# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

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

data_32bnsi_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2369645'
loop_
_audit_author_name
_audit_author_address
'yuan haitian'
;Soochow university
China
;
_audit_update_record             
;
2024-07-10 deposited with the CCDC.	2024-10-10 downloaded from the CCDC.
;
_audit_creation_date             2024-03-24
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        BNSi
_chemical_formula_moiety         'B C70 N3 Si, 0.5[]'
_chemical_formula_sum            'C70 H66 B N3 Si'
_chemical_formula_weight         988.15
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   11.7436(3)
_cell_length_b                   16.3768(4)
_cell_length_c                   16.5371(4)
_cell_angle_alpha                81.9350(10)
_cell_angle_beta                 79.6900(10)
_cell_angle_gamma                71.3010(10)
_cell_volume                     2952.18(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8179
_cell_measurement_temperature    150
_cell_measurement_theta_max      63.667
_cell_measurement_theta_min      2.727
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.3832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1384 before and 0.0876 after correction.
The Ratio of minimum to maximum transmission is 0.5093.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19252
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        63.703
_diffrn_reflns_theta_max         63.703
_diffrn_reflns_theta_min         2.727
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_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                7167
_reflns_number_total             9596
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         9596
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0722
_refine_ls_restrained_S_all      1.027
_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)+(0.0987P)²+1.9758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1853
_refine_ls_wR_factor_ref         0.2069
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C44(H44), C42(H42), C52(H52), C30(H30), C23(H23), C33(H33),
 C62(H62), C17(H17), C54(H54), C36(H36), C2(H2), C35(H35), C60(H60), C21(H21),
 C22(H22), C59(H59), C16(H16), C6(H6), C14(H14), C20(H20), C15(H15), C8(H8),
 C3(H3), C4(H4), C5(H5), C12(H12), C9(H9), C11(H11), C10(H10)
2.b Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C49(H49A,H49B,H49C), C48(H48A,H48B,H48C), C39(H39A,H39B,
 H39C), C67(H67A,H67B,H67C), C50(H50A,H50B,H50C), C40(H40A,H40B,H40C), C65(H65A,
 H65B,H65C), C71(H71A,H71B,H71C), C38(H38A,H38B,H38C), C70(H70A,H70B,H70C),
 C69(H69A,H69B,H69C)
;
_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 0.26726(8) 0.10706(6) 0.82178(5) 0.0257(2) Uani 1 1 d . . . . .
N3 N 0.4014(2) 0.53078(16) 0.62155(13) 0.0238(5) Uani 1 1 d . . . . .
N2 N 0.5719(2) 0.45158(16) 0.87760(14) 0.0240(5) Uani 1 1 d . . . . .
N1 N 0.3630(2) 0.27189(16) 0.79208(15) 0.0256(6) Uani 1 1 d . . . . .
C32 C 0.6718(3) 0.44955(19) 0.98539(16) 0.0229(6) Uani 1 1 d . . . . .
C56 C 0.4556(3) 0.5972(2) 0.59986(17) 0.0248(6) Uani 1 1 d . . . . .
C31 C 0.6229(3) 0.39957(19) 0.94664(16) 0.0231(6) Uani 1 1 d . . . . .
C46 C 0.5967(3) 0.53045(19) 0.87217(17) 0.0239(6) Uani 1 1 d . . . . .
C55 C 0.4290(3) 0.6388(2) 0.52243(17) 0.0253(7) Uani 1 1 d . . . . .
C28 C 0.4852(3) 0.49356(19) 0.75046(16) 0.0230(6) Uani 1 1 d . . . . .
C41 C 0.6547(3) 0.5325(2) 0.93833(16) 0.0242(6) Uani 1 1 d . . . . .
C27 C 0.5052(3) 0.43548(19) 0.82248(17) 0.0232(6) Uani 1 1 d . . . . .
C45 C 0.5741(3) 0.5959(2) 0.80828(17) 0.0248(6) Uani 1 1 d . . . . .
C58 C 0.3506(3) 0.5975(2) 0.49565(17) 0.0260(7) Uani 1 1 d . . . . .
C26 C 0.4601(3) 0.36495(19) 0.83816(17) 0.0246(6) Uani 1 1 d . . . . .
H26 H 0.466458 0.329971 0.889085 0.030 Uiso 1 1 calc R U . . .
C24 C 0.1851(3) 0.2192(2) 0.84470(17) 0.0262(7) Uani 1 1 d . . . . .
C44 C 0.6049(3) 0.6694(2) 0.81805(17) 0.0261(7) Uani 1 1 d . . . . .
H44 H 0.587886 0.717136 0.777470 0.031 Uiso 1 1 calc R U . . .
C51 C 0.5201(3) 0.6227(2) 0.64903(17) 0.0256(7) Uani 1 1 d . . . . .
C18 C 0.4508(3) 0.19158(19) 0.77432(16) 0.0237(6) Uani 1 1 d . . . . .
C29 C 0.4242(3) 0.4733(2) 0.69185(17) 0.0244(6) Uani 1 1 d . . . . .
C1 C 0.2609(3) 0.0309(2) 0.91627(18) 0.0279(7) Uani 1 1 d . . . . .
C25 C 0.4058(3) 0.3470(2) 0.77801(17) 0.0270(7) Uani 1 1 d . . . . .
C53 C 0.5421(3) 0.7352(2) 0.53603(17) 0.0270(7) Uani 1 1 d . . . . .
C19 C 0.2387(3) 0.2866(2) 0.82620(16) 0.0251(7) Uani 1 1 d . . . . .
C43 C 0.6596(3) 0.6763(2) 0.88439(17) 0.0246(6) Uani 1 1 d . . . . .
C42 C 0.6866(3) 0.6066(2) 0.94363(17) 0.0247(6) Uani 1 1 d . . . . .
H42 H 0.726703 0.609250 0.987779 0.030 Uiso 1 1 calc R U . . .
C52 C 0.5645(3) 0.6920(2) 0.61336(17) 0.0265(7) Uani 1 1 d . . . . .
H52 H 0.612186 0.710319 0.643549 0.032 Uiso 1 1 calc R U . . .
