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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_mo_220426_ly_lr0425_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2296081'
loop_
_audit_author_name
_audit_author_address
'liu rui'
;HangZhou Normal University
China
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2023-12-27 downloaded from the CCDC.
;
_audit_creation_date             2022-04-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H56 B10 N4 S2 Si2, 2(C6 H6)'
_chemical_formula_sum            'C44 H68 B10 N4 S2 Si2'
_chemical_formula_weight         881.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.3084(13)
_cell_length_b                   13.6054(13)
_cell_length_c                   16.2398(16)
_cell_angle_alpha                76.297(4)
_cell_angle_beta                 82.378(4)
_cell_angle_gamma                61.662(3)
_cell_volume                     2513.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8024
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1621 before and 0.0557 after correction.
The Ratio of minimum to maximum transmission is 0.8465.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32305
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.375
_diffrn_reflns_theta_min         1.981
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7107
_reflns_number_total             9919
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9919
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0543P)²+1.9720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1415
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C24(H24), C25(H25), C26(H26),
 C27(H27), C28(H28), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
  C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44)
2.b Fitted hexagon refined as free rotating group:
 C39(C40,C41,C42,C43,C44)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C)
2.d Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9A),
 B10(H10A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.62953(6) 0.56290(6) 0.63931(5) 0.03336(18) Uani 1 1 d . . . . .
S2 S 0.66850(6) 0.80997(6) 0.64589(5) 0.03363(18) Uani 1 1 d . . . . .
Si1 Si 0.46951(6) 0.64973(5) 0.67488(5) 0.02442(17) Uani 1 1 d . . . . .
Si2 Si 0.64108(6) 0.78054(6) 0.76895(5) 0.02389(17) Uani 1 1 d . . . . .
N1 N 0.37274(17) 0.58779(17) 0.68307(15) 0.0271(5) Uani 1 1 d . . . . .
N2 N 0.35241(17) 0.74639(17) 0.60214(15) 0.0256(5) Uani 1 1 d . . . . .
N3 N 0.65041(17) 0.87172(17) 0.83072(15) 0.0247(5) Uani 1 1 d . . . . .
N4 N 0.75436(17) 0.69020(17) 0.84539(15) 0.0261(5) Uani 1 1 d . . . . .
C1 C 0.4298(2) 0.7160(2) 0.77631(17) 0.0236(6) Uani 1 1 d . . . . .
C2 C 0.5072(2) 0.7639(2) 0.82018(17) 0.0240(6) Uani 1 1 d . . . . .
C3 C 0.3044(2) 0.6759(2) 0.62513(18) 0.0270(6) Uani 1 1 d . . . . .
C4 C 0.3851(2) 0.4688(2) 0.7041(2) 0.0347(7) Uani 1 1 d . . . . .
C5 C 0.4828(3) 0.3967(2) 0.7665(2) 0.0426(8) Uani 1 1 d . . . . .
H5A H 0.551691 0.402478 0.742091 0.064 Uiso 1 1 calc GR . . . .
H5B H 0.497990 0.316893 0.777501 0.064 Uiso 1 1 calc GR . . . .
H5C H 0.461351 0.424482 0.819762 0.064 Uiso 1 1 calc GR . . . .
C6 C 0.4192(3) 0.4208(3) 0.6232(2) 0.0529(9) Uani 1 1 d . . . . .
H6A H 0.356375 0.463921 0.583302 0.079 Uiso 1 1 calc GR . . . .
H6B H 0.435852 0.340516 0.636889 0.079 Uiso 1 1 calc GR . . . .
H6C H 0.487260 0.427181 0.597371 0.079 Uiso 1 1 calc GR . . . .
C7 C 0.2753(3) 0.4670(3) 0.7443(3) 0.0530(10) Uani 1 1 d . . . . .
H7A H 0.250612 0.506900 0.791794 0.080 Uiso 1 1 calc GR . . . .
H7B H 0.289428 0.387844 0.764952 0.080 Uiso 1 1 calc GR . . . .
H7C H 0.215537 0.504952 0.701891 0.080 Uiso 1 1 calc GR . . . .
C8 C 0.1929(2) 0.6952(2) 0.5975(2) 0.0328(7) Uani 1 1 d . . . . .
C9 C 0.1839(3) 0.6650(2) 0.5240(2) 0.0421(8) Uani 1 1 d . . . . .
H9 H 0.249217 0.632622 0.488665 0.050 Uiso 1 1 calc R . . . .
C10 C 0.0773(3) 0.6829(3) 0.5025(3) 0.0536(10) Uani 1 1 d . . . . .
H10 H 0.070164 0.662827 0.452179 0.064 Uiso 1 1 calc R . . . .
C11 C -0.0175(3) 0.7295(3) 0.5538(3) 0.0573(11) Uani 1 1 d . . . . .
H11 H -0.089562 0.741164 0.538827 0.069 Uiso 1 1 calc R . . . .
C12 C -0.0079(3) 0.7592(3) 0.6270(3) 0.0546(10) Uani 1 1 d . . . . .
H12 H -0.073508 0.791304 0.662140 0.066 Uiso 1 1 calc R . . . .
C13 C 0.0974(2) 0.7423(2) 0.6495(2) 0.0426(8) Uani 1 1 d . . . . .
H13 H 0.103902 0.762787 0.699784 0.051 Uiso 1 1 calc R . . . .
C14 C 0.3129(2) 0.8578(2) 0.54015(19) 0.0297(6) Uani 1 1 d . . . . .
C15 C 0.2878(3) 0.8460(3) 0.4546(2) 0.0457(8) Uani 1 1 d . . . . .
H15A H 0.351102 0.777804 0.437812 0.069 Uiso 1 1 calc GR . . . .
H15B H 0.279198 0.913418 0.411581 0.069 Uiso 1 1 calc GR . . . .
H15C H 0.217099 0.839114 0.459548 0.069 Uiso 1 1 calc GR . . . .
C16 C 0.2073(2) 0.9517(2) 0.5743(2) 0.0392(7) Uani 1 1 d . . . . .
H16A H 0.144640 0.931321 0.583495 0.059 Uiso 1 1 calc GR . . . .
H16B H 0.184465 1.023748 0.533170 0.059 Uiso 1 1 calc GR . . . .
H16C H 0.225028 0.960154 0.628077 0.059 Uiso 1 1 calc GR . . . .
C17 C 0.4136(2) 0.8852(2) 0.5269(2) 0.0386(7) Uani 1 1 d . . . . .
H17A H 0.435684 0.886466 0.581715 0.058 Uiso 1 1 calc GR . . . .
H17B H 0.391165 0.959955 0.489406 0.058 Uiso 1 1 calc GR . . . .
H17C H 0.478305 0.826883 0.501123 0.058 Uiso 1 1 calc GR . . . .
C18 C 0.7365(2) 0.7813(2) 0.87526(18) 0.0255(6) Uani 1 1 d . . . . .
C19 C 0.6213(2) 0.9956(2) 0.81653(19) 0.0294(6) Uani 1 1 d . . . . .
C20 C 0.7270(3) 1.0095(3) 0.7801(2) 0.0437(8) Uani 1 1 d . . . . .
H20A H 0.783936 0.977022 0.824256 0.066 Uiso 1 1 calc GR . . . .
H20B H 0.705308 1.090689 0.760122 0.066 Uiso 1 1 calc GR . . . .
H20C H 0.759267 0.969825 0.732621 0.066 Uiso 1 1 calc GR . . . .
C21 C 0.5285(2) 1.0612(2) 0.7498(2) 0.0340(7) Uani 1 1 d . . . . .
H21A H 0.555899 1.029859 0.698080 0.051 Uiso 1 1 calc GR . . . .
H21B H 0.510448 1.141821 0.736840 0.051 Uiso 1 1 calc GR . . . .
H21C H 0.459636 1.053729 0.771764 0.051 Uiso 1 1 calc GR . . . .
C22 C 0.5781(3) 1.0418(2) 0.8978(2) 0.0406(8) Uani 1 1 d . . . . .
H22A H 0.513024 1.028212 0.921347 0.061 Uiso 1 1 calc GR . . . .
H22B H 0.554075 1.123804 0.885383 0.061 Uiso 1 1 calc GR . . . .
H22C H 0.639366 1.003011 0.939016 0.061 Uiso 1 1 calc GR . . . .
C23 C 0.7925(2) 0.7836(2) 0.94769(18) 0.0277(6) Uani 1 1 d . . . . .
C24 C 0.7398(2) 0.7806(2) 1.02742(19) 0.0322(6) Uani 1 1 d . . . . .
H24 H 0.671305 0.773524 1.034973 0.039 Uiso 1 1 calc R . . . .
C25 C 0.7861(2) 0.7876(2) 1.0959(2) 0.0363(7) Uani 1 1 d . . . . .
H25 H 0.749559 0.785152 1.150153 0.044 Uiso 1 1 calc R . . . .
C26 C 0.8858(2) 0.7982(2) 1.0852(2) 0.0354(7) Uani 1 1 d . . . . .
H26 H 0.917358 0.804020 1.131848 0.043 Uiso 1 1 calc R . . . .
C27 C 0.9389(2) 0.8003(2) 1.0062(2) 0.0364(7) Uani 1 1 d . . . . .
H27 H 1.007498 0.807099 0.999001 0.044 Uiso 1 1 calc R . . . .
C28 C 0.8938(2) 0.7927(2) 0.9374(2) 0.0328(6) Uani 1 1 d . . . . .
H28 H 0.931487 0.793573 0.883471 0.039 Uiso 1 1 calc R . . . .
C29 C 0.8397(2) 0.5674(2) 0.8702(2) 0.0333(7) Uani 1 1 d . . . . .
C30 C 0.8340(2) 0.5088(2) 0.8031(2) 0.0435(8) Uani 1 1 d . . . . .
H30A H 0.755781 0.520589 0.800766 0.065 Uiso 1 1 calc GR . . . .
H30B H 0.885878 0.427032 0.817586 0.065 Uiso 1 1 calc GR . . . .
H30C H 0.856688 0.541210 0.747694 0.065 Uiso 1 1 calc GR . . . .
C31 C 0.8098(3) 0.5151(2) 0.9581(2) 0.0449(8) Uani 1 1 d . . . . .
H31A H 0.810495 0.556233 0.999905 0.067 Uiso 1 1 calc GR . . . .
H31B H 0.866160 0.434796 0.973109 0.067 Uiso 1 1 calc GR . . . .
H31C H 0.733691 0.520831 0.957538 0.067 Uiso 1 1 calc GR . . . .
C32 C 0.9601(2) 0.5549(3) 0.8683(3) 0.0489(9) Uani 1 1 d . . . . .
H32A H 0.973367 0.599532 0.815027 0.073 Uiso 1 1 calc GR . . . .
H32B H 1.015935 0.474498 0.872601 0.073 Uiso 1 1 calc GR . . . .
H32C H 0.968419 0.582787 0.916143 0.073 Uiso 1 1 calc GR . . . .
B1 B 0.3782(2) 0.8599(2) 0.7737(2) 0.0263(7) Uani 1 1 d . . . . .
H1 H 0.371503 0.922631 0.713245 0.032 Uiso 1 1 calc R . . . .
B2 B 0.4138(2) 0.8719(2) 0.8718(2) 0.0284(7) Uani 1 1 d . . . . .
H2 H 0.428379 0.944873 0.876858 0.034 Uiso 1 1 calc R . . . .
B3 B 0.4963(3) 0.7328(3) 0.9284(2) 0.0299(7) Uani 1 1 d . . . . .
H3 H 0.566454 0.712236 0.970718 0.036 Uiso 1 1 calc R . . . .
B4 B 0.5087(2) 0.6349(2) 0.8663(2) 0.0267(7) Uani 1 1 d . . . . .
H4 H 0.586434 0.550952 0.866059 0.032 Uiso 1 1 calc R . . . .
B5 B 0.3680(2) 0.6545(2) 0.8587(2) 0.0281(7) Uani 1 1 d . . . . .
H5 H 0.352333 0.581662 0.855187 0.034 Uiso 1 1 calc R . . . .
B6 B 0.2871(2) 0.7936(2) 0.8002(2) 0.0280(7) Uani 1 1 d . . . . .
H6 H 0.217449 0.813909 0.757449 0.034 Uiso 1 1 calc R . . . .
B7 B 0.2759(3) 0.8918(3) 0.8593(2) 0.0316(7) Uani 1 1 d . . . . .
H7 H 0.199178 0.977345 0.855375 0.038 Uiso 1 1 calc R . . . .
B8 B 0.3495(3) 0.8123(3) 0.9563(2) 0.0337(7) Uani 1 1 d . . . . .
H8 H 0.321616 0.844550 1.016978 0.040 Uiso 1 1 calc R . . . .
B9 B 0.4084(3) 0.6643(3) 0.9545(2) 0.0327(7) Uani 1 1 d . . . . .
H9A H 0.419875 0.598693 1.013982 0.039 Uiso 1 1 calc R . . . .
B10 B 0.2711(3) 0.7634(3) 0.9118(2) 0.0331(7) Uani 1 1 d . . . . .
H10A H 0.190822 0.763650 0.943279 0.040 Uiso 1 1 calc R . . . .
C33 C 0.2707(3) 1.1887(3) 0.6142(2) 0.0459(8) Uani 1 1 d . . . . .
H33 H 0.335933 1.117065 0.613895 0.055 Uiso 1 1 calc R . . . .
C34 C 0.1864(3) 1.1986(3) 0.6759(2) 0.0512(9) Uani 1 1 d . . . . .
H34 H 0.193046 1.133774 0.717615 0.061 Uiso 1 1 calc R . . . .
C35 C 0.0919(3) 1.3038(3) 0.6767(2) 0.0506(9) Uani 1 1 d . . . . .
H35 H 0.033395 1.311269 0.718895 0.061 Uiso 1 1 calc R . . . .
C36 C 0.0830(3) 1.3973(3) 0.6159(2) 0.0493(9) Uani 1 1 d . . . . .
H36 H 0.018847 1.469644 0.616537 0.059 Uiso 1 1 calc R . . . .
C37 C 0.1674(3) 1.3855(3) 0.5545(2) 0.0485(9) Uani 1 1 d . . . . .
H37 H 0.160908 1.449957 0.512518 0.058 Uiso 1 1 calc R . . . .
C38 C 0.2609(3) 1.2816(3) 0.5532(2) 0.0448(8) Uani 1 1 d . . . . .
H38 H 0.318581 1.274168 0.510343 0.054 Uiso 1 1 calc R . . . .
C39 C 0.9115(2) 0.1518(3) 0.70518(15) 0.0651(12) Uani 1 1 d . . . . .
H39 H 0.921613 0.159570 0.645385 0.078 Uiso 1 1 calc R . . . .
C40 C 0.82837(19) 0.24256(17) 0.7399(3) 0.095(2) Uani 1 1 d G . . . .
H40 H 0.781734 0.312279 0.703800 0.114 Uiso 1 1 calc R . . . .
C41 C 0.8135(2) 0.2313(3) 0.8274(3) 0.105(2) Uani 1 1 d G . . . .
H41 H 0.756723 0.293254 0.851077 0.126 Uiso 1 1 calc R . . . .
C42 C 0.8817(3) 0.1292(4) 0.88015(16) 0.0950(19) Uani 1 1 d G . . . .
H42 H 0.871590 0.121522 0.939940 0.114 Uiso 1 1 calc R . . . .
C43 C 0.9648(2) 0.0385(2) 0.84545(17) 0.0692(13) Uani 1 1 d G . . . .
H43 H 1.011470 -0.031187 0.881527 0.083 Uiso 1 1 calc R . . . .
C44 C 0.97969(18) 0.04983(18) 0.75796(18) 0.0551(10) Uani 1 1 d G . . . .
H44 H 1.036482 -0.012165 0.734250 0.066 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 Si1 1.9681(10) . ?
S2 Si2 1.9632(11) . ?
Si1 N1 1.822(2) . ?
Si1 N2 1.833(2) . ?
Si1 C1 1.956(3) . ?
Si1 C3 2.280(3) . ?
Si2 N3 1.825(2) . ?
Si2 N4 1.827(2) . ?
Si2 C2 1.954(2) . ?
Si2 C18 2.279(3) . ?
N1 C3 1.344(3) . ?
N1 C4 1.505(3) . ?
N2 C3 1.348(3) . ?
N2 C14 1.499(3) . ?
N3 C18 1.345(3) . ?
N3 C19 1.505(3) . ?
N4 C18 1.342(3) . ?
N4 C29 1.498(3) . ?
C1 C2 1.745(3) . ?
C1 B1 1.732(4) . ?
C1 B4 1.732(4) . ?
C1 B5 1.731(4) . ?
C1 B6 1.722(4) . ?
C2 B1 1.723(4) . ?
C2 B2 1.727(4) . ?
C2 B3 1.711(4) . ?
C2 B4 1.728(3) . ?
C3 C8 1.490(3) . ?
C4 C5 1.533(4) . ?
C4 C6 1.525(5) . ?
C4 C7 1.528(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.389(4) . ?
C8 C13 1.392(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.399(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.533(4) . ?
C14 C16 1.530(4) . ?
C14 C17 1.530(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.488(4) . ?
C19 C20 1.531(4) . ?
C19 C21 1.532(4) . ?
C19 C22 1.522(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.390(4) . ?
C23 C28 1.396(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.524(4) . ?
C29 C31 1.529(4) . ?
C29 C32 1.526(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
B1 H1 1.1200 . ?
B1 B2 1.785(5) . ?
B1 B6 1.786(4) . ?
B1 B7 1.789(5) . ?
B2 H2 1.1200 . ?
B2 B3 1.762(4) . ?
B2 B7 1.757(4) . ?
B2 B8 1.759(4) . ?
B3 H3 1.1200 . ?
B3 B4 1.788(5) . ?
B3 B8 1.783(4) . ?
B3 B9 1.770(4) . ?
B4 H4 1.1200 . ?
B4 B5 1.779(4) . ?
B4 B9 1.803(5) . ?
B5 H5 1.1200 . ?
B5 B6 1.769(4) . ?
B5 B9 1.765(5) . ?
B5 B10 1.761(5) . ?
B6 H6 1.1200 . ?
B6 B7 1.763(5) . ?
B6 B10 1.768(5) . ?
B7 H7 1.1200 . ?
B7 B8 1.791(5) . ?
B7 B10 1.780(4) . ?
B8 H8 1.1200 . ?
B8 B9 1.787(5) . ?
B8 B10 1.773(4) . ?
B9 H9A 1.1200 . ?
B9 B10 1.786(5) . ?
B10 H10A 1.1200 . ?
C33 H33 0.9500 . ?
C33 C34 1.380(5) . ?
C33 C38 1.371(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.378(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.374(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.372(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C39 C44 1.3900 . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C42 1.3900 . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?

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
S1 Si1 C3 130.65(8) . . ?
N1 Si1 S1 119.02(8) . . ?
N1 Si1 N2 72.34(9) . . ?
N1 Si1 C1 102.81(11) . . ?
N1 Si1 C3 36.11(9) . . ?
N2 Si1 S1 124.64(9) . . ?
N2 Si1 C1 105.03(10) . . ?
N2 Si1 C3 36.23(9) . . ?
C1 Si1 S1 121.54(8) . . ?
C1 Si1 C3 107.41(10) . . ?
S2 Si2 C18 129.30(7) . . ?
N3 Si2 S2 118.34(8) . . ?
N3 Si2 N4 72.25(9) . . ?
N3 Si2 C2 102.36(11) . . ?
N3 Si2 C18 36.16(9) . . ?
N4 Si2 S2 123.68(8) . . ?
N4 Si2 C2 105.16(10) . . ?
N4 Si2 C18 36.09(9) . . ?
C2 Si2 S2 122.88(9) . . ?
C2 Si2 C18 107.40(11) . . ?
C3 N1 Si1 90.88(14) . . ?
C3 N1 C4 127.2(2) . . ?
C4 N1 Si1 135.28(17) . . ?
C3 N2 Si1 90.26(15) . . ?
C3 N2 C14 129.7(2) . . ?
C14 N2 Si1 139.99(16) . . ?
C18 N3 Si2 90.64(16) . . ?
C18 N3 C19 128.5(2) . . ?
C19 N3 Si2 135.56(18) . . ?
C18 N4 Si2 90.62(15) . . ?
C18 N4 C29 130.3(2) . . ?
C29 N4 Si2 139.05(19) . . ?
C2 C1 Si1 127.43(16) . . ?
B1 C1 Si1 123.75(18) . . ?
B1 C1 C2 59.40(14) . . ?
B1 C1 B4 110.6(2) . . ?
B4 C1 Si1 118.05(17) . . ?
B4 C1 C2 59.60(14) . . ?
B5 C1 Si1 114.94(16) . . ?
B5 C1 C2 108.0(2) . . ?
B5 C1 B1 111.8(2) . . ?
B5 C1 B4 61.83(16) . . ?
B6 C1 Si1 117.81(17) . . ?
B6 C1 C2 108.4(2) . . ?
B6 C1 B1 62.24(15) . . ?
B6 C1 B4 112.1(2) . . ?
B6 C1 B5 61.62(16) . . ?
C1 C2 Si2 126.27(18) . . ?
B1 C2 Si2 116.47(16) . . ?
B1 C2 C1 59.92(14) . . ?
B1 C2 B2 62.30(17) . . ?
B1 C2 B4 111.22(18) . . ?
B2 C2 Si2 114.11(15) . . ?
B2 C2 C1 109.06(18) . . ?
B2 C2 B4 112.4(2) . . ?
B3 C2 Si2 118.23(16) . . ?
B3 C2 C1 109.58(18) . . ?
B3 C2 B1 112.8(2) . . ?
B3 C2 B2 61.66(18) . . ?
B3 C2 B4 62.65(17) . . ?
B4 C2 Si2 124.34(17) . . ?
B4 C2 C1 59.83(15) . . ?
N1 C3 Si1 53.01(12) . . ?
N1 C3 N2 106.5(2) . . ?
N1 C3 C8 126.2(2) . . ?
N2 C3 Si1 53.50(12) . . ?
N2 C3 C8 127.2(2) . . ?
C8 C3 Si1 176.5(2) . . ?
N1 C4 C5 107.3(2) . . ?
N1 C4 C6 108.5(2) . . ?
N1 C4 C7 111.4(2) . . ?
C6 C4 C5 108.2(3) . . ?
C6 C4 C7 111.6(3) . . ?
C7 C4 C5 109.7(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C3 121.9(3) . . ?
C9 C8 C13 120.5(3) . . ?
C13 C8 C3 117.6(3) . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.1(3) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 119.4(3) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
N2 C14 C15 110.7(2) . . ?
N2 C14 C16 111.2(2) . . ?
N2 C14 C17 105.7(2) . . ?
C16 C14 C15 110.2(2) . . ?
C17 C14 C15 107.9(3) . . ?
C17 C14 C16 111.0(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 Si2 53.19(13) . . ?
N3 C18 C23 125.4(2) . . ?
N4 C18 Si2 53.30(13) . . ?
N4 C18 N3 106.5(2) . . ?
N4 C18 C23 127.9(2) . . ?
C23 C18 Si2 176.66(19) . . ?
N3 C19 C20 108.8(2) . . ?
N3 C19 C21 107.5(2) . . ?
N3 C19 C22 111.6(2) . . ?
C20 C19 C21 107.9(2) . . ?
C22 C19 C20 111.1(2) . . ?
C22 C19 C21 109.8(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C18 118.6(2) . . ?
C24 C23 C28 119.3(3) . . ?
C28 C23 C18 122.1(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 119.9(3) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(3) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.0(3) . . ?
C28 C27 H27 119.5 . . ?
C23 C28 H28 120.2 . . ?
C27 C28 C23 119.5(3) . . ?
C27 C28 H28 120.2 . . ?
N4 C29 C30 105.8(2) . . ?
N4 C29 C31 110.6(2) . . ?
N4 C29 C32 110.7(2) . . ?
C30 C29 C31 110.7(2) . . ?
C30 C29 C32 108.4(3) . . ?
C32 C29 C31 110.5(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C1 B1 H1 122.3 . . ?
C1 B1 B2 107.0(2) . . ?
C1 B1 B6 58.60(15) . . ?
C1 B1 B7 105.7(2) . . ?
C2 B1 C1 60.68(14) . . ?
C2 B1 H1 122.4 . . ?
C2 B1 B2 58.95(16) . . ?
C2 B1 B6 106.59(19) . . ?
C2 B1 B7 105.6(2) . . ?
B2 B1 H1 122.7 . . ?
B2 B1 B6 106.2(2) . . ?
B2 B1 B7 58.89(17) . . ?
B6 B1 H1 122.9 . . ?
B6 B1 B7 59.13(17) . . ?
B7 B1 H1 123.4 . . ?
C2 B2 B1 58.75(16) . . ?
C2 B2 H2 123.6 . . ?
C2 B2 B3 58.73(17) . . ?
C2 B2 B7 106.9(2) . . ?
C2 B2 B8 107.2(2) . . ?
B1 B2 H2 121.6 . . ?
B3 B2 B1 107.5(2) . . ?
B3 B2 H2 121.6 . . ?
B7 B2 B1 60.67(18) . . ?
B7 B2 H2 120.9 . . ?
B7 B2 B3 109.3(2) . . ?
B7 B2 B8 61.26(18) . . ?
B8 B2 B1 109.6(2) . . ?
B8 B2 H2 120.6 . . ?
B8 B2 B3 60.87(18) . . ?
C2 B3 B2 59.61(17) . . ?
C2 B3 H3 122.9 . . ?
C2 B3 B4 59.15(16) . . ?
C2 B3 B8 106.8(2) . . ?
C2 B3 B9 107.2(2) . . ?
B2 B3 H3 122.0 . . ?
B2 B3 B4 107.9(2) . . ?
B2 B3 B8 59.48(17) . . ?
B2 B3 B9 108.0(2) . . ?
B4 B3 H3 121.2 . . ?
B8 B3 H3 121.8 . . ?
B8 B3 B4 108.9(2) . . ?
B9 B3 H3 121.4 . . ?
B9 B3 B4 60.89(18) . . ?
B9 B3 B8 60.39(18) . . ?
C1 B4 B3 106.66(19) . . ?
C1 B4 H4 122.2 . . ?
C1 B4 B5 59.03(16) . . ?
C1 B4 B9 105.8(2) . . ?
C2 B4 C1 60.57(14) . . ?
C2 B4 B3 58.20(16) . . ?
C2 B4 H4 122.9 . . ?
C2 B4 B5 106.56(19) . . ?
C2 B4 B9 105.0(2) . . ?
B3 B4 H4 122.9 . . ?
B3 B4 B9 59.06(17) . . ?
B5 B4 B3 106.2(2) . . ?
B5 B4 H4 122.7 . . ?
B5 B4 B9 59.03(18) . . ?
B9 B4 H4 123.5 . . ?
C1 B5 B4 59.13(15) . . ?
C1 B5 H5 123.2 . . ?
C1 B5 B6 58.96(15) . . ?
C1 B5 B9 107.59(19) . . ?
C1 B5 B10 106.9(2) . . ?
B4 B5 H5 121.2 . . ?
B6 B5 B4 107.73(18) . . ?
B6 B5 H5 121.9 . . ?
B9 B5 B4 61.15(18) . . ?
B9 B5 H5 120.8 . . ?
B9 B5 B6 108.9(2) . . ?
B10 B5 B4 109.4(2) . . ?
B10 B5 H5 121.3 . . ?
B10 B5 B6 60.11(19) . . ?
B10 B5 B9 60.89(19) . . ?
C1 B6 B1 59.15(15) . . ?
C1 B6 B5 59.42(15) . . ?
C1 B6 H6 122.9 . . ?
C1 B6 B7 107.3(2) . . ?
C1 B6 B10 106.9(2) . . ?
B1 B6 H6 121.6 . . ?
B5 B6 B1 107.53(19) . . ?
B5 B6 H6 122.0 . . ?
B7 B6 B1 60.52(17) . . ?
B7 B6 B5 108.2(2) . . ?
B7 B6 H6 121.4 . . ?
B7 B6 B10 60.54(19) . . ?
B10 B6 B1 108.5(2) . . ?
B10 B6 B5 59.73(18) . . ?
B10 B6 H6 121.7 . . ?
B1 B7 H7 121.4 . . ?
B1 B7 B8 108.0(2) . . ?
B2 B7 B1 60.44(18) . . ?
B2 B7 B6 108.4(2) . . ?
B2 B7 H7 121.9 . . ?
B2 B7 B8 59.43(17) . . ?
B2 B7 B10 107.1(2) . . ?
B6 B7 B1 60.35(17) . . ?
B6 B7 H7 121.5 . . ?
B6 B7 B8 107.8(2) . . ?
B6 B7 B10 59.84(18) . . ?
B8 B7 H7 122.1 . . ?
B10 B7 B1 107.9(2) . . ?
B10 B7 H7 122.3 . . ?
B10 B7 B8 59.53(18) . . ?
B2 B8 B3 59.65(17) . . ?
B2 B8 B7 59.31(17) . . ?
B2 B8 H8 122.3 . . ?
B2 B8 B9 107.3(2) . . ?
B2 B8 B10 107.3(2) . . ?
B3 B8 B7 106.9(2) . . ?
B3 B8 H8 122.4 . . ?
B3 B8 B9 59.43(17) . . ?
B7 B8 H8 122.2 . . ?
B9 B8 B7 107.8(2) . . ?
B9 B8 H8 121.8 . . ?
B10 B8 B3 107.3(2) . . ?
B10 B8 B7 59.92(18) . . ?
B10 B8 H8 121.8 . . ?
B10 B8 B9 60.24(18) . . ?
B3 B9 B4 60.05(18) . . ?
B3 B9 B8 60.18(17) . . ?
B3 B9 H9A 121.8 . . ?
B3 B9 B10 107.3(2) . . ?
B4 B9 H9A 121.8 . . ?
B5 B9 B3 107.6(2) . . ?
B5 B9 B4 59.82(18) . . ?
B5 B9 B8 107.4(2) . . ?
B5 B9 H9A 122.1 . . ?
B5 B9 B10 59.45(19) . . ?
B8 B9 B4 108.1(2) . . ?
B8 B9 H9A 121.8 . . ?
B10 B9 B4 107.2(2) . . ?
B10 B9 B8 59.48(18) . . ?
B10 B9 H9A 122.5 . . ?
B5 B10 B6 60.16(18) . . ?
B5 B10 B7 107.8(2) . . ?
B5 B10 B8 108.2(2) . . ?
B5 B10 B9 59.67(19) . . ?
B5 B10 H10A 121.9 . . ?
B6 B10 B7 59.62(18) . . ?
B6 B10 B8 108.4(2) . . ?
B6 B10 B9 108.0(2) . . ?
B6 B10 H10A 121.7 . . ?
B7 B10 B9 108.3(2) . . ?
B7 B10 H10A 121.7 . . ?
B8 B10 B7 60.54(18) . . ?
B8 B10 B9 60.28(18) . . ?
B8 B10 H10A 121.2 . . ?
B9 B10 H10A 121.7 . . ?
C34 C33 H33 119.8 . . ?
C38 C33 H33 119.8 . . ?
C38 C33 C34 120.5(3) . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.5(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(3) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.7(3) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.7(3) . . ?
C38 C37 H37 119.6 . . ?
C33 C38 C37 119.7(3) . . ?
C33 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C44 120.0 . . ?
C44 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C39 C44 H44 120.0 . . ?
C43 C44 C39 120.0 . . ?
C43 C44 H44 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 Si1 N1 C3 -120.24(15) . . . . ?
S1 Si1 N1 C4 30.7(3) . . . . ?
S1 Si1 N2 C3 113.38(16) . . . . ?
S1 Si1 N2 C14 -66.9(3) . . . . ?
S2 Si2 N3 C18 -118.79(14) . . . . ?
S2 Si2 N3 C19 35.3(3) . . . . ?
S2 Si2 N4 C18 112.22(15) . . . . ?
S2 Si2 N4 C29 -66.3(3) . . . . ?
Si1 N1 C3 N2 -0.2(2) . . . . ?
Si1 N1 C3 C8 -175.8(3) . . . . ?
Si1 N1 C4 C5 31.1(4) . . . . ?
Si1 N1 C4 C6 -85.6(3) . . . . ?
Si1 N1 C4 C7 151.2(2) . . . . ?
Si1 N2 C3 N1 0.2(2) . . . . ?
Si1 N2 C3 C8 175.7(3) . . . . ?
Si1 N2 C14 C15 128.5(3) . . . . ?
Si1 N2 C14 C16 -108.6(3) . . . . ?
Si1 N2 C14 C17 11.9(4) . . . . ?
Si1 C1 C2 Si2 8.8(3) . . . . ?
Si1 C1 C2 B1 111.1(2) . . . . ?
Si1 C1 C2 B2 150.91(18) . . . . ?
Si1 C1 C2 B3 -143.31(19) . . . . ?
Si1 C1 C2 B4 -103.7(2) . . . . ?
Si1 C1 B1 C2 -117.0(2) . . . . ?
Si1 C1 B1 B2 -154.74(17) . . . . ?
Si1 C1 B1 B6 106.4(2) . . . . ?
Si1 C1 B1 B7 143.62(18) . . . . ?
Si1 C1 B4 C2 119.06(19) . . . . ?
Si1 C1 B4 B3 155.90(16) . . . . ?
Si1 C1 B4 B5 -104.88(19) . . . . ?
Si1 C1 B4 B9 -142.33(17) . . . . ?
Si1 C1 B5 B4 109.83(19) . . . . ?
Si1 C1 B5 B6 -109.48(19) . . . . ?
Si1 C1 B5 B9 148.65(18) . . . . ?
Si1 C1 B5 B10 -147.28(18) . . . . ?
Si1 C1 B6 B1 -115.6(2) . . . . ?
Si1 C1 B6 B5 104.89(19) . . . . ?
Si1 C1 B6 B7 -153.81(18) . . . . ?
Si1 C1 B6 B10 142.53(17) . . . . ?
Si2 N3 C18 N4 -0.6(2) . . . . ?
Si2 N3 C18 C23 -176.2(2) . . . . ?
Si2 N3 C19 C20 -91.9(3) . . . . ?
Si2 N3 C19 C21 24.7(3) . . . . ?
Si2 N3 C19 C22 145.1(2) . . . . ?
Si2 N4 C18 N3 0.6(2) . . . . ?
Si2 N4 C18 C23 176.1(2) . . . . ?
Si2 N4 C29 C30 8.6(4) . . . . ?
Si2 N4 C29 C31 -111.3(3) . . . . ?
Si2 N4 C29 C32 125.9(3) . . . . ?
Si2 C2 B1 C1 118.4(2) . . . . ?
Si2 C2 B1 B2 -104.72(19) . . . . ?
Si2 C2 B1 B6 156.11(19) . . . . ?
Si2 C2 B1 B7 -142.10(18) . . . . ?
Si2 C2 B2 B1 108.45(19) . . . . ?
Si2 C2 B2 B3 -110.33(19) . . . . ?
Si2 C2 B2 B7 146.92(18) . . . . ?
Si2 C2 B2 B8 -148.69(18) . . . . ?
Si2 C2 B3 B2 103.73(19) . . . . ?
Si2 C2 B3 B4 -116.3(2) . . . . ?
Si2 C2 B3 B8 141.37(17) . . . . ?
Si2 C2 B3 B9 -155.17(18) . . . . ?
Si2 C2 B4 C1 -115.6(2) . . . . ?
Si2 C2 B4 B3 107.0(2) . . . . ?
Si2 C2 B4 B5 -153.9(2) . . . . ?
Si2 C2 B4 B9 144.49(19) . . . . ?
N1 Si1 N2 C3 -0.13(16) . . . . ?
N1 Si1 N2 C14 179.6(3) . . . . ?
N1 C3 C8 C9 -98.1(4) . . . . ?
N1 C3 C8 C13 80.2(4) . . . . ?
N2 Si1 N1 C3 0.13(16) . . . . ?
N2 Si1 N1 C4 151.1(3) . . . . ?
N2 C3 C8 C9 87.2(4) . . . . ?
N2 C3 C8 C13 -94.4(4) . . . . ?
N3 Si2 N4 C18 -0.47(15) . . . . ?
N3 Si2 N4 C29 -178.9(3) . . . . ?
N3 C18 C23 C24 81.3(3) . . . . ?
N3 C18 C23 C28 -96.5(3) . . . . ?
N4 Si2 N3 C18 0.47(15) . . . . ?
N4 Si2 N3 C19 154.6(3) . . . . ?
N4 C18 C23 C24 -93.3(3) . . . . ?
N4 C18 C23 C28 88.8(3) . . . . ?
C1 Si1 N1 C3 102.05(17) . . . . ?
C1 Si1 N1 C4 -107.0(3) . . . . ?
C1 Si1 N2 C3 -99.07(17) . . . . ?
C1 Si1 N2 C14 80.7(3) . . . . ?
C1 C2 B1 B2 136.9(2) . . . . ?
C1 C2 B1 B6 37.7(2) . . . . ?
C1 C2 B1 B7 99.5(2) . . . . ?
C1 C2 B2 B1 -38.72(18) . . . . ?
C1 C2 B2 B3 102.50(19) . . . . ?
C1 C2 B2 B7 -0.3(3) . . . . ?
C1 C2 B2 B8 64.1(2) . . . . ?
C1 C2 B3 B2 -101.7(2) . . . . ?
C1 C2 B3 B4 38.32(18) . . . . ?
C1 C2 B3 B8 -64.0(2) . . . . ?
C1 C2 B3 B9 -0.6(3) . . . . ?
C1 C2 B4 B3 -137.5(2) . . . . ?
C1 C2 B4 B5 -38.4(2) . . . . ?
C1 C2 B4 B9 -99.9(2) . . . . ?
C1 B1 B2 C2 38.53(17) . . . . ?
C1 B1 B2 B3 4.4(3) . . . . ?
C1 B1 B2 B7 -98.4(2) . . . . ?
C1 B1 B2 B8 -60.2(3) . . . . ?
C1 B1 B6 B5 35.9(2) . . . . ?
C1 B1 B6 B7 137.3(2) . . . . ?
C1 B1 B6 B10 99.1(2) . . . . ?
C1 B1 B7 B2 100.7(2) . . . . ?
C1 B1 B7 B6 -36.98(19) . . . . ?
C1 B1 B7 B8 63.7(2) . . . . ?
C1 B1 B7 B10 0.8(3) . . . . ?
C1 B4 B5 B6 -34.7(2) . . . . ?
C1 B4 B5 B9 -137.0(2) . . . . ?
C1 B4 B5 B10 -98.5(2) . . . . ?
C1 B4 B9 B3 -100.2(2) . . . . ?
C1 B4 B9 B5 37.45(18) . . . . ?
C1 B4 B9 B8 -62.6(3) . . . . ?
C1 B4 B9 B10 0.2(3) . . . . ?
C1 B5 B6 B1 -35.8(2) . . . . ?
C1 B5 B6 B7 -99.7(2) . . . . ?
C1 B5 B6 B10 -137.4(2) . . . . ?
C1 B5 B9 B3 -0.2(3) . . . . ?
C1 B5 B9 B4 -37.91(19) . . . . ?
C1 B5 B9 B8 63.3(3) . . . . ?
C1 B5 B9 B10 99.9(2) . . . . ?
C1 B5 B10 B6 37.28(18) . . . . ?
C1 B5 B10 B7 0.1(3) . . . . ?
C1 B5 B10 B8 -63.9(3) . . . . ?
C1 B5 B10 B9 -101.1(2) . . . . ?
C1 B6 B7 B1 37.58(19) . . . . ?
C1 B6 B7 B2 -0.5(3) . . . . ?
C1 B6 B7 B8 -63.4(3) . . . . ?
C1 B6 B7 B10 -100.1(2) . . . . ?
C1 B6 B10 B5 -37.50(18) . . . . ?
C1 B6 B10 B7 100.6(2) . . . . ?
C1 B6 B10 B8 63.4(3) . . . . ?
C1 B6 B10 B9 -0.4(3) . . . . ?
C2 Si2 N3 C18 102.65(16) . . . . ?
C2 Si2 N3 C19 -103.2(2) . . . . ?
C2 Si2 N4 C18 -98.88(16) . . . . ?
C2 Si2 N4 C29 82.7(3) . . . . ?
C2 C1 B1 B2 -37.74(18) . . . . ?
C2 C1 B1 B6 -136.6(2) . . . . ?
C2 C1 B1 B7 -99.4(2) . . . . ?
C2 C1 B4 B3 36.83(18) . . . . ?
C2 C1 B4 B5 136.1(2) . . . . ?
C2 C1 B4 B9 98.6(2) . . . . ?
C2 C1 B5 B4 -38.99(19) . . . . ?
C2 C1 B5 B6 101.7(2) . . . . ?
C2 C1 B5 B9 -0.2(3) . . . . ?
C2 C1 B5 B10 63.9(2) . . . . ?
C2 C1 B6 B1 38.57(19) . . . . ?
C2 C1 B6 B5 -100.9(2) . . . . ?
C2 C1 B6 B7 0.4(3) . . . . ?
C2 C1 B6 B10 -63.3(2) . . . . ?
C2 B1 B2 B3 -34.14(18) . . . . ?
C2 B1 B2 B7 -136.9(2) . . . . ?
C2 B1 B2 B8 -98.7(2) . . . . ?
C2 B1 B6 C1 -38.7(2) . . . . ?
C2 B1 B6 B5 -2.8(3) . . . . ?
C2 B1 B6 B7 98.6(2) . . . . ?
C2 B1 B6 B10 60.4(3) . . . . ?
C2 B1 B7 B2 37.40(18) . . . . ?
C2 B1 B7 B6 -100.3(2) . . . . ?
C2 B1 B7 B8 0.4(3) . . . . ?
C2 B1 B7 B10 -62.5(2) . . . . ?
C2 B2 B3 B4 -35.48(18) . . . . ?
C2 B2 B3 B8 -137.3(2) . . . . ?
C2 B2 B3 B9 -99.8(2) . . . . ?
C2 B2 B7 B1 -37.59(19) . . . . ?
C2 B2 B7 B6 0.5(3) . . . . ?
C2 B2 B7 B8 100.7(2) . . . . ?
C2 B2 B7 B10 63.6(3) . . . . ?
C2 B2 B8 B3 37.4(2) . . . . ?
C2 B2 B8 B7 -100.2(2) . . . . ?
C2 B2 B8 B9 0.5(3) . . . . ?
C2 B2 B8 B10 -62.9(3) . . . . ?
C2 B3 B4 C1 -37.91(17) . . . . ?
C2 B3 B4 B5 -99.7(2) . . . . ?
C2 B3 B4 B9 -136.7(2) . . . . ?
C2 B3 B8 B2 -37.70(19) . . . . ?
C2 B3 B8 B7 -0.4(3) . . . . ?
C2 B3 B8 B9 100.6(2) . . . . ?
C2 B3 B8 B10 62.6(3) . . . . ?
C2 B3 B9 B4 38.1(2) . . . . ?
C2 B3 B9 B5 0.4(3) . . . . ?
C2 B3 B9 B8 -99.9(2) . . . . ?
C2 B3 B9 B10 -62.2(3) . . . . ?
C2 B4 B5 C1 39.1(2) . . . . ?
C2 B4 B5 B6 4.4(3) . . . . ?
C2 B4 B5 B9 -97.9(2) . . . . ?
C2 B4 B5 B10 -59.4(3) . . . . ?
C2 B4 B9 B3 -37.14(19) . . . . ?
C2 B4 B9 B5 100.5(2) . . . . ?
C2 B4 B9 B8 0.5(3) . . . . ?
C2 B4 B9 B10 63.3(2) . . . . ?
C3 Si1 N1 C4 150.9(4) . . . . ?
C3 Si1 N2 C14 179.8(4) . . . . ?
C3 N1 C4 C5 173.6(3) . . . . ?
C3 N1 C4 C6 56.9(4) . . . . ?
C3 N1 C4 C7 -66.3(4) . . . . ?
C3 N2 C14 C15 -51.8(4) . . . . ?
C3 N2 C14 C16 71.1(4) . . . . ?
C3 N2 C14 C17 -168.4(3) . . . . ?
C3 C8 C9 C10 178.5(2) . . . . ?
C3 C8 C13 C12 -178.5(3) . . . . ?
C4 N1 C3 Si1 -154.6(3) . . . . ?
C4 N1 C3 N2 -154.8(3) . . . . ?
C4 N1 C3 C8 29.6(5) . . . . ?
C8 C9 C10 C11 -0.3(4) . . . . ?
C9 C8 C13 C12 -0.1(4) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C11 C12 C13 C8 0.0(5) . . . . ?
C13 C8 C9 C10 0.2(4) . . . . ?
C14 N2 C3 Si1 -179.8(3) . . . . ?
C14 N2 C3 N1 -179.6(3) . . . . ?
C14 N2 C3 C8 -4.1(5) . . . . ?
C18 Si2 N3 C19 154.1(3) . . . . ?
C18 Si2 N4 C29 -178.5(4) . . . . ?
C18 N3 C19 C20 54.2(4) . . . . ?
C18 N3 C19 C21 170.8(3) . . . . ?
C18 N3 C19 C22 -68.8(3) . . . . ?
C18 N4 C29 C30 -169.4(3) . . . . ?
C18 N4 C29 C31 70.7(3) . . . . ?
C18 N4 C29 C32 -52.1(4) . . . . ?
C18 C23 C24 C25 -177.2(2) . . . . ?
C18 C23 C28 C27 176.7(2) . . . . ?
C19 N3 C18 Si2 -157.0(3) . . . . ?
C19 N3 C18 N4 -157.7(3) . . . . ?
C19 N3 C18 C23 26.7(4) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C24 C23 C28 C27 -1.1(4) . . . . ?
C24 C25 C26 C27 -0.8(4) . . . . ?
C25 C26 C27 C28 0.4(4) . . . . ?
C26 C27 C28 C23 0.5(4) . . . . ?
C28 C23 C24 C25 0.7(4) . . . . ?
C29 N4 C18 Si2 178.7(3) . . . . ?
C29 N4 C18 N3 179.3(2) . . . . ?
C29 N4 C18 C23 -5.2(4) . . . . ?
B1 C1 C2 Si2 -102.3(2) . . . . ?
B1 C1 C2 B2 39.8(2) . . . . ?
B1 C1 C2 B3 105.6(2) . . . . ?
B1 C1 C2 B4 145.1(2) . . . . ?
B1 C1 B4 C2 -31.70(19) . . . . ?
B1 C1 B4 B3 5.1(3) . . . . ?
B1 C1 B4 B5 104.4(2) . . . . ?
B1 C1 B4 B9 66.9(2) . . . . ?
B1 C1 B5 B4 -102.5(2) . . . . ?
B1 C1 B5 B6 38.2(2) . . . . ?
B1 C1 B5 B9 -63.6(3) . . . . ?
B1 C1 B5 B10 0.4(3) . . . . ?
B1 C1 B6 B5 -139.5(2) . . . . ?
B1 C1 B6 B7 -38.2(2) . . . . ?
B1 C1 B6 B10 -101.9(2) . . . . ?
B1 C2 B2 B3 141.22(19) . . . . ?
B1 C2 B2 B7 38.5(2) . . . . ?
B1 C2 B2 B8 102.9(2) . . . . ?
B1 C2 B3 B2 -36.97(19) . . . . ?
B1 C2 B3 B4 103.0(2) . . . . ?
B1 C2 B3 B8 0.7(3) . . . . ?
B1 C2 B3 B9 64.1(3) . . . . ?
B1 C2 B4 C1 32.0(2) . . . . ?
B1 C2 B4 B3 -105.4(2) . . . . ?
B1 C2 B4 B5 -6.3(3) . . . . ?
B1 C2 B4 B9 -67.9(3) . . . . ?
B1 B2 B3 C2 34.15(18) . . . . ?
B1 B2 B3 B4 -1.3(3) . . . . ?
B1 B2 B3 B8 -103.1(2) . . . . ?
B1 B2 B3 B9 -65.7(3) . . . . ?
B1 B2 B7 B6 38.1(2) . . . . ?
B1 B2 B7 B8 138.3(2) . . . . ?
B1 B2 B7 B10 101.2(2) . . . . ?
B1 B2 B8 B3 99.6(2) . . . . ?
B1 B2 B8 B7 -38.0(2) . . . . ?
B1 B2 B8 B9 62.7(3) . . . . ?
B1 B2 B8 B10 -0.7(3) . . . . ?
B1 B6 B7 B2 -38.1(2) . . . . ?
B1 B6 B7 B8 -101.0(2) . . . . ?
B1 B6 B7 B10 -137.6(2) . . . . ?
B1 B6 B10 B5 -99.9(2) . . . . ?
B1 B6 B10 B7 38.2(2) . . . . ?
B1 B6 B10 B8 1.0(3) . . . . ?
B1 B6 B10 B9 -62.9(3) . . . . ?
B1 B7 B8 B2 37.5(2) . . . . ?
B1 B7 B8 B3 0.0(3) . . . . ?
B1 B7 B8 B9 -62.6(2) . . . . ?
B1 B7 B8 B10 -100.6(2) . . . . ?
B1 B7 B10 B5 -0.5(3) . . . . ?
B1 B7 B10 B6 -38.0(2) . . . . ?
B1 B7 B10 B8 100.7(2) . . . . ?
B1 B7 B10 B9 62.6(3) . . . . ?
B2 C2 B1 C1 -136.9(2) . . . . ?
B2 C2 B1 B6 -99.2(2) . . . . ?
B2 C2 B1 B7 -37.38(18) . . . . ?
B2 C2 B3 B4 140.0(2) . . . . ?
B2 C2 B3 B8 37.64(18) . . . . ?
B2 C2 B3 B9 101.1(2) . . . . ?
B2 C2 B4 C1 99.7(2) . . . . ?
B2 C2 B4 B3 -37.7(2) . . . . ?
B2 C2 B4 B5 61.4(3) . . . . ?
B2 C2 B4 B9 -0.2(3) . . . . ?
B2 B1 B6 C1 -100.4(2) . . . . ?
B2 B1 B6 B5 -64.5(3) . . . . ?
B2 B1 B6 B7 36.9(2) . . . . ?
B2 B1 B6 B10 -1.3(3) . . . . ?
B2 B1 B7 B6 -137.7(2) . . . . ?
B2 B1 B7 B8 -37.02(19) . . . . ?
B2 B1 B7 B10 -99.9(2) . . . . ?
B2 B3 B4 C1 -2.2(3) . . . . ?
B2 B3 B4 C2 35.67(18) . . . . ?
B2 B3 B4 B5 -64.1(2) . . . . ?
B2 B3 B4 B9 -101.0(2) . . . . ?
B2 B3 B8 B7 37.3(2) . . . . ?
B2 B3 B8 B9 138.3(2) . . . . ?
B2 B3 B8 B10 100.3(3) . . . . ?
B2 B3 B9 B4 100.9(2) . . . . ?
B2 B3 B9 B5 63.3(3) . . . . ?
B2 B3 B9 B8 -37.0(2) . . . . ?
B2 B3 B9 B10 0.7(3) . . . . ?
B2 B7 B8 B3 -37.5(2) . . . . ?
B2 B7 B8 B9 -100.0(2) . . . . ?
B2 B7 B8 B10 -138.0(2) . . . . ?
B2 B7 B10 B5 -64.2(3) . . . . ?
