9) ?
N3 W1 N1 . . 114.2(4) ?
N3 W1 Cl1 . . 108.9(3) ?
N1 W1 Cl1 . . 136.8(3) ?
N3 W1 P2 . . 101.1(3) ?
N1 W1 P2 . . 79.8(3) ?
Cl1 W1 P2 . . 93.38(11) ?
N3 W1 P1 . . 100.4(3) ?
N1 W1 P1 . . 79.7(3) ?
Cl1 W1 P1 . . 91.69(10) ?
P2 W1 P1 . . 154.94(10) ?
N4 W2 N2 . . 113.0(5) ?
N4 W2 Cl2 . . 113.2(4) ?
N2 W2 Cl2 . . 133.7(3) ?
N4 W2 P4 . . 102.2(3) ?
N2 W2 P4 . . 80.7(3) ?
Cl2 W2 P4 . . 92.29(12) ?
N4 W2 P3 . . 100.8(3) ?
N2 W2 P3 . . 80.4(3) ?
Cl2 W2 P3 . . 88.55(13) ?
P4 W2 P3 . . 154.55(12) ?
C37 C40 H40A . . 109.5 ?
C37 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C37 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
F1 C47 F3 . . 110.4(17) ?
F1 C47 F2 . . 107.6(17) ?
F3 C47 F2 . . 101.7(17) ?
F1 C47 S1 . . 113.6(16) ?
F3 C47 S1 . . 113.3(13) ?
F2 C47 S1 . . 109.3(13) ?
F2A C47A F1A . . 113.(4) ?
F2A C47A F3 . . 101.(3) ?
F1A C47A F3 . . 126.(3) ?
F2A C47A S1 . . 108.(3) ?
F1A C47A S1 . . 107.(3) ?
F3 C47A S1 . . 101.(2) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 P1 . . . . -40.1(13) ?
N1 C11 C12 P2 . . . . 40.2(14) ?
N2 C21 C22 P3 . . . . -35.6(16) ?
N2 C31 C32 P4 . . . . 35.7(18) ?
C46 C41 C43 C42 . . . . 0 ?
C41 C43 C42 C44 . . . . 0 ?
C43 C42 C44 C45 . . . . 0 ?
C42 C44 C45 C46 . . . . 0 ?
C44 C45 C46 C41 . . . . 0 ?
C43 C41 C46 C45 . . . . 0 ?
C12 C11 N1 C1 . . . . 161.5(11) ?
C12 C11 N1 W1 . . . . -17.1(16) ?
C2 C1 N1 C11 . . . . -161.7(11) ?
C2 C1 N1 W1 . . . . 17.0(16) ?
C32 C31 N2 C21 . . . . 160.8(13) ?
C32 C31 N2 W2 . . . . -10.4(19) ?
C22 C21 N2 C31 . . . . -161.2(13) ?
C22 C21 N2 W2 . . . . 10.2(17) ?
C1 C2 P1 C7 . . . . 160.9(9) ?
C1 C2 P1 C3 . . . . -79.4(10) ?
C1 C2 P1 W1 . . . . 39.5(9) ?
C8 C7 P1 C2 . . . . -46.5(10) ?
C10 C7 P1 C2 . . . . 74.4(11) ?
C9 C7 P1 C2 . . . . -163.0(11) ?
C8 C7 P1 C3 . . . . -162.1(9) ?
C10 C7 P1 C3 . . . . -41.2(12) ?
C9 C7 P1 C3 . . . . 81.4(11) ?
C8 C7 P1 W1 . . . . 60.5(10) ?
C10 C7 P1 W1 . . . . -178.7(8) ?
C9 C7 P1 W1 . . . . -56.1(11) ?
C6 C3 P1 C2 . . . . -161.1(9) ?
C4 C3 P1 C2 . . . . 81.0(10) ?
C5 C3 P1 C2 . . . . -41.3(12) ?
C6 C3 P1 C7 . . . . -45.2(11) ?
C4 C3 P1 C7 . . . . -163.1(9) ?
C5 C3 P1 C7 . . . . 74.6(12) ?
C6 C3 P1 W1 . . . . 93.3(10) ?
C4 C3 P1 W1 . . . . -24.7(11) ?
C5 C3 P1 W1 . . . . -146.9(9) ?
C11 C12 P2 C17 . . . . -161.6(9) ?
C11 C12 P2 C13 . . . . 80.1(10) ?
C11 C12 P2 W1 . . . . -39.1(9) ?
C20 C17 P2 C12 . . . . -72.6(13) ?
C19 C17 P2 C12 . . . . 49.0(12) ?
C18 C17 P2 C12 . . . . 164.8(9) ?
C20 C17 P2 C13 . . . . 42.6(14) ?
C19 C17 P2 C13 . . . . 164.2(10) ?
C18 C17 P2 C13 . . . . -80.0(10) ?
C20 C17 P2 W1 . . . . -178.9(10) ?
C19 C17 P2 W1 . . . . -57.3(12) ?
C18 C17 P2 W1 . . . . 58.5(11) ?
C24 C23 P3 C22 . . . . -51.7(11) ?
C25 C23 P3 C22 . . . . 72.8(12) ?
C26 C23 P3 C22 . . . . -165.5(10) ?
C24 C23 P3 C27 . . . . -163.0(10) ?
C25 C23 P3 C27 . . . . -38.5(13) ?
C26 C23 P3 C27 . . . . 83.2(11) ?
C24 C23 P3 W2 . . . . 54.8(11) ?
C25 C23 P3 W2 . . . . 179.4(9) ?
C26 C23 P3 W2 . . . . -59.0(10) ?
C21 C22 P3 C23 . . . . 159.2(10) ?
C21 C22 P3 C27 . . . . -83.5(11) ?
C21 C22 P3 W2 . . . . 37.6(10) ?
C30 C27 P3 C23 . . . . -166.5(10) ?
C29 C27 P3 C23 . . . . -48.4(12) ?
C28 C27 P3 C23 . . . . 70.4(12) ?
C30 C27 P3 C22 . . . . 82.6(12) ?
C29 C27 P3 C22 . . . . -159.2(11) ?
C28 C27 P3 C22 . . . . -40.4(13) ?
C30 C27 P3 W2 . . . . -24.1(12) ?
C29 C27 P3 W2 . . . . 94.1(11) ?
C28 C27 P3 W2 . . . . -147.1(10) ?
C36 C33 P4 C37 . . . . 161.7(11) ?
C34 C33 P4 C37 . . . . 45.4(16) ?
C35 C33 P4 C37 . . . . -81.0(12) ?
C36 C33 P4 C32 . . . . 52.0(12) ?
C34 C33 P4 C32 . . . . -64.3(15) ?
C35 C33 P4 C32 . . . . 169.3(10) ?
C36 C33 P4 W2 . . . . -53.5(12) ?
C34 C33 P4 W2 . . . . -169.8(12) ?
C35 C33 P4 W2 . . . . 63.8(11) ?
C39 C37 P4 C33 . . . . 165.2(11) ?
C38 C37 P4 C33 . . . . -73.4(16) ?
C40 C37 P4 C33 . . . . 53.4(14) ?
C39 C37 P4 C32 . . . . -82.2(13) ?
C38 C37 P4 C32 . . . . 39.2(16) ?
C40 C37 P4 C32 . . . . 166.1(12) ?
C39 C37 P4 W2 . . . . 18.9(14) ?
C38 C37 P4 W2 . . . . 140.3(13) ?
C40 C37 P4 W2 . . . . -92.9(12) ?
C31 C32 P4 C33 . . . . -161.8(11) ?
C31 C32 P4 C37 . . . . 80.0(12) ?
C31 C32 P4 W2 . . . . -38.2(11) ?
N4 N3 W1 N1 . . . . 11.(5) ?
N4 N3 W1 Cl1 . . . . -168.(5) ?
N4 N3 W1 P2 . . . . 95.(5) ?
N4 N3 W1 P1 . . . . -72.(5) ?
O3 S1 C47 F1 . . . . -179.5(17) ?
O1 S1 C47 F1 . . . . 57.2(18) ?
O2 S1 C47 F1 . . . . -61.6(18) ?
O3 S1 C47 F3 . . . . -52.4(19) ?
O1 S1 C47 F3 . . . . -175.8(15) ?
O2 S1 C47 F3 . . . . 65.4(17) ?
O3 S1 C47 F2 . . . . 60.3(17) ?
O1 S1 C47 F2 . . . . -63.1(16) ?
O2 S1 C47 F2 . . . . 178.1(14) ?
O3A S1 C47A F2A . . . . -65.(4) ?
O2A S1 C47A F2A . . . . 61.(4) ?
O1A S1 C47A F2A . . . . 179.(3) ?
O3A S1 C47A F1A . . . . 174.(3) ?
O2A S1 C47A F1A . . . . -61.(4) ?
O1A S1 C47A F1A . . . . 57.(4) ?
O3A S1 C47A F3 . . . . 40.(3) ?
O2A S1 C47A F3 . . . . 166.(2) ?
O1A S1 C47A F3 . . . . -76.(2) ?

####################################################################### 
# 
# 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_CW_BS_181217
_database_code_depnum_ccdc_archive 'CCDC 1943891'
loop_
_audit_author_name
_audit_author_address
'Christian Wuertele'
;Uni Goettingen
Germany
;
_audit_update_record             
;
2019-07-29 deposited with the CCDC.	2019-09-20 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            BS-C-103
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100 H152 B2 Cl2 N4 O3 P4 W2'
_chemical_formula_iupac          ?
_chemical_formula_weight         2042.35

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   35.4758(14)
_cell_length_b                   14.6906(6)
_cell_length_c                   24.6143(17)
_cell_angle_alpha                90
_cell_angle_beta                 131.4330(10)
_cell_angle_gamma                90
_cell_volume                     9617.5(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1075
_cell_measurement_theta_min      2.2310
_cell_measurement_theta_max      29.1012
_cell_measurement_temperature    101.(2)

_exptl_crystal_description       Plate
_exptl_crystal_colour            'clear intense yellow-brown'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.076
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4224

_exptl_absorpt_coefficient_mu    2.563
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.83

_exptl_special_details           
;
;

_diffrn_ambient_temperature      101.(2)

_diffrn_source                   'microfucus sealed tube'
_diffrn_source_type              'INCOATEC microfocus sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device_type  'Bruker D8 Venture CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            139562
_diffrn_reflns_av_R_equivalents  0.1073
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         30.61
_diffrn_reflns_theta_full        30.61
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       35

_refine_special_details          
;
;

