# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_Moris771b
_database_code_depnum_ccdc_archive 'CCDC 2226510'
loop_
_audit_author_name
_audit_author_address
'Natalia Fridman'
;Technion, Israel Institute of Technology
Israel
;
_audit_update_record             
;
2022-12-18 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'Moris771b (Hemanta Deka)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H80 N6 Si6 Th'
_chemical_formula_sum            'C39 H80 N6 Si6 Th'
_chemical_formula_weight         1033.67

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'
Th Th -7.2400 8.8979 '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                   21.6196(19)
_cell_length_b                   12.2443(10)
_cell_length_c                   19.8455(16)
_cell_angle_alpha                90
_cell_angle_beta                 99.296(3)
_cell_angle_gamma                90
_cell_volume                     5184.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9269
_cell_measurement_theta_min      1.918
_cell_measurement_theta_max      25.173

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             2120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.046
_shelx_estimated_absorpt_T_min   0.658
_shelx_estimated_absorpt_T_max   0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number            45724
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.918
_diffrn_reflns_theta_max         25.173
_diffrn_reflns_theta_full        25.173
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9269
_reflns_number_gt                6797
_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 Instrument Service v2010.7.0.0'
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0209P)²] 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         9269
_refine_ls_number_parameters     493
_refine_ls_number_restraints     445
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0563
_refine_ls_wR_factor_gt          0.0500
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.950
_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
Th1 Th 0.25284(2) 0.56479(2) 0.58359(2) 0.02283(5) Uani 1 1 d . U . . .
Si1 Si 0.29332(6) 0.43469(11) 0.43007(6) 0.0355(3) Uani 1 1 d . U . . .
Si2 Si 0.16696(6) 0.53882(10) 0.42485(6) 0.0370(3) Uani 1 1 d . U . . .
Si3 Si 0.13732(6) 0.35707(11) 0.63148(7) 0.0439(4) Uani 1 1 d . U . . .
Si4 Si 0.16563(6) 0.55743(12) 0.71208(6) 0.0382(3) Uani 1 1 d . U . . .
Si5 Si 0.36055(6) 0.38892(10) 0.67615(6) 0.0360(3) Uani 1 1 d . U . . .
Si6 Si 0.40617(6) 0.61591(11) 0.69099(6) 0.0376(3) Uani 1 1 d . U . . .
N3 N 0.25179(14) 0.7415(3) 0.56011(14) 0.0234(8) Uani 1 1 d . U . . .
N1 N 0.29414(16) 0.8991(3) 0.51367(18) 0.0372(9) Uani 1 1 d . U . . .
N2 N 0.19255(15) 0.9003(3) 0.51807(16) 0.0304(8) Uani 1 1 d . U . . .
N4 N 0.23887(15) 0.5018(3) 0.47051(15) 0.0279(8) Uani 1 1 d . U . . .
N5 N 0.17892(14) 0.4780(3) 0.64407(16) 0.0294(8) Uani 1 1 d . U . . .
N6 N 0.34808(14) 0.5247(3) 0.65464(15) 0.0281(8) Uani 1 1 d . U . . .
C1 C 0.24709(18) 0.8366(3) 0.53385(19) 0.0256(9) Uani 1 1 d . U . . .
C2 C 0.2703(2) 0.9963(4) 0.4756(3) 0.0543(14) Uani 1 1 d . U . . .
H2A H 0.2674 0.9849 0.4258 0.065 Uiso 1 1 calc R U . . .
H2B H 0.2972 1.0606 0.4894 0.065 Uiso 1 1 calc R U . . .
C3 C 0.2066(2) 1.0096(3) 0.4954(2) 0.0427(12) Uani 1 1 d . U . . .
H3A H 0.2074 1.0636 0.5326 0.051 Uiso 1 1 calc R U . . .
H3B H 0.1754 1.0330 0.4558 0.051 Uiso 1 1 calc R U . . .
C4 C 0.35918(19) 0.8730(3) 0.5174(2) 0.0317(10) Uani 1 1 d . U . . .
C5 C 0.4017(2) 0.9286(4) 0.5661(2) 0.0356(10) Uani 1 1 d . U . . .
C6 C 0.4653(2) 0.9112(3) 0.5660(2) 0.0396(12) Uani 1 1 d . U . . .
H6 H 0.4948 0.9477 0.5990 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4871(2) 0.8431(4) 0.5200(2) 0.0385(11) Uani 1 1 d . U . . .
C8 C 0.4437(2) 0.7917(4) 0.4720(2) 0.0382(11) Uani 1 1 d . U . . .
H8 H 0.4581 0.7452 0.4395 0.046 Uiso 1 1 calc R U . . .
C9 C 0.3795(2) 0.8053(4) 0.4692(2) 0.0347(10) Uani 1 1 d . U . . .
C10 C 0.3811(2) 1.0076(4) 0.6165(2) 0.0518(14) Uani 1 1 d . U . . .
H10A H 0.3724 1.0789 0.5945 0.078 Uiso 1 1 calc R U . . .
H10B H 0.4145 1.0153 0.6559 0.078 Uiso 1 1 calc R U . . .
H10C H 0.3431 0.9799 0.6316 0.078 Uiso 1 1 calc R U . . .
C11 C 0.5568(2) 0.8255(4) 0.5240(3) 0.0611(15) Uani 1 1 d . U . . .
H11A H 0.5715 0.7734 0.5606 0.092 Uiso 1 1 calc R U . . .
H11B H 0.5787 0.8952 0.5336 0.092 Uiso 1 1 calc R U . . .
H11C H 0.5653 0.7965 0.4804 0.092 Uiso 1 1 calc R U . . .
C12 C 0.3333(2) 0.7544(4) 0.4136(2) 0.0525(14) Uani 1 1 d . U . . .
H12A H 0.3557 0.7094 0.3845 0.079 Uiso 1 1 calc R U . . .
H12B H 0.3100 0.8119 0.3860 0.079 Uiso 1 1 calc R U . . .
H12C H 0.3040 0.7085 0.4339 0.079 Uiso 1 1 calc R U . . .
C13 C 0.1409(2) 0.8912(3) 0.5546(2) 0.0322(10) Uani 1 1 d . U . . .
C14 C 0.0811(2) 0.8737(4) 0.5175(2) 0.0379(11) Uani 1 1 d . U . . .
C15 C 0.0299(2) 0.8706(4) 0.5525(3) 0.0566(14) Uani 1 1 d . U . . .
H15 H -0.0109 0.8583 0.5276 0.068 Uiso 1 1 calc R U . . .
C16 C 0.0372(3) 0.8853(5) 0.6226(3) 0.0658(17) Uani 1 1 d . U . . .
C17 C 0.0961(3) 0.9092(4) 0.6569(3) 0.0616(15) Uani 1 1 d . U . . .
H17 H 0.1011 0.9237 0.7045 0.074 Uiso 1 1 calc R U . . .
C18 C 0.1490(2) 0.9131(4) 0.6244(2) 0.0438(12) Uani 1 1 d . U . . .
C19 C 0.0701(2) 0.8631(4) 0.4411(2) 0.0494(13) Uani 1 1 d . U . . .
H19A H 0.0765 0.9342 0.4205 0.074 Uiso 1 1 calc R U . . .
H19B H 0.0270 0.8383 0.4254 0.074 Uiso 1 1 calc R U . . .
H19C H 0.0996 0.8099 0.4274 0.074 Uiso 1 1 calc R U . . .
C20 C -0.0186(3) 0.8768(5) 0.6595(3) 0.107(3) Uani 1 1 d . U . . .
H20A H -0.0573 0.8812 0.6263 0.160 Uiso 1 1 calc R U . . .
H20B H -0.0174 0.9369 0.6923 0.160 Uiso 1 1 calc R U . . .
H20C H -0.0171 0.8069 0.6837 0.160 Uiso 1 1 calc R U . . .
C21 C 0.2116(2) 0.9440(4) 0.6643(2) 0.0578(14) Uani 1 1 d . U . . .
H21A H 0.2255 1.0132 0.6469 0.087 Uiso 1 1 calc R U . . .
H21B H 0.2423 0.8867 0.6594 0.087 Uiso 1 1 calc R U . . .
H21C H 0.2080 0.9522 0.7126 0.087 Uiso 1 1 calc R U . . .
C22 C 0.37390(19) 0.4651(4) 0.4770(2) 0.0462(13) Uani 1 1 d . U . . .
H22A H 0.3816 0.5439 0.4760 0.069 Uiso 1 1 calc R U . . .
H22B H 0.4050 0.4266 0.4550 0.069 Uiso 1 1 calc R U . . .
H22C H 0.3772 0.4407 0.5245 0.069 Uiso 1 1 calc R U . . .
C23 C 0.2939(2) 0.4752(4) 0.3389(2) 0.0522(14) Uani 1 1 d . U . . .
H23A H 0.2547 0.4519 0.3107 0.078 Uiso 1 1 calc R U . . .
H23B H 0.3293 0.4400 0.3224 0.078 Uiso 1 1 calc R U . . .
H23C H 0.2980 0.5547 0.3360 0.078 Uiso 1 1 calc R U . . .
C24 C 0.2785(2) 0.2842(3) 0.4247(2) 0.0492(13) Uani 1 1 d . U . . .
H24A H 0.2773 0.2552 0.4705 0.074 Uiso 1 1 calc R U . . .
H24B H 0.3121 0.2482 0.4054 0.074 Uiso 1 1 calc R U . . .
H24C H 0.2383 0.2702 0.3954 0.074 Uiso 1 1 calc R U . . .
C25 C 0.11537(19) 0.5853(4) 0.4869(2) 0.0423(12) Uani 1 1 d . U . . .
H25A H 0.1093 0.5250 0.5176 0.063 Uiso 1 1 calc R U . . .
H25B H 0.0747 0.6083 0.4618 0.063 Uiso 1 1 calc R U . . .
H25C H 0.1352 0.6468 0.5137 0.063 Uiso 1 1 calc R U . . .
C26 C 0.1261(2) 0.4270(4) 0.3709(2) 0.0598(14) Uani 1 1 d . U . . .
H26A H 0.1492 0.4103 0.3336 0.090 Uiso 1 1 calc R U . . .
H26B H 0.0835 0.4504 0.3520 0.090 Uiso 1 1 calc R U . . .
H26C H 0.1241 0.3616 0.3990 0.090 Uiso 1 1 calc R U . . .
C27 C 0.1713(2) 0.6569(4) 0.3665(2) 0.0479(13) Uani 1 1 d . U . . .
H27A H 0.1890 0.7202 0.3931 0.072 Uiso 1 1 calc R U . . .
H27B H 0.1292 0.6748 0.3429 0.072 Uiso 1 1 calc R U . . .
H27C H 0.1981 0.6379 0.3329 0.072 Uiso 1 1 calc R U . . .
C28 C 0.1672(3) 0.2472(4) 0.6946(3) 0.0722(17) Uani 1 1 d . U . . .
H28A H 0.2117 0.2337 0.6930 0.108 Uiso 1 1 calc R U . . .
H28B H 0.1433 0.1799 0.6830 0.108 Uiso 1 1 calc R U . . .
H28C H 0.1623 0.2707 0.7406 0.108 Uiso 1 1 calc R U . . .
C29 C 0.1377(2) 0.2979(4) 0.5448(2) 0.0554(14) Uani 1 1 d . U . . .