B2 B7 B10 B6 -101.7(2) . . . . ?
B2 B7 B10 B8 37.0(2) . . . . ?
B2 B7 B10 B9 -1.1(3) . . . . ?
B2 B8 B9 B3 37.0(2) . . . . ?
B2 B8 B9 B4 -0.7(3) . . . . ?
B2 B8 B9 B5 -63.8(3) . . . . ?
B2 B8 B9 B10 -100.4(3) . . . . ?
B2 B8 B10 B5 63.6(3) . . . . ?
B2 B8 B10 B6 -0.2(3) . . . . ?
B2 B8 B10 B7 -37.0(2) . . . . ?
B2 B8 B10 B9 100.5(2) . . . . ?
B3 C2 B1 C1 -100.2(2) . . . . ?
B3 C2 B1 B2 36.72(19) . . . . ?
B3 C2 B1 B6 -62.5(3) . . . . ?
B3 C2 B1 B7 -0.7(3) . . . . ?
B3 C2 B2 B1 -141.22(19) . . . . ?
B3 C2 B2 B7 -102.8(2) . . . . ?
B3 C2 B2 B8 -38.4(2) . . . . ?
B3 C2 B4 C1 137.5(2) . . . . ?
B3 C2 B4 B5 99.1(2) . . . . ?
B3 C2 B4 B9 37.54(19) . . . . ?
B3 B2 B7 B1 -99.7(2) . . . . ?
B3 B2 B7 B6 -61.6(3) . . . . ?
B3 B2 B7 B8 38.6(2) . . . . ?
B3 B2 B7 B10 1.6(3) . . . . ?
B3 B2 B8 B7 -137.6(2) . . . . ?
B3 B2 B8 B9 -36.9(2) . . . . ?
B3 B2 B8 B10 -100.3(2) . . . . ?
B3 B4 B5 C1 100.0(2) . . . . ?
B3 B4 B5 B6 65.3(3) . . . . ?
B3 B4 B5 B9 -37.0(2) . . . . ?
B3 B4 B5 B10 1.5(3) . . . . ?
B3 B4 B9 B5 137.7(2) . . . . ?
B3 B4 B9 B8 37.7(2) . . . . ?
B3 B4 B9 B10 100.4(2) . . . . ?
B3 B8 B9 B4 -37.6(2) . . . . ?
B3 B8 B9 B5 -100.7(2) . . . . ?
B3 B8 B9 B10 -137.4(3) . . . . ?
B3 B8 B10 B5 0.8(3) . . . . ?
B3 B8 B10 B6 -63.0(3) . . . . ?
B3 B8 B10 B7 -99.8(2) . . . . ?
B3 B8 B10 B9 37.7(2) . . . . ?
B3 B9 B10 B5 100.6(2) . . . . ?
B3 B9 B10 B6 63.4(3) . . . . ?
B3 B9 B10 B7 0.3(3) . . . . ?
B3 B9 B10 B8 -38.0(2) . . . . ?
B4 C1 C2 Si2 112.5(2) . . . . ?
B4 C1 C2 B1 -145.1(2) . . . . ?
B4 C1 C2 B2 -105.4(2) . . . . ?
B4 C1 C2 B3 -39.6(2) . . . . ?
B4 C1 B1 C2 31.77(19) . . . . ?
B4 C1 B1 B2 -6.0(3) . . . . ?
B4 C1 B1 B6 -104.8(2) . . . . ?
B4 C1 B1 B7 -67.6(2) . . . . ?
B4 C1 B5 B6 140.7(2) . . . . ?
B4 C1 B5 B9 38.8(2) . . . . ?
B4 C1 B5 B10 102.9(2) . . . . ?
B4 C1 B6 B1 102.4(2) . . . . ?
B4 C1 B6 B5 -37.1(2) . . . . ?
B4 C1 B6 B7 64.2(2) . . . . ?
B4 C1 B6 B10 0.6(3) . . . . ?
B4 C2 B1 C1 -32.0(2) . . . . ?
B4 C2 B1 B2 104.9(2) . . . . ?
B4 C2 B1 B6 5.7(3) . . . . ?
B4 C2 B1 B7 67.5(3) . . . . ?
B4 C2 B2 B1 -103.1(2) . . . . ?
B4 C2 B2 B3 38.2(2) . . . . ?
B4 C2 B2 B7 -64.6(3) . . . . ?
B4 C2 B2 B8 -0.2(3) . . . . ?
B4 C2 B3 B2 -140.0(2) . . . . ?
B4 C2 B3 B8 -102.3(2) . . . . ?
B4 C2 B3 B9 -38.9(2) . . . . ?
B4 B3 B8 B2 -100.1(2) . . . . ?
B4 B3 B8 B7 -62.8(3) . . . . ?
B4 B3 B8 B9 38.2(2) . . . . ?
B4 B3 B8 B10 0.2(3) . . . . ?
B4 B3 B9 B5 -37.6(2) . . . . ?
B4 B3 B9 B8 -138.0(2) . . . . ?
B4 B3 B9 B10 -100.3(3) . . . . ?
B4 B5 B6 C1 34.8(2) . . . . ?
B4 B5 B6 B1 -1.0(3) . . . . ?
B4 B5 B6 B7 -64.9(3) . . . . ?
B4 B5 B6 B10 -102.6(2) . . . . ?
B4 B5 B9 B3 37.7(2) . . . . ?
B4 B5 B9 B8 101.2(2) . . . . ?
B4 B5 B9 B10 137.8(2) . . . . ?
B4 B5 B10 B6 99.8(2) . . . . ?
B4 B5 B10 B7 62.6(3) . . . . ?
B4 B5 B10 B8 -1.4(3) . . . . ?
B4 B5 B10 B9 -38.6(2) . . . . ?
B4 B9 B10 B5 37.44(19) . . . . ?
B4 B9 B10 B6 0.2(3) . . . . ?
B4 B9 B10 B7 -62.9(3) . . . . ?
B4 B9 B10 B8 -101.2(2) . . . . ?
B5 C1 C2 Si2 152.53(17) . . . . ?
B5 C1 C2 B1 -105.1(2) . . . . ?
B5 C1 C2 B2 -65.3(2) . . . . ?
B5 C1 C2 B3 0.5(3) . . . . ?
B5 C1 C2 B4 40.0(2) . . . . ?
B5 C1 B1 C2 98.6(2) . . . . ?
B5 C1 B1 B2 60.9(2) . . . . ?
B5 C1 B1 B6 -38.0(2) . . . . ?
B5 C1 B1 B7 -0.7(3) . . . . ?
B5 C1 B4 C2 -136.1(2) . . . . ?
B5 C1 B4 B3 -99.2(2) . . . . ?
B5 C1 B4 B9 -37.45(19) . . . . ?
B5 C1 B6 B1 139.5(2) . . . . ?
B5 C1 B6 B7 101.3(2) . . . . ?
B5 C1 B6 B10 37.64(19) . . . . ?
B5 B4 B9 B3 -137.7(2) . . . . ?
B5 B4 B9 B8 -100.0(2) . . . . ?
B5 B4 B9 B10 -37.27(19) . . . . ?
B5 B6 B7 B1 100.3(2) . . . . ?
B5 B6 B7 B2 62.2(3) . . . . ?
B5 B6 B7 B8 -0.7(3) . . . . ?
B5 B6 B7 B10 -37.4(2) . . . . ?
B5 B6 B10 B7 138.1(2) . . . . ?
B5 B6 B10 B8 100.9(2) . . . . ?
B5 B6 B10 B9 37.05(19) . . . . ?
B5 B9 B10 B6 -37.27(19) . . . . ?
B5 B9 B10 B7 -100.3(3) . . . . ?
B5 B9 B10 B8 -138.6(2) . . . . ?
B6 C1 C2 Si2 -142.22(18) . . . . ?
B6 C1 C2 B1 -39.9(2) . . . . ?
B6 C1 C2 B2 -0.1(3) . . . . ?
B6 C1 C2 B3 65.7(2) . . . . ?
B6 C1 C2 B4 105.3(2) . . . . ?
B6 C1 B1 C2 136.6(2) . . . . ?
B6 C1 B1 B2 98.9(2) . . . . ?
B6 C1 B1 B7 37.2(2) . . . . ?
B6 C1 B4 C2 -99.1(2) . . . . ?
B6 C1 B4 B3 -62.3(2) . . . . ?
B6 C1 B4 B5 37.0(2) . . . . ?
B6 C1 B4 B9 -0.5(3) . . . . ?
B6 C1 B5 B4 -140.7(2) . . . . ?
B6 C1 B5 B9 -101.9(2) . . . . ?
B6 C1 B5 B10 -37.8(2) . . . . ?
B6 B1 B2 C2 99.9(2) . . . . ?
B6 B1 B2 B3 65.8(2) . . . . ?
B6 B1 B2 B7 -37.00(19) . . . . ?
B6 B1 B2 B8 1.2(3) . . . . ?
B6 B1 B7 B2 137.7(2) . . . . ?
B6 B1 B7 B8 100.6(2) . . . . ?
B6 B1 B7 B10 37.7(2) . . . . ?
B6 B5 B9 B3 -62.6(3) . . . . ?
B6 B5 B9 B4 -100.3(2) . . . . ?
B6 B5 B9 B8 0.9(3) . . . . ?
B6 B5 B9 B10 37.49(19) . . . . ?
B6 B5 B10 B7 -37.2(2) . . . . ?
B6 B5 B10 B8 -101.2(2) . . . . ?
B6 B5 B10 B9 -138.4(2) . . . . ?
B6 B7 B8 B2 101.2(2) . . . . ?
B6 B7 B8 B3 63.8(2) . . . . ?
B6 B7 B8 B9 1.2(3) . . . . ?
B6 B7 B8 B10 -36.8(2) . . . . ?
B6 B7 B10 B5 37.4(2) . . . . ?
B6 B7 B10 B8 138.7(2) . . . . ?
B6 B7 B10 B9 100.5(3) . . . . ?
B7 B1 B2 C2 136.9(2) . . . . ?
B7 B1 B2 B3 102.8(2) . . . . ?
B7 B1 B2 B8 38.2(2) . . . . ?
B7 B1 B6 C1 -137.3(2) . . . . ?
B7 B1 B6 B5 -101.4(3) . . . . ?
B7 B1 B6 B10 -38.2(2) . . . . ?
B7 B2 B3 C2 98.4(2) . . . . ?
B7 B2 B3 B4 63.0(3) . . . . ?
B7 B2 B3 B8 -38.8(2) . . . . ?
B7 B2 B3 B9 -1.4(3) . . . . ?
B7 B2 B8 B3 137.6(2) . . . . ?
B7 B2 B8 B9 100.7(2) . . . . ?
B7 B2 B8 B10 37.3(2) . . . . ?
B7 B6 B10 B5 -138.1(2) . . . . ?
B7 B6 B10 B8 -37.3(2) . . . . ?
B7 B6 B10 B9 -101.1(2) . . . . ?
B7 B8 B9 B3 99.5(2) . . . . ?
B7 B8 B9 B4 61.9(3) . . . . ?
B7 B8 B9 B5 -1.3(3) . . . . ?
B7 B8 B9 B10 -37.9(2) . . . . ?
B7 B8 B10 B5 100.6(2) . . . . ?
B7 B8 B10 B6 36.9(2) . . . . ?
B7 B8 B10 B9 137.5(2) . . . . ?
B8 B2 B3 C2 137.3(2) . . . . ?
B8 B2 B3 B4 101.8(2) . . . . ?
B8 B2 B3 B9 37.4(2) . . . . ?
B8 B2 B7 B1 -138.3(2) . . . . ?
B8 B2 B7 B6 -100.2(2) . . . . ?
B8 B2 B7 B10 -37.1(2) . . . . ?
B8 B3 B4 C1 60.8(3) . . . . ?
B8 B3 B4 C2 98.7(2) . . . . ?
B8 B3 B4 B5 -1.0(3) . . . . ?
B8 B3 B4 B9 -38.0(2) . . . . ?
B8 B3 B9 B4 138.0(2) . . . . ?
B8 B3 B9 B5 100.3(2) . . . . ?
B8 B3 B9 B10 37.7(2) . . . . ?
B8 B7 B10 B5 -101.3(2) . . . . ?
B8 B7 B10 B6 -138.7(2) . . . . ?
B8 B7 B10 B9 -38.2(2) . . . . ?
B8 B9 B10 B5 138.6(2) . . . . ?
B8 B9 B10 B6 101.4(2) . . . . ?
B8 B9 B10 B7 38.3(2) . . . . ?
B9 B3 B4 C1 98.8(2) . . . . ?
B9 B3 B4 C2 136.7(2) . . . . ?
B9 B3 B4 B5 37.0(2) . . . . ?
B9 B3 B8 B2 -138.3(2) . . . . ?
B9 B3 B8 B7 -101.0(2) . . . . ?
B9 B3 B8 B10 -38.0(2) . . . . ?
B9 B4 B5 C1 137.0(2) . . . . ?
B9 B4 B5 B6 102.2(2) . . . . ?
B9 B4 B5 B10 38.5(2) . . . . ?
B9 B5 B6 C1 99.6(2) . . . . ?
B9 B5 B6 B1 63.8(3) . . . . ?
B9 B5 B6 B7 -0.1(3) . . . . ?
B9 B5 B6 B10 -37.8(2) . . . . ?
B9 B5 B10 B6 138.4(2) . . . . ?
B9 B5 B10 B7 101.2(2) . . . . ?
B9 B5 B10 B8 37.2(2) . . . . ?
B9 B8 B10 B5 -36.9(2) . . . . ?
B9 B8 B10 B6 -100.6(2) . . . . ?
B9 B8 B10 B7 -137.5(2) . . . . ?
B10 B5 B6 C1 137.4(2) . . . . ?
B10 B5 B6 B1 101.6(2) . . . . ?
B10 B5 B6 B7 37.7(2) . . . . ?
B10 B5 B9 B3 -100.1(2) . . . . ?
B10 B5 B9 B4 -137.8(2) . . . . ?
B10 B5 B9 B8 -36.6(2) . . . . ?
B10 B6 B7 B1 137.6(2) . . . . ?
B10 B6 B7 B2 99.5(2) . . . . ?
B10 B6 B7 B8 36.7(2) . . . . ?
B10 B7 B8 B2 138.0(2) . . . . ?
B10 B7 B8 B3 100.6(2) . . . . ?
B10 B7 B8 B9 38.0(2) . . . . ?
B10 B8 B9 B3 137.4(3) . . . . ?
B10 B8 B9 B4 99.7(2) . . . . ?
B10 B8 B9 B5 36.6(2) . . . . ?
C33 C34 C35 C36 -0.1(5) . . . . ?
C34 C33 C38 C37 1.0(5) . . . . ?
C34 C35 C36 C37 0.7(5) . . . . ?
C35 C36 C37 C38 -0.4(5) . . . . ?
C36 C37 C38 C33 -0.4(5) . . . . ?
C38 C33 C34 C35 -0.8(5) . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C39 C44 C43 0.0 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C39 0.0 . . . . ?
C44 C39 C40 C41 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_220525li_lidz236494_zcs_0m
_database_code_depnum_ccdc_archive 'CCDC 2296082'
loop_
_audit_author_name
_audit_author_address
'liu rui'
;HangZhou Normal University
China
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2023-12-27 downloaded from the CCDC.
;
_audit_creation_date             2022-06-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H64 B10 F6 N6 O3 Si2'
_chemical_formula_sum            'C48 H64 B10 F6 N6 O3 Si2'
_chemical_formula_weight         1051.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.118(3)
_cell_length_b                   18.777(4)
_cell_length_c                   20.911(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.975(7)
_cell_angle_gamma                90
_cell_volume                     5460(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6294
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.316
_cell_measurement_theta_min      2.191
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1648 before and 0.0918 after correction.
The Ratio of minimum to maximum transmission is 0.7630.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_unetI/netI     0.0989
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40756
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.574
_diffrn_reflns_theta_min         1.949
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7577
_reflns_number_total             12458
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         12458
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1969
_refine_ls_R_factor_gt           0.1204
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+25.0302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2013
_refine_ls_wR_factor_ref         0.2405
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C27(H27), C38(H38), C28(H28), C36(H36), C24(H24), C25(H25), C41(H41),
 C40(H40), C39(H39), C8(H8), C12(H12), C5(H5), C1(H1A), C4(H4A), C11(H11),
 C9(H9A), C2(H2A), C10(H10A)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C29(H29A,H29B,
 H29C), C31(H31A,H31B,H31C), C18(H18A,H18B,H18C), C42(H42A,H42B,H42C), C35(H35A,
 H35B,H35C), C21(H21A,H21B,H21C), C15(H15A,H15B,H15C), C43(H43A,H43B,H43C),
 C32(H32A,H32B,H32C)
2.c Boron cage BH refined with riding coordinates:
 B1(H1), B4(H4), B8(H8A), B7(H7), B2(H2), B9(H9), B10(H10), B3(H3), B5(H5A),
 B6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si2 Si 0.68775(9) 0.23664(7) 0.48948(6) 0.0286(3) Uani 1 1 d . . . . .
Si1 Si 0.47481(9) 0.25796(7) 0.42809(6) 0.0276(3) Uani 1 1 d . . . . .
O3 O 0.7405(2) 0.31343(19) 0.53538(17) 0.0390(9) Uani 1 1 d . . . . .
N6 N 0.3508(3) 0.2534(2) 0.43995(18) 0.0295(9) Uani 1 1 d . . . . .
N5 N 0.4023(3) 0.3106(2) 0.36381(18) 0.0307(9) Uani 1 1 d . . . . .
N3 N 0.8133(3) 0.2187(2) 0.4754(2) 0.0349(10) Uani 1 1 d . . . . .
N2 N 0.5871(3) 0.3486(2) 0.5228(2) 0.0345(10) Uani 1 1 d . . . . .
N4 N 0.7480(3) 0.1772(2) 0.55405(19) 0.0329(9) Uani 1 1 d . . . . .
N1 N 0.7012(3) 0.4062(2) 0.6005(2) 0.0407(11) Uani 1 1 d . . . . .
F4 F 0.1484(3) 0.5315(2) 0.6137(3) 0.1016(17) Uani 1 1 d . . . . .
F3 F 1.2094(3) 0.4230(2) 0.7962(3) 0.1012(17) Uani 1 1 d . . . . .
O2 O 0.2899(3) 0.5102(3) 0.5940(3) 0.0716(14) Uani 1 1 d . . . . .
F2 F 1.1116(4) 0.4990(3) 0.7499(3) 0.121(2) Uani 1 1 d . . . . .
C48 C 0.3220(4) 0.2946(3) 0.3870(2) 0.0321(11) Uani 1 1 d . . . . .
C45 C 0.5138(4) 0.1706(3) 0.3974(2) 0.0317(11) Uani 1 1 d . . . . .
C23 C 0.5087(3) 0.3860(3) 0.5416(2) 0.0338(11) Uani 1 1 d . . . . .
C37 C 0.2222(4) 0.3155(3) 0.3583(2) 0.0352(12) Uani 1 1 d . . . . .
C22 C 0.6800(4) 0.3587(3) 0.5553(2) 0.0353(12) Uani 1 1 d . . . . .
O1 O 1.0759(4) 0.3863(3) 0.7420(3) 0.0903(18) Uani 1 1 d . . . . .
C46 C 0.6326(3) 0.1584(3) 0.4254(2) 0.0320(11) Uani 1 1 d . . . . .
C44 C 0.5757(4) 0.2857(3) 0.4814(2) 0.0323(11) Uani 1 1 d . . . . .
C30 C 0.2923(4) 0.2252(3) 0.4876(2) 0.0369(12) Uani 1 1 d . . . . .
C47 C 0.8309(4) 0.1809(3) 0.5304(2) 0.0358(12) Uani 1 1 d . . . . .
F5 F 0.2043(4) 0.4257(3) 0.6272(3) 0.135(2) Uani 1 1 d . . . . .
C34 C 0.4161(4) 0.3589(3) 0.3088(2) 0.0370(12) Uani 1 1 d . . . . .
C14 C 0.8800(4) 0.2464(3) 0.4333(3) 0.0421(13) Uani 1 1 d . . . . .
C27 C 0.3722(4) 0.4639(3) 0.5132(3) 0.0428(13) Uani 1 1 d . . . . .
H27 H 0.331292 0.490205 0.482264 0.051 Uiso 1 1 calc R U . . .
C19 C 0.7324(4) 0.1546(3) 0.6197(2) 0.0385(12) Uani 1 1 d . . . . .
C38 C 0.1826(4) 0.3771(3) 0.3769(3) 0.0453(14) Uani 1 1 d . . . . .
H38 H 0.217244 0.405360 0.409271 0.054 Uiso 1 1 calc R U . . .
C28 C 0.4466(4) 0.4241(3) 0.4954(3) 0.0398(13) Uani 1 1 d . . . . .
H28 H 0.454716 0.423094 0.452223 0.048 Uiso 1 1 calc R U . . .
C36 C 0.1705(4) 0.2724(3) 0.3107(3) 0.0446(14) Uani 1 1 d . . . . .
H36 H 0.197436 0.230653 0.297940 0.053 Uiso 1 1 calc R U . . .
F6 F 0.1620(4) 0.4653(4) 0.5327(3) 0.138(2) Uani 1 1 d . . . . .
C6 C 0.7962(4) 0.4073(3) 0.6347(3) 0.0409(13) Uani 1 1 d . . . . .
C24 C 0.4944(4) 0.3865(3) 0.6055(3) 0.0459(14) Uani 1 1 d . . . . .
H24 H 0.534848 0.360251 0.636676 0.055 Uiso 1 1 calc R U . . .
C13 C 0.9236(4) 0.1473(3) 0.5592(3) 0.0444(14) Uani 1 1 d . . . . .
C26 C 0.3601(4) 0.4639(3) 0.5758(3) 0.0497(15) Uani 1 1 d . . . . .
C25 C 0.4196(4) 0.4263(3) 0.6232(3) 0.0513(15) Uani 1 1 d . . . . .
H25 H 0.410095 0.427485 0.666109 0.062 Uiso 1 1 calc R U . . .
C41 C 0.0778(4) 0.2925(4) 0.2825(3) 0.0559(17) Uani 1 1 d . . . . .
H41 H 0.041729 0.263212 0.251609 0.067 Uiso 1 1 calc R U . . .
C16 C 0.9453(4) 0.1877(4) 0.4151(3) 0.0531(16) Uani 1 1 d . . . . .
H16A H 0.906818 0.147764 0.397528 0.080 Uiso 1 1 calc R U . . .
H16B H 0.989294 0.172939 0.453019 0.080 Uiso 1 1 calc R U . . .
H16C H 0.980747 0.205357 0.383166 0.080 Uiso 1 1 calc R U . . .
C40 C 0.0392(4) 0.3550(4) 0.2998(3) 0.0551(17) Uani 1 1 d . . . . .
H40 H -0.021896 0.368654 0.279433 0.066 Uiso 1 1 calc R U . . .
C17 C 0.8179(4) 0.2774(3) 0.3724(3) 0.0491(15) Uani 1 1 d . . . . .
H17A H 0.858084 0.302325 0.347236 0.074 Uiso 1 1 calc R U . . .
H17B H 0.771651 0.309707 0.384807 0.074 Uiso 1 1 calc R U . . .
H17C H 0.784976 0.239426 0.346879 0.074 Uiso 1 1 calc R U . . .
C20 C 0.6401(4) 0.1924(4) 0.6311(3) 0.0509(16) Uani 1 1 d . . . . .
H20A H 0.588118 0.180109 0.596891 0.076 Uiso 1 1 calc R U . . .
H20B H 0.649875 0.242970 0.631460 0.076 Uiso 1 1 calc R U . . .
H20C H 0.624748 0.177584 0.672040 0.076 Uiso 1 1 calc R U . . .
C29 C 0.2467(4) 0.2859(3) 0.5196(3) 0.0526(16) Uani 1 1 d . . . . .
H29A H 0.295829 0.318290 0.539276 0.079 Uiso 1 1 calc R U . . .
H29B H 0.213427 0.267140 0.552191 0.079 Uiso 1 1 calc R U . . .
H29C H 0.201914 0.310740 0.487370 0.079 Uiso 1 1 calc R U . . .
C31 C 0.3621(4) 0.1856(3) 0.5394(3) 0.0511(16) Uani 1 1 d . . . . .
H31A H 0.389973 0.146350 0.519754 0.077 Uiso 1 1 calc R U . . .
H31B H 0.328171 0.168024 0.572132 0.077 Uiso 1 1 calc R U . . .
H31C H 0.412093 0.217449 0.558783 0.077 Uiso 1 1 calc R U . . .
C39 C 0.0900(4) 0.3976(3) 0.3471(3) 0.0551(16) Uani 1 1 d . . . . .
H39 H 0.063248 0.439726 0.359169 0.066 Uiso 1 1 calc R U . . .
B1 B 0.5931(4) 0.1782(3) 0.3445(3) 0.0328(13) Uani 1 1 d . . . . .
H1 H 0.610023 0.228815 0.322584 0.039 Uiso 1 1 calc R U . . .
C18 C 0.7202(5) 0.0740(3) 0.6222(3) 0.0560(17) Uani 1 1 d . . . . .
H18A H 0.710124 0.060267 0.664745 0.084 Uiso 1 1 calc R U . . .
H18B H 0.776979 0.051083 0.612763 0.084 Uiso 1 1 calc R U . . .
H18C H 0.665691 0.059816 0.590648 0.084 Uiso 1 1 calc R U . . .
C8 C 0.9973(4) 0.1873(4) 0.5944(3) 0.0589(18) Uani 1 1 d . . . . .
H8 H 0.988420 0.235799 0.600249 0.071 Uiso 1 1 calc R U . . .
C42 C 0.3562(5) 0.4268(3) 0.3055(3) 0.0534(16) Uani 1 1 d . . . . .
H42A H 0.378304 0.460057 0.276483 0.080 Uiso 1 1 calc R U . . .
H42B H 0.362724 0.447469 0.348045 0.080 Uiso 1 1 calc R U . . .
H42C H 0.289838 0.415630 0.289981 0.080 Uiso 1 1 calc R U . . .
B4 B 0.6231(5) 0.0277(3) 0.3589(3) 0.0417(15) Uani 1 1 d . . . . .
H4 H 0.659357 -0.020569 0.345581 0.050 Uiso 1 1 calc R U . . .
F1 F 1.0839(4) 0.4441(5) 0.8313(3) 0.158(3) Uani 1 1 d . . . . .
C35 C 0.3933(5) 0.3187(4) 0.2446(3) 0.0628(19) Uani 1 1 d . . . . .
H35A H 0.326821 0.304923 0.236806 0.094 Uiso 1 1 calc R U . . .
H35B H 0.433001 0.277011 0.246505 0.094 Uiso 1 1 calc R U . . .
H35C H 0.405710 0.348981 0.209928 0.094 Uiso 1 1 calc R U . . .
C21 C 0.8143(4) 0.1792(4) 0.6732(3) 0.0602(18) Uani 1 1 d . . . . .
H21A H 0.826292 0.229013 0.667817 0.090 Uiso 1 1 calc R U . . .
H21B H 0.871495 0.152587 0.670395 0.090 Uiso 1 1 calc R U . . .
H21C H 0.796445 0.171507 0.714923 0.090 Uiso 1 1 calc R U . . .
C15 C 0.9407(4) 0.3072(4) 0.4676(3) 0.0578(17) Uani 1 1 d . . . . .
H15A H 0.977614 0.290089 0.507554 0.087 Uiso 1 1 calc R U . . .
H15B H 0.899167 0.345000 0.476743 0.087 Uiso 1 1 calc R U . . .
H15C H 0.983331 0.324763 0.440131 0.087 Uiso 1 1 calc R U . . .
C43 C 0.5222(4) 0.3806(3) 0.3222(3) 0.0555(16) Uani 1 1 d . . . . .
H43A H 0.535352 0.411385 0.288155 0.083 Uiso 1 1 calc R U . . .
H43B H 0.561723 0.338803 0.323875 0.083 Uiso 1 1 calc R U . . .
H43C H 0.536007 0.405188 0.362993 0.083 Uiso 1 1 calc R U . . .
C3 C 0.9801(4) 0.3990(4) 0.7074(4) 0.0604(18) Uani 1 1 d . . . . .
C12 C 0.9369(5) 0.0753(4) 0.5521(3) 0.0617(19) Uani 1 1 d . . . . .
H12 H 0.887489 0.047978 0.529143 0.074 Uiso 1 1 calc R U . . .
C5 C 0.8769(4) 0.4069(4) 0.6056(3) 0.0565(17) Uani 1 1 d . . . . .
H5 H 0.868860 0.408708 0.560536 0.068 Uiso 1 1 calc R U . . .
B8 B 0.4987(5) 0.0422(3) 0.3307(3) 0.0380(14) Uani 1 1 d . . . . .
H8A H 0.454162 0.003600 0.299171 0.046 Uiso 1 1 calc R U . . .
C1 C 0.8111(5) 0.4086(4) 0.7014(3) 0.066(2) Uani 1 1 d . . . . .
H1A H 0.758630 0.413139 0.722500 0.079 Uiso 1 1 calc R U . . .
C32 C 0.2159(4) 0.1730(3) 0.4552(3) 0.0566(17) Uani 1 1 d . . . . .
H32A H 0.172625 0.197087 0.421667 0.085 Uiso 1 1 calc R U . . .
H32B H 0.180684 0.154747 0.487000 0.085 Uiso 1 1 calc R U . . .
H32C H 0.246418 0.134356 0.436596 0.085 Uiso 1 1 calc R U . . .
B7 B 0.4797(4) 0.1348(3) 0.3216(3) 0.0365(14) Uani 1 1 d . . . . .
H7 H 0.422517 0.157009 0.284525 0.044 Uiso 1 1 calc R U . . .
B2 B 0.6813(5) 0.1123(3) 0.3673(3) 0.0369(14) Uani 1 1 d . . . . .
H2 H 0.755880 0.119695 0.359759 0.044 Uiso 1 1 calc R U . . .
B9 B 0.5854(4) 0.0964(3) 0.3017(3) 0.0395(14) Uani 1 1 d . . . . .
H9 H 0.597564 0.093247 0.251241 0.047 Uiso 1 1 calc R U . . .
C01T C 1.1191(5) 0.4372(4) 0.7772(4) 0.068(2) Uani 1 1 d . . . . .
B10 B 0.5498(4) 0.1071(3) 0.4558(3) 0.0347(13) Uani 1 1 d . . . . .
H10 H 0.538264 0.111783 0.506353 0.042 Uiso 1 1 calc R U . . .
B3 B 0.6547(5) 0.0672(3) 0.4362(3) 0.0359(14) Uani 1 1 d . . . . .
H3 H 0.711785 0.045102 0.473419 0.043 Uiso 1 1 calc R U . . .
B5 B 0.5430(5) 0.0248(3) 0.4142(3) 0.0394(14) Uani 1 1 d . . . . .
H5A H 0.527034 -0.025264 0.437527 0.047 Uiso 1 1 calc R U . . .
C4 C 0.9688(4) 0.4039(4) 0.6407(4) 0.0641(19) Uani 1 1 d . . . . .
H4A H 1.021972 0.405133 0.619889 0.077 Uiso 1 1 calc R U . . .
B6 B 0.4532(5) 0.0909(3) 0.3911(3) 0.0368(14) Uani 1 1 d . . . . .
H6 H 0.378816 0.084376 0.399390 0.044 Uiso 1 1 calc R U . . .
C01Z C 0.2069(7) 0.4859(5) 0.5925(5) 0.085(3) Uani 1 1 d . . . . .
C11 C 1.0235(6) 0.0429(5) 0.5790(4) 0.076(2) Uani 1 1 d . . . . .
H11 H 1.031715 -0.005833 0.574267 0.091 Uiso 1 1 calc R U . . .
C9 C 1.0850(5) 0.1555(6) 0.6214(3) 0.076(2) Uani 1 1 d . . . . .
H9A H 1.134504 0.182461 0.644723 0.091 Uiso 1 1 calc R U . . .
C2 C 0.9035(5) 0.4031(5) 0.7382(3) 0.079(2) Uani 1 1 d . . . . .
H2A H 0.912131 0.402375 0.783338 0.094 Uiso 1 1 calc R U . . .
C10 C 1.0962(6) 0.0831(6) 0.6124(4) 0.087(3) Uani 1 1 d . . . . .
H10A H 1.154339 0.061527 0.629497 0.104 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
Si2 O3 1.819(4) . ?
Si2 N3 1.878(4) . ?
Si2 N4 1.842(4) . ?
Si2 C46 2.049(5) . ?
Si2 C44 1.813(5) . ?
Si2 C47 2.304(5) . ?
Si1 N6 1.812(4) . ?
Si1 N5 1.832(4) . ?
Si1 C48 2.285(5) . ?
Si1 C45 1.879(5) . ?
Si1 C44 1.730(5) . ?
O3 C22 1.323(6) . ?
N6 C48 1.353(6) . ?
N6 C30 1.497(6) . ?
N5 C48 1.342(6) . ?
N5 C34 1.504(6) . ?
N3 C47 1.338(6) . ?
N3 C14 1.489(6) . ?
N2 C23 1.421(6) . ?
N2 C22 1.382(6) . ?
N2 C44 1.457(6) . ?
N4 C47 1.349(6) . ?
N4 C19 1.489(6) . ?
N1 C22 1.296(6) . ?
N1 C6 1.407(7) . ?
F4 C01Z 1.317(8) . ?
F3 C01T 1.297(8) . ?
O2 C26 1.420(7) . ?
O2 C01Z 1.252(10) . ?
F2 C01T 1.290(8) . ?
C48 C37 1.487(7) . ?
C45 C46 1.694(7) . ?
C45 B1 1.710(7) . ?
C45 B7 1.711(7) . ?
C45 B10 1.720(7) . ?
C45 B6 1.718(8) . ?
C23 C28 1.386(7) . ?
C23 C24 1.385(7) . ?
C37 C38 1.369(7) . ?
C37 C36 1.388(7) . ?
O1 C3 1.438(7) . ?
O1 C01T 1.292(8) . ?
C46 B1 1.726(7) . ?
C46 B2 1.729(7) . ?
C46 B10 1.720(8) . ?
C46 B3 1.749(8) . ?
C30 C29 1.520(7) . ?
C30 C31 1.525(7) . ?
C30 C32 1.526(8) . ?
C47 C13 1.484(7) . ?
F5 C01Z 1.347(10) . ?
C34 C42 1.526(7) . ?
C34 C35 1.524(8) . ?
C34 C43 1.530(8) . ?
C14 C16 1.527(8) . ?
C14 C17 1.531(7) . ?
C14 C15 1.529(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.391(7) . ?
C27 C26 1.349(8) . ?
C19 C20 1.538(7) . ?
C19 C18 1.526(8) . ?
C19 C21 1.534(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.401(8) . ?
C28 H28 0.9300 . ?
C36 H36 0.9300 . ?
C36 C41 1.392(8) . ?
F6 C01Z 1.358(11) . ?
C6 C5 1.383(8) . ?
C6 C1 1.373(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.396(8) . ?
C13 C8 1.387(9) . ?
C13 C12 1.376(9) . ?
C26 C25 1.378(8) . ?
C25 H25 0.9300 . ?
C41 H41 0.9300 . ?
C41 C40 1.368(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C40 H40 0.9300 . ?
C40 C39 1.374(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C39 H39 0.9300 . ?
B1 H1 1.1000 . ?
B1 B7 1.786(8) . ?
B1 B2 1.761(8) . ?
B1 B9 1.771(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C9 1.401(9) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
B4 H4 1.1000 . ?
B4 B8 1.774(9) . ?
B4 B2 1.784(9) . ?
B4 B9 1.778(9) . ?
B4 B3 1.763(8) . ?
B4 B5 1.753(9) . ?
F1 C01T 1.318(9) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C3 C4 1.381(9) . ?
C3 C2 1.354(9) . ?
C12 H12 0.9300 . ?
C12 C11 1.395(9) . ?
C5 H5 0.9300 . ?
C5 C4 1.376(9) . ?
B8 H8A 1.1000 . ?
B8 B7 1.766(9) . ?
B8 B9 1.777(9) . ?
B8 B5 1.781(9) . ?
B8 B6 1.769(8) . ?
C1 H1A 0.9300 . ?
C1 C2 1.399(9) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
B7 H7 1.1000 . ?
B7 B9 1.772(9) . ?
B7 B6 1.765(8) . ?
B2 H2 1.1000 . ?
B2 B9 1.777(9) . ?
B2 B3 1.767(8) . ?
B9 H9 1.1000 . ?
B10 H10 1.1000 . ?
B10 B3 1.770(8) . ?
B10 B5 1.767(8) . ?
B10 B6 1.775(9) . ?
B3 H3 1.1000 . ?
B3 B5 1.756(9) . ?
B5 H5A 1.1000 . ?
B5 B6 1.780(9) . ?
C4 H4A 0.9300 . ?
B6 H6 1.1000 . ?
C11 H11 0.9300 . ?
C11 C10 1.365(12) . ?
C9 H9A 0.9300 . ?
C9 C10 1.385(12) . ?
C2 H2A 0.9300 . ?
C10 H10A 0.9300 . ?

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 Si2 N3 85.04(18) . . ?
O3 Si2 N4 89.92(18) . . ?
O3 Si2 C46 171.1(2) . . ?
O3 Si2 C47 84.94(18) . . ?
N3 Si2 C46 91.77(19) . . ?
N3 Si2 C47 35.50(17) . . ?
N4 Si2 N3 71.24(19) . . ?
N4 Si2 C46 96.9(2) . . ?
N4 Si2 C47 35.83(17) . . ?
C46 Si2 C47 97.27(19) . . ?
C44 Si2 O3 85.2(2) . . ?
C44 Si2 N3 155.4(2) . . ?
C44 Si2 N4 131.3(2) . . ?
C44 Si2 C46 94.4(2) . . ?
C44 Si2 C47 163.7(2) . . ?
N6 Si1 N5 72.27(18) . . ?
N6 Si1 C48 36.29(17) . . ?
N6 Si1 C45 110.7(2) . . ?
N5 Si1 C48 35.98(17) . . ?
N5 Si1 C45 112.4(2) . . ?
C45 Si1 C48 116.6(2) . . ?
C44 Si1 N6 129.3(2) . . ?
C44 Si1 N5 127.1(2) . . ?
C44 Si1 C48 140.3(2) . . ?
C44 Si1 C45 103.1(2) . . ?
C22 O3 Si2 116.6(3) . . ?
C48 N6 Si1 91.2(3) . . ?
C48 N6 C30 128.6(4) . . ?
C30 N6 Si1 139.9(3) . . ?
C48 N5 Si1 90.7(3) . . ?
C48 N5 C34 129.9(4) . . ?
C34 N5 Si1 139.2(3) . . ?
C47 N3 Si2 89.9(3) . . ?
C47 N3 C14 130.7(4) . . ?
C14 N3 Si2 137.8(4) . . ?
C23 N2 C44 123.6(4) . . ?
C22 N2 C23 121.0(4) . . ?
C22 N2 C44 113.6(4) . . ?
C47 N4 Si2 91.1(3) . . ?
C47 N4 C19 128.9(4) . . ?
C19 N4 Si2 136.5(3) . . ?
C22 N1 C6 117.4(5) . . ?
C01Z O2 C26 117.7(6) . . ?
N6 C48 Si1 52.5(2) . . ?
N6 C48 C37 127.7(4) . . ?
N5 C48 Si1 53.3(2) . . ?
N5 C48 N6 105.8(4) . . ?
N5 C48 C37 126.5(4) . . ?
C37 C48 Si1 177.4(4) . . ?
C46 C45 Si1 109.3(3) . . ?
C46 C45 B1 60.9(3) . . ?
C46 C45 B7 111.7(4) . . ?
C46 C45 B10 60.5(3) . . ?
C46 C45 B6 111.1(4) . . ?
B1 C45 Si1 114.3(3) . . ?
B1 C45 B7 63.0(3) . . ?
B1 C45 B10 111.8(4) . . ?
B1 C45 B6 113.3(4) . . ?
B7 C45 Si1 127.4(4) . . ?
B7 C45 B10 112.8(4) . . ?
B7 C45 B6 62.0(3) . . ?
B10 C45 Si1 115.5(3) . . ?
B6 C45 Si1 128.0(3) . . ?
B6 C45 B10 62.1(3) . . ?
C28 C23 N2 119.4(5) . . ?
C24 C23 N2 121.4(5) . . ?
C24 C23 C28 119.2(5) . . ?
C38 C37 C48 120.9(5) . . ?
C38 C37 C36 120.4(5) . . ?
C36 C37 C48 118.6(5) . . ?
O3 C22 N2 111.5(4) . . ?
N1 C22 O3 126.3(5) . . ?
N1 C22 N2 122.2(5) . . ?
C01T O1 C3 118.3(6) . . ?
C45 C46 Si2 111.8(3) . . ?
C45 C46 B1 60.0(3) . . ?
C45 C46 B2 108.4(4) . . ?
C45 C46 B10 60.5(3) . . ?
C45 C46 B3 108.7(4) . . ?
B1 C46 Si2 120.6(3) . . ?
B1 C46 B2 61.3(3) . . ?
B1 C46 B3 110.9(4) . . ?
B2 C46 Si2 131.8(3) . . ?
B2 C46 B3 61.1(3) . . ?
B10 C46 Si2 111.4(3) . . ?
B10 C46 B1 111.0(4) . . ?
B10 C46 B2 111.0(4) . . ?
B10 C46 B3 61.4(3) . . ?
B3 C46 Si2 125.3(3) . . ?
Si1 C44 Si2 121.0(3) . . ?
N2 C44 Si2 110.6(3) . . ?
N2 C44 Si1 128.4(4) . . ?
N6 C30 C29 110.6(4) . . ?
N6 C30 C31 106.4(4) . . ?
N6 C30 C32 111.2(4) . . ?
C29 C30 C31 109.0(5) . . ?
C29 C30 C32 110.8(5) . . ?
C31 C30 C32 108.8(5) . . ?
N3 C47 Si2 54.6(3) . . ?
N3 C47 N4 107.4(4) . . ?
N3 C47 C13 126.4(5) . . ?
N4 C47 Si2 53.1(2) . . ?
N4 C47 C13 126.2(5) . . ?
C13 C47 Si2 177.4(4) . . ?
N5 C34 C42 113.1(4) . . ?
N5 C34 C35 109.9(4) . . ?
N5 C34 C43 105.8(4) . . ?
C42 C34 C43 107.6(5) . . ?
C35 C34 C42 110.1(5) . . ?
C35 C34 C43 110.1(5) . . ?
N3 C14 C16 111.5(5) . . ?
N3 C14 C17 107.1(4) . . ?
N3 C14 C15 110.1(4) . . ?
C16 C14 C17 110.5(5) . . ?
C16 C14 C15 110.1(5) . . ?
C15 C14 C17 107.5(5) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.1(5) . . ?
N4 C19 C20 106.0(4) . . ?
N4 C19 C18 110.5(4) . . ?
N4 C19 C21 111.9(4) . . ?
C18 C19 C20 110.4(5) . . ?
C18 C19 C21 110.5(5) . . ?
C21 C19 C20 107.4(5) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.1(6) . . ?
C39 C38 H38 120.0 . . ?
C23 C28 C27 120.5(5) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C37 C36 H36 120.5 . . ?
C37 C36 C41 119.0(6) . . ?
C41 C36 H36 120.5 . . ?
C5 C6 N1 124.2(5) . . ?
C1 C6 N1 118.8(5) . . ?
C1 C6 C5 117.0(5) . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(5) . . ?
C25 C24 H24 119.9 . . ?
C8 C13 C47 120.9(6) . . ?
C12 C13 C47 120.1(6) . . ?
C12 C13 C8 119.0(6) . . ?
C27 C26 O2 118.2(6) . . ?
C27 C26 C25 122.3(5) . . ?
C25 C26 O2 119.1(6) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 C24 118.6(5) . . ?
C26 C25 H25 120.7 . . ?
C36 C41 H41 119.7 . . ?
C40 C41 C36 120.6(6) . . ?
C40 C41 H41 119.7 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C41 C40 H40 119.7 . . ?
C41 C40 C39 120.5(6) . . ?
C39 C40 H40 119.7 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.3(6) . . ?
C40 C39 H39 120.3 . . ?
C45 B1 C46 59.1(3) . . ?
C45 B1 H1 123.7 . . ?
C45 B1 B7 58.5(3) . . ?
C45 B1 B2 106.2(4) . . ?
C45 B1 B9 105.4(4) . . ?
C46 B1 H1 122.5 . . ?
C46 B1 B7 106.7(4) . . ?
C46 B1 B2 59.4(3) . . ?
C46 B1 B9 106.9(4) . . ?
B7 B1 H1 122.1 . . ?
B2 B1 H1 121.7 . . ?
B2 B1 B7 108.2(4) . . ?
B2 B1 B9 60.4(3) . . ?
B9 B1 H1 122.5 . . ?
B9 B1 B7 59.7(3) . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C8 H8 119.6 . . ?
C13 C8 C9 120.8(7) . . ?
C9 C8 H8 119.6 . . ?
C34 C42 H42A 109.5 . . ?
C34 C42 H42B 109.5 . . ?
C34 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
B8 B4 H4 121.2 . . ?
B8 B4 B2 108.0(4) . . ?
B8 B4 B9 60.1(4) . . ?
B2 B4 H4 122.1 . . ?
B9 B4 H4 121.7 . . ?
B9 B4 B2 59.9(3) . . ?
B3 B4 H4 121.6 . . ?
B3 B4 B8 108.7(4) . . ?
B3 B4 B2 59.7(3) . . ?
B3 B4 B9 108.0(4) . . ?
B5 B4 H4 121.6 . . ?
B5 B4 B8 60.7(4) . . ?
B5 B4 B2 107.6(4) . . ?
B5 B4 B9 108.3(5) . . ?
B5 B4 B3 59.9(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C34 C43 H43A 109.5 . . ?
C34 C43 H43B 109.5 . . ?
C34 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C4 C3 O1 117.0(6) . . ?
C2 C3 O1 122.0(7) . . ?
C2 C3 C4 121.0(6) . . ?
C13 C12 H12 119.6 . . ?
C13 C12 C11 120.8(7) . . ?
C11 C12 H12 119.6 . . ?
C6 C5 H5 118.7 . . ?
C4 C5 C6 122.6(6) . . ?
C4 C5 H5 118.7 . . ?
B4 B8 H8A 122.0 . . ?
B4 B8 B9 60.1(4) . . ?
B4 B8 B5 59.1(3) . . ?
B7 B8 B4 108.1(4) . . ?
B7 B8 H8A 121.6 . . ?
B7 B8 B9 60.0(4) . . ?
B7 B8 B5 107.8(4) . . ?
B7 B8 B6 59.9(3) . . ?
B9 B8 H8A 122.0 . . ?
B9 B8 B5 107.1(4) . . ?
B5 B8 H8A 122.3 . . ?
B6 B8 B4 107.6(4) . . ?
B6 B8 H8A 121.8 . . ?
B6 B8 B9 107.7(4) . . ?
B6 B8 B5 60.2(3) . . ?
C6 C1 H1A 119.3 . . ?
C6 C1 C2 121.5(6) . . ?
C2 C1 H1A 119.3 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C45 B7 B1 58.5(3) . . ?
C45 B7 B8 105.9(4) . . ?
C45 B7 H7 124.0 . . ?
C45 B7 B9 105.3(4) . . ?
C45 B7 B6 59.2(3) . . ?
B1 B7 H7 122.1 . . ?
B8 B7 B1 107.9(4) . . ?
B8 B7 H7 121.9 . . ?
B8 B7 B9 60.3(4) . . ?
B9 B7 B1 59.7(3) . . ?
B9 B7 H7 122.2 . . ?
B6 B7 B1 107.5(4) . . ?
B6 B7 B8 60.1(3) . . ?
B6 B7 H7 121.5 . . ?
B6 B7 B9 108.1(4) . . ?
C46 B2 B1 59.3(3) . . ?
C46 B2 B4 106.4(4) . . ?
C46 B2 H2 123.0 . . ?
C46 B2 B9 106.5(4) . . ?
C46 B2 B3 60.0(3) . . ?
B1 B2 B4 107.9(4) . . ?
B1 B2 H2 121.5 . . ?
B1 B2 B9 60.1(3) . . ?
B1 B2 B3 108.5(4) . . ?
B4 B2 H2 122.3 . . ?
B9 B2 B4 59.9(4) . . ?
B9 B2 H2 122.1 . . ?
B3 B2 B4 59.6(3) . . ?
B3 B2 H2 121.4 . . ?
B3 B2 B9 107.9(5) . . ?
B1 B9 B4 107.7(4) . . ?
B1 B9 B8 108.1(4) . . ?
B1 B9 B7 60.6(3) . . ?
B1 B9 B2 59.5(3) . . ?
B1 B9 H9 121.7 . . ?
B4 B9 H9 121.9 . . ?
B8 B9 B4 59.9(4) . . ?
B8 B9 H9 121.8 . . ?
B7 B9 B4 107.7(4) . . ?
B7 B9 B8 59.7(3) . . ?
B7 B9 B2 108.1(4) . . ?
B7 B9 H9 121.7 . . ?
B2 B9 B4 60.2(4) . . ?
B2 B9 B8 108.1(4) . . ?
B2 B9 H9 121.7 . . ?
F3 C01T F1 104.8(7) . . ?
F2 C01T F3 108.7(7) . . ?
F2 C01T O1 114.8(7) . . ?
F2 C01T F1 106.1(7) . . ?
O1 C01T F3 111.3(7) . . ?
O1 C01T F1 110.5(8) . . ?
C45 B10 C46 59.0(3) . . ?
C45 B10 H10 123.5 . . ?
C45 B10 B3 106.5(4) . . ?
C45 B10 B5 105.8(4) . . ?
C45 B10 B6 58.9(3) . . ?
C46 B10 H10 122.3 . . ?
C46 B10 B3 60.1(3) . . ?
C46 B10 B5 106.9(4) . . ?
C46 B10 B6 107.2(4) . . ?
B3 B10 H10 121.7 . . ?
B3 B10 B6 108.3(4) . . ?
B5 B10 H10 122.6 . . ?
B5 B10 B3 59.5(3) . . ?
B5 B10 B6 60.3(3) . . ?
B6 B10 H10 121.6 . . ?
C46 B3 B4 106.4(4) . . ?
C46 B3 B2 58.9(3) . . ?
C46 B3 B10 58.5(3) . . ?
C46 B3 H3 123.6 . . ?
C46 B3 B5 106.1(4) . . ?
B4 B3 B2 60.7(3) . . ?
B4 B3 B10 107.5(5) . . ?
B4 B3 H3 121.9 . . ?
B2 B3 B10 106.9(4) . . ?
B2 B3 H3 121.7 . . ?
B10 B3 H3 122.3 . . ?
B5 B3 B4 59.7(4) . . ?
B5 B3 B2 108.2(4) . . ?
B5 B3 B10 60.2(3) . . ?
B5 B3 H3 121.9 . . ?
B4 B5 B8 60.3(4) . . ?
B4 B5 B10 108.1(4) . . ?
B4 B5 B3 60.3(4) . . ?
B4 B5 H5A 121.5 . . ?
B4 B5 B6 108.1(4) . . ?
B8 B5 H5A 121.8 . . ?
B10 B5 B8 107.7(4) . . ?
