# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2320467'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2024-05-24 downloaded from the CCDC.
;
_audit_creation_date             2022-11-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        DB-630
_chemical_formula_moiety         'C28 H24 B N2 O5 P W, 2(C H2 Cl2)'
_chemical_formula_sum            'C30 H28 B Cl4 N2 O5 P W'
_chemical_formula_weight         863.97
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0075(6)
_cell_length_b                   12.3330(7)
_cell_length_c                   12.9754(7)
_cell_angle_alpha                85.521(2)
_cell_angle_beta                 73.945(2)
_cell_angle_gamma                81.084(2)
_cell_volume                     1671.17(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8527
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      32.450
_cell_measurement_theta_min      2.857
_shelx_estimated_absorpt_T_max   0.281
_shelx_estimated_absorpt_T_min   0.205
_exptl_absorpt_coefficient_mu    3.865
_exptl_absorpt_correction_T_max  0.746427
_exptl_absorpt_correction_T_min  0.338087
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 188058 reflections, Rint = 0.0640
 (102821 with I > 3sig(I), Rint = 0.0531)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.44
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9067
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.249
_diffrn_reflns_theta_min         2.942
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8719
_reflns_number_total             9067
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         9067
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0199
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0184P)²+1.6571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0483
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9653(10)
 0.0347(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 B-HB \\sim B-HC \\sim B-HA
 with sigma of 0.001
4.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23)
4.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W W 0.28172(2) 0.42622(2) 0.81112(2) 0.01310(3) Uani 1 1 d . . . . .
P P 0.38778(4) 0.22566(4) 0.81424(4) 0.01076(8) Uani 1 1 d . . . . .
O1 O 0.14048(17) 0.66827(13) 0.83779(15) 0.0282(4) Uani 1 1 d . . . . .
O2 O 0.3587(2) 0.43876(19) 1.02919(16) 0.0444(5) Uani 1 1 d . . . . .
O3 O 0.52627(16) 0.53296(13) 0.68140(15) 0.0261(3) Uani 1 1 d . . . . .
O4 O 0.20912(16) 0.43214(13) 0.58967(13) 0.0222(3) Uani 1 1 d . . . . .
O5 O 0.01164(18) 0.34524(17) 0.92175(17) 0.0384(4) Uani 1 1 d . . . . .
N1 N 0.54237(15) 0.22673(13) 0.83807(13) 0.0123(3) Uani 1 1 d . . . . .
N2 N 0.69055(16) 0.20200(14) 0.92301(13) 0.0142(3) Uani 1 1 d . . . . .
C1 C 0.57825(18) 0.17610(15) 0.92285(15) 0.0137(3) Uani 1 1 d . . . . .
H1 H 0.530406 0.129065 0.974565 0.016 Uiso 1 1 calc R . . . .
C2 C 0.73062(19) 0.27192(17) 0.83545(16) 0.0162(4) Uani 1 1 d . . . . .
H2 H 0.807878 0.303109 0.816002 0.019 Uiso 1 1 calc R . . . .
C3 C 0.63827(19) 0.28731(16) 0.78277(16) 0.0156(4) Uani 1 1 d . . . . .
H3 H 0.639063 0.331608 0.719376 0.019 Uiso 1 1 calc R . . . .
C4 C 0.7639(2) 0.16201(19) 1.00031(17) 0.0207(4) Uani 1 1 d . . . . .
H4A H 0.766740 0.222887 1.043446 0.031 Uiso 1 1 calc GR . . . .
H4B H 0.850995 0.131999 0.961697 0.031 Uiso 1 1 calc GR . . . .
H4C H 0.723017 0.104423 1.047474 0.031 Uiso 1 1 calc GR . . . .
C5 C 0.43340(17) 0.13789(15) 0.68661(14) 0.0110(3) Uani 1 1 d . . . . .
C6 C 0.45374(18) 0.01515(15) 0.71965(14) 0.0123(3) Uani 1 1 d . . . . .
C7 C 0.54795(19) -0.02660(16) 0.77208(15) 0.0153(4) Uani 1 1 d . . . . .
H7 H 0.597578 0.022331 0.789237 0.018 Uiso 1 1 calc R . . . .
C8 C 0.5704(2) -0.13772(16) 0.79949(16) 0.0172(4) Uani 1 1 d . . . . .
