# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2075596'
loop_
_audit_author_name
_audit_author_address
'Shenglai Yao'
;Technische Universitaet Berlin
Germany
;
_audit_update_record             
;
2021-04-06 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;

__audit_creation_method          'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H60 B10 N4 O2.50 P Si'
_chemical_formula_weight         671.97

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

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

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

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

_cell_length_a                   33.1770(9)
_cell_length_b                   10.4724(3)
_cell_length_c                   22.8239(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.412(3)
_cell_angle_gamma                90
_cell_volume                     7799.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4207
_cell_measurement_theta_min      3.9020
_cell_measurement_theta_max      59.2030

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_F_000             2888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.166
_shelx_estimated_absorpt_T_min   0.835
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_T_min  0.57714
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53977
_diffrn_reflns_av_unetI/netI     0.1109
_diffrn_reflns_av_R_equivalents  0.1289
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.708
_diffrn_reflns_theta_max         67.499
_diffrn_reflns_theta_full        67.499
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14060
_reflns_number_gt                7877
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0587P)²+1.1114P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14060
_refine_ls_number_parameters     882
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_ref         0.1823
_refine_ls_wR_factor_gt          0.1418
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.22298(3) 0.15279(10) 0.02943(5) 0.0323(2) Uani 1 1 d . . . . .
Si1 Si 0.14809(3) 0.30896(11) -0.10786(5) 0.0355(3) Uani 1 1 d . . . . .
N4 N 0.23207(9) 0.2488(3) 0.08800(13) 0.0317(7) Uani 1 1 d . . . . .
N1 N 0.12088(10) 0.2507(3) -0.17928(15) 0.0358(8) Uani 1 1 d . . . . .
O2 O 0.23664(9) 0.1844(3) -0.02596(13) 0.0453(7) Uani 1 1 d . . . . .
N2 N 0.10478(10) 0.4142(3) -0.13148(15) 0.0389(8) Uani 1 1 d . . . . .
O1 O 0.19117(9) 0.3636(3) -0.10255(13) 0.0538(9) Uani 1 1 d . . . . .
N3 N 0.24044(10) 0.0203(3) 0.06292(14) 0.0367(8) Uani 1 1 d . . . . .
C25 C 0.22504(13) 0.4550(4) 0.03303(19) 0.0408(10) Uani 1 1 d . . . . .
H15A H 0.224160 0.402703 -0.002787 0.061 Uiso 1 1 calc R U . . .
H15B H 0.239323 0.535308 0.028480 0.061 Uiso 1 1 calc R U . . .
H15C H 0.197033 0.473391 0.038669 0.061 Uiso 1 1 calc R U . . .
C1 C 0.13187(11) 0.2018(4) -0.04661(18) 0.0342(9) Uani 1 1 d . . . . .
C24 C 0.24771(13) 0.3830(4) 0.08692(18) 0.0371(10) Uani 1 1 d . . . . .
C3 C 0.09449(12) 0.3482(4) -0.18197(18) 0.0376(10) Uani 1 1 d . . . . .
C2 C 0.16519(12) 0.1317(4) 0.01406(17) 0.0352(9) Uani 1 1 d . . . . .
C18 C 0.24486(13) 0.0322(4) 0.12822(17) 0.0398(10) Uani 1 1 d . . . . .
H26A H 0.270181 -0.011112 0.148150 0.048 Uiso 1 1 calc R U . . .
H26B H 0.221164 -0.007487 0.142040 0.048 Uiso 1 1 calc R U . . .
B1 B 0.13359(14) 0.2564(5) 0.0253(2) 0.0365(11) Uani 1 1 d . . . . .
H33 H 0.145796 0.353236 0.039806 0.044 Uiso 1 1 calc R U . . .
C20 C 0.26344(13) -0.0837(4) 0.03820(19) 0.0439(11) Uani 1 1 d . . . . .
C19 C 0.24692(14) 0.1762(4) 0.14299(18) 0.0391(10) Uani 1 1 d . . . . .
H36A H 0.229705 0.195294 0.173087 0.047 Uiso 1 1 calc R U . . .
H36B H 0.275504 0.200921 0.159594 0.047 Uiso 1 1 calc R U . . .
B3 B 0.09178(14) 0.1004(5) -0.0688(2) 0.0419(12) Uani 1 1 d . . . . .
H38 H 0.075565 0.093252 -0.116190 0.050 Uiso 1 1 calc R U . . .
C10 C 0.12726(13) 0.1574(4) -0.22693(19) 0.0439(11) Uani 1 1 d . . . . .
C27 C 0.29323(13) 0.3824(5) 0.0834(2) 0.0545(13) Uani 1 1 d . . . . .
H43A H 0.308697 0.340495 0.118818 0.082 Uiso 1 1 calc R U . . .
H43B H 0.302879 0.470522 0.081405 0.082 Uiso 1 1 calc R U . . .
H43C H 0.297338 0.335985 0.047655 0.082 Uiso 1 1 calc R U . . .
C4 C 0.05835(13) 0.3722(5) -0.2296(2) 0.0452(11) Uani 1 1 d . . . . .
C14 C 0.09508(13) 0.5493(4) -0.1180(2) 0.0442(11) Uani 1 1 d . . . . .
C5 C 0.05999(15) 0.4369(5) -0.2822(2) 0.0564(13) Uani 1 1 d . . . . .
H47 H 0.085164 0.471950 -0.288973 0.068 Uiso 1 1 calc R U . . .
C22 C 0.30843(13) -0.0464(5) 0.0452(2) 0.0491(12) Uani 1 1 d . . . . .
H48A H 0.310781 0.034627 0.024589 0.074 Uiso 1 1 calc R U . . .
H48B H 0.323417 -0.113028 0.027971 0.074 Uiso 1 1 calc R U . . .
H48C H 0.320043 -0.036633 0.087618 0.074 Uiso 1 1 calc R U . . .
C21 C 0.25895(14) -0.2067(4) 0.0723(2) 0.0544(13) Uani 1 1 d . . . . .
H50A H 0.272450 -0.196482 0.113949 0.082 Uiso 1 1 calc R U . . .
H50B H 0.271717 -0.277364 0.054276 0.082 Uiso 1 1 calc R U . . .
H50C H 0.229811 -0.225111 0.070691 0.082 Uiso 1 1 calc R U . . .
C23 C 0.24578(16) -0.1070(5) -0.0273(2) 0.0609(14) Uani 1 1 d . . . . .
H51A H 0.217130 -0.134084 -0.031410 0.091 Uiso 1 1 calc R U . . .
H51B H 0.261620 -0.173925 -0.042882 0.091 Uiso 1 1 calc R U . . .
H51C H 0.247229 -0.028006 -0.049877 0.091 Uiso 1 1 calc R U . . .
B6 B 0.14592(16) -0.0145(5) 0.0293(2) 0.0409(12) Uani 1 1 d . . . . .
H55 H 0.165626 -0.097662 0.047080 0.049 Uiso 1 1 calc R U . . .
B4 B 0.14257(15) 0.0400(5) -0.0457(2) 0.0371(11) Uani 1 1 d . . . . .
H57 H 0.160614 -0.004736 -0.077291 0.045 Uiso 1 1 calc R U . . .
C15 C 0.11006(14) 0.6378(4) -0.1629(2) 0.0525(12) Uani 1 1 d . . . . .
H58A H 0.139171 0.621632 -0.162846 0.079 Uiso 1 1 calc R U . . .
H58B H 0.106346 0.726881 -0.151929 0.079 Uiso 1 1 calc R U . . .
H58C H 0.094266 0.621459 -0.202833 0.079 Uiso 1 1 calc R U . . .
B5 B 0.14046(15) 0.1211(5) 0.0734(2) 0.0394(11) Uani 1 1 d . . . . .
H61 H 0.156611 0.128723 0.120764 0.047 Uiso 1 1 calc R U . . .
B9 B 0.09088(16) 0.1842(5) 0.0506(2) 0.0440(12) Uani 1 1 d . . . . .
H62 H 0.074362 0.233812 0.082776 0.053 Uiso 1 1 calc R U . . .
B8 B 0.06519(16) 0.0853(5) -0.0081(3) 0.0469(13) Uani 1 1 d . . . . .
H63 H 0.031340 0.068317 -0.014852 0.056 Uiso 1 1 calc R U . . .
B2 B 0.08601(14) 0.2347(5) -0.0247(2) 0.0411(12) Uani 1 1 d . . . . .
H64 H 0.065960 0.317268 -0.042285 0.049 Uiso 1 1 calc R U . . .
C16 C 0.04953(14) 0.5671(5) -0.1190(2) 0.0558(13) Uani 1 1 d . . . . .
H67A H 0.034431 0.552840 -0.159494 0.084 Uiso 1 1 calc R U . . .
H67B H 0.044458 0.654220 -0.106392 0.084 Uiso 1 1 calc R U . . .
H67C H 0.040320 0.505855 -0.091761 0.084 Uiso 1 1 calc R U . . .
B10 B 0.09831(16) 0.0153(5) 0.0516(2) 0.0444(13) Uani 1 1 d . . . . .
H73 H 0.086321 -0.047815 0.084152 0.053 Uiso 1 1 calc R U . . .
C8 C -0.01366(16) 0.3367(6) -0.2622(3) 0.0720(17) Uani 1 1 d . . . . .
H74 H -0.039090 0.304052 -0.255260 0.086 Uiso 1 1 calc R U . . .
C7 C -0.01147(18) 0.3989(6) -0.3152(3) 0.0763(18) Uani 1 1 d . . . . .
H77 H -0.035293 0.406165 -0.345166 0.092 Uiso 1 1 calc R U . . .
C9 C 0.02117(13) 0.3227(5) -0.2199(2) 0.0542(13) Uani 1 1 d . . . . .
H80 H 0.019888 0.278939 -0.183821 0.065 Uiso 1 1 calc R U . . .
C26 C 0.24085(17) 0.4510(4) 0.1435(2) 0.0591(14) Uani 1 1 d . . . . .
H81A H 0.211555 0.450613 0.145315 0.089 Uiso 1 1 calc R U . . .
H81B H 0.250525 0.539370 0.143154 0.089 Uiso 1 1 calc R U . . .
H81C H 0.256065 0.406669 0.178466 0.089 Uiso 1 1 calc R U . . .
C17 C 0.11973(16) 0.5752(5) -0.0554(2) 0.0617(14) Uani 1 1 d . . . . .
H82A H 0.109654 0.520144 -0.026488 0.093 Uiso 1 1 calc R U . . .
H82B H 0.116499 0.664894 -0.044925 0.093 Uiso 1 1 calc R U . . .
H82C H 0.148770 0.557125 -0.054955 0.093 Uiso 1 1 calc R U . . .
B7 B 0.09971(16) -0.0355(5) -0.0221(2) 0.0474(13) Uani 1 1 d . . . . .
H83 H 0.088924 -0.132520 -0.038719 0.057 Uiso 1 1 calc R U . . .
C6 C 0.02495(18) 0.4501(6) -0.3246(2) 0.0717(17) Uani 1 1 d . . . . .
H84 H 0.025993 0.494837 -0.360540 0.086 Uiso 1 1 calc R U . . .
C11 C 0.15492(19) 0.0549(5) -0.1980(2) 0.0789(19) Uani 1 1 d . . . . .
H85A H 0.180170 0.093131 -0.176103 0.118 Uiso 1 1 calc R U . . .
H85B H 0.161613 -0.003195 -0.228507 0.118 Uiso 1 1 calc R U . . .
H85C H 0.141203 0.007186 -0.170291 0.118 Uiso 1 1 calc R U . . .
C12 C 0.14683(18) 0.2286(6) -0.2725(2) 0.0730(17) Uani 1 1 d . . . . .
H86A H 0.173556 0.262021 -0.253343 0.110 Uiso 1 1 calc R U . . .
H86B H 0.129069 0.299560 -0.289000 0.110 Uiso 1 1 calc R U . . .
H86C H 0.150482 0.170180 -0.304708 0.110 Uiso 1 1 calc R U . . .
C13 C 0.08649(17) 0.0990(6) -0.2590(3) 0.0830(19) Uani 1 1 d . . . . .
H87A H 0.092202 0.025536 -0.282779 0.125 Uiso 1 1 calc R U . . .
H87B H 0.071058 0.163241 -0.285121 0.125 Uiso 1 1 calc R U . . .
H87C H 0.070325 0.071157 -0.229366 0.125 Uiso 1 1 calc R U . . .
Si2 Si 0.37691(3) 0.87562(11) 0.21063(5) 0.0325(3) Uani 1 1 d . . . . .
P2 P 0.31630(3) 1.03076(11) 0.31949(5) 0.0367(3) Uani 1 1 d . . . . .
N5 N 0.41085(10) 0.9722(3) 0.17379(14) 0.0323(7) Uani 1 1 d . . . . .
O4 O 0.31292(9) 1.0627(3) 0.25638(13) 0.0442(7) Uani 1 1 d . . . . .
O3 O 0.33174(8) 0.8550(3) 0.18467(12) 0.0414(7) Uani 1 1 d . . . . .
N6 N 0.41265(9) 0.7695(3) 0.18415(14) 0.0313(7) Uani 1 1 d . . . . .
C30 C 0.42991(11) 0.8669(4) 0.16025(16) 0.0308(9) Uani 1 1 d . . . . .
N7 N 0.28328(10) 0.9317(4) 0.34367(15) 0.0405(9) Uani 1 1 d . . . . .
C31 C 0.46599(11) 0.8626(4) 0.12969(17) 0.0302(8) Uani 1 1 d . . . . .
C41 C 0.40874(12) 0.6327(4) 0.16383(19) 0.0362(9) Uani 1 1 d . . . . .
C36 C 0.50457(12) 0.8734(4) 0.1644(2) 0.0389(10) Uani 1 1 d . . . . .
H16 H 0.507390 0.878303 0.206493 0.047 Uiso 1 1 calc R U . . .
N8 N 0.31472(11) 1.1482(4) 0.36620(15) 0.0442(9) Uani 1 1 d . . . . .
C28 C 0.39606(11) 0.8886(4) 0.29576(18) 0.0342(9) Uani 1 1 d . . . . .