B10 B5 H5A 121.8 . . ?
B10 B5 B6 60.0(3) . . ?
B3 B5 B8 108.7(4) . . ?
B3 B5 B10 60.3(3) . . ?
B3 B5 H5A 121.0 . . ?
B3 B5 B6 108.7(4) . . ?
B6 B5 B8 59.6(3) . . ?
B6 B5 H5A 121.7 . . ?
C3 C4 H4A 120.8 . . ?
C5 C4 C3 118.3(6) . . ?
C5 C4 H4A 120.8 . . ?
C45 B6 B8 105.5(4) . . ?
C45 B6 B7 58.8(3) . . ?
C45 B6 B10 59.0(3) . . ?
C45 B6 B5 105.3(4) . . ?
C45 B6 H6 124.1 . . ?
B8 B6 B10 107.9(4) . . ?
B8 B6 B5 60.3(3) . . ?
B8 B6 H6 122.1 . . ?
B7 B6 B8 60.0(3) . . ?
B7 B6 B10 107.6(4) . . ?
B7 B6 B5 107.9(4) . . ?
B7 B6 H6 121.7 . . ?
B10 B6 B5 59.6(3) . . ?
B10 B6 H6 121.8 . . ?
B5 B6 H6 122.3 . . ?
F4 C01Z F5 106.7(7) . . ?
F4 C01Z F6 106.0(8) . . ?
O2 C01Z F4 113.2(8) . . ?
O2 C01Z F5 113.8(8) . . ?
O2 C01Z F6 114.4(8) . . ?
F5 C01Z F6 101.8(8) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 C12 119.6(8) . . ?
C10 C11 H11 120.2 . . ?
C8 C9 H9A 120.7 . . ?
C10 C9 C8 118.5(8) . . ?
C10 C9 H9A 120.7 . . ?
C3 C2 C1 119.2(7) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C11 C10 C9 121.3(7) . . ?
C11 C10 H10A 119.4 . . ?
C9 C10 H10A 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si2 O3 C22 N2 -16.0(5) . . . . ?
Si2 O3 C22 N1 162.4(4) . . . . ?
Si2 N3 C47 N4 4.6(4) . . . . ?
Si2 N3 C47 C13 -177.0(5) . . . . ?
Si2 N3 C14 C16 -147.1(4) . . . . ?
Si2 N3 C14 C17 -26.1(7) . . . . ?
Si2 N3 C14 C15 90.5(6) . . . . ?
Si2 N4 C47 N3 -4.7(4) . . . . ?
Si2 N4 C47 C13 177.0(5) . . . . ?
Si2 N4 C19 C20 1.4(7) . . . . ?
Si2 N4 C19 C18 120.9(5) . . . . ?
Si2 N4 C19 C21 -115.5(5) . . . . ?
Si2 C46 B1 C45 -99.0(4) . . . . ?
Si2 C46 B1 B7 -134.4(4) . . . . ?
Si2 C46 B1 B2 124.0(4) . . . . ?
Si2 C46 B1 B9 162.9(3) . . . . ?
Si2 C46 B2 B1 -106.7(5) . . . . ?
Si2 C46 B2 B4 151.9(4) . . . . ?
Si2 C46 B2 B9 -145.4(4) . . . . ?
Si2 C46 B2 B3 113.1(5) . . . . ?
Si2 C46 B10 C45 103.6(3) . . . . ?
Si2 C46 B10 B3 -119.6(4) . . . . ?
Si2 C46 B10 B5 -157.8(3) . . . . ?
Si2 C46 B10 B6 138.8(3) . . . . ?
Si2 C46 B3 B4 -162.1(4) . . . . ?
Si2 C46 B3 B2 -122.8(4) . . . . ?
Si2 C46 B3 B10 97.0(4) . . . . ?
Si2 C46 B3 B5 135.4(4) . . . . ?
Si1 N6 C48 N5 -0.9(4) . . . . ?
Si1 N6 C48 C37 176.7(5) . . . . ?
Si1 N6 C30 C29 114.4(5) . . . . ?
Si1 N6 C30 C31 -3.8(7) . . . . ?
Si1 N6 C30 C32 -122.0(5) . . . . ?
Si1 N5 C48 N6 0.9(4) . . . . ?
Si1 N5 C48 C37 -176.7(5) . . . . ?
Si1 N5 C34 C42 -134.5(5) . . . . ?
Si1 N5 C34 C35 101.9(6) . . . . ?
Si1 N5 C34 C43 -17.0(7) . . . . ?
Si1 C45 C46 Si2 6.0(4) . . . . ?
Si1 C45 C46 B1 -107.7(4) . . . . ?
Si1 C45 C46 B2 -146.8(3) . . . . ?
Si1 C45 C46 B10 109.0(4) . . . . ?
Si1 C45 C46 B3 148.4(3) . . . . ?
Si1 C45 B1 C46 99.5(4) . . . . ?
Si1 C45 B1 B7 -121.1(4) . . . . ?
Si1 C45 B1 B2 137.2(4) . . . . ?
Si1 C45 B1 B9 -159.8(3) . . . . ?
Si1 C45 B7 B1 101.1(5) . . . . ?
Si1 C45 B7 B8 -157.4(4) . . . . ?
Si1 C45 B7 B9 139.7(4) . . . . ?
Si1 C45 B7 B6 -118.1(5) . . . . ?
Si1 C45 B10 C46 -98.7(4) . . . . ?
Si1 C45 B10 B3 -137.0(4) . . . . ?
Si1 C45 B10 B5 160.8(4) . . . . ?
Si1 C45 B10 B6 121.3(4) . . . . ?
Si1 C45 B6 B8 156.3(4) . . . . ?
Si1 C45 B6 B7 117.2(5) . . . . ?
Si1 C45 B6 B10 -101.8(4) . . . . ?
Si1 C45 B6 B5 -140.9(4) . . . . ?
O3 Si2 N3 C47 88.2(3) . . . . ?
O3 Si2 N3 C14 -77.6(5) . . . . ?
O3 Si2 N4 C47 -81.4(3) . . . . ?
O3 Si2 N4 C19 77.7(5) . . . . ?
O3 Si2 C44 Si1 168.6(3) . . . . ?
O3 Si2 C44 N2 -9.4(3) . . . . ?
N6 Si1 N5 C48 -0.7(3) . . . . ?
N6 Si1 N5 C34 174.7(5) . . . . ?
N6 Si1 C45 C46 -148.4(3) . . . . ?
N6 Si1 C45 B1 145.6(3) . . . . ?
N6 Si1 C45 B7 72.0(5) . . . . ?
N6 Si1 C45 B10 -82.6(4) . . . . ?
N6 Si1 C45 B6 -9.2(5) . . . . ?
N6 Si1 C44 Si2 137.0(3) . . . . ?
N6 Si1 C44 N2 -45.4(6) . . . . ?
N6 C48 C37 C38 91.4(7) . . . . ?
N6 C48 C37 C36 -90.5(7) . . . . ?
N5 Si1 N6 C48 0.7(3) . . . . ?
N5 Si1 N6 C30 -174.0(6) . . . . ?
N5 Si1 C45 C46 132.9(3) . . . . ?
N5 Si1 C45 B1 66.9(4) . . . . ?
N5 Si1 C45 B7 -6.7(5) . . . . ?
N5 Si1 C45 B10 -161.3(3) . . . . ?
N5 Si1 C45 B6 -87.8(4) . . . . ?
N5 Si1 C44 Si2 -125.8(3) . . . . ?
N5 Si1 C44 N2 51.8(5) . . . . ?
N5 C48 C37 C38 -91.5(7) . . . . ?
N5 C48 C37 C36 86.6(7) . . . . ?
N3 Si2 O3 C22 172.2(4) . . . . ?
N3 Si2 N4 C47 3.3(3) . . . . ?
N3 Si2 N4 C19 162.4(5) . . . . ?
N3 Si2 C44 Si1 101.5(5) . . . . ?
N3 Si2 C44 N2 -76.4(6) . . . . ?
N3 C47 C13 C8 79.6(7) . . . . ?
N3 C47 C13 C12 -101.7(7) . . . . ?
N2 C23 C28 C27 -176.8(5) . . . . ?
N2 C23 C24 C25 176.9(5) . . . . ?
N4 Si2 O3 C22 -116.6(4) . . . . ?
N4 Si2 N3 C47 -3.4(3) . . . . ?
N4 Si2 N3 C14 -169.2(6) . . . . ?
N4 Si2 C44 Si1 -105.7(3) . . . . ?
N4 Si2 C44 N2 76.3(4) . . . . ?
N4 C47 C13 C8 -102.3(7) . . . . ?
N4 C47 C13 C12 76.4(7) . . . . ?
N1 C6 C5 C4 -176.2(6) . . . . ?
N1 C6 C1 C2 174.1(7) . . . . ?
O2 C26 C25 C24 -173.8(5) . . . . ?
C48 Si1 N6 C30 -174.7(7) . . . . ?
C48 Si1 N5 C34 175.4(7) . . . . ?
C48 Si1 C45 C46 172.4(3) . . . . ?
C48 Si1 C45 B1 106.3(3) . . . . ?
C48 Si1 C45 B7 32.7(5) . . . . ?
C48 Si1 C45 B10 -121.9(4) . . . . ?
C48 Si1 C45 B6 -48.4(5) . . . . ?
C48 Si1 C44 Si2 -173.1(2) . . . . ?
C48 Si1 C44 N2 4.4(7) . . . . ?
C48 N6 C30 C29 -58.8(7) . . . . ?
C48 N6 C30 C31 -177.0(5) . . . . ?
C48 N6 C30 C32 64.8(7) . . . . ?
C48 N5 C34 C42 39.4(7) . . . . ?
C48 N5 C34 C35 -84.1(7) . . . . ?
C48 N5 C34 C43 157.0(5) . . . . ?
C48 C37 C38 C39 177.0(5) . . . . ?
C48 C37 C36 C41 -178.5(5) . . . . ?
C45 Si1 N6 C48 -107.1(3) . . . . ?
C45 Si1 N6 C30 78.2(5) . . . . ?
C45 Si1 N5 C48 104.9(3) . . . . ?
C45 Si1 N5 C34 -79.7(5) . . . . ?
C45 Si1 C44 Si2 5.9(4) . . . . ?
C45 Si1 C44 N2 -176.5(4) . . . . ?
C45 C46 B1 B7 -35.4(4) . . . . ?
C45 C46 B1 B2 -137.0(4) . . . . ?
C45 C46 B1 B9 -98.1(4) . . . . ?
C45 C46 B2 B1 38.5(4) . . . . ?
C45 C46 B2 B4 -62.9(5) . . . . ?
C45 C46 B2 B9 -0.2(5) . . . . ?
C45 C46 B2 B3 -101.7(4) . . . . ?
C45 C46 B10 B3 136.8(4) . . . . ?
C45 C46 B10 B5 98.6(4) . . . . ?
C45 C46 B10 B6 35.2(4) . . . . ?
C45 C46 B3 B4 61.8(5) . . . . ?
C45 C46 B3 B2 101.1(4) . . . . ?
C45 C46 B3 B10 -39.0(4) . . . . ?
C45 C46 B3 B5 -0.7(5) . . . . ?
C45 B1 B7 B8 -98.1(4) . . . . ?
C45 B1 B7 B9 -135.8(4) . . . . ?
C45 B1 B7 B6 -34.7(4) . . . . ?
C45 B1 B2 C46 -37.5(4) . . . . ?
C45 B1 B2 B4 61.3(5) . . . . ?
C45 B1 B2 B9 98.8(4) . . . . ?
C45 B1 B2 B3 -1.7(5) . . . . ?
C45 B1 B9 B4 -62.6(5) . . . . ?
C45 B1 B9 B8 0.7(5) . . . . ?
C45 B1 B9 B7 38.1(4) . . . . ?
C45 B1 B9 B2 -100.2(4) . . . . ?
C45 B7 B9 B1 -38.1(4) . . . . ?
C45 B7 B9 B4 62.7(5) . . . . ?
C45 B7 B9 B8 99.9(4) . . . . ?
C45 B7 B9 B2 -0.9(6) . . . . ?
C45 B7 B6 B8 -135.3(4) . . . . ?
C45 B7 B6 B10 -34.5(4) . . . . ?
C45 B7 B6 B5 -97.4(4) . . . . ?
C45 B10 B3 C46 37.8(4) . . . . ?
C45 B10 B3 B4 -61.1(5) . . . . ?
C45 B10 B3 B2 2.8(5) . . . . ?
C45 B10 B3 B5 -98.9(4) . . . . ?
C45 B10 B5 B4 62.0(5) . . . . ?
C45 B10 B5 B8 -1.7(6) . . . . ?
C45 B10 B5 B3 100.2(4) . . . . ?
C45 B10 B5 B6 -38.8(4) . . . . ?
C45 B10 B6 B8 97.7(4) . . . . ?
C45 B10 B6 B7 34.4(4) . . . . ?
C45 B10 B6 B5 135.2(4) . . . . ?
C23 N2 C22 O3 172.8(4) . . . . ?
C23 N2 C22 N1 -5.7(8) . . . . ?
C23 N2 C44 Si2 -161.3(4) . . . . ?
C23 N2 C44 Si1 21.0(7) . . . . ?
C23 C24 C25 C26 0.9(9) . . . . ?
C37 C38 C39 C40 0.8(9) . . . . ?
C37 C36 C41 C40 2.1(9) . . . . ?
C22 N2 C23 C28 127.2(5) . . . . ?
C22 N2 C23 C24 -51.2(7) . . . . ?
C22 N2 C44 Si2 3.4(5) . . . . ?
C22 N2 C44 Si1 -174.4(4) . . . . ?
C22 N1 C6 C5 49.2(8) . . . . ?
C22 N1 C6 C1 -130.6(6) . . . . ?
O1 C3 C4 C5 171.9(6) . . . . ?
O1 C3 C2 C1 -173.8(7) . . . . ?
C46 Si2 N3 C47 -100.1(3) . . . . ?
C46 Si2 N3 C14 94.1(5) . . . . ?
C46 Si2 N4 C47 92.9(3) . . . . ?
C46 Si2 N4 C19 -108.0(5) . . . . ?
C46 Si2 C44 Si1 -2.5(3) . . . . ?
C46 Si2 C44 N2 179.5(3) . . . . ?
C46 C45 B1 B7 139.4(4) . . . . ?
C46 C45 B1 B2 37.7(4) . . . . ?
C46 C45 B1 B9 100.7(4) . . . . ?
C46 C45 B7 B1 -37.8(4) . . . . ?
C46 C45 B7 B8 63.7(5) . . . . ?
C46 C45 B7 B9 0.9(5) . . . . ?
C46 C45 B7 B6 103.1(4) . . . . ?
C46 C45 B10 B3 -38.3(4) . . . . ?
C46 C45 B10 B5 -100.5(4) . . . . ?
C46 C45 B10 B6 -140.0(4) . . . . ?
C46 C45 B6 B8 -65.0(5) . . . . ?
C46 C45 B6 B7 -104.2(4) . . . . ?
C46 C45 B6 B10 36.8(4) . . . . ?
C46 C45 B6 B5 -2.2(5) . . . . ?
C46 B1 B7 C45 35.6(4) . . . . ?
C46 B1 B7 B8 -62.4(5) . . . . ?
C46 B1 B7 B9 -100.1(4) . . . . ?
C46 B1 B7 B6 1.0(5) . . . . ?
C46 B1 B2 B4 98.8(4) . . . . ?
C46 B1 B2 B9 136.3(4) . . . . ?
C46 B1 B2 B3 35.8(4) . . . . ?
C46 B1 B9 B4 -0.9(5) . . . . ?
C46 B1 B9 B8 62.4(5) . . . . ?
C46 B1 B9 B7 99.8(4) . . . . ?
C46 B1 B9 B2 -38.4(4) . . . . ?
C46 B2 B9 B1 38.3(4) . . . . ?
C46 B2 B9 B4 -99.7(5) . . . . ?
C46 B2 B9 B8 -62.5(5) . . . . ?
C46 B2 B9 B7 0.7(6) . . . . ?
C46 B2 B3 B4 135.8(4) . . . . ?
C46 B2 B3 B10 34.8(4) . . . . ?
C46 B2 B3 B5 98.3(4) . . . . ?
C46 B10 B3 B4 -98.9(4) . . . . ?
C46 B10 B3 B2 -35.0(4) . . . . ?
C46 B10 B3 B5 -136.6(4) . . . . ?
C46 B10 B5 B4 0.3(6) . . . . ?
C46 B10 B5 B8 -63.4(5) . . . . ?
C46 B10 B5 B3 38.5(4) . . . . ?
C46 B10 B5 B6 -100.5(4) . . . . ?
C46 B10 B6 C45 -35.2(4) . . . . ?
C46 B10 B6 B8 62.5(5) . . . . ?
C46 B10 B6 B7 -0.8(5) . . . . ?
C46 B10 B6 B5 100.0(4) . . . . ?
C46 B3 B5 B4 99.9(4) . . . . ?
C46 B3 B5 B8 62.6(5) . . . . ?
C46 B3 B5 B10 -37.6(4) . . . . ?
C46 B3 B5 B6 -0.7(5) . . . . ?
C44 Si2 O3 C22 14.9(4) . . . . ?
C44 Si2 N3 C47 155.3(5) . . . . ?
C44 Si2 N3 C14 -10.5(9) . . . . ?
C44 Si2 N4 C47 -165.0(3) . . . . ?
C44 Si2 N4 C19 -5.9(6) . . . . ?
C44 Si1 N6 C48 124.5(3) . . . . ?
C44 Si1 N6 C30 -50.2(6) . . . . ?
C44 Si1 N5 C48 -126.9(3) . . . . ?
C44 Si1 N5 C34 48.5(6) . . . . ?
C44 Si1 C45 C46 -7.0(4) . . . . ?
C44 Si1 C45 B1 -73.0(4) . . . . ?
C44 Si1 C45 B7 -146.6(4) . . . . ?
C44 Si1 C45 B10 58.8(4) . . . . ?
C44 Si1 C45 B6 132.3(4) . . . . ?
C44 N2 C23 C28 -69.2(7) . . . . ?
C44 N2 C23 C24 112.4(6) . . . . ?
C44 N2 C22 O3 7.7(6) . . . . ?
C44 N2 C22 N1 -170.8(5) . . . . ?
C30 N6 C48 Si1 175.6(6) . . . . ?
C30 N6 C48 N5 174.7(4) . . . . ?
C30 N6 C48 C37 -7.7(8) . . . . ?
C47 Si2 O3 C22 -152.1(4) . . . . ?
C47 Si2 N3 C14 -165.8(7) . . . . ?
C47 Si2 N4 C19 159.1(7) . . . . ?
C47 Si2 C44 Si1 -138.4(7) . . . . ?
C47 Si2 C44 N2 43.6(10) . . . . ?
C47 N3 C14 C16 51.8(7) . . . . ?
C47 N3 C14 C17 172.7(5) . . . . ?
C47 N3 C14 C15 -70.7(7) . . . . ?
C47 N4 C19 C20 154.1(5) . . . . ?
C47 N4 C19 C18 -86.4(7) . . . . ?
C47 N4 C19 C21 37.2(7) . . . . ?
C47 C13 C8 C9 -179.8(5) . . . . ?
C47 C13 C12 C11 -179.8(6) . . . . ?
C34 N5 C48 Si1 -176.1(6) . . . . ?
C34 N5 C48 N6 -175.2(5) . . . . ?
C34 N5 C48 C37 7.2(8) . . . . ?
C14 N3 C47 Si2 167.5(6) . . . . ?
C14 N3 C47 N4 172.0(5) . . . . ?
C14 N3 C47 C13 -9.6(9) . . . . ?
C27 C26 C25 C24 -0.5(9) . . . . ?
C19 N4 C47 Si2 -161.6(6) . . . . ?
C19 N4 C47 N3 -166.3(5) . . . . ?
C19 N4 C47 C13 15.4(9) . . . . ?
C38 C37 C36 C41 -0.4(8) . . . . ?
C28 C23 C24 C25 -1.4(8) . . . . ?
C28 C27 C26 O2 174.0(5) . . . . ?
C28 C27 C26 C25 0.7(9) . . . . ?
C36 C37 C38 C39 -1.1(9) . . . . ?
C36 C41 C40 C39 -2.4(10) . . . . ?
C6 N1 C22 O3 -4.2(8) . . . . ?
C6 N1 C22 N2 174.0(5) . . . . ?
C6 C5 C4 C3 1.9(11) . . . . ?
C6 C1 C2 C3 2.3(13) . . . . ?
C24 C23 C28 C27 1.6(8) . . . . ?
C13 C8 C9 C10 -0.5(10) . . . . ?
C13 C12 C11 C10 -0.4(10) . . . . ?
C26 O2 C01Z F4 176.5(7) . . . . ?
C26 O2 C01Z F5 54.4(11) . . . . ?
C26 O2 C01Z F6 -62.0(10) . . . . ?
C26 C27 C28 C23 -1.2(8) . . . . ?
C41 C40 C39 C38 0.9(10) . . . . ?
B1 C45 C46 Si2 113.7(4) . . . . ?
B1 C45 C46 B2 -39.1(4) . . . . ?
B1 C45 C46 B10 -143.3(4) . . . . ?
B1 C45 C46 B3 -103.9(4) . . . . ?
B1 C45 B7 B8 101.5(5) . . . . ?
B1 C45 B7 B9 38.6(4) . . . . ?
B1 C45 B7 B6 140.8(4) . . . . ?
B1 C45 B10 C46 34.3(4) . . . . ?
B1 C45 B10 B3 -4.0(5) . . . . ?
B1 C45 B10 B5 -66.2(5) . . . . ?
B1 C45 B10 B6 -105.8(4) . . . . ?
B1 C45 B6 B8 1.4(5) . . . . ?
B1 C45 B6 B7 -37.8(4) . . . . ?
B1 C45 B6 B10 103.2(4) . . . . ?
B1 C45 B6 B5 64.1(5) . . . . ?
B1 C46 B2 B4 -101.4(5) . . . . ?
B1 C46 B2 B9 -38.6(4) . . . . ?
B1 C46 B2 B3 -140.2(4) . . . . ?
B1 C46 B10 C45 -33.7(4) . . . . ?
B1 C46 B10 B3 103.1(4) . . . . ?
B1 C46 B10 B5 64.9(5) . . . . ?
B1 C46 B10 B6 1.5(5) . . . . ?
B1 C46 B3 B4 -2.3(5) . . . . ?
B1 C46 B3 B2 37.0(4) . . . . ?
B1 C46 B3 B10 -103.2(4) . . . . ?
B1 C46 B3 B5 -64.9(5) . . . . ?
B1 B7 B9 B4 100.8(4) . . . . ?
B1 B7 B9 B8 138.0(4) . . . . ?
B1 B7 B9 B2 37.1(4) . . . . ?
B1 B7 B6 C45 34.4(4) . . . . ?
B1 B7 B6 B8 -101.0(5) . . . . ?
B1 B7 B6 B10 -0.1(5) . . . . ?
B1 B7 B6 B5 -63.1(5) . . . . ?
B1 B2 B9 B4 -138.0(4) . . . . ?
B1 B2 B9 B8 -100.7(4) . . . . ?
B1 B2 B9 B7 -37.6(4) . . . . ?
B1 B2 B3 C46 -35.5(4) . . . . ?
B1 B2 B3 B4 100.3(5) . . . . ?
B1 B2 B3 B10 -0.6(6) . . . . ?
B1 B2 B3 B5 62.8(5) . . . . ?
C8 C13 C12 C11 -1.0(9) . . . . ?
C8 C9 C10 C11 -1.0(11) . . . . ?
B4 B8 B7 C45 -61.4(5) . . . . ?
B4 B8 B7 B1 0.0(6) . . . . ?
B4 B8 B7 B9 37.4(4) . . . . ?
B4 B8 B7 B6 -100.3(5) . . . . ?
B4 B8 B9 B1 -100.4(5) . . . . ?
B4 B8 B9 B7 -138.2(4) . . . . ?
B4 B8 B9 B2 -37.4(4) . . . . ?
B4 B8 B5 B10 101.2(5) . . . . ?
B4 B8 B5 B3 37.4(4) . . . . ?
B4 B8 B5 B6 138.6(5) . . . . ?
B4 B8 B6 C45 62.5(5) . . . . ?
B4 B8 B6 B7 101.1(5) . . . . ?
B4 B8 B6 B10 0.7(6) . . . . ?
B4 B8 B6 B5 -36.6(4) . . . . ?
B4 B2 B9 B1 138.0(4) . . . . ?
B4 B2 B9 B8 37.3(4) . . . . ?
B4 B2 B9 B7 100.4(5) . . . . ?
B4 B2 B3 C46 -135.8(4) . . . . ?
B4 B2 B3 B10 -101.0(5) . . . . ?
B4 B2 B3 B5 -37.6(4) . . . . ?
B4 B3 B5 B8 -37.3(4) . . . . ?
B4 B3 B5 B10 -137.5(4) . . . . ?
B4 B3 B5 B6 -100.6(5) . . . . ?
B4 B5 B6 C45 -62.2(5) . . . . ?
B4 B5 B6 B8 37.2(4) . . . . ?
B4 B5 B6 B7 -0.6(6) . . . . ?
B4 B5 B6 B10 -101.0(5) . . . . ?
C3 O1 C01T F3 -168.8(7) . . . . ?
C3 O1 C01T F2 -44.8(11) . . . . ?
C3 O1 C01T F1 75.1(9) . . . . ?
C12 C13 C8 C9 1.4(9) . . . . ?
C12 C11 C10 C9 1.4(12) . . . . ?
C5 C6 C1 C2 -5.7(11) . . . . ?
B8 B4 B2 C46 62.5(5) . . . . ?
B8 B4 B2 B1 0.2(5) . . . . ?
B8 B4 B2 B9 -37.3(4) . . . . ?
B8 B4 B2 B3 101.5(5) . . . . ?
B8 B4 B9 B1 101.0(4) . . . . ?
B8 B4 B9 B7 37.1(4) . . . . ?
B8 B4 B9 B2 138.3(4) . . . . ?
B8 B4 B3 C46 -61.9(5) . . . . ?
B8 B4 B3 B2 -100.4(5) . . . . ?
B8 B4 B3 B10 -0.4(6) . . . . ?
B8 B4 B3 B5 37.5(4) . . . . ?
B8 B4 B5 B10 -100.4(5) . . . . ?
B8 B4 B5 B3 -138.6(4) . . . . ?
B8 B4 B5 B6 -36.9(4) . . . . ?
B8 B7 B9 B1 -138.0(4) . . . . ?
B8 B7 B9 B4 -37.2(4) . . . . ?
B8 B7 B9 B2 -100.8(5) . . . . ?
B8 B7 B6 C45 135.3(4) . . . . ?
B8 B7 B6 B10 100.9(5) . . . . ?
B8 B7 B6 B5 37.9(4) . . . . ?
B8 B5 B6 C45 -99.4(4) . . . . ?
B8 B5 B6 B7 -37.8(4) . . . . ?
B8 B5 B6 B10 -138.1(5) . . . . ?
C1 C6 C5 C4 3.6(10) . . . . ?
B7 C45 C46 Si2 152.3(3) . . . . ?
B7 C45 C46 B1 38.6(4) . . . . ?
B7 C45 C46 B2 -0.5(5) . . . . ?
B7 C45 C46 B10 -104.7(4) . . . . ?
B7 C45 C46 B3 -65.3(5) . . . . ?
B7 C45 B1 C46 -139.4(4) . . . . ?
B7 C45 B1 B2 -101.7(4) . . . . ?
B7 C45 B1 B9 -38.7(4) . . . . ?
B7 C45 B10 C46 103.0(4) . . . . ?
B7 C45 B10 B3 64.7(5) . . . . ?
B7 C45 B10 B5 2.5(6) . . . . ?
B7 C45 B10 B6 -37.1(4) . . . . ?
B7 C45 B6 B8 39.2(4) . . . . ?
B7 C45 B6 B10 141.0(4) . . . . ?
B7 C45 B6 B5 101.9(4) . . . . ?
B7 B1 B2 C46 -99.1(4) . . . . ?
B7 B1 B2 B4 -0.2(5) . . . . ?
B7 B1 B2 B9 37.2(4) . . . . ?
B7 B1 B2 B3 -63.3(5) . . . . ?
B7 B1 B9 B4 -100.7(5) . . . . ?
B7 B1 B9 B8 -37.4(4) . . . . ?
B7 B1 B9 B2 -138.3(4) . . . . ?
B7 B8 B9 B1 37.8(4) . . . . ?
B7 B8 B9 B4 138.2(4) . . . . ?
B7 B8 B9 B2 100.8(4) . . . . ?
B7 B8 B5 B4 -100.8(5) . . . . ?
B7 B8 B5 B10 0.4(6) . . . . ?
B7 B8 B5 B3 -63.4(5) . . . . ?
B7 B8 B5 B6 37.8(4) . . . . ?
B7 B8 B6 C45 -38.6(4) . . . . ?
B7 B8 B6 B10 -100.4(5) . . . . ?
B7 B8 B6 B5 -137.7(5) . . . . ?
B2 C46 B1 C45 137.0(4) . . . . ?
B2 C46 B1 B7 101.6(4) . . . . ?
B2 C46 B1 B9 38.9(4) . . . . ?
B2 C46 B10 C45 -99.8(4) . . . . ?
B2 C46 B10 B3 36.9(4) . . . . ?
B2 C46 B10 B5 -1.3(5) . . . . ?
B2 C46 B10 B6 -64.7(5) . . . . ?
B2 C46 B3 B4 -39.3(4) . . . . ?
B2 C46 B3 B10 -140.1(4) . . . . ?
B2 C46 B3 B5 -101.8(5) . . . . ?
B2 B1 B7 C45 98.2(4) . . . . ?
B2 B1 B7 B8 0.1(5) . . . . ?
B2 B1 B7 B9 -37.5(4) . . . . ?
B2 B1 B7 B6 63.6(5) . . . . ?
B2 B1 B9 B4 37.6(4) . . . . ?
B2 B1 B9 B8 100.8(5) . . . . ?
B2 B1 B9 B7 138.3(4) . . . . ?
B2 B4 B8 B7 -0.1(6) . . . . ?
B2 B4 B8 B9 37.2(4) . . . . ?
B2 B4 B8 B5 -100.5(4) . . . . ?
B2 B4 B8 B6 -63.4(5) . . . . ?
B2 B4 B9 B1 -37.2(4) . . . . ?
B2 B4 B9 B8 -138.3(4) . . . . ?
B2 B4 B9 B7 -101.2(5) . . . . ?
B2 B4 B3 C46 38.5(4) . . . . ?
B2 B4 B3 B10 99.9(4) . . . . ?
B2 B4 B3 B5 137.9(5) . . . . ?
B2 B4 B5 B8 101.1(5) . . . . ?
B2 B4 B5 B10 0.8(6) . . . . ?
B2 B4 B5 B3 -37.4(4) . . . . ?
B2 B4 B5 B6 64.3(5) . . . . ?
B2 B3 B5 B4 38.0(4) . . . . ?
B2 B3 B5 B8 0.7(5) . . . . ?
B2 B3 B5 B10 -99.5(4) . . . . ?
B2 B3 B5 B6 -62.6(5) . . . . ?
B9 B1 B7 C45 135.8(4) . . . . ?
B9 B1 B7 B8 37.7(4) . . . . ?
B9 B1 B7 B6 101.1(5) . . . . ?
B9 B1 B2 C46 -136.3(4) . . . . ?
B9 B1 B2 B4 -37.5(4) . . . . ?
B9 B1 B2 B3 -100.5(5) . . . . ?
B9 B4 B8 B7 -37.4(4) . . . . ?
B9 B4 B8 B5 -137.7(4) . . . . ?
B9 B4 B8 B6 -100.7(5) . . . . ?
B9 B4 B2 C46 99.9(4) . . . . ?
B9 B4 B2 B1 37.5(4) . . . . ?
B9 B4 B2 B3 138.9(5) . . . . ?
B9 B4 B3 C46 1.7(6) . . . . ?
B9 B4 B3 B2 -36.7(4) . . . . ?
B9 B4 B3 B10 63.2(5) . . . . ?
B9 B4 B3 B5 101.1(5) . . . . ?
B9 B4 B5 B8 37.9(4) . . . . ?
B9 B4 B5 B10 -62.5(5) . . . . ?
B9 B4 B5 B3 -100.7(5) . . . . ?
B9 B4 B5 B6 1.0(6) . . . . ?
B9 B8 B7 C45 -98.8(4) . . . . ?
B9 B8 B7 B1 -37.4(4) . . . . ?
B9 B8 B7 B6 -137.7(4) . . . . ?
B9 B8 B5 B4 -37.6(4) . . . . ?
B9 B8 B5 B10 63.6(5) . . . . ?
B9 B8 B5 B3 -0.2(5) . . . . ?
B9 B8 B5 B6 101.0(5) . . . . ?
B9 B8 B6 C45 -0.9(6) . . . . ?
B9 B8 B6 B7 37.7(4) . . . . ?
B9 B8 B6 B10 -62.7(5) . . . . ?
B9 B8 B6 B5 -99.9(5) . . . . ?
B9 B7 B6 C45 97.4(4) . . . . ?
B9 B7 B6 B8 -38.0(4) . . . . ?
B9 B7 B6 B10 62.9(5) . . . . ?
B9 B7 B6 B5 0.0(6) . . . . ?
B9 B2 B3 C46 -99.1(4) . . . . ?
B9 B2 B3 B4 36.7(4) . . . . ?
B9 B2 B3 B10 -64.2(5) . . . . ?
B9 B2 B3 B5 -0.8(5) . . . . ?
C01T O1 C3 C4 110.3(9) . . . . ?
C01T O1 C3 C2 -72.3(10) . . . . ?
B10 C45 C46 Si2 -103.0(4) . . . . ?
B10 C45 C46 B1 143.3(4) . . . . ?
B10 C45 C46 B2 104.2(4) . . . . ?
B10 C45 C46 B3 39.4(4) . . . . ?
B10 C45 B1 C46 -34.1(4) . . . . ?
B10 C45 B1 B7 105.3(4) . . . . ?
B10 C45 B1 B2 3.6(5) . . . . ?
B10 C45 B1 B9 66.6(5) . . . . ?
B10 C45 B7 B1 -103.7(4) . . . . ?
B10 C45 B7 B8 -2.2(6) . . . . ?
B10 C45 B7 B9 -65.1(5) . . . . ?
B10 C45 B7 B6 37.1(4) . . . . ?
B10 C45 B6 B8 -101.8(5) . . . . ?
B10 C45 B6 B7 -141.0(4) . . . . ?
B10 C45 B6 B5 -39.1(4) . . . . ?
B10 C46 B1 C45 33.9(4) . . . . ?
B10 C46 B1 B7 -1.5(5) . . . . ?
B10 C46 B1 B2 -103.1(4) . . . . ?
B10 C46 B1 B9 -64.2(5) . . . . ?
B10 C46 B2 B1 103.1(4) . . . . ?
B10 C46 B2 B4 1.7(5) . . . . ?
B10 C46 B2 B9 64.5(5) . . . . ?
B10 C46 B2 B3 -37.0(4) . . . . ?
B10 C46 B3 B4 100.8(5) . . . . ?
B10 C46 B3 B2 140.1(4) . . . . ?
B10 C46 B3 B5 38.3(4) . . . . ?
B10 B3 B5 B4 137.5(4) . . . . ?
B10 B3 B5 B8 100.1(4) . . . . ?
B10 B3 B5 B6 36.9(4) . . . . ?
B10 B5 B6 C45 38.8(4) . . . . ?
B10 B5 B6 B8 138.1(5) . . . . ?
B10 B5 B6 B7 100.3(5) . . . . ?
B3 C46 B1 C45 100.1(4) . . . . ?
B3 C46 B1 B7 64.7(5) . . . . ?
B3 C46 B1 B2 -36.9(4) . . . . ?
B3 C46 B1 B9 2.0(5) . . . . ?
B3 C46 B2 B1 140.2(4) . . . . ?
B3 C46 B2 B4 38.8(4) . . . . ?
B3 C46 B2 B9 101.5(5) . . . . ?
B3 C46 B10 C45 -136.8(4) . . . . ?
B3 C46 B10 B5 -38.2(4) . . . . ?
B3 C46 B10 B6 -101.6(4) . . . . ?
B3 B4 B8 B7 63.1(5) . . . . ?
B3 B4 B8 B9 100.5(5) . . . . ?
B3 B4 B8 B5 -37.2(4) . . . . ?
B3 B4 B8 B6 -0.1(6) . . . . ?
B3 B4 B2 C46 -39.0(4) . . . . ?
B3 B4 B2 B1 -101.3(4) . . . . ?
B3 B4 B2 B9 -138.9(5) . . . . ?
B3 B4 B9 B1 -0.5(6) . . . . ?
B3 B4 B9 B8 -101.6(5) . . . . ?
B3 B4 B9 B7 -64.5(5) . . . . ?
B3 B4 B9 B2 36.7(4) . . . . ?
B3 B4 B5 B8 138.6(4) . . . . ?
B3 B4 B5 B10 38.2(4) . . . . ?
B3 B4 B5 B6 101.7(5) . . . . ?
B3 B2 B9 B1 101.4(4) . . . . ?
B3 B2 B9 B4 -36.6(4) . . . . ?
B3 B2 B9 B8 0.7(5) . . . . ?
B3 B2 B9 B7 63.8(5) . . . . ?
B3 B10 B5 B4 -38.2(4) . . . . ?
B3 B10 B5 B8 -101.8(5) . . . . ?
B3 B10 B5 B6 -139.0(4) . . . . ?
B3 B10 B6 C45 -98.6(4) . . . . ?
B3 B10 B6 B8 -1.0(5) . . . . ?
B3 B10 B6 B7 -64.2(5) . . . . ?
B3 B10 B6 B5 36.6(4) . . . . ?
B3 B5 B6 C45 1.8(5) . . . . ?
B3 B5 B6 B8 101.1(5) . . . . ?
B3 B5 B6 B7 63.3(5) . . . . ?
B3 B5 B6 B10 -37.0(4) . . . . ?
B5 B4 B8 B7 100.3(4) . . . . ?
B5 B4 B8 B9 137.7(4) . . . . ?
B5 B4 B8 B6 37.0(4) . . . . ?
B5 B4 B2 C46 -1.5(6) . . . . ?
B5 B4 B2 B1 -63.8(5) . . . . ?
B5 B4 B2 B9 -101.4(5) . . . . ?
B5 B4 B2 B3 37.5(4) . . . . ?
B5 B4 B9 B1 62.9(5) . . . . ?
B5 B4 B9 B8 -38.2(4) . . . . ?
B5 B4 B9 B7 -1.0(6) . . . . ?
B5 B4 B9 B2 100.1(5) . . . . ?
B5 B4 B3 C46 -99.4(4) . . . . ?
B5 B4 B3 B2 -137.9(5) . . . . ?
B5 B4 B3 B10 -37.9(4) . . . . ?
B5 B8 B7 C45 1.0(6) . . . . ?
B5 B8 B7 B1 62.4(5) . . . . ?
B5 B8 B7 B9 99.8(5) . . . . ?
B5 B8 B7 B6 -37.9(4) . . . . ?
B5 B8 B9 B1 -63.2(5) . . . . ?
B5 B8 B9 B4 37.2(4) . . . . ?
B5 B8 B9 B7 -101.1(4) . . . . ?
B5 B8 B9 B2 -0.3(5) . . . . ?
B5 B8 B6 C45 99.0(4) . . . . ?
B5 B8 B6 B7 137.7(5) . . . . ?
B5 B8 B6 B10 37.2(4) . . . . ?
B5 B10 B3 C46 136.6(4) . . . . ?
B5 B10 B3 B4 37.8(4) . . . . ?
B5 B10 B3 B2 101.6(5) . . . . ?
B5 B10 B6 C45 -135.2(4) . . . . ?
B5 B10 B6 B8 -37.5(4) . . . . ?
B5 B10 B6 B7 -100.8(5) . . . . ?
C4 C3 C2 C1 3.5(12) . . . . ?
B6 C45 C46 Si2 -140.6(3) . . . . ?
B6 C45 C46 B1 105.8(4) . . . . ?
B6 C45 C46 B2 66.7(5) . . . . ?
B6 C45 C46 B10 -37.5(4) . . . . ?
B6 C45 C46 B3 1.9(5) . . . . ?
B6 C45 B1 C46 -102.0(4) . . . . ?
B6 C45 B1 B7 37.4(4) . . . . ?
B6 C45 B1 B2 -64.3(5) . . . . ?
B6 C45 B1 B9 -1.3(5) . . . . ?
B6 C45 B7 B1 -140.8(4) . . . . ?
B6 C45 B7 B8 -39.3(4) . . . . ?
B6 C45 B7 B9 -102.2(5) . . . . ?
B6 C45 B10 C46 140.0(4) . . . . ?
B6 C45 B10 B3 101.7(4) . . . . ?
B6 C45 B10 B5 39.5(4) . . . . ?
B6 B8 B7 C45 38.9(4) . . . . ?
B6 B8 B7 B1 100.3(4) . . . . ?
B6 B8 B7 B9 137.7(4) . . . . ?
B6 B8 B9 B1 0.1(6) . . . . ?
B6 B8 B9 B4 100.5(5) . . . . ?
B6 B8 B9 B7 -37.7(4) . . . . ?
B6 B8 B9 B2 63.1(5) . . . . ?
B6 B8 B5 B4 -138.6(5) . . . . ?
B6 B8 B5 B10 -37.4(4) . . . . ?
B6 B8 B5 B3 -101.2(5) . . . . ?
B6 B7 B9 B1 -100.1(4) . . . . ?
B6 B7 B9 B4 0.7(6) . . . . ?
B6 B7 B9 B8 37.9(4) . . . . ?
B6 B7 B9 B2 -63.0(5) . . . . ?
B6 B10 B3 C46 99.7(4) . . . . ?
B6 B10 B3 B4 0.9(5) . . . . ?
B6 B10 B3 B2 64.7(5) . . . . ?
B6 B10 B3 B5 -36.9(4) . . . . ?
B6 B10 B5 B4 100.8(5) . . . . ?
B6 B10 B5 B8 37.1(4) . . . . ?
B6 B10 B5 B3 139.0(4) . . . . ?
C01Z O2 C26 C27 92.2(9) . . . . ?
C01Z O2 C26 C25 -94.2(9) . . . . ?
C2 C3 C4 C5 -5.6(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_220506_ly_lr0505_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2296083'
loop_
_audit_author_name
_audit_author_address
'liu rui'
;HangZhou Normal University
China
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2023-12-27 downloaded from the CCDC.
;
_audit_creation_date             2022-05-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H63 B10 N5 O3 Si2'
_chemical_formula_sum            'C40 H63 B10 N5 O3 Si2'
_chemical_formula_weight         826.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.922(5)
_cell_length_b                   17.399(8)
_cell_length_c                   21.674(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.210(13)
_cell_angle_gamma                90
_cell_volume                     4724(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      27.093
_cell_measurement_theta_min      2.269
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0820 before and 0.0609 after correction.
The Ratio of minimum to maximum transmission is 0.9482.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'whiteish colourless'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            52696
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.078
_diffrn_reflns_theta_min         2.087
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7851
_reflns_number_total             10383
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         10383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0435P)²+2.1968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1148
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C16(H16), C33(H33), C29(H29), C19(H19), C18(H18), C6(H6), C3(H3),
 C17(H17), C2(H2), C30(H30), C1(H1), C32(H32), C31(H31)
2.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C25(H25A,H25B,H25C), C24(H24A,H24B,H24C), C39(H39A,H39B,
 H39C), C28(H28A,H28B,H28C), C36(H36A,H36B,H36C), C26(H26A,H26B,H26C), C22(H22A,
 H22B,H22C), C21(H21A,H21B,H21C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C7(H7A,H7B,H7C), C13(H13A,H13B,H13C)
2.c Boron cage BH refined with riding coordinates:
 B8(H8), B5(H5), B1(H1A), B9(H9), B10(H10), B4(H4), B7(H7), B6(H6A), B3(H3A),
 B2(H2A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si01 Si 0.40012(4) 0.67183(3) 0.31723(2) 0.01778(10) Uani 1 1 d . . . . .
Si02 Si 0.55608(4) 0.61020(3) 0.29229(2) 0.01932(11) Uani 1 1 d . . . . .
O1 O 0.52178(9) 0.70046(6) 0.31260(6) 0.0213(3) Uani 1 1 d . . . . .
O2 O 0.45000(9) 0.58065(6) 0.31631(6) 0.0215(3) Uani 1 1 d . . . . .
N4 N 0.36394(11) 0.76000(8) 0.35909(7) 0.0221(3) Uani 1 1 d . . . . .
N2 N 0.69511(11) 0.60749(8) 0.33745(7) 0.0207(3) Uani 1 1 d . . . . .
N5 N 0.30378(12) 0.64617(8) 0.36501(7) 0.0234(3) Uani 1 1 d . . . . .
O3 O 0.61803(12) 0.50680(9) 0.09120(7) 0.0423(4) Uani 1 1 d . . . . .
N3 N 0.61727(11) 0.50885(8) 0.28734(7) 0.0248(3) Uani 1 1 d . . . . .
N1 N 0.55003(12) 0.62062(9) 0.15456(7) 0.0267(3) Uani 1 1 d . . . . .
C35 C 0.30195(13) 0.71813(10) 0.38683(8) 0.0224(4) Uani 1 1 d . . . . .
C15 C 0.80381(14) 0.48366(10) 0.35150(9) 0.0244(4) Uani 1 1 d . . . . .
C14 C 0.70685(14) 0.53152(10) 0.32652(8) 0.0227(4) Uani 1 1 d . . . . .
C37 C 0.39978(14) 0.84153(10) 0.37311(9) 0.0259(4) Uani 1 1 d . . . . .
C8 C 0.50505(13) 0.62725(9) 0.20038(8) 0.0211(3) Uani 1 1 d . . . . .
C10 C 0.31930(13) 0.68309(9) 0.22972(8) 0.0195(3) Uani 1 1 d . . . . .
C23 C 0.76443(14) 0.65760(10) 0.38680(9) 0.0270(4) Uani 1 1 d . . . . .
C20 C 0.87769(14) 0.47673(11) 0.31468(9) 0.0288(4) Uani 1 1 d . . . . .
H20 H 0.866200 0.502609 0.274977 0.035 Uiso 1 1 calc R U . . .
C34 C 0.23959(15) 0.74680(10) 0.43157(9) 0.0269(4) Uani 1 1 d . . . . .
C9 C 0.38731(13) 0.65390(9) 0.17638(8) 0.0203(3) Uani 1 1 d . . . . .
C38 C 0.44214(17) 0.87168(11) 0.31798(10) 0.0338(4) Uani 1 1 d . . . . .
H38A H 0.497724 0.837026 0.310669 0.051 Uiso 1 1 calc R U . . .
H38B H 0.472273 0.923124 0.328353 0.051 Uiso 1 1 calc R U . . .
H38C H 0.383647 0.874276 0.279459 0.051 Uiso 1 1 calc R U . . .
C5 C 0.66139(14) 0.60755(11) 0.16517(8) 0.0276(4) Uani 1 1 d . . . . .
C27 C 0.26770(15) 0.57307(10) 0.38987(9) 0.0294(4) Uani 1 1 d . . . . .
C25 C 0.24569(16) 0.51341(11) 0.33631(10) 0.0334(4) Uani 1 1 d . . . . .
H25A H 0.222680 0.465119 0.352032 0.050 Uiso 1 1 calc R U . . .
H25B H 0.310944 0.504537 0.321958 0.050 Uiso 1 1 calc R U . . .
H25C H 0.189346 0.532403 0.300643 0.050 Uiso 1 1 calc R U . . .
C16 C 0.82041(16) 0.44560(11) 0.40931(10) 0.0339(4) Uani 1 1 d . . . . .
H16 H 0.769707 0.449797 0.434304 0.041 Uiso 1 1 calc R U . . .
C33 C 0.13555(15) 0.77247(11) 0.40620(10) 0.0328(4) Uani 1 1 d . . . . .
H33 H 0.104934 0.769327 0.361697 0.039 Uiso 1 1 calc R U . . .
C4 C 0.69660(16) 0.55104(12) 0.12858(9) 0.0322(4) Uani 1 1 d . . . . .
C29 C 0.28359(17) 0.74996(12) 0.49673(9) 0.0353(5) Uani 1 1 d . . . . .
H29 H 0.354154 0.731995 0.514137 0.042 Uiso 1 1 calc R U . . .
C19 C 0.96777(15) 0.43209(11) 0.33605(10) 0.0349(5) Uani 1 1 d . . . . .
H19 H 1.018214 0.427235 0.310943 0.042 Uiso 1 1 calc R U . . .
C18 C 0.98482(17) 0.39439(12) 0.39397(11) 0.0405(5) Uani 1 1 d . . . . .
H18 H 1.046915 0.363788 0.408532 0.049 Uiso 1 1 calc R U . . .
C6 C 0.73578(15) 0.65746(12) 0.20186(9) 0.0318(4) Uani 1 1 d . . . . .
H6 H 0.712528 0.696902 0.225625 0.038 Uiso 1 1 calc R U . . .
C3 C 0.80490(17) 0.54376(13) 0.13183(11) 0.0406(5) Uani 1 1 d . . . . .
H3 H 0.829010 0.504647 0.108131 0.049 Uiso 1 1 calc R U . . .
C24 C 0.75073(16) 0.74109(11) 0.36495(10) 0.0355(5) Uani 1 1 d . . . . .
H24A H 0.776452 0.747341 0.326302 0.053 Uiso 1 1 calc R U . . .
H24B H 0.791893 0.774469 0.398548 0.053 Uiso 1 1 calc R U . . .
H24C H 0.675052 0.755125 0.355941 0.053 Uiso 1 1 calc R U . . .
C17 C 0.91177(17) 0.40125(13) 0.43045(11) 0.0420(5) Uani 1 1 d . . . . .
H17 H 0.923849 0.375549 0.470253 0.050 Uiso 1 1 calc R U . . .
C2 C 0.87788(17) 0.59329(14) 0.16948(11) 0.0433(5) Uani 1 1 d . . . . .
H2 H 0.951743 0.587878 0.171357 0.052 Uiso 1 1 calc R U . . .
C30 C 0.2234(2) 0.77971(14) 0.53635(11) 0.0473(6) Uani 1 1 d . . . . .
H30 H 0.252966 0.781805 0.581000 0.057 Uiso 1 1 calc R U . . .
C39 C 0.30941(17) 0.89480(11) 0.38091(12) 0.0435(5) Uani 1 1 d . . . . .
H39A H 0.248004 0.888743 0.344332 0.065 Uiso 1 1 calc R U . . .
H39B H 0.334059 0.948235 0.383334 0.065 Uiso 1 1 calc R U . . .
H39C H 0.288382 0.881487 0.420052 0.065 Uiso 1 1 calc R U . . .
C012 C 0.58081(15) 0.42929(10) 0.26823(10) 0.0324(4) Uani 1 1 d . . . . .
C28 C 0.16450(18) 0.58323(13) 0.41147(12) 0.0457(6) Uani 1 1 d . . . . .
H28A H 0.109327 0.605170 0.376616 0.069 Uiso 1 1 calc R U . . .