H8 H 0.635195 -0.163855 0.834423 0.021 Uiso 1 1 calc R . . . .
C9 C 0.4982(2) -0.21072(16) 0.77587(16) 0.0186(4) Uani 1 1 d . . . . .
H9 H 0.513284 -0.286719 0.794384 0.022 Uiso 1 1 calc R . . . .
C10 C 0.4040(2) -0.17109(17) 0.72499(16) 0.0176(4) Uani 1 1 d . . . . .
H10 H 0.354023 -0.220328 0.708892 0.021 Uiso 1 1 calc R . . . .
C11 C 0.38190(19) -0.05955(16) 0.69713(15) 0.0142(3) Uani 1 1 d . . . . .
H11 H 0.316905 -0.033975 0.662284 0.017 Uiso 1 1 calc R . . . .
C12 C 0.31927(18) 0.16147(15) 0.63737(15) 0.0117(3) Uani 1 1 d . . . . .
C13 C 0.19371(18) 0.16770(15) 0.70245(16) 0.0139(3) Uani 1 1 d . . . . .
H13 H 0.178565 0.163490 0.778275 0.017 Uiso 1 1 calc R . . . .
C14 C 0.09077(19) 0.17994(16) 0.65796(17) 0.0170(4) Uani 1 1 d . . . . .
H14 H 0.006241 0.184352 0.703428 0.020 Uiso 1 1 calc R . . . .
C15 C 0.1112(2) 0.18573(16) 0.54711(17) 0.0183(4) Uani 1 1 d . . . . .
H15 H 0.041070 0.194224 0.516565 0.022 Uiso 1 1 calc R . . . .
C16 C 0.2348(2) 0.17899(16) 0.48180(16) 0.0161(4) Uani 1 1 d . . . . .
H16 H 0.249230 0.182840 0.406039 0.019 Uiso 1 1 calc R . . . .
C17 C 0.33831(19) 0.16661(15) 0.52599(15) 0.0141(3) Uani 1 1 d . . . . .
H17 H 0.422613 0.161610 0.480032 0.017 Uiso 1 1 calc R . . . .
C18 C 0.55295(18) 0.17533(16) 0.60718(15) 0.0124(3) Uani 1 1 d . . . . .
C19 C 0.66860(18) 0.10666(16) 0.57339(16) 0.0152(4) Uani 1 1 d . . . . .
H19 H 0.674995 0.032139 0.598604 0.018 Uiso 1 1 calc R . . . .
C20 C 0.7754(2) 0.14555(19) 0.50302(17) 0.0199(4) Uani 1 1 d . . . . .
H20 H 0.853222 0.097305 0.481293 0.024 Uiso 1 1 calc R . . . .
C21 C 0.7686(2) 0.25354(19) 0.46481(16) 0.0205(4) Uani 1 1 d . . . . .
H21 H 0.841915 0.280377 0.418764 0.025 Uiso 1 1 calc R . . . .
C22 C 0.6529(2) 0.32233(17) 0.49478(16) 0.0180(4) Uani 1 1 d . . . . .
H22 H 0.646613 0.396298 0.467936 0.022 Uiso 1 1 calc R . . . .
C23 C 0.54678(19) 0.28346(16) 0.56363(15) 0.0148(3) Uani 1 1 d . . . . .
H23 H 0.468000 0.331018 0.581830 0.018 Uiso 1 1 calc R . . . .
C24 C 0.1910(2) 0.57947(17) 0.82867(17) 0.0195(4) Uani 1 1 d . . . . .
C25 C 0.3302(2) 0.43287(19) 0.95258(19) 0.0258(5) Uani 1 1 d . . . . .
C26 C 0.4413(2) 0.49139(16) 0.72919(18) 0.0185(4) Uani 1 1 d . . . . .
C27 C 0.23459(19) 0.42552(16) 0.66933(16) 0.0160(4) Uani 1 1 d . . . . .
C28 C 0.1101(2) 0.37078(18) 0.88557(18) 0.0224(4) Uani 1 1 d . . . . .
B B 0.3048(2) 0.14355(19) 0.94323(17) 0.0161(4) Uani 1 1 d D . . . .
HA H 0.364(2) 0.0624(15) 0.954(2) 0.030(8) Uiso 1 1 d D . . . .
