# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_scw2566m
_database_code_depnum_ccdc_archive 'CCDC 2266104'
loop_
_audit_author_name
_audit_author_address
'Cheuk-Wai So'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2023-05-29 deposited with the CCDC.	2025-01-26 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H41 Cl2 N2 P Si'
_chemical_formula_iupac          ?
_chemical_formula_weight         523.58

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.9802(3)
_cell_length_b                   15.5193(7)
_cell_length_c                   21.2731(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.9553(12)
_cell_angle_gamma                90
_cell_volume                     2910.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9839
_cell_measurement_theta_min      2.3507
_cell_measurement_theta_max      31.7768
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.280
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120

_exptl_absorpt_coefficient_mu    0.337
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.91

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Photon II CPAD detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            50504
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         32.05
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31

_refine_special_details          
;
;

_reflns_number_total             10158
_reflns_number_gt                6990
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1149
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_number_reflns         10158
_refine_ls_number_parameters     312
_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)+(0.0445P)²+1.1138P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_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         0.424
_refine_diff_density_min         -0.462
_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'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'

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 0.56617(16) 0.32379(10) 0.39000(6) 0.0187(3) Uani d . . . 1 . .
C C2 0.46066(17) 0.27223(11) 0.41352(7) 0.0226(3) Uani d . . . 1 . .
C C3 0.44814(19) 0.28357(12) 0.47737(8) 0.0307(4) Uani d . . . 1 . .
H H3 0.378660 0.249004 0.494795 0.037000 Uiso calc U . R 1 . .
C C4 0.5344(2) 0.34387(13) 0.51573(8) 0.0343(4) Uani d . . . 1 . .
H H4 0.523940 0.350389 0.559078 0.041000 Uiso calc U . R 1 . .
C C5 0.6361(2) 0.39487(12) 0.49129(7) 0.0303(4) Uani d . . . 1 . .
H H5 0.693414 0.437095 0.517839 0.036000 Uiso calc U . R 1 . .
C C6 0.65582(17) 0.38514(10) 0.42802(7) 0.0224(3) Uani d . . . 1 . .
C C7 0.77713(18) 0.43771(11) 0.40446(7) 0.0264(3) Uani d . . . 1 . .
H H7 0.762631 0.430139 0.357002 0.032000 Uiso calc U . R 1 . .
C C8 0.7657(2) 0.53406(12) 0.41811(9) 0.0394(4) Uani d . . . 1 . .
H H8A 0.665513 0.555333 0.397484 0.059000 Uiso calc U . R 1 . .
H H8B 0.844344 0.565238 0.401158 0.059000 Uiso calc U . R 1 . .
H H8C 0.779776 0.543299 0.464440 0.059000 Uiso calc U . R 1 . .
C C9 0.9341(2) 0.40249(14) 0.43403(10) 0.0386(4) Uani d . . . 1 . .
H H9A 0.950850 0.408642 0.480691 0.058000 Uiso calc U . R 1 . .
H H9B 1.011992 0.434825 0.417388 0.058000 Uiso calc U . R 1 . .
H H9C 0.939955 0.341455 0.422927 0.058000 Uiso calc U . R 1 . .
C C10 0.36181(19) 0.20560(12) 0.37343(8) 0.0283(4) Uani d . . . 1 . .
H H10 0.375078 0.212439 0.328073 0.034000 Uiso calc U . R 1 . .
C C11 0.1935(2) 0.21828(15) 0.37496(10) 0.0404(5) Uani d . . . 1 . .
H H11A 0.176728 0.209754 0.418732 0.061000 Uiso calc U . R 1 . .
H H11B 0.133136 0.176397 0.346382 0.061000 Uiso calc U . R 1 . .
H H11C 0.162790 0.276795 0.360747 0.061000 Uiso calc U . R 1 . .
C C12 0.4088(2) 0.11370(13) 0.39461(11) 0.0432(5) Uani d . . . 1 . .
H H12A 0.515693 0.104869 0.392290 0.065000 Uiso calc U . R 1 . .
H H12B 0.345951 0.072465 0.366363 0.065000 Uiso calc U . R 1 . .
H H12C 0.394902 0.104923 0.438752 0.065000 Uiso calc U . R 1 . .
C C13 0.54666(15) 0.36936(9) 0.27616(6) 0.0165(3) Uani d . . . 1 . .
C C14 0.45452(16) 0.44664(10) 0.28270(7) 0.0191(3) Uani d . . . 1 . .
C C15 0.31529(18) 0.43677(12) 0.30168(8) 0.0286(4) Uani d . . . 1 . .
H H15 0.279445 0.380866 0.309318 0.034000 Uiso calc U . R 1 . .
C C16 0.2291(2) 0.50894(14) 0.30940(10) 0.0405(5) Uani d . . . 1 . .
H H16 0.133085 0.502380 0.321362 0.049000 Uiso calc U . R 1 . .
C C17 0.2830(2) 0.59017(13) 0.29970(10) 0.0412(5) Uani d . . . 1 . .
H H17 0.224376 0.639461 0.305554 0.049000 Uiso calc U . R 1 . .
C C18 0.4218(2) 0.60017(12) 0.28150(9) 0.0346(4) Uani d . . . 1 . .
H H18 0.458751 0.656308 0.275426 0.042000 Uiso calc U . R 1 . .
C C19 0.50712(18) 0.52860(11) 0.27208(7) 0.0250(3) Uani d . . . 1 . .
H H19 0.601178 0.535506 0.258432 0.030000 Uiso calc U . R 1 . .
C C20 0.42594(19) 0.34234(11) 0.10072(7) 0.0273(3) Uani d . . . 1 . .
C C21 0.2976(2) 0.33158(14) 0.13825(9) 0.0378(4) Uani d . . . 1 . .
H H21A 0.207465 0.308688 0.109845 0.057000 Uiso calc U . R 1 . .
H H21B 0.273534 0.387632 0.155053 0.057000 Uiso calc U . R 1 . .
H H21C 0.329578 0.291538 0.173876 0.057000 Uiso calc U . R 1 . .
C C22 0.3688(2) 0.40553(15) 0.04524(9) 0.0437(5) Uani d . . . 1 . .
H H22A 0.277131 0.382167 0.018212 0.066000 Uiso calc U . R 1 . .
H H22B 0.447634 0.413239 0.019562 0.066000 Uiso calc U . R 1 . .
H H22C 0.345542 0.461253 0.062773 0.066000 Uiso calc U . R 1 . .
C C23 0.4605(2) 0.25578(13) 0.07307(10) 0.0417(5) Uani d . . . 1 . .
H H23A 0.499646 0.215949 0.108068 0.063000 Uiso calc U . R 1 . .
H H23B 0.536612 0.263580 0.046095 0.063000 Uiso calc U . R 1 . .
H H23C 0.367478 0.232065 0.047260 0.063000 Uiso calc U . R 1 . .
C C24 0.77031(18) 0.38117(10) 0.13360(7) 0.0232(3) Uani d . . . 1 . .
C C25 0.88307(19) 0.43150(12) 0.18397(8) 0.0307(4) Uani d . . . 1 . .
H H25A 0.984399 0.428785 0.173267 0.046000 Uiso calc U . R 1 . .
H H25B 0.885883 0.405975 0.226317 0.046000 Uiso calc U . R 1 . .
H H25C 0.850688 0.491766 0.184386 0.046000 Uiso calc U . R 1 . .
C C26 0.82471(19) 0.28803(11) 0.13218(8) 0.0278(3) Uani d . . . 1 . .
H H26A 0.760005 0.257072 0.097105 0.042000 Uiso calc U . R 1 . .
H H26B 0.819219 0.259941 0.172937 0.042000 Uiso calc U . R 1 . .
H H26C 0.929779 0.287335 0.125591 0.042000 Uiso calc U . R 1 . .
C C27 0.7683(2) 0.42373(12) 0.06821(8) 0.0340(4) Uani d . . . 1 . .
H H27A 0.871484 0.424827 0.059329 0.051000 Uiso calc U . R 1 . .
H H27B 0.730047 0.482791 0.068840 0.051000 Uiso calc U . R 1 . .
H H27C 0.702255 0.390702 0.034780 0.051000 Uiso calc U . R 1 . .
Cl Cl1 0.79471(5) 0.16916(3) 0.37158(2) 0.02938(10) Uani d . . . 1 . .
Cl Cl2 0.61511(5) 0.14833(3) 0.22996(2) 0.03165(10) Uani d . . . 1 . .
N N1 0.58569(13) 0.31115(8) 0.32489(5) 0.0172(2) Uani d . . . 1 . .
N N2 0.60541(13) 0.34331(8) 0.22751(5) 0.0169(2) Uani d . . . 1 . .
P P1 0.58097(4) 0.40197(3) 0.15573(2) 0.01900(9) Uani d . . . 1 . .
Si Si1 0.70954(4) 0.24584(3) 0.29023(2) 0.01905(9) Uani d . . . 1 . .
H H1 0.8507(19) 0.2793(12) 0.2819(8) 0.024(4) Uiso 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 C6 . 1.400(2) ?
C1 C2 . 1.403(2) ?
C1 N1 . 1.4423(17) ?
C2 C3 . 1.395(2) ?
C2 C10 . 1.516(2) ?
C3 C4 . 1.379(3) ?
C4 C5 . 1.382(3) ?
C5 C6 . 1.399(2) ?
C6 C7 . 1.520(2) ?
C7 C9 . 1.531(2) ?
C7 C8 . 1.530(3) ?
C10 C11 . 1.531(2) ?
C10 C12 . 1.531(3) ?
C13 N2 . 1.3117(17) ?
C13 N1 . 1.3694(18) ?
C13 C14 . 1.479(2) ?
C13 Si1 . 2.3952(15) ?
C14 C19 . 1.390(2) ?
C14 C15 . 1.393(2) ?
C15 C16 . 1.389(2) ?
C16 C17 . 1.380(3) ?
C17 C18 . 1.382(3) ?
C18 C19 . 1.386(2) ?
C20 C23 . 1.522(3) ?
C20 C21 . 1.531(2) ?
C20 C22 . 1.545(2) ?
C20 P1 . 1.8828(17) ?
C24 C26 . 1.528(2) ?
C24 C27 . 1.537(2) ?
C24 C25 . 1.540(2) ?
C24 P1 . 1.8765(16) ?
Cl1 Si1 . 2.1197(6) ?
Cl2 Si1 . 2.0590(6) ?
N1 Si1 . 1.7663(12) ?
N2 P1 . 1.7553(12) ?
N2 Si1 . 2.1139(13) ?

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
C6 C1 C2 . . 122.33(13) ?
C6 C1 N1 . . 119.05(13) ?
C2 C1 N1 . . 118.59(13) ?
C3 C2 C1 . . 117.39(15) ?
C3 C2 C10 . . 119.14(14) ?
C1 C2 C10 . . 123.47(13) ?
C4 C3 C2 . . 121.43(16) ?
C3 C4 C5 . . 120.20(15) ?
C4 C5 C6 . . 120.89(16) ?
C5 C6 C1 . . 117.72(15) ?
C5 C6 C7 . . 119.27(14) ?
C1 C6 C7 . . 122.94(13) ?
C6 C7 C9 . . 109.54(14) ?
C6 C7 C8 . . 112.55(15) ?
C9 C7 C8 . . 111.15(15) ?
C2 C10 C11 . . 112.05(15) ?
C2 C10 C12 . . 111.76(15) ?
C11 C10 C12 . . 109.37(15) ?
N2 C13 N1 . . 108.10(12) ?
N2 C13 C14 . . 129.82(13) ?
N1 C13 C14 . . 122.08(12) ?
N2 C13 Si1 . . 61.60(8) ?
N1 C13 Si1 . . 46.78(7) ?
C14 C13 Si1 . . 167.63(10) ?
C19 C14 C15 . . 119.93(14) ?
C19 C14 C13 . . 120.89(13) ?
C15 C14 C13 . . 119.15(14) ?
C16 C15 C14 . . 119.76(17) ?
C17 C16 C15 . . 120.02(17) ?
C16 C17 C18 . . 120.31(17) ?
C17 C18 C19 . . 120.24(18) ?
C18 C19 C14 . . 119.71(16) ?
C23 C20 C21 . . 109.52(16) ?
C23 C20 C22 . . 109.12(15) ?
C21 C20 C22 . . 107.10(15) ?
C23 C20 P1 . . 119.54(12) ?
C21 C20 P1 . . 105.69(11) ?
C22 C20 P1 . . 105.17(13) ?
C26 C24 C27 . . 109.72(13) ?
C26 C24 C25 . . 108.86(14) ?
C27 C24 C25 . . 107.75(14) ?
C26 C24 P1 . . 118.42(11) ?
C27 C24 P1 . . 107.34(12) ?
C25 C24 P1 . . 104.21(10) ?
C13 N1 C1 . . 125.24(12) ?
C13 N1 Si1 . . 98.82(9) ?
C1 N1 Si1 . . 132.85(10) ?
C13 N2 P1 . . 121.61(10) ?
C13 N2 Si1 . . 85.32(9) ?
P1 N2 Si1 . . 152.54(7) ?
N2 P1 C24 . . 99.19(6) ?
N2 P1 C20 . . 103.96(7) ?
C24 P1 C20 . . 110.96(7) ?
N1 Si1 Cl2 . . 117.66(5) ?
N1 Si1 N2 . . 67.34(5) ?
Cl2 Si1 N2 . . 93.01(4) ?
N1 Si1 Cl1 . . 98.02(4) ?
Cl2 Si1 Cl1 . . 97.92(3) ?
N2 Si1 Cl1 . . 164.74(4) ?
N1 Si1 C13 . . 34.40(5) ?
Cl2 Si1 C13 . . 109.93(4) ?
N2 Si1 C13 . . 33.08(4) ?
Cl1 Si1 C13 . . 131.94(4) ?

