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

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

data_fc6_auto
_database_code_depnum_ccdc_archive 'CCDC 2150585'
loop_
_audit_author_name
_audit_author_address
denglanlan
;Northwest Normal University
China
;
_audit_update_record             
;
2022-02-07 deposited with the CCDC.	2022-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H67 N5 O2 Si2'
_chemical_formula_weight         970.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.5903(3)
_cell_length_b                   17.6173(12)
_cell_length_c                   19.5808(11)
_cell_angle_alpha                112.588(6)
_cell_angle_beta                 92.604(4)
_cell_angle_gamma                102.434(4)
_cell_volume                     2644.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_F_000             1036
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.985
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29712
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.469
_diffrn_reflns_theta_max         77.847
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             10176
_reflns_number_gt                5919
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1597P)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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10176
_refine_ls_number_parameters     654
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0844
_refine_ls_wR_factor_ref         0.2597
_refine_ls_wR_factor_gt          0.2208
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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
Si1 Si 0.99521(11) 0.77971(7) 0.08104(5) 0.0459(3) Uani 1 1 d . . . . .
Si2 Si 0.85956(13) 0.73314(7) 0.65966(6) 0.0521(3) Uani 1 1 d . . . . .
O1 O -0.1906(3) 0.4716(2) 0.07144(17) 0.0634(8) Uani 1 1 d . . . . .
O2 O -0.2873(3) 0.52208(19) 0.31020(17) 0.0619(8) Uani 1 1 d . . . . .
N1 N 0.6586(3) 0.6868(2) 0.25324(17) 0.0465(7) Uani 1 1 d . . . . .
N2 N -0.2357(3) 0.4941(2) 0.19103(19) 0.0517(8) Uani 1 1 d . . . . .
N3 N 0.6072(3) 0.69898(19) 0.40209(17) 0.0453(7) Uani 1 1 d . . . . .
N4 N 1.1698(3) 0.8251(2) 0.48507(17) 0.0449(7) Uani 1 1 d . . . . .
N5 N 1.2163(3) 0.81905(19) 0.34149(17) 0.0449(7) Uani 1 1 d . . . . .
C1 C 0.5194(4) 0.6590(2) 0.2706(2) 0.0444(8) Uani 1 1 d . . . . .
C2 C 0.3630(4) 0.6175(2) 0.2208(2) 0.0455(8) Uani 1 1 d . . . . .
C3 C 0.3123(4) 0.5908(2) 0.1461(2) 0.0482(9) Uani 1 1 d . . . . .
H3 H 0.386883 0.597602 0.113222 0.058 Uiso 1 1 calc R U . . .
C4 C 0.1472(4) 0.5529(3) 0.1189(2) 0.0502(9) Uani 1 1 d . . . . .
H4 H 0.111221 0.534139 0.067086 0.060 Uiso 1 1 calc R U . . .
C5 C 0.0368(4) 0.5424(2) 0.1656(2) 0.0482(9) Uani 1 1 d . . . . .
C6 C -0.1369(4) 0.5002(2) 0.1373(2) 0.0498(9) Uani 1 1 d . . . . .
C7 C -0.1882(4) 0.5266(2) 0.2687(2) 0.0509(9) Uani 1 1 d . . . . .
C8 C -0.0146(4) 0.5635(2) 0.2951(2) 0.0467(8) Uani 1 1 d . . . . .
C9 C 0.0875(4) 0.5702(2) 0.2423(2) 0.0461(8) Uani 1 1 d . . . . .
C10 C 0.2512(4) 0.6061(2) 0.2683(2) 0.0433(8) Uani 1 1 d . . . . .
C11 C 0.3180(4) 0.6340(2) 0.3435(2) 0.0451(8) Uani 1 1 d . . . . .
C12 C 0.2175(4) 0.6267(2) 0.3945(2) 0.0480(9) Uani 1 1 d . . . . .
H12 H 0.259429 0.644666 0.445519 0.058 Uiso 1 1 calc R U . . .
C13 C 0.0499(4) 0.5918(2) 0.3697(2) 0.0501(9) Uani 1 1 d . . . . .
H13 H -0.020234 0.587618 0.404921 0.060 Uiso 1 1 calc R U . . .
C14 C 0.4922(4) 0.6675(2) 0.3455(2) 0.0451(8) Uani 1 1 d . . . . .
C15 C 0.7572(4) 0.7275(2) 0.3853(2) 0.0439(8) Uani 1 1 d . . . . .
C16 C 0.8895(4) 0.7595(2) 0.44298(19) 0.0445(8) Uani 1 1 d . . . . .
C17 C 1.0446(4) 0.7929(2) 0.4285(2) 0.0444(8) Uani 1 1 d . . . . .
C18 C 1.0681(4) 0.7906(2) 0.3569(2) 0.0442(8) Uani 1 1 d . . . . .
C19 C 0.9354(4) 0.7573(2) 0.2985(2) 0.0446(8) Uani 1 1 d . . . . .
C20 C 0.7830(4) 0.7237(2) 0.3128(2) 0.0435(8) Uani 1 1 d . . . . .
C21 C 1.3382(4) 0.8489(2) 0.3967(2) 0.0442(8) Uani 1 1 d . . . . .
C22 C 1.5006(4) 0.8784(2) 0.3813(2) 0.0471(9) Uani 1 1 d . . . . .
C23 C 1.5254(4) 0.8714(3) 0.3093(2) 0.0513(9) Uani 1 1 d . . . . .
H23 H 1.436826 0.846178 0.270220 0.062 Uiso 1 1 calc R U . . .
C24 C 1.6765(4) 0.9005(3) 0.2942(2) 0.0551(10) Uani 1 1 d . . . . .
H24 H 1.692433 0.895709 0.245123 0.066 Uiso 1 1 calc R U . . .
C25 C 1.8052(4) 0.9369(3) 0.3518(2) 0.0554(10) Uani 1 1 d . . . . .
H25 H 1.909910 0.957224 0.342017 0.066 Uiso 1 1 calc R U . . .
C26 C 1.7823(4) 0.9439(3) 0.4224(2) 0.0533(10) Uani 1 1 d . . . . .
H26 H 1.872035 0.969358 0.460959 0.064 Uiso 1 1 calc R U . . .
C27 C 1.6305(4) 0.9145(2) 0.4397(2) 0.0477(9) Uani 1 1 d . . . . .
C28 C 1.6051(4) 0.9208(2) 0.5147(2) 0.0477(9) Uani 1 1 d . . . . .
C29 C 1.7317(4) 0.9578(3) 0.5753(2) 0.0558(10) Uani 1 1 d . . . . .
H29 H 1.837721 0.978064 0.566863 0.067 Uiso 1 1 calc R U . . .
C30 C 1.7054(4) 0.9653(3) 0.6452(2) 0.0573(10) Uani 1 1 d . . . . .
H30 H 1.792374 0.992337 0.685069 0.069 Uiso 1 1 calc R U . . .
C31 C 1.5525(5) 0.9338(3) 0.6593(2) 0.0592(11) Uani 1 1 d . . . . .
H31 H 1.535576 0.937375 0.707951 0.071 Uiso 1 1 calc R U . . .
C32 C 1.4262(4) 0.8973(3) 0.6013(2) 0.0528(9) Uani 1 1 d . . . . .
H32 H 1.321205 0.876567 0.610524 0.063 Uiso 1 1 calc R U . . .
C33 C 1.4503(4) 0.8904(2) 0.5302(2) 0.0458(8) Uani 1 1 d . . . . .
C34 C 1.3142(4) 0.8535(2) 0.4693(2) 0.0444(8) Uani 1 1 d . . . . .
C35 C 0.9550(4) 0.7612(2) 0.2280(2) 0.0456(8) Uani 1 1 d . . . . .
C36 C 0.9695(4) 0.7677(2) 0.1695(2) 0.0466(8) Uani 1 1 d . . . . .
C37 C 0.9087(4) 0.8706(3) 0.0837(2) 0.0526(9) Uani 1 1 d . . . . .
H37 H 0.954662 0.918202 0.133364 0.063 Uiso 1 1 calc R U . . .
C38 C 0.9591(6) 0.9055(3) 0.0251(3) 0.0688(12) Uani 1 1 d . . . . .
H38A H 1.076858 0.920809 0.029321 0.103 Uiso 1 1 calc R U . . .
H38B H 0.918949 0.955896 0.033524 0.103 Uiso 1 1 calc R U . . .
H38C H 0.913747 0.861935 -0.024974 0.103 Uiso 1 1 calc R U . . .
C39 C 0.7263(5) 0.8518(3) 0.0818(3) 0.0651(11) Uani 1 1 d . . . . .
H39A H 0.673905 0.813337 0.031047 0.098 Uiso 1 1 calc R U . . .
H39B H 0.692626 0.904988 0.096725 0.098 Uiso 1 1 calc R U . . .
H39C H 0.695180 0.825071 0.116419 0.098 Uiso 1 1 calc R U . . .
C40 C 0.8952(4) 0.6732(3) 0.0043(2) 0.0522(9) Uani 1 1 d . . . . .
H40 H 0.962232 0.633791 0.005729 0.063 Uiso 1 1 calc R U . . .
C41 C 0.8965(6) 0.6754(3) -0.0731(2) 0.0679(12) Uani 1 1 d . . . . .
H41A H 0.828092 0.711390 -0.078163 0.102 Uiso 1 1 calc R U . . .
H41B H 0.855425 0.617659 -0.111675 0.102 Uiso 1 1 calc R U . . .
H41C H 1.006972 0.698589 -0.079123 0.102 Uiso 1 1 calc R U . . .
C42 C 0.7259(5) 0.6345(3) 0.0153(3) 0.0658(12) Uani 1 1 d . . . . .
H42A H 0.728707 0.634793 0.065435 0.099 Uiso 1 1 calc R U . . .
H42B H 0.687794 0.575949 -0.022132 0.099 Uiso 1 1 calc R U . . .
H42C H 0.652843 0.668048 0.009480 0.099 Uiso 1 1 calc R U . . .
C43 C 1.2195(4) 0.8094(3) 0.0805(2) 0.0544(10) Uani 1 1 d . . . . .
H43 H 1.238546 0.813968 0.032066 0.065 Uiso 1 1 calc R U . . .
C44 C 1.2961(5) 0.7418(3) 0.0862(3) 0.0629(11) Uani 1 1 d . . . . .
H44A H 1.275025 0.734772 0.132501 0.094 Uiso 1 1 calc R U . . .
H44B H 1.412620 0.759147 0.086660 0.094 Uiso 1 1 calc R U . . .
