# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1_a
_audit_block_doi                 10.5517/ccdc.csd.cc22dr08
_database_code_depnum_ccdc_archive 'CCDC 1918869'
loop_
_audit_author_name
_audit_author_address
'jin jianqun'
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2019-05-27 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H50 Si2, C16 H4 N4 S2, C8 H10'
_chemical_formula_sum            'C66 H64 N4 S2 Si2'
_chemical_formula_weight         1033.51

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.727(4)
_cell_length_b                   14.153(7)
_cell_length_c                   15.295(7)
_cell_angle_alpha                109.638(12)
_cell_angle_beta                 102.453(14)
_cell_angle_gamma                103.402(13)
_cell_volume                     1451.7(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    277(2)
_cell_measurement_reflns_used    5677
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      28.35

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_F_000             548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.176
_shelx_estimated_absorpt_T_min   0.917
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      277(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9307
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.610
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             4999
_reflns_number_gt                3521
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1879P)²+0.8656P] 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         4999
_refine_ls_number_parameters     346
_refine_ls_number_restraints     346
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0990
_refine_ls_wR_factor_ref         0.3132
_refine_ls_wR_factor_gt          0.2870
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.000
_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
S1A S 0.9366(5) 0.5009(3) 0.69818(18) 0.0537(7) Uani 0.5 1 d . U P A 1
S1B S 0.8629(6) 0.3041(4) 0.5487(4) 0.0906(9) Uani 0.5 1 d . U P A 1
C27A C 0.933(2) 0.4873(11) 0.6767(10) 0.0537(7) Uani 0.5 1 d D U P A 2
H27A H 0.943758 0.539296 0.736210 0.064 Uiso 0.5 1 calc R U P A 2
C27B C 0.878(2) 0.3233(17) 0.5495(13) 0.0906(9) Uani 0.5 1 d D U P A 2
H27B H 0.846910 0.250958 0.512573 0.109 Uiso 0.5 1 calc R U P A 2
Si1 Si 0.2925(2) 0.04055(10) 0.23864(10) 0.0838(5) Uani 1 1 d . U . . .
C1 C 0.3642(5) 0.3732(3) 0.6689(3) 0.0569(9) Uani 1 1 d . U . . .
C2 C 0.3778(5) 0.3434(3) 0.5739(3) 0.0533(9) Uani 1 1 d . U . . .
H2 H 0.345949 0.271560 0.534578 0.064 Uiso 1 1 calc R U . . .
C3 C 0.4392(4) 0.4201(3) 0.5356(2) 0.0447(7) Uani 1 1 d . U . . .
C4 C 0.4526(4) 0.3892(3) 0.4394(2) 0.0461(8) Uani 1 1 d . U . . .
C5 C 0.5129(4) 0.4683(3) 0.4029(2) 0.0446(8) Uani 1 1 d . U . . .
C6 C 0.5258(5) 0.4392(3) 0.3057(2) 0.0515(8) Uani 1 1 d . U . . .
H6 H 0.493171 0.367589 0.265480 0.062 Uiso 1 1 calc R U . . .
C7 C 0.5861(5) 0.5153(3) 0.2694(3) 0.0547(9) Uani 1 1 d . U . . .
C8 C 0.6010(6) 0.4827(4) 0.1695(3) 0.0708(11) Uani 1 1 d . U . . .
C9 C 0.6668(7) 0.5629(5) 0.1409(4) 0.0870(14) Uani 1 1 d . U . . .
H9 H 0.680080 0.544367 0.078904 0.104 Uiso 1 1 calc R U . . .
C10 C 0.7160(7) 0.6738(5) 0.2021(4) 0.0867(14) Uani 1 1 d . U . . .
H10 H 0.758925 0.723811 0.178067 0.104 Uiso 1 1 calc R U . . .
C11 C 0.7019(6) 0.7084(4) 0.2948(4) 0.0761(12) Uani 1 1 d . U . . .
C12 C 0.7522(9) 0.8255(5) 0.3589(5) 0.1048(18) Uani 1 1 d . U . . .
H12A H 0.771329 0.866349 0.320705 0.157 Uiso 1 1 calc R U . . .
H12B H 0.865190 0.847774 0.412353 0.157 Uiso 1 1 calc R U . . .
H12C H 0.651729 0.836572 0.384230 0.157 Uiso 1 1 calc R U . . .
C13 C 0.5432(8) 0.3673(5) 0.1026(3) 0.0933(15) Uani 1 1 d . U . . .
H13A H 0.550427 0.360974 0.039142 0.140 Uiso 1 1 calc R U . . .
H13B H 0.416635 0.331751 0.096799 0.140 Uiso 1 1 calc R U . . .
H13C H 0.625674 0.335301 0.129231 0.140 Uiso 1 1 calc R U . . .
C14 C 0.4034(5) 0.2766(3) 0.3764(3) 0.0548(9) Uani 1 1 d . U . . .
C15 C 0.3605(6) 0.1836(3) 0.3231(3) 0.0699(11) Uani 1 1 d . U . . .
C16 C 0.0382(9) -0.0045(5) 0.1646(5) 0.120(2) Uani 1 1 d . U . . .