####################################################################### 
# 
# 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_scw2763m
_database_code_depnum_ccdc_archive 'CCDC 2266107'
loop_
_audit_author_name
_audit_author_address
'Cheuk-Wai So'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2023-05-29 deposited with the CCDC.	2025-01-26 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H80 B2 N4 P2 Si2'
_chemical_formula_iupac          ?
_chemical_formula_weight         924.96

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.9510(4)
_cell_length_b                   24.2287(10)
_cell_length_c                   11.9140(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.1872(13)
_cell_angle_gamma                90
_cell_volume                     2620.29(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6617
_cell_measurement_theta_min      2.3960
_cell_measurement_theta_max      27.3629
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000

_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  1.00

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            35324
_diffrn_reflns_av_R_equivalents  0.1523
_diffrn_reflns_av_unetI/netI     0.0982
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15

_refine_special_details          
;
;

_reflns_number_total             6013
_reflns_number_gt                3726
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1368
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_number_reflns         6013
_refine_ls_number_parameters     276
_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)+(0.0158P)²+4.9744P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.384
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0057(6)

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'

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
B B1 0.5948(4) 0.44150(13) 0.5458(3) 0.0169(7) Uani d . . . 1 . .
C C1 0.46305(18) 0.37547(8) 0.36092(13) 0.0153(6) Uani d . . G 1 . .
C C2 0.3311(2) 0.35429(8) 0.35626(14) 0.0185(7) Uani d . . G 1 . .
C C3 0.21950(16) 0.33982(8) 0.24377(17) 0.0224(7) Uani d . . G 1 . .
H H3 0.129278 0.325341 0.240584 0.027000 Uiso calc U . R 1 . .
C C4 0.23994(18) 0.34653(8) 0.13596(13) 0.0242(7) Uani d . . G 1 . .
H H4 0.163700 0.336643 0.059078 0.029000 Uiso calc U . R 1 . .
C C5 0.3719(2) 0.36771(8) 0.14062(13) 0.0224(7) Uani d . . G 1 . .
H H5 0.385920 0.372303 0.066932 0.027000 Uiso calc U . R 1 . .
C C6 0.48350(17) 0.38218(8) 0.25310(17) 0.0199(7) Uani d . . G 1 . .
C C7 0.6294(4) 0.40241(12) 0.2514(3) 0.0213(7) Uani d . . . 1 . .
H H7 0.699523 0.410152 0.338182 0.026000 Uiso calc U . R 1 . .
C C8 0.6998(4) 0.35849(13) 0.1992(3) 0.0269(8) Uani d . . . 1 . .
H H8A 0.712215 0.324087 0.245650 0.040000 Uiso calc U . R 1 . .
H H8B 0.796133 0.371549 0.206259 0.040000 Uiso calc U . R 1 . .
H H8C 0.635805 0.351861 0.112434 0.040000 Uiso calc U . R 1 . .
C C9 0.6103(4) 0.45575(13) 0.1771(3) 0.0285(8) Uani d . . . 1 . .
H H9A 0.537592 0.449790 0.092669 0.043000 Uiso calc U . R 1 . .
H H9B 0.704845 0.466247 0.176056 0.043000 Uiso calc U . R 1 . .
H H9C 0.576155 0.485299 0.215251 0.043000 Uiso calc U . R 1 . .
C C10 0.3067(3) 0.34393(12) 0.4746(3) 0.0209(7) Uani d . . . 1 . .
H H10 0.382815 0.365880 0.541830 0.025000 Uiso calc U . R 1 . .
C C11 0.3311(4) 0.28332(13) 0.5136(3) 0.0322(8) Uani d . . . 1 . .
H H11A 0.262718 0.260186 0.447347 0.048000 Uiso calc U . R 1 . .
H H11B 0.313682 0.278115 0.588099 0.048000 Uiso calc U . R 1 . .
H H11C 0.432676 0.272819 0.530295 0.048000 Uiso calc U . R 1 . .
C C12 0.1570(4) 0.36296(14) 0.4657(3) 0.0311(8) Uani d . . . 1 . .
H H12A 0.143189 0.402055 0.442672 0.047000 Uiso calc U . R 1 . .
H H12B 0.151849 0.357981 0.545464 0.047000 Uiso calc U . R 1 . .
H H12C 0.079403 0.341098 0.403125 0.047000 Uiso calc U . R 1 . .
C C13 0.6931(3) 0.34888(12) 0.5327(3) 0.0176(6) Uani d . . . 1 . .
C C14 0.7123(2) 0.29720(6) 0.46832(17) 0.0167(6) Uani d . . G 1 . .
C C15 0.59748(15) 0.26563(7) 0.38616(18) 0.0185(7) Uani d . . G 1 . .
H H15 0.498418 0.274639 0.370329 0.022000 Uiso calc U . R 1 . .
C C16 0.62760(18) 0.22089(7) 0.32714(16) 0.0205(7) Uani d . . G 1 . .
H H16 0.549138 0.199318 0.270984 0.025000 Uiso calc U . R 1 . .
C C17 0.7725(2) 0.20772(7) 0.35030(18) 0.0231(7) Uani d . . G 1 . .
H H17 0.793132 0.177139 0.309965 0.028000 Uiso calc U . R 1 . .
C C18 0.88735(16) 0.23929(8) 0.43247(19) 0.0234(7) Uani d . . G 1 . .
H H18 0.986409 0.230281 0.448292 0.028000 Uiso calc U . R 1 . .
C C19 0.85722(17) 0.28403(7) 0.49148(17) 0.0193(7) Uani d . . G 1 . .
H H19 0.935692 0.305603 0.547639 0.023000 Uiso calc U . R 1 . .
C C20 0.9382(3) 0.46107(12) 0.7327(3) 0.0205(7) Uani d . . . 1 . .
C C21 0.9678(4) 0.46013(14) 0.6160(3) 0.0270(8) Uani d . . . 1 . .
H H21A 1.057711 0.481037 0.630472 0.041000 Uiso calc U . R 1 . .
H H21B 0.884449 0.476882 0.547841 0.041000 Uiso calc U . R 1 . .
H H21C 0.980144 0.421877 0.595231 0.041000 Uiso calc U . R 1 . .
C C22 1.0715(4) 0.43604(13) 0.8386(3) 0.0284(8) Uani d . . . 1 . .
H H22A 1.078220 0.396631 0.823060 0.043000 Uiso calc U . R 1 . .
H H22B 1.060181 0.440740 0.915920 0.043000 Uiso calc U . R 1 . .
H H22C 1.161492 0.454744 0.844413 0.043000 Uiso calc U . R 1 . .
C C23 0.9149(4) 0.52090(12) 0.7632(3) 0.0280(8) Uani d . . . 1 . .
H H23A 0.997426 0.543689 0.765629 0.042000 Uiso calc U . R 1 . .
H H23B 0.909646 0.522130 0.843515 0.042000 Uiso calc U . R 1 . .
H H23C 0.822809 0.535074 0.699901 0.042000 Uiso calc U . R 1 . .
C C24 0.7328(3) 0.40366(13) 0.8345(3) 0.0213(7) Uani d . . . 1 . .
C C25 0.8469(4) 0.36276(15) 0.9185(3) 0.0353(9) Uani d . . . 1 . .
H H25A 0.943981 0.380467 0.953681 0.053000 Uiso calc U . R 1 . .
H H25B 0.850738 0.330360 0.870662 0.053000 Uiso calc U . R 1 . .
H H25C 0.819222 0.351263 0.985014 0.053000 Uiso calc U . R 1 . .
C C26 0.7313(4) 0.45612(15) 0.9045(3) 0.0355(9) Uani d . . . 1 . .
H H26A 0.692999 0.447771 0.966363 0.053000 Uiso calc U . R 1 . .
H H26B 0.668236 0.483743 0.846824 0.053000 Uiso calc U . R 1 . .
H H26C 0.831777 0.470603 0.945249 0.053000 Uiso calc U . R 1 . .
C C27 0.5819(4) 0.37539(14) 0.7898(3) 0.0277(8) Uani d . . . 1 . .
H H27A 0.564210 0.362993 0.860839 0.042000 Uiso calc U . R 1 . .
H H27B 0.580160 0.343521 0.738519 0.042000 Uiso calc U . R 1 . .
H H27C 0.504911 0.401579 0.741328 0.042000 Uiso calc U . R 1 . .
N N1 0.5810(3) 0.38566(9) 0.4784(2) 0.0162(5) Uani d . . . 1 . .
N N2 0.7971(3) 0.35869(10) 0.6435(2) 0.0180(6) Uani d . . . 1 . .
P P1 0.76698(9) 0.41969(3) 0.69506(7) 0.01667(19) Uani d . . . 1 . .
Si Si1 0.42280(10) 0.48615(4) 0.54803(9) 0.0225(2) 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
B1 N1 . 1.550(4) ?
B1 P1 . 1.970(3) ?
B1 Si1 . 2.034(4) ?
B1 Si1 3_666 2.048(3) ?
C1 C2 . 1.390000 ?
C1 C6 . 1.390000 ?
C1 N1 . 1.432(3) ?
C2 C3 . 1.390000 ?
C2 C10 . 1.546(4) ?
C3 C4 . 1.390000 ?
C4 C5 . 1.390000 ?
C5 C6 . 1.390000 ?
C6 C7 . 1.541(4) ?
C7 C9 . 1.533(4) ?
C7 C8 . 1.538(4) ?
C10 C12 . 1.521(5) ?
C10 C11 . 1.529(4) ?
C13 N2 . 1.324(4) ?
C13 N1 . 1.366(4) ?
C13 C14 . 1.520(3) ?
C14 C15 . 1.390000 ?
C14 C19 . 1.390000 ?
C15 C16 . 1.390000 ?
C16 C17 . 1.390000 ?
C17 C18 . 1.390000 ?
C18 C19 . 1.390000 ?
C20 C22 . 1.532(4) ?
C20 C23 . 1.535(4) ?
C20 C21 . 1.535(5) ?
C20 P1 . 1.866(3) ?
C24 C26 . 1.523(4) ?
C24 C25 . 1.530(4) ?
C24 C27 . 1.534(4) ?
C24 P1 . 1.868(3) ?
N2 P1 . 1.674(3) ?
Si1 Si1 3_666 2.3583(19) ?

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 B1 P1 . . 95.34(18) ?
N1 B1 Si1 . . 125.1(2) ?
P1 B1 Si1 . . 123.79(18) ?
N1 B1 Si1 . 3_666 119.7(2) ?
P1 B1 Si1 . 3_666 124.78(17) ?
Si1 B1 Si1 . 3_666 70.59(12) ?
C2 C1 C6 . . 120.000000 ?
C2 C1 N1 . . 119.04(16) ?
C6 C1 N1 . . 120.75(16) ?
C1 C2 C3 . . 120.000000 ?
C1 C2 C10 . . 121.46(16) ?
C3 C2 C10 . . 118.49(16) ?
C4 C3 C2 . . 120.000000 ?
C3 C4 C5 . . 120.000000 ?
C6 C5 C4 . . 120.000000 ?
C5 C6 C1 . . 120.000000 ?
C5 C6 C7 . . 116.88(16) ?
C1 C6 C7 . . 123.04(16) ?
C9 C7 C8 . . 108.6(3) ?
C9 C7 C6 . . 112.4(2) ?
C8 C7 C6 . . 111.9(2) ?
C12 C10 C11 . . 110.0(3) ?
C12 C10 C2 . . 113.7(3) ?
C11 C10 C2 . . 111.6(2) ?
N2 C13 N1 . . 120.5(3) ?
N2 C13 C14 . . 116.3(2) ?
N1 C13 C14 . . 123.1(2) ?
C15 C14 C19 . . 120.000000 ?
C15 C14 C13 . . 124.86(16) ?
C19 C14 C13 . . 115.05(16) ?
C16 C15 C14 . . 120.000000 ?
C15 C16 C17 . . 120.000000 ?
C18 C17 C16 . . 120.000000 ?
C19 C18 C17 . . 120.000000 ?
C18 C19 C14 . . 120.000000 ?
C22 C20 C23 . . 110.1(3) ?
C22 C20 C21 . . 108.5(3) ?
C23 C20 C21 . . 109.4(3) ?
C22 C20 P1 . . 112.5(2) ?
C23 C20 P1 . . 110.7(2) ?
C21 C20 P1 . . 105.6(2) ?
C26 C24 C25 . . 110.7(3) ?
C26 C24 C27 . . 109.6(3) ?
C25 C24 C27 . . 107.3(3) ?
C26 C24 P1 . . 111.0(2) ?
C25 C24 P1 . . 111.1(2) ?
C27 C24 P1 . . 107.0(2) ?
C13 N1 C1 . . 122.2(2) ?
C13 N1 B1 . . 116.3(2) ?
C1 N1 B1 . . 121.3(2) ?
C13 N2 P1 . . 109.9(2) ?
N2 P1 C20 . . 106.24(14) ?
N2 P1 C24 . . 105.53(14) ?
C20 P1 C24 . . 112.25(14) ?
N2 P1 B1 . . 97.23(13) ?
C20 P1 B1 . . 116.35(14) ?
C24 P1 B1 . . 116.78(15) ?
B1 Si1 B1 . 3_666 109.41(12) ?
B1 Si1 Si1 . 3_666 54.98(10) ?
B1 Si1 Si1 3_666 3_666 54.43(11) ?