H44C H 1.250297 0.687892 0.043290 0.094 Uiso 1 1 calc R U . . .
C45 C 1.2970(5) 0.8963(3) 0.1443(3) 0.0641(12) Uani 1 1 d . . . . .
H45A H 1.251103 0.939758 0.137712 0.096 Uiso 1 1 calc R U . . .
H45B H 1.413532 0.910717 0.143701 0.096 Uiso 1 1 calc R U . . .
H45C H 1.275861 0.893806 0.192295 0.096 Uiso 1 1 calc R U . . .
C46 C 0.8703(4) 0.7545(2) 0.5134(2) 0.0478(9) Uani 1 1 d . . . . .
C47 C 0.8614(4) 0.7463(3) 0.5707(2) 0.0491(9) Uani 1 1 d . . . . .
C48 C 0.6553(6) 0.6700(3) 0.6601(3) 0.0746(14) Uani 1 1 d . . . . .
H48 H 0.655581 0.665271 0.709345 0.089 Uiso 1 1 calc R U . . .
C49 C 0.6098(7) 0.5799(4) 0.5994(4) 0.104(2) Uani 1 1 d . . . . .
H49A H 0.604886 0.582126 0.550129 0.156 Uiso 1 1 calc R U . . .
H49B H 0.504326 0.549477 0.604703 0.156 Uiso 1 1 calc R U . . .
H49C H 0.690839 0.550066 0.604363 0.156 Uiso 1 1 calc R U . . .
C50 C 0.5257(6) 0.7167(4) 0.6543(4) 0.0930(18) Uani 1 1 d . . . . .
H50A H 0.554785 0.774123 0.694052 0.139 Uiso 1 1 calc R U . . .
H50B H 0.421285 0.685400 0.659714 0.139 Uiso 1 1 calc R U . . .
H50C H 0.518879 0.720168 0.605559 0.139 Uiso 1 1 calc R U . . .
C51 C 0.9046(5) 0.8452(3) 0.7356(2) 0.0613(11) Uani 1 1 d . . . . .
H51 H 0.817264 0.870764 0.726013 0.074 Uiso 1 1 calc R U . . .
C52 C 1.0619(6) 0.8999(3) 0.7291(3) 0.0786(14) Uani 1 1 d . . . . .
H52A H 1.152018 0.878587 0.740249 0.118 Uiso 1 1 calc R U . . .
H52B H 1.075824 0.958790 0.764760 0.118 Uiso 1 1 calc R U . . .
H52C H 1.058967 0.897513 0.678257 0.118 Uiso 1 1 calc R U . . .
C53 C 0.9009(7) 0.8490(4) 0.8138(3) 0.0814(15) Uani 1 1 d . . . . .
H53A H 0.800332 0.811365 0.815569 0.122 Uiso 1 1 calc R U . . .
H53B H 0.907435 0.907376 0.848676 0.122 Uiso 1 1 calc R U . . .
H53C H 0.992601 0.830596 0.827962 0.122 Uiso 1 1 calc R U . . .
C54 C 1.0239(6) 0.6801(3) 0.6672(3) 0.0672(12) Uani 1 1 d . . . . .
H54 H 1.126820 0.725704 0.684366 0.081 Uiso 1 1 calc R U . . .
C55 C 1.0454(6) 0.6128(3) 0.5936(3) 0.0770(14) Uani 1 1 d . . . . .
H55A H 1.135902 0.590191 0.601897 0.116 Uiso 1 1 calc R U . . .
H55B H 1.067322 0.638328 0.557410 0.116 Uiso 1 1 calc R U . . .
H55C H 0.946860 0.566570 0.574115 0.116 Uiso 1 1 calc R U . . .
C56 C 1.0071(9) 0.6432(4) 0.7271(3) 0.103(2) Uani 1 1 d . . . . .
H56A H 0.999291 0.687727 0.774938 0.154 Uiso 1 1 calc R U . . .
H56B H 1.101606 0.622166 0.732629 0.154 Uiso 1 1 calc R U . . .
H56C H 0.909813 0.596358 0.711857 0.154 Uiso 1 1 calc R U . . .
C57 C -0.4091(4) 0.4518(3) 0.1644(3) 0.0607(11) Uani 1 1 d . . . . .
H57A H -0.433892 0.444029 0.111925 0.073 Uiso 1 1 calc R U . . .
H57B H -0.473963 0.488825 0.194849 0.073 Uiso 1 1 calc R U . . .
C58 C -0.4566(5) 0.3659(3) 0.1691(3) 0.0693(13) Uani 1 1 d . . . . .
H58A H -0.424320 0.373969 0.221106 0.083 Uiso 1 1 calc R U . . .
H58B H -0.575457 0.345342 0.158379 0.083 Uiso 1 1 calc R U . . .
C59 C -0.3879(5) 0.2993(3) 0.1189(3) 0.0718(13) Uani 1 1 d . . . . .
H59A H -0.268905 0.318926 0.128687 0.086 Uiso 1 1 calc R U . . .
H59B H -0.422580 0.288788 0.066434 0.086 Uiso 1 1 calc R U . . .
C60 C -0.4413(7) 0.2162(4) 0.1298(4) 0.0880(17) Uani 1 1 d . . . . .
H60A H -0.409989 0.229008 0.183065 0.106 Uiso 1 1 calc R U . . .
H60B H -0.560379 0.198027 0.119711 0.106 Uiso 1 1 calc R U . . .
C61 C -0.3806(8) 0.1440(4) 0.0852(5) 0.107(2) Uani 1 1 d . . . . .
H61A H -0.261415 0.161307 0.093465 0.128 Uiso 1 1 calc R U . . .
H61B H -0.416691 0.127776 0.031620 0.128 Uiso 1 1 calc R U . . .
C62 C -0.4361(10) 0.0685(4) 0.1036(5) 0.117(2) Uani 1 1 d . . . . .
H62A H -0.384601 0.023826 0.075287 0.175 Uiso 1 1 calc R U . . .
H62B H -0.553266 0.047284 0.090471 0.175 Uiso 1 1 calc R U . . .
H62C H -0.406616 0.085047 0.157264 0.175 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C36 1.842(4) . ?
Si1 C40 1.882(4) . ?
Si1 C43 1.886(4) . ?
Si1 C37 1.890(5) . ?
Si2 C47 1.844(4) . ?
Si2 C48 1.866(5) . ?
Si2 C54 1.883(5) . ?
Si2 C51 1.903(5) . ?
O1 C6 1.215(5) . ?
O2 C7 1.214(5) . ?
N1 C1 1.303(4) . ?
N1 C20 1.389(4) . ?
N2 C6 1.402(5) . ?
N2 C7 1.408(5) . ?
N2 C57 1.482(4) . ?
N3 C14 1.305(5) . ?
N3 C15 1.381(4) . ?
N4 C34 1.331(5) . ?
N4 C17 1.360(4) . ?
N5 C21 1.328(5) . ?
N5 C18 1.355(4) . ?
C1 C14 1.451(5) . ?
C1 C2 1.484(5) . ?
C2 C3 1.369(5) . ?
C2 C10 1.403(5) . ?
C3 C4 1.411(5) . ?
C4 C5 1.381(6) . ?
C5 C9 1.402(5) . ?
C5 C6 1.489(5) . ?
C7 C8 1.472(5) . ?
C8 C13 1.391(6) . ?
C8 C9 1.409(5) . ?
C9 C10 1.393(5) . ?
C10 C11 1.410(5) . ?
C11 C12 1.374(5) . ?
C11 C14 1.479(5) . ?
C12 C13 1.418(5) . ?
C15 C16 1.415(5) . ?
C15 C20 1.425(5) . ?
C16 C17 1.423(5) . ?
C16 C46 1.430(5) . ?
C17 C18 1.413(5) . ?
C18 C19 1.425(5) . ?
C19 C20 1.404(5) . ?
C19 C35 1.424(5) . ?
C21 C34 1.420(5) . ?
C21 C22 1.467(5) . ?
C22 C23 1.397(6) . ?
C22 C27 1.407(5) . ?
C23 C24 1.379(5) . ?
C24 C25 1.390(6) . ?
C25 C26 1.369(6) . ?
C26 C27 1.403(5) . ?
C27 C28 1.460(6) . ?
C28 C29 1.412(5) . ?
C28 C33 1.414(5) . ?
C29 C30 1.359(6) . ?
C30 C31 1.395(6) . ?
C31 C32 1.381(5) . ?
C32 C33 1.381(6) . ?
C33 C34 1.470(5) . ?
C35 C36 1.203(5) . ?
C37 C39 1.526(6) . ?
C37 C38 1.534(6) . ?
C40 C42 1.529(6) . ?
C40 C41 1.532(6) . ?
C43 C44 1.515(7) . ?
C43 C45 1.538(6) . ?
C46 C47 1.188(5) . ?
C48 C49 1.525(8) . ?
C48 C50 1.544(8) . ?
C51 C53 1.509(7) . ?
C51 C52 1.522(7) . ?
C54 C55 1.525(7) . ?
C54 C56 1.542(8) . ?
C57 C58 1.520(7) . ?
C58 C59 1.468(7) . ?
C59 C60 1.536(8) . ?
C60 C61 1.457(9) . ?
C61 C62 1.496(9) . ?

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
C36 Si1 C40 106.21(18) . . ?
C36 Si1 C43 105.74(17) . . ?
C40 Si1 C43 111.85(19) . . ?
C36 Si1 C37 107.44(18) . . ?
C40 Si1 C37 115.60(18) . . ?
C43 Si1 C37 109.40(18) . . ?
C47 Si2 C48 108.5(2) . . ?
C47 Si2 C54 107.6(2) . . ?
C48 Si2 C54 113.0(3) . . ?
C47 Si2 C51 105.5(2) . . ?
C48 Si2 C51 111.1(2) . . ?
C54 Si2 C51 110.9(2) . . ?
C1 N1 C20 114.0(3) . . ?
C6 N2 C7 126.6(3) . . ?
C6 N2 C57 117.4(3) . . ?
C7 N2 C57 116.0(3) . . ?
C14 N3 C15 114.0(3) . . ?
C34 N4 C17 116.8(3) . . ?
C21 N5 C18 117.1(3) . . ?
N1 C1 C14 124.1(3) . . ?
N1 C1 C2 127.7(3) . . ?
C14 C1 C2 108.2(3) . . ?
C3 C2 C10 119.8(3) . . ?
C3 C2 C1 135.8(3) . . ?
C10 C2 C1 104.5(3) . . ?
C2 C3 C4 118.7(4) . . ?
C5 C4 C3 121.6(4) . . ?
C4 C5 C9 120.0(3) . . ?