H16A H -0.035394 -0.000491 0.208874 0.144 Uiso 1 1 calc R U . . .
H16B H 0.021011 0.045122 0.135258 0.144 Uiso 1 1 calc R U . . .
C17 C -0.0404(12) -0.1161(6) 0.0836(6) 0.151(3) Uani 1 1 d . U . . .
H17A H 0.020620 -0.119146 0.034778 0.227 Uiso 1 1 calc R U . . .
H17B H -0.172943 -0.133645 0.054201 0.227 Uiso 1 1 calc R U . . .
H17C H -0.018409 -0.165970 0.110778 0.227 Uiso 1 1 calc R U . . .
C18 C 0.3522(14) -0.0341(6) 0.3149(7) 0.148(3) Uani 1 1 d . U . . .
H18A H 0.313227 -0.108418 0.270816 0.178 Uiso 1 1 calc R U . . .
H18B H 0.487977 -0.009873 0.342323 0.178 Uiso 1 1 calc R U . . .
C19 C 0.2785(19) -0.0289(11) 0.3929(10) 0.226(6) Uani 1 1 d . U . . .
H19A H 0.147780 -0.070982 0.366747 0.339 Uiso 1 1 calc R U . . .
H19B H 0.292321 0.043652 0.430525 0.339 Uiso 1 1 calc R U . . .
H19C H 0.345317 -0.055704 0.434139 0.339 Uiso 1 1 calc R U . . .
C20 C 0.4489(11) 0.0342(7) 0.1557(6) 0.146(3) Uani 1 1 d . U . . .
H20A H 0.403615 0.063553 0.110044 0.175 Uiso 1 1 calc R U . . .
H20B H 0.574113 0.082308 0.197101 0.175 Uiso 1 1 calc R U . . .
C21 C 0.469(2) -0.0643(11) 0.0992(12) 0.264(7) Uani 1 1 d . U . . .
H21A H 0.568137 -0.077255 0.138379 0.396 Uiso 1 1 calc R U . . .
H21B H 0.498585 -0.060242 0.042433 0.396 Uiso 1 1 calc R U . . .
H21C H 0.353442 -0.121305 0.078821 0.396 Uiso 1 1 calc R U . . .
C22 C 0.9625(8) 0.2777(4) 0.2560(4) 0.0848(13) Uani 1 1 d . U . . .
C23 C 0.9113(7) 0.1966(4) 0.3668(4) 0.0793(12) Uani 1 1 d . U . . .
C24 C 0.9468(6) 0.2950(4) 0.3521(3) 0.0663(10) Uani 1 1 d . U . . .
C25 C 0.9672(4) 0.3932(3) 0.4225(3) 0.0549(9) Uani 1 1 d . U . . .
C26 C 0.9403(5) 0.4062(3) 0.5172(3) 0.0554(9) Uani 1 1 d D U . . .
C28 C 0.8698(7) 0.3705(4) 0.6497(4) 0.0819(13) Uani 1 1 d D U . . .
H28 H 0.833632 0.335353 0.687799 0.098 Uiso 1 1 calc R U . A 1
C29 C 0.9765(4) 0.5071(3) 0.5916(3) 0.0530(8) Uani 1 1 d D U . . .
C1S C 0.2540(8) 0.6878(6) 0.1272(4) 0.1033(17) Uani 1 1 d . U . . .
H1S1 H 0.308665 0.728330 0.094776 0.155 Uiso 1 1 calc R U . . .
H1S2 H 0.350105 0.672606 0.166057 0.155 Uiso 1 1 calc R U . . .
H1S3 H 0.196426 0.728006 0.168763 0.155 Uiso 1 1 calc R U . . .
C2S C 0.1134(10) 0.5892(7) 0.0547(5) 0.130(2) Uani 1 1 d D U . . .
C3S C -0.0175(12) 0.5758(8) -0.0292(6) 0.137(3) Uani 1 1 d D U . . .
H3S H -0.015818 0.634423 -0.044082 0.165 Uiso 1 1 calc R U . . .
C4S C -0.1499(13) 0.4796(10) -0.0915(6) 0.170(4) Uani 1 1 d D U . . .
H4S H -0.245310 0.465231 -0.147808 0.204 Uiso 1 1 calc R U . . .
N1 N 0.8882(8) 0.1160(4) 0.3730(4) 0.1083(15) Uani 1 1 d . U . . .
N2 N 0.9695(10) 0.2561(5) 0.1766(4) 0.125(2) Uani 1 1 d . 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
S1A C28 1.642(7) . ?
S1A C29 1.750(4) . ?
S1B C28 1.496(8) . ?
S1B C26 1.694(6) . ?
C27A C28 1.490(13) . ?
C27A C29 1.510(12) . ?
C27A H27A 0.9300 . ?
C27B C26 1.443(15) . ?
C27B C28 1.473(16) . ?
C27B H27B 0.9300 . ?
Si1 C15 1.871(5) . ?
Si1 C18 1.873(8) . ?
Si1 C16 1.877(7) . ?
Si1 C20 1.927(8) . ?
