# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_108
_database_code_depnum_ccdc_archive 'CCDC 2181709'
loop_
_audit_author_name
_audit_author_address
'Alexander D. Volodin'
;Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-08-27 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_audit_creation_date             2022-06-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014/6
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H32 N2 O3 Si2'
_chemical_formula_sum            'C22 H32 N2 O3 Si2'
_chemical_formula_weight         428.67
_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 0.0026 0.0018 '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 0.0049 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0092 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0786 0.0778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   6.1230(12)
_cell_length_b                   11.555(2)
_cell_length_c                   17.020(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.03(3)
_cell_angle_gamma                90
_cell_volume                     1185.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2531
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.551
_cell_measurement_theta_min      2.244
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XSCALE (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.551
_diffrn_reflns_theta_max         27.373
_diffrn_reflns_theta_min         2.244
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rayonix SX 165 area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       
'Rayonix SX 165 area detector and Marexperts dtb goniostat'
_diffrn_measurement_device_type  'Marexperts dtb goniostat'
_diffrn_measurement_method       '/f scans'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.745
_diffrn_source                   synchrotron
_diffrn_source_type              
'Belok station, Kurchatov Center for Synchrotron Radiation and Nanotechnology, Moscow'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1580
_reflns_number_total             2342
_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       'XDS (Kabsch, 1988a, 1988b, 1993, 2010)'
_computing_data_collection       'APEX3 v2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'XDS (Kabsch, 1988a, 1988b, 1993, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0721
_refine_ls_restrained_S_all      1.064
_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)+(0.0767P)²+0.9681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1772
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O1(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_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
Si1 Si 0.42127(17) 0.12362(8) 0.46252(6) 0.0301(3) Uani 1 1 d . . . . .
O1 O 0.5413(13) -0.0015(11) 0.4920(6) 0.0362(17) Uani 0.5 1 d . . P A -1
O2 O 0.8426(5) 0.5926(2) 0.67224(18) 0.0483(8) Uani 1 1 d . . . . .
N1 N 1.1756(5) 0.5017(3) 0.69330(19) 0.0355(7) Uani 1 1 d . . . . .
C1 C 0.6010(6) 0.2369(3) 0.5201(2) 0.0284(8) Uani 1 1 d . . . . .
C2 C 0.6309(6) 0.3457(3) 0.4877(2) 0.0297(8) Uani 1 1 d . . . . .
H2 H 0.5646 0.3611 0.4340 0.036 Uiso 1 1 calc R U . . .
C3 C 0.7539(6) 0.4317(3) 0.5314(2) 0.0316(8) Uani 1 1 d . . . . .
H3 H 0.7694 0.5050 0.5078 0.038 Uiso 1 1 calc R U . . .
C4 C 0.8551(6) 0.4111(3) 0.6100(2) 0.0281(7) Uani 1 1 d . . . . .
C5 C 0.8308(6) 0.3018(3) 0.6424(2) 0.0337(8) Uani 1 1 d . . . . .
H5 H 0.9023 0.2855 0.6954 0.040 Uiso 1 1 calc R U . . .
C6 C 0.7054(6) 0.2174(3) 0.5990(2) 0.0317(8) Uani 1 1 d . . . . .
H6 H 0.6890 0.1444 0.6230 0.038 Uiso 1 1 calc R U . . .
C7 C 0.9601(6) 0.5092(3) 0.6609(2) 0.0341(8) Uani 1 1 d . . . . .
C8 C 1.3266(6) 0.4114(3) 0.6764(2) 0.0405(9) Uani 1 1 d . . . . .
H8A H 1.3744 0.3652 0.7246 0.061 Uiso 1 1 calc R U . . .
H8B H 1.4563 0.4469 0.6596 0.061 Uiso 1 1 calc R U . . .
H8C H 1.2506 0.3615 0.6337 0.061 Uiso 1 1 calc R U . . .
C9 C 1.2749(8) 0.5928(4) 0.7470(3) 0.0515(11) Uani 1 1 d . . . . .
H9A H 1.3988 0.6277 0.7259 0.077 Uiso 1 1 calc R U . . .
H9B H 1.3295 0.5599 0.7998 0.077 Uiso 1 1 calc R U . . .
H9C H 1.1634 0.6522 0.7513 0.077 Uiso 1 1 calc R U . . .
C10 C 0.4467(8) 0.1303(4) 0.3564(2) 0.0522(12) Uani 1 1 d . . . . .
H10A H 0.6020 0.1188 0.3511 0.078 Uiso 1 1 calc R U . . .
H10B H 0.3963 0.2061 0.3346 0.078 Uiso 1 1 calc R U . . .
H10C H 0.3552 0.0695 0.3269 0.078 Uiso 1 1 calc R U . . .
C11 C 0.1274(8) 0.1499(6) 0.4711(4) 0.0821(19) Uani 1 1 d . . . . .
H11A H 0.0326 0.0932 0.4385 0.123 Uiso 1 1 calc R U . . .
H11B H 0.0845 0.2281 0.4522 0.123 Uiso 1 1 calc R U . . .
H11C H 0.1098 0.1421 0.5270 0.123 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 O1 1.607(12) 3_656 ?
Si1 O1 1.659(12) . ?
Si1 C1 1.873(4) . ?
Si1 C10 1.842(4) . ?
Si1 C11 1.855(5) . ?
O2 C7 1.237(5) . ?
N1 C7 1.341(5) . ?
N1 C8 1.455(5) . ?
N1 C9 1.456(5) . ?
C1 C2 1.397(5) . ?
C1 C6 1.402(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(5) . ?
C4 C5 1.396(5) . ?
C4 C7 1.502(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(5) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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
O1 Si1 O1 21.6(3) 3_656 . ?
O1 Si1 C1 105.1(4) . . ?
O1 Si1 C1 109.9(4) 3_656 . ?
O1 Si1 C10 103.0(3) . . ?
O1 Si1 C10 118.7(4) 3_656 . ?
O1 Si1 C11 99.5(3) 3_656 . ?
O1 Si1 C11 120.2(3) . . ?
C10 Si1 C1 109.96(18) . . ?
C10 Si1 C11 108.6(3) . . ?
C11 Si1 C1 109.5(2) . . ?
C7 N1 C8 125.3(3) . . ?
C7 N1 C9 119.0(3) . . ?
C8 N1 C9 115.6(3) . . ?
C2 C1 Si1 121.9(3) . . ?
C2 C1 C6 116.9(3) . . ?
C6 C1 Si1 121.1(3) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.1(3) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 118.2(3) . . ?
C3 C4 C7 120.0(3) . . ?
C5 C4 C7 121.3(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.3(3) . . ?
C5 C6 H6 119.3 . . ?
O2 C7 N1 122.9(4) . . ?
O2 C7 C4 118.4(3) . . ?
N1 C7 C4 118.7(3) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
Si1 C1 C2 C3 176.5(3) . . . . ?
Si1 C1 C6 C5 -177.6(3) . . . . ?
O1 Si1 C1 C2 168.7(3) 3_656 . . . ?
O1 Si1 C1 C2 146.5(3) . . . . ?
O1 Si1 C1 C6 -13.7(4) 3_656 . . . ?
O1 Si1 C1 C6 -35.9(4) . . . . ?
C1 C2 C3 C4 0.7(5) . . . . ?
C2 C1 C6 C5 0.1(5) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C2 C3 C4 C7 -171.1(3) . . . . ?
