# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_tik13a_a
_database_code_depnum_ccdc_archive 'CCDC 2166502'
loop_
_audit_author_name
_audit_author_address
'Taichi Koike'
;Tohoku University
Japan
;
_audit_update_record             
;
2022-04-14 deposited with the CCDC.	2022-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          416
_chemical_formula_moiety         '2(C46 H89 B N2 Si7), 0.5(C14 H16), 2(C7 H8)'
_chemical_formula_sum            'C113 H202 B2 N4 Si14'
_chemical_formula_weight         2031.65

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1655(7)
_cell_length_b                   12.3858(7)
_cell_length_c                   22.4816(12)
_cell_angle_alpha                84.3400(10)
_cell_angle_beta                 85.9620(10)
_cell_angle_gamma                61.9680(10)
_cell_volume                     2974.4(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.34

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_F_000             1114
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.197
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6170
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            36530
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.910
_diffrn_reflns_theta_max         25.401
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10887
_reflns_number_gt                8016
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+1.7199P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10887
_refine_ls_number_parameters     649
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1229
_refine_ls_wR_factor_gt          0.1146
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.74939(7) 0.64219(7) 0.18596(3) 0.00944(18) Uani 1 1 d . . . . .
H1 H 0.772(3) 0.607(2) 0.1264(11) 0.013(7) Uiso 1 1 d . . . . .
Si2 Si 0.68424(7) 0.51559(7) 0.24430(3) 0.01113(18) Uani 1 1 d . U . . .
Si3 Si 0.73507(7) 0.33202(7) 0.21449(3) 0.00885(17) Uani 1 1 d . . . . .
Si6 Si 0.52080(7) 0.34805(7) 0.13934(4) 0.01328(19) Uani 1 1 d . . . . .
Si7 Si 0.77934(8) 0.31334(8) 0.07681(3) 0.01494(19) Uani 1 1 d . . . . .
Si4 Si 1.00422(7) 0.53176(8) 0.26110(4) 0.01523(19) Uani 1 1 d . . . . .
Si5 Si 0.96808(8) 0.69191(8) 0.13893(4) 0.0172(2) Uani 1 1 d . . . . .
N1 N 0.6456(2) 0.7981(2) 0.18785(10) 0.0125(5) Uani 1 1 d . . . . .
N2 N 0.7940(2) 0.1941(2) 0.25474(10) 0.0116(5) Uani 1 1 d . . . . .
C1 C 0.8808(3) 0.1396(3) 0.30541(12) 0.0120(6) Uani 1 1 d . . . . .
C2 C 0.5210(3) 0.8712(3) 0.16206(12) 0.0130(6) Uani 1 1 d . . . . .
C3 C 0.8168(3) 0.7755(3) 0.24432(13) 0.0134(6) Uani 1 1 d . . . . .
H2 H 0.790910 0.753497 0.284478 0.016 Uiso 1 1 calc R U . . .
H3 H 0.871866 0.812369 0.249429 0.016 Uiso 1 1 calc R U . . .
C4 C 0.5635(3) 0.4471(3) 0.35968(12) 0.0133(6) Uani 1 1 d . U . . .
H4 H 0.598291 0.367567 0.340608 0.016 Uiso 1 1 calc R U . . .
C5 C 0.6956(3) 0.2838(3) 0.14603(12) 0.0108(6) Uani 1 1 d . . . . .
C6 C 0.8975(3) 0.2385(3) 0.33328(12) 0.0135(6) Uani 1 1 d . . . . .
H5 H 0.816207 0.299910 0.349066 0.016 Uiso 1 1 calc R U . . .
H6 H 0.928492 0.280993 0.302339 0.016 Uiso 1 1 calc R U . . .
C7 C 0.8887(3) 0.6575(3) 0.20893(12) 0.0125(6) Uani 1 1 d . . . . .
C8 C 0.5237(3) 0.9565(3) 0.10815(12) 0.0151(7) Uani 1 1 d . . . . .
H7 H 0.552435 1.013079 0.120914 0.018 Uiso 1 1 calc R U . . .
H8 H 0.583463 0.906990 0.077289 0.018 Uiso 1 1 calc R U . . .
C9 C 0.8326(3) 0.0755(3) 0.35402(12) 0.0161(7) Uani 1 1 d . . . . .
H9 H 0.750885 0.135819 0.370030 0.019 Uiso 1 1 calc R U . . .
H10 H 0.821011 0.011281 0.336655 0.019 Uiso 1 1 calc R U . . .
C10 C 0.9423(3) 0.1169(3) 0.43214(13) 0.0216(7) Uani 1 1 d . . . . .
H11 H 0.861705 0.177371 0.449050 0.026 Uiso 1 1 calc R U . . .
H12 H 1.002272 0.079347 0.464896 0.026 Uiso 1 1 calc R U . . .
C11 C 0.7027(3) 0.8670(3) 0.20986(13) 0.0154(7) Uani 1 1 d . . . . .
H13 H 0.643070 0.929416 0.236299 0.018 Uiso 1 1 calc R U . . .
H14 H 0.727265 0.909296 0.175951 0.018 Uiso 1 1 calc R U . . .
C12 C 0.2962(3) 1.0246(3) 0.18174(13) 0.0192(7) Uani 1 1 d . . . . .
H15 H 0.235981 1.075432 0.212735 0.023 Uiso 1 1 calc R U . . .
C13 C 0.7624(3) 0.1084(3) 0.22756(12) 0.0149(6) Uani 1 1 d . . . . .
H16 H 0.680577 0.117632 0.243320 0.018 Uiso 1 1 calc R U . . .
H17 H 0.826257 0.022568 0.236829 0.018 Uiso 1 1 calc R U . . .
C14 C 0.7580(3) 0.1405(3) 0.16030(12) 0.0157(7) Uani 1 1 d . . . . .
H18 H 0.709789 0.107161 0.141892 0.019 Uiso 1 1 calc R U . . .
H19 H 0.843616 0.102376 0.142799 0.019 Uiso 1 1 calc R U . . .
C15 C 0.4203(3) 0.5171(3) 0.35357(14) 0.0203(7) Uani 1 1 d . . . . .
H20 H 0.400302 0.526479 0.310839 0.024 Uiso 1 1 calc R U . . .
H21 H 0.383287 0.467979 0.375292 0.024 Uiso 1 1 calc R U . . .
C16 C 0.4256(3) 0.9508(3) 0.20849(13) 0.0170(7) Uani 1 1 d . . . . .
H22 H 0.421474 0.897639 0.243525 0.020 Uiso 1 1 calc R U . . .
H23 H 0.452766 1.007780 0.222315 0.020 Uiso 1 1 calc R U . . .
C17 C 0.3616(3) 0.6437(3) 0.37793(14) 0.0232(7) Uani 1 1 d . . . . .
H24 H 0.271723 0.686910 0.369237 0.028 Uiso 1 1 calc R U . . .
H25 H 0.369565 0.633875 0.421902 0.028 Uiso 1 1 calc R U . . .
C18 C 0.9303(3) 0.5261(3) 0.33597(13) 0.0211(7) Uani 1 1 d . . . . .
H26 H 0.988140 0.454365 0.360551 0.032 Uiso 1 1 calc R U . . .
H27 H 0.853890 0.520090 0.331219 0.032 Uiso 1 1 calc R U . . .
H28 H 0.909831 0.600815 0.355523 0.032 Uiso 1 1 calc R U . . .
C19 C 0.3941(3) 1.0312(3) 0.08131(13) 0.0182(7) Uani 1 1 d . . . . .
H29 H 0.398227 1.086029 0.046426 0.022 Uiso 1 1 calc R U . . .
C20 C 0.5655(3) 0.6565(3) 0.35717(12) 0.0152(6) Uani 1 1 d . U . . .
H30 H 0.601098 0.708670 0.336316 0.018 Uiso 1 1 calc R U . . .
C21 C 1.0092(3) 0.0464(3) 0.28134(13) 0.0184(7) Uani 1 1 d . . . . .
H31 H 1.000920 -0.018266 0.262476 0.022 Uiso 1 1 calc R U . . .
H32 H 1.041082 0.088281 0.250513 0.022 Uiso 1 1 calc R U . . .
C22 C 1.1011(3) -0.0119(3) 0.33215(13) 0.0238(8) Uani 1 1 d . . . . .
H33 H 1.183509 -0.073219 0.316056 0.029 Uiso 1 1 calc R U . . .
C23 C 0.4746(3) 0.7863(3) 0.14107(14) 0.0195(7) Uani 1 1 d . . . . .
H34 H 0.470724 0.731409 0.175382 0.023 Uiso 1 1 calc R U . . .
H35 H 0.534050 0.734536 0.110740 0.023 Uiso 1 1 calc R U . . .
C24 C 0.4325(3) 0.5194(3) 0.13329(14) 0.0201(7) Uani 1 1 d . . . . .
H36 H 0.461688 0.551647 0.097566 0.030 Uiso 1 1 calc R U . . .
H37 H 0.446049 0.551004 0.168858 0.030 Uiso 1 1 calc R U . . .
H38 H 0.343398 0.545468 0.130282 0.030 Uiso 1 1 calc R U . . .
C25 C 0.9253(3) 0.0176(3) 0.40459(13) 0.0198(7) Uani 1 1 d . . . . .
H39 H 0.893365 -0.024460 0.436016 0.024 Uiso 1 1 calc R U . . .
C26 C 0.3509(3) 0.9440(3) 0.06068(13) 0.0213(7) Uani 1 1 d . . . . .
H40 H 0.409569 0.894135 0.029599 0.026 Uiso 1 1 calc R U . . .
H41 H 0.267513 0.991602 0.043121 0.026 Uiso 1 1 calc R U . . .
C27 C 0.3450(3) 0.8599(3) 0.11409(14) 0.0203(7) Uani 1 1 d . . . . .
H42 H 0.317393 0.802259 0.100520 0.024 Uiso 1 1 calc R U . . .
C28 C 0.5997(3) 0.4233(3) 0.42650(12) 0.0180(7) Uani 1 1 d . . . . .
H43 H 0.522897 0.449584 0.451912 0.022 Uiso 1 1 calc R U . . .
H44 H 0.651883 0.334086 0.435547 0.022 Uiso 1 1 calc R U . . .
C29 C 0.6698(3) 0.4897(3) 0.44253(13) 0.0230(7) Uani 1 1 d . . . . .
H45 H 0.753574 0.452499 0.422951 0.028 Uiso 1 1 calc R U . . .
H46 H 0.680917 0.478408 0.486306 0.028 Uiso 1 1 calc R U . . .
C30 C 0.9345(3) 0.2925(3) 0.09800(14) 0.0246(8) Uani 1 1 d . . . . .
H47 H 0.984450 0.291802 0.061730 0.037 Uiso 1 1 calc R U . . .
H48 H 0.977843 0.214523 0.122024 0.037 Uiso 1 1 calc R U . . .
H49 H 0.922611 0.360128 0.121335 0.037 Uiso 1 1 calc R U . . .
C31 C 0.9904(3) 0.1808(3) 0.38418(13) 0.0198(7) Uani 1 1 d . . . . .
H50 H 1.000149 0.246622 0.401990 0.024 Uiso 1 1 calc R U . . .
C32 C 1.0733(3) 0.3758(3) 0.23248(14) 0.0211(7) Uani 1 1 d . . . . .
H51 H 1.124587 0.314319 0.263337 0.032 Uiso 1 1 calc R U . . .
H52 H 1.125227 0.372863 0.196676 0.032 Uiso 1 1 calc R U . . .
H53 H 1.006396 0.358443 0.222413 0.032 Uiso 1 1 calc R U . . .
C33 C 0.4219(3) 0.7218(3) 0.35106(14) 0.0220(7) Uani 1 1 d . . . . .
H54 H 0.385757 0.799295 0.371173 0.026 Uiso 1 1 calc R U . . .
H55 H 0.402087 0.742896 0.308172 0.026 Uiso 1 1 calc R U . . .
C34 C 0.3023(3) 1.1086(3) 0.12849(14) 0.0209(7) Uani 1 1 d . . . . .
H56 H 0.218736 1.157367 0.111296 0.025 Uiso 1 1 calc R U . . .
H57 H 0.329393 1.165983 0.141812 0.025 Uiso 1 1 calc R U . . .
C35 C 0.6027(3) 0.6277(3) 0.42355(13) 0.0225(7) Uani 1 1 d . . . . .
H58 H 0.657862 0.663554 0.430492 0.027 Uiso 1 1 calc R U . . .
H59 H 0.526763 0.667566 0.449091 0.027 Uiso 1 1 calc R U . . .
C36 C 0.6889(3) 0.4703(3) 0.03998(14) 0.0247(8) Uani 1 1 d . . . . .
H60 H 0.663560 0.530945 0.069755 0.037 Uiso 1 1 calc R U . . .
H61 H 0.614743 0.476411 0.022196 0.037 Uiso 1 1 calc R U . . .
H62 H 0.740951 0.485914 0.008634 0.037 Uiso 1 1 calc R U . . .
C37 C 0.4550(3) 0.2945(3) 0.20673(13) 0.0209(7) Uani 1 1 d . . . . .
H63 H 0.363987 0.334027 0.204607 0.031 Uiso 1 1 calc R U . . .
H64 H 0.478074 0.316276 0.242927 0.031 Uiso 1 1 calc R U . . .
H65 H 0.488358 0.205338 0.207917 0.031 Uiso 1 1 calc R U . . .
C38 C 1.0514(3) -0.0761(3) 0.37970(14) 0.0247(8) Uani 1 1 d . . . . .
H66 H 1.111217 -0.115033 0.412466 0.030 Uiso 1 1 calc R U . . .
H67 H 1.041748 -0.141065 0.361924 0.030 Uiso 1 1 calc R U . . .
C39 C 0.2533(3) 0.9365(3) 0.16147(14) 0.0213(7) Uani 1 1 d . . . . .
H68 H 0.249212 0.882263 0.196015 0.026 Uiso 1 1 calc R U . . .
H69 H 0.169037 0.983537 0.144763 0.026 Uiso 1 1 calc R U . . .
C40 C 0.4892(3) 0.2897(3) 0.07237(13) 0.0204(7) Uani 1 1 d . . . . .
H70 H 0.400402 0.312439 0.072095 0.031 Uiso 1 1 calc R U . . .
H71 H 0.538548 0.200209 0.073942 0.031 Uiso 1 1 calc R U . . .
H72 H 0.511984 0.325912 0.035969 0.031 Uiso 1 1 calc R U . . .
C41 C 1.0423(3) 0.7885(3) 0.15575(15) 0.0251(8) Uani 1 1 d . . . . .
H73 H 1.094111 0.751111 0.190919 0.038 Uiso 1 1 calc R U . . .
H74 H 0.977202 0.871085 0.163742 0.038 Uiso 1 1 calc R U . . .
H75 H 1.094240 0.793627 0.121356 0.038 Uiso 1 1 calc R U . . .
C42 C 0.5733(3) 0.0713(3) 0.44712(15) 0.0298(8) Uani 1 1 d . . . . .
C43 C 0.8646(3) 0.7791(3) 0.07454(14) 0.0277(8) Uani 1 1 d . . . . .
H76 H 0.914398 0.791753 0.041065 0.042 Uiso 1 1 calc R U . . .
H77 H 0.800252 0.858756 0.086861 0.042 Uiso 1 1 calc R U . . .
H78 H 0.824972 0.732286 0.062055 0.042 Uiso 1 1 calc R U . . .
C44 C 0.6019(4) -0.0259(3) 0.41200(16) 0.0353(9) Uani 1 1 d . . . . .
H79 H 0.669766 -0.104114 0.422087 0.042 Uiso 1 1 calc R U . . .
C45 C 1.1170(3) 0.0872(3) 0.36006(14) 0.0266(8) Uani 1 1 d . . . . .
H80 H 1.150441 0.128325 0.329649 0.032 Uiso 1 1 calc R U . . .
H81 H 1.176545 0.049716 0.392977 0.032 Uiso 1 1 calc R U . . .
B1 B 0.6135(3) 0.5337(3) 0.32480(14) 0.0130(5) Uani 1 1 d . U . . .
C46 C 1.1366(3) 0.5626(3) 0.27561(15) 0.0284(8) Uani 1 1 d . . . . .
H82 H 1.103547 0.644476 0.290102 0.043 Uiso 1 1 calc R U . . .
H83 H 1.185334 0.558264 0.238465 0.043 Uiso 1 1 calc R U . . .
H84 H 1.190195 0.501030 0.305829 0.043 Uiso 1 1 calc R U . . .
C47 C 0.5327(4) -0.0097(4) 0.36290(16) 0.0368(9) Uani 1 1 d . . . . .
H85 H 0.553339 -0.077006 0.339645 0.044 Uiso 1 1 calc R U . . .
C48 C 0.8092(3) 0.1986(3) 0.02143(14) 0.0300(8) Uani 1 1 d . . . . .
H86 H 0.730197 0.202000 0.011889 0.045 Uiso 1 1 calc R U . . .
H87 H 0.865315 0.116202 0.038524 0.045 Uiso 1 1 calc R U . . .
H88 H 0.847646 0.217564 -0.015121 0.045 Uiso 1 1 calc R U . . .
C49 C 0.4750(4) 0.1831(3) 0.43034(16) 0.0365(9) Uani 1 1 d . . . . .
H89 H 0.453981 0.250964 0.453303 0.044 Uiso 1 1 calc R U . . .
C50 C 1.0901(3) 0.5476(3) 0.10757(15) 0.0292(8) Uani 1 1 d . . . . .
H90 H 1.123655 0.567987 0.069716 0.044 Uiso 1 1 calc R U . . .
H91 H 1.053057 0.494906 0.100567 0.044 Uiso 1 1 calc R U . . .
H92 H 1.157411 0.504373 0.136008 0.044 Uiso 1 1 calc R U . . .
C51 C 0.4344(4) 0.1022(4) 0.34701(15) 0.0400(10) Uani 1 1 d . . . . .
H93 H 0.386838 0.112348 0.313230 0.048 Uiso 1 1 calc R U . . .
C52 C 0.6458(4) 0.0559(4) 0.50070(16) 0.0415(10) Uani 1 1 d . . . . .
H94 H 0.684271 0.110389 0.495134 0.062 Uiso 1 1 calc R U . . .
H95 H 0.710962 -0.029352 0.506168 0.062 Uiso 1 1 calc R U . . .
H96 H 0.590049 0.076713 0.536101 0.062 Uiso 1 1 calc R U . . .
C53 C 0.4059(4) 0.1991(4) 0.38060(16) 0.0442(10) Uani 1 1 d . . . . .
H97 H 0.338702 0.277279 0.369811 0.053 Uiso 1 1 calc R U . . .
C54A C -0.0817(17) 0.5459(13) 0.5181(14) 0.052(7) Uani 0.5 1 d D . P A -1
H98 H -0.153594 0.619817 0.527018 0.062 Uiso 0.5 1 calc R U P . .
C55A C 0.0196(15) 0.3273(19) 0.5250(11) 0.078(7) Uani 0.5 1 d D . P A -1
H99 H 0.022370 0.250138 0.536376 0.093 Uiso 0.5 1 calc R U P A -1
C56A C 0.1180(10) 0.3365(9) 0.4940(4) 0.059(3) Uani 0.5 1 d D . P A -1
H100 H 0.190190 0.262991 0.484800 0.071 Uiso 0.5 1 calc R U P A -1
C57A C 0.004(3) 0.673(2) 0.4634(14) 0.113(10) Uani 0.5 1 d . . P A -1
H101 H 0.067862 0.685210 0.481654 0.169 Uiso 0.5 1 calc R U P A -1
H102 H -0.078457 0.739479 0.472614 0.169 Uiso 0.5 1 calc R U P A -1
H103 H 0.018529 0.672377 0.419936 0.169 Uiso 0.5 1 calc R U P A -1
C58A C 0.0112(8) 0.5574(9) 0.4868(3) 0.040(2) Uani 0.5 1 d D . P A -1
C59A C 0.1164(14) 0.4475(8) 0.4756(11) 0.032(4) Uani 0.5 1 d D . P A -1
H104 H 0.187157 0.448526 0.455430 0.039 Uiso 0.5 1 calc R U P A -1
C60A C -0.0830(14) 0.4368(16) 0.5386(5) 0.083(5) Uani 0.5 1 d D . P A -1