HB H 0.2057(16) 0.134(3) 0.940(2) 0.040(9) Uiso 1 1 d D . . . .
HC H 0.300(3) 0.2024(19) 1.0070(17) 0.036(8) Uiso 1 1 d D . . . .
Cl1 Cl 0.90421(8) 0.62225(6) 0.73292(6) 0.04586(17) Uani 1 1 d . . . . .
Cl2 Cl 0.88967(6) 0.42923(5) 0.62284(5) 0.02860(12) Uani 1 1 d . . . . .
C29 C 0.8416(3) 0.5707(2) 0.6390(2) 0.0329(6) Uani 1 1 d . . . . .
H29A H 0.747208 0.585096 0.662681 0.039 Uiso 1 1 calc R . . . .
H29B H 0.869950 0.609921 0.568861 0.039 Uiso 1 1 calc R . . . .
Cl3 Cl 0.88536(6) 0.96447(5) 0.71043(5) 0.03348(14) Uani 1 1 d . . . . .
Cl4 Cl 1.04054(6) 0.95745(5) 0.86070(5) 0.02667(11) Uani 1 1 d . . . . .
C30 C 0.9542(2) 0.88293(19) 0.8032(2) 0.0263(5) Uani 1 1 d . . . . .
H30A H 0.885842 0.854052 0.860676 0.032 Uiso 1 1 calc R . . . .
H30B H 1.011843 0.819527 0.766308 0.032 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W P 2.5688(5) . ?
W C24 1.994(2) . ?
W C25 2.059(2) . ?
W C26 2.033(2) . ?
W C27 2.046(2) . ?
W C28 2.063(2) . ?
P N1 1.8138(16) . ?
P C5 1.9540(19) . ?
P B 1.959(2) . ?
O1 C24 1.148(3) . ?
O2 C25 1.133(3) . ?
O3 C26 1.141(3) . ?
O4 C27 1.137(3) . ?
O5 C28 1.138(3) . ?
N1 C1 1.346(2) . ?
N1 C3 1.389(2) . ?
N2 C1 1.324(3) . ?
N2 C2 1.384(3) . ?
N2 C4 1.466(2) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.357(3) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.540(3) . ?
C5 C12 1.540(2) . ?
C5 C18 1.540(3) . ?
C6 C7 1.405(3) . ?
C6 C11 1.398(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.400(3) . ?
C12 C17 1.400(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(3) . ?
C18 C23 1.406(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.399(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(3) . ?
C23 H23 0.9500 . ?
B HA 1.127(15) . ?
B HB 1.127(15) . ?
B HC 1.127(15) . ?
Cl1 C29 1.757(3) . ?
Cl2 C29 1.754(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
Cl3 C30 1.764(2) . ?
Cl4 C30 1.754(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 W P 172.79(6) . . ?
C24 W C25 90.24(9) . . ?
C24 W C26 87.53(9) . . ?
C24 W C27 88.09(8) . . ?
C24 W C28 88.45(9) . . ?
C25 W P 84.05(7) . . ?
C25 W C28 93.76(10) . . ?
C26 W P 96.87(6) . . ?
C26 W C25 90.24(9) . . ?
C26 W C27 88.41(8) . . ?
C26 W C28 174.34(8) . . ?
C27 W P 97.72(6) . . ?
C27 W C25 177.90(8) . . ?
C27 W C28 87.47(8) . . ?
C28 W P 87.54(6) . . ?
N1 P W 107.17(5) . . ?
N1 P C5 101.73(8) . . ?
N1 P B 100.26(9) . . ?
C5 P W 121.14(6) . . ?
C5 P B 111.77(9) . . ?
B P W 111.89(7) . . ?
C1 N1 P 124.34(13) . . ?
C1 N1 C3 107.21(16) . . ?
C3 N1 P 128.07(13) . . ?
C1 N2 C2 108.74(16) . . ?
C1 N2 C4 126.56(17) . . ?
C2 N2 C4 124.68(17) . . ?
N1 C1 H1 125.3 . . ?
N2 C1 N1 109.48(17) . . ?
N2 C1 H1 125.3 . . ?
N2 C2 H2 126.6 . . ?
C3 C2 N2 106.78(17) . . ?
C3 C2 H2 126.6 . . ?
N1 C3 H3 126.1 . . ?
C2 C3 N1 107.79(17) . . ?