_reflns_number_total             14725
_reflns_number_gt                10756
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0700
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.017
_refine_ls_number_reflns         14725
_refine_ls_number_parameters     586
_refine_ls_number_restraints     90
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+37.2640P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.601
_refine_diff_density_min         -1.376
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_computing_data_collection       'Bruker Instrument Service vV6.2.4'
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 807)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W W1 0.41838(2) 0.73204(2) 0.71487(2) 0.01280(3) Uani d . . . 1.0 . .
C C1 0.44155(12) 0.6572(2) 0.85174(16) 0.0211(7) Uani d . . . 1.0 . .
H H1A 0.4698 0.6147 0.8849 0.025 Uiso calc U . R 1.0 . .
H H1B 0.4151 0.6428 0.8534 0.025 Uiso calc U . R 1.0 . .
B B1 0.62478(13) 0.2990(3) 0.66589(19) 0.0201(7) Uani d . . . 1.0 . .
P P1 0.42405(3) 0.83438(6) 0.80391(4) 0.01914(17) Uani d . . . 1.0 . .
Cl Cl1 0.36447(3) 0.83545(6) 0.61965(4) 0.02631(17) Uani d . . . 1.0 . .
N N1 0.42115(9) 0.64134(17) 0.77710(13) 0.0166(5) Uani d . . . 1.0 . .
P P2 0.38137(3) 0.59572(6) 0.63141(4) 0.01636(16) Uani d . . . 1.0 . .
C C2 0.45998(12) 0.7540(2) 0.87934(16) 0.0221(7) Uani d . . . 1.0 . .
H H2A 0.4961 0.7585 0.9044 0.027 Uiso calc U . R 1.0 . .
H H2B 0.4561 0.7694 0.9146 0.027 Uiso calc U . R 1.0 . .
N N2 0.47730(9) 0.74162(17) 0.73679(13) 0.0153(5) Uani d . . . 1.0 . .
C C7 0.36361(13) 0.8572(2) 0.78429(19) 0.0264(7) Uani d . . . 1.0 . .
C C6 0.43090(16) 1.0167(3) 0.7791(2) 0.0397(9) Uani d . . . 1.0 . .
H H6A 0.4158 0.9953 0.7307 0.059 Uiso calc U . R 1.0 . .
H H6B 0.4522 1.0698 0.792 0.059 Uiso calc U . R 1.0 . .
H H6C 0.4042 1.0338 0.7792 0.059 Uiso calc U . R 1.0 . .
C C5 0.48515(13) 0.9703(2) 0.91097(18) 0.0292(8) Uani d . . . 1.0 . .
H H5A 0.508 1.0218 0.927 0.044 Uiso calc U . R 1.0 . .
H H5B 0.5037 0.9197 0.9452 0.044 Uiso calc U . R 1.0 . .
H H5C 0.4577 0.9888 0.9089 0.044 Uiso calc U . R 1.0 . .
C C4 0.50660(15) 0.9179(3) 0.8383(2) 0.0391(10) Uani d . . . 1.0 . .
H H4A 0.4933 0.9009 0.7899 0.059 Uiso calc U . R 1.0 . .
H H4B 0.5263 0.8673 0.8718 0.059 Uiso calc U . R 1.0 . .
H H4C 0.5282 0.9716 0.8551 0.059 Uiso calc U . R 1.0 . .
C C3 0.46332(13) 0.9396(2) 0.83517(19) 0.0278(8) Uani d . . . 1.0 . .
C C8 0.34283(14) 0.7666(3) 0.7862(2) 0.0382(9) Uani d . . . 1.0 . .
H H8A 0.3086 0.7759 0.7673 0.057 Uiso calc U . R 1.0 . .
H H8B 0.3644 0.7446 0.8363 0.057 Uiso calc U . R 1.0 . .
H H8C 0.3422 0.7216 0.7563 0.057 Uiso calc U . R 1.0 . .
C C9 0.36971(15) 0.9211(3) 0.8386(2) 0.0449(11) Uani d . . . 1.0 . .
H H9A 0.379 0.9819 0.8345 0.067 Uiso calc U . R 1.0 . .
H H9B 0.3961 0.8979 0.8878 0.067 Uiso calc U . R 1.0 . .
H H9C 0.3379 0.9246 0.8283 0.067 Uiso calc U . R 1.0 . .
C C10 0.32286(14) 0.8953(3) 0.7073(2) 0.0410(10) Uani d . . . 1.0 . .
H H10A 0.315 0.8501 0.6717 0.062 Uiso calc U . R 1.0 . .
H H10B 0.3352 0.9511 0.7018 0.062 Uiso calc U . R 1.0 . .
H H10C 0.2925 0.9089 0.6993 0.062 Uiso calc U . R 1.0 . .
C C12 0.40312(12) 0.5072(2) 0.69906(17) 0.0219(7) Uani d . . . 1.0 . .
H H12A 0.3798 0.4547 0.6756 0.026 Uiso calc U . R 1.0 . .
H H12B 0.4368 0.4857 0.72 0.026 Uiso calc U . R 1.0 . .
C C11 0.40563(12) 0.5451(2) 0.75942(17) 0.0208(7) Uani d . . . 1.0 . .
H H11A 0.3721 0.5387 0.7445 0.025 Uiso calc U . R 1.0 . .
H H11B 0.4296 0.508 0.8036 0.025 Uiso calc U . R 1.0 . .
C C13 0.40779(11) 0.5686(2) 0.58774(16) 0.0175(6) Uani d . . . 1.0 . .
C C14 0.38130(12) 0.4873(2) 0.53595(18) 0.0264(7) Uani d . . . 1.0 . .
H H14A 0.3465 0.5037 0.4943 0.04 Uiso calc U . R 1.0 . .
H H14B 0.3816 0.4355 0.5613 0.04 Uiso calc U . R 1.0 . .
H H14C 0.3989 0.4708 0.5192 0.04 Uiso calc U . R 1.0 . .
C C16 0.40487(13) 0.6536(2) 0.54891(18) 0.0250(7) Uani d . . . 1.0 . .
H H16A 0.4216 0.6415 0.5301 0.038 Uiso calc U . R 1.0 . .
H H16B 0.4216 0.7046 0.5831 0.038 Uiso calc U . R 1.0 . .
H H16C 0.3696 0.6691 0.5086 0.038 Uiso calc U . R 1.0 . .
C C15 0.46318(11) 0.5439(2) 0.64748(17) 0.0212(7) Uani d . . . 1.0 . .
H H15A 0.466 0.4889 0.6725 0.032 Uiso calc U . R 1.0 . .
H H15B 0.4808 0.5942 0.6822 0.032 Uiso calc U . R 1.0 . .
H H15C 0.4782 0.5328 0.6261 0.032 Uiso calc U . R 1.0 . .
C C18 0.29344(12) 0.6370(3) 0.60114(18) 0.0278(8) Uani d . . . 1.0 . .
H H18A 0.2566 0.6358 0.5679 0.042 Uiso calc U . R 1.0 . .
H H18B 0.3052 0.7002 0.6127 0.042 Uiso calc U . R 1.0 . .
H H18C 0.3074 0.6045 0.6458 0.042 Uiso calc U . R 1.0 . .
C C17 0.31086(11) 0.5906(2) 0.56511(17) 0.0234(7) Uani d . . . 1.0 . .
C C19 0.28877(12) 0.6445(3) 0.49576(17) 0.0301(8) Uani d . . . 1.0 . .
H H19A 0.2959 0.6121 0.4686 0.045 Uiso calc U . R 1.0 . .
H H19B 0.3041 0.7052 0.5091 0.045 Uiso calc U . R 1.0 . .
H H19C 0.2523 0.6505 0.4656 0.045 Uiso calc U . R 1.0 . .
C C20 0.29032(13) 0.4940(3) 0.5457(2) 0.0342(9) Uani d . . . 1.0 . .
H H20A 0.2535 0.4958 0.5095 0.051 Uiso calc U . R 1.0 . .
H H20B 0.3013 0.4627 0.5893 0.051 Uiso calc U . R 1.0 . .
H H20C 0.303 0.4611 0.5259 0.051 Uiso calc U . R 1.0 . .
C C21 0.65397(12) 0.3975(2) 0.68928(17) 0.0219(7) Uani d . . . 1.0 . .
C C22 0.69231(12) 0.4253(2) 0.76112(18) 0.0247(7) Uani d . . . 1.0 . .
H H22 0.6996 0.3886 0.7989 0.03 Uiso calc U . R 1.0 . .
C C23 0.72006(13) 0.5040(3) 0.7795(2) 0.0301(8) Uani d . . . 1.0 . .
H H23 0.7462 0.5191 0.8292 0.036 Uiso calc U . R 1.0 . .
C C24 0.71018(14) 0.5605(3) 0.7267(2) 0.0326(8) Uani d . . . 1.0 . .
H H24 0.729 0.6148 0.7394 0.039 Uiso calc U . R 1.0 . .
C C25 0.67210(14) 0.5366(2) 0.6546(2) 0.0292(8) Uani d . . . 1.0 . .
H H25 0.6643 0.575 0.6172 0.035 Uiso calc U . R 1.0 . .
C C26 0.64544(13) 0.4564(2) 0.63712(18) 0.0247(7) Uani d . . . 1.0 . .
H H26 0.6202 0.4406 0.5874 0.03 Uiso calc U . R 1.0 . .
C C27 0.63938(11) 0.2416(2) 0.62422(16) 0.0202(6) Uani d . . . 1.0 . .
C C28 0.60825(13) 0.1761(2) 0.57041(19) 0.0281(8) Uani d . . . 1.0 . .
H H28 0.576 0.1652 0.555 0.034 Uiso calc U . R 1.0 . .
C C29 0.62268(14) 0.1264(3) 0.5387(2) 0.0329(9) Uani d . . . 1.0 . .
H H29 0.6003 0.0828 0.5022 0.039 Uiso calc U . R 1.0 . .
C C30 0.66941(13) 0.1401(2) 0.56012(19) 0.0273(7) Uani d . . . 1.0 . .
H H30 0.6794 0.1062 0.5387 0.033 Uiso calc U . R 1.0 . .
C C31 0.70114(12) 0.2036(2) 0.61297(17) 0.0247(7) Uani d . . . 1.0 . .
H H31 0.7334 0.2137 0.6283 0.03 Uiso calc U . R 1.0 . .
C C32 0.68626(12) 0.2529(2) 0.64397(17) 0.0222(7) Uani d . . . 1.0 . .
H H32 0.7089 0.2964 0.6803 0.027 Uiso calc U . R 1.0 . .
C C33 0.64567(12) 0.2441(2) 0.73929(16) 0.0216(7) Uani d . . . 1.0 . .
C C34 0.68276(13) 0.1765(2) 0.77241(19) 0.0278(8) Uani d . . . 1.0 . .
H H34 0.6945 0.1571 0.749 0.033 Uiso calc U . R 1.0 . .
C C35 0.70318(14) 0.1365(3) 0.8382(2) 0.0372(9) Uani d . . . 1.0 . .
H H35 0.7286 0.0915 0.8591 0.045 Uiso calc U . R 1.0 . .
C C36 0.68645(16) 0.1622(3) 0.8731(2) 0.0420(10) Uani d . . . 1.0 . .
H H36 0.7003 0.1353 0.918 0.05 Uiso calc U . R 1.0 . .
C C37 0.64908(16) 0.2282(3) 0.8416(2) 0.0401(9) Uani d . . . 1.0 . .
H H37 0.6372 0.2465 0.865 0.048 Uiso calc U . R 1.0 . .
C C38 0.62922(13) 0.2672(3) 0.77588(18) 0.0297(7) Uani d . . . 1.0 . .
H H38 0.6034 0.3114 0.7549 0.036 Uiso calc U . R 1.0 . .
C C39 0.56354(11) 0.3098(2) 0.61266(16) 0.0183(6) Uani d . . . 1.0 . .
C C40 0.53360(12) 0.2348(2) 0.59871(17) 0.0221(6) Uani d . . . 1.0 . .
H H40 0.5499 0.1789 0.6224 0.027 Uiso calc U . R 1.0 . .
C C41 0.48164(12) 0.2382(2) 0.55219(18) 0.0251(7) Uani d . . . 1.0 . .
H H41 0.4632 0.185 0.5438 0.03 Uiso calc U . R 1.0 . .
C C42 0.45659(13) 0.3186(2) 0.51793(18) 0.0248(7) Uani d . . . 1.0 . .
H H42 0.421 0.3215 0.486 0.03 Uiso calc U . R 1.0 . .
C C43 0.48435(12) 0.3945(2) 0.53099(17) 0.0226(7) Uani d . . . 1.0 . .
H H43 0.4677 0.4505 0.5081 0.027 Uiso calc U . R 1.0 . .
C C44 0.53650(12) 0.3899(2) 0.57731(17) 0.0199(6) Uani d . . . 1.0 . .
H H44 0.5545 0.4436 0.5853 0.024 Uiso calc U . R 1.0 . .
O O1 0.5 0.3534(3) 0.75 0.0652(15) Uani d TU P S 1.0 . .
C C45 0.4802(2) 0.2990(3) 0.6897(3) 0.0652(15) Uani d U . . 1.0 . .
H H45A 0.4971 0.3124 0.671 0.078 Uiso calc U . R 1.0 . .
H H45B 0.4438 0.3108 0.6507 0.078 Uiso calc U . R 1.0 . .
C C46 0.4889(3) 0.2038(4) 0.7138(3) 0.109(3) Uani d U . . 1.0 . .
H H46A 0.4566 0.1702 0.6841 0.131 Uiso calc U . R 1.0 . .
H H46B 0.5112 0.1737 0.7085 0.131 Uiso calc U . R 1.0 . .
O O2 0.3712(3) 0.2172(5) 0.5376(4) 0.073(2) Uani d U P D 0.506(6) A 1
C C60 0.3677(4) 0.1208(7) 0.5284(5) 0.060(3) Uani d U P D 0.506(6) A 1
H H60A 0.366 0.0907 0.5628 0.072 Uiso calc U P R 0.506(6) A 1
H H60B 0.3969 0.0966 0.5361 0.072 Uiso calc U P R 0.506(6) A 1
C C61 0.3201(4) 0.1063(7) 0.4519(6) 0.067(3) Uani d U P D 0.506(6) A 1
H H61A 0.2924 0.0886 0.4502 0.08 Uiso calc U P R 0.506(6) A 1
H H61B 0.3245 0.058 0.4285 0.08 Uiso calc U P R 0.506(6) A 1
C C62 0.3089(6) 0.1970(8) 0.4144(7) 0.075(5) Uani d U P D 0.506(6) A 1
H H62A 0.3292 0.2067 0.4005 0.091 Uiso calc U P R 0.506(6) A 1
H H62B 0.2728 0.2047 0.3716 0.091 Uiso calc U P R 0.506(6) A 1
C C63 0.3257(4) 0.2555(7) 0.4764(5) 0.061(3) Uani d U P D 0.506(6) A 1
H H63A 0.3309 0.319 0.469 0.073 Uiso calc U P R 0.506(6) A 1
H H63B 0.3004 0.2553 0.4818 0.073 Uiso calc U P R 0.506(6) A 1
O O2A 0.3573(3) 0.2009(6) 0.4505(5) 0.077(3) Uani d U P D 0.494(6) A 2
C C60A 0.3644(5) 0.1210(9) 0.4871(10) 0.088(5) Uani d U P D 0.494(6) A 2
H H60D 0.3979 0.1223 0.5364 0.106 Uiso calc U P R 0.494(6) A 2
H H60E 0.3633 0.068 0.4612 0.106 Uiso calc U P R 0.494(6) A 2
C C61A 0.3247(5) 0.1102(7) 0.4922(7) 0.063(3) Uani d U P D 0.494(6) A 2
H H61D 0.3046 0.0545 0.4667 0.075 Uiso calc U P R 0.494(6) A 2
H H61E 0.3401 0.1069 0.5434 0.075 Uiso calc U P R 0.494(6) A 2
C C62A 0.2928(3) 0.1937(6) 0.4562(5) 0.043(2) Uani d U P D 0.494(6) A 2
H H62D 0.2989 0.2363 0.4925 0.051 Uiso calc U P R 0.494(6) A 2
H H62E 0.2567 0.1776 0.421 0.051 Uiso calc U P R 0.494(6) A 2
C C63A 0.3092(5) 0.2356(10) 0.4182(8) 0.065(4) Uani d U P D 0.494(6) A 2
H H63D 0.2847 0.2201 0.366 0.078 Uiso calc U P R 0.494(6) A 2
H H63E 0.3106 0.3027 0.4229 0.078 Uiso calc U P R 0.494(6) A 2