H28B H 0.177384 0.617865 0.448228 0.069 Uiso 1 1 calc R U . . .
H28C H 0.140617 0.533166 0.423429 0.069 Uiso 1 1 calc R U . . .
C1 C 0.84448(16) 0.65017(13) 0.20415(10) 0.0389(5) Uani 1 1 d . . . . .
H1 H 0.894866 0.684294 0.229485 0.047 Uiso 1 1 calc R U . . .
C36 C 0.49042(18) 0.84116(13) 0.43348(10) 0.0430(5) Uani 1 1 d . . . . .
H36A H 0.463563 0.822394 0.469256 0.064 Uiso 1 1 calc R U . . .
H36B H 0.518092 0.893468 0.442550 0.064 Uiso 1 1 calc R U . . .
H36C H 0.547775 0.807374 0.427381 0.064 Uiso 1 1 calc R U . . .
B8 B 0.30226(16) 0.61345(12) 0.11084(10) 0.0260(4) Uani 1 1 d . . . . .
H8 H 0.325015 0.565198 0.082601 0.031 Uiso 1 1 calc R U . . .
B5 B 0.21583(18) 0.68953(13) 0.07513(10) 0.0301(5) Uani 1 1 d . . . . .
H5 H 0.180138 0.691598 0.022552 0.036 Uiso 1 1 calc R U . . .
C32 C 0.07689(17) 0.80268(12) 0.44641(12) 0.0426(5) Uani 1 1 d . . . . .
H32 H 0.006398 0.820918 0.429243 0.051 Uiso 1 1 calc R U . . .
B1 B 0.36705(16) 0.75052(11) 0.18428(9) 0.0227(4) Uani 1 1 d . . . . .
H1A H 0.432722 0.792113 0.204604 0.027 Uiso 1 1 calc R U . . .
C31 C 0.1207(2) 0.80624(14) 0.51116(12) 0.0491(6) Uani 1 1 d . . . . .
H31 H 0.080438 0.826924 0.538469 0.059 Uiso 1 1 calc R U . . .
B9 B 0.17209(16) 0.62168(12) 0.12471(10) 0.0268(4) Uani 1 1 d . . . . .
H9 H 0.107688 0.578905 0.104999 0.032 Uiso 1 1 calc R U . . .
B10 B 0.28273(15) 0.59834(11) 0.18858(9) 0.0220(4) Uani 1 1 d . . . . .
H10 H 0.292862 0.540323 0.211665 0.026 Uiso 1 1 calc R U . . .
C26 C 0.3578(2) 0.54495(13) 0.44519(11) 0.0485(6) Uani 1 1 d . . . . .
H26A H 0.337479 0.495806 0.460905 0.073 Uiso 1 1 calc R U . . .
H26B H 0.370530 0.582958 0.479603 0.073 Uiso 1 1 calc R U . . .
H26C H 0.423108 0.538119 0.430440 0.073 Uiso 1 1 calc R U . . .
C22 C 0.88356(17) 0.63868(14) 0.39779(13) 0.0533(7) Uani 1 1 d . . . . .
H22A H 0.897769 0.588036 0.417869 0.080 Uiso 1 1 calc R U . . .
H22B H 0.925820 0.677652 0.425641 0.080 Uiso 1 1 calc R U . . .
H22C H 0.903170 0.638280 0.356892 0.080 Uiso 1 1 calc R U . . .
C21 C 0.7291(2) 0.64846(14) 0.44857(10) 0.0527(6) Uani 1 1 d . . . . .
H21A H 0.653979 0.663312 0.441481 0.079 Uiso 1 1 calc R U . . .
H21B H 0.772989 0.681451 0.481456 0.079 Uiso 1 1 calc R U . . .
H21C H 0.737768 0.594735 0.462464 0.079 Uiso 1 1 calc R U . . .
B4 B 0.14331(17) 0.72148(13) 0.13056(10) 0.0294(5) Uani 1 1 d . . . . .
H4 H 0.060129 0.744606 0.114639 0.035 Uiso 1 1 calc R U . . .
B7 B 0.35267(17) 0.70792(12) 0.10766(10) 0.0261(4) Uani 1 1 d . . . . .
H7 H 0.408091 0.721982 0.076820 0.031 Uiso 1 1 calc R U . . .
B6 B 0.25631(17) 0.77466(12) 0.12076(10) 0.0272(4) Uani 1 1 d . . . . .
H6A H 0.247733 0.833211 0.098622 0.033 Uiso 1 1 calc R U . . .
C11 C 0.66240(18) 0.38238(12) 0.24389(13) 0.0468(6) Uani 1 1 d . . . . .
H11A H 0.687941 0.412554 0.212410 0.070 Uiso 1 1 calc R U . . .
H11B H 0.628910 0.334997 0.224056 0.070 Uiso 1 1 calc R U . . .
H11C H 0.722751 0.369466 0.279560 0.070 Uiso 1 1 calc R U . . .
B3 B 0.18575(15) 0.66502(12) 0.20095(10) 0.0244(4) Uani 1 1 d . . . . .
H3A H 0.130775 0.650929 0.232059 0.029 Uiso 1 1 calc R U . . .
B2 B 0.23751(16) 0.75895(11) 0.19850(10) 0.0246(4) Uani 1 1 d . . . . .
H2A H 0.216992 0.806810 0.227950 0.029 Uiso 1 1 calc R U . . .
C12 C 0.48077(18) 0.43705(13) 0.21377(13) 0.0532(7) Uani 1 1 d . . . . .
H12A H 0.427317 0.467684 0.227983 0.080 Uiso 1 1 calc R U . . .
H12B H 0.451667 0.385896 0.200838 0.080 Uiso 1 1 calc R U . . .
H12C H 0.499131 0.462545 0.177565 0.080 Uiso 1 1 calc R U . . .
C7 C 0.6456(2) 0.46241(15) 0.04208(13) 0.0602(7) Uani 1 1 d . . . . .
H7A H 0.580782 0.440064 0.014702 0.090 Uiso 1 1 calc R U . . .
H7B H 0.694598 0.421134 0.061258 0.090 Uiso 1 1 calc R U . . .
H7C H 0.680254 0.495584 0.016601 0.090 Uiso 1 1 calc R U . . .
C13 C 0.5526(2) 0.38961(13) 0.32453(13) 0.0550(7) Uani 1 1 d . . . . .
H13A H 0.617459 0.382436 0.358630 0.083 Uiso 1 1 calc R U . . .
H13B H 0.520344 0.339461 0.311080 0.083 Uiso 1 1 calc R U . . .
H13C H 0.501768 0.421402 0.340135 0.083 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
Si01 Si02 2.4572(10) . ?
Si01 O1 1.6754(13) . ?
Si01 O2 1.7143(13) . ?
Si01 N4 1.8984(15) . ?
Si01 N5 1.8586(15) . ?
Si01 C35 2.3397(18) . ?
Si01 C10 1.9374(18) . ?
Si02 O1 1.7182(14) . ?
Si02 O2 1.6628(13) . ?
Si02 N2 1.8234(16) . ?
Si02 N3 1.9462(16) . ?
Si02 C14 2.3475(19) . ?
Si02 C8 1.9611(19) . ?
N4 C35 1.331(2) . ?
N4 C37 1.500(2) . ?
N2 C14 1.358(2) . ?
N2 C23 1.495(2) . ?
N5 C35 1.341(2) . ?
N5 C27 1.500(2) . ?
O3 C4 1.370(3) . ?
O3 C7 1.429(2) . ?
N3 C14 1.317(2) . ?
N3 C012 1.488(2) . ?
N1 C8 1.273(2) . ?
N1 C5 1.419(2) . ?
C35 C34 1.491(2) . ?
C15 C14 1.491(2) . ?
C15 C20 1.392(2) . ?
C15 C16 1.386(3) . ?
C37 C38 1.524(3) . ?
C37 C39 1.532(3) . ?
C37 C36 1.527(3) . ?
C8 C9 1.553(2) . ?
C10 C9 1.693(2) . ?
C10 B1 1.739(3) . ?
C10 B10 1.728(3) . ?
C10 B3 1.714(3) . ?
C10 B2 1.722(3) . ?
C23 C24 1.525(3) . ?
C23 C22 1.535(3) . ?
C23 C21 1.525(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.381(3) . ?
C34 C33 1.395(3) . ?
C34 C29 1.388(3) . ?
C9 B8 1.719(3) . ?
C9 B1 1.716(3) . ?
C9 B10 1.734(3) . ?
C9 B7 1.725(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C5 C4 1.407(3) . ?
C5 C6 1.391(3) . ?
C27 C25 1.531(3) . ?
C27 C28 1.528(3) . ?
C27 C26 1.532(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C17 1.390(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.391(3) . ?
C4 C3 1.390(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.385(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.377(3) . ?
C6 H6 0.9500 . ?
C6 C1 1.399(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.386(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C17 H17 0.9500 . ?
C2 H2 0.9500 . ?
C2 C1 1.375(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C012 C11 1.526(3) . ?
C012 C12 1.527(3) . ?
C012 C13 1.522(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C1 H1 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
B8 H8 1.1200 . ?
B8 B5 1.782(3) . ?
B8 B9 1.786(3) . ?
B8 B10 1.783(3) . ?
B8 B7 1.776(3) . ?
B5 H5 1.1200 . ?
B5 B9 1.779(3) . ?
B5 B4 1.784(3) . ?
B5 B7 1.765(3) . ?
B5 B6 1.787(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.380(3) . ?
B1 H1A 1.1200 . ?
B1 B7 1.786(3) . ?
B1 B6 1.775(3) . ?
B1 B2 1.781(3) . ?
C31 H31 0.9500 . ?
B9 H9 1.1200 . ?
B9 B10 1.776(3) . ?
B9 B4 1.787(3) . ?
B9 B3 1.785(3) . ?
B10 H10 1.1200 . ?
B10 B3 1.776(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
B4 H4 1.1200 . ?
B4 B6 1.785(3) . ?
B4 B3 1.784(3) . ?
B4 B2 1.787(3) . ?
B7 H7 1.1200 . ?
B7 B6 1.776(3) . ?
B6 H6A 1.1200 . ?
B6 B2 1.781(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
B3 H3A 1.1200 . ?
B3 B2 1.772(3) . ?
B2 H2A 1.1200 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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 Si01 Si02 44.30(5) . . ?
O1 Si01 O2 85.04(6) . . ?
O1 Si01 N4 97.65(6) . . ?
O1 Si01 N5 150.62(7) . . ?
O1 Si01 C35 126.97(7) . . ?
O1 Si01 C10 101.51(7) . . ?
O2 Si01 Si02 42.49(4) . . ?
O2 Si01 N4 152.97(7) . . ?
O2 Si01 N5 95.12(6) . . ?
O2 Si01 C35 126.23(6) . . ?
O2 Si01 C10 101.31(7) . . ?
N4 Si01 Si02 140.29(5) . . ?
N4 Si01 C35 34.65(6) . . ?
N4 Si01 C10 104.44(7) . . ?
N5 Si01 Si02 135.67(5) . . ?
N5 Si01 N4 69.55(7) . . ?
N5 Si01 C35 34.93(6) . . ?
N5 Si01 C10 107.21(8) . . ?
C35 Si01 Si02 153.62(5) . . ?
C10 Si01 Si02 95.91(5) . . ?
C10 Si01 C35 110.43(7) . . ?
O1 Si02 Si01 42.93(4) . . ?
O1 Si02 N2 99.68(6) . . ?
O1 Si02 N3 167.44(7) . . ?
O1 Si02 C14 134.29(6) . . ?
O1 Si02 C8 94.50(7) . . ?
O2 Si02 Si01 44.15(5) . . ?
O2 Si02 O1 85.30(6) . . ?
O2 Si02 N2 127.11(7) . . ?
O2 Si02 N3 96.57(7) . . ?
O2 Si02 C14 113.87(7) . . ?
O2 Si02 C8 105.51(7) . . ?
N2 Si02 Si01 130.27(5) . . ?
N2 Si02 N3 69.27(6) . . ?
N2 Si02 C14 35.25(6) . . ?
N2 Si02 C8 126.19(7) . . ?
N3 Si02 Si01 140.69(5) . . ?
N3 Si02 C14 34.12(6) . . ?
N3 Si02 C8 96.94(7) . . ?
C14 Si02 Si01 147.87(5) . . ?
C8 Si02 Si01 93.90(5) . . ?
C8 Si02 C14 117.08(7) . . ?
Si01 O1 Si02 92.77(6) . . ?
Si02 O2 Si01 93.36(6) . . ?
C35 N4 Si01 91.13(11) . . ?
C35 N4 C37 128.05(14) . . ?
C37 N4 Si01 139.56(11) . . ?
C14 N2 Si02 93.95(11) . . ?
C14 N2 C23 128.27(15) . . ?
C23 N2 Si02 135.01(11) . . ?
C35 N5 Si01 92.55(11) . . ?
C35 N5 C27 129.15(14) . . ?
C27 N5 Si01 135.55(11) . . ?
C4 O3 C7 117.41(17) . . ?
C14 N3 Si02 89.88(11) . . ?
C14 N3 C012 128.78(15) . . ?
C012 N3 Si02 138.86(12) . . ?
C8 N1 C5 121.82(16) . . ?
N4 C35 Si01 54.22(9) . . ?
N4 C35 N5 106.69(14) . . ?
N4 C35 C34 126.32(16) . . ?
N5 C35 Si01 52.52(8) . . ?
N5 C35 C34 126.96(16) . . ?
C34 C35 Si01 179.36(14) . . ?
C20 C15 C14 118.27(16) . . ?
C16 C15 C14 121.65(16) . . ?
C16 C15 C20 120.07(17) . . ?
N2 C14 Si02 50.80(8) . . ?
N2 C14 C15 126.88(16) . . ?
N3 C14 Si02 56.00(9) . . ?
N3 C14 N2 106.61(15) . . ?
N3 C14 C15 126.45(16) . . ?
C15 C14 Si02 177.03(13) . . ?
N4 C37 C38 108.61(14) . . ?
N4 C37 C39 112.87(15) . . ?
N4 C37 C36 107.66(15) . . ?
C38 C37 C39 107.96(16) . . ?
C38 C37 C36 109.01(16) . . ?
C36 C37 C39 110.67(17) . . ?
N1 C8 Si02 132.43(14) . . ?
N1 C8 C9 111.29(15) . . ?
C9 C8 Si02 116.29(11) . . ?
C9 C10 Si01 113.12(11) . . ?
C9 C10 B1 59.99(10) . . ?
C9 C10 B10 60.90(10) . . ?
C9 C10 B3 109.98(13) . . ?
C9 C10 B2 109.45(13) . . ?
B1 C10 Si01 116.21(11) . . ?
B10 C10 Si01 115.61(11) . . ?
B10 C10 B1 111.93(13) . . ?
B3 C10 Si01 126.17(12) . . ?
B3 C10 B1 112.54(14) . . ?
B3 C10 B10 62.12(11) . . ?
B3 C10 B2 62.08(11) . . ?
B2 C10 Si01 126.41(11) . . ?
B2 C10 B1 61.92(11) . . ?
B2 C10 B10 112.80(13) . . ?
N2 C23 C24 109.26(15) . . ?
N2 C23 C22 112.83(15) . . ?
N2 C23 C21 108.14(16) . . ?
C24 C23 C22 106.75(17) . . ?
C24 C23 C21 109.58(17) . . ?
C21 C23 C22 110.25(19) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 C15 119.77(18) . . ?
C19 C20 H20 120.1 . . ?
C33 C34 C35 118.25(17) . . ?
C29 C34 C35 121.55(17) . . ?
C29 C34 C33 120.19(17) . . ?
C8 C9 C10 119.41(13) . . ?
C8 C9 B8 121.98(14) . . ?
C8 C9 B1 114.84(13) . . ?
C8 C9 B10 121.23(14) . . ?
C8 C9 B7 118.50(13) . . ?
C10 C9 B8 110.70(13) . . ?
C10 C9 B1 61.35(10) . . ?
C10 C9 B10 60.56(10) . . ?
C10 C9 B7 110.98(13) . . ?
B8 C9 B10 62.19(11) . . ?
B8 C9 B7 62.08(12) . . ?
B1 C9 B8 113.65(14) . . ?
B1 C9 B10 112.78(13) . . ?
B1 C9 B7 62.54(11) . . ?
B7 C9 B10 112.88(14) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C4 C5 N1 118.44(17) . . ?
C6 C5 N1 121.58(17) . . ?
C6 C5 C4 118.99(17) . . ?
N5 C27 C25 108.59(14) . . ?
N5 C27 C28 112.56(15) . . ?
N5 C27 C26 107.96(16) . . ?
C25 C27 C26 109.94(17) . . ?
C28 C27 C25 107.28(17) . . ?
C28 C27 C26 110.49(18) . . ?
C27 C25 H25A 109.5 . . ?
C27 C25 H25B 109.5 . . ?
C27 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.56(18) . . ?
C17 C16 H16 120.2 . . ?
C34 C33 H33 120.2 . . ?
C32 C33 C34 119.6(2) . . ?
C32 C33 H33 120.2 . . ?
O3 C4 C5 115.52(17) . . ?
O3 C4 C3 124.74(18) . . ?
C3 C4 C5 119.75(19) . . ?
C34 C29 H29 120.3 . . ?
C34 C29 C30 119.4(2) . . ?
C30 C29 H29 120.3 . . ?
C20 C19 H19 119.9 . . ?
C20 C19 C18 120.25(18) . . ?
C18 C19 H19 119.9 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.01(18) . . ?
C17 C18 H18 120.0 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C1 120.70(19) . . ?
C1 C6 H6 119.7 . . ?
C4 C3 H3 119.9 . . ?
C2 C3 C4 120.3(2) . . ?
C2 C3 H3 119.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17 119.8 . . ?
C3 C2 H2 119.7 . . ?
C1 C2 C3 120.67(19) . . ?
C1 C2 H2 119.7 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.5(2) . . ?
C31 C30 H30 119.8 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N3 C012 C11 113.29(16) . . ?
N3 C012 C12 106.44(16) . . ?
N3 C012 C13 108.70(17) . . ?
C11 C012 C12 107.80(18) . . ?
C13 C012 C11 110.88(19) . . ?
C13 C012 C12 109.61(19) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C6 C1 H1 120.2 . . ?
C2 C1 C6 119.5(2) . . ?
C2 C1 H1 120.2 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C9 B8 H8 123.9 . . ?
C9 B8 B5 105.09(14) . . ?
C9 B8 B9 105.41(14) . . ?
C9 B8 B10 59.32(11) . . ?
C9 B8 B7 59.13(11) . . ?
B5 B8 H8 122.7 . . ?
B5 B8 B9 59.84(12) . . ?
B5 B8 B10 107.52(14) . . ?
B9 B8 H8 122.5 . . ?
B10 B8 H8 121.5 . . ?
B10 B8 B9 59.68(11) . . ?
B7 B8 H8 121.6 . . ?
B7 B8 B5 59.48(12) . . ?
B7 B8 B9 107.58(15) . . ?
B7 B8 B10 108.15(14) . . ?
B8 B5 H5 121.6 . . ?
B8 B5 B4 108.40(15) . . ?
B8 B5 B6 107.96(15) . . ?
B9 B5 B8 60.19(12) . . ?
B9 B5 H5 121.6 . . ?
B9 B5 B4 60.19(12) . . ?
B9 B5 B6 107.99(15) . . ?
B4 B5 H5 121.5 . . ?
B4 B5 B6 59.97(12) . . ?
B7 B5 B8 60.09(12) . . ?
B7 B5 H5 121.5 . . ?
B7 B5 B9 108.34(15) . . ?
B7 B5 B4 108.35(15) . . ?
B7 B5 B6 60.00(12) . . ?
B6 B5 H5 121.9 . . ?
C33 C32 H32 119.9 . . ?
C31 C32 C33 120.2(2) . . ?
C31 C32 H32 119.9 . . ?
C10 B1 H1A 123.6 . . ?
C10 B1 B7 106.03(14) . . ?
C10 B1 B6 105.55(14) . . ?
C10 B1 B2 58.56(10) . . ?
C9 B1 C10 58.66(10) . . ?
C9 B1 H1A 123.6 . . ?
C9 B1 B7 58.96(11) . . ?
C9 B1 B6 105.55(14) . . ?
C9 B1 B2 105.71(13) . . ?
B7 B1 H1A 122.0 . . ?
B6 B1 H1A 122.7 . . ?
B6 B1 B7 59.81(12) . . ?
B6 B1 B2 60.12(12) . . ?
B2 B1 H1A 122.2 . . ?
B2 B1 B7 107.90(14) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.06(19) . . ?
C32 C31 H31 120.0 . . ?
B8 B9 H9 121.7 . . ?
B8 B9 B4 108.11(15) . . ?
B5 B9 B8 59.97(12) . . ?
B5 B9 H9 121.8 . . ?
B5 B9 B4 60.04(12) . . ?
B5 B9 B3 107.75(15) . . ?
B10 B9 B8 60.09(11) . . ?
B10 B9 B5 107.95(15) . . ?
B10 B9 H9 121.7 . . ?
B10 B9 B4 107.98(14) . . ?
B10 B9 B3 59.82(11) . . ?
B4 B9 H9 121.7 . . ?
B3 B9 B8 107.85(14) . . ?
B3 B9 H9 121.9 . . ?
B3 B9 B4 59.92(12) . . ?
C10 B10 C9 58.55(10) . . ?
C10 B10 B8 106.11(13) . . ?
C10 B10 B9 105.84(14) . . ?
C10 B10 H10 123.5 . . ?
C10 B10 B3 58.55(10) . . ?
C9 B10 B8 58.49(10) . . ?
C9 B10 B9 105.20(14) . . ?
C9 B10 H10 124.1 . . ?
C9 B10 B3 105.31(14) . . ?
B8 B10 H10 121.8 . . ?
B9 B10 B8 60.23(12) . . ?
B9 B10 H10 122.5 . . ?
B3 B10 B8 108.37(14) . . ?
B3 B10 B9 60.35(12) . . ?
B3 B10 H10 122.1 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C21 H21A 109.5 . . ?
C23 C21 H21B 109.5 . . ?
C23 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
B5 B4 B9 59.77(12) . . ?
B5 B4 H4 121.8 . . ?
B5 B4 B6 60.08(12) . . ?
B5 B4 B2 107.72(15) . . ?
B9 B4 H4 121.9 . . ?
B9 B4 B2 107.55(14) . . ?
B6 B4 B9 107.75(15) . . ?
B6 B4 H4 121.9 . . ?
B6 B4 B2 59.82(12) . . ?
B3 B4 B5 107.60(15) . . ?
B3 B4 B9 60.00(12) . . ?
B3 B4 H4 122.1 . . ?
B3 B4 B6 107.37(14) . . ?
B3 B4 B2 59.48(12) . . ?
B2 B4 H4 122.1 . . ?
C9 B7 B8 58.80(11) . . ?
C9 B7 B5 105.57(14) . . ?
C9 B7 B1 58.50(11) . . ?
C9 B7 H7 124.5 . . ?
C9 B7 B6 105.17(14) . . ?
B8 B7 B1 107.66(14) . . ?
B8 B7 H7 121.3 . . ?
B8 B7 B6 108.71(15) . . ?
B5 B7 B8 60.43(12) . . ?
B5 B7 B1 108.19(15) . . ?
B5 B7 H7 121.7 . . ?
B5 B7 B6 60.61(12) . . ?
B1 B7 H7 121.9 . . ?
B6 B7 B1 59.79(11) . . ?
B6 B7 H7 121.9 . . ?
B5 B6 H6A 122.2 . . ?
B1 B6 B5 107.69(15) . . ?
B1 B6 B4 108.20(15) . . ?
B1 B6 B7 60.39(12) . . ?
B1 B6 H6A 121.6 . . ?
B1 B6 B2 60.10(11) . . ?
B4 B6 B5 59.95(12) . . ?
B4 B6 H6A 121.7 . . ?
B7 B6 B5 59.39(12) . . ?
B7 B6 B4 107.84(15) . . ?
B7 B6 H6A 121.7 . . ?
B7 B6 B2 108.34(14) . . ?
B2 B6 B5 107.88(15) . . ?
B2 B6 B4 60.16(12) . . ?
B2 B6 H6A 121.5 . . ?
C012 C11 H11A 109.5 . . ?
C012 C11 H11B 109.5 . . ?
C012 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 B3 B9 106.03(13) . . ?
C10 B3 B10 59.33(10) . . ?
C10 B3 B4 106.30(14) . . ?
C10 B3 H3A 123.5 . . ?
C10 B3 B2 59.19(10) . . ?
B9 B3 H3A 122.1 . . ?
B10 B3 B9 59.82(11) . . ?
B10 B3 B4 108.11(15) . . ?
B10 B3 H3A 121.6 . . ?
B4 B3 B9 60.08(12) . . ?
B4 B3 H3A 121.9 . . ?
B2 B3 B9 108.31(15) . . ?
B2 B3 B10 108.21(14) . . ?
B2 B3 B4 60.36(12) . . ?
B2 B3 H3A 121.3 . . ?
C10 B2 B1 59.52(10) . . ?
C10 B2 B4 105.80(14) . . ?
C10 B2 B6 106.04(14) . . ?
C10 B2 B3 58.74(11) . . ?
C10 B2 H2A 123.7 . . ?
B1 B2 B4 107.84(15) . . ?
B1 B2 B6 59.79(11) . . ?
B1 B2 H2A 121.6 . . ?
B4 B2 H2A 122.1 . . ?
B6 B2 B4 60.02(12) . . ?
B6 B2 H2A 122.1 . . ?
B3 B2 B1 107.88(14) . . ?
B3 B2 B4 60.16(12) . . ?
B3 B2 B6 108.07(14) . . ?
B3 B2 H2A 121.7 . . ?
C012 C12 H12A 109.5 . . ?
C012 C12 H12B 109.5 . . ?
C012 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 C7 H7A 109.5 . . ?
O3 C7 H7B 109.5 . . ?
O3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C012 C13 H13A 109.5 . . ?
C012 C13 H13B 109.5 . . ?
C012 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si01 Si02 N2 C14 136.41(9) . . . . ?
Si01 Si02 N2 C23 -24.91(19) . . . . ?
Si01 N4 C35 N5 -2.51(14) . . . . ?
Si01 N4 C35 C34 179.57(16) . . . . ?
Si01 N4 C37 C38 32.7(2) . . . . ?
Si01 N4 C37 C39 152.38(16) . . . . ?
Si01 N4 C37 C36 -85.2(2) . . . . ?
Si01 N5 C35 N4 2.57(14) . . . . ?
Si01 N5 C35 C34 -179.53(16) . . . . ?
Si01 N5 C27 C25 -45.9(2) . . . . ?
Si01 N5 C27 C28 -164.51(16) . . . . ?
Si01 N5 C27 C26 73.3(2) . . . . ?
Si01 C10 C9 C8 -3.96(18) . . . . ?
Si01 C10 C9 B8 145.66(12) . . . . ?
Si01 C10 C9 B1 -107.93(12) . . . . ?
Si01 C10 C9 B10 107.47(13) . . . . ?
Si01 C10 C9 B7 -147.37(12) . . . . ?
Si01 C10 B1 C9 102.78(12) . . . . ?
Si01 C10 B1 B7 139.35(12) . . . . ?
Si01 C10 B1 B6 -158.23(11) . . . . ?
Si01 C10 B1 B2 -119.16(13) . . . . ?
Si01 C10 B10 C9 -103.39(12) . . . . ?
Si01 C10 B10 B8 -138.87(12) . . . . ?
Si01 C10 B10 B9 158.22(11) . . . . ?
Si01 C10 B10 B3 119.13(13) . . . . ?
Si01 C10 B3 B9 -141.53(13) . . . . ?
Si01 C10 B3 B10 -102.64(15) . . . . ?
Si01 C10 B3 B4 155.64(12) . . . . ?
Si01 C10 B3 B2 116.40(15) . . . . ?
Si01 C10 B2 B1 103.21(15) . . . . ?
Si01 C10 B2 B4 -155.08(12) . . . . ?
Si01 C10 B2 B6 142.24(13) . . . . ?
Si01 C10 B2 B3 -116.05(15) . . . . ?
Si02 Si01 N4 C35 -136.39(9) . . . . ?
Si02 Si01 N4 C37 30.4(2) . . . . ?
Si02 Si01 N5 C35 140.65(9) . . . . ?
Si02 Si01 N5 C27 -20.8(2) . . . . ?
Si02 N2 C14 N3 4.88(14) . . . . ?
Si02 N2 C14 C15 -177.65(15) . . . . ?
Si02 N2 C23 C24 -47.8(2) . . . . ?
Si02 N2 C23 C22 -166.34(16) . . . . ?
Si02 N2 C23 C21 71.4(2) . . . . ?
Si02 N3 C14 N2 -4.56(13) . . . . ?
Si02 N3 C14 C15 177.95(16) . . . . ?
Si02 N3 C012 C11 151.36(17) . . . . ?
Si02 N3 C012 C12 33.1(3) . . . . ?
Si02 N3 C012 C13 -84.9(2) . . . . ?
Si02 C8 C9 C10 11.90(18) . . . . ?
Si02 C8 C9 B8 -134.21(13) . . . . ?
Si02 C8 C9 B1 81.69(15) . . . . ?
Si02 C8 C9 B10 -59.55(17) . . . . ?
Si02 C8 C9 B7 152.60(12) . . . . ?
O1 Si01 O2 Si02 -14.38(6) . . . . ?
O1 Si01 N4 C35 -150.80(10) . . . . ?
O1 Si01 N4 C37 16.01(19) . . . . ?
O1 Si01 N5 C35 66.27(17) . . . . ?
O1 Si01 N5 C27 -95.1(2) . . . . ?
O1 Si02 O2 Si01 14.01(6) . . . . ?
O1 Si02 N2 C14 170.41(10) . . . . ?
O1 Si02 N2 C23 9.09(17) . . . . ?
O2 Si01 O1 Si02 13.90(6) . . . . ?
O2 Si01 N4 C35 -56.73(18) . . . . ?
O2 Si01 N4 C37 110.1(2) . . . . ?
O2 Si01 N5 C35 155.25(11) . . . . ?
O2 Si01 N5 C27 -6.16(18) . . . . ?
O2 Si02 O1 Si01 -14.34(6) . . . . ?
O2 Si02 N2 C14 78.98(12) . . . . ?
O2 Si02 N2 C23 -82.34(18) . . . . ?
N4 Si01 O1 Si02 166.84(6) . . . . ?
N4 Si01 O2 Si02 -111.49(13) . . . . ?
N4 Si01 N5 C35 -1.84(10) . . . . ?
N4 Si01 N5 C27 -163.24(19) . . . . ?
N4 C35 C34 C33 89.6(2) . . . . ?
N4 C35 C34 C29 -88.9(2) . . . . ?
N2 Si02 O1 Si01 -141.21(6) . . . . ?
N2 Si02 O2 Si01 112.60(8) . . . . ?
N5 Si01 O1 Si02 105.53(13) . . . . ?
N5 Si01 O2 Si02 -164.89(7) . . . . ?
N5 Si01 N4 C35 1.85(10) . . . . ?
N5 Si01 N4 C37 168.7(2) . . . . ?
N5 C35 C34 C33 -87.9(2) . . . . ?
N5 C35 C34 C29 93.6(2) . . . . ?
O3 C4 C3 C2 177.6(2) . . . . ?
N3 Si02 O1 Si01 -113.5(3) . . . . ?
N3 Si02 O2 Si01 -178.47(6) . . . . ?
N3 Si02 N2 C14 -3.38(10) . . . . ?
N3 Si02 N2 C23 -164.71(18) . . . . ?
N1 C8 C9 C10 -168.21(14) . . . . ?
N1 C8 C9 B8 45.7(2) . . . . ?
N1 C8 C9 B1 -98.43(17) . . . . ?
N1 C8 C9 B10 120.33(16) . . . . ?
N1 C8 C9 B7 -27.5(2) . . . . ?
N1 C5 C4 O3 -7.9(3) . . . . ?
N1 C5 C4 C3 171.62(18) . . . . ?
N1 C5 C6 C1 -170.50(17) . . . . ?
C35 Si01 O1 Si02 146.53(6) . . . . ?
C35 Si01 O2 Si02 -147.60(6) . . . . ?
C35 Si01 N4 C37 166.8(2) . . . . ?
C35 Si01 N5 C27 -161.4(2) . . . . ?
C35 N4 C37 C38 -164.13(17) . . . . ?
C35 N4 C37 C39 -44.5(2) . . . . ?
C35 N4 C37 C36 78.0(2) . . . . ?
C35 N5 C27 C25 158.37(17) . . . . ?
C35 N5 C27 C28 39.7(3) . . . . ?
C35 N5 C27 C26 -82.5(2) . . . . ?
C35 C34 C33 C32 -177.21(18) . . . . ?
C35 C34 C29 C30 177.77(19) . . . . ?
C15 C20 C19 C18 -0.1(3) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C14 Si02 O1 Si01 -133.49(7) . . . . ?
C14 Si02 O2 Si01 150.88(6) . . . . ?
C14 Si02 N2 C23 -161.3(2) . . . . ?
C14 N2 C23 C24 156.24(17) . . . . ?
C14 N2 C23 C22 37.7(3) . . . . ?
C14 N2 C23 C21 -84.5(2) . . . . ?
C14 N3 C012 C11 -52.4(3) . . . . ?
C14 N3 C012 C12 -170.68(19) . . . . ?
C14 N3 C012 C13 71.3(2) . . . . ?
C14 C15 C20 C19 -179.24(17) . . . . ?
C14 C15 C16 C17 179.61(19) . . . . ?
C37 N4 C35 Si01 -169.2(2) . . . . ?
C37 N4 C35 N5 -171.69(16) . . . . ?
C37 N4 C35 C34 10.4(3) . . . . ?
C8 Si02 O1 Si01 90.89(7) . . . . ?
C8 Si02 O2 Si01 -79.37(7) . . . . ?
C8 Si02 N2 C14 -86.68(12) . . . . ?
C8 Si02 N2 C23 112.00(16) . . . . ?
C8 N1 C5 C4 134.59(19) . . . . ?
C8 N1 C5 C6 -56.9(3) . . . . ?
C8 C9 B8 B5 -147.10(15) . . . . ?
C8 C9 B8 B9 150.64(15) . . . . ?
C8 C9 B8 B10 111.21(17) . . . . ?
C8 C9 B8 B7 -107.81(17) . . . . ?
C8 C9 B1 C10 -111.33(15) . . . . ?
C8 C9 B1 B7 110.61(15) . . . . ?
C8 C9 B1 B6 149.67(14) . . . . ?
C8 C9 B1 B2 -147.65(14) . . . . ?
C8 C9 B10 C10 108.49(16) . . . . ?
C8 C9 B10 B8 -112.35(17) . . . . ?
C8 C9 B10 B9 -151.99(14) . . . . ?
C8 C9 B10 B3 145.20(15) . . . . ?
C8 C9 B7 B8 113.22(16) . . . . ?
C8 C9 B7 B5 153.07(15) . . . . ?
C8 C9 B7 B1 -104.86(16) . . . . ?
C8 C9 B7 B6 -143.82(15) . . . . ?
C10 Si01 O1 Si02 -86.66(7) . . . . ?
C10 Si01 O2 Si02 86.39(7) . . . . ?
C10 Si01 N4 C35 105.16(11) . . . . ?
C10 Si01 N4 C37 -88.02(19) . . . . ?
C10 Si01 N5 C35 -101.22(11) . . . . ?
C10 Si01 N5 C27 97.38(18) . . . . ?
C10 C9 B8 B5 64.19(17) . . . . ?
C10 C9 B8 B9 1.92(18) . . . . ?
C10 C9 B8 B10 -37.50(13) . . . . ?
C10 C9 B8 B7 103.48(14) . . . . ?
C10 C9 B1 B7 -138.06(14) . . . . ?
C10 C9 B1 B6 -99.00(14) . . . . ?
C10 C9 B1 B2 -36.32(12) . . . . ?
C10 C9 B10 B8 139.16(14) . . . . ?
C10 C9 B10 B9 99.52(14) . . . . ?
C10 C9 B10 B3 36.72(12) . . . . ?
C10 C9 B7 B8 -103.01(14) . . . . ?
C10 C9 B7 B5 -63.16(17) . . . . ?
C10 C9 B7 B1 38.92(13) . . . . ?
C10 C9 B7 B6 -0.05(18) . . . . ?
C10 B1 B7 C9 -36.44(12) . . . . ?
C10 B1 B7 B8 -2.83(18) . . . . ?
C10 B1 B7 B5 61.03(17) . . . . ?
C10 B1 B7 B6 98.95(15) . . . . ?
C10 B1 B6 B5 -62.52(17) . . . . ?
C10 B1 B6 B4 0.83(18) . . . . ?
C10 B1 B6 B7 -99.77(15) . . . . ?
C10 B1 B6 B2 38.34(12) . . . . ?
C10 B1 B2 B4 -98.19(15) . . . . ?
C10 B1 B2 B6 -135.54(14) . . . . ?
C10 B1 B2 B3 -34.64(13) . . . . ?
C10 B10 B3 B9 135.74(14) . . . . ?
C10 B10 B3 B4 98.60(15) . . . . ?
C10 B10 B3 B2 34.72(13) . . . . ?
C10 B3 B2 B1 34.96(13) . . . . ?
C10 B3 B2 B4 135.68(14) . . . . ?
C10 B3 B2 B6 98.16(15) . . . . ?
C23 N2 C14 Si02 163.24(19) . . . . ?
C23 N2 C14 N3 168.12(15) . . . . ?
C23 N2 C14 C15 -14.4(3) . . . . ?
C20 C15 C14 N2 -91.8(2) . . . . ?
C20 C15 C14 N3 85.2(2) . . . . ?
C20 C15 C16 C17 0.7(3) . . . . ?
C20 C19 C18 C17 0.1(3) . . . . ?
C34 C33 C32 C31 -0.9(3) . . . . ?
C34 C29 C30 C31 -0.3(3) . . . . ?
C9 C10 B1 B7 36.57(12) . . . . ?
C9 C10 B1 B6 98.99(14) . . . . ?
C9 C10 B1 B2 138.07(14) . . . . ?
C9 C10 B10 B8 -35.48(12) . . . . ?
C9 C10 B10 B9 -98.39(14) . . . . ?
C9 C10 B10 B3 -137.47(14) . . . . ?
C9 C10 B3 B9 0.05(17) . . . . ?
C9 C10 B3 B10 38.93(13) . . . . ?
C9 C10 B3 B4 -62.78(17) . . . . ?
C9 C10 B3 B2 -102.02(14) . . . . ?
C9 C10 B2 B1 -37.86(12) . . . . ?
C9 C10 B2 B4 63.85(16) . . . . ?
C9 C10 B2 B6 1.17(17) . . . . ?
C9 C10 B2 B3 102.88(14) . . . . ?
C9 B8 B5 B9 -99.30(15) . . . . ?
C9 B8 B5 B4 -61.92(18) . . . . ?
C9 B8 B5 B7 39.12(13) . . . . ?
C9 B8 B5 B6 1.56(19) . . . . ?
C9 B8 B9 B5 98.75(15) . . . . ?
C9 B8 B9 B10 -39.25(13) . . . . ?
C9 B8 B9 B4 61.50(18) . . . . ?
C9 B8 B9 B3 -1.85(19) . . . . ?
C9 B8 B10 C10 35.50(12) . . . . ?
C9 B8 B10 B9 134.83(15) . . . . ?
C9 B8 B10 B3 97.06(15) . . . . ?
C9 B8 B7 B5 -134.79(15) . . . . ?
C9 B8 B7 B1 -33.49(13) . . . . ?
C9 B8 B7 B6 -96.77(15) . . . . ?
C9 B1 B7 B8 33.61(13) . . . . ?
C9 B1 B7 B5 97.47(15) . . . . ?
C9 B1 B7 B6 135.39(15) . . . . ?
C9 B1 B6 B5 -1.41(18) . . . . ?
C9 B1 B6 B4 61.95(17) . . . . ?
C9 B1 B6 B7 -38.65(13) . . . . ?
C9 B1 B6 B2 99.45(14) . . . . ?
C9 B1 B2 C10 36.36(12) . . . . ?
C9 B1 B2 B4 -61.83(17) . . . . ?
C9 B1 B2 B6 -99.18(15) . . . . ?
C9 B1 B2 B3 1.72(18) . . . . ?
C9 B10 B3 C10 -36.72(12) . . . . ?
C9 B10 B3 B9 99.03(15) . . . . ?
C9 B10 B3 B4 61.88(17) . . . . ?
C9 B10 B3 B2 -2.00(18) . . . . ?
C9 B7 B6 B5 -99.58(15) . . . . ?
C9 B7 B6 B1 38.35(13) . . . . ?
C9 B7 B6 B4 -62.87(17) . . . . ?
C9 B7 B6 B2 0.77(18) . . . . ?
C5 N1 C8 Si02 -9.1(3) . . . . ?
C5 N1 C8 C9 171.00(15) . . . . ?
C5 C4 C3 C2 -1.9(3) . . . . ?
C5 C6 C1 C2 0.3(3) . . . . ?
C27 N5 C35 Si01 163.3(2) . . . . ?
C27 N5 C35 N4 165.83(17) . . . . ?
C27 N5 C35 C34 -16.3(3) . . . . ?
C16 C15 C14 N2 89.3(2) . . . . ?
C16 C15 C14 N3 -93.7(2) . . . . ?
C16 C15 C20 C19 -0.3(3) . . . . ?
C33 C34 C29 C30 -0.7(3) . . . . ?
C33 C32 C31 C30 0.0(3) . . . . ?
C4 C5 C6 C1 -2.1(3) . . . . ?
C4 C3 C2 C1 0.1(3) . . . . ?
C29 C34 C33 C32 1.3(3) . . . . ?
C29 C30 C31 C32 0.6(4) . . . . ?
C19 C18 C17 C16 0.3(3) . . . . ?
C6 C5 C4 O3 -176.70(17) . . . . ?
C6 C5 C4 C3 2.9(3) . . . . ?
C3 C2 C1 C6 0.7(3) . . . . ?
C012 N3 C14 Si02 -164.6(2) . . . . ?
C012 N3 C14 N2 -169.20(16) . . . . ?
C012 N3 C14 C15 13.3(3) . . . . ?
B8 C9 B1 C10 101.56(15) . . . . ?
B8 C9 B1 B7 -36.50(14) . . . . ?
B8 C9 B1 B6 2.56(18) . . . . ?
B8 C9 B1 B2 65.24(17) . . . . ?
B8 C9 B10 C10 -139.16(14) . . . . ?
B8 C9 B10 B9 -39.64(13) . . . . ?
B8 C9 B10 B3 -102.44(15) . . . . ?
B8 C9 B7 B5 39.85(13) . . . . ?
B8 C9 B7 B1 141.93(14) . . . . ?
B8 C9 B7 B6 102.96(16) . . . . ?
B8 B5 B9 B10 37.57(13) . . . . ?
B8 B5 B9 B4 138.39(15) . . . . ?
B8 B5 B9 B3 100.75(15) . . . . ?
B8 B5 B4 B9 -37.39(14) . . . . ?
B8 B5 B4 B6 100.54(16) . . . . ?
B8 B5 B4 B3 0.2(2) . . . . ?
B8 B5 B4 B2 62.99(19) . . . . ?
B8 B5 B7 C9 -39.06(13) . . . . ?
B8 B5 B7 B1 -100.42(15) . . . . ?
B8 B5 B7 B6 -137.97(15) . . . . ?
B8 B5 B6 B1 -0.1(2) . . . . ?
B8 B5 B6 B4 -101.30(16) . . . . ?
B8 B5 B6 B7 37.59(14) . . . . ?
B8 B5 B6 B2 -63.56(18) . . . . ?
B8 B9 B10 C10 99.79(14) . . . . ?
B8 B9 B10 C9 38.80(12) . . . . ?
B8 B9 B10 B3 138.02(15) . . . . ?
B8 B9 B4 B5 37.22(14) . . . . ?
B8 B9 B4 B6 -0.35(19) . . . . ?
B8 B9 B4 B3 -100.55(15) . . . . ?
B8 B9 B4 B2 -63.45(18) . . . . ?
B8 B9 B3 C10 1.13(19) . . . . ?
B8 B9 B3 B10 -37.52(14) . . . . ?
B8 B9 B3 B4 101.01(16) . . . . ?
B8 B9 B3 B2 63.33(18) . . . . ?
B8 B10 B3 C10 -98.03(14) . . . . ?
B8 B10 B3 B9 37.71(13) . . . . ?
B8 B10 B3 B4 0.57(18) . . . . ?
B8 B10 B3 B2 -63.31(17) . . . . ?
B8 B7 B6 B5 -37.94(14) . . . . ?
B8 B7 B6 B1 99.99(15) . . . . ?
B8 B7 B6 B4 -1.23(19) . . . . ?
B8 B7 B6 B2 62.42(18) . . . . ?
B5 B8 B9 B10 -138.00(15) . . . . ?
B5 B8 B9 B4 -37.25(14) . . . . ?
B5 B8 B9 B3 -100.60(16) . . . . ?
B5 B8 B10 C10 -61.97(17) . . . . ?
B5 B8 B10 C9 -97.47(15) . . . . ?
B5 B8 B10 B9 37.35(14) . . . . ?
B5 B8 B10 B3 -0.42(18) . . . . ?
B5 B8 B7 C9 134.79(15) . . . . ?
B5 B8 B7 B1 101.30(16) . . . . ?
B5 B8 B7 B6 38.02(14) . . . . ?
B5 B9 B10 C10 62.28(17) . . . . ?
B5 B9 B10 C9 1.29(18) . . . . ?
B5 B9 B10 B8 -37.51(14) . . . . ?
B5 B9 B10 B3 100.51(16) . . . . ?
B5 B9 B4 B6 -37.57(14) . . . . ?
B5 B9 B4 B3 -137.77(15) . . . . ?
B5 B9 B4 B2 -100.67(16) . . . . ?
B5 B9 B3 C10 -62.19(17) . . . . ?
B5 B9 B3 B10 -100.84(15) . . . . ?
B5 B9 B3 B4 37.69(14) . . . . ?
B5 B9 B3 B2 0.01(18) . . . . ?
B5 B4 B6 B1 -100.33(16) . . . . ?
B5 B4 B6 B7 -36.47(14) . . . . ?
B5 B4 B6 B2 -137.80(15) . . . . ?
B5 B4 B3 C10 61.89(18) . . . . ?
B5 B4 B3 B9 -37.53(14) . . . . ?
B5 B4 B3 B10 -0.50(19) . . . . ?
B5 B4 B3 B2 100.58(16) . . . . ?
B5 B4 B2 C10 -62.01(17) . . . . ?
B5 B4 B2 B1 0.42(19) . . . . ?
B5 B4 B2 B6 37.67(14) . . . . ?
B5 B4 B2 B3 -100.37(16) . . . . ?
B5 B7 B6 B1 137.93(15) . . . . ?
B5 B7 B6 B4 36.71(14) . . . . ?
B5 B7 B6 B2 100.35(16) . . . . ?
B5 B6 B2 C10 61.63(17) . . . . ?
B5 B6 B2 B1 100.53(16) . . . . ?
B5 B6 B2 B4 -37.65(14) . . . . ?
B5 B6 B2 B3 -0.06(19) . . . . ?
B1 C10 C9 C8 103.97(16) . . . . ?
B1 C10 C9 B8 -106.40(15) . . . . ?
B1 C10 C9 B10 -144.60(14) . . . . ?
B1 C10 C9 B7 -39.43(13) . . . . ?
B1 C10 B10 C9 32.74(13) . . . . ?
B1 C10 B10 B8 -2.74(18) . . . . ?
B1 C10 B10 B9 -65.65(16) . . . . ?
B1 C10 B10 B3 -104.74(15) . . . . ?
B1 C10 B3 B9 64.88(17) . . . . ?
B1 C10 B3 B10 103.76(15) . . . . ?
B1 C10 B3 B4 2.05(18) . . . . ?
B1 C10 B3 B2 -37.19(13) . . . . ?
B1 C10 B2 B4 101.71(15) . . . . ?
B1 C10 B2 B6 39.03(13) . . . . ?
B1 C10 B2 B3 140.74(14) . . . . ?
B1 C9 B8 B5 -2.61(18) . . . . ?
B1 C9 B8 B9 -64.87(17) . . . . ?
B1 C9 B8 B10 -104.30(15) . . . . ?
B1 C9 B8 B7 36.68(14) . . . . ?
B1 C9 B10 C10 -33.47(13) . . . . ?
B1 C9 B10 B8 105.69(15) . . . . ?
B1 C9 B10 B9 66.06(17) . . . . ?
B1 C9 B10 B3 3.25(18) . . . . ?
B1 C9 B7 B8 -141.93(14) . . . . ?
B1 C9 B7 B5 -102.08(15) . . . . ?
B1 C9 B7 B6 -38.97(13) . . . . ?
B1 B7 B6 B5 -137.93(15) . . . . ?
B1 B7 B6 B4 -101.22(15) . . . . ?
B1 B7 B6 B2 -37.58(13) . . . . ?
B1 B6 B2 C10 -38.90(13) . . . . ?
B1 B6 B2 B4 -138.18(15) . . . . ?
B1 B6 B2 B3 -100.59(15) . . . . ?
B9 B8 B5 B4 37.39(14) . . . . ?
B9 B8 B5 B7 138.42(15) . . . . ?
B9 B8 B5 B6 100.87(16) . . . . ?
B9 B8 B10 C10 -99.33(14) . . . . ?
B9 B8 B10 C9 -134.83(15) . . . . ?
B9 B8 B10 B3 -37.77(13) . . . . ?
B9 B8 B7 C9 97.78(15) . . . . ?
B9 B8 B7 B5 -37.01(14) . . . . ?
B9 B8 B7 B1 64.29(18) . . . . ?
B9 B8 B7 B6 1.01(19) . . . . ?
B9 B5 B4 B6 137.93(15) . . . . ?
B9 B5 B4 B3 37.63(14) . . . . ?
B9 B5 B4 B2 100.38(16) . . . . ?
B9 B5 B7 C9 -1.71(19) . . . . ?
B9 B5 B7 B8 37.35(14) . . . . ?
B9 B5 B7 B1 -63.07(18) . . . . ?
B9 B5 B7 B6 -100.62(16) . . . . ?
B9 B5 B6 B1 63.52(18) . . . . ?
B9 B5 B6 B4 -37.68(14) . . . . ?
B9 B5 B6 B7 101.22(16) . . . . ?
B9 B5 B6 B2 0.07(19) . . . . ?
B9 B10 B3 C10 -135.74(14) . . . . ?
B9 B10 B3 B4 -37.15(14) . . . . ?
B9 B10 B3 B2 -101.03(16) . . . . ?
B9 B4 B6 B5 37.43(14) . . . . ?
B9 B4 B6 B1 -62.90(18) . . . . ?
B9 B4 B6 B7 0.97(19) . . . . ?
B9 B4 B6 B2 -100.37(15) . . . . ?
B9 B4 B3 C10 99.42(15) . . . . ?
B9 B4 B3 B10 37.03(13) . . . . ?
B9 B4 B3 B2 138.11(15) . . . . ?
B9 B4 B2 C10 1.03(18) . . . . ?
B9 B4 B2 B1 63.47(18) . . . . ?