C2 C3 H3 126.1 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 P 109.45(12) . . ?
C6 C5 C12 109.55(14) . . ?
C12 C5 P 106.38(12) . . ?
C18 C5 P 108.70(12) . . ?
C18 C5 C6 112.55(15) . . ?
C18 C5 C12 110.02(14) . . ?
C7 C6 C5 120.86(16) . . ?
C11 C6 C5 121.89(16) . . ?
C11 C6 C7 117.24(17) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.67(18) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.14(18) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.12(18) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.68(19) . . ?
C11 C10 H10 119.7 . . ?
C6 C11 H11 119.4 . . ?
C10 C11 C6 121.14(18) . . ?
C10 C11 H11 119.4 . . ?
C13 C12 C5 120.91(16) . . ?
C17 C12 C5 120.82(17) . . ?
C17 C12 C13 117.98(17) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.12(18) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.20(19) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.34(18) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.70(18) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 H17 119.7 . . ?
C16 C17 C12 120.66(18) . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C5 123.47(17) . . ?
C19 C18 C23 117.15(17) . . ?
C23 C18 C5 119.37(17) . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.19(19) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(2) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 119.02(19) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.33(19) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 H23 119.2 . . ?
C22 C23 C18 121.58(19) . . ?
C22 C23 H23 119.2 . . ?
O1 C24 W 178.9(2) . . ?
O2 C25 W 178.1(2) . . ?
O3 C26 W 176.02(18) . . ?
O4 C27 W 175.58(17) . . ?
O5 C28 W 175.0(2) . . ?
P B HA 111.8(15) . . ?
P B HB 109.1(16) . . ?
P B HC 100.4(14) . . ?
HA B HB 113(2) . . ?
HA B HC 112(2) . . ?
HB B HC 110(2) . . ?
Cl1 C29 H29A 109.1 . . ?
Cl1 C29 H29B 109.1 . . ?
Cl2 C29 Cl1 112.35(14) . . ?
Cl2 C29 H29A 109.1 . . ?
Cl2 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
Cl3 C30 H30A 109.2 . . ?
Cl3 C30 H30B 109.2 . . ?
Cl4 C30 Cl3 111.90(13) . . ?
Cl4 C30 H30A 109.2 . . ?
Cl4 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W P N1 C1 119.77(15) . . . . ?
W P N1 C3 -52.26(17) . . . . ?
P N1 C1 N2 -173.41(13) . . . . ?
P N1 C3 C2 173.17(14) . . . . ?
P C5 C6 C7 -60.2(2) . . . . ?
P C5 C6 C11 121.10(17) . . . . ?
P C5 C12 C13 -42.3(2) . . . . ?
P C5 C12 C17 143.96(15) . . . . ?
P C5 C18 C19 118.38(17) . . . . ?
P C5 C18 C23 -62.97(19) . . . . ?
N2 C2 C3 N1 -0.1(2) . . . . ?
C1 N1 C3 C2 0.0(2) . . . . ?
C1 N2 C2 C3 0.1(2) . . . . ?
C2 N2 C1 N1 -0.1(2) . . . . ?
C3 N1 C1 N2 0.0(2) . . . . ?
C4 N2 C1 N1 -178.51(18) . . . . ?
C4 N2 C2 C3 178.57(19) . . . . ?
C5 P N1 C1 -112.13(16) . . . . ?
C5 P N1 C3 75.84(18) . . . . ?
C5 C6 C7 C8 -177.94(18) . . . . ?
C5 C6 C11 C10 178.18(17) . . . . ?
C5 C12 C13 C14 -174.65(17) . . . . ?
C5 C12 C17 C16 174.71(17) . . . . ?
C5 C18 C19 C20 -178.43(17) . . . . ?
C5 C18 C23 C22 177.68(17) . . . . ?
C6 C5 C12 C13 75.9(2) . . . . ?
C6 C5 C12 C17 -97.83(19) . . . . ?
C6 C5 C18 C19 -3.0(2) . . . . ?
C6 C5 C18 C23 175.62(16) . . . . ?
C6 C7 C8 C9 -0.5(3) . . . . ?
C7 C6 C11 C10 -0.5(3) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C9 C10 C11 C6 0.0(3) . . . . ?
C11 C6 C7 C8 0.8(3) . . . . ?