H29A H 0.1066 0.3357 0.5115 0.083 Uiso 1 1 calc R U . . .
H29B H 0.1274 0.2200 0.5453 0.083 Uiso 1 1 calc R U . . .
H29C H 0.1794 0.3070 0.5321 0.083 Uiso 1 1 calc R U . . .
C30 C 0.0522(2) 0.3736(5) 0.6383(3) 0.0804(19) Uani 1 1 d . U . . .
H30A H 0.0482 0.3932 0.6853 0.121 Uiso 1 1 calc R U . . .
H30B H 0.0301 0.3048 0.6260 0.121 Uiso 1 1 calc R U . . .
H30C H 0.0339 0.4314 0.6072 0.121 Uiso 1 1 calc R U . . .
C31 C 0.1715(2) 0.4837(4) 0.7956(2) 0.0610(15) Uani 1 1 d . U . . .
H31A H 0.1386 0.4280 0.7924 0.092 Uiso 1 1 calc R U . . .
H31B H 0.1663 0.5359 0.8317 0.092 Uiso 1 1 calc R U . . .
H31C H 0.2126 0.4487 0.8064 0.092 Uiso 1 1 calc R U . . .
C32 C 0.0891(2) 0.6313(4) 0.6983(3) 0.0628(15) Uani 1 1 d . U . . .
H32A H 0.0834 0.6679 0.6538 0.094 Uiso 1 1 calc R U . . .
H32B H 0.0887 0.6857 0.7344 0.094 Uiso 1 1 calc R U . . .
H32C H 0.0549 0.5790 0.6994 0.094 Uiso 1 1 calc R U . . .
C33 C 0.2284(2) 0.6647(4) 0.7254(2) 0.0510(14) Uani 1 1 d . U . . .
H33A H 0.2695 0.6295 0.7364 0.077 Uiso 1 1 calc R U . . .
H33B H 0.2217 0.7125 0.7632 0.077 Uiso 1 1 calc R U . . .
H33C H 0.2268 0.7080 0.6837 0.077 Uiso 1 1 calc R U . . .
C34 C 0.4412(2) 0.3377(4) 0.6720(3) 0.0609(15) Uani 1 1 d . U . . .
H34A H 0.4518 0.3534 0.6268 0.091 Uiso 1 1 calc R U . . .
H34B H 0.4428 0.2587 0.6800 0.091 Uiso 1 1 calc R U . . .
H34C H 0.4713 0.3741 0.7071 0.091 Uiso 1 1 calc R U . . .
C35 C 0.3080(2) 0.3038(4) 0.6125(2) 0.0475(12) Uani 1 1 d . U . . .
H35A H 0.2660 0.3364 0.6040 0.071 Uiso 1 1 calc R U . . .
H35B H 0.3054 0.2297 0.6305 0.071 Uiso 1 1 calc R U . . .
H35C H 0.3250 0.3009 0.5697 0.071 Uiso 1 1 calc R U . . .
C36 C 0.3419(2) 0.3530(4) 0.7621(2) 0.0598(15) Uani 1 1 d . U . . .
H36A H 0.3727 0.3871 0.7975 0.090 Uiso 1 1 calc R U . . .
H36B H 0.3435 0.2735 0.7679 0.090 Uiso 1 1 calc R U . . .
H36C H 0.2999 0.3795 0.7660 0.090 Uiso 1 1 calc R U . . .
C37 C 0.4720(2) 0.6226(4) 0.6402(3) 0.0656(16) Uani 1 1 d . U . . .
H37A H 0.4919 0.5507 0.6401 0.098 Uiso 1 1 calc R U . . .
H37B H 0.5030 0.6764 0.6607 0.098 Uiso 1 1 calc R U . . .
H37C H 0.4555 0.6441 0.5932 0.098 Uiso 1 1 calc R U . . .
C38 C 0.4405(2) 0.5785(4) 0.7809(2) 0.0594(15) Uani 1 1 d . U . . .
H38A H 0.4073 0.5777 0.8092 0.089 Uiso 1 1 calc R U . . .
H38B H 0.4724 0.6324 0.7991 0.089 Uiso 1 1 calc R U . . .
H38C H 0.4598 0.5060 0.7815 0.089 Uiso 1 1 calc R U . . .
C39 C 0.3757(2) 0.7571(4) 0.6975(2) 0.0491(13) Uani 1 1 d . U . . .
H39A H 0.3489 0.7767 0.6546 0.074 Uiso 1 1 calc R U . . .
H39B H 0.4109 0.8083 0.7064 0.074 Uiso 1 1 calc R U . . .
H39C H 0.3512 0.7606 0.7350 0.074 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
Th1 N3 2.212(3) . ?
Th1 N4 2.346(3) . ?
Th1 N6 2.352(3) . ?
Th1 N5 2.397(3) . ?
Si1 N4 1.735(3) . ?
Si1 C24 1.871(4) . ?
Si1 C22 1.875(4) . ?
Si1 C23 1.879(4) . ?
Si2 N4 1.729(3) . ?
Si2 C27 1.864(4) . ?
Si2 C26 1.870(5) . ?
Si2 C25 1.879(4) . ?
Si3 N5 1.729(3) . ?
Si3 C29 1.868(4) . ?
Si3 C30 1.877(5) . ?
Si3 C28 1.880(5) . ?
Si4 N5 1.725(3) . ?
Si4 C32 1.867(4) . ?
Si4 C31 1.874(4) . ?
Si4 C33 1.876(4) . ?
Si5 N6 1.727(3) . ?
Si5 C34 1.867(4) . ?
Si5 C36 1.868(4) . ?
Si5 C35 1.873(4) . ?
Si6 N6 1.747(3) . ?
Si6 C39 1.862(5) . ?
Si6 C37 1.874(4) . ?
Si6 C38 1.876(4) . ?
N3 C1 1.274(5) . ?
N1 C1 1.383(5) . ?
N1 C4 1.432(5) . ?
N1 C2 1.458(5) . ?
N2 C1 1.406(5) . ?
N2 C13 1.431(5) . ?
N2 C3 1.460(5) . ?
C2 C3 1.502(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C9 1.389(5) . ?
C4 C5 1.398(6) . ?
C5 C6 1.393(5) . ?
C5 C10 1.509(6) . ?
C6 C7 1.373(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(6) . ?
C7 C11 1.511(6) . ?
C8 C9 1.390(5) . ?
C8 H8 0.9500 . ?
C9 C12 1.501(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.394(6) . ?
C13 C14 1.397(6) . ?
C14 C15 1.399(6) . ?
C14 C19 1.502(6) . ?
C15 C16 1.387(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(7) . ?
C16 C20 1.511(6) . ?
C17 C18 1.402(6) . ?
C17 H17 0.9500 . ?
C18 C21 1.501(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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
N3 Th1 N4 97.15(11) . . ?
N3 Th1 N6 107.98(11) . . ?
N4 Th1 N6 118.03(11) . . ?
N3 Th1 N5 123.66(11) . . ?
N4 Th1 N5 109.88(11) . . ?
N6 Th1 N5 101.37(11) . . ?
N4 Si1 C24 111.73(18) . . ?
N4 Si1 C22 108.77(17) . . ?
C24 Si1 C22 111.2(2) . . ?
N4 Si1 C23 115.55(18) . . ?
C24 Si1 C23 103.5(2) . . ?
C22 Si1 C23 106.0(2) . . ?
N4 Si2 C27 113.41(19) . . ?
N4 Si2 C26 114.2(2) . . ?
C27 Si2 C26 106.2(2) . . ?
N4 Si2 C25 108.34(17) . . ?
C27 Si2 C25 105.50(19) . . ?
C26 Si2 C25 108.7(2) . . ?
N5 Si3 C29 112.65(19) . . ?
N5 Si3 C30 113.0(2) . . ?
C29 Si3 C30 105.0(2) . . ?
N5 Si3 C28 113.7(2) . . ?
C29 Si3 C28 106.5(2) . . ?
C30 Si3 C28 105.3(2) . . ?
N5 Si4 C32 114.4(2) . . ?
N5 Si4 C31 115.1(2) . . ?
C32 Si4 C31 107.1(2) . . ?
N5 Si4 C33 107.29(17) . . ?
C32 Si4 C33 106.6(2) . . ?
C31 Si4 C33 105.6(2) . . ?
N6 Si5 C34 115.0(2) . . ?
N6 Si5 C36 113.86(19) . . ?
C34 Si5 C36 107.5(2) . . ?
N6 Si5 C35 108.38(18) . . ?
C34 Si5 C35 104.6(2) . . ?
C36 Si5 C35 106.8(2) . . ?
N6 Si6 C39 112.53(18) . . ?
N6 Si6 C37 111.3(2) . . ?
C39 Si6 C37 107.8(2) . . ?
N6 Si6 C38 112.63(19) . . ?
C39 Si6 C38 104.5(2) . . ?
C37 Si6 C38 107.7(2) . . ?
C1 N3 Th1 168.0(3) . . ?
C1 N1 C4 128.6(3) . . ?
C1 N1 C2 112.8(3) . . ?
C4 N1 C2 118.0(3) . . ?
C1 N2 C13 122.7(3) . . ?
C1 N2 C3 111.6(3) . . ?
C13 N2 C3 116.4(3) . . ?
Si2 N4 Si1 120.11(17) . . ?
Si2 N4 Th1 112.41(15) . . ?
Si1 N4 Th1 127.30(16) . . ?
Si4 N5 Si3 116.58(18) . . ?
Si4 N5 Th1 110.50(16) . . ?
Si3 N5 Th1 132.90(17) . . ?
Si5 N6 Si6 116.12(18) . . ?
Si5 N6 Th1 115.83(16) . . ?
Si6 N6 Th1 127.99(17) . . ?
N3 C1 N1 127.6(4) . . ?
N3 C1 N2 127.4(4) . . ?
N1 C1 N2 105.0(3) . . ?
N1 C2 C3 102.4(3) . . ?
N1 C2 H2A 111.3 . . ?
C3 C2 H2A 111.3 . . ?
N1 C2 H2B 111.3 . . ?
C3 C2 H2B 111.3 . . ?
H2A C2 H2B 109.2 . . ?
N2 C3 C2 103.1(3) . . ?
N2 C3 H3A 111.2 . . ?
C2 C3 H3A 111.2 . . ?
N2 C3 H3B 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
C9 C4 C5 121.4(4) . . ?
C9 C4 N1 121.0(4) . . ?
C5 C4 N1 117.2(4) . . ?
C6 C5 C4 117.6(4) . . ?
C6 C5 C10 119.8(4) . . ?
C4 C5 C10 122.6(4) . . ?
C7 C6 C5 122.6(4) . . ?
C7 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C6 C7 C8 117.9(4) . . ?
C6 C7 C11 119.8(4) . . ?
C8 C7 C11 122.2(4) . . ?
C7 C8 C9 122.4(4) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C4 C9 C8 118.0(4) . . ?
C4 C9 C12 120.5(4) . . ?
C8 C9 C12 121.4(4) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 120.7(4) . . ?
C18 C13 N2 120.3(4) . . ?
C14 C13 N2 118.5(4) . . ?
C13 C14 C15 118.8(4) . . ?
C13 C14 C19 121.8(4) . . ?
C15 C14 C19 119.3(4) . . ?
C16 C15 C14 121.6(5) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C15 118.0(5) . . ?
C17 C16 C20 121.5(6) . . ?