####################################################################### 
# 
# 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_scw2600m
_database_code_depnum_ccdc_archive 'CCDC 2266105'
loop_
_audit_author_name
_audit_author_address
'Cheuk-Wai So'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2023-05-29 deposited with the CCDC.	2025-01-26 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H40 Cl N2 P Si'
_chemical_formula_iupac          ?
_chemical_formula_weight         487.12
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   15.8487(6)
_cell_length_b                   10.8456(4)
_cell_length_c                   16.0281(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2755.05(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      2.2673
_cell_measurement_theta_max      31.8154
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048

_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Photon II CPAD detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            34130
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_unetI/netI     0.1217
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         33.74
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       25

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             10799
_reflns_number_gt                6636
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_max     0.964
_reflns_Friedel_fraction_full    0.995

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1451
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_number_reflns         10799
_refine_ls_number_parameters     300
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0592P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.501
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.25(9)

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'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'

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 0.1767(2) 0.4744(3) 0.5208(2) 0.0174(6) Uani d . . . 1 . .
C C2 0.1582(2) 0.5115(3) 0.6032(2) 0.0205(7) Uani d . . . 1 . .
C C3 0.0777(2) 0.4859(3) 0.6346(3) 0.0273(8) Uani d . . . 1 . .
H H3 0.063618 0.511139 0.689617 0.033000 Uiso calc U . R 1 . .
C C4 0.0184(2) 0.4247(4) 0.5872(3) 0.0311(9) Uani d . . . 1 . .
H H4 -0.035634 0.406993 0.609879 0.037000 Uiso calc U . R 1 . .
C C5 0.0376(2) 0.3895(3) 0.5071(3) 0.0281(8) Uani d . . . 1 . .
H H5 -0.003599 0.346673 0.475283 0.034000 Uiso calc U . R 1 . .
C C6 0.1162(2) 0.4150(3) 0.4712(3) 0.0214(7) Uani d . . . 1 . .
C C7 0.1302(2) 0.3750(3) 0.3817(3) 0.0246(8) Uani d . . . 1 . .
H H7 0.189220 0.396625 0.365213 0.030000 Uiso calc U . R 1 . .
C C8 0.1178(3) 0.2352(3) 0.3711(3) 0.0364(10) Uani d . . . 1 . .
H H8A 0.154722 0.191226 0.410089 0.055000 Uiso calc U . R 1 . .
H H8B 0.131916 0.211506 0.313796 0.055000 Uiso calc U . R 1 . .
H H8C 0.058866 0.213912 0.382709 0.055000 Uiso calc U . R 1 . .
C C9 0.0684(3) 0.4406(4) 0.3219(3) 0.0342(9) Uani d . . . 1 . .
H H9A 0.010503 0.415929 0.335238 0.051000 Uiso calc U . R 1 . .
H H9B 0.081528 0.417419 0.264274 0.051000 Uiso calc U . R 1 . .
H H9C 0.074104 0.530083 0.328332 0.051000 Uiso calc U . R 1 . .
C C10 0.2208(2) 0.5754(3) 0.6606(2) 0.0219(7) Uani d . . . 1 . .
H H10 0.276649 0.578672 0.631571 0.026000 Uiso calc U . R 1 . .
C C11 0.2324(3) 0.5051(4) 0.7429(2) 0.0318(9) Uani d . . . 1 . .
H H11A 0.178166 0.499937 0.772062 0.048000 Uiso calc U . R 1 . .
H H11B 0.273282 0.548672 0.778058 0.048000 Uiso calc U . R 1 . .
H H11C 0.253160 0.421751 0.731182 0.048000 Uiso calc U . R 1 . .
C C12 0.1931(3) 0.7083(4) 0.6796(3) 0.0376(10) Uani d . . . 1 . .
H H12A 0.186485 0.753833 0.627191 0.056000 Uiso calc U . R 1 . .
H H12B 0.235864 0.748719 0.714215 0.056000 Uiso calc U . R 1 . .
H H12C 0.139125 0.707006 0.709483 0.056000 Uiso calc U . R 1 . .
C C13 0.3200(2) 0.4164(3) 0.4734(2) 0.0165(6) Uani d . . . 1 . .
C C14 0.3061(2) 0.2850(3) 0.4984(2) 0.0190(7) Uani d . . . 1 . .
C C15 0.2795(3) 0.2531(4) 0.5784(3) 0.0295(9) Uani d . . . 1 . .
H H15 0.267001 0.315741 0.617904 0.035000 Uiso calc U . R 1 . .
C C16 0.2710(3) 0.1301(4) 0.6003(3) 0.0374(10) Uani d . . . 1 . .
H H16 0.253366 0.108750 0.655072 0.045000 Uiso calc U . R 1 . .
C C17 0.2882(2) 0.0386(3) 0.5432(3) 0.0313(9) Uani d . . . 1 . .
H H17 0.281771 -0.045547 0.558409 0.038000 Uiso calc U . R 1 . .
C C18 0.3144(2) 0.0688(3) 0.4645(3) 0.0299(8) Uani d . . . 1 . .
H H18 0.325859 0.005574 0.424992 0.036000 Uiso calc U . R 1 . .
C C19 0.3245(2) 0.1922(3) 0.4420(2) 0.0238(8) Uani d . . . 1 . .
H H19 0.344072 0.212713 0.387766 0.029000 Uiso calc U . R 1 . .
C C20 0.4439(2) 0.5986(3) 0.3057(2) 0.0219(7) Uani d . . . 1 . .
C C21 0.3909(3) 0.5029(4) 0.2580(3) 0.0293(8) Uani d . . . 1 . .
H H21A 0.398910 0.514189 0.197890 0.044000 Uiso calc U . R 1 . .
H H21B 0.331189 0.513720 0.271950 0.044000 Uiso calc U . R 1 . .
H H21C 0.408994 0.419712 0.273934 0.044000 Uiso calc U . R 1 . .
C C22 0.5373(2) 0.5705(4) 0.2920(3) 0.0282(8) Uani d . . . 1 . .
H H22A 0.550801 0.489854 0.316155 0.042000 Uiso calc U . R 1 . .
H H22B 0.571617 0.634183 0.318916 0.042000 Uiso calc U . R 1 . .
H H22C 0.549399 0.569229 0.231998 0.042000 Uiso calc U . R 1 . .
C C23 0.4253(3) 0.7283(4) 0.2714(3) 0.0305(9) Uani d . . . 1 . .
H H23A 0.459049 0.789186 0.301936 0.046000 Uiso calc U . R 1 . .
H H23B 0.365241 0.746993 0.278485 0.046000 Uiso calc U . R 1 . .
H H23C 0.439846 0.731487 0.212024 0.046000 Uiso calc U . R 1 . .
C C24 0.4892(2) 0.6437(3) 0.4929(2) 0.0243(8) Uani d . . . 1 . .
C C25 0.5679(2) 0.5608(4) 0.4951(3) 0.0325(9) Uani d . . . 1 . .
H H25A 0.601441 0.579917 0.544795 0.049000 Uiso calc U . R 1 . .
H H25B 0.601991 0.575474 0.444996 0.049000 Uiso calc U . R 1 . .
H H25C 0.550535 0.474116 0.496731 0.049000 Uiso calc U . R 1 . .
C C26 0.4474(3) 0.6401(4) 0.5787(2) 0.0319(9) Uani d . . . 1 . .
H H26A 0.427462 0.556316 0.590185 0.048000 Uiso calc U . R 1 . .
H H26B 0.399524 0.697244 0.579584 0.048000 Uiso calc U . R 1 . .
H H26C 0.488460 0.664508 0.621356 0.048000 Uiso calc U . R 1 . .
C C27 0.5130(3) 0.7774(3) 0.4717(3) 0.0316(9) Uani d . . . 1 . .
H H27A 0.461841 0.827895 0.469226 0.047000 Uiso calc U . R 1 . .
H H27B 0.541675 0.779612 0.417552 0.047000 Uiso calc U . R 1 . .
H H27C 0.550806 0.809883 0.514856 0.047000 Uiso calc U . R 1 . .
Cl Cl1 0.21373(6) 0.67684(9) 0.33949(7) 0.0338(2) Uani d . . . 1 . .
N N1 0.25957(17) 0.5044(2) 0.48680(18) 0.0161(5) Uani d . . . 1 . .
N N2 0.39331(17) 0.4398(2) 0.43910(17) 0.0179(6) Uani d . . . 1 . .
P P1 0.40869(5) 0.58950(7) 0.41664(6) 0.01705(17) Uani d . . . 1 . .
Si Si1 0.27678(6) 0.66962(8) 0.46006(7) 0.0228(2) 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 C6 . 1.403(5) ?
C1 C2 . 1.412(5) ?
C1 N1 . 1.458(4) ?
C2 C3 . 1.400(5) ?
C2 C10 . 1.520(5) ?
C3 C4 . 1.379(6) ?
C4 C5 . 1.373(6) ?
C5 C6 . 1.400(5) ?
C6 C7 . 1.515(6) ?
C7 C8 . 1.538(5) ?
C7 C9 . 1.543(6) ?
C10 C11 . 1.535(5) ?
C10 C12 . 1.537(5) ?
C13 N2 . 1.311(4) ?
C13 N1 . 1.369(4) ?
C13 C14 . 1.497(4) ?
C14 C19 . 1.383(5) ?
C14 C15 . 1.393(5) ?
C15 C16 . 1.386(5) ?
C16 C17 . 1.378(6) ?
C17 C18 . 1.368(6) ?
C18 C19 . 1.396(5) ?
C20 C22 . 1.528(5) ?
C20 C23 . 1.538(5) ?
C20 C21 . 1.538(5) ?
C20 P1 . 1.867(4) ?
C24 C26 . 1.526(5) ?
C24 C27 . 1.536(5) ?
C24 C25 . 1.538(5) ?
C24 P1 . 1.863(4) ?
Cl1 Si1 . 2.1770(14) ?
N1 Si1 . 1.862(3) ?
N2 P1 . 1.681(3) ?
P1 Si1 . 2.3685(13) ?

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
C6 C1 C2 . . 121.3(3) ?
C6 C1 N1 . . 120.4(3) ?
C2 C1 N1 . . 118.2(3) ?
C3 C2 C1 . . 118.0(3) ?
C3 C2 C10 . . 117.9(3) ?
C1 C2 C10 . . 124.1(3) ?
C4 C3 C2 . . 121.3(4) ?
C5 C4 C3 . . 119.9(4) ?
C4 C5 C6 . . 121.8(4) ?
C5 C6 C1 . . 117.8(4) ?
C5 C6 C7 . . 117.6(3) ?
C1 C6 C7 . . 124.6(3) ?
C6 C7 C8 . . 111.6(3) ?
C6 C7 C9 . . 111.3(3) ?
C8 C7 C9 . . 107.7(3) ?
C2 C10 C11 . . 111.8(3) ?
C2 C10 C12 . . 111.1(3) ?
C11 C10 C12 . . 109.3(3) ?
N2 C13 N1 . . 123.4(3) ?
N2 C13 C14 . . 115.3(3) ?
N1 C13 C14 . . 121.3(3) ?
C19 C14 C15 . . 119.0(3) ?
C19 C14 C13 . . 119.1(3) ?
C15 C14 C13 . . 121.8(3) ?
C16 C15 C14 . . 120.1(4) ?
C17 C16 C15 . . 120.4(4) ?
C18 C17 C16 . . 120.0(3) ?
C17 C18 C19 . . 120.1(4) ?
C14 C19 C18 . . 120.4(4) ?
C22 C20 C23 . . 108.5(3) ?
C22 C20 C21 . . 108.8(3) ?
C23 C20 C21 . . 109.6(3) ?
C22 C20 P1 . . 114.6(3) ?
C23 C20 P1 . . 109.3(3) ?
C21 C20 P1 . . 105.9(2) ?
C26 C24 C27 . . 109.3(3) ?
C26 C24 C25 . . 108.5(3) ?
C27 C24 C25 . . 111.0(3) ?
C26 C24 P1 . . 106.6(2) ?
C27 C24 P1 . . 108.7(3) ?
C25 C24 P1 . . 112.7(3) ?
C13 N1 C1 . . 122.1(3) ?
C13 N1 Si1 . . 122.2(2) ?
C1 N1 Si1 . . 115.64(19) ?
C13 N2 P1 . . 113.9(2) ?
N2 P1 C24 . . 105.29(15) ?
N2 P1 C20 . . 107.38(15) ?
C24 P1 C20 . . 113.82(17) ?
N2 P1 Si1 . . 99.41(10) ?
C24 P1 Si1 . . 107.23(13) ?
C20 P1 Si1 . . 121.62(12) ?
N1 Si1 Cl1 . . 99.89(10) ?
N1 Si1 P1 . . 81.03(9) ?
Cl1 Si1 P1 . . 99.06(5) ?

####################################################################### 
# 
# 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_scw2739m
_database_code_depnum_ccdc_archive 'CCDC 2266108'
loop_
_audit_author_name
_audit_author_address
'Cheuk-Wai So'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2023-05-29 deposited with the CCDC.	2025-01-26 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H88 B2 Cl2.03 I1.97 N4 P2 Si2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1339.13

_chemical_melting_point          ?

