# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data_20210727_trapentmsthn3_kc8_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2468529'
loop_
_audit_author_name
_audit_author_address
'Yifei He'
;Ningxia University
China
;
_audit_update_record             
;
2025-10-18 deposited with the CCDC.	2025-12-10 downloaded from the CCDC.
;
_audit_creation_date             2025-10-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H90 N8 O Si6 Th2, 2(C7 H8)'
_chemical_formula_sum            'C74 H107 N9 O0.50 Si6 Th2'
_chemical_formula_weight         1763.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.0299(8)
_cell_length_b                   11.9320(6)
_cell_length_c                   22.0434(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.794(2)
_cell_angle_gamma                90
_cell_volume                     3939.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.484
_cell_measurement_theta_min      2.937
_shelx_estimated_absorpt_T_max   0.696
_shelx_estimated_absorpt_T_min   0.631
_exptl_absorpt_coefficient_mu    3.908
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0763 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.8995.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1019
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            73838
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         2.790
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE X-ray CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7167
_reflns_number_total             9048
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.186
_refine_diff_density_min         -1.801
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         9048
_refine_ls_number_restraints     415
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0179P)²+7.0843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0645
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C21(H21A,H21B), C11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C26(H26), C13(H13), C23(H23), C24(H24), C7(H7), C15(H15), C5(H5),
 C4(H4), C6(H6), C14(H14), C25(H25), C32(H32), C34(H34), C35(H35), C33(H33),
 C36(H36)
3.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C29(H29A,H29B,
 H29C), C28(H28A,H28B,H28C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C8(H8A,H8B,
 H8C), C30(H30A,H30B,H30C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.36310(2) 0.45272(2) 0.45602(2) 0.01785(4) Uani 1 1 d . . . . .
C1 C 0.1254(3) 0.4151(4) 0.4417(2) 0.0248(9) Uani 1 1 d . . . . .
H1A H 0.133564 0.358141 0.474326 0.030 Uiso 1 1 calc R U . . .
H1B H 0.066169 0.402469 0.419659 0.030 Uiso 1 1 calc R U . . .
N4 N 0.1953(2) 0.3984(3) 0.39862(15) 0.0212(7) Uani 1 1 d . . . . .
Si2 Si 0.33778(9) 0.72436(10) 0.37884(6) 0.0257(3) Uani 1 1 d . . . . .
O1 O 0.500000 0.500000 0.500000 0.0571(16) Uani 1 2 d S . P . .
C21 C 0.1922(3) 0.2792(3) 0.3781(2) 0.0263(10) Uani 1 1 d . . . . .
H21A H 0.233423 0.269287 0.345772 0.032 Uiso 1 1 calc R U . . .
H21B H 0.131110 0.261656 0.360364 0.032 Uiso 1 1 calc R U . . .
Si3 Si 0.44574(9) 0.20139(10) 0.38455(6) 0.0269(3) Uani 1 1 d . . . . .
C11 C 0.1752(3) 0.4709(4) 0.34386(19) 0.0251(9) Uani 1 1 d . . . . .
H11A H 0.165605 0.548934 0.357159 0.030 Uiso 1 1 calc R U . . .
H11B H 0.119325 0.444732 0.321278 0.030 Uiso 1 1 calc R U . . .
Si1 Si 0.27330(9) 0.41905(10) 0.60162(6) 0.0259(3) Uani 1 1 d . . . . .
C12 C 0.2497(3) 0.4689(4) 0.30209(19) 0.0243(9) Uani 1 1 d . . . . .
N3 N 0.3735(2) 0.2620(3) 0.43293(16) 0.0227(8) Uani 1 1 d . . . . .
C27 C 0.3064(3) 0.1908(3) 0.4541(2) 0.0262(9) Uani 1 1 d . . . . .
C16 C 0.3981(3) 0.5209(4) 0.2783(2) 0.0304(11) Uani 1 1 d . . . . .
H16 H 0.453301 0.557520 0.288876 0.037 Uiso 1 1 calc R U . . .
N2 N 0.3443(2) 0.5798(3) 0.37588(15) 0.0219(8) Uani 1 1 d . . . . .
C17 C 0.3305(3) 0.5244(3) 0.31867(18) 0.0229(9) Uani 1 1 d . . . . .