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
W1 N2 . 1.785(2) ?
W1 N1 . 1.983(3) ?
W1 Cl1 . 2.3507(8) ?
W1 P2 . 2.5269(8) ?
W1 P1 . 2.5535(8) ?
C1 N1 . 1.481(4) ?
C1 C2 . 1.524(4) ?
B1 C39 . 1.642(5) ?
B1 C33 . 1.641(5) ?
B1 C21 . 1.646(5) ?
B1 C27 . 1.654(5) ?
P1 C2 . 1.826(3) ?
P1 C3 . 1.872(4) ?
P1 C7 . 1.890(3) ?
N1 C11 . 1.475(4) ?
P2 C12 . 1.833(3) ?
P2 C17 . 1.877(3) ?
P2 C13 . 1.878(3) ?
N2 N2 2_656 1.277(5) ?
C7 C9 . 1.528(5) ?
C7 C8 . 1.537(5) ?
C7 C10 . 1.539(5) ?
C6 C3 . 1.552(5) ?
C5 C3 . 1.540(5) ?
C4 C3 . 1.520(5) ?
C12 C11 . 1.533(4) ?
C13 C15 . 1.527(4) ?
C13 C14 . 1.532(4) ?
C13 C16 . 1.534(4) ?
C18 C17 . 1.536(4) ?
C17 C20 . 1.521(5) ?
C17 C19 . 1.544(5) ?
C21 C22 . 1.400(4) ?
C21 C26 . 1.405(5) ?
C22 C23 . 1.385(5) ?
C23 C24 . 1.379(5) ?
C24 C25 . 1.388(5) ?
C25 C26 . 1.389(5) ?
C27 C32 . 1.400(4) ?
C27 C28 . 1.402(5) ?
C28 C29 . 1.390(5) ?
C29 C30 . 1.382(5) ?
C30 C31 . 1.375(5) ?
C31 C32 . 1.385(4) ?
C33 C38 . 1.401(5) ?
C33 C34 . 1.401(5) ?
C34 C35 . 1.393(5) ?
C35 C36 . 1.380(6) ?
C36 C37 . 1.392(6) ?
C37 C38 . 1.391(5) ?
C39 C44 . 1.400(4) ?
C39 C40 . 1.406(4) ?
C40 C41 . 1.385(4) ?
C41 C42 . 1.380(5) ?
C42 C43 . 1.378(5) ?
C43 C44 . 1.391(4) ?
O1 C45 2_656 1.397(5) ?
O1 C45 . 1.397(5) ?
C45 C46 . 1.471(7) ?
C46 C46 2_656 1.391(11) ?
O2 C63 . 1.405(10) ?
O2 C60 . 1.426(10) ?
C60 C61 . 1.495(11) ?
C61 C62 . 1.517(12) ?
C62 C63 . 1.490(12) ?
O2A C60A . 1.398(11) ?
O2A C63A . 1.418(12) ?
C60A C61A . 1.501(11) ?
C61A C62A . 1.499(11) ?
C62A C63A . 1.521(11) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 W1 N1 . . 111.71(10) ?
N2 W1 Cl1 . . 105.53(8) ?
N1 W1 Cl1 . . 142.77(7) ?
N2 W1 P2 . . 100.52(8) ?
N1 W1 P2 . . 80.15(7) ?
Cl1 W1 P2 . . 93.40(3) ?
N2 W1 P1 . . 106.42(8) ?
N1 W1 P1 . . 78.30(7) ?
Cl1 W1 P1 . . 91.45(3) ?
P2 W1 P1 . . 150.21(3) ?
N1 C1 C2 . . 114.4(3) ?
C39 B1 C33 . . 108.7(3) ?
C39 B1 C21 . . 112.9(3) ?
C33 B1 C21 . . 109.0(3) ?
C39 B1 C27 . . 110.3(3) ?
C33 B1 C27 . . 109.5(3) ?
C21 B1 C27 . . 106.4(3) ?
C2 P1 C3 . . 106.68(16) ?
C2 P1 C7 . . 106.55(15) ?
C3 P1 C7 . . 111.63(16) ?
C2 P1 W1 . . 95.61(10) ?
C3 P1 W1 . . 116.98(11) ?
C7 P1 W1 . . 116.95(11) ?
C11 N1 C1 . . 107.3(2) ?
C11 N1 W1 . . 126.76(19) ?
C1 N1 W1 . . 125.9(2) ?
C12 P2 C17 . . 106.20(15) ?
C12 P2 C13 . . 107.45(14) ?
C17 P2 C13 . . 112.12(14) ?
C12 P2 W1 . . 98.28(10) ?
C17 P2 W1 . . 114.53(11) ?
C13 P2 W1 . . 116.49(10) ?
C1 C2 P1 . . 110.2(2) ?
N2 N2 W1 2_656 . 169.7(3) ?
C9 C7 C8 . . 107.4(3) ?
C9 C7 C10 . . 109.1(3) ?
C8 C7 C10 . . 105.9(3) ?
C9 C7 P1 . . 113.9(3) ?
C8 C7 P1 . . 109.0(2) ?
C10 C7 P1 . . 111.2(2) ?
C4 C3 C5 . . 108.6(3) ?
C4 C3 C6 . . 109.1(3) ?
C5 C3 C6 . . 110.3(3) ?
C4 C3 P1 . . 107.5(2) ?
C5 C3 P1 . . 112.3(2) ?
C6 C3 P1 . . 109.0(2) ?
C11 C12 P2 . . 110.0(2) ?
N1 C11 C12 . . 113.9(2) ?
C15 C13 C14 . . 107.8(3) ?
C15 C13 C16 . . 107.9(3) ?
C14 C13 C16 . . 111.4(3) ?
C15 C13 P2 . . 108.1(2) ?
C14 C13 P2 . . 112.2(2) ?
C16 C13 P2 . . 109.3(2) ?
C20 C17 C18 . . 107.6(3) ?
C20 C17 C19 . . 110.2(3) ?
C18 C17 C19 . . 107.9(3) ?
C20 C17 P2 . . 113.3(2) ?
C18 C17 P2 . . 107.1(2) ?
C19 C17 P2 . . 110.5(2) ?
C22 C21 C26 . . 114.6(3) ?
C22 C21 B1 . . 123.9(3) ?
C26 C21 B1 . . 121.1(3) ?
C23 C22 C21 . . 122.8(3) ?
C24 C23 C22 . . 120.8(3) ?
C23 C24 C25 . . 118.6(3) ?
C24 C25 C26 . . 119.8(3) ?
C25 C26 C21 . . 123.3(3) ?
C32 C27 C28 . . 114.9(3) ?
C32 C27 B1 . . 120.8(3) ?
C28 C27 B1 . . 124.2(3) ?
C29 C28 C27 . . 122.6(3) ?
C30 C29 C28 . . 120.2(3) ?
C31 C30 C29 . . 118.9(3) ?
C30 C31 C32 . . 120.3(3) ?
C31 C32 C27 . . 123.0(3) ?
C38 C33 C34 . . 115.3(3) ?
C38 C33 B1 . . 120.8(3) ?
C34 C33 B1 . . 123.7(3) ?
C35 C34 C33 . . 122.7(3) ?
C36 C35 C34 . . 120.0(4) ?
C35 C36 C37 . . 119.2(3) ?
C36 C37 C38 . . 119.8(4) ?
C37 C38 C33 . . 122.9(3) ?
C44 C39 C40 . . 114.3(3) ?
C44 C39 B1 . . 125.3(3) ?
C40 C39 B1 . . 120.4(3) ?
C41 C40 C39 . . 123.4(3) ?
C42 C41 C40 . . 120.2(3) ?
C43 C42 C41 . . 118.6(3) ?
C42 C43 C44 . . 120.7(3) ?
C43 C44 C39 . . 122.9(3) ?
C45 O1 C45 2_656 . 110.3(5) ?
O1 C45 C46 . . 107.0(4) ?
C46 C46 C45 2_656 . 107.8(3) ?
C63 O2 C60 . . 108.0(7) ?
O2 C60 C61 . . 104.4(8) ?
C60 C61 C62 . . 105.3(9) ?
C63 C62 C61 . . 96.7(10) ?
O2 C63 C62 . . 105.3(9) ?
C60A O2A C63A . . 107.5(8) ?
O2A C60A C61A . . 111.3(9) ?
C62A C61A C60A . . 104.4(8) ?
C61A C62A C63A . . 104.3(8) ?
O2A C63A C62A . . 108.5(9) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 C1 N1 C11 . . . . 179.5(3) ?
C2 C1 N1 W1 . . . . 2.0(4) ?
N1 C1 C2 P1 . . . . 29.9(3) ?
C3 P1 C2 C1 . . . . -158.7(2) ?
C7 P1 C2 C1 . . . . 81.9(2) ?
W1 P1 C2 C1 . . . . -38.4(2) ?
N1 W1 N2 N2 . . . 2_656 -18.3(8) ?
Cl1 W1 N2 N2 . . . 2_656 161.7(8) ?
P2 W1 N2 N2 . . . 2_656 -101.8(8) ?
P1 W1 N2 N2 . . . 2_656 65.4(8) ?
C2 P1 C7 C9 . . . . 76.4(3) ?
C3 P1 C7 C9 . . . . -39.7(3) ?
W1 P1 C7 C9 . . . . -178.3(2) ?
C2 P1 C7 C8 . . . . -43.5(3) ?
C3 P1 C7 C8 . . . . -159.6(2) ?
W1 P1 C7 C8 . . . . 61.9(3) ?
C2 P1 C7 C10 . . . . -159.9(3) ?
C3 P1 C7 C10 . . . . 84.0(3) ?
W1 P1 C7 C10 . . . . -54.5(3) ?
C2 P1 C3 C4 . . . . 72.5(3) ?
C7 P1 C3 C4 . . . . -171.5(3) ?
W1 P1 C3 C4 . . . . -33.0(3) ?
C2 P1 C3 C5 . . . . -46.9(3) ?
C7 P1 C3 C5 . . . . 69.1(3) ?
W1 P1 C3 C5 . . . . -152.4(2) ?
C2 P1 C3 C6 . . . . -169.4(2) ?
C7 P1 C3 C6 . . . . -53.4(3) ?
W1 P1 C3 C6 . . . . 85.1(3) ?
C17 P2 C12 C11 . . . . -86.9(2) ?
C13 P2 C12 C11 . . . . 153.0(2) ?
W1 P2 C12 C11 . . . . 31.7(2) ?
C1 N1 C11 C12 . . . . -157.5(3) ?
W1 N1 C11 C12 . . . . 20.0(4) ?
P2 C12 C11 N1 . . . . -35.4(3) ?
C12 P2 C13 C15 . . . . -45.4(2) ?
C17 P2 C13 C15 . . . . -161.7(2) ?
W1 P2 C13 C15 . . . . 63.6(2) ?
C12 P2 C13 C14 . . . . 73.4(2) ?
C17 P2 C13 C14 . . . . -43.0(3) ?
W1 P2 C13 C14 . . . . -177.65(19) ?
C12 P2 C13 C16 . . . . -162.6(2) ?
C17 P2 C13 C16 . . . . 81.1(2) ?
W1 P2 C13 C16 . . . . -53.6(2) ?
C12 P2 C17 C20 . . . . -41.4(3) ?
C13 P2 C17 C20 . . . . 75.7(3) ?
W1 P2 C17 C20 . . . . -148.7(2) ?
C12 P2 C17 C18 . . . . 77.2(3) ?
C13 P2 C17 C18 . . . . -165.7(2) ?
W1 P2 C17 C18 . . . . -30.1(3) ?
C12 P2 C17 C19 . . . . -165.6(2) ?
C13 P2 C17 C19 . . . . -48.5(3) ?
W1 P2 C17 C19 . . . . 87.1(2) ?
C39 B1 C21 C22 . . . . 124.2(3) ?
C33 B1 C21 C22 . . . . 3.3(4) ?
C27 B1 C21 C22 . . . . -114.7(3) ?
C39 B1 C21 C26 . . . . -62.8(4) ?
C33 B1 C21 C26 . . . . 176.2(3) ?
C27 B1 C21 C26 . . . . 58.2(4) ?
C26 C21 C22 C23 . . . . -0.7(5) ?
B1 C21 C22 C23 . . . . 172.7(3) ?
C21 C22 C23 C24 . . . . 1.4(5) ?
C22 C23 C24 C25 . . . . -0.6(5) ?
C23 C24 C25 C26 . . . . -0.9(5) ?
C24 C25 C26 C21 . . . . 1.7(5) ?
C22 C21 C26 C25 . . . . -0.9(5) ?
B1 C21 C26 C25 . . . . -174.5(3) ?
C39 B1 C27 C32 . . . . 154.8(3) ?
C33 B1 C27 C32 . . . . -85.6(4) ?
C21 B1 C27 C32 . . . . 32.1(4) ?
C39 B1 C27 C28 . . . . -28.5(4) ?
C33 B1 C27 C28 . . . . 91.1(4) ?
C21 B1 C27 C28 . . . . -151.2(3) ?
C32 C27 C28 C29 . . . . -0.3(5) ?
B1 C27 C28 C29 . . . . -177.2(3) ?
C27 C28 C29 C30 . . . . 0.3(6) ?
C28 C29 C30 C31 . . . . -0.1(6) ?
C29 C30 C31 C32 . . . . -0.1(5) ?
C30 C31 C32 C27 . . . . 0.1(5) ?
C28 C27 C32 C31 . . . . 0.1(5) ?
B1 C27 C32 C31 . . . . 177.1(3) ?
C39 B1 C33 C38 . . . . -45.6(4) ?
C21 B1 C33 C38 . . . . 77.8(4) ?
C27 B1 C33 C38 . . . . -166.1(3) ?
C39 B1 C33 C34 . . . . 138.7(3) ?
C21 B1 C33 C34 . . . . -97.8(4) ?
C27 B1 C33 C34 . . . . 18.2(4) ?
C38 C33 C34 C35 . . . . -1.8(5) ?
B1 C33 C34 C35 . . . . 174.1(3) ?
C33 C34 C35 C36 . . . . 0.9(6) ?
C34 C35 C36 C37 . . . . 0.1(6) ?
C35 C36 C37 C38 . . . . -0.1(6) ?
C36 C37 C38 C33 . . . . -0.9(6) ?
C34 C33 C38 C37 . . . . 1.8(5) ?
B1 C33 C38 C37 . . . . -174.2(3) ?
C33 B1 C39 C44 . . . . 134.0(3) ?
C21 B1 C39 C44 . . . . 12.9(4) ?
C27 B1 C39 C44 . . . . -105.9(3) ?
C33 B1 C39 C40 . . . . -46.6(4) ?
C21 B1 C39 C40 . . . . -167.7(3) ?
C27 B1 C39 C40 . . . . 73.4(4) ?
C44 C39 C40 C41 . . . . 2.1(4) ?
B1 C39 C40 C41 . . . . -177.4(3) ?
C39 C40 C41 C42 . . . . -1.5(5) ?
C40 C41 C42 C43 . . . . 0.1(5) ?
C41 C42 C43 C44 . . . . 0.5(5) ?
C42 C43 C44 C39 . . . . 0.2(5) ?
C40 C39 C44 C43 . . . . -1.4(4) ?
B1 C39 C44 C43 . . . . 178.0(3) ?
C45 O1 C45 C46 2_656 . . . -1.1(4) ?
O1 C45 C46 C46 . . . 2_656 2.9(11) ?
C63 O2 C60 C61 . . . . 9.0(13) ?
O2 C60 C61 C62 . . . . 19.5(15) ?
C60 C61 C62 C63 . . . . -37.9(15) ?
C60 O2 C63 C62 . . . . -35.0(12) ?
C61 C62 C63 O2 . . . . 44.1(13) ?
C63A O2A C60A C61A . . . . -11.3(19) ?
O2A C60A C61A C62A . . . . -1.4(19) ?
C60A C61A C62A C63A . . . . 12.4(15) ?
C60A O2A C63A C62A . . . . 19.4(16) ?
C61A C62A C63A O2A . . . . -19.9(14) ?