C37 C 0.41719(12) 1.1096(4) 0.15849(19) 0.0362(9) Uani 1 1 d . . . . .
C32 C 0.46203(13) 0.8538(4) 0.06818(19) 0.0415(10) Uani 1 1 d . . . . .
H23 H 0.435634 0.846886 0.043990 0.050 Uiso 1 1 calc R U . . .
C35 C 0.53916(13) 0.8772(4) 0.1383(2) 0.0519(13) Uani 1 1 d . . . . .
H24 H 0.565582 0.886041 0.162233 0.062 Uiso 1 1 calc R U . . .
B14 B 0.41062(14) 1.0321(5) 0.3301(2) 0.0356(11) Uani 1 1 d . . . . .
H27 H 0.408555 1.124585 0.305038 0.043 Uiso 1 1 calc R U . . .
C29 C 0.36814(12) 0.9543(4) 0.34556(18) 0.0367(10) Uani 1 1 d . . . . .
C40 C 0.45625(13) 1.1626(4) 0.19729(19) 0.0428(10) Uani 1 1 d . . . . .
H29A H 0.455029 1.149041 0.239415 0.064 Uiso 1 1 calc R U . . .
H29B H 0.458442 1.254158 0.189654 0.064 Uiso 1 1 calc R U . . .
H29C H 0.480224 1.118309 0.187553 0.064 Uiso 1 1 calc R U . . .
B11 B 0.37354(15) 0.7910(5) 0.3416(2) 0.0379(11) Uani 1 1 d . . . . .
H30 H 0.347422 0.725434 0.324297 0.046 Uiso 1 1 calc R U . . .
C51 C 0.24817(12) 0.8709(4) 0.30291(19) 0.0410(10) Uani 1 1 d . . . . .
C45 C 0.29893(14) 1.1004(5) 0.4188(2) 0.0518(12) Uani 1 1 d . . . . .
H32A H 0.281359 1.165858 0.432870 0.062 Uiso 1 1 calc R U . . .
H32B H 0.321997 1.081093 0.451629 0.062 Uiso 1 1 calc R U . . .
B13 B 0.44730(14) 0.9130(5) 0.3218(2) 0.0374(11) Uani 1 1 d . . . . .
H34 H 0.470217 0.926688 0.291825 0.045 Uiso 1 1 calc R U . . .
B19 B 0.45107(15) 0.9968(5) 0.3900(2) 0.0394(12) Uani 1 1 d . . . . .
H39 H 0.476436 1.066409 0.405297 0.047 Uiso 1 1 calc R U . . .
C46 C 0.27415(13) 0.9796(5) 0.40032(19) 0.0487(12) Uani 1 1 d . . . . .
H40A H 0.281069 0.913571 0.431545 0.058 Uiso 1 1 calc R U . . .
H40B H 0.244523 0.998685 0.395836 0.058 Uiso 1 1 calc R U . . .
B17 B 0.41371(15) 0.7516(5) 0.4021(2) 0.0441(13) Uani 1 1 d . . . . .
H42 H 0.414237 0.657442 0.425539 0.053 Uiso 1 1 calc R U . . .
C39 C 0.41894(15) 1.1255(4) 0.09201(19) 0.0497(12) Uani 1 1 d . . . . .
H45A H 0.445075 1.092305 0.084201 0.075 Uiso 1 1 calc R U . . .
H45B H 0.416545 1.216183 0.081390 0.075 Uiso 1 1 calc R U . . .
H45C H 0.396299 1.078093 0.068077 0.075 Uiso 1 1 calc R U . . .
C44 C 0.37972(14) 0.5670(4) 0.1993(2) 0.0491(12) Uani 1 1 d . . . . .
H49A H 0.392369 0.564724 0.241538 0.074 Uiso 1 1 calc R U . . .
H49B H 0.374284 0.479644 0.184596 0.074 Uiso 1 1 calc R U . . .
H49C H 0.353896 0.614613 0.194459 0.074 Uiso 1 1 calc R U . . .
B12 B 0.42475(14) 0.7634(5) 0.3295(2) 0.0392(11) Uani 1 1 d . . . . .
H52 H 0.432800 0.677225 0.304934 0.047 Uiso 1 1 calc R U . . .
C54 C 0.26324(13) 0.7946(4) 0.2547(2) 0.0468(11) Uani 1 1 d . . . . .
H53A H 0.280321 0.849077 0.234289 0.070 Uiso 1 1 calc R U . . .
H53B H 0.239707 0.763571 0.225986 0.070 Uiso 1 1 calc R U . . .
H53C H 0.279430 0.721720 0.272785 0.070 Uiso 1 1 calc R U . . .
C34 C 0.53479(15) 0.8678(5) 0.0767(2) 0.0536(13) Uani 1 1 d . . . . .
H54 H 0.558330 0.870041 0.058458 0.064 Uiso 1 1 calc R U . . .
B15 B 0.40109(15) 1.0224(5) 0.4040(2) 0.0400(11) Uani 1 1 d . . . . .
H56 H 0.393380 1.108734 0.428803 0.048 Uiso 1 1 calc R U . . .
C33 C 0.49658(14) 0.8552(4) 0.0423(2) 0.0471(11) Uani 1 1 d . . . . .
H59 H 0.493862 0.847470 0.000283 0.057 Uiso 1 1 calc R U . . .
C52 C 0.21725(13) 0.9733(5) 0.2760(2) 0.0494(12) Uani 1 1 d . . . . .
H60A H 0.208281 1.021564 0.308160 0.074 Uiso 1 1 calc R U . . .
H60B H 0.193500 0.932268 0.251447 0.074 Uiso 1 1 calc R U . . .
H60C H 0.230192 1.031418 0.251349 0.074 Uiso 1 1 calc R U . . .
C38 C 0.37914(13) 1.1795(4) 0.1707(2) 0.0466(11) Uani 1 1 d . . . . .
H65A H 0.354686 1.143530 0.145584 0.070 Uiso 1 1 calc R U . . .
H65B H 0.381279 1.270440 0.161521 0.070 Uiso 1 1 calc R U . . .
H65C H 0.377065 1.169490 0.212707 0.070 Uiso 1 1 calc R U . . .
B16 B 0.37788(15) 0.8717(5) 0.4112(2) 0.0416(12) Uani 1 1 d . . . . .
H66 H 0.354719 0.857570 0.440740 0.050 Uiso 1 1 calc R U . . .
C53 C 0.22708(14) 0.7759(5) 0.3393(2) 0.0575(14) Uani 1 1 d . . . . .
H68A H 0.247089 0.712506 0.357914 0.086 Uiso 1 1 calc R U . . .
H68B H 0.204693 0.732644 0.312761 0.086 Uiso 1 1 calc R U . . .
H68C H 0.216067 0.822166 0.370198 0.086 Uiso 1 1 calc R U . . .
B18 B 0.45969(16) 0.8290(5) 0.3902(2) 0.0429(12) Uani 1 1 d . . . . .
H69 H 0.490793 0.787024 0.406074 0.051 Uiso 1 1 calc R U . . .
C42 C 0.38959(15) 0.6276(5) 0.0979(2) 0.0563(13) Uani 1 1 d . . . . .
H70A H 0.363849 0.675773 0.091156 0.084 Uiso 1 1 calc R U . . .
H70B H 0.384098 0.538525 0.085869 0.084 Uiso 1 1 calc R U . . .
H70C H 0.408520 0.665159 0.074363 0.084 Uiso 1 1 calc R U . . .
C47 C 0.31354(14) 1.2890(5) 0.3537(2) 0.0509(12) Uani 1 1 d . . . . .
B20 B 0.43090(15) 0.8957(5) 0.4408(2) 0.0446(13) Uani 1 1 d . . . . .
H72 H 0.442998 0.897299 0.489942 0.054 Uiso 1 1 calc R U . . .
C43 C 0.45072(14) 0.5684(4) 0.1763(3) 0.0610(15) Uani 1 1 d . . . . .
H75A H 0.469583 0.614493 0.155420 0.091 Uiso 1 1 calc R U . . .
H75B H 0.448144 0.479814 0.162366 0.091 Uiso 1 1 calc R U . . .
H75C H 0.461390 0.569741 0.219279 0.091 Uiso 1 1 calc R U . . .
C50 C 0.33830(15) 1.3222(5) 0.3057(2) 0.0631(15) Uani 1 1 d . . . . .
H76A H 0.366863 1.296079 0.318875 0.095 Uiso 1 1 calc R U . . .
H76B H 0.337135 1.414575 0.298660 0.095 Uiso 1 1 calc R U . . .
H76C H 0.326830 1.277422 0.268769 0.095 Uiso 1 1 calc R U . . .
C48 C 0.26923(15) 1.3301(5) 0.3340(2) 0.0620(14) Uani 1 1 d . . . . .
H78A H 0.257700 1.287446 0.296493 0.093 Uiso 1 1 calc R U . . .
H78B H 0.268055 1.422823 0.328175 0.093 Uiso 1 1 calc R U . . .
H78C H 0.253367 1.306498 0.364648 0.093 Uiso 1 1 calc R U . . .
C49 C 0.33242(18) 1.3579(6) 0.4110(3) 0.0826(19) Uani 1 1 d . . . . .
H79A H 0.316201 1.340027 0.441890 0.124 Uiso 1 1 calc R U . . .
H79B H 0.332622 1.450063 0.403589 0.124 Uiso 1 1 calc R U . . .
H79C H 0.360568 1.327857 0.424193 0.124 Uiso 1 1 calc R U . . .
O5 O 0.08474(12) 0.6501(5) 0.13708(18) 0.0909(14) Uani 1 1 d . . . . .
C57 C 0.05424(19) 0.5824(7) 0.0957(3) 0.104(3) Uani 1 1 d . . . . .
H88A H 0.034854 0.540083 0.117724 0.125 Uiso 1 1 calc R U . . .
H88B H 0.067741 0.515330 0.075525 0.125 Uiso 1 1 calc R U . . .
C55 C 0.12082(16) 0.6652(6) 0.1162(3) 0.0715(16) Uani 1 1 d . . . . .
H89A H 0.115885 0.714524 0.078550 0.086 Uiso 1 1 calc R U . . .
H89B H 0.132123 0.580786 0.108235 0.086 Uiso 1 1 calc R U . . .
C56 C 0.15034(18) 0.7347(7) 0.1623(3) 0.096(2) Uani 1 1 d . . . . .
H90A H 0.138277 0.816050 0.171491 0.144 Uiso 1 1 calc R U . . .
H90B H 0.175714 0.750999 0.147257 0.144 Uiso 1 1 calc R U . . .
H90C H 0.156440 0.682653 0.198528 0.144 Uiso 1 1 calc R U . . .
C58 C 0.03143(17) 0.6691(7) 0.0506(3) 0.095(2) Uani 1 1 d . . . . .
H91A H 0.019016 0.737679 0.070578 0.143 Uiso 1 1 calc R U . . .
H91B H 0.009863 0.621241 0.024691 0.143 Uiso 1 1 calc R U . . .
H91C H 0.050230 0.705977 0.026690 0.143 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O2 1.456(3) . ?
P1 N3 1.638(3) . ?
P1 N4 1.656(3) . ?
P1 C2 1.899(4) . ?
Si1 O1 1.524(3) . ?
Si1 N2 1.814(3) . ?
Si1 N1 1.820(3) . ?
Si1 C1 1.943(4) . ?
N4 C19 1.474(5) . ?
N4 C24 1.500(5) . ?
N1 C3 1.339(5) . ?
N1 C10 1.505(5) . ?
N2 C3 1.335(5) . ?
N2 C14 1.495(5) . ?
N3 C18 1.476(5) . ?
N3 C20 1.498(5) . ?
C25 C24 1.521(5) . ?
C1 B3 1.706(6) . ?
C1 B2 1.720(6) . ?
C1 B1 1.728(6) . ?
C1 B4 1.731(6) . ?
C1 C2 1.768(5) . ?
C24 C27 1.527(6) . ?
C24 C26 1.528(6) . ?
C3 C4 1.487(6) . ?
C2 B5 1.708(6) . ?
C2 B6 1.719(6) . ?
C2 B1 1.722(6) . ?
C2 B4 1.725(6) . ?
C18 C19 1.544(5) . ?
B1 B5 1.782(7) . ?
B1 B2 1.787(7) . ?
B1 B9 1.792(6) . ?
C20 C22 1.523(6) . ?
C20 C23 1.525(6) . ?
C20 C21 1.526(6) . ?
B3 B2 1.761(7) . ?
B3 B7 1.769(7) . ?
B3 B8 1.778(7) . ?
B3 B4 1.788(7) . ?
C10 C11 1.487(6) . ?
C10 C12 1.518(6) . ?
C10 C13 1.543(7) . ?
C4 C5 1.388(6) . ?
C4 C9 1.393(6) . ?
C14 C16 1.519(6) . ?
C14 C15 1.531(6) . ?
C14 C17 1.536(6) . ?
C5 C6 1.379(7) . ?
B6 B7 1.767(7) . ?
B6 B5 1.769(7) . ?
B6 B10 1.773(7) . ?
B6 B4 1.787(7) . ?
B4 B7 1.792(7) . ?
B5 B9 1.762(7) . ?
B5 B10 1.783(7) . ?
B9 B2 1.777(7) . ?
B9 B8 1.784(8) . ?
B9 B10 1.786(7) . ?
B8 B10 1.749(7) . ?
B8 B7 1.774(8) . ?
B8 B2 1.779(7) . ?
B10 B7 1.773(8) . ?
C8 C9 1.374(7) . ?
C8 C7 1.387(8) . ?
C7 C6 1.374(8) . ?
Si2 O3 1.524(3) . ?
Si2 N6 1.807(3) . ?
Si2 N5 1.828(3) . ?
Si2 C28 1.937(4) . ?
P2 O4 1.463(3) . ?
P2 N8 1.634(4) . ?
P2 N7 1.673(3) . ?
P2 C29 1.893(4) . ?
N5 C30 1.335(5) . ?
N5 C37 1.504(5) . ?
N6 C30 1.334(5) . ?
N6 C41 1.504(5) . ?
C30 C31 1.491(5) . ?
N7 C46 1.469(5) . ?
N7 C51 1.495(5) . ?
C31 C36 1.383(5) . ?
C31 C32 1.389(5) . ?
C41 C42 1.524(6) . ?
C41 C43 1.527(6) . ?
C41 C44 1.528(5) . ?
C36 C35 1.386(5) . ?
N8 C45 1.481(5) . ?
N8 C47 1.502(6) . ?
C28 B13 1.716(6) . ?
C28 B12 1.718(6) . ?
C28 B14 1.723(6) . ?
C28 B11 1.726(6) . ?
C28 C29 1.733(5) . ?
C37 C38 1.528(5) . ?
C37 C40 1.535(6) . ?
C37 C39 1.538(6) . ?
C32 C33 1.381(5) . ?
C35 C34 1.390(7) . ?
B14 C29 1.719(6) . ?
B14 B19 1.774(7) . ?
B14 B15 1.776(7) . ?
B14 B13 1.777(6) . ?
C29 B16 1.709(6) . ?
C29 B15 1.720(6) . ?
C29 B11 1.724(7) . ?
B11 B16 1.782(7) . ?
B11 B17 1.786(7) . ?
B11 B12 1.793(6) . ?
C51 C54 1.515(6) . ?
C51 C52 1.533(6) . ?
C51 C53 1.542(6) . ?
C45 C46 1.526(7) . ?
B13 B12 1.759(7) . ?
B13 B19 1.773(7) . ?
B13 B18 1.774(7) . ?
B19 B15 1.765(6) . ?
B19 B18 1.781(7) . ?
B19 B20 1.787(7) . ?
B17 B12 1.765(7) . ?
B17 B16 1.769(7) . ?
B17 B20 1.790(8) . ?
B17 B18 1.791(7) . ?
B12 B18 1.776(7) . ?
C34 C33 1.372(6) . ?
B15 B20 1.773(7) . ?
B15 B16 1.777(7) . ?
B16 B20 1.785(7) . ?
B18 B20 1.771(7) . ?
C47 C48 1.520(6) . ?
C47 C49 1.525(7) . ?
C47 C50 1.523(6) . ?
O5 C55 1.376(6) . ?
O5 C57 1.440(7) . ?
C57 C58 1.474(8) . ?
C55 C56 1.491(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 P1 N3 117.28(18) . . ?
O2 P1 N4 121.53(17) . . ?
N3 P1 N4 98.04(17) . . ?
O2 P1 C2 109.17(18) . . ?
N3 P1 C2 104.36(18) . . ?