B9 B4 B2 B6 100.72(16) . . . . ?
B9 B4 B2 B3 -37.33(14) . . . . ?
B9 B3 B2 C10 -98.13(14) . . . . ?
B9 B3 B2 B1 -63.17(17) . . . . ?
B9 B3 B2 B4 37.56(14) . . . . ?
B9 B3 B2 B6 0.03(18) . . . . ?
B10 C10 C9 C8 -111.43(16) . . . . ?
B10 C10 C9 B8 38.20(13) . . . . ?
B10 C10 C9 B1 144.60(14) . . . . ?
B10 C10 C9 B7 105.16(15) . . . . ?
B10 C10 B1 C9 -33.07(13) . . . . ?
B10 C10 B1 B7 3.51(18) . . . . ?
B10 C10 B1 B6 65.92(16) . . . . ?
B10 C10 B1 B2 105.00(15) . . . . ?
B10 C10 B3 B9 -38.88(13) . . . . ?
B10 C10 B3 B4 -101.71(15) . . . . ?
B10 C10 B3 B2 -140.96(14) . . . . ?
B10 C10 B2 B1 -103.59(15) . . . . ?
B10 C10 B2 B4 -1.88(18) . . . . ?
B10 C10 B2 B6 -64.55(17) . . . . ?
B10 C10 B2 B3 37.16(13) . . . . ?
B10 C9 B8 B5 101.69(15) . . . . ?
B10 C9 B8 B9 39.42(13) . . . . ?
B10 C9 B8 B7 140.98(14) . . . . ?
B10 C9 B1 C10 33.17(13) . . . . ?
B10 C9 B1 B7 -104.88(15) . . . . ?
B10 C9 B1 B6 -65.82(17) . . . . ?
B10 C9 B1 B2 -3.14(18) . . . . ?
B10 C9 B7 B8 -37.19(14) . . . . ?
B10 C9 B7 B5 2.66(18) . . . . ?
B10 C9 B7 B1 104.74(15) . . . . ?
B10 C9 B7 B6 65.77(17) . . . . ?
B10 B8 B5 B9 -37.28(13) . . . . ?
B10 B8 B5 B4 0.11(19) . . . . ?
B10 B8 B5 B7 101.14(15) . . . . ?
B10 B8 B5 B6 63.59(18) . . . . ?
B10 B8 B9 B5 138.00(15) . . . . ?
B10 B8 B9 B4 100.75(15) . . . . ?
B10 B8 B9 B3 37.40(13) . . . . ?
B10 B8 B7 C9 34.74(13) . . . . ?
B10 B8 B7 B5 -100.05(16) . . . . ?
B10 B8 B7 B1 1.25(19) . . . . ?
B10 B8 B7 B6 -62.03(18) . . . . ?
B10 B9 B4 B5 100.77(16) . . . . ?
B10 B9 B4 B6 63.21(18) . . . . ?
B10 B9 B4 B3 -37.00(13) . . . . ?
B10 B9 B4 B2 0.10(19) . . . . ?
B10 B9 B3 C10 38.65(13) . . . . ?
B10 B9 B3 B4 138.53(15) . . . . ?
B10 B9 B3 B2 100.86(15) . . . . ?
B10 B3 B2 C10 -34.78(13) . . . . ?
B10 B3 B2 B1 0.19(19) . . . . ?
B10 B3 B2 B4 100.91(16) . . . . ?
B10 B3 B2 B6 63.38(17) . . . . ?
B4 B5 B9 B8 -138.39(15) . . . . ?
B4 B5 B9 B10 -100.82(15) . . . . ?
B4 B5 B9 B3 -37.64(14) . . . . ?
B4 B5 B7 C9 62.06(18) . . . . ?
B4 B5 B7 B8 101.12(16) . . . . ?
B4 B5 B7 B1 0.71(19) . . . . ?
B4 B5 B7 B6 -36.85(14) . . . . ?
B4 B5 B6 B1 101.20(16) . . . . ?
B4 B5 B6 B7 138.90(15) . . . . ?
B4 B5 B6 B2 37.75(14) . . . . ?
B4 B9 B10 C10 -1.19(18) . . . . ?
B4 B9 B10 C9 -62.18(17) . . . . ?
B4 B9 B10 B8 -100.98(16) . . . . ?
B4 B9 B10 B3 37.04(14) . . . . ?
B4 B9 B3 C10 -99.88(15) . . . . ?
B4 B9 B3 B10 -138.53(15) . . . . ?
B4 B9 B3 B2 -37.68(14) . . . . ?
B4 B6 B2 C10 99.28(15) . . . . ?
B4 B6 B2 B1 138.18(15) . . . . ?
B4 B6 B2 B3 37.59(13) . . . . ?
B4 B3 B2 C10 -135.68(14) . . . . ?
B4 B3 B2 B1 -100.72(16) . . . . ?
B4 B3 B2 B6 -37.53(14) . . . . ?
B7 C9 B8 B5 -39.29(13) . . . . ?
B7 C9 B8 B9 -101.55(16) . . . . ?
B7 C9 B8 B10 -140.98(14) . . . . ?
B7 C9 B1 C10 138.06(14) . . . . ?
B7 C9 B1 B6 39.06(13) . . . . ?
B7 C9 B1 B2 101.74(15) . . . . ?
B7 C9 B10 C10 -102.01(14) . . . . ?
B7 C9 B10 B8 37.14(14) . . . . ?
B7 C9 B10 B9 -2.49(18) . . . . ?
B7 C9 B10 B3 -65.30(17) . . . . ?
B7 B8 B5 B9 -138.42(15) . . . . ?
B7 B8 B5 B4 -101.03(16) . . . . ?
B7 B8 B5 B6 -37.55(14) . . . . ?
B7 B8 B9 B5 36.85(14) . . . . ?
B7 B8 B9 B10 -101.15(15) . . . . ?
B7 B8 B9 B4 -0.40(19) . . . . ?
B7 B8 B9 B3 -63.74(18) . . . . ?
B7 B8 B10 C10 0.84(18) . . . . ?
B7 B8 B10 C9 -34.66(13) . . . . ?
B7 B8 B10 B9 100.17(16) . . . . ?
B7 B8 B10 B3 62.40(18) . . . . ?
B7 B5 B9 B8 -37.31(14) . . . . ?
B7 B5 B9 B10 0.26(19) . . . . ?
B7 B5 B9 B4 101.08(16) . . . . ?
B7 B5 B9 B3 63.45(18) . . . . ?
B7 B5 B4 B9 -101.08(16) . . . . ?
B7 B5 B4 B6 36.86(14) . . . . ?
B7 B5 B4 B3 -63.44(19) . . . . ?
B7 B5 B4 B2 -0.7(2) . . . . ?
B7 B5 B6 B1 -37.70(14) . . . . ?
B7 B5 B6 B4 -138.90(15) . . . . ?
B7 B5 B6 B2 -101.15(15) . . . . ?
B7 B1 B6 B5 37.25(14) . . . . ?
B7 B1 B6 B4 100.60(16) . . . . ?
B7 B1 B6 B2 138.11(15) . . . . ?
B7 B1 B2 C10 98.20(14) . . . . ?
B7 B1 B2 B4 0.01(18) . . . . ?
B7 B1 B2 B6 -37.34(13) . . . . ?
B7 B1 B2 B3 63.56(17) . . . . ?
B7 B6 B2 C10 -1.20(18) . . . . ?
B7 B6 B2 B1 37.71(14) . . . . ?
B7 B6 B2 B4 -100.48(16) . . . . ?
B7 B6 B2 B3 -62.89(18) . . . . ?
B6 B5 B9 B8 -100.81(16) . . . . ?
B6 B5 B9 B10 -63.24(18) . . . . ?
B6 B5 B9 B4 37.58(14) . . . . ?
B6 B5 B9 B3 -0.05(19) . . . . ?
B6 B5 B4 B9 -137.93(15) . . . . ?
B6 B5 B4 B3 -100.30(16) . . . . ?
B6 B5 B4 B2 -37.56(14) . . . . ?
B6 B5 B7 C9 98.91(15) . . . . ?
B6 B5 B7 B8 137.97(15) . . . . ?
B6 B5 B7 B1 37.55(14) . . . . ?
B6 B1 B7 C9 -135.39(15) . . . . ?
B6 B1 B7 B8 -101.78(16) . . . . ?
B6 B1 B7 B5 -37.92(14) . . . . ?
B6 B1 B2 C10 135.54(14) . . . . ?
B6 B1 B2 B4 37.35(14) . . . . ?
B6 B1 B2 B3 100.90(16) . . . . ?
B6 B4 B3 C10 -1.42(18) . . . . ?
B6 B4 B3 B9 -100.84(16) . . . . ?
B6 B4 B3 B10 -63.81(18) . . . . ?
B6 B4 B3 B2 37.27(13) . . . . ?
B6 B4 B2 C10 -99.68(15) . . . . ?
B6 B4 B2 B1 -37.25(13) . . . . ?
B6 B4 B2 B3 -138.04(15) . . . . ?
B3 C10 C9 C8 -150.90(14) . . . . ?
B3 C10 C9 B8 -1.28(18) . . . . ?
B3 C10 C9 B1 105.13(15) . . . . ?
B3 C10 C9 B10 -39.47(13) . . . . ?
B3 C10 C9 B7 65.69(17) . . . . ?
B3 C10 B1 C9 -100.81(14) . . . . ?
B3 C10 B1 B7 -64.24(17) . . . . ?
B3 C10 B1 B6 -1.82(18) . . . . ?
B3 C10 B1 B2 37.26(14) . . . . ?
B3 C10 B10 C9 137.47(14) . . . . ?
B3 C10 B10 B8 102.00(15) . . . . ?
B3 C10 B10 B9 39.08(13) . . . . ?
B3 C10 B2 B1 -140.74(14) . . . . ?
B3 C10 B2 B4 -39.04(13) . . . . ?
B3 C10 B2 B6 -101.71(15) . . . . ?
B3 B9 B10 C10 -38.23(12) . . . . ?
B3 B9 B10 C9 -99.22(14) . . . . ?
B3 B9 B10 B8 -138.02(15) . . . . ?
B3 B9 B4 B5 137.77(15) . . . . ?
B3 B9 B4 B6 100.21(15) . . . . ?
B3 B9 B4 B2 37.10(13) . . . . ?
B3 B4 B6 B5 100.69(16) . . . . ?
B3 B4 B6 B1 0.36(19) . . . . ?
B3 B4 B6 B7 64.22(18) . . . . ?
B3 B4 B6 B2 -37.12(13) . . . . ?
B3 B4 B2 C10 38.36(13) . . . . ?
B3 B4 B2 B1 100.79(15) . . . . ?
B3 B4 B2 B6 138.04(15) . . . . ?
B2 C10 C9 C8 142.68(14) . . . . ?
B2 C10 C9 B8 -67.69(16) . . . . ?
B2 C10 C9 B1 38.71(13) . . . . ?
B2 C10 C9 B10 -105.89(14) . . . . ?
B2 C10 C9 B7 -0.73(18) . . . . ?
B2 C10 B1 C9 -138.07(14) . . . . ?
B2 C10 B1 B7 -101.49(15) . . . . ?
B2 C10 B1 B6 -39.08(13) . . . . ?
B2 C10 B10 C9 100.33(14) . . . . ?
B2 C10 B10 B8 64.86(17) . . . . ?
B2 C10 B10 B9 1.94(18) . . . . ?
B2 C10 B10 B3 -37.14(14) . . . . ?
B2 C10 B3 B9 102.07(15) . . . . ?
B2 C10 B3 B10 140.96(14) . . . . ?
B2 C10 B3 B4 39.24(13) . . . . ?
B2 B1 B7 C9 -97.91(14) . . . . ?
B2 B1 B7 B8 -64.30(17) . . . . ?
B2 B1 B7 B5 -0.44(18) . . . . ?
B2 B1 B7 B6 37.47(13) . . . . ?
B2 B1 B6 B5 -100.86(16) . . . . ?
B2 B1 B6 B4 -37.50(14) . . . . ?
B2 B1 B6 B7 -138.11(15) . . . . ?
B2 B4 B6 B5 137.80(15) . . . . ?
B2 B4 B6 B1 37.48(13) . . . . ?
B2 B4 B6 B7 101.34(15) . . . . ?
B2 B4 B3 C10 -38.69(13) . . . . ?
B2 B4 B3 B9 -138.11(15) . . . . ?
B2 B4 B3 B10 -101.08(15) . . . . ?
C7 O3 C4 C5 164.8(2) . . . . ?
C7 O3 C4 C3 -14.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_220628_ly_lr0622_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2296084'
loop_
_audit_author_name
_audit_author_address
'liu rui'
;HangZhou Normal University
China
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2023-12-27 downloaded from the CCDC.
;
_audit_creation_date             2022-07-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H73.544 B10 N6 O2 S2 Si2, C7 H8, 1(C7 H7)'
_chemical_formula_sum            'C64 H88.54 B10 N6 O2 S2 Si2'
_chemical_formula_weight         1202.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.7410(10)
_cell_length_b                   17.4714(16)
_cell_length_c                   18.7329(18)
_cell_angle_alpha                112.618(3)
_cell_angle_beta                 101.299(3)
_cell_angle_gamma                100.144(3)
_cell_volume                     3341.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9822
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      27.180
_cell_measurement_theta_min      2.231
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1075 before and 0.0800 after correction.
The Ratio of minimum to maximum transmission is 0.8168.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1281
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            72755
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.319
_diffrn_reflns_theta_min         2.231
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11670
_reflns_number_total             14869
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.512
_refine_diff_density_min         -2.102
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         14869
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.1110
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1399P)²+9.8323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2895
_refine_ls_wR_factor_ref         0.3058
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, {H32A,H32B} of C32, {H65C,H65D} of C65A, {H65A,H65B} of
  C65, {H24A,H24B} of C24, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H13D,H13E} of C13A
2. Uiso/Uaniso restraints and constraints
C12 \\sim C13 \\sim C14 \\sim C15 \\sim C13A \\sim C14A \\sim C15A: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C65 \\sim C64A \\sim C63A
\\sim C62A \\sim C61A \\sim C60A \\sim C59A \\sim C65A: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
3. Others
 Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=
 Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
 Sof(S4A)=Sof(C17A)=1-FVAR(2)
 Sof(S4)=Sof(C17)=FVAR(2)
 Sof(C64A)=Sof(C63A)=Sof(H63A)=Sof(C62A)=Sof(H62A)=Sof(C61A)=Sof(H61A)=
 Sof(C60A)=Sof(H60A)=Sof(C59A)=Sof(H59A)=Sof(C65A)=Sof(H65C)=Sof(H65D)=1-FVAR(3)
 Sof(C64)=Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=Sof(C62)=
 Sof(H62)=Sof(C63)=Sof(H63)=Sof(C65)=Sof(H65A)=Sof(H65B)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C32(H32A,H32B)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C19(H19), C20(H20), C22(H22),
 C23(H23), C27(H27), C28(H28), C30(H30), C31(H31), C41(H41), C42(H42), C43(H43),
  C44(H44), C45(H45), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
 C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C63A(H63A), C62A(H62A),
 C61A(H61A), C60A(H60A), C59A(H59A)
4.c Fitted hexagon refined as free rotating group:
 C64(C59,C60,C61,C62,C63), C64A(C63A,C62A,C61A,C60A,C59A)
4.d X=CH2 refined with riding coordinates:
 C65(H65A,H65B), C65A(H65C,H65D)
4.e Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C25(H25A,H25B,H25C),
 C33(H33A,H33B,H33C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C13(H13A,
 H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C14A(H14D,H14E,H14F),
 C15A(H15D,H15E,H15F), C58(H58A,H58B,H58C)
4.f Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3), B4(H4), B5(H5), B6(H6), B7(H7A), B8(H8A), B9(H9A),
 B10(H10A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.63024(10) 0.05481(9) 0.78954(8) 0.0375(3) Uani 1 1 d . . . . .
Si2 Si 0.46018(8) 0.17266(6) 0.78472(6) 0.0224(2) Uani 1 1 d . . . . .
S3 S 0.59830(13) 0.17723(10) 0.89312(8) 0.0533(3) Uani 1 1 d . . . . .
O1 O 0.3731(3) -0.2654(2) 0.8623(2) 0.0527(9) Uani 1 1 d . . . . .
O2 O 0.1758(3) 0.3940(2) 1.0654(2) 0.0497(9) Uani 1 1 d . . . . .
N1 N 0.6437(3) -0.0578(2) 0.7389(2) 0.0315(7) Uani 1 1 d . . . . .
N2 N 0.7479(3) 0.0404(2) 0.8579(2) 0.0312(7) Uani 1 1 d . . . . .
N3 N 0.3926(4) 0.0306(2) 0.8112(3) 0.0459(10) Uani 1 1 d . . . . .
N4 N 0.3532(4) 0.1610(2) 0.8462(2) 0.0410(9) Uani 1 1 d . . . . .
N5 N 0.4392(3) 0.28323(19) 0.79771(18) 0.0234(6) Uani 1 1 d . . . . .
N6 N 0.3377(3) 0.1603(2) 0.69660(18) 0.0256(6) Uani 1 1 d . . . . .
C1 C 0.7320(3) -0.0418(3) 0.8041(2) 0.0279(8) Uani 1 1 d . . . . .
C2 C 0.5879(4) -0.1409(3) 0.6645(3) 0.0406(10) Uani 1 1 d . . . . .
C3 C 0.4864(5) -0.1255(3) 0.6113(3) 0.0565(15) Uani 1 1 d . . . . .
H3A H 0.429020 -0.106727 0.641160 0.085 Uiso 1 1 calc R U . . .
H3B H 0.444472 -0.179138 0.562380 0.085 Uiso 1 1 calc R U . . .
H3C H 0.520873 -0.080684 0.596118 0.085 Uiso 1 1 calc R U . . .
C4 C 0.5313(5) -0.2120(4) 0.6863(4) 0.0573(14) Uani 1 1 d . . . . .
H4A H 0.595252 -0.231644 0.710326 0.086 Uiso 1 1 calc R U . . .
H4B H 0.475607 -0.260709 0.637387 0.086 Uiso 1 1 calc R U . . .
H4C H 0.486841 -0.189172 0.725201 0.086 Uiso 1 1 calc R U . . .
C5 C 0.6777(5) -0.1683(3) 0.6185(3) 0.0530(13) Uani 1 1 d . . . . .
H5A H 0.717478 -0.120632 0.608639 0.079 Uiso 1 1 calc R U . . .
H5B H 0.635131 -0.218467 0.566694 0.079 Uiso 1 1 calc R U . . .
H5C H 0.738599 -0.183555 0.650341 0.079 Uiso 1 1 calc R U . . .
C6 C 0.8007(4) -0.1027(3) 0.8136(2) 0.0299(8) Uani 1 1 d . . . . .
C7 C 0.7614(4) -0.1587(3) 0.8451(3) 0.0461(11) Uani 1 1 d . . . . .
H7 H 0.691332 -0.156988 0.863142 0.055 Uiso 1 1 calc R U . . .
C8 C 0.8246(5) -0.2178(3) 0.8503(4) 0.0554(14) Uani 1 1 d . . . . .
H8 H 0.797187 -0.256718 0.871463 0.066 Uiso 1 1 calc R U . . .
C9 C 0.9258(5) -0.2195(3) 0.8251(3) 0.0549(15) Uani 1 1 d . . . . .
H9 H 0.967590 -0.260755 0.827359 0.066 Uiso 1 1 calc R U . . .
C10 C 0.9675(5) -0.1625(4) 0.7967(3) 0.0542(14) Uani 1 1 d . . . . .
H10 H 1.039916 -0.162768 0.781330 0.065 Uiso 1 1 calc R U . . .
C11 C 0.9046(4) -0.1038(3) 0.7899(3) 0.0406(10) Uani 1 1 d . . . . .
H11 H 0.933174 -0.064791 0.769158 0.049 Uiso 1 1 calc R U . . .
C12 C 0.8329(5) 0.0906(3) 0.9422(2) 0.0394(10) Uani 1 1 d . U . . .
C16 C 0.4820(3) 0.0695(2) 0.7879(2) 0.0265(7) Uani 1 1 d . . . . .
C18 C 0.3896(4) -0.0475(3) 0.8212(3) 0.0356(9) Uani 1 1 d . . . . .
C19 C 0.2997(4) -0.1215(3) 0.7694(3) 0.0400(10) Uani 1 1 d . . . . .
H19 H 0.243462 -0.121615 0.725355 0.048 Uiso 1 1 calc R U . . .
C20 C 0.2895(4) -0.1967(3) 0.7804(3) 0.0433(11) Uani 1 1 d . . . . .
H20 H 0.226384 -0.247534 0.744754 0.052 Uiso 1 1 calc R U . . .
C21 C 0.3730(4) -0.1959(3) 0.8443(3) 0.0385(9) Uani 1 1 d . . . . .
C22 C 0.4644(4) -0.1217(3) 0.8966(3) 0.0391(10) Uani 1 1 d . . . . .
H22 H 0.521608 -0.121594 0.940206 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4721(4) -0.0477(3) 0.8850(3) 0.0383(9) Uani 1 1 d . . . . .
H23 H 0.534462 0.003402 0.921059 0.046 Uiso 1 1 calc R U . . .
C24 C 0.2716(5) -0.3410(3) 0.8166(4) 0.0610(15) Uani 1 1 d . . . . .
H24A H 0.267937 -0.365959 0.758637 0.073 Uiso 1 1 calc R U . . .
H24B H 0.195034 -0.326387 0.821844 0.073 Uiso 1 1 calc R U . . .
C25 C 0.2917(7) -0.4043(4) 0.8516(6) 0.093(3) Uani 1 1 d . . . . .
H25A H 0.229637 -0.459509 0.818834 0.139 Uiso 1 1 calc R U . . .
H25B H 0.286618 -0.381168 0.907177 0.139 Uiso 1 1 calc R U . . .
H25C H 0.371837 -0.413053 0.851410 0.139 Uiso 1 1 calc R U . . .
C26 C 0.3070(4) 0.2245(3) 0.8987(3) 0.0373(10) Uani 1 1 d . . . . .
C27 C 0.3702(4) 0.2681(3) 0.9806(3) 0.0416(10) Uani 1 1 d . . . . .
H27 H 0.444873 0.258306 0.999752 0.050 Uiso 1 1 calc R U . . .
C28 C 0.3254(4) 0.3252(3) 1.0343(3) 0.0413(10) Uani 1 1 d . . . . .
H28 H 0.369541 0.354999 1.089957 0.050 Uiso 1 1 calc R U . . .
C29 C 0.2153(4) 0.3392(3) 1.0067(3) 0.0381(9) Uani 1 1 d . . . . .
C30 C 0.1520(4) 0.2963(3) 0.9253(3) 0.0363(9) Uani 1 1 d . . . . .
H30 H 0.077467 0.306069 0.905999 0.044 Uiso 1 1 calc R U . . .
C31 C 0.1989(4) 0.2383(3) 0.8715(3) 0.0356(9) Uani 1 1 d . . . . .
H31 H 0.155218 0.208426 0.815776 0.043 Uiso 1 1 calc R U . . .
C32 C 0.0696(5) 0.4154(4) 1.0407(4) 0.0612(15) Uani 1 1 d . . . . .
H32A H 0.000932 0.362671 1.009541 0.073 Uiso 1 1 calc R U . . .
H32B H 0.080357 0.445603 1.006300 0.073 Uiso 1 1 calc R U . . .
C33 C 0.0461(7) 0.4743(5) 1.1178(5) 0.089(2) Uani 1 1 d . . . . .
H33A H -0.024714 0.493753 1.103598 0.134 Uiso 1 1 calc R U . . .
H33B H 0.116837 0.524501 1.149563 0.134 Uiso 1 1 calc R U . . .
H33C H 0.031219 0.442518 1.149779 0.134 Uiso 1 1 calc R U . . .
C35 C 0.4923(3) 0.3781(2) 0.8504(2) 0.0266(7) Uani 1 1 d . . . . .
C36 C 0.6053(4) 0.3881(3) 0.9137(2) 0.0324(8) Uani 1 1 d . . . . .
H36A H 0.583293 0.354650 0.943099 0.049 Uiso 1 1 calc R U . . .
H36B H 0.640378 0.449095 0.951721 0.049 Uiso 1 1 calc R U . . .
H36C H 0.664559 0.366777 0.886830 0.049 Uiso 1 1 calc R U . . .
C37 C 0.5232(4) 0.4287(3) 0.8020(3) 0.0373(9) Uani 1 1 d . . . . .
H37A H 0.549917 0.393097 0.757099 0.056 Uiso 1 1 calc R U . . .
H37B H 0.588102 0.481766 0.837357 0.056 Uiso 1 1 calc R U . . .
H37C H 0.451390 0.443310 0.780554 0.056 Uiso 1 1 calc R U . . .
C38 C 0.4058(4) 0.4180(3) 0.8953(2) 0.0326(8) Uani 1 1 d . . . . .
H38A H 0.328589 0.406246 0.856126 0.049 Uiso 1 1 calc R U . . .
H38B H 0.441430 0.480511 0.926017 0.049 Uiso 1 1 calc R U . . .
H38C H 0.392117 0.392668 0.932428 0.049 Uiso 1 1 calc R U . . .
C39 C 0.3508(3) 0.2454(2) 0.7280(2) 0.0253(7) Uani 1 1 d . . . . .
C40 C 0.2792(3) 0.2901(3) 0.6902(2) 0.0293(8) Uani 1 1 d . . . . .
C41 C 0.3082(4) 0.3067(3) 0.6285(3) 0.0377(9) Uani 1 1 d . . . . .
H41 H 0.374680 0.290624 0.610942 0.045 Uiso 1 1 calc R U . . .
C42 C 0.2412(5) 0.3464(4) 0.5922(3) 0.0500(12) Uani 1 1 d . . . . .
H42 H 0.261551 0.357374 0.549744 0.060 Uiso 1 1 calc R U . . .
C43 C 0.1442(5) 0.3705(3) 0.6177(3) 0.0485(12) Uani 1 1 d . . . . .
H43 H 0.098656 0.398105 0.592885 0.058 Uiso 1 1 calc R U . . .
C44 C 0.1141(4) 0.3543(3) 0.6789(3) 0.0437(11) Uani 1 1 d . . . . .
H44 H 0.047161 0.370178 0.695858 0.052 Uiso 1 1 calc R U . . .
C45 C 0.1813(4) 0.3149(3) 0.7159(3) 0.0337(9) Uani 1 1 d . . . . .
H45 H 0.161074 0.304699 0.758716 0.040 Uiso 1 1 calc R U . . .
C46 C 0.2372(4) 0.0896(3) 0.6270(2) 0.0337(9) Uani 1 1 d . . . . .
C47 C 0.1142(4) 0.1006(4) 0.6339(4) 0.069(2) Uani 1 1 d . . . . .
H47A H 0.106267 0.104047 0.686092 0.104 Uiso 1 1 calc R U . . .
H47B H 0.051038 0.051131 0.590118 0.104 Uiso 1 1 calc R U . . .
H47C H 0.105618 0.153757 0.629971 0.104 Uiso 1 1 calc R U . . .
C48 C 0.2444(4) 0.0046(3) 0.6280(3) 0.0489(12) Uani 1 1 d . . . . .
H48A H 0.325535 -0.001811 0.627681 0.073 Uiso 1 1 calc R U . . .
H48B H 0.184530 -0.042737 0.580104 0.073 Uiso 1 1 calc R U . . .
H48C H 0.227710 0.003265 0.676802 0.073 Uiso 1 1 calc R U . . .
C49 C 0.2533(6) 0.0866(4) 0.5466(3) 0.0570(14) Uani 1 1 d . . . . .
H49A H 0.253637 0.142431 0.545928 0.085 Uiso 1 1 calc R U . . .
H49B H 0.186481 0.041219 0.501744 0.085 Uiso 1 1 calc R U . . .
H49C H 0.330094 0.074162 0.540880 0.085 Uiso 1 1 calc R U . . .
C50 C 0.6855(3) 0.1173(3) 0.7344(2) 0.0262(7) Uani 1 1 d . . . . .
C51 C 0.6033(3) 0.1878(2) 0.7344(2) 0.0243(7) Uani 1 1 d . . . . .
B1 B 0.7530(4) 0.2248(3) 0.7930(3) 0.0345(10) Uani 1 1 d . . . . .
H1 H 0.779130 0.256422 0.860652 0.041 Uiso 1 1 calc R U . . .
B2 B 0.6978(4) 0.2765(3) 0.7352(3) 0.0356(10) Uani 1 1 d . . . . .
H2 H 0.688339 0.343328 0.764460 0.043 Uiso 1 1 calc R U . . .
B3 B 0.5929(4) 0.1993(3) 0.6456(3) 0.0319(9) Uani 1 1 d . . . . .
H3 H 0.513826 0.214640 0.615305 0.038 Uiso 1 1 calc R U . . .
B4 B 0.5819(4) 0.0973(3) 0.6462(2) 0.0293(9) Uani 1 1 d . . . . .
H4 H 0.495314 0.044133 0.616871 0.035 Uiso 1 1 calc R U . . .
B5 B 0.7252(4) 0.0764(3) 0.6472(3) 0.0313(9) Uani 1 1 d . . . . .
H5 H 0.733506 0.009213 0.618084 0.038 Uiso 1 1 calc R U . . .
B6 B 0.8319(4) 0.1545(3) 0.7379(3) 0.0327(10) Uani 1 1 d . . . . .
H6 H 0.910590 0.139439 0.768902 0.039 Uiso 1 1 calc R U . . .
B7 B 0.8419(5) 0.2567(4) 0.7380(3) 0.0404(11) Uani 1 1 d . . . . .
H7A H 0.928436 0.309860 0.769305 0.048 Uiso 1 1 calc R U . . .
B8 B 0.7414(5) 0.2409(4) 0.6453(4) 0.0428(12) Uani 1 1 d . . . . .
H8A H 0.761537 0.283580 0.614800 0.051 Uiso 1 1 calc R U . . .
B9 B 0.6680(5) 0.1284(4) 0.5892(3) 0.0384(11) Uani 1 1 d . . . . .
H9A H 0.638421 0.096087 0.521520 0.046 Uiso 1 1 calc R U . . .
B10 B 0.8235(5) 0.1645(4) 0.6463(3) 0.0370(11) Uani 1 1 d . . . . .
H10A H 0.897171 0.156655 0.616356 0.044 Uiso 1 1 calc R U . . .
S4 S 0.2007(4) 0.04172(19) 0.8707(3) 0.0519(12) Uani 0.641(10) 1 d . . P A 1
C13 C 0.7723(9) 0.0954(7) 1.0068(5) 0.052(3) Uani 0.544(10) 1 d . U P B 1
H13A H 0.700187 0.115304 0.997203 0.079 Uiso 0.544(10) 1 calc R U P B 1
H13B H 0.828419 0.136035 1.059752 0.079 Uiso 0.544(10) 1 calc R U P B 1
H13C H 0.748636 0.038149 1.005479 0.079 Uiso 0.544(10) 1 calc R U P B 1
C14 C 0.9457(11) 0.0540(9) 0.9580(7) 0.091(5) Uani 0.544(10) 1 d . U P B 1
H14A H 0.916943 -0.006197 0.948545 0.137 Uiso 0.544(10) 1 calc R U P B 1
H14B H 0.996387 0.088581 1.013968 0.137 Uiso 0.544(10) 1 calc R U P B 1
H14C H 0.993283 0.057173 0.921130 0.137 Uiso 0.544(10) 1 calc R U P B 1
C15 C 0.8928(9) 0.1856(6) 0.9594(6) 0.045(2) Uani 0.544(10) 1 d . U P B 1
H15A H 0.935143 0.185426 0.919226 0.068 Uiso 0.544(10) 1 calc R U P B 1
H15B H 0.950582 0.215316 1.013584 0.068 Uiso 0.544(10) 1 calc R U P B 1
H15C H 0.830178 0.215559 0.956303 0.068 Uiso 0.544(10) 1 calc R U P B 1
C17 C 0.3094(8) 0.0781(6) 0.8361(6) 0.0319(18) Uani 0.641(10) 1 d . . P A 1
S4A S 0.2590(5) 0.0675(3) 0.9180(4) 0.0361(16) Uani 0.359(10) 1 d . . P A 2
C13A C 0.7495(11) 0.1565(8) 0.9758(7) 0.052(3) Uani 0.456(10) 1 d . U P B 2
H13D H 0.846(16) 0.206(11) 0.989(10) 0.078 Uiso 0.456(10) 1 d . U P B 2
H13E H 0.678(15) 0.151(10) 0.993(10) 0.078 Uiso 0.456(10) 1 d . U P B 2
C14A C 0.8235(10) 0.0378(8) 0.9868(6) 0.046(3) Uani 0.456(10) 1 d . U P B 2
H14D H 0.738054 0.010659 0.977439 0.069 Uiso 0.456(10) 1 calc R U P B 2
H14E H 0.861277 0.074514 1.044690 0.069 Uiso 0.456(10) 1 calc R U P B 2
H14F H 0.864745 -0.007033 0.968101 0.069 Uiso 0.456(10) 1 calc R U P B 2
C15A C 0.9392(11) 0.1318(9) 0.9360(7) 0.058(4) Uani 0.456(10) 1 d . U P B 2
H15D H 0.985104 0.090159 0.916861 0.087 Uiso 0.456(10) 1 calc R U P B 2
H15E H 0.987180 0.177895 0.989140 0.087 Uiso 0.456(10) 1 calc R U P B 2
H15F H 0.921144 0.156578 0.897701 0.087 Uiso 0.456(10) 1 calc R U P B 2
C17A C 0.3507(14) 0.0940(8) 0.8680(9) 0.022(3) Uani 0.359(10) 1 d . . P A 2
C52 C 0.4849(11) 0.5563(7) 0.4259(8) 0.120(4) Uani 1 1 d . . . . .
H52 H 0.545810 0.589891 0.475991 0.145 Uiso 1 1 calc R U . . .
C53 C 0.3900(11) 0.5863(7) 0.4103(8) 0.112(3) Uani 1 1 d . . . . .
H53 H 0.384172 0.639349 0.448075 0.134 Uiso 1 1 calc R U . . .
C54 C 0.3004(12) 0.5374(7) 0.3371(7) 0.113(3) Uani 1 1 d . . . . .
H54 H 0.231497 0.556178 0.323646 0.136 Uiso 1 1 calc R U . . .
C55 C 0.3140(14) 0.4605(7) 0.2842(7) 0.130(4) Uani 1 1 d . . . . .
H55 H 0.253234 0.426409 0.234137 0.156 Uiso 1 1 calc R U . . .
C56 C 0.4133(13) 0.4324(7) 0.3026(8) 0.116(4) Uani 1 1 d . . . . .
H56 H 0.421205 0.379783 0.265440 0.139 Uiso 1 1 calc R U . . .
C57 C 0.5004(12) 0.4810(7) 0.3749(9) 0.116(4) Uani 1 1 d . . . . .
C58 C 0.6082(13) 0.4517(8) 0.3897(13) 0.199(9) Uani 1 1 d . . . . .
H58A H 0.586104 0.388538 0.362889 0.298 Uiso 1 1 calc R U . . .
H58B H 0.642717 0.471931 0.447929 0.298 Uiso 1 1 calc R U . . .
H58C H 0.667899 0.475170 0.368072 0.298 Uiso 1 1 calc R U . . .
C64 C 1.0004(12) 0.3663(9) 0.3985(9) 0.115(10) Uani 0.568(18) 1 d G . P C 1
C59 C 0.9028(14) 0.3883(9) 0.4248(10) 0.094(5) Uani 0.568(18) 1 d G U P C 1
H59 H 0.882762 0.438740 0.425102 0.112 Uiso 0.568(18) 1 calc R U P C 1
C60 C 0.8345(12) 0.3364(13) 0.4506(11) 0.107(6) Uani 0.568(18) 1 d G U P C 1
H60 H 0.767828 0.351343 0.468551 0.129 Uiso 0.568(18) 1 calc R U P C 1
C61 C 0.8638(13) 0.2625(12) 0.4502(12) 0.086(4) Uani 0.568(18) 1 d G U P C 1
H61 H 0.817179 0.227036 0.467793 0.103 Uiso 0.568(18) 1 calc R U P C 1
C62 C 0.9614(13) 0.2406(10) 0.4239(11) 0.084(5) Uani 0.568(18) 1 d G U P C 1
H62 H 0.981465 0.190125 0.423586 0.101 Uiso 0.568(18) 1 calc R U P C 1
C63 C 1.0297(10) 0.2925(10) 0.3981(10) 0.072(4) Uani 0.568(18) 1 d G U P C 1
H63 H 1.096400 0.277521 0.380137 0.087 Uiso 0.568(18) 1 calc R U P C 1
C65 C 1.0517(19) 0.4111(15) 0.3706(10) 0.137(8) Uani 0.568(18) 1 d . U P C 1
H65A H 1.023985 0.458071 0.367732 0.164 Uiso 0.568(18) 1 calc R U P C 1
H65B H 1.118806 0.398589 0.351839 0.164 Uiso 0.568(18) 1 calc R U P C 1
C64A C 0.987(2) 0.2572(15) 0.4194(17) 0.088(6) Uani 0.432(18) 1 d G U P C 2
C63A C 1.0248(18) 0.3199(17) 0.3941(14) 0.094(7) Uani 0.432(18) 1 d G U P C 2
H63A H 1.088826 0.317801 0.369896 0.113 Uiso 0.432(18) 1 calc R U P C 2
C62A C 0.969(2) 0.3858(14) 0.4043(12) 0.100(6) Uani 0.432(18) 1 d G U P C 2
H62A H 0.995091 0.428645 0.387053 0.120 Uiso 0.432(18) 1 calc R U P C 2
C61A C 0.875(2) 0.3889(15) 0.4398(15) 0.103(6) Uani 0.432(18) 1 d G U P C 2
H61A H 0.837438 0.433921 0.446718 0.123 Uiso 0.432(18) 1 calc R U P C 2
C60A C 0.8375(18) 0.3262(19) 0.4650(16) 0.098(6) Uani 0.432(18) 1 d G U P C 2
H60A H 0.773519 0.328352 0.489227 0.117 Uiso 0.432(18) 1 calc R U P C 2
C59A C 0.893(2) 0.2604(16) 0.4548(17) 0.101(6) Uani 0.432(18) 1 d G U P C 2
H59A H 0.867253 0.217507 0.472071 0.121 Uiso 0.432(18) 1 calc R U P C 2
C65A C 1.0224(14) 0.1830(10) 0.4179(10) 0.070(5) Uani 0.432(18) 1 d . U P C 2
H65C H 1.085851 0.168174 0.395707 0.084 Uiso 0.432(18) 1 calc R U P C 2
H65D H 0.982654 0.148343 0.439188 0.084 Uiso 0.432(18) 1 calc R U P C 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
Si1 S3 2.420(2) . ?
Si1 N1 1.879(4) . ?
Si1 N2 1.813(3) . ?
Si1 C1 2.299(4) . ?
Si1 C16 1.799(4) . ?
Si1 C50 1.887(4) . ?
Si2 S3 2.3019(16) . ?
Si2 N4 1.898(4) . ?
Si2 N5 1.919(3) . ?
Si2 N6 1.877(3) . ?
Si2 C16 1.886(4) . ?
Si2 C39 2.340(4) . ?
Si2 C51 2.107(4) . ?
S3 C16 2.116(4) . ?
O1 C21 1.380(5) . ?
O1 C24 1.439(6) . ?
O2 C29 1.374(5) . ?
O2 C32 1.406(7) . ?
N1 C1 1.335(5) . ?
N1 C2 1.493(6) . ?
N2 C1 1.353(5) . ?
N2 C12 1.505(5) . ?
N3 C16 1.382(5) . ?
N3 C18 1.441(5) . ?
N3 C17 1.424(9) . ?
N3 C17A 1.446(13) . ?
N4 C26 1.440(5) . ?
N4 C17 1.374(10) . ?
N4 C17A 1.378(14) . ?
N5 C35 1.499(5) . ?
N5 C39 1.335(5) . ?
N6 C39 1.340(5) . ?
N6 C46 1.504(5) . ?
C1 C6 1.486(5) . ?
C2 C3 1.529(6) . ?
C2 C4 1.537(7) . ?
C2 C5 1.518(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.381(6) . ?
C6 C11 1.378(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.364(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.360(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.503(11) . ?
C12 C14 1.595(10) . ?
C12 C15 1.562(10) . ?
C12 C13A 1.663(13) . ?
C12 C14A 1.468(11) . ?
C12 C15A 1.376(13) . ?
C18 C19 1.371(6) . ?
C18 C23 1.385(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(7) . ?
C21 C22 1.383(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(6) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.516(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.394(7) . ?
C26 C31 1.370(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(7) . ?
C29 C30 1.386(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.404(6) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.528(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 C36 1.529(5) . ?
C35 C37 1.539(6) . ?
C35 C38 1.536(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.498(5) . ?
C40 C41 1.382(6) . ?
C40 C45 1.405(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.388(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.375(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.513(6) . ?
C46 C48 1.509(7) . ?
C46 C49 1.537(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.694(5) . ?
C50 B1 1.707(6) . ?
C50 B4 1.717(5) . ?
C50 B5 1.707(6) . ?
C50 B6 1.705(6) . ?
C51 B1 1.735(6) . ?
C51 B2 1.733(6) . ?
C51 B3 1.735(6) . ?
C51 B4 1.726(5) . ?
B1 H1 1.1200 . ?
B1 B2 1.758(7) . ?
B1 B6 1.798(6) . ?
B1 B7 1.766(7) . ?
B2 H2 1.1200 . ?
B2 B3 1.737(7) . ?
B2 B7 1.781(7) . ?
B2 B8 1.769(7) . ?
B3 H3 1.1200 . ?
B3 B4 1.769(7) . ?
B3 B8 1.769(7) . ?
B3 B9 1.780(7) . ?
B4 H4 1.1200 . ?
B4 B5 1.781(6) . ?
B4 B9 1.770(7) . ?
B5 H5 1.1200 . ?
B5 B6 1.761(7) . ?
B5 B9 1.772(7) . ?
B5 B10 1.761(8) . ?
B6 H6 1.1200 . ?
B6 B7 1.767(8) . ?
B6 B10 1.776(7) . ?
B7 H7A 1.1200 . ?
B7 B8 1.789(8) . ?
B7 B10 1.787(7) . ?
B8 H8A 1.1200 . ?
B8 B9 1.781(9) . ?
B8 B10 1.783(7) . ?
B9 H9A 1.1200 . ?
B9 B10 1.785(7) . ?
B10 H10A 1.1200 . ?
S4 C17 1.676(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
S4A C17A 1.675(13) . ?
C13A H13D 1.22(17) . ?
C13A H13E 0.95(16) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C52 H52 0.9500 . ?
C52 C53 1.341(15) . ?
C52 C57 1.364(14) . ?
C53 H53 0.9500 . ?
C53 C54 1.390(15) . ?
C54 H54 0.9500 . ?
C54 C55 1.388(15) . ?
C55 H55 0.9500 . ?
C55 C56 1.376(16) . ?
C56 H56 0.9500 . ?
C56 C57 1.366(16) . ?
C57 C58 1.462(17) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C64 C59 1.3900 . ?
C64 C63 1.3900 . ?
C64 C65 1.23(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.3900 . ?
C60 H60 0.9500 . ?
C60 C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 C62 1.3900 . ?
C62 H62 0.9500 . ?
C62 C63 1.3900 . ?
C63 H63 0.9500 . ?
C65 H65A 0.9500 . ?
C65 H65B 0.9500 . ?
C64A C63A 1.3900 . ?
C64A C59A 1.3900 . ?
C64A C65A 1.42(3) . ?
C63A H63A 0.9500 . ?
C63A C62A 1.3900 . ?
C62A H62A 0.9500 . ?
C62A C61A 1.3900 . ?
C61A H61A 0.9500 . ?
C61A C60A 1.3900 . ?
C60A H60A 0.9500 . ?
C60A C59A 1.3900 . ?
C59A H59A 0.9500 . ?
C65A H65C 0.9500 . ?
C65A H65D 0.9500 . ?

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 Si1 S3 156.83(13) . . ?
N1 Si1 C1 35.52(14) . . ?
N1 Si1 C50 108.08(17) . . ?
N2 Si1 S3 95.30(12) . . ?
N2 Si1 N1 71.54(15) . . ?
N2 Si1 C1 36.02(14) . . ?
N2 Si1 C50 115.24(17) . . ?
C1 Si1 S3 128.82(11) . . ?
C16 Si1 S3 58.00(13) . . ?
C16 Si1 N1 118.51(17) . . ?
C16 Si1 N2 135.60(18) . . ?
C16 Si1 C1 137.24(17) . . ?
C16 Si1 C50 102.71(17) . . ?
C50 Si1 S3 94.70(13) . . ?
C50 Si1 C1 116.90(15) . . ?
S3 Si2 C39 148.57(11) . . ?
N4 Si2 S3 81.85(14) . . ?
N4 Si2 N5 91.67(14) . . ?
N4 Si2 C39 93.25(15) . . ?
N4 Si2 C51 169.65(17) . . ?
N5 Si2 S3 113.98(10) . . ?
N5 Si2 C39 34.80(13) . . ?
N5 Si2 C51 92.03(14) . . ?
N6 Si2 S3 174.63(12) . . ?
N6 Si2 N4 94.28(17) . . ?
N6 Si2 N5 69.71(13) . . ?
N6 Si2 C16 116.19(16) . . ?
N6 Si2 C39 34.91(13) . . ?
N6 Si2 C51 96.07(14) . . ?
C16 Si2 S3 59.73(12) . . ?
C16 Si2 N4 82.23(16) . . ?
C16 Si2 N5 171.70(15) . . ?
C16 Si2 C39 150.65(15) . . ?
C16 Si2 C51 93.06(16) . . ?
C51 Si2 S3 87.81(11) . . ?
C51 Si2 C39 95.31(14) . . ?
Si2 S3 Si1 82.78(6) . . ?
C16 S3 Si1 46.14(11) . . ?
C16 S3 Si2 50.33(11) . . ?
C21 O1 C24 117.3(4) . . ?
C29 O2 C32 118.1(4) . . ?
C1 N1 Si1 89.7(3) . . ?
C1 N1 C2 127.7(3) . . ?
C2 N1 Si1 142.5(3) . . ?
C1 N2 Si1 91.9(2) . . ?
C1 N2 C12 129.2(3) . . ?
C12 N2 Si1 138.8(3) . . ?
C16 N3 C18 123.9(3) . . ?
C16 N3 C17 116.0(5) . . ?
C16 N3 C17A 111.3(6) . . ?
C18 N3 C17A 115.6(6) . . ?
C17 N3 C18 119.6(5) . . ?
C26 N4 Si2 130.2(3) . . ?
C17 N4 Si2 114.5(4) . . ?
C17 N4 C26 115.2(5) . . ?
C17A N4 Si2 115.9(6) . . ?
C17A N4 C26 109.7(6) . . ?
C35 N5 Si2 142.4(2) . . ?
C39 N5 Si2 90.1(2) . . ?
C39 N5 C35 127.3(3) . . ?
C39 N6 Si2 91.8(2) . . ?
C39 N6 C46 128.0(3) . . ?
C46 N6 Si2 138.6(3) . . ?
N1 C1 Si1 54.8(2) . . ?
N1 C1 N2 106.8(3) . . ?
N1 C1 C6 125.8(4) . . ?
N2 C1 Si1 52.03(19) . . ?
N2 C1 C6 127.3(3) . . ?
C6 C1 Si1 178.5(3) . . ?
N1 C2 C3 106.3(4) . . ?
N1 C2 C4 110.1(4) . . ?
N1 C2 C5 112.3(4) . . ?
C3 C2 C4 108.2(4) . . ?
C5 C2 C3 109.3(4) . . ?
C5 C2 C4 110.5(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C1 121.0(4) . . ?
C11 C6 C1 119.3(4) . . ?
C11 C6 C7 119.6(4) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0(5) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(5) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.5(5) . . ?
C11 C10 H10 119.8 . . ?
C6 C11 C10 119.5(5) . . ?
C6 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
N2 C12 C14 113.5(5) . . ?
N2 C12 C15 111.7(4) . . ?
N2 C12 C13A 95.6(5) . . ?
C13 C12 N2 113.3(5) . . ?
C13 C12 C14 107.6(8) . . ?
C13 C12 C15 106.7(7) . . ?
C15 C12 C14 103.3(8) . . ?
C14A C12 N2 109.3(5) . . ?
C14A C12 C13A 102.7(7) . . ?
C15A C12 N2 107.3(6) . . ?
C15A C12 C13A 113.0(9) . . ?
C15A C12 C14A 125.0(8) . . ?
Si1 C16 Si2 115.8(2) . . ?
Si1 C16 S3 75.86(15) . . ?
Si2 C16 S3 69.95(13) . . ?
N3 C16 Si1 129.1(3) . . ?
N3 C16 Si2 112.3(3) . . ?
N3 C16 S3 106.9(3) . . ?
C19 C18 N3 119.6(4) . . ?
C19 C18 C23 119.4(4) . . ?
C23 C18 N3 121.0(4) . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.1(4) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.8(4) . . ?
C21 C20 H20 120.6 . . ?
O1 C21 C20 124.7(4) . . ?
O1 C21 C22 114.7(4) . . ?
C22 C21 C20 120.6(4) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.5(4) . . ?
C22 C23 H23 119.7 . . ?
O1 C24 H24A 110.5 . . ?
O1 C24 H24B 110.5 . . ?
O1 C24 C25 106.0(5) . . ?
H24A C24 H24B 108.7 . . ?
C25 C24 H24A 110.5 . . ?
C25 C24 H24B 110.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N4 118.4(4) . . ?
C31 C26 N4 122.0(4) . . ?
C31 C26 C27 119.4(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.7(4) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(4) . . ?
C29 C28 H28 120.0 . . ?
O2 C29 C28 115.4(4) . . ?
O2 C29 C30 124.7(4) . . ?
C30 C29 C28 119.8(4) . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.5(4) . . ?
C31 C30 H30 120.2 . . ?
C26 C31 C30 120.6(4) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
O2 C32 H32A 110.4 . . ?
O2 C32 H32B 110.4 . . ?
O2 C32 C33 106.4(5) . . ?
H32A C32 H32B 108.6 . . ?
C33 C32 H32A 110.4 . . ?
C33 C32 H32B 110.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N5 C35 C36 106.6(3) . . ?
N5 C35 C37 112.3(3) . . ?
N5 C35 C38 112.0(3) . . ?
C36 C35 C37 111.2(3) . . ?
C36 C35 C38 107.8(3) . . ?
C38 C35 C37 106.9(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N5 C39 Si2 55.10(18) . . ?
N5 C39 N6 108.4(3) . . ?
N5 C39 C40 126.2(3) . . ?
N6 C39 Si2 53.32(18) . . ?
N6 C39 C40 125.4(3) . . ?
C40 C39 Si2 178.7(3) . . ?
C41 C40 C39 120.1(3) . . ?
C41 C40 C45 119.1(4) . . ?
C45 C40 C39 120.9(4) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(4) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.2(5) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.1(4) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.1(4) . . ?
C45 C44 H44 120.0 . . ?
C40 C45 H45 119.9 . . ?
C44 C45 C40 120.2(4) . . ?
C44 C45 H45 119.9 . . ?