C12 C5 C6 C7 -176.53(17) . . . . ?
C12 C5 C6 C11 4.8(2) . . . . ?
C12 C5 C18 C19 -125.50(19) . . . . ?
C12 C5 C18 C23 53.1(2) . . . . ?
C12 C13 C14 C15 0.3(3) . . . . ?
C13 C12 C17 C16 0.8(3) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C15 C16 C17 C12 -0.4(3) . . . . ?
C17 C12 C13 C14 -0.8(3) . . . . ?
C18 C5 C6 C7 60.7(2) . . . . ?
C18 C5 C6 C11 -117.92(19) . . . . ?
C18 C5 C12 C13 -159.88(17) . . . . ?
C18 C5 C12 C17 26.4(2) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C19 C18 C23 C22 -3.6(3) . . . . ?
C19 C20 C21 C22 -1.9(3) . . . . ?
C20 C21 C22 C23 1.2(3) . . . . ?
C21 C22 C23 C18 1.6(3) . . . . ?
C23 C18 C19 C20 2.9(3) . . . . ?
B P N1 C1 2.87(18) . . . . ?
B P N1 C3 -169.17(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9653(10)
2 0.0347(10)
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2320468'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2024-05-24 downloaded from the CCDC.
;
_audit_creation_date             2023-03-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        DB-636
_chemical_formula_moiety         'C28 H24 B N2 O5 P W, C4 H8 O'
_chemical_formula_sum            'C32 H32 B N2 O6 P W'
_chemical_formula_weight         766.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5360(6)
_cell_length_b                   12.7052(8)
_cell_length_c                   13.0180(7)
_cell_angle_alpha                86.357(2)
_cell_angle_beta                 80.306(2)
_cell_angle_gamma                85.980(2)
_cell_volume                     1548.73(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9247
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.005
_cell_measurement_theta_min      2.623
_shelx_estimated_absorpt_T_max   0.460
_shelx_estimated_absorpt_T_min   0.310
_exptl_absorpt_coefficient_mu    3.828
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1152 before and 0.0463 after correction. The Ratio of minimum to maximum transmission is 0.6543. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            50193
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.171
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon100 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7256
_reflns_number_total             7393
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.627
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         7393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0159
_refine_ls_R_factor_gt           0.0154
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0037P)²+1.0790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0359
_refine_ls_wR_factor_ref         0.0361
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H,H) groups, All C(H) groups, All C(H,H) groups, All P(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W W 0.20008(2) 0.35963(2) 0.89398(2) 0.01364(3) Uani 1 1 d . . . . .
P P 0.20114(4) 0.34165(3) 0.69871(3) 0.01136(6) Uani 1 1 d . . . . .
H H 0.070(2) 0.3660(15) 0.6862(15) 0.014 Uiso 1 1 d R . . . .
O1 O 0.18460(14) 0.40784(12) 1.12962(10) 0.0305(3) Uani 1 1 d . . . . .
O2 O -0.13354(13) 0.33149(12) 0.93025(11) 0.0290(3) Uani 1 1 d . . . . .
O3 O 0.23854(14) 0.11501(10) 0.95992(10) 0.0242(2) Uani 1 1 d . . . . .
O4 O 0.53646(13) 0.37242(12) 0.87104(10) 0.0292(3) Uani 1 1 d . . . . .
O5 O 0.14534(14) 0.60585(10) 0.83856(10) 0.0261(2) Uani 1 1 d . . . . .
N1 N 0.43752(13) 0.48090(9) 0.63466(9) 0.0128(2) Uani 1 1 d . . . . .
N2 N 0.65580(13) 0.47452(10) 0.66460(9) 0.0137(2) Uani 1 1 d . . . . .
C1 C 0.56120(15) 0.42475(11) 0.62398(11) 0.0136(2) Uani 1 1 d . . . . .
H1 H 0.579619 0.358872 0.592123 0.016 Uiso 1 1 calc R . . . .
C2 C 0.59173(16) 0.56824(11) 0.70141(11) 0.0155(3) Uani 1 1 d . . . . .
H2 H 0.634290 0.619994 0.733601 0.019 Uiso 1 1 calc R . . . .
C3 C 0.45574(16) 0.57210(11) 0.68262(11) 0.0150(3) Uani 1 1 d . . . . .