N4 P1 C2 104.48(17) . . ?
O1 Si1 N2 118.46(18) . . ?
O1 Si1 N1 120.22(17) . . ?
N2 Si1 N1 72.52(15) . . ?
O1 Si1 C1 122.51(17) . . ?
N2 Si1 C1 104.92(17) . . ?
N1 Si1 C1 107.07(17) . . ?
C19 N4 C24 115.7(3) . . ?
C19 N4 P1 111.0(3) . . ?
C24 N4 P1 124.6(3) . . ?
C3 N1 C10 129.6(4) . . ?
C3 N1 Si1 90.0(3) . . ?
C10 N1 Si1 138.9(3) . . ?
C3 N2 C14 129.6(4) . . ?
C3 N2 Si1 90.4(3) . . ?
C14 N2 Si1 134.6(3) . . ?
C18 N3 C20 118.5(3) . . ?
C18 N3 P1 111.2(3) . . ?
C20 N3 P1 127.0(3) . . ?
B3 C1 B2 61.9(3) . . ?
B3 C1 B1 112.2(3) . . ?
B2 C1 B1 62.4(3) . . ?
B3 C1 B4 62.7(3) . . ?
B2 C1 B4 112.5(3) . . ?
B1 C1 B4 109.9(3) . . ?
B3 C1 C2 108.5(3) . . ?
B2 C1 C2 108.4(3) . . ?
B1 C1 C2 59.0(2) . . ?
B4 C1 C2 59.1(2) . . ?
B3 C1 Si1 116.6(3) . . ?
B2 C1 Si1 117.9(3) . . ?
B1 C1 Si1 121.7(3) . . ?
B4 C1 Si1 119.4(3) . . ?
C2 C1 Si1 126.0(2) . . ?
N4 C24 C25 110.9(3) . . ?
N4 C24 C27 110.2(3) . . ?
C25 C24 C27 108.0(3) . . ?
N4 C24 C26 108.5(3) . . ?
C25 C24 C26 109.0(4) . . ?
C27 C24 C26 110.3(4) . . ?
N2 C3 N1 107.0(4) . . ?
N2 C3 C4 126.1(4) . . ?
N1 C3 C4 126.6(4) . . ?
B5 C2 B6 62.1(3) . . ?
B5 C2 B1 62.6(3) . . ?
B6 C2 B1 112.8(3) . . ?
B5 C2 B4 112.8(3) . . ?
B6 C2 B4 62.5(3) . . ?
B1 C2 B4 110.5(3) . . ?
B5 C2 C1 109.0(3) . . ?
B6 C2 C1 109.0(3) . . ?
B1 C2 C1 59.4(2) . . ?
B4 C2 C1 59.4(2) . . ?
B5 C2 P1 118.3(3) . . ?
B6 C2 P1 117.8(3) . . ?
B1 C2 P1 120.4(3) . . ?
B4 C2 P1 119.4(3) . . ?
C1 C2 P1 124.3(2) . . ?
N3 C18 C19 107.2(3) . . ?
C2 B1 C1 61.6(2) . . ?
C2 B1 B5 58.3(3) . . ?
C1 B1 B5 107.5(3) . . ?
C2 B1 B2 107.5(3) . . ?
C1 B1 B2 58.6(2) . . ?
B5 B1 B2 107.0(3) . . ?
C2 B1 B9 105.5(3) . . ?
C1 B1 B9 105.9(3) . . ?
B5 B1 B9 59.1(3) . . ?
B2 B1 B9 59.6(3) . . ?
N3 C20 C22 109.2(4) . . ?
N3 C20 C23 110.8(4) . . ?
C22 C20 C23 109.9(4) . . ?
N3 C20 C21 108.6(4) . . ?
C22 C20 C21 110.3(4) . . ?
C23 C20 C21 108.1(4) . . ?
N4 C19 C18 108.9(3) . . ?
C1 B3 B2 59.5(3) . . ?
C1 B3 B7 107.4(3) . . ?
B2 B3 B7 108.5(4) . . ?
C1 B3 B8 107.1(4) . . ?
B2 B3 B8 60.3(3) . . ?
B7 B3 B8 60.0(3) . . ?
C1 B3 B4 59.3(3) . . ?
B2 B3 B4 107.9(3) . . ?
B7 B3 B4 60.5(3) . . ?
B8 B3 B4 108.2(4) . . ?
C11 C10 N1 107.7(4) . . ?
C11 C10 C12 110.7(4) . . ?
N1 C10 C12 108.1(4) . . ?
C11 C10 C13 110.0(5) . . ?
N1 C10 C13 112.0(4) . . ?
C12 C10 C13 108.4(4) . . ?
C5 C4 C9 119.6(4) . . ?
C5 C4 C3 124.2(4) . . ?
C9 C4 C3 116.1(4) . . ?
N2 C14 C16 111.3(4) . . ?
N2 C14 C15 109.1(4) . . ?
C16 C14 C15 111.0(4) . . ?
N2 C14 C17 105.1(3) . . ?
C16 C14 C17 110.7(4) . . ?
C15 C14 C17 109.5(4) . . ?
C6 C5 C4 119.8(5) . . ?
C2 B6 B7 106.7(4) . . ?
C2 B6 B5 58.6(3) . . ?
B7 B6 B5 108.2(4) . . ?
C2 B6 B10 106.5(4) . . ?
B7 B6 B10 60.1(3) . . ?
B5 B6 B10 60.4(3) . . ?
C2 B6 B4 58.9(2) . . ?
B7 B6 B4 60.6(3) . . ?
B5 B6 B4 107.0(3) . . ?
B10 B6 B4 108.3(4) . . ?
C2 B4 C1 61.5(2) . . ?
C2 B4 B6 58.6(3) . . ?
C1 B4 B6 107.6(3) . . ?
C2 B4 B3 106.8(4) . . ?
C1 B4 B3 58.0(3) . . ?
B6 B4 B3 106.7(4) . . ?
C2 B4 B7 105.3(3) . . ?
C1 B4 B7 105.3(3) . . ?
B6 B4 B7 59.2(3) . . ?
B3 B4 B7 59.2(3) . . ?
C2 B5 B9 107.4(3) . . ?
C2 B5 B6 59.2(3) . . ?
B9 B5 B6 108.6(4) . . ?
C2 B5 B1 59.1(2) . . ?
B9 B5 B1 60.7(3) . . ?
B6 B5 B1 107.6(3) . . ?
C2 B5 B10 106.5(3) . . ?
B9 B5 B10 60.5(3) . . ?
B6 B5 B10 59.9(3) . . ?
B1 B5 B10 108.4(3) . . ?
B5 B9 B2 108.3(3) . . ?
B5 B9 B8 107.3(4) . . ?
B2 B9 B8 59.9(3) . . ?
B5 B9 B10 60.3(3) . . ?
B2 B9 B10 107.2(4) . . ?
B8 B9 B10 58.7(3) . . ?
B5 B9 B1 60.2(3) . . ?
B2 B9 B1 60.1(3) . . ?
B8 B9 B1 107.5(4) . . ?
B10 B9 B1 107.8(4) . . ?
B10 B8 B7 60.4(3) . . ?
B10 B8 B2 108.7(4) . . ?
B7 B8 B2 107.5(3) . . ?
B10 B8 B3 108.3(4) . . ?
B7 B8 B3 59.7(3) . . ?
B2 B8 B3 59.4(3) . . ?
B10 B8 B9 60.7(3) . . ?
B7 B8 B9 108.2(4) . . ?
B2 B8 B9 59.8(3) . . ?
B3 B8 B9 107.3(3) . . ?
C1 B2 B3 58.7(3) . . ?
C1 B2 B9 106.9(3) . . ?
B3 B2 B9 108.3(4) . . ?
C1 B2 B8 106.4(4) . . ?
B3 B2 B8 60.3(3) . . ?
B9 B2 B8 60.2(3) . . ?
C1 B2 B1 59.0(3) . . ?
B3 B2 B1 106.9(3) . . ?
B9 B2 B1 60.4(3) . . ?
B8 B2 B1 108.0(4) . . ?
B8 B10 B6 108.5(4) . . ?
B8 B10 B7 60.5(3) . . ?
B6 B10 B7 59.8(3) . . ?
B8 B10 B5 107.9(4) . . ?
B6 B10 B5 59.7(3) . . ?
B7 B10 B5 107.3(3) . . ?
B8 B10 B9 60.6(3) . . ?
B6 B10 B9 107.4(3) . . ?
B7 B10 B9 108.2(4) . . ?
B5 B10 B9 59.2(3) . . ?
C9 C8 C7 119.6(5) . . ?
C6 C7 C8 120.4(5) . . ?
C8 C9 C4 120.3(5) . . ?
B6 B7 B3 108.4(4) . . ?
B6 B7 B10 60.1(3) . . ?
B3 B7 B10 107.7(4) . . ?
B6 B7 B8 107.6(4) . . ?
B3 B7 B8 60.3(3) . . ?
B10 B7 B8 59.1(3) . . ?
B6 B7 B4 60.3(3) . . ?
B3 B7 B4 60.3(3) . . ?
B10 B7 B4 108.1(4) . . ?
B8 B7 B4 108.2(4) . . ?
C7 C6 C5 120.3(5) . . ?
O3 Si2 N6 116.18(16) . . ?
O3 Si2 N5 122.96(16) . . ?
N6 Si2 N5 71.98(14) . . ?
O3 Si2 C28 121.41(16) . . ?
N6 Si2 C28 105.22(16) . . ?
N5 Si2 C28 107.75(16) . . ?
O4 P2 N8 117.68(19) . . ?
O4 P2 N7 121.87(18) . . ?
N8 P2 N7 98.71(18) . . ?
O4 P2 C29 108.03(17) . . ?
N8 P2 C29 104.34(19) . . ?
N7 P2 C29 104.22(18) . . ?
C30 N5 C37 130.1(3) . . ?
C30 N5 Si2 90.4(2) . . ?
C37 N5 Si2 139.5(3) . . ?
C30 N6 C41 128.5(3) . . ?
C30 N6 Si2 91.3(2) . . ?
C41 N6 Si2 131.6(3) . . ?
N6 C30 N5 106.3(3) . . ?
N6 C30 C31 127.5(4) . . ?
N5 C30 C31 126.0(3) . . ?
C46 N7 C51 115.6(3) . . ?
C46 N7 P2 109.2(3) . . ?
C51 N7 P2 122.8(3) . . ?
C36 C31 C32 119.5(4) . . ?
C36 C31 C30 117.9(4) . . ?
C32 C31 C30 122.5(4) . . ?
N6 C41 C42 109.6(3) . . ?
N6 C41 C43 109.7(3) . . ?
C42 C41 C43 111.9(4) . . ?
N6 C41 C44 107.0(3) . . ?
C42 C41 C44 108.5(4) . . ?
C43 C41 C44 110.1(4) . . ?
C31 C36 C35 120.6(4) . . ?
C45 N8 C47 119.0(3) . . ?
C45 N8 P2 109.4(3) . . ?
C47 N8 P2 128.1(3) . . ?
B13 C28 B12 61.6(3) . . ?
B13 C28 B14 62.2(3) . . ?
B12 C28 B14 112.0(3) . . ?
B13 C28 B11 112.9(3) . . ?
B12 C28 B11 62.7(3) . . ?
B14 C28 B11 111.0(3) . . ?
B13 C28 C29 109.1(3) . . ?
B12 C28 C29 109.1(3) . . ?
B14 C28 C29 59.7(2) . . ?
B11 C28 C29 59.8(2) . . ?
B13 C28 Si2 118.9(3) . . ?
B12 C28 Si2 116.8(3) . . ?
B14 C28 Si2 122.1(3) . . ?
B11 C28 Si2 117.8(3) . . ?
C29 C28 Si2 124.6(3) . . ?
N5 C37 C38 105.2(3) . . ?
N5 C37 C40 110.5(3) . . ?
C38 C37 C40 111.1(4) . . ?
N5 C37 C39 111.4(3) . . ?
C38 C37 C39 107.9(4) . . ?
C40 C37 C39 110.6(3) . . ?
C33 C32 C31 119.8(4) . . ?
C36 C35 C34 119.3(4) . . ?
C29 B14 C28 60.5(2) . . ?
C29 B14 B19 106.1(3) . . ?
C28 B14 B19 106.2(3) . . ?
C29 B14 B15 58.9(3) . . ?
C28 B14 B15 107.4(3) . . ?
B19 B14 B15 59.6(3) . . ?
C29 B14 B13 107.0(3) . . ?
C28 B14 B13 58.7(2) . . ?
B19 B14 B13 59.9(3) . . ?
B15 B14 B13 107.7(4) . . ?
B16 C29 B14 112.8(3) . . ?
B16 C29 B15 62.4(3) . . ?
B14 C29 B15 62.2(3) . . ?
B16 C29 B11 62.5(3) . . ?
B14 C29 B11 111.3(3) . . ?
B15 C29 B11 113.3(3) . . ?
B16 C29 C28 109.6(3) . . ?
B14 C29 C28 59.9(2) . . ?
B15 C29 C28 109.5(3) . . ?
B11 C29 C28 59.9(2) . . ?
B16 C29 P2 120.4(3) . . ?
B14 C29 P2 117.8(3) . . ?
B15 C29 P2 118.8(3) . . ?
B11 C29 P2 120.0(3) . . ?
C28 C29 P2 121.7(3) . . ?
C29 B11 C28 60.3(2) . . ?
C29 B11 B16 58.3(3) . . ?
C28 B11 B16 106.6(4) . . ?
C29 B11 B17 105.0(4) . . ?
C28 B11 B17 105.2(3) . . ?
B16 B11 B17 59.4(3) . . ?
C29 B11 B12 106.2(3) . . ?
C28 B11 B12 58.4(2) . . ?
B16 B11 B12 106.7(3) . . ?
B17 B11 B12 59.1(3) . . ?
N7 C51 C54 110.7(3) . . ?
N7 C51 C52 109.9(4) . . ?
C54 C51 C52 111.3(4) . . ?
N7 C51 C53 108.5(3) . . ?
C54 C51 C53 106.9(4) . . ?
C52 C51 C53 109.3(3) . . ?
N8 C45 C46 107.9(4) . . ?
C28 B13 B12 59.3(3) . . ?
C28 B13 B19 106.6(3) . . ?
B12 B13 B19 108.5(3) . . ?
C28 B13 B18 106.8(3) . . ?
B12 B13 B18 60.3(3) . . ?
B19 B13 B18 60.3(3) . . ?
C28 B13 B14 59.1(2) . . ?
B12 B13 B14 107.6(3) . . ?
B19 B13 B14 60.0(3) . . ?
B18 B13 B14 108.0(3) . . ?
B15 B19 B13 108.3(3) . . ?
B15 B19 B14 60.2(3) . . ?
B13 B19 B14 60.1(3) . . ?
B15 B19 B18 107.8(4) . . ?
B13 B19 B18 59.9(3) . . ?
B14 B19 B18 107.8(4) . . ?
B15 B19 B20 59.9(3) . . ?
B13 B19 B20 107.6(4) . . ?
B14 B19 B20 107.7(3) . . ?
B18 B19 B20 59.5(3) . . ?
N7 C46 C45 109.9(4) . . ?
B12 B17 B16 108.5(4) . . ?
B12 B17 B11 60.7(3) . . ?
B16 B17 B11 60.2(3) . . ?
B12 B17 B20 107.6(4) . . ?
B16 B17 B20 60.2(3) . . ?
B11 B17 B20 108.3(4) . . ?
B12 B17 B18 59.9(3) . . ?
B16 B17 B18 107.7(4) . . ?
B11 B17 B18 108.3(3) . . ?
B20 B17 B18 59.3(3) . . ?
C28 B12 B13 59.1(3) . . ?
C28 B12 B17 106.4(3) . . ?
B13 B12 B17 108.7(4) . . ?
C28 B12 B18 106.6(4) . . ?
B13 B12 B18 60.3(3) . . ?
B17 B12 B18 60.8(3) . . ?
C28 B12 B11 58.8(2) . . ?
B13 B12 B11 107.7(3) . . ?
B17 B12 B11 60.2(3) . . ?
B18 B12 B11 108.7(3) . . ?
C33 C34 C35 120.2(4) . . ?
C29 B15 B19 106.4(3) . . ?
C29 B15 B20 106.2(4) . . ?
B19 B15 B20 60.7(3) . . ?
C29 B15 B14 58.9(3) . . ?
B19 B15 B14 60.1(3) . . ?
B20 B15 B14 108.3(3) . . ?
C29 B15 B16 58.5(3) . . ?
B19 B15 B16 108.6(4) . . ?
B20 B15 B16 60.4(3) . . ?
B14 B15 B16 107.0(4) . . ?
C34 C33 C32 120.5(4) . . ?
C29 B16 B17 106.4(3) . . ?
C29 B16 B15 59.1(3) . . ?
B17 B16 B15 108.0(4) . . ?
C29 B16 B11 59.1(3) . . ?
B17 B16 B11 60.4(3) . . ?
B15 B16 B11 107.8(3) . . ?
C29 B16 B20 106.1(4) . . ?
B17 B16 B20 60.5(3) . . ?
B15 B16 B20 59.7(3) . . ?
B11 B16 B20 108.7(3) . . ?
B20 B18 B13 108.2(4) . . ?
B20 B18 B12 108.0(4) . . ?
B13 B18 B12 59.4(3) . . ?
B20 B18 B19 60.4(3) . . ?
B13 B18 B19 59.8(3) . . ?
B12 B18 B19 107.4(4) . . ?
B20 B18 B17 60.3(3) . . ?
B13 B18 B17 106.9(3) . . ?
B12 B18 B17 59.3(3) . . ?
B19 B18 B17 107.8(3) . . ?
N8 C47 C48 109.0(4) . . ?
N8 C47 C49 108.0(4) . . ?
C48 C47 C49 110.2(4) . . ?
N8 C47 C50 111.2(4) . . ?
C48 C47 C50 110.0(4) . . ?
C49 C47 C50 108.5(4) . . ?
B18 B20 B15 107.8(4) . . ?
B18 B20 B16 107.9(4) . . ?
B15 B20 B16 59.9(3) . . ?
B18 B20 B19 60.1(3) . . ?
B15 B20 B19 59.4(3) . . ?
B16 B20 B19 107.3(4) . . ?
B18 B20 B17 60.4(3) . . ?
B15 B20 B17 107.2(4) . . ?
B16 B20 B17 59.3(3) . . ?
B19 B20 B17 107.6(3) . . ?
C55 O5 C57 112.4(5) . . ?
O5 C57 C58 111.4(6) . . ?
O5 C55 C56 108.2(5) . . ?