_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                   10.922(2)
_cell_length_b                   12.040(2)
_cell_length_c                   13.307(2)
_cell_angle_alpha                105.263(5)
_cell_angle_beta                 106.255(5)
_cell_angle_gamma                95.783(6)
_cell_volume                     1591.7(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3865
_cell_measurement_theta_min      3.2796
_cell_measurement_theta_max      24.7659
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             689

_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            21946
_diffrn_reflns_av_R_equivalents  0.1735
_diffrn_reflns_av_unetI/netI     0.1394
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_full        25.11
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15

_reflns_number_total             5646
_reflns_number_gt                3140
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1605
_refine_ls_R_factor_gt           0.0810
_refine_ls_wR_factor_gt          0.1677
_refine_ls_wR_factor_ref         0.2110
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      0.976
_refine_ls_number_reflns         5646
_refine_ls_number_parameters     365
_refine_ls_number_restraints     570
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0738P)²+7.5889P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.735
_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'
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'
Si Si 0.0817 0.0704 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1242)'
_computing_publication_material  'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'

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
B B1 0.5389(11) 0.3866(9) 0.4522(8) 0.029(2) Uani d . . . 1.000000 . .
Cl Cl1 0.816(2) 0.625(2) 0.6426(18) 0.044(5) Uani d U P . 0.493(5) A 1
I I1 0.8426(5) 0.6127(5) 0.6613(4) 0.0350(10) Uani d U P . 0.507(5) A 2
Cl Cl2 0.593(2) 0.2638(17) 0.5021(17) 0.032(3) Uani d U P . 0.522(5) B 1
I I2 0.6137(6) 0.2438(5) 0.5191(5) 0.0336(10) Uani d U P . 0.478(5) B 2
C C1 0.6898(8) 0.6481(7) 0.3588(7) 0.0265(17) Uani d U . . 1.000000 . .
C C2 0.7763(5) 0.7541(4) 0.4477(4) 0.0315(19) Uani d U . G 1.000000 . .
C C3 0.7273(4) 0.8395(5) 0.5096(5) 0.048(2) Uani d U . G 1.000000 . .
H H3 0.636382 0.831528 0.496856 0.058000 Uiso calc U . R 1.000000 . .
C C4 0.8114(6) 0.9366(5) 0.5902(5) 0.052(3) Uani d U . G 1.000000 . .
H H4 0.777992 0.994984 0.632447 0.062000 Uiso calc U . R 1.000000 . .
C C5 0.9445(6) 0.9483(5) 0.6088(4) 0.048(2) Uani d U . G 1.000000 . .
H H5 1.002007 1.014703 0.663881 0.058000 Uiso calc U . R 1.000000 . .
C C6 0.9935(4) 0.8630(5) 0.5470(5) 0.042(2) Uani d U . G 1.000000 . .
H H6 1.084414 0.870966 0.559724 0.050000 Uiso calc U . R 1.000000 . .
C C7 0.9094(5) 0.7659(5) 0.4664(5) 0.037(2) Uani d U . G 1.000000 . .
H H7 0.942806 0.707508 0.424131 0.045000 Uiso calc U . R 1.000000 . .
C C8 0.7074(5) 0.7298(4) 0.2196(4) 0.0278(17) Uani d U . G 1.000000 . .
C C9 0.6249(5) 0.8094(5) 0.2075(5) 0.0326(18) Uani d U . G 1.000000 . .
C C10 0.6498(5) 0.8948(4) 0.1593(5) 0.035(2) Uani d U . G 1.000000 . .
H H10 0.593406 0.949210 0.151031 0.042000 Uiso calc U . R 1.000000 . .
C C11 0.7574(6) 0.9006(4) 0.1232(5) 0.036(2) Uani d U . G 1.000000 . .
H H11 0.774410 0.958967 0.090226 0.043000 Uiso calc U . R 1.000000 . .
C C12 0.8399(5) 0.8210(5) 0.1353(5) 0.0339(19) Uani d U . G 1.000000 . .
H H12 0.913399 0.824941 0.110579 0.041000 Uiso calc U . R 1.000000 . .
C C13 0.8150(5) 0.7356(4) 0.1835(5) 0.0315(18) Uani d U . G 1.000000 . .
C C14 0.9084(9) 0.6508(9) 0.1933(8) 0.040(2) Uani d U . . 1.000000 . .
H H14 0.891094 0.609781 0.245637 0.048000 Uiso calc U . R 1.000000 . .
C C15 0.8824(10) 0.5561(10) 0.0823(8) 0.047(3) Uani d U . . 1.000000 . .
H H15A 0.936598 0.497341 0.092752 0.070000 Uiso calc U . R 1.000000 . .
H H15B 0.903333 0.592497 0.029948 0.070000 Uiso calc U . R 1.000000 . .
H H15C 0.790601 0.518169 0.053681 0.070000 Uiso calc U . R 1.000000 . .
C C16 1.0528(10) 0.7079(11) 0.2385(10) 0.058(3) Uani d U . . 1.000000 . .
H H16A 1.105532 0.648041 0.248591 0.086000 Uiso calc U . R 1.000000 . .
H H16B 1.070148 0.767988 0.309330 0.086000 Uiso calc U . R 1.000000 . .
H H16C 1.075032 0.744205 0.186516 0.086000 Uiso calc U . R 1.000000 . .
C C17 0.5006(9) 0.8054(8) 0.2406(8) 0.039(2) Uani d U . . 1.000000 . .
H H17 0.505376 0.752445 0.287662 0.047000 Uiso calc U . R 1.000000 . .
C C18 0.4872(12) 0.9245(9) 0.3072(10) 0.060(3) Uani d U . . 1.000000 . .
H H18A 0.412590 0.915181 0.333487 0.089000 Uiso calc U . R 1.000000 . .
H H18B 0.473954 0.976242 0.260860 0.089000 Uiso calc U . R 1.000000 . .
H H18C 0.566307 0.958744 0.370191 0.089000 Uiso calc U . R 1.000000 . .
C C19 0.3826(10) 0.7505(10) 0.1374(9) 0.049(3) Uani d U . . 1.000000 . .
H H19A 0.303998 0.742090 0.158603 0.074000 Uiso calc U . R 1.000000 . .
H H19B 0.393665 0.673149 0.097606 0.074000 Uiso calc U . R 1.000000 . .
H H19C 0.374593 0.801036 0.089867 0.074000 Uiso calc U . R 1.000000 . .
C C20 0.4478(10) 0.3828(9) 0.1975(7) 0.039(2) Uani d U . . 1.000000 . .
C C21 0.3730(10) 0.4833(8) 0.2158(7) 0.039(2) Uani d U . . 1.000000 . .
H H21A 0.287938 0.461804 0.158602 0.058000 Uiso calc U . R 1.000000 . .
H H21B 0.422068 0.554185 0.212271 0.058000 Uiso calc U . R 1.000000 . .
H H21C 0.361005 0.498264 0.288123 0.058000 Uiso calc U . R 1.000000 . .
C C22 0.4816(11) 0.3732(9) 0.0911(7) 0.049(3) Uani d U . . 1.000000 . .
H H22A 0.401629 0.360541 0.029794 0.073000 Uiso calc U . R 1.000000 . .
H H22B 0.526286 0.307150 0.076017 0.073000 Uiso calc U . R 1.000000 . .
H H22C 0.538349 0.445864 0.099770 0.073000 Uiso calc U . R 1.000000 . .
C C23 0.3632(10) 0.2642(8) 0.1819(7) 0.042(3) Uani d U . . 1.000000 . .
H H23A 0.281883 0.250739 0.121750 0.063000 Uiso calc U . R 1.000000 . .
H H23B 0.343825 0.266315 0.249904 0.063000 Uiso calc U . R 1.000000 . .
H H23C 0.410414 0.200583 0.164199 0.063000 Uiso calc U . R 1.000000 . .
C C24 0.7251(10) 0.3429(8) 0.3015(8) 0.040(2) Uani d U . . 1.000000 . .
C C25 0.8368(11) 0.3798(10) 0.4110(9) 0.052(3) Uani d U . . 1.000000 . .
H H25A 0.908491 0.339840 0.401398 0.079000 Uiso calc U . R 1.000000 . .
H H25B 0.806029 0.358387 0.467070 0.079000 Uiso calc U . R 1.000000 . .
H H25C 0.867207 0.464841 0.434425 0.079000 Uiso calc U . R 1.000000 . .
C C26 0.6837(12) 0.2071(8) 0.2621(9) 0.052(3) Uani d U . . 1.000000 . .
H H26A 0.760911 0.171276 0.265571 0.078000 Uiso calc U . R 1.000000 . .
H H26B 0.624959 0.181288 0.186144 0.078000 Uiso calc U . R 1.000000 . .
H H26C 0.639183 0.183040 0.309589 0.078000 Uiso calc U . R 1.000000 . .
C C27 0.7770(12) 0.3781(9) 0.2171(9) 0.052(3) Uani d U . . 1.000000 . .
H H27A 0.867527 0.368159 0.230624 0.078000 Uiso calc U . R 1.000000 . .
H H27B 0.772131 0.460365 0.223226 0.078000 Uiso calc U . R 1.000000 . .
H H27C 0.724621 0.328487 0.143033 0.078000 Uiso calc U . R 1.000000 . .
C C28 -0.075(2) 0.161(2) 0.0443(17) 0.049(5) Uani d U P D 0.500000 C -1
H H28A -0.141023 0.158452 -0.023933 0.073000 Uiso calc U P R 0.500000 C -1
H H28B -0.007754 0.231183 0.067790 0.073000 Uiso calc U P R 0.500000 C -1
H H28C -0.115564 0.162935 0.101625 0.073000 Uiso calc U P R 0.500000 C -1
C C29 -0.0161(14) 0.0563(11) 0.0254(11) 0.044(4) Uani d U P G 0.500000 C -1
C C30 0.0880(13) 0.0446(11) 0.1079(9) 0.044(4) Uani d U P DG 0.500000 C -1
H H30 0.119169 0.103140 0.177567 0.052000 Uiso calc U P R 0.500000 C -1
C C31 0.1466(12) -0.0527(12) 0.0885(10) 0.041(4) Uani d U P G 0.500000 C -1
H H31 0.217742 -0.060644 0.144872 0.049000 Uiso calc U P R 0.500000 C -1
C C32 0.1010(15) -0.1383(11) -0.0134(12) 0.046(5) Uani d U P G 0.500000 C -1
H H32 0.141016 -0.204816 -0.026667 0.056000 Uiso calc U P R 0.500000 C -1
C C33 -0.0031(15) -0.1267(11) -0.0959(10) 0.049(4) Uani d U P G 0.500000 C -1
H H33 -0.034282 -0.185205 -0.165512 0.058000 Uiso calc U P R 0.500000 C -1
C C34 -0.0617(13) -0.0294(13) -0.0765(10) 0.043(4) Uani d U P DG 0.500000 C -1
H H34 -0.132856 -0.021421 -0.132819 0.052000 Uiso calc U P R 0.500000 C -1
N N1 0.6412(7) 0.5574(6) 0.3949(6) 0.0287(17) Uani d U . . 1.000000 . .
N N2 0.6698(7) 0.6343(6) 0.2564(5) 0.0271(16) Uani d U . . 1.000000 . .
P P1 0.5868(2) 0.4108(2) 0.32566(18) 0.0303(7) Uani d . . . 1.000000 . .
Si Si1 0.6236(2) 0.5583(2) 0.52597(19) 0.0267(6) Uani d . . . 1.000000 . .