C3 C4 C5 C6 -1.8(5) . . . . ?
C3 C4 C7 O2 58.8(5) . . . . ?
C3 C4 C7 N1 -122.4(4) . . . . ?
C4 C5 C6 C1 1.4(6) . . . . ?
C5 C4 C7 O2 -112.8(4) . . . . ?
C5 C4 C7 N1 66.0(5) . . . . ?
C6 C1 C2 C3 -1.2(5) . . . . ?
C7 C4 C5 C6 169.9(3) . . . . ?
C8 N1 C7 O2 -174.0(4) . . . . ?
C8 N1 C7 C4 7.3(5) . . . . ?
C9 N1 C7 O2 2.7(6) . . . . ?
C9 N1 C7 C4 -176.0(3) . . . . ?
C10 Si1 C1 C2 36.3(4) . . . . ?
C10 Si1 C1 C6 -146.1(3) . . . . ?
C11 Si1 C1 C2 -83.0(4) . . . . ?
C11 Si1 C1 C6 94.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ae1552
_database_code_depnum_ccdc_archive 'CCDC 2181708'
loop_
_audit_author_name
_audit_author_address
'Alexander D. Volodin'
;Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-08-27 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_audit_creation_date             2022-06-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H23 N O2 Si2'
_chemical_formula_sum            'C15 H23 N O2 Si2'
_chemical_formula_weight         305.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

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

_cell_length_a                   17.612(2)
_cell_length_b                   10.8605(14)
_cell_length_c                   9.0964(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.485(10)
_cell_angle_gamma                90
_cell_volume                     1739.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3358
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.807
_cell_measurement_theta_min      2.203
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1322 before and 0.0736 after correction.
The Ratio of minimum to maximum transmission is 0.7563.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1222
_diffrn_reflns_av_unetI/netI     0.1003
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            17232
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.294
_diffrn_reflns_theta_min         2.203
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'APEX QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2292
_reflns_number_total             3480
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0786
_refine_ls_restrained_S_all      1.085
_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)+(0.0100P)²+6.4056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1662
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C8(H8), C10(H10), C11(H11), C7(H7)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C1(H1A,H1B,H1C), C5(H5A,
 H5B,H5C)
2.d :
 C15(H15)
;
_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
Si1 Si 0.82905(8) 0.54853(12) 0.28027(13) 0.0242(3) Uani 1 1 d . . . . .
Si2 Si 0.87294(8) 0.40772(12) 0.57223(13) 0.0246(3) Uani 1 1 d . . . . .
O2 O 0.52110(19) 0.3495(3) -0.1258(3) 0.0246(8) Uani 1 1 d . . . . .
O1 O 0.86537(19) 0.4535(3) 0.4009(3) 0.0289(8) Uani 1 1 d . . . . .
N1 N 0.4863(2) 0.2744(3) 0.0944(4) 0.0229(9) Uani 1 1 d . . . . .
H1 H 0.4998 0.2578 0.1856 0.027 Uiso 1 1 calc R U . . .
C12 C 0.5349(3) 0.3330(4) 0.0072(4) 0.0196(10) Uani 1 1 d . . . . .
C9 C 0.6069(3) 0.3794(4) 0.0758(4) 0.0197(10) Uani 1 1 d . . . . .
C8 C 0.6677(3) 0.4073(4) -0.0146(5) 0.0259(11) Uani 1 1 d . . . . .
H8 H 0.6637 0.3930 -0.1174 0.031 Uiso 1 1 calc R U . . .
C10 C 0.6132(3) 0.4022(4) 0.2260(4) 0.0242(10) Uani 1 1 d . . . . .
H10 H 0.5718 0.3850 0.2891 0.029 Uiso 1 1 calc R U . . .
C11 C 0.6802(3) 0.4502(4) 0.2832(4) 0.0255(11) Uani 1 1 d . . . . .
H11 H 0.6838 0.4648 0.3860 0.031 Uiso 1 1 calc R U . . .
C13 C 0.4119(3) 0.2376(4) 0.0420(4) 0.0247(11) Uani 1 1 d . . . . .
H13A H 0.3878 0.3079 -0.0094 0.030 Uiso 1 1 calc R U . . .
H13B H 0.3799 0.2162 0.1272 0.030 Uiso 1 1 calc R U . . .
C6 C 0.7427(3) 0.4781(4) 0.1948(4) 0.0226(11) Uani 1 1 d . . . . .
C7 C 0.7343(3) 0.4559(4) 0.0441(5) 0.0252(11) Uani 1 1 d . . . . .
H7 H 0.7751 0.4744 -0.0197 0.030 Uiso 1 1 calc R U . . .
C14 C 0.4148(3) 0.1306(4) -0.0597(4) 0.0235(11) Uani 1 1 d . . . . .
C15 C 0.4197(3) 0.0468(5) -0.1390(5) 0.0287(11) Uani 1 1 d . . . . .
H15 H 0.4237 -0.0215 -0.2037 0.034 Uiso 1 1 calc R U . . .
C2 C 0.9025(3) 0.5818(5) 0.1421(5) 0.0315(12) Uani 1 1 d . . . . .
H2A H 0.9441 0.6280 0.1884 0.047 Uiso 1 1 calc R U . . .
H2B H 0.8802 0.6308 0.0622 0.047 Uiso 1 1 calc R U . . .
H2C H 0.9221 0.5043 0.1024 0.047 Uiso 1 1 calc R U . . .
C4 C 0.7779(3) 0.3724(5) 0.6478(5) 0.0345(13) Uani 1 1 d . . . . .
H4A H 0.7480 0.4483 0.6538 0.052 Uiso 1 1 calc R U . . .
H4B H 0.7837 0.3368 0.7462 0.052 Uiso 1 1 calc R U . . .
H4C H 0.7518 0.3135 0.5833 0.052 Uiso 1 1 calc R U . . .
C3 C 0.9182(3) 0.5307(5) 0.6842(5) 0.0338(12) Uani 1 1 d . . . . .
H3A H 0.9699 0.5451 0.6494 0.051 Uiso 1 1 calc R U . . .
H3B H 0.9199 0.5052 0.7876 0.051 Uiso 1 1 calc R U . . .
H3C H 0.8886 0.6068 0.6749 0.051 Uiso 1 1 calc R U . . .
C1 C 0.7992(3) 0.6931(5) 0.3727(6) 0.0444(15) Uani 1 1 d . . . . .
H1A H 0.7657 0.6733 0.4548 0.067 Uiso 1 1 calc R U . . .
H1B H 0.7720 0.7456 0.3021 0.067 Uiso 1 1 calc R U . . .
H1C H 0.8441 0.7368 0.4098 0.067 Uiso 1 1 calc R U . . .
C5 C 0.9321(3) 0.2673(5) 0.5700(5) 0.0390(14) Uani 1 1 d . . . . .
H5A H 0.9127 0.2105 0.4950 0.058 Uiso 1 1 calc R U . . .
H5B H 0.9305 0.2275 0.6666 0.058 Uiso 1 1 calc R U . . .
H5C H 0.9847 0.2895 0.5473 0.058 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 O1 1.633(3) . ?
Si1 C6 1.865(5) . ?
Si1 C2 1.847(5) . ?
Si1 C1 1.859(5) . ?
Si2 O1 1.640(3) . ?
Si2 C4 1.855(5) . ?
Si2 C3 1.856(5) . ?