C15 C16 C20 120.4(6) . . ?
C16 C17 C18 122.6(5) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C13 C18 C17 118.0(4) . . ?
C13 C18 C21 122.1(4) . . ?
C17 C18 C21 119.9(4) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si3 C28 H28A 109.5 . . ?
Si3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si3 C29 H29A 109.5 . . ?
Si3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si4 C31 H31A 109.5 . . ?
Si4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si4 C32 H32A 109.5 . . ?
Si4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si4 C33 H33A 109.5 . . ?
Si4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si5 C34 H34A 109.5 . . ?
Si5 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si5 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si5 C35 H35A 109.5 . . ?
Si5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si5 C36 H36A 109.5 . . ?
Si5 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si5 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si6 C37 H37A 109.5 . . ?
Si6 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si6 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si6 C38 H38A 109.5 . . ?
Si6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si6 C39 H39A 109.5 . . ?
Si6 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si6 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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
C27 Si2 N4 Si1 -73.5(3) . . . . ?
C26 Si2 N4 Si1 48.4(3) . . . . ?
C25 Si2 N4 Si1 169.7(2) . . . . ?
C27 Si2 N4 Th1 102.0(2) . . . . ?
C26 Si2 N4 Th1 -136.1(2) . . . . ?
C25 Si2 N4 Th1 -14.8(2) . . . . ?
C24 Si1 N4 Si2 -83.6(3) . . . . ?
C22 Si1 N4 Si2 153.3(2) . . . . ?
C23 Si1 N4 Si2 34.3(3) . . . . ?
C24 Si1 N4 Th1 101.6(2) . . . . ?
C22 Si1 N4 Th1 -21.5(3) . . . . ?
C23 Si1 N4 Th1 -140.5(2) . . . . ?
C32 Si4 N5 Si3 -74.3(3) . . . . ?
C31 Si4 N5 Si3 50.5(3) . . . . ?
C33 Si4 N5 Si3 167.6(2) . . . . ?
C32 Si4 N5 Th1 104.5(2) . . . . ?
C31 Si4 N5 Th1 -130.7(2) . . . . ?
C33 Si4 N5 Th1 -13.5(2) . . . . ?
C29 Si3 N5 Si4 163.9(2) . . . . ?
C30 Si3 N5 Si4 45.1(3) . . . . ?
C28 Si3 N5 Si4 -74.8(3) . . . . ?
C29 Si3 N5 Th1 -14.6(3) . . . . ?
C30 Si3 N5 Th1 -133.4(3) . . . . ?
C28 Si3 N5 Th1 106.7(3) . . . . ?
C34 Si5 N6 Si6 -45.8(3) . . . . ?
C36 Si5 N6 Si6 78.9(3) . . . . ?
C35 Si5 N6 Si6 -162.5(2) . . . . ?
C34 Si5 N6 Th1 136.6(2) . . . . ?
C36 Si5 N6 Th1 -98.6(2) . . . . ?
C35 Si5 N6 Th1 20.0(2) . . . . ?
C39 Si6 N6 Si5 -154.9(2) . . . . ?
C37 Si6 N6 Si5 84.0(3) . . . . ?
C38 Si6 N6 Si5 -37.0(3) . . . . ?
C39 Si6 N6 Th1 22.3(3) . . . . ?
C37 Si6 N6 Th1 -98.8(2) . . . . ?
C38 Si6 N6 Th1 140.1(2) . . . . ?
Th1 N3 C1 N1 -97.5(14) . . . . ?
Th1 N3 C1 N2 81.4(14) . . . . ?
C4 N1 C1 N3 -0.2(7) . . . . ?
C2 N1 C1 N3 170.6(4) . . . . ?
C4 N1 C1 N2 -179.3(4) . . . . ?
C2 N1 C1 N2 -8.5(5) . . . . ?
C13 N2 C1 N3 28.4(6) . . . . ?
C3 N2 C1 N3 173.9(4) . . . . ?
C13 N2 C1 N1 -152.5(4) . . . . ?
C3 N2 C1 N1 -7.0(4) . . . . ?
C1 N1 C2 C3 19.6(5) . . . . ?
C4 N1 C2 C3 -168.5(4) . . . . ?
C1 N2 C3 C2 18.7(5) . . . . ?
C13 N2 C3 C2 166.5(4) . . . . ?
N1 C2 C3 N2 -21.7(5) . . . . ?
C1 N1 C4 C9 79.5(6) . . . . ?
C2 N1 C4 C9 -91.0(5) . . . . ?
C1 N1 C4 C5 -108.1(5) . . . . ?
C2 N1 C4 C5 81.4(5) . . . . ?
C9 C4 C5 C6 -2.0(6) . . . . ?
N1 C4 C5 C6 -174.3(4) . . . . ?
C9 C4 C5 C10 176.4(4) . . . . ?
N1 C4 C5 C10 4.0(6) . . . . ?
C4 C5 C6 C7 0.6(6) . . . . ?
C10 C5 C6 C7 -177.8(4) . . . . ?
C5 C6 C7 C8 0.7(6) . . . . ?
C5 C6 C7 C11 -178.4(4) . . . . ?
C6 C7 C8 C9 -0.9(6) . . . . ?
C11 C7 C8 C9 178.2(4) . . . . ?
C5 C4 C9 C8 1.9(6) . . . . ?
N1 C4 C9 C8 174.0(4) . . . . ?
C5 C4 C9 C12 -174.5(4) . . . . ?
N1 C4 C9 C12 -2.4(6) . . . . ?
C7 C8 C9 C4 -0.4(6) . . . . ?
C7 C8 C9 C12 175.9(4) . . . . ?
C1 N2 C13 C18 60.8(5) . . . . ?
C3 N2 C13 C18 -83.1(5) . . . . ?
C1 N2 C13 C14 -127.1(4) . . . . ?
C3 N2 C13 C14 89.0(5) . . . . ?
C18 C13 C14 C15 -4.5(6) . . . . ?
N2 C13 C14 C15 -176.6(4) . . . . ?
C18 C13 C14 C19 172.7(4) . . . . ?
N2 C13 C14 C19 0.6(6) . . . . ?
C13 C14 C15 C16 0.4(7) . . . . ?
C19 C14 C15 C16 -176.9(5) . . . . ?
C14 C15 C16 C17 3.7(8) . . . . ?
C14 C15 C16 C20 -177.4(5) . . . . ?
C15 C16 C17 C18 -3.8(8) . . . . ?
C20 C16 C17 C18 177.3(5) . . . . ?
C14 C13 C18 C17 4.4(7) . . . . ?
N2 C13 C18 C17 176.3(4) . . . . ?
C14 C13 C18 C21 -173.4(4) . . . . ?
N2 C13 C18 C21 -1.4(6) . . . . ?
C16 C17 C18 C13 -0.2(7) . . . . ?
C16 C17 C18 C21 177.6(5) . . . . ?

_refine_diff_density_max         0.524
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.098

####################################################################### 
# 
# 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_Moris710b
_database_code_depnum_ccdc_archive 'CCDC 2226511'
loop_
_audit_author_name
_audit_author_address
'Natalia Fridman'
;Technion, Israel Institute of Technology
Israel
;
_audit_update_record             
;
2022-12-18 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'Moris710b (Hemanta Deka)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H82 N6 Si6 Th'
_chemical_formula_sum            'C40 H82 N6 Si6 Th'
_chemical_formula_weight         1047.70

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'
Th Th -7.2400 8.8979 '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                   20.597(11)
_cell_length_b                   12.447(8)
_cell_length_c                   21.000(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.366(15)
_cell_angle_gamma                90
_cell_volume                     5326(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9401
_cell_measurement_theta_min      1.907
_cell_measurement_theta_max      25.308

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_F_000             2152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.966
_shelx_estimated_absorpt_T_min   0.665
_shelx_estimated_absorpt_T_max   0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_T_max  0.697
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number            32061
_diffrn_reflns_av_unetI/netI     0.1134
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.907
_diffrn_reflns_theta_max         25.308
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             9401
_reflns_number_gt                5819
_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 Instrument Service v2010.7.0.0'
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0241P)²] 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         9401
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.0898
_refine_ls_wR_factor_gt          0.0789
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_restrained_S_all      0.869
_refine_ls_shift/su_max          0.003
_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
Th1 Th 0.73909(2) 0.59150(2) 0.41962(2) 0.04088(9) Uani 1 1 d . . . . .
Si1 Si 0.62071(10) 0.40938(16) 0.34512(10) 0.0628(5) Uani 1 1 d . . . . .
Si2 Si 0.57853(10) 0.63160(17) 0.31705(10) 0.0624(6) Uani 1 1 d . . . . .
Si3 Si 0.69561(11) 0.47680(17) 0.56973(9) 0.0662(6) Uani 1 1 d . . . . .
Si4 Si 0.82794(11) 0.57214(15) 0.57016(9) 0.0626(6) Uani 1 1 d . . . . .
Si5 Si 0.85652(13) 0.37678(18) 0.38244(12) 0.0832(7) Uani 1 1 d . . . . .
Si6 Si 0.81963(12) 0.5496(2) 0.29117(11) 0.0799(7) Uani 1 1 d . . . . .
N1 N 0.7183(3) 0.9181(4) 0.4884(3) 0.0577(15) Uani 1 1 d . . . . .
N2 N 0.8213(3) 0.9152(4) 0.4610(3) 0.0559(14) Uani 1 1 d . . . . .
N3 N 0.7515(2) 0.7645(4) 0.4351(2) 0.0409(13) Uani 1 1 d . . . . .
N4 N 0.6378(2) 0.5433(4) 0.3552(2) 0.0468(13) Uani 1 1 d . . . . .
N5 N 0.7521(3) 0.5363(4) 0.5290(2) 0.0539(15) Uani 1 1 d . . . . .
N6 N 0.8111(2) 0.4924(4) 0.3627(2) 0.0490(14) Uani 1 1 d . . . . .
C1 C 0.7633(3) 0.8600(5) 0.4596(3) 0.0453(16) Uani 1 1 d . . . . .
C2 C 0.7320(4) 1.0162(6) 0.5276(4) 0.081(2) Uani 1 1 d . . . . .
H2A H 0.7097 1.0778 0.5040 0.097 Uiso 1 1 calc R U . . .
H2B H 0.7132 1.0076 0.5681 0.097 Uiso 1 1 calc R U . . .
C3 C 0.8025(4) 1.0406(6) 0.5434(4) 0.077(2) Uani 1 1 d . . . . .
H3A H 0.8092 1.1152 0.5593 0.092 Uiso 1 1 calc R U . . .
H3B H 0.8239 0.9909 0.5769 0.092 Uiso 1 1 calc R U . . .
C4 C 0.8295(4) 1.0265(6) 0.4835(4) 0.083(2) Uani 1 1 d . . . . .
H4A H 0.8767 1.0452 0.4904 0.100 Uiso 1 1 calc R U . . .
H4B H 0.8069 1.0754 0.4503 0.100 Uiso 1 1 calc R U . . .
C5 C 0.6488(3) 0.8949(5) 0.4762(3) 0.0542(18) Uani 1 1 d . . . . .
C6 C 0.6097(4) 0.9472(6) 0.4255(4) 0.0608(19) Uani 1 1 d . . . . .
C7 C 0.5421(4) 0.9351(6) 0.4207(4) 0.075(2) Uani 1 1 d . . . . .