C1 C2 1.406(5) . ?
C1 C7 1.446(6) 2_666 ?
C1 C11 1.477(6) 2_666 ?
C2 C3 1.433(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.422(5) . ?
C3 C5 1.449(5) 2_666 ?
C4 C5 1.438(5) . ?
C4 C14 1.463(5) . ?
C5 C6 1.437(5) . ?
C6 C7 1.402(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.479(5) . ?
C8 C9 1.379(7) . ?
C8 C13 1.502(7) . ?
C9 C10 1.437(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.374(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.518(8) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.211(5) . ?
C16 C17 1.521(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.417(13) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.436(12) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 N2 1.164(7) . ?
C22 C24 1.445(6) . ?
C23 N1 1.153(7) . ?
C23 C24 1.458(7) . ?
C24 C25 1.390(6) . ?
C25 C26 1.464(5) . ?
C25 C29 1.479(5) 2_766 ?
C26 C29 1.413(5) . ?
C28 H28 0.9300 . ?
C1S C2S 1.448(10) . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?
C2S C4S 1.331(11) 2_565 ?
C2S C3S 1.376(7) . ?
C3S C4S 1.368(8) . ?
C3S H3S 0.9300 . ?
C4S H4S 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 S1A C29 91.8(2) . . ?
C28 S1B C26 96.7(4) . . ?
C28 C27A C29 108.7(9) . . ?
C28 C27A H27A 125.7 . . ?
C29 C27A H27A 125.7 . . ?
C26 C27B C28 109.8(14) . . ?
C26 C27B H27B 125.1 . . ?
C28 C27B H27B 125.1 . . ?
C15 Si1 C18 107.8(3) . . ?
C15 Si1 C16 107.6(2) . . ?
C18 Si1 C16 115.5(4) . . ?
C15 Si1 C20 106.6(3) . . ?
C18 Si1 C20 107.9(4) . . ?
C16 Si1 C20 110.9(3) . . ?
C2 C1 C7 119.2(3) . 2_666 ?
C2 C1 C11 120.5(4) . 2_666 ?
C7 C1 C11 120.3(4) 2_666 2_666 ?
C1 C2 C3 122.2(4) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 C5 119.7(3) . 2_666 ?
C2 C3 C5 118.6(3) . 2_666 ?
C3 C4 C5 120.3(3) . . ?
C3 C4 C14 120.2(3) . . ?
C5 C4 C14 119.5(3) . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 C3 118.5(3) . 2_666 ?
C4 C5 C3 120.0(3) . 2_666 ?
C7 C6 C5 122.1(3) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C1 119.4(3) . 2_666 ?
C6 C7 C8 120.7(4) . . ?
C1 C7 C8 119.9(3) 2_666 . ?
C9 C8 C7 116.8(5) . . ?
C9 C8 C13 122.2(4) . . ?
C7 C8 C13 120.9(4) . . ?
C8 C9 C10 123.3(4) . . ?
C8 C9 H9 118.4 . . ?
C10 C9 H9 118.4 . . ?
C11 C10 C9 122.3(4) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C10 C11 C1 117.4(5) . 2_666 ?
C10 C11 C12 122.2(4) . . ?
C1 C11 C12 120.4(4) 2_666 . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C4 178.9(4) . . ?
C14 C15 Si1 178.8(4) . . ?
C17 C16 Si1 116.0(5) . . ?
C17 C16 H16A 108.3 . . ?
Si1 C16 H16A 108.3 . . ?
C17 C16 H16B 108.3 . . ?
Si1 C16 H16B 108.3 . . ?
H16A C16 H16B 107.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 Si1 119.9(8) . . ?
C19 C18 H18A 107.4 . . ?
Si1 C18 H18A 107.4 . . ?
C19 C18 H18B 107.4 . . ?
Si1 C18 H18B 107.4 . . ?
H18A C18 H18B 106.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 Si1 121.6(9) . . ?
C21 C20 H20A 106.9 . . ?
Si1 C20 H20A 106.9 . . ?
C21 C20 H20B 106.9 . . ?
Si1 C20 H20B 106.9 . . ?
H20A C20 H20B 106.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 C24 175.2(6) . . ?
N1 C23 C24 175.1(6) . . ?
C25 C24 C22 124.5(4) . . ?
C25 C24 C23 124.3(4) . . ?
C22 C24 C23 111.2(4) . . ?
C24 C25 C26 122.7(4) . . ?
C24 C25 C29 122.4(3) . 2_766 ?
C26 C25 C29 114.9(3) . 2_766 ?
C29 C26 C27B 110.4(8) . . ?
C29 C26 C25 122.4(3) . . ?
C27B C26 C25 127.2(8) . . ?
C29 C26 S1B 113.5(3) . . ?
C25 C26 S1B 124.2(4) . . ?
C27B C28 C27A 104.6(10) . . ?
S1B C28 S1A 124.7(3) . . ?
S1B C28 H28 117.6 . . ?
S1A C28 H28 117.6 . . ?
C26 C29 C25 122.6(3) . 2_766 ?
C26 C29 C27A 106.4(6) . . ?
C25 C29 C27A 130.9(6) 2_766 . ?