H105 H -0.152131 0.437212 0.561282 0.100 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N1 1.744(2) . ?
Si1 C7 1.903(3) . ?
Si1 Si2 2.3289(11) . ?
Si1 H1 1.42(3) . ?
Si2 B1 1.935(3) . ?
Si2 Si3 2.2184(11) . ?
Si3 N2 1.699(2) . ?
Si3 C5 1.874(3) . ?
Si6 C40 1.869(3) . ?
Si6 C24 1.871(3) . ?
Si6 C37 1.872(3) . ?
Si6 C5 1.899(3) . ?
Si7 C36 1.864(3) . ?
Si7 C48 1.871(3) . ?
Si7 C30 1.871(3) . ?
Si7 C5 1.900(3) . ?
Si4 C18 1.863(3) . ?
Si4 C32 1.870(3) . ?
Si4 C46 1.877(3) . ?
Si4 C7 1.895(3) . ?
Si5 C50 1.871(3) . ?
Si5 C43 1.875(3) . ?
Si5 C41 1.882(3) . ?
Si5 C7 1.905(3) . ?
N1 C11 1.465(3) . ?
N1 C2 1.479(4) . ?
N2 C13 1.481(3) . ?
N2 C1 1.489(3) . ?
C1 C6 1.529(4) . ?
C1 C9 1.531(4) . ?
C1 C21 1.541(4) . ?
C2 C23 1.530(4) . ?
C2 C8 1.537(4) . ?
C2 C16 1.538(4) . ?
C3 C11 1.520(4) . ?
C3 C7 1.570(4) . ?
C3 H2 0.9900 . ?
C3 H3 0.9900 . ?
C4 C15 1.547(4) . ?
C4 C28 1.556(4) . ?
C4 B1 1.586(4) . ?
C4 H4 1.0000 . ?
C5 C14 1.577(4) . ?
C6 C31 1.536(4) . ?
C6 H5 0.9900 . ?
C6 H6 0.9900 . ?
C8 C19 1.536(4) . ?
C8 H7 0.9900 . ?
C8 H8 0.9900 . ?
C9 C25 1.529(4) . ?
C9 H9 0.9900 . ?
C9 H10 0.9900 . ?
C10 C31 1.520(4) . ?
C10 C25 1.532(4) . ?
C10 H11 0.9900 . ?
C10 H12 0.9900 . ?
C11 H13 0.9900 . ?
C11 H14 0.9900 . ?
C12 C39 1.528(4) . ?
C12 C34 1.528(4) . ?
C12 C16 1.532(4) . ?
C12 H15 1.0000 . ?
C13 C14 1.523(4) . ?
C13 H16 0.9900 . ?
C13 H17 0.9900 . ?
C14 H18 0.9900 . ?
C14 H19 0.9900 . ?
C15 C17 1.526(4) . ?
C15 H20 0.9900 . ?
C15 H21 0.9900 . ?
C16 H22 0.9900 . ?
C16 H23 0.9900 . ?
C17 C33 1.526(4) . ?
C17 H24 0.9900 . ?
C17 H25 0.9900 . ?
C18 H26 0.9800 . ?
C18 H27 0.9800 . ?
C18 H28 0.9800 . ?
C19 C34 1.522(4) . ?
C19 C26 1.525(4) . ?
C19 H29 1.0000 . ?
C20 C35 1.548(4) . ?
C20 C33 1.552(4) . ?
C20 B1 1.583(4) . ?
C20 H30 1.0000 . ?
C21 C22 1.528(4) . ?
C21 H31 0.9900 . ?
C21 H32 0.9900 . ?
C22 C45 1.526(5) . ?
C22 C38 1.528(4) . ?
C22 H33 1.0000 . ?
C23 C27 1.535(4) . ?
C23 H34 0.9900 . ?
C23 H35 0.9900 . ?
C24 H36 0.9800 . ?
C24 H37 0.9800 . ?
C24 H38 0.9800 . ?
C25 C38 1.532(4) . ?
C25 H39 1.0000 . ?
C26 C27 1.530(4) . ?
C26 H40 0.9900 . ?
C26 H41 0.9900 . ?
C27 C39 1.522(4) . ?
C27 H42 1.0000 . ?
C28 C29 1.515(4) . ?
C28 H43 0.9900 . ?
C28 H44 0.9900 . ?
C29 C35 1.537(4) . ?
C29 H45 0.9900 . ?
C29 H46 0.9900 . ?
C30 H47 0.9800 . ?
C30 H48 0.9800 . ?
C30 H49 0.9800 . ?
C31 C45 1.529(4) . ?
C31 H50 1.0000 . ?
C32 H51 0.9800 . ?
C32 H52 0.9800 . ?
C32 H53 0.9800 . ?
C33 H54 0.9900 . ?
C33 H55 0.9900 . ?
C34 H56 0.9900 . ?
C34 H57 0.9900 . ?
C35 H58 0.9900 . ?
C35 H59 0.9900 . ?
C36 H60 0.9800 . ?
C36 H61 0.9800 . ?
C36 H62 0.9800 . ?
C37 H63 0.9800 . ?
C37 H64 0.9800 . ?
C37 H65 0.9800 . ?
C38 H66 0.9900 . ?
C38 H67 0.9900 . ?
C39 H68 0.9900 . ?
C39 H69 0.9900 . ?
C40 H70 0.9800 . ?
C40 H71 0.9800 . ?
C40 H72 0.9800 . ?
C41 H73 0.9800 . ?
C41 H74 0.9800 . ?
C41 H75 0.9800 . ?
C42 C49 1.377(5) . ?
C42 C44 1.396(5) . ?
C42 C52 1.487(5) . ?
C43 H76 0.9800 . ?
C43 H77 0.9800 . ?
C43 H78 0.9800 . ?
C44 C47 1.377(5) . ?
C44 H79 0.9500 . ?
C45 H80 0.9900 . ?
C45 H81 0.9900 . ?
C46 H82 0.9800 . ?
C46 H83 0.9800 . ?
C46 H84 0.9800 . ?
C47 C51 1.372(5) . ?
C47 H85 0.9500 . ?
C48 H86 0.9800 . ?
C48 H87 0.9800 . ?
C48 H88 0.9800 . ?
C49 C53 1.389(5) . ?
C49 H89 0.9500 . ?
C50 H90 0.9800 . ?
C50 H91 0.9800 . ?
C50 H92 0.9800 . ?
C51 C53 1.372(5) . ?
C51 H93 0.9500 . ?
C52 H94 0.9800 . ?
C52 H95 0.9800 . ?
C52 H96 0.9800 . ?
C53 H97 0.9500 . ?
C54A C58A 1.346(17) . ?
C54A C60A 1.392(5) . ?
C54A H98 0.9500 . ?
C55A C60A 1.389(5) . ?
C55A C56A 1.389(5) . ?
C55A H99 0.9500 . ?
C56A C59A 1.387(5) . ?
C56A H100 0.9500 . ?
C57A C58A 1.44(2) . ?
C57A H101 0.9800 . ?
C57A H102 0.9800 . ?
C57A H103 0.9800 . ?
C58A C59A 1.392(5) . ?
C59A H104 0.9500 . ?
C60A H105 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 C7 94.63(12) . . ?
N1 Si1 Si2 113.76(8) . . ?
C7 Si1 Si2 119.93(9) . . ?
N1 Si1 H1 110.9(11) . . ?
C7 Si1 H1 107.8(11) . . ?
Si2 Si1 H1 109.0(11) . . ?
B1 Si2 Si3 111.47(11) . . ?
B1 Si2 Si1 128.79(11) . . ?
Si3 Si2 Si1 118.83(4) . . ?
N2 Si3 C5 97.85(12) . . ?
N2 Si3 Si2 129.05(9) . . ?
C5 Si3 Si2 131.82(9) . . ?
C40 Si6 C24 108.72(14) . . ?
C40 Si6 C37 107.76(14) . . ?
C24 Si6 C37 106.54(14) . . ?
C40 Si6 C5 109.24(13) . . ?
C24 Si6 C5 114.27(13) . . ?
C37 Si6 C5 110.09(13) . . ?
C36 Si7 C48 108.59(15) . . ?
C36 Si7 C30 109.25(15) . . ?
C48 Si7 C30 107.17(15) . . ?
C36 Si7 C5 112.46(14) . . ?
C48 Si7 C5 109.97(14) . . ?
C30 Si7 C5 109.26(13) . . ?
C18 Si4 C32 108.25(14) . . ?
C18 Si4 C46 105.09(15) . . ?
C32 Si4 C46 107.31(15) . . ?
C18 Si4 C7 110.87(13) . . ?
C32 Si4 C7 113.72(13) . . ?
C46 Si4 C7 111.16(14) . . ?
C50 Si5 C43 104.45(16) . . ?
C50 Si5 C41 108.95(15) . . ?
C43 Si5 C41 104.75(15) . . ?
C50 Si5 C7 111.42(14) . . ?
C43 Si5 C7 116.12(13) . . ?
C41 Si5 C7 110.67(13) . . ?
C11 N1 C2 116.5(2) . . ?
C11 N1 Si1 112.38(18) . . ?
C2 N1 Si1 130.24(18) . . ?
C13 N2 C1 115.4(2) . . ?
C13 N2 Si3 110.69(17) . . ?
C1 N2 Si3 133.38(19) . . ?
N2 C1 C6 110.7(2) . . ?
N2 C1 C9 111.2(2) . . ?
C6 C1 C9 108.6(2) . . ?
N2 C1 C21 108.7(2) . . ?
C6 C1 C21 107.9(2) . . ?
C9 C1 C21 109.7(2) . . ?
N1 C2 C23 110.1(2) . . ?
N1 C2 C8 111.4(2) . . ?
C23 C2 C8 108.1(2) . . ?
N1 C2 C16 111.2(2) . . ?
C23 C2 C16 107.8(2) . . ?
C8 C2 C16 108.0(2) . . ?
C11 C3 C7 109.2(2) . . ?
C11 C3 H2 109.8 . . ?
C7 C3 H2 109.8 . . ?
C11 C3 H3 109.8 . . ?
C7 C3 H3 109.8 . . ?
H2 C3 H3 108.3 . . ?
C15 C4 C28 111.0(2) . . ?
C15 C4 B1 105.2(2) . . ?
C28 C4 B1 110.6(2) . . ?
C15 C4 H4 110.0 . . ?
C28 C4 H4 110.0 . . ?
B1 C4 H4 110.0 . . ?
C14 C5 Si3 100.66(17) . . ?
C14 C5 Si6 109.92(19) . . ?
Si3 C5 Si6 111.75(14) . . ?
C14 C5 Si7 106.90(18) . . ?
Si3 C5 Si7 111.38(14) . . ?
Si6 C5 Si7 115.12(14) . . ?
C1 C6 C31 110.3(2) . . ?
C1 C6 H5 109.6 . . ?
C31 C6 H5 109.6 . . ?
C1 C6 H6 109.6 . . ?
C31 C6 H6 109.6 . . ?
H5 C6 H6 108.1 . . ?
C3 C7 Si4 107.88(18) . . ?
C3 C7 Si1 98.52(18) . . ?
Si4 C7 Si1 118.31(15) . . ?
C3 C7 Si5 110.13(19) . . ?
Si4 C7 Si5 112.20(14) . . ?
Si1 C7 Si5 108.82(14) . . ?
C19 C8 C2 111.1(2) . . ?
C19 C8 H7 109.4 . . ?
C2 C8 H7 109.4 . . ?
C19 C8 H8 109.4 . . ?
C2 C8 H8 109.4 . . ?
H7 C8 H8 108.0 . . ?
C25 C9 C1 110.0(2) . . ?
C25 C9 H9 109.7 . . ?
C1 C9 H9 109.7 . . ?
C25 C9 H10 109.7 . . ?
C1 C9 H10 109.7 . . ?
H9 C9 H10 108.2 . . ?
C31 C10 C25 109.3(2) . . ?
C31 C10 H11 109.8 . . ?
C25 C10 H11 109.8 . . ?
C31 C10 H12 109.8 . . ?
C25 C10 H12 109.8 . . ?
H11 C10 H12 108.3 . . ?
N1 C11 C3 107.3(2) . . ?
N1 C11 H13 110.3 . . ?
C3 C11 H13 110.3 . . ?
N1 C11 H14 110.3 . . ?
C3 C11 H14 110.3 . . ?
H13 C11 H14 108.5 . . ?
C39 C12 C34 110.0(2) . . ?
C39 C12 C16 109.4(2) . . ?
C34 C12 C16 109.3(2) . . ?
C39 C12 H15 109.4 . . ?
C34 C12 H15 109.4 . . ?
C16 C12 H15 109.4 . . ?
N2 C13 C14 106.9(2) . . ?
N2 C13 H16 110.3 . . ?
C14 C13 H16 110.3 . . ?
N2 C13 H17 110.3 . . ?
C14 C13 H17 110.3 . . ?
H16 C13 H17 108.6 . . ?
C13 C14 C5 110.7(2) . . ?
C13 C14 H18 109.5 . . ?
C5 C14 H18 109.5 . . ?
C13 C14 H19 109.5 . . ?
C5 C14 H19 109.5 . . ?
H18 C14 H19 108.1 . . ?
C17 C15 C4 112.9(3) . . ?
C17 C15 H20 109.0 . . ?
C4 C15 H20 109.0 . . ?
C17 C15 H21 109.0 . . ?
C4 C15 H21 109.0 . . ?
H20 C15 H21 107.8 . . ?
C12 C16 C2 110.9(2) . . ?
C12 C16 H22 109.5 . . ?
C2 C16 H22 109.5 . . ?
C12 C16 H23 109.5 . . ?
C2 C16 H23 109.5 . . ?
H22 C16 H23 108.0 . . ?
C33 C17 C15 112.6(2) . . ?
C33 C17 H24 109.1 . . ?
C15 C17 H24 109.1 . . ?
C33 C17 H25 109.1 . . ?
C15 C17 H25 109.1 . . ?
H24 C17 H25 107.8 . . ?
Si4 C18 H26 109.5 . . ?
Si4 C18 H27 109.5 . . ?
H26 C18 H27 109.5 . . ?
Si4 C18 H28 109.5 . . ?
H26 C18 H28 109.5 . . ?
H27 C18 H28 109.5 . . ?
C34 C19 C26 109.4(2) . . ?
C34 C19 C8 109.5(2) . . ?
C26 C19 C8 109.4(2) . . ?
C34 C19 H29 109.5 . . ?
C26 C19 H29 109.5 . . ?
C8 C19 H29 109.5 . . ?
C35 C20 C33 111.6(2) . . ?
C35 C20 B1 110.6(2) . . ?
C33 C20 B1 105.0(2) . . ?
C35 C20 H30 109.9 . . ?
C33 C20 H30 109.9 . . ?
B1 C20 H30 109.9 . . ?
C22 C21 C1 110.3(2) . . ?
C22 C21 H31 109.6 . . ?
C1 C21 H31 109.6 . . ?
C22 C21 H32 109.6 . . ?
C1 C21 H32 109.6 . . ?
H31 C21 H32 108.1 . . ?
C45 C22 C38 109.4(3) . . ?
C45 C22 C21 109.7(3) . . ?
C38 C22 C21 109.4(3) . . ?
C45 C22 H33 109.4 . . ?
C38 C22 H33 109.4 . . ?
C21 C22 H33 109.4 . . ?
C2 C23 C27 111.2(2) . . ?
C2 C23 H34 109.4 . . ?
C27 C23 H34 109.4 . . ?
C2 C23 H35 109.4 . . ?
C27 C23 H35 109.4 . . ?
H34 C23 H35 108.0 . . ?
Si6 C24 H36 109.5 . . ?
Si6 C24 H37 109.5 . . ?
H36 C24 H37 109.5 . . ?
Si6 C24 H38 109.5 . . ?
H36 C24 H38 109.5 . . ?
H37 C24 H38 109.5 . . ?
C9 C25 C38 109.5(2) . . ?
C9 C25 C10 109.9(2) . . ?
C38 C25 C10 109.0(3) . . ?
C9 C25 H39 109.5 . . ?
C38 C25 H39 109.5 . . ?
C10 C25 H39 109.5 . . ?
C19 C26 C27 109.4(2) . . ?
C19 C26 H40 109.8 . . ?
C27 C26 H40 109.8 . . ?
C19 C26 H41 109.8 . . ?
C27 C26 H41 109.8 . . ?
H40 C26 H41 108.2 . . ?
C39 C27 C26 109.8(2) . . ?
C39 C27 C23 109.1(2) . . ?
C26 C27 C23 109.6(3) . . ?
C39 C27 H42 109.5 . . ?
C26 C27 H42 109.5 . . ?
C23 C27 H42 109.5 . . ?
C29 C28 C4 113.5(2) . . ?
C29 C28 H43 108.9 . . ?
C4 C28 H43 108.9 . . ?
C29 C28 H44 108.9 . . ?
C4 C28 H44 108.9 . . ?
H43 C28 H44 107.7 . . ?
C28 C29 C35 112.9(3) . . ?
C28 C29 H45 109.0 . . ?
C35 C29 H45 109.0 . . ?
C28 C29 H46 109.0 . . ?
C35 C29 H46 109.0 . . ?
H45 C29 H46 107.8 . . ?
Si7 C30 H47 109.5 . . ?
Si7 C30 H48 109.5 . . ?
H47 C30 H48 109.5 . . ?
Si7 C30 H49 109.5 . . ?
H47 C30 H49 109.5 . . ?
H48 C30 H49 109.5 . . ?
C10 C31 C45 109.2(3) . . ?
C10 C31 C6 109.7(2) . . ?
C45 C31 C6 110.0(2) . . ?
C10 C31 H50 109.3 . . ?
C45 C31 H50 109.3 . . ?
C6 C31 H50 109.3 . . ?
Si4 C32 H51 109.5 . . ?
Si4 C32 H52 109.5 . . ?
H51 C32 H52 109.5 . . ?
Si4 C32 H53 109.5 . . ?
H51 C32 H53 109.5 . . ?
H52 C32 H53 109.5 . . ?
C17 C33 C20 113.0(2) . . ?
C17 C33 H54 109.0 . . ?
C20 C33 H54 109.0 . . ?
C17 C33 H55 109.0 . . ?
C20 C33 H55 109.0 . . ?
H54 C33 H55 107.8 . . ?
C19 C34 C12 109.4(2) . . ?
C19 C34 H56 109.8 . . ?
C12 C34 H56 109.8 . . ?
C19 C34 H57 109.8 . . ?
C12 C34 H57 109.8 . . ?
H56 C34 H57 108.2 . . ?
C29 C35 C20 113.5(2) . . ?
C29 C35 H58 108.9 . . ?
C20 C35 H58 108.9 . . ?
C29 C35 H59 108.9 . . ?
C20 C35 H59 108.9 . . ?
H58 C35 H59 107.7 . . ?
Si7 C36 H60 109.5 . . ?
Si7 C36 H61 109.5 . . ?
H60 C36 H61 109.5 . . ?
Si7 C36 H62 109.5 . . ?
H60 C36 H62 109.5 . . ?
H61 C36 H62 109.5 . . ?
Si6 C37 H63 109.5 . . ?
Si6 C37 H64 109.5 . . ?
H63 C37 H64 109.5 . . ?
Si6 C37 H65 109.5 . . ?
H63 C37 H65 109.5 . . ?
H64 C37 H65 109.5 . . ?
C22 C38 C25 109.6(3) . . ?
C22 C38 H66 109.7 . . ?
C25 C38 H66 109.7 . . ?
C22 C38 H67 109.7 . . ?
C25 C38 H67 109.7 . . ?
H66 C38 H67 108.2 . . ?
C27 C39 C12 109.0(2) . . ?
C27 C39 H68 109.9 . . ?
C12 C39 H68 109.9 . . ?
C27 C39 H69 109.9 . . ?
C12 C39 H69 109.9 . . ?
H68 C39 H69 108.3 . . ?
Si6 C40 H70 109.5 . . ?
Si6 C40 H71 109.5 . . ?
H70 C40 H71 109.5 . . ?
Si6 C40 H72 109.5 . . ?
H70 C40 H72 109.5 . . ?
H71 C40 H72 109.5 . . ?
Si5 C41 H73 109.5 . . ?
Si5 C41 H74 109.5 . . ?
H73 C41 H74 109.5 . . ?
Si5 C41 H75 109.5 . . ?
H73 C41 H75 109.5 . . ?
H74 C41 H75 109.5 . . ?
C49 C42 C44 117.5(3) . . ?
C49 C42 C52 120.7(3) . . ?
C44 C42 C52 121.8(4) . . ?
Si5 C43 H76 109.5 . . ?
Si5 C43 H77 109.5 . . ?
H76 C43 H77 109.5 . . ?
Si5 C43 H78 109.5 . . ?
H76 C43 H78 109.5 . . ?
H77 C43 H78 109.5 . . ?
C47 C44 C42 120.7(4) . . ?
C47 C44 H79 119.7 . . ?
C42 C44 H79 119.7 . . ?
C22 C45 C31 109.0(3) . . ?
C22 C45 H80 109.9 . . ?
C31 C45 H80 109.9 . . ?
C22 C45 H81 109.9 . . ?
C31 C45 H81 109.9 . . ?
H80 C45 H81 108.3 . . ?
C20 B1 C4 110.2(2) . . ?
C20 B1 Si2 122.7(2) . . ?
C4 B1 Si2 125.3(2) . . ?
Si4 C46 H82 109.5 . . ?
Si4 C46 H83 109.5 . . ?
H82 C46 H83 109.5 . . ?
Si4 C46 H84 109.5 . . ?
H82 C46 H84 109.5 . . ?
H83 C46 H84 109.5 . . ?
C51 C47 C44 121.1(3) . . ?
C51 C47 H85 119.5 . . ?
C44 C47 H85 119.5 . . ?
Si7 C48 H86 109.5 . . ?
Si7 C48 H87 109.5 . . ?
H86 C48 H87 109.5 . . ?
Si7 C48 H88 109.5 . . ?
H86 C48 H88 109.5 . . ?
H87 C48 H88 109.5 . . ?
C42 C49 C53 121.5(3) . . ?
C42 C49 H89 119.3 . . ?
C53 C49 H89 119.3 . . ?
Si5 C50 H90 109.5 . . ?
Si5 C50 H91 109.5 . . ?
H90 C50 H91 109.5 . . ?
Si5 C50 H92 109.5 . . ?
H90 C50 H92 109.5 . . ?
H91 C50 H92 109.5 . . ?
C47 C51 C53 119.1(4) . . ?
C47 C51 H93 120.5 . . ?
C53 C51 H93 120.5 . . ?
C42 C52 H94 109.5 . . ?
C42 C52 H95 109.5 . . ?
H94 C52 H95 109.5 . . ?
C42 C52 H96 109.5 . . ?
H94 C52 H96 109.5 . . ?
H95 C52 H96 109.5 . . ?
C51 C53 C49 120.1(4) . . ?
C51 C53 H97 119.9 . . ?
C49 C53 H97 119.9 . . ?
C58A C54A C60A 126.6(16) . . ?
C58A C54A H98 116.7 . . ?
C60A C54A H98 116.7 . . ?
C60A C55A C56A 116.5(15) . . ?
C60A C55A H99 121.8 . . ?
C56A C55A H99 121.8 . . ?
C59A C56A C55A 123.4(14) . . ?
C59A C56A H100 118.3 . . ?
C55A C56A H100 118.3 . . ?
C59A C56A H98 29.7(13) . 2_566 ?
C55A C56A H98 152.7(17) . 2_566 ?
H100 C56A H98 88.8 . 2_566 ?
C58A C57A H101 109.5 . . ?
C58A C57A H102 109.5 . . ?
H101 C57A H102 109.5 . . ?
C58A C57A H103 109.5 . . ?
H101 C57A H103 109.5 . . ?
H102 C57A H103 109.5 . . ?
C54A C58A C59A 115.2(12) . . ?
C54A C58A C57A 124.1(13) . . ?
C59A C58A C57A 120.6(15) . . ?
C56A C59A C58A 120.2(12) . . ?
C56A C59A H104 119.9 . . ?
C58A C59A H104 119.9 . . ?
C56A C59A H98 37.7(15) . 2_566 ?
C58A C59A H98 157(2) . 2_566 ?
H104 C59A H98 82.6 . 2_566 ?
C55A C60A C54A 118.0(15) . . ?
C55A C60A H105 121.0 . . ?
C54A C60A H105 121.0 . . ?