Si2 C5 1.847(5) . ?
O2 C12 1.245(5) . ?
N1 H1 0.8800 . ?
N1 C12 1.333(5) . ?
N1 C13 1.447(6) . ?
C12 C9 1.496(6) . ?
C9 C8 1.390(6) . ?
C9 C10 1.392(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.388(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(7) . ?
C11 H11 0.9500 . ?
C11 C6 1.403(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.486(6) . ?
C6 C7 1.399(6) . ?
C7 H7 0.9500 . ?
C14 C15 1.164(6) . ?
C15 H15 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 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
O1 Si1 C6 109.53(19) . . ?
O1 Si1 C2 108.0(2) . . ?
O1 Si1 C1 109.9(2) . . ?
C2 Si1 C6 111.7(2) . . ?
C2 Si1 C1 110.2(3) . . ?
C1 Si1 C6 107.6(2) . . ?
O1 Si2 C4 110.4(2) . . ?
O1 Si2 C3 109.5(2) . . ?
O1 Si2 C5 106.3(2) . . ?
C4 Si2 C3 109.3(2) . . ?
C5 Si2 C4 110.1(2) . . ?
C5 Si2 C3 111.1(3) . . ?
Si1 O1 Si2 149.1(2) . . ?
C12 N1 H1 119.3 . . ?
C12 N1 C13 121.3(4) . . ?
C13 N1 H1 119.3 . . ?
O2 C12 N1 121.7(4) . . ?
O2 C12 C9 121.0(4) . . ?
N1 C12 C9 117.3(4) . . ?
C8 C9 C12 118.8(4) . . ?
C8 C9 C10 119.1(4) . . ?
C10 C9 C12 122.0(4) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 C9 120.5(4) . . ?
C7 C8 H8 119.7 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 118.8 . . ?
C10 C11 C6 122.4(4) . . ?
C6 C11 H11 118.8 . . ?
N1 C13 H13A 109.1 . . ?
N1 C13 H13B 109.1 . . ?
N1 C13 C14 112.7(4) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C11 C6 Si1 119.4(3) . . ?
C7 C6 Si1 124.0(4) . . ?
C7 C6 C11 116.5(4) . . ?
C8 C7 C6 121.7(4) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C15 C14 C13 177.7(5) . . ?
C14 C15 H15 180.0 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 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
Si1 C6 C7 C8 -177.6(4) . . . . ?
O2 C12 C9 C8 -19.2(6) . . . . ?
O2 C12 C9 C10 156.9(4) . . . . ?
O1 Si1 C6 C11 62.4(4) . . . . ?
O1 Si1 C6 C7 -120.8(4) . . . . ?
N1 C12 C9 C8 161.1(4) . . . . ?
N1 C12 C9 C10 -22.7(6) . . . . ?
C12 N1 C13 C14 73.6(5) . . . . ?
C12 C9 C8 C7 177.1(4) . . . . ?
C12 C9 C10 C11 -177.2(4) . . . . ?
C9 C8 C7 C6 0.1(7) . . . . ?
C9 C10 C11 C6 0.4(7) . . . . ?
C8 C9 C10 C11 -1.1(7) . . . . ?
C10 C9 C8 C7 0.8(7) . . . . ?
C10 C11 C6 Si1 177.5(4) . . . . ?
C10 C11 C6 C7 0.5(7) . . . . ?
C11 C6 C7 C8 -0.7(7) . . . . ?
C13 N1 C12 O2 -6.1(7) . . . . ?
C13 N1 C12 C9 173.5(4) . . . . ?
C6 Si1 O1 Si2 -95.2(5) . . . . ?
C2 Si1 O1 Si2 142.9(4) . . . . ?
C2 Si1 C6 C11 -178.0(4) . . . . ?
C2 Si1 C6 C7 -1.3(5) . . . . ?
C4 Si2 O1 Si1 56.0(5) . . . . ?
C3 Si2 O1 Si1 -64.4(5) . . . . ?
C1 Si1 O1 Si2 22.7(5) . . . . ?
C1 Si1 C6 C11 -57.0(4) . . . . ?
C1 Si1 C6 C7 119.7(4) . . . . ?
C5 Si2 O1 Si1 175.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ae652_o
_database_code_depnum_ccdc_archive 'CCDC 2181702'
loop_
_audit_author_name
_audit_author_address
'Alexander D. Volodin'
;Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-08-27 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_audit_creation_date             2022-06-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H32 N2 O3 Si2'
_chemical_formula_sum            'C24 H32 N2 O3 Si2'
_chemical_formula_weight         452.69
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.8135(17)
_cell_length_b                   13.780(3)
_cell_length_c                   18.422(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2491.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2736
_cell_measurement_temperature    140
_cell_measurement_theta_max      21.043
_cell_measurement_theta_min      2.548
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1413 before and 0.0824 after correction.
The Ratio of minimum to maximum transmission is 0.7247.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1739
_diffrn_reflns_av_unetI/netI     0.1817
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17722
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.122
_diffrn_reflns_theta_min         1.845
_diffrn_ambient_temperature      140
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2577
_reflns_number_total             4937
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.1(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4937
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1907
_refine_ls_R_factor_gt           0.1017
_refine_ls_restrained_S_all      1.028
_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)+5.9100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.2195
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9(5)
 0.1(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C22(H22A,H22B)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C7(H7), C8(H8), C16(H16), C5(H5), C19(H19), C4(H4), C20(H20),
 C17(H17), C11(H11), C23(H23)
3.c X=CH2 refined with riding coordinates:
 C24(H24A,H24B), C12(H12A,H12B)
3.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C1(H1A,H1B,H1C)
;
_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
Si1 Si 0.3138(3) 0.5458(2) 0.41182(16) 0.0415(7) Uani 1 1 d . . . . .
Si2 Si 0.2988(3) 0.5068(2) 0.24127(15) 0.0434(8) Uani 1 1 d . . . . .
O2 O 0.1615(7) 1.0291(5) 0.3696(4) 0.047(2) Uani 1 1 d . . . . .
O3 O 0.1605(8) 0.0546(5) 0.0991(4) 0.054(2) Uani 1 1 d . . . . .
O1 O 0.3275(9) 0.5131(5) 0.3274(4) 0.061(2) Uani 1 1 d . . . . .
N1 N 0.2961(8) 1.0454(6) 0.4688(4) 0.040(2) Uani 1 1 d . . . . .
H1 H 0.3464 1.0166 0.5020 0.048 Uiso 1 1 calc R U . . .
N2 N 0.1748(9) 0.0116(7) 0.2162(5) 0.051(2) Uani 1 1 d . . . . .
H2 H 0.1748 0.0311 0.2617 0.062 Uiso 1 1 calc R U . . .
C18 C 0.1976(11) 0.1812(7) 0.1868(5) 0.036(2) Uani 1 1 d . . . . .
C7 C 0.1467(10) 0.8227(8) 0.4011(5) 0.040(3) Uani 1 1 d . . . . .
H7 H 0.0611 0.8501 0.3884 0.047 Uiso 1 1 calc R U . . .
C9 C 0.2337(9) 0.9919(9) 0.4175(5) 0.041(3) Uani 1 1 d . . . . .
C6 C 0.2539(11) 0.8840(9) 0.4198(5) 0.041(3) Uani 1 1 d . . . . .
C8 C 0.1615(11) 0.7241(8) 0.4005(5) 0.042(3) Uani 1 1 d . . . . .