H7 H 0.5149 0.9700 0.3864 0.090 Uiso 1 1 calc R U . . .
C8 C 0.5130(4) 0.8744(7) 0.4635(5) 0.077(2) Uani 1 1 d . . . . .
C9 C 0.5530(4) 0.8263(6) 0.5131(4) 0.075(2) Uani 1 1 d . . . . .
H9 H 0.5335 0.7847 0.5432 0.090 Uiso 1 1 calc R U . . .
C10 C 0.6207(4) 0.8356(6) 0.5214(4) 0.065(2) Uani 1 1 d . . . . .
C11 C 0.6379(4) 1.0184(6) 0.3792(3) 0.082(2) Uani 1 1 d . . . . .
H11A H 0.6643 1.0749 0.4029 0.123 Uiso 1 1 calc R U . . .
H11B H 0.6022 1.0513 0.3496 0.123 Uiso 1 1 calc R U . . .
H11C H 0.6656 0.9758 0.3546 0.123 Uiso 1 1 calc R U . . .
C12 C 0.4395(4) 0.8638(7) 0.4553(4) 0.111(3) Uani 1 1 d . . . . .
H12A H 0.4197 0.9353 0.4562 0.167 Uiso 1 1 calc R U . . .
H12B H 0.4270 0.8202 0.4904 0.167 Uiso 1 1 calc R U . . .
H12C H 0.4240 0.8291 0.4140 0.167 Uiso 1 1 calc R U . . .
C13 C 0.6632(4) 0.7853(6) 0.5790(3) 0.089(3) Uani 1 1 d . . . . .
H13A H 0.6973 0.7411 0.5641 0.134 Uiso 1 1 calc R U . . .
H13B H 0.6358 0.7403 0.6027 0.134 Uiso 1 1 calc R U . . .
H13C H 0.6837 0.8422 0.6073 0.134 Uiso 1 1 calc R U . . .
C14 C 0.8721(2) 0.8860(4) 0.4248(2) 0.0540(18) Uani 1 1 d G . . . .
C15 C 0.9333(3) 0.8567(4) 0.4569(2) 0.068(2) Uani 1 1 d G . . . .
C16 C 0.9850(2) 0.8383(4) 0.4225(4) 0.090(3) Uani 1 1 d G . . . .
H16 H 1.0269 0.8183 0.4445 0.108 Uiso 1 1 calc R U . . .
C17 C 0.9755(3) 0.8493(5) 0.3560(4) 0.116(4) Uani 1 1 d G . . . .
C18 C 0.9143(4) 0.8786(5) 0.3238(2) 0.106(3) Uani 1 1 d G . . . .
H18 H 0.9078 0.8861 0.2783 0.127 Uiso 1 1 calc R U . . .
C19 C 0.8626(2) 0.8970(4) 0.3582(2) 0.073(2) Uani 1 1 d G . . . .
C20 C 0.9492(4) 0.8569(6) 0.5292(4) 0.091(3) Uani 1 1 d . . . . .
H20A H 0.9843 0.8049 0.5427 0.136 Uiso 1 1 calc R U . . .
H20B H 0.9100 0.8370 0.5480 0.136 Uiso 1 1 calc R U . . .
H20C H 0.9637 0.9288 0.5440 0.136 Uiso 1 1 calc R U . . .
C21 C 1.0314(5) 0.8252(10) 0.3181(5) 0.176(6) Uani 1 1 d . . . . .
H21A H 1.0702 0.8026 0.3477 0.264 Uiso 1 1 calc R U . . .
H21B H 1.0418 0.8899 0.2950 0.264 Uiso 1 1 calc R U . . .
H21C H 1.0183 0.7675 0.2871 0.264 Uiso 1 1 calc R U . . .
C22 C 0.7992(4) 0.9370(6) 0.3221(4) 0.084(3) Uani 1 1 d . . . . .
H22A H 0.7930 1.0125 0.3331 0.125 Uiso 1 1 calc R U . . .
H22B H 0.7629 0.8940 0.3338 0.125 Uiso 1 1 calc R U . . .
H22C H 0.8002 0.9307 0.2757 0.125 Uiso 1 1 calc R U . . .
C23 C 0.6320(5) 0.3552(7) 0.2643(4) 0.116(3) Uani 1 1 d . . . . .
H23A H 0.5989 0.3864 0.2313 0.174 Uiso 1 1 calc R U . . .
H23B H 0.6272 0.2768 0.2643 0.174 Uiso 1 1 calc R U . . .
H23C H 0.6760 0.3738 0.2551 0.174 Uiso 1 1 calc R U . . .
C24 C 0.5376(4) 0.3667(6) 0.3574(4) 0.094(3) Uani 1 1 d . . . . .
H24A H 0.5281 0.3940 0.3988 0.142 Uiso 1 1 calc R U . . .
H24B H 0.5353 0.2881 0.3572 0.142 Uiso 1 1 calc R U . . .
H24C H 0.5054 0.3955 0.3226 0.142 Uiso 1 1 calc R U . . .
C25 C 0.6776(4) 0.3314(6) 0.4056(4) 0.085(2) Uani 1 1 d . . . . .
H25A H 0.6928 0.2672 0.3850 0.127 Uiso 1 1 calc R U . . .
H25B H 0.6545 0.3099 0.4411 0.127 Uiso 1 1 calc R U . . .
H25C H 0.7154 0.3763 0.4222 0.127 Uiso 1 1 calc R U . . .
C26 C 0.5417(4) 0.5872(6) 0.2350(4) 0.106(3) Uani 1 1 d . . . . .
H26A H 0.5766 0.5761 0.2086 0.159 Uiso 1 1 calc R U . . .
H26B H 0.5114 0.6424 0.2152 0.159 Uiso 1 1 calc R U . . .
H26C H 0.5179 0.5198 0.2381 0.159 Uiso 1 1 calc R U . . .
C27 C 0.6114(4) 0.7669(5) 0.3066(3) 0.078(2) Uani 1 1 d . . . . .
H27A H 0.6445 0.7843 0.3436 0.116 Uiso 1 1 calc R U . . .
H27B H 0.5757 0.8195 0.3036 0.116 Uiso 1 1 calc R U . . .
H27C H 0.6315 0.7690 0.2671 0.116 Uiso 1 1 calc R U . . .
C28 C 0.5091(4) 0.6485(7) 0.3635(4) 0.098(3) Uani 1 1 d . . . . .
H28A H 0.4845 0.5810 0.3629 0.147 Uiso 1 1 calc R U . . .
H28B H 0.4801 0.7057 0.3441 0.147 Uiso 1 1 calc R U . . .
H28C H 0.5262 0.6675 0.4081 0.147 Uiso 1 1 calc R U . . .
C29 C 0.7114(4) 0.3284(6) 0.5799(3) 0.090(3) Uani 1 1 d . . . . .
H29A H 0.7172 0.2969 0.5383 0.134 Uiso 1 1 calc R U . . .
H29B H 0.6740 0.2942 0.5958 0.134 Uiso 1 1 calc R U . . .
H29C H 0.7512 0.3168 0.6108 0.134 Uiso 1 1 calc R U . . .
C30 C 0.6121(3) 0.5023(7) 0.5255(3) 0.086(3) Uani 1 1 d . . . . .
H30A H 0.5953 0.5702 0.5403 0.129 Uiso 1 1 calc R U . . .
H30B H 0.5828 0.4435 0.5337 0.129 Uiso 1 1 calc R U . . .
H30C H 0.6142 0.5068 0.4793 0.129 Uiso 1 1 calc R U . . .
C31 C 0.6980(4) 0.5259(7) 0.6544(3) 0.095(3) Uani 1 1 d . . . . .
H31A H 0.7389 0.5024 0.6804 0.143 Uiso 1 1 calc R U . . .
H31B H 0.6605 0.4965 0.6726 0.143 Uiso 1 1 calc R U . . .
H31C H 0.6958 0.6046 0.6545 0.143 Uiso 1 1 calc R U . . .
C32 C 0.8688(4) 0.4650(7) 0.6243(3) 0.094(3) Uani 1 1 d . . . . .
H32A H 0.8446 0.4547 0.6607 0.141 Uiso 1 1 calc R U . . .
H32B H 0.9140 0.4866 0.6402 0.141 Uiso 1 1 calc R U . . .
H32C H 0.8691 0.3976 0.6002 0.141 Uiso 1 1 calc R U . . .
C33 C 0.8294(4) 0.6948(6) 0.6209(3) 0.086(3) Uani 1 1 d . . . . .
H33A H 0.8112 0.7555 0.5944 0.129 Uiso 1 1 calc R U . . .
H33B H 0.8748 0.7110 0.6397 0.129 Uiso 1 1 calc R U . . .
H33C H 0.8030 0.6827 0.6555 0.129 Uiso 1 1 calc R U . . .
C34 C 0.8828(4) 0.6038(5) 0.5098(3) 0.072(2) Uani 1 1 d . . . . .
H34A H 0.8865 0.5408 0.4827 0.108 Uiso 1 1 calc R U . . .
H34B H 0.9264 0.6234 0.5321 0.108 Uiso 1 1 calc R U . . .
H34C H 0.8645 0.6640 0.4830 0.108 Uiso 1 1 calc R U . . .
C35 C 0.8302(6) 0.2598(7) 0.3274(4) 0.160(5) Uani 1 1 d . . . . .
H35A H 0.7838 0.2437 0.3288 0.241 Uiso 1 1 calc R U . . .
H35B H 0.8568 0.1966 0.3416 0.241 Uiso 1 1 calc R U . . .
H35C H 0.8362 0.2782 0.2833 0.241 Uiso 1 1 calc R U . . .
C36 C 0.8518(4) 0.3245(6) 0.4652(4) 0.093(3) Uani 1 1 d . . . . .
H36A H 0.8889 0.3523 0.4952 0.139 Uiso 1 1 calc R U . . .
H36B H 0.8534 0.2458 0.4648 0.139 Uiso 1 1 calc R U . . .
H36C H 0.8106 0.3481 0.4789 0.139 Uiso 1 1 calc R U . . .
C37 C 0.9453(5) 0.3949(9) 0.3798(6) 0.196(7) Uani 1 1 d . . . . .
H37A H 0.9518 0.4193 0.3368 0.295 Uiso 1 1 calc R U . . .
H37B H 0.9681 0.3263 0.3893 0.295 Uiso 1 1 calc R U . . .
H37C H 0.9631 0.4485 0.4118 0.295 Uiso 1 1 calc R U . . .
C38 C 0.8008(6) 0.4628(8) 0.2181(4) 0.154(5) Uani 1 1 d . . . . .
H38A H 0.8248 0.3948 0.2253 0.231 Uiso 1 1 calc R U . . .
H38B H 0.8143 0.4997 0.1809 0.231 Uiso 1 1 calc R U . . .
H38C H 0.7536 0.4483 0.2098 0.231 Uiso 1 1 calc R U . . .
C39 C 0.9028(5) 0.6054(8) 0.2879(6) 0.169(6) Uani 1 1 d . . . . .
H39A H 0.9021 0.6487 0.2489 0.253 Uiso 1 1 calc R U . . .
H39B H 0.9342 0.5463 0.2874 0.253 Uiso 1 1 calc R U . . .
H39C H 0.9161 0.6504 0.3259 0.253 Uiso 1 1 calc R U . . .
C40 C 0.7611(4) 0.6638(6) 0.2770(3) 0.087(3) Uani 1 1 d . . . . .