_refine_diff_density_max         0.506
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.059



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

data_5
_database_code_depnum_ccdc_archive 'CCDC 2075600'
loop_
_audit_author_name
_audit_author_address
'Shenglai Yao'
;Technische Universitaet Berlin
Germany
;
_audit_update_record             
;
2021-04-06 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;

_audit_creation_method           'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H55 B10 N4 O P Si'
_chemical_formula_weight         618.91

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

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

_cell_length_a                   19.7759(5)
_cell_length_b                   9.9587(2)
_cell_length_c                   37.0968(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.741(2)
_cell_angle_gamma                90
_cell_volume                     7221.1(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3422
_cell_measurement_theta_min      4.4950
_cell_measurement_theta_max      73.3020

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_F_000             2656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.188
_shelx_estimated_absorpt_T_min   0.748
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_T_min  0.63761
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13276
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.410
_diffrn_reflns_theta_max         67.500
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6495
_reflns_number_gt                5064
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0645P)²+4.5019P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6495
_refine_ls_number_parameters     409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1277
_refine_ls_wR_factor_gt          0.1135
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.05320(2) 0.78652(5) 0.09432(2) 0.02413(14) Uani 1 1 d . . . . .
Si1 Si -0.06148(3) 0.63970(5) 0.15383(2) 0.02341(14) Uani 1 1 d . . . . .
O1 O 0.01516(7) 0.64155(16) 0.16763(4) 0.0331(4) Uani 1 1 d . . . . .
N1 N -0.12371(8) 0.67260(17) 0.18445(5) 0.0244(4) Uani 1 1 d . . . . .
N3 N 0.07269(9) 0.95378(18) 0.10050(5) 0.0286(4) Uani 1 1 d . . . . .
N4 N 0.07731(9) 0.77862(18) 0.05294(5) 0.0307(4) Uani 1 1 d . . . . .
C3 C -0.14965(9) 0.5492(2) 0.17803(6) 0.0243(4) Uani 1 1 d . . . . .
N2 N -0.11264(8) 0.48918(17) 0.15522(5) 0.0260(4) Uani 1 1 d . . . . .
C2 C -0.04557(9) 0.8019(2) 0.08041(5) 0.0232(4) Uani 1 1 d . . . . .
C14 C -0.21293(10) 0.4964(2) 0.18983(6) 0.0272(5) Uani 1 1 d . . . . .
C1 C -0.09747(10) 0.7269(2) 0.10852(6) 0.0235(4) Uani 1 1 d . . . . .
C15 C -0.21540(11) 0.4393(2) 0.22376(6) 0.0304(5) Uani 1 1 d . . . . .
H15 H -0.174704 0.429399 0.240807 0.036 Uiso 1 1 calc R U . . .
B8 B -0.16076(12) 0.6974(3) 0.03622(7) 0.0286(5) Uani 1 1 d . . . . .
H8 H -0.182422 0.629177 0.013354 0.034 Uiso 1 1 calc R U . . .
C20 C -0.13766(11) 0.7750(2) 0.21173(6) 0.0278(5) Uani 1 1 d . . . . .
C24 C -0.10190(11) 0.3424(2) 0.14950(6) 0.0300(5) Uani 1 1 d . . . . .
B1 B -0.09299(11) 0.8992(2) 0.10559(6) 0.0243(5) Uani 1 1 d . . . . .
H1 H -0.069079 0.963307 0.128890 0.029 Uiso 1 1 calc R U . . .
B10 B -0.16108(12) 0.8755(3) 0.03141(7) 0.0283(5) Uani 1 1 d . . . . .
H10 H -0.183414 0.925976 0.005319 0.034 Uiso 1 1 calc R U . . .
C19 C -0.27313(11) 0.5087(2) 0.16468(7) 0.0336(5) Uani 1 1 d . . . . .
H19 H -0.271589 0.547533 0.141425 0.040 Uiso 1 1 calc R U . . .
C16 C -0.27786(12) 0.3965(2) 0.23266(7) 0.0364(5) Uani 1 1 d . . . . .
H16 H -0.279815 0.359023 0.256022 0.044 Uiso 1 1 calc R U . . .
C4 C 0.07780(11) 0.9126(2) 0.03646(6) 0.0341(5) Uani 1 1 d . . . . .
H4A H 0.032263 0.933950 0.022602 0.041 Uiso 1 1 calc R U . . .
H4B H 0.112074 0.916653 0.019623 0.041 Uiso 1 1 calc R U . . .
C22 C -0.10921(12) 0.7235(3) 0.24987(6) 0.0380(5) Uani 1 1 d . . . . .
H22A H -0.133820 0.641910 0.254978 0.057 Uiso 1 1 calc R U . . .
H22B H -0.115135 0.792406 0.267975 0.057 Uiso 1 1 calc R U . . .
H22C H -0.060436 0.703025 0.251084 0.057 Uiso 1 1 calc R U . . .
B9 B -0.08319(12) 0.7847(2) 0.03570(7) 0.0268(5) Uani 1 1 d . . . . .
H9 H -0.053731 0.774315 0.012346 0.032 Uiso 1 1 calc R U . . .
B2 B -0.17271(11) 0.8143(2) 0.10564(7) 0.0269(5) Uani 1 1 d . . . . .
H2 H -0.202532 0.824461 0.128864 0.032 Uiso 1 1 calc R U . . .
C10 C 0.11590(11) 0.6680(3) 0.03858(6) 0.0352(5) Uani 1 1 d . . . . .
B5 B -0.08673(12) 0.9387(2) 0.05947(7) 0.0272(5) Uani 1 1 d . . . . .
H5 H -0.059513 1.030963 0.052057 0.033 Uiso 1 1 calc R U . . .
B3 B -0.16864(11) 0.6606(2) 0.08206(7) 0.0272(5) Uani 1 1 d . . . . .
H3 H -0.195563 0.568060 0.089506 0.033 Uiso 1 1 calc R U . . .
C21 C -0.09969(14) 0.9021(2) 0.20377(7) 0.0414(6) Uani 1 1 d . . . . .
H21A H -0.051106 0.881425 0.204243 0.062 Uiso 1 1 calc R U . . .
H21B H -0.104585 0.969990 0.222309 0.062 Uiso 1 1 calc R U . . .
H21C H -0.118934 0.936494 0.179638 0.062 Uiso 1 1 calc R U . . .
B4 B -0.08633(11) 0.6534(2) 0.06779(7) 0.0257(5) Uani 1 1 d . . . . .
H4 H -0.057795 0.556836 0.066417 0.031 Uiso 1 1 calc R U . . .
C17 C -0.33735(11) 0.4084(2) 0.20757(7) 0.0388(6) Uani 1 1 d . . . . .
H17 H -0.379747 0.378184 0.213669 0.047 Uiso 1 1 calc R U . . .
C27 C -0.06564(14) 0.3298(2) 0.11651(8) 0.0451(6) Uani 1 1 d . . . . .
H27A H -0.095734 0.362194 0.094819 0.068 Uiso 1 1 calc R U . . .
H27B H -0.054063 0.235444 0.113066 0.068 Uiso 1 1 calc R U . . .
H27C H -0.023669 0.383591 0.120309 0.068 Uiso 1 1 calc R U . . .
C9 C 0.07740(11) 0.9536(3) 0.16725(6) 0.0381(6) Uani 1 1 d . . . . .
H9A H 0.034478 1.004115 0.165476 0.057 Uiso 1 1 calc R U . . .
H9B H 0.106062 0.973761 0.190562 0.057 Uiso 1 1 calc R U . . .
H9C H 0.067406 0.857246 0.165801 0.057 Uiso 1 1 calc R U . . .
C8 C 0.18529(11) 0.9248(2) 0.14114(7) 0.0377(6) Uani 1 1 d . . . . .
H8A H 0.179198 0.827182 0.141853 0.057 Uiso 1 1 calc R U . . .
H8B H 0.212360 0.954891 0.164042 0.057 Uiso 1 1 calc R U . . .
H8C H 0.209161 0.948251 0.120713 0.057 Uiso 1 1 calc R U . . .
C25 C -0.05582(14) 0.2906(2) 0.18362(8) 0.0493(7) Uani 1 1 d . . . . .
H25A H -0.012665 0.340735 0.187052 0.074 Uiso 1 1 calc R U . . .
H25B H -0.046433 0.194979 0.180656 0.074 Uiso 1 1 calc R U . . .
H25C H -0.078887 0.303144 0.204961 0.074 Uiso 1 1 calc R U . . .
C18 C -0.33465(11) 0.4645(2) 0.17361(7) 0.0380(6) Uani 1 1 d . . . . .
H18 H -0.375269 0.472494 0.156427 0.046 Uiso 1 1 calc R U . . .
B7 B -0.21400(12) 0.7985(3) 0.05994(7) 0.0282(5) Uani 1 1 d . . . . .
H7 H -0.271079 0.798035 0.052695 0.034 Uiso 1 1 calc R U . . .
C6 C 0.11496(10) 0.9937(2) 0.13612(6) 0.0312(5) Uani 1 1 d . . . . .
C26 C -0.16848(13) 0.2633(2) 0.14307(8) 0.0448(6) Uani 1 1 d . . . . .
H26A H -0.189571 0.263936 0.165325 0.067 Uiso 1 1 calc R U . . .
H26B H -0.158986 0.170436 0.136638 0.067 Uiso 1 1 calc R U . . .
H26C H -0.199750 0.304486 0.123103 0.067 Uiso 1 1 calc R U . . .
C5 C 0.09598(12) 1.0109(2) 0.06761(7) 0.0372(5) Uani 1 1 d . . . . .
H5A H 0.146054 1.025642 0.072218 0.045 Uiso 1 1 calc R U . . .
H5B H 0.073285 1.098205 0.061376 0.045 Uiso 1 1 calc R U . . .
C13 C 0.10602(15) 0.5378(3) 0.05860(8) 0.0537(7) Uani 1 1 d . . . . .
H13A H 0.123568 0.548684 0.084598 0.081 Uiso 1 1 calc R U . . .
H13B H 0.130923 0.465177 0.048541 0.081 Uiso 1 1 calc R U . . .
H13C H 0.057203 0.515593 0.055571 0.081 Uiso 1 1 calc R U . . .
C7 C 0.12324(12) 1.1471(2) 0.13630(8) 0.0411(6) Uani 1 1 d . . . . .
H7A H 0.152410 1.173118 0.118346 0.062 Uiso 1 1 calc R U . . .
H7B H 0.144368 1.176700 0.160615 0.062 Uiso 1 1 calc R U . . .
H7C H 0.078223 1.189325 0.130060 0.062 Uiso 1 1 calc R U . . .
B6 B -0.16732(12) 0.9479(2) 0.07469(7) 0.0276(5) Uani 1 1 d . . . . .
H6 H -0.193426 1.046364 0.077395 0.033 Uiso 1 1 calc R U . . .
C23 C -0.21398(12) 0.8050(2) 0.20886(7) 0.0363(5) Uani 1 1 d . . . . .
H23A H -0.232160 0.830772 0.183761 0.054 Uiso 1 1 calc R U . . .
H23B H -0.220870 0.878797 0.225412 0.054 Uiso 1 1 calc R U . . .
H23C H -0.237920 0.724805 0.215583 0.054 Uiso 1 1 calc R U . . .
C12 C 0.08957(17) 0.6500(3) -0.00192(8) 0.0638(9) Uani 1 1 d . . . . .
H12A H 0.041141 0.624668 -0.005192 0.096 Uiso 1 1 calc R U . . .
H12B H 0.115894 0.579368 -0.011854 0.096 Uiso 1 1 calc R U . . .
H12C H 0.094734 0.734541 -0.014765 0.096 Uiso 1 1 calc R U . . .
C11 C 0.19227(13) 0.7011(4) 0.04392(10) 0.0650(9) Uani 1 1 d . . . . .
H11A H 0.199587 0.783161 0.030446 0.097 Uiso 1 1 calc R U . . .
H11B H 0.217332 0.626664 0.034814 0.097 Uiso 1 1 calc R U . . .
H11C H 0.208832 0.714758 0.069926 0.097 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N4 1.6769(19) . ?
P1 N3 1.7172(18) . ?
P1 C2 1.9489(19) . ?
Si1 O1 1.5244(14) . ?
Si1 N2 1.8136(17) . ?
Si1 N1 1.8267(18) . ?
Si1 C1 1.930(2) . ?
N1 C3 1.339(3) . ?
N1 C20 1.492(3) . ?
N3 C5 1.481(3) . ?
N3 C6 1.506(3) . ?
N4 C4 1.468(3) . ?
N4 C10 1.485(3) . ?
C3 N2 1.341(3) . ?
C3 C14 1.483(3) . ?
N2 C24 1.497(3) . ?
C2 B5 1.712(3) . ?
C2 B4 1.715(3) . ?
C2 B1 1.720(3) . ?
C2 B9 1.720(3) . ?
C2 C1 1.739(3) . ?
C14 C15 1.389(3) . ?
C14 C19 1.402(3) . ?
C1 B2 1.713(3) . ?
C1 B3 1.720(3) . ?
C1 B1 1.722(3) . ?
C1 B4 1.723(3) . ?
C15 C16 1.393(3) . ?
B8 B9 1.766(3) . ?
B8 B3 1.769(4) . ?
B8 B10 1.783(4) . ?
B8 B7 1.783(4) . ?
B8 B4 1.791(3) . ?
C20 C21 1.523(3) . ?
C20 C23 1.527(3) . ?
C20 C22 1.530(3) . ?
C24 C27 1.515(3) . ?
C24 C26 1.522(3) . ?
C24 C25 1.532(3) . ?
B1 B5 1.778(3) . ?
B1 B6 1.788(3) . ?
B1 B2 1.789(3) . ?
B10 B7 1.772(3) . ?
B10 B9 1.772(3) . ?
B10 B6 1.781(3) . ?
B10 B5 1.782(3) . ?
C19 C18 1.381(3) . ?
C16 C17 1.390(3) . ?
C4 C5 1.515(3) . ?
B9 B4 1.776(3) . ?
B9 B5 1.776(3) . ?
B2 B6 1.771(4) . ?
B2 B3 1.771(3) . ?
B2 B7 1.774(3) . ?
C10 C13 1.522(4) . ?
C10 C12 1.524(3) . ?
C10 C11 1.529(3) . ?
B5 B6 1.772(3) . ?
B3 B7 1.772(3) . ?
B3 B4 1.788(3) . ?
C17 C18 1.386(4) . ?
C9 C6 1.518(3) . ?
C8 C6 1.537(3) . ?
B7 B6 1.792(3) . ?
C6 C7 1.537(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 P1 N3 94.50(9) . . ?
N4 P1 C2 100.04(9) . . ?
N3 P1 C2 98.90(9) . . ?
O1 Si1 N2 122.07(8) . . ?
O1 Si1 N1 121.23(8) . . ?
N2 Si1 N1 72.49(8) . . ?
O1 Si1 C1 120.23(9) . . ?
N2 Si1 C1 105.26(8) . . ?
N1 Si1 C1 105.47(8) . . ?
C3 N1 C20 130.00(18) . . ?
C3 N1 Si1 90.05(13) . . ?
C20 N1 Si1 139.11(13) . . ?
C5 N3 C6 114.90(17) . . ?
C5 N3 P1 110.72(14) . . ?
C6 N3 P1 117.15(14) . . ?
C4 N4 C10 119.25(18) . . ?
C4 N4 P1 111.06(15) . . ?
C10 N4 P1 126.62(15) . . ?
N1 C3 N2 106.88(17) . . ?
N1 C3 C14 126.18(19) . . ?
N2 C3 C14 126.45(19) . . ?
C3 N2 C24 128.88(18) . . ?
C3 N2 Si1 90.56(13) . . ?
C24 N2 Si1 135.35(14) . . ?
B5 C2 B4 113.02(15) . . ?
B5 C2 B1 62.42(13) . . ?
B4 C2 B1 111.20(15) . . ?
B5 C2 B9 62.32(13) . . ?
B4 C2 B9 62.25(13) . . ?
B1 C2 B9 112.84(15) . . ?
B5 C2 C1 109.30(15) . . ?
B4 C2 C1 59.85(12) . . ?
B1 C2 C1 59.72(12) . . ?
B9 C2 C1 109.09(14) . . ?
B5 C2 P1 124.82(14) . . ?
B4 C2 P1 114.53(13) . . ?
B1 C2 P1 120.53(13) . . ?
B9 C2 P1 121.11(14) . . ?
C1 C2 P1 117.83(12) . . ?
C15 C14 C19 119.7(2) . . ?
C15 C14 C3 124.05(18) . . ?
C19 C14 C3 116.2(2) . . ?
B2 C1 B3 62.10(13) . . ?
B2 C1 B1 62.76(13) . . ?
B3 C1 B1 113.06(16) . . ?
B2 C1 B4 112.76(15) . . ?
B3 C1 B4 62.56(13) . . ?
B1 C1 B4 110.70(16) . . ?
B2 C1 C2 109.31(15) . . ?
B3 C1 C2 109.21(15) . . ?
B1 C1 C2 59.59(12) . . ?
B4 C1 C2 59.40(12) . . ?
B2 C1 Si1 119.00(14) . . ?
B3 C1 Si1 119.06(14) . . ?
B1 C1 Si1 119.18(13) . . ?
B4 C1 Si1 119.56(14) . . ?
C2 C1 Si1 122.85(12) . . ?
C14 C15 C16 119.6(2) . . ?
B9 B8 B3 108.41(16) . . ?
B9 B8 B10 59.93(14) . . ?
B3 B8 B10 107.62(18) . . ?
B9 B8 B7 107.84(17) . . ?
B3 B8 B7 59.85(14) . . ?
B10 B8 B7 59.60(14) . . ?
B9 B8 B4 59.90(13) . . ?
B3 B8 B4 60.29(13) . . ?
B10 B8 B4 107.41(16) . . ?
B7 B8 B4 107.70(17) . . ?
N1 C20 C21 106.80(17) . . ?
N1 C20 C23 111.69(17) . . ?
C21 C20 C23 109.59(19) . . ?
N1 C20 C22 108.55(17) . . ?
C21 C20 C22 109.58(19) . . ?
C23 C20 C22 110.54(19) . . ?
N2 C24 C27 106.86(18) . . ?
N2 C24 C26 112.94(18) . . ?
C27 C24 C26 109.6(2) . . ?
N2 C24 C25 106.90(18) . . ?
C27 C24 C25 110.1(2) . . ?
C26 C24 C25 110.3(2) . . ?
C2 B1 C1 60.69(12) . . ?
C2 B1 B5 58.58(13) . . ?
C1 B1 B5 107.04(16) . . ?
C2 B1 B6 105.53(16) . . ?
C1 B1 B6 105.40(16) . . ?
B5 B1 B6 59.59(13) . . ?
C2 B1 B2 106.74(16) . . ?
C1 B1 B2 58.38(12) . . ?
B5 B1 B2 107.21(16) . . ?
B6 B1 B2 59.34(13) . . ?
B7 B10 B9 108.03(17) . . ?
B7 B10 B6 60.56(14) . . ?
B9 B10 B6 107.68(16) . . ?
B7 B10 B5 108.27(17) . . ?
B9 B10 B5 59.95(13) . . ?
B6 B10 B5 59.64(13) . . ?
B7 B10 B8 60.20(14) . . ?
B9 B10 B8 59.57(13) . . ?
B6 B10 B8 108.17(18) . . ?
B5 B10 B8 107.63(16) . . ?
C18 C19 C14 120.2(2) . . ?
C17 C16 C15 120.4(2) . . ?
N4 C4 C5 106.58(18) . . ?
C2 B9 B8 106.72(17) . . ?
C2 B9 B10 106.18(17) . . ?
B8 B9 B10 60.50(14) . . ?
C2 B9 B4 58.74(12) . . ?
B8 B9 B4 60.74(13) . . ?
B10 B9 B4 108.52(17) . . ?
C2 B9 B5 58.61(12) . . ?
B8 B9 B5 108.66(17) . . ?
B10 B9 B5 60.30(13) . . ?
B4 B9 B5 107.17(17) . . ?
C1 B2 B6 106.54(17) . . ?
C1 B2 B3 59.15(12) . . ?
B6 B2 B3 108.48(18) . . ?
C1 B2 B7 106.48(17) . . ?
B6 B2 B7 60.73(14) . . ?
B3 B2 B7 59.99(14) . . ?
C1 B2 B1 58.86(12) . . ?
B6 B2 B1 60.31(13) . . ?
B3 B2 B1 107.54(17) . . ?
B7 B2 B1 108.58(17) . . ?
N4 C10 C13 110.24(19) . . ?
N4 C10 C12 108.9(2) . . ?
C13 C10 C12 109.4(2) . . ?
N4 C10 C11 110.2(2) . . ?
C13 C10 C11 108.6(2) . . ?
C12 C10 C11 109.6(2) . . ?
C2 B5 B6 106.56(17) . . ?
C2 B5 B9 59.07(12) . . ?
B6 B5 B9 107.93(17) . . ?
C2 B5 B1 59.00(12) . . ?
B6 B5 B1 60.49(13) . . ?
B9 B5 B1 107.47(17) . . ?
C2 B5 B10 106.09(16) . . ?
B6 B5 B10 60.15(13) . . ?
B9 B5 B10 59.75(13) . . ?
B1 B5 B10 108.18(17) . . ?
C1 B3 B8 106.56(17) . . ?
C1 B3 B2 58.75(12) . . ?
B8 B3 B2 108.24(18) . . ?
C1 B3 B7 106.23(16) . . ?
B8 B3 B7 60.45(14) . . ?
B2 B3 B7 60.08(14) . . ?
C1 B3 B4 58.79(12) . . ?
B8 B3 B4 60.44(13) . . ?
B2 B3 B4 107.03(16) . . ?
B7 B3 B4 108.28(17) . . ?
C2 B4 C1 60.76(12) . . ?
C2 B4 B9 59.02(12) . . ?
C1 B4 B9 107.28(16) . . ?
C2 B4 B3 107.19(16) . . ?
C1 B4 B3 58.65(12) . . ?
B9 B4 B3 107.16(16) . . ?
C2 B4 B8 105.85(16) . . ?
C1 B4 B8 105.52(16) . . ?
B9 B4 B8 59.36(13) . . ?
B3 B4 B8 59.27(13) . . ?
C18 C17 C16 119.8(2) . . ?
C19 C18 C17 120.2(2) . . ?
B10 B7 B3 107.97(17) . . ?
B10 B7 B2 107.74(16) . . ?
B3 B7 B2 59.93(13) . . ?
B10 B7 B8 60.19(14) . . ?
B3 B7 B8 59.70(14) . . ?
B2 B7 B8 107.54(16) . . ?
B10 B7 B6 59.98(14) . . ?
B3 B7 B6 107.50(15) . . ?
B2 B7 B6 59.55(13) . . ?
B8 B7 B6 107.71(17) . . ?
N3 C6 C9 109.14(16) . . ?
N3 C6 C8 111.10(18) . . ?
C9 C6 C8 109.23(19) . . ?
N3 C6 C7 108.09(18) . . ?
C9 C6 C7 108.8(2) . . ?
C8 C6 C7 110.46(18) . . ?
N3 C5 C4 108.22(18) . . ?
B2 B6 B5 108.28(16) . . ?
B2 B6 B10 107.46(17) . . ?
B5 B6 B10 60.21(13) . . ?
B2 B6 B1 60.34(13) . . ?
B5 B6 B1 59.93(13) . . ?
B10 B6 B1 107.78(16) . . ?
B2 B6 B7 59.72(13) . . ?
B5 B6 B7 107.85(17) . . ?
B10 B6 B7 59.46(14) . . ?
B1 B6 B7 107.81(16) . . ?