H8 H 0.0859 0.6841 0.3884 0.050 Uiso 1 1 calc R U . . .
C21 C 0.1775(11) 0.0768(9) 0.1656(6) 0.047(3) Uani 1 1 d . . . . .
C16 C 0.2181(12) 0.3106(8) 0.2714(6) 0.051(3) Uani 1 1 d . . . . .
H16 H 0.2119 0.3317 0.3204 0.061 Uiso 1 1 calc R U . . .
C5 C 0.3764(11) 0.8431(8) 0.4410(5) 0.036(3) Uani 1 1 d . . . . .
H5 H 0.4487 0.8834 0.4574 0.043 Uiso 1 1 calc R U . . .
C19 C 0.2355(11) 0.2465(8) 0.1313(6) 0.043(3) Uani 1 1 d . . . . .
H19 H 0.2426 0.2245 0.0826 0.052 Uiso 1 1 calc R U . . .
C15 C 0.2558(10) 0.3780(8) 0.2200(6) 0.041(3) Uani 1 1 d . . . . .
C4 C 0.3931(10) 0.7445(8) 0.4383(5) 0.039(3) Uani 1 1 d . . . . .
H4 H 0.4793 0.7182 0.4510 0.047 Uiso 1 1 calc R U . . .
C20 C 0.2620(12) 0.3418(9) 0.1477(5) 0.048(3) Uani 1 1 d . . . . .
H20 H 0.2854 0.3850 0.1095 0.058 Uiso 1 1 calc R U . . .
C3 C 0.2893(11) 0.6807(8) 0.4178(5) 0.044(3) Uani 1 1 d . . . . .
C10 C 0.2811(12) 1.1511(8) 0.4699(6) 0.049(3) Uani 1 1 d . . . . .
H10A H 0.2019 1.1684 0.5005 0.059 Uiso 1 1 calc R U . . .
H10B H 0.2625 1.1743 0.4200 0.059 Uiso 1 1 calc R U . . .
C2 C 0.1688(11) 0.4810(8) 0.4541(6) 0.054(3) Uani 1 1 d . . . . .
H2A H 0.0833 0.5037 0.4324 0.081 Uiso 1 1 calc R U . . .
H2B H 0.1677 0.4940 0.5064 0.081 Uiso 1 1 calc R U . . .
H2C H 0.1786 0.4111 0.4458 0.081 Uiso 1 1 calc R U . . .
C13 C 0.4552(12) 0.5445(9) 0.1915(7) 0.059(3) Uani 1 1 d . . . . .
H13A H 0.4808 0.6104 0.2062 0.089 Uiso 1 1 calc R U . . .
H13B H 0.4375 0.5433 0.1391 0.089 Uiso 1 1 calc R U . . .
H13C H 0.5298 0.4997 0.2029 0.089 Uiso 1 1 calc R U . . .
C17 C 0.1890(12) 0.2157(8) 0.2568(5) 0.049(3) Uani 1 1 d . . . . .
H17 H 0.1629 0.1733 0.2951 0.059 Uiso 1 1 calc R U . . .
C22 C 0.1719(13) -0.0926(9) 0.2018(7) 0.056(3) Uani 1 1 d . . . . .
H22A H 0.1140 -0.1053 0.1588 0.067 Uiso 1 1 calc R U . . .
H22B H 0.1309 -0.1266 0.2438 0.067 Uiso 1 1 calc R U . . .
C14 C 0.1528(12) 0.5838(9) 0.2165(8) 0.066(4) Uani 1 1 d . . . . .
H14A H 0.0776 0.5721 0.2504 0.099 Uiso 1 1 calc R U . . .
H14B H 0.1233 0.5682 0.1671 0.099 Uiso 1 1 calc R U . . .
H14C H 0.1798 0.6522 0.2190 0.099 Uiso 1 1 calc R U . . .
C11 C 0.4053(13) 1.2015(8) 0.4984(7) 0.053(3) Uani 1 1 d . . . . .
H11 H 0.4910 1.1883 0.4765 0.064 Uiso 1 1 calc R U . . .
C23 C 0.3122(15) -0.1320(9) 0.1883(8) 0.072(4) Uani 1 1 d . . . . .
H23 H 0.3575 -0.1108 0.1456 0.086 Uiso 1 1 calc R U . . .
C1 C 0.4741(11) 0.5109(9) 0.4581(7) 0.059(4) Uani 1 1 d . . . . .
H1A H 0.4950 0.4429 0.4474 0.089 Uiso 1 1 calc R U . . .
H1B H 0.4636 0.5193 0.5106 0.089 Uiso 1 1 calc R U . . .
H1C H 0.5487 0.5522 0.4407 0.089 Uiso 1 1 calc R U . . .
C24 C 0.3767(14) -0.1920(9) 0.2294(7) 0.067(4) Uani 1 1 d . . . . .
H24A H 0.3354 -0.2152 0.2727 0.080 Uiso 1 1 calc R U . . .
H24B H 0.4656 -0.2130 0.2165 0.080 Uiso 1 1 calc R U . . .
C12 C 0.4001(14) 1.2620(9) 0.5516(7) 0.067(4) Uani 1 1 d . . . . .
H12A H 0.3153 1.2761 0.5742 0.081 Uiso 1 1 calc R U . . .
H12B H 0.4810 1.2926 0.5683 0.081 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 O1 1.625(7) . ?
Si1 C3 1.877(11) . ?
Si1 C2 1.851(11) . ?
Si1 C1 1.853(11) . ?
Si2 O1 1.614(7) . ?
Si2 C15 1.866(11) . ?
Si2 C13 1.862(11) . ?
Si2 C14 1.840(11) . ?
O2 C9 1.243(11) . ?
O3 C21 1.275(12) . ?
N1 H1 0.8800 . ?
N1 C9 1.346(12) . ?
N1 C10 1.464(13) . ?
N2 H2 0.8800 . ?
N2 C21 1.293(13) . ?
N2 C22 1.461(14) . ?
C18 C21 1.504(14) . ?
C18 C19 1.413(13) . ?
C18 C17 1.377(12) . ?
C7 H7 0.9500 . ?
C7 C6 1.394(14) . ?
C7 C8 1.366(14) . ?
C9 C6 1.500(16) . ?
C6 C5 1.383(14) . ?
C8 H8 0.9500 . ?
C8 C3 1.426(14) . ?
C16 H16 0.9500 . ?
C16 C15 1.376(14) . ?
C16 C17 1.366(14) . ?
C5 H5 0.9500 . ?
C5 C4 1.371(14) . ?
C19 H19 0.9500 . ?
C19 C20 1.372(14) . ?
C15 C20 1.423(14) . ?
C4 H4 0.9500 . ?
C4 C3 1.398(13) . ?
C20 H20 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.498(16) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C17 H17 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.501(18) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.288(15) . ?
C23 H23 0.9500 . ?
C23 C24 1.287(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C24 H24A 0.9500 . ?
C24 H24B 0.9500 . ?
C12 H12A 0.9500 . ?
C12 H12B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Si1 C3 110.0(4) . . ?
O1 Si1 C2 109.4(5) . . ?
O1 Si1 C1 107.3(5) . . ?
C2 Si1 C3 110.7(5) . . ?
C2 Si1 C1 109.5(5) . . ?
C1 Si1 C3 109.8(5) . . ?
O1 Si2 C15 107.2(4) . . ?