H40A H 0.7163 0.6374 0.2769 0.130 Uiso 1 1 calc R U . . .
H40B H 0.7648 0.6971 0.2354 0.130 Uiso 1 1 calc R U . . .
H40C H 0.7715 0.7171 0.3114 0.130 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
Th1 N3 2.187(5) . ?
Th1 N5 2.375(5) . ?
Th1 N6 2.379(5) . ?
Th1 N4 2.391(5) . ?
Si1 N4 1.711(5) . ?
Si1 C24 1.845(7) . ?
Si1 C25 1.869(8) . ?
Si1 C23 1.872(7) . ?
Si2 N4 1.748(5) . ?
Si2 C27 1.840(7) . ?
Si2 C28 1.856(7) . ?
Si2 C26 1.862(7) . ?
Si3 N5 1.710(5) . ?
Si3 C30 1.859(7) . ?
Si3 C31 1.875(7) . ?
Si3 C29 1.882(8) . ?
Si4 N5 1.730(5) . ?
Si4 C34 1.859(7) . ?
Si4 C33 1.860(7) . ?
Si4 C32 1.871(7) . ?
Si5 N6 1.734(5) . ?
Si5 C37 1.852(9) . ?
Si5 C36 1.871(7) . ?
Si5 C35 1.889(9) . ?
Si6 N6 1.695(5) . ?
Si6 C40 1.859(7) . ?
Si6 C39 1.859(10) . ?
Si6 C38 1.871(9) . ?
N1 C1 1.382(7) . ?
N1 C5 1.446(8) . ?
N1 C2 1.477(8) . ?
N2 C1 1.376(8) . ?
N2 C14 1.426(6) . ?
N2 C4 1.465(8) . ?
N3 C1 1.305(7) . ?
C2 C3 1.475(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.459(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.393(9) . ?
C5 C6 1.399(9) . ?
C6 C7 1.389(9) . ?
C6 C11 1.494(9) . ?
C7 C8 1.377(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.369(10) . ?
C8 C12 1.503(10) . ?
C9 C10 1.385(10) . ?
C9 H9 0.9500 . ?
C10 C13 1.520(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C15 C20 1.505(8) . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 C21 1.523(9) . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C22 1.496(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
N3 Th1 N5 98.45(16) . . ?
N3 Th1 N6 121.13(16) . . ?
N5 Th1 N6 110.16(17) . . ?
N3 Th1 N4 113.82(17) . . ?
N5 Th1 N4 116.15(17) . . ?
N6 Th1 N4 98.19(17) . . ?
N4 Si1 C24 116.2(3) . . ?
N4 Si1 C25 108.9(3) . . ?
C24 Si1 C25 105.0(4) . . ?
N4 Si1 C23 114.4(3) . . ?
C24 Si1 C23 105.3(4) . . ?
C25 Si1 C23 106.2(4) . . ?
N4 Si2 C27 112.7(3) . . ?
N4 Si2 C28 111.7(3) . . ?
C27 Si2 C28 106.5(4) . . ?
N4 Si2 C26 113.6(3) . . ?
C27 Si2 C26 105.6(4) . . ?
C28 Si2 C26 106.2(4) . . ?
N5 Si3 C30 108.9(3) . . ?
N5 Si3 C31 114.0(3) . . ?
C30 Si3 C31 108.2(4) . . ?
N5 Si3 C29 111.3(3) . . ?
C30 Si3 C29 110.9(4) . . ?
C31 Si3 C29 103.4(3) . . ?
N5 Si4 C34 108.0(3) . . ?
N5 Si4 C33 115.9(3) . . ?
C34 Si4 C33 104.8(3) . . ?
N5 Si4 C32 114.4(3) . . ?
C34 Si4 C32 107.5(4) . . ?
C33 Si4 C32 105.6(4) . . ?
N6 Si5 C37 113.1(4) . . ?
N6 Si5 C36 114.3(3) . . ?
C37 Si5 C36 104.8(5) . . ?
N6 Si5 C35 113.4(4) . . ?
C37 Si5 C35 105.8(6) . . ?
C36 Si5 C35 104.5(4) . . ?
N6 Si6 C40 108.3(3) . . ?
N6 Si6 C39 113.8(4) . . ?
C40 Si6 C39 106.8(4) . . ?
N6 Si6 C38 116.7(4) . . ?
C40 Si6 C38 105.0(4) . . ?
C39 Si6 C38 105.5(5) . . ?
C1 N1 C5 121.8(5) . . ?
C1 N1 C2 126.2(6) . . ?
C5 N1 C2 111.6(5) . . ?
C1 N2 C14 124.4(5) . . ?
C1 N2 C4 122.5(6) . . ?
C14 N2 C4 110.7(5) . . ?
C1 N3 Th1 165.2(4) . . ?
Si1 N4 Si2 116.0(3) . . ?
Si1 N4 Th1 117.5(3) . . ?
Si2 N4 Th1 126.5(3) . . ?
Si3 N5 Si4 119.5(3) . . ?
Si3 N5 Th1 128.3(3) . . ?
Si4 N5 Th1 112.0(2) . . ?
Si6 N6 Si5 116.0(3) . . ?
Si6 N6 Th1 112.3(2) . . ?
Si5 N6 Th1 131.7(2) . . ?
N3 C1 N2 125.1(6) . . ?
N3 C1 N1 123.4(6) . . ?
N2 C1 N1 111.5(6) . . ?
C3 C2 N1 113.4(6) . . ?
C3 C2 H2A 108.9 . . ?
N1 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
N1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 C2 105.5(6) . . ?
C4 C3 H3A 110.6 . . ?
C2 C3 H3A 110.6 . . ?
C4 C3 H3B 110.6 . . ?
C2 C3 H3B 110.6 . . ?
H3A C3 H3B 108.8 . . ?
C3 C4 N2 110.6(6) . . ?
C3 C4 H4A 109.5 . . ?
N2 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C10 C5 C6 121.0(7) . . ?
C10 C5 N1 118.9(7) . . ?
C6 C5 N1 119.2(7) . . ?
C7 C6 C5 117.7(7) . . ?
C7 C6 C11 119.9(7) . . ?
C5 C6 C11 122.4(7) . . ?
C8 C7 C6 122.6(8) . . ?
C8 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
C9 C8 C7 117.7(8) . . ?
C9 C8 C12 122.2(9) . . ?
C7 C8 C12 120.0(9) . . ?
C8 C9 C10 122.9(8) . . ?
C8 C9 H9 118.5 . . ?
C10 C9 H9 118.5 . . ?
C9 C10 C5 117.9(7) . . ?
C9 C10 C13 121.2(8) . . ?
C5 C10 C13 120.8(7) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 120.0 . . ?
C15 C14 N2 119.4(5) . . ?
C19 C14 N2 120.3(5) . . ?
C16 C15 C14 120.0 . . ?
C16 C15 C20 117.0(5) . . ?
C14 C15 C20 122.6(5) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 C21 120.0(7) . . ?
C18 C17 C21 120.0(7) . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 120.0 . . ?
C18 C19 C22 118.0(5) . . ?
C14 C19 C22 121.8(5) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si3 C29 H29A 109.5 . . ?
Si3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si4 C32 H32A 109.5 . . ?
Si4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si4 C33 H33A 109.5 . . ?
Si4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C34 H34A 109.5 . . ?
Si4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si5 C35 H35A 109.5 . . ?
Si5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si5 C36 H36A 109.5 . . ?
Si5 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si5 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si5 C37 H37A 109.5 . . ?
Si5 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si5 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si6 C38 H38A 109.5 . . ?
Si6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si6 C39 H39A 109.5 . . ?
Si6 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si6 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si6 C40 H40A 109.5 . . ?
Si6 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si6 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
C24 Si1 N4 Si2 -47.1(4) . . . . ?
C25 Si1 N4 Si2 -165.4(3) . . . . ?
C23 Si1 N4 Si2 75.9(4) . . . . ?
C24 Si1 N4 Th1 132.7(3) . . . . ?
C25 Si1 N4 Th1 14.5(4) . . . . ?
C23 Si1 N4 Th1 -104.2(4) . . . . ?
C27 Si2 N4 Si1 -160.3(3) . . . . ?
C28 Si2 N4 Si1 79.9(4) . . . . ?
C26 Si2 N4 Si1 -40.3(5) . . . . ?
C27 Si2 N4 Th1 19.9(4) . . . . ?
C28 Si2 N4 Th1 -100.0(4) . . . . ?
C26 Si2 N4 Th1 139.9(4) . . . . ?
C30 Si3 N5 Si4 155.3(4) . . . . ?
C31 Si3 N5 Si4 34.4(5) . . . . ?
C29 Si3 N5 Si4 -82.2(4) . . . . ?
C30 Si3 N5 Th1 -19.7(5) . . . . ?
C31 Si3 N5 Th1 -140.7(4) . . . . ?
C29 Si3 N5 Th1 102.8(4) . . . . ?
C34 Si4 N5 Si3 166.9(3) . . . . ?
C33 Si4 N5 Si3 -75.9(4) . . . . ?
C32 Si4 N5 Si3 47.3(5) . . . . ?
C34 Si4 N5 Th1 -17.2(4) . . . . ?
C33 Si4 N5 Th1 99.9(3) . . . . ?
C32 Si4 N5 Th1 -136.9(3) . . . . ?
C40 Si6 N6 Si5 174.8(4) . . . . ?
C39 Si6 N6 Si5 -66.6(5) . . . . ?
C38 Si6 N6 Si5 56.7(5) . . . . ?
C40 Si6 N6 Th1 -6.6(4) . . . . ?
C39 Si6 N6 Th1 112.0(4) . . . . ?
C38 Si6 N6 Th1 -124.7(4) . . . . ?
C37 Si5 N6 Si6 54.5(6) . . . . ?
C36 Si5 N6 Si6 174.3(4) . . . . ?
C35 Si5 N6 Si6 -66.0(5) . . . . ?
C37 Si5 N6 Th1 -123.7(6) . . . . ?
C36 Si5 N6 Th1 -3.9(5) . . . . ?
C35 Si5 N6 Th1 115.7(5) . . . . ?
Th1 N3 C1 N2 95.7(17) . . . . ?
Th1 N3 C1 N1 -83.7(19) . . . . ?
C14 N2 C1 N3 13.1(9) . . . . ?
C4 N2 C1 N3 173.8(6) . . . . ?
C14 N2 C1 N1 -167.4(5) . . . . ?
C4 N2 C1 N1 -6.7(8) . . . . ?
C5 N1 C1 N3 -20.0(9) . . . . ?
C2 N1 C1 N3 167.6(6) . . . . ?
C5 N1 C1 N2 160.5(6) . . . . ?
C2 N1 C1 N2 -11.8(9) . . . . ?
C1 N1 C2 C3 -9.3(10) . . . . ?
C5 N1 C2 C3 177.7(6) . . . . ?
N1 C2 C3 C4 45.3(9) . . . . ?
C2 C3 C4 N2 -61.9(9) . . . . ?
C1 N2 C4 C3 45.8(9) . . . . ?
C14 N2 C4 C3 -151.2(6) . . . . ?
C1 N1 C5 C10 100.6(7) . . . . ?
C2 N1 C5 C10 -86.0(7) . . . . ?
C1 N1 C5 C6 -90.3(8) . . . . ?