####################################################################### 
# 
# 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_CW_BS_090517
_database_code_depnum_ccdc_archive 'CCDC 1943892'
loop_
_audit_author_name
_audit_author_address
'Christian Wuertele'
;Uni Goettingen
Germany
;
_audit_update_record             
;
2019-07-29 deposited with the CCDC.	2019-09-20 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            BS-B-135
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H51 Cl F3 N2 O3 P2 S W'
_chemical_formula_iupac          ?
_chemical_formula_weight         821.99

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   19.1996(8)
_cell_length_b                   10.9562(4)
_cell_length_c                   16.6152(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.585(2)
_cell_angle_gamma                90
_cell_volume                     3446.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9384
_cell_measurement_theta_min      2.4864
_cell_measurement_theta_max      28.3466
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       Plate
_exptl_crystal_colour            'clear intense green'
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.327
_exptl_crystal_size_min          0.178
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1660

_exptl_absorpt_coefficient_mu    3.629
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_T_max  0.56

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfucus sealed tube'
_diffrn_source_type              'INCOATEC microfocus sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device_type  'Bruker D8 Venture CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            130600
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_full        28.44
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;
;

_reflns_number_total             8680
_reflns_number_gt                7449
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0495
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_number_reflns         8680
_refine_ls_number_parameters     377
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0158P)²+4.5401P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.456
_refine_diff_density_min         -1.350
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_computing_data_collection       'Bruker Instrument Service vV6.2.4'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 807)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W W1 0.25511(2) 0.61179(2) 0.49373(2) 0.00950(3) Uani d . . . 1 . .
Cl Cl1 0.36374(3) 0.70434(6) 0.54969(4) 0.01648(13) Uani d . . . 1 . .
S S1 0.10933(4) 0.29649(6) 0.65410(4) 0.01470(14) Uani d . . . 1 . .
P P1 0.30113(3) 0.39541(6) 0.49292(4) 0.01042(12) Uani d . . . 1 . .
P P2 0.17415(4) 0.77359(6) 0.53635(4) 0.01110(13) Uani d . . . 1 . .
F F1 0.04094(12) 0.1829(2) 0.75527(12) 0.0471(6) Uani d . . . 1 . .
F F2 0.01527(10) 0.3722(2) 0.73938(12) 0.0462(6) Uani d . . . 1 . .
F F3 0.11365(10) 0.31816(17) 0.81187(10) 0.0277(4) Uani d . . . 1 . .
O O1 0.13542(12) 0.42027(19) 0.65527(13) 0.0271(5) Uani d . . . 1 . .
O O2 0.16356(11) 0.20576(19) 0.66946(13) 0.0265(5) Uani d . . . 1 . .
O O3 0.05312(11) 0.2708(2) 0.58847(12) 0.0305(5) Uani d . . . 1 . .
N N1 0.15850(11) 0.5056(2) 0.49851(13) 0.0102(4) Uani d . . . 1 . .
N N2 0.24361(12) 0.63986(19) 0.39303(13) 0.0134(5) Uani d . . . 1 . .
C C1 0.15517(14) 0.3891(2) 0.45144(16) 0.0141(5) Uani d . . . 1 . .
H H1A 0.1557 0.407 0.3931 0.017 Uiso calc U . R 1 . .
H H1B 0.1107 0.3456 0.4556 0.017 Uiso calc U . R 1 . .
C C2 0.21797(14) 0.3093(2) 0.48513(16) 0.0127(5) Uani d . . . 1 . .
H H2A 0.2196 0.238 0.4489 0.015 Uiso calc U . R 1 . .
H H2B 0.2124 0.2787 0.5398 0.015 Uiso calc U . R 1 . .
C C3 0.34044(15) 0.3544(2) 0.40075(16) 0.0155(6) Uani d . . . 1 . .
C C4 0.37289(16) 0.2268(3) 0.40604(18) 0.0223(6) Uani d . . . 1 . .
H H4A 0.3371 0.1668 0.4149 0.033 Uiso calc U . R 1 . .
H H4B 0.4125 0.2236 0.4516 0.033 Uiso calc U . R 1 . .
H H4C 0.3899 0.2081 0.355 0.033 Uiso calc U . R 1 . .
C C5 0.28115(16) 0.3582(3) 0.32658(16) 0.0198(6) Uani d . . . 1 . .
H H5A 0.3014 0.3488 0.2765 0.03 Uiso calc U . R 1 . .
H H5B 0.2564 0.4366 0.3253 0.03 Uiso calc U . R 1 . .
H H5C 0.2478 0.2916 0.3305 0.03 Uiso calc U . R 1 . .
C C6 0.39608(16) 0.4510(3) 0.38938(19) 0.0240(7) Uani d . . . 1 . .
H H6A 0.4144 0.4344 0.3388 0.036 Uiso calc U . R 1 . .
H H6B 0.4349 0.448 0.4358 0.036 Uiso calc U . R 1 . .
H H6C 0.3744 0.5322 0.3862 0.036 Uiso calc U . R 1 . .
C C7 0.35547(14) 0.3424(3) 0.59072(16) 0.0145(5) Uani d . . . 1 . .
C C8 0.35039(16) 0.2045(3) 0.60392(18) 0.0219(6) Uani d . . . 1 . .
H H8A 0.3011 0.1821 0.6045 0.033 Uiso calc U . R 1 . .
H H8B 0.3792 0.1822 0.6562 0.033 Uiso calc U . R 1 . .
H H8C 0.3676 0.1611 0.5595 0.033 Uiso calc U . R 1 . .
C C9 0.43279(14) 0.3809(3) 0.59462(17) 0.0203(6) Uani d . . . 1 . .
H H9A 0.4537 0.3345 0.5542 0.03 Uiso calc U . R 1 . .
H H9B 0.4591 0.3643 0.6493 0.03 Uiso calc U . R 1 . .
H H9C 0.435 0.4683 0.5828 0.03 Uiso calc U . R 1 . .
C C10 0.32526(15) 0.4095(3) 0.65885(16) 0.0175(6) Uani d . . . 1 . .
H H10A 0.3317 0.4977 0.6534 0.026 Uiso calc U . R 1 . .
H H10B 0.3501 0.3823 0.7122 0.026 Uiso calc U . R 1 . .
H H10C 0.2748 0.3912 0.6542 0.026 Uiso calc U . R 1 . .
C C11 0.09216(14) 0.5777(2) 0.47339(17) 0.0153(6) Uani d . . . 1 . .
H H11A 0.0506 0.5254 0.476 0.018 Uiso calc U . R 1 . .
H H11B 0.0896 0.6062 0.4164 0.018 Uiso calc U . R 1 . .
H H111 0.1559(15) 0.485(3) 0.5472(18) 0.012(7) Uiso d . . . 1 . .
C C12 0.09145(13) 0.6870(2) 0.52995(16) 0.0137(5) Uani d . . . 1 . .
H H12A 0.0858 0.6585 0.585 0.016 Uiso calc U . R 1 . .
H H12B 0.0509 0.7406 0.509 0.016 Uiso calc U . R 1 . .
C C13 0.15546(14) 0.9044(2) 0.46339(16) 0.0140(5) Uani d . . . 1 . .
C C14 0.11504(15) 0.8544(2) 0.38243(16) 0.0172(6) Uani d . . . 1 . .
H H14A 0.1098 0.919 0.3411 0.026 Uiso calc U . R 1 . .
H H14B 0.0682 0.8262 0.3905 0.026 Uiso calc U . R 1 . .
H H14C 0.1413 0.786 0.3641 0.026 Uiso calc U . R 1 . .
C C15 0.22570(15) 0.9578(2) 0.44688(17) 0.0184(6) Uani d . . . 1 . .
H H15A 0.2538 0.8932 0.427 0.028 Uiso calc U . R 1 . .
H H15B 0.2519 0.9921 0.4975 0.028 Uiso calc U . R 1 . .
H H15C 0.2162 1.0222 0.4056 0.028 Uiso calc U . R 1 . .
C C16 0.11068(16) 1.0033(3) 0.49523(18) 0.0216(6) Uani d . . . 1 . .
H H16A 0.0969 1.0645 0.4525 0.032 Uiso calc U . R 1 . .
H H16B 0.1383 1.0426 0.5432 0.032 Uiso calc U . R 1 . .
H H16C 0.0682 0.9663 0.5103 0.032 Uiso calc U . R 1 . .
C C17 0.19609(15) 0.8200(2) 0.64597(15) 0.0145(5) Uani d . . . 1 . .
C C18 0.25588(15) 0.9143(3) 0.65734(17) 0.0197(6) Uani d . . . 1 . .
H H18A 0.2938 0.8866 0.6289 0.03 Uiso calc U . R 1 . .
H H18B 0.2743 0.9238 0.7156 0.03 Uiso calc U . R 1 . .
H H18C 0.2377 0.9929 0.6347 0.03 Uiso calc U . R 1 . .
C C19 0.13269(16) 0.8700(3) 0.68122(17) 0.0209(6) Uani d . . . 1 . .
H H19A 0.1168 0.9467 0.6538 0.031 Uiso calc U . R 1 . .
H H19B 0.1467 0.8848 0.7398 0.031 Uiso calc U . R 1 . .
H H19C 0.0941 0.8104 0.6725 0.031 Uiso calc U . R 1 . .
C C20 0.22301(15) 0.7036(3) 0.69266(16) 0.0173(6) Uani d . . . 1 . .
H H20A 0.1865 0.6403 0.6829 0.026 Uiso calc U . R 1 . .
H H20B 0.2339 0.7215 0.7512 0.026 Uiso calc U . R 1 . .
H H20C 0.2658 0.6748 0.6736 0.026 Uiso calc U . R 1 . .
C C21 0.06740(16) 0.2925(3) 0.74474(18) 0.0241(7) Uani d . . . 1 . .
C C22 0.46615(15) -0.1292(3) 0.25006(18) 0.0258(7) Uani d . . . 1 . .
H H22 0.4777 -0.1442 0.1975 0.031 Uiso calc U . R 1 . .
C C23 0.49922(16) -0.0360(3) 0.2976(2) 0.0274(7) Uani d . . . 1 . .
H H23 0.5336 0.0132 0.278 0.033 Uiso calc U . R 1 . .
C C24 0.48223(17) -0.0144(3) 0.3737(2) 0.0321(8) Uani d . . . 1 . .
H H24 0.505 0.0495 0.4068 0.039 Uiso calc U . R 1 . .