C4 C5 C6 122.2(4) . . ?
C9 C5 C6 117.8(3) . . ?
O1 C6 N2 121.5(3) . . ?
O1 C6 C5 122.3(4) . . ?
N2 C6 C5 116.1(3) . . ?
O2 C7 N2 120.4(3) . . ?
O2 C7 C8 123.2(4) . . ?
N2 C7 C8 116.3(3) . . ?
C13 C8 C9 119.8(3) . . ?
C13 C8 C7 122.2(4) . . ?
C9 C8 C7 118.0(3) . . ?
C10 C9 C5 117.8(3) . . ?
C10 C9 C8 117.3(3) . . ?
C5 C9 C8 124.8(3) . . ?
C9 C10 C2 122.0(3) . . ?
C9 C10 C11 123.3(3) . . ?
C2 C10 C11 114.7(3) . . ?
C12 C11 C10 118.9(3) . . ?
C12 C11 C14 136.3(3) . . ?
C10 C11 C14 104.8(3) . . ?
C11 C12 C13 118.8(3) . . ?
C8 C13 C12 121.8(4) . . ?
N3 C14 C1 123.4(3) . . ?
N3 C14 C11 128.7(3) . . ?
C1 C14 C11 107.9(3) . . ?
N3 C15 C16 117.5(3) . . ?
N3 C15 C20 122.7(3) . . ?
C16 C15 C20 119.7(3) . . ?
C15 C16 C17 118.9(3) . . ?
C15 C16 C46 120.8(3) . . ?
C17 C16 C46 120.2(3) . . ?
N4 C17 C18 121.1(3) . . ?
N4 C17 C16 118.1(3) . . ?
C18 C17 C16 120.8(3) . . ?
N5 C18 C17 121.4(3) . . ?
N5 C18 C19 118.3(3) . . ?
C17 C18 C19 120.3(3) . . ?
C20 C19 C18 118.6(3) . . ?
C20 C19 C35 120.5(3) . . ?
C18 C19 C35 120.8(3) . . ?
N1 C20 C19 117.0(3) . . ?
N1 C20 C15 121.6(3) . . ?
C19 C20 C15 121.4(3) . . ?
N5 C21 C34 121.7(3) . . ?
N5 C21 C22 118.3(3) . . ?
C34 C21 C22 120.0(3) . . ?
C23 C22 C27 120.4(3) . . ?
C23 C22 C21 120.1(3) . . ?
C27 C22 C21 119.5(3) . . ?
C24 C23 C22 121.0(3) . . ?
C23 C24 C25 119.0(4) . . ?
C26 C25 C24 120.5(3) . . ?
C25 C26 C27 122.0(3) . . ?
C26 C27 C22 117.1(4) . . ?
C26 C27 C28 122.5(3) . . ?
C22 C27 C28 120.4(3) . . ?
C29 C28 C33 116.8(4) . . ?
C29 C28 C27 122.3(3) . . ?
C33 C28 C27 120.9(3) . . ?
C30 C29 C28 121.6(4) . . ?
C29 C30 C31 120.9(3) . . ?
C32 C31 C30 118.8(4) . . ?
C31 C32 C33 121.0(4) . . ?
C32 C33 C28 120.8(3) . . ?
C32 C33 C34 120.5(3) . . ?
C28 C33 C34 118.7(3) . . ?
N4 C34 C21 122.0(3) . . ?
N4 C34 C33 117.6(3) . . ?
C21 C34 C33 120.5(3) . . ?
C36 C35 C19 177.2(4) . . ?
C35 C36 Si1 178.8(3) . . ?
C39 C37 C38 110.5(4) . . ?
C39 C37 Si1 113.5(3) . . ?
C38 C37 Si1 114.5(3) . . ?
C42 C40 C41 111.4(3) . . ?
C42 C40 Si1 113.8(3) . . ?
C41 C40 Si1 112.0(3) . . ?
C44 C43 C45 110.7(3) . . ?
C44 C43 Si1 111.1(3) . . ?
C45 C43 Si1 110.3(3) . . ?
C47 C46 C16 175.1(5) . . ?
C46 C47 Si2 176.8(3) . . ?
C49 C48 C50 110.0(5) . . ?
C49 C48 Si2 113.9(4) . . ?
C50 C48 Si2 110.8(4) . . ?
C53 C51 C52 111.5(4) . . ?
C53 C51 Si2 114.3(4) . . ?
C52 C51 Si2 111.0(3) . . ?
C55 C54 C56 110.0(5) . . ?
C55 C54 Si2 114.6(3) . . ?
C56 C54 Si2 112.9(4) . . ?
N2 C57 C58 112.4(4) . . ?
C59 C58 C57 116.1(4) . . ?
C58 C59 C60 111.4(5) . . ?
C61 C60 C59 118.4(5) . . ?
C60 C61 C62 112.9(7) . . ?

_refine_diff_density_max         0.594
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.112

####################################################################### 
# 
# 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_dengll_0919_auto
_database_code_depnum_ccdc_archive 'CCDC 2150586'
loop_
_audit_author_name
_audit_author_address
denglanlan
;Northwest Normal University
China
;
_audit_update_record             
;
2022-02-07 deposited with the CCDC.	2022-04-19 downloaded from the CCDC.
;
_audit_creation_date             2021-09-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        BQD-AP
_chemical_formula_moiety         'C60 H63 N5 O2 Si2'
_chemical_formula_sum            'C60 H63 N5 O2 Si2'
_chemical_formula_weight         942.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 1 2/m 1'
_space_group_name_Hall           '-I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   15.5906(7)
_cell_length_b                   23.3490(7)
_cell_length_c                   16.1770(9)
_cell_angle_alpha                90
_cell_angle_beta                 114.138(6)
_cell_angle_gamma                90
_cell_volume                     5373.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10296
_cell_measurement_temperature    149.97(11)
_cell_measurement_theta_max      75.4980
_cell_measurement_theta_min      3.2890
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25004
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         88.186
_diffrn_reflns_theta_min         3.318
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.97(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -84.00   0.50    1.20    --  -45.45 -55.00  88.00   52
  2  ω    -41.00 -16.00   0.50    1.20    --  -45.45  55.00-128.00   50
  3  ω     31.00 117.00   0.50    1.20    --   45.45  55.00-128.00  172
  4  ω    -26.00  60.00   0.50    1.20    --   45.45 -55.00  88.00  172
  5  ω   -172.00 -91.00   0.50    4.00    -- -100.00 -55.00  88.00  162
  6  ω    -66.00 -29.00   0.50    4.00    -- -100.00  55.00-128.00   74
  7  ω    145.00 174.00   0.50    4.00    --  107.75  55.00-128.00   58
  8  ω   -116.00 -48.00   0.50    1.20    --  -45.45-179.00-120.00  136
  9  ω     -9.00  23.00   0.50    1.20    --   45.45 -19.00 -60.00   64
 10  ω   -172.00 -92.00   0.50    4.00    -- -100.00 -99.00-150.00  160
 11  ω    -73.00 -29.00   0.50    4.00    -- -100.00 125.00  90.00   88
 12  ω   -122.00 -84.00   0.50    4.00    -- -100.00 -77.00-180.00   76
 13  ω   -164.00-124.00   0.50    4.00    -- -100.00 -77.00-180.00   80
 14  ω    -69.00 -44.00   0.50    4.00    -- -100.00  57.00  60.00   50
 15  ω   -166.00 -83.00   0.50    4.00    -- -100.00-125.00-180.00  166
 16  ω    -68.00 -30.00   0.50    4.00    -- -100.00  57.00  90.00   76
 17  ω    -68.00 -43.00   0.50    4.00    -- -100.00  57.00 150.00   50
 18  ω    -64.00 -39.00   0.50    4.00    -- -100.00  57.00  30.00   50
 19  ω     36.00  61.00   0.50    4.00    --  107.75 -57.00  30.00   50
 20  ω    127.00 174.00   0.50    4.00    --  107.75  37.00 -30.00   94
 21  ω     37.00  62.00   0.50    4.00    --  107.75 -57.00 120.00   50
 22  ω     39.00 103.00   0.50    4.00    --  107.75 -77.00-180.00  128
 23  ω     85.00 139.00   0.50    4.00    --  107.75  77.00 -30.00  108
 24  ω     39.00 102.00   0.50    4.00    --  107.75 -99.00 -90.00  126
 25  ω    103.00 130.00   0.50    4.00    --  107.75  55.00-128.00   54
 26  ω    -92.00 -36.00   0.50    1.20    --  -47.57 -57.00   0.00  112
 27  ω     17.00  84.00   0.50    1.20    --   47.57-125.00 120.00  134
 28  ω    -23.00  38.00   0.50    1.20    --   47.57 -37.00-150.00  122
 29  ω     92.00 120.00   0.50    1.20    --   47.57  57.00  30.00   56
 30  ω     33.00  80.00   0.50    1.20    --   47.57  57.00  30.00   94
 31  ω   -172.00-139.00   0.50    4.00    -- -100.00 -37.00 -90.00   66
 32  ω   -123.00 -97.00   0.50    4.00    -- -100.00 -37.00 120.00   52
 33  ω   -115.00 -88.00   0.50    4.00    -- -100.00 -46.00 -19.49   54
 34  ω   -171.00-137.00   0.50    4.00    -- -100.00 -77.00  30.00   68
 35  ω   -106.00 -77.00   0.50    4.00    -- -100.00 -77.00 -30.00   58
 36  ω    -69.00 -44.00   0.50    4.00    -- -100.00  57.00   0.00   50
 37  ω   -130.00 -92.00   0.50    4.00    -- -100.00 -99.00  60.00   76
 38  ω   -119.00 -93.00   0.50    4.00    -- -100.00 -37.00   0.00   52
 39  ω   -129.00 -91.00   0.50    4.00    -- -100.00 -57.00  30.00   76
 40  ω   -165.00-126.00   0.50    4.00    -- -100.00 -77.00   0.00   78
 41  ω    -69.00 -35.00   0.50    4.00    -- -100.00  57.00 -90.00   68
 42  ω   -105.00 -80.00   0.50    4.00    -- -100.00 -77.00  30.00   50
 43  ω    -69.00 -44.00   0.50    4.00    -- -100.00  57.00  30.00   50
 44  ω   -116.00 -85.00   0.50    4.00    -- -100.00 -63.00 -24.98   62
 45  ω   -103.00 -77.00   0.50    4.00    -- -100.00 -77.00   0.00   52
 46  ω   -171.00-125.00   0.50    4.00    -- -100.00 -77.00 -30.00   92
 47  ω   -169.00-135.00   0.50    4.00    -- -100.00 -37.00 120.00   68
 48  ω   -114.00 -88.00   0.50    4.00    -- -100.00 -37.00 -30.00   52
 49  ω   -165.00-152.50   0.50    4.00    -- -100.00 -99.00  60.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0105109000
_diffrn_orient_matrix_UB_12      0.0413179000
_diffrn_orient_matrix_UB_13      0.0694462000
_diffrn_orient_matrix_UB_21      0.1004790000
_diffrn_orient_matrix_UB_22      -0.0148342000
_diffrn_orient_matrix_UB_23      0.0679794000
_diffrn_orient_matrix_UB_31      0.0389708000
_diffrn_orient_matrix_UB_32      0.0492347000
_diffrn_orient_matrix_UB_33      -0.0380520000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4018
_reflns_number_total             5460
_reflns_odcompleteness_completeness 98.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.00007(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5460
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0861
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1357P)²+9.3883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2363
_refine_ls_wR_factor_ref         0.2589
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C23-C24
 1.55 with sigma of 0.01
3. Others
 Fixed Sof: H19A(0.5) H19B(0.5) H20A(0.5) H20B(0.5) H21A(0.5) H21B(0.5)
 C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5)
4.a Ternary CH refined with riding coordinates:
 C27(H27), C30(H30), C33(H33)
4.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C16(H16), C17(H17)
4.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.31064(6) 0.24851(4) 0.55435(7) 0.0517(3) Uani 1 1 d . . . . .