C30 C 0.3895(3) 0.3982(2) 0.70469(18) 0.0272(7) Uani 1 1 d . . . . .
H30 H 0.355214 0.382527 0.663644 0.033 Uiso 1 1 calc R U . . .
C23 C 0.0629(3) 0.2404(2) 0.88322(18) 0.0305(7) Uani 1 1 d . . . . .
H23 H 0.026178 0.195481 0.897648 0.037 Uiso 1 1 calc R U . . .
C13 C 0.4228(3) 0.1128(2) 0.78416(16) 0.0254(7) Uani 1 1 d . . . . .
C57 C 0.3325(3) 0.5339(2) 0.55813(17) 0.0269(7) Uani 1 1 d . . . . .
C33 C 0.7319(3) 0.4135(2) 1.05426(17) 0.0269(7) Uani 1 1 d . . . . .
H33 H 0.762920 0.448004 1.080695 0.032 Uiso 1 1 calc R U . . .
C62 C 0.2901(3) 0.6170(2) 0.42658(17) 0.0275(7) Uani 1 1 d . . . . .
H62 H 0.305440 0.659354 0.384258 0.033 Uiso 1 1 calc R U . . .
C17 C 0.5716(3) 0.1912(2) 0.74338(17) 0.0290(7) Uani 1 1 d . . . . .
H17 H 0.591474 0.243793 0.736656 0.035 Uiso 1 1 calc R U . . .
C54 C 0.4732(3) 0.7074(2) 0.49058(17) 0.0283(7) Uani 1 1 d . . . . .
H54 H 0.456848 0.735709 0.437824 0.034 Uiso 1 1 calc R U . . .
C36 C 0.6376(3) 0.3138(2) 0.97466(18) 0.0283(7) Uani 1 1 d . . . . .
H36 H 0.606866 0.279102 0.948176 0.034 Uiso 1 1 calc R U . . .
C2 C 0.3364(3) 0.0195(2) 0.97629(18) 0.0324(7) Uani 1 1 d . . . . .
H2 H 0.398005 0.047227 0.965818 0.039 Uiso 1 1 calc R U . . .
C34 C 0.7462(3) 0.3277(2) 1.08392(17) 0.0282(7) Uani 1 1 d . . . . .
C35 C 0.6984(3) 0.2792(2) 1.04256(18) 0.0305(7) Uani 1 1 d . . . . .
H35 H 0.708099 0.220291 1.061882 0.037 Uiso 1 1 calc R U . . .
C60 C 0.1889(3) 0.5122(2) 0.48377(19) 0.0319(7) Uani 1 1 d . . . . .
H60 H 0.132093 0.483158 0.480103 0.038 Uiso 1 1 calc R U . . .
C61 C 0.2072(3) 0.5741(2) 0.41969(18) 0.0298(7) Uani 1 1 d . . . . .
C7 C 0.1991(3) 0.0739(2) 0.74255(18) 0.0303(7) Uani 1 1 d . . . . .
C21 C 0.1689(3) 0.3712(2) 0.84348(18) 0.0299(7) Uani 1 1 d . . . . .
H21 H 0.204478 0.416845 0.830187 0.036 Uiso 1 1 calc R U . . .
C47 C 0.6853(3) 0.7619(2) 0.88911(18) 0.0282(7) Uani 1 1 d . . . . .
C22 C -0.0049(3) 0.3229(2) 0.90070(18) 0.0312(7) Uani 1 1 d . . . . .
H22 H -0.086863 0.334794 0.926590 0.037 Uiso 1 1 calc R U . . .
C59 C 0.2492(3) 0.4907(2) 0.55271(19) 0.0324(7) Uani 1 1 d . . . . .
H59 H 0.234227 0.447932 0.594737 0.039 Uiso 1 1 calc R U . . .
C16 C 0.6604(3) 0.1160(2) 0.72296(19) 0.0336(8) Uani 1 1 d . . . . .
H16 H 0.740609 0.117535 0.702140 0.040 Uiso 1 1 calc R U . . .
C6 C 0.1722(3) -0.0121(2) 0.93458(19) 0.0347(8) Uani 1 1 d . . . . .
H6 H 0.120277 -0.007319 0.895073 0.042 Uiso 1 1 calc R U . . .
C14 C 0.5170(3) 0.0377(2) 0.76273(17) 0.0291(7) Uani 1 1 d . . . . .
H14 H 0.499040 -0.015596 0.769465 0.035 Uiso 1 1 calc R U . . .
C20 C 0.0487(3) 0.3888(2) 0.87971(18) 0.0341(8) Uani 1 1 d . . . . .
H20 H 0.002409 0.446533 0.890323 0.041 Uiso 1 1 calc R U . . .
C63 C 0.1329(3) 0.5960(2) 0.34786(18) 0.0333(8) Uani 1 1 d . . . . .
C68 C 0.5948(3) 0.8089(2) 0.49895(19) 0.0330(8) Uani 1 1 d . . . . .
C15 C 0.6350(3) 0.0375(2) 0.73224(19) 0.0350(8) Uani 1 1 d . . . . .
H15 H 0.696556 -0.014468 0.718131 0.042 Uiso 1 1 calc R U . . .
C37 C 0.8174(3) 0.2828(2) 1.15508(18) 0.0332(8) Uani 1 1 d . . . . .
C8 C 0.2559(4) -0.0040(2) 0.7059(2) 0.0426(9) Uani 1 1 d . . . . .
H8 H 0.329313 -0.041714 0.723030 0.051 Uiso 1 1 calc R U . . .
C3 C 0.3249(3) -0.0305(2) 1.0501(2) 0.0375(8) Uani 1 1 d . . . . .
H3 H 0.378299 -0.037175 1.089141 0.045 Uiso 1 1 calc R U . . .
C66 C 0.0009(3) 0.6454(3) 0.3803(2) 0.0408(9) Uani 1 1 d . . . . .
H66A H -0.001745 0.699605 0.400238 0.061 Uiso 1 1 calc R U . . .
H66B H -0.031092 0.609736 0.425592 0.061 Uiso 1 1 calc R U . . .
H66C H -0.048666 0.658179 0.335586 0.061 Uiso 1 1 calc R U . . .