N1 N 0.2667(2) 0.4855(3) 0.53159(16) 0.0224(8) Uani 1 1 d . . . . .
C26 C 0.3272(3) 0.1119(4) 0.5004(2) 0.0319(11) Uani 1 1 d . . . . .
H26 H 0.386786 0.106954 0.518297 0.038 Uiso 1 1 calc R U . . .
C13 C 0.2381(4) 0.4149(4) 0.2456(2) 0.0348(11) Uani 1 1 d . . . . .
H13 H 0.183026 0.378590 0.234030 0.042 Uiso 1 1 calc R U . . .
C2 C 0.1263(3) 0.5292(4) 0.47037(19) 0.0243(9) Uani 1 1 d . . . . .
C22 C 0.2175(3) 0.1977(4) 0.4291(2) 0.0266(10) Uani 1 1 d . . . . .
C20 C 0.2205(3) 0.7772(4) 0.3669(2) 0.0384(12) Uani 1 1 d . . . . .
H20A H 0.194088 0.753130 0.326864 0.058 Uiso 1 1 calc R U . . .
H20B H 0.220518 0.859279 0.368951 0.058 Uiso 1 1 calc R U . . .
H20C H 0.185323 0.746996 0.398643 0.058 Uiso 1 1 calc R U . . .
C19 C 0.3820(3) 0.7647(4) 0.4575(2) 0.0389(12) Uani 1 1 d . . . . .
H19A H 0.353358 0.718777 0.487180 0.058 Uiso 1 1 calc R U . . .
H19B H 0.369180 0.843997 0.464401 0.058 Uiso 1 1 calc R U . . .
H19C H 0.446697 0.752491 0.462238 0.058 Uiso 1 1 calc R U . . .
C23 C 0.1533(3) 0.1264(4) 0.4499(2) 0.0357(11) Uani 1 1 d . . . . .
H23 H 0.093344 0.131649 0.432774 0.043 Uiso 1 1 calc R U . . .
C24 C 0.1752(4) 0.0481(4) 0.4951(3) 0.0472(13) Uani 1 1 d . . . . .
H24 H 0.130800 -0.000532 0.508559 0.057 Uiso 1 1 calc R U . . .
C7 C 0.0568(3) 0.6040(4) 0.4547(2) 0.0320(10) Uani 1 1 d . . . . .
H7 H 0.011516 0.583590 0.424093 0.038 Uiso 1 1 calc R U . . .
C18 C 0.4017(4) 0.7955(4) 0.3208(2) 0.0405(13) Uani 1 1 d . . . . .
H18A H 0.465210 0.777011 0.328176 0.061 Uiso 1 1 calc R U . . .
H18B H 0.393837 0.876819 0.323702 0.061 Uiso 1 1 calc R U . . .
H18C H 0.379608 0.770075 0.280012 0.061 Uiso 1 1 calc R U . . .
C15 C 0.3853(4) 0.4649(4) 0.2234(2) 0.0406(12) Uani 1 1 d . . . . .
H15 H 0.432247 0.461894 0.197201 0.049 Uiso 1 1 calc R U . . .
C29 C 0.5031(4) 0.0740(4) 0.4176(2) 0.0368(12) Uani 1 1 d . . . . .
H29A H 0.528071 0.090121 0.459183 0.055 Uiso 1 1 calc R U . . .
H29B H 0.551363 0.052516 0.392644 0.055 Uiso 1 1 calc R U . . .
H29C H 0.460104 0.012385 0.418331 0.055 Uiso 1 1 calc R U . . .
C28 C 0.3867(4) 0.1581(4) 0.3105(2) 0.0415(13) Uani 1 1 d . . . . .
H28A H 0.336625 0.108873 0.318090 0.062 Uiso 1 1 calc R U . . .
H28B H 0.428319 0.117827 0.286360 0.062 Uiso 1 1 calc R U . . .
H28C H 0.364243 0.224674 0.288210 0.062 Uiso 1 1 calc R U . . .
C5 C 0.1184(3) 0.7368(4) 0.5272(2) 0.0349(11) Uani 1 1 d . . . . .
H5 H 0.115462 0.807166 0.547131 0.042 Uiso 1 1 calc R U . . .
C4 C 0.1889(3) 0.6651(4) 0.5430(2) 0.0301(10) Uani 1 1 d . . . . .