O1 O 0.99413(17) 0.59771(11) 0.81225(18) 0.0637(7) Uani 1 1 d . . . . .
N1 N 0.13605(19) 0.43782(12) 0.45256(19) 0.0532(7) Uani 1 1 d . . . . .
N2 N 0.47189(19) 0.43799(12) 0.59530(19) 0.0532(7) Uani 1 1 d . . . . .
N3 N 0.9930(3) 0.500000 0.8092(3) 0.0557(9) Uani 1 2 d S T P . .
C1 C -0.0390(2) 0.44959(15) 0.3798(2) 0.0559(8) Uani 1 1 d . . . . .
C2 C -0.0824(3) 0.39741(17) 0.3609(3) 0.0627(9) Uani 1 1 d . . . . .
H2 H -0.046947 0.362954 0.375182 0.075 Uiso 1 1 calc R U . . .
C3 C -0.1820(3) 0.39619(18) 0.3194(3) 0.0669(10) Uani 1 1 d . . . . .
H3 H -0.212973 0.360147 0.306887 0.080 Uiso 1 1 calc R U . . .
C4 C -0.2351(3) 0.44497(18) 0.2967(3) 0.0660(10) Uani 1 1 d . . . . .
H4 H -0.301664 0.442131 0.267995 0.079 Uiso 1 1 calc R U . . .
C5 C -0.1920(3) 0.500000 0.3154(4) 0.0596(12) Uani 1 2 d S T P . .
C6 C -0.0935(3) 0.500000 0.3570(3) 0.0551(11) Uani 1 2 d S T P . .
C7 C 0.0592(2) 0.46892(15) 0.4205(2) 0.0541(8) Uani 1 1 d . . . . .
C8 C 0.2183(2) 0.46982(15) 0.4877(2) 0.0521(7) Uani 1 1 d . . . . .
C9 C 0.3039(2) 0.43854(15) 0.5257(2) 0.0519(8) Uani 1 1 d . . . . .
C10 C 0.3894(2) 0.46986(14) 0.5608(2) 0.0508(7) Uani 1 1 d . . . . .
C11 C 0.5487(2) 0.46877(14) 0.6267(2) 0.0519(8) Uani 1 1 d . . . . .
C12 C 0.6472(2) 0.44934(14) 0.6671(2) 0.0525(8) Uani 1 1 d . . . . .
C13 C 0.7008(3) 0.500000 0.6898(3) 0.0525(10) Uani 1 2 d S T P . .
C14 C 0.7987(3) 0.500000 0.7305(3) 0.0532(11) Uani 1 2 d S T P . .
C15 C 0.8447(2) 0.55339(14) 0.7491(2) 0.0527(8) Uani 1 1 d . . . . .
C16 C 0.7922(2) 0.60345(15) 0.7265(2) 0.0560(8) Uani 1 1 d . . . . .
H16 H 0.823967 0.639247 0.739264 0.067 Uiso 1 1 calc R U . . .
C17 C 0.6925(2) 0.39729(15) 0.6849(2) 0.0570(8) Uani 1 1 d . . . . .
H17 H 0.657744 0.362553 0.669691 0.068 Uiso 1 1 calc R U . . .
C18 C 0.9486(3) 0.55368(14) 0.7923(2) 0.0562(8) Uani 1 1 d . . . . .
C19 C 1.0975(3) 0.500000 0.8496(4) 0.0588(12) Uani 1 2 d S T P . .
H19A H 1.119882 0.534253 0.828180 0.071 Uiso 0.5 1 calc R U P . .
H19B H 1.119882 0.465747 0.828180 0.071 Uiso 0.5 1 calc R U P . .
C20 C 1.1400(3) 0.500000 0.9522(4) 0.0607(12) Uani 1 2 d S T P . .
H20A H 1.118616 0.465668 0.974367 0.073 Uiso 0.5 1 calc R U P . .
H20B H 1.118616 0.534332 0.974367 0.073 Uiso 0.5 1 calc R U P . .
C21 C 1.2473(4) 0.500000 0.9891(4) 0.0673(14) Uani 1 2 d S T P . .
H21A H 1.267576 0.465780 0.965640 0.081 Uiso 0.5 1 calc R U P . .
H21B H 1.267576 0.534220 0.965640 0.081 Uiso 0.5 1 calc R U P . .
C22 C 1.2963(4) 0.500000 1.0912(5) 0.0811(17) Uani 1 2 d S T P A .
H22 H 1.268(4) 0.461(3) 1.113(4) 0.13(2) Uiso 1 1 d . . . . .
C23 C 1.4019(6) 0.500000 1.1297(6) 0.124(3) Uani 1 2 d DS T P . .
C24 C 1.4541(9) 0.5475(6) 1.1140(12) 0.154(7) Uani 0.5 1 d D . P A 1
H24A H 1.438215 0.550808 1.049045 0.231 Uiso 0.5 1 calc R U P A 1
H24B H 1.521634 0.540412 1.146565 0.231 Uiso 0.5 1 calc R U P A 1
H24C H 1.437445 0.583076 1.136016 0.231 Uiso 0.5 1 calc R U P A 1
C25 C 0.3044(2) 0.37794(15) 0.5308(2) 0.0518(8) Uani 1 1 d . . . . .
C26 C 0.3069(2) 0.32700(15) 0.5388(2) 0.0551(8) Uani 1 1 d . . . . .
C27 C 0.3445(3) 0.21764(15) 0.4644(3) 0.0585(8) Uani 1 1 d . . . . .
H27 H 0.405803 0.236014 0.473846 0.070 Uiso 1 1 calc R U . . .
C28 C 0.2769(3) 0.23336(18) 0.3678(3) 0.0681(10) Uani 1 1 d . . . . .
H28A H 0.218668 0.211375 0.350847 0.102 Uiso 1 1 calc R U . . .
H28B H 0.306119 0.224388 0.325998 0.102 Uiso 1 1 calc R U . . .
H28C H 0.262736 0.274390 0.364776 0.102 Uiso 1 1 calc R U . . .
C29 C 0.3636(4) 0.15343(18) 0.4729(3) 0.0801(12) Uani 1 1 d . . . . .
H29A H 0.406725 0.144302 0.535223 0.120 Uiso 1 1 calc R U . . .
H29B H 0.391945 0.141947 0.431388 0.120 Uiso 1 1 calc R U . . .
H29C H 0.304333 0.132750 0.457464 0.120 Uiso 1 1 calc R U . . .
C30 C 0.1905(3) 0.22825(19) 0.5477(3) 0.0690(10) Uani 1 1 d . . . . .
H30 H 0.184564 0.247824 0.600065 0.083 Uiso 1 1 calc R U . . .
C31 C 0.1108(3) 0.2513(3) 0.4640(4) 0.114(2) Uani 1 1 d . . . . .
H31A H 0.119757 0.292483 0.458643 0.170 Uiso 1 1 calc R U . . .
H31B H 0.050934 0.244822 0.468810 0.170 Uiso 1 1 calc R U . . .
H31C H 0.110144 0.231594 0.410230 0.170 Uiso 1 1 calc R U . . .
C32 C 0.1793(4) 0.1649(3) 0.5610(5) 0.115(2) Uani 1 1 d . . . . .
H32A H 0.180971 0.143423 0.509610 0.173 Uiso 1 1 calc R U . . .
H32B H 0.119098 0.158191 0.565043 0.173 Uiso 1 1 calc R U . . .
H32C H 0.230747 0.151994 0.617074 0.173 Uiso 1 1 calc R U . . .
C33 C 0.4036(3) 0.23277(18) 0.6707(3) 0.0613(9) Uani 1 1 d . . . . .
H33 H 0.403306 0.190462 0.680195 0.074 Uiso 1 1 calc R U . . .
C34 C 0.3827(3) 0.2613(2) 0.7445(3) 0.0757(11) Uani 1 1 d . . . . .
H34A H 0.381557 0.302916 0.736690 0.114 Uiso 1 1 calc R U . . .
H34B H 0.431571 0.251045 0.803797 0.114 Uiso 1 1 calc R U . . .
H34C H 0.321439 0.248256 0.740684 0.114 Uiso 1 1 calc R U . . .
C35 C 0.5013(3) 0.2487(2) 0.6790(3) 0.0843(14) Uani 1 1 d . . . . .
H35A H 0.514691 0.228425 0.632520 0.126 Uiso 1 1 calc R U . . .
H35B H 0.547916 0.237890 0.739135 0.126 Uiso 1 1 calc R U . . .
H35C H 0.504413 0.290118 0.670610 0.126 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C26 1.847(4) . ?
Si1 C27 1.883(4) . ?
Si1 C30 1.892(4) . ?
Si1 C33 1.883(4) . ?
O1 C18 1.216(4) . ?
N1 C7 1.312(4) . ?
N1 C8 1.389(4) . ?
N2 C10 1.390(4) . ?
N2 C11 1.308(4) . ?
N3 C18 1.404(4) . ?
N3 C18 1.404(4) 6_565 ?
N3 C19 1.487(6) . ?
C1 C2 1.366(5) . ?
C1 C6 1.410(4) . ?
C1 C7 1.469(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.417(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.367(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.424(4) . ?
C5 C6 1.401(7) . ?