C4 C 0.2342(3) -0.0710(2) 1.06695(19) 0.0395(8) Uani 1 1 d . . . . .
H4 H 0.224762 -0.104874 1.117807 0.047 Uiso 1 1 calc R U . . .
C5 C 0.1585(3) -0.0616(2) 1.0091(2) 0.0405(9) Uani 1 1 d . . . . .
H5 H 0.096546 -0.088980 1.020331 0.049 Uiso 1 1 calc R U . . .
C12 C 0.0895(3) 0.1259(3) 0.7167(2) 0.0408(9) Uani 1 1 d . . . . .
H12 H 0.047882 0.178769 0.740814 0.049 Uiso 1 1 calc R U . . .
C49 C 0.5640(4) 0.8341(2) 0.9002(2) 0.0428(9) Uani 1 1 d . . . . .
H49A H 0.520141 0.838266 0.853899 0.064 Uiso 1 1 calc R U . . .
H49B H 0.579115 0.889218 0.901953 0.064 Uiso 1 1 calc R U . . .
H49C H 0.515051 0.820851 0.951959 0.064 Uiso 1 1 calc R U . . .
C48 C 0.7515(4) 0.7571(2) 0.9617(2) 0.0397(8) Uani 1 1 d . . . . .
H48A H 0.700473 0.746484 1.013315 0.059 Uiso 1 1 calc R U . . .
H48B H 0.768434 0.811891 0.961681 0.059 Uiso 1 1 calc R U . . .
H48C H 0.828034 0.709774 0.956678 0.059 Uiso 1 1 calc R U . . .
C39 C 0.9326(3) 0.2130(2) 1.1217(2) 0.0419(9) Uani 1 1 d . . . . .
H39A H 0.983027 0.188393 1.165682 0.063 Uiso 1 1 calc R U . . .
H39B H 0.978399 0.238924 1.075603 0.063 Uiso 1 1 calc R U . . .
H39C H 0.909764 0.167179 1.102667 0.063 Uiso 1 1 calc R U . . .
C67 C 0.1802(3) 0.6534(3) 0.2778(2) 0.0452(10) Uani 1 1 d . . . . .
H67A H 0.132389 0.663963 0.232369 0.068 Uiso 1 1 calc R U . . .
H67B H 0.265661 0.624297 0.258080 0.068 Uiso 1 1 calc R U . . .
H67C H 0.172795 0.708610 0.297853 0.068 Uiso 1 1 calc R U . . .
C50 C 0.7637(4) 0.7835(3) 0.8095(2) 0.0425(9) Uani 1 1 d . . . . .
H50A H 0.839737 0.736094 0.801346 0.064 Uiso 1 1 calc R U . . .
H50B H 0.781798 0.837037 0.813676 0.064 Uiso 1 1 calc R U . . .
H50C H 0.719601 0.791212 0.762579 0.064 Uiso 1 1 calc R U . . .
C9 C 0.2076(4) -0.0273(3) 0.6453(2) 0.0522(10) Uani 1 1 d . . . . .
H9 H 0.249002 -0.079636 0.620255 0.063 Uiso 1 1 calc R U . . .
C40 C 0.7414(4) 0.2382(3) 1.2211(2) 0.0484(10) Uani 1 1 d . . . . .
H40A H 0.718953 0.195781 1.196102 0.073 Uiso 1 1 calc R U . . .
H40B H 0.667748 0.281635 1.243838 0.073 Uiso 1 1 calc R U . . .
H40C H 0.789263 0.208691 1.265462 0.073 Uiso 1 1 calc R U . . .
C65 C 0.1348(4) 0.5126(3) 0.3142(2) 0.0504(10) Uani 1 1 d . . . . .
H65A H 0.094123 0.479360 0.356905 0.076 Uiso 1 1 calc R U . . .
H65B H 0.219116 0.477695 0.298560 0.076 Uiso 1 1 calc R U . . .
H65C H 0.092381 0.527456 0.265743 0.076 Uiso 1 1 calc R U . . .
B1 B 0.5278(3) 0.5749(2) 0.7349(2) 0.0238(7) Uani 1 1 d . . . . .
C71 C 0.4988(4) 0.8850(2) 0.4624(2) 0.0500(10) Uani 1 1 d . . . . .
H71A H 0.467838 0.865722 0.419637 0.075 Uiso 1 1 calc R U . . .
H71B H 0.535028 0.930673 0.438014 0.075 Uiso 1 1 calc R U . . .
H71C H 0.431873 0.907591 0.505993 0.075 Uiso 1 1 calc R U . . .
C11 C 0.0399(4) 0.1025(3) 0.6567(2) 0.0498(10) Uani 1 1 d . . . . .
H11 H -0.034444 0.139217 0.640041 0.060 Uiso 1 1 calc R U . . .
C10 C 0.0988(4) 0.0259(3) 0.6216(2) 0.0543(11) Uani 1 1 d . . . . .
H10 H 0.064651 0.009458 0.580856 0.065 Uiso 1 1 calc R U . . .
C38 C 0.8537(4) 0.3463(3) 1.1969(2) 0.0522(11) Uani 1 1 d . . . . .
H38A H 0.897011 0.315269 1.242888 0.078 Uiso 1 1 calc R U . . .
H38B H 0.780637 0.391400 1.217711 0.078 Uiso 1 1 calc R U . . .
H38C H 0.906685 0.372825 1.156831 0.078 Uiso 1 1 calc R U . . .
C70 C 0.6971(4) 0.7747(3) 0.4298(3) 0.0682(14) Uani 1 1 d . . . . .
H70A H 0.759387 0.725222 0.452138 0.102 Uiso 1 1 calc R U . . .
H70B H 0.733200 0.820514 0.405660 0.102 Uiso 1 1 calc R U . . .
H70C H 0.664651 0.756454 0.387205 0.102 Uiso 1 1 calc R U . . .
C69 C 0.6419(6) 0.8435(3) 0.5623(3) 0.0750(17) Uani 1 1 d . . . . .
H69A H 0.576769 0.862023 0.608201 0.112 Uiso 1 1 calc R U . . .