H3 H 0.385236 0.627707 0.699426 0.018 Uiso 1 1 calc R . . . .
C4 C 0.80242(16) 0.43555(13) 0.66778(13) 0.0203(3) Uani 1 1 d . . . . .
H4A H 0.818900 0.365387 0.639214 0.030 Uiso 1 1 calc GR . . . .
H4B H 0.819347 0.430881 0.740171 0.030 Uiso 1 1 calc GR . . . .
H4C H 0.867660 0.484151 0.626100 0.030 Uiso 1 1 calc GR . . . .
C5 C 0.22817(14) 0.20844(11) 0.63438(10) 0.0119(2) Uani 1 1 d . . . . .
C6 C 0.39091(15) 0.18926(10) 0.60743(11) 0.0124(2) Uani 1 1 d . . . . .
C7 C 0.46365(16) 0.19519(11) 0.50486(11) 0.0154(3) Uani 1 1 d . . . . .
H7 H 0.411474 0.209897 0.449014 0.018 Uiso 1 1 calc R . . . .
C8 C 0.61192(16) 0.17981(12) 0.48321(12) 0.0184(3) Uani 1 1 d . . . . .
H8 H 0.659251 0.183674 0.412883 0.022 Uiso 1 1 calc R . . . .
C9 C 0.69080(16) 0.15895(12) 0.56333(13) 0.0189(3) Uani 1 1 d . . . . .
H9 H 0.791609 0.148288 0.548340 0.023 Uiso 1 1 calc R . . . .
C10 C 0.61990(16) 0.15387(11) 0.66617(13) 0.0177(3) Uani 1 1 d . . . . .
H10 H 0.672680 0.139660 0.721739 0.021 Uiso 1 1 calc R . . . .
C11 C 0.47234(15) 0.16949(11) 0.68780(11) 0.0148(3) Uani 1 1 d . . . . .
H11 H 0.425671 0.166751 0.758313 0.018 Uiso 1 1 calc R . . . .
C12 C 0.15668(15) 0.20992(11) 0.53589(11) 0.0129(2) Uani 1 1 d . . . . .
C13 C 0.14942(17) 0.11356(12) 0.49081(12) 0.0169(3) Uani 1 1 d . . . . .
H13 H 0.187758 0.050536 0.521556 0.020 Uiso 1 1 calc R . . . .
C14 C 0.08748(18) 0.10811(13) 0.40227(12) 0.0200(3) Uani 1 1 d . . . . .
H14 H 0.084537 0.041900 0.372886 0.024 Uiso 1 1 calc R . . . .
C15 C 0.02977(17) 0.19923(13) 0.35650(12) 0.0198(3) Uani 1 1 d . . . . .
H15 H -0.012930 0.195719 0.296023 0.024 Uiso 1 1 calc R . . . .
C16 C 0.03523(16) 0.29505(13) 0.39998(12) 0.0186(3) Uani 1 1 d . . . . .
H16 H -0.004167 0.357667 0.369242 0.022 Uiso 1 1 calc R . . . .
C17 C 0.09822(15) 0.30050(12) 0.48878(11) 0.0155(3) Uani 1 1 d . . . . .
H17 H 0.101298 0.366997 0.517571 0.019 Uiso 1 1 calc R . . . .
C18 C 0.15915(15) 0.12239(11) 0.71114(11) 0.0141(3) Uani 1 1 d . . . . .
C19 C 0.01940(16) 0.14049(13) 0.76318(12) 0.0178(3) Uani 1 1 d . . . . .
H19 H -0.030877 0.206180 0.751372 0.021 Uiso 1 1 calc R . . . .
C20 C -0.04714(18) 0.06363(14) 0.83206(13) 0.0232(3) Uani 1 1 d . . . . .
H20 H -0.141324 0.077734 0.867802 0.028 Uiso 1 1 calc R . . . .
C21 C 0.02418(19) -0.03359(14) 0.84847(13) 0.0240(3) Uani 1 1 d . . . . .
H21 H -0.020166 -0.085495 0.896521 0.029 Uiso 1 1 calc R . . . .
C22 C 0.16022(18) -0.05435(13) 0.79439(12) 0.0206(3) Uani 1 1 d . . . . .
H22 H 0.208113 -0.121507 0.803760 0.025 Uiso 1 1 calc R . . . .