_refine_diff_density_max         0.300
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.051



####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2075597'
loop_
_audit_author_name
_audit_author_address
'Shenglai Yao'
;Technische Universitaet Berlin
Germany
;
_audit_update_record             
;
2021-04-06 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;

_audit_creation_method           'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H55 B10 N4 O3 P Si'
_chemical_formula_weight         662.92

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

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

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

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

_cell_length_a                   16.6462(7)
_cell_length_b                   15.4729(5)
_cell_length_c                   16.1445(7)
_cell_angle_alpha                90
_cell_angle_beta                 117.670(6)
_cell_angle_gamma                90
_cell_volume                     3682.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4923
_cell_measurement_theta_min      2.9560
_cell_measurement_theta_max      73.8230

_exptl_crystal_description       pirsm
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.241
_shelx_estimated_absorpt_T_min   0.763
_shelx_estimated_absorpt_T_max   0.886
_exptl_absorpt_correction_T_min  0.47626
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18908
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.998
_diffrn_reflns_theta_max         67.500
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6629
_reflns_number_gt                4920
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0763P)²+0.8631P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6629
_refine_ls_number_parameters     467
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1546
_refine_ls_wR_factor_gt          0.1333
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.32439(4) 0.58316(4) 0.18872(4) 0.02535(17) Uani 1 1 d . . . . .
Si1 Si 0.23575(4) 0.45631(4) 0.26475(4) 0.02319(18) Uani 1 1 d . . . . .
O1 O 0.28980(11) 0.53320(11) 0.35541(11) 0.0275(4) Uani 1 1 d . . . . .
O3 O 0.24653(11) 0.51438(11) 0.18671(11) 0.0289(4) Uani 1 1 d . . . . .
O2 O 0.28465(13) 0.62406(14) 0.46052(14) 0.0451(5) Uani 1 1 d . . . . .
N1 N 0.19694(13) 0.35590(13) 0.18310(14) 0.0250(4) Uani 1 1 d . . . . .
C1 C 0.12895(16) 0.46707(15) 0.28268(16) 0.0243(5) Uani 1 1 d . . . . .
N2 N 0.31186(13) 0.36787(13) 0.32038(14) 0.0264(5) Uani 1 1 d . . . . .
C3 C 0.25027(17) 0.57103(17) 0.39980(17) 0.0306(6) Uani 1 1 d . . . . .
N3 N 0.30135(15) 0.57322(15) 0.07511(15) 0.0335(5) Uani 1 1 d . . . . .
C4 C 0.26843(16) 0.31412(16) 0.24491(17) 0.0265(5) Uani 1 1 d . . . . .
C15 C 0.29624(16) 0.22595(16) 0.23264(17) 0.0277(5) Uani 1 1 d . . . . .
C16 C 0.24755(18) 0.15470(17) 0.23673(18) 0.0340(6) Uani 1 1 d . . . . .
H16 H 0.200084 0.162018 0.253176 0.041 Uiso 1 1 calc R U . . .
C8 C 0.4104(2) 0.4551(2) 0.1121(2) 0.0474(8) Uani 1 1 d . . . . .
H8A H 0.447676 0.476733 0.175741 0.071 Uiso 1 1 calc R U . . .
H8B H 0.449076 0.424375 0.090935 0.071 Uiso 1 1 calc R U . . .
H8C H 0.364284 0.415509 0.111643 0.071 Uiso 1 1 calc R U . . .
C24 C 0.09920(18) 0.41777(17) 0.02973(18) 0.0332(6) Uani 1 1 d . . . . .
H24A H 0.074849 0.454267 0.062423 0.050 Uiso 1 1 calc R U . . .
H24B H 0.051151 0.405189 -0.033452 0.050 Uiso 1 1 calc R U . . .
H24C H 0.149001 0.448066 0.025779 0.050 Uiso 1 1 calc R U . . .
C7 C 0.36398(19) 0.53123(19) 0.04639(19) 0.0359(6) Uani 1 1 d . . . . .
C2 C 0.15390(17) 0.53969(16) 0.36609(17) 0.0277(5) Uani 1 1 d . . . . .
C21 C 0.13446(17) 0.33312(16) 0.08352(17) 0.0287(6) Uani 1 1 d . . . . .
C25 C 0.39494(17) 0.34651(18) 0.41012(18) 0.0323(6) Uani 1 1 d . . . . .
C17 C 0.2678(2) 0.07344(18) 0.2170(2) 0.0416(7) Uani 1 1 d . . . . .
H17 H 0.234295 0.024811 0.219727 0.050 Uiso 1 1 calc R U . . .
C22 C 0.05538(17) 0.27994(18) 0.07922(19) 0.0358(6) Uani 1 1 d . . . . .
H22A H 0.078552 0.226476 0.115039 0.054 Uiso 1 1 calc R U . . .
H22B H 0.013786 0.265750 0.013947 0.054 Uiso 1 1 calc R U . . .
H22C H 0.023015 0.313454 0.105914 0.054 Uiso 1 1 calc R U . . .
C20 C 0.36653(18) 0.21464(18) 0.20904(18) 0.0332(6) Uani 1 1 d . . . . .
H20 H 0.400078 0.263010 0.205738 0.040 Uiso 1 1 calc R U . . .
C6 C 0.2392(2) 0.64055(19) 0.0153(2) 0.0408(7) Uani 1 1 d . . . . .
H6A H 0.191010 0.614896 -0.042710 0.049 Uiso 1 1 calc R U . . .
H6B H 0.272523 0.684028 -0.001931 0.049 Uiso 1 1 calc R U . . .
C11 C 0.30539(18) 0.75518(17) 0.22548(18) 0.0348(6) Uani 1 1 d D . . . .
B3 B 0.1061(2) 0.5196(2) 0.4370(2) 0.0344(7) Uani 1 1 d . . . . .
H3 H 0.137045 0.534746 0.513454 0.041 Uiso 1 1 calc R U . . .
C28 C 0.41170(19) 0.4153(2) 0.48404(19) 0.0410(7) Uani 1 1 d . . . . .
H28A H 0.419744 0.471646 0.461169 0.062 Uiso 1 1 calc R U . . .
H28B H 0.466480 0.400681 0.541674 0.062 Uiso 1 1 calc R U . . .
H28C H 0.359640 0.417768 0.496789 0.062 Uiso 1 1 calc R U . . .
B5 B -0.0264(2) 0.5610(2) 0.2483(2) 0.0349(7) Uani 1 1 d . . . . .
H5 H -0.084287 0.602978 0.200524 0.042 Uiso 1 1 calc R U . . .
C19 C 0.3866(2) 0.1331(2) 0.1907(2) 0.0430(7) Uani 1 1 d . . . . .
H19 H 0.435173 0.125122 0.176118 0.052 Uiso 1 1 calc R U . . .
N4 N 0.26710(18) 0.67635(15) 0.17129(17) 0.0488(7) Uani 1 1 d . . . . .
B8 B 0.0566(2) 0.3916(2) 0.2906(2) 0.0311(7) Uani 1 1 d . . . . .
H8 H 0.054224 0.322086 0.270428 0.037 Uiso 1 1 calc R U . . .
B1 B 0.0817(2) 0.56971(19) 0.2531(2) 0.0292(6) Uani 1 1 d . . . . .
H1 H 0.097109 0.616661 0.209611 0.035 Uiso 1 1 calc R U . . .
C23 C 0.18085(18) 0.28324(18) 0.03533(18) 0.0347(6) Uani 1 1 d . . . . .
H23A H 0.237349 0.312530 0.047046 0.052 Uiso 1 1 calc R U . . .
H23B H 0.140388 0.281021 -0.032158 0.052 Uiso 1 1 calc R U . . .
H23C H 0.194447 0.224321 0.060330 0.052 Uiso 1 1 calc R U . . .
B10 B -0.0424(2) 0.4510(2) 0.2709(2) 0.0360(7) Uani 1 1 d . . . . .
H10 H -0.111177 0.420253 0.237745 0.043 Uiso 1 1 calc R U . . .
B7 B 0.0403(2) 0.4253(2) 0.3881(2) 0.0371(7) Uani 1 1 d . . . . .
H7 H 0.026622 0.377741 0.432362 0.045 Uiso 1 1 calc R U . . .
C9 C 0.3098(2) 0.4966(2) -0.0529(2) 0.0530(8) Uani 1 1 d . . . . .
H9A H 0.262670 0.457145 -0.055362 0.079 Uiso 1 1 calc R U . . .
H9B H 0.350481 0.465488 -0.071042 0.079 Uiso 1 1 calc R U . . .
H9C H 0.281451 0.544863 -0.096009 0.079 Uiso 1 1 calc R U . . .
B6 B -0.0119(2) 0.5300(2) 0.3611(2) 0.0378(7) Uani 1 1 d . . . . .
H6 H -0.060314 0.551235 0.387426 0.045 Uiso 1 1 calc R U . . .
B9 B 0.01579(19) 0.4750(2) 0.2052(2) 0.0293(6) Uani 1 1 d . . . . .
H9 H -0.013583 0.459642 0.128878 0.035 Uiso 1 1 calc R U . . .
C18 C 0.3372(2) 0.0626(2) 0.1932(2) 0.0485(8) Uani 1 1 d . . . . .
H18 H 0.350652 0.006688 0.178621 0.058 Uiso 1 1 calc R U . . .
B2 B 0.0655(2) 0.6035(2) 0.3506(2) 0.0354(7) Uani 1 1 d . . . . .
H2 H 0.070156 0.673238 0.370800 0.043 Uiso 1 1 calc R U . . .
B4 B 0.1479(2) 0.4337(2) 0.3930(2) 0.0306(6) Uani 1 1 d . . . . .
H4 H 0.206694 0.392512 0.440267 0.037 Uiso 1 1 calc R U . . .
C10 C 0.4364(2) 0.5948(2) 0.0508(2) 0.0509(8) Uani 1 1 d . . . . .
H10A H 0.406988 0.643745 0.009097 0.076 Uiso 1 1 calc R U . . .
H10B H 0.476882 0.565523 0.031072 0.076 Uiso 1 1 calc R U . . .
H10C H 0.471613 0.615793 0.115045 0.076 Uiso 1 1 calc R U . . .
C5 C 0.1987(2) 0.6818(2) 0.0726(2) 0.0483(8) Uani 1 1 d . . . . .
H5A H 0.183052 0.742917 0.053997 0.058 Uiso 1 1 calc R U . . .
H5B H 0.142863 0.650820 0.062532 0.058 Uiso 1 1 calc R U . . .
C26 C 0.47772(19) 0.3437(2) 0.3941(2) 0.0532(9) Uani 1 1 d . . . . .
H26A H 0.473628 0.293596 0.355225 0.080 Uiso 1 1 calc R U . . .
H26B H 0.532531 0.339022 0.454403 0.080 Uiso 1 1 calc R U . . .
H26C H 0.480528 0.396738 0.362339 0.080 Uiso 1 1 calc R U . . .
C14 C 0.3682(11) 0.7330(11) 0.3267(6) 0.068(5) Uani 0.54(3) 1 d D . P A 1
H14A H 0.332658 0.709940 0.355993 0.101 Uiso 0.54(3) 1 calc R U P A 1
H14B H 0.400424 0.785134 0.360100 0.101 Uiso 0.54(3) 1 calc R U P A 1
H14C H 0.412267 0.689486 0.329637 0.101 Uiso 0.54(3) 1 calc R U P A 1
C12 C 0.3619(7) 0.7941(7) 0.1829(7) 0.045(2) Uani 0.54(3) 1 d D . P A 1
H12A H 0.403759 0.750279 0.181359 0.067 Uiso 0.54(3) 1 calc R U P A 1