H69B H 0.669142 0.892991 0.536581 0.112 Uiso 1 1 calc R U . . .
H69C H 0.710122 0.797981 0.583106 0.112 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
Si1 C24 1.838(3) . ?
Si1 C1 1.864(3) . ?
Si1 C13 1.849(3) . ?
Si1 C7 1.872(3) . ?
N3 C56 1.403(4) . ?
N3 C29 1.397(4) . ?
N3 C57 1.421(4) . ?
N2 C31 1.426(4) . ?
N2 C46 1.401(4) . ?
N2 C27 1.403(4) . ?
N1 C18 1.418(4) . ?
N1 C25 1.447(4) . ?
N1 C19 1.422(4) . ?
C32 C31 1.411(4) . ?
C32 C41 1.441(4) . ?
C32 C33 1.406(4) . ?
C56 C55 1.401(4) . ?
C56 C51 1.388(4) . ?
C31 C36 1.381(4) . ?
C46 C41 1.398(4) . ?
C46 C45 1.392(4) . ?
C55 C58 1.458(4) . ?
C55 C54 1.385(4) . ?
C28 C27 1.420(4) . ?
C28 C29 1.433(4) . ?
C28 B1 1.542(4) . ?
C41 C42 1.397(4) . ?
C27 C26 1.394(4) . ?
C45 C44 1.400(4) . ?
C45 B1 1.536(4) . ?
C58 C57 1.400(4) . ?
C58 C62 1.398(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.383(4) . ?
C24 C19 1.411(4) . ?
C24 C23 1.414(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.401(4) . ?
C51 C52 1.411(4) . ?
C51 B1 1.525(4) . ?
C18 C13 1.412(4) . ?
C18 C17 1.418(4) . ?
C29 C30 1.393(4) . ?
C1 C2 1.401(4) . ?
C1 C6 1.404(4) . ?
C25 C30 1.381(4) . ?
C53 C52 1.397(4) . ?
C53 C54 1.407(4) . ?
C53 C68 1.533(4) . ?
C19 C21 1.404(4) . ?
C43 C42 1.389(4) . ?
C43 C47 1.541(4) . ?
C42 H42 0.9500 . ?
C52 H52 0.9500 . ?
C30 H30 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.371(5) . ?
C13 C14 1.404(4) . ?
C57 C59 1.400(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(4) . ?
C62 H62 0.9500 . ?
C62 C61 1.398(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.373(5) . ?
C54 H54 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.393(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(4) . ?
C34 C35 1.410(4) . ?
C34 C37 1.530(4) . ?
C35 H35 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.397(4) . ?
C60 C59 1.393(4) . ?
C61 C63 1.533(4) . ?
C7 C8 1.402(5) . ?
C7 C12 1.399(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.386(5) . ?
C47 C49 1.533(5) . ?
C47 C48 1.522(4) . ?
C47 C50 1.533(4) . ?
C22 H22 0.9500 . ?
C22 C20 1.391(5) . ?
C59 H59 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.392(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.391(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(5) . ?
C20 H20 0.9500 . ?
C63 C66 1.538(5) . ?
C63 C67 1.527(5) . ?
C63 C65 1.539(5) . ?
C68 C71 1.524(5) . ?
C68 C70 1.523(5) . ?
C68 C69 1.517(5) . ?
C15 H15 0.9500 . ?
C37 C39 1.536(5) . ?
C37 C40 1.539(5) . ?
C37 C38 1.526(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(5) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.380(5) . ?
C5 H5 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.388(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.384(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.377(6) . ?
C10 H10 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 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
C24 Si1 C1 110.93(13) . . ?
C24 Si1 C13 101.96(14) . . ?
C24 Si1 C7 110.75(15) . . ?
C1 Si1 C7 107.92(14) . . ?
C13 Si1 C1 112.34(14) . . ?
C13 Si1 C7 112.92(13) . . ?
C56 N3 C57 107.0(2) . . ?
C29 N3 C56 121.6(2) . . ?
C29 N3 C57 131.2(2) . . ?
C46 N2 C31 107.2(2) . . ?
C46 N2 C27 121.7(2) . . ?
C27 N2 C31 131.0(2) . . ?
C18 N1 C25 116.4(2) . . ?
C18 N1 C19 127.4(2) . . ?
C19 N1 C25 116.1(3) . . ?
C31 C32 C41 107.9(2) . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 C41 131.5(3) . . ?
C55 C56 N3 110.1(3) . . ?
C51 C56 N3 125.8(3) . . ?
C51 C56 C55 124.0(3) . . ?
C32 C31 N2 107.9(2) . . ?
C36 C31 N2 132.0(3) . . ?
C36 C31 C32 119.9(3) . . ?
C41 C46 N2 110.1(3) . . ?
C45 C46 N2 125.7(3) . . ?
C45 C46 C41 124.1(3) . . ?
C56 C55 C58 106.4(2) . . ?
C54 C55 C56 118.8(3) . . ?
C54 C55 C58 134.7(3) . . ?
C27 C28 C29 117.3(3) . . ?
C27 C28 B1 121.9(3) . . ?
C29 C28 B1 120.8(3) . . ?
C46 C41 C32 106.6(3) . . ?
C42 C41 C32 134.8(3) . . ?
C42 C41 C46 118.5(3) . . ?
N2 C27 C28 117.7(3) . . ?
C26 C27 N2 121.0(3) . . ?
C26 C27 C28 121.3(3) . . ?
C46 C45 C44 114.7(3) . . ?
C46 C45 B1 115.8(3) . . ?
C44 C45 B1 129.3(3) . . ?
C57 C58 C55 107.4(2) . . ?
C62 C58 C55 131.0(3) . . ?
C62 C58 C57 121.4(3) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 C27 118.6(3) . . ?
C25 C26 H26 120.7 . . ?
C19 C24 Si1 122.9(2) . . ?
C19 C24 C23 117.4(3) . . ?
C23 C24 Si1 119.7(2) . . ?
C45 C44 H44 118.2 . . ?
C45 C44 C43 123.6(3) . . ?
C43 C44 H44 118.2 . . ?
C56 C51 C52 114.9(3) . . ?
C56 C51 B1 115.7(3) . . ?