C26 C29 S1A 113.3(3) . . ?
C25 C29 S1A 124.0(3) 2_766 . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C4S C2S C3S 131.9(8) 2_565 . ?
C4S C2S C1S 101.2(8) 2_565 . ?
C3S C2S C1S 126.9(9) . . ?
C4S C3S C2S 122.6(8) . . ?
C4S C3S H3S 118.7 . . ?
C2S C3S H3S 118.7 . . ?
C2S C4S C3S 105.5(8) 2_565 . ?
C2S C4S H4S 127.3 2_565 . ?
C3S C4S H4S 127.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C1 C2 C3 -0.1(5) 2_666 . . . ?
C11 C1 C2 C3 179.2(3) 2_666 . . . ?
C1 C2 C3 C4 180.0(3) . . . . ?
C1 C2 C3 C5 -0.5(5) . . . 2_666 ?
C2 C3 C4 C5 179.3(3) . . . . ?
C5 C3 C4 C5 -0.2(5) 2_666 . . . ?
C2 C3 C4 C14 -0.1(5) . . . . ?
C5 C3 C4 C14 -179.6(3) 2_666 . . . ?
C3 C4 C5 C6 -179.4(3) . . . . ?
C14 C4 C5 C6 0.1(5) . . . . ?
C3 C4 C5 C3 0.2(5) . . . 2_666 ?
C14 C4 C5 C3 179.6(3) . . . 2_666 ?
C4 C5 C6 C7 -179.3(3) . . . . ?
C3 C5 C6 C7 1.1(5) 2_666 . . . ?
C5 C6 C7 C1 -0.5(5) . . . 2_666 ?
C5 C6 C7 C8 178.9(3) . . . . ?
C6 C7 C8 C9 -178.1(3) . . . . ?
C1 C7 C8 C9 1.3(5) 2_666 . . . ?
C6 C7 C8 C13 3.0(6) . . . . ?
C1 C7 C8 C13 -177.6(4) 2_666 . . . ?
C7 C8 C9 C10 -1.4(6) . . . . ?
C13 C8 C9 C10 177.5(4) . . . . ?
C8 C9 C10 C11 0.4(8) . . . . ?
C9 C10 C11 C1 0.8(7) . . . 2_666 ?
C9 C10 C11 C12 -179.4(5) . . . . ?
C15 Si1 C16 C17 174.0(6) . . . . ?
C18 Si1 C16 C17 -65.5(7) . . . . ?
C20 Si1 C16 C17 57.7(7) . . . . ?
C15 Si1 C18 C19 55.7(10) . . . . ?
C16 Si1 C18 C19 -64.7(10) . . . . ?
C20 Si1 C18 C19 170.6(9) . . . . ?
C22 C24 C25 C26 176.7(4) . . . . ?
C23 C24 C25 C26 -4.9(6) . . . . ?
C22 C24 C25 C29 -5.3(6) . . . 2_766 ?
C23 C24 C25 C29 173.2(4) . . . 2_766 ?
C28 C27B C26 C29 0.5(12) . . . . ?
C28 C27B C26 C25 180.0(5) . . . . ?
C24 C25 C26 C29 174.6(3) . . . . ?
C29 C25 C26 C29 -3.6(5) 2_766 . . . ?
C24 C25 C26 C27B -4.8(9) . . . . ?
C29 C25 C26 C27B 177.0(8) 2_766 . . . ?
C24 C25 C26 S1B -5.8(5) . . . . ?
C29 C25 C26 S1B 176.0(3) 2_766 . . . ?
C28 S1B C26 C29 -0.8(4) . . . . ?
C28 S1B C26 C25 179.5(3) . . . . ?
C26 C27B C28 C27A -0.4(12) . . . . ?
C29 C27A C28 C27B 0.2(12) . . . . ?
C26 S1B C28 S1A 0.1(5) . . . . ?
C29 S1A C28 S1B 0.5(5) . . . . ?
C27B C26 C29 C25 -176.6(7) . . . 2_766 ?
C25 C26 C29 C25 3.9(5) . . . 2_766 ?
S1B C26 C29 C25 -175.8(3) . . . 2_766 ?
C27B C26 C29 C27A -0.4(10) . . . . ?
C25 C26 C29 C27A -179.8(7) . . . . ?
C25 C26 C29 S1A -179.1(3) . . . . ?
S1B C26 C29 S1A 1.2(4) . . . . ?
C28 C27A C29 C26 0.1(10) . . . . ?
C28 C27A C29 C25 175.9(5) . . . 2_766 ?
C28 S1A C29 C26 -1.0(3) . . . . ?
C28 S1A C29 C25 176.0(3) . . . 2_766 ?
C4S C2S C3S C4S 3.7(15) 2_565 . . . ?
C1S C2S C3S C4S -177.4(6) . . . . ?
C2S C3S C4S C2S -2.8(12) . . . 2_565 ?