H4 H 0.234262 0.687468 0.573136 0.036 Uiso 1 1 calc R U . . .
C6 C 0.0524(3) 0.7075(4) 0.4829(2) 0.0367(11) Uani 1 1 d . . . . .
H6 H 0.004598 0.757396 0.471883 0.044 Uiso 1 1 calc R U . . .
C3 C 0.1944(3) 0.5596(4) 0.51513(18) 0.0235(9) Uani 1 1 d . . . . .
C14 C 0.3053(4) 0.4134(4) 0.2064(2) 0.0419(13) Uani 1 1 d . . . . .
H14 H 0.296240 0.377034 0.168044 0.050 Uiso 1 1 calc R U . . .
C9 C 0.1841(3) 0.3111(4) 0.6049(2) 0.0358(12) Uani 1 1 d . . . . .
H9A H 0.125429 0.346678 0.597255 0.054 Uiso 1 1 calc R U . . .
H9B H 0.188606 0.276060 0.645205 0.054 Uiso 1 1 calc R U . . .
H9C H 0.191268 0.253779 0.573789 0.054 Uiso 1 1 calc R U . . .
C25 C 0.2630(4) 0.0414(4) 0.5204(2) 0.0437(12) Uani 1 1 d . . . . .
H25 H 0.278728 -0.011674 0.551583 0.052 Uiso 1 1 calc R U . . .
C10 C 0.2640(4) 0.5140(4) 0.6680(2) 0.0395(13) Uani 1 1 d . . . . .
H10A H 0.309972 0.572285 0.668020 0.059 Uiso 1 1 calc R U . . .
H10B H 0.272325 0.470662 0.705755 0.059 Uiso 1 1 calc R U . . .
H10C H 0.204824 0.549058 0.664943 0.059 Uiso 1 1 calc R U . . .
C32 C 0.0557(6) 0.5265(7) 0.1615(4) 0.0876(17) Uani 1 1 d . U . . .
H32 H 0.094139 0.498750 0.132890 0.105 Uiso 1 1 calc R U . . .
C8 C 0.3845(3) 0.3477(4) 0.6100(2) 0.0355(11) Uani 1 1 d . . . . .
H8A H 0.389941 0.297364 0.575397 0.053 Uiso 1 1 calc R U . . .
H8B H 0.389899 0.304380 0.647895 0.053 Uiso 1 1 calc R U . . .
H8C H 0.432051 0.404147 0.611130 0.053 Uiso 1 1 calc R U . . .
C31 C 0.0816(5) 0.6219(7) 0.1927(3) 0.0783(16) Uani 1 1 d . U . . .
C30 C 0.5310(3) 0.3090(4) 0.3697(2) 0.0405(12) Uani 1 1 d . . . . .
H30A H 0.501441 0.374560 0.350227 0.061 Uiso 1 1 calc R U . . .
H30B H 0.573277 0.277624 0.342694 0.061 Uiso 1 1 calc R U . . .
H30C H 0.563204 0.331586 0.408231 0.061 Uiso 1 1 calc R U . . .
C34 C -0.0708(6) 0.5117(7) 0.2110(4) 0.0834(17) Uani 1 1 d . U . . .
H34 H -0.123788 0.470794 0.216376 0.100 Uiso 1 1 calc R U . . .
C37 C 0.1713(7) 0.6780(9) 0.1868(5) 0.143(4) Uani 1 1 d . . . . .
H37A H 0.200215 0.643661 0.153178 0.215 Uiso 1 1 calc R U . . .
H37B H 0.209283 0.668530 0.224768 0.215 Uiso 1 1 calc R U . . .
H37C H 0.162078 0.758110 0.178596 0.215 Uiso 1 1 calc R U . . .
C35 C -0.0543(6) 0.6059(7) 0.2468(4) 0.0853(17) Uani 1 1 d . U . . .
H35 H -0.093462 0.628806 0.276193 0.102 Uiso 1 1 calc R U . . .
C33 C -0.0162(6) 0.4720(8) 0.1679(4) 0.0900(17) Uani 1 1 d . U . . .
H33 H -0.031579 0.407219 0.144205 0.108 Uiso 1 1 calc R U . . .
C36 C 0.0264(6) 0.6678(7) 0.2368(4) 0.0897(17) Uani 1 1 d . U . . .
H36 H 0.041962 0.734978 0.258245 0.108 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 N4 2.801(3) . ?