C52 C51 B1 129.3(3) . . ?
C13 C18 N1 123.1(3) . . ?
C13 C18 C17 118.8(3) . . ?
C17 C18 N1 118.1(3) . . ?
N3 C29 C28 118.0(3) . . ?
C30 C29 N3 121.2(3) . . ?
C30 C29 C28 120.7(3) . . ?
C2 C1 Si1 122.1(2) . . ?
C2 C1 C6 116.3(3) . . ?
C6 C1 Si1 121.3(2) . . ?
C26 C25 N1 119.2(3) . . ?
C30 C25 N1 118.1(3) . . ?
C30 C25 C26 122.8(3) . . ?
C52 C53 C54 118.4(3) . . ?
C52 C53 C68 121.6(3) . . ?
C54 C53 C68 120.0(3) . . ?
C24 C19 N1 122.3(3) . . ?
C21 C19 N1 118.1(3) . . ?
C21 C19 C24 119.5(3) . . ?
C44 C43 C47 118.3(3) . . ?
C42 C43 C44 118.9(3) . . ?
C42 C43 C47 122.8(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(3) . . ?
C43 C42 H42 120.0 . . ?
C51 C52 H52 118.2 . . ?
C53 C52 C51 123.5(3) . . ?
C53 C52 H52 118.2 . . ?
C29 C30 H30 120.5 . . ?
C25 C30 C29 118.9(3) . . ?
C25 C30 H30 120.5 . . ?
C24 C23 H23 118.5 . . ?
C22 C23 C24 123.0(3) . . ?
C22 C23 H23 118.5 . . ?
C18 C13 Si1 122.0(2) . . ?
C14 C13 Si1 120.1(2) . . ?
C14 C13 C18 117.8(3) . . ?
C58 C57 N3 109.0(3) . . ?
C58 C57 C59 119.4(3) . . ?
C59 C57 N3 131.4(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C58 C62 H62 119.9 . . ?
C58 C62 C61 120.1(3) . . ?
C61 C62 H62 119.9 . . ?
C18 C17 H17 119.4 . . ?
C16 C17 C18 121.1(3) . . ?
C16 C17 H17 119.4 . . ?
C55 C54 C53 120.3(3) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C31 C36 H36 120.7 . . ?
C31 C36 C35 118.6(3) . . ?
C35 C36 H36 120.7 . . ?
C1 C2 H2 118.7 . . ?
C3 C2 C1 122.6(3) . . ?
C3 C2 H2 118.7 . . ?
C33 C34 C35 117.6(3) . . ?
C33 C34 C37 123.1(3) . . ?
C35 C34 C37 119.2(3) . . ?
C36 C35 C34 123.0(3) . . ?
C36 C35 H35 118.5 . . ?
C34 C35 H35 118.5 . . ?
C61 C60 H60 118.1 . . ?
C59 C60 H60 118.1 . . ?
C59 C60 C61 123.9(3) . . ?
C62 C61 C63 122.6(3) . . ?
C60 C61 C62 117.3(3) . . ?
C60 C61 C63 120.1(3) . . ?
C8 C7 Si1 121.6(3) . . ?
C12 C7 Si1 121.6(3) . . ?
C12 C7 C8 116.8(3) . . ?
C19 C21 H21 119.7 . . ?
C20 C21 C19 120.7(3) . . ?
C20 C21 H21 119.7 . . ?
C49 C47 C43 108.6(3) . . ?
C49 C47 C50 109.7(3) . . ?
C48 C47 C43 111.8(2) . . ?
C48 C47 C49 108.3(3) . . ?
C48 C47 C50 108.5(3) . . ?
C50 C47 C43 110.0(3) . . ?
C23 C22 H22 120.7 . . ?
C23 C22 C20 118.6(3) . . ?
C20 C22 H22 120.7 . . ?
C57 C59 H59 121.0 . . ?
C60 C59 C57 117.9(3) . . ?
C60 C59 H59 121.0 . . ?
C17 C16 H16 119.4 . . ?
C17 C16 C15 121.1(3) . . ?
C15 C16 H16 119.4 . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.6(3) . . ?
C5 C6 H6 119.2 . . ?
C13 C14 H14 118.4 . . ?
C15 C14 C13 123.3(3) . . ?
C15 C14 H14 118.4 . . ?
C21 C20 C22 120.7(3) . . ?
C21 C20 H20 119.6 . . ?
C22 C20 H20 119.6 . . ?
C61 C63 C66 108.3(3) . . ?
C61 C63 C65 110.3(3) . . ?
C66 C63 C65 108.7(3) . . ?
C67 C63 C61 112.1(3) . . ?
C67 C63 C66 108.2(3) . . ?
C67 C63 C65 109.2(3) . . ?
C71 C68 C53 111.0(3) . . ?
C70 C68 C53 108.0(3) . . ?
C70 C68 C71 108.3(3) . . ?
C69 C68 C53 112.6(3) . . ?
C69 C68 C71 106.8(3) . . ?
C69 C68 C70 110.1(4) . . ?
C16 C15 H15 121.1 . . ?
C14 C15 C16 117.8(3) . . ?
C14 C15 H15 121.1 . . ?
C34 C37 C39 109.1(3) . . ?
C34 C37 C40 110.7(3) . . ?
C39 C37 C40 108.0(3) . . ?
C38 C37 C34 112.1(3) . . ?
C38 C37 C39 109.1(3) . . ?
C38 C37 C40 107.9(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.7(4) . . ?
C9 C8 H8 119.1 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.5(3) . . ?
C4 C3 H3 120.2 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.3 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C7 C12 H12 119.1 . . ?
C11 C12 C7 121.8(4) . . ?
C11 C12 H12 119.1 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
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 . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 H9 120.1 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C45 B1 C28 115.0(3) . . ?
C51 B1 C28 116.0(3) . . ?
C51 B1 C45 128.9(3) . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.7(4) . . ?
C10 C11 H11 120.1 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
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 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 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 C24 C19 N1 -3.3(4) . . . . ?
Si1 C24 C19 C21 178.2(2) . . . . ?
Si1 C24 C23 C22 -178.6(2) . . . . ?