N6 C46 C47 111.8(3) . . ?
N6 C46 C48 108.2(3) . . ?
N6 C46 C49 110.1(4) . . ?
C47 C46 C49 110.5(5) . . ?
C48 C46 C47 108.1(5) . . ?
C48 C46 C49 108.0(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 Si1 109.3(2) . . ?
C51 C50 B1 61.4(2) . . ?
C51 C50 B4 60.8(2) . . ?
C51 C50 B5 112.1(3) . . ?
C51 C50 B6 113.2(3) . . ?
B1 C50 Si1 115.2(3) . . ?
B1 C50 B4 112.5(3) . . ?
B1 C50 B5 114.0(3) . . ?
B4 C50 Si1 114.2(3) . . ?
B5 C50 Si1 126.3(3) . . ?
B5 C50 B4 62.7(2) . . ?
B6 C50 Si1 126.7(3) . . ?
B6 C50 B1 63.6(3) . . ?
B6 C50 B4 113.9(3) . . ?
B6 C50 B5 62.1(3) . . ?
C50 C51 Si2 112.2(2) . . ?
C50 C51 B1 59.7(2) . . ?
C50 C51 B2 107.0(3) . . ?
C50 C51 B3 107.8(3) . . ?
C50 C51 B4 60.3(2) . . ?
B1 C51 Si2 121.3(2) . . ?
B2 C51 Si2 133.4(3) . . ?
B2 C51 B1 60.9(3) . . ?
B2 C51 B3 60.1(3) . . ?
B3 C51 Si2 125.7(2) . . ?
B3 C51 B1 110.0(3) . . ?
B4 C51 Si2 110.8(2) . . ?
B4 C51 B1 110.7(3) . . ?
B4 C51 B2 110.0(3) . . ?
B4 C51 B3 61.5(3) . . ?
C50 B1 C51 59.0(2) . . ?
C50 B1 H1 124.5 . . ?
C50 B1 B2 105.3(3) . . ?
C50 B1 B6 58.2(2) . . ?
C50 B1 B7 104.6(3) . . ?
C51 B1 H1 122.1 . . ?
C51 B1 B2 59.5(3) . . ?
C51 B1 B6 106.9(3) . . ?
C51 B1 B7 107.5(3) . . ?
B2 B1 H1 122.0 . . ?
B2 B1 B6 107.8(3) . . ?
B2 B1 B7 60.7(3) . . ?
B6 B1 H1 122.3 . . ?
B7 B1 H1 122.4 . . ?
B7 B1 B6 59.4(3) . . ?
C51 B2 B1 59.6(3) . . ?
C51 B2 H2 122.6 . . ?
C51 B2 B3 60.0(3) . . ?
C51 B2 B7 107.0(3) . . ?
C51 B2 B8 107.7(4) . . ?
B1 B2 H2 121.4 . . ?
B1 B2 B7 59.9(3) . . ?
B1 B2 B8 108.8(3) . . ?
B3 B2 B1 108.9(3) . . ?
B3 B2 H2 120.9 . . ?
B3 B2 B7 109.0(3) . . ?
B3 B2 B8 60.6(3) . . ?
B7 B2 H2 121.7 . . ?
B8 B2 H2 121.2 . . ?
B8 B2 B7 60.5(3) . . ?
C51 B3 B2 59.9(3) . . ?
C51 B3 H3 122.7 . . ?
C51 B3 B4 59.0(2) . . ?
C51 B3 B8 107.7(3) . . ?
C51 B3 B9 106.8(3) . . ?
B2 B3 H3 121.2 . . ?
B2 B3 B4 107.8(3) . . ?
B2 B3 B8 60.6(3) . . ?
B2 B3 B9 108.6(3) . . ?
B4 B3 H3 122.1 . . ?
B4 B3 B8 108.1(3) . . ?
B4 B3 B9 59.8(3) . . ?
B8 B3 H3 121.4 . . ?
B8 B3 B9 60.2(3) . . ?
B9 B3 H3 121.8 . . ?
C50 B4 C51 58.9(2) . . ?
C50 B4 B3 105.3(3) . . ?
C50 B4 H4 124.3 . . ?
C50 B4 B5 58.4(2) . . ?
C50 B4 B9 105.2(3) . . ?
C51 B4 B3 59.5(2) . . ?
C51 B4 H4 122.0 . . ?
C51 B4 B5 107.1(3) . . ?
C51 B4 B9 107.7(3) . . ?
B3 B4 H4 122.2 . . ?
B3 B4 B5 107.8(3) . . ?
B3 B4 B9 60.4(3) . . ?
B5 B4 H4 122.1 . . ?
B9 B4 H4 122.1 . . ?
B9 B4 B5 59.9(3) . . ?
C50 B5 B4 58.9(2) . . ?
C50 B5 H5 124.2 . . ?
C50 B5 B6 58.9(2) . . ?
C50 B5 B9 105.5(3) . . ?
C50 B5 B10 105.8(3) . . ?
B4 B5 H5 121.6 . . ?
B6 B5 B4 108.2(3) . . ?
B6 B5 H5 121.0 . . ?
B6 B5 B9 109.1(4) . . ?
B6 B5 B10 60.6(3) . . ?
B9 B5 B4 59.7(3) . . ?
B9 B5 H5 121.8 . . ?
B10 B5 B4 108.3(3) . . ?
B10 B5 H5 121.7 . . ?
B10 B5 B9 60.7(3) . . ?
C50 B6 B1 58.2(2) . . ?
C50 B6 B5 59.0(2) . . ?
C50 B6 H6 124.5 . . ?
C50 B6 B7 104.7(3) . . ?
C50 B6 B10 105.2(3) . . ?
B1 B6 H6 122.3 . . ?
B5 B6 B1 107.2(3) . . ?
B5 B6 H6 121.8 . . ?
B5 B6 B7 107.9(3) . . ?
B5 B6 B10 59.7(3) . . ?
B7 B6 B1 59.4(3) . . ?
B7 B6 H6 122.3 . . ?
B7 B6 B10 60.6(3) . . ?
B10 B6 B1 107.6(3) . . ?
B10 B6 H6 122.1 . . ?
B1 B7 B2 59.4(3) . . ?
B1 B7 B6 61.2(3) . . ?
B1 B7 H7A 121.4 . . ?
B1 B7 B8 107.5(3) . . ?
B1 B7 B10 108.5(4) . . ?
B2 B7 H7A 122.4 . . ?
B2 B7 B8 59.4(3) . . ?
B2 B7 B10 107.2(4) . . ?
B6 B7 B2 108.1(3) . . ?
B6 B7 H7A 121.2 . . ?
B6 B7 B8 108.0(4) . . ?
B6 B7 B10 60.0(3) . . ?
B8 B7 H7A 122.2 . . ?
B10 B7 H7A 121.8 . . ?
B10 B7 B8 59.8(3) . . ?
B2 B8 B7 60.1(3) . . ?
B2 B8 H8A 122.3 . . ?
B2 B8 B9 107.1(4) . . ?
B2 B8 B10 107.9(4) . . ?
B3 B8 B2 58.8(3) . . ?
B3 B8 B7 107.2(3) . . ?
B3 B8 H8A 122.2 . . ?
B3 B8 B9 60.2(3) . . ?
B3 B8 B10 108.1(4) . . ?
B7 B8 H8A 121.9 . . ?
B9 B8 B7 107.7(4) . . ?
B9 B8 H8A 121.9 . . ?
B9 B8 B10 60.1(3) . . ?
B10 B8 B7 60.0(3) . . ?
B10 B8 H8A 121.4 . . ?
B3 B9 B8 59.6(3) . . ?
B3 B9 H9A 122.0 . . ?
B3 B9 B10 107.5(4) . . ?
B4 B9 B3 59.8(3) . . ?
B4 B9 B5 60.4(3) . . ?
B4 B9 B8 107.5(3) . . ?
B4 B9 H9A 121.7 . . ?
B4 B9 B10 107.8(3) . . ?
B5 B9 B3 107.7(3) . . ?
B5 B9 B8 107.2(3) . . ?
B5 B9 H9A 122.0 . . ?
B5 B9 B10 59.3(3) . . ?
B8 B9 H9A 122.2 . . ?
B8 B9 B10 60.0(3) . . ?
B10 B9 H9A 122.0 . . ?
B5 B10 B6 59.7(3) . . ?
B5 B10 B7 107.0(3) . . ?
B5 B10 B8 107.7(3) . . ?
B5 B10 B9 60.0(3) . . ?
B5 B10 H10A 122.2 . . ?
B6 B10 B7 59.4(3) . . ?
B6 B10 B8 107.9(3) . . ?
B6 B10 B9 107.8(3) . . ?
B6 B10 H10A 121.9 . . ?
B7 B10 H10A 122.2 . . ?
B8 B10 B7 60.2(3) . . ?
B8 B10 B9 59.9(3) . . ?
B8 B10 H10A 121.7 . . ?
B9 B10 B7 107.6(3) . . ?
B9 B10 H10A 121.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C17 S4 121.5(6) . . ?
N4 C17 N3 108.8(6) . . ?
N4 C17 S4 127.6(6) . . ?
C12 C13A H13D 77(8) . . ?
C12 C13A H13E 134(10) . . ?
H13D C13A H13E 144(10) . . ?
C12 C14A H14D 109.5 . . ?
C12 C14A H14E 109.5 . . ?
C12 C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C12 C15A H15D 109.5 . . ?
C12 C15A H15E 109.5 . . ?
C12 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
N3 C17A S4A 122.2(8) . . ?
N4 C17A N3 107.3(9) . . ?
N4 C17A S4A 124.8(9) . . ?
C53 C52 H52 117.7 . . ?
C53 C52 C57 124.7(14) . . ?
C57 C52 H52 117.7 . . ?
C52 C53 H53 121.0 . . ?
C52 C53 C54 118.0(11) . . ?
C54 C53 H53 121.0 . . ?
C53 C54 H54 120.8 . . ?
C55 C54 C53 118.4(12) . . ?
C55 C54 H54 120.8 . . ?
C54 C55 H55 119.2 . . ?
C56 C55 C54 121.6(13) . . ?
C56 C55 H55 119.2 . . ?
C55 C56 H56 120.3 . . ?
C57 C56 C55 119.4(11) . . ?
C57 C56 H56 120.3 . . ?
C52 C57 C56 117.9(12) . . ?
C52 C57 C58 124.4(15) . . ?
C56 C57 C58 117.5(13) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C59 C64 C63 120.0 . . ?
C65 C64 C59 117.0(16) . . ?
C65 C64 C63 122.8(16) . . ?
C64 C59 H59 120.0 . . ?
C60 C59 C64 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C65 H65A 120.0 . . ?
C64 C65 H65B 120.0 . . ?
H65A C65 H65B 120.0 . . ?
C63A C64A C59A 120.0 . . ?
C63A C64A C65A 134(2) . . ?
C59A C64A C65A 106(2) . . ?
C64A C63A H63A 120.0 . . ?
C62A C63A C64A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C63A C62A C61A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C62A C61A C60A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C59A C60A C61A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C64A C59A H59A 120.0 . . ?
C60A C59A C64A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C64A C65A H65C 120.0 . . ?
C64A C65A H65D 120.0 . . ?
H65C C65A H65D 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 N1 C1 N2 0.2(3) . . . . ?
Si1 N1 C1 C6 -178.3(4) . . . . ?
Si1 N1 C2 C3 2.4(7) . . . . ?
Si1 N1 C2 C4 -114.7(5) . . . . ?
Si1 N1 C2 C5 121.8(5) . . . . ?
Si1 N2 C1 N1 -0.2(3) . . . . ?
Si1 N2 C1 C6 178.3(4) . . . . ?
Si1 N2 C12 C13 76.3(7) . . . . ?
Si1 N2 C12 C14 -160.6(8) . . . . ?
Si1 N2 C12 C15 -44.2(7) . . . . ?
Si1 N2 C12 C13A 23.6(7) . . . . ?
Si1 N2 C12 C14A 129.2(6) . . . . ?
Si1 N2 C12 C15A -92.6(9) . . . . ?
Si1 C50 C51 Si2 -5.5(3) . . . . ?
Si1 C50 C51 B1 108.8(3) . . . . ?
Si1 C50 C51 B2 148.7(3) . . . . ?
Si1 C50 C51 B3 -148.0(3) . . . . ?
Si1 C50 C51 B4 -107.6(3) . . . . ?
Si1 C50 B1 C51 -99.2(3) . . . . ?
Si1 C50 B1 B2 -138.0(3) . . . . ?
Si1 C50 B1 B6 120.3(3) . . . . ?
Si1 C50 B1 B7 158.9(3) . . . . ?
Si1 C50 B4 C51 99.4(3) . . . . ?
Si1 C50 B4 B3 138.3(3) . . . . ?
Si1 C50 B4 B5 -119.9(3) . . . . ?
Si1 C50 B4 B9 -158.8(3) . . . . ?
Si1 C50 B5 B4 101.1(3) . . . . ?
Si1 C50 B5 B6 -116.8(3) . . . . ?
Si1 C50 B5 B9 140.0(3) . . . . ?
Si1 C50 B5 B10 -156.7(3) . . . . ?
Si1 C50 B6 B1 -102.8(4) . . . . ?
Si1 C50 B6 B5 116.2(4) . . . . ?
Si1 C50 B6 B7 -141.5(3) . . . . ?
Si1 C50 B6 B10 155.6(3) . . . . ?
Si2 N4 C26 C27 -91.8(5) . . . . ?
Si2 N4 C26 C31 93.1(5) . . . . ?
Si2 N4 C17 N3 25.1(8) . . . . ?
Si2 N4 C17 S4 -171.5(5) . . . . ?
Si2 N4 C17A N3 -23.1(12) . . . . ?
Si2 N4 C17A S4A -176.7(7) . . . . ?
Si2 N5 C35 C36 2.9(5) . . . . ?
Si2 N5 C35 C37 124.9(4) . . . . ?
Si2 N5 C35 C38 -114.8(4) . . . . ?
Si2 N5 C39 N6 -0.9(3) . . . . ?
Si2 N5 C39 C40 -180.0(3) . . . . ?
Si2 N6 C39 N5 0.9(3) . . . . ?
Si2 N6 C39 C40 -180.0(3) . . . . ?
Si2 N6 C46 C47 114.6(5) . . . . ?
Si2 N6 C46 C48 -4.3(6) . . . . ?
Si2 N6 C46 C49 -122.2(4) . . . . ?
Si2 C51 B1 C50 99.0(3) . . . . ?
Si2 C51 B1 B2 -125.6(3) . . . . ?
Si2 C51 B1 B6 133.3(3) . . . . ?
Si2 C51 B1 B7 -164.1(3) . . . . ?
Si2 C51 B2 B1 107.0(4) . . . . ?
Si2 C51 B2 B3 -112.5(4) . . . . ?
Si2 C51 B2 B7 145.1(3) . . . . ?
Si2 C51 B2 B8 -151.2(3) . . . . ?
Si2 C51 B3 B2 124.3(3) . . . . ?
Si2 C51 B3 B4 -96.1(3) . . . . ?
Si2 C51 B3 B8 163.0(3) . . . . ?
Si2 C51 B3 B9 -133.6(3) . . . . ?
Si2 C51 B4 C50 -104.4(3) . . . . ?
Si2 C51 B4 B3 120.2(3) . . . . ?
Si2 C51 B4 B5 -138.8(3) . . . . ?
Si2 C51 B4 B9 158.1(2) . . . . ?
S3 Si1 N1 C1 -57.9(4) . . . . ?
S3 Si1 N1 C2 117.5(5) . . . . ?
S3 Si1 N2 C1 160.6(2) . . . . ?
S3 Si1 N2 C12 -17.2(5) . . . . ?
S3 Si1 C16 Si2 59.01(16) . . . . ?
S3 Si1 C16 N3 -100.5(4) . . . . ?
S3 Si1 C50 C51 -38.9(2) . . . . ?
S3 Si1 C50 B1 27.7(3) . . . . ?
S3 Si1 C50 B4 -104.7(2) . . . . ?
S3 Si1 C50 B5 -177.6(3) . . . . ?
S3 Si1 C50 B6 102.5(3) . . . . ?
S3 Si2 N4 C26 99.2(4) . . . . ?
S3 Si2 N4 C17 -83.9(5) . . . . ?
S3 Si2 N4 C17A -55.3(8) . . . . ?
S3 Si2 C16 Si1 -62.24(18) . . . . ?
S3 Si2 C16 N3 100.7(3) . . . . ?
O1 C21 C22 C23 -179.1(4) . . . . ?
O2 C29 C30 C31 -176.7(4) . . . . ?
N1 Si1 N2 C1 0.1(2) . . . . ?
N1 Si1 N2 C12 -177.7(5) . . . . ?
N1 Si1 C16 Si2 -147.58(19) . . . . ?
N1 Si1 C16 S3 153.41(15) . . . . ?
N1 Si1 C16 N3 52.9(4) . . . . ?
N1 Si1 C50 C51 145.4(2) . . . . ?
N1 Si1 C50 B1 -148.0(3) . . . . ?
N1 Si1 C50 B4 79.5(3) . . . . ?
N1 Si1 C50 B5 6.6(3) . . . . ?
N1 Si1 C50 B6 -73.2(4) . . . . ?
N1 C1 C6 C7 -90.0(5) . . . . ?
N1 C1 C6 C11 89.4(5) . . . . ?
N2 Si1 N1 C1 -0.1(2) . . . . ?
N2 Si1 N1 C2 175.3(5) . . . . ?
N2 Si1 C16 Si2 120.2(2) . . . . ?
N2 Si1 C16 S3 61.1(3) . . . . ?
N2 Si1 C16 N3 -39.4(5) . . . . ?
N2 Si1 C50 C51 -137.0(2) . . . . ?
N2 Si1 C50 B1 -70.4(3) . . . . ?
N2 Si1 C50 B4 157.2(2) . . . . ?
N2 Si1 C50 B5 84.3(3) . . . . ?
N2 Si1 C50 B6 4.4(4) . . . . ?
N2 C1 C6 C7 91.8(6) . . . . ?
N2 C1 C6 C11 -88.8(5) . . . . ?
N3 C18 C19 C20 -175.9(4) . . . . ?
N3 C18 C23 C22 176.5(4) . . . . ?
N4 Si2 N6 C39 89.5(2) . . . . ?
N4 Si2 N6 C46 -75.6(4) . . . . ?
N4 Si2 C16 Si1 -147.3(2) . . . . ?
N4 Si2 C16 S3 -85.07(16) . . . . ?
N4 Si2 C16 N3 15.6(3) . . . . ?
N4 C26 C27 C28 -175.7(4) . . . . ?
N4 C26 C31 C30 175.5(4) . . . . ?
N5 Si2 N4 C26 -14.8(5) . . . . ?
N5 Si2 N4 C17 162.1(5) . . . . ?
N5 Si2 N4 C17A -169.2(8) . . . . ?
N5 Si2 N6 C39 -0.7(2) . . . . ?
N5 Si2 N6 C46 -165.8(4) . . . . ?
N5 C39 C40 C41 99.5(5) . . . . ?
N5 C39 C40 C45 -81.1(5) . . . . ?
N6 Si2 N4 C26 -84.5(5) . . . . ?
N6 Si2 N4 C17 92.3(5) . . . . ?
N6 Si2 N4 C17A 121.0(8) . . . . ?
N6 Si2 C16 Si1 121.7(2) . . . . ?
N6 Si2 C16 S3 -176.04(13) . . . . ?
N6 Si2 C16 N3 -75.3(3) . . . . ?
N6 C39 C40 C41 -79.4(5) . . . . ?
N6 C39 C40 C45 100.0(5) . . . . ?
C1 Si1 N1 C2 175.5(6) . . . . ?
C1 Si1 N2 C12 -177.8(6) . . . . ?
C1 Si1 C16 Si2 173.40(17) . . . . ?
C1 Si1 C16 S3 114.4(2) . . . . ?
C1 Si1 C16 N3 13.9(5) . . . . ?
C1 Si1 C50 C51 -177.2(2) . . . . ?
C1 Si1 C50 B1 -110.6(3) . . . . ?
C1 Si1 C50 B4 116.9(3) . . . . ?
C1 Si1 C50 B5 44.0(4) . . . . ?
C1 Si1 C50 B6 -35.8(4) . . . . ?
C1 N1 C2 C3 176.6(4) . . . . ?
C1 N1 C2 C4 59.6(6) . . . . ?
C1 N1 C2 C5 -64.0(6) . . . . ?
C1 N2 C12 C13 -100.9(7) . . . . ?
C1 N2 C12 C14 22.2(10) . . . . ?
C1 N2 C12 C15 138.6(6) . . . . ?
C1 N2 C12 C13A -153.6(6) . . . . ?
C1 N2 C12 C14A -48.0(8) . . . . ?
C1 N2 C12 C15A 90.2(9) . . . . ?
C1 C6 C7 C8 177.3(4) . . . . ?
C1 C6 C11 C10 -178.2(4) . . . . ?
C2 N1 C1 Si1 -176.5(5) . . . . ?
C2 N1 C1 N2 -176.4(4) . . . . ?
C2 N1 C1 C6 5.2(7) . . . . ?
C6 C7 C8 C9 0.6(8) . . . . ?
C7 C6 C11 C10 1.2(7) . . . . ?
C7 C8 C9 C10 1.7(8) . . . . ?
C8 C9 C10 C11 -2.6(8) . . . . ?
C9 C10 C11 C6 1.1(8) . . . . ?
C11 C6 C7 C8 -2.0(7) . . . . ?
C12 N2 C1 Si1 178.1(5) . . . . ?
C12 N2 C1 N1 178.0(4) . . . . ?
C12 N2 C1 C6 -3.6(7) . . . . ?
C16 Si1 N1 C1 -132.6(3) . . . . ?
C16 Si1 N1 C2 42.8(6) . . . . ?
C16 Si1 N2 C1 112.3(3) . . . . ?
C16 Si1 N2 C12 -65.5(5) . . . . ?
C16 Si1 C50 C51 19.3(3) . . . . ?
C16 Si1 C50 B1 86.0(3) . . . . ?
C16 Si1 C50 B4 -46.5(3) . . . . ?
C16 Si1 C50 B5 -119.4(3) . . . . ?
C16 Si1 C50 B6 160.7(3) . . . . ?
C16 Si2 N4 C26 159.6(5) . . . . ?
C16 Si2 N4 C17 -23.6(5) . . . . ?
C16 Si2 N4 C17A 5.1(8) . . . . ?
C16 Si2 N6 C39 173.0(2) . . . . ?
C16 Si2 N6 C46 7.8(4) . . . . ?
C16 N3 C18 C19 -112.8(5) . . . . ?
C16 N3 C18 C23 70.8(6) . . . . ?
C16 N3 C17 N4 -12.0(9) . . . . ?
C16 N3 C17 S4 -176.7(5) . . . . ?
C16 N3 C17A N4 35.3(12) . . . . ?
C16 N3 C17A S4A -170.2(8) . . . . ?
C18 N3 C16 Si1 -17.8(7) . . . . ?
C18 N3 C16 Si2 -177.9(4) . . . . ?
C18 N3 C16 S3 -103.1(5) . . . . ?
C18 N3 C17 N4 160.2(5) . . . . ?
C18 N3 C17 S4 -4.5(10) . . . . ?
C18 N3 C17A N4 -176.4(7) . . . . ?
C18 N3 C17A S4A -21.9(14) . . . . ?
C18 C19 C20 C21 -0.8(7) . . . . ?
C19 C18 C23 C22 0.1(7) . . . . ?
C19 C20 C21 O1 179.7(5) . . . . ?
C19 C20 C21 C22 0.4(7) . . . . ?
C20 C21 C22 C23 0.2(7) . . . . ?
C21 O1 C24 C25 -177.0(6) . . . . ?
C21 C22 C23 C18 -0.4(7) . . . . ?
C23 C18 C19 C20 0.6(7) . . . . ?
C24 O1 C21 C20 -7.0(8) . . . . ?
C24 O1 C21 C22 172.3(5) . . . . ?
C26 N4 C17 N3 -157.5(5) . . . . ?
C26 N4 C17 S4 5.9(10) . . . . ?
C26 N4 C17A N3 177.4(7) . . . . ?
C26 N4 C17A S4A 23.7(13) . . . . ?
C26 C27 C28 C29 0.6(7) . . . . ?
C27 C26 C31 C30 0.5(6) . . . . ?
C27 C28 C29 O2 177.0(4) . . . . ?
C27 C28 C29 C30 -0.8(7) . . . . ?
C28 C29 C30 C31 0.8(7) . . . . ?
C29 O2 C32 C33 178.4(5) . . . . ?
C29 C30 C31 C26 -0.7(7) . . . . ?
C31 C26 C27 C28 -0.4(7) . . . . ?
C32 O2 C29 C28 175.6(5) . . . . ?
C32 O2 C29 C30 -6.8(7) . . . . ?
C35 N5 C39 Si2 175.4(4) . . . . ?
C35 N5 C39 N6 174.4(3) . . . . ?
C35 N5 C39 C40 -4.6(6) . . . . ?
C39 Si2 N4 C26 -49.6(5) . . . . ?
C39 Si2 N4 C17 127.3(5) . . . . ?
C39 Si2 N4 C17A 156.0(8) . . . . ?
C39 Si2 N6 C46 -165.2(5) . . . . ?
C39 Si2 C16 Si1 129.9(3) . . . . ?
C39 Si2 C16 S3 -167.8(3) . . . . ?
C39 Si2 C16 N3 -67.1(5) . . . . ?
C39 N5 C35 C36 -169.5(3) . . . . ?
C39 N5 C35 C37 -47.5(5) . . . . ?
C39 N5 C35 C38 72.8(5) . . . . ?
C39 N6 C46 C47 -46.5(6) . . . . ?
C39 N6 C46 C48 -165.4(4) . . . . ?
C39 N6 C46 C49 76.8(5) . . . . ?
C39 C40 C41 C42 178.8(4) . . . . ?
C39 C40 C45 C44 -178.4(4) . . . . ?
C40 C41 C42 C43 0.3(8) . . . . ?
C41 C40 C45 C44 0.9(6) . . . . ?
C41 C42 C43 C44 -0.4(8) . . . . ?
C42 C43 C44 C45 0.7(8) . . . . ?
C43 C44 C45 C40 -1.0(7) . . . . ?
C45 C40 C41 C42 -0.6(7) . . . . ?
C46 N6 C39 Si2 167.6(4) . . . . ?
C46 N6 C39 N5 168.5(3) . . . . ?
C46 N6 C39 C40 -12.4(6) . . . . ?
C50 Si1 N1 C1 111.2(3) . . . . ?
C50 Si1 N1 C2 -73.3(5) . . . . ?
C50 Si1 N2 C1 -101.7(3) . . . . ?
C50 Si1 N2 C12 80.5(5) . . . . ?
C50 Si1 C16 Si2 -28.6(2) . . . . ?
C50 Si1 C16 S3 -87.61(16) . . . . ?
C50 Si1 C16 N3 171.9(4) . . . . ?
C50 C51 B1 B2 135.4(3) . . . . ?
C50 C51 B1 B6 34.3(3) . . . . ?
C50 C51 B1 B7 96.8(3) . . . . ?
C50 C51 B2 B1 -39.3(3) . . . . ?
C50 C51 B2 B3 101.2(3) . . . . ?
C50 C51 B2 B7 -1.3(4) . . . . ?
C50 C51 B2 B8 62.4(4) . . . . ?
C50 C51 B3 B2 -99.7(3) . . . . ?
C50 C51 B3 B4 39.9(3) . . . . ?
C50 C51 B3 B8 -61.0(4) . . . . ?
C50 C51 B3 B9 2.4(4) . . . . ?
C50 C51 B4 B3 -135.4(3) . . . . ?
C50 C51 B4 B5 -34.4(3) . . . . ?
C50 C51 B4 B9 -97.5(3) . . . . ?
C50 B1 B2 C51 38.6(3) . . . . ?
C50 B1 B2 B3 3.0(4) . . . . ?
C50 B1 B2 B7 -98.5(3) . . . . ?
C50 B1 B2 B8 -61.4(4) . . . . ?
C50 B1 B6 B5 34.4(3) . . . . ?
C50 B1 B6 B7 135.4(3) . . . . ?
C50 B1 B6 B10 97.3(4) . . . . ?
C50 B1 B7 B2 99.5(3) . . . . ?
C50 B1 B7 B6 -38.1(3) . . . . ?
C50 B1 B7 B8 63.3(4) . . . . ?
C50 B1 B7 B10 0.0(4) . . . . ?
C50 B4 B5 B6 -33.6(3) . . . . ?
C50 B4 B5 B9 -135.5(4) . . . . ?
C50 B4 B5 B10 -97.8(3) . . . . ?
C50 B4 B9 B3 -99.2(3) . . . . ?
C50 B4 B9 B5 38.2(3) . . . . ?
C50 B4 B9 B8 -62.1(4) . . . . ?
C50 B4 B9 B10 1.2(4) . . . . ?
C50 B5 B6 B1 -34.1(3) . . . . ?
C50 B5 B6 B7 -96.7(3) . . . . ?
C50 B5 B6 B10 -134.8(3) . . . . ?
C50 B5 B9 B3 -0.6(5) . . . . ?
C50 B5 B9 B4 -38.5(3) . . . . ?
C50 B5 B9 B8 62.1(4) . . . . ?
C50 B5 B9 B10 99.7(4) . . . . ?
C50 B5 B10 B6 39.1(3) . . . . ?
C50 B5 B10 B7 1.7(4) . . . . ?
C50 B5 B10 B8 -61.6(4) . . . . ?
C50 B5 B10 B9 -99.2(3) . . . . ?
C50 B6 B7 B1 38.1(3) . . . . ?
C50 B6 B7 B2 0.4(4) . . . . ?
C50 B6 B7 B8 -62.4(4) . . . . ?
C50 B6 B7 B10 -99.4(3) . . . . ?
C50 B6 B10 B5 -39.0(3) . . . . ?
C50 B6 B10 B7 98.5(3) . . . . ?
C50 B6 B10 B8 61.4(5) . . . . ?
C50 B6 B10 B9 -1.8(5) . . . . ?
C51 Si2 N4 C26 96.1(9) . . . . ?
C51 Si2 N4 C17 -87.0(10) . . . . ?
C51 Si2 N4 C17A -58.3(12) . . . . ?
C51 Si2 N6 C39 -90.6(2) . . . . ?
C51 Si2 N6 C46 104.2(4) . . . . ?
C51 Si2 C16 Si1 23.4(2) . . . . ?
C51 Si2 C16 S3 85.67(13) . . . . ?
C51 Si2 C16 N3 -173.6(3) . . . . ?
C51 C50 B1 B2 -38.8(3) . . . . ?
C51 C50 B1 B6 -140.6(3) . . . . ?
C51 C50 B1 B7 -101.9(3) . . . . ?
C51 C50 B4 B3 38.9(3) . . . . ?
C51 C50 B4 B5 140.6(3) . . . . ?
C51 C50 B4 B9 101.7(3) . . . . ?
C51 C50 B5 B4 -36.7(3) . . . . ?
C51 C50 B5 B6 105.5(3) . . . . ?
C51 C50 B5 B9 2.2(4) . . . . ?
C51 C50 B5 B10 65.5(4) . . . . ?
C51 C50 B6 B1 37.3(3) . . . . ?
C51 C50 B6 B5 -103.6(3) . . . . ?
C51 C50 B6 B7 -1.3(4) . . . . ?
C51 C50 B6 B10 -64.3(4) . . . . ?
C51 B1 B2 B3 -35.6(3) . . . . ?
C51 B1 B2 B7 -137.1(3) . . . . ?
C51 B1 B2 B8 -100.0(4) . . . . ?
C51 B1 B6 C50 -34.7(3) . . . . ?
C51 B1 B6 B5 -0.3(4) . . . . ?
C51 B1 B6 B7 100.8(4) . . . . ?
C51 B1 B6 B10 62.6(4) . . . . ?
C51 B1 B7 B2 38.0(3) . . . . ?
C51 B1 B7 B6 -99.6(3) . . . . ?
C51 B1 B7 B8 1.7(5) . . . . ?
C51 B1 B7 B10 -61.5(4) . . . . ?
C51 B2 B3 B4 -35.8(3) . . . . ?
C51 B2 B3 B8 -136.8(3) . . . . ?
C51 B2 B3 B9 -99.1(3) . . . . ?
C51 B2 B7 B1 -37.9(3) . . . . ?
C51 B2 B7 B6 0.5(5) . . . . ?
C51 B2 B7 B8 101.1(4) . . . . ?
C51 B2 B7 B10 63.8(4) . . . . ?
C51 B2 B8 B3 38.5(3) . . . . ?
C51 B2 B8 B7 -99.9(4) . . . . ?
C51 B2 B8 B9 1.1(4) . . . . ?
C51 B2 B8 B10 -62.3(5) . . . . ?
C51 B3 B4 C50 -38.6(3) . . . . ?
C51 B3 B4 B5 -99.7(3) . . . . ?
C51 B3 B4 B9 -137.7(3) . . . . ?
C51 B3 B8 B2 -38.4(3) . . . . ?
C51 B3 B8 B7 -1.3(5) . . . . ?
C51 B3 B8 B9 99.7(3) . . . . ?
C51 B3 B8 B10 62.0(4) . . . . ?
C51 B3 B9 B4 37.1(3) . . . . ?
C51 B3 B9 B5 -1.1(5) . . . . ?
C51 B3 B9 B8 -101.1(4) . . . . ?
C51 B3 B9 B10 -63.7(4) . . . . ?
C51 B4 B5 C50 34.6(3) . . . . ?
C51 B4 B5 B6 1.0(4) . . . . ?
C51 B4 B5 B9 -100.9(4) . . . . ?
C51 B4 B5 B10 -63.1(4) . . . . ?
C51 B4 B9 B3 -37.5(3) . . . . ?
C51 B4 B9 B5 99.8(3) . . . . ?
C51 B4 B9 B8 -0.4(4) . . . . ?
C51 B4 B9 B10 62.8(4) . . . . ?
B1 C50 C51 Si2 -114.3(3) . . . . ?
B1 C50 C51 B2 39.9(3) . . . . ?
B1 C50 C51 B3 103.2(3) . . . . ?
B1 C50 C51 B4 143.6(3) . . . . ?
B1 C50 B4 C51 -34.3(3) . . . . ?
B1 C50 B4 B3 4.6(4) . . . . ?
B1 C50 B4 B5 106.4(3) . . . . ?
B1 C50 B4 B9 67.4(4) . . . . ?
B1 C50 B5 B4 -104.0(3) . . . . ?
B1 C50 B5 B6 38.1(3) . . . . ?
B1 C50 B5 B9 -65.1(4) . . . . ?
B1 C50 B5 B10 -1.8(4) . . . . ?
B1 C50 B6 B5 -141.0(3) . . . . ?
B1 C50 B6 B7 -38.7(3) . . . . ?
B1 C50 B6 B10 -101.6(4) . . . . ?
B1 C51 B2 B3 140.5(3) . . . . ?
B1 C51 B2 B7 38.0(3) . . . . ?
B1 C51 B2 B8 101.8(4) . . . . ?
B1 C51 B3 B2 -36.3(3) . . . . ?
B1 C51 B3 B4 103.3(3) . . . . ?
B1 C51 B3 B8 2.5(4) . . . . ?
B1 C51 B3 B9 65.9(4) . . . . ?
B1 C51 B4 C50 33.2(3) . . . . ?
B1 C51 B4 B3 -102.2(3) . . . . ?
B1 C51 B4 B5 -1.2(4) . . . . ?
B1 C51 B4 B9 -64.3(4) . . . . ?
B1 B2 B3 C51 35.4(3) . . . . ?
B1 B2 B3 B4 -0.3(4) . . . . ?
B1 B2 B3 B8 -101.4(4) . . . . ?
B1 B2 B3 B9 -63.7(4) . . . . ?
B1 B2 B7 B6 38.4(3) . . . . ?
B1 B2 B7 B8 139.1(4) . . . . ?
B1 B2 B7 B10 101.7(4) . . . . ?
B1 B2 B8 B3 101.6(4) . . . . ?
B1 B2 B8 B7 -36.8(4) . . . . ?
B1 B2 B8 B9 64.2(4) . . . . ?
B1 B2 B8 B10 0.8(5) . . . . ?
B1 B6 B7 B2 -37.7(3) . . . . ?
B1 B6 B7 B8 -100.5(3) . . . . ?
B1 B6 B7 B10 -137.5(3) . . . . ?
B1 B6 B10 B5 -99.9(3) . . . . ?
B1 B6 B10 B7 37.6(3) . . . . ?
B1 B6 B10 B8 0.5(5) . . . . ?
B1 B6 B10 B9 -62.8(4) . . . . ?
B1 B7 B8 B2 36.3(3) . . . . ?
B1 B7 B8 B3 -0.2(5) . . . . ?
B1 B7 B8 B9 -63.7(4) . . . . ?
B1 B7 B8 B10 -101.6(4) . . . . ?
B1 B7 B10 B5 -1.1(5) . . . . ?
B1 B7 B10 B6 -38.6(3) . . . . ?
B1 B7 B10 B8 99.9(4) . . . . ?
B1 B7 B10 B9 62.1(5) . . . . ?
B2 C51 B1 C50 -135.4(3) . . . . ?
B2 C51 B1 B6 -101.1(4) . . . . ?
B2 C51 B1 B7 -38.5(3) . . . . ?
B2 C51 B3 B4 139.6(3) . . . . ?
B2 C51 B3 B8 38.7(3) . . . . ?
B2 C51 B3 B9 102.1(4) . . . . ?
B2 C51 B4 C50 98.6(3) . . . . ?
B2 C51 B4 B3 -36.8(3) . . . . ?
B2 C51 B4 B5 64.2(4) . . . . ?
B2 C51 B4 B9 1.1(4) . . . . ?
B2 B1 B6 C50 -97.3(3) . . . . ?
B2 B1 B6 B5 -62.9(4) . . . . ?
B2 B1 B6 B7 38.1(3) . . . . ?
B2 B1 B6 B10 0.0(4) . . . . ?
B2 B1 B7 B6 -137.6(4) . . . . ?
B2 B1 B7 B8 -36.3(4) . . . . ?
B2 B1 B7 B10 -99.5(4) . . . . ?
B2 B3 B4 C50 -2.5(4) . . . . ?
B2 B3 B4 C51 36.1(3) . . . . ?
B2 B3 B4 B5 -63.6(4) . . . . ?
B2 B3 B4 B9 -101.6(3) . . . . ?
B2 B3 B8 B7 37.1(3) . . . . ?
B2 B3 B8 B9 138.0(4) . . . . ?
B2 B3 B8 B10 100.4(4) . . . . ?
B2 B3 B9 B4 100.3(3) . . . . ?
B2 B3 B9 B5 62.1(5) . . . . ?
B2 B3 B9 B8 -37.9(3) . . . . ?
B2 B3 B9 B10 -0.5(5) . . . . ?
B2 B7 B8 B3 -36.5(3) . . . . ?
B2 B7 B8 B9 -99.9(4) . . . . ?
B2 B7 B8 B10 -137.9(4) . . . . ?
B2 B7 B10 B5 -63.8(4) . . . . ?
B2 B7 B10 B6 -101.4(4) . . . . ?
B2 B7 B10 B8 37.2(4) . . . . ?
B2 B7 B10 B9 -0.7(5) . . . . ?
B2 B8 B9 B3 36.7(3) . . . . ?
B2 B8 B9 B4 -0.4(4) . . . . ?
B2 B8 B9 B5 -64.0(4) . . . . ?
B2 B8 B9 B10 -101.2(4) . . . . ?
B2 B8 B10 B5 62.2(5) . . . . ?
B2 B8 B10 B6 -0.8(5) . . . . ?
B2 B8 B10 B7 -37.6(4) . . . . ?
B2 B8 B10 B9 99.8(4) . . . . ?
B3 C51 B1 C50 -99.4(3) . . . . ?
B3 C51 B1 B2 35.9(3) . . . . ?
B3 C51 B1 B6 -65.1(4) . . . . ?
B3 C51 B1 B7 -2.6(4) . . . . ?
B3 C51 B2 B1 -140.5(3) . . . . ?
B3 C51 B2 B7 -102.5(4) . . . . ?
B3 C51 B2 B8 -38.7(3) . . . . ?
B3 C51 B4 C50 135.4(3) . . . . ?
B3 C51 B4 B5 101.0(3) . . . . ?
B3 C51 B4 B9 37.9(3) . . . . ?
B3 B2 B7 B1 -101.3(4) . . . . ?
B3 B2 B7 B6 -62.9(4) . . . . ?
B3 B2 B7 B8 37.8(4) . . . . ?
B3 B2 B7 B10 0.4(5) . . . . ?
B3 B2 B8 B7 -138.3(4) . . . . ?
B3 B2 B8 B9 -37.4(3) . . . . ?
B3 B2 B8 B10 -100.7(4) . . . . ?
B3 B4 B5 C50 97.3(3) . . . . ?
B3 B4 B5 B6 63.7(4) . . . . ?
B3 B4 B5 B9 -38.2(3) . . . . ?
B3 B4 B5 B10 -0.5(4) . . . . ?
B3 B4 B9 B5 137.3(3) . . . . ?
B3 B4 B9 B8 37.0(3) . . . . ?
B3 B4 B9 B10 100.3(4) . . . . ?
B3 B8 B9 B4 -37.1(3) . . . . ?
B3 B8 B9 B5 -100.7(3) . . . . ?
B3 B8 B9 B10 -138.0(3) . . . . ?
B3 B8 B10 B5 0.1(5) . . . . ?
B3 B8 B10 B6 -63.0(5) . . . . ?
B3 B8 B10 B7 -99.8(4) . . . . ?
B3 B8 B10 B9 37.7(3) . . . . ?
B3 B9 B10 B5 100.5(4) . . . . ?
B3 B9 B10 B6 63.5(4) . . . . ?
B3 B9 B10 B7 0.7(5) . . . . ?
B3 B9 B10 B8 -37.3(3) . . . . ?
B4 C50 C51 Si2 102.0(3) . . . . ?
B4 C50 C51 B1 -143.6(3) . . . . ?
B4 C50 C51 B2 -103.7(3) . . . . ?
B4 C50 C51 B3 -40.4(3) . . . . ?
B4 C50 B1 C51 34.1(3) . . . . ?
B4 C50 B1 B2 -4.8(4) . . . . ?
B4 C50 B1 B6 -106.5(3) . . . . ?
B4 C50 B1 B7 -67.8(4) . . . . ?
B4 C50 B5 B6 142.1(3) . . . . ?
B4 C50 B5 B9 38.9(3) . . . . ?
B4 C50 B5 B10 102.2(3) . . . . ?
B4 C50 B6 B1 104.4(3) . . . . ?
B4 C50 B6 B5 -36.6(3) . . . . ?
B4 C50 B6 B7 65.7(4) . . . . ?
B4 C50 B6 B10 2.8(4) . . . . ?
B4 C51 B1 C50 -33.4(3) . . . . ?
B4 C51 B1 B2 102.0(3) . . . . ?
B4 C51 B1 B6 0.9(4) . . . . ?
B4 C51 B1 B7 63.5(4) . . . . ?
B4 C51 B2 B1 -103.2(3) . . . . ?
B4 C51 B2 B3 37.3(3) . . . . ?
B4 C51 B2 B7 -65.1(4) . . . . ?
B4 C51 B2 B8 -1.4(4) . . . . ?
B4 C51 B3 B2 -139.6(3) . . . . ?
B4 C51 B3 B8 -100.8(4) . . . . ?
B4 C51 B3 B9 -37.4(3) . . . . ?
B4 B3 B8 B2 -100.7(3) . . . . ?
B4 B3 B8 B7 -63.7(4) . . . . ?
B4 B3 B8 B9 37.3(3) . . . . ?
B4 B3 B8 B10 -0.4(5) . . . . ?
B4 B3 B9 B5 -38.2(3) . . . . ?
B4 B3 B9 B8 -138.2(3) . . . . ?
B4 B3 B9 B10 -100.7(4) . . . . ?
B4 B5 B6 C50 33.6(3) . . . . ?
B4 B5 B6 B1 -0.5(4) . . . . ?
B4 B5 B6 B7 -63.1(4) . . . . ?
B4 B5 B6 B10 -101.2(4) . . . . ?
B4 B5 B9 B3 37.9(3) . . . . ?
B4 B5 B9 B8 100.7(3) . . . . ?
B4 B5 B9 B10 138.2(3) . . . . ?
B4 B5 B10 B6 101.0(3) . . . . ?
B4 B5 B10 B7 63.6(4) . . . . ?
B4 B5 B10 B8 0.2(4) . . . . ?
B4 B5 B10 B9 -37.3(3) . . . . ?
B4 B9 B10 B5 37.5(3) . . . . ?
B4 B9 B10 B6 0.4(5) . . . . ?
B4 B9 B10 B7 -62.3(5) . . . . ?
B4 B9 B10 B8 -100.3(4) . . . . ?
B5 C50 C51 Si2 139.5(3) . . . . ?
B5 C50 C51 B1 -106.2(4) . . . . ?
B5 C50 C51 B2 -66.3(4) . . . . ?
B5 C50 C51 B3 -3.0(4) . . . . ?
B5 C50 C51 B4 37.4(3) . . . . ?
B5 C50 B1 C51 103.0(3) . . . . ?
B5 C50 B1 B2 64.2(4) . . . . ?
B5 C50 B1 B6 -37.5(3) . . . . ?
B5 C50 B1 B7 1.1(4) . . . . ?
B5 C50 B4 C51 -140.6(3) . . . . ?
B5 C50 B4 B3 -101.8(3) . . . . ?
B5 C50 B4 B9 -38.9(3) . . . . ?
B5 C50 B6 B1 141.0(3) . . . . ?
B5 C50 B6 B7 102.3(3) . . . . ?
B5 C50 B6 B10 39.4(3) . . . . ?
B5 B4 B9 B3 -137.3(3) . . . . ?
B5 B4 B9 B8 -100.3(4) . . . . ?
B5 B4 B9 B10 -37.0(3) . . . . ?
B5 B6 B7 B1 99.7(3) . . . . ?
B5 B6 B7 B2 62.1(4) . . . . ?
B5 B6 B7 B8 -0.8(4) . . . . ?
B5 B6 B7 B10 -37.8(3) . . . . ?
B5 B6 B10 B7 137.6(3) . . . . ?
B5 B6 B10 B8 100.4(4) . . . . ?
B5 B6 B10 B9 37.2(3) . . . . ?
B5 B9 B10 B6 -37.1(3) . . . . ?
B5 B9 B10 B7 -99.8(4) . . . . ?
B5 B9 B10 B8 -137.8(3) . . . . ?
B6 C50 C51 Si2 -152.6(2) . . . . ?
B6 C50 C51 B1 -38.2(3) . . . . ?
B6 C50 C51 B2 1.7(4) . . . . ?
B6 C50 C51 B3 65.0(4) . . . . ?
B6 C50 C51 B4 105.4(3) . . . . ?
B6 C50 B1 C51 140.6(3) . . . . ?
B6 C50 B1 B2 101.7(3) . . . . ?
B6 C50 B1 B7 38.7(3) . . . . ?
B6 C50 B4 C51 -104.2(3) . . . . ?
B6 C50 B4 B3 -65.4(4) . . . . ?
B6 C50 B4 B5 36.4(3) . . . . ?
B6 C50 B4 B9 -2.5(4) . . . . ?
B6 C50 B5 B4 -142.1(3) . . . . ?
B6 C50 B5 B9 -103.2(4) . . . . ?
B6 C50 B5 B10 -39.9(3) . . . . ?
B6 B1 B2 C51 99.5(3) . . . . ?
B6 B1 B2 B3 63.9(4) . . . . ?
B6 B1 B2 B7 -37.6(3) . . . . ?
B6 B1 B2 B8 -0.5(5) . . . . ?
B6 B1 B7 B2 137.6(4) . . . . ?
B6 B1 B7 B8 101.3(4) . . . . ?
B6 B1 B7 B10 38.1(3) . . . . ?
B6 B5 B9 B3 -62.5(4) . . . . ?
B6 B5 B9 B4 -100.4(3) . . . . ?
B6 B5 B9 B8 0.2(4) . . . . ?
B6 B5 B9 B10 37.8(3) . . . . ?
B6 B5 B10 B7 -37.4(3) . . . . ?
B6 B5 B10 B8 -100.8(4) . . . . ?
B6 B5 B10 B9 -138.4(3) . . . . ?
B6 B7 B8 B2 100.9(4) . . . . ?
B6 B7 B8 B3 64.3(4) . . . . ?
B6 B7 B8 B9 0.9(4) . . . . ?
B6 B7 B8 B10 -37.1(3) . . . . ?
B6 B7 B10 B5 37.5(3) . . . . ?
B6 B7 B10 B8 138.5(4) . . . . ?
B6 B7 B10 B9 100.7(4) . . . . ?
B7 B1 B2 C51 137.1(3) . . . . ?
B7 B1 B2 B3 101.5(4) . . . . ?
B7 B1 B2 B8 37.1(4) . . . . ?
B7 B1 B6 C50 -135.4(3) . . . . ?
B7 B1 B6 B5 -101.0(4) . . . . ?
B7 B1 B6 B10 -38.1(3) . . . . ?
B7 B2 B3 C51 99.1(4) . . . . ?
B7 B2 B3 B4 63.4(4) . . . . ?
B7 B2 B3 B8 -37.7(3) . . . . ?
B7 B2 B3 B9 0.0(5) . . . . ?
B7 B2 B8 B3 138.3(4) . . . . ?
B7 B2 B8 B9 101.0(4) . . . . ?
B7 B2 B8 B10 37.6(4) . . . . ?
B7 B6 B10 B5 -137.6(3) . . . . ?
B7 B6 B10 B8 -37.1(4) . . . . ?
B7 B6 B10 B9 -100.4(4) . . . . ?
B7 B8 B9 B3 100.0(3) . . . . ?
B7 B8 B9 B4 62.9(4) . . . . ?
B7 B8 B9 B5 -0.7(4) . . . . ?
B7 B8 B9 B10 -38.0(3) . . . . ?
B7 B8 B10 B5 99.8(4) . . . . ?
B7 B8 B10 B6 36.8(3) . . . . ?
B7 B8 B10 B9 137.5(4) . . . . ?
B8 B2 B3 C51 136.8(3) . . . . ?
B8 B2 B3 B4 101.1(3) . . . . ?
B8 B2 B3 B9 37.8(3) . . . . ?
B8 B2 B7 B1 -139.1(4) . . . . ?
B8 B2 B7 B6 -100.6(4) . . . . ?
B8 B2 B7 B10 -37.3(4) . . . . ?
B8 B3 B4 C50 61.6(4) . . . . ?
B8 B3 B4 C51 100.2(4) . . . . ?
B8 B3 B4 B5 0.5(4) . . . . ?
B8 B3 B4 B9 -37.5(3) . . . . ?
B8 B3 B9 B4 138.2(3) . . . . ?
B8 B3 B9 B5 100.0(4) . . . . ?
B8 B3 B9 B10 37.5(3) . . . . ?
B8 B7 B10 B5 -101.0(4) . . . . ?
B8 B7 B10 B6 -138.5(4) . . . . ?
B8 B7 B10 B9 -37.9(3) . . . . ?
B8 B9 B10 B5 137.8(3) . . . . ?