C2 N1 C5 C6 83.1(7) . . . . ?
C10 C5 C6 C7 -2.1(10) . . . . ?
N1 C5 C6 C7 -171.0(6) . . . . ?
C10 C5 C6 C11 175.1(6) . . . . ?
N1 C5 C6 C11 6.2(10) . . . . ?
C5 C6 C7 C8 0.2(11) . . . . ?
C11 C6 C7 C8 -177.1(7) . . . . ?
C6 C7 C8 C9 1.1(11) . . . . ?
C6 C7 C8 C12 -179.6(7) . . . . ?
C7 C8 C9 C10 -0.5(12) . . . . ?
C12 C8 C9 C10 -179.8(7) . . . . ?
C8 C9 C10 C5 -1.4(11) . . . . ?
C8 C9 C10 C13 177.0(7) . . . . ?
C6 C5 C10 C9 2.7(10) . . . . ?
N1 C5 C10 C9 171.6(6) . . . . ?
C6 C5 C10 C13 -175.7(6) . . . . ?
N1 C5 C10 C13 -6.8(9) . . . . ?
C1 N2 C14 C15 -116.9(6) . . . . ?
C4 N2 C14 C15 80.4(6) . . . . ?
C1 N2 C14 C19 69.4(6) . . . . ?
C4 N2 C14 C19 -93.3(6) . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
N2 C14 C15 C16 -173.7(5) . . . . ?
C19 C14 C15 C20 172.1(5) . . . . ?
N2 C14 C15 C20 -1.5(6) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C20 C15 C16 C17 -172.6(5) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C21 -177.8(7) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C21 C17 C18 C19 177.8(7) . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C17 C18 C19 C22 175.1(5) . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
N2 C14 C19 C18 173.6(5) . . . . ?
C15 C14 C19 C22 -174.9(6) . . . . ?
N2 C14 C19 C22 -1.3(6) . . . . ?

_refine_diff_density_max         1.431
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.128

####################################################################### 
# 
# 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_Moris703b
_database_code_depnum_ccdc_archive 'CCDC 2226512'
loop_
_audit_author_name
_audit_author_address
'Natalia Fridman'
;Technion, Israel Institute of Technology
Israel
;
_audit_update_record             
;
2022-12-18 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'Moris703b (Hemanta Deka)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H84 N6 Si6 Th, 0.5(C6 H14)'
_chemical_formula_sum            'C44 H91 N6 Si6 Th'
_chemical_formula_weight         1104.80

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'
Th Th -7.2400 8.8979 '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                   20.8858(18)
_cell_length_b                   12.2278(11)
_cell_length_c                   24.084(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.951(2)
_cell_angle_gamma                90
_cell_volume                     5663.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    10035
_cell_measurement_theta_min      1.725
_cell_measurement_theta_max      25.107

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             2284
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    2.792
_shelx_estimated_absorpt_T_min   0.730
_shelx_estimated_absorpt_T_max   0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number            40006
_diffrn_reflns_av_unetI/netI     0.1147
_diffrn_reflns_av_R_equivalents  0.1171
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.725
_diffrn_reflns_theta_max         25.107
_diffrn_reflns_theta_full        25.107
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             10035
_reflns_number_gt                6030
_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 Instrument Service v2010.7.0.0'
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0228P)²] 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         10035
_refine_ls_number_parameters     527
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.0805
_refine_ls_wR_factor_gt          0.0660
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.980
_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
Th1 Th 0.26186(2) 0.38184(2) 0.31737(2) 0.03298(8) Uani 1 1 d . . . . .
Si1 Si 0.14294(12) 0.16963(19) 0.27198(10) 0.0625(7) Uani 1 1 d . . . . .
Si2 Si 0.10995(12) 0.3069(2) 0.35755(11) 0.0684(7) Uani 1 1 d . . . . .
Si3 Si 0.19615(10) 0.64037(17) 0.31598(9) 0.0503(6) Uani 1 1 d . . . . .
Si4 Si 0.32452(10) 0.60847(18) 0.42643(9) 0.0506(5) Uani 1 1 d . . . . .
Si5 Si 0.35502(10) 0.21600(17) 0.44419(9) 0.0474(6) Uani 1 1 d . . . . .
Si6 Si 0.41680(11) 0.21284(17) 0.35380(10) 0.0519(6) Uani 1 1 d . . . . .
N3 N 0.2735(2) 0.4339(4) 0.2335(2) 0.0338(13) Uani 1 1 d . . . . .
N2 N 0.3392(3) 0.5388(4) 0.1896(2) 0.0409(14) Uani 1 1 d . . . . .
N1 N 0.2296(3) 0.4808(4) 0.1291(2) 0.0421(15) Uani 1 1 d . . . . .
N4 N 0.1631(2) 0.2823(4) 0.3186(2) 0.0415(14) Uani 1 1 d . . . . .
N5 N 0.2635(2) 0.5561(4) 0.3599(2) 0.0374(14) Uani 1 1 d . . . . .
N6 N 0.3522(2) 0.2623(4) 0.3754(2) 0.0371(14) Uani 1 1 d . . . . .
C1 C 0.2806(3) 0.4796(5) 0.1877(3) 0.0388(17) Uani 1 1 d . . . . .
C2 C 0.3312(4) 0.6474(5) 0.1605(3) 0.057(2) Uani 1 1 d . . . . .
H2A H 0.3714 0.6932 0.1850 0.069 Uiso 1 1 calc R U . . .
H2B H 0.2889 0.6823 0.1616 0.069 Uiso 1 1 calc R U . . .
C3 C 0.3258(4) 0.6482(7) 0.0969(3) 0.076(3) Uani 1 1 d . . . . .
H3A H 0.3656 0.6073 0.0945 0.091 Uiso 1 1 calc R U . . .
H3B H 0.3288 0.7246 0.0844 0.091 Uiso 1 1 calc R U . . .
C4 C 0.2583(4) 0.5975(6) 0.0537(3) 0.068(2) Uani 1 1 d . . . . .
H4A H 0.2189 0.6456 0.0506 0.082 Uiso 1 1 calc R U . . .
H4B H 0.2595 0.5916 0.0131 0.082 Uiso 1 1 calc R U . . .
C5 C 0.2470(4) 0.4850(6) 0.0748(3) 0.056(2) Uani 1 1 d . . . . .
H5A H 0.2091 0.4488 0.0411 0.067 Uiso 1 1 calc R U . . .
H5B H 0.2898 0.4415 0.0832 0.067 Uiso 1 1 calc R U . . .
C6 C 0.4089(4) 0.5163(6) 0.2321(3) 0.0453(19) Uani 1 1 d . . . . .
C7 C 0.4389(4) 0.5764(6) 0.2847(3) 0.049(2) Uani 1 1 d . . . . .
C8 C 0.5097(5) 0.5633(6) 0.3197(3) 0.061(2) Uani 1 1 d . . . . .
H8 H 0.5301 0.6057 0.3554 0.073 Uiso 1 1 calc R U . . .
C9 C 0.5508(4) 0.4916(8) 0.3046(4) 0.065(2) Uani 1 1 d . . . . .
C10 C 0.5199(4) 0.4293(7) 0.2535(4) 0.070(3) Uani 1 1 d . . . . .
H10 H 0.5474 0.3781 0.2428 0.084 Uiso 1 1 calc R U . . .
C11 C 0.4488(4) 0.4392(6) 0.2165(3) 0.051(2) Uani 1 1 d . . . . .
C12 C 0.3983(4) 0.6581(6) 0.3045(3) 0.066(2) Uani 1 1 d . . . . .
H12A H 0.3867 0.7213 0.2773 0.100 Uiso 1 1 calc R U . . .
H12B H 0.4263 0.6822 0.3457 0.100 Uiso 1 1 calc R U . . .
H12C H 0.3553 0.6241 0.3035 0.100 Uiso 1 1 calc R U . . .
C13 C 0.6279(4) 0.4819(7) 0.3416(4) 0.102(4) Uani 1 1 d . . . . .
H13A H 0.6428 0.5419 0.3709 0.153 Uiso 1 1 calc R U . . .
H13B H 0.6532 0.4857 0.3150 0.153 Uiso 1 1 calc R U . . .
H13C H 0.6376 0.4118 0.3631 0.153 Uiso 1 1 calc R U . . .
C14 C 0.4193(4) 0.3707(6) 0.1603(3) 0.074(2) Uani 1 1 d . . . . .
H14A H 0.3756 0.3372 0.1576 0.112 Uiso 1 1 calc R U . . .
H14B H 0.4526 0.3132 0.1616 0.112 Uiso 1 1 calc R U . . .
H14C H 0.4106 0.4171 0.1249 0.112 Uiso 1 1 calc R U . . .
C15 C 0.1599(4) 0.4429(7) 0.1147(3) 0.0439(19) Uani 1 1 d . . . . .
C16 C 0.1430(5) 0.3342(7) 0.0987(3) 0.057(2) Uani 1 1 d . . . . .
C17 C 0.0724(5) 0.3062(8) 0.0781(4) 0.081(3) Uani 1 1 d . . . . .
H17 H 0.0600 0.2325 0.0665 0.097 Uiso 1 1 calc R U . . .
C18 C 0.0207(5) 0.3770(11) 0.0736(4) 0.088(3) Uani 1 1 d . . . . .
C19 C 0.0399(4) 0.4841(9) 0.0894(3) 0.074(3) Uani 1 1 d . . . . .
H19 H 0.0047 0.5357 0.0864 0.089 Uiso 1 1 calc R U . . .
C20 C 0.1078(4) 0.5196(7) 0.1094(3) 0.055(2) Uani 1 1 d . . . . .
C21 C 0.1988(4) 0.2524(6) 0.1010(3) 0.080(3) Uani 1 1 d . . . . .
H21A H 0.2071 0.2572 0.0637 0.120 Uiso 1 1 calc R U . . .
H21B H 0.1834 0.1783 0.1052 0.120 Uiso 1 1 calc R U . . .
H21C H 0.2420 0.2689 0.1356 0.120 Uiso 1 1 calc R U . . .
C22 C -0.0541(4) 0.3404(9) 0.0518(4) 0.134(5) Uani 1 1 d . . . . .
H22A H -0.0572 0.2626 0.0412 0.201 Uiso 1 1 calc R U . . .
H22B H -0.0822 0.3830 0.0161 0.201 Uiso 1 1 calc R U . . .
H22C H -0.0715 0.3517 0.0837 0.201 Uiso 1 1 calc R U . . .
C23 C 0.1243(4) 0.6392(6) 0.1226(3) 0.078(3) Uani 1 1 d . . . . .
H23A H 0.1681 0.6467 0.1578 0.117 Uiso 1 1 calc R U . . .
H23B H 0.0868 0.6743 0.1308 0.117 Uiso 1 1 calc R U . . .
H23C H 0.1287 0.6742 0.0877 0.117 Uiso 1 1 calc R U . . .
C24 C 0.1333(5) 0.0374(7) 0.3068(4) 0.114(4) Uani 1 1 d . . . . .
H24A H 0.1748 0.0245 0.3435 0.171 Uiso 1 1 calc R U . . .
H24B H 0.1280 -0.0224 0.2782 0.171 Uiso 1 1 calc R U . . .
H24C H 0.0922 0.0406 0.3168 0.171 Uiso 1 1 calc R U . . .
C25 C 0.2153(4) 0.1495(6) 0.2450(3) 0.084(3) Uani 1 1 d . . . . .