O1 Si2 C13 109.0(5) . . ?
O1 Si2 C14 110.4(6) . . ?
C13 Si2 C15 110.4(5) . . ?
C14 Si2 C15 108.7(5) . . ?
C14 Si2 C13 111.0(6) . . ?
Si2 O1 Si1 160.3(6) . . ?
C9 N1 H1 119.7 . . ?
C9 N1 C10 120.6(9) . . ?
C10 N1 H1 119.7 . . ?
C21 N2 H2 118.3 . . ?
C21 N2 C22 123.5(10) . . ?
C22 N2 H2 118.3 . . ?
C19 C18 C21 117.2(9) . . ?
C17 C18 C21 124.4(9) . . ?
C17 C18 C19 118.3(10) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C8 C7 C6 121.7(10) . . ?
O2 C9 N1 122.2(11) . . ?
O2 C9 C6 120.3(9) . . ?
N1 C9 C6 117.5(9) . . ?
C7 C6 C9 119.6(10) . . ?
C5 C6 C7 118.6(11) . . ?
C5 C6 C9 121.8(10) . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C3 120.6(10) . . ?
C3 C8 H8 119.7 . . ?
O3 C21 N2 121.6(11) . . ?
O3 C21 C18 119.7(9) . . ?
N2 C21 C18 118.7(10) . . ?
C15 C16 H16 117.7 . . ?
C17 C16 H16 117.7 . . ?
C17 C16 C15 124.6(10) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.9(10) . . ?
C4 C5 H5 120.1 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(10) . . ?
C20 C19 H19 120.0 . . ?
C16 C15 Si2 123.9(9) . . ?
C16 C15 C20 114.7(10) . . ?
C20 C15 Si2 121.3(8) . . ?
C5 C4 H4 118.4 . . ?
C5 C4 C3 123.1(10) . . ?
C3 C4 H4 118.4 . . ?
C19 C20 C15 122.2(10) . . ?
C19 C20 H20 118.9 . . ?
C15 C20 H20 118.9 . . ?
C8 C3 Si1 121.0(8) . . ?
C4 C3 Si1 123.0(9) . . ?
C4 C3 C8 116.0(10) . . ?
N1 C10 H10A 109.1 . . ?
N1 C10 H10B 109.1 . . ?
N1 C10 C11 112.6(10) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.1(10) . . ?
C16 C17 H17 120.0 . . ?
N2 C22 H22A 109.3 . . ?
N2 C22 H22B 109.3 . . ?
N2 C22 C23 111.6(11) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C11 H11 118.8 . . ?
C12 C11 C10 122.4(12) . . ?
C12 C11 H11 118.8 . . ?
C22 C23 H23 117.0 . . ?
C24 C23 C22 125.9(13) . . ?
C24 C23 H23 117.0 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C23 C24 H24A 120.0 . . ?
C23 C24 H24B 120.0 . . ?
H24A C24 H24B 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C11 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si2 C15 C20 C19 177.7(9) . . . . ?
O2 C9 C6 C7 -36.2(14) . . . . ?
O2 C9 C6 C5 144.6(10) . . . . ?
O1 Si1 C3 C8 75.5(10) . . . . ?
O1 Si1 C3 C4 -103.8(9) . . . . ?
O1 Si2 C15 C16 16.8(11) . . . . ?
O1 Si2 C15 C20 -162.3(9) . . . . ?
N1 C9 C6 C7 143.7(9) . . . . ?
N1 C9 C6 C5 -35.5(14) . . . . ?
N1 C10 C11 C12 -125.5(13) . . . . ?
N2 C22 C23 C24 113.3(15) . . . . ?
C18 C19 C20 C15 1.4(18) . . . . ?
C7 C6 C5 C4 4.6(14) . . . . ?
C7 C8 C3 Si1 -176.4(8) . . . . ?
C7 C8 C3 C4 3.0(15) . . . . ?
C9 N1 C10 C11 -148.1(10) . . . . ?
C9 C6 C5 C4 -176.2(9) . . . . ?
C6 C7 C8 C3 -1.2(16) . . . . ?
C6 C5 C4 C3 -2.8(15) . . . . ?
C8 C7 C6 C9 178.1(9) . . . . ?
C8 C7 C6 C5 -2.6(15) . . . . ?
C21 N2 C22 C23 83.4(14) . . . . ?
C21 C18 C19 C20 -176.7(10) . . . . ?
C21 C18 C17 C16 175.5(11) . . . . ?
C16 C15 C20 C19 -1.5(17) . . . . ?
C5 C4 C3 Si1 178.4(8) . . . . ?
C5 C4 C3 C8 -1.0(15) . . . . ?
C19 C18 C21 O3 -17.8(15) . . . . ?
C19 C18 C21 N2 163.8(10) . . . . ?
C19 C18 C17 C16 -0.6(17) . . . . ?
C15 Si2 O1 Si1 -121.3(17) . . . . ?
C15 C16 C17 C18 0.5(19) . . . . ?
C3 Si1 O1 Si2 -42.5(19) . . . . ?
C10 N1 C9 O2 -0.2(15) . . . . ?
C10 N1 C9 C6 180.0(9) . . . . ?
C2 Si1 O1 Si2 79.3(18) . . . . ?
C2 Si1 C3 C8 -45.5(10) . . . . ?
C2 Si1 C3 C4 135.2(9) . . . . ?
C13 Si2 O1 Si1 119.2(17) . . . . ?
C13 Si2 C15 C16 135.4(10) . . . . ?
C13 Si2 C15 C20 -43.6(11) . . . . ?
C17 C18 C21 O3 166.1(11) . . . . ?
C17 C18 C21 N2 -12.3(17) . . . . ?
C17 C18 C19 C20 -0.3(17) . . . . ?
C17 C16 C15 Si2 -178.6(9) . . . . ?
C17 C16 C15 C20 0.5(18) . . . . ?
C22 N2 C21 O3 9.0(18) . . . . ?
C22 N2 C21 C18 -172.6(11) . . . . ?
C14 Si2 O1 Si1 -3.1(19) . . . . ?
C14 Si2 C15 C16 -102.6(10) . . . . ?
C14 Si2 C15 C20 78.4(11) . . . . ?
C1 Si1 O1 Si2 -161.9(17) . . . . ?
C1 Si1 C3 C8 -166.6(9) . . . . ?
C1 Si1 C3 C4 14.1(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9(5)
2 0.1(5)

_vrf_PLAT340_ae652_o             
;
PROBLEM: Low Bond Precision on C-C Bonds
RESPONSE: Twining soft crystal.
;
####################################################################### 
# 
# 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_ae3
_database_code_depnum_ccdc_archive 'CCDC 2181701'
loop_
_audit_author_name
_audit_author_address
'Alexander D. Volodin'
;Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-08-27 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_audit_creation_date             2022-06-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H26 O5 Si2'
_chemical_formula_sum            'C24 H26 O5 Si2'
_chemical_formula_weight         450.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.3484(9)
_cell_length_b                   9.8255(4)
_cell_length_c                   8.9313(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.359(2)
_cell_angle_gamma                90
_cell_volume                     2360.83(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2185
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.784
_cell_measurement_theta_min      2.207
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0871 before and 0.0506 after correction.