C23 C 0.22744(16) 0.02298(12) 0.72609(11) 0.0162(3) Uani 1 1 d . . . . .
H23 H 0.320773 0.007794 0.689346 0.019 Uiso 1 1 calc R . . . .
C24 C 0.18966(17) 0.39019(14) 1.04355(12) 0.0207(3) Uani 1 1 d . . . . .
C25 C -0.01498(17) 0.34273(13) 0.91730(12) 0.0190(3) Uani 1 1 d . . . . .
C26 C 0.22554(16) 0.20242(13) 0.93309(11) 0.0181(3) Uani 1 1 d . . . . .
C27 C 0.41671(17) 0.36976(13) 0.87504(11) 0.0184(3) Uani 1 1 d . . . . .
C28 C 0.16697(16) 0.51785(13) 0.85750(12) 0.0183(3) Uani 1 1 d . . . . .
B B 0.30037(17) 0.44762(12) 0.59807(12) 0.0139(3) Uani 1 1 d . . . . .
HA H 0.224(2) 0.5202(16) 0.6000(16) 0.017 Uiso 1 1 d R . . . .
HB H 0.332(2) 0.4141(16) 0.5236(16) 0.017 Uiso 1 1 d R . . . .
O6 O 0.47038(15) 0.78766(10) 0.78408(9) 0.0259(2) Uani 1 1 d . . . . .
C29 C 0.4410(2) 0.75378(14) 0.89186(13) 0.0255(3) Uani 1 1 d . . . . .
H29A H 0.516923 0.702272 0.910108 0.031 Uiso 1 1 calc R . . . .
H29B H 0.348637 0.720322 0.908053 0.031 Uiso 1 1 calc R . . . .
C30 C 0.43612(19) 0.85406(13) 0.95209(13) 0.0228(3) Uani 1 1 d . . . . .
H30A H 0.478894 0.839666 1.016155 0.027 Uiso 1 1 calc R . . . .
H30B H 0.336911 0.883441 0.971492 0.027 Uiso 1 1 calc R . . . .
C31 C 0.52476(19) 0.93014(13) 0.87427(13) 0.0236(3) Uani 1 1 d . . . . .
H31A H 0.465997 0.994020 0.856813 0.028 Uiso 1 1 calc R . . . .
H31B H 0.607485 0.951801 0.902948 0.028 Uiso 1 1 calc R . . . .
C32 C 0.5731(2) 0.86494(15) 0.77892(14) 0.0286(4) Uani 1 1 d . . . . .
H32A H 0.576080 0.910248 0.713932 0.034 Uiso 1 1 calc R . . . .
H32B H 0.669127 0.830570 0.780714 0.034 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W P 2.5650(4) . ?
W C24 1.9943(16) . ?
W C25 2.0465(16) . ?
W C26 2.0377(17) . ?
W C27 2.0510(16) . ?
W C28 2.0509(17) . ?
P H 1.30(2) . ?
P C5 1.9179(14) . ?
P B 1.9904(16) . ?
O1 C24 1.149(2) . ?
O2 C25 1.132(2) . ?
O3 C26 1.147(2) . ?
O4 C27 1.137(2) . ?
O5 C28 1.142(2) . ?
N1 C1 1.3261(19) . ?
N1 C3 1.3853(18) . ?
N1 B 1.5586(19) . ?
N2 C1 1.3328(18) . ?
N2 C2 1.3757(19) . ?
N2 C4 1.4565(19) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.357(2) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.5379(19) . ?
C5 C12 1.5487(18) . ?
C5 C18 1.5387(19) . ?
C6 C7 1.397(2) . ?
C6 C11 1.4048(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.397(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.402(2) . ?
C12 C17 1.395(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.3970(19) . ?
C17 H17 0.9500 . ?
C18 C19 1.400(2) . ?
C18 C23 1.398(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(2) . ?
C23 H23 0.9500 . ?
B HA 1.13(2) . ?
B HB 1.07(2) . ?
O6 C29 1.428(2) . ?
O6 C32 1.425(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.532(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.542(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.524(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 W P 173.51(5) . . ?
C24 W C25 90.56(6) . . ?
C24 W C26 89.31(6) . . ?
C24 W C27 88.44(6) . . ?
C24 W C28 89.92(6) . . ?
C25 W P 87.84(4) . . ?