_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
B1 Cl2 . 1.856(17) ?
B1 P1 . 1.979(10) ?
B1 Si1 2_666 2.025(11) ?
B1 Si1 . 2.033(10) ?
B1 I2 . 2.258(11) ?
Cl1 Si1 . 2.16(2) ?
I1 Si1 . 2.458(6) ?
C1 N2 . 1.281(10) ?
C1 N1 . 1.416(10) ?
C1 C2 . 1.503(9) ?
C2 C3 . 1.390000 ?
C2 C7 . 1.390000 ?
C3 C4 . 1.390000 ?
C4 C5 . 1.390000 ?
C5 C6 . 1.390000 ?
C6 C7 . 1.390000 ?
C8 C9 . 1.390000 ?
C8 C13 . 1.390000 ?
C8 N2 . 1.430(7) ?
C9 C10 . 1.390000 ?
C9 C17 . 1.539(10) ?
C10 C11 . 1.390000 ?
C11 C12 . 1.390000 ?
C12 C13 . 1.390000 ?
C13 C14 . 1.518(11) ?
C14 C16 . 1.535(13) ?
C14 C15 . 1.541(13) ?
C17 C18 . 1.520(14) ?
C17 C19 . 1.531(14) ?
C20 C21 . 1.533(14) ?
C20 C22 . 1.538(12) ?
C20 C23 . 1.552(12) ?
C20 P1 . 1.863(10) ?
C24 C27 . 1.524(13) ?
C24 C25 . 1.537(14) ?
C24 C26 . 1.556(13) ?
C24 P1 . 1.854(10) ?
C28 C29 . 1.47(2) ?
C29 C30 . 1.390000 ?
C29 C34 . 1.390000 ?
C30 C31 . 1.390000 ?
C31 C32 . 1.390000 ?
C32 C33 . 1.390000 ?
C33 C34 . 1.390000 ?
N1 P1 . 1.716(7) ?
N1 Si1 . 1.804(7) ?
P1 Si1 . 2.680(3) ?
Si1 Si1 2_666 2.725(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
Cl2 B1 P1 . . 117.7(9) ?
Cl2 B1 Si1 . 2_666 119.6(9) ?
P1 B1 Si1 . 2_666 116.9(5) ?
Cl2 B1 Si1 . . 124.9(9) ?
P1 B1 Si1 . . 83.8(4) ?
Si1 B1 Si1 2_666 . 84.4(4) ?
P1 B1 I2 . . 117.8(5) ?
Si1 B1 I2 2_666 . 120.8(5) ?
Si1 B1 I2 . . 122.0(5) ?
N2 C1 N1 . . 121.0(7) ?
N2 C1 C2 . . 122.9(7) ?
N1 C1 C2 . . 115.8(7) ?
C3 C2 C7 . . 120.000000 ?
C3 C2 C1 . . 122.3(5) ?
C7 C2 C1 . . 117.7(5) ?
C2 C3 C4 . . 120.000000 ?
C3 C4 C5 . . 120.000000 ?
C6 C5 C4 . . 120.000000 ?
C5 C6 C7 . . 120.000000 ?
C6 C7 C2 . . 120.000000 ?
C9 C8 C13 . . 120.000000 ?
C9 C8 N2 . . 118.3(5) ?
C13 C8 N2 . . 121.2(5) ?
C8 C9 C10 . . 120.000000 ?
C8 C9 C17 . . 123.1(5) ?
C10 C9 C17 . . 116.8(5) ?
C9 C10 C11 . . 120.000000 ?
C12 C11 C10 . . 120.000000 ?
C11 C12 C13 . . 120.000000 ?
C12 C13 C8 . . 120.000000 ?
C12 C13 C14 . . 117.3(5) ?
C8 C13 C14 . . 122.7(5) ?
C13 C14 C16 . . 115.0(8) ?
C13 C14 C15 . . 111.1(8) ?
C16 C14 C15 . . 109.0(8) ?
C18 C17 C19 . . 111.8(9) ?
C18 C17 C9 . . 113.0(8) ?
C19 C17 C9 . . 109.3(7) ?
C21 C20 C22 . . 108.0(8) ?
C21 C20 C23 . . 111.1(8) ?
C22 C20 C23 . . 107.7(7) ?
C21 C20 P1 . . 107.4(6) ?
C22 C20 P1 . . 116.7(7) ?
C23 C20 P1 . . 106.1(7) ?
C27 C24 C25 . . 107.7(9) ?
C27 C24 C26 . . 108.0(8) ?
C25 C24 C26 . . 108.8(9) ?
C27 C24 P1 . . 114.5(7) ?
C25 C24 P1 . . 108.2(7) ?
C26 C24 P1 . . 109.5(7) ?
C30 C29 C34 . . 120.000000 ?
C30 C29 C28 . . 120.1(7) ?
C34 C29 C28 . . 119.8(7) ?
C29 C30 C31 . . 120.000000 ?
C32 C31 C30 . . 120.000000 ?
C33 C32 C31 . . 120.000000 ?
C32 C33 C34 . . 120.000000 ?
C33 C34 C29 . . 120.000000 ?
C1 N1 P1 . . 129.4(6) ?
C1 N1 Si1 . . 131.4(6) ?
P1 N1 Si1 . . 99.2(3) ?
C1 N2 C8 . . 120.7(6) ?
N1 P1 C24 . . 109.3(4) ?
N1 P1 C20 . . 112.6(4) ?
C24 P1 C20 . . 113.1(5) ?
N1 P1 B1 . . 90.3(4) ?
C24 P1 B1 . . 114.3(5) ?
C20 P1 B1 . . 115.0(4) ?
N1 P1 Si1 . . 41.6(2) ?
C24 P1 Si1 . . 117.6(3) ?
C20 P1 Si1 . . 128.6(3) ?
B1 P1 Si1 . . 48.9(3) ?
N1 Si1 B1 . 2_666 113.3(4) ?
N1 Si1 B1 . . 86.2(4) ?
B1 Si1 B1 2_666 . 95.6(4) ?
N1 Si1 Cl1 . . 105.1(7) ?
B1 Si1 Cl1 2_666 . 124.6(7) ?
B1 Si1 Cl1 . . 126.0(7) ?
N1 Si1 I1 . . 107.4(3) ?
B1 Si1 I1 2_666 . 127.0(3) ?
B1 Si1 I1 . . 120.0(4) ?
N1 Si1 P1 . . 39.2(2) ?
B1 Si1 P1 2_666 . 114.1(3) ?
B1 Si1 P1 . . 47.2(3) ?
Cl1 Si1 P1 . . 120.9(7) ?
I1 Si1 P1 . . 118.89(17) ?
N1 Si1 Si1 . 2_666 104.1(3) ?
B1 Si1 Si1 2_666 2_666 47.9(3) ?
B1 Si1 Si1 . 2_666 47.7(3) ?
Cl1 Si1 Si1 . 2_666 149.4(7) ?
I1 Si1 Si1 . 2_666 145.1(2) ?
P1 Si1 Si1 . 2_666 78.29(11) ?

####################################################################### 
# 
# 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_scw2689m
_database_code_depnum_ccdc_archive 'CCDC 2266106'
loop_
_audit_author_name
_audit_author_address
'Cheuk-Wai So'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2023-05-29 deposited with the CCDC.	2025-01-26 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H40 B Cl I3 N2 P Si'
_chemical_formula_iupac          ?
_chemical_formula_weight         878.63

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.1943(8)
_cell_length_b                   20.6319(16)
_cell_length_c                   17.5682(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.264(3)
_cell_angle_gamma                90
_cell_volume                     3298.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9996
_cell_measurement_theta_min      2.4464
_cell_measurement_theta_max      31.5189
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1704

_exptl_absorpt_coefficient_mu    3.028
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_T_max  0.71

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Photon II CPAD detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            66149
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         31.53
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
;

_reflns_number_total             10942
_reflns_number_gt                9303
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1068
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_restrained_S_all      1.188
_refine_ls_number_reflns         10942
_refine_ls_number_parameters     335
_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)+(0.0162P)²+21.6657P] 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         2.042
_refine_diff_density_min         -1.219
_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'
I I -0.4742 1.8119 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'

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
B B1 0.3352(5) 0.5889(2) 0.1493(3) 0.0134(8) Uani d . . . 1 . .
C C1 0.4100(4) 0.71373(19) 0.3574(2) 0.0131(7) Uani d . . . 1 . .
C C2 0.3400(4) 0.7176(2) 0.4231(3) 0.0162(8) Uani d . . . 1 . .
C C3 0.3442(5) 0.7765(2) 0.4625(3) 0.0205(8) Uani d . . . 1 . .
H H3 0.296730 0.779995 0.506908 0.025000 Uiso calc U . R 1 . .
C C4 0.4161(5) 0.8301(2) 0.4382(3) 0.0236(9) Uani d . . . 1 . .
H H4 0.417557 0.869798 0.465672 0.028000 Uiso calc U . R 1 . .
C C5 0.4857(5) 0.8253(2) 0.3735(3) 0.0216(9) Uani d . . . 1 . .
H H5 0.535398 0.862065 0.357239 0.026000 Uiso calc U . R 1 . .
C C6 0.4845(4) 0.76780(19) 0.3318(3) 0.0153(7) Uani d . . . 1 . .
C C7 0.5660(5) 0.7648(2) 0.2624(3) 0.0169(8) Uani d . . . 1 . .
H H7 0.536458 0.723732 0.234058 0.020000 Uiso calc U . R 1 . .
C C8 0.7331(5) 0.7622(3) 0.2879(3) 0.0284(11) Uani d . . . 1 . .
H H8A 0.763816 0.800092 0.319974 0.043000 Uiso calc U . R 1 . .
H H8B 0.783671 0.762471 0.242473 0.043000 Uiso calc U . R 1 . .
H H8C 0.758388 0.722582 0.317590 0.043000 Uiso calc U . R 1 . .
C C9 0.5259(5) 0.8213(2) 0.2071(3) 0.0235(9) Uani d . . . 1 . .
H H9A 0.419810 0.820857 0.189361 0.035000 Uiso calc U . R 1 . .
H H9B 0.578896 0.816901 0.162758 0.035000 Uiso calc U . R 1 . .
H H9C 0.553190 0.862223 0.233541 0.035000 Uiso calc U . R 1 . .
C C10 0.2605(5) 0.6610(2) 0.4542(3) 0.0172(8) Uani d . . . 1 . .
H H10 0.274172 0.622041 0.422128 0.021000 Uiso calc U . R 1 . .
C C11 0.3236(6) 0.6451(3) 0.5379(3) 0.0256(10) Uani d . . . 1 . .
H H11A 0.427460 0.633313 0.540766 0.038000 Uiso calc U . R 1 . .
H H11B 0.269065 0.608756 0.555987 0.038000 Uiso calc U . R 1 . .
H H11C 0.314407 0.683122 0.570314 0.038000 Uiso calc U . R 1 . .
C C12 0.0960(5) 0.6745(3) 0.4477(3) 0.0274(10) Uani d . . . 1 . .
H H12A 0.079229 0.710449 0.481852 0.041000 Uiso calc U . R 1 . .
H H12B 0.045399 0.635691 0.462487 0.041000 Uiso calc U . R 1 . .
H H12C 0.057644 0.686100 0.394466 0.041000 Uiso calc U . R 1 . .
C C13 0.5143(4) 0.60557(19) 0.3357(2) 0.0122(7) Uani d . . . 1 . .
C C14 0.6025(4) 0.6051(2) 0.4146(2) 0.0145(7) Uani d . . . 1 . .
C C15 0.6709(5) 0.6588(2) 0.4537(3) 0.0168(8) Uani d . . . 1 . .
H H15 0.657781 0.700734 0.431554 0.020000 Uiso calc U . R 1 . .
C C16 0.7578(5) 0.6510(2) 0.5246(3) 0.0180(8) Uani d . . . 1 . .
H H16 0.803352 0.687787 0.550417 0.022000 Uiso calc U . R 1 . .
C C17 0.7788(5) 0.5905(2) 0.5582(3) 0.0219(9) Uani d . . . 1 . .
H H17 0.839708 0.585568 0.606364 0.026000 Uiso calc U . R 1 . .
C C18 0.7099(6) 0.5368(2) 0.5208(3) 0.0273(11) Uani d . . . 1 . .
H H18 0.721775 0.495101 0.543752 0.033000 Uiso calc U . R 1 . .
C C19 0.6241(6) 0.5445(2) 0.4500(3) 0.0223(9) Uani d . . . 1 . .
H H19 0.578483 0.507493 0.424684 0.027000 Uiso calc U . R 1 . .
C C20 0.6773(4) 0.5406(2) 0.1665(3) 0.0164(8) Uani d . . . 1 . .
C C21 0.7399(5) 0.6084(2) 0.1891(3) 0.0208(9) Uani d . . . 1 . .
H H21A 0.832065 0.614617 0.168129 0.031000 Uiso calc U . R 1 . .
H H21B 0.758388 0.612061 0.245247 0.031000 Uiso calc U . R 1 . .
H H21C 0.668849 0.641550 0.168170 0.031000 Uiso calc U . R 1 . .
C C22 0.7915(5) 0.4912(2) 0.2032(3) 0.0217(9) Uani d . . . 1 . .
H H22A 0.761654 0.447518 0.185337 0.033000 Uiso calc U . R 1 . .
H H22B 0.797990 0.493158 0.259280 0.033000 Uiso calc U . R 1 . .
H H22C 0.887562 0.501387 0.188222 0.033000 Uiso calc U . R 1 . .
C C23 0.6567(5) 0.5317(2) 0.0793(3) 0.0238(9) Uani d . . . 1 . .
H H23A 0.747902 0.543217 0.059722 0.036000 Uiso calc U . R 1 . .
H H23B 0.576873 0.559746 0.055513 0.036000 Uiso calc U . R 1 . .
H H23C 0.632154 0.486350 0.066639 0.036000 Uiso calc U . R 1 . .
C C24 0.4448(5) 0.44498(19) 0.2137(3) 0.0157(7) Uani d . . . 1 . .
C C25 0.5546(6) 0.4104(2) 0.2753(3) 0.0225(9) Uani d . . . 1 . .
H H25A 0.576139 0.438374 0.320589 0.034000 Uiso calc U . R 1 . .
H H25B 0.645677 0.401331 0.254347 0.034000 Uiso calc U . R 1 . .
H H25C 0.511563 0.369644 0.289957 0.034000 Uiso calc U . R 1 . .
C C26 0.2964(5) 0.4422(2) 0.2435(3) 0.0212(9) Uani d . . . 1 . .
H H26A 0.222044 0.464655 0.207366 0.032000 Uiso calc U . R 1 . .
H H26B 0.304905 0.463282 0.293933 0.032000 Uiso calc U . R 1 . .
H H26C 0.267259 0.396852 0.248306 0.032000 Uiso calc U . R 1 . .
C C27 0.4363(5) 0.4094(2) 0.1366(3) 0.0189(8) Uani d . . . 1 . .
H H27A 0.401094 0.365088 0.142248 0.028000 Uiso calc U . R 1 . .
H H27B 0.534161 0.408097 0.120680 0.028000 Uiso calc U . R 1 . .
H H27C 0.368319 0.432305 0.097610 0.028000 Uiso calc U . R 1 . .
Cl Cl1 0.12036(11) 0.57700(5) 0.29076(6) 0.01830(19) Uani d . . . 1 . .
I I1 0.12515(3) 0.73298(2) 0.20472(2) 0.02116(7) Uani d . . . 1 . .
I I2 0.14100(3) 0.54121(2) 0.07938(2) 0.01817(6) Uani d . . . 1 . .
I I3 0.40366(3) 0.66749(2) 0.07220(2) 0.02066(7) Uani d . . . 1 . .
N N1 0.4113(3) 0.65381(15) 0.31416(19) 0.0109(6) Uani d . . . 1 . .
N N2 0.5374(4) 0.55569(17) 0.2940(2) 0.0141(6) Uani d . . . 1 . .
P P1 0.49629(11) 0.53282(5) 0.20364(6) 0.01181(18) Uani d . . . 1 . .
Si Si1 0.26509(12) 0.63442(5) 0.23911(7) 0.0123(2) 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
B1 P1 . 2.009(5) ?
B1 Si1 . 2.021(5) ?
B1 I2 . 2.243(5) ?
B1 I3 . 2.260(5) ?
C1 C2 . 1.401(6) ?
C1 C6 . 1.416(6) ?
C1 N1 . 1.452(5) ?
C2 C3 . 1.398(6) ?
C2 C10 . 1.520(6) ?
C3 C4 . 1.386(7) ?
C4 C5 . 1.385(7) ?
C5 C6 . 1.394(6) ?
C6 C7 . 1.521(6) ?
C7 C9 . 1.529(6) ?
C7 C8 . 1.539(6) ?
C10 C12 . 1.526(6) ?
C10 C11 . 1.536(7) ?
C13 N2 . 1.298(5) ?
C13 N1 . 1.388(5) ?
C13 C14 . 1.503(6) ?
C14 C19 . 1.398(6) ?
C14 C15 . 1.404(6) ?
C15 C16 . 1.389(6) ?
C16 C17 . 1.382(6) ?
C17 C18 . 1.394(7) ?
C18 C19 . 1.382(6) ?
C20 C23 . 1.528(7) ?
C20 C22 . 1.536(6) ?
C20 C21 . 1.542(6) ?
C20 P1 . 1.880(4) ?
C24 C26 . 1.532(6) ?
C24 C27 . 1.532(6) ?
C24 C25 . 1.544(6) ?
C24 P1 . 1.888(4) ?
Cl1 Si1 . 2.0845(15) ?
I1 Si1 . 2.4356(11) ?
N1 Si1 . 1.787(3) ?
N2 P1 . 1.648(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
P1 B1 Si1 . . 101.1(2) ?
P1 B1 I2 . . 118.8(2) ?
Si1 B1 I2 . . 108.25(19) ?
P1 B1 I3 . . 116.6(2) ?
Si1 B1 I3 . . 106.4(2) ?
I2 B1 I3 . . 104.77(19) ?
C2 C1 C6 . . 121.2(4) ?
C2 C1 N1 . . 121.2(4) ?
C6 C1 N1 . . 117.6(4) ?
C3 C2 C1 . . 118.3(4) ?
C3 C2 C10 . . 118.1(4) ?
C1 C2 C10 . . 123.7(4) ?
C4 C3 C2 . . 121.5(4) ?
C5 C4 C3 . . 119.5(4) ?
C4 C5 C6 . . 121.4(4) ?
C5 C6 C1 . . 118.2(4) ?
C5 C6 C7 . . 119.2(4) ?
C1 C6 C7 . . 122.6(4) ?
C6 C7 C9 . . 112.1(4) ?
C6 C7 C8 . . 110.8(4) ?
C9 C7 C8 . . 110.5(4) ?
C2 C10 C12 . . 110.8(4) ?
C2 C10 C11 . . 111.9(4) ?
C12 C10 C11 . . 110.2(4) ?
N2 C13 N1 . . 125.1(4) ?
N2 C13 C14 . . 113.9(3) ?
N1 C13 C14 . . 120.8(3) ?
C19 C14 C15 . . 117.6(4) ?
C19 C14 C13 . . 116.1(4) ?
C15 C14 C13 . . 126.3(4) ?
C16 C15 C14 . . 120.5(4) ?
C17 C16 C15 . . 121.0(4) ?
C16 C17 C18 . . 119.3(4) ?
C19 C18 C17 . . 119.7(4) ?
C18 C19 C14 . . 121.9(4) ?
C23 C20 C22 . . 108.6(4) ?
C23 C20 C21 . . 110.8(4) ?
C22 C20 C21 . . 106.7(3) ?
C23 C20 P1 . . 110.4(3) ?
C22 C20 P1 . . 112.6(3) ?
C21 C20 P1 . . 107.7(3) ?
C26 C24 C27 . . 110.5(4) ?
C26 C24 C25 . . 105.5(4) ?
C27 C24 C25 . . 110.1(4) ?
C26 C24 P1 . . 108.4(3) ?
C27 C24 P1 . . 111.0(3) ?
C25 C24 P1 . . 111.2(3) ?
C13 N1 C1 . . 121.6(3) ?
C13 N1 Si1 . . 116.8(3) ?
C1 N1 Si1 . . 121.0(3) ?
C13 N2 P1 . . 137.5(3) ?
N2 P1 C20 . . 102.60(19) ?
N2 P1 C24 . . 102.17(19) ?
C20 P1 C24 . . 111.13(19) ?
N2 P1 B1 . . 110.17(19) ?
C20 P1 B1 . . 114.52(19) ?
C24 P1 B1 . . 114.80(19) ?
N1 Si1 B1 . . 112.94(17) ?
N1 Si1 Cl1 . . 105.39(13) ?
B1 Si1 Cl1 . . 111.77(14) ?
N1 Si1 I1 . . 108.09(11) ?
B1 Si1 I1 . . 114.28(14) ?
Cl1 Si1 I1 . . 103.59(5) ?