B8 B9 B10 B6 100.7(4) . . . . ?
B8 B9 B10 B7 38.0(3) . . . . ?
B9 B3 B4 C50 99.1(3) . . . . ?
B9 B3 B4 C51 137.7(3) . . . . ?
B9 B3 B4 B5 38.0(3) . . . . ?
B9 B3 B8 B2 -138.0(4) . . . . ?
B9 B3 B8 B7 -101.0(4) . . . . ?
B9 B3 B8 B10 -37.7(3) . . . . ?
B9 B4 B5 C50 135.5(4) . . . . ?
B9 B4 B5 B6 101.9(4) . . . . ?
B9 B4 B5 B10 37.8(3) . . . . ?
B9 B5 B6 C50 97.0(3) . . . . ?
B9 B5 B6 B1 62.9(4) . . . . ?
B9 B5 B6 B7 0.3(4) . . . . ?
B9 B5 B6 B10 -37.8(3) . . . . ?
B9 B5 B10 B6 138.4(3) . . . . ?
B9 B5 B10 B7 100.9(4) . . . . ?
B9 B5 B10 B8 37.6(3) . . . . ?
B9 B8 B10 B5 -37.6(3) . . . . ?
B9 B8 B10 B6 -100.7(4) . . . . ?
B9 B8 B10 B7 -137.5(4) . . . . ?
B10 B5 B6 C50 134.8(3) . . . . ?
B10 B5 B6 B1 100.8(4) . . . . ?
B10 B5 B6 B7 38.2(3) . . . . ?
B10 B5 B9 B3 -100.3(4) . . . . ?
B10 B5 B9 B4 -138.2(3) . . . . ?
B10 B5 B9 B8 -37.5(3) . . . . ?
B10 B6 B7 B1 137.5(3) . . . . ?
B10 B6 B7 B2 99.8(4) . . . . ?
B10 B6 B7 B8 37.0(3) . . . . ?
B10 B7 B8 B2 137.9(4) . . . . ?
B10 B7 B8 B3 101.4(4) . . . . ?
B10 B7 B8 B9 38.0(3) . . . . ?
B10 B8 B9 B3 138.0(3) . . . . ?
B10 B8 B9 B4 100.8(3) . . . . ?
B10 B8 B9 B5 37.2(3) . . . . ?
C17 N3 C16 Si1 154.0(5) . . . . ?
C17 N3 C16 Si2 -6.1(7) . . . . ?
C17 N3 C16 S3 68.7(6) . . . . ?
C17 N3 C18 C19 75.6(7) . . . . ?
C17 N3 C18 C23 -100.8(7) . . . . ?
C17 N4 C26 C27 91.4(7) . . . . ?
C17 N4 C26 C31 -83.7(7) . . . . ?
C17A N3 C16 Si1 127.4(7) . . . . ?
C17A N3 C16 Si2 -32.7(8) . . . . ?
C17A N3 C16 S3 42.0(8) . . . . ?
C17A N3 C18 C19 103.3(9) . . . . ?
C17A N3 C18 C23 -73.1(9) . . . . ?
C17A N4 C26 C27 63.9(9) . . . . ?
C17A N4 C26 C31 -111.2(8) . . . . ?
C52 C53 C54 C55 -0.1(15) . . . . ?
C53 C52 C57 C56 0.1(16) . . . . ?
C53 C52 C57 C58 175.4(11) . . . . ?
C53 C54 C55 C56 -0.2(16) . . . . ?
C54 C55 C56 C57 0.5(16) . . . . ?
C55 C56 C57 C52 -0.4(15) . . . . ?
C55 C56 C57 C58 -176.0(10) . . . . ?
C57 C52 C53 C54 0.2(16) . . . . ?
C64 C59 C60 C61 0.0 . . . . ?
C59 C64 C63 C62 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C63 C64 C59 C60 0.0 . . . . ?
C65 C64 C59 C60 174.6(15) . . . . ?
C65 C64 C63 C62 -174.2(16) . . . . ?
C64A C63A C62A C61A 0.0 . . . . ?
C63A C64A C59A C60A 0.0 . . . . ?
C63A C62A C61A C60A 0.0 . . . . ?
C62A C61A C60A C59A 0.0 . . . . ?
C61A C60A C59A C64A 0.0 . . . . ?
C59A C64A C63A C62A 0.0 . . . . ?
C65A C64A C63A C62A 180(3) . . . . ?
C65A C64A C59A C60A -179.8(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_220426_ly_lr0425_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2296085'
loop_
_audit_author_name
_audit_author_address
'liu rui'
;HangZhou Normal University
China
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2023-12-27 downloaded from the CCDC.
;
_audit_creation_date             2022-04-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H71 B10 N6 O3 Si2, 2(C7 H8)'
_chemical_formula_sum            'C62 H87 B10 N6 O3 Si2'
_chemical_formula_weight         1128.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.2822(7)
_cell_length_b                   20.2269(11)
_cell_length_c                   25.5456(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.955(2)
_cell_angle_gamma                90
_cell_volume                     6345.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0788 before and 0.0579 after correction.
The Ratio of minimum to maximum transmission is 0.9139.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            73787
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.940
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8485
_reflns_number_total             11616
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         11616
_refine_ls_number_restraints     703
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+4.3364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1358
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N6-C27 \\sim N6-C27A
 with sigma of 0.02
 O2-C32 \\sim O2A-C32A
 with sigma of 0.02
 O2-C33 \\sim O2A-C33A
 with sigma of 0.02
 C27-C32 \\sim C27A-C32A
 with sigma of 0.02
 C27-C28 \\sim C27A-C28A
 with sigma of 0.02
 C32-C31 \\sim C32A-C31A
 with sigma of 0.02
 C28-C29 \\sim C28A-C29A
 with sigma of 0.02
 C30-C29 \\sim C30A-C29A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 N6-C32 \\sim N6-C32A
 with sigma of 0.04
 N6-C28 \\sim N6-C28A
 with sigma of 0.04
 O2-C27 \\sim O2A-C27A
 with sigma of 0.04
 O2-C31 \\sim O2A-C31A
 with sigma of 0.04
 C27-C29 \\sim C27A-C29A
 with sigma of 0.04
 C27-C31 \\sim C27A-C31A
 with sigma of 0.04
 C32-C28 \\sim C32A-C28A
 with sigma of 0.04
 C32-C30 \\sim C32A-C30A
 with sigma of 0.04
 C32-C33 \\sim C32A-C33A
 with sigma of 0.04
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
 C29-C31 \\sim C29A-C31A
 with sigma of 0.04
 C56-C57 \\sim C56A-C57A
 with sigma of 0.02
 C56-C61 \\sim C56A-C61A
 with sigma of 0.02
 C57-C58 \\sim C57A-C58A
 with sigma of 0.02
 C58-C59 \\sim C58A-C59A
 with sigma of 0.02
 C59-C60 \\sim C59A-C60A
 with sigma of 0.02
 C60-C61 \\sim C60A-C61A
 with sigma of 0.02
 C61-C62 \\sim C61A-C62A
 with sigma of 0.02
 C56-C58 \\sim C56A-C58A
 with sigma of 0.04
 C56-C60 \\sim C56A-C60A
 with sigma of 0.04
 C56-C62 \\sim C56A-C62A
 with sigma of 0.04
 C57-C59 \\sim C57A-C59A
 with sigma of 0.04
 C57-C61 \\sim C57A-C61A
 with sigma of 0.04
 C58-C60 \\sim C58A-C60A
 with sigma of 0.04
 C59-C61 \\sim C59A-C61A
 with sigma of 0.04
 C60-C62 \\sim C60A-C62A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C61A \\sim C57A \\sim C58A \\sim C59A \\sim C56A \\sim C60A \\sim C62A \\sim
C61 \\sim C56 \\sim C57 \\sim C58 \\sim C60 \\sim C62 \\sim C59: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C50A \\sim C49A \\sim C54A \\sim C53A \\sim C55A \\sim C51A \\sim H50A \\sim
C52A \\sim H51A \\sim H52A \\sim C54 \\sim C49 \\sim C53 \\sim C55 \\sim H49
\\sim C50 \\sim C52 \\sim H53 \\sim H55A \\sim H55B \\sim H55C \\sim H50 \\sim
C51 \\sim H52 \\sim H51: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C34 \\sim C39 \\sim C40 \\sim C44 \\sim C43 \\sim C41 \\sim C42: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C49A)=Sof(H49A)=Sof(C54A)=Sof(H54A)=Sof(C53A)=Sof(C52A)=Sof(H52A)=
 Sof(C51A)=Sof(H51A)=Sof(C50A)=Sof(H50A)=Sof(C55A)=Sof(H55D)=Sof(H55E)=
 Sof(H55F)=1-FVAR(1)
 Sof(C54)=Sof(C49)=Sof(H49)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=Sof(C52)=
 Sof(H52)=Sof(C53)=Sof(H53)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(1)
 Sof(H6B)=Sof(O2A)=Sof(C27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=
 Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(C33A)=Sof(H33D)=Sof(H33E)=
 Sof(H33F)=1-FVAR(2)
 Sof(H6A)=Sof(O2)=Sof(C27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C30)=
 Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 FVAR(2)
 Sof(C56A)=Sof(H56A)=Sof(C57A)=Sof(H57A)=Sof(C58A)=Sof(H58A)=Sof(C59A)=
 Sof(H59A)=Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(C62A)=Sof(H62D)=Sof(H62E)=
 Sof(H62F)=1-FVAR(3)
 Sof(C56)=Sof(H56)=Sof(C57)=Sof(H57)=Sof(C58)=Sof(H58)=Sof(C59)=Sof(H59)=
 Sof(C60)=Sof(H60)=Sof(C61)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 N6(H6B), N6(H6A), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C20(H20),
 C21(H21), C22(H22), C23(H23), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44),
  C28(H28), C29(H29), C30(H30), C31(H31), C28A(H28A), C29A(H29A), C30A(H30A),
 C31A(H31A), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C56(H56),
 C57(H57), C58(H58), C59(H59), C60(H60), C49A(H49A), C54A(H54A), C52A(H52A),
 C51A(H51A), C50A(H50A), C56A(H56A), C57A(H57A), C58A(H58A), C59A(H59A),
 C60A(H60A)
5.b Fitted hexagon refined as free rotating group:
 C54(C49,C50,C51,C52,C53), C49A(C54A,C53A,C52A,C51A,C50A)
5.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6C,H6D,H6E), C7(H7A,H7B,H7C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C46(H46A,H46B,H46C), C47(H47A,
 H47B,H47C), C48(H48A,H48B,H48C), C33(H33A,H33B,H33C), C33A(H33D,H33E,H33F),
 C55(H55A,H55B,H55C), C62(H62A,H62B,H62C), C55A(H55D,H55E,H55F), C62A(H62D,H62E,
 H62F)
5.d Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9A),
 B10(H10A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.33444(4) 0.20873(3) 0.36095(2) 0.02371(14) Uani 1 1 d . . . . .
Si2 Si 0.45592(4) 0.27682(3) 0.27122(2) 0.02659(15) Uani 1 1 d . . . . .
O1 O 0.43070(11) 0.17743(8) 0.40810(6) 0.0325(4) Uani 1 1 d . . . . .
O3 O 0.55906(14) 0.07786(9) 0.27300(9) 0.0626(6) Uani 1 1 d . . . . .
N1 N 0.24368(13) 0.22385(9) 0.41894(7) 0.0263(4) Uani 1 1 d . . . . .
N2 N 0.23246(13) 0.14247(8) 0.36498(7) 0.0251(4) Uani 1 1 d . . . . .
N3 N 0.51861(14) 0.27838(10) 0.20691(7) 0.0337(4) Uani 1 1 d . . . . .
N4 N 0.55406(14) 0.34476(9) 0.27032(8) 0.0317(4) Uani 1 1 d . . . . .
N5 N 0.54097(13) 0.17977(9) 0.33956(7) 0.0295(4) Uani 1 1 d . . . . .
N6 N 0.60701(15) 0.13607(12) 0.41716(8) 0.0466(6) Uani 1 1 d D . . . .
H6B H 0.668658 0.128885 0.401042 0.056 Uiso 0.42(2) 1 calc R . P A 2
H6A H 0.663298 0.117100 0.402484 0.056 Uiso 0.58(2) 1 calc R . P A 1
C1 C 0.24192(16) 0.27359(10) 0.31706(8) 0.0248(4) Uani 1 1 d . . . . .
C2 C 0.31101(16) 0.30658(10) 0.26659(8) 0.0264(5) Uani 1 1 d . . . . .
C3 C 0.18854(16) 0.16858(10) 0.40827(8) 0.0266(5) Uani 1 1 d . . . . .
C4 C 0.25191(18) 0.26106(12) 0.46918(9) 0.0333(5) Uani 1 1 d . . . . .
C5 C 0.3055(2) 0.21821(13) 0.51180(10) 0.0422(6) Uani 1 1 d . . . . .
H5A H 0.254863 0.183384 0.522273 0.063 Uiso 1 1 calc GR . . . .
H5B H 0.324137 0.245769 0.542208 0.063 Uiso 1 1 calc GR . . . .
H5C H 0.371869 0.198057 0.498196 0.063 Uiso 1 1 calc GR . . . .
C6 C 0.1411(2) 0.28598(13) 0.48766(10) 0.0434(6) Uani 1 1 d . . . . .
H6C H 0.106789 0.312751 0.460001 0.065 Uiso 1 1 calc GR . . . .
H6D H 0.151444 0.312963 0.519212 0.065 Uiso 1 1 calc GR . . . .
H6E H 0.094355 0.248147 0.495570 0.065 Uiso 1 1 calc GR . . . .
C7 C 0.3254(2) 0.32033(13) 0.45785(10) 0.0456(6) Uani 1 1 d . . . . .
H7A H 0.394738 0.304662 0.444029 0.068 Uiso 1 1 calc GR . . . .
H7B H 0.338973 0.345120 0.490269 0.068 Uiso 1 1 calc GR . . . .
H7C H 0.289528 0.349159 0.431999 0.068 Uiso 1 1 calc GR . . . .
C8 C 0.09191(17) 0.14366(11) 0.43701(9) 0.0304(5) Uani 1 1 d . . . . .
C9 C 0.10202(19) 0.10421(12) 0.48132(10) 0.0371(6) Uani 1 1 d . . . . .
H9 H 0.172064 0.090654 0.493456 0.045 Uiso 1 1 calc R . . . .
C10 C 0.0097(2) 0.08459(13) 0.50789(11) 0.0443(6) Uani 1 1 d . . . . .
H10 H 0.017014 0.058190 0.538503 0.053 Uiso 1 1 calc R . . . .
C11 C -0.0923(2) 0.10316(14) 0.49013(11) 0.0480(7) Uani 1 1 d . . . . .
H11 H -0.155007 0.089811 0.508671 0.058 Uiso 1 1 calc R . . . .
C12 C -0.10361(19) 0.14104(13) 0.44555(11) 0.0445(6) Uani 1 1 d . . . . .
H12 H -0.174050 0.152893 0.432807 0.053 Uiso 1 1 calc R . . . .
C13 C -0.01129(18) 0.16188(12) 0.41926(10) 0.0369(6) Uani 1 1 d . . . . .
H13 H -0.018973 0.188769 0.388929 0.044 Uiso 1 1 calc R . . . .
C14 C 0.20809(17) 0.07843(10) 0.33817(9) 0.0300(5) Uani 1 1 d . . . . .
C15 C 0.1898(2) 0.02279(12) 0.37750(11) 0.0478(7) Uani 1 1 d . . . . .
H15A H 0.247225 0.024022 0.404577 0.072 Uiso 1 1 calc GR . . . .
H15B H 0.191696 -0.019892 0.359378 0.072 Uiso 1 1 calc GR . . . .
H15C H 0.118721 0.028537 0.393771 0.072 Uiso 1 1 calc GR . . . .
C16 C 0.10778(19) 0.08330(12) 0.30224(10) 0.0418(6) Uani 1 1 d . . . . .
H16A H 0.044115 0.094829 0.322979 0.063 Uiso 1 1 calc GR . . . .
H16B H 0.095295 0.040678 0.284908 0.063 Uiso 1 1 calc GR . . . .
H16C H 0.119556 0.117515 0.275765 0.063 Uiso 1 1 calc GR . . . .
C17 C 0.3083(2) 0.06306(13) 0.30572(11) 0.0456(7) Uani 1 1 d . . . . .
H17A H 0.322238 0.099932 0.281873 0.068 Uiso 1 1 calc GR . . . .
H17B H 0.295405 0.022651 0.285377 0.068 Uiso 1 1 calc GR . . . .
H17C H 0.371496 0.056722 0.329099 0.068 Uiso 1 1 calc GR . . . .
C18 C 0.44806(16) 0.21321(11) 0.31636(9) 0.0278(5) Uani 1 1 d . . . . .
C19 C 0.64018(16) 0.16907(11) 0.31266(9) 0.0290(5) Uani 1 1 d . . . . .
C20 C 0.72742(19) 0.21056(14) 0.32046(11) 0.0437(6) Uani 1 1 d . . . . .
H20 H 0.721774 0.246555 0.344153 0.052 Uiso 1 1 calc R . . . .
C21 C 0.82391(19) 0.20036(16) 0.29399(12) 0.0540(8) Uani 1 1 d . . . . .
H21 H 0.882903 0.230322 0.298454 0.065 Uiso 1 1 calc R . . . .
C22 C 0.83366(19) 0.14704(15) 0.26149(11) 0.0487(7) Uani 1 1 d . . . . .
H22 H 0.900336 0.139464 0.244144 0.058 Uiso 1 1 calc R . . . .
C23 C 0.7481(2) 0.10441(14) 0.25369(11) 0.0471(7) Uani 1 1 d . . . . .
H23 H 0.755619 0.067314 0.231229 0.057 Uiso 1 1 calc R . . . .
C24 C 0.65011(18) 0.11577(12) 0.27889(10) 0.0391(6) Uani 1 1 d . . . . .
C25 C 0.5665(3) 0.02047(17) 0.24133(18) 0.0881(13) Uani 1 1 d . . . . .
H25A H 0.587615 0.033141 0.205890 0.132 Uiso 1 1 calc GR . . . .
H25B H 0.495652 -0.001833 0.239840 0.132 Uiso 1 1 calc GR . . . .
H25C H 0.621265 -0.009539 0.256367 0.132 Uiso 1 1 calc GR . . . .
C26 C 0.52996(17) 0.16312(12) 0.39062(9) 0.0310(5) Uani 1 1 d . . . . .
C34 C 0.57772(17) 0.33146(12) 0.22040(9) 0.0344(5) Uani 1 1 d . U . . .
C35 C 0.5153(2) 0.24046(13) 0.15668(10) 0.0404(6) Uani 1 1 d . . . . .
C36 C 0.4310(2) 0.18579(14) 0.16393(11) 0.0506(7) Uani 1 1 d . . . . .
H36A H 0.450494 0.159550 0.194949 0.076 Uiso 1 1 calc GR . . . .
H36B H 0.429547 0.157161 0.132979 0.076 Uiso 1 1 calc GR . . . .
H36C H 0.358992 0.205594 0.168517 0.076 Uiso 1 1 calc GR . . . .
C37 C 0.4818(2) 0.28470(15) 0.11063(10) 0.0513(7) Uani 1 1 d . . . . .
H37A H 0.413285 0.307130 0.118536 0.077 Uiso 1 1 calc GR . . . .
H37B H 0.471943 0.257623 0.079096 0.077 Uiso 1 1 calc GR . . . .
H37C H 0.538710 0.317709 0.104748 0.077 Uiso 1 1 calc GR . . . .
C38 C 0.6266(2) 0.20890(16) 0.14690(12) 0.0585(8) Uani 1 1 d . . . . .
H38A H 0.678926 0.243374 0.137625 0.088 Uiso 1 1 calc GR . . . .
H38B H 0.620002 0.177015 0.118141 0.088 Uiso 1 1 calc GR . . . .
H38C H 0.652034 0.186144 0.178690 0.088 Uiso 1 1 calc GR . . . .
C39 C 0.6510(2) 0.37066(15) 0.18657(10) 0.0491(7) Uani 1 1 d . U . . .
C40 C 0.6116(3) 0.42867(17) 0.16442(12) 0.0685(9) Uani 1 1 d . U . . .
H40 H 0.537940 0.441446 0.169162 0.082 Uiso 1 1 calc R . . . .
C41 C 0.6812(4) 0.4682(2) 0.13505(16) 0.1108(16) Uani 1 1 d . U . . .
H41 H 0.655594 0.508345 0.119995 0.133 Uiso 1 1 calc R . . . .
C42 C 0.7873(5) 0.4483(4) 0.12815(19) 0.139(2) Uani 1 1 d . U . . .
H42 H 0.834635 0.475159 0.108261 0.167 Uiso 1 1 calc R . . . .
C43 C 0.8256(3) 0.3909(3) 0.14924(18) 0.1206(17) Uani 1 1 d . U . . .
H43 H 0.898883 0.378083 0.143655 0.145 Uiso 1 1 calc R . . . .
C44 C 0.7585(2) 0.3509(2) 0.17886(13) 0.0776(11) Uani 1 1 d . U . . .
H44 H 0.785172 0.310817 0.193605 0.093 Uiso 1 1 calc R . . . .
C45 C 0.60178(18) 0.39485(12) 0.30714(10) 0.0379(6) Uani 1 1 d . . . . .
C46 C 0.72558(19) 0.39976(16) 0.30102(12) 0.0536(8) Uani 1 1 d . . . . .
H46A H 0.757430 0.355351 0.302169 0.080 Uiso 1 1 calc GR . . . .
H46B H 0.756596 0.426488 0.329581 0.080 Uiso 1 1 calc GR . . . .
H46C H 0.741796 0.420582 0.267397 0.080 Uiso 1 1 calc GR . . . .
C47 C 0.57885(19) 0.37161(13) 0.36279(10) 0.0405(6) Uani 1 1 d . . . . .
H47A H 0.500048 0.370909 0.368199 0.061 Uiso 1 1 calc GR . . . .
H47B H 0.613307 0.401961 0.387963 0.061 Uiso 1 1 calc GR . . . .
H47C H 0.608475 0.327045 0.367912 0.061 Uiso 1 1 calc GR . . . .
C48 C 0.5499(2) 0.46244(13) 0.29743(11) 0.0466(6) Uani 1 1 d . . . . .
H48A H 0.564171 0.476627 0.261519 0.070 Uiso 1 1 calc GR . . . .
H48B H 0.581016 0.494655 0.322112 0.070 Uiso 1 1 calc GR . . . .
H48C H 0.471089 0.459408 0.302442 0.070 Uiso 1 1 calc GR . . . .
B1 B 0.21582(19) 0.24684(13) 0.25380(10) 0.0284(5) Uani 1 1 d . . . . .
H1 H 0.235955 0.195711 0.240204 0.034 Uiso 1 1 calc R . . . .
B2 B 0.2292(2) 0.31676(13) 0.21192(11) 0.0308(6) Uani 1 1 d . . . . .
H2 H 0.257171 0.311906 0.170589 0.037 Uiso 1 1 calc R . . . .
B3 B 0.2683(2) 0.38467(13) 0.25175(11) 0.0310(6) Uani 1 1 d . . . . .
H3 H 0.322535 0.424644 0.236658 0.037 Uiso 1 1 calc R . . . .
B4 B 0.2770(2) 0.35639(12) 0.31778(10) 0.0284(5) Uani 1 1 d . . . . .
H4 H 0.337277 0.377566 0.346548 0.034 Uiso 1 1 calc R . . . .
B5 B 0.14685(19) 0.33031(13) 0.33686(11) 0.0298(6) Uani 1 1 d . . . . .
H5 H 0.119569 0.334571 0.378337 0.036 Uiso 1 1 calc R . . . .
B6 B 0.10910(19) 0.26294(13) 0.29750(10) 0.0295(6) Uani 1 1 d . . . . .
H6 H 0.056724 0.222239 0.312883 0.035 Uiso 1 1 calc R . . . .
B7 B 0.0979(2) 0.29002(13) 0.23143(11) 0.0329(6) Uani 1 1 d . . . . .
H7 H 0.038318 0.267492 0.202981 0.039 Uiso 1 1 calc R . . . .
B8 B 0.1308(2) 0.37609(13) 0.23042(11) 0.0330(6) Uani 1 1 d . . . . .
H8 H 0.092742 0.410825 0.201280 0.040 Uiso 1 1 calc R . . . .
B9 B 0.1616(2) 0.40086(13) 0.29592(11) 0.0326(6) Uani 1 1 d . . . . .
H9A H 0.144306 0.452109 0.310167 0.039 Uiso 1 1 calc R . . . .
B10 B 0.0553(2) 0.34266(13) 0.28302(11) 0.0318(6) Uani 1 1 d . . . . .
H10A H -0.032564 0.355318 0.288495 0.038 Uiso 1 1 calc R . . . .
O2 O 0.6026(9) 0.2543(6) 0.4757(3) 0.066(3) Uani 0.58(2) 1 d D . P A 1
C27 C 0.5945(13) 0.1391(8) 0.4721(3) 0.052(3) Uani 0.58(2) 1 d D . P A 1
C28 C 0.5941(10) 0.0791(8) 0.4988(4) 0.067(3) Uani 0.58(2) 1 d D . P A 1
H28 H 0.595244 0.039100 0.479293 0.081 Uiso 0.58(2) 1 calc R . P A 1
C29 C 0.5922(13) 0.0759(12) 0.5535(5) 0.095(7) Uani 0.58(2) 1 d D . P A 1
H29 H 0.587430 0.034385 0.570697 0.114 Uiso 0.58(2) 1 calc R . P A 1
C30 C 0.5971(13) 0.1323(12) 0.5813(4) 0.098(7) Uani 0.58(2) 1 d D . P A 1
H30 H 0.595793 0.130199 0.618451 0.117 Uiso 0.58(2) 1 calc R . P A 1
C31 C 0.6040(12) 0.1934(10) 0.5570(4) 0.085(5) Uani 0.58(2) 1 d D . P A 1
H31 H 0.606008 0.233046 0.576910 0.102 Uiso 0.58(2) 1 calc R . P A 1
C32 C 0.6080(10) 0.1953(7) 0.5018(3) 0.058(5) Uani 0.58(2) 1 d D . P A 1
C33 C 0.6053(14) 0.3145(7) 0.5051(5) 0.096(4) Uani 0.58(2) 1 d D . P A 1
H33A H 0.603423 0.352269 0.481095 0.144 Uiso 0.58(2) 1 calc GR . P A 1
H33B H 0.672171 0.316173 0.526540 0.144 Uiso 0.58(2) 1 calc GR . P A 1
H33C H 0.541957 0.316346 0.527957 0.144 Uiso 0.58(2) 1 calc GR . P A 1
O2A O 0.6070(14) 0.2291(7) 0.4880(8) 0.095(8) Uani 0.42(2) 1 d D . P A 2
C27A C 0.6016(19) 0.1168(7) 0.4701(4) 0.040(4) Uani 0.42(2) 1 d D . P A 2
C28A C 0.5937(16) 0.0524(7) 0.4870(5) 0.056(3) Uani 0.42(2) 1 d D . P A 2
H28A H 0.589927 0.017565 0.462068 0.067 Uiso 0.42(2) 1 calc R . P A 2
C29A C 0.5912(16) 0.0376(10) 0.5405(6) 0.079(5) Uani 0.42(2) 1 d D . P A 2
H29A H 0.585443 -0.006988 0.551916 0.095 Uiso 0.42(2) 1 calc R . P A 2
C30A C 0.5970(19) 0.0871(13) 0.5757(5) 0.091(8) Uani 0.42(2) 1 d D . P A 2
H30A H 0.597386 0.076608 0.611971 0.110 Uiso 0.42(2) 1 calc R . P A 2
C31A C 0.6024(15) 0.1526(12) 0.5609(5) 0.079(8) Uani 0.42(2) 1 d D . P A 2
H31A H 0.609651 0.186986 0.586064 0.095 Uiso 0.42(2) 1 calc R . P A 2
C32A C 0.5967(13) 0.1663(9) 0.5072(5) 0.050(4) Uani 0.42(2) 1 d D . P A 2
C33A C 0.6029(19) 0.2822(10) 0.5246(11) 0.123(9) Uani 0.42(2) 1 d D . P A 2
H33D H 0.588418 0.323654 0.505962 0.185 Uiso 0.42(2) 1 calc GR . P A 2
H33E H 0.672825 0.285368 0.543504 0.185 Uiso 0.42(2) 1 calc GR . P A 2
H33F H 0.544728 0.273934 0.549585 0.185 Uiso 0.42(2) 1 calc GR . P A 2
C54 C 0.4053(3) 0.5735(2) 0.38535(17) 0.0621(15) Uani 0.615(5) 1 d . U P B 1
C49 C 0.4587(4) 0.5323(2) 0.42096(17) 0.0683(18) Uani 0.615(5) 1 d G U P B 1
H49 H 0.420067 0.497586 0.437489 0.082 Uiso 0.615(5) 1 calc R U P B 1
C50 C 0.5686(4) 0.5419(3) 0.43239(17) 0.084(2) Uani 0.615(5) 1 d G U P B 1
H50 H 0.605101 0.513708 0.456730 0.101 Uiso 0.615(5) 1 calc R U P B 1
C51 C 0.6251(3) 0.5926(3) 0.4082(2) 0.087(2) Uani 0.615(5) 1 d G U P B 1
H51 H 0.700234 0.599173 0.416022 0.104 Uiso 0.615(5) 1 calc R U P B 1
C52 C 0.5717(4) 0.6338(3) 0.3726(2) 0.092(3) Uani 0.615(5) 1 d G U P B 1
H52 H 0.610333 0.668517 0.356072 0.111 Uiso 0.615(5) 1 calc R U P B 1
C53 C 0.4618(4) 0.6242(2) 0.36117(19) 0.0732(19) Uani 0.615(5) 1 d G U P B 1
H53 H 0.425298 0.652397 0.336830 0.088 Uiso 0.615(5) 1 calc R U P B 1
C55 C 0.2914(6) 0.5613(4) 0.3712(3) 0.097(3) Uani 0.615(5) 1 d . U P B 1
H55A H 0.284508 0.555312 0.333196 0.146 Uiso 0.615(5) 1 calc GR U P B 1
H55B H 0.247135 0.599140 0.381861 0.146 Uiso 0.615(5) 1 calc GR U P B 1
H55C H 0.266161 0.521359 0.388942 0.146 Uiso 0.615(5) 1 calc GR U P B 1
C56 C 0.9419(5) 0.4421(3) 0.4062(3) 0.0679(15) Uani 0.772(5) 1 d D U P C 1
H56 H 0.971697 0.419181 0.377282 0.082 Uiso 0.772(5) 1 calc R . P C 1
C57 C 0.9652(5) 0.5075(3) 0.4122(3) 0.0902(17) Uani 0.772(5) 1 d D U P C 1
H57 H 1.013708 0.528767 0.388996 0.108 Uiso 0.772(5) 1 calc R . P C 1
C58 C 0.9183(7) 0.5427(3) 0.4519(3) 0.101(2) Uani 0.772(5) 1 d D U P C 1
H58 H 0.933195 0.588466 0.456089 0.121 Uiso 0.772(5) 1 calc R . P C 1
C59 C 0.8497(6) 0.5108(3) 0.4854(3) 0.110(2) Uani 0.772(5) 1 d D U P C 1
H59 H 0.815813 0.534983 0.512581 0.132 Uiso 0.772(5) 1 calc R . P C 1
C60 C 0.8292(11) 0.4426(4) 0.4799(4) 0.092(2) Uani 0.772(5) 1 d D U P C 1
H60 H 0.782477 0.420894 0.503725 0.110 Uiso 0.772(5) 1 calc R . P C 1
C61 C 0.8762(4) 0.4075(2) 0.44048(19) 0.0629(12) Uani 0.772(5) 1 d D U P C 1
C62 C 0.8566(6) 0.3346(3) 0.4341(4) 0.083(2) Uani 0.772(5) 1 d D U P C 1
H62A H 0.890631 0.319164 0.401881 0.124 Uiso 0.772(5) 1 calc GR . P C 1
H62B H 0.778050 0.326119 0.432046 0.124 Uiso 0.772(5) 1 calc GR . P C 1
H62C H 0.888209 0.310906 0.464155 0.124 Uiso 0.772(5) 1 calc GR . P C 1
C49A C 0.4146(7) 0.5060(3) 0.4264(3) 0.079(3) Uani 0.385(5) 1 d . U P B 2
H49A H 0.414110 0.469987 0.450243 0.095 Uiso 0.385(5) 1 calc R . P B 2
C54A C 0.5063(6) 0.5459(4) 0.4229(3) 0.078(3) Uani 0.385(5) 1 d G U P B 2
H54A H 0.568515 0.537180 0.444376 0.094 Uiso 0.385(5) 1 calc R . P B 2
C53A C 0.5070(6) 0.5986(3) 0.3879(3) 0.067(2) Uani 0.385(5) 1 d G U P B 2
C52A C 0.4160(7) 0.6113(4) 0.3565(3) 0.075(3) Uani 0.385(5) 1 d G U P B 2
H52A H 0.416455 0.647344 0.332614 0.090 Uiso 0.385(5) 1 calc R U P B 2
C51A C 0.3243(6) 0.5714(5) 0.3600(4) 0.110(3) Uani 0.385(5) 1 d G U P B 2
H51A H 0.262049 0.580152 0.338480 0.132 Uiso 0.385(5) 1 calc R U P B 2
C50A C 0.3236(6) 0.5188(4) 0.3949(3) 0.098(3) Uani 0.385(5) 1 d G U P B 2
H50A H 0.260875 0.491473 0.397294 0.117 Uiso 0.385(5) 1 calc R U P B 2
C55A C 0.6023(14) 0.6363(9) 0.3846(6) 0.099(5) Uani 0.385(5) 1 d . U P B 2
H55D H 0.636866 0.639707 0.419366 0.148 Uiso 0.385(5) 1 calc GR . P B 2
H55E H 0.584087 0.680665 0.371730 0.148 Uiso 0.385(5) 1 calc GR . P B 2
H55F H 0.652479 0.614994 0.360455 0.148 Uiso 0.385(5) 1 calc GR . P B 2
C56A C 0.921(2) 0.4146(8) 0.4118(9) 0.074(4) Uani 0.228(5) 1 d D U P C 2
H56A H 0.969037 0.419203 0.383238 0.089 Uiso 0.228(5) 1 calc R . P C 2
C57A C 0.887(2) 0.3532(11) 0.4250(10) 0.081(5) Uani 0.228(5) 1 d D U P C 2
H57A H 0.909236 0.316524 0.404559 0.098 Uiso 0.228(5) 1 calc R . P C 2
C58A C 0.8199(17) 0.3423(9) 0.4675(8) 0.096(5) Uani 0.228(5) 1 d D U P C 2
H58A H 0.798545 0.298938 0.477320 0.115 Uiso 0.228(5) 1 calc R . P C 2
C59A C 0.7861(17) 0.3971(9) 0.4946(8) 0.102(5) Uani 0.228(5) 1 d D U P C 2
H59A H 0.739245 0.392059 0.523484 0.123 Uiso 0.228(5) 1 calc R . P C 2
C60A C 0.821(4) 0.4606(13) 0.4797(16) 0.092(5) Uani 0.228(5) 1 d D U P C 2
H60A H 0.795863 0.497633 0.499011 0.110 Uiso 0.228(5) 1 calc R . P C 2
C61A C 0.8885(15) 0.4712(8) 0.4384(7) 0.088(3) Uani 0.228(5) 1 d D U P C 2
C62A C 0.915(3) 0.5386(11) 0.4201(12) 0.134(8) Uani 0.228(5) 1 d D U P C 2
H62D H 0.980873 0.554335 0.438461 0.201 Uiso 0.228(5) 1 calc GR . P C 2
H62E H 0.854348 0.568375 0.427378 0.201 Uiso 0.228(5) 1 calc GR . P C 2
H62F H 0.927920 0.537649 0.382341 0.201 Uiso 0.228(5) 1 calc GR . P C 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
Si1 O1 1.7893(15) . ?
Si1 N1 1.8935(18) . ?
Si1 N2 1.8385(17) . ?
Si1 C1 2.056(2) . ?
Si1 C3 2.325(2) . ?
Si1 C18 1.818(2) . ?
Si2 N3 1.8262(19) . ?
Si2 N4 1.8283(19) . ?
Si2 C2 1.881(2) . ?
Si2 C18 1.731(2) . ?
Si2 C34 2.282(2) . ?
O1 C26 1.337(2) . ?
O3 C24 1.362(3) . ?
O3 C25 1.419(3) . ?
N1 C3 1.333(3) . ?
N1 C4 1.490(3) . ?
N2 C3 1.346(3) . ?
N2 C14 1.493(3) . ?
N3 C34 1.338(3) . ?
N3 C35 1.495(3) . ?
N4 C34 1.340(3) . ?
N4 C45 1.495(3) . ?
N5 C18 1.445(3) . ?
N5 C19 1.425(3) . ?
N5 C26 1.356(3) . ?
N6 H6B 0.8800 . ?
N6 H6A 0.8800 . ?
N6 C26 1.278(3) . ?
N6 C27 1.415(9) . ?
N6 C27A 1.410(10) . ?
C1 C2 1.692(3) . ?
C1 B1 1.729(3) . ?
C1 B4 1.729(3) . ?
C1 B5 1.719(3) . ?
C1 B6 1.712(3) . ?
C2 B1 1.709(3) . ?
C2 B2 1.719(3) . ?
C2 B3 1.705(3) . ?
C2 B4 1.708(3) . ?
C3 C8 1.494(3) . ?
C4 C5 1.532(3) . ?
C4 C6 1.533(3) . ?
C4 C7 1.531(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6C 0.9800 . ?
C6 H6D 0.9800 . ?
C6 H6E 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.389(3) . ?
C8 C13 1.389(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.528(3) . ?
C14 C16 1.527(3) . ?
C14 C17 1.527(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 C20 1.373(3) . ?
C19 C24 1.388(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.368(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.371(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C34 C39 1.487(3) . ?
C35 C36 1.528(4) . ?
C35 C37 1.529(4) . ?
C35 C38 1.533(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.386(4) . ?
C39 C44 1.396(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.398(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.378(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.360(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.534(3) . ?
C45 C47 1.528(3) . ?
C45 C48 1.527(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
B1 H1 1.1200 . ?
B1 B2 1.783(4) . ?
B1 B6 1.766(3) . ?
B1 B7 1.777(3) . ?
B2 H2 1.1200 . ?
B2 B3 1.771(4) . ?
B2 B7 1.780(4) . ?
B2 B8 1.773(4) . ?
B3 H3 1.1200 . ?
B3 B4 1.783(4) . ?
B3 B8 1.775(3) . ?
B3 B9 1.775(4) . ?
B4 H4 1.1200 . ?
B4 B5 1.759(3) . ?
B4 B9 1.762(3) . ?
B5 H5 1.1200 . ?
B5 B6 1.751(4) . ?
B5 B9 1.780(4) . ?
B5 B10 1.780(4) . ?
B6 H6 1.1200 . ?
B6 B7 1.777(4) . ?
B6 B10 1.779(4) . ?
B7 H7 1.1200 . ?
B7 B8 1.787(4) . ?
B7 B10 1.780(4) . ?
B8 H8 1.1200 . ?
B8 B9 1.781(4) . ?
B8 B10 1.779(4) . ?
B9 H9A 1.1200 . ?
B9 B10 1.784(4) . ?
B10 H10A 1.1200 . ?
O2 C32 1.368(13) . ?
O2 C33 1.432(10) . ?
C27 C28 1.393(10) . ?
C27 C32 1.374(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.398(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.35(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(18) . ?
C31 H31 0.9500 . ?
C31 C32 1.412(11) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O2A C32A 1.369(14) . ?
O2A C33A 1.426(13) . ?
C27A C28A 1.376(13) . ?
C27A C32A 1.381(14) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.401(14) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.35(2) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.38(2) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.400(14) . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C54 C49 1.3900 . ?
C54 C53 1.3900 . ?
C54 C55 1.460(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.3900 . ?
C50 H50 0.9500 . ?
C50 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C53 1.3900 . ?
C53 H53 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56 0.9500 . ?
C56 C57 1.362(8) . ?
C56 C61 1.390(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.373(9) . ?
C58 H58 0.9500 . ?
C58 C59 1.372(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.409(11) . ?
C60 H60 0.9500 . ?
C60 C61 1.369(8) . ?
C61 C62 1.504(8) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C49A H49A 0.9500 . ?
C49A C54A 1.3900 . ?
C49A C50A 1.3900 . ?
C54A H54A 0.9500 . ?
C54A C53A 1.3900 . ?
C53A C52A 1.3900 . ?
C53A C55A 1.401(17) . ?
C52A H52A 0.9500 . ?
C52A C51A 1.3900 . ?
C51A H51A 0.9500 . ?
C51A C50A 1.3900 . ?
C50A H50A 0.9500 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C56A H56A 0.9500 . ?
C56A C57A 1.355(18) . ?
C56A C61A 1.394(15) . ?
C57A H57A 0.9500 . ?
C57A C58A 1.390(19) . ?
C58A H58A 0.9500 . ?
C58A C59A 1.375(17) . ?
C59A H59A 0.9500 . ?
C59A C60A 1.41(2) . ?
C60A H60A 0.9500 . ?
C60A C61A 1.373(17) . ?
C61A C62A 1.478(18) . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 0.9800 . ?

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 N1 85.50(7) . . ?
O1 Si1 N2 98.49(8) . . ?
O1 Si1 C1 161.05(8) . . ?
O1 Si1 C3 91.88(7) . . ?
O1 Si1 C18 86.21(8) . . ?
N1 Si1 C1 89.79(8) . . ?
N1 Si1 C3 34.98(7) . . ?
N2 Si1 N1 70.33(8) . . ?
N2 Si1 C1 97.17(8) . . ?
N2 Si1 C3 35.36(8) . . ?
C1 Si1 C3 94.74(8) . . ?
C18 Si1 N1 161.80(9) . . ?
C18 Si1 N2 127.02(9) . . ?
C18 Si1 C1 92.84(9) . . ?
C18 Si1 C3 161.71(9) . . ?
N3 Si2 N4 71.81(9) . . ?
N3 Si2 C2 110.53(9) . . ?
N3 Si2 C34 35.88(9) . . ?
N4 Si2 C2 112.46(9) . . ?
N4 Si2 C34 35.95(9) . . ?
C2 Si2 C34 115.96(9) . . ?
C18 Si2 N3 129.86(10) . . ?
C18 Si2 N4 127.66(10) . . ?
C18 Si2 C2 102.50(10) . . ?
C18 Si2 C34 141.53(9) . . ?
C26 O1 Si1 116.60(14) . . ?
C24 O3 C25 117.6(2) . . ?
C3 N1 Si1 90.48(13) . . ?
C3 N1 C4 128.82(18) . . ?
C4 N1 Si1 136.32(14) . . ?
C3 N2 Si1 92.44(13) . . ?
C3 N2 C14 129.57(18) . . ?
C14 N2 Si1 137.58(14) . . ?
C34 N3 Si2 90.99(15) . . ?
C34 N3 C35 129.77(19) . . ?
C35 N3 Si2 139.24(16) . . ?
C34 N4 Si2 90.83(14) . . ?
C34 N4 C45 130.21(19) . . ?
C45 N4 Si2 138.84(15) . . ?
C19 N5 C18 123.29(18) . . ?
C26 N5 C18 114.83(17) . . ?
C26 N5 C19 121.72(18) . . ?
C26 N6 H6B 117.2 . . ?
C26 N6 H6A 122.7 . . ?
C26 N6 C27 114.6(7) . . ?
C26 N6 C27A 125.5(9) . . ?
C27 N6 H6A 122.7 . . ?
C27A N6 H6B 117.2 . . ?
C2 C1 Si1 112.80(12) . . ?
C2 C1 B1 59.93(13) . . ?
C2 C1 B4 59.89(13) . . ?
C2 C1 B5 108.22(16) . . ?
C2 C1 B6 108.35(16) . . ?
B1 C1 Si1 113.71(14) . . ?
B1 C1 B4 110.81(17) . . ?
B4 C1 Si1 118.50(14) . . ?
B5 C1 Si1 129.60(15) . . ?
B5 C1 B1 111.56(16) . . ?
B5 C1 B4 61.36(13) . . ?
B6 C1 Si1 126.46(14) . . ?
B6 C1 B1 61.76(14) . . ?
B6 C1 B4 111.15(16) . . ?
B6 C1 B5 61.39(14) . . ?
C1 C2 Si2 108.17(13) . . ?
C1 C2 B1 61.10(13) . . ?
C1 C2 B2 111.87(16) . . ?
C1 C2 B3 112.24(16) . . ?
C1 C2 B4 61.13(13) . . ?
B1 C2 Si2 115.43(14) . . ?
B1 C2 B2 62.66(14) . . ?
B2 C2 Si2 128.98(15) . . ?
B3 C2 Si2 126.71(15) . . ?
B3 C2 B1 113.93(17) . . ?
B3 C2 B2 62.29(14) . . ?
B3 C2 B4 62.97(15) . . ?
B4 C2 Si2 112.59(14) . . ?
B4 C2 B1 112.82(16) . . ?
B4 C2 B2 113.83(17) . . ?
N1 C3 Si1 54.54(10) . . ?
N1 C3 N2 106.72(18) . . ?
N1 C3 C8 126.00(19) . . ?
N2 C3 Si1 52.20(10) . . ?
N2 C3 C8 127.15(19) . . ?
C8 C3 Si1 177.79(16) . . ?
N1 C4 C5 110.40(19) . . ?
N1 C4 C6 112.56(19) . . ?
N1 C4 C7 105.34(18) . . ?
C5 C4 C6 109.90(19) . . ?
C7 C4 C5 109.2(2) . . ?
C7 C4 C6 109.3(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6C 109.5 . . ?
C4 C6 H6D 109.5 . . ?
C4 C6 H6E 109.5 . . ?
H6C C6 H6D 109.5 . . ?
H6C C6 H6E 109.5 . . ?
H6D C6 H6E 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C3 122.25(19) . . ?
C9 C8 C13 119.2(2) . . ?
C13 C8 C3 118.6(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.7(2) . . ?
C13 C12 H12 120.2 . . ?
C8 C13 C12 120.5(2) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
N2 C14 C15 111.59(19) . . ?
N2 C14 C16 111.92(17) . . ?
N2 C14 C17 105.57(17) . . ?
C16 C14 C15 108.46(19) . . ?
C17 C14 C15 109.6(2) . . ?
C17 C14 C16 109.6(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 Si1 120.41(12) . . ?
N5 C18 Si1 109.19(15) . . ?
N5 C18 Si2 124.65(15) . . ?
C20 C19 N5 120.6(2) . . ?
C20 C19 C24 119.3(2) . . ?
C24 C19 N5 120.2(2) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(2) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.7(3) . . ?
C24 C23 H23 120.2 . . ?
O3 C24 C19 115.2(2) . . ?
O3 C24 C23 124.7(2) . . ?
C19 C24 C23 120.1(2) . . ?
O3 C25 H25A 109.5 . . ?
O3 C25 H25B 109.5 . . ?
O3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C26 N5 111.94(18) . . ?
N6 C26 O1 125.9(2) . . ?
N6 C26 N5 122.1(2) . . ?
N3 C34 Si2 53.13(11) . . ?
N3 C34 N4 106.31(19) . . ?
N3 C34 C39 127.5(2) . . ?
N4 C34 Si2 53.22(11) . . ?
N4 C34 C39 126.1(2) . . ?
C39 C34 Si2 175.92(19) . . ?
N3 C35 C36 106.03(19) . . ?
N3 C35 C37 111.3(2) . . ?
N3 C35 C38 110.0(2) . . ?
C36 C35 C37 110.0(2) . . ?
C36 C35 C38 109.0(2) . . ?
C37 C35 C38 110.3(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C34 118.5(3) . . ?
C40 C39 C44 120.6(3) . . ?
C44 C39 C34 120.8(3) . . ?
C39 C40 H40 120.3 . . ?
C39 C40 C41 119.4(4) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 120.3 . . ?
C42 C41 C40 119.3(5) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.4(4) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.6(5) . . ?
C44 C43 H43 119.7 . . ?
C39 C44 H44 120.6 . . ?
C43 C44 C39 118.8(4) . . ?
C43 C44 H44 120.6 . . ?
N4 C45 C46 111.0(2) . . ?
N4 C45 C47 107.47(18) . . ?
N4 C45 C48 110.25(19) . . ?
C47 C45 C46 108.2(2) . . ?
C48 C45 C46 109.7(2) . . ?
C48 C45 C47 110.1(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C1 B1 H1 122.7 . . ?
C1 B1 B2 107.17(17) . . ?
C1 B1 B6 58.64(13) . . ?
C1 B1 B7 106.51(17) . . ?
C2 B1 C1 58.97(13) . . ?
C2 B1 H1 123.9 . . ?
C2 B1 B2 58.95(13) . . ?
C2 B1 B6 105.16(17) . . ?
C2 B1 B7 105.37(18) . . ?
B2 B1 H1 121.6 . . ?
B6 B1 H1 122.4 . . ?
B6 B1 B2 108.06(18) . . ?
B6 B1 B7 60.22(14) . . ?
B7 B1 H1 122.5 . . ?
B7 B1 B2 59.99(14) . . ?
C2 B2 B1 58.39(13) . . ?
C2 B2 H2 124.8 . . ?
C2 B2 B3 58.46(14) . . ?
C2 B2 B7 104.83(18) . . ?
C2 B2 B8 104.85(18) . . ?
B1 B2 H2 121.9 . . ?
B3 B2 B1 107.30(18) . . ?
B3 B2 H2 121.7 . . ?
B3 B2 B7 108.24(19) . . ?
B3 B2 B8 60.10(14) . . ?
B7 B2 B1 59.85(14) . . ?
B7 B2 H2 122.1 . . ?
B8 B2 B1 107.87(18) . . ?
B8 B2 H2 122.1 . . ?
B8 B2 B7 60.41(14) . . ?
C2 B3 B2 59.25(14) . . ?
C2 B3 H3 124.3 . . ?
C2 B3 B4 58.61(13) . . ?
C2 B3 B8 105.39(18) . . ?
C2 B3 B9 104.91(18) . . ?
B2 B3 H3 121.3 . . ?
B2 B3 B4 107.82(18) . . ?
B2 B3 B8 60.01(14) . . ?
B2 B3 B9 108.20(18) . . ?
B4 B3 H3 122.1 . . ?
B8 B3 H3 122.2 . . ?
B8 B3 B4 107.49(18) . . ?
B9 B3 H3 122.4 . . ?
B9 B3 B4 59.37(14) . . ?
B9 B3 B8 60.25(15) . . ?
C1 B4 B3 106.85(18) . . ?
C1 B4 H4 122.6 . . ?
C1 B4 B5 59.04(13) . . ?
C1 B4 B9 107.00(17) . . ?
C2 B4 C1 58.98(13) . . ?
C2 B4 B3 58.43(14) . . ?
C2 B4 H4 124.1 . . ?
C2 B4 B5 105.68(17) . . ?
C2 B4 B9 105.34(18) . . ?
B3 B4 H4 121.8 . . ?
B5 B4 B3 108.56(18) . . ?
B5 B4 H4 121.8 . . ?