The Ratio of minimum to maximum transmission is 0.8814.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11138
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.570
_diffrn_reflns_theta_min         2.207
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2366
_reflns_number_total             3591
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3591
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.045
_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)+(0.0447P)²+0.6505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1195
_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. Others
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(H2BC)=
 1-FVAR(1)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=
 FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C4(H4), C8(H8)
3.c Idealised Me refined as rotating group:
 C1B(H1BA,H1BB,H1BC), C2B(H2BA,H2BB,H2BC), C1A(H1AA,H1AB,H1AC), C2A(H2AA,H2AB,
 H2AC)
3.d :
 C12(H12)
;
_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
Si1 Si 0.45609(2) 0.17089(6) 0.83800(6) 0.03185(16) Uani 1 1 d . . . . .
O1 O 0.5000 0.11863(16) 0.7500 0.0229(4) Uani 1 2 d S T P A .
O2 O 0.30117(4) 0.58370(11) 0.35811(14) 0.0242(3) Uani 1 1 d . . . . .
O3 O 0.32980(5) 0.74498(12) 0.52975(15) 0.0332(3) Uani 1 1 d . . . . .
C6 C 0.36060(6) 0.51722(16) 0.56762(19) 0.0200(3) Uani 1 1 d . . . . .
C3 C 0.41962(6) 0.31169(17) 0.7285(2) 0.0238(4) Uani 1 1 d . . . . .
C9 C 0.32967(6) 0.62847(17) 0.4870(2) 0.0216(4) Uani 1 1 d . . . . .
C11 C 0.23882(6) 0.60882(17) 0.1459(2) 0.0255(4) Uani 1 1 d . . . . .
C7 C 0.35407(6) 0.38205(17) 0.5208(2) 0.0224(4) Uani 1 1 d . . . . .
H7 H 0.3298 0.3589 0.4344 0.027 Uiso 1 1 calc R U . . .
C5 C 0.39626(6) 0.55013(17) 0.6934(2) 0.0235(4) Uani 1 1 d . . . . .
H5 H 0.4006 0.6421 0.7260 0.028 Uiso 1 1 calc R U . . .
C4 C 0.42565(6) 0.44846(18) 0.7716(2) 0.0251(4) Uani 1 1 d . . . . .
H4 H 0.4504 0.4723 0.8563 0.030 Uiso 1 1 calc R U . . .
C8 C 0.38322(6) 0.28219(17) 0.6013(2) 0.0254(4) Uani 1 1 d . . . . .
H8 H 0.3784 0.1902 0.5692 0.030 Uiso 1 1 calc R U . . .
C10 C 0.26866(6) 0.68374(17) 0.2713(2) 0.0255(4) Uani 1 1 d . . . . .
H10A H 0.2884 0.7555 0.2319 0.031 Uiso 1 1 calc R U . . .
H10B H 0.2471 0.7269 0.3357 0.031 Uiso 1 1 calc R U . . .
C12 C 0.21532(7) 0.54360(19) 0.0482(2) 0.0336(5) Uani 1 1 d . . . . .
H12 H 0.1963 0.4909 -0.0308 0.040 Uiso 1 1 calc R U . . .
C1B C 0.4097(7) 0.012(2) 0.822(2) 0.042(3) Uani 0.46(4) 1 d . . P A 2
H1BA H 0.4036 -0.0221 0.7175 0.063 Uiso 0.46(4) 1 calc R U P A 2
H1BB H 0.3782 0.0409 0.8500 0.063 Uiso 0.46(4) 1 calc R U P A 2
H1BC H 0.4246 -0.0600 0.8914 0.063 Uiso 0.46(4) 1 calc R U P A 2
C2B C 0.4780(11) 0.212(2) 1.023(2) 0.060(5) Uani 0.46(4) 1 d . . P A 2
H2BA H 0.4907 0.1300 1.0798 0.090 Uiso 0.46(4) 1 calc R U P A 2
H2BB H 0.4511 0.2513 1.0686 0.090 Uiso 0.46(4) 1 calc R U P A 2
H2BC H 0.5050 0.2787 1.0284 0.090 Uiso 0.46(4) 1 calc R U P A 2
C1A C 0.4164(6) 0.0400(19) 0.870(3) 0.050(3) Uani 0.54(4) 1 d . . P A 1
H1AA H 0.4036 -0.0061 0.7734 0.075 Uiso 0.54(4) 1 calc R U P A 1
H1AB H 0.3886 0.0777 0.9121 0.075 Uiso 0.54(4) 1 calc R U P A 1
H1AC H 0.4346 -0.0254 0.9418 0.075 Uiso 0.54(4) 1 calc R U P A 1
C2A C 0.4885(6) 0.250(2) 1.0334(18) 0.044(3) Uani 0.54(4) 1 d . . P A 1
H2AA H 0.5016 0.1767 1.1039 0.066 Uiso 0.54(4) 1 calc R U P A 1
H2AB H 0.4642 0.3033 1.0770 0.066 Uiso 0.54(4) 1 calc R U P A 1
H2AC H 0.5159 0.3092 1.0167 0.066 Uiso 0.54(4) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O1 1.6319(7) . ?
Si1 C3 1.8747(17) . ?
Si1 C1B 1.999(18) . ?
Si1 C2B 1.71(2) . ?
Si1 C1A 1.739(17) . ?
Si1 C2A 1.970(18) . ?
O1 Si1 1.6318(7) 2_656 ?
O2 C9 1.343(2) . ?
O2 C10 1.4525(19) . ?
O3 C9 1.207(2) . ?
C6 C9 1.486(2) . ?
C6 C7 1.394(2) . ?
C6 C5 1.387(2) . ?
C3 C4 1.400(2) . ?
C3 C8 1.400(2) . ?
C11 C10 1.461(2) . ?
C11 C12 1.177(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.389(2) . ?
C4 H4 0.9500 . ?
C8 H8 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 H12 0.9500 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 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
O1 Si1 C3 110.45(7) . . ?
O1 Si1 C1B 103.5(6) . . ?
O1 Si1 C2B 112.4(9) . . ?
O1 Si1 C1A 112.4(7) . . ?
O1 Si1 C2A 107.3(5) . . ?
C3 Si1 C1B 105.5(5) . . ?
C3 Si1 C2A 106.5(5) . . ?
C2B Si1 C3 113.1(7) . . ?
C2B Si1 C1B 111.2(9) . . ?
C1A Si1 C3 110.0(5) . . ?
C1A Si1 C2A 110.0(8) . . ?
Si1 O1 Si1 143.32(11) 2_656 . ?
C9 O2 C10 116.17(12) . . ?
C7 C6 C9 121.61(15) . . ?
C5 C6 C9 118.48(15) . . ?
C5 C6 C7 119.90(16) . . ?
C4 C3 Si1 122.67(14) . . ?
C4 C3 C8 116.97(15) . . ?
C8 C3 Si1 120.31(13) . . ?
O2 C9 C6 111.49(14) . . ?
O3 C9 O2 123.38(15) . . ?
O3 C9 C6 125.12(16) . . ?
C12 C11 C10 177.25(19) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.32(16) . . ?
C8 C7 H7 120.3 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 119.91(16) . . ?
C4 C5 H5 120.0 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.55(16) . . ?
C5 C4 H4 119.2 . . ?
C3 C8 H8 118.8 . . ?
C7 C8 C3 122.34(16) . . ?
C7 C8 H8 118.8 . . ?
O2 C10 C11 105.79(13) . . ?
O2 C10 H10A 110.6 . . ?
O2 C10 H10B 110.6 . . ?