C C25 0.43210(19) -0.0858(3) 0.4018(2) 0.0344(8) Uani d . . . 1 . .
H H25 0.4203 -0.0704 0.4542 0.041 Uiso calc U . R 1 . .
C C26 0.39906(17) -0.1790(3) 0.3546(2) 0.0301(8) Uani d . . . 1 . .
H H26 0.3647 -0.228 0.3743 0.036 Uiso calc U . R 1 . .
C C27 0.41620(16) -0.2009(3) 0.27868(19) 0.0249(7) Uani d . . . 1 . .
H H27 0.3937 -0.2653 0.2459 0.03 Uiso calc U . R 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
W1 N2 . 1.679(2) ?
W1 N1 . 2.202(2) ?
W1 Cl1 . 2.3657(7) ?
W1 P1 . 2.5308(7) ?
W1 P2 . 2.5352(7) ?
S1 O3 . 1.429(2) ?
S1 O2 . 1.431(2) ?
S1 O1 . 1.445(2) ?
S1 C21 . 1.823(3) ?
P1 C2 . 1.840(3) ?
P1 C7 . 1.871(3) ?
P1 C3 . 1.871(3) ?
P2 C12 . 1.837(3) ?
P2 C17 . 1.870(3) ?
P2 C13 . 1.872(3) ?
F1 C21 . 1.327(4) ?
F2 C21 . 1.320(4) ?
F3 C21 . 1.335(3) ?
N1 C1 . 1.493(3) ?
N1 C11 . 1.498(3) ?
N1 H111 . 0.85(3) ?
C1 C2 . 1.519(4) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.527(4) ?
C3 C5 . 1.533(4) ?
C3 C6 . 1.538(4) ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 C8 . 1.532(4) ?
C7 C9 . 1.534(4) ?
C7 C10 . 1.542(4) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 C12 . 1.524(4) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 C16 . 1.532(4) ?
C13 C15 . 1.536(4) ?
C13 C14 . 1.538(4) ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 C18 . 1.533(4) ?
C17 C20 . 1.537(4) ?
C17 C19 . 1.537(4) ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C22 C23 . 1.380(5) ?
C22 C27 . 1.384(4) ?
C22 H22 . 0.95 ?
C23 C24 . 1.378(4) ?
C23 H23 . 0.95 ?
C24 C25 . 1.380(5) ?
C24 H24 . 0.95 ?
C25 C26 . 1.377(5) ?
C25 H25 . 0.95 ?
C26 C27 . 1.376(4) ?
C26 H26 . 0.95 ?
C27 H27 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 W1 N1 . . 99.26(10) ?
N2 W1 Cl1 . . 105.91(8) ?
N1 W1 Cl1 . . 154.83(6) ?
N2 W1 P1 . . 98.88(7) ?
N1 W1 P1 . . 78.60(6) ?
Cl1 W1 P1 . . 96.77(2) ?
N2 W1 P2 . . 99.51(7) ?
N1 W1 P2 . . 78.45(6) ?
Cl1 W1 P2 . . 97.58(2) ?
P1 W1 P2 . . 152.54(2) ?
O3 S1 O2 . . 115.73(14) ?
O3 S1 O1 . . 114.27(14) ?
O2 S1 O1 . . 114.16(14) ?
O3 S1 C21 . . 104.15(13) ?
O2 S1 C21 . . 104.15(14) ?
O1 S1 C21 . . 102.19(13) ?
C2 P1 C7 . . 104.70(12) ?
C2 P1 C3 . . 106.43(12) ?
C7 P1 C3 . . 113.18(12) ?
C2 P1 W1 . . 100.43(8) ?
C7 P1 W1 . . 115.51(9) ?
C3 P1 W1 . . 114.71(9) ?
C12 P2 C17 . . 104.42(12) ?
C12 P2 C13 . . 106.68(12) ?
C17 P2 C13 . . 114.22(12) ?
C12 P2 W1 . . 100.79(8) ?
C17 P2 W1 . . 114.39(9) ?
C13 P2 W1 . . 114.49(8) ?
C1 N1 C11 . . 110.2(2) ?
C1 N1 W1 . . 113.30(15) ?
C11 N1 W1 . . 113.20(16) ?
C1 N1 H111 . . 106.(2) ?
C11 N1 H111 . . 102.9(19) ?
W1 N1 H111 . . 111.(2) ?
N1 C1 C2 . . 109.7(2) ?
N1 C1 H1A . . 109.7 ?
C2 C1 H1A . . 109.7 ?
N1 C1 H1B . . 109.7 ?
C2 C1 H1B . . 109.7 ?
H1A C1 H1B . . 108.2 ?
C1 C2 P1 . . 110.90(18) ?
C1 C2 H2A . . 109.5 ?
P1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
P1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 108.0 ?
C4 C3 C5 . . 108.2(2) ?
C4 C3 C6 . . 110.6(2) ?
C5 C3 C6 . . 108.7(2) ?
C4 C3 P1 . . 112.89(19) ?
C5 C3 P1 . . 107.74(18) ?
C6 C3 P1 . . 108.57(18) ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C3 C5 H5A . . 109.5 ?
C3 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C3 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C3 C6 H6A . . 109.5 ?
C3 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C3 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C8 C7 C9 . . 110.4(2) ?
C8 C7 C10 . . 108.9(2) ?
C9 C7 C10 . . 108.5(2) ?
C8 C7 P1 . . 112.99(19) ?
C9 C7 P1 . . 110.32(18) ?
C10 C7 P1 . . 105.44(18) ?
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 ?
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 ?
C7 C10 H10A . . 109.5 ?
C7 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C7 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
N1 C11 C12 . . 109.7(2) ?
N1 C11 H11A . . 109.7 ?
C12 C11 H11A . . 109.7 ?
N1 C11 H11B . . 109.7 ?
C12 C11 H11B . . 109.7 ?
H11A C11 H11B . . 108.2 ?
C11 C12 P2 . . 110.18(17) ?
C11 C12 H12A . . 109.6 ?
P2 C12 H12A . . 109.6 ?
C11 C12 H12B . . 109.6 ?
P2 C12 H12B . . 109.6 ?
H12A C12 H12B . . 108.1 ?
C16 C13 C15 . . 110.6(2) ?
C16 C13 C14 . . 108.9(2) ?
C15 C13 C14 . . 108.0(2) ?
C16 C13 P2 . . 112.10(18) ?
C15 C13 P2 . . 109.15(18) ?
C14 C13 P2 . . 107.95(18) ?
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 ?
C13 C15 H15A . . 109.5 ?
C13 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C13 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C13 C16 H16A . . 109.5 ?
C13 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C13 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C18 C17 C20 . . 108.4(2) ?
C18 C17 C19 . . 109.7(2) ?
C20 C17 C19 . . 108.9(2) ?
C18 C17 P2 . . 110.24(18) ?
C20 C17 P2 . . 105.56(17) ?
C19 C17 P2 . . 113.8(2) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C17 C20 H20A . . 109.5 ?
C17 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C17 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
F2 C21 F1 . . 107.8(3) ?
F2 C21 F3 . . 108.0(3) ?
F1 C21 F3 . . 107.2(2) ?
F2 C21 S1 . . 111.3(2) ?
F1 C21 S1 . . 111.2(2) ?
F3 C21 S1 . . 111.2(2) ?
C23 C22 C27 . . 120.2(3) ?
C23 C22 H22 . . 119.9 ?
C27 C22 H22 . . 119.9 ?
C24 C23 C22 . . 119.7(3) ?
C24 C23 H23 . . 120.1 ?
C22 C23 H23 . . 120.1 ?
C23 C24 C25 . . 119.9(3) ?
C23 C24 H24 . . 120.1 ?
C25 C24 H24 . . 120.1 ?
C26 C25 C24 . . 120.6(3) ?
C26 C25 H25 . . 119.7 ?
C24 C25 H25 . . 119.7 ?
C27 C26 C25 . . 119.6(3) ?
C27 C26 H26 . . 120.2 ?
C25 C26 H26 . . 120.2 ?
C26 C27 C22 . . 120.1(3) ?
C26 C27 H27 . . 120.0 ?
C22 C27 H27 . . 120.0 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11 N1 C1 C2 . . . . -172.5(2) ?
W1 N1 C1 C2 . . . . 59.6(2) ?
N1 C1 C2 P1 . . . . -50.8(2) ?
C7 P1 C2 C1 . . . . 140.95(18) ?
C3 P1 C2 C1 . . . . -98.94(19) ?
W1 P1 C2 C1 . . . . 20.88(18) ?
C2 P1 C3 C4 . . . . -74.6(2) ?
C7 P1 C3 C4 . . . . 39.8(2) ?
W1 P1 C3 C4 . . . . 175.30(17) ?
C2 P1 C3 C5 . . . . 44.8(2) ?
C7 P1 C3 C5 . . . . 159.26(18) ?
W1 P1 C3 C5 . . . . -65.3(2) ?
C2 P1 C3 C6 . . . . 162.4(2) ?
C7 P1 C3 C6 . . . . -83.2(2) ?
W1 P1 C3 C6 . . . . 52.3(2) ?
C2 P1 C7 C8 . . . . 41.2(2) ?
C3 P1 C7 C8 . . . . -74.3(2) ?
W1 P1 C7 C8 . . . . 150.64(17) ?
C2 P1 C7 C9 . . . . 165.37(19) ?
C3 P1 C7 C9 . . . . 49.9(2) ?
W1 P1 C7 C9 . . . . -85.20(19) ?
C2 P1 C7 C10 . . . . -77.64(19) ?
C3 P1 C7 C10 . . . . 166.87(17) ?
W1 P1 C7 C10 . . . . 31.8(2) ?
C1 N1 C11 C12 . . . . 171.9(2) ?
W1 N1 C11 C12 . . . . -60.1(2) ?
N1 C11 C12 P2 . . . . 51.8(2) ?
C17 P2 C12 C11 . . . . -140.82(19) ?
C13 P2 C12 C11 . . . . 97.9(2) ?
W1 P2 C12 C11 . . . . -21.93(19) ?
C12 P2 C13 C16 . . . . 73.5(2) ?
C17 P2 C13 C16 . . . . -41.3(2) ?
W1 P2 C13 C16 . . . . -175.93(17) ?
C12 P2 C13 C15 . . . . -163.62(18) ?
C17 P2 C13 C15 . . . . 81.6(2) ?
W1 P2 C13 C15 . . . . -53.1(2) ?
C12 P2 C13 C14 . . . . -46.4(2) ?
C17 P2 C13 C14 . . . . -161.23(17) ?
W1 P2 C13 C14 . . . . 64.15(19) ?
C12 P2 C17 C18 . . . . -168.78(19) ?
C13 P2 C17 C18 . . . . -52.6(2) ?
W1 P2 C17 C18 . . . . 82.03(19) ?
C12 P2 C17 C20 . . . . 74.4(2) ?
C13 P2 C17 C20 . . . . -169.48(17) ?
W1 P2 C17 C20 . . . . -34.8(2) ?
C12 P2 C17 C19 . . . . -45.0(2) ?
C13 P2 C17 C19 . . . . 71.1(2) ?
W1 P2 C17 C19 . . . . -154.24(17) ?
O3 S1 C21 F2 . . . . -58.1(3) ?
O2 S1 C21 F2 . . . . -179.8(2) ?
O1 S1 C21 F2 . . . . 61.2(2) ?
O3 S1 C21 F1 . . . . 62.1(3) ?
O2 S1 C21 F1 . . . . -59.6(2) ?
O1 S1 C21 F1 . . . . -178.7(2) ?
O3 S1 C21 F3 . . . . -178.5(2) ?
O2 S1 C21 F3 . . . . 59.8(2) ?
O1 S1 C21 F3 . . . . -59.3(2) ?
C27 C22 C23 C24 . . . . -0.1(5) ?
C22 C23 C24 C25 . . . . -0.2(5) ?
C23 C24 C25 C26 . . . . 0.4(5) ?
C24 C25 C26 C27 . . . . -0.1(5) ?
C25 C26 C27 C22 . . . . -0.2(5) ?
C23 C22 C27 C26 . . . . 0.3(5) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H111 O1 . 0.85(3) 2.03(3) 2.870(3) 171.(3) ?