####################################################################### 
# 
# 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_scw3230c
_database_code_depnum_ccdc_archive 'CCDC 2380825'
loop_
_audit_author_name
_audit_author_address
'Cheuk-Wai So'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2024-08-30 deposited with the CCDC.	2025-01-26 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H48 B Cl3 N2 O P Si'
_chemical_formula_iupac          ?
_chemical_formula_weight         640.93
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   11.1528(2)
_cell_length_b                   22.0855(5)
_cell_length_c                   27.2759(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6718.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9934
_cell_measurement_theta_min      2.5743
_cell_measurement_theta_max      68.3684
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.005
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2728

_exptl_absorpt_coefficient_mu    3.463
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec Microfocus Diamond 2'
_diffrn_source_type              'Bruker D8 Quest'
_diffrn_source_power             0.05
_diffrn_source_current           1.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device       'PHOTON 3'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            57694
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         68.36
_diffrn_reflns_theta_full        67.68
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32

_refine_special_details          
;
;

_reflns_number_total             12255
_reflns_number_gt                10774
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    0.991

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0950
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.026
_refine_ls_number_reflns         12255
_refine_ls_number_parameters     787
_refine_ls_number_restraints     230
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0441P)²+0.0646P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.278
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 4258 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(8)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX5 (Bruker AXS Inc., 2023)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  'APEX5 (Bruker AXS Inc., 2023)'