Th1 O1 2.27129(19) . ?
Th1 N3 2.340(3) . ?
Th1 N2 2.327(3) . ?
Th1 N1 2.331(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 N4 1.487(5) . ?
C1 C2 1.500(6) . ?
N4 C21 1.493(5) . ?
N4 C11 1.495(5) . ?
Si2 N2 1.729(4) . ?
Si2 C20 1.871(5) . ?
Si2 C19 1.868(5) . ?
Si2 C18 1.867(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.510(6) . ?
Si3 N3 1.741(4) . ?
Si3 C29 1.866(5) . ?
Si3 C28 1.864(5) . ?
Si3 C30 1.863(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.508(6) . ?
Si1 N1 1.731(4) . ?
Si1 C9 1.865(5) . ?
Si1 C10 1.864(5) . ?
Si1 C8 1.871(5) . ?
C12 C17 1.405(6) . ?
C12 C13 1.399(6) . ?
N3 C27 1.427(6) . ?
C27 C26 1.404(6) . ?
C27 C22 1.404(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.406(6) . ?
C16 C15 1.381(6) . ?
N2 C17 1.424(5) . ?
N1 C3 1.423(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.380(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(7) . ?
C2 C7 1.395(6) . ?
C2 C3 1.409(6) . ?
C22 C23 1.391(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.385(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(8) . ?
C7 H7 0.9500 . ?
C7 C6 1.386(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C14 1.374(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C4 1.384(6) . ?
C5 C6 1.377(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.406(6) . ?
C6 H6 0.9500 . ?
C14 H14 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C25 H25 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C31 1.369(11) . ?
C32 C33 1.280(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C31 C37 1.521(11) . ?
C31 C36 1.437(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.384(11) . ?
C34 C33 1.390(11) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C36 1.453(11) . ?
C33 H33 0.9500 . ?
C36 H36 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
O1 Th1 N4 178.22(7) . . ?
O1 Th1 N3 105.05(9) . . ?
O1 Th1 N2 102.15(9) . . ?
O1 Th1 N1 104.39(9) . . ?
N3 Th1 N4 75.58(11) . . ?
N2 Th1 N4 76.12(11) . . ?
N2 Th1 N3 118.33(12) . . ?
N2 Th1 N1 112.93(12) . . ?
N1 Th1 N4 76.80(11) . . ?
N1 Th1 N3 112.08(12) . . ?
H1A C1 H1B 107.6 . . ?
N4 C1 H1A 108.7 . . ?
N4 C1 H1B 108.7 . . ?
N4 C1 C2 114.1(3) . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
C1 N4 Th1 109.7(2) . . ?
C1 N4 C21 108.4(3) . . ?
C1 N4 C11 109.4(3) . . ?
C21 N4 Th1 111.2(2) . . ?
C21 N4 C11 107.9(3) . . ?
C11 N4 Th1 110.2(2) . . ?
N2 Si2 C20 112.8(2) . . ?
N2 Si2 C19 106.0(2) . . ?
N2 Si2 C18 113.2(2) . . ?
C19 Si2 C20 107.6(2) . . ?
C18 Si2 C20 106.4(2) . . ?
C18 Si2 C19 110.8(2) . . ?
Th1 O1 Th1 180.0 . 3_666 ?
N4 C21 H21A 109.0 . . ?
N4 C21 H21B 109.0 . . ?
N4 C21 C22 112.9(3) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
N3 Si3 C29 113.0(2) . . ?
N3 Si3 C28 112.1(2) . . ?
N3 Si3 C30 107.1(2) . . ?
C28 Si3 C29 106.6(2) . . ?
C30 Si3 C29 109.2(2) . . ?
C30 Si3 C28 108.7(2) . . ?
N4 C11 H11A 109.2 . . ?
N4 C11 H11B 109.2 . . ?
N4 C11 C12 111.9(3) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
N1 Si1 C9 111.3(2) . . ?
N1 Si1 C10 114.7(2) . . ?
N1 Si1 C8 106.3(2) . . ?
C9 Si1 C8 108.8(2) . . ?
C10 Si1 C9 106.8(2) . . ?
C10 Si1 C8 108.9(2) . . ?
C17 C12 C11 120.2(4) . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 C17 119.3(4) . . ?