_refine_diff_density_max         0.772
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_zjjjq20180106_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc22dr19
_database_code_depnum_ccdc_archive 'CCDC 1918870'
loop_
_audit_author_name
_audit_author_address
'jin jianqun'
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2019-05-27 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H54 N4 S2 Si2'
_chemical_formula_sum            'C58 H54 N4 S2 Si2'
_chemical_formula_weight         927.35

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.420(2)
_cell_length_b                   7.7100(11)
_cell_length_c                   21.640(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.049(4)
_cell_angle_gamma                90
_cell_volume                     2495.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    6250
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             980
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.197
_shelx_estimated_absorpt_T_min   0.908
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13336
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.940
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             4216
_reflns_number_gt                2852
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0842P)²+7.1292P] 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         4216
_refine_ls_number_parameters     342
_refine_ls_number_restraints     362
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.1044
_refine_ls_wR_factor_ref         0.2558
_refine_ls_wR_factor_gt          0.2377
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.000
_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
C1 C 0.4382(4) 0.1407(8) 0.3417(3) 0.0575(14) Uani 1 1 d . U . A 1
H1 H 0.426159 0.177556 0.299593 0.069 Uiso 1 1 calc R U . A 1
C2 C 0.5198(4) 0.0680(6) 0.3716(2) 0.0396(11) Uani 1 1 d . U . A 1
H2 H 0.568040 0.049994 0.353582 0.048 Uiso 1 1 calc R U . A 1
C3 C 0.5158(4) 0.0237(6) 0.4383(2) 0.0446(12) Uani 1 1 d . U . A 1
C4 C 0.4337(4) 0.0697(6) 0.4506(2) 0.0430(12) Uani 1 1 d . U . A 1
C5 C 0.4132(4) 0.0559(6) 0.5122(2) 0.0439(12) Uani 1 1 d . U . A 1
C6 C 0.3367(4) 0.1176(7) 0.5252(3) 0.0513(13) Uani 1 1 d . U . A 1
C7 C 0.3205(4) 0.1298(8) 0.5881(3) 0.0589(15) Uani 1 1 d . U . A 1
C8 C 0.2619(4) 0.1879(9) 0.4783(3) 0.0635(16) Uani 1 1 d . U . A 1
C9 C 0.1781(4) 0.8041(9) 0.3453(3) 0.0646(17) Uani 1 1 d . U . B 1
H9A H 0.131884 0.857727 0.313167 0.097 Uiso 1 1 calc R U . B 1
H9B H 0.193526 0.878344 0.381954 0.097 Uiso 1 1 calc R U . B 1
H9C H 0.157066 0.694850 0.357240 0.097 Uiso 1 1 calc R U . B 1
C10 C 0.4893(4) 0.6870(10) 0.2392(3) 0.0717(19) Uani 1 1 d . U . B 1
H10A H 0.475616 0.729513 0.196270 0.108 Uiso 1 1 calc R U . B 1
H10B H 0.501699 0.564995 0.239346 0.108 Uiso 1 1 calc R U . B 1
H10C H 0.540688 0.746934 0.263972 0.108 Uiso 1 1 calc R U . B 1
C11 C 0.4901(3) 0.5890(6) 0.3714(2) 0.0391(12) Uani 1 1 d . U . B 1
H11 H 0.538783 0.567521 0.354202 0.047 Uiso 1 1 calc R U . B 1
C12 C 0.2586(4) 0.7751(7) 0.3198(3) 0.0453(12) Uani 1 1 d . U . B 1
C13 C 0.2616(4) 0.8258(7) 0.2601(3) 0.0551(14) Uani 1 1 d . U . B 1
H13 H 0.212144 0.882277 0.235051 0.066 Uiso 1 1 calc R U . B 1
C14 C 0.3356(4) 0.7969(8) 0.2346(3) 0.0557(14) Uani 1 1 d . U . B 1
H14 H 0.333016 0.833705 0.193300 0.067 Uiso 1 1 calc R U . B 1
C15 C 0.4106(4) 0.7179(7) 0.2678(2) 0.0491(13) Uani 1 1 d . U . B 1
C16 C 0.4142(3) 0.6649(6) 0.3330(2) 0.0392(11) Uani 1 1 d . U . B 1
C17 C 0.3380(3) 0.6940(6) 0.3587(2) 0.0390(11) Uani 1 1 d . U . B 1