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 0.5785(4) 0.54356(19) 0.47739(17) 0.0205(9) Uani d . . . 1.000000 . .
C C2 0.5903(4) 0.57951(19) 0.43498(18) 0.0247(10) Uani d . . . 1.000000 . .
C C3 0.6979(4) 0.5768(2) 0.40935(19) 0.0317(11) Uani d . . . 1.000000 . .
H H3 0.707948 0.600881 0.380799 0.038000 Uiso calc U . R 1.000000 . .
C C4 0.7909(4) 0.5396(2) 0.4246(2) 0.0338(12) Uani d . . . 1.000000 . .
H H4 0.864010 0.538608 0.406729 0.041000 Uiso calc U . R 1.000000 . .
C C5 0.7766(4) 0.5039(2) 0.46579(19) 0.0288(11) Uani d . . . 1.000000 . .
H H5 0.840167 0.478026 0.475608 0.035000 Uiso calc U . R 1.000000 . .
C C6 0.6715(4) 0.50501(19) 0.49333(18) 0.0223(9) Uani d . . . 1.000000 . .
C C7 0.6664(4) 0.4653(2) 0.53846(18) 0.0261(10) Uani d . . . 1.000000 . .
H H7 0.586393 0.471205 0.554325 0.031000 Uiso calc U . R 1.000000 . .
C C8 0.6792(4) 0.3978(2) 0.5253(2) 0.0310(12) Uani d . . . 1.000000 . .
H H8A 0.670074 0.373231 0.555052 0.047000 Uiso calc U . R 1.000000 . .
H H8B 0.758539 0.390557 0.511039 0.047000 Uiso calc U . R 1.000000 . .
H H8C 0.617149 0.386505 0.501586 0.047000 Uiso calc U . R 1.000000 . .
C C9 0.7638(5) 0.4819(2) 0.5760(2) 0.0377(12) Uani d . . . 1.000000 . .
H H9A 0.753684 0.457184 0.605561 0.057000 Uiso calc U . R 1.000000 . .
H H9B 0.756565 0.524865 0.584636 0.057000 Uiso calc U . R 1.000000 . .
H H9C 0.843068 0.474380 0.561825 0.057000 Uiso calc U . R 1.000000 . .
C C10 0.4931(4) 0.6230(2) 0.41856(19) 0.0280(11) Uani d . . . 1.000000 . .
H H10 0.414504 0.605532 0.429085 0.034000 Uiso calc U . R 1.000000 . .
C C11 0.4872(6) 0.6320(2) 0.3633(2) 0.0414(14) Uani d . . . 1.000000 . .
H H11A 0.416714 0.656499 0.355044 0.062000 Uiso calc U . R 1.000000 . .
H H11B 0.481263 0.592538 0.347067 0.062000 Uiso calc U . R 1.000000 . .
H H11C 0.559843 0.652847 0.352106 0.062000 Uiso calc U . R 1.000000 . .
C C12 0.5057(5) 0.6851(2) 0.4436(2) 0.0370(13) Uani d . . . 1.000000 . .
H H12A 0.441801 0.712042 0.432186 0.056000 Uiso calc U . R 1.000000 . .
H H12B 0.583869 0.702671 0.435412 0.056000 Uiso calc U . R 1.000000 . .
H H12C 0.499603 0.680057 0.479230 0.056000 Uiso calc U . R 1.000000 . .
C C13 0.4739(4) 0.58151(18) 0.55012(18) 0.0219(9) Uani d . . . 1.000000 . .
C C14 0.5841(4) 0.6121(2) 0.56983(19) 0.0275(11) Uani d . . . 1.000000 . .
C C15 0.6737(4) 0.6399(2) 0.5423(2) 0.0279(11) Uani d . . . 1.000000 . .
H H15 0.671029 0.638108 0.507523 0.034000 Uiso calc U . R 1.000000 . .
C C16 0.7671(4) 0.6701(2) 0.5655(2) 0.0359(12) Uani d . . . 1.000000 . .
H H16 0.826352 0.690183 0.546482 0.043000 Uiso calc U . R 1.000000 . .
C C17 0.7745(5) 0.6713(3) 0.6158(2) 0.0508(16) Uani d . . . 1.000000 . .
H H17 0.840024 0.690886 0.631486 0.061000 Uiso calc U . R 1.000000 . .
C C18 0.6863(6) 0.6441(3) 0.6434(2) 0.0573(18) Uani d . . . 1.000000 . .
H H18 0.690538 0.645197 0.678217 0.069000 Uiso calc U . R 1.000000 . .
C C19 0.5918(5) 0.6150(3) 0.6207(2) 0.0462(15) Uani d . . . 1.000000 . .
H H19 0.530965 0.596731 0.640054 0.055000 Uiso calc U . R 1.000000 . .
C C20 0.2042(4) 0.49776(19) 0.60173(18) 0.0253(10) Uani d . . . 1.000000 . .
C C21 0.3121(5) 0.4673(2) 0.62705(19) 0.0304(11) Uani d . . . 1.000000 . .
H H21A 0.283189 0.438909 0.651992 0.046000 Uiso calc U . R 1.000000 . .
H H21B 0.362085 0.498320 0.642636 0.046000 Uiso calc U . R 1.000000 . .
H H21C 0.359631 0.445350 0.602614 0.046000 Uiso calc U . R 1.000000 . .
C C22 0.1353(5) 0.5323(2) 0.6417(2) 0.0344(12) Uani d . . . 1.000000 . .
H H22A 0.119486 0.505179 0.669368 0.052000 Uiso calc U . R 1.000000 . .
H H22B 0.059091 0.546939 0.628267 0.052000 Uiso calc U . R 1.000000 . .
H H22C 0.183297 0.566795 0.652857 0.052000 Uiso calc U . R 1.000000 . .
C C23 0.1206(4) 0.4504(2) 0.5791(2) 0.0306(11) Uani d . . . 1.000000 . .
H H23A 0.078637 0.428524 0.605233 0.046000 Uiso calc U . R 1.000000 . .
H H23B 0.167724 0.421712 0.559570 0.046000 Uiso calc U . R 1.000000 . .
H H23C 0.061829 0.470568 0.557944 0.046000 Uiso calc U . R 1.000000 . .
C C24 0.1547(4) 0.61279(19) 0.53809(19) 0.0263(11) Uani d . . . 1.000000 . .
C C25 0.2221(4) 0.6520(2) 0.4999(2) 0.0304(11) Uani d . . . 1.000000 . .
H H25A 0.173275 0.687358 0.491445 0.046000 Uiso calc U . R 1.000000 . .
H H25B 0.237025 0.627925 0.470299 0.046000 Uiso calc U . R 1.000000 . .
H H25C 0.298732 0.665421 0.513704 0.046000 Uiso calc U . R 1.000000 . .
C C26 0.0383(4) 0.5888(2) 0.5160(2) 0.0356(13) Uani d . . . 1.000000 . .
H H26A -0.011587 0.622878 0.505357 0.053000 Uiso calc U . R 1.000000 . .
H H26B -0.005071 0.565183 0.540754 0.053000 Uiso calc U . R 1.000000 . .
H H26C 0.056702 0.562938 0.487829 0.053000 Uiso calc U . R 1.000000 . .
C C27 0.1293(5) 0.6536(2) 0.5823(2) 0.0357(12) Uani d . . . 1.000000 . .
H H27A 0.093438 0.691666 0.571048 0.054000 Uiso calc U . R 1.000000 . .
H H27B 0.204506 0.662224 0.599538 0.054000 Uiso calc U . R 1.000000 . .
H H27C 0.073723 0.633078 0.604618 0.054000 Uiso calc U . R 1.000000 . .
C C28 0.0752(3) 0.34448(18) 0.35168(17) 0.0174(9) Uani d . . . 1.000000 . .
C C29 0.0024(4) 0.31943(18) 0.38842(17) 0.0190(9) Uani d . . . 1.000000 . .
C C30 -0.1070(4) 0.3475(2) 0.39766(18) 0.0248(10) Uani d . . . 1.000000 . .
H H30 -0.157905 0.331123 0.422221 0.030000 Uiso calc U . R 1.000000 . .
C C31 -0.1439(4) 0.3981(2) 0.3725(2) 0.0300(11) Uani d . . . 1.000000 . .
H H31 -0.218692 0.416510 0.379944 0.036000 Uiso calc U . R 1.000000 . .
C C32 -0.0713(4) 0.4219(2) 0.33643(19) 0.0279(10) Uani d . . . 1.000000 . .
H H32 -0.096967 0.456885 0.319046 0.033000 Uiso calc U . R 1.000000 . .
C C33 0.0382(4) 0.39591(18) 0.32499(18) 0.0223(10) Uani d . . . 1.000000 . .
C C34 0.1117(4) 0.42066(19) 0.28245(18) 0.0261(10) Uani d . . . 1.000000 . .
H H34 0.198180 0.413964 0.290431 0.031000 Uiso calc U . R 1.000000 . .
C C35 0.0942(5) 0.4888(2) 0.2740(2) 0.0356(12) Uani d . . . 1.000000 . .
H H35A 0.149249 0.502639 0.248346 0.053000 Uiso calc U . R 1.000000 . .
H H35B 0.110793 0.510735 0.304491 0.053000 Uiso calc U . R 1.000000 . .
H H35C 0.011345 0.496532 0.263788 0.053000 Uiso calc U . R 1.000000 . .
C C36 0.0854(5) 0.3874(2) 0.23501(19) 0.0331(12) Uani d . . . 1.000000 . .
H H36A 0.134942 0.404195 0.208646 0.050000 Uiso calc U . R 1.000000 . .
H H36B 0.000487 0.392104 0.226649 0.050000 Uiso calc U . R 1.000000 . .
H H36C 0.103888 0.344273 0.239094 0.050000 Uiso calc U . R 1.000000 . .
C C37 0.0323(4) 0.26265(19) 0.41777(17) 0.0209(9) Uani d . . . 1.000000 . .
H H37 0.111504 0.246768 0.406388 0.025000 Uiso calc U . R 1.000000 . .
C C38 -0.0627(4) 0.2130(2) 0.41049(19) 0.0267(11) Uani d . . . 1.000000 . .
H H38A -0.037522 0.176177 0.427662 0.040000 Uiso calc U . R 1.000000 . .
H H38B -0.071372 0.204394 0.375423 0.040000 Uiso calc U . R 1.000000 . .
H H38C -0.139606 0.226866 0.423724 0.040000 Uiso calc U . R 1.000000 . .
C C39 0.0411(5) 0.2769(2) 0.47292(19) 0.0313(11) Uani d . . . 1.000000 . .
H H39A 0.068910 0.240834 0.490534 0.047000 Uiso calc U . R 1.000000 . .
H H39B -0.037984 0.288738 0.485289 0.047000 Uiso calc U . R 1.000000 . .
H H39C 0.097984 0.310095 0.478044 0.047000 Uiso calc U . R 1.000000 . .
C C40 0.1959(4) 0.26250(18) 0.31562(16) 0.0169(9) Uani d . . . 1.000000 . .
C C41 0.0862(4) 0.2271(2) 0.30096(17) 0.0216(9) Uani d . . . 1.000000 . .
C C42 -0.0193(4) 0.2507(2) 0.28267(17) 0.0231(10) Uani d . . . 1.000000 . .
H H42 -0.029055 0.293318 0.280456 0.028000 Uiso calc U . R 1.000000 . .
C C43 -0.1112(4) 0.2128(2) 0.26748(19) 0.0294(11) Uani d . . . 1.000000 . .
H H43 -0.181819 0.229624 0.253561 0.035000 Uiso calc U . R 1.000000 . .
C C44 -0.1010(4) 0.1505(2) 0.2724(2) 0.0369(13) Uani d . . . 1.000000 . .
H H44 -0.164578 0.124685 0.262537 0.044000 Uiso calc U . R 1.000000 . .
C C45 0.0034(5) 0.1266(2) 0.2921(2) 0.0363(13) Uani d . . . 1.000000 . .
H H45 0.010307 0.084016 0.296316 0.044000 Uiso calc U . R 1.000000 . .
C C46 0.0967(4) 0.1635(2) 0.30544(19) 0.0276(11) Uani d . . . 1.000000 . .
H H46 0.168732 0.146271 0.317754 0.033000 Uiso calc U . R 1.000000 . .
C C47 0.5096(4) 0.22838(19) 0.36411(18) 0.0229(10) Uani d . . . 1.000000 . .
C C48 0.4259(4) 0.18705(19) 0.39402(19) 0.0246(10) Uani d . . . 1.000000 . .
H H48A 0.473222 0.163706 0.417653 0.037000 Uiso calc U . R 1.000000 . .
H H48B 0.383995 0.159263 0.371845 0.037000 Uiso calc U . R 1.000000 . .
H H48C 0.367065 0.211879 0.411586 0.037000 Uiso calc U . R 1.000000 . .
C C49 0.5915(4) 0.1874(2) 0.3331(2) 0.0292(11) Uani d . . . 1.000000 . .
H H49A 0.632386 0.158369 0.354461 0.044000 Uiso calc U . R 1.000000 . .
H H49B 0.651096 0.212305 0.316034 0.044000 Uiso calc U . R 1.000000 . .
H H49C 0.542996 0.165469 0.308926 0.044000 Uiso calc U . R 1.000000 . .
C C50 0.5891(4) 0.2666(2) 0.39802(19) 0.0268(10) Uani d . . . 1.000000 . .
H H50A 0.638404 0.239766 0.418339 0.040000 Uiso calc U . R 1.000000 . .
H H50B 0.538386 0.291714 0.419156 0.040000 Uiso calc U . R 1.000000 . .
H H50C 0.641180 0.292628 0.378226 0.040000 Uiso calc U . R 1.000000 . .
C C51 0.4877(4) 0.30429(19) 0.26779(18) 0.0226(10) Uani d . . . 1.000000 . .
C C52 0.5110(4) 0.2509(2) 0.23290(19) 0.0288(11) Uani d . . . 1.000000 . .
H H52A 0.531057 0.266430 0.200243 0.043000 Uiso calc U . R 1.000000 . .
H H52B 0.438954 0.225678 0.230825 0.043000 Uiso calc U . R 1.000000 . .
H H52C 0.577951 0.226640 0.245373 0.043000 Uiso calc U . R 1.000000 . .
C C53 0.3975(5) 0.3454(2) 0.24191(18) 0.0281(10) Uani d . . . 1.000000 . .
H H53A 0.432506 0.360550 0.211342 0.042000 Uiso calc U . R 1.000000 . .
H H53B 0.377409 0.379577 0.263280 0.042000 Uiso calc U . R 1.000000 . .
H H53C 0.324574 0.322332 0.234518 0.042000 Uiso calc U . R 1.000000 . .
C C54 0.6043(4) 0.3392(2) 0.27805(19) 0.0280(11) Uani d . . . 1.000000 . .
H H54A 0.639355 0.352763 0.246990 0.042000 Uiso calc U . R 1.000000 . .
H H54B 0.661208 0.312597 0.294999 0.042000 Uiso calc U . R 1.000000 . .
H H54C 0.586784 0.374380 0.298700 0.042000 Uiso calc U . R 1.000000 . .
C C55 -0.1305(5) 0.4172(2) 0.7428(2) 0.0439(14) Uani d . . . 1.000000 . .
H H55A -0.055671 0.415266 0.762276 0.053000 Uiso calc U . R 1.000000 . .
H H55B -0.161025 0.375512 0.738149 0.053000 Uiso calc U . R 1.000000 . .
C C56 -0.2244(6) 0.4563(3) 0.7692(2) 0.0446(14) Uani d . . . 1.000000 . .
H H56A -0.298141 0.432780 0.776003 0.054000 Uiso calc U . R 1.000000 . .
H H56B -0.192430 0.472497 0.800379 0.054000 Uiso calc U . R 1.000000 . .
C C57 -0.2484(5) 0.5067(3) 0.7328(2) 0.0432(13) Uani d . . . 1.000000 . .
H H57A -0.319286 0.497519 0.712193 0.052000 Uiso calc U . R 1.000000 . .
H H57B -0.260958 0.545847 0.749612 0.052000 Uiso calc U . R 1.000000 . .
C C58 -0.1370(5) 0.5073(2) 0.7032(2) 0.0408(13) Uani d . . . 1.000000 . .
H H58A -0.150527 0.527350 0.671168 0.049000 Uiso calc U . R 1.000000 . .
H H58B -0.071855 0.528714 0.720702 0.049000 Uiso calc U . R 1.000000 . .
O O2 0.7868(8) 0.7227(6) 0.3732(5) 0.067(3) Uani d U P D 0.699(11) A 1
C C59 0.8689(11) 0.7271(6) 0.4125(5) 0.071(3) Uani d U P D 0.699(11) A 1
H H59A 0.835304 0.707624 0.442149 0.085000 Uiso calc U P R 0.699(11) A 1
H H59B 0.885210 0.770181 0.420094 0.085000 Uiso calc U P R 0.699(11) A 1
C C60 0.9802(9) 0.6965(6) 0.3976(4) 0.070(3) Uani d U P D 0.699(11) A 1
H H60A 0.998561 0.662129 0.419703 0.084000 Uiso calc U P R 0.699(11) A 1
H H60B 1.048792 0.724954 0.397692 0.084000 Uiso calc U P R 0.699(11) A 1
C C61 0.9532(11) 0.6747(6) 0.3466(4) 0.076(3) Uani d U P D 0.699(11) A 1
H H61A 1.023281 0.680340 0.324768 0.091000 Uiso calc U P R 0.699(11) A 1
H H61B 0.930388 0.631400 0.346669 0.091000 Uiso calc U P R 0.699(11) A 1
C C62 0.8528(11) 0.7128(6) 0.3311(4) 0.070(3) Uani d U P D 0.699(11) A 1
H H62A 0.881997 0.751486 0.317263 0.084000 Uiso calc U P R 0.699(11) A 1
H H62B 0.803737 0.691805 0.306035 0.084000 Uiso calc U P R 0.699(11) A 1
O O2A 0.7867(18) 0.7101(18) 0.3754(11) 0.071(4) Uani d U P D 0.301(11) A 2
C C59A 0.856(2) 0.7082(16) 0.4182(9) 0.070(4) Uani d U P D 0.301(11) A 2
H H59C 0.870305 0.665728 0.428374 0.084000 Uiso calc U P R 0.301(11) A 2
H H59D 0.815150 0.729714 0.445232 0.084000 Uiso calc U P R 0.301(11) A 2
C C60A 0.971(2) 0.7381(14) 0.4063(8) 0.075(4) Uani d U P D 0.301(11) A 2
H H60C 1.037894 0.720009 0.424938 0.090000 Uiso calc U P R 0.301(11) A 2
H H60D 0.966997 0.782045 0.413238 0.090000 Uiso calc U P R 0.301(11) A 2
C C61A 0.983(2) 0.7261(15) 0.3522(8) 0.078(3) Uani d U P D 0.301(11) A 2
H H61C 1.032590 0.757291 0.335953 0.094000 Uiso calc U P R 0.301(11) A 2
H H61D 1.017404 0.685560 0.345808 0.094000 Uiso calc U P R 0.301(11) A 2
C C62A 0.857(2) 0.7296(17) 0.3365(9) 0.073(4) Uani d U P D 0.301(11) A 2
H H62C 0.836004 0.771748 0.327636 0.088000 Uiso calc U P R 0.301(11) A 2
H H62D 0.843612 0.703479 0.307494 0.088000 Uiso calc U P R 0.301(11) A 2
B B1 0.3541(4) 0.5131(2) 0.4973(2) 0.0216(11) Uani d . . . 1.000000 . .
B B2 0.3087(4) 0.3396(2) 0.36140(19) 0.0179(10) Uani d . . . 1.000000 . .
Cl Cl1 0.38252(8) 0.42999(4) 0.51105(4) 0.0207(2) Uani d . . . 1.000000 . .
Cl Cl2 0.20243(10) 0.56548(5) 0.38894(5) 0.0302(3) Uani d . . . 1.000000 . .
Cl Cl3 0.11177(9) 0.44890(4) 0.44980(4) 0.0247(2) Uani d . . . 1.000000 . .
Cl Cl4 0.39013(10) 0.48446(5) 0.31026(4) 0.0288(2) Uani d . . . 1.000000 . .
Cl Cl5 0.54108(9) 0.42189(5) 0.39644(5) 0.0260(2) Uani d . . . 1.000000 . .
Cl Cl6 0.31091(9) 0.32149(4) 0.42943(4) 0.0194(2) Uani d . . . 1.000000 . .
N N1 0.4700(3) 0.55023(15) 0.50633(14) 0.0183(7) Uani d . . . 1.000000 . .
N N2 0.3786(3) 0.58567(16) 0.57839(14) 0.0243(8) Uani d . . . 1.000000 . .
N N3 0.1891(3) 0.31762(15) 0.33894(13) 0.0161(7) Uani d . . . 1.000000 . .
N N4 0.2989(3) 0.23664(15) 0.30597(14) 0.0194(8) Uani d . . . 1.000000 . .
P P1 0.26123(9) 0.54994(5) 0.55339(4) 0.0201(2) Uani d . . . 1.000000 . .
P P2 0.41341(9) 0.27892(5) 0.32584(4) 0.0173(2) Uani d . . . 1.000000 . .
Si Si1 0.26987(10) 0.49359(5) 0.43117(5) 0.0204(3) Uani d . . . 1.000000 . .
Si Si2 0.36556(10) 0.42854(5) 0.37192(5) 0.0191(2) Uani d . . . 1.000000 . .
O O1 -0.1084(4) 0.44494(19) 0.69668(16) 0.0546(11) Uani d . . . 1.000000 . .