Si3 N3 Th1 126.41(19) . . ?
C27 N3 Th1 116.5(3) . . ?
C27 N3 Si3 116.6(3) . . ?
C26 C27 N3 121.1(4) . . ?
C26 C27 C22 118.1(4) . . ?
C22 C27 N3 120.8(4) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 120.9(5) . . ?
Si2 N2 Th1 128.68(18) . . ?
C17 N2 Th1 111.7(2) . . ?
C17 N2 Si2 119.5(3) . . ?
C12 C17 C16 118.4(4) . . ?
C12 C17 N2 120.5(4) . . ?
C16 C17 N2 121.0(4) . . ?
Si1 N1 Th1 124.56(18) . . ?
C3 N1 Th1 115.4(2) . . ?
C3 N1 Si1 119.9(3) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 C27 121.4(5) . . ?
C25 C26 H26 119.3 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(5) . . ?
C14 C13 H13 119.4 . . ?
C7 C2 C1 119.8(4) . . ?
C7 C2 C3 119.6(4) . . ?
C3 C2 C1 120.5(4) . . ?
C27 C22 C21 120.1(4) . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 C27 119.9(4) . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.3(5) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.1(5) . . ?
C25 C24 H24 120.4 . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.4(5) . . ?
C6 C7 H7 119.3 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C15 H15 119.7 . . ?
C14 C15 C16 120.7(5) . . ?
C14 C15 H15 119.7 . . ?
Si3 C29 H29A 109.5 . . ?
Si3 C29 H29B 109.5 . . ?
Si3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si3 C28 H28A 109.5 . . ?
Si3 C28 H28B 109.5 . . ?
Si3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C6 C5 C4 120.8(5) . . ?
C5 C4 H4 119.5 . . ?
C5 C4 C3 121.1(5) . . ?
C3 C4 H4 119.5 . . ?
C7 C6 H6 120.5 . . ?
C5 C6 C7 119.1(5) . . ?
C5 C6 H6 120.5 . . ?
C2 C3 N1 120.9(4) . . ?
C4 C3 N1 121.1(4) . . ?
C4 C3 C2 118.0(4) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(5) . . ?
C15 C14 H14 120.3 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C26 C25 C24 120.1(5) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C31 C32 H32 117.5 . . ?
C33 C32 H32 117.5 . . ?
C33 C32 C31 125.1(10) . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C32 C31 C37 122.6(9) . . ?
C32 C31 C36 120.1(8) . . ?
C36 C31 C37 117.1(9) . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 C34 H34 117.3 . . ?
C35 C34 C33 125.4(9) . . ?
C33 C34 H34 117.3 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C35 H35 122.0 . . ?
C34 C35 C36 115.9(8) . . ?
C36 C35 H35 122.0 . . ?
C32 C33 C34 117.0(10) . . ?
C32 C33 H33 121.5 . . ?
C34 C33 H33 121.5 . . ?
C31 C36 C35 116.5(8) . . ?
C31 C36 H36 121.8 . . ?
C35 C36 H36 121.8 . . ?

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
Th1 N4 C21 C22 55.3(4) . . . . ?
Th1 N4 C11 C12 52.1(4) . . . . ?
Th1 N3 C27 C26 -111.3(4) . . . . ?
Th1 N3 C27 C22 68.7(5) . . . . ?
Th1 N2 C17 C12 71.8(4) . . . . ?
Th1 N2 C17 C16 -106.2(4) . . . . ?
Th1 N1 C3 C2 66.8(4) . . . . ?
Th1 N1 C3 C4 -113.2(4) . . . . ?
C1 N4 C21 C22 -65.4(5) . . . . ?
C1 N4 C11 C12 172.8(3) . . . . ?
C1 C2 C7 C6 176.0(4) . . . . ?
C1 C2 C3 N1 3.7(6) . . . . ?
C1 C2 C3 C4 -176.3(4) . . . . ?
N4 C1 C2 C7 110.6(4) . . . . ?
N4 C1 C2 C3 -72.4(5) . . . . ?
N4 C21 C22 C27 -70.7(5) . . . . ?
N4 C21 C22 C23 111.6(5) . . . . ?
N4 C11 C12 C17 -72.8(5) . . . . ?
N4 C11 C12 C13 109.3(5) . . . . ?
Si2 N2 C17 C12 -103.9(4) . . . . ?