H25A H 0.2250 0.2188 0.2293 0.127 Uiso 1 1 calc R U . . .
H25B H 0.2016 0.0943 0.2130 0.127 Uiso 1 1 calc R U . . .
H25C H 0.2572 0.1249 0.2787 0.127 Uiso 1 1 calc R U . . .
C26 C 0.0605(4) 0.1855(8) 0.2032(3) 0.120(4) Uani 1 1 d . . . . .
H26A H 0.0211 0.1600 0.2121 0.179 Uiso 1 1 calc R U . . .
H26B H 0.0636 0.1420 0.1701 0.179 Uiso 1 1 calc R U . . .
H26C H 0.0538 0.2627 0.1914 0.179 Uiso 1 1 calc R U . . .
C27 C 0.0160(4) 0.3164(9) 0.3084(4) 0.139(5) Uani 1 1 d . . . . .
H27A H 0.0099 0.3633 0.2738 0.209 Uiso 1 1 calc R U . . .
H27B H -0.0093 0.3476 0.3314 0.209 Uiso 1 1 calc R U . . .
H27C H -0.0021 0.2432 0.2942 0.209 Uiso 1 1 calc R U . . .
C28 C 0.1313(4) 0.4348(6) 0.4023(4) 0.081(3) Uani 1 1 d . . . . .
H28A H 0.1703 0.4713 0.3971 0.121 Uiso 1 1 calc R U . . .
H28B H 0.1440 0.4175 0.4450 0.121 Uiso 1 1 calc R U . . .
H28C H 0.0907 0.4833 0.3885 0.121 Uiso 1 1 calc R U . . .
C29 C 0.1154(5) 0.1953(7) 0.4143(4) 0.120(4) Uani 1 1 d . . . . .
H29A H 0.0880 0.1319 0.3931 0.181 Uiso 1 1 calc R U . . .
H29B H 0.0969 0.2230 0.4433 0.181 Uiso 1 1 calc R U . . .
H29C H 0.1640 0.1735 0.4358 0.181 Uiso 1 1 calc R U . . .
C30 C 0.1279(3) 0.5529(6) 0.2598(3) 0.059(2) Uani 1 1 d . . . . .
H30A H 0.1486 0.5116 0.2360 0.089 Uiso 1 1 calc R U . . .
H30B H 0.0904 0.5994 0.2329 0.089 Uiso 1 1 calc R U . . .
H30C H 0.1091 0.5019 0.2810 0.089 Uiso 1 1 calc R U . . .
C31 C 0.2222(4) 0.7475(6) 0.2724(3) 0.068(2) Uani 1 1 d . . . . .
H31A H 0.2573 0.7958 0.3006 0.101 Uiso 1 1 calc R U . . .
H31B H 0.1813 0.7906 0.2480 0.101 Uiso 1 1 calc R U . . .
H31C H 0.2415 0.7118 0.2459 0.101 Uiso 1 1 calc R U . . .
C32 C 0.1534(3) 0.7176(6) 0.3592(3) 0.070(2) Uani 1 1 d . . . . .
H32A H 0.1392 0.6664 0.3835 0.105 Uiso 1 1 calc R U . . .
H32B H 0.1125 0.7560 0.3310 0.105 Uiso 1 1 calc R U . . .
H32C H 0.1863 0.7708 0.3857 0.105 Uiso 1 1 calc R U . . .
C33 C 0.2956(4) 0.6006(6) 0.4903(3) 0.077(3) Uani 1 1 d . . . . .
H33A H 0.2583 0.6538 0.4841 0.115 Uiso 1 1 calc R U . . .
H33B H 0.3349 0.6170 0.5281 0.115 Uiso 1 1 calc R U . . .
H33C H 0.2784 0.5268 0.4924 0.115 Uiso 1 1 calc R U . . .
C34 C 0.3454(4) 0.7566(5) 0.4236(3) 0.067(2) Uani 1 1 d . . . . .
H34A H 0.3638 0.7681 0.3923 0.100 Uiso 1 1 calc R U . . .
H34B H 0.3802 0.7792 0.4628 0.100 Uiso 1 1 calc R U . . .
H34C H 0.3031 0.8002 0.4141 0.100 Uiso 1 1 calc R U . . .
C35 C 0.4081(3) 0.5317(6) 0.4477(3) 0.065(2) Uani 1 1 d . . . . .
H35A H 0.3997 0.4536 0.4509 0.098 Uiso 1 1 calc R U . . .
H35B H 0.4414 0.5585 0.4866 0.098 Uiso 1 1 calc R U . . .
H35C H 0.4271 0.5428 0.4168 0.098 Uiso 1 1 calc R U . . .
C39 C 0.4394(4) 0.0651(6) 0.3732(4) 0.095(3) Uani 1 1 d . . . . .
H39A H 0.4597 0.0565 0.4171 0.143 Uiso 1 1 calc R U . . .
H39B H 0.4730 0.0413 0.3565 0.143 Uiso 1 1 calc R U . . .
H39C H 0.3972 0.0205 0.3561 0.143 Uiso 1 1 calc R U . . .
C40 C 0.4984(3) 0.2935(7) 0.3876(3) 0.080(3) Uani 1 1 d . . . . .
H40A H 0.4878 0.3715 0.3797 0.120 Uiso 1 1 calc R U . . .
H40B H 0.5311 0.2706 0.3698 0.120 Uiso 1 1 calc R U . . .
H40C H 0.5191 0.2810 0.4313 0.120 Uiso 1 1 calc R U . . .
C41 C 0.3897(3) 0.2186(6) 0.2705(3) 0.062(2) Uani 1 1 d . . . . .
H41A H 0.3552 0.1614 0.2516 0.093 Uiso 1 1 calc R U . . .
H41B H 0.4303 0.2070 0.2604 0.093 Uiso 1 1 calc R U . . .
H41C H 0.3694 0.2904 0.2557 0.093 Uiso 1 1 calc R U . . .
C42 C 0.3195(4) 0.0757(6) 0.4408(4) 0.085(3) Uani 1 1 d . . . . .
H42A H 0.2723 0.0726 0.4095 0.127 Uiso 1 1 calc R U . . .
H42B H 0.3181 0.0571 0.4799 0.127 Uiso 1 1 calc R U . . .
H42C H 0.3492 0.0234 0.4312 0.127 Uiso 1 1 calc R U . . .
C43 C 0.3011(4) 0.3049(6) 0.4717(3) 0.072(2) Uani 1 1 d . . . . .
H43A H 0.3276 0.3705 0.4907 0.108 Uiso 1 1 calc R U . . .
H43B H 0.2888 0.2647 0.5013 0.108 Uiso 1 1 calc R U . . .
H43C H 0.2587 0.3264 0.4377 0.108 Uiso 1 1 calc R U . . .
C44 C 0.4434(3) 0.2190(7) 0.5065(3) 0.083(3) Uani 1 1 d . . . . .
H44A H 0.4734 0.1652 0.4983 0.124 Uiso 1 1 calc R U . . .
H44B H 0.4396 0.2012 0.5448 0.124 Uiso 1 1 calc R U . . .
H44C H 0.4635 0.2922 0.5090 0.124 Uiso 1 1 calc R U . . .
C36 C 0.03798(18) 0.9914(13) 0.0073(6) 0.255(8) Uani 1 1 d D . . . .
H36A H 0.0585 1.0630 0.0042 0.306 Uiso 1 1 calc R U . . .
H36B H 0.0423 0.9433 -0.0241 0.306 Uiso 1 1 calc R U . . .
C37 C 0.0810(8) 0.9431(11) 0.0676(6) 0.255(8) Uani 1 1 d . . . . .
H37A H 0.0795 0.9932 0.0994 0.306 Uiso 1 1 calc R U . . .
H37B H 0.0596 0.8732 0.0720 0.306 Uiso 1 1 calc R U . . .
C38 C 0.1543(9) 0.9227(11) 0.0779(7) 0.255(8) Uani 1 1 d . . . . .
H38A H 0.1566 0.8721 0.0472 0.382 Uiso 1 1 calc R U . . .
H38B H 0.1783 0.8905 0.1180 0.382 Uiso 1 1 calc R U . . .
H38C H 0.1767 0.9919 0.0754 0.382 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
Th1 N3 2.220(5) . ?
Th1 N5 2.358(5) . ?
Th1 N6 2.366(5) . ?
Th1 N4 2.406(5) . ?
Si1 N4 1.722(5) . ?
Si1 C24 1.868(8) . ?
Si1 C26 1.876(7) . ?
Si1 C25 1.881(7) . ?
Si2 N4 1.737(6) . ?
Si2 C28 1.853(8) . ?
Si2 C27 1.857(8) . ?
Si2 C29 1.904(8) . ?
Si3 N5 1.732(5) . ?
Si3 C32 1.870(7) . ?
Si3 C30 1.872(6) . ?
Si3 C31 1.887(7) . ?
Si4 N5 1.735(5) . ?
Si4 C33 1.862(7) . ?
Si4 C35 1.870(7) . ?
Si4 C34 1.871(7) . ?
Si5 N6 1.730(5) . ?
Si5 C42 1.859(7) . ?
Si5 C43 1.863(7) . ?
Si5 C44 1.871(6) . ?
Si6 N6 1.733(5) . ?
Si6 C40 1.859(7) . ?
Si6 C41 1.860(6) . ?
Si6 C39 1.879(7) . ?
N3 C1 1.294(8) . ?
N2 C1 1.409(8) . ?
N2 C6 1.443(8) . ?
N2 C2 1.479(7) . ?
N1 C1 1.399(7) . ?
N1 C15 1.437(8) . ?
N1 C5 1.489(8) . ?
C2 C3 1.493(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.521(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.516(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.384(9) . ?
C6 C11 1.401(9) . ?
C7 C8 1.397(9) . ?
C7 C12 1.505(9) . ?
C8 C9 1.372(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(10) . ?
C9 C13 1.512(9) . ?
C10 C11 1.408(9) . ?
C10 H10 0.9500 . ?
C11 C14 1.506(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.390(9) . ?
C15 C20 1.404(9) . ?
C16 C17 1.401(10) . ?
C16 C21 1.521(9) . ?
C17 C18 1.356(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(12) . ?
C18 C22 1.509(10) . ?
C19 C20 1.378(10) . ?
C19 H19 0.9500 . ?
C20 C23 1.507(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C36 C36 1.4999(10) 3_575 ?
C36 C37 1.5000(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.473(17) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
N3 Th1 N5 98.48(18) . . ?
N3 Th1 N6 111.68(17) . . ?
N5 Th1 N6 115.36(16) . . ?
N3 Th1 N4 123.71(17) . . ?
N5 Th1 N4 108.65(17) . . ?
N6 Th1 N4 99.83(17) . . ?
N4 Si1 C24 116.2(3) . . ?
N4 Si1 C26 113.6(4) . . ?
C24 Si1 C26 105.3(4) . . ?
N4 Si1 C25 107.7(3) . . ?
C24 Si1 C25 106.4(4) . . ?
C26 Si1 C25 107.0(4) . . ?
N4 Si2 C28 113.7(3) . . ?
N4 Si2 C27 113.9(4) . . ?
C28 Si2 C27 105.8(4) . . ?
N4 Si2 C29 113.1(4) . . ?
C28 Si2 C29 104.7(4) . . ?
C27 Si2 C29 104.7(5) . . ?