C25 W C27 177.15(6) . . ?
C25 W C28 90.27(6) . . ?
C26 W P 96.91(4) . . ?
C26 W C25 87.80(6) . . ?
C26 W C27 89.53(6) . . ?
C26 W C28 177.91(6) . . ?
C27 W P 93.45(4) . . ?
C28 W P 83.80(4) . . ?
C28 W C27 92.40(6) . . ?
W P H 104.6(9) . . ?
C5 P W 123.10(4) . . ?
C5 P H 98.9(9) . . ?
C5 P B 107.48(6) . . ?
B P W 118.20(5) . . ?
B P H 99.8(9) . . ?
C1 N1 C3 107.09(12) . . ?
C1 N1 B 124.91(12) . . ?
C3 N1 B 128.00(12) . . ?
C1 N2 C2 108.47(12) . . ?
C1 N2 C4 125.11(13) . . ?
C2 N2 C4 126.42(13) . . ?
N1 C1 N2 109.88(13) . . ?
N1 C1 H1 125.1 . . ?
N2 C1 H1 125.1 . . ?
N2 C2 H2 126.8 . . ?
C3 C2 N2 106.40(12) . . ?
C3 C2 H2 126.8 . . ?
N1 C3 H3 125.9 . . ?
C2 C3 N1 108.15(13) . . ?
C2 C3 H3 125.9 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 P 104.42(9) . . ?
C6 C5 C12 111.54(11) . . ?
C6 C5 C18 112.47(11) . . ?
C12 C5 P 112.25(9) . . ?
C18 C5 P 109.58(9) . . ?
C18 C5 C12 106.68(11) . . ?
C7 C6 C5 122.41(12) . . ?
C7 C6 C11 117.67(13) . . ?
C11 C6 C5 119.86(12) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.99(14) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.69(14) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.01(14) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.33(14) . . ?
C11 C10 H10 119.8 . . ?
C6 C11 H11 119.3 . . ?
C10 C11 C6 121.30(14) . . ?
C10 C11 H11 119.3 . . ?
C13 C12 C5 117.91(12) . . ?
C17 C12 C5 124.65(13) . . ?
C17 C12 C13 117.44(13) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.51(14) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.19(14) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.24(14) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.52(14) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 121.11(14) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C5 119.55(13) . . ?
C23 C18 C5 122.31(13) . . ?
C23 C18 C19 118.00(14) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.05(15) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.06(15) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.60(15) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.33(15) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 H23 119.6 . . ?
C22 C23 C18 120.85(15) . . ?
C22 C23 H23 119.6 . . ?
O1 C24 W 179.56(15) . . ?
O2 C25 W 178.79(15) . . ?
O3 C26 W 176.80(13) . . ?
O4 C27 W 175.47(13) . . ?
O5 C28 W 178.36(14) . . ?
P B HA 105.4(11) . . ?
P B HB 109.5(11) . . ?
N1 B P 111.31(9) . . ?
N1 B HA 107.0(10) . . ?
N1 B HB 107.8(11) . . ?
HA B HB 115.9(15) . . ?
C32 O6 C29 104.68(13) . . ?
O6 C29 H29A 110.6 . . ?
O6 C29 H29B 110.6 . . ?
O6 C29 C30 105.52(13) . . ?
H29A C29 H29B 108.8 . . ?
C30 C29 H29A 110.6 . . ?
C30 C29 H29B 110.6 . . ?
C29 C30 H30A 111.0 . . ?
C29 C30 H30B 111.0 . . ?
C29 C30 C31 103.61(13) . . ?
H30A C30 H30B 109.0 . . ?
C31 C30 H30A 111.0 . . ?
C31 C30 H30B 111.0 . . ?
C30 C31 H31A 111.1 . . ?
C30 C31 H31B 111.1 . . ?
H31A C31 H31B 109.0 . . ?
C32 C31 C30 103.54(13) . . ?
C32 C31 H31A 111.1 . . ?
C32 C31 H31B 111.1 . . ?
O6 C32 C31 105.69(14) . . ?
O6 C32 H32A 110.6 . . ?
O6 C32 H32B 110.6 . . ?
C31 C32 H32A 110.6 . . ?
C31 C32 H32B 110.6 . . ?
H32A C32 H32B 108.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#END------------------------------------------------------------------------