H12B H 0.396657 0.843284 0.220836 0.067 Uiso 0.54(3) 1 calc R U P A 1
H12C H 0.321754 0.813652 0.119086 0.067 Uiso 0.54(3) 1 calc R U P A 1
C27 C 0.3812(2) 0.2602(2) 0.4489(2) 0.0566(9) Uani 1 1 d . . . . .
H27A H 0.323959 0.261916 0.452396 0.085 Uiso 1 1 calc R U . . .
H27B H 0.431547 0.250752 0.511616 0.085 Uiso 1 1 calc R U . . .
H27C H 0.379260 0.213047 0.407585 0.085 Uiso 1 1 calc R U . . .
C13 C 0.2326(8) 0.8198(6) 0.2153(13) 0.080(4) Uani 0.54(3) 1 d D . P A 1
H13A H 0.197619 0.836570 0.149517 0.119 Uiso 0.54(3) 1 calc R U P A 1
H13B H 0.261183 0.871123 0.253165 0.119 Uiso 0.54(3) 1 calc R U P A 1
H13C H 0.191976 0.793370 0.236732 0.119 Uiso 0.54(3) 1 calc R U P A 1
C13B C 0.2265(7) 0.7849(19) 0.2415(11) 0.092(7) Uani 0.46(3) 1 d D . P A 2
H13D H 0.172730 0.793487 0.181119 0.138 Uiso 0.46(3) 1 calc R U P A 2
H13E H 0.242465 0.839386 0.276443 0.138 Uiso 0.46(3) 1 calc R U P A 2
H13F H 0.213685 0.740856 0.277428 0.138 Uiso 0.46(3) 1 calc R U P A 2
C12B C 0.3356(14) 0.8295(14) 0.1868(10) 0.095(7) Uani 0.46(3) 1 d D . P A 2
H12D H 0.284107 0.850957 0.129755 0.142 Uiso 0.46(3) 1 calc R U P A 2
H12E H 0.383662 0.810094 0.172176 0.142 Uiso 0.46(3) 1 calc R U P A 2
H12F H 0.358903 0.876028 0.233270 0.142 Uiso 0.46(3) 1 calc R U P A 2
C14B C 0.3814(8) 0.7347(14) 0.3226(7) 0.038(4) Uani 0.46(3) 1 d D . P A 2
H14D H 0.364424 0.684537 0.348065 0.056 Uiso 0.46(3) 1 calc R U P A 2
H14E H 0.391628 0.784629 0.363668 0.056 Uiso 0.46(3) 1 calc R U P A 2
H14F H 0.437112 0.721844 0.318513 0.056 Uiso 0.46(3) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O3 1.6657(18) . ?
P1 N4 1.679(2) . ?
P1 N3 1.697(2) . ?
Si1 O3 1.6238(18) . ?
Si1 O1 1.7731(17) . ?
Si1 N2 1.796(2) . ?
Si1 C1 1.937(3) . ?
Si1 N1 1.944(2) . ?
O1 C3 1.314(3) . ?
O2 C3 1.200(3) . ?
N1 C4 1.314(3) . ?
N1 C21 1.496(3) . ?
C1 C2 1.652(3) . ?
C1 B9 1.714(4) . ?
C1 B8 1.724(4) . ?
C1 B4 1.736(4) . ?
C1 B1 1.738(4) . ?
N2 C4 1.371(3) . ?
N2 C25 1.503(3) . ?
C3 C2 1.515(4) . ?
N3 C6 1.470(3) . ?
N3 C7 1.474(3) . ?
C4 C15 1.483(3) . ?
C15 C16 1.388(4) . ?
C15 C20 1.400(4) . ?
C16 C17 1.377(4) . ?
C8 C7 1.533(4) . ?
C24 C21 1.530(3) . ?
C7 C9 1.525(4) . ?
C7 C10 1.531(4) . ?
C2 B2 1.691(4) . ?
C2 B3 1.698(4) . ?
C2 B4 1.711(4) . ?
C2 B1 1.717(4) . ?
C21 C22 1.526(4) . ?
C21 C23 1.535(4) . ?
C25 C26 1.516(4) . ?
C25 C28 1.525(4) . ?
C25 C27 1.536(4) . ?
C17 C18 1.386(5) . ?
C20 C19 1.372(4) . ?
C6 C5 1.516(4) . ?
C11 N4 1.463(3) . ?
C11 C12B 1.503(6) . ?
C11 C14 1.516(6) . ?
C11 C13 1.520(6) . ?
C11 C14B 1.522(6) . ?
C11 C13B 1.522(7) . ?
C11 C12 1.524(6) . ?
B3 B6 1.775(4) . ?
B3 B7 1.775(5) . ?
B3 B2 1.791(5) . ?
B3 B4 1.792(4) . ?
B5 B1 1.770(4) . ?
B5 B2 1.776(4) . ?
B5 B10 1.787(5) . ?
B5 B6 1.788(5) . ?
B5 B9 1.791(4) . ?
C19 C18 1.377(5) . ?
N4 C5 1.469(4) . ?
B8 B4 1.769(4) . ?
B8 B9 1.776(4) . ?
B8 B10 1.782(4) . ?
B8 B7 1.794(5) . ?
B1 B9 1.779(4) . ?
B1 B2 1.793(4) . ?
B10 B9 1.776(4) . ?
B10 B6 1.786(5) . ?
B10 B7 1.792(4) . ?
B7 B4 1.761(4) . ?
B7 B6 1.794(5) . ?
B6 B2 1.785(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 P1 N4 99.75(12) . . ?
O3 P1 N3 97.92(10) . . ?
N4 P1 N3 94.07(12) . . ?
O3 Si1 O1 94.17(9) . . ?
O3 Si1 N2 120.20(10) . . ?
O1 Si1 N2 97.40(9) . . ?
O3 Si1 C1 120.55(10) . . ?
O1 Si1 C1 88.17(9) . . ?
N2 Si1 C1 118.30(10) . . ?
O3 Si1 N1 92.16(9) . . ?
O1 Si1 N1 167.84(9) . . ?
N2 Si1 N1 70.45(9) . . ?
C1 Si1 N1 97.53(10) . . ?
C3 O1 Si1 123.94(16) . . ?
Si1 O3 P1 134.73(11) . . ?
C4 N1 C21 129.3(2) . . ?
C4 N1 Si1 88.83(15) . . ?
C21 N1 Si1 139.77(16) . . ?
C2 C1 B9 108.75(19) . . ?
C2 C1 B8 108.64(19) . . ?
B9 C1 B8 62.21(16) . . ?
C2 C1 B4 60.59(15) . . ?
B9 C1 B4 112.6(2) . . ?
B8 C1 B4 61.49(17) . . ?
C2 C1 B1 60.82(15) . . ?
B9 C1 B1 62.03(16) . . ?
B8 C1 B1 113.4(2) . . ?
B4 C1 B1 113.4(2) . . ?
C2 C1 Si1 106.24(15) . . ?
B9 C1 Si1 132.15(17) . . ?
B8 C1 Si1 132.40(17) . . ?
B4 C1 Si1 112.69(16) . . ?
B1 C1 Si1 111.55(16) . . ?
C4 N2 C25 126.3(2) . . ?
C4 N2 Si1 93.40(15) . . ?
C25 N2 Si1 140.25(17) . . ?
O2 C3 O1 125.5(2) . . ?
O2 C3 C2 122.4(2) . . ?
O1 C3 C2 112.1(2) . . ?
C6 N3 C7 119.4(2) . . ?
C6 N3 P1 112.51(18) . . ?
C7 N3 P1 122.81(17) . . ?
N1 C4 N2 107.1(2) . . ?
N1 C4 C15 125.4(2) . . ?
N2 C4 C15 127.4(2) . . ?
C16 C15 C20 119.6(2) . . ?
C16 C15 C4 119.9(2) . . ?
C20 C15 C4 120.2(2) . . ?
C17 C16 C15 120.2(3) . . ?
N3 C7 C9 109.0(2) . . ?
N3 C7 C10 111.0(2) . . ?
C9 C7 C10 110.1(3) . . ?
N3 C7 C8 108.9(2) . . ?
C9 C7 C8 108.6(3) . . ?
C10 C7 C8 109.2(3) . . ?
C3 C2 C1 109.5(2) . . ?
C3 C2 B2 124.8(2) . . ?
C1 C2 B2 113.8(2) . . ?
C3 C2 B3 124.5(2) . . ?
C1 C2 B3 113.9(2) . . ?
B2 C2 B3 63.80(18) . . ?
C3 C2 B4 113.1(2) . . ?
C1 C2 B4 62.14(16) . . ?
B2 C2 B4 116.6(2) . . ?
B3 C2 B4 63.44(18) . . ?
C3 C2 B1 113.4(2) . . ?
C1 C2 B1 62.05(15) . . ?
B2 C2 B1 63.49(17) . . ?
B3 C2 B1 116.7(2) . . ?
B4 C2 B1 115.7(2) . . ?
N1 C21 C22 109.3(2) . . ?
N1 C21 C24 107.5(2) . . ?
C22 C21 C24 109.9(2) . . ?
N1 C21 C23 113.6(2) . . ?
C22 C21 C23 109.4(2) . . ?
C24 C21 C23 107.1(2) . . ?
N2 C25 C26 110.1(2) . . ?
N2 C25 C28 110.7(2) . . ?
C26 C25 C28 107.6(2) . . ?
N2 C25 C27 109.8(2) . . ?
C26 C25 C27 111.4(3) . . ?
C28 C25 C27 107.1(2) . . ?
C16 C17 C18 120.0(3) . . ?
C19 C20 C15 119.4(3) . . ?
N3 C6 C5 105.9(2) . . ?
N4 C11 C12B 121.8(9) . . ?
N4 C11 C14 110.3(7) . . ?
N4 C11 C13 112.3(6) . . ?
C14 C11 C13 112.4(9) . . ?
N4 C11 C14B 111.4(8) . . ?
C12B C11 C14B 108.0(9) . . ?
N4 C11 C13B 100.5(9) . . ?
C12B C11 C13B 108.8(8) . . ?
C14B C11 C13B 104.9(9) . . ?
N4 C11 C12 104.4(4) . . ?
C14 C11 C12 108.3(8) . . ?
C13 C11 C12 108.7(5) . . ?
C2 B3 B6 103.5(2) . . ?
C2 B3 B7 103.7(2) . . ?
B6 B3 B7 60.71(19) . . ?
C2 B3 B2 57.89(16) . . ?
B6 B3 B2 60.07(18) . . ?
B7 B3 B2 108.5(2) . . ?
C2 B3 B4 58.62(16) . . ?
B6 B3 B4 107.6(2) . . ?
B7 B3 B4 59.15(18) . . ?
B2 B3 B4 107.7(2) . . ?
B1 B5 B2 60.77(17) . . ?
B1 B5 B10 107.9(2) . . ?
B2 B5 B10 108.0(2) . . ?
B1 B5 B6 108.8(2) . . ?
B2 B5 B6 60.11(19) . . ?
B10 B5 B6 59.92(19) . . ?
B1 B5 B9 59.94(16) . . ?
B2 B5 B9 108.2(2) . . ?
B10 B5 B9 59.53(18) . . ?
B6 B5 B9 107.7(2) . . ?
C20 C19 C18 120.9(3) . . ?
C11 N4 C5 120.3(2) . . ?
C11 N4 P1 124.05(19) . . ?
C5 N4 P1 108.95(19) . . ?
C1 B8 B4 59.60(16) . . ?
C1 B8 B9 58.64(15) . . ?
B4 B8 B9 108.1(2) . . ?
C1 B8 B10 105.0(2) . . ?
B4 B8 B10 107.4(2) . . ?
B9 B8 B10 59.89(17) . . ?
C1 B8 B7 105.4(2) . . ?
B4 B8 B7 59.24(17) . . ?
B9 B8 B7 108.1(2) . . ?
B10 B8 B7 60.17(18) . . ?
C2 B1 C1 57.13(14) . . ?
C2 B1 B5 102.8(2) . . ?
C1 B1 B5 105.3(2) . . ?
C2 B1 B9 103.0(2) . . ?
C1 B1 B9 58.34(15) . . ?
B5 B1 B9 60.60(18) . . ?
C2 B1 B2 57.53(16) . . ?
C1 B1 B2 105.0(2) . . ?
B5 B1 B2 59.76(18) . . ?
B9 B1 B2 107.9(2) . . ?
B9 B10 B8 59.90(17) . . ?
B9 B10 B6 108.5(2) . . ?
B8 B10 B6 108.6(2) . . ?
B9 B10 B5 60.33(18) . . ?
B8 B10 B5 108.3(2) . . ?
B6 B10 B5 60.08(19) . . ?
B9 B10 B7 108.2(2) . . ?
B8 B10 B7 60.25(18) . . ?
B6 B10 B7 60.19(18) . . ?
B5 B10 B7 108.2(2) . . ?
B4 B7 B3 60.91(18) . . ?
B4 B7 B10 107.3(2) . . ?
B3 B7 B10 107.4(2) . . ?
B4 B7 B8 59.68(17) . . ?
B3 B7 B8 108.3(2) . . ?
B10 B7 B8 59.58(18) . . ?
B4 B7 B6 108.2(2) . . ?
B3 B7 B6 59.63(18) . . ?
B10 B7 B6 59.72(18) . . ?
B8 B7 B6 107.6(2) . . ?
B3 B6 B2 60.42(18) . . ?
B3 B6 B10 107.7(2) . . ?
B2 B6 B10 107.6(2) . . ?
B3 B6 B5 108.0(2) . . ?
B2 B6 B5 59.59(18) . . ?
B10 B6 B5 60.00(18) . . ?
B3 B6 B7 59.66(18) . . ?
B2 B6 B7 108.0(2) . . ?
B10 B6 B7 60.09(19) . . ?
B5 B6 B7 108.1(2) . . ?
C1 B9 B10 105.6(2) . . ?
C1 B9 B8 59.15(15) . . ?
B10 B9 B8 60.21(17) . . ?
C1 B9 B1 59.62(15) . . ?
B10 B9 B1 108.0(2) . . ?
B8 B9 B1 108.9(2) . . ?
C1 B9 B5 105.4(2) . . ?
B10 B9 B5 60.14(18) . . ?
B8 B9 B5 108.4(2) . . ?
B1 B9 B5 59.46(17) . . ?
C19 C18 C17 119.8(3) . . ?
C2 B2 B5 103.7(2) . . ?
C2 B2 B6 103.4(2) . . ?
B5 B2 B6 60.30(19) . . ?
C2 B2 B3 58.30(16) . . ?
B5 B2 B3 107.9(2) . . ?
B6 B2 B3 59.51(18) . . ?
C2 B2 B1 58.98(16) . . ?
B5 B2 B1 59.47(17) . . ?
B6 B2 B1 107.9(2) . . ?
B3 B2 B1 108.4(2) . . ?
C2 B4 C1 57.27(14) . . ?
C2 B4 B7 103.8(2) . . ?
C1 B4 B7 106.2(2) . . ?
C2 B4 B8 104.0(2) . . ?
C1 B4 B8 58.90(16) . . ?
B7 B4 B8 61.08(18) . . ?
C2 B4 B3 57.95(17) . . ?
C1 B4 B3 105.5(2) . . ?
B7 B4 B3 59.94(18) . . ?
B8 B4 B3 108.7(2) . . ?
N4 C5 C6 107.3(2) . . ?