N5 Si3 C32 114.3(3) . . ?
N5 Si3 C30 108.0(3) . . ?
C32 Si3 C30 107.3(3) . . ?
N5 Si3 C31 114.2(3) . . ?
C32 Si3 C31 105.2(3) . . ?
C30 Si3 C31 107.3(3) . . ?
N5 Si4 C33 112.8(3) . . ?
N5 Si4 C35 109.8(3) . . ?
C33 Si4 C35 108.5(3) . . ?
N5 Si4 C34 114.9(3) . . ?
C33 Si4 C34 103.6(3) . . ?
C35 Si4 C34 106.9(3) . . ?
N6 Si5 C42 113.4(3) . . ?
N6 Si5 C43 110.5(3) . . ?
C42 Si5 C43 105.5(4) . . ?
N6 Si5 C44 114.6(3) . . ?
C42 Si5 C44 107.8(4) . . ?
C43 Si5 C44 104.3(4) . . ?
N6 Si6 C40 111.7(3) . . ?
N6 Si6 C41 111.4(3) . . ?
C40 Si6 C41 107.1(3) . . ?
N6 Si6 C39 114.2(3) . . ?
C40 Si6 C39 107.6(4) . . ?
C41 Si6 C39 104.2(4) . . ?
C1 N3 Th1 171.1(5) . . ?
C1 N2 C6 123.2(5) . . ?
C1 N2 C2 120.6(5) . . ?
C6 N2 C2 113.9(5) . . ?
C1 N1 C15 122.7(6) . . ?
C1 N1 C5 122.5(6) . . ?
C15 N1 C5 111.9(5) . . ?
Si1 N4 Si2 116.5(3) . . ?
Si1 N4 Th1 112.9(3) . . ?
Si2 N4 Th1 130.6(3) . . ?
Si3 N5 Si4 118.3(3) . . ?
Si3 N5 Th1 113.7(2) . . ?
Si4 N5 Th1 128.0(2) . . ?
Si5 N6 Si6 115.7(3) . . ?
Si5 N6 Th1 119.3(3) . . ?
Si6 N6 Th1 125.0(3) . . ?
N3 C1 N1 124.7(6) . . ?
N3 C1 N2 125.6(6) . . ?
N1 C1 N2 109.7(6) . . ?
N2 C2 C3 116.1(6) . . ?
N2 C2 H2A 108.3 . . ?
C3 C2 H2A 108.3 . . ?
N2 C2 H2B 108.3 . . ?
C3 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C2 C3 C4 112.2(6) . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C3 111.4(6) . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
N1 C5 C4 116.7(6) . . ?
N1 C5 H5A 108.1 . . ?
C4 C5 H5A 108.1 . . ?
N1 C5 H5B 108.1 . . ?
C4 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
C7 C6 C11 119.9(7) . . ?
C7 C6 N2 121.3(7) . . ?
C11 C6 N2 118.5(7) . . ?
C6 C7 C8 119.1(7) . . ?
C6 C7 C12 122.3(7) . . ?
C8 C7 C12 118.6(7) . . ?
C9 C8 C7 122.5(8) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C8 C9 C10 117.9(8) . . ?
C8 C9 C13 121.8(9) . . ?
C10 C9 C13 120.3(9) . . ?
C9 C10 C11 121.9(8) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C6 C11 C10 118.6(8) . . ?
C6 C11 C14 122.6(7) . . ?
C10 C11 C14 118.7(7) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 120.7(7) . . ?
C16 C15 N1 119.9(8) . . ?
C20 C15 N1 118.9(7) . . ?
C15 C16 C17 116.7(8) . . ?
C15 C16 C21 120.7(8) . . ?
C17 C16 C21 122.5(8) . . ?
C18 C17 C16 124.6(9) . . ?
C18 C17 H17 117.7 . . ?
C16 C17 H17 117.7 . . ?
C17 C18 C19 116.6(9) . . ?
C17 C18 C22 121.5(12) . . ?
C19 C18 C22 121.9(11) . . ?
C18 C19 C20 123.0(9) . . ?
C18 C19 H19 118.5 . . ?
C20 C19 H19 118.5 . . ?
C19 C20 C15 118.4(8) . . ?
C19 C20 C23 120.0(8) . . ?
C15 C20 C23 121.6(7) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si3 C32 H32A 109.5 . . ?
Si3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si4 C33 H33A 109.5 . . ?
Si4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C34 H34A 109.5 . . ?
Si4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si4 C35 H35A 109.5 . . ?
Si4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si6 C39 H39A 109.5 . . ?
Si6 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si6 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si6 C40 H40A 109.5 . . ?
Si6 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si6 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si6 C41 H41A 109.5 . . ?
Si6 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si6 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si5 C42 H42A 109.5 . . ?
Si5 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si5 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si5 C43 H43A 109.5 . . ?
Si5 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si5 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si5 C44 H44A 109.5 . . ?
Si5 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si5 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C36 C36 C37 117.5(14) 3_575 . ?
C36 C36 H36A 107.9 3_575 . ?
C37 C36 H36A 107.9 . . ?
C36 C36 H36B 107.9 3_575 . ?
C37 C36 H36B 107.9 . . ?
H36A C36 H36B 107.2 . . ?
C38 C37 C36 114.8(11) . . ?
C38 C37 H37A 108.6 . . ?
C36 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
C36 C37 H37B 108.6 . . ?
H37A C37 H37B 107.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
C24 Si1 N4 Si2 -52.2(5) . . . . ?
C26 Si1 N4 Si2 70.2(4) . . . . ?
C25 Si1 N4 Si2 -171.5(4) . . . . ?
C24 Si1 N4 Th1 128.5(4) . . . . ?
C26 Si1 N4 Th1 -109.2(4) . . . . ?
C25 Si1 N4 Th1 9.2(4) . . . . ?
C28 Si2 N4 Si1 -175.9(3) . . . . ?
C27 Si2 N4 Si1 -54.5(5) . . . . ?
C29 Si2 N4 Si1 64.9(5) . . . . ?
C28 Si2 N4 Th1 3.3(5) . . . . ?
C27 Si2 N4 Th1 124.7(4) . . . . ?
C29 Si2 N4 Th1 -115.9(4) . . . . ?
C32 Si3 N5 Si4 -46.0(5) . . . . ?
C30 Si3 N5 Si4 -165.3(4) . . . . ?
C31 Si3 N5 Si4 75.3(4) . . . . ?
C32 Si3 N5 Th1 136.3(3) . . . . ?
C30 Si3 N5 Th1 16.9(4) . . . . ?
C31 Si3 N5 Th1 -102.4(3) . . . . ?
C33 Si4 N5 Si3 83.2(4) . . . . ?
C35 Si4 N5 Si3 -155.7(4) . . . . ?
C34 Si4 N5 Si3 -35.3(5) . . . . ?
C33 Si4 N5 Th1 -99.4(4) . . . . ?
C35 Si4 N5 Th1 21.6(5) . . . . ?
C34 Si4 N5 Th1 142.1(4) . . . . ?
C42 Si5 N6 Si6 -78.6(4) . . . . ?
C43 Si5 N6 Si6 163.1(3) . . . . ?
C44 Si5 N6 Si6 45.7(4) . . . . ?
C42 Si5 N6 Th1 99.9(4) . . . . ?
C43 Si5 N6 Th1 -18.4(4) . . . . ?
C44 Si5 N6 Th1 -135.8(3) . . . . ?
C40 Si6 N6 Si5 -83.9(4) . . . . ?
C41 Si6 N6 Si5 156.4(3) . . . . ?
C39 Si6 N6 Si5 38.6(5) . . . . ?
C40 Si6 N6 Th1 97.8(4) . . . . ?
C41 Si6 N6 Th1 -22.0(4) . . . . ?
C39 Si6 N6 Th1 -139.8(4) . . . . ?
C15 N1 C1 N3 8.3(10) . . . . ?
C5 N1 C1 N3 -150.8(6) . . . . ?
C15 N1 C1 N2 -169.6(6) . . . . ?
C5 N1 C1 N2 31.4(8) . . . . ?
C6 N2 C1 N3 30.2(10) . . . . ?
C2 N2 C1 N3 -131.5(7) . . . . ?
C6 N2 C1 N1 -151.9(6) . . . . ?
C2 N2 C1 N1 46.4(8) . . . . ?
C1 N2 C2 C3 -92.3(8) . . . . ?
C6 N2 C2 C3 104.4(7) . . . . ?
N2 C2 C3 C4 68.5(8) . . . . ?
C2 C3 C4 C5 -52.2(9) . . . . ?
C1 N1 C5 C4 -86.2(8) . . . . ?
C15 N1 C5 C4 112.7(7) . . . . ?
C3 C4 C5 N1 71.0(8) . . . . ?
C1 N2 C6 C7 -97.6(8) . . . . ?
C2 N2 C6 C7 65.2(8) . . . . ?
C1 N2 C6 C11 88.7(8) . . . . ?
C2 N2 C6 C11 -108.4(7) . . . . ?
C11 C6 C7 C8 3.5(10) . . . . ?
N2 C6 C7 C8 -170.1(6) . . . . ?
C11 C6 C7 C12 -178.4(6) . . . . ?
N2 C6 C7 C12 8.1(10) . . . . ?
C6 C7 C8 C9 -1.1(11) . . . . ?
C12 C7 C8 C9 -179.3(7) . . . . ?
C7 C8 C9 C10 -1.3(12) . . . . ?
C7 C8 C9 C13 177.4(7) . . . . ?
C8 C9 C10 C11 1.3(12) . . . . ?
C13 C9 C10 C11 -177.5(7) . . . . ?
C7 C6 C11 C10 -3.5(10) . . . . ?
N2 C6 C11 C10 170.3(6) . . . . ?
C7 C6 C11 C14 179.7(6) . . . . ?
N2 C6 C11 C14 -6.6(10) . . . . ?
C9 C10 C11 C6 1.1(11) . . . . ?
C9 C10 C11 C14 178.0(7) . . . . ?
C1 N1 C15 C16 -90.9(8) . . . . ?
C5 N1 C15 C16 70.1(8) . . . . ?
C1 N1 C15 C20 97.5(8) . . . . ?
C5 N1 C15 C20 -101.5(7) . . . . ?
C20 C15 C16 C17 -0.8(11) . . . . ?
N1 C15 C16 C17 -172.3(6) . . . . ?
C20 C15 C16 C21 176.4(6) . . . . ?
N1 C15 C16 C21 4.9(11) . . . . ?
C15 C16 C17 C18 -0.8(13) . . . . ?
C21 C16 C17 C18 -178.0(8) . . . . ?
C16 C17 C18 C19 1.5(14) . . . . ?
C16 C17 C18 C22 -179.2(7) . . . . ?
C17 C18 C19 C20 -0.5(13) . . . . ?
C22 C18 C19 C20 -179.9(7) . . . . ?
C18 C19 C20 C15 -1.0(12) . . . . ?
C18 C19 C20 C23 176.7(8) . . . . ?
C16 C15 C20 C19 1.7(11) . . . . ?
N1 C15 C20 C19 173.2(6) . . . . ?
C16 C15 C20 C23 -175.9(7) . . . . ?
N1 C15 C20 C23 -4.4(10) . . . . ?
C36 C36 C37 C38 176.8(14) 3_575 . . . ?

_refine_diff_density_max         1.245
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.121