####################################################################### 
# 
# 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_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1943889'
loop_
_audit_author_name
_audit_author_address
'Christian Wuertele'
;Uni Goettingen
Germany
;
_audit_update_record             
;
2019-07-29 deposited with the CCDC.	2019-09-20 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            BS-A-165
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H88 Cl2 N4 P4 W2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1187.62

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.0363(8)
_cell_length_b                   9.8057(3)
_cell_length_c                   23.3255(8)
_cell_angle_alpha                90
_cell_angle_beta                 111.350(2)
_cell_angle_gamma                90
_cell_volume                     4907.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9834
_cell_measurement_theta_min      2.2836
_cell_measurement_theta_max      28.1312
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear intense green'
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.088
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2392

_exptl_absorpt_coefficient_mu    4.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfucus sealed tube'
_diffrn_source_type              'INCOATEC microfocus sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device_type  'Bruker D8 Venture CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            53392
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_full        28.36
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31

_refine_special_details          
;
;

_reflns_number_total             6110
_reflns_number_gt                5015
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0518
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.099
_refine_ls_number_reflns         6110
_refine_ls_number_parameters     456
_refine_ls_number_restraints     217
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+23.0741P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.434
_refine_diff_density_min         -1.253
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v4.2.3'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C17 0.26842(17) 0.7034(4) 0.63038(17) 0.0285(9) Uani d U . D 1.0 . .
C C14 0.4278(2) 0.7081(6) 0.8053(2) 0.0536(13) Uani d U . . 1.0 . .
H H14A 0.4469 0.6217 0.8005 0.064 Uiso calc U P R 0.671(3) A 1
H H14B 0.4325 0.7199 0.8485 0.064 Uiso calc U P R 0.671(3) A 1
H H14C 0.4483 0.7837 0.7927 0.064 Uiso calc U P R 0.671(3) A 1
H H14D 0.4114 0.6472 0.8291 0.064 Uiso calc U P R 0.329(3) A 2
H H14E 0.4486 0.786 0.8309 0.064 Uiso calc U P R 0.329(3) A 2
H H14F 0.4578 0.6583 0.7922 0.064 Uiso calc U P R 0.329(3) A 2
C C10 0.32202(19) 0.3517(4) 0.50370(19) 0.0355(10) Uani d U . . 1.0 . .
H H10A 0.3341 0.4415 0.4933 0.043 Uiso calc U P R 0.671(3) A 1
H H10B 0.3068 0.3611 0.5377 0.043 Uiso calc U P R 0.671(3) A 1
H H10C 0.2889 0.3136 0.4677 0.043 Uiso calc U P R 0.671(3) A 1
H H10D 0.3326 0.4478 0.5139 0.043 Uiso calc U P R 0.329(3) A 2
H H10E 0.3021 0.3147 0.531 0.043 Uiso calc U P R 0.329(3) A 2
H H10F 0.2933 0.3445 0.4609 0.043 Uiso calc U P R 0.329(3) A 2
C C1 0.4406(3) 0.5936(6) 0.5534(3) 0.0288(13) Uani d U P . 0.671(3) A 1
H H1A 0.468 0.6709 0.5528 0.035 Uiso calc U P R 0.671(3) A 1
H H1B 0.4054 0.592 0.5134 0.035 Uiso calc U P R 0.671(3) A 1
C C2 0.4773(3) 0.4606(6) 0.5613(3) 0.0363(15) Uani d U P . 0.671(3) A 1
H H2A 0.5208 0.4753 0.5896 0.044 Uiso calc U P R 0.671(3) A 1
H H2B 0.4781 0.4307 0.5211 0.044 Uiso calc U P R 0.671(3) A 1
C C3 0.5045(3) 0.2005(8) 0.6284(3) 0.0295(16) Uani d U P . 0.671(3) A 1
C C4 0.5635(3) 0.2768(9) 0.6689(4) 0.046(2) Uani d U P . 0.671(3) A 1
H H4A 0.5935 0.2115 0.6955 0.069 Uiso calc U P R 0.671(3) A 1
H H4B 0.5525 0.3438 0.6944 0.069 Uiso calc U P R 0.671(3) A 1
H H4C 0.5821 0.3238 0.6427 0.069 Uiso calc U P R 0.671(3) A 1
C C5 0.4838(3) 0.1116(7) 0.6707(3) 0.0406(16) Uani d U P . 0.671(3) A 1
H H5A 0.4474 0.0579 0.6461 0.061 Uiso calc U P R 0.671(3) A 1
H H5B 0.4728 0.1696 0.6995 0.061 Uiso calc U P R 0.671(3) A 1
H H5C 0.5178 0.0502 0.6938 0.061 Uiso calc U P R 0.671(3) A 1
C C6 0.5244(8) 0.1073(14) 0.5859(5) 0.031(3) Uani d U P . 0.671(3) A 1
H H6A 0.4902 0.0451 0.564 0.046 Uiso calc U P R 0.671(3) A 1
H H6B 0.5611 0.0543 0.6105 0.046 Uiso calc U P R 0.671(3) A 1
H H6C 0.5346 0.163 0.5559 0.046 Uiso calc U P R 0.671(3) A 1
C C7 0.3797(8) 0.2545(14) 0.5236(7) 0.028(2) Uani d U P . 0.671(3) A 1
C C8 0.3561(3) 0.1168(6) 0.5402(3) 0.0401(17) Uani d U P . 0.671(3) A 1
H H8A 0.3184 0.0882 0.5062 0.06 Uiso calc U P R 0.671(3) A 1
H H8B 0.3466 0.1283 0.5776 0.06 Uiso calc U P R 0.671(3) A 1
H H8C 0.3885 0.0471 0.5473 0.06 Uiso calc U P R 0.671(3) A 1
C C9 0.3986(3) 0.2316(9) 0.4672(3) 0.0491(19) Uani d U P . 0.671(3) A 1
H H9A 0.3635 0.1919 0.4335 0.074 Uiso calc U P R 0.671(3) A 1
H H9B 0.4343 0.1692 0.4783 0.074 Uiso calc U P R 0.671(3) A 1
H H9C 0.4101 0.319 0.4539 0.074 Uiso calc U P R 0.671(3) A 1
C C11 0.4040(3) 0.7635(5) 0.6043(3) 0.0233(12) Uani d U P . 0.671(3) A 1
H H11A 0.3668 0.7873 0.5679 0.028 Uiso calc U P R 0.671(3) A 1
H H11B 0.4398 0.8151 0.6016 0.028 Uiso calc U P R 0.671(3) A 1
C C12 0.3932(2) 0.8060(5) 0.6622(3) 0.0230(12) Uani d U P . 0.671(3) A 1
H H12A 0.369 0.8918 0.6547 0.028 Uiso calc U P R 0.671(3) A 1
H H12B 0.4337 0.8218 0.696 0.028 Uiso calc U P R 0.671(3) A 1
C C13 0.3597(3) 0.7065(6) 0.7657(3) 0.0261(13) Uani d U P . 0.671(3) A 1
C C15 0.3347(3) 0.5866(6) 0.7910(3) 0.0320(14) Uani d U P . 0.671(3) A 1
H H15A 0.2891 0.585 0.7721 0.048 Uiso calc U P R 0.671(3) A 1
H H15B 0.3472 0.5962 0.8357 0.048 Uiso calc U P R 0.671(3) A 1
H H15C 0.3516 0.5015 0.7816 0.048 Uiso calc U P R 0.671(3) A 1
C C16 0.3277(9) 0.8387(19) 0.7739(11) 0.038(4) Uani d U P . 0.671(3) A 1
H H16A 0.3429 0.9153 0.7563 0.057 Uiso calc U P R 0.671(3) A 1
H H16B 0.3373 0.8551 0.8179 0.057 Uiso calc U P R 0.671(3) A 1
H H16C 0.2825 0.8299 0.7528 0.057 Uiso calc U P R 0.671(3) A 1
C C18 0.2215(3) 0.6286(7) 0.6557(3) 0.0324(14) Uani d U P D 0.671(3) A 1
H H18A 0.1798 0.627 0.6236 0.049 Uiso calc U P R 0.671(3) A 1