C18 C 0.3430(3) 0.6476(6) 0.4216(2) 0.0396(11) Uani 1 1 d . U . B 1
H18 H 0.293326 0.664925 0.438122 0.048 Uiso 1 1 calc R U . B 1
C19 C 0.4206(3) 0.5755(6) 0.4611(2) 0.0349(11) Uani 1 1 d . U . B 1
C20 C 0.4248(3) 0.5322(6) 0.5262(2) 0.0354(11) Uani 1 1 d . U . B 1
C21 C 0.5039(3) 0.4568(6) 0.5647(2) 0.0329(11) Uani 1 1 d . U . B 1
C22 C 0.3493(3) 0.5647(7) 0.5517(2) 0.0400(12) Uani 1 1 d . U . B 1
C23 C 0.2848(4) 0.5895(8) 0.5722(3) 0.0529(14) Uani 1 1 d . U . B 1
C24 C 0.0327(6) 0.4302(14) 0.6179(5) 0.132(4) Uani 1 1 d . U . C 1
H24A H 0.051837 0.441327 0.663410 0.198 Uiso 1 1 calc R U . C 1
H24B H -0.000740 0.324852 0.607358 0.198 Uiso 1 1 calc R U . C 1
H24C H -0.004270 0.527368 0.600752 0.198 Uiso 1 1 calc R U . C 1
C25 C 0.1142(5) 0.4257(10) 0.5898(4) 0.096(3) Uani 1 1 d D U . C 1
H25A H 0.093990 0.413722 0.543974 0.115 Uiso 1 1 calc R U . C 1
H25B H 0.149353 0.323724 0.605871 0.115 Uiso 1 1 calc R U . C 1
C26A C 0.3182(16) 0.621(4) 0.7254(15) 0.132(9) Uani 0.581(12) 1 d D U P B 1
H26A H 0.316243 0.497306 0.720733 0.199 Uiso 0.581(12) 1 calc R U P B 1
H26B H 0.331685 0.650475 0.769836 0.199 Uiso 0.581(12) 1 calc R U P B 1
H26C H 0.363596 0.667554 0.706623 0.199 Uiso 0.581(12) 1 calc R U P B 1
C27A C 0.2295(10) 0.696(3) 0.6927(6) 0.108(5) Uani 0.581(12) 1 d D U P B 1
H27A H 0.234139 0.821659 0.693172 0.130 Uiso 0.581(12) 1 calc R U P B 1
H27B H 0.185934 0.664585 0.716465 0.130 Uiso 0.581(12) 1 calc R U P B 1
C28A C 0.1247(11) 0.8332(17) 0.5554(9) 0.112(5) Uani 0.581(12) 1 d D U P B 1
H28A H 0.169196 0.920699 0.553475 0.134 Uiso 0.581(12) 1 calc R U P B 1
H28B H 0.097768 0.796110 0.512184 0.134 Uiso 0.581(12) 1 calc R U P B 1
C29A C 0.0546(13) 0.912(3) 0.5831(11) 0.178(10) Uani 0.581(12) 1 d D U P B 1
H29A H 0.013287 0.823563 0.588755 0.267 Uiso 0.581(12) 1 calc R U P B 1
H29B H 0.023233 0.999436 0.554778 0.267 Uiso 0.581(12) 1 calc R U P B 1
H29C H 0.081967 0.963070 0.623518 0.267 Uiso 0.581(12) 1 calc R U P B 1
C26B C 0.3196(16) 0.698(4) 0.726(2) 0.106(10) Uani 0.419(12) 1 d D U P B 2
H26D H 0.368460 0.678280 0.706804 0.159 Uiso 0.419(12) 1 calc R U P B 2
H26E H 0.339281 0.679122 0.771334 0.159 Uiso 0.419(12) 1 calc R U P B 2
H26F H 0.299167 0.815666 0.718435 0.159 Uiso 0.419(12) 1 calc R U P B 2
C27B C 0.2445(13) 0.576(3) 0.6984(6) 0.094(5) Uani 0.419(12) 1 d D U P B 2
H27C H 0.199338 0.584627 0.722597 0.113 Uiso 0.419(12) 1 calc R U P B 2
H27D H 0.267288 0.457957 0.702765 0.113 Uiso 0.419(12) 1 calc R U P B 2
C28B C 0.105(2) 0.777(3) 0.5403(12) 0.153(10) Uani 0.419(12) 1 d D U P B 2
H28C H 0.127657 0.821886 0.505508 0.184 Uiso 0.419(12) 1 calc R U P B 2
H28D H 0.041019 0.754253 0.530201 0.184 Uiso 0.419(12) 1 calc R U P B 2
C29B C 0.1486(14) 0.834(3) 0.6059(12) 0.108(6) Uani 0.419(12) 1 d D U P B 2
H29D H 0.195633 0.754122 0.624418 0.162 Uiso 0.419(12) 1 calc R U P B 2
H29E H 0.105411 0.836186 0.631251 0.162 Uiso 0.419(12) 1 calc R U P B 2
H29F H 0.173272 0.947699 0.604662 0.162 Uiso 0.419(12) 1 calc R U P B 2
N1 N 0.3045(4) 0.1457(9) 0.6368(3) 0.0827(18) Uani 1 1 d . U . . .
N2 N 0.1995(4) 0.2424(10) 0.4440(3) 0.094(2) Uani 1 1 d . U . . .
S1 S 0.36292(11) 0.1591(2) 0.38455(8) 0.0628(5) Uani 1 1 d . U . . .
Si1 Si 0.18810(13) 0.6206(3) 0.60782(10) 0.0739(7) Uani 1 1 d D 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
C1 C2 1.386(8) . ?
C1 S1 1.657(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.500(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.399(7) . ?
C3 C5 1.467(7) 3_656 ?
C4 C5 1.448(7) . ?
C4 S1 1.718(5) . ?
C5 C6 1.363(7) . ?
C6 C8 1.444(9) . ?
C6 C7 1.446(9) . ?
C7 N1 1.146(8) . ?
C8 N2 1.143(8) . ?