Si2 N2 C17 C16 78.1(5) . . . . ?
C21 N4 C11 C12 -69.5(4) . . . . ?
C21 C22 C23 C24 177.7(4) . . . . ?
Si3 N3 C27 C26 76.7(5) . . . . ?
Si3 N3 C27 C22 -103.3(4) . . . . ?
C11 N4 C21 C22 176.3(4) . . . . ?
C11 C12 C17 C16 -179.7(4) . . . . ?
C11 C12 C17 N2 2.2(6) . . . . ?
C11 C12 C13 C14 179.2(4) . . . . ?
Si1 N1 C3 C2 -108.4(4) . . . . ?
Si1 N1 C3 C4 71.6(5) . . . . ?
C12 C13 C14 C15 0.7(8) . . . . ?
N3 C27 C26 C25 -178.9(4) . . . . ?
N3 C27 C22 C21 1.5(6) . . . . ?
N3 C27 C22 C23 179.2(4) . . . . ?
C27 C26 C25 C24 -0.5(8) . . . . ?
C27 C22 C23 C24 0.0(7) . . . . ?
C16 C15 C14 C13 -2.0(8) . . . . ?
C17 C12 C13 C14 1.2(7) . . . . ?
C17 C16 C15 C14 1.5(7) . . . . ?
C26 C27 C22 C21 -178.5(4) . . . . ?
C26 C27 C22 C23 -0.8(6) . . . . ?
C13 C12 C17 C16 -1.8(6) . . . . ?
C13 C12 C17 N2 -179.8(4) . . . . ?
C2 C1 N4 Th1 53.2(4) . . . . ?
C2 C1 N4 C21 174.8(4) . . . . ?
C2 C1 N4 C11 -67.7(4) . . . . ?
C2 C7 C6 C5 0.2(7) . . . . ?
C22 C27 C26 C25 1.1(7) . . . . ?
C22 C23 C24 C25 0.6(8) . . . . ?
C20 Si2 N2 Th1 -101.1(3) . . . . ?
C20 Si2 N2 C17 73.8(4) . . . . ?
C19 Si2 N2 Th1 16.4(3) . . . . ?
C19 Si2 N2 C17 -168.8(3) . . . . ?
C23 C24 C25 C26 -0.3(8) . . . . ?
C7 C2 C3 N1 -179.3(4) . . . . ?
C7 C2 C3 C4 0.7(6) . . . . ?
C18 Si2 N2 Th1 138.0(3) . . . . ?
C18 Si2 N2 C17 -47.1(4) . . . . ?
C15 C16 C17 C12 0.4(6) . . . . ?
C15 C16 C17 N2 178.5(4) . . . . ?
C29 Si3 N3 Th1 133.8(2) . . . . ?
C29 Si3 N3 C27 -55.1(4) . . . . ?
C28 Si3 N3 Th1 -105.7(3) . . . . ?
C28 Si3 N3 C27 65.4(4) . . . . ?
C5 C4 C3 N1 -179.7(4) . . . . ?
C5 C4 C3 C2 0.3(6) . . . . ?
C4 C5 C6 C7 0.8(7) . . . . ?
C6 C5 C4 C3 -1.1(7) . . . . ?
C3 C2 C7 C6 -0.9(7) . . . . ?
C9 Si1 N1 Th1 -104.9(3) . . . . ?
C9 Si1 N1 C3 69.9(4) . . . . ?
C10 Si1 N1 Th1 133.7(3) . . . . ?
C10 Si1 N1 C3 -51.4(4) . . . . ?
C32 C31 C36 C35 1.8(11) . . . . ?
C8 Si1 N1 Th1 13.3(3) . . . . ?
C8 Si1 N1 C3 -171.8(3) . . . . ?
C31 C32 C33 C34 -1.6(13) . . . . ?
C30 Si3 N3 Th1 13.5(3) . . . . ?
C30 Si3 N3 C27 -175.4(3) . . . . ?
C34 C35 C36 C31 -2.3(11) . . . . ?
C37 C31 C36 C35 -173.3(7) . . . . ?
C35 C34 C33 C32 1.0(13) . . . . ?
C33 C32 C31 C37 175.1(8) . . . . ?
C33 C32 C31 C36 0.2(12) . . . . ?
C33 C34 C35 C36 1.1(12) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