H H18B 0.22 0.6778 0.6917 0.049 Uiso calc U P R 0.671(3) A 1
H H18C 0.2357 0.535 0.6675 0.049 Uiso calc U P R 0.671(3) A 1
C C19 0.2487(3) 0.8501(6) 0.6181(3) 0.0336(15) Uani d U P D 0.671(3) A 1
H H19A 0.2719 0.8936 0.5952 0.05 Uiso calc U P R 0.671(3) A 1
H H19B 0.2574 0.8978 0.6573 0.05 Uiso calc U P R 0.671(3) A 1
H H19C 0.204 0.8546 0.5938 0.05 Uiso calc U P R 0.671(3) A 1
C C20 0.2587(8) 0.6324(12) 0.5685(6) 0.026(2) Uani d U P D 0.671(3) A 1
H H20A 0.2176 0.657 0.5384 0.039 Uiso calc U P R 0.671(3) A 1
H H20B 0.261 0.5334 0.5744 0.039 Uiso calc U P R 0.671(3) A 1
H H20C 0.2911 0.662 0.5534 0.039 Uiso calc U P R 0.671(3) A 1
N N1 0.4165(2) 0.6150(6) 0.6029(3) 0.0197(11) Uani d U P D 0.671(3) A 1
N N2 0.4716(8) 0.4584(16) 0.7286(9) 0.021(2) Uani d . P . 0.671(3) A 1
P P1 0.44082(17) 0.3285(3) 0.59255(18) 0.0211(6) Uani d . P . 0.671(3) A 1
P P2 0.35026(16) 0.6698(3) 0.68367(17) 0.0165(5) Uani d . P . 0.671(3) A 1
Cl Cl1 0.32117(8) 0.31845(17) 0.65817(8) 0.0248(4) Uani d . P . 0.671(3) A 1
Cl Cl1A 0.41219(18) 0.6494(4) 0.57695(18) 0.0298(9) Uani d . P . 0.329(3) A 2
P P1A 0.4306(4) 0.2919(8) 0.5987(4) 0.0257(13) Uani d . P . 0.329(3) A 2
N N1A 0.3486(5) 0.3445(12) 0.6625(6) 0.024(2) Uani d U P D 0.329(3) A 2
C C1A 0.3459(5) 0.2017(11) 0.6471(5) 0.026(2) Uani d U P . 0.329(3) A 2
H H1C 0.3088 0.185 0.6095 0.031 Uiso calc U P R 0.329(3) A 2
H H1D 0.3411 0.1477 0.681 0.031 Uiso calc U P R 0.329(3) A 2
C C2A 0.4043(6) 0.1525(12) 0.6360(6) 0.030(3) Uani d U P . 0.329(3) A 2
H H2C 0.3943 0.0708 0.6092 0.036 Uiso calc U P R 0.329(3) A 2
H H2D 0.4375 0.1283 0.6755 0.036 Uiso calc U P R 0.329(3) A 2
N N2A 0.4804(16) 0.490(3) 0.7224(18) 0.018(5) Uani d . P . 0.329(3) A 2
P P2A 0.3415(4) 0.6304(6) 0.6897(4) 0.0226(13) Uani d . P . 0.329(3) A 2
C C11A 0.2987(5) 0.3707(11) 0.6876(6) 0.025(2) Uani d U P . 0.329(3) A 2
H H11C 0.2972 0.2932 0.7143 0.03 Uiso calc U P R 0.329(3) A 2
H H11D 0.258 0.3743 0.653 0.03 Uiso calc U P R 0.329(3) A 2
C C9A 0.4093(7) 0.3562(17) 0.4746(6) 0.047(3) Uani d U P . 0.329(3) A 2
H H9D 0.4444 0.3041 0.4717 0.071 Uiso calc U P R 0.329(3) A 2
H H9E 0.4245 0.4434 0.4952 0.071 Uiso calc U P R 0.329(3) A 2
H H9F 0.3789 0.3733 0.4332 0.071 Uiso calc U P R 0.329(3) A 2
C C8A 0.3649(7) 0.1332(15) 0.4926(7) 0.049(4) Uani d U P . 0.329(3) A 2
H H8D 0.3443 0.129 0.4477 0.074 Uiso calc U P R 0.329(3) A 2
H H8E 0.3373 0.0943 0.5119 0.074 Uiso calc U P R 0.329(3) A 2
H H8F 0.4038 0.0812 0.5053 0.074 Uiso calc U P R 0.329(3) A 2
C C7A 0.3784(17) 0.275(3) 0.5117(14) 0.034(4) Uani d U P . 0.329(3) A 2
C C6A 0.5169(16) 0.131(3) 0.5700(10) 0.026(5) Uani d U P . 0.329(3) A 2
H H6D 0.4911 0.0548 0.5737 0.038 Uiso calc U P R 0.329(3) A 2
H H6E 0.5601 0.1007 0.5809 0.038 Uiso calc U P R 0.329(3) A 2
H H6F 0.5011 0.165 0.5275 0.038 Uiso calc U P R 0.329(3) A 2
C C5A 0.5458(6) 0.3685(12) 0.5968(6) 0.035(3) Uani d U P . 0.329(3) A 2
H H5D 0.5276 0.3864 0.5525 0.053 Uiso calc U P R 0.329(3) A 2
H H5E 0.5906 0.3517 0.6088 0.053 Uiso calc U P R 0.329(3) A 2
H H5F 0.5392 0.4478 0.6193 0.053 Uiso calc U P R 0.329(3) A 2
C C4A 0.5485(7) 0.2121(15) 0.6799(7) 0.035(3) Uani d U P . 0.329(3) A 2
H H4D 0.5281 0.1358 0.6921 0.052 Uiso calc U P R 0.329(3) A 2
H H4E 0.5477 0.2928 0.7043 0.052 Uiso calc U P R 0.329(3) A 2
H H4F 0.5919 0.1878 0.6869 0.052 Uiso calc U P R 0.329(3) A 2
C C3A 0.5144(7) 0.2426(16) 0.6123(8) 0.032(3) Uani d U P . 0.329(3) A 2
C C12A 0.3071(6) 0.5005(11) 0.7242(6) 0.029(3) Uani d U P . 0.329(3) A 2
H H12C 0.3348 0.4838 0.7674 0.035 Uiso calc U P R 0.329(3) A 2
H H12D 0.2663 0.5325 0.7241 0.035 Uiso calc U P R 0.329(3) A 2
C C15A 0.4236(7) 0.8464(15) 0.7340(7) 0.046(3) Uani d U P . 0.329(3) A 2
H H15D 0.4473 0.7898 0.7156 0.069 Uiso calc U P R 0.329(3) A 2
H H15E 0.4525 0.8942 0.77 0.069 Uiso calc U P R 0.329(3) A 2
H H15F 0.3989 0.9133 0.7037 0.069 Uiso calc U P R 0.329(3) A 2
C C16A 0.3374(19) 0.846(5) 0.772(2) 0.035(6) Uani d U P . 0.329(3) A 2
H H16D 0.3623 0.9028 0.8069 0.052 Uiso calc U P R 0.329(3) A 2
H H16E 0.3078 0.7917 0.7836 0.052 Uiso calc U P R 0.329(3) A 2
H H16F 0.3145 0.9052 0.7371 0.052 Uiso calc U P R 0.329(3) A 2
C C18A 0.2144(5) 0.7348(16) 0.6486(7) 0.051(4) Uani d U P D 0.329(3) A 2
H H18D 0.1829 0.785 0.6153 0.076 Uiso calc U P R 0.329(3) A 2
H H18E 0.2283 0.7907 0.686 0.076 Uiso calc U P R 0.329(3) A 2
H H18F 0.1963 0.6496 0.6565 0.076 Uiso calc U P R 0.329(3) A 2
C C19A 0.2894(7) 0.8477(11) 0.6093(7) 0.045(3) Uani d U P D 0.329(3) A 2
H H19D 0.2571 0.8787 0.571 0.068 Uiso calc U P R 0.329(3) A 2
H H19E 0.3287 0.8353 0.6026 0.068 Uiso calc U P R 0.329(3) A 2
H H19F 0.2952 0.916 0.6416 0.068 Uiso calc U P R 0.329(3) A 2
C C13A 0.3793(6) 0.7542(16) 0.7541(7) 0.033(3) Uani d U P . 0.329(3) A 2
C C20A 0.2505(15) 0.614(2) 0.5732(11) 0.025(4) Uani d U P D 0.329(3) A 2
H H20D 0.2816 0.6247 0.554 0.037 Uiso calc U P R 0.329(3) A 2
H H20E 0.2095 0.6423 0.5441 0.037 Uiso calc U P R 0.329(3) A 2
H H20F 0.2488 0.5188 0.5848 0.037 Uiso calc U P R 0.329(3) A 2
W W1 0.40654(2) 0.47720(2) 0.65819(2) 0.01725(4) Uani d . . D 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C17 C18A . 1.487(10) ?
C17 C19 . 1.505(6) ?
C17 C20A . 1.519(12) ?
C17 C20 . 1.543(8) ?
C17 C18 . 1.587(6) ?
C17 C19A . 1.629(10) ?
C17 P2 . 1.871(5) ?
C17 P2A . 1.888(9) ?
C14 C13A . 1.381(14) ?
C14 C13 . 1.504(8) ?
C10 C7A . 1.45(4) ?
C10 C7 . 1.563(15) ?
C1 N1 . 1.467(7) ?
C1 C2 . 1.528(9) ?
C2 P1 . 1.833(6) ?
C3 C5 . 1.517(10) ?
C3 C6 . 1.536(14) ?
C3 C4 . 1.538(10) ?
C3 P1 . 1.880(9) ?
C7 C9 . 1.544(16) ?
C7 C8 . 1.556(14) ?
C7 P1 . 1.857(19) ?
C11 N1 . 1.487(8) ?
C11 C12 . 1.517(8) ?
C12 P2 . 1.837(6) ?
C13 C15 . 1.520(9) ?
C13 C16 . 1.536(19) ?
C13 P2 . 1.880(7) ?
N1 W1 . 1.938(6) ?
N2 N2 2_656 1.33(4) ?
N2 W1 . 1.78(2) ?
P1 W1 . 2.444(4) ?
P2 W1 . 2.483(4) ?
Cl1 W1 . 2.5082(16) ?
Cl1A W1 . 2.576(4) ?
P1A C2A . 1.837(13) ?
P1A C3A . 1.902(18) ?
P1A C7A . 1.95(3) ?
P1A W1 . 2.468(9) ?
N1A C1A . 1.442(16) ?
N1A C11A . 1.492(15) ?
N1A W1 . 1.893(11) ?
C1A C2A . 1.536(16) ?
N2A N2A 2_656 1.27(8) ?
N2A W1 . 1.82(4) ?
P2A C12A . 1.834(12) ?
P2A C13A . 1.880(17) ?
P2A W1 . 2.417(8) ?
C11A C12A . 1.504(16) ?
C9A C7A . 1.53(3) ?
C8A C7A . 1.46(4) ?
C6A C3A . 1.49(3) ?
C5A C3A . 1.538(19) ?
C4A C3A . 1.51(2) ?