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
C7 Si1 N1 C11 -4.9(2) . . . . ?
Si2 Si1 N1 C11 120.76(18) . . . . ?
C7 Si1 N1 C2 163.7(2) . . . . ?
Si2 Si1 N1 C2 -70.7(2) . . . . ?
C5 Si3 N2 C13 -13.5(2) . . . . ?
Si2 Si3 N2 C13 154.54(15) . . . . ?
C5 Si3 N2 C1 157.7(2) . . . . ?
Si2 Si3 N2 C1 -34.2(3) . . . . ?
C13 N2 C1 C6 -175.0(2) . . . . ?
Si3 N2 C1 C6 14.1(3) . . . . ?
C13 N2 C1 C9 -54.2(3) . . . . ?
Si3 N2 C1 C9 134.9(2) . . . . ?
C13 N2 C1 C21 66.7(3) . . . . ?
Si3 N2 C1 C21 -104.2(3) . . . . ?
C11 N1 C2 C23 179.8(2) . . . . ?
Si1 N1 C2 C23 11.6(3) . . . . ?
C11 N1 C2 C8 59.9(3) . . . . ?
Si1 N1 C2 C8 -108.3(3) . . . . ?
C11 N1 C2 C16 -60.7(3) . . . . ?
Si1 N1 C2 C16 131.1(2) . . . . ?
N2 Si3 C5 C14 -8.45(19) . . . . ?
Si2 Si3 C5 C14 -176.03(13) . . . . ?
N2 Si3 C5 Si6 108.19(15) . . . . ?
Si2 Si3 C5 Si6 -59.39(18) . . . . ?
N2 Si3 C5 Si7 -121.49(14) . . . . ?
Si2 Si3 C5 Si7 70.92(17) . . . . ?
C40 Si6 C5 C14 -66.3(2) . . . . ?
C24 Si6 C5 C14 171.72(18) . . . . ?
C37 Si6 C5 C14 51.9(2) . . . . ?
C40 Si6 C5 Si3 -177.14(14) . . . . ?
C24 Si6 C5 Si3 60.84(19) . . . . ?
C37 Si6 C5 Si3 -58.99(18) . . . . ?
C40 Si6 C5 Si7 54.51(19) . . . . ?
C24 Si6 C5 Si7 -67.51(19) . . . . ?
C37 Si6 C5 Si7 172.66(15) . . . . ?
C36 Si7 C5 C14 162.33(19) . . . . ?
C48 Si7 C5 C14 41.2(2) . . . . ?
C30 Si7 C5 C14 -76.2(2) . . . . ?
C36 Si7 C5 Si3 -88.61(17) . . . . ?
C48 Si7 C5 Si3 150.25(16) . . . . ?
C30 Si7 C5 Si3 32.89(19) . . . . ?
C36 Si7 C5 Si6 39.9(2) . . . . ?
C48 Si7 C5 Si6 -81.21(19) . . . . ?
C30 Si7 C5 Si6 161.42(15) . . . . ?
N2 C1 C6 C31 -178.2(2) . . . . ?
C9 C1 C6 C31 59.4(3) . . . . ?
C21 C1 C6 C31 -59.4(3) . . . . ?
C11 C3 C7 Si4 -165.86(19) . . . . ?
C11 C3 C7 Si1 -42.3(2) . . . . ?
C11 C3 C7 Si5 71.4(2) . . . . ?
C18 Si4 C7 C3 45.0(2) . . . . ?
C32 Si4 C7 C3 167.26(18) . . . . ?
C46 Si4 C7 C3 -71.5(2) . . . . ?
C18 Si4 C7 Si1 -65.52(19) . . . . ?
C32 Si4 C7 Si1 56.7(2) . . . . ?
C46 Si4 C7 Si1 177.97(16) . . . . ?
C18 Si4 C7 Si5 166.49(14) . . . . ?
C32 Si4 C7 Si5 -71.26(18) . . . . ?
C46 Si4 C7 Si5 50.0(2) . . . . ?
N1 C2 C8 C19 179.5(2) . . . . ?
C23 C2 C8 C19 58.3(3) . . . . ?
C16 C2 C8 C19 -58.1(3) . . . . ?
N2 C1 C9 C25 178.5(2) . . . . ?
C6 C1 C9 C25 -59.5(3) . . . . ?
C21 C1 C9 C25 58.2(3) . . . . ?
C2 N1 C11 C3 169.6(2) . . . . ?
Si1 N1 C11 C3 -20.1(3) . . . . ?
C7 C3 C11 N1 42.5(3) . . . . ?
C1 N2 C13 C14 -140.9(2) . . . . ?
Si3 N2 C13 C14 32.0(3) . . . . ?
N2 C13 C14 C5 -39.6(3) . . . . ?
Si3 C5 C14 C13 28.1(3) . . . . ?
Si6 C5 C14 C13 -89.9(2) . . . . ?
Si7 C5 C14 C13 144.5(2) . . . . ?
C28 C4 C15 C17 62.0(3) . . . . ?
B1 C4 C15 C17 -57.6(3) . . . . ?
C39 C12 C16 C2 60.2(3) . . . . ?
C34 C12 C16 C2 -60.3(3) . . . . ?
N1 C2 C16 C12 -179.0(2) . . . . ?
C23 C2 C16 C12 -58.2(3) . . . . ?
C8 C2 C16 C12 58.5(3) . . . . ?
C4 C15 C17 C33 53.3(3) . . . . ?
C2 C8 C19 C34 59.8(3) . . . . ?
C2 C8 C19 C26 -60.1(3) . . . . ?
N2 C1 C21 C22 -179.9(2) . . . . ?
C6 C1 C21 C22 60.0(3) . . . . ?
C9 C1 C21 C22 -58.1(3) . . . . ?
C1 C21 C22 C45 -60.9(3) . . . . ?
C1 C21 C22 C38 59.1(3) . . . . ?
N1 C2 C23 C27 180.0(2) . . . . ?
C8 C2 C23 C27 -58.1(3) . . . . ?
C16 C2 C23 C27 58.4(3) . . . . ?
C1 C9 C25 C38 -59.6(3) . . . . ?
C1 C9 C25 C10 60.0(3) . . . . ?
C31 C10 C25 C9 -59.5(3) . . . . ?
C31 C10 C25 C38 60.4(3) . . . . ?
C34 C19 C26 C27 -60.2(3) . . . . ?
C8 C19 C26 C27 59.7(3) . . . . ?
C19 C26 C27 C39 60.3(3) . . . . ?
C19 C26 C27 C23 -59.5(3) . . . . ?
C2 C23 C27 C39 -60.6(3) . . . . ?
C2 C23 C27 C26 59.6(3) . . . . ?
C15 C4 C28 C29 -114.9(3) . . . . ?
B1 C4 C28 C29 1.5(3) . . . . ?
C4 C28 C29 C35 52.1(3) . . . . ?
C25 C10 C31 C45 -61.4(3) . . . . ?
C25 C10 C31 C6 59.2(3) . . . . ?
C1 C6 C31 C10 -60.0(3) . . . . ?
C1 C6 C31 C45 60.1(3) . . . . ?
C15 C17 C33 C20 -53.4(4) . . . . ?
C35 C20 C33 C17 -62.0(3) . . . . ?
B1 C20 C33 C17 57.8(3) . . . . ?
C26 C19 C34 C12 60.0(3) . . . . ?
C8 C19 C34 C12 -59.9(3) . . . . ?
C39 C12 C34 C19 -60.0(3) . . . . ?
C16 C12 C34 C19 60.2(3) . . . . ?
C28 C29 C35 C20 -51.4(3) . . . . ?
C33 C20 C35 C29 113.4(3) . . . . ?
B1 C20 C35 C29 -3.0(4) . . . . ?
C45 C22 C38 C25 60.0(3) . . . . ?
C21 C22 C38 C25 -60.2(3) . . . . ?
C9 C25 C38 C22 60.5(3) . . . . ?
C10 C25 C38 C22 -59.7(3) . . . . ?
C26 C27 C39 C12 -59.7(3) . . . . ?
C23 C27 C39 C12 60.4(3) . . . . ?
C34 C12 C39 C27 59.6(3) . . . . ?
C16 C12 C39 C27 -60.5(3) . . . . ?
C49 C42 C44 C47 -0.7(5) . . . . ?
C52 C42 C44 C47 179.5(3) . . . . ?
C38 C22 C45 C31 -60.4(3) . . . . ?
C21 C22 C45 C31 59.6(3) . . . . ?
C10 C31 C45 C22 61.3(3) . . . . ?
C6 C31 C45 C22 -59.1(3) . . . . ?
C35 C20 B1 C4 55.4(3) . . . . ?
C33 C20 B1 C4 -65.0(3) . . . . ?
C35 C20 B1 Si2 -139.3(2) . . . . ?
C33 C20 B1 Si2 100.2(3) . . . . ?
C15 C4 B1 C20 65.1(3) . . . . ?
C28 C4 B1 C20 -54.8(3) . . . . ?
C15 C4 B1 Si2 -99.6(3) . . . . ?
C28 C4 B1 Si2 140.4(2) . . . . ?
C42 C44 C47 C51 0.3(5) . . . . ?
C44 C42 C49 C53 0.4(5) . . . . ?
C52 C42 C49 C53 -179.7(3) . . . . ?
C44 C47 C51 C53 0.5(6) . . . . ?
C47 C51 C53 C49 -0.7(6) . . . . ?
C42 C49 C53 C51 0.3(6) . . . . ?
C60A C55A C56A C59A -1(3) . . . . ?
C60A C54A C58A C59A -1(5) . . . . ?
C60A C54A C58A C57A 176(3) . . . . ?
C55A C56A C59A C58A -2(3) . . . . ?
C54A C58A C59A C56A 3(4) . . . . ?
C57A C58A C59A C56A -174(2) . . . . ?
C56A C55A C60A C54A 3(3) . . . . ?
C58A C54A C60A C55A -1(4) . . . . ?