Si1 C1 C2 C3 173.8(3) . . . . ?
Si1 C1 C6 C5 -172.9(3) . . . . ?
Si1 C13 C14 C15 178.4(2) . . . . ?
Si1 C7 C8 C9 -177.9(3) . . . . ?
Si1 C7 C12 C11 178.7(3) . . . . ?
N3 C56 C55 C58 1.8(3) . . . . ?
N3 C56 C55 C54 179.1(3) . . . . ?
N3 C56 C51 C52 -179.2(3) . . . . ?
N3 C56 C51 B1 -2.0(5) . . . . ?
N3 C29 C30 C25 -175.1(3) . . . . ?
N3 C57 C59 C60 175.5(3) . . . . ?
N2 C31 C36 C35 176.2(3) . . . . ?
N2 C46 C41 C32 2.6(3) . . . . ?
N2 C46 C41 C42 -179.8(3) . . . . ?
N2 C46 C45 C44 178.8(3) . . . . ?
N2 C46 C45 B1 -5.4(4) . . . . ?
N2 C27 C26 C25 -173.5(3) . . . . ?
N1 C18 C13 Si1 -0.2(4) . . . . ?
N1 C18 C13 C14 178.6(2) . . . . ?
N1 C18 C17 C16 -178.3(3) . . . . ?
N1 C25 C30 C29 176.6(3) . . . . ?
N1 C19 C21 C20 -177.5(3) . . . . ?
C32 C31 C36 C35 1.6(4) . . . . ?
C32 C41 C42 C43 177.3(3) . . . . ?
C32 C33 C34 C35 -0.1(4) . . . . ?
C32 C33 C34 C37 176.0(3) . . . . ?
C56 N3 C29 C28 12.1(4) . . . . ?
C56 N3 C29 C30 -167.5(3) . . . . ?
C56 N3 C57 C58 3.9(3) . . . . ?
C56 N3 C57 C59 -171.0(3) . . . . ?
C56 C55 C58 C57 0.6(3) . . . . ?
C56 C55 C58 C62 174.8(3) . . . . ?
C56 C55 C54 C53 -0.9(5) . . . . ?
C56 C51 C52 C53 2.6(5) . . . . ?
C56 C51 B1 C28 11.3(4) . . . . ?
C56 C51 B1 C45 -169.6(3) . . . . ?
C31 N2 C46 C41 -3.8(3) . . . . ?
C31 N2 C46 C45 172.8(3) . . . . ?
C31 N2 C27 C28 -168.8(3) . . . . ?
C31 N2 C27 C26 11.4(5) . . . . ?
C31 C32 C41 C46 -0.4(3) . . . . ?
C31 C32 C41 C42 -177.4(3) . . . . ?
C31 C32 C33 C34 1.4(4) . . . . ?
C31 C36 C35 C34 -0.3(5) . . . . ?
C46 N2 C31 C32 3.5(3) . . . . ?
C46 N2 C31 C36 -171.5(3) . . . . ?
C46 N2 C27 C28 13.0(4) . . . . ?
C46 N2 C27 C26 -166.8(3) . . . . ?
C46 C41 C42 C43 0.6(4) . . . . ?
C46 C45 C44 C43 2.8(4) . . . . ?
C46 C45 B1 C28 13.4(4) . . . . ?
C46 C45 B1 C51 -165.6(3) . . . . ?
C55 C56 C51 C52 -3.5(5) . . . . ?
C55 C56 C51 B1 173.7(3) . . . . ?
C55 C58 C57 N3 -2.8(3) . . . . ?
C55 C58 C57 C59 172.8(3) . . . . ?
C55 C58 C62 C61 -171.9(3) . . . . ?
C28 C27 C26 C25 6.6(4) . . . . ?
C28 C29 C30 C25 5.3(5) . . . . ?
C41 C32 C31 N2 -1.9(3) . . . . ?
C41 C32 C31 C36 173.8(3) . . . . ?
C41 C32 C33 C34 -173.5(3) . . . . ?
C41 C46 C45 C44 -5.1(4) . . . . ?
C41 C46 C45 B1 170.7(3) . . . . ?
C27 N2 C31 C32 -174.9(3) . . . . ?
C27 N2 C31 C36 10.1(5) . . . . ?
C27 N2 C46 C41 174.8(2) . . . . ?
C27 N2 C46 C45 -8.6(4) . . . . ?
C27 C28 C29 N3 178.6(3) . . . . ?
C27 C28 C29 C30 -1.8(4) . . . . ?
C27 C28 B1 C45 -9.4(4) . . . . ?
C27 C28 B1 C51 169.8(3) . . . . ?
C27 C26 C25 N1 177.5(3) . . . . ?
C27 C26 C25 C30 -3.1(5) . . . . ?
C45 C46 C41 C32 -174.0(3) . . . . ?
C45 C46 C41 C42 3.5(5) . . . . ?
C45 C44 C43 C42 0.9(5) . . . . ?
C45 C44 C43 C47 -178.2(3) . . . . ?
C58 C55 C54 C53 175.4(3) . . . . ?
C58 C57 C59 C60 1.1(5) . . . . ?
C58 C62 C61 C60 -0.3(5) . . . . ?
C58 C62 C61 C63 176.6(3) . . . . ?
C26 C25 C30 C29 -2.9(5) . . . . ?
C24 Si1 C1 C2 -79.2(3) . . . . ?
C24 Si1 C1 C6 94.8(3) . . . . ?
C24 Si1 C13 C18 -3.9(3) . . . . ?
C24 Si1 C13 C14 177.4(2) . . . . ?
C24 Si1 C7 C8 170.6(3) . . . . ?
C24 Si1 C7 C12 -9.0(3) . . . . ?
C24 C19 C21 C20 1.1(4) . . . . ?
C24 C23 C22 C20 -0.1(5) . . . . ?
C44 C45 B1 C28 -171.5(3) . . . . ?
C44 C45 B1 C51 9.4(6) . . . . ?
C44 C43 C42 C41 -2.6(4) . . . . ?
C44 C43 C47 C49 64.0(3) . . . . ?
C44 C43 C47 C48 -176.6(3) . . . . ?
C44 C43 C47 C50 -56.1(4) . . . . ?