C9 C12 1.493(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C15 1.508(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C16 1.389(7) . ?
C11 C21 1.408(6) 3_666 ?
C11 H11 0.9300 . ?
C12 C13 1.360(8) . ?
C12 C17 1.449(7) . ?
C13 C14 1.401(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.349(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.456(7) . ?
C16 C17 1.437(7) . ?
C17 C18 1.391(7) . ?
C18 C19 1.404(7) . ?
C18 H18 0.9300 . ?
C19 C21 1.431(6) 3_666 ?
C19 C20 1.434(7) . ?
C20 C21 1.423(7) . ?
C20 C22 1.426(6) . ?
C22 C23 1.199(7) . ?
C23 Si1 1.854(6) . ?
C24 C25 1.524(9) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 Si1 1.868(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26A C27A 1.495(10) . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C27A Si1 1.885(11) . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C28A C29A 1.486(10) . ?
C28A Si1 2.096(13) . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C29A H29A 0.9600 . ?
C29A H29B 0.9600 . ?
C29A H29C 0.9600 . ?
C26B C27B 1.503(10) . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
C27B Si1 1.972(14) . ?
C27B H27C 0.9700 . ?
C27B H27D 0.9700 . ?
C28B C29B 1.482(10) . ?
C28B Si1 2.081(15) . ?
C28B H28C 0.9700 . ?
C28B H28D 0.9700 . ?
C29B Si1 1.75(2) . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?

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
C2 C1 S1 117.0(4) . . ?
C2 C1 H1 121.5 . . ?
S1 C1 H1 121.5 . . ?
C1 C2 C3 107.2(5) . . ?
C1 C2 H2 126.4 . . ?
C3 C2 H2 126.4 . . ?
C4 C3 C5 121.1(5) . 3_656 ?
C4 C3 C2 112.1(5) . . ?
C5 C3 C2 126.8(5) 3_656 . ?
C3 C4 C5 124.5(5) . . ?
C3 C4 S1 111.4(4) . . ?
C5 C4 S1 124.0(4) . . ?
C6 C5 C4 123.9(5) . . ?
C6 C5 C3 121.8(5) . 3_656 ?
C4 C5 C3 114.3(5) . 3_656 ?
C5 C6 C8 124.8(5) . . ?
C5 C6 C7 124.9(5) . . ?
C8 C6 C7 110.2(5) . . ?
N1 C7 C6 176.6(7) . . ?
N2 C8 C6 175.6(7) . . ?
C12 C9 H9A 109.5 . . ?
C12 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C12 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 H10A 109.5 . . ?
C15 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C15 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C21 122.6(5) . 3_666 ?
C16 C11 H11 118.7 . . ?
C21 C11 H11 118.7 3_666 . ?
C13 C12 C17 117.2(5) . . ?
C13 C12 C9 122.1(5) . . ?
C17 C12 C9 120.6(5) . . ?
C12 C13 C14 123.2(5) . . ?
C12 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
C15 C14 C13 122.5(5) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C14 C15 C16 117.9(5) . . ?
C14 C15 C10 121.6(5) . . ?
C16 C15 C10 120.4(5) . . ?
C11 C16 C17 118.9(4) . . ?
C11 C16 C15 121.8(5) . . ?
C17 C16 C15 119.3(5) . . ?
C18 C17 C16 118.9(5) . . ?
C18 C17 C12 121.3(5) . . ?
C16 C17 C12 119.8(4) . . ?
C17 C18 C19 122.2(5) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C18 C19 C21 119.1(4) . 3_666 ?
C18 C19 C20 121.2(4) . . ?
C21 C19 C20 119.7(4) 3_666 . ?
C21 C20 C22 120.5(4) . . ?
C21 C20 C19 120.0(4) . . ?
C22 C20 C19 119.5(4) . . ?
C11 C21 C20 121.4(4) 3_666 . ?
C11 C21 C19 118.3(4) 3_666 3_666 ?
C20 C21 C19 120.3(4) . 3_666 ?
C23 C22 C20 178.5(6) . . ?
C22 C23 Si1 176.8(5) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C24 C25 Si1 114.8(6) . . ?
C24 C25 H25A 108.6 . . ?
Si1 C25 H25A 108.6 . . ?
C24 C25 H25B 108.6 . . ?
Si1 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C27A C26A H26A 109.5 . . ?
C27A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C27A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C26A C27A Si1 113.3(15) . . ?
C26A C27A H27A 108.9 . . ?
Si1 C27A H27A 108.9 . . ?
C26A C27A H27B 108.9 . . ?
Si1 C27A H27B 108.9 . . ?
H27A C27A H27B 107.7 . . ?
C29A C28A Si1 113.0(13) . . ?
C29A C28A H28A 109.0 . . ?
Si1 C28A H28A 109.0 . . ?
C29A C28A H28B 109.0 . . ?
Si1 C28A H28B 109.0 . . ?
H28A C28A H28B 107.8 . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27B C26B H26D 109.5 . . ?
C27B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C27B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C26B C27B Si1 114(2) . . ?
C26B C27B H27C 108.9 . . ?