_refine_diff_density_max         0.470
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.067



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_tik10a
_database_code_depnum_ccdc_archive 'CCDC 2166503'
loop_
_audit_author_name
_audit_author_address
'Taichi Koike'
;Tohoku University
Japan
;
_audit_update_record             
;
2022-04-14 deposited with the CCDC.	2022-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          434
_chemical_formula_moiety         'C46 H88 B Cl N2 Si7'
_chemical_formula_sum            'C46 H88 B Cl N2 Si7'
_chemical_formula_weight         912.07

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.786(2)
_cell_length_b                   13.133(2)
_cell_length_c                   18.193(3)
_cell_angle_alpha                74.073(4)
_cell_angle_beta                 70.697(4)
_cell_angle_gamma                66.021(4)
_cell_volume                     2599.4(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      25.52

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.268
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5307
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            26647
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.202
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             8953
_reflns_number_gt                7105
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0556P)²+1.9245P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8953
_refine_ls_number_parameters     526
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1280
_refine_ls_wR_factor_gt          0.1171
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.38070(5) 0.62593(5) 0.10145(4) 0.02197(16) Uani 1 1 d . . . . .
Si1 Si 0.31672(6) 0.56416(5) 0.22027(4) 0.01490(16) Uani 1 1 d . . . . .
Si2 Si 0.22319(6) 0.72372(6) 0.28151(4) 0.01824(17) Uani 1 1 d . . . . .
Si4 Si 0.54241(6) 0.35307(6) 0.16972(4) 0.02116(18) Uani 1 1 d . . . . .
Si6 Si 0.02953(7) 1.05774(6) 0.17081(5) 0.02480(19) Uani 1 1 d . . . . .
Si5 Si 0.53480(6) 0.47566(6) 0.29801(4) 0.02181(18) Uani 1 1 d . . . . .
Si3 Si 0.25425(6) 0.88820(6) 0.22574(4) 0.01697(17) Uani 1 1 d . . . . .
Si7 Si 0.27309(6) 0.96365(6) 0.04231(4) 0.02055(17) Uani 1 1 d . . . . .
N1 N 0.22713(18) 0.48756(17) 0.23517(12) 0.0182(5) Uani 1 1 d . . . . .
N2 N 0.2978(2) 0.96427(17) 0.26434(13) 0.0214(5) Uani 1 1 d . . . . .
C1 C 0.4428(2) 0.4390(2) 0.25297(14) 0.0166(5) Uani 1 1 d . . . . .
C2 C 0.1988(2) 1.0026(2) 0.14515(15) 0.0195(6) Uani 1 1 d . . . . .
C3 C 0.1204(2) 0.5161(2) 0.20772(15) 0.0173(5) Uani 1 1 d . . . . .
C4 C 0.2693(2) 0.3756(2) 0.28287(15) 0.0198(6) Uani 1 1 d . . . . .
H1 H 0.301780 0.315977 0.249679 0.024 Uiso 1 1 calc R U . . .
H2 H 0.203024 0.361684 0.326346 0.024 Uiso 1 1 calc R U . . .
C5 C 0.3722(2) 0.9322(2) 0.32118(15) 0.0210(6) Uani 1 1 d . . . . .
C6 C 0.3873(3) 0.8131(2) 0.36677(16) 0.0249(6) Uani 1 1 d . . . . .
H3 H 0.423867 0.758744 0.329238 0.030 Uiso 1 1 calc R U . . .
H4 H 0.308862 0.808335 0.396940 0.030 Uiso 1 1 calc R U . . .
C7 C 0.3651(2) 0.3734(2) 0.31641(15) 0.0204(6) Uani 1 1 d . . . . .
H5 H 0.415169 0.294344 0.330998 0.025 Uiso 1 1 calc R U . . .
H6 H 0.328200 0.409127 0.364502 0.025 Uiso 1 1 calc R U . . .
C8 C 0.2438(3) 1.0960(2) 0.14802(17) 0.0269(6) Uani 1 1 d . . . . .
H7 H 0.320686 1.088559 0.108860 0.032 Uiso 1 1 calc R U . . .
H8 H 0.186765 1.171542 0.133674 0.032 Uiso 1 1 calc R U . . .
C9 C 0.5800(2) 0.5961(2) 0.23249(17) 0.0259(6) Uani 1 1 d . . . . .
H9 H 0.509507 0.660799 0.223556 0.039 Uiso 1 1 calc R U . . .
H10 H 0.630979 0.573121 0.181832 0.039 Uiso 1 1 calc R U . . .
H11 H 0.623332 0.617302 0.257800 0.039 Uiso 1 1 calc R U . . .
C10 C 0.4331(2) 0.8825(2) 0.03835(17) 0.0266(6) Uani 1 1 d . . . . .
H12 H 0.441295 0.810435 0.074341 0.040 Uiso 1 1 calc R U . . .
H13 H 0.465949 0.926409 0.054215 0.040 Uiso 1 1 calc R U . . .
H14 H 0.475878 0.868190 -0.015593 0.040 Uiso 1 1 calc R U . . .
C11 C 0.6610(2) 0.4088(2) 0.10247(17) 0.0266(6) Uani 1 1 d . . . . .
H15 H 0.705516 0.364131 0.059694 0.040 Uiso 1 1 calc R U . . .
H16 H 0.714689 0.403539 0.132440 0.040 Uiso 1 1 calc R U . . .
H17 H 0.624904 0.487948 0.080140 0.040 Uiso 1 1 calc R U . . .
C12 C 0.0603(2) 0.8423(2) 0.42891(16) 0.0250(6) Uani 1 1 d . . . . .
H18 H 0.091610 0.903251 0.395706 0.030 Uiso 1 1 calc R U . . .
C13 C -0.0172(3) 0.6634(2) 0.12667(18) 0.0313(7) Uani 1 1 d . . . . .
H19 H -0.031850 0.739339 0.092574 0.038 Uiso 1 1 calc R U . . .
C14 C 0.0950(3) 0.6314(2) 0.15473(19) 0.0319(7) Uani 1 1 d . . . . .
H20 H 0.163171 0.629577 0.108331 0.038 Uiso 1 1 calc R U . . .
H21 H 0.084698 0.689346 0.184200 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4656(3) 0.7817(2) 0.42393(18) 0.0334(7) Uani 1 1 d . . . . .
H22 H 0.474675 0.703293 0.453077 0.040 Uiso 1 1 calc R U . . .
C16 C -0.0246(3) 1.1775(2) 0.09335(19) 0.0332(7) Uani 1 1 d . . . . .
H23 H -0.006852 1.148796 0.044628 0.050 Uiso 1 1 calc R U . . .
H24 H 0.014714 1.232116 0.083216 0.050 Uiso 1 1 calc R U . . .
H25 H -0.110254 1.214601 0.111531 0.050 Uiso 1 1 calc R U . . .
C17 C 0.2024(3) 0.8847(2) 0.01528(18) 0.0289(7) Uani 1 1 d . . . . .
H26 H 0.253852 0.852140 -0.032211 0.043 Uiso 1 1 calc R U . . .
H27 H 0.126106 0.936376 0.004980 0.043 Uiso 1 1 calc R U . . .
H28 H 0.190076 0.824052 0.058839 0.043 Uiso 1 1 calc R U . . .
C18 C 0.3935(3) 0.9834(2) 0.43782(17) 0.0327(7) Uani 1 1 d . . . . .
H29 H 0.355797 1.037767 0.476158 0.039 Uiso 1 1 calc R U . . .
C19 C 0.2582(3) 1.0860(2) 0.22969(17) 0.0308(7) Uani 1 1 d . . . . .
H30 H 0.317429 1.118996 0.225822 0.037 Uiso 1 1 calc R U . . .
H31 H 0.182086 1.127406 0.263570 0.037 Uiso 1 1 calc R U . . .
C20 C 0.4658(3) 0.3378(2) 0.10351(17) 0.0285(6) Uani 1 1 d . . . . .
H32 H 0.422390 0.412756 0.078561 0.043 Uiso 1 1 calc R U . . .
H33 H 0.410400 0.298507 0.134738 0.043 Uiso 1 1 calc R U . . .
H34 H 0.524548 0.294112 0.062653 0.043 Uiso 1 1 calc R U . . .
C21 C 0.3147(3) 1.0145(2) 0.38109(17) 0.0309(7) Uani 1 1 d . . . . .
H35 H 0.235919 1.010723 0.411439 0.037 Uiso 1 1 calc R U . . .
H36 H 0.304026 1.092691 0.352837 0.037 Uiso 1 1 calc R U . . .
C22 C 0.6160(3) 0.2031(2) 0.21462(18) 0.0311(7) Uani 1 1 d . . . . .
H37 H 0.680210 0.163226 0.173833 0.047 Uiso 1 1 calc R U . . .
H38 H 0.557883 0.164961 0.236845 0.047 Uiso 1 1 calc R U . . .
H39 H 0.648223 0.203269 0.256551 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4518(3) 0.5102(2) 0.39904(16) 0.0293(7) Uani 1 1 d . . . . .
H40 H 0.500107 0.530367 0.420763 0.044 Uiso 1 1 calc R U . . .
H41 H 0.433691 0.444335 0.433231 0.044 Uiso 1 1 calc R U . . .
H42 H 0.378011 0.573922 0.396138 0.044 Uiso 1 1 calc R U . . .
C24 C 0.6726(3) 0.3548(2) 0.31450(19) 0.0337(7) Uani 1 1 d . . . . .
H43 H 0.713618 0.377648 0.340599 0.050 Uiso 1 1 calc R U . . .
H44 H 0.724656 0.333738 0.263604 0.050 Uiso 1 1 calc R U . . .
H45 H 0.651492 0.290055 0.347901 0.050 Uiso 1 1 calc R U . . .
C25 C 0.2661(3) 1.0939(2) -0.03385(17) 0.0321(7) Uani 1 1 d . . . . .
H46 H 0.309443 1.072315 -0.086008 0.048 Uiso 1 1 calc R U . . .
H47 H 0.301767 1.138536 -0.021437 0.048 Uiso 1 1 calc R U . . .
H48 H 0.183398 1.139036 -0.033935 0.048 Uiso 1 1 calc R U . . .
C26 C 0.1366(3) 0.4293(3) 0.1594(2) 0.0350(7) Uani 1 1 d . . . . .
H49 H 0.152103 0.353505 0.192331 0.042 Uiso 1 1 calc R U . . .
H50 H 0.205542 0.426282 0.113429 0.042 Uiso 1 1 calc R U . . .
C27 C 0.4955(3) 0.9363(3) 0.27527(17) 0.0332(7) Uani 1 1 d . . . . .
H51 H 0.488119 1.012923 0.244734 0.040 Uiso 1 1 calc R U . . .
H52 H 0.533125 0.882070 0.237606 0.040 Uiso 1 1 calc R U . . .
C28 C -0.0371(2) 0.9501(2) 0.18114(19) 0.0315(7) Uani 1 1 d . . . . .
H53 H -0.123447 0.983682 0.197500 0.047 Uiso 1 1 calc R U . . .
H54 H -0.009071 0.885549 0.220978 0.047 Uiso 1 1 calc R U . . .
H55 H -0.013854 0.924663 0.130374 0.047 Uiso 1 1 calc R U . . .
C29 C 0.0130(2) 0.5209(3) 0.27706(17) 0.0357(7) Uani 1 1 d . . . . .
H56 H 0.000876 0.577771 0.308111 0.043 Uiso 1 1 calc R U . . .
H57 H 0.027128 0.446568 0.311888 0.043 Uiso 1 1 calc R U . . .
C30 C 0.0805(3) 0.8176(3) 0.51229(17) 0.0364(7) Uani 1 1 d . . . . .
H58 H 0.160296 0.817657 0.506303 0.044 Uiso 1 1 calc R U . . .
H59 H 0.022682 0.880562 0.540528 0.044 Uiso 1 1 calc R U . . .
C31 C 0.5137(3) 0.9907(3) 0.39088(18) 0.0383(8) Uani 1 1 d . . . . .
H60 H 0.563952 0.973141 0.427224 0.046 Uiso 1 1 calc R U . . .
H61 H 0.504204 1.068294 0.361753 0.046 Uiso 1 1 calc R U . . .
C32 C 0.0011(3) 0.5769(3) 0.07906(19) 0.0405(8) Uani 1 1 d . . . . .
H62 H 0.068750 0.575775 0.032396 0.049 Uiso 1 1 calc R U . . .
H63 H -0.070305 0.596866 0.060344 0.049 Uiso 1 1 calc R U . . .
C33 C 0.0796(3) 0.6343(3) 0.44276(19) 0.0418(8) Uani 1 1 d . . . . .
H64 H 0.119977 0.565262 0.417045 0.050 Uiso 1 1 calc R U . . .
C34 C -0.0983(3) 0.5518(3) 0.24883(19) 0.0411(8) Uani 1 1 d . . . . .
H65 H -0.167183 0.553199 0.295569 0.049 Uiso 1 1 calc R U . . .
C35 C -0.1228(3) 0.6678(3) 0.19712(19) 0.0358(7) Uani 1 1 d . . . . .
H66 H -0.194828 0.688187 0.179028 0.043 Uiso 1 1 calc R U . . .
H67 H -0.135590 0.725568 0.227595 0.043 Uiso 1 1 calc R U . . .
C36 C 0.5868(3) 0.7881(3) 0.3777(2) 0.0437(9) Uani 1 1 d . . . . .
H68 H 0.637081 0.768403 0.414344 0.052 Uiso 1 1 calc R U . . .
H69 H 0.625606 0.733292 0.340337 0.052 Uiso 1 1 calc R U . . .
C37 C 0.4077(3) 0.8646(3) 0.48280(17) 0.0353(7) Uani 1 1 d . . . . .
H70 H 0.329439 0.860055 0.513810 0.042 Uiso 1 1 calc R U . . .
H71 H 0.457499 0.845024 0.519808 0.042 Uiso 1 1 calc R U . . .
C38 C 0.5730(3) 0.9067(3) 0.33253(19) 0.0394(8) Uani 1 1 d . . . . .
H72 H 0.652537 0.910878 0.302131 0.047 Uiso 1 1 calc R U . . .
C39 C -0.0710(3) 0.8788(3) 0.42986(19) 0.0370(7) Uani 1 1 d . . . . .
H73 H -0.116099 0.947272 0.454980 0.044 Uiso 1 1 calc R U . . .
H74 H -0.078082 0.899346 0.374692 0.044 Uiso 1 1 calc R U . . .
C40 C 0.0251(3) 0.4616(3) 0.1307(2) 0.0447(9) Uani 1 1 d . . . . .
H75 H 0.037024 0.404143 0.099475 0.054 Uiso 1 1 calc R U . . .
C41 C -0.0293(3) 1.1139(3) 0.26612(19) 0.0424(8) Uani 1 1 d . . . . .
H76 H -0.114526 1.128826 0.284558 0.064 Uiso 1 1 calc R U . . .
H77 H -0.014247 1.184173 0.257999 0.064 Uiso 1 1 calc R U . . .
H78 H 0.010246 1.058136 0.305705 0.064 Uiso 1 1 calc R U . . .
C42 C -0.0797(3) 0.4643(3) 0.2010(2) 0.0518(10) Uani 1 1 d . . . . .
H79 H -0.065456 0.388939 0.234492 0.062 Uiso 1 1 calc R U . . .
H80 H -0.151447 0.483854 0.182793 0.062 Uiso 1 1 calc R U . . .
B1 B 0.1260(3) 0.7324(3) 0.38805(18) 0.0235(7) Uani 1 1 d . . . . .
C43 C 0.1135(4) 0.6087(3) 0.5217(2) 0.0605(11) Uani 1 1 d . . . . .
H81 H 0.081397 0.550766 0.557832 0.073 Uiso 1 1 calc R U . . .
H82 H 0.200705 0.575627 0.511498 0.073 Uiso 1 1 calc R U . . .
C44 C -0.1269(3) 0.7895(3) 0.4730(2) 0.0538(10) Uani 1 1 d . . . . .
H83 H -0.141921 0.785680 0.530535 0.065 Uiso 1 1 calc R U . . .
H84 H -0.204271 0.813437 0.460886 0.065 Uiso 1 1 calc R U . . .
C45 C -0.0534(3) 0.6727(3) 0.4526(3) 0.0604(12) Uani 1 1 d . . . . .
H85 H -0.066504 0.669113 0.402818 0.073 Uiso 1 1 calc R U . . .
H86 H -0.083669 0.617766 0.494426 0.073 Uiso 1 1 calc R U . . .
C46 C 0.0707(4) 0.7092(3) 0.5633(2) 0.0653(12) Uani 1 1 d . . . . .
H87 H -0.013269 0.722999 0.591877 0.078 Uiso 1 1 calc R U . . .