_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 C2 . 1.409(7) ?
C1 C6 . 1.411(6) ?
C1 N1 . 1.453(5) ?
C2 C3 . 1.390(6) ?
C2 C10 . 1.517(7) ?
C3 C4 . 1.386(7) ?
C4 C5 . 1.382(7) ?
C5 C6 . 1.392(6) ?
C6 C7 . 1.513(7) ?
C7 C9 . 1.538(6) ?
C7 C8 . 1.540(6) ?
C10 C11 . 1.523(8) ?
C10 C12 . 1.538(7) ?
C13 N2 . 1.316(6) ?
C13 N1 . 1.381(6) ?
C13 C14 . 1.502(6) ?
C14 C19 . 1.391(8) ?
C14 C15 . 1.392(7) ?
C15 C16 . 1.391(7) ?
C16 C17 . 1.375(9) ?
C17 C18 . 1.377(8) ?
C18 C19 . 1.382(8) ?
C20 C23 . 1.532(6) ?
C20 C22 . 1.536(7) ?
C20 C21 . 1.542(7) ?
C20 P1 . 1.863(5) ?
C24 C26 . 1.526(7) ?
C24 C27 . 1.532(7) ?
C24 C25 . 1.549(7) ?
C24 P1 . 1.874(5) ?
C28 C29 . 1.403(6) ?
C28 C33 . 1.411(6) ?
C28 N3 . 1.444(5) ?
C29 C30 . 1.391(6) ?
C29 C37 . 1.525(6) ?
C30 C31 . 1.374(7) ?
C31 C32 . 1.378(7) ?
C32 C33 . 1.386(6) ?
C33 C34 . 1.522(7) ?
C34 C36 . 1.517(7) ?
C34 C35 . 1.535(6) ?
C37 C38 . 1.537(6) ?
C37 C39 . 1.540(7) ?
C40 N4 . 1.309(5) ?
C40 N3 . 1.376(5) ?
C40 C41 . 1.506(6) ?
C41 C42 . 1.380(6) ?
C41 C46 . 1.415(6) ?
C42 C43 . 1.387(6) ?
C43 C44 . 1.386(7) ?
C44 C45 . 1.386(8) ?
C45 C46 . 1.372(7) ?
C47 C50 . 1.533(6) ?
C47 C49 . 1.539(6) ?
C47 C48 . 1.540(6) ?
C47 P2 . 1.867(5) ?
C51 C53 . 1.528(7) ?
C51 C52 . 1.537(6) ?
C51 C54 . 1.537(6) ?
C51 P2 . 1.873(5) ?
C55 O1 . 1.421(7) ?
C55 C56 . 1.536(8) ?
C56 C57 . 1.516(8) ?
C57 C58 . 1.482(8) ?
C58 O1 . 1.425(7) ?
O2 C62 . 1.383(10) ?
O2 C59 . 1.412(9) ?
C59 C60 . 1.471(12) ?
C60 C61 . 1.503(15) ?
C61 C62 . 1.463(12) ?
O2A C62A . 1.387(13) ?
O2A C59A . 1.403(12) ?
C59A C60A . 1.472(14) ?
C60A C61A . 1.505(19) ?
C61A C62A . 1.471(14) ?
B1 N1 . 1.550(6) ?
B1 Cl1 . 1.900(5) ?
B1 P1 . 2.018(5) ?
B1 Si1 . 2.080(6) ?
B2 N3 . 1.546(6) ?
B2 Cl6 . 1.898(5) ?
B2 P2 . 2.025(5) ?
B2 Si2 . 2.085(5) ?
Cl2 Si1 . 2.1008(16) ?
Cl3 Si1 . 2.0837(15) ?
Cl4 Si2 . 2.1043(16) ?
Cl5 Si2 . 2.0738(15) ?
N2 P1 . 1.674(4) ?
N4 P2 . 1.672(4) ?
Si1 Si2 . 2.4114(16) ?

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
C2 C1 C6 . . 121.6(4) ?
C2 C1 N1 . . 117.8(4) ?
C6 C1 N1 . . 120.4(4) ?
C3 C2 C1 . . 118.0(4) ?
C3 C2 C10 . . 119.8(4) ?
C1 C2 C10 . . 122.2(4) ?
C4 C3 C2 . . 121.4(5) ?
C5 C4 C3 . . 119.7(4) ?
C4 C5 C6 . . 121.8(4) ?
C5 C6 C1 . . 117.6(4) ?
C5 C6 C7 . . 117.5(4) ?
C1 C6 C7 . . 125.0(4) ?
C6 C7 C9 . . 112.1(4) ?
C6 C7 C8 . . 111.7(4) ?
C9 C7 C8 . . 108.7(4) ?
C2 C10 C11 . . 114.0(4) ?
C2 C10 C12 . . 111.6(4) ?
C11 C10 C12 . . 109.1(4) ?
N2 C13 N1 . . 121.1(4) ?
N2 C13 C14 . . 114.8(4) ?
N1 C13 C14 . . 124.1(4) ?
C19 C14 C15 . . 118.2(4) ?
C19 C14 C13 . . 115.3(4) ?
C15 C14 C13 . . 126.3(5) ?
C16 C15 C14 . . 120.3(5) ?
C17 C16 C15 . . 120.6(5) ?
C16 C17 C18 . . 119.6(5) ?
C17 C18 C19 . . 120.2(6) ?
C18 C19 C14 . . 121.1(5) ?
C23 C20 C22 . . 108.7(4) ?
C23 C20 C21 . . 111.0(4) ?
C22 C20 C21 . . 106.8(4) ?
C23 C20 P1 . . 110.2(3) ?
C22 C20 P1 . . 111.4(3) ?
C21 C20 P1 . . 108.7(3) ?
C26 C24 C27 . . 110.9(4) ?
C26 C24 C25 . . 110.0(4) ?
C27 C24 C25 . . 106.9(4) ?
C26 C24 P1 . . 111.7(3) ?
C27 C24 P1 . . 112.2(4) ?
C25 C24 P1 . . 104.8(3) ?
C29 C28 C33 . . 121.1(4) ?
C29 C28 N3 . . 121.2(4) ?
C33 C28 N3 . . 117.6(4) ?
C30 C29 C28 . . 117.4(4) ?
C30 C29 C37 . . 117.6(4) ?
C28 C29 C37 . . 124.9(4) ?
C31 C30 C29 . . 122.3(4) ?
C30 C31 C32 . . 119.4(4) ?
C31 C32 C33 . . 121.3(4) ?
C32 C33 C28 . . 118.4(4) ?
C32 C33 C34 . . 119.8(4) ?
C28 C33 C34 . . 121.7(4) ?
C36 C34 C33 . . 111.9(4) ?
C36 C34 C35 . . 108.8(4) ?
C33 C34 C35 . . 113.5(4) ?
C29 C37 C38 . . 111.6(4) ?
C29 C37 C39 . . 111.0(4) ?
C38 C37 C39 . . 108.4(4) ?
N4 C40 N3 . . 121.9(4) ?
N4 C40 C41 . . 115.6(4) ?
N3 C40 C41 . . 122.5(4) ?
C42 C41 C46 . . 118.4(4) ?
C42 C41 C40 . . 126.4(4) ?
C46 C41 C40 . . 115.2(4) ?
C41 C42 C43 . . 120.7(4) ?
C44 C43 C42 . . 120.6(5) ?
C43 C44 C45 . . 119.1(4) ?
C46 C45 C44 . . 120.8(5) ?
C45 C46 C41 . . 120.3(5) ?
C50 C47 C49 . . 108.2(4) ?
C50 C47 C48 . . 110.9(4) ?
C49 C47 C48 . . 107.6(4) ?
C50 C47 P2 . . 109.9(3) ?
C49 C47 P2 . . 112.6(3) ?
C48 C47 P2 . . 107.6(3) ?
C53 C51 C52 . . 106.3(4) ?
C53 C51 C54 . . 110.1(4) ?
C52 C51 C54 . . 110.7(4) ?
C53 C51 P2 . . 106.0(3) ?
C52 C51 P2 . . 111.6(3) ?
C54 C51 P2 . . 111.7(3) ?
O1 C55 C56 . . 106.9(4) ?
C57 C56 C55 . . 103.1(5) ?
C58 C57 C56 . . 102.5(5) ?
O1 C58 C57 . . 104.2(5) ?
C62 O2 C59 . . 107.2(8) ?
O2 C59 C60 . . 107.9(8) ?
C59 C60 C61 . . 103.5(8) ?
C62 C61 C60 . . 103.7(8) ?
O2 C62 C61 . . 105.0(8) ?
C62A O2A C59A . . 109.5(13) ?
O2A C59A C60A . . 106.4(12) ?
C59A C60A C61A . . 102.4(12) ?
C62A C61A C60A . . 101.0(12) ?
O2A C62A C61A . . 107.4(12) ?
N1 B1 Cl1 . . 109.9(3) ?
N1 B1 P1 . . 95.5(3) ?
Cl1 B1 P1 . . 109.0(3) ?
N1 B1 Si1 . . 128.6(3) ?
Cl1 B1 Si1 . . 92.6(2) ?
P1 B1 Si1 . . 120.6(2) ?
N3 B2 Cl6 . . 109.4(3) ?
N3 B2 P2 . . 95.8(3) ?
Cl6 B2 P2 . . 108.8(2) ?
N3 B2 Si2 . . 127.8(3) ?
Cl6 B2 Si2 . . 93.4(2) ?
P2 B2 Si2 . . 120.9(2) ?
C13 N1 C1 . . 119.6(3) ?
C13 N1 B1 . . 115.3(4) ?
C1 N1 B1 . . 123.7(3) ?
C13 N2 P1 . . 111.1(3) ?
C40 N3 C28 . . 121.6(3) ?
C40 N3 B2 . . 114.4(3) ?
C28 N3 B2 . . 122.3(3) ?
C40 N4 P2 . . 111.2(3) ?
N2 P1 C20 . . 105.7(2) ?
N2 P1 C24 . . 103.7(2) ?
C20 P1 C24 . . 113.5(2) ?
N2 P1 B1 . . 95.58(19) ?
C20 P1 B1 . . 117.5(2) ?
C24 P1 B1 . . 117.1(2) ?
N4 P2 C47 . . 106.63(19) ?
N4 P2 C51 . . 103.4(2) ?
C47 P2 C51 . . 113.4(2) ?
N4 P2 B2 . . 94.82(19) ?
C47 P2 B2 . . 117.3(2) ?
C51 P2 B2 . . 117.6(2) ?
B1 Si1 Cl3 . . 105.60(15) ?
B1 Si1 Cl2 . . 118.74(15) ?
Cl3 Si1 Cl2 . . 100.88(6) ?
B1 Si1 Si2 . . 120.34(15) ?
Cl3 Si1 Si2 . . 104.81(6) ?
Cl2 Si1 Si2 . . 103.96(7) ?
Cl5 Si2 B2 . . 105.36(14) ?
Cl5 Si2 Cl4 . . 100.16(7) ?
B2 Si2 Cl4 . . 118.87(16) ?
Cl5 Si2 Si1 . . 104.11(6) ?
B2 Si2 Si1 . . 121.27(14) ?
Cl4 Si2 Si1 . . 104.10(6) ?
C55 O1 C58 . . 105.6(4) ?