_refine_diff_density_max         0.481
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.059



####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2075598'
loop_
_audit_author_name
_audit_author_address
'Shenglai Yao'
;Technische Universitaet Berlin
Germany
;
_audit_update_record             
;
2021-04-06 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;

_audit_creation_method           'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H64 B10 N4 O2 Si2'
_chemical_formula_weight         785.22

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   15.4300(2)
_cell_length_b                   20.2433(2)
_cell_length_c                   14.5257(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.0730(10)
_cell_angle_gamma                90
_cell_volume                     4511.70(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9451
_cell_measurement_theta_min      3.5850
_cell_measurement_theta_max      73.6160

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.993
_shelx_estimated_absorpt_T_min   0.755
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_T_min  0.65064
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14505
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.615
_diffrn_reflns_theta_max         67.497
_diffrn_reflns_theta_full        67.497
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4072
_reflns_number_gt                3874
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0728P)²+4.0001P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4072
_refine_ls_number_parameters     296
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1257
_refine_ls_wR_factor_gt          0.1232
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.07420(2) 0.35123(2) 0.23194(2) 0.02183(14) Uani 1 1 d . . . . .
O1 O 0.02411(7) 0.37166(5) 0.32635(7) 0.0247(2) Uani 1 1 d . . . . .
N1 N 0.14390(8) 0.36765(7) 0.13746(9) 0.0274(3) Uani 1 1 d . . . . .
C1 C 0.05190(9) 0.25598(7) 0.23671(9) 0.0228(3) Uani 1 1 d . . . . .
B1 B 0.07007(13) 0.18966(9) 0.16751(12) 0.0304(4) Uani 1 1 d . . . . .
H1 H 0.1166 0.1906 0.1133 0.036 Uiso 1 1 calc R U . . .
N2 N 0.19013(8) 0.36701(7) 0.28163(9) 0.0284(3) Uani 1 1 d . . . . .
C2 C 0.21517(10) 0.37407(7) 0.19701(10) 0.0254(3) Uani 1 1 d . . . . .
B2 B 0.10769(12) 0.18965(9) 0.28715(12) 0.0299(4) Uani 1 1 d . . . . .
H2 H 0.1790 0.1906 0.3116 0.036 Uiso 1 1 calc R U . . .
C3 C 0.30469(10) 0.38469(8) 0.17096(10) 0.0266(3) Uani 1 1 d . . . . .
B3 B 0.03059(11) 0.23203(8) 0.34674(11) 0.0259(4) Uani 1 1 d . . . . .
H3 H 0.0510 0.2612 0.4109 0.031 Uiso 1 1 calc R U . . .
C4 C 0.35387(11) 0.33062(8) 0.14918(11) 0.0328(4) Uani 1 1 d . . . . .
H4 H 0.3323 0.2871 0.1560 0.039 Uiso 1 1 calc R U . . .
B4 B 0.03060(14) 0.14544(9) 0.34712(13) 0.0333(4) Uani 1 1 d . . . . .
H4A H 0.0509 0.1164 0.4114 0.040 Uiso 1 1 calc R U . . .
C5 C 0.43460(12) 0.34009(10) 0.11740(13) 0.0394(4) Uani 1 1 d . . . . .
H5 H 0.4683 0.3031 0.1024 0.047 Uiso 1 1 calc R U . . .
B5 B 0.05480(14) 0.11810(9) 0.23574(13) 0.0353(4) Uani 1 1 d . . . . .
H5A H 0.0909 0.0710 0.2263 0.042 Uiso 1 1 calc R U . . .
C6 C 0.46602(11) 0.40326(10) 0.10753(13) 0.0416(4) Uani 1 1 d . . . . .
H6 H 0.5211 0.4096 0.0852 0.050 Uiso 1 1 calc R U . . .
C7 C 0.41792(12) 0.45699(9) 0.12982(13) 0.0401(4) Uani 1 1 d . . . . .
H7 H 0.4401 0.5003 0.1234 0.048 Uiso 1 1 calc R U . . .
C8 C 0.33698(11) 0.44816(8) 0.16169(12) 0.0333(4) Uani 1 1 d . . . . .
H8 H 0.3038 0.4853 0.1771 0.040 Uiso 1 1 calc R U . . .
C9 C 0.13127(10) 0.38267(8) 0.03612(10) 0.0297(3) Uani 1 1 d . . . . .
C10 C 0.11478(18) 0.45616(11) 0.02552(15) 0.0590(6) Uani 1 1 d . . . . .
H10A H 0.0652 0.4686 0.0587 0.089 Uiso 1 1 calc R U . . .
H10B H 0.1018 0.4670 -0.0403 0.089 Uiso 1 1 calc R U . . .
H10C H 0.1667 0.4805 0.0512 0.089 Uiso 1 1 calc R U . . .
C11 C 0.20835(14) 0.36274(13) -0.01613(14) 0.0553(6) Uani 1 1 d . . . . .
H11A H 0.2581 0.3916 0.0025 0.083 Uiso 1 1 calc R U . . .
H11B H 0.1919 0.3671 -0.0829 0.083 Uiso 1 1 calc R U . . .
H11C H 0.2244 0.3168 -0.0015 0.083 Uiso 1 1 calc R U . . .
C12 C 0.05300(15) 0.34437(14) -0.00650(13) 0.0584(6) Uani 1 1 d . . . . .
H12A H 0.0640 0.2969 0.0015 0.088 Uiso 1 1 calc R U . . .
H12B H 0.0426 0.3547 -0.0727 0.088 Uiso 1 1 calc R U . . .
H12C H 0.0017 0.3567 0.0240 0.088 Uiso 1 1 calc R U . . .
C13 C 0.24681(10) 0.37112(9) 0.37192(11) 0.0332(4) Uani 1 1 d . . . . .
C14 C 0.31859(12) 0.31930(10) 0.37733(13) 0.0431(4) Uani 1 1 d . . . . .
H14A H 0.2928 0.2756 0.3641 0.065 Uiso 1 1 calc R U . . .
H14B H 0.3500 0.3194 0.4396 0.065 Uiso 1 1 calc R U . . .
H14C H 0.3592 0.3295 0.3318 0.065 Uiso 1 1 calc R U . . .
C15 C 0.28512(13) 0.44064(10) 0.38413(13) 0.0434(4) Uani 1 1 d . . . . .
H15A H 0.3268 0.4479 0.3387 0.065 Uiso 1 1 calc R U . . .
H15B H 0.3150 0.4452 0.4468 0.065 Uiso 1 1 calc R U . . .
H15C H 0.2381 0.4733 0.3748 0.065 Uiso 1 1 calc R U . . .
C16 C 0.19008(13) 0.35930(14) 0.45034(12) 0.0570(6) Uani 1 1 d . . . . .
H16A H 0.1406 0.3899 0.4440 0.086 Uiso 1 1 calc R U . . .
H16B H 0.2247 0.3667 0.5100 0.086 Uiso 1 1 calc R U . . .
H16C H 0.1685 0.3137 0.4473 0.086 Uiso 1 1 calc R U . . .
C36 C -0.0016(9) 0.55307(17) 0.2517(18) 0.0596(10) Uani 0.5 1 d D U P A -1
H36 H -0.0206 0.5088 0.2581 0.072 Uiso 0.5 1 calc R U P A -1
C32 C -0.0313(5) 0.6673(2) 0.2517(9) 0.0817(18) Uani 0.5 1 d D U P A -1
H32 H -0.0686 0.7040 0.2581 0.098 Uiso 0.5 1 calc R U P A -1
C37 C -0.0616(3) 0.6039(2) 0.2618(3) 0.0504(9) Uani 0.5 1 d D U P A -1
C31 C -0.1521(5) 0.5900(5) 0.2824(5) 0.111(3) Uani 0.5 1 d D U P A -1
H31A H -0.1750 0.5518 0.2462 0.167 Uiso 0.5 1 calc R U P A -1
H31B H -0.1889 0.6286 0.2662 0.167 Uiso 0.5 1 calc R U P A -1
H31C H -0.1522 0.5804 0.3486 0.167 Uiso 0.5 1 calc R U P A -1
C34 C 0.1083(4) 0.6298(5) 0.2225(5) 0.124(2) Uani 0.5 1 d D U P A -1
H34 H 0.1658 0.6389 0.2082 0.149 Uiso 0.5 1 calc R U P A -1
C33 C 0.0522(6) 0.6773(4) 0.2326(10) 0.117(3) Uani 0.5 1 d D U P A -1
H33 H 0.0711 0.7215 0.2261 0.140 Uiso 0.5 1 calc R U P A -1
C35 C 0.0779(4) 0.5623(4) 0.2344(4) 0.0975(17) Uani 0.5 1 d D U P A -1
H35 H 0.1159 0.5258 0.2294 0.117 Uiso 0.5 1 calc R U P A -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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O1 1.6950(10) . ?
Si1 O1 1.7080(10) 2 ?
Si1 N1 1.8609(13) . ?
Si1 N2 1.8840(13) . ?
Si1 C1 1.9612(15) . ?
Si1 C2 2.3316(15) . ?
Si1 Si1 2.4026(7) 2 ?
O1 Si1 1.7081(10) 2 ?
N1 C2 1.332(2) . ?
N1 C9 1.4955(19) . ?
C1 C1 1.687(3) 2 ?
C1 B2 1.717(2) . ?
C1 B1 1.718(2) . ?
C1 B3 1.732(2) 2 ?
C1 B3 1.734(2) . ?
B1 B3 1.767(2) 2 ?
B1 B2 1.773(3) . ?
B1 B5 1.785(3) . ?
B1 B4 1.786(3) 2 ?
N2 C2 1.335(2) . ?
N2 C13 1.4998(18) . ?
C2 C3 1.486(2) . ?
B2 B3 1.766(2) . ?
B2 B5 1.787(3) . ?
B2 B4 1.787(3) . ?
C3 C4 1.387(2) . ?
C3 C8 1.390(2) . ?
B3 C1 1.732(2) 2 ?
B3 B4 1.753(2) . ?
B3 B1 1.767(2) 2 ?
C4 C5 1.387(2) . ?
B4 B5 1.776(3) 2 ?
B4 B1 1.786(3) 2 ?
B4 B5 1.786(3) . ?
C5 C6 1.380(3) . ?
B5 B4 1.776(3) 2 ?
B5 B5 1.783(4) 2 ?
C6 C7 1.374(3) . ?
C7 C8 1.389(2) . ?
C9 C12 1.512(2) . ?
C9 C10 1.515(3) . ?
C9 C11 1.531(3) . ?
C13 C14 1.521(3) . ?
C13 C16 1.527(2) . ?
C13 C15 1.529(3) . ?
C36 C35 1.291(13) . ?
C36 C37 1.402(9) . ?
C32 C33 1.362(7) . ?
C32 C37 1.380(7) . ?
C37 C31 1.486(9) . ?
C34 C33 1.311(12) . ?
C34 C35 1.461(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Si1 O1 83.40(6) . 2 ?
O1 Si1 N1 154.38(6) . . ?
O1 Si1 N1 98.25(6) 2 . ?
O1 Si1 N2 98.30(6) . . ?
O1 Si1 N2 155.01(6) 2 . ?
N1 Si1 N2 69.69(6) . . ?
O1 Si1 C1 96.58(6) . . ?
O1 Si1 C1 96.06(6) 2 . ?
N1 Si1 C1 108.59(6) . . ?
N2 Si1 C1 108.43(6) . . ?
O1 Si1 C2 130.04(5) . . ?
O1 Si1 C2 130.11(5) 2 . ?
N1 Si1 C2 34.80(5) . . ?
N2 Si1 C2 34.91(5) . . ?
C1 Si1 C2 111.95(6) . . ?
O1 Si1 Si1 45.31(4) . 2 ?
O1 Si1 Si1 44.87(4) 2 2 ?
N1 Si1 Si1 143.09(5) . 2 ?
N2 Si1 Si1 143.57(5) . 2 ?
C1 Si1 Si1 79.48(4) . 2 ?
C2 Si1 Si1 168.56(4) . 2 ?
Si1 O1 Si1 89.82(5) . 2 ?
C2 N1 C9 129.21(13) . . ?
C2 N1 Si1 92.31(9) . . ?
C9 N1 Si1 137.47(10) . . ?
C1 C1 B2 110.35(10) 2 . ?
C1 C1 B1 110.59(10) 2 . ?
B2 C1 B1 62.16(10) . . ?
C1 C1 B3 60.97(10) 2 2 ?
B2 C1 B3 112.22(12) . 2 ?
B1 C1 B3 61.64(10) . 2 ?
C1 C1 B3 60.79(9) 2 . ?
B2 C1 B3 61.55(9) . . ?
B1 C1 B3 112.29(11) . . ?
B3 C1 B3 111.71(11) 2 . ?
C1 C1 Si1 100.51(4) 2 . ?
B2 C1 Si1 134.60(10) . . ?
B1 C1 Si1 135.04(10) . . ?
B3 C1 Si1 111.66(9) 2 . ?
B3 C1 Si1 111.00(9) . . ?
C1 B1 B3 59.56(9) . 2 ?
C1 B1 B2 58.89(9) . . ?
B3 B1 B2 107.90(12) 2 . ?
C1 B1 B5 105.67(12) . . ?
B3 B1 B5 107.04(13) 2 . ?
B2 B1 B5 60.29(10) . . ?
C1 B1 B4 105.52(12) . 2 ?
B3 B1 B4 59.12(10) 2 2 ?
B2 B1 B4 107.88(13) . 2 ?
B5 B1 B4 59.67(11) . 2 ?
C2 N2 C13 126.91(13) . . ?
C2 N2 Si1 91.20(9) . . ?
C13 N2 Si1 141.87(11) . . ?
N1 C2 N2 106.75(13) . . ?
N1 C2 C3 125.08(13) . . ?
N2 C2 C3 128.14(13) . . ?
N1 C2 Si1 52.89(8) . . ?
N2 C2 Si1 53.89(8) . . ?
C3 C2 Si1 176.27(11) . . ?
C1 B2 B3 59.72(9) . . ?
C1 B2 B1 58.95(9) . . ?
B3 B2 B1 108.23(12) . . ?
C1 B2 B5 105.63(12) . . ?
B3 B2 B5 107.29(13) . . ?
B1 B2 B5 60.18(10) . . ?
C1 B2 B4 105.67(12) . . ?
B3 B2 B4 59.12(10) . . ?
B1 B2 B4 108.18(13) . . ?
B5 B2 B4 59.98(11) . . ?
C4 C3 C8 119.79(15) . . ?
C4 C3 C2 119.31(14) . . ?
C8 C3 C2 120.73(14) . . ?
C1 B3 C1 58.24(10) 2 . ?
C1 B3 B4 106.37(12) 2 . ?
C1 B3 B4 106.41(12) . . ?
C1 B3 B2 106.04(12) 2 . ?
C1 B3 B2 58.73(9) . . ?
B4 B3 B2 61.05(11) . . ?
C1 B3 B1 58.80(9) 2 2 ?
C1 B3 B1 106.12(12) . 2 ?
B4 B3 B1 60.97(11) . 2 ?
B2 B3 B1 109.64(13) . 2 ?
C5 C4 C3 119.94(16) . . ?
B3 B4 B5 108.04(13) . 2 ?
B3 B4 B1 59.91(10) . 2 ?
B5 B4 B1 60.13(11) 2 2 ?
B3 B4 B5 107.87(12) . . ?
B5 B4 B5 60.07(14) 2 . ?
B1 B4 B5 108.06(14) 2 . ?
B3 B4 B2 59.83(10) . . ?
B5 B4 B2 108.06(13) 2 . ?
B1 B4 B2 107.84(12) 2 . ?
B5 B4 B2 60.00(11) . . ?
C6 C5 C4 120.03(16) . . ?
B4 B5 B5 60.24(13) 2 2 ?
B4 B5 B1 60.20(11) 2 . ?
B5 B5 B1 108.25(12) 2 . ?
B4 B5 B4 107.81(14) 2 . ?
B5 B5 B4 59.69(12) 2 . ?
B1 B5 B4 107.70(12) . . ?
B4 B5 B2 107.69(12) 2 . ?
B5 B5 B2 107.77(11) 2 . ?
B1 B5 B2 59.53(10) . . ?
B4 B5 B2 60.02(10) . . ?
C7 C6 C5 120.28(16) . . ?
C6 C7 C8 120.25(16) . . ?
C7 C8 C3 119.71(16) . . ?
N1 C9 C12 108.31(13) . . ?
N1 C9 C10 107.63(14) . . ?
C12 C9 C10 110.11(18) . . ?
N1 C9 C11 114.03(14) . . ?
C12 C9 C11 106.90(16) . . ?
C10 C9 C11 109.84(17) . . ?
N2 C13 C14 111.16(14) . . ?
N2 C13 C16 108.44(13) . . ?
C14 C13 C16 108.97(17) . . ?
N2 C13 C15 109.57(14) . . ?
C14 C13 C15 110.98(14) . . ?
C16 C13 C15 107.62(16) . . ?
C35 C36 C37 124.5(6) . . ?
C33 C32 C37 119.8(5) . . ?
C32 C37 C36 115.9(6) . . ?
C32 C37 C31 122.3(6) . . ?
C36 C37 C31 121.9(5) . . ?
C33 C34 C35 116.6(6) . . ?
C34 C33 C32 124.4(7) . . ?
C36 C35 C34 118.8(6) . . ?

_refine_diff_density_max         0.585
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.059



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

data_6
_database_code_depnum_ccdc_archive 'CCDC 2075599'
loop_
_audit_author_name
_audit_author_address
'Shenglai Yao'
;Technische Universitaet Berlin
Germany
;
_audit_update_record             
;
2021-04-06 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;

_audit_creation_method           'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H55 B10 N4 O3 P Si'
_chemical_formula_weight         662.92

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.7706(2)
_cell_length_b                   22.3265(4)
_cell_length_c                   17.6158(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.718(2)
_cell_angle_gamma                90
_cell_volume                     3733.15(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4774
_cell_measurement_theta_min      3.2190
_cell_measurement_theta_max      73.5810