H88 H 0.115889 0.688520 0.603343 0.078 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
Cl1 Si1 2.0996(10) . ?
Si1 N1 1.726(2) . ?
Si1 C1 1.897(2) . ?
Si1 Si2 2.3294(10) . ?
Si2 B1 1.931(3) . ?
Si2 Si3 2.2541(10) . ?
Si4 C11 1.876(3) . ?
Si4 C20 1.877(3) . ?
Si4 C22 1.884(3) . ?
Si4 C1 1.919(3) . ?
Si6 C16 1.867(3) . ?
Si6 C28 1.867(3) . ?
Si6 C41 1.872(3) . ?
Si6 C2 1.916(3) . ?
Si5 C23 1.867(3) . ?
Si5 C9 1.873(3) . ?
Si5 C24 1.879(3) . ?
Si5 C1 1.898(2) . ?
Si3 N2 1.702(2) . ?
Si3 C2 1.877(2) . ?
Si7 C17 1.863(3) . ?
Si7 C10 1.871(3) . ?
Si7 C25 1.874(3) . ?
Si7 C2 1.902(3) . ?
N1 C4 1.473(3) . ?
N1 C3 1.478(3) . ?
N2 C19 1.487(3) . ?
N2 C5 1.496(3) . ?
C1 C7 1.566(3) . ?
C2 C8 1.571(3) . ?
C3 C29 1.519(4) . ?
C3 C14 1.528(4) . ?
C3 C26 1.533(3) . ?
C4 C7 1.527(3) . ?
C4 H1 0.9900 . ?
C4 H2 0.9900 . ?
C5 C6 1.523(3) . ?
C5 C27 1.535(4) . ?
C5 C21 1.538(4) . ?
C6 C15 1.540(3) . ?
C6 H3 0.9900 . ?
C6 H4 0.9900 . ?
C7 H5 0.9900 . ?
C7 H6 0.9900 . ?
C8 C19 1.521(4) . ?
C8 H7 0.9900 . ?
C8 H8 0.9900 . ?
C9 H9 0.9800 . ?
C9 H10 0.9800 . ?
C9 H11 0.9800 . ?
C10 H12 0.9800 . ?
C10 H13 0.9800 . ?
C10 H14 0.9800 . ?
C11 H15 0.9800 . ?
C11 H16 0.9800 . ?
C11 H17 0.9800 . ?
C12 C39 1.543(4) . ?
C12 C30 1.547(4) . ?
C12 B1 1.591(4) . ?
C12 H18 1.0000 . ?
C13 C32 1.511(4) . ?
C13 C35 1.517(4) . ?
C13 C14 1.541(4) . ?
C13 H19 1.0000 . ?
C14 H20 0.9900 . ?
C14 H21 0.9900 . ?
C15 C36 1.523(5) . ?
C15 C37 1.529(4) . ?
C15 H22 1.0000 . ?
C16 H23 0.9800 . ?
C16 H24 0.9800 . ?
C16 H25 0.9800 . ?
C17 H26 0.9800 . ?
C17 H27 0.9800 . ?
C17 H28 0.9800 . ?
C18 C37 1.518(4) . ?
C18 C31 1.519(5) . ?
C18 C21 1.539(4) . ?
C18 H29 1.0000 . ?
C19 H30 0.9900 . ?
C19 H31 0.9900 . ?
C20 H32 0.9800 . ?
C20 H33 0.9800 . ?
C20 H34 0.9800 . ?
C21 H35 0.9900 . ?
C21 H36 0.9900 . ?
C22 H37 0.9800 . ?
C22 H38 0.9800 . ?
C22 H39 0.9800 . ?
C23 H40 0.9800 . ?
C23 H41 0.9800 . ?
C23 H42 0.9800 . ?
C24 H43 0.9800 . ?
C24 H44 0.9800 . ?
C24 H45 0.9800 . ?
C25 H46 0.9800 . ?
C25 H47 0.9800 . ?
C25 H48 0.9800 . ?
C26 C40 1.538(4) . ?
C26 H49 0.9900 . ?
C26 H50 0.9900 . ?
C27 C38 1.538(4) . ?
C27 H51 0.9900 . ?
C27 H52 0.9900 . ?
C28 H53 0.9800 . ?
C28 H54 0.9800 . ?
C28 H55 0.9800 . ?
C29 C34 1.534(4) . ?
C29 H56 0.9900 . ?
C29 H57 0.9900 . ?
C30 C46 1.499(5) . ?
C30 H58 0.9900 . ?
C30 H59 0.9900 . ?
C31 C38 1.533(4) . ?
C31 H60 0.9900 . ?
C31 H61 0.9900 . ?
C32 C40 1.517(5) . ?
C32 H62 0.9900 . ?
C32 H63 0.9900 . ?
C33 C45 1.527(5) . ?
C33 C43 1.547(5) . ?
C33 B1 1.591(4) . ?
C33 H64 1.0000 . ?
C34 C35 1.524(4) . ?
C34 C42 1.525(5) . ?
C34 H65 1.0000 . ?
C35 H66 0.9900 . ?
C35 H67 0.9900 . ?
C36 C38 1.517(5) . ?
C36 H68 0.9900 . ?
C36 H69 0.9900 . ?
C37 H70 0.9900 . ?
C37 H71 0.9900 . ?
C38 H72 1.0000 . ?
C39 C44 1.519(5) . ?
C39 H73 0.9900 . ?
C39 H74 0.9900 . ?
C40 C42 1.513(5) . ?
C40 H75 1.0000 . ?
C41 H76 0.9800 . ?
C41 H77 0.9800 . ?
C41 H78 0.9800 . ?
C42 H79 0.9900 . ?
C42 H80 0.9900 . ?
C43 C46 1.517(5) . ?
C43 H81 0.9900 . ?
C43 H82 0.9900 . ?
C44 C45 1.512(5) . ?
C44 H83 0.9900 . ?
C44 H84 0.9900 . ?
C45 H85 0.9900 . ?
C45 H86 0.9900 . ?
C46 H87 0.9900 . ?
C46 H88 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 C1 95.14(10) . . ?
N1 Si1 Cl1 114.49(8) . . ?
C1 Si1 Cl1 107.52(9) . . ?
N1 Si1 Si2 113.50(8) . . ?
C1 Si1 Si2 121.97(8) . . ?
Cl1 Si1 Si2 104.49(4) . . ?
B1 Si2 Si3 110.12(9) . . ?
B1 Si2 Si1 126.85(10) . . ?
Si3 Si2 Si1 122.66(4) . . ?
C11 Si4 C20 105.78(13) . . ?
C11 Si4 C22 108.02(13) . . ?
C20 Si4 C22 103.69(13) . . ?
C11 Si4 C1 113.61(11) . . ?
C20 Si4 C1 116.15(12) . . ?
C22 Si4 C1 108.89(12) . . ?
C16 Si6 C28 107.76(13) . . ?
C16 Si6 C41 107.22(14) . . ?
C28 Si6 C41 107.81(15) . . ?
C16 Si6 C2 109.88(13) . . ?
C28 Si6 C2 114.64(12) . . ?
C41 Si6 C2 109.26(13) . . ?
C23 Si5 C9 110.84(13) . . ?
C23 Si5 C24 103.63(14) . . ?
C9 Si5 C24 107.80(13) . . ?
C23 Si5 C1 110.77(12) . . ?
C9 Si5 C1 110.17(11) . . ?
C24 Si5 C1 113.44(12) . . ?
N2 Si3 C2 97.52(10) . . ?
N2 Si3 Si2 127.96(8) . . ?
C2 Si3 Si2 131.98(8) . . ?
C17 Si7 C10 112.37(13) . . ?
C17 Si7 C25 106.82(13) . . ?
C10 Si7 C25 106.72(13) . . ?
C17 Si7 C2 113.02(12) . . ?
C10 Si7 C2 107.26(12) . . ?
C25 Si7 C2 110.49(13) . . ?
C4 N1 C3 117.68(18) . . ?
C4 N1 Si1 111.50(15) . . ?
C3 N1 Si1 130.81(16) . . ?
C19 N2 C5 115.17(18) . . ?
C19 N2 Si3 111.60(15) . . ?
C5 N2 Si3 133.12(17) . . ?
C7 C1 Si1 96.92(15) . . ?
C7 C1 Si5 111.83(16) . . ?
Si1 C1 Si5 114.61(12) . . ?
C7 C1 Si4 110.41(16) . . ?
Si1 C1 Si4 111.92(12) . . ?
Si5 C1 Si4 110.47(12) . . ?
C8 C2 Si3 101.61(16) . . ?
C8 C2 Si7 105.55(18) . . ?
Si3 C2 Si7 113.81(13) . . ?
C8 C2 Si6 109.88(18) . . ?
Si3 C2 Si6 110.31(13) . . ?
Si7 C2 Si6 114.69(12) . . ?
N1 C3 C29 110.9(2) . . ?
N1 C3 C14 110.32(18) . . ?
C29 C3 C14 108.0(2) . . ?
N1 C3 C26 111.2(2) . . ?
C29 C3 C26 108.8(2) . . ?
C14 C3 C26 107.5(2) . . ?
N1 C4 C7 108.15(19) . . ?
N1 C4 H1 110.1 . . ?
C7 C4 H1 110.1 . . ?
N1 C4 H2 110.1 . . ?
C7 C4 H2 110.1 . . ?
H1 C4 H2 108.4 . . ?
N2 C5 C6 111.87(19) . . ?
N2 C5 C27 109.1(2) . . ?
C6 C5 C27 108.0(2) . . ?
N2 C5 C21 110.0(2) . . ?
C6 C5 C21 108.1(2) . . ?
C27 C5 C21 109.7(2) . . ?
C5 C6 C15 110.8(2) . . ?
C5 C6 H3 109.5 . . ?
C15 C6 H3 109.5 . . ?
C5 C6 H4 109.5 . . ?
C15 C6 H4 109.5 . . ?
H3 C6 H4 108.1 . . ?
C4 C7 C1 109.3(2) . . ?
C4 C7 H5 109.8 . . ?
C1 C7 H5 109.8 . . ?
C4 C7 H6 109.8 . . ?
C1 C7 H6 109.8 . . ?
H5 C7 H6 108.3 . . ?
C19 C8 C2 111.3(2) . . ?
C19 C8 H7 109.4 . . ?
C2 C8 H7 109.4 . . ?
C19 C8 H8 109.4 . . ?
C2 C8 H8 109.4 . . ?
H7 C8 H8 108.0 . . ?
Si5 C9 H9 109.5 . . ?
Si5 C9 H10 109.5 . . ?
H9 C9 H10 109.5 . . ?
Si5 C9 H11 109.5 . . ?
H9 C9 H11 109.5 . . ?
H10 C9 H11 109.5 . . ?
Si7 C10 H12 109.5 . . ?
Si7 C10 H13 109.5 . . ?
H12 C10 H13 109.5 . . ?
Si7 C10 H14 109.5 . . ?
H12 C10 H14 109.5 . . ?
H13 C10 H14 109.5 . . ?
Si4 C11 H15 109.5 . . ?
Si4 C11 H16 109.5 . . ?
H15 C11 H16 109.5 . . ?
Si4 C11 H17 109.5 . . ?
H15 C11 H17 109.5 . . ?
H16 C11 H17 109.5 . . ?
C39 C12 C30 113.0(2) . . ?
C39 C12 B1 105.4(2) . . ?
C30 C12 B1 111.0(2) . . ?
C39 C12 H18 109.1 . . ?
C30 C12 H18 109.1 . . ?
B1 C12 H18 109.1 . . ?
C32 C13 C35 110.2(2) . . ?
C32 C13 C14 109.1(3) . . ?
C35 C13 C14 110.1(2) . . ?
C32 C13 H19 109.2 . . ?
C35 C13 H19 109.2 . . ?
C14 C13 H19 109.2 . . ?
C3 C14 C13 111.0(2) . . ?
C3 C14 H20 109.4 . . ?
C13 C14 H20 109.4 . . ?
C3 C14 H21 109.4 . . ?
C13 C14 H21 109.4 . . ?
H20 C14 H21 108.0 . . ?
C36 C15 C37 109.3(2) . . ?
C36 C15 C6 109.6(2) . . ?
C37 C15 C6 109.3(2) . . ?
C36 C15 H22 109.5 . . ?
C37 C15 H22 109.5 . . ?
C6 C15 H22 109.5 . . ?
Si6 C16 H23 109.5 . . ?
Si6 C16 H24 109.5 . . ?
H23 C16 H24 109.5 . . ?
Si6 C16 H25 109.5 . . ?
H23 C16 H25 109.5 . . ?
H24 C16 H25 109.5 . . ?
Si7 C17 H26 109.5 . . ?
Si7 C17 H27 109.5 . . ?
H26 C17 H27 109.5 . . ?
Si7 C17 H28 109.5 . . ?
H26 C17 H28 109.5 . . ?
H27 C17 H28 109.5 . . ?
C37 C18 C31 109.9(3) . . ?
C37 C18 C21 109.9(2) . . ?
C31 C18 C21 109.3(2) . . ?
C37 C18 H29 109.2 . . ?
C31 C18 H29 109.2 . . ?
C21 C18 H29 109.2 . . ?
N2 C19 C8 108.2(2) . . ?
N2 C19 H30 110.1 . . ?
C8 C19 H30 110.1 . . ?
N2 C19 H31 110.1 . . ?
C8 C19 H31 110.1 . . ?
H30 C19 H31 108.4 . . ?
Si4 C20 H32 109.5 . . ?
Si4 C20 H33 109.5 . . ?
H32 C20 H33 109.5 . . ?
Si4 C20 H34 109.5 . . ?
H32 C20 H34 109.5 . . ?
H33 C20 H34 109.5 . . ?
C5 C21 C18 109.8(2) . . ?
C5 C21 H35 109.7 . . ?
C18 C21 H35 109.7 . . ?
C5 C21 H36 109.7 . . ?
C18 C21 H36 109.7 . . ?
H35 C21 H36 108.2 . . ?
Si4 C22 H37 109.5 . . ?
Si4 C22 H38 109.5 . . ?
H37 C22 H38 109.5 . . ?
Si4 C22 H39 109.5 . . ?
H37 C22 H39 109.5 . . ?
H38 C22 H39 109.5 . . ?
Si5 C23 H40 109.5 . . ?
Si5 C23 H41 109.5 . . ?
H40 C23 H41 109.5 . . ?
Si5 C23 H42 109.5 . . ?
H40 C23 H42 109.5 . . ?
H41 C23 H42 109.5 . . ?
Si5 C24 H43 109.5 . . ?
Si5 C24 H44 109.5 . . ?
H43 C24 H44 109.5 . . ?
Si5 C24 H45 109.5 . . ?
H43 C24 H45 109.5 . . ?
H44 C24 H45 109.5 . . ?
Si7 C25 H46 109.5 . . ?
Si7 C25 H47 109.5 . . ?
H46 C25 H47 109.5 . . ?
Si7 C25 H48 109.5 . . ?
H46 C25 H48 109.5 . . ?
H47 C25 H48 109.5 . . ?
C3 C26 C40 110.2(2) . . ?
C3 C26 H49 109.6 . . ?
C40 C26 H49 109.6 . . ?
C3 C26 H50 109.6 . . ?
C40 C26 H50 109.6 . . ?
H49 C26 H50 108.1 . . ?
C5 C27 C38 110.2(2) . . ?
C5 C27 H51 109.6 . . ?
C38 C27 H51 109.6 . . ?
C5 C27 H52 109.6 . . ?
C38 C27 H52 109.6 . . ?
H51 C27 H52 108.1 . . ?
Si6 C28 H53 109.5 . . ?
Si6 C28 H54 109.5 . . ?
H53 C28 H54 109.5 . . ?
Si6 C28 H55 109.5 . . ?
H53 C28 H55 109.5 . . ?
H54 C28 H55 109.5 . . ?
C3 C29 C34 111.1(2) . . ?
C3 C29 H56 109.4 . . ?
C34 C29 H56 109.4 . . ?
C3 C29 H57 109.4 . . ?
C34 C29 H57 109.4 . . ?
H56 C29 H57 108.0 . . ?
C46 C30 C12 116.8(3) . . ?
C46 C30 H58 108.1 . . ?
C12 C30 H58 108.1 . . ?
C46 C30 H59 108.1 . . ?
C12 C30 H59 108.1 . . ?
H58 C30 H59 107.3 . . ?
C18 C31 C38 109.7(2) . . ?
C18 C31 H60 109.7 . . ?
C38 C31 H60 109.7 . . ?
C18 C31 H61 109.7 . . ?
C38 C31 H61 109.7 . . ?
H60 C31 H61 108.2 . . ?
C13 C32 C40 108.9(2) . . ?
C13 C32 H62 109.9 . . ?
C40 C32 H62 109.9 . . ?
C13 C32 H63 109.9 . . ?
C40 C32 H63 109.9 . . ?
H62 C32 H63 108.3 . . ?
C45 C33 C43 113.2(3) . . ?
C45 C33 B1 108.9(3) . . ?
C43 C33 B1 107.0(3) . . ?
C45 C33 H64 109.2 . . ?
C43 C33 H64 109.2 . . ?
B1 C33 H64 109.2 . . ?
C35 C34 C42 109.2(3) . . ?
C35 C34 C29 109.8(3) . . ?
C42 C34 C29 109.5(3) . . ?
C35 C34 H65 109.5 . . ?
C42 C34 H65 109.5 . . ?
C29 C34 H65 109.5 . . ?
C13 C35 C34 108.4(2) . . ?
C13 C35 H66 110.0 . . ?
C34 C35 H66 110.0 . . ?
C13 C35 H67 110.0 . . ?
C34 C35 H67 110.0 . . ?
H66 C35 H67 108.4 . . ?
C38 C36 C15 109.5(3) . . ?
C38 C36 H68 109.8 . . ?
C15 C36 H68 109.8 . . ?
C38 C36 H69 109.8 . . ?
C15 C36 H69 109.8 . . ?
H68 C36 H69 108.2 . . ?
C18 C37 C15 109.0(2) . . ?
C18 C37 H70 109.9 . . ?
C15 C37 H70 109.9 . . ?
C18 C37 H71 109.9 . . ?
C15 C37 H71 109.9 . . ?
H70 C37 H71 108.3 . . ?
C36 C38 C31 109.3(3) . . ?
C36 C38 C27 109.5(2) . . ?
C31 C38 C27 109.2(3) . . ?
C36 C38 H72 109.6 . . ?
C31 C38 H72 109.6 . . ?
C27 C38 H72 109.6 . . ?
C44 C39 C12 114.5(3) . . ?
C44 C39 H73 108.6 . . ?
C12 C39 H73 108.6 . . ?
C44 C39 H74 108.6 . . ?
C12 C39 H74 108.6 . . ?
H73 C39 H74 107.6 . . ?
C42 C40 C32 109.2(3) . . ?
C42 C40 C26 109.5(3) . . ?
C32 C40 C26 110.3(3) . . ?
C42 C40 H75 109.2 . . ?
C32 C40 H75 109.2 . . ?
C26 C40 H75 109.2 . . ?
Si6 C41 H76 109.5 . . ?
Si6 C41 H77 109.5 . . ?
H76 C41 H77 109.5 . . ?
Si6 C41 H78 109.5 . . ?
H76 C41 H78 109.5 . . ?
H77 C41 H78 109.5 . . ?
C40 C42 C34 109.5(2) . . ?
C40 C42 H79 109.8 . . ?
C34 C42 H79 109.8 . . ?
C40 C42 H80 109.8 . . ?
C34 C42 H80 109.8 . . ?
H79 C42 H80 108.2 . . ?
C33 B1 C12 108.9(2) . . ?
C33 B1 Si2 123.6(2) . . ?
C12 B1 Si2 126.5(2) . . ?
C46 C43 C33 115.6(3) . . ?
C46 C43 H81 108.4 . . ?
C33 C43 H81 108.4 . . ?
C46 C43 H82 108.4 . . ?
C33 C43 H82 108.4 . . ?
H81 C43 H82 107.5 . . ?
C45 C44 C39 114.6(3) . . ?
C45 C44 H83 108.6 . . ?
C39 C44 H83 108.6 . . ?
C45 C44 H84 108.6 . . ?
C39 C44 H84 108.6 . . ?
H83 C44 H84 107.6 . . ?
C44 C45 C33 117.0(3) . . ?
C44 C45 H85 108.1 . . ?
C33 C45 H85 108.1 . . ?
C44 C45 H86 108.1 . . ?
C33 C45 H86 108.1 . . ?
H85 C45 H86 107.3 . . ?
C30 C46 C43 116.6(3) . . ?
C30 C46 H87 108.2 . . ?
C43 C46 H87 108.2 . . ?
C30 C46 H88 108.2 . . ?
C43 C46 H88 108.2 . . ?
H87 C46 H88 107.3 . . ?