Si1 C27B H27C 108.9 . . ?
C26B C27B H27D 108.9 . . ?
Si1 C27B H27D 108.9 . . ?
H27C C27B H27D 107.7 . . ?
C29B C28B Si1 55.8(10) . . ?
C29B C28B H28C 118.2 . . ?
Si1 C28B H28C 118.2 . . ?
C29B C28B H28D 118.2 . . ?
Si1 C28B H28D 118.2 . . ?
H28C C28B H28D 115.4 . . ?
C28B C29B Si1 79.7(11) . . ?
C28B C29B H29D 109.5 . . ?
Si1 C29B H29D 33.5 . . ?
C28B C29B H29E 109.5 . . ?
Si1 C29B H29E 106.9 . . ?
H29D C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
Si1 C29B H29F 136.2 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C1 S1 C4 92.3(3) . . ?
C23 Si1 C25 108.7(3) . . ?
C23 Si1 C27A 109.3(5) . . ?
C25 Si1 C27A 119.8(7) . . ?
C29B Si1 C27B 104.8(10) . . ?
C29B Si1 C28B 44.5(4) . . ?
C27B Si1 C28B 147.9(10) . . ?
C23 Si1 C28A 101.1(6) . . ?
C25 Si1 C28A 109.6(6) . . ?
C27A Si1 C28A 106.8(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
S1 C1 C2 C3 0.2(6) . . . . ?
C1 C2 C3 C4 -0.8(6) . . . . ?
C1 C2 C3 C5 -180.0(5) . . . 3_656 ?
C5 C3 C4 C5 4.6(8) 3_656 . . . ?
C2 C3 C4 C5 -174.7(4) . . . . ?
C5 C3 C4 S1 -179.7(4) 3_656 . . . ?
C2 C3 C4 S1 1.0(5) . . . . ?
C3 C4 C5 C6 172.9(5) . . . . ?
S1 C4 C5 C6 -2.2(8) . . . . ?
C3 C4 C5 C3 -4.3(8) . . . 3_656 ?
S1 C4 C5 C3 -179.4(4) . . . 3_656 ?
C4 C5 C6 C8 6.9(9) . . . . ?
C3 C5 C6 C8 -176.1(5) 3_656 . . . ?
C4 C5 C6 C7 -170.0(5) . . . . ?
C3 C5 C6 C7 7.1(9) 3_656 . . . ?
C17 C12 C13 C14 2.6(8) . . . . ?
C9 C12 C13 C14 -178.7(5) . . . . ?
C12 C13 C14 C15 -0.8(9) . . . . ?
C13 C14 C15 C16 -1.4(8) . . . . ?
C13 C14 C15 C10 179.6(6) . . . . ?
C21 C11 C16 C17 -1.6(7) 3_666 . . . ?
C21 C11 C16 C15 177.4(5) 3_666 . . . ?
C14 C15 C16 C11 -177.4(5) . . . . ?
C10 C15 C16 C11 1.6(8) . . . . ?
C14 C15 C16 C17 1.7(7) . . . . ?
C10 C15 C16 C17 -179.3(5) . . . . ?
C11 C16 C17 C18 0.9(7) . . . . ?
C15 C16 C17 C18 -178.2(5) . . . . ?
C11 C16 C17 C12 179.2(4) . . . . ?
C15 C16 C17 C12 0.1(7) . . . . ?
C13 C12 C17 C18 176.0(5) . . . . ?
C9 C12 C17 C18 -2.7(7) . . . . ?
C13 C12 C17 C16 -2.2(7) . . . . ?
C9 C12 C17 C16 179.1(5) . . . . ?
C16 C17 C18 C19 0.9(7) . . . . ?
C12 C17 C18 C19 -177.3(5) . . . . ?
C17 C18 C19 C21 -2.1(7) . . . 3_666 ?
C17 C18 C19 C20 178.6(5) . . . . ?
C18 C19 C20 C21 179.1(4) . . . . ?
C21 C19 C20 C21 -0.2(7) 3_666 . . . ?
C18 C19 C20 C22 -0.7(7) . . . . ?
C21 C19 C20 C22 180.0(4) 3_666 . . . ?
C22 C20 C21 C11 0.5(7) . . . 3_666 ?
C19 C20 C21 C11 -179.3(4) . . . 3_666 ?
C22 C20 C21 C19 -180.0(4) . . . 3_666 ?
C19 C20 C21 C19 0.2(7) . . . 3_666 ?
C2 C1 S1 C4 0.3(5) . . . . ?
C3 C4 S1 C1 -0.8(4) . . . . ?
C5 C4 S1 C1 174.9(5) . . . . ?
C28B C29B Si1 C27B -169.1(19) . . . . ?
C24 C25 Si1 C23 178.3(7) . . . . ?
C24 C25 Si1 C27A 51.8(10) . . . . ?
C24 C25 Si1 C28A -72.0(9) . . . . ?
C26A C27A Si1 C23 -34(2) . . . . ?
C26A C27A Si1 C25 92.3(19) . . . . ?
C26A C27A Si1 C28A -142(2) . . . . ?

_refine_diff_density_max         0.630
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.068