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.224
_shelx_estimated_absorpt_T_min   0.741
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_T_min  0.92297
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14627
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.254
_diffrn_reflns_theta_max         67.495
_diffrn_reflns_theta_full        67.496
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6729
_reflns_number_gt                5278
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0520P)²+1.0617P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6729
_refine_ls_number_parameters     436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1147
_refine_ls_wR_factor_gt          0.1013
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.50202(6) 0.02717(2) 0.77623(3) 0.02137(13) Uani 1 1 d . . . . .
Si1 Si 0.42926(6) -0.08196(2) 0.61341(3) 0.01944(13) Uani 1 1 d . . . . .
O1 O 0.50407(17) 0.06346(6) 0.58012(9) 0.0327(4) Uani 1 1 d . . . . .
O2 O 0.56536(15) -0.03413(6) 0.60990(8) 0.0253(3) Uani 1 1 d . . . . .
O3 O 0.34980(15) -0.01057(6) 0.59436(8) 0.0247(3) Uani 1 1 d . . . . .
N3 N 0.30687(17) -0.12379(7) 0.53894(9) 0.0214(4) Uani 1 1 d . . . . .
N1 N 0.4044(2) 0.07095(7) 0.82081(10) 0.0301(4) Uani 1 1 d . . . . .
C3 C 0.4061(2) -0.16492(8) 0.53516(11) 0.0210(4) Uani 1 1 d . . . . .
N4 N 0.52086(18) -0.15051(7) 0.58896(10) 0.0229(4) Uani 1 1 d . . . . .
C8 C 0.4753(2) 0.01318(9) 0.59332(11) 0.0249(4) Uani 1 1 d . . . . .
N2 N 0.6487(2) 0.02827(7) 0.85166(10) 0.0277(4) Uani 1 1 d . . . . .
C1 C 0.3976(2) -0.10050(8) 0.71540(12) 0.0225(4) Uani 1 1 d . . . . .
C2 C 0.4218(2) -0.04957(9) 0.79204(11) 0.0240(4) Uani 1 1 d . . . . .
C7 C 0.2918(3) 0.12077(10) 0.69737(14) 0.0384(6) Uani 1 1 d . . . . .
H7A H 0.378206 0.119690 0.678296 0.058 Uiso 1 1 calc R U . . .
H7B H 0.235036 0.155496 0.675038 0.058 Uiso 1 1 calc R U . . .
H7C H 0.237731 0.083997 0.681667 0.058 Uiso 1 1 calc R U . . .
C14 C 0.3921(2) -0.21801(9) 0.48316(12) 0.0236(4) Uani 1 1 d . . . . .
C20 C 0.1604(2) -0.11747(9) 0.48808(12) 0.0265(4) Uani 1 1 d . . . . .
C5 C 0.6198(3) 0.05966(10) 0.92039(13) 0.0365(6) Uani 1 1 d . . . . .
H5A H 0.668131 0.098941 0.927485 0.044 Uiso 1 1 calc R U . . .
H5B H 0.654668 0.035548 0.968225 0.044 Uiso 1 1 calc R U . . .
C12 C 0.8203(2) -0.00018(10) 0.77416(14) 0.0349(5) Uani 1 1 d . . . . .
H12A H 0.825731 -0.041259 0.794251 0.052 Uiso 1 1 calc R U . . .
H12B H 0.910311 0.010753 0.762593 0.052 Uiso 1 1 calc R U . . .
H12C H 0.745018 0.002504 0.726318 0.052 Uiso 1 1 calc R U . . .
C10 C 0.7887(2) 0.04255(9) 0.83533(13) 0.0305(5) Uani 1 1 d . . . . .
C17 C 0.3875(3) -0.32045(11) 0.39440(15) 0.0421(6) Uani 1 1 d . . . . .
H17 H 0.387411 -0.355632 0.364047 0.051 Uiso 1 1 calc R U . . .
C24 C 0.6683(2) -0.17299(9) 0.59744(12) 0.0262(5) Uani 1 1 d . . . . .
B9 B 0.1870(3) -0.11952(11) 0.79578(15) 0.0339(6) Uani 1 1 d . . . . .
H9 H 0.071805 -0.122182 0.794097 0.041 Uiso 1 1 calc R U . . .
C19 C 0.4180(2) -0.21406(10) 0.40922(13) 0.0306(5) Uani 1 1 d . . . . .
H19 H 0.436408 -0.176355 0.388694 0.037 Uiso 1 1 calc R U . . .
B6 B 0.4663(3) -0.08619(10) 0.87908(14) 0.0301(6) Uani 1 1 d . . . . .
H6 H 0.536761 -0.066788 0.933015 0.036 Uiso 1 1 calc R U . . .
C16 C 0.3584(3) -0.32423(10) 0.46722(15) 0.0391(6) Uani 1 1 d . . . . .
H16 H 0.336605 -0.361886 0.486542 0.047 Uiso 1 1 calc R U . . .
C6 C 0.3298(2) 0.12559(9) 0.78597(14) 0.0321(5) Uani 1 1 d . . . . .
B7 B 0.4700(3) -0.16354(11) 0.85660(15) 0.0356(6) Uani 1 1 d . . . . .
H7 H 0.543275 -0.195367 0.895518 0.043 Uiso 1 1 calc R U . . .
C22 C 0.0861(2) -0.17791(10) 0.47401(16) 0.0409(6) Uani 1 1 d . . . . .
H22A H 0.129400 -0.202300 0.439762 0.061 Uiso 1 1 calc R U . . .
H22B H -0.013787 -0.171721 0.449184 0.061 Uiso 1 1 calc R U . . .
H22C H 0.094910 -0.198561 0.524024 0.061 Uiso 1 1 calc R U . . .
C15 C 0.3611(2) -0.27317(9) 0.51205(13) 0.0314(5) Uani 1 1 d . . . . .
H15 H 0.341820 -0.275723 0.562338 0.038 Uiso 1 1 calc R U . . .
C23 C 0.0752(2) -0.07675(10) 0.52870(14) 0.0330(5) Uani 1 1 d . . . . .
H23A H 0.071446 -0.094134 0.579259 0.050 Uiso 1 1 calc R U . . .
H23B H -0.020685 -0.072682 0.496081 0.050 Uiso 1 1 calc R U . . .
H23C H 0.119838 -0.037224 0.536934 0.050 Uiso 1 1 calc R U . . .
C13 C 0.7907(3) 0.10676(10) 0.80430(17) 0.0422(6) Uani 1 1 d . . . . .
H13A H 0.719281 0.110761 0.755065 0.063 Uiso 1 1 calc R U . . .
H13B H 0.883944 0.115447 0.795316 0.063 Uiso 1 1 calc R U . . .
H13C H 0.770298 0.135028 0.842717 0.063 Uiso 1 1 calc R U . . .
C4 C 0.4617(3) 0.06838(10) 0.90595(12) 0.0329(5) Uani 1 1 d . . . . .
H4A H 0.418961 0.034648 0.928597 0.039 Uiso 1 1 calc R U . . .
H4B H 0.440624 0.106020 0.930605 0.039 Uiso 1 1 calc R U . . .
B4 B 0.2541(3) -0.06615(11) 0.73835(14) 0.0263(5) Uani 1 1 d . . . . .
H4 H 0.186243 -0.033047 0.698666 0.032 Uiso 1 1 calc R U . . .
B1 B 0.5324(3) -0.10974(10) 0.79771(14) 0.0275(5) Uani 1 1 d . . . . .
H1 H 0.646008 -0.105145 0.796589 0.033 Uiso 1 1 calc R U . . .
C18 C 0.4166(3) -0.26581(11) 0.36575(14) 0.0404(6) Uani 1 1 d . . . . .
H18 H 0.436084 -0.263549 0.315488 0.048 Uiso 1 1 calc R U . . .
B8 B 0.2967(3) -0.18441(11) 0.80621(15) 0.0346(6) Uani 1 1 d . . . . .
H8 H 0.254356 -0.230348 0.812180 0.042 Uiso 1 1 calc R U . . .
C27 C 0.7586(3) -0.14676(13) 0.67143(16) 0.0495(7) Uani 1 1 d . . . . .
H27A H 0.750978 -0.102995 0.669538 0.074 Uiso 1 1 calc R U . . .
H27B H 0.857009 -0.158436 0.676303 0.074 Uiso 1 1 calc R U . . .
H27C H 0.726556 -0.161821 0.716536 0.074 Uiso 1 1 calc R U . . .
C26 C 0.7243(3) -0.15210(14) 0.52844(16) 0.0500(7) Uani 1 1 d . . . . .
H26A H 0.670420 -0.171182 0.480526 0.075 Uiso 1 1 calc R U . . .
H26B H 0.823871 -0.163143 0.536941 0.075 Uiso 1 1 calc R U . . .
H26C H 0.714782 -0.108493 0.523360 0.075 Uiso 1 1 calc R U . . .
B5 B 0.2924(3) -0.05951(11) 0.84174(15) 0.0307(6) Uani 1 1 d . . . . .
H5 H 0.246884 -0.022364 0.870776 0.037 Uiso 1 1 calc R U . . .
B3 B 0.2543(3) -0.14453(11) 0.71674(15) 0.0297(5) Uani 1 1 d . . . . .
H3 H 0.183564 -0.163932 0.662871 0.036 Uiso 1 1 calc R U . . .
C9 C 0.4226(3) 0.18093(10) 0.81059(18) 0.0558(8) Uani 1 1 d . . . . .
H9A H 0.446168 0.184379 0.867680 0.084 Uiso 1 1 calc R U . . .
H9B H 0.371464 0.216834 0.787563 0.084 Uiso 1 1 calc R U . . .
H9C H 0.509326 0.176951 0.792284 0.084 Uiso 1 1 calc R U . . .
C11 C 0.9036(3) 0.03448(14) 0.91050(16) 0.0530(7) Uani 1 1 d . . . . .
H11A H 0.892557 0.065011 0.948578 0.080 Uiso 1 1 calc R U . . .
H11B H 0.996354 0.038672 0.898901 0.080 Uiso 1 1 calc R U . . .
H11C H 0.895359 -0.005426 0.932179 0.080 Uiso 1 1 calc R U . . .
B10 B 0.3196(3) -0.13220(11) 0.88330(15) 0.0375(6) Uani 1 1 d . . . . .
H10 H 0.292576 -0.143568 0.939922 0.045 Uiso 1 1 calc R U . . .
C21 C 0.1693(3) -0.08871(16) 0.41086(15) 0.0564(8) Uani 1 1 d . . . . .
H21A H 0.216796 -0.049871 0.421079 0.085 Uiso 1 1 calc R U . . .
H21B H 0.074039 -0.082908 0.378157 0.085 Uiso 1 1 calc R U . . .
H21C H 0.222685 -0.114886 0.383733 0.085 Uiso 1 1 calc R U . . .
B2 B 0.4275(3) -0.17138(10) 0.75357(14) 0.0299(6) Uani 1 1 d . . . . .
H2 H 0.472297 -0.208540 0.724239 0.036 Uiso 1 1 calc R U . . .
C25 C 0.6773(3) -0.24116(11) 0.6039(2) 0.0544(8) Uani 1 1 d . . . . .
H25A H 0.626790 -0.254859 0.642599 0.082 Uiso 1 1 calc R U . . .
H25B H 0.776341 -0.253300 0.620369 0.082 Uiso 1 1 calc R U . . .
H25C H 0.634650 -0.259068 0.553042 0.082 Uiso 1 1 calc R U . . .
C28 C 0.1931(3) 0.13067(15) 0.81316(19) 0.0614(8) Uani 1 1 d . . . . .
H28A H 0.133766 0.095676 0.795080 0.092 Uiso 1 1 calc R U . . .
H28B H 0.142981 0.167148 0.791491 0.092 Uiso 1 1 calc R U . . .
H28C H 0.214844 0.132433 0.870354 0.092 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.6844(18) . ?
P1 N2 1.7077(18) . ?
P1 C2 1.932(2) . ?
Si1 O2 1.7180(14) . ?
Si1 O3 1.7699(14) . ?
Si1 N3 1.8108(17) . ?
Si1 N4 1.8740(17) . ?
Si1 C1 1.939(2) . ?
Si1 C8 2.217(2) . ?
Si1 C3 2.2879(19) . ?
O1 C8 1.194(2) . ?
O2 C8 1.362(2) . ?
O3 C8 1.340(2) . ?
N3 C3 1.348(3) . ?
N3 C20 1.504(3) . ?
N1 C4 1.472(3) . ?
N1 C6 1.478(3) . ?
C3 N4 1.325(3) . ?
C3 C14 1.484(3) . ?
N4 C24 1.499(3) . ?
N2 C5 1.483(3) . ?
N2 C10 1.497(3) . ?
C1 B3 1.716(3) . ?
C1 B2 1.717(3) . ?
C1 B1 1.724(3) . ?
C1 B4 1.728(3) . ?
C1 C2 1.738(3) . ?
C2 B6 1.701(3) . ?
C2 B1 1.712(3) . ?
C2 B5 1.715(3) . ?
C2 B4 1.727(3) . ?
C7 C6 1.520(3) . ?
C14 C19 1.387(3) . ?
C14 C15 1.393(3) . ?
C20 C23 1.522(3) . ?
C20 C22 1.525(3) . ?
C20 C21 1.525(3) . ?
C5 C4 1.516(4) . ?
C12 C10 1.524(3) . ?
C10 C11 1.530(3) . ?
C10 C13 1.536(3) . ?
C17 C18 1.376(4) . ?
C17 C16 1.381(4) . ?
C24 C27 1.509(3) . ?
C24 C26 1.520(3) . ?
C24 C25 1.527(3) . ?
B9 B5 1.765(3) . ?
B9 B3 1.766(4) . ?
B9 B4 1.785(3) . ?
B9 B8 1.786(4) . ?
B9 B10 1.786(4) . ?
C19 C18 1.384(3) . ?
B6 B5 1.773(4) . ?
B6 B7 1.774(3) . ?
B6 B10 1.779(4) . ?
B6 B1 1.785(4) . ?
C16 C15 1.383(3) . ?
C6 C28 1.526(4) . ?
C6 C9 1.533(3) . ?
B7 B2 1.772(4) . ?
B7 B8 1.778(4) . ?
B7 B1 1.786(3) . ?
B7 B10 1.788(4) . ?
B4 B5 1.777(3) . ?
B4 B3 1.791(3) . ?
B1 B2 1.781(3) . ?
B8 B10 1.763(4) . ?
B8 B3 1.772(4) . ?
B8 B2 1.772(4) . ?
B5 B10 1.774(4) . ?
B3 B2 1.767(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 N2 95.28(9) . . ?
N1 P1 C2 98.83(9) . . ?
N2 P1 C2 101.24(9) . . ?
O2 Si1 O3 75.04(7) . . ?
O2 Si1 N3 132.72(8) . . ?
O3 Si1 N3 98.19(7) . . ?
O2 Si1 N4 94.79(7) . . ?
O3 Si1 N4 154.68(8) . . ?
N3 Si1 N4 71.43(7) . . ?
O2 Si1 C1 117.45(8) . . ?
O3 Si1 C1 102.05(8) . . ?
N3 Si1 C1 109.76(8) . . ?
N4 Si1 C1 103.21(8) . . ?
O2 Si1 C8 37.88(7) . . ?
O3 Si1 C8 37.18(7) . . ?
N3 Si1 C8 120.17(8) . . ?
N4 Si1 C8 128.31(8) . . ?
C1 Si1 C8 115.82(8) . . ?
O2 Si1 C3 116.64(7) . . ?
O3 Si1 C3 129.69(7) . . ?
N3 Si1 C3 36.09(7) . . ?
N4 Si1 C3 35.39(7) . . ?
C1 Si1 C3 111.76(7) . . ?
C8 Si1 C3 132.40(7) . . ?
C8 O2 Si1 91.34(12) . . ?
C8 O3 Si1 89.85(12) . . ?
C3 N3 C20 128.90(16) . . ?
C3 N3 Si1 91.61(12) . . ?
C20 N3 Si1 139.00(13) . . ?
C4 N1 C6 119.10(17) . . ?
C4 N1 P1 109.37(15) . . ?
C6 N1 P1 124.29(14) . . ?
N4 C3 N3 107.20(16) . . ?
N4 C3 C14 125.02(18) . . ?
N3 C3 C14 127.75(18) . . ?
N4 C3 Si1 54.99(10) . . ?
N3 C3 Si1 52.30(9) . . ?
C14 C3 Si1 178.81(15) . . ?
C3 N4 C24 128.34(17) . . ?
C3 N4 Si1 89.62(12) . . ?
C24 N4 Si1 138.64(13) . . ?
O1 C8 O3 129.3(2) . . ?
O1 C8 O2 126.9(2) . . ?
O3 C8 O2 103.72(16) . . ?
O1 C8 Si1 176.76(17) . . ?
O3 C8 Si1 52.97(9) . . ?
O2 C8 Si1 50.78(9) . . ?
C5 N2 C10 114.57(17) . . ?
C5 N2 P1 110.79(15) . . ?
C10 N2 P1 119.32(14) . . ?
B3 C1 B2 61.97(14) . . ?
B3 C1 B1 112.52(16) . . ?
B2 C1 B1 62.32(13) . . ?
B3 C1 B4 62.66(13) . . ?
B2 C1 B4 112.91(17) . . ?
B1 C1 B4 110.89(16) . . ?
B3 C1 C2 108.98(15) . . ?
B2 C1 C2 108.64(15) . . ?
B1 C1 C2 59.27(12) . . ?
B4 C1 C2 59.76(12) . . ?
B3 C1 Si1 116.43(14) . . ?
B2 C1 Si1 120.66(14) . . ?
B1 C1 Si1 123.17(15) . . ?
B4 C1 Si1 116.01(13) . . ?
C2 C1 Si1 123.92(12) . . ?
B6 C2 B1 63.09(14) . . ?
B6 C2 B5 62.55(15) . . ?
B1 C2 B5 113.60(16) . . ?
B6 C2 B4 113.39(17) . . ?
B1 C2 B4 111.57(16) . . ?
B5 C2 B4 62.15(14) . . ?
B6 C2 C1 110.15(15) . . ?
B1 C2 C1 59.97(12) . . ?
B5 C2 C1 109.34(15) . . ?
B4 C2 C1 59.85(12) . . ?
B6 C2 P1 122.05(14) . . ?
B1 C2 P1 115.62(15) . . ?
B5 C2 P1 124.20(14) . . ?
B4 C2 P1 118.43(14) . . ?
C1 C2 P1 116.97(12) . . ?
C19 C14 C15 120.20(19) . . ?
C19 C14 C3 121.20(18) . . ?
C15 C14 C3 118.47(18) . . ?
N3 C20 C23 108.99(16) . . ?
N3 C20 C22 111.28(17) . . ?
C23 C20 C22 108.20(18) . . ?
N3 C20 C21 108.89(18) . . ?
C23 C20 C21 108.7(2) . . ?
C22 C20 C21 110.7(2) . . ?
N2 C5 C4 107.89(18) . . ?
N2 C10 C12 110.48(17) . . ?
N2 C10 C11 109.0(2) . . ?
C12 C10 C11 107.9(2) . . ?
N2 C10 C13 110.90(19) . . ?
C12 C10 C13 108.1(2) . . ?
C11 C10 C13 110.4(2) . . ?
C18 C17 C16 120.1(2) . . ?
N4 C24 C27 107.92(17) . . ?
N4 C24 C26 109.73(18) . . ?
C27 C24 C26 108.9(2) . . ?
N4 C24 C25 112.23(19) . . ?
C27 C24 C25 108.1(2) . . ?
C26 C24 C25 109.9(2) . . ?
B5 B9 B3 108.42(18) . . ?
B5 B9 B4 60.05(14) . . ?
B3 B9 B4 60.57(13) . . ?
B5 B9 B8 107.3(2) . . ?
B3 B9 B8 59.85(15) . . ?
B4 B9 B8 107.92(18) . . ?
B5 B9 B10 59.95(15) . . ?
B3 B9 B10 107.5(2) . . ?
B4 B9 B10 107.82(18) . . ?
B8 B9 B10 59.16(15) . . ?
C18 C19 C14 119.1(2) . . ?
C2 B6 B5 59.11(13) . . ?
C2 B6 B7 106.32(17) . . ?
B5 B6 B7 108.24(19) . . ?
C2 B6 B10 106.22(18) . . ?
B5 B6 B10 59.94(15) . . ?
B7 B6 B10 60.44(16) . . ?
C2 B6 B1 58.76(13) . . ?
B5 B6 B1 107.36(17) . . ?
B7 B6 B1 60.23(14) . . ?
B10 B6 B1 108.17(17) . . ?
C17 C16 C15 120.0(2) . . ?
N1 C6 C7 110.14(17) . . ?
N1 C6 C28 108.2(2) . . ?
C7 C6 C28 108.0(2) . . ?
N1 C6 C9 110.34(19) . . ?
C7 C6 C9 109.4(2) . . ?
C28 C6 C9 110.7(2) . . ?
B2 B7 B6 108.21(17) . . ?
B2 B7 B8 59.90(15) . . ?
B6 B7 B8 107.4(2) . . ?
B2 B7 B1 60.06(13) . . ?
B6 B7 B1 60.19(14) . . ?
B8 B7 B1 107.58(18) . . ?
B2 B7 B10 107.5(2) . . ?
B6 B7 B10 59.90(15) . . ?
B8 B7 B10 59.26(16) . . ?
B1 B7 B10 107.71(18) . . ?
C16 C15 C14 119.8(2) . . ?
N1 C4 C5 107.58(18) . . ?
C2 B4 C1 60.39(12) . . ?
C2 B4 B5 58.59(13) . . ?
C1 B4 B5 106.95(18) . . ?
C2 B4 B9 105.14(17) . . ?
C1 B4 B9 105.30(17) . . ?
B5 B4 B9 59.41(14) . . ?
C2 B4 B3 106.09(17) . . ?
C1 B4 B3 58.32(13) . . ?
B5 B4 B3 106.80(17) . . ?
B9 B4 B3 59.17(14) . . ?
C2 B1 C1 60.76(12) . . ?
C2 B1 B2 106.93(18) . . ?
C1 B1 B2 58.64(12) . . ?
C2 B1 B6 58.15(13) . . ?
C1 B1 B6 106.89(18) . . ?
B2 B1 B6 107.33(18) . . ?
C2 B1 B7 105.33(19) . . ?
C1 B1 B7 105.74(18) . . ?
B2 B1 B7 59.58(14) . . ?
B6 B1 B7 59.58(14) . . ?
C17 C18 C19 120.9(2) . . ?
B10 B8 B3 108.25(18) . . ?
B10 B8 B2 108.57(18) . . ?
B3 B8 B2 59.83(14) . . ?
B10 B8 B7 60.66(16) . . ?
B3 B8 B7 107.85(18) . . ?
B2 B8 B7 59.88(15) . . ?
B10 B8 B9 60.43(15) . . ?
B3 B8 B9 59.52(15) . . ?
B2 B8 B9 107.62(17) . . ?
B7 B8 B9 108.44(17) . . ?
C2 B5 B9 106.54(17) . . ?
C2 B5 B6 58.33(13) . . ?
B9 B5 B6 108.58(18) . . ?
C2 B5 B10 105.79(19) . . ?
B9 B5 B10 60.61(15) . . ?
B6 B5 B10 60.18(15) . . ?
C2 B5 B4 59.26(13) . . ?
B9 B5 B4 60.54(14) . . ?
B6 B5 B4 107.61(18) . . ?
B10 B5 B4 108.73(17) . . ?
C1 B3 B9 106.71(17) . . ?
C1 B3 B2 59.05(13) . . ?
B9 B3 B2 108.73(19) . . ?
C1 B3 B8 106.31(18) . . ?
B9 B3 B8 60.63(15) . . ?
B2 B3 B8 60.10(15) . . ?
C1 B3 B4 59.02(13) . . ?
B9 B3 B4 60.26(14) . . ?
B2 B3 B4 107.61(17) . . ?
B8 B3 B4 108.29(17) . . ?
B8 B10 B5 107.92(18) . . ?
B8 B10 B6 107.85(19) . . ?
B5 B10 B6 59.88(15) . . ?
B8 B10 B9 60.40(15) . . ?
B5 B10 B9 59.44(15) . . ?
B6 B10 B9 107.42(17) . . ?
B8 B10 B7 60.08(16) . . ?
B5 B10 B7 107.57(18) . . ?
B6 B10 B7 59.66(15) . . ?
B9 B10 B7 107.97(18) . . ?
C1 B2 B3 58.98(13) . . ?
C1 B2 B7 106.67(16) . . ?
B3 B2 B7 108.31(19) . . ?
C1 B2 B8 106.23(18) . . ?
B3 B2 B8 60.07(15) . . ?
B7 B2 B8 60.22(15) . . ?
C1 B2 B1 59.04(12) . . ?
B3 B2 B1 107.46(17) . . ?
B7 B2 B1 60.36(14) . . ?
B8 B2 B1 108.07(18) . . ?

_refine_diff_density_max         0.369
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.048