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
C1 Si1 N1 C4 14.50(18) . . . . ?
Cl1 Si1 N1 C4 126.41(15) . . . . ?
Si2 Si1 N1 C4 -113.73(16) . . . . ?
C1 Si1 N1 C3 -164.8(2) . . . . ?
Cl1 Si1 N1 C3 -52.9(2) . . . . ?
Si2 Si1 N1 C3 67.0(2) . . . . ?
C2 Si3 N2 C19 9.1(2) . . . . ?
Si2 Si3 N2 C19 -154.42(17) . . . . ?
C2 Si3 N2 C5 -166.7(2) . . . . ?
Si2 Si3 N2 C5 29.8(3) . . . . ?
N1 Si1 C1 C7 -32.87(16) . . . . ?
Cl1 Si1 C1 C7 -150.58(12) . . . . ?
Si2 Si1 C1 C7 89.00(14) . . . . ?
N1 Si1 C1 Si5 -150.75(14) . . . . ?
Cl1 Si1 C1 Si5 91.54(13) . . . . ?
Si2 Si1 C1 Si5 -28.88(17) . . . . ?
N1 Si1 C1 Si4 82.44(13) . . . . ?
Cl1 Si1 C1 Si4 -35.26(13) . . . . ?
Si2 Si1 C1 Si4 -155.69(7) . . . . ?
C23 Si5 C1 C7 -35.7(2) . . . . ?
C9 Si5 C1 C7 -158.73(17) . . . . ?
C24 Si5 C1 C7 80.3(2) . . . . ?
C23 Si5 C1 Si1 73.32(16) . . . . ?
C9 Si5 C1 Si1 -49.68(17) . . . . ?
C24 Si5 C1 Si1 -170.63(14) . . . . ?
C23 Si5 C1 Si4 -159.13(12) . . . . ?
C9 Si5 C1 Si4 77.86(15) . . . . ?
C24 Si5 C1 Si4 -43.08(18) . . . . ?
N2 Si3 C2 C8 9.84(19) . . . . ?
Si2 Si3 C2 C8 172.30(13) . . . . ?
N2 Si3 C2 Si7 122.78(14) . . . . ?
Si2 Si3 C2 Si7 -74.76(16) . . . . ?
N2 Si3 C2 Si6 -106.66(13) . . . . ?
Si2 Si3 C2 Si6 55.79(17) . . . . ?
C4 N1 C3 C29 64.3(3) . . . . ?
Si1 N1 C3 C29 -116.5(2) . . . . ?
C4 N1 C3 C14 -176.1(2) . . . . ?
Si1 N1 C3 C14 3.2(3) . . . . ?
C4 N1 C3 C26 -56.9(3) . . . . ?
Si1 N1 C3 C26 122.3(2) . . . . ?
C3 N1 C4 C7 -170.0(2) . . . . ?
Si1 N1 C4 C7 10.6(3) . . . . ?
C19 N2 C5 C6 168.0(2) . . . . ?
Si3 N2 C5 C6 -16.4(4) . . . . ?
C19 N2 C5 C27 -72.7(3) . . . . ?
Si3 N2 C5 C27 103.0(3) . . . . ?
C19 N2 C5 C21 47.7(3) . . . . ?
Si3 N2 C5 C21 -136.6(2) . . . . ?
N2 C5 C6 C15 179.2(2) . . . . ?
C27 C5 C6 C15 59.1(3) . . . . ?
C21 C5 C6 C15 -59.5(3) . . . . ?
N1 C4 C7 C1 -38.2(3) . . . . ?
Si1 C1 C7 C4 44.0(2) . . . . ?
Si5 C1 C7 C4 164.08(17) . . . . ?
Si4 C1 C7 C4 -72.5(2) . . . . ?
Si3 C2 C8 C19 -26.2(3) . . . . ?
Si7 C2 C8 C19 -145.2(2) . . . . ?
Si6 C2 C8 C19 90.6(2) . . . . ?
N1 C3 C14 C13 -179.0(2) . . . . ?
C29 C3 C14 C13 -57.7(3) . . . . ?
C26 C3 C14 C13 59.5(3) . . . . ?
C32 C13 C14 C3 -61.3(3) . . . . ?
C35 C13 C14 C3 59.7(3) . . . . ?
C5 C6 C15 C36 -59.6(3) . . . . ?
C5 C6 C15 C37 60.2(3) . . . . ?
C5 N2 C19 C8 150.6(2) . . . . ?
Si3 N2 C19 C8 -26.0(3) . . . . ?
C2 C8 C19 N2 34.4(3) . . . . ?
N2 C5 C21 C18 -178.3(2) . . . . ?
C6 C5 C21 C18 59.3(3) . . . . ?
C27 C5 C21 C18 -58.2(3) . . . . ?
C37 C18 C21 C5 -60.8(3) . . . . ?
C31 C18 C21 C5 60.0(3) . . . . ?
N1 C3 C26 C40 -179.3(2) . . . . ?
C29 C3 C26 C40 58.3(3) . . . . ?
C14 C3 C26 C40 -58.4(3) . . . . ?
N2 C5 C27 C38 178.6(2) . . . . ?
C6 C5 C27 C38 -59.7(3) . . . . ?
C21 C5 C27 C38 58.0(3) . . . . ?
N1 C3 C29 C34 179.3(2) . . . . ?
C14 C3 C29 C34 58.3(3) . . . . ?
C26 C3 C29 C34 -58.0(3) . . . . ?
C39 C12 C30 C46 74.7(4) . . . . ?
B1 C12 C30 C46 -43.4(4) . . . . ?
C37 C18 C31 C38 59.6(3) . . . . ?
C21 C18 C31 C38 -61.2(3) . . . . ?
C35 C13 C32 C40 -61.0(3) . . . . ?
C14 C13 C32 C40 59.9(3) . . . . ?
C3 C29 C34 C35 -60.7(3) . . . . ?
C3 C29 C34 C42 59.1(3) . . . . ?
C32 C13 C35 C34 60.8(3) . . . . ?
C14 C13 C35 C34 -59.5(3) . . . . ?
C42 C34 C35 C13 -60.1(3) . . . . ?
C29 C34 C35 C13 60.0(3) . . . . ?
C37 C15 C36 C38 -60.8(3) . . . . ?
C6 C15 C36 C38 59.1(3) . . . . ?
C31 C18 C37 C15 -60.1(3) . . . . ?
C21 C18 C37 C15 60.3(3) . . . . ?
C36 C15 C37 C18 60.5(3) . . . . ?
C6 C15 C37 C18 -59.5(3) . . . . ?
C15 C36 C38 C31 59.9(3) . . . . ?
C15 C36 C38 C27 -59.8(3) . . . . ?
C18 C31 C38 C36 -59.2(3) . . . . ?
C18 C31 C38 C27 60.6(3) . . . . ?
C5 C27 C38 C36 60.8(3) . . . . ?
C5 C27 C38 C31 -59.0(3) . . . . ?
C30 C12 C39 C44 -63.1(3) . . . . ?
B1 C12 C39 C44 58.3(3) . . . . ?
C13 C32 C40 C42 60.4(3) . . . . ?
C13 C32 C40 C26 -60.1(3) . . . . ?
C3 C26 C40 C42 -60.2(3) . . . . ?
C3 C26 C40 C32 60.1(4) . . . . ?
C32 C40 C42 C34 -60.6(3) . . . . ?
C26 C40 C42 C34 60.4(3) . . . . ?
C35 C34 C42 C40 60.7(3) . . . . ?
C29 C34 C42 C40 -59.6(3) . . . . ?
C45 C33 B1 C12 60.2(3) . . . . ?
C43 C33 B1 C12 -62.5(3) . . . . ?
C45 C33 B1 Si2 -109.3(3) . . . . ?
C43 C33 B1 Si2 128.1(3) . . . . ?
C39 C12 B1 C33 -65.1(3) . . . . ?
C30 C12 B1 C33 57.6(3) . . . . ?
C39 C12 B1 Si2 103.9(3) . . . . ?
C30 C12 B1 Si2 -133.4(2) . . . . ?
C45 C33 C43 C46 -65.0(4) . . . . ?
B1 C33 C43 C46 55.0(4) . . . . ?
C12 C39 C44 C45 -46.3(4) . . . . ?
C39 C44 C45 C33 40.3(5) . . . . ?
C43 C33 C45 C44 71.6(4) . . . . ?
B1 C33 C45 C44 -47.3(5) . . . . ?
C12 C30 C46 C43 35.0(5) . . . . ?
C33 C43 C46 C30 -41.6(5) . . . . ?

_refine_diff_density_max         0.777
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.072



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: heptane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_tik21a_a
_database_code_depnum_ccdc_archive 'CCDC 2166504'
loop_
_audit_author_name
_audit_author_address
'Taichi Koike'
;Tohoku University
Japan
;
_audit_update_record             
;
2022-04-14 deposited with the CCDC.	2022-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          449
_chemical_formula_moiety         'C38 H78 N2 Si7'
_chemical_formula_sum            'C38 H78 N2 Si7'
_chemical_formula_weight         759.65

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'
N N 0.0061 0.0033 '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'

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

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

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

_cell_length_a                   12.6423(5)
_cell_length_b                   15.0411(6)
_cell_length_c                   23.2504(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.9190(10)
_cell_angle_gamma                90
_cell_volume                     4415.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      28.88