C7 C7 1.451(7) 6_565 ?
C8 C8 1.409(7) 6_565 ?
C8 C9 1.422(5) . ?
C9 C10 1.419(5) . ?
C9 C25 1.417(5) . ?
C10 C10 1.408(7) 6_565 ?
C11 C11 1.458(7) 6_565 ?
C11 C12 1.472(5) . ?
C12 C13 1.408(4) . ?
C12 C17 1.376(5) . ?
C13 C14 1.393(7) . ?
C14 C15 1.408(4) 6_565 ?
C14 C15 1.408(4) . ?
C15 C16 1.387(5) . ?
C15 C18 1.479(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.420(5) 6_565 ?
C17 H17 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.514(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.529(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.511(9) . ?
C22 H22 1.12(6) . ?
C22 C23 1.503(10) . ?
C23 C24 1.457(9) . ?
C23 C24 1.457(8) 6_565 ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.195(5) . ?
C27 H27 1.0000 . ?
C27 C28 1.529(5) . ?
C27 C29 1.524(5) . ?
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 H30 1.0000 . ?
C30 C31 1.513(7) . ?
C30 C32 1.516(7) . ?
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 H33 1.0000 . ?
C33 C34 1.514(6) . ?
C33 C35 1.520(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
C26 Si1 C27 106.14(16) . . ?
C26 Si1 C30 105.34(17) . . ?
C26 Si1 C33 107.35(17) . . ?
C27 Si1 C30 116.39(18) . . ?
C33 Si1 C27 110.67(17) . . ?
C33 Si1 C30 110.37(18) . . ?
C7 N1 C8 113.9(3) . . ?
C11 N2 C10 114.3(3) . . ?
C18 N3 C18 126.4(4) . 6_565 ?
C18 N3 C19 116.8(2) . . ?
C18 N3 C19 116.8(2) 6_565 . ?
C2 C1 C6 119.7(3) . . ?
C2 C1 C7 134.8(3) . . ?
C6 C1 C7 105.5(3) . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.1(4) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.4(4) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.9(4) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C4 128.9(5) . 6_565 ?
C6 C5 C4 115.6(2) . . ?
C6 C5 C4 115.6(2) . 6_565 ?
C1 C6 C1 113.2(4) 6_565 . ?
C5 C6 C1 123.4(2) . 6_565 ?
C5 C6 C1 123.4(2) . . ?
N1 C7 C1 128.5(3) . . ?
N1 C7 C7 123.6(2) . 6_565 ?
C7 C7 C1 107.9(2) 6_565 . ?
N1 C8 C8 122.54(19) . 6_565 ?
N1 C8 C9 116.5(3) . . ?
C8 C8 C9 120.91(19) 6_565 . ?
C10 C9 C8 118.1(3) . . ?
C25 C9 C8 121.3(3) . . ?
C25 C9 C10 120.6(3) . . ?
N2 C10 C9 116.6(3) . . ?
N2 C10 C10 122.37(18) . 6_565 ?
C10 C10 C9 121.01(19) 6_565 . ?
N2 C11 C11 123.32(19) . 6_565 ?
N2 C11 C12 128.7(3) . . ?
C11 C11 C12 107.95(18) 6_565 . ?
C13 C12 C11 104.9(3) . . ?
C17 C12 C11 135.9(3) . . ?
C17 C12 C13 119.2(3) . . ?
C12 C13 C12 114.3(4) 6_565 . ?
C14 C13 C12 122.8(2) . 6_565 ?
C14 C13 C12 122.8(2) . . ?
C13 C14 C15 117.7(2) . 6_565 ?
C13 C14 C15 117.7(2) . . ?
C15 C14 C15 124.6(4) . 6_565 ?
C14 C15 C18 118.0(3) . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 C18 122.3(3) . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.9(3) . 6_565 ?
C17 C16 H16 119.1 6_565 . ?
C12 C17 C16 118.6(3) . 6_565 ?
C12 C17 H17 120.7 . . ?
C16 C17 H17 120.7 6_565 . ?
O1 C18 N3 121.0(3) . . ?
O1 C18 C15 122.5(3) . . ?
N3 C18 C15 116.5(3) . . ?
N3 C19 H19A 109.0 . . ?
N3 C19 H19B 109.0 . . ?
N3 C19 C20 113.0(4) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C19 C20 C21 110.2(4) . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C20 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 C20 114.2(5) . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C21 C22 H22 105(3) . . ?
C23 C22 C21 115.5(6) . . ?
C23 C22 H22 112(3) . . ?
C24 C23 C22 121.5(7) . . ?
C24 C23 C22 121.5(7) 6_565 . ?
C24 C23 C24 99.0(16) 6_565 . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C9 177.3(4) . . ?
C25 C26 Si1 178.4(3) . . ?
Si1 C27 H27 105.6 . . ?
C28 C27 Si1 113.8(3) . . ?
C28 C27 H27 105.6 . . ?
C29 C27 Si1 114.4(3) . . ?
C29 C27 H27 105.6 . . ?
C29 C27 C28 110.8(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30 105.6 . . ?
C31 C30 Si1 113.2(3) . . ?
C31 C30 H30 105.6 . . ?
C31 C30 C32 112.0(4) . . ?
C32 C30 Si1 113.8(4) . . ?
C32 C30 H30 105.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33 107.2 . . ?
C34 C33 Si1 112.1(3) . . ?
C34 C33 H33 107.2 . . ?
C34 C33 C35 110.7(3) . . ?
C35 C33 Si1 112.0(3) . . ?
C35 C33 H33 107.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
N1 C8 C9 C10 178.9(3) . . . . ?
N1 C8 C9 C25 -2.8(5) . . . . ?
N2 C11 C12 C13 -179.4(4) . . . . ?
N2 C11 C12 C17 0.9(7) . . . . ?
N3 C19 C20 C21 180.000(2) . . . . ?
C1 C2 C3 C4 1.0(6) . . . . ?
C2 C1 C6 C1 -179.4(3) . . . 6_565 ?
C2 C1 C6 C5 0.1(7) . . . . ?
C2 C1 C7 N1 -1.0(7) . . . . ?
C2 C1 C7 C7 179.2(4) . . . 6_565 ?
C2 C3 C4 C5 -1.0(7) . . . . ?
C3 C4 C5 C4 179.7(4) . . . 6_565 ?
C3 C4 C5 C6 0.5(7) . . . . ?
C4 C5 C6 C1 -0.1(7) . . . . ?
C4 C5 C6 C1 179.4(4) . . . 6_565 ?
C4 C5 C6 C1 0.1(7) 6_565 . . 6_565 ?
C4 C5 C6 C1 -179.4(4) 6_565 . . . ?
C6 C1 C2 C3 -0.6(6) . . . . ?
C6 C1 C7 N1 179.9(4) . . . . ?
C6 C1 C7 C7 0.1(3) . . . 6_565 ?
C7 N1 C8 C8 -0.6(3) . . . 6_565 ?
C7 N1 C8 C9 178.4(3) . . . . ?
C7 C1 C2 C3 -179.6(4) . . . . ?
C7 C1 C6 C1 -0.1(6) . . . 6_565 ?
C7 C1 C6 C5 179.4(4) . . . . ?
C8 N1 C7 C1 -179.2(3) . . . . ?
C8 N1 C7 C7 0.6(3) . . . 6_565 ?
C8 C8 C9 C10 -2.1(4) 6_565 . . . ?
C8 C8 C9 C25 176.3(2) 6_565 . . . ?
C8 C9 C10 N2 -178.4(3) . . . . ?
C8 C9 C10 C10 2.1(4) . . . 6_565 ?
C10 N2 C11 C11 0.6(4) . . . 6_565 ?
C10 N2 C11 C12 -179.5(3) . . . . ?
C11 N2 C10 C9 179.9(3) . . . . ?
C11 N2 C10 C10 -0.6(3) . . . 6_565 ?
C11 C11 C12 C13 0.4(3) 6_565 . . . ?
C11 C11 C12 C17 -179.2(4) 6_565 . . . ?
C11 C12 C13 C12 -0.8(6) . . . 6_565 ?
C11 C12 C13 C14 179.7(4) . . . . ?
C11 C12 C17 C16 -179.8(4) . . . 6_565 ?
C12 C13 C14 C15 0.2(7) . . . 6_565 ?
C12 C13 C14 C15 179.3(4) . . . . ?
C12 C13 C14 C15 -0.2(7) 6_565 . . . ?
C12 C13 C14 C15 -179.3(4) 6_565 . . 6_565 ?
C13 C12 C17 C16 0.6(5) . . . 6_565 ?
C13 C14 C15 C16 -0.2(6) . . . . ?
C13 C14 C15 C18 -179.9(4) . . . . ?
C14 C15 C16 C17 0.1(6) . . . 6_565 ?
C14 C15 C18 O1 -178.6(4) . . . . ?
C14 C15 C18 N3 1.5(5) . . . . ?
C15 C14 C15 C16 178.9(3) 6_565 . . . ?
C15 C14 C15 C18 -0.8(7) 6_565 . . . ?
C16 C15 C18 O1 1.6(6) . . . . ?
C16 C15 C18 N3 -178.3(3) . . . . ?
C17 C12 C13 C12 179.0(3) . . . 6_565 ?
C17 C12 C13 C14 -0.6(7) . . . . ?
C18 N3 C18 O1 177.7(3) 6_565 . . . ?
C18 N3 C18 C15 -2.4(7) 6_565 . . . ?
C18 N3 C19 C20 89.9(3) . . . . ?
C18 N3 C19 C20 -89.9(3) 6_565 . . . ?
C18 C15 C16 C17 179.8(3) . . . 6_565 ?
C19 N3 C18 O1 -2.0(6) . . . . ?
C19 N3 C18 C15 177.9(4) . . . . ?
C19 C20 C21 C22 180.000(3) . . . . ?
C20 C21 C22 C23 180.000(3) . . . . ?
C21 C22 C23 C24 63.2(11) . . . . ?
C21 C22 C23 C24 -63.2(11) . . . 6_565 ?
C25 C9 C10 N2 3.2(5) . . . . ?
C25 C9 C10 C10 -176.3(2) . . . 6_565 ?
C26 Si1 C27 C28 -58.5(3) . . . . ?
C26 Si1 C27 C29 172.7(3) . . . . ?
C26 Si1 C30 C31 51.9(4) . . . . ?
C26 Si1 C30 C32 -178.7(4) . . . . ?
C26 Si1 C33 C34 59.7(3) . . . . ?
C26 Si1 C33 C35 -65.4(3) . . . . ?
C27 Si1 C30 C31 -65.4(4) . . . . ?