C15A C13A . 1.56(2) ?
C16A C13A . 1.49(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C18A C17 C20A . . 112.4(10) ?
C19 C17 C20 . . 108.8(7) ?
C19 C17 C18 . . 108.3(4) ?
C20 C17 C18 . . 104.7(5) ?
C18A C17 C19A . . 106.1(7) ?
C20A C17 C19A . . 104.5(9) ?
C19 C17 P2 . . 117.1(3) ?
C20 C17 P2 . . 108.1(7) ?
C18 C17 P2 . . 109.2(3) ?
C18A C17 P2A . . 119.0(7) ?
C20A C17 P2A . . 108.1(14) ?
C19A C17 P2A . . 105.4(6) ?
N1 C1 C2 . . 112.2(5) ?
C1 C2 P1 . . 109.7(4) ?
C5 C3 C6 . . 108.5(8) ?
C5 C3 C4 . . 107.2(7) ?
C6 C3 C4 . . 106.4(8) ?
C5 C3 P1 . . 107.0(5) ?
C6 C3 P1 . . 118.6(6) ?
C4 C3 P1 . . 108.7(6) ?
C9 C7 C8 . . 108.6(11) ?
C9 C7 C10 . . 108.0(9) ?
C8 C7 C10 . . 105.5(10) ?
C9 C7 P1 . . 115.8(10) ?
C8 C7 P1 . . 110.3(8) ?
C10 C7 P1 . . 108.2(9) ?
N1 C11 C12 . . 112.6(4) ?
C11 C12 P2 . . 108.8(4) ?
C14 C13 C15 . . 103.2(5) ?
C14 C13 C16 . . 110.8(10) ?
C15 C13 C16 . . 109.7(9) ?
C14 C13 P2 . . 109.6(4) ?
C15 C13 P2 . . 109.2(4) ?
C16 C13 P2 . . 113.9(10) ?
C1 N1 C11 . . 106.8(5) ?
C1 N1 W1 . . 126.5(4) ?
C11 N1 W1 . . 126.7(4) ?
N2 N2 W1 2_656 . 163.8(18) ?
C2 P1 C7 . . 104.1(5) ?
C2 P1 C3 . . 104.6(4) ?
C7 P1 C3 . . 110.3(5) ?
C2 P1 W1 . . 97.3(2) ?
C7 P1 W1 . . 117.4(5) ?
C3 P1 W1 . . 119.9(3) ?
C12 P2 C17 . . 101.7(3) ?
C12 P2 C13 . . 105.4(3) ?
C17 P2 C13 . . 110.9(3) ?
C12 P2 W1 . . 96.2(2) ?
C17 P2 W1 . . 117.5(2) ?
C13 P2 W1 . . 120.8(2) ?
C2A P1A C3A . . 102.8(8) ?
C2A P1A C7A . . 104.2(11) ?
C3A P1A C7A . . 110.8(12) ?
C2A P1A W1 . . 95.8(5) ?
C3A P1A W1 . . 121.0(6) ?
C7A P1A W1 . . 117.9(11) ?
C1A N1A C11A . . 107.2(9) ?
C1A N1A W1 . . 128.4(9) ?
C11A N1A W1 . . 124.2(8) ?
N1A C1A C2A . . 112.7(10) ?
C1A C2A P1A . . 107.8(8) ?
N2A N2A W1 2_656 . 160.(4) ?
C12A P2A C13A . . 104.3(7) ?
C12A P2A C17 . . 99.9(5) ?
C13A P2A C17 . . 111.8(6) ?
C12A P2A W1 . . 96.7(4) ?
C13A P2A W1 . . 119.1(6) ?
C17 P2A W1 . . 119.9(4) ?
N1A C11A C12A . . 114.1(9) ?
C10 C7A C8A . . 112.(3) ?
C10 C7A C9A . . 103.7(18) ?
C8A C7A C9A . . 115.(2) ?
C10 C7A P1A . . 106.(2) ?
C8A C7A P1A . . 112.4(17) ?
C9A C7A P1A . . 108.(2) ?
C6A C3A C4A . . 114.5(14) ?
C6A C3A C5A . . 107.4(17) ?
C4A C3A C5A . . 107.0(12) ?
C6A C3A P1A . . 111.0(17) ?
C4A C3A P1A . . 109.5(12) ?
C5A C3A P1A . . 107.0(10) ?
C11A C12A P2A . . 109.1(8) ?
C14 C13A C16A . . 111.(2) ?
C14 C13A C15A . . 92.2(10) ?
C16A C13A C15A . . 107.(2) ?
C14 C13A P2A . . 118.2(10) ?
C16A C13A P2A . . 117.(2) ?
C15A C13A P2A . . 107.3(10) ?
N2A W1 N1A . . 118.0(8) ?
N2 W1 N1 . . 114.9(4) ?
N2A W1 P2A . . 101.8(13) ?
N1A W1 P2A . . 83.4(4) ?
N2 W1 P1 . . 99.2(7) ?
N1 W1 P1 . . 81.70(17) ?
N2A W1 P1A . . 100.3(13) ?
N1A W1 P1A . . 80.3(4) ?
P2A W1 P1A . . 156.8(3) ?
N2 W1 P2 . . 101.2(7) ?
N1 W1 P2 . . 80.08(17) ?
P1 W1 P2 . . 156.91(12) ?
N2 W1 Cl1 . . 109.4(3) ?
N1 W1 Cl1 . . 135.67(16) ?
P1 W1 Cl1 . . 93.53(8) ?
P2 W1 Cl1 . . 89.68(8) ?
N2A W1 Cl1A . . 106.2(7) ?
N1A W1 Cl1A . . 135.7(4) ?
P2A W1 Cl1A . . 91.08(17) ?
P1A W1 Cl1A . . 89.26(18) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 P1 . . . . 36.6(6) ?
N1 C11 C12 P2 . . . . -36.6(6) ?
C2 C1 N1 C11 . . . . 158.9(5) ?
C2 C1 N1 W1 . . . . -18.5(7) ?
C12 C11 N1 C1 . . . . -166.6(5) ?
C12 C11 N1 W1 . . . . 10.8(7) ?
C1 C2 P1 C7 . . . . 85.9(7) ?
C1 C2 P1 C3 . . . . -158.3(5) ?
C1 C2 P1 W1 . . . . -34.8(5) ?
C9 C7 P1 C2 . . . . 41.5(9) ?
C8 C7 P1 C2 . . . . 165.2(8) ?
C10 C7 P1 C2 . . . . -79.9(7) ?
C9 C7 P1 C3 . . . . -70.2(9) ?
C8 C7 P1 C3 . . . . 53.5(10) ?
C10 C7 P1 C3 . . . . 168.4(5) ?
C9 C7 P1 W1 . . . . 147.6(7) ?
C8 C7 P1 W1 . . . . -88.7(9) ?
C10 C7 P1 W1 . . . . 26.2(8) ?
C5 C3 P1 C2 . . . . 163.7(5) ?
C6 C3 P1 C2 . . . . -73.3(9) ?
C4 C3 P1 C2 . . . . 48.3(6) ?
C5 C3 P1 C7 . . . . -84.8(7) ?
C6 C3 P1 C7 . . . . 38.1(10) ?
C4 C3 P1 C7 . . . . 159.7(6) ?
C5 C3 P1 W1 . . . . 56.3(6) ?
C6 C3 P1 W1 . . . . 179.2(8) ?
C4 C3 P1 W1 . . . . -59.2(6) ?
C11 C12 P2 C17 . . . . -80.3(4) ?
C11 C12 P2 C13 . . . . 163.9(4) ?
C11 C12 P2 W1 . . . . 39.6(4) ?
C19 C17 P2 C12 . . . . -38.2(5) ?
C20 C17 P2 C12 . . . . 85.0(5) ?
C18 C17 P2 C12 . . . . -161.7(4) ?
C19 C17 P2 C13 . . . . 73.4(5) ?
C20 C17 P2 C13 . . . . -163.4(5) ?
C18 C17 P2 C13 . . . . -50.0(4) ?
C19 C17 P2 W1 . . . . -141.7(4) ?
C20 C17 P2 W1 . . . . -18.4(5) ?
C18 C17 P2 W1 . . . . 94.9(3) ?
C14 C13 P2 C12 . . . . -58.6(5) ?
C15 C13 P2 C12 . . . . -170.8(4) ?
C16 C13 P2 C12 . . . . 66.2(9) ?
C14 C13 P2 C17 . . . . -167.9(4) ?
C15 C13 P2 C17 . . . . 79.8(5) ?
C16 C13 P2 C17 . . . . -43.2(9) ?
C14 C13 P2 W1 . . . . 48.5(5) ?
C15 C13 P2 W1 . . . . -63.8(5) ?
C16 C13 P2 W1 . . . . 173.2(9) ?
C11A N1A C1A C2A . . . . -165.7(10) ?
W1 N1A C1A C2A . . . . 10.5(16) ?
N1A C1A C2A P1A . . . . -35.6(13) ?
C3A P1A C2A C1A . . . . 161.7(9) ?
C7A P1A C2A C1A . . . . -82.7(14) ?
W1 P1A C2A C1A . . . . 38.0(9) ?
C18A C17 P2A C12A . . . . 45.4(9) ?
C20A C17 P2A C12A . . . . -84.5(10) ?
C19A C17 P2A C12A . . . . 164.3(7) ?
C18A C17 P2A C13A . . . . -64.5(9) ?
C20A C17 P2A C13A . . . . 165.7(10) ?
C19A C17 P2A C13A . . . . 54.4(8) ?
C18A C17 P2A W1 . . . . 149.0(7) ?
C20A C17 P2A W1 . . . . 19.2(9) ?
C19A C17 P2A W1 . . . . -92.1(6) ?
C1A N1A C11A C12A . . . . 161.6(10) ?
W1 N1A C11A C12A . . . . -14.7(15) ?
N1A C11A C12A P2A . . . . 35.2(13) ?
C13A P2A C12A C11A . . . . -157.3(9) ?
C17 P2A C12A C11A . . . . 87.1(9) ?
W1 P2A C12A C11A . . . . -35.0(9) ?
C12A P2A C13A C14 . . . . 63.5(12) ?
C17 P2A C13A C14 . . . . 170.5(9) ?
W1 P2A C13A C14 . . . . -42.7(13) ?
C12A P2A C13A C16A . . . . -74.(2) ?
C17 P2A C13A C16A . . . . 33.(2) ?
W1 P2A C13A C16A . . . . -180.(2) ?
C12A P2A C13A C15A . . . . 165.8(9) ?
C17 P2A C13A C15A . . . . -87.2(10) ?
W1 P2A C13A C15A . . . . 59.6(11) ?
N2 N2 W1 N1 2_656 . . . -25.(4) ?
N2 N2 W1 P1 2_656 . . . 60.(4) ?
N2 N2 W1 P2 2_656 . . . -110.(4) ?
N2 N2 W1 Cl1 2_656 . . . 157.(4) ?
N2A N2A W1 N1A 2_656 . . . -37.(5) ?
N2A N2A W1 P2A 2_656 . . . 51.(4) ?
N2A N2A W1 P1A 2_656 . . . -122.(4) ?
N2A N2A W1 Cl1A 2_656 . . . 146.(4) ?
C1A N1A W1 N2A . . . . -83.6(19) ?
C11A N1A W1 N2A . . . . 92.0(18) ?
C1A N1A W1 P2A . . . . 176.5(12) ?
C11A N1A W1 P2A . . . . -7.9(10) ?
C1A N1A W1 P1A . . . . 13.0(11) ?
C11A N1A W1 P1A . . . . -171.4(11) ?
C1A N1A W1 Cl1A . . . . 91.8(12) ?
C11A N1A W1 Cl1A . . . . -92.6(11) ?