C51 C56 C55 C58 -174.5(3) . . . . ?
C51 C56 C55 C54 2.8(5) . . . . ?
C18 N1 C25 C26 -83.0(3) . . . . ?
C18 N1 C25 C30 97.5(3) . . . . ?
C18 N1 C19 C24 -2.3(4) . . . . ?
C18 N1 C19 C21 176.3(3) . . . . ?
C18 C13 C14 C15 -0.4(4) . . . . ?
C18 C17 C16 C15 -0.3(5) . . . . ?
C29 N3 C56 C55 173.2(3) . . . . ?
C29 N3 C56 C51 -10.6(5) . . . . ?
C29 N3 C57 C58 -172.4(3) . . . . ?
C29 N3 C57 C59 12.7(6) . . . . ?
C29 C28 C27 N2 175.9(3) . . . . ?
C29 C28 C27 C26 -4.2(4) . . . . ?
C29 C28 B1 C45 171.1(3) . . . . ?
C29 C28 B1 C51 -9.7(4) . . . . ?
C1 Si1 C24 C19 125.4(2) . . . . ?
C1 Si1 C24 C23 -54.0(3) . . . . ?
C1 Si1 C13 C18 -122.7(2) . . . . ?
C1 Si1 C13 C14 58.6(3) . . . . ?
C1 Si1 C7 C8 -67.8(3) . . . . ?
C1 Si1 C7 C12 112.6(3) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C1 C6 C5 C4 -1.3(6) . . . . ?
C25 N1 C18 C13 -179.4(3) . . . . ?
C25 N1 C18 C17 -1.0(4) . . . . ?
C25 N1 C19 C24 -178.7(3) . . . . ?
C25 N1 C19 C21 -0.2(4) . . . . ?
C19 N1 C18 C13 4.1(4) . . . . ?
C19 N1 C18 C17 -177.4(3) . . . . ?
C19 N1 C25 C26 93.8(3) . . . . ?
C19 N1 C25 C30 -85.6(3) . . . . ?
C19 C24 C23 C22 1.9(4) . . . . ?
C19 C21 C20 C22 0.8(5) . . . . ?
C42 C43 C47 C49 -115.0(3) . . . . ?
C42 C43 C47 C48 4.4(4) . . . . ?
C42 C43 C47 C50 124.9(3) . . . . ?
C52 C51 B1 C28 -171.9(3) . . . . ?
C52 C51 B1 C45 7.1(6) . . . . ?
C52 C53 C54 C55 0.1(5) . . . . ?
C52 C53 C68 C71 -134.9(3) . . . . ?
C52 C53 C68 C70 106.6(4) . . . . ?
C52 C53 C68 C69 -15.2(5) . . . . ?
C23 C24 C19 N1 176.1(3) . . . . ?
C23 C24 C19 C21 -2.4(4) . . . . ?
C23 C22 C20 C21 -1.3(5) . . . . ?
C13 Si1 C24 C19 5.6(3) . . . . ?
C13 Si1 C24 C23 -173.8(2) . . . . ?
C13 Si1 C1 C2 34.1(3) . . . . ?
C13 Si1 C1 C6 -151.8(3) . . . . ?
C13 Si1 C7 C8 57.0(3) . . . . ?
C13 Si1 C7 C12 -122.6(3) . . . . ?
C13 C18 C17 C16 0.2(4) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C57 N3 C56 C55 -3.5(3) . . . . ?
C57 N3 C56 C51 172.7(3) . . . . ?
C57 N3 C29 C28 -172.1(3) . . . . ?
C57 N3 C29 C30 8.3(5) . . . . ?
C57 C58 C62 C61 1.6(5) . . . . ?
C33 C32 C31 N2 -178.0(2) . . . . ?
C33 C32 C31 C36 -2.2(4) . . . . ?
C33 C32 C41 C46 175.0(3) . . . . ?
C33 C32 C41 C42 -1.9(6) . . . . ?
C33 C34 C35 C36 -0.5(5) . . . . ?
C33 C34 C37 C39 -112.4(3) . . . . ?
C33 C34 C37 C40 128.9(3) . . . . ?
C33 C34 C37 C38 8.4(5) . . . . ?
C62 C58 C57 N3 -177.6(3) . . . . ?
C62 C58 C57 C59 -2.0(5) . . . . ?
C62 C61 C63 C66 -106.5(4) . . . . ?
C62 C61 C63 C67 12.7(5) . . . . ?
C62 C61 C63 C65 134.6(3) . . . . ?
C17 C18 C13 Si1 -178.6(2) . . . . ?
C17 C18 C13 C14 0.1(4) . . . . ?
C17 C16 C15 C14 0.0(5) . . . . ?
C54 C55 C58 C57 -176.0(3) . . . . ?
C54 C55 C58 C62 -1.8(6) . . . . ?
C54 C53 C52 C51 -1.0(5) . . . . ?
C54 C53 C68 C71 47.6(4) . . . . ?
C54 C53 C68 C70 -70.9(4) . . . . ?
C54 C53 C68 C69 167.4(4) . . . . ?
C2 C1 C6 C5 1.5(5) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C35 C34 C37 C39 63.6(4) . . . . ?
C35 C34 C37 C40 -55.0(4) . . . . ?
C35 C34 C37 C38 -175.5(3) . . . . ?
C60 C61 C63 C66 70.2(4) . . . . ?
C60 C61 C63 C67 -170.5(3) . . . . ?
C60 C61 C63 C65 -48.6(4) . . . . ?
C61 C60 C59 C57 0.3(5) . . . . ?
C7 Si1 C24 C19 -114.8(2) . . . . ?
C7 Si1 C24 C23 65.8(3) . . . . ?
C7 Si1 C1 C2 159.3(3) . . . . ?
C7 Si1 C1 C6 -26.7(3) . . . . ?
C7 Si1 C13 C18 115.0(2) . . . . ?
C7 Si1 C13 C14 -63.7(3) . . . . ?
C7 C8 C9 C10 -1.9(6) . . . . ?
C7 C12 C11 C10 0.4(6) . . . . ?
C47 C43 C42 C41 176.4(3) . . . . ?