C27 Si1 C30 C32 64.1(4) . . . . ?
C27 Si1 C33 C34 175.1(3) . . . . ?
C27 Si1 C33 C35 50.0(4) . . . . ?
C30 Si1 C27 C28 58.3(3) . . . . ?
C30 Si1 C27 C29 -70.5(3) . . . . ?
C30 Si1 C33 C34 -54.6(4) . . . . ?
C30 Si1 C33 C35 -179.7(3) . . . . ?
C33 Si1 C27 C28 -174.6(3) . . . . ?
C33 Si1 C27 C29 56.5(3) . . . . ?
C33 Si1 C30 C31 167.4(4) . . . . ?
C33 Si1 C30 C32 -63.1(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.169 0.000 20.0 3.5 ?
2 0.077 0.148 0.299 12.7 0.1 ?
3 -0.077 0.148 0.701 12.7 0.1 ?
4 0.000 0.831 0.000 20.0 3.5 ?
5 0.077 0.852 0.299 12.7 0.1 ?
6 -0.077 0.852 0.701 12.7 0.1 ?
7 0.132 0.000 0.611 14.9 0.2 ?
8 0.368 0.500 0.889 14.9 0.2 ?
9 0.423 0.352 0.201 12.7 0.1 ?
10 0.423 0.648 0.201 12.7 0.1 ?
11 0.500 0.331 0.500 20.0 3.5 ?
12 0.500 0.669 0.500 20.0 3.5 ?
13 0.577 0.352 0.799 12.7 0.1 ?
14 0.577 0.648 0.799 12.7 0.1 ?
15 0.632 0.500 0.111 14.9 0.2 ?
16 0.868 0.000 0.389 14.9 0.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.622
_oxdiff_exptl_absorpt_empirical_full_min 0.366
####################################################################### 
# 
# 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_denglanlan_1025-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2150828'
loop_
_audit_author_name
_audit_author_address
denglanlan
;Northwest Normal University
China
;
_audit_update_record             
;
2022-02-08 deposited with the CCDC.	2022-04-19 downloaded from the CCDC.
;
_audit_creation_date             2021-10-25
_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        BQD-TZ
_chemical_formula_moiety         'C48 H59 N5 O2 S Si2'
_chemical_formula_sum            'C48 H59 N5 O2 S Si2'
_chemical_formula_weight         826.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.0570(2)
_cell_length_b                   17.2302(4)
_cell_length_c                   17.4330(3)
_cell_angle_alpha                102.994(2)
_cell_angle_beta                 99.015(2)
_cell_angle_gamma                100.350(2)
_cell_volume                     2270.21(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12970
_cell_measurement_temperature    149.99(11)
_cell_measurement_theta_max      77.1310
_cell_measurement_theta_min      2.6840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.474
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29210
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.463
_diffrn_reflns_theta_min         2.658
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00 -65.00   0.50    1.20    --  -47.57 137.00  55.00   50
  2  ω    -87.00 -61.00   0.50    1.20    --  -47.57 132.00-121.00   52
  3  ω     54.00 102.00   0.50    1.20    --   47.57-137.00  -8.00   96
  4  ω     72.00 119.00   0.50    1.20    --   47.57 137.00  55.00   94
  5  ω     50.00  92.00   0.50    1.20    --   47.57-132.00 168.00   84
  6  ω     74.00 120.00   0.50    1.20    --   47.57 132.00-121.00   92
  7  ω   -118.00 -72.00   0.50    2.30    -- -100.00 137.00  55.00   92
  8  ω   -169.00 -79.00   0.50    2.30    -- -100.00-132.00 168.00  180
  9  ω   -114.00 -89.00   0.50    2.30    -- -100.00 132.00-121.00   50
 10  ω   -124.00 -99.00   0.50    2.30    -- -100.00-137.00  -8.00   50
 11  ω     83.00 119.00   0.50    2.30    --  107.75-137.00  -8.00   72
 12  ω    123.00 148.00   0.50    2.30    --  107.75 132.00-121.00   50
 13  ω     35.00 116.00   0.50    2.30    --  107.75-132.00 168.00  162
 14  ω     76.00 126.00   0.50    2.30    --  107.75 137.00  55.00  100
 15  ω   -114.00 -35.00   0.50    1.20    --  -47.57 -57.00 120.00  158
 16  ω    -27.00  27.00   0.50    1.20    --  -47.57  19.00  60.00  108
 17  ω     -9.00  21.00   0.50    1.20    --   47.57 -19.00-120.00   60
 18  ω     26.00  96.00   0.50    1.20    --   47.57  77.00-120.00  140
 19  ω    -27.00  23.00   0.50    1.20    --   47.57 -19.00 -30.00  100
 20  ω    -75.00 -28.00   0.50    2.30    -- -100.00 125.00 150.00   94
 21  ω   -166.00 -92.00   0.50    2.30    -- -100.00 -99.00 -60.00  148
 22  ω   -106.00 -80.00   0.50    2.30    -- -100.00  77.00-120.00   52
 23  ω    -69.00 -29.00   0.50    2.30    -- -100.00  57.00 120.00   80
 24  ω   -173.00-127.00   0.50    2.30    -- -100.00 -37.00-180.00   92
 25  ω    -65.00 -39.00   0.50    2.30    -- -100.00  77.00-120.00   52
 26  ω   -101.00 -76.00   0.50    2.30    -- -100.00 125.00 150.00   50
 27  ω    -58.00 -28.00   0.50    2.30    -- -100.00  57.00 -90.00   60
 28  ω   -115.00 -88.00   0.50    2.30    -- -100.00 -37.00-180.00   54
 29  ω   -171.00-101.00   0.50    2.30    -- -100.00 -37.00   0.00  140
 30  ω   -175.00 -97.00   0.50    2.30    -- -100.00 -19.00  30.00  156
 31  ω     73.00  98.00   0.50    2.30    --  107.75 -99.00  60.00   50
 32  ω     37.00  69.00   0.50    2.30    --  107.75 -99.00  60.00   64
 33  ω    112.00 172.00   0.50    2.30    --  107.75  19.00-120.00  120
 34  ω     42.00  83.00   0.50    2.30    --  107.75 -77.00-150.00   82
 35  ω     37.00  62.00   0.50    2.30    --  107.75 -57.00 -60.00   50
 36  ω     71.00 104.00   0.50    2.30    --  107.75 -99.00 150.00   66
 37  ω     71.00 101.00   0.50    2.30    --  107.75 -99.00 -30.00   60
 38  ω     36.00  63.00   0.50    2.30    --  107.75 -99.00 -30.00   54
 39  ω     43.00  97.00   0.50    2.30    --  107.75 -99.00  30.00  108
 40  ω     40.00  92.00   0.50    2.30    --  107.75 -99.00   0.00  104
 41  ω     35.00  62.00   0.50    2.30    --  107.75 -57.00 120.00   54
 42  ω     35.00  61.00   0.50    2.30    --  107.75 -57.00-120.00   52
 43  ω     81.00 106.00   0.50    2.30    --  107.75 -99.00-180.00   50
 44  ω    100.00 152.00   0.50    2.30    --  107.75  37.00 120.00  104
 45  ω     40.00  66.00   0.50    2.30    --  107.75 -99.00-180.00   52
 46  ω     38.00  63.00   0.50    2.30    --  107.75 -57.00-150.00   50
 47  ω     36.00  61.00   0.50    2.30    --  107.75 -57.00 -30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0466059000
_diffrn_orient_matrix_UB_12      -0.0590024000
_diffrn_orient_matrix_UB_13      -0.0848086000
_diffrn_orient_matrix_UB_21      -0.0017374000
_diffrn_orient_matrix_UB_22      0.0729101000
_diffrn_orient_matrix_UB_23      -0.0373400000
_diffrn_orient_matrix_UB_31      0.1930616000
_diffrn_orient_matrix_UB_32      0.0080381000
_diffrn_orient_matrix_UB_33      -0.0012065000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7582
_reflns_number_total             9098
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         9098
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.049
_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)+(0.0730P)²+0.7220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1412
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si2-C46 \\sim Si2-C49
 with sigma of 0.02
 C43-C46 \\sim C43-C49
 with sigma of 0.02
 C46-C48 \\sim C49-C48
 with sigma of 0.02
 C46-C48 \\sim C46-C50
 with sigma of 0.02
 C48-C49 \\sim C50-C49
 with sigma of 0.02
 C43-C46 \\sim C51-C46
 with sigma of 0.02
 C43-C49 \\sim C51-C49
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C51) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C48) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C43(0.7) H43A(0.7) H43B(0.7) H43C(0.7) C46(0.65) H46(0.65)
 C48(0.35) H48A(0.35) H48B(0.35) H48C(0.35) C49(0.35) H49(0.35) C50(0.65)
 H50A(0.65) H50B(0.65) H50C(0.65) C51(0.3) H51A(0.3) H51B(0.3) H51C(0.3)
5.a Ternary CH refined with riding coordinates:
 C22(H22), C25(H25), C29(H29), C33(H33), C38(H38), C46(H46), C49(H49)
5.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C32(H32A,H32B), C34(H34A,H34B), C35(H35A,H35B)
5.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C16(H16), C18(H18)
5.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.08212(6) 0.28634(3) 0.09552(3) 0.03471(13) Uani 1 1 d . . . . .
Si1 Si -0.07987(6) 0.67028(3) 0.20256(3) 0.03082(14) Uani 1 1 d . . . . .
Si2 Si 0.41219(8) 0.11768(4) 0.38139(4) 0.04082(16) Uani 1 1 d D . . . .
O1 O 0.53750(19) 0.61113(10) 0.89690(9) 0.0419(4) Uani 1 1 d . . . . .
O2 O 0.24198(19) 0.79399(10) 0.82512(9) 0.0433(4) Uani 1 1 d . . . . .
N1 N 0.13836(18) 0.53106(9) 0.40976(9) 0.0258(3) Uani 1 1 d . . . . .
N2 N 0.29808(18) 0.40617(9) 0.45587(10) 0.0263(3) Uani 1 1 d . . . . .
N3 N 0.17332(19) 0.26359(10) 0.17350(10) 0.0317(4) Uani 1 1 d . . . . .
N4 N 0.3807(2) 0.69952(11) 0.86033(10) 0.0335(4) Uani 1 1 d . . . . .
N5 N 0.0365(2) 0.37193(11) 0.13388(10) 0.0323(4) Uani 1 1 d . . . . .
C1 C 0.2295(2) 0.40012(11) 0.37628(11) 0.0249(4) Uani 1 1 d . . . . .