C11 C10 H10A 110.6 . . ?
C11 C10 H10B 110.6 . . ?
H10A C10 H10B 108.7 . . ?
C11 C12 H12 180.0 . . ?
Si1 C1B H1BA 109.5 . . ?
Si1 C1B H1BB 109.5 . . ?
Si1 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
Si1 C2B H2BA 109.5 . . ?
Si1 C2B H2BB 109.5 . . ?
Si1 C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
Si1 C1A H1AA 109.5 . . ?
Si1 C1A H1AB 109.5 . . ?
Si1 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
Si1 C2A H2AA 109.5 . . ?
Si1 C2A H2AB 109.5 . . ?
Si1 C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 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
Si1 C3 C4 C5 -176.40(13) . . . . ?
Si1 C3 C8 C7 177.35(13) . . . . ?
O1 Si1 C3 C4 -103.61(15) . . . . ?
O1 Si1 C3 C8 78.97(15) . . . . ?
C6 C7 C8 C3 -0.5(3) . . . . ?
C6 C5 C4 C3 -1.3(3) . . . . ?
C3 Si1 O1 Si1 45.08(6) . . . 2_656 ?
C9 O2 C10 C11 -175.09(14) . . . . ?
C9 C6 C7 C8 -178.88(15) . . . . ?
C9 C6 C5 C4 179.77(15) . . . . ?
C7 C6 C9 O2 -8.1(2) . . . . ?
C7 C6 C9 O3 172.19(18) . . . . ?
C7 C6 C5 C4 0.5(3) . . . . ?
C5 C6 C9 O2 172.65(15) . . . . ?
C5 C6 C9 O3 -7.0(3) . . . . ?
C5 C6 C7 C8 0.4(3) . . . . ?
C4 C3 C8 C7 -0.2(3) . . . . ?
C8 C3 C4 C5 1.1(3) . . . . ?
C10 O2 C9 O3 -1.4(2) . . . . ?
C10 O2 C9 C6 178.92(13) . . . . ?
C1B Si1 O1 Si1 157.6(6) . . . 2_656 ?
C1B Si1 C3 C4 145.2(7) . . . . ?
C1B Si1 C3 C8 -32.2(7) . . . . ?
C2B Si1 O1 Si1 -82.3(10) . . . 2_656 ?
C2B Si1 C3 C4 23.4(12) . . . . ?
C2B Si1 C3 C8 -154.0(11) . . . . ?
C1A Si1 O1 Si1 168.3(8) . . . 2_656 ?
C1A Si1 C3 C4 131.8(9) . . . . ?
C1A Si1 C3 C8 -45.7(9) . . . . ?
C2A Si1 O1 Si1 -70.6(6) . . . 2_656 ?
C2A Si1 C3 C4 12.6(5) . . . . ?
C2A Si1 C3 C8 -164.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ye105
_database_code_depnum_ccdc_archive 'CCDC 2181707'
loop_
_audit_author_name
_audit_author_address
'Alexander D. Volodin'
;Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-08-27 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_audit_creation_date             2022-08-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H28 N2 O3 Si2, C10 H15 N O2 Si'
_chemical_formula_sum            'C30 H43 N3 O5 Si3'
_chemical_formula_weight         609.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   13.6295(8)
_cell_length_b                   14.8131(8)
_cell_length_c                   17.2611(9)
_cell_angle_alpha                90
_cell_angle_beta                 109.806(3)
_cell_angle_gamma                90
_cell_volume                     3278.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4391
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.848
_cell_measurement_theta_min      2.333
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1063 before and 0.0658 after correction.
The Ratio of minimum to maximum transmission is 0.7392.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0827
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20592
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         1.861
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'APEX QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4962
_reflns_number_total             6426
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6426
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1534
_refine_ls_R_factor_gt           0.1288
_refine_ls_restrained_S_all      1.216
_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)+(0.0002P)²+37.1785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2798
_refine_ls_wR_factor_ref         0.2902
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C27) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
3. Others
 Fixed Sof: C27A(0.5) H27A(0.5) C14(0.5) H14(0.5) C15A(0.5) H15A(0.5) C9A(0.5)
 H9A(0.5) C6A(0.5) H6A(0.5) C28A(0.5) H28A(0.5) C27(0.5) H27(0.5) C25(0.5)
 H25(0.5) C10(0.5) H10(0.5) C25A(0.5) H25A(0.5) C24(0.5) H24(0.5) C9(0.5)
 H9(0.5) C24A(0.5) H24A(0.5) C17(0.5) H17(0.5) C18A(0.5) H18A(0.5) C18(0.5)
 H18(0.5) C15(0.5) H15(0.5) C10A(0.5) H10A(0.5) C7(0.5) H7(0.5) C17A(0.5)
 H17A(0.5) C14A(0.5) H14A(0.5) C28(0.5) H28(0.5) C7A(0.5) H7A(0.5) C6(0.5)
 H6(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), N1(H1), C27A(H27A), C14(H14), C15A(H15A), C9A(H9A), C6A(H6A),
 C28A(H28A), C27(H27), C25(H25), C10(H10), C25A(H25A), C24(H24), C9(H9),
 C24A(H24A), C17(H17), C18A(H18A), C18(H18), C15(H15), C10A(H10A), C7(H7),
 C17A(H17A), C14A(H14A), C28(H28), C7A(H7A), C6(H6)
4.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C2(H2A,H2B,H2C), C20(H20A,H20B,H20C), C30(H30A,H30B,
 H30C), C22(H22A,H22B,H22C), C3(H3A,H3B,H3C), C21(H21A,H21B,H21C), C1(H1A,H1B,
 H1C), C4(H4A,H4B,H4C)
4.c Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.17743(16) 0.33826(14) 0.97190(12) 0.0199(4) Uani 1 1 d . . . . .
Si2 Si 0.18639(17) 0.55151(14) 0.95853(13) 0.0237(5) Uani 1 1 d . . . . .
Si3 Si 0.28963(16) 0.43221(14) 0.48683(13) 0.0254(5) Uani 1 1 d . . . . .
O1 O 0.1510(4) 0.4458(4) 0.9522(3) 0.0275(12) Uani 1 1 d . . . . .
O5 O -0.0247(5) 0.3102(3) 0.7081(3) 0.0291(13) Uani 1 1 d . . . . .
O4 O 0.2496(5) 0.3646(4) 0.4069(3) 0.0355(14) Uani 1 1 d . . . . .
H4 H 0.1844 0.3672 0.3861 0.053 Uiso 1 1 calc R U . . .
N2 N 0.5375(5) 0.6272(4) 0.7519(4) 0.0212(13) Uani 1 1 d . . . . .
H2 H 0.5173 0.6799 0.7645 0.025 Uiso 1 1 calc R U . . .
N3 N -0.0398(5) 0.4612(4) 0.7176(4) 0.0221(13) Uani 1 1 d . . . . .
H3 H -0.0200 0.5148 0.7065 0.026 Uiso 1 1 calc R U . . .
N1 N 0.5399(5) 0.2944(4) 0.7758(4) 0.0225(14) Uani 1 1 d . . . . .
H1 H 0.5123 0.3486 0.7727 0.027 Uiso 1 1 calc R U . . .
O3 O 0.5214(6) 0.4768(4) 0.7524(5) 0.058(2) Uani 1 1 d . . . A 2
C12 C 0.6218(6) 0.2800(5) 0.7408(5) 0.0241(16) Uani 1 1 d . . . . .