C59 C60 C61 C62 -0.7(5) . . . . ?
C59 C60 C61 C63 -177.6(3) . . . . ?
C6 C1 C2 C3 -0.5(5) . . . . ?
C68 C53 C52 C51 -178.5(3) . . . . ?
C68 C53 C54 C55 177.6(3) . . . . ?
C37 C34 C35 C36 -176.8(3) . . . . ?
C8 C7 C12 C11 -1.0(5) . . . . ?
C8 C9 C10 C11 1.3(6) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C12 C7 C8 C9 1.7(5) . . . . ?
C12 C11 C10 C9 -0.5(6) . . . . ?
B1 C28 C27 N2 -3.6(4) . . . . ?
B1 C28 C27 C26 176.2(3) . . . . ?
B1 C28 C29 N3 -1.8(4) . . . . ?
B1 C28 C29 C30 177.8(3) . . . . ?
B1 C45 C44 C43 -172.3(3) . . . . ?
B1 C51 C52 C53 -174.2(3) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 4.015
1 2 0 5.915
-1 7 0 22.114
-2 0 1 8.870
0 3 1 8.799
-2 0 2 10.381
-2 1 2 11.294
-2 2 2 12.817
-3 3 2 18.227
1 5 2 14.114
-1 6 2 19.654
0 -2 3 10.443
2 2 3 10.500
4 6 3 20.138
1 0 4 11.136

_platon_squeeze_details          
;
TITL 32bnsi_0m_a.res in P-1
CELL   11.7436   16.3768   16.5371     81.93     79.69     71.30
SPGR P-1
# Solvent Accessible Volume =       527
# Electrons Found in S.A.V. =        66
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.829 0.177 0.493 !      20.70 eA-3
C102 0.028 0.175 0.378 !      14.17 eA-3
C103 0.889 0.232 0.436 !       4.26 eA-3
C104 0.048 0.333 0.370 !       2.82 eA-3
Q105 0.763 0.457 0.078 !       0.87 eA-3
Q106 0.407 0.274 0.235 !       0.85 eA-3
Q107 0.639 0.621 0.339 !       0.80 eA-3
Q108 0.534 0.672 0.108 !       0.80 eA-3
Q109 0.441 0.754 0.430 !       0.78 eA-3
Q110 0.310 0.648 0.395 !       0.77 eA-3
Q111 0.739 0.193 0.466 !       0.75 eA-3
Q112 0.717 0.220 0.060 !       0.73 eA-3
Q113 0.503 0.013 0.239 !       0.73 eA-3
Q114 0.844 0.095 0.480 !       0.72 eA-3
Q115 0.109 0.534 0.261 !       0.72 eA-3
Q116 0.298 0.013 0.288 !       0.70 eA-3
Q117 0.372 0.968 0.090 !       0.70 eA-3
Q118 0.971 0.611 0.424 !       0.69 eA-3
Q119 0.658 0.048 0.277 !       0.69 eA-3
Q120 0.188 0.768 0.470 !       0.69 eA-3
Q121 0.799 0.138 0.449 !       0.69 eA-3
Q122 0.234 0.194 0.034 !       0.68 eA-3
Q123 0.250 0.893 0.293 !       0.67 eA-3
Q124 0.234 0.886 0.128 !       0.67 eA-3
Q125 0.532 0.940 0.436 !       0.67 eA-3
Q126 0.387 0.271 0.360 !       0.67 eA-3
Q127 0.952 0.673 0.323 !       0.66 eA-3
Q128 0.796 0.578 0.173 !       0.66 eA-3
Q129 0.986 0.195 0.154 !       0.65 eA-3
Q130 0.777 0.542 0.405 !       0.65 eA-3
Q131 0.251 0.226 0.245 !       0.63 eA-3
Q132 0.970 0.819 0.094 !       0.62 eA-3
Q133 0.412 0.753 0.256 !       0.62 eA-3
Q134 0.906 0.375 0.155 !       0.61 eA-3
Q135 0.470 0.170 0.156 !       0.61 eA-3
Q136 0.983 0.793 0.117 !       0.61 eA-3
Q137 0.389 0.710 0.064 !       0.60 eA-3
Q138 0.169 0.290 0.040 !       0.60 eA-3
C139 0.015 0.217 0.311 !       0.58 eA-3
Q140 0.922 0.176 0.093 !       0.58 eA-3
Q141 0.268 0.380 0.020 !       0.57 eA-3
Q142 0.094 0.651 0.083 !       0.57 eA-3
Q143 0.144 0.655 0.235 !       0.57 eA-3
Q144 0.879 1.000 0.110 !       0.57 eA-3
Q145 0.126 0.829 0.437 !       0.56 eA-3
Q146 0.723 0.941 0.125 !       0.55 eA-3
Q147 0.208 0.169 0.183 !       0.54 eA-3
Q148 0.170 0.245 0.209 !       0.54 eA-3
Q149 0.450 0.274 0.437 !       0.54 eA-3
Q150 0.091 0.463 0.361 !       0.54 eA-3
Q151 0.969 0.250 0.072 !       0.54 eA-3
Q152 0.458 0.190 0.043 !       0.54 eA-3
Q153 0.593 0.972 0.024 !       0.53 eA-3
Q154 0.782 0.253 0.474 !       0.53 eA-3
Q155 0.990 0.710 0.394 !       0.53 eA-3
Q156 0.793 0.383 0.217 !       0.53 eA-3
Q157 0.800 0.203 0.269 !       0.52 eA-3
Q158 0.989 0.549 0.108 !       0.52 eA-3
Q159 0.958 0.818 0.252 !       0.52 eA-3
Q160 0.157 0.879 0.423 !       0.52 eA-3
Q161 0.927 0.997 0.419 !       0.51 eA-3
Q162 0.754 0.724 0.454 !       0.51 eA-3
Q163 0.892 0.311 0.255 !       0.51 eA-3
Q164 0.221 0.482 0.296 !       0.51 eA-3
Q165 0.611 0.378 0.484 !       0.51 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.001 0.499 503 66 ' '
2 0.483 0.849 0.730 12 0 ' '
3 0.516 0.151 0.270 11 0 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