C2 C 0.2019(2) 0.53401(11) 0.48374(11) 0.0258(4) Uani 1 1 d . . . . .
C3 C 0.0854(2) 0.45749(11) 0.27214(11) 0.0263(4) Uani 1 1 d . . . . .
C4 C 0.4161(2) 0.58366(12) 0.75814(12) 0.0294(4) Uani 1 1 d . . . . .
C5 C 0.2849(2) 0.47124(11) 0.50700(11) 0.0252(4) Uani 1 1 d . . . . .
C6 C 0.3261(2) 0.61459(11) 0.70035(11) 0.0274(4) Uani 1 1 d . . . . .
C7 C 0.0952(2) 0.38739(12) 0.21406(11) 0.0274(4) Uani 1 1 d . . . . .
C8 C 0.2389(2) 0.33070(11) 0.31860(12) 0.0265(4) Uani 1 1 d . . . . .
C9 C 0.0193(2) 0.52220(12) 0.24898(11) 0.0281(4) Uani 1 1 d . . . . .
C10 C 0.2944(2) 0.57089(11) 0.62006(11) 0.0268(4) Uani 1 1 d . . . . .
C11 C 0.2646(2) 0.68695(12) 0.71826(12) 0.0292(4) Uani 1 1 d . . . . .
C12 C 0.1471(2) 0.66741(12) 0.57515(12) 0.0288(4) Uani 1 1 d . . . . .
H12 H 0.086843 0.685784 0.533849 0.035 Uiso 1 1 calc R . . . .
C13 C 0.1511(2) 0.46303(11) 0.35309(11) 0.0250(4) Uani 1 1 d . . . . .
C14 C 0.3451(2) 0.49656(11) 0.59500(12) 0.0270(4) Uani 1 1 d . . . . .
C15 C 0.4686(2) 0.51085(12) 0.73374(12) 0.0304(4) Uani 1 1 d . . . . .
H15 H 0.530044 0.490492 0.773085 0.037 Uiso 1 1 calc R . . . .
C16 C 0.4331(2) 0.46642(12) 0.65203(12) 0.0285(4) Uani 1 1 d . . . . .
H16 H 0.469279 0.416664 0.636659 0.034 Uiso 1 1 calc R . . . .
C17 C 0.3070(2) 0.26623(12) 0.34027(12) 0.0293(4) Uani 1 1 d . . . . .
C18 C 0.1777(2) 0.71191(12) 0.65697(12) 0.0308(4) Uani 1 1 d . . . . .
H18 H 0.136710 0.760635 0.669939 0.037 Uiso 1 1 calc R . . . .
C19 C 0.1721(2) 0.32527(11) 0.23671(12) 0.0274(4) Uani 1 1 d . . . . .
C20 C 0.2074(2) 0.59659(11) 0.55715(12) 0.0269(4) Uani 1 1 d . . . . .
C21 C 0.4515(2) 0.63034(12) 0.84350(12) 0.0319(4) Uani 1 1 d . . . . .
C22 C -0.1960(2) 0.71516(13) 0.28193(13) 0.0361(4) Uani 1 1 d . . . . .
H22 H -0.312942 0.678336 0.270809 0.043 Uiso 1 1 calc R . . . .
C23 C 0.2933(2) 0.73235(13) 0.80399(13) 0.0336(4) Uani 1 1 d . . . . .
C24 C 0.3570(2) 0.20884(13) 0.35590(13) 0.0346(4) Uani 1 1 d . . . . .
C25 C -0.2155(3) 0.63718(13) 0.09759(13) 0.0357(4) Uani 1 1 d . . . . .
H25 H -0.217121 0.687179 0.077676 0.043 Uiso 1 1 calc R . . . .
C26 C -0.0281(2) 0.57795(13) 0.22829(12) 0.0331(4) Uani 1 1 d . . . . .
C27 C 0.5623(2) 0.81382(14) 0.97336(13) 0.0376(5) Uani 1 1 d . . . . .
H27A H 0.556473 0.850059 0.936738 0.045 Uiso 1 1 calc R . . . .
H27B H 0.666967 0.791732 0.970104 0.045 Uiso 1 1 calc R . . . .
C28 C 0.5761(3) 0.86339(15) 1.05900(13) 0.0432(5) Uani 1 1 d . . . . .
H28A H 0.571779 0.826044 1.094651 0.052 Uiso 1 1 calc R . . . .
H28B H 0.475331 0.888703 1.061019 0.052 Uiso 1 1 calc R . . . .
C29 C 0.5073(3) 0.06348(15) 0.29783(15) 0.0470(6) Uani 1 1 d . . . . .
H29 H 0.629170 0.094422 0.306545 0.056 Uiso 1 1 calc R . . . .
C30 C -0.4027(3) 0.59641(16) 0.09515(14) 0.0449(5) Uani 1 1 d . . . . .
H30A H -0.404994 0.547001 0.114277 0.067 Uiso 1 1 calc GR . . . .
H30B H -0.468982 0.581756 0.039797 0.067 Uiso 1 1 calc GR . . . .
H30C H -0.453736 0.634464 0.129814 0.067 Uiso 1 1 calc GR . . . .
C31 C -0.1058(3) 0.71671(16) 0.36661(14) 0.0458(5) Uani 1 1 d . . . . .
H31A H -0.090269 0.661828 0.367748 0.069 Uiso 1 1 calc GR . . . .
H31B H -0.176379 0.734466 0.405231 0.069 Uiso 1 1 calc GR . . . .
H31C H 0.007030 0.754830 0.381006 0.069 Uiso 1 1 calc GR . . . .
C32 C 0.4052(3) 0.74408(14) 0.94613(12) 0.0382(5) Uani 1 1 d . . . . .
H32A H 0.416406 0.705348 0.979828 0.046 Uiso 1 1 calc R . . . .
H32B H 0.301790 0.765783 0.954344 0.046 Uiso 1 1 calc R . . . .
C33 C 0.1316(3) 0.74393(16) 0.21025(16) 0.0473(6) Uani 1 1 d . . . . .
H33 H 0.161997 0.780350 0.266208 0.057 Uiso 1 1 calc R . . . .
C34 C 0.7405(3) 0.93034(16) 1.09096(15) 0.0484(6) Uani 1 1 d . . . . .
H34A H 0.749134 0.953800 1.149135 0.058 Uiso 1 1 calc R . . . .
H34B H 0.840790 0.905370 1.084993 0.058 Uiso 1 1 calc R . . . .
C35 C 0.7509(3) 0.99880(15) 1.04958(17) 0.0516(6) Uani 1 1 d . . . . .
H35A H 0.654256 1.025880 1.057725 0.062 Uiso 1 1 calc R . . . .
H35B H 0.737868 0.975486 0.991063 0.062 Uiso 1 1 calc R . . . .
C36 C -0.1366(3) 0.57997(18) 0.04062(15) 0.0538(6) Uani 1 1 d . . . . .
H36A H -0.019722 0.607837 0.040001 0.081 Uiso 1 1 calc GR . . . .
H36B H -0.207691 0.564823 -0.013776 0.081 Uiso 1 1 calc GR . . . .
H36C H -0.131877 0.530629 0.059189 0.081 Uiso 1 1 calc GR . . . .
C37 C -0.2232(3) 0.79986(15) 0.27780(18) 0.0536(6) Uani 1 1 d . . . . .
H37A H -0.111248 0.838655 0.291842 0.080 Uiso 1 1 calc GR . . . .
H37B H -0.294879 0.817894 0.315762 0.080 Uiso 1 1 calc GR . . . .
H37C H -0.280730 0.797303 0.223133 0.080 Uiso 1 1 calc GR . . . .
C38 C 0.2055(4) 0.05505(16) 0.3917(2) 0.0679(9) Uani 1 1 d . . . . .
H38 H 0.230324 0.002900 0.401567 0.081 Uiso 1 1 calc R . . . .
C39 C 0.4187(4) 0.06354(18) 0.21325(17) 0.0608(7) Uani 1 1 d . . . . .
H39A H 0.302849 0.028122 0.199289 0.091 Uiso 1 1 calc GR . . . .
H39B H 0.486437 0.043215 0.174258 0.091 Uiso 1 1 calc GR . . . .
H39C H 0.410248 0.119342 0.212190 0.091 Uiso 1 1 calc GR . . . .
C40 C 0.5157(4) -0.02428(18) 0.3011(2) 0.0685(8) Uani 1 1 d . . . . .
H40A H 0.587745 -0.022957 0.352426 0.103 Uiso 1 1 calc GR . . . .
H40B H 0.565435 -0.049604 0.256675 0.103 Uiso 1 1 calc GR . . . .
H40C H 0.399118 -0.056154 0.296446 0.103 Uiso 1 1 calc GR . . . .
C41 C 0.9204(4) 1.06236(18) 1.0808(2) 0.0713(9) Uani 1 1 d . . . . .
H41A H 0.924801 1.102769 1.049199 0.107 Uiso 1 1 calc GR . . . .
H41B H 1.016961 1.035409 1.075979 0.107 Uiso 1 1 calc GR . . . .
H41C H 0.928533 1.089769 1.137453 0.107 Uiso 1 1 calc GR . . . .
C42 C 0.1132(4) 0.79998(19) 0.1536(2) 0.0666(8) Uani 1 1 d . . . . .
H42A H 0.085619 0.767110 0.097593 0.100 Uiso 1 1 calc GR . . . .
H42B H 0.221708 0.840363 0.163079 0.100 Uiso 1 1 calc GR . . . .
H42C H 0.020401 0.828178 0.163887 0.100 Uiso 1 1 calc GR . . . .
C43 C 0.5652(7) 0.2424(3) 0.5351(3) 0.0510(11) Uani 0.7 1 d D U P A 1
H43A H 0.536711 0.281640 0.505073 0.076 Uiso 0.7 1 calc GR . P A 1
H43B H 0.668912 0.268238 0.577023 0.076 Uiso 0.7 1 calc GR . P A 1
H43C H 0.468889 0.224853 0.559887 0.076 Uiso 0.7 1 calc GR . P A 1
C44 C 0.2814(3) 0.7034(2) 0.1998(3) 0.0816(11) Uani 1 1 d . . . . .
H44A H 0.298169 0.672722 0.240348 0.122 Uiso 1 1 calc GR . . . .
H44B H 0.386248 0.745216 0.206359 0.122 Uiso 1 1 calc GR . . . .
H44C H 0.256697 0.665933 0.145941 0.122 Uiso 1 1 calc GR . . . .
C45 C 0.0656(5) 0.0323(2) 0.3152(3) 0.0918(13) Uani 1 1 d . . . . .