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.244
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6917
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            64687
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.613
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10148
_reflns_number_gt                8420
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²+2.2936P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10148
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0911
_refine_ls_wR_factor_gt          0.0833
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.70217(3) 0.34814(3) 0.82277(2) 0.01053(9) Uani 1 1 d . . . . .
Si2 Si 0.63659(3) 0.28646(3) 0.73421(2) 0.01245(9) Uani 1 1 d . . . . .
Si3 Si 0.55353(3) 0.37838(3) 0.66204(2) 0.01121(9) Uani 1 1 d . . . . .
Si4 Si 0.87740(4) 0.18985(3) 0.83246(2) 0.01546(10) Uani 1 1 d . . . . .
Si5 Si 0.91741(4) 0.38178(3) 0.88705(2) 0.01592(10) Uani 1 1 d . . . . .
Si6 Si 0.77643(4) 0.39391(3) 0.60397(2) 0.01640(10) Uani 1 1 d . . . . .
Si7 Si 0.63454(4) 0.56233(3) 0.63186(2) 0.01522(10) Uani 1 1 d . . . . .
N1 N 0.61182(10) 0.34328(9) 0.87661(5) 0.0117(3) Uani 1 1 d . . . . .
N2 N 0.47554(10) 0.32126(9) 0.61051(5) 0.0144(3) Uani 1 1 d . . . . .
C1 C 0.81702(12) 0.29250(10) 0.86480(6) 0.0120(3) Uani 1 1 d . . . . .
C2 C 0.75873(13) 0.25808(11) 0.91888(6) 0.0152(3) Uani 1 1 d . . . . .
H1 H 0.735190 0.196054 0.911929 0.018 Uiso 1 1 calc R U . . .
H2 H 0.809190 0.258109 0.952868 0.018 Uiso 1 1 calc R U . . .
C3 C 0.66283(13) 0.31535(11) 0.93179(6) 0.0151(3) Uani 1 1 d . . . . .
H3 H 0.612497 0.280735 0.954160 0.018 Uiso 1 1 calc R U . . .
H4 H 0.685685 0.368063 0.954694 0.018 Uiso 1 1 calc R U . . .
C4 C 0.63912(12) 0.44051(10) 0.61072(6) 0.0128(3) Uani 1 1 d . . . . .
C5 C 0.57258(13) 0.42560(11) 0.55233(6) 0.0178(3) Uani 1 1 d . . . . .
H5 H 0.520741 0.474512 0.546496 0.021 Uiso 1 1 calc R U . . .
H6 H 0.620447 0.426676 0.519937 0.021 Uiso 1 1 calc R U . . .
C6 C 0.51403(13) 0.33680(12) 0.55262(6) 0.0182(3) Uani 1 1 d . . . . .
H7 H 0.453539 0.337907 0.523864 0.022 Uiso 1 1 calc R U . . .
H8 H 0.562324 0.288159 0.542335 0.022 Uiso 1 1 calc R U . . .
C7 C 0.51453(12) 0.39728(10) 0.87822(6) 0.0119(3) Uani 1 1 d . . . . .
C8 C 0.36180(12) 0.30199(10) 0.61509(6) 0.0134(3) Uani 1 1 d . . . . .
C9 C 0.32381(13) 0.22652(11) 0.57421(7) 0.0164(3) Uani 1 1 d . . . . .
H9 H 0.335142 0.243806 0.533907 0.020 Uiso 1 1 calc R U . . .
H10 H 0.365704 0.172140 0.583000 0.020 Uiso 1 1 calc R U . . .
C10 C 0.34282(13) 0.27193(11) 0.67682(7) 0.0160(3) Uani 1 1 d . . . . .
H11 H 0.384634 0.217584 0.685811 0.019 Uiso 1 1 calc R U . . .
H12 H 0.367025 0.318965 0.704221 0.019 Uiso 1 1 calc R U . . .
C11 C 0.22499(13) 0.25285(12) 0.68402(7) 0.0193(3) Uani 1 1 d . . . . .
H13 H 0.214441 0.234145 0.724599 0.023 Uiso 1 1 calc R U . . .
C12 C 0.20612(14) 0.20722(11) 0.58094(7) 0.0203(4) Uani 1 1 d . . . . .
H14 H 0.182891 0.158407 0.553963 0.024 Uiso 1 1 calc R U . . .
C13 C 0.29394(13) 0.38532(11) 0.60158(7) 0.0168(3) Uani 1 1 d . . . . .
H15 H 0.316773 0.434005 0.628042 0.020 Uiso 1 1 calc R U . . .
H16 H 0.304790 0.405113 0.561698 0.020 Uiso 1 1 calc R U . . .
C14 C 0.18877(14) 0.17833(12) 0.64302(8) 0.0221(4) Uani 1 1 d . . . . .
H17 H 0.112821 0.165464 0.647479 0.027 Uiso 1 1 calc R U . . .
H18 H 0.229681 0.123565 0.652178 0.027 Uiso 1 1 calc R U . . .
C15 C 0.16013(14) 0.33665(12) 0.67035(8) 0.0236(4) Uani 1 1 d . . . . .
H19 H 0.182955 0.384878 0.697170 0.028 Uiso 1 1 calc R U . . .
H20 H 0.084194 0.324583 0.675446 0.028 Uiso 1 1 calc R U . . .
C16 C 0.17570(14) 0.36575(12) 0.60822(8) 0.0216(4) Uani 1 1 d . . . . .
H21 H 0.133029 0.420449 0.599236 0.026 Uiso 1 1 calc R U . . .
C17 C 0.49766(14) 0.60748(12) 0.61684(7) 0.0212(4) Uani 1 1 d . . . . .
H22 H 0.490477 0.664202 0.637009 0.032 Uiso 1 1 calc R U . . .
H23 H 0.445573 0.565059 0.630339 0.032 Uiso 1 1 calc R U . . .
H24 H 0.485406 0.616778 0.575315 0.032 Uiso 1 1 calc R U . . .
C18 C 0.97001(14) 0.44262(13) 0.82426(8) 0.0251(4) Uani 1 1 d . . . . .
H25 H 0.911281 0.470979 0.802068 0.038 Uiso 1 1 calc R U . . .
H26 H 1.005836 0.400559 0.799608 0.038 Uiso 1 1 calc R U . . .
H27 H 1.020440 0.488164 0.838260 0.038 Uiso 1 1 calc R U . . .
C19 C 0.14075(14) 0.29092(12) 0.56683(8) 0.0237(4) Uani 1 1 d . . . . .
H28 H 0.151053 0.309468 0.526644 0.028 Uiso 1 1 calc R U . . .
H29 H 0.064583 0.278152 0.570564 0.028 Uiso 1 1 calc R U . . .
C20 C 0.33715(14) 0.41761(14) 0.92188(8) 0.0296(4) Uani 1 1 d . . . . .
H30 H 0.289898 0.394531 0.951695 0.036 Uiso 1 1 calc R U . . .
C21 C 1.03400(14) 0.33615(13) 0.93085(8) 0.0260(4) Uani 1 1 d . . . . .
H31 H 1.076298 0.385393 0.947330 0.039 Uiso 1 1 calc R U . . .
H32 H 1.077704 0.300247 0.906102 0.039 Uiso 1 1 calc R U . . .
H33 H 1.008834 0.299011 0.961973 0.039 Uiso 1 1 calc R U . . .
C22 C 0.77359(15) 0.10741(11) 0.80786(8) 0.0242(4) Uani 1 1 d . . . . .
H34 H 0.716077 0.138260 0.786197 0.036 Uiso 1 1 calc R U . . .
H35 H 0.745427 0.077945 0.841425 0.036 Uiso 1 1 calc R U . . .
H36 H 0.804959 0.062896 0.783092 0.036 Uiso 1 1 calc R U . . .
C23 C 0.45544(14) 0.39099(12) 0.81928(7) 0.0205(4) Uani 1 1 d . . . . .
H37 H 0.438217 0.327997 0.810744 0.025 Uiso 1 1 calc R U . . .
H38 H 0.501819 0.412838 0.789271 0.025 Uiso 1 1 calc R U . . .
C24 C 0.95839(15) 0.12731(12) 0.88880(8) 0.0269(4) Uani 1 1 d . . . . .
H39 H 0.982503 0.071141 0.872582 0.040 Uiso 1 1 calc R U . . .
H40 H 0.915116 0.114941 0.921664 0.040 Uiso 1 1 calc R U . . .
H41 H 1.019916 0.163130 0.901610 0.040 Uiso 1 1 calc R U . . .
C25 C 0.85854(15) 0.46625(12) 0.93510(8) 0.0254(4) Uani 1 1 d . . . . .
H42 H 0.843829 0.438571 0.972003 0.038 Uiso 1 1 calc R U . . .
H43 H 0.792445 0.488970 0.916766 0.038 Uiso 1 1 calc R U . . .
H44 H 0.908512 0.515449 0.941695 0.038 Uiso 1 1 calc R U . . .
C26 C 0.44070(14) 0.36336(13) 0.92367(8) 0.0236(4) Uani 1 1 d . . . . .
H45 H 0.476632 0.368328 0.962375 0.028 Uiso 1 1 calc R U . . .
H46 H 0.424175 0.299883 0.916425 0.028 Uiso 1 1 calc R U . . .
C27 C 0.86004(14) 0.41796(13) 0.67084(7) 0.0243(4) Uani 1 1 d . . . . .
H47 H 0.824158 0.396140 0.704456 0.036 Uiso 1 1 calc R U . . .
H48 H 0.871142 0.482244 0.674390 0.036 Uiso 1 1 calc R U . . .
H49 H 0.928614 0.388081 0.668711 0.036 Uiso 1 1 calc R U . . .
C28 C 0.28096(14) 0.40958(13) 0.86234(9) 0.0279(4) Uani 1 1 d . . . . .
H50 H 0.263877 0.346498 0.854008 0.033 Uiso 1 1 calc R U . . .
H51 H 0.213923 0.443691 0.861260 0.033 Uiso 1 1 calc R U . . .
C29 C 0.66910(16) 0.58032(13) 0.71023(8) 0.0281(4) Uani 1 1 d . . . . .
H52 H 0.743600 0.564864 0.718599 0.042 Uiso 1 1 calc R U . . .
H53 H 0.624102 0.542653 0.733183 0.042 Uiso 1 1 calc R U . . .
H54 H 0.657689 0.642880 0.719939 0.042 Uiso 1 1 calc R U . . .
C30 C 0.35308(14) 0.44567(12) 0.81736(7) 0.0224(4) Uani 1 1 d . . . . .
H55 H 0.316746 0.440556 0.778285 0.027 Uiso 1 1 calc R U . . .
C31 C 0.53822(14) 0.49600(11) 0.89036(8) 0.0239(4) Uani 1 1 d . . . . .
H56 H 0.585088 0.519361 0.861047 0.029 Uiso 1 1 calc R U . . .
H57 H 0.575599 0.502114 0.928612 0.029 Uiso 1 1 calc R U . . .
C32 C 0.37878(15) 0.54231(12) 0.82995(8) 0.0265(4) Uani 1 1 d . . . . .
H58 H 0.312655 0.577669 0.828717 0.032 Uiso 1 1 calc R U . . .
H59 H 0.424777 0.565910 0.800302 0.032 Uiso 1 1 calc R U . . .
C33 C 0.43483(15) 0.55047(12) 0.88903(9) 0.0287(4) Uani 1 1 d . . . . .
H60 H 0.451645 0.614336 0.897222 0.034 Uiso 1 1 calc R U . . .
C34 C 0.84477(15) 0.44221(13) 0.54120(8) 0.0273(4) Uani 1 1 d . . . . .
H61 H 0.862621 0.504554 0.549176 0.041 Uiso 1 1 calc R U . . .
H62 H 0.797603 0.438607 0.506499 0.041 Uiso 1 1 calc R U . . .
H63 H 0.909732 0.408651 0.535185 0.041 Uiso 1 1 calc R U . . .
C35 C 0.77362(15) 0.27127(12) 0.58909(8) 0.0250(4) Uani 1 1 d . . . . .
H64 H 0.844560 0.246366 0.596802 0.037 Uiso 1 1 calc R U . . .
H65 H 0.751126 0.261007 0.548679 0.037 Uiso 1 1 calc R U . . .
H66 H 0.723698 0.242387 0.614030 0.037 Uiso 1 1 calc R U . . .
C36 C 0.36312(16) 0.51493(15) 0.93418(8) 0.0336(5) Uani 1 1 d . . . . .
H67 H 0.296897 0.550116 0.933636 0.040 Uiso 1 1 calc R U . . .
H68 H 0.398864 0.520586 0.972888 0.040 Uiso 1 1 calc R U . . .
C37 C 0.72602(15) 0.63242(13) 0.59023(9) 0.0296(4) Uani 1 1 d . . . . .
H69 H 0.712712 0.695382 0.597954 0.044 Uiso 1 1 calc R U . . .
H70 H 0.713697 0.620684 0.548969 0.044 Uiso 1 1 calc R U . . .
H71 H 0.799555 0.617921 0.601949 0.044 Uiso 1 1 calc R U . . .
C38 C 0.96377(17) 0.21430(14) 0.77162(9) 0.0340(5) Uani 1 1 d . . . . .
H72 H 0.985879 0.158370 0.754248 0.051 Uiso 1 1 calc R U . . .
H73 H 1.026459 0.247273 0.786100 0.051 Uiso 1 1 calc R U . . .
H74 H 0.924289 0.250077 0.742577 0.051 Uiso 1 1 calc R U . . .
H75 H 0.4911(14) 0.4376(12) 0.6929(8) 0.018(5) Uiso 1 1 d . . . . .
H76 H 0.5612(16) 0.2238(13) 0.7477(8) 0.029(5) Uiso 1 1 d . . . . .
H77 H 0.7190(15) 0.2420(12) 0.7094(8) 0.022(5) Uiso 1 1 d . . . . .
H78 H 0.7302(15) 0.4358(13) 0.8095(8) 0.025(5) Uiso 1 1 d . . . . .