B5 B4 B9 60.74(14) . . ?
B9 B4 B3 60.09(14) . . ?
B9 B4 H4 122.2 . . ?
C1 B5 B4 59.61(13) . . ?
C1 B5 H5 123.0 . . ?
C1 B5 B6 59.10(13) . . ?
C1 B5 B9 106.62(17) . . ?
C1 B5 B10 106.85(18) . . ?
B4 B5 H5 121.8 . . ?
B4 B5 B9 59.69(14) . . ?
B4 B5 B10 108.00(19) . . ?
B6 B5 B4 107.89(18) . . ?
B6 B5 H5 121.5 . . ?
B6 B5 B9 108.36(19) . . ?
B6 B5 B10 60.51(14) . . ?
B9 B5 H5 121.9 . . ?
B10 B5 H5 121.7 . . ?
B10 B5 B9 60.17(14) . . ?
C1 B6 B1 59.60(13) . . ?
C1 B6 B5 59.51(13) . . ?
C1 B6 H6 122.7 . . ?
C1 B6 B7 107.24(17) . . ?
C1 B6 B10 107.18(17) . . ?
B1 B6 H6 121.5 . . ?
B1 B6 B7 60.20(14) . . ?
B1 B6 B10 108.22(18) . . ?
B5 B6 B1 108.31(17) . . ?
B5 B6 H6 121.2 . . ?
B5 B6 B7 108.71(19) . . ?
B5 B6 B10 60.53(15) . . ?
B7 B6 H6 121.6 . . ?
B7 B6 B10 60.05(15) . . ?
B10 B6 H6 121.7 . . ?
B1 B7 B2 60.15(14) . . ?
B1 B7 B6 59.58(14) . . ?
B1 B7 H7 121.9 . . ?
B1 B7 B8 107.48(18) . . ?
B1 B7 B10 107.71(18) . . ?
B2 B7 H7 121.8 . . ?
B2 B7 B8 59.61(14) . . ?
B2 B7 B10 107.75(18) . . ?
B6 B7 B2 107.68(17) . . ?
B6 B7 H7 122.0 . . ?
B6 B7 B8 107.47(19) . . ?
B6 B7 B10 60.02(15) . . ?
B8 B7 H7 122.2 . . ?
B10 B7 H7 121.8 . . ?
B10 B7 B8 59.83(15) . . ?
B2 B8 B3 59.89(14) . . ?
B2 B8 B7 59.98(15) . . ?
B2 B8 H8 121.8 . . ?
B2 B8 B9 107.81(18) . . ?
B2 B8 B10 108.08(18) . . ?
B3 B8 B7 107.74(18) . . ?
B3 B8 H8 121.8 . . ?
B3 B8 B9 59.87(15) . . ?
B3 B8 B10 108.10(18) . . ?
B7 B8 H8 121.9 . . ?
B9 B8 B7 107.74(19) . . ?
B9 B8 H8 121.8 . . ?
B10 B8 B7 59.88(15) . . ?
B10 B8 H8 121.6 . . ?
B10 B8 B9 60.15(15) . . ?
B3 B9 B5 107.99(18) . . ?
B3 B9 B8 59.88(14) . . ?
B3 B9 H9A 121.5 . . ?
B3 B9 B10 107.86(19) . . ?
B4 B9 B3 60.54(14) . . ?
B4 B9 B5 59.57(14) . . ?
B4 B9 B8 108.12(18) . . ?
B4 B9 H9A 121.7 . . ?
B4 B9 B10 107.69(18) . . ?
B5 B9 B8 107.72(19) . . ?
B5 B9 H9A 122.0 . . ?
B5 B9 B10 59.90(14) . . ?
B8 B9 H9A 121.8 . . ?
B8 B9 B10 59.85(15) . . ?
B10 B9 H9A 121.9 . . ?
B5 B10 B7 107.35(17) . . ?
B5 B10 B9 59.93(14) . . ?
B5 B10 H10A 122.2 . . ?
B6 B10 B5 58.96(14) . . ?
B6 B10 B7 59.92(15) . . ?
B6 B10 B9 106.95(17) . . ?
B6 B10 H10A 122.4 . . ?
B7 B10 B9 107.94(18) . . ?
B7 B10 H10A 121.7 . . ?
B8 B10 B5 107.85(18) . . ?
B8 B10 B6 107.76(18) . . ?
B8 B10 B7 60.30(15) . . ?
B8 B10 B9 59.99(15) . . ?
B8 B10 H10A 121.5 . . ?
B9 B10 H10A 122.0 . . ?
C32 O2 C33 119.1(9) . . ?
C28 C27 N6 116.7(9) . . ?
C32 C27 N6 124.7(10) . . ?
C32 C27 C28 116.8(9) . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C29 122.0(11) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.2(12) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.4(9) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 120.8 . . ?
C30 C31 C32 118.3(10) . . ?
C32 C31 H31 120.8 . . ?
O2 C32 C27 116.6(9) . . ?
O2 C32 C31 120.5(10) . . ?
C27 C32 C31 121.6(10) . . ?
O2 C33 H33A 109.5 . . ?
O2 C33 H33B 109.5 . . ?
O2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32A O2A C33A 117.3(14) . . ?
C28A C27A N6 124.6(11) . . ?
C28A C27A C32A 117.8(10) . . ?
C32A C27A N6 117.4(10) . . ?
C27A C28A H28A 119.6 . . ?
C27A C28A C29A 120.8(12) . . ?
C29A C28A H28A 119.6 . . ?
C28A C29A H29A 120.3 . . ?
C30A C29A C28A 119.4(13) . . ?
C30A C29A H29A 120.3 . . ?
C29A C30A H30A 118.9 . . ?
C29A C30A C31A 122.2(12) . . ?
C31A C30A H30A 118.9 . . ?
C30A C31A H31A 121.4 . . ?
C30A C31A C32A 117.2(13) . . ?
C32A C31A H31A 121.4 . . ?
O2A C32A C27A 114.9(11) . . ?
O2A C32A C31A 122.1(14) . . ?
C27A C32A C31A 121.9(13) . . ?
O2A C33A H33D 109.5 . . ?
O2A C33A H33E 109.5 . . ?
O2A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C49 C54 C53 120.0 . . ?
C49 C54 C55 120.1(5) . . ?
C53 C54 C55 119.8(5) . . ?
C54 C49 H49 120.0 . . ?
C54 C49 C50 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 H56 118.6 . . ?
C57 C56 C61 122.7(5) . . ?
C61 C56 H56 118.6 . . ?
C56 C57 H57 120.1 . . ?
C56 C57 C58 119.8(6) . . ?
C58 C57 H57 120.1 . . ?
C57 C58 H58 120.4 . . ?
C59 C58 C57 119.2(6) . . ?
C59 C58 H58 120.4 . . ?
C58 C59 H59 119.7 . . ?
C58 C59 C60 120.5(6) . . ?
C60 C59 H59 119.7 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.2(7) . . ?
C61 C60 H60 119.9 . . ?
C56 C61 C62 121.3(5) . . ?
C60 C61 C56 117.4(5) . . ?
C60 C61 C62 121.3(6) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C54A C49A H49A 120.0 . . ?
C54A C49A C50A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C49A C54A H54A 120.0 . . ?
C49A C54A C53A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C54A C53A C55A 118.1(9) . . ?
C52A C53A C54A 120.0 . . ?
C52A C53A C55A 121.9(9) . . ?
C53A C52A H52A 120.0 . . ?
C53A C52A C51A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C50A C51A C52A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C51A C50A C49A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C53A C55A H55D 109.5 . . ?
C53A C55A H55E 109.5 . . ?
C53A C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C57A C56A H56A 118.7 . . ?
C57A C56A C61A 122.6(18) . . ?
C61A C56A H56A 118.7 . . ?
C56A C57A H57A 119.0 . . ?
C56A C57A C58A 122.0(19) . . ?
C58A C57A H57A 119.0 . . ?
C57A C58A H58A 121.6 . . ?
C59A C58A C57A 116.9(16) . . ?
C59A C58A H58A 121.6 . . ?
C58A C59A H59A 119.8 . . ?
C58A C59A C60A 120.4(17) . . ?
C60A C59A H59A 119.8 . . ?
C59A C60A H60A 118.7 . . ?
C61A C60A C59A 123(2) . . ?
C61A C60A H60A 118.7 . . ?
C56A C61A C62A 122.4(17) . . ?
C60A C61A C56A 115.4(17) . . ?
C60A C61A C62A 121.9(17) . . ?
C61A C62A H62D 109.5 . . ?
C61A C62A H62E 109.5 . . ?
C61A C62A H62F 109.5 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 O1 C26 N5 4.2(2) . . . . ?
Si1 O1 C26 N6 -174.7(2) . . . . ?
Si1 N1 C3 N2 -1.21(16) . . . . ?
Si1 N1 C3 C8 -177.36(19) . . . . ?
Si1 N1 C4 C5 -86.5(2) . . . . ?
Si1 N1 C4 C6 150.25(18) . . . . ?
Si1 N1 C4 C7 31.3(3) . . . . ?
Si1 N2 C3 N1 1.25(16) . . . . ?
Si1 N2 C3 C8 177.34(19) . . . . ?
Si1 N2 C14 C15 130.8(2) . . . . ?
Si1 N2 C14 C16 -107.4(2) . . . . ?
Si1 N2 C14 C17 11.8(3) . . . . ?
Si1 C1 C2 Si2 -4.46(17) . . . . ?
Si1 C1 C2 B1 105.11(15) . . . . ?
Si1 C1 C2 B2 143.23(15) . . . . ?
Si1 C1 C2 B3 -148.94(14) . . . . ?
Si1 C1 C2 B4 -110.76(15) . . . . ?
Si1 C1 B1 C2 -103.57(14) . . . . ?
Si1 C1 B1 B2 -138.90(14) . . . . ?
Si1 C1 B1 B6 120.05(16) . . . . ?
Si1 C1 B1 B7 158.12(14) . . . . ?
Si1 C1 B4 C2 101.24(15) . . . . ?
Si1 C1 B4 B3 136.11(15) . . . . ?
Si1 C1 B4 B5 -122.00(17) . . . . ?
Si1 C1 B4 B9 -160.78(14) . . . . ?
Si1 C1 B5 B4 104.70(19) . . . . ?
Si1 C1 B5 B6 -115.29(19) . . . . ?
Si1 C1 B5 B9 142.91(16) . . . . ?
Si1 C1 B5 B10 -153.96(15) . . . . ?
Si1 C1 B6 B1 -99.83(19) . . . . ?
Si1 C1 B6 B5 119.98(19) . . . . ?
Si1 C1 B6 B7 -138.07(16) . . . . ?
Si1 C1 B6 B10 158.74(15) . . . . ?
Si2 N3 C34 N4 2.14(17) . . . . ?
Si2 N3 C34 C39 -175.0(2) . . . . ?
Si2 N3 C35 C36 1.5(3) . . . . ?
Si2 N3 C35 C37 121.2(2) . . . . ?
Si2 N3 C35 C38 -116.2(2) . . . . ?
Si2 N4 C34 N3 -2.14(17) . . . . ?
Si2 N4 C34 C39 175.0(2) . . . . ?
Si2 N4 C45 C46 135.0(2) . . . . ?
Si2 N4 C45 C47 16.8(3) . . . . ?
Si2 N4 C45 C48 -103.2(2) . . . . ?
Si2 C2 B1 C1 97.59(15) . . . . ?
Si2 C2 B1 B2 -122.57(17) . . . . ?
Si2 C2 B1 B6 135.20(15) . . . . ?
Si2 C2 B1 B7 -162.13(15) . . . . ?
Si2 C2 B2 B1 101.7(2) . . . . ?
Si2 C2 B2 B3 -116.3(2) . . . . ?
Si2 C2 B2 B7 141.11(17) . . . . ?
Si2 C2 B2 B8 -156.16(16) . . . . ?
Si2 C2 B3 B2 119.7(2) . . . . ?
Si2 C2 B3 B4 -99.06(19) . . . . ?
Si2 C2 B3 B8 159.56(16) . . . . ?
Si2 C2 B3 B9 -137.78(17) . . . . ?
Si2 C2 B4 C1 -98.99(15) . . . . ?
Si2 C2 B4 B3 120.97(16) . . . . ?
Si2 C2 B4 B5 -136.59(15) . . . . ?
Si2 C2 B4 B9 160.12(14) . . . . ?
O1 Si1 N1 C3 -99.78(13) . . . . ?
O1 Si1 N1 C4 56.6(2) . . . . ?
O1 Si1 N2 C3 81.20(13) . . . . ?
O1 Si1 N2 C14 -91.5(2) . . . . ?
O1 Si1 C18 Si2 -144.56(14) . . . . ?
O1 Si1 C18 N5 9.91(15) . . . . ?
N1 Si1 O1 C26 -172.27(16) . . . . ?
N1 Si1 N2 C3 -0.89(12) . . . . ?
N1 Si1 N2 C14 -173.6(2) . . . . ?
N1 Si1 C18 Si2 -81.5(3) . . . . ?
N1 Si1 C18 N5 73.0(3) . . . . ?
N1 C3 C8 C9 -86.9(3) . . . . ?
N1 C3 C8 C13 91.7(3) . . . . ?
N2 Si1 O1 C26 118.40(16) . . . . ?
N2 Si1 N1 C3 0.90(12) . . . . ?
N2 Si1 N1 C4 157.3(2) . . . . ?
N2 Si1 C18 Si2 117.67(14) . . . . ?
N2 Si1 C18 N5 -87.87(17) . . . . ?
N2 C3 C8 C9 97.7(3) . . . . ?
N2 C3 C8 C13 -83.7(3) . . . . ?
N3 Si2 N4 C34 1.58(13) . . . . ?
N3 Si2 N4 C45 -174.6(2) . . . . ?
N3 Si2 C2 C1 155.10(13) . . . . ?
N3 Si2 C2 B1 89.12(16) . . . . ?
N3 Si2 C2 B2 14.8(2) . . . . ?
N3 Si2 C2 B3 -67.0(2) . . . . ?
N3 Si2 C2 B4 -139.35(14) . . . . ?
N3 Si2 C18 Si1 -151.09(11) . . . . ?
N3 Si2 C18 N5 58.6(2) . . . . ?
N3 C34 C39 C40 98.1(3) . . . . ?
N3 C34 C39 C44 -84.3(4) . . . . ?
N4 Si2 N3 C34 -1.58(13) . . . . ?
N4 Si2 N3 C35 178.1(3) . . . . ?
N4 Si2 C2 C1 -126.78(13) . . . . ?
N4 Si2 C2 B1 167.24(14) . . . . ?
N4 Si2 C2 B2 92.9(2) . . . . ?
N4 Si2 C2 B3 11.1(2) . . . . ?
N4 Si2 C2 B4 -61.23(17) . . . . ?
N4 Si2 C18 Si1 111.40(14) . . . . ?
N4 Si2 C18 N5 -38.9(2) . . . . ?
N4 C34 C39 C40 -78.4(3) . . . . ?
N4 C34 C39 C44 99.2(4) . . . . ?
N5 C19 C20 C21 -179.6(2) . . . . ?
N5 C19 C24 O3 1.9(3) . . . . ?
N5 C19 C24 C23 -178.3(2) . . . . ?
N6 C27 C28 C29 174.1(12) . . . . ?
N6 C27 C32 O2 19(2) . . . . ?
N6 C27 C32 C31 -174.1(12) . . . . ?
N6 C27A C28A C29A 178.6(18) . . . . ?
N6 C27A C32A O2A -5(3) . . . . ?
N6 C27A C32A C31A -173.3(14) . . . . ?
C1 Si1 O1 C26 -96.2(3) . . . . ?
C1 Si1 N1 C3 98.59(13) . . . . ?
C1 Si1 N1 C4 -105.0(2) . . . . ?
C1 Si1 N2 C3 -88.09(13) . . . . ?
C1 Si1 N2 C14 99.2(2) . . . . ?
C1 Si1 C18 Si2 16.49(14) . . . . ?
C1 Si1 C18 N5 170.96(15) . . . . ?
C1 C2 B1 B2 139.84(17) . . . . ?
C1 C2 B1 B6 37.62(15) . . . . ?
C1 C2 B1 B7 100.28(18) . . . . ?
C1 C2 B2 B1 -37.47(16) . . . . ?
C1 C2 B2 B3 104.46(18) . . . . ?
C1 C2 B2 B7 1.9(2) . . . . ?
C1 C2 B2 B8 64.6(2) . . . . ?
C1 C2 B3 B2 -103.87(18) . . . . ?
C1 C2 B3 B4 37.41(16) . . . . ?
C1 C2 B3 B8 -64.0(2) . . . . ?
C1 C2 B3 B9 -1.3(2) . . . . ?
C1 C2 B4 B3 -140.04(17) . . . . ?
C1 C2 B4 B5 -37.60(15) . . . . ?
C1 C2 B4 B9 -100.89(18) . . . . ?
C1 B1 B2 C2 35.34(15) . . . . ?
C1 B1 B2 B3 1.9(2) . . . . ?
C1 B1 B2 B7 -99.49(18) . . . . ?
C1 B1 B2 B8 -61.4(2) . . . . ?
C1 B1 B6 B5 35.53(16) . . . . ?
C1 B1 B6 B7 137.06(18) . . . . ?
C1 B1 B6 B10 99.64(19) . . . . ?
C1 B1 B7 B2 100.63(19) . . . . ?
C1 B1 B7 B6 -37.35(16) . . . . ?
C1 B1 B7 B8 63.0(2) . . . . ?
C1 B1 B7 B10 -0.1(2) . . . . ?
C1 B4 B5 B6 -35.41(16) . . . . ?
C1 B4 B5 B9 -136.64(19) . . . . ?
C1 B4 B5 B10 -99.37(19) . . . . ?
C1 B4 B9 B3 -100.01(19) . . . . ?
C1 B4 B9 B5 38.00(16) . . . . ?
C1 B4 B9 B8 -62.3(2) . . . . ?
C1 B4 B9 B10 0.9(2) . . . . ?
C1 B5 B6 B1 -35.57(16) . . . . ?
C1 B5 B6 B7 -99.43(18) . . . . ?
C1 B5 B6 B10 -136.61(18) . . . . ?
C1 B5 B9 B3 -0.4(2) . . . . ?
C1 B5 B9 B4 -38.17(16) . . . . ?
C1 B5 B9 B8 62.8(2) . . . . ?
C1 B5 B9 B10 100.23(19) . . . . ?
C1 B5 B10 B6 38.02(16) . . . . ?
C1 B5 B10 B7 1.2(2) . . . . ?
C1 B5 B10 B8 -62.4(2) . . . . ?
C1 B5 B10 B9 -99.84(18) . . . . ?
C1 B6 B7 B1 37.97(16) . . . . ?
C1 B6 B7 B2 0.4(2) . . . . ?
C1 B6 B7 B8 -62.4(2) . . . . ?
C1 B6 B7 B10 -100.26(19) . . . . ?
C1 B6 B10 B5 -38.29(16) . . . . ?
C1 B6 B10 B7 100.37(19) . . . . ?
C1 B6 B10 B8 62.2(2) . . . . ?
C1 B6 B10 B9 -0.9(2) . . . . ?
C2 Si2 N3 C34 106.26(14) . . . . ?
C2 Si2 N3 C35 -74.1(2) . . . . ?
C2 Si2 N4 C34 -103.70(14) . . . . ?
C2 Si2 N4 C45 80.1(2) . . . . ?
C2 Si2 C18 Si1 -20.32(16) . . . . ?
C2 Si2 C18 N5 -170.66(18) . . . . ?
C2 C1 B1 B2 -35.33(15) . . . . ?
C2 C1 B1 B6 -136.38(17) . . . . ?
C2 C1 B1 B7 -98.30(18) . . . . ?
C2 C1 B4 B3 34.87(15) . . . . ?
C2 C1 B4 B5 136.77(18) . . . . ?
C2 C1 B4 B9 97.99(18) . . . . ?
C2 C1 B5 B4 -38.60(16) . . . . ?
C2 C1 B5 B6 101.42(18) . . . . ?
C2 C1 B5 B9 -0.4(2) . . . . ?
C2 C1 B5 B10 62.7(2) . . . . ?
C2 C1 B6 B1 38.98(16) . . . . ?
C2 C1 B6 B5 -101.21(18) . . . . ?
C2 C1 B6 B7 0.7(2) . . . . ?
C2 C1 B6 B10 -62.4(2) . . . . ?
C2 B1 B2 B3 -33.39(15) . . . . ?
C2 B1 B2 B7 -134.83(19) . . . . ?
C2 B1 B2 B8 -96.77(19) . . . . ?
C2 B1 B6 C1 -37.77(15) . . . . ?
C2 B1 B6 B5 -2.2(2) . . . . ?
C2 B1 B6 B7 99.29(19) . . . . ?
C2 B1 B6 B10 61.9(2) . . . . ?
C2 B1 B7 B2 39.06(16) . . . . ?
C2 B1 B7 B6 -98.92(18) . . . . ?
C2 B1 B7 B8 1.4(2) . . . . ?
C2 B1 B7 B10 -61.6(2) . . . . ?
C2 B2 B3 B4 -34.11(15) . . . . ?
C2 B2 B3 B8 -134.42(19) . . . . ?
C2 B2 B3 B9 -96.87(19) . . . . ?
C2 B2 B7 B1 -38.67(16) . . . . ?
C2 B2 B7 B6 -1.4(2) . . . . ?
C2 B2 B7 B8 98.89(19) . . . . ?
C2 B2 B7 B10 62.0(2) . . . . ?
C2 B2 B8 B3 39.04(16) . . . . ?
C2 B2 B8 B7 -98.86(19) . . . . ?
C2 B2 B8 B9 1.7(2) . . . . ?
C2 B2 B8 B10 -61.8(2) . . . . ?
C2 B3 B4 C1 -35.11(14) . . . . ?
C2 B3 B4 B5 -97.37(18) . . . . ?
C2 B3 B4 B9 -135.38(18) . . . . ?
C2 B3 B8 B2 -39.54(17) . . . . ?
C2 B3 B8 B7 -2.0(2) . . . . ?
C2 B3 B8 B9 98.63(19) . . . . ?
C2 B3 B8 B10 61.3(2) . . . . ?
C2 B3 B9 B4 38.35(16) . . . . ?
C2 B3 B9 B5 1.0(2) . . . . ?
C2 B3 B9 B8 -99.44(19) . . . . ?
C2 B3 B9 B10 -62.3(2) . . . . ?
C2 B4 B5 C1 37.57(15) . . . . ?
C2 B4 B5 B6 2.2(2) . . . . ?
C2 B4 B5 B9 -99.07(19) . . . . ?
C2 B4 B5 B10 -61.8(2) . . . . ?
C2 B4 B9 B3 -38.36(16) . . . . ?
C2 B4 B9 B5 99.65(18) . . . . ?
C2 B4 B9 B8 -0.7(2) . . . . ?
C2 B4 B9 B10 62.6(2) . . . . ?
C3 Si1 O1 C26 153.31(16) . . . . ?
C3 Si1 N1 C4 156.4(3) . . . . ?
C3 Si1 N2 C14 -172.7(3) . . . . ?
C3 Si1 C18 Si2 130.9(2) . . . . ?
C3 Si1 C18 N5 -74.6(3) . . . . ?
C3 N1 C4 C5 62.5(3) . . . . ?
C3 N1 C4 C6 -60.7(3) . . . . ?
C3 N1 C4 C7 -179.6(2) . . . . ?
C3 N2 C14 C15 -39.8(3) . . . . ?
C3 N2 C14 C16 82.0(3) . . . . ?
C3 N2 C14 C17 -158.8(2) . . . . ?
C3 C8 C9 C10 177.3(2) . . . . ?
C3 C8 C13 C12 -178.5(2) . . . . ?
C4 N1 C3 Si1 -159.2(2) . . . . ?
C4 N1 C3 N2 -160.42(19) . . . . ?
C4 N1 C3 C8 23.4(3) . . . . ?
C8 C9 C10 C11 1.0(4) . . . . ?
C9 C8 C13 C12 0.1(4) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C10 C11 C12 C13 -1.6(4) . . . . ?
C11 C12 C13 C8 1.3(4) . . . . ?
C13 C8 C9 C10 -1.3(4) . . . . ?
C14 N2 C3 Si1 173.7(2) . . . . ?
C14 N2 C3 N1 174.90(18) . . . . ?
C14 N2 C3 C8 -9.0(3) . . . . ?
C18 Si1 O1 C26 -8.48(17) . . . . ?
C18 Si1 N1 C3 -162.9(3) . . . . ?
C18 Si1 N1 C4 -6.5(4) . . . . ?
C18 Si1 N2 C3 172.86(13) . . . . ?
C18 Si1 N2 C14 0.1(3) . . . . ?
C18 Si2 N3 C34 -125.87(15) . . . . ?
C18 Si2 N3 C35 53.8(3) . . . . ?
C18 Si2 N4 C34 128.35(15) . . . . ?
C18 Si2 N4 C45 -47.8(3) . . . . ?
C18 Si2 C2 C1 13.46(16) . . . . ?
C18 Si2 C2 B1 -52.51(17) . . . . ?
C18 Si2 C2 B2 -126.88(19) . . . . ?
C18 Si2 C2 B3 151.33(19) . . . . ?
C18 Si2 C2 B4 79.01(16) . . . . ?
C18 N5 C19 C20 98.2(3) . . . . ?
C18 N5 C19 C24 -82.8(3) . . . . ?
C18 N5 C26 O1 4.3(3) . . . . ?
C18 N5 C26 N6 -176.7(2) . . . . ?
C19 N5 C18 Si1 174.06(17) . . . . ?
C19 N5 C18 Si2 -32.8(3) . . . . ?
C19 N5 C26 O1 179.90(19) . . . . ?
C19 N5 C26 N6 -1.1(4) . . . . ?
C19 C20 C21 C22 -2.6(4) . . . . ?
C20 C19 C24 O3 -179.1(2) . . . . ?
C20 C19 C24 C23 0.6(4) . . . . ?
C20 C21 C22 C23 1.7(4) . . . . ?
C21 C22 C23 C24 0.4(4) . . . . ?
C22 C23 C24 O3 178.2(3) . . . . ?
C22 C23 C24 C19 -1.6(4) . . . . ?
C24 C19 C20 C21 1.5(4) . . . . ?
C25 O3 C24 C19 -176.4(3) . . . . ?
C25 O3 C24 C23 3.9(4) . . . . ?
C26 N5 C18 Si1 -10.4(2) . . . . ?
C26 N5 C18 Si2 142.70(18) . . . . ?
C26 N5 C19 C20 -77.0(3) . . . . ?
C26 N5 C19 C24 101.9(3) . . . . ?
C26 N6 C27 C28 122.6(12) . . . . ?
C26 N6 C27 C32 -73.3(16) . . . . ?
C26 N6 C27A C28A 106.1(19) . . . . ?
C26 N6 C27A C32A -69(2) . . . . ?
C34 Si2 N3 C35 179.7(3) . . . . ?
C34 Si2 N4 C45 -176.2(3) . . . . ?
C34 Si2 C2 C1 -166.16(13) . . . . ?
C34 Si2 C2 B1 127.86(15) . . . . ?
C34 Si2 C2 B2 53.5(2) . . . . ?
C34 Si2 C2 B3 -28.3(2) . . . . ?
C34 Si2 C2 B4 -100.61(16) . . . . ?
C34 Si2 C18 Si1 159.14(12) . . . . ?
C34 Si2 C18 N5 8.8(3) . . . . ?
C34 N3 C35 C36 -178.9(2) . . . . ?
C34 N3 C35 C37 -59.3(3) . . . . ?
C34 N3 C35 C38 63.3(3) . . . . ?
C34 N4 C45 C46 -40.0(3) . . . . ?
C34 N4 C45 C47 -158.2(2) . . . . ?
C34 N4 C45 C48 81.8(3) . . . . ?
C34 C39 C40 C41 176.3(3) . . . . ?
C34 C39 C44 C43 -176.6(3) . . . . ?
C35 N3 C34 Si2 -179.7(3) . . . . ?
C35 N3 C34 N4 -177.6(2) . . . . ?
C35 N3 C34 C39 5.3(4) . . . . ?
C39 C40 C41 C42 0.8(6) . . . . ?
C40 C39 C44 C43 0.9(5) . . . . ?
C40 C41 C42 C43 0.1(8) . . . . ?
C41 C42 C43 C44 -0.6(8) . . . . ?
C42 C43 C44 C39 0.0(7) . . . . ?
C44 C39 C40 C41 -1.3(5) . . . . ?
C45 N4 C34 Si2 176.7(3) . . . . ?
C45 N4 C34 N3 174.6(2) . . . . ?
C45 N4 C34 C39 -8.3(4) . . . . ?
B1 C1 C2 Si2 -109.57(15) . . . . ?
B1 C1 C2 B2 38.11(17) . . . . ?
B1 C1 C2 B3 105.95(19) . . . . ?
B1 C1 C2 B4 144.12(17) . . . . ?
B1 C1 B4 C2 -32.86(15) . . . . ?
B1 C1 B4 B3 2.0(2) . . . . ?
B1 C1 B4 B5 103.91(18) . . . . ?
B1 C1 B4 B9 65.1(2) . . . . ?
B1 C1 B5 B4 -102.67(18) . . . . ?
B1 C1 B5 B6 37.34(17) . . . . ?
B1 C1 B5 B9 -64.5(2) . . . . ?
B1 C1 B5 B10 -1.3(2) . . . . ?
B1 C1 B6 B5 -140.19(18) . . . . ?
B1 C1 B6 B7 -38.24(17) . . . . ?
B1 C1 B6 B10 -101.4(2) . . . . ?
B1 C2 B2 B3 141.93(18) . . . . ?
B1 C2 B2 B7 39.38(16) . . . . ?
B1 C2 B2 B8 102.10(19) . . . . ?
B1 C2 B3 B2 -36.81(18) . . . . ?
B1 C2 B3 B4 104.48(19) . . . . ?
B1 C2 B3 B8 3.1(2) . . . . ?
B1 C2 B3 B9 65.8(2) . . . . ?
B1 C2 B4 C1 33.83(16) . . . . ?
B1 C2 B4 B3 -106.22(19) . . . . ?
B1 C2 B4 B5 -3.8(2) . . . . ?
B1 C2 B4 B9 -67.1(2) . . . . ?
B1 B2 B3 C2 33.37(15) . . . . ?
B1 B2 B3 B4 -0.7(2) . . . . ?
B1 B2 B3 B8 -101.05(19) . . . . ?
B1 B2 B3 B9 -63.5(2) . . . . ?
B1 B2 B7 B6 37.29(17) . . . . ?
B1 B2 B7 B8 137.56(19) . . . . ?
B1 B2 B7 B10 100.6(2) . . . . ?
B1 B2 B8 B3 100.08(19) . . . . ?
B1 B2 B8 B7 -37.81(17) . . . . ?
B1 B2 B8 B9 62.8(2) . . . . ?
B1 B2 B8 B10 -0.8(2) . . . . ?
B1 B6 B7 B2 -37.55(17) . . . . ?
B1 B6 B7 B8 -100.40(19) . . . . ?
B1 B6 B7 B10 -138.23(18) . . . . ?
B1 B6 B10 B5 -101.17(19) . . . . ?
B1 B6 B10 B7 37.48(17) . . . . ?
B1 B6 B10 B8 -0.6(2) . . . . ?
B1 B6 B10 B9 -63.8(2) . . . . ?
B1 B7 B8 B2 37.85(17) . . . . ?
B1 B7 B8 B3 0.3(2) . . . . ?
B1 B7 B8 B9 -62.9(2) . . . . ?
B1 B7 B8 B10 -100.7(2) . . . . ?
B1 B7 B10 B5 -0.7(2) . . . . ?
B1 B7 B10 B6 -37.08(17) . . . . ?
B1 B7 B10 B8 100.32(19) . . . . ?
B1 B7 B10 B9 62.5(2) . . . . ?
B2 C2 B1 C1 -139.84(17) . . . . ?
B2 C2 B1 B6 -102.23(19) . . . . ?
B2 C2 B1 B7 -39.56(17) . . . . ?
B2 C2 B3 B4 141.29(18) . . . . ?
B2 C2 B3 B8 39.91(17) . . . . ?
B2 C2 B3 B9 102.57(19) . . . . ?
B2 C2 B4 C1 102.79(18) . . . . ?
B2 C2 B4 B3 -37.25(17) . . . . ?
B2 C2 B4 B5 65.2(2) . . . . ?
B2 C2 B4 B9 1.9(2) . . . . ?
B2 B1 B6 C1 -99.49(18) . . . . ?
B2 B1 B6 B5 -64.0(2) . . . . ?
B2 B1 B6 B7 37.57(17) . . . . ?
B2 B1 B6 B10 0.1(2) . . . . ?
B2 B1 B7 B6 -137.98(19) . . . . ?
B2 B1 B7 B8 -37.61(17) . . . . ?
B2 B1 B7 B10 -100.7(2) . . . . ?
B2 B3 B4 C1 -0.7(2) . . . . ?
B2 B3 B4 C2 34.37(16) . . . . ?
B2 B3 B4 B5 -63.0(2) . . . . ?
B2 B3 B4 B9 -101.00(19) . . . . ?
B2 B3 B8 B7 37.56(18) . . . . ?
B2 B3 B8 B9 138.18(19) . . . . ?
B2 B3 B8 B10 100.8(2) . . . . ?
B2 B3 B9 B4 100.35(19) . . . . ?
B2 B3 B9 B5 63.0(2) . . . . ?
B2 B3 B9 B8 -37.44(17) . . . . ?
B2 B3 B9 B10 -0.3(2) . . . . ?
B2 B7 B8 B3 -37.52(18) . . . . ?
B2 B7 B8 B9 -100.72(19) . . . . ?
B2 B7 B8 B10 -138.56(19) . . . . ?
B2 B7 B10 B5 -64.2(2) . . . . ?
B2 B7 B10 B6 -100.57(19) . . . . ?
B2 B7 B10 B8 36.83(17) . . . . ?
B2 B7 B10 B9 -1.0(2) . . . . ?
B2 B8 B9 B3 37.30(17) . . . . ?
B2 B8 B9 B4 -0.7(2) . . . . ?
B2 B8 B9 B5 -63.6(2) . . . . ?
B2 B8 B9 B10 -101.04(19) . . . . ?
B2 B8 B10 B5 63.1(2) . . . . ?
B2 B8 B10 B6 0.9(2) . . . . ?
B2 B8 B10 B7 -37.07(17) . . . . ?
B2 B8 B10 B9 100.58(19) . . . . ?
B3 C2 B1 C1 -103.18(19) . . . . ?
B3 C2 B1 B2 36.67(18) . . . . ?
B3 C2 B1 B6 -65.6(2) . . . . ?
B3 C2 B1 B7 -2.9(2) . . . . ?
B3 C2 B2 B1 -141.93(18) . . . . ?
B3 C2 B2 B7 -102.56(19) . . . . ?
B3 C2 B2 B8 -39.84(17) . . . . ?
B3 C2 B4 C1 140.04(17) . . . . ?
B3 C2 B4 B5 102.45(19) . . . . ?
B3 C2 B4 B9 39.15(16) . . . . ?
B3 B2 B7 B1 -99.82(19) . . . . ?
B3 B2 B7 B6 -62.5(2) . . . . ?
B3 B2 B7 B8 37.74(17) . . . . ?
B3 B2 B7 B10 0.8(2) . . . . ?
B3 B2 B8 B7 -137.89(19) . . . . ?
B3 B2 B8 B9 -37.29(17) . . . . ?
B3 B2 B8 B10 -100.9(2) . . . . ?
B3 B4 B5 C1 98.92(18) . . . . ?
B3 B4 B5 B6 63.5(2) . . . . ?
B3 B4 B5 B9 -37.72(17) . . . . ?
B3 B4 B5 B10 -0.4(2) . . . . ?
B3 B4 B9 B5 138.01(19) . . . . ?
B3 B4 B9 B8 37.69(17) . . . . ?
B3 B4 B9 B10 100.9(2) . . . . ?
B3 B8 B9 B4 -37.98(17) . . . . ?
B3 B8 B9 B5 -100.93(18) . . . . ?
B3 B8 B9 B10 -138.34(19) . . . . ?
B3 B8 B10 B5 -0.2(2) . . . . ?
B3 B8 B10 B6 -62.5(2) . . . . ?
B3 B8 B10 B7 -100.43(19) . . . . ?
B3 B8 B10 B9 37.22(17) . . . . ?
B3 B9 B10 B5 100.86(19) . . . . ?
B3 B9 B10 B6 63.9(2) . . . . ?
B3 B9 B10 B7 0.8(2) . . . . ?
B3 B9 B10 B8 -37.16(17) . . . . ?
B4 C1 C2 Si2 106.30(15) . . . . ?
B4 C1 C2 B1 -144.12(17) . . . . ?
B4 C1 C2 B2 -106.01(19) . . . . ?
B4 C1 C2 B3 -38.17(17) . . . . ?
B4 C1 B1 C2 32.84(15) . . . . ?
B4 C1 B1 B2 -2.5(2) . . . . ?
B4 C1 B1 B6 -103.53(18) . . . . ?
B4 C1 B1 B7 -65.5(2) . . . . ?
B4 C1 B5 B6 140.01(19) . . . . ?
B4 C1 B5 B9 38.21(17) . . . . ?
B4 C1 B5 B10 101.34(19) . . . . ?
B4 C1 B6 B1 102.98(18) . . . . ?
B4 C1 B6 B5 -37.21(17) . . . . ?
B4 C1 B6 B7 64.7(2) . . . . ?
B4 C1 B6 B10 1.6(2) . . . . ?
B4 C2 B1 C1 -33.83(16) . . . . ?
B4 C2 B1 B2 106.01(19) . . . . ?
B4 C2 B1 B6 3.8(2) . . . . ?
B4 C2 B1 B7 66.4(2) . . . . ?
B4 C2 B2 B1 -104.42(19) . . . . ?
B4 C2 B2 B3 37.52(17) . . . . ?
B4 C2 B2 B7 -65.0(2) . . . . ?
B4 C2 B2 B8 -2.3(2) . . . . ?
B4 C2 B3 B2 -141.29(18) . . . . ?
B4 C2 B3 B8 -101.37(19) . . . . ?
B4 C2 B3 B9 -38.72(16) . . . . ?
B4 B3 B8 B2 -100.87(19) . . . . ?
B4 B3 B8 B7 -63.3(2) . . . . ?
B4 B3 B8 B9 37.30(17) . . . . ?
B4 B3 B8 B10 0.0(2) . . . . ?
B4 B3 B9 B5 -37.34(17) . . . . ?
B4 B3 B9 B8 -137.80(19) . . . . ?
B4 B3 B9 B10 -100.6(2) . . . . ?
B4 B5 B6 C1 35.63(16) . . . . ?
B4 B5 B6 B1 0.1(2) . . . . ?
B4 B5 B6 B7 -63.8(2) . . . . ?
B4 B5 B6 B10 -101.0(2) . . . . ?
B4 B5 B9 B3 37.77(17) . . . . ?
B4 B5 B9 B8 101.01(19) . . . . ?
B4 B5 B9 B10 138.40(19) . . . . ?
B4 B5 B10 B6 100.80(19) . . . . ?
B4 B5 B10 B7 64.0(2) . . . . ?
B4 B5 B10 B8 0.4(2) . . . . ?
B4 B5 B10 B9 -37.06(17) . . . . ?
B4 B9 B10 B5 36.93(17) . . . . ?
B4 B9 B10 B6 0.0(2) . . . . ?
B4 B9 B10 B7 -63.1(2) . . . . ?
B4 B9 B10 B8 -101.09(19) . . . . ?
B5 C1 C2 Si2 145.56(14) . . . . ?
B5 C1 C2 B1 -104.86(18) . . . . ?
B5 C1 C2 B2 -66.7(2) . . . . ?
B5 C1 C2 B3 1.1(2) . . . . ?
B5 C1 C2 B4 39.26(16) . . . . ?
B5 C1 B1 C2 99.19(17) . . . . ?
B5 C1 B1 B2 63.9(2) . . . . ?
B5 C1 B1 B6 -37.19(17) . . . . ?
B5 C1 B1 B7 0.9(2) . . . . ?
B5 C1 B4 C2 -136.77(18) . . . . ?
B5 C1 B4 B3 -101.90(19) . . . . ?
B5 C1 B4 B9 -38.78(17) . . . . ?
B5 C1 B6 B1 140.19(18) . . . . ?
B5 C1 B6 B7 101.94(19) . . . . ?
B5 C1 B6 B10 38.76(17) . . . . ?
B5 B4 B9 B3 -138.01(19) . . . . ?
B5 B4 B9 B8 -100.3(2) . . . . ?
B5 B4 B9 B10 -37.08(18) . . . . ?
B5 B6 B7 B1 100.85(18) . . . . ?
B5 B6 B7 B2 63.3(2) . . . . ?
B5 B6 B7 B8 0.5(2) . . . . ?
B5 B6 B7 B10 -37.38(16) . . . . ?
B5 B6 B10 B7 138.66(18) . . . . ?
B5 B6 B10 B8 100.54(19) . . . . ?
B5 B6 B10 B9 37.37(17) . . . . ?
B5 B9 B10 B6 -36.94(17) . . . . ?
B5 B9 B10 B7 -100.07(19) . . . . ?
B5 B9 B10 B8 -138.02(18) . . . . ?
B6 C1 C2 Si2 -149.39(14) . . . . ?
B6 C1 C2 B1 -39.82(16) . . . . ?
B6 C1 C2 B2 -1.7(2) . . . . ?
B6 C1 C2 B3 66.1(2) . . . . ?
B6 C1 C2 B4 104.31(18) . . . . ?
B6 C1 B1 C2 136.38(17) . . . . ?
B6 C1 B1 B2 101.05(18) . . . . ?
B6 C1 B1 B7 38.07(16) . . . . ?
B6 C1 B4 C2 -99.54(18) . . . . ?
B6 C1 B4 B3 -64.7(2) . . . . ?
B6 C1 B4 B5 37.22(18) . . . . ?
B6 C1 B4 B9 -1.6(2) . . . . ?
B6 C1 B5 B4 -140.01(19) . . . . ?
B6 C1 B5 B9 -101.80(19) . . . . ?
B6 C1 B5 B10 -38.67(17) . . . . ?
B6 B1 B2 C2 97.16(18) . . . . ?
B6 B1 B2 B3 63.8(2) . . . . ?
B6 B1 B2 B7 -37.67(17) . . . . ?
B6 B1 B2 B8 0.4(2) . . . . ?
B6 B1 B7 B2 137.98(19) . . . . ?
B6 B1 B7 B8 100.4(2) . . . . ?
B6 B1 B7 B10 37.28(17) . . . . ?
B6 B5 B9 B3 -62.7(2) . . . . ?
B6 B5 B9 B4 -100.43(19) . . . . ?
B6 B5 B9 B8 0.6(2) . . . . ?
B6 B5 B9 B10 37.98(16) . . . . ?
B6 B5 B10 B7 -36.79(17) . . . . ?
B6 B5 B10 B8 -100.4(2) . . . . ?
B6 B5 B10 B9 -137.86(18) . . . . ?
B6 B7 B8 B2 100.64(19) . . . . ?
B6 B7 B8 B3 63.1(2) . . . . ?
B6 B7 B8 B9 -0.1(2) . . . . ?
B6 B7 B8 B10 -37.92(16) . . . . ?
B6 B7 B10 B5 36.37(16) . . . . ?
B6 B7 B10 B8 137.40(18) . . . . ?
B6 B7 B10 B9 99.59(19) . . . . ?
B7 B1 B2 C2 134.83(19) . . . . ?
B7 B1 B2 B3 101.44(19) . . . . ?
B7 B1 B2 B8 38.06(17) . . . . ?
B7 B1 B6 C1 -137.06(18) . . . . ?
B7 B1 B6 B5 -101.5(2) . . . . ?
B7 B1 B6 B10 -37.42(17) . . . . ?
B7 B2 B3 C2 96.54(19) . . . . ?
B7 B2 B3 B4 62.4(2) . . . . ?
B7 B2 B3 B8 -37.87(17) . . . . ?
B7 B2 B3 B9 -0.3(2) . . . . ?
B7 B2 B8 B3 137.89(19) . . . . ?
B7 B2 B8 B9 100.6(2) . . . . ?
B7 B2 B8 B10 37.03(17) . . . . ?
B7 B6 B10 B5 -138.66(18) . . . . ?
B7 B6 B10 B8 -38.12(17) . . . . ?
B7 B6 B10 B9 -101.3(2) . . . . ?
B7 B8 B9 B3 100.62(19) . . . . ?
B7 B8 B9 B4 62.6(2) . . . . ?
B7 B8 B9 B5 -0.3(2) . . . . ?
B7 B8 B9 B10 -37.72(16) . . . . ?
B7 B8 B10 B5 100.20(19) . . . . ?
B7 B8 B10 B6 37.95(17) . . . . ?
B7 B8 B10 B9 137.65(18) . . . . ?
B8 B2 B3 C2 134.42(19) . . . . ?
B8 B2 B3 B4 100.31(19) . . . . ?
B8 B2 B3 B9 37.55(17) . . . . ?
B8 B2 B7 B1 -137.56(19) . . . . ?
B8 B2 B7 B6 -100.3(2) . . . . ?
B8 B2 B7 B10 -36.92(17) . . . . ?
B8 B3 B4 C1 62.6(2) . . . . ?
B8 B3 B4 C2 97.68(19) . . . . ?
B8 B3 B4 B5 0.3(2) . . . . ?
B8 B3 B4 B9 -37.70(17) . . . . ?
B8 B3 B9 B4 137.80(19) . . . . ?
B8 B3 B9 B5 100.5(2) . . . . ?
B8 B3 B9 B10 37.15(17) . . . . ?
B8 B7 B10 B5 -101.03(19) . . . . ?
B8 B7 B10 B6 -137.40(18) . . . . ?
B8 B7 B10 B9 -37.82(17) . . . . ?
B8 B9 B10 B5 138.02(18) . . . . ?
B8 B9 B10 B6 101.1(2) . . . . ?
B8 B9 B10 B7 37.95(17) . . . . ?
B9 B3 B4 C1 100.27(18) . . . . ?
B9 B3 B4 C2 135.38(18) . . . . ?
B9 B3 B4 B5 38.00(17) . . . . ?
B9 B3 B8 B2 -138.18(19) . . . . ?
B9 B3 B8 B7 -100.6(2) . . . . ?
B9 B3 B8 B10 -37.34(18) . . . . ?
B9 B4 B5 C1 136.64(19) . . . . ?
B9 B4 B5 B6 101.2(2) . . . . ?
B9 B4 B5 B10 37.27(17) . . . . ?
B9 B5 B6 C1 98.78(18) . . . . ?
B9 B5 B6 B1 63.2(2) . . . . ?
B9 B5 B6 B7 -0.6(2) . . . . ?
B9 B5 B6 B10 -37.82(16) . . . . ?
B9 B5 B10 B6 137.86(18) . . . . ?
B9 B5 B10 B7 101.07(19) . . . . ?
B9 B5 B10 B8 37.48(17) . . . . ?
B9 B8 B10 B5 -37.45(17) . . . . ?
B9 B8 B10 B6 -99.70(19) . . . . ?
B9 B8 B10 B7 -137.65(18) . . . . ?
B10 B5 B6 C1 136.61(18) . . . . ?
B10 B5 B6 B1 101.03(19) . . . . ?
B10 B5 B6 B7 37.18(16) . . . . ?
B10 B5 B9 B3 -100.6(2) . . . . ?
B10 B5 B9 B4 -138.40(19) . . . . ?
B10 B5 B9 B8 -37.39(16) . . . . ?
B10 B6 B7 B1 138.23(18) . . . . ?
B10 B6 B7 B2 100.69(19) . . . . ?
B10 B6 B7 B8 37.84(16) . . . . ?
B10 B7 B8 B2 138.56(19) . . . . ?
B10 B7 B8 B3 101.0(2) . . . . ?
B10 B7 B8 B9 37.84(16) . . . . ?
B10 B8 B9 B3 138.34(19) . . . . ?
B10 B8 B9 B4 100.35(19) . . . . ?
B10 B8 B9 B5 37.41(16) . . . . ?
C27 N6 C26 O1 -18.3(8) . . . . ?
C27 N6 C26 N5 162.8(7) . . . . ?
C27 C28 C29 C30 -4(2) . . . . ?
C28 C27 C32 O2 -176.7(12) . . . . ?
C28 C27 C32 C31 -10(2) . . . . ?
C28 C29 C30 C31 0(2) . . . . ?
C29 C30 C31 C32 -1(2) . . . . ?
C30 C31 C32 O2 172.7(14) . . . . ?
C30 C31 C32 C27 7(2) . . . . ?
C32 C27 C28 C29 9(2) . . . . ?
C33 O2 C32 C27 173.8(13) . . . . ?
C33 O2 C32 C31 7(2) . . . . ?
C27A N6 C26 O1 -0.5(9) . . . . ?
C27A N6 C26 N5 -179.4(9) . . . . ?
C27A C28A C29A C30A 0(3) . . . . ?
C28A C27A C32A O2A 178.9(18) . . . . ?
C28A C27A C32A C31A 11(3) . . . . ?
C28A C29A C30A C31A 2(3) . . . . ?
C29A C30A C31A C32A 3(3) . . . . ?
C30A C31A C32A O2A -176.5(17) . . . . ?
C30A C31A C32A C27A -9(2) . . . . ?
C32A C27A C28A C29A -6(3) . . . . ?
C33A O2A C32A C27A -179.7(18) . . . . ?
C33A O2A C32A C31A -12(3) . . . . ?
C54 C49 C50 C51 0.0 . . . . ?
C49 C54 C53 C52 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C53 C54 C49 C50 0.0 . . . . ?
C55 C54 C49 C50 176.7(5) . . . . ?
C55 C54 C53 C52 -176.7(5) . . . . ?
C56 C57 C58 C59 1.0(12) . . . . ?
C57 C56 C61 C60 3.7(11) . . . . ?
C57 C56 C61 C62 -177.0(7) . . . . ?
C57 C58 C59 C60 1.3(13) . . . . ?
C58 C59 C60 C61 -1.0(17) . . . . ?
C59 C60 C61 C56 -1.4(15) . . . . ?
C59 C60 C61 C62 179.4(9) . . . . ?
C61 C56 C57 C58 -3.6(11) . . . . ?
C49A C54A C53A C52A 0.0 . . . . ?
C49A C54A C53A C55A -178.2(10) . . . . ?
C54A C49A C50A C51A 0.0 . . . . ?
C54A C53A C52A C51A 0.0 . . . . ?
C53A C52A C51A C50A 0.0 . . . . ?
C52A C51A C50A C49A 0.0 . . . . ?
C50A C49A C54A C53A 0.0 . . . . ?
C55A C53A C52A C51A 178.1(11) . . . . ?
C56A C57A C58A C59A 2(4) . . . . ?
C57A C56A C61A C60A 1(5) . . . . ?
C57A C56A C61A C62A -172(3) . . . . ?
C57A C58A C59A C60A -1(4) . . . . ?
C58A C59A C60A C61A 0(6) . . . . ?
C59A C60A C61A C56A 0(6) . . . . ?
C59A C60A C61A C62A 174(4) . . . . ?
C61A C56A C57A C58A -3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