H45A H 0.045618 0.082195 0.300885 0.138 Uiso 1 1 calc GR . . . .
H45B H -0.041393 0.002205 0.324575 0.138 Uiso 1 1 calc GR . . . .
H45C H 0.102951 -0.001951 0.271239 0.138 Uiso 1 1 calc GR . . . .
C46 C 0.5980(5) 0.1681(2) 0.4776(2) 0.0404(8) Uani 0.65 1 d D U P A 1
H46 H 0.703497 0.188056 0.457805 0.048 Uiso 0.65 1 calc R . P A 1
C47 C 0.1372(5) 0.0971(2) 0.4643(2) 0.0941(13) Uani 1 1 d . . . . .
H47A H 0.220789 0.104167 0.514049 0.141 Uiso 1 1 calc GR . . . .
H47B H 0.027075 0.063233 0.466202 0.141 Uiso 1 1 calc GR . . . .
H47C H 0.120235 0.150682 0.458834 0.141 Uiso 1 1 calc GR . . . .
C48 C 0.7170(9) 0.1206(5) 0.4794(6) 0.0561(19) Uani 0.35 1 d D U P A 2
H48A H 0.717839 0.065519 0.448806 0.084 Uiso 0.35 1 calc GR . P A 2
H48B H 0.782294 0.131013 0.534450 0.084 Uiso 0.35 1 calc GR . P A 2
H48C H 0.770190 0.160848 0.453601 0.084 Uiso 0.35 1 calc GR . P A 2
C49 C 0.5324(9) 0.1274(5) 0.4814(4) 0.0391(14) Uani 0.35 1 d D U P A 2
H49 H 0.476309 0.081670 0.501821 0.047 Uiso 0.35 1 calc R . P A 2
C50 C 0.6406(5) 0.1054(3) 0.5226(3) 0.0547(10) Uani 0.65 1 d D U P A 1
H50A H 0.540338 0.084058 0.543207 0.082 Uiso 0.65 1 calc GR . P A 1
H50B H 0.738550 0.131494 0.567662 0.082 Uiso 0.65 1 calc GR . P A 1
H50C H 0.670440 0.060392 0.485917 0.082 Uiso 0.65 1 calc GR . P A 1
C51 C 0.5277(16) 0.2072(7) 0.5380(8) 0.053(3) Uani 0.3 1 d D U P A 2
H51A H 0.588151 0.252911 0.520843 0.079 Uiso 0.3 1 calc GR . P A 2
H51B H 0.584251 0.209377 0.592736 0.079 Uiso 0.3 1 calc GR . P A 2
H51C H 0.407607 0.211162 0.537203 0.079 Uiso 0.3 1 calc GR . P A 2


_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
S1 N3 1.6038(18) . ?
S1 N5 1.6078(17) . ?
Si1 C22 1.890(2) . ?
Si1 C25 1.884(2) . ?
Si1 C26 1.846(2) . ?
Si1 C33 1.899(2) . ?
Si2 C24 1.834(2) . ?
Si2 C29 1.891(2) . ?
Si2 C38 1.872(3) . ?
Si2 C46 1.974(4) . ?
Si2 C49 1.813(6) . ?
O1 C21 1.215(3) . ?
O2 C23 1.210(3) . ?
N1 C2 1.297(2) . ?
N1 C13 1.384(2) . ?
N2 C1 1.384(2) . ?
N2 C5 1.298(2) . ?
N3 C19 1.351(2) . ?
N4 C21 1.404(3) . ?
N4 C23 1.399(3) . ?
N4 C32 1.484(3) . ?
N5 C7 1.352(3) . ?
C1 C8 1.401(3) . ?
C1 C13 1.449(3) . ?
C2 C5 1.468(3) . ?
C2 C20 1.465(3) . ?
C3 C7 1.414(3) . ?
C3 C9 1.428(3) . ?
C3 C13 1.403(3) . ?
C4 C6 1.406(3) . ?
C4 C15 1.393(3) . ?
C4 C21 1.480(3) . ?
C5 C14 1.473(3) . ?
C6 C10 1.391(3) . ?
C6 C11 1.411(3) . ?
C7 C19 1.427(3) . ?
C8 C17 1.422(3) . ?
C8 C19 1.420(3) . ?
C9 C26 1.201(3) . ?
C10 C14 1.411(3) . ?
C10 C20 1.407(3) . ?
C11 C18 1.378(3) . ?
C11 C23 1.483(3) . ?
C12 C18 1.419(3) . ?
C12 C20 1.383(3) . ?
C14 C16 1.380(3) . ?
C15 C16 1.414(3) . ?
C17 C24 1.202(3) . ?
C22 C31 1.532(3) . ?
C22 C37 1.530(3) . ?
C25 C30 1.535(3) . ?
C25 C36 1.531(3) . ?
C27 C28 1.520(3) . ?
C27 C32 1.510(3) . ?
C28 C34 1.525(3) . ?
C29 C39 1.535(4) . ?
C29 C40 1.539(3) . ?
C33 C42 1.538(4) . ?
C33 C44 1.514(4) . ?
C34 C35 1.512(4) . ?
C35 C41 1.524(3) . ?
C38 C45 1.529(5) . ?
C38 C47 1.542(4) . ?
C43 C46 1.529(7) . ?
C46 C50 1.528(5) . ?
C48 C49 1.518(10) . ?
C49 C51 1.513(14) . ?

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 S1 N5 102.31(9) . . ?
C22 Si1 C33 109.86(11) . . ?
C25 Si1 C22 113.69(9) . . ?
C25 Si1 C33 112.28(10) . . ?
C26 Si1 C22 105.51(9) . . ?
C26 Si1 C25 107.39(9) . . ?
C26 Si1 C33 107.68(10) . . ?
C24 Si2 C29 108.10(10) . . ?
C24 Si2 C38 105.64(11) . . ?
C24 Si2 C46 100.85(13) . . ?
C29 Si2 C46 108.73(14) . . ?
C38 Si2 C29 112.92(12) . . ?
C38 Si2 C46 119.34(16) . . ?
C49 Si2 C24 119.0(2) . . ?
C49 Si2 C29 113.8(2) . . ?
C49 Si2 C38 96.7(3) . . ?
C2 N1 C13 115.22(16) . . ?
C5 N2 C1 115.05(15) . . ?
C19 N3 S1 105.55(13) . . ?
C21 N4 C32 117.16(17) . . ?
C23 N4 C21 126.45(17) . . ?
C23 N4 C32 116.36(17) . . ?
C7 N5 S1 105.30(13) . . ?
N2 C1 C8 117.43(16) . . ?
N2 C1 C13 121.54(17) . . ?
C8 C1 C13 121.03(17) . . ?
N1 C2 C5 123.30(17) . . ?
N1 C2 C20 128.76(17) . . ?
C20 C2 C5 107.94(16) . . ?
C7 C3 C9 121.23(18) . . ?
C13 C3 C7 117.54(17) . . ?
C13 C3 C9 121.15(17) . . ?
C6 C4 C21 118.17(18) . . ?
C15 C4 C6 119.55(18) . . ?
C15 C4 C21 122.28(18) . . ?
N2 C5 C2 123.42(17) . . ?
N2 C5 C14 128.86(17) . . ?
C2 C5 C14 107.72(16) . . ?
C4 C6 C11 124.41(18) . . ?
C10 C6 C4 117.99(17) . . ?
C10 C6 C11 117.61(18) . . ?
N5 C7 C3 125.21(17) . . ?
N5 C7 C19 113.48(17) . . ?
C3 C7 C19 121.30(18) . . ?
C1 C8 C17 122.02(18) . . ?
C1 C8 C19 117.52(16) . . ?
C19 C8 C17 120.43(17) . . ?
C26 C9 C3 176.49(19) . . ?
C6 C10 C14 122.79(18) . . ?
C6 C10 C20 122.86(17) . . ?
C20 C10 C14 114.34(17) . . ?
C6 C11 C23 117.79(18) . . ?
C18 C11 C6 119.77(18) . . ?
C18 C11 C23 122.43(18) . . ?
C20 C12 C18 118.21(18) . . ?
N1 C13 C1 121.44(17) . . ?
N1 C13 C3 117.28(16) . . ?
C3 C13 C1 121.28(17) . . ?
C10 C14 C5 104.83(16) . . ?
C16 C14 C5 136.22(17) . . ?
C16 C14 C10 118.94(18) . . ?
C4 C15 C16 121.83(18) . . ?
C14 C16 C15 118.89(18) . . ?
C24 C17 C8 176.5(2) . . ?
C11 C18 C12 122.33(18) . . ?
N3 C19 C7 113.35(18) . . ?
N3 C19 C8 125.34(17) . . ?
C8 C19 C7 121.31(17) . . ?
C10 C20 C2 105.14(16) . . ?
C12 C20 C2 135.62(18) . . ?
C12 C20 C10 119.22(17) . . ?
O1 C21 N4 120.88(19) . . ?
O1 C21 C4 122.78(19) . . ?
N4 C21 C4 116.35(18) . . ?
C31 C22 Si1 111.89(14) . . ?
C37 C22 Si1 112.45(16) . . ?
C37 C22 C31 111.0(2) . . ?
O2 C23 N4 120.98(19) . . ?
O2 C23 C11 122.4(2) . . ?
N4 C23 C11 116.62(17) . . ?
C17 C24 Si2 174.37(17) . . ?
C30 C25 Si1 112.36(14) . . ?
C36 C25 Si1 111.06(15) . . ?
C36 C25 C30 110.1(2) . . ?
C9 C26 Si1 174.17(19) . . ?
C32 C27 C28 111.98(17) . . ?
C27 C28 C34 113.50(18) . . ?
C39 C29 Si2 114.09(16) . . ?
C39 C29 C40 110.0(2) . . ?
C40 C29 Si2 112.72(17) . . ?
N4 C32 C27 112.80(16) . . ?
C42 C33 Si1 112.06(16) . . ?
C44 C33 Si1 114.24(19) . . ?
C44 C33 C42 111.0(2) . . ?
C35 C34 C28 114.4(2) . . ?
C34 C35 C41 112.7(2) . . ?
C45 C38 Si2 112.6(2) . . ?
C45 C38 C47 110.0(3) . . ?
C47 C38 Si2 112.3(2) . . ?
C43 C46 Si2 114.5(3) . . ?
C50 C46 Si2 111.6(3) . . ?
C50 C46 C43 110.6(4) . . ?
C48 C49 Si2 110.9(5) . . ?
C51 C49 Si2 110.5(6) . . ?
C51 C49 C48 110.8(7) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.911
_oxdiff_exptl_absorpt_empirical_full_min 0.438