_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 N1 1.7387(13) . ?
Si1 C1 1.9024(16) . ?
Si1 Si2 2.3692(6) . ?
Si1 H78 1.40(2) . ?
Si2 Si3 2.3771(6) . ?
Si2 H76 1.39(2) . ?
Si2 H77 1.387(19) . ?
Si3 N2 1.7393(13) . ?
Si3 C4 1.8973(16) . ?
Si3 H75 1.410(18) . ?
Si4 C38 1.8670(18) . ?
Si4 C22 1.8737(19) . ?
Si4 C24 1.8741(18) . ?
Si4 C1 1.8949(16) . ?
Si5 C25 1.8710(18) . ?
Si5 C18 1.8734(18) . ?
Si5 C21 1.8783(18) . ?
Si5 C1 1.9013(16) . ?
Si6 C27 1.8702(18) . ?
Si6 C35 1.8769(19) . ?
Si6 C34 1.8796(18) . ?
Si6 C4 1.8861(16) . ?
Si7 C37 1.8708(19) . ?
Si7 C29 1.8716(18) . ?
Si7 C17 1.8751(18) . ?
Si7 C4 1.8987(16) . ?
N1 C3 1.4677(19) . ?
N1 C7 1.4760(19) . ?
N2 C6 1.4729(19) . ?
N2 C8 1.476(2) . ?
C1 C2 1.577(2) . ?
C2 C3 1.529(2) . ?
C2 H1 0.9900 . ?
C2 H2 0.9900 . ?
C3 H3 0.9900 . ?
C3 H4 0.9900 . ?
C4 C5 1.576(2) . ?
C5 C6 1.527(2) . ?
C5 H5 0.9900 . ?
C5 H6 0.9900 . ?
C6 H7 0.9900 . ?
C6 H8 0.9900 . ?
C7 C23 1.530(2) . ?
C7 C26 1.533(2) . ?
C7 C31 1.538(2) . ?
C8 C10 1.535(2) . ?
C8 C9 1.541(2) . ?
C8 C13 1.542(2) . ?
C9 C12 1.532(2) . ?
C9 H9 0.9900 . ?
C9 H10 0.9900 . ?
C10 C11 1.535(2) . ?
C10 H11 0.9900 . ?
C10 H12 0.9900 . ?
C11 C14 1.527(2) . ?
C11 C15 1.528(2) . ?
C11 H13 1.0000 . ?
C12 C19 1.532(2) . ?
C12 C14 1.534(2) . ?
C12 H14 1.0000 . ?
C13 C16 1.539(2) . ?
C13 H15 0.9900 . ?
C13 H16 0.9900 . ?
C14 H17 0.9900 . ?
C14 H18 0.9900 . ?
C15 C16 1.532(2) . ?
C15 H19 0.9900 . ?
C15 H20 0.9900 . ?
C16 C19 1.531(3) . ?
C16 H21 1.0000 . ?
C17 H22 0.9800 . ?
C17 H23 0.9800 . ?
C17 H24 0.9800 . ?
C18 H25 0.9800 . ?
C18 H26 0.9800 . ?
C18 H27 0.9800 . ?
C19 H28 0.9900 . ?
C19 H29 0.9900 . ?
C20 C36 1.524(3) . ?
C20 C28 1.528(3) . ?
C20 C26 1.541(2) . ?
C20 H30 1.0000 . ?
C21 H31 0.9800 . ?
C21 H32 0.9800 . ?
C21 H33 0.9800 . ?
C22 H34 0.9800 . ?
C22 H35 0.9800 . ?
C22 H36 0.9800 . ?
C23 C30 1.532(2) . ?
C23 H37 0.9900 . ?
C23 H38 0.9900 . ?
C24 H39 0.9800 . ?
C24 H40 0.9800 . ?
C24 H41 0.9800 . ?
C25 H42 0.9800 . ?
C25 H43 0.9800 . ?
C25 H44 0.9800 . ?
C26 H45 0.9900 . ?
C26 H46 0.9900 . ?
C27 H47 0.9800 . ?
C27 H48 0.9800 . ?
C27 H49 0.9800 . ?
C28 C30 1.522(3) . ?
C28 H50 0.9900 . ?
C28 H51 0.9900 . ?
C29 H52 0.9800 . ?
C29 H53 0.9800 . ?
C29 H54 0.9800 . ?
C30 C32 1.515(3) . ?
C30 H55 1.0000 . ?
C31 C33 1.542(2) . ?
C31 H56 0.9900 . ?
C31 H57 0.9900 . ?
C32 C33 1.518(3) . ?
C32 H58 0.9900 . ?
C32 H59 0.9900 . ?
C33 C36 1.519(3) . ?
C33 H60 1.0000 . ?
C34 H61 0.9800 . ?
C34 H62 0.9800 . ?
C34 H63 0.9800 . ?
C35 H64 0.9800 . ?
C35 H65 0.9800 . ?
C35 H66 0.9800 . ?
C36 H67 0.9900 . ?
C36 H68 0.9900 . ?
C37 H69 0.9800 . ?
C37 H70 0.9800 . ?
C37 H71 0.9800 . ?
C38 H72 0.9800 . ?
C38 H73 0.9800 . ?
C38 H74 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
N1 Si1 C1 97.11(6) . . ?
N1 Si1 Si2 113.30(5) . . ?
C1 Si1 Si2 119.89(5) . . ?
N1 Si1 H78 112.3(8) . . ?
C1 Si1 H78 109.3(8) . . ?
Si2 Si1 H78 105.0(8) . . ?
Si1 Si2 Si3 120.54(2) . . ?
Si1 Si2 H76 106.5(8) . . ?
Si3 Si2 H76 105.7(8) . . ?
Si1 Si2 H77 108.2(8) . . ?
Si3 Si2 H77 107.5(8) . . ?
H76 Si2 H77 107.8(11) . . ?
N2 Si3 C4 97.56(6) . . ?
N2 Si3 Si2 114.43(5) . . ?
C4 Si3 Si2 119.01(5) . . ?
N2 Si3 H75 110.5(7) . . ?
C4 Si3 H75 111.1(7) . . ?
Si2 Si3 H75 104.3(7) . . ?
C38 Si4 C22 109.06(9) . . ?
C38 Si4 C24 107.98(10) . . ?
C22 Si4 C24 103.33(8) . . ?
C38 Si4 C1 113.77(8) . . ?
C22 Si4 C1 111.73(8) . . ?
C24 Si4 C1 110.39(8) . . ?
C25 Si5 C18 107.54(9) . . ?
C25 Si5 C21 104.44(9) . . ?
C18 Si5 C21 107.52(9) . . ?
C25 Si5 C1 111.21(8) . . ?
C18 Si5 C1 113.06(7) . . ?
C21 Si5 C1 112.58(8) . . ?
C27 Si6 C35 110.36(9) . . ?
C27 Si6 C34 107.95(9) . . ?
C35 Si6 C34 104.00(8) . . ?
C27 Si6 C4 110.03(7) . . ?
C35 Si6 C4 111.82(8) . . ?
C34 Si6 C4 112.48(8) . . ?
C37 Si7 C29 107.60(10) . . ?
C37 Si7 C17 106.76(8) . . ?
C29 Si7 C17 107.24(9) . . ?
C37 Si7 C4 112.46(8) . . ?
C29 Si7 C4 112.52(8) . . ?
C17 Si7 C4 109.96(8) . . ?
C3 N1 C7 117.72(12) . . ?
C3 N1 Si1 111.46(10) . . ?
C7 N1 Si1 125.02(10) . . ?
C6 N2 C8 117.74(12) . . ?
C6 N2 Si3 110.43(10) . . ?
C8 N2 Si3 124.58(10) . . ?
C2 C1 Si4 105.25(10) . . ?
C2 C1 Si5 110.34(10) . . ?
Si4 C1 Si5 113.99(8) . . ?
C2 C1 Si1 100.29(10) . . ?
Si4 C1 Si1 117.84(8) . . ?
Si5 C1 Si1 108.09(8) . . ?
C3 C2 C1 112.27(12) . . ?
C3 C2 H1 109.2 . . ?
C1 C2 H1 109.2 . . ?
C3 C2 H2 109.2 . . ?
C1 C2 H2 109.2 . . ?
H1 C2 H2 107.9 . . ?
N1 C3 C2 107.88(12) . . ?
N1 C3 H3 110.1 . . ?
C2 C3 H3 110.1 . . ?
N1 C3 H4 110.1 . . ?
C2 C3 H4 110.1 . . ?
H3 C3 H4 108.4 . . ?
C5 C4 Si6 109.18(10) . . ?
C5 C4 Si3 100.09(10) . . ?
Si6 C4 Si3 115.22(8) . . ?
C5 C4 Si7 109.78(10) . . ?
Si6 C4 Si7 114.87(8) . . ?
Si3 C4 Si7 106.65(7) . . ?
C6 C5 C4 110.99(13) . . ?
C6 C5 H5 109.4 . . ?
C4 C5 H5 109.4 . . ?
C6 C5 H6 109.4 . . ?
C4 C5 H6 109.4 . . ?
H5 C5 H6 108.0 . . ?
N2 C6 C5 109.00(13) . . ?
N2 C6 H7 109.9 . . ?
C5 C6 H7 109.9 . . ?
N2 C6 H8 109.9 . . ?
C5 C6 H8 109.9 . . ?
H7 C6 H8 108.3 . . ?
N1 C7 C23 108.23(12) . . ?
N1 C7 C26 111.83(12) . . ?
C23 C7 C26 108.08(14) . . ?
N1 C7 C31 112.41(13) . . ?
C23 C7 C31 107.80(13) . . ?
C26 C7 C31 108.33(14) . . ?
N2 C8 C10 108.93(12) . . ?
N2 C8 C9 111.98(13) . . ?
C10 C8 C9 107.51(13) . . ?
N2 C8 C13 111.07(13) . . ?
C10 C8 C13 108.54(13) . . ?
C9 C8 C13 108.69(13) . . ?
C12 C9 C8 110.51(13) . . ?
C12 C9 H9 109.5 . . ?
C8 C9 H9 109.5 . . ?
C12 C9 H10 109.5 . . ?
C8 C9 H10 109.5 . . ?
H9 C9 H10 108.1 . . ?
C11 C10 C8 110.84(13) . . ?
C11 C10 H11 109.5 . . ?
C8 C10 H11 109.5 . . ?
C11 C10 H12 109.5 . . ?
C8 C10 H12 109.5 . . ?
H11 C10 H12 108.1 . . ?
C14 C11 C15 109.57(14) . . ?
C14 C11 C10 109.34(14) . . ?
C15 C11 C10 109.67(14) . . ?
C14 C11 H13 109.4 . . ?
C15 C11 H13 109.4 . . ?
C10 C11 H13 109.4 . . ?
C9 C12 C19 109.79(14) . . ?
C9 C12 C14 109.64(14) . . ?
C19 C12 C14 109.44(15) . . ?
C9 C12 H14 109.3 . . ?
C19 C12 H14 109.3 . . ?
C14 C12 H14 109.3 . . ?
C16 C13 C8 110.93(13) . . ?
C16 C13 H15 109.5 . . ?
C8 C13 H15 109.5 . . ?
C16 C13 H16 109.5 . . ?
C8 C13 H16 109.5 . . ?
H15 C13 H16 108.0 . . ?
C11 C14 C12 109.07(14) . . ?
C11 C14 H17 109.9 . . ?
C12 C14 H17 109.9 . . ?
C11 C14 H18 109.9 . . ?
C12 C14 H18 109.9 . . ?
H17 C14 H18 108.3 . . ?
C11 C15 C16 109.78(14) . . ?
C11 C15 H19 109.7 . . ?
C16 C15 H19 109.7 . . ?
C11 C15 H20 109.7 . . ?
C16 C15 H20 109.7 . . ?
H19 C15 H20 108.2 . . ?
C19 C16 C15 109.62(15) . . ?
C19 C16 C13 109.16(14) . . ?
C15 C16 C13 108.75(14) . . ?
C19 C16 H21 109.8 . . ?
C15 C16 H21 109.8 . . ?
C13 C16 H21 109.8 . . ?
Si7 C17 H22 109.5 . . ?
Si7 C17 H23 109.5 . . ?
H22 C17 H23 109.5 . . ?
Si7 C17 H24 109.5 . . ?
H22 C17 H24 109.5 . . ?
H23 C17 H24 109.5 . . ?
Si5 C18 H25 109.5 . . ?
Si5 C18 H26 109.5 . . ?
H25 C18 H26 109.5 . . ?
Si5 C18 H27 109.5 . . ?
H25 C18 H27 109.5 . . ?
H26 C18 H27 109.5 . . ?
C16 C19 C12 109.52(14) . . ?
C16 C19 H28 109.8 . . ?
C12 C19 H28 109.8 . . ?
C16 C19 H29 109.8 . . ?
C12 C19 H29 109.8 . . ?
H28 C19 H29 108.2 . . ?
C36 C20 C28 109.37(15) . . ?
C36 C20 C26 109.20(16) . . ?
C28 C20 C26 109.72(16) . . ?
C36 C20 H30 109.5 . . ?
C28 C20 H30 109.5 . . ?
C26 C20 H30 109.5 . . ?
Si5 C21 H31 109.5 . . ?
Si5 C21 H32 109.5 . . ?
H31 C21 H32 109.5 . . ?
Si5 C21 H33 109.5 . . ?
H31 C21 H33 109.5 . . ?
H32 C21 H33 109.5 . . ?
Si4 C22 H34 109.5 . . ?
Si4 C22 H35 109.5 . . ?
H34 C22 H35 109.5 . . ?
Si4 C22 H36 109.5 . . ?
H34 C22 H36 109.5 . . ?
H35 C22 H36 109.5 . . ?
C7 C23 C30 111.47(13) . . ?
C7 C23 H37 109.3 . . ?
C30 C23 H37 109.3 . . ?
C7 C23 H38 109.3 . . ?
C30 C23 H38 109.3 . . ?
H37 C23 H38 108.0 . . ?
Si4 C24 H39 109.5 . . ?
Si4 C24 H40 109.5 . . ?
H39 C24 H40 109.5 . . ?
Si4 C24 H41 109.5 . . ?
H39 C24 H41 109.5 . . ?
H40 C24 H41 109.5 . . ?
Si5 C25 H42 109.5 . . ?
Si5 C25 H43 109.5 . . ?
H42 C25 H43 109.5 . . ?
Si5 C25 H44 109.5 . . ?
H42 C25 H44 109.5 . . ?
H43 C25 H44 109.5 . . ?
C7 C26 C20 110.57(14) . . ?
C7 C26 H45 109.5 . . ?
C20 C26 H45 109.5 . . ?
C7 C26 H46 109.5 . . ?
C20 C26 H46 109.5 . . ?
H45 C26 H46 108.1 . . ?
Si6 C27 H47 109.5 . . ?
Si6 C27 H48 109.5 . . ?
H47 C27 H48 109.5 . . ?
Si6 C27 H49 109.5 . . ?
H47 C27 H49 109.5 . . ?
H48 C27 H49 109.5 . . ?
C30 C28 C20 109.10(15) . . ?
C30 C28 H50 109.9 . . ?
C20 C28 H50 109.9 . . ?
C30 C28 H51 109.9 . . ?
C20 C28 H51 109.9 . . ?
H50 C28 H51 108.3 . . ?
Si7 C29 H52 109.5 . . ?
Si7 C29 H53 109.5 . . ?
H52 C29 H53 109.5 . . ?
Si7 C29 H54 109.5 . . ?
H52 C29 H54 109.5 . . ?
H53 C29 H54 109.5 . . ?
C32 C30 C28 109.86(15) . . ?
C32 C30 C23 109.69(15) . . ?
C28 C30 C23 108.86(15) . . ?
C32 C30 H55 109.5 . . ?
C28 C30 H55 109.5 . . ?
C23 C30 H55 109.5 . . ?
C7 C31 C33 110.64(14) . . ?
C7 C31 H56 109.5 . . ?
C33 C31 H56 109.5 . . ?
C7 C31 H57 109.5 . . ?
C33 C31 H57 109.5 . . ?
H56 C31 H57 108.1 . . ?
C30 C32 C33 109.76(14) . . ?
C30 C32 H58 109.7 . . ?
C33 C32 H58 109.7 . . ?
C30 C32 H59 109.7 . . ?
C33 C32 H59 109.7 . . ?
H58 C32 H59 108.2 . . ?
C32 C33 C36 109.23(16) . . ?
C32 C33 C31 109.35(15) . . ?
C36 C33 C31 109.53(16) . . ?
C32 C33 H60 109.6 . . ?
C36 C33 H60 109.6 . . ?
C31 C33 H60 109.6 . . ?
Si6 C34 H61 109.5 . . ?
Si6 C34 H62 109.5 . . ?
H61 C34 H62 109.5 . . ?
Si6 C34 H63 109.5 . . ?
H61 C34 H63 109.5 . . ?
H62 C34 H63 109.5 . . ?
Si6 C35 H64 109.5 . . ?
Si6 C35 H65 109.5 . . ?
H64 C35 H65 109.5 . . ?
Si6 C35 H66 109.5 . . ?
H64 C35 H66 109.5 . . ?
H65 C35 H66 109.5 . . ?
C33 C36 C20 109.81(15) . . ?
C33 C36 H67 109.7 . . ?
C20 C36 H67 109.7 . . ?
C33 C36 H68 109.7 . . ?
C20 C36 H68 109.7 . . ?
H67 C36 H68 108.2 . . ?
Si7 C37 H69 109.5 . . ?
Si7 C37 H70 109.5 . . ?
H69 C37 H70 109.5 . . ?
Si7 C37 H71 109.5 . . ?
H69 C37 H71 109.5 . . ?
H70 C37 H71 109.5 . . ?
Si4 C38 H72 109.5 . . ?
Si4 C38 H73 109.5 . . ?
H72 C38 H73 109.5 . . ?
Si4 C38 H74 109.5 . . ?
H72 C38 H74 109.5 . . ?
H73 C38 H74 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
C1 Si1 N1 C3 9.74(12) . . . . ?
Si2 Si1 N1 C3 136.65(9) . . . . ?
C1 Si1 N1 C7 162.08(12) . . . . ?
Si2 Si1 N1 C7 -71.01(13) . . . . ?
C4 Si3 N2 C6 5.78(12) . . . . ?
Si2 Si3 N2 C6 -120.92(10) . . . . ?
C4 Si3 N2 C8 -143.53(13) . . . . ?
Si2 Si3 N2 C8 89.78(12) . . . . ?
C38 Si4 C1 C2 -173.89(11) . . . . ?
C22 Si4 C1 C2 62.07(12) . . . . ?
C24 Si4 C1 C2 -52.31(12) . . . . ?
C38 Si4 C1 Si5 -52.84(12) . . . . ?
C22 Si4 C1 Si5 -176.88(8) . . . . ?
C24 Si4 C1 Si5 68.73(10) . . . . ?
C38 Si4 C1 Si1 75.42(12) . . . . ?
C22 Si4 C1 Si1 -48.62(11) . . . . ?
C24 Si4 C1 Si1 -163.01(9) . . . . ?
Si4 C1 C2 C3 -150.43(11) . . . . ?
Si5 C1 C2 C3 86.16(14) . . . . ?
Si1 C1 C2 C3 -27.66(15) . . . . ?
C7 N1 C3 C2 178.04(13) . . . . ?
Si1 N1 C3 C2 -27.39(15) . . . . ?
C1 C2 C3 N1 36.83(18) . . . . ?
C27 Si6 C4 C5 175.98(11) . . . . ?
C35 Si6 C4 C5 -61.00(12) . . . . ?
C34 Si6 C4 C5 55.59(13) . . . . ?
C27 Si6 C4 Si3 -72.38(11) . . . . ?
C35 Si6 C4 Si3 50.64(11) . . . . ?
C34 Si6 C4 Si3 167.23(9) . . . . ?
C27 Si6 C4 Si7 52.19(11) . . . . ?
C35 Si6 C4 Si7 175.21(8) . . . . ?
C34 Si6 C4 Si7 -68.19(10) . . . . ?
N2 Si3 C4 C5 14.36(11) . . . . ?
Si2 Si3 C4 C5 137.76(8) . . . . ?
N2 Si3 C4 Si6 -102.56(9) . . . . ?
Si2 Si3 C4 Si6 20.84(10) . . . . ?
N2 Si3 C4 Si7 128.68(8) . . . . ?
Si2 Si3 C4 Si7 -107.91(6) . . . . ?
C37 Si7 C4 C5 -78.20(13) . . . . ?
C29 Si7 C4 C5 160.09(11) . . . . ?
C17 Si7 C4 C5 40.63(12) . . . . ?
C37 Si7 C4 Si6 45.27(11) . . . . ?
C29 Si7 C4 Si6 -76.44(11) . . . . ?
C17 Si7 C4 Si6 164.10(8) . . . . ?
C37 Si7 C4 Si3 174.23(8) . . . . ?
C29 Si7 C4 Si3 52.52(11) . . . . ?
C17 Si7 C4 Si3 -66.94(9) . . . . ?
Si6 C4 C5 C6 90.39(14) . . . . ?
Si3 C4 C5 C6 -30.95(15) . . . . ?
Si7 C4 C5 C6 -142.86(12) . . . . ?
C8 N2 C6 C5 126.25(15) . . . . ?
Si3 N2 C6 C5 -25.40(16) . . . . ?
C4 C5 C6 N2 38.14(18) . . . . ?
C3 N1 C7 C23 -160.49(14) . . . . ?
Si1 N1 C7 C23 48.72(17) . . . . ?
C3 N1 C7 C26 -41.55(19) . . . . ?
Si1 N1 C7 C26 167.66(12) . . . . ?
C3 N1 C7 C31 80.57(17) . . . . ?
Si1 N1 C7 C31 -70.23(16) . . . . ?
C6 N2 C8 C10 170.04(13) . . . . ?
Si3 N2 C8 C10 -42.68(17) . . . . ?
C6 N2 C8 C9 51.25(18) . . . . ?
Si3 N2 C8 C9 -161.46(11) . . . . ?
C6 N2 C8 C13 -70.47(17) . . . . ?
Si3 N2 C8 C13 76.82(15) . . . . ?
N2 C8 C9 C12 178.95(13) . . . . ?
C10 C8 C9 C12 59.34(16) . . . . ?
C13 C8 C9 C12 -57.97(17) . . . . ?
N2 C8 C10 C11 178.87(13) . . . . ?
C9 C8 C10 C11 -59.58(17) . . . . ?
C13 C8 C10 C11 57.82(17) . . . . ?
C8 C10 C11 C14 60.87(17) . . . . ?
C8 C10 C11 C15 -59.30(18) . . . . ?
C8 C9 C12 C19 59.76(17) . . . . ?
C8 C9 C12 C14 -60.51(17) . . . . ?
N2 C8 C13 C16 -178.25(13) . . . . ?
C10 C8 C13 C16 -58.52(17) . . . . ?
C9 C8 C13 C16 58.13(17) . . . . ?
C15 C11 C14 C12 60.54(18) . . . . ?
C10 C11 C14 C12 -59.69(18) . . . . ?
C9 C12 C14 C11 59.84(18) . . . . ?
C19 C12 C14 C11 -60.64(18) . . . . ?
C14 C11 C15 C16 -59.98(18) . . . . ?
C10 C11 C15 C16 60.05(18) . . . . ?
C11 C15 C16 C19 59.15(19) . . . . ?
C11 C15 C16 C13 -60.12(18) . . . . ?
C8 C13 C16 C19 -59.56(17) . . . . ?
C8 C13 C16 C15 59.99(18) . . . . ?
C15 C16 C19 C12 -59.16(19) . . . . ?
C13 C16 C19 C12 59.86(18) . . . . ?
C9 C12 C19 C16 -60.34(18) . . . . ?
C14 C12 C19 C16 60.05(18) . . . . ?
N1 C7 C23 C30 -179.90(14) . . . . ?
C26 C7 C23 C30 58.81(18) . . . . ?
C31 C7 C23 C30 -58.08(18) . . . . ?
N1 C7 C26 C20 -176.71(14) . . . . ?
C23 C7 C26 C20 -57.68(19) . . . . ?
C31 C7 C26 C20 58.87(19) . . . . ?
C36 C20 C26 C7 -60.2(2) . . . . ?
C28 C20 C26 C7 59.6(2) . . . . ?
C36 C20 C28 C30 59.46(19) . . . . ?
C26 C20 C28 C30 -60.3(2) . . . . ?
C20 C28 C30 C32 -59.79(19) . . . . ?
C20 C28 C30 C23 60.34(19) . . . . ?
C7 C23 C30 C32 59.42(19) . . . . ?
C7 C23 C30 C28 -60.81(19) . . . . ?
N1 C7 C31 C33 177.54(14) . . . . ?
C23 C7 C31 C33 58.34(19) . . . . ?
C26 C7 C31 C33 -58.39(19) . . . . ?
C28 C30 C32 C33 60.25(19) . . . . ?
C23 C30 C32 C33 -59.37(19) . . . . ?
C30 C32 C33 C36 -59.92(19) . . . . ?
C30 C32 C33 C31 59.9(2) . . . . ?
C7 C31 C33 C32 -60.2(2) . . . . ?
C7 C31 C33 C36 59.4(2) . . . . ?
C32 C33 C36 C20 59.92(19) . . . . ?
C31 C33 C36 C20 -59.82(19) . . . . ?
C28 C20 C36 C33 -60.0(2) . . . . ?
C26 C20 C36 C33 60.13(19) . . . . ?

_refine_diff_density_max         0.460
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.055



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