H12A H 0.6185 0.3275 0.7004 0.036 Uiso 1 1 calc R U . . .
H12B H 0.6122 0.2210 0.7136 0.036 Uiso 1 1 calc R U . . .
H12C H 0.6899 0.2818 0.7847 0.036 Uiso 1 1 calc R U . . .
C5 C 0.2753(5) 0.3010(5) 0.9233(4) 0.0200(15) Uani 1 1 d . . . . .
C2 C 0.0544(6) 0.2761(5) 0.9261(5) 0.0251(16) Uani 1 1 d . . . . .
H2A H 0.0071 0.2900 0.9565 0.038 Uiso 1 1 calc R U . . .
H2B H 0.0686 0.2111 0.9291 0.038 Uiso 1 1 calc R U . . .
H2C H 0.0218 0.2941 0.8684 0.038 Uiso 1 1 calc R U . . .
C20 C 0.6135(6) 0.6232(5) 0.7093(5) 0.0236(16) Uani 1 1 d . . . . .
H20A H 0.5811 0.5962 0.6547 0.035 Uiso 1 1 calc R U . . .
H20B H 0.6732 0.5863 0.7414 0.035 Uiso 1 1 calc R U . . .
H20C H 0.6374 0.6844 0.7033 0.035 Uiso 1 1 calc R U . . .
C11 C 0.5042(6) 0.2278(4) 0.8131(4) 0.0192(15) Uani 1 1 d . . . . .
C29 C -0.0033(6) 0.3875(5) 0.6916(4) 0.0226(16) Uani 1 1 d . . . . .
C23 C 0.2032(6) 0.4204(5) 0.5504(5) 0.0231(16) Uani 1 1 d . . . . .
C30 C -0.1116(6) 0.4550(5) 0.7637(5) 0.0283(17) Uani 1 1 d . . . . .
H30A H -0.1669 0.5001 0.7430 0.042 Uiso 1 1 calc R U . . .
H30B H -0.0736 0.4662 0.8222 0.042 Uiso 1 1 calc R U . . .
H30C H -0.1425 0.3945 0.7569 0.042 Uiso 1 1 calc R U . . .
C8 C 0.4231(6) 0.2530(4) 0.8492(4) 0.0186(15) Uani 1 1 d . . . . .
C26 C 0.0679(6) 0.4024(5) 0.6431(4) 0.0184(14) Uani 1 1 d . . . . .
C19 C 0.4985(6) 0.5522(5) 0.7716(5) 0.0276(17) Uani 1 1 d . . . . .
C13 C 0.2833(6) 0.5634(5) 0.9039(5) 0.0293(17) Uani 1 1 d . . . . .
C22 C 0.2853(7) 0.5536(6) 0.4527(5) 0.0327(18) Uani 1 1 d . . . . .
H22A H 0.3307 0.5613 0.4197 0.049 Uiso 1 1 calc R U . . .
H22B H 0.3093 0.5928 0.5012 0.049 Uiso 1 1 calc R U . . .
H22C H 0.2136 0.5696 0.4196 0.049 Uiso 1 1 calc R U . . .
C16 C 0.4231(6) 0.5619(5) 0.8176(5) 0.0268(17) Uani 1 1 d . . . . .
C3 C 0.0684(7) 0.6185(6) 0.9066(5) 0.036(2) Uani 1 1 d . . . . .
H3A H 0.0429 0.6042 0.8476 0.053 Uiso 1 1 calc R U . . .
H3B H 0.0853 0.6829 0.9141 0.053 Uiso 1 1 calc R U . . .
H3C H 0.0144 0.6040 0.9303 0.053 Uiso 1 1 calc R U . . .
C21 C 0.4250(6) 0.4016(6) 0.5466(5) 0.0328(19) Uani 1 1 d . . . . .
H21A H 0.4283 0.3374 0.5611 0.049 Uiso 1 1 calc R U . . .
H21B H 0.4491 0.4380 0.5969 0.049 Uiso 1 1 calc R U . . .
H21C H 0.4696 0.4130 0.5135 0.049 Uiso 1 1 calc R U . . .
C1 C 0.2334(6) 0.3221(6) 1.0852(4) 0.0306(18) Uani 1 1 d . . . . .
H1A H 0.3031 0.3491 1.1059 0.046 Uiso 1 1 calc R U . . .
H1B H 0.2384 0.2574 1.0978 0.046 Uiso 1 1 calc R U . . .
H1C H 0.1883 0.3511 1.1115 0.046 Uiso 1 1 calc R U . . .
C4 C 0.2441(7) 0.5877(7) 1.0673(5) 0.043(2) Uani 1 1 d . . . . .
H4A H 0.1924 0.5808 1.0949 0.064 Uiso 1 1 calc R U . . .
H4B H 0.2652 0.6512 1.0694 0.064 Uiso 1 1 calc R U . . .
H4C H 0.3052 0.5504 1.0953 0.064 Uiso 1 1 calc R U . . .
C27A C 0.0604(11) 0.4774(9) 0.5906(8) 0.017(3) Uani 0.5 1 d . . P B 2
H27A H 0.0083 0.5217 0.5860 0.020 Uiso 0.5 1 calc R U P B 2
C14 C 0.2761(11) 0.6198(10) 0.8425(9) 0.022(3) Uani 0.5 1 d . . P C 1
H14 H 0.2191 0.6607 0.8257 0.026 Uiso 0.5 1 calc R U P C 1
C15A C 0.4376(11) 0.6115(9) 0.8794(9) 0.020(3) Uani 0.5 1 d . . P C 2
H15A H 0.4986 0.6478 0.8982 0.024 Uiso 0.5 1 calc R U P C 2
C9A C 0.3376(10) 0.3095(9) 0.8057(7) 0.017(3) Uani 0.5 1 d . . P D 2
H9A H 0.3300 0.3317 0.7523 0.020 Uiso 0.5 1 calc R U P D 2
C6A C 0.3520(13) 0.2394(11) 0.9587(10) 0.030(4) Uani 0.5 1 d . . P D 2
H6A H 0.3541 0.2117 1.0089 0.036 Uiso 0.5 1 calc R U P D 2
C28A C 0.1267(12) 0.4881(10) 0.5459(9) 0.023(3) Uani 0.5 1 d . . P B 2
H28A H 0.1215 0.5400 0.5125 0.028 Uiso 0.5 1 calc R U P B 2
C27 C 0.1292(12) 0.4755(10) 0.6545(10) 0.028(3) Uani 0.5 1 d . U P B 1
H27 H 0.1281 0.5202 0.6937 0.033 Uiso 0.5 1 calc R U P B 1
C25 C 0.0738(14) 0.3309(10) 0.5928(10) 0.025(3) Uani 0.5 1 d . . P B 1
H25 H 0.0339 0.2776 0.5890 0.030 Uiso 0.5 1 calc R U P B 1
C10 C 0.3731(11) 0.3438(9) 0.9470(8) 0.019(3) Uani 0.5 1 d . . P D 1
H10 H 0.3893 0.3883 0.9891 0.022 Uiso 0.5 1 calc R U P D 1
C25A C 0.1432(14) 0.3371(10) 0.6432(10) 0.026(3) Uani 0.5 1 d . . P B 2
H25A H 0.1485 0.2836 0.6747 0.032 Uiso 0.5 1 calc R U P B 2
C24 C 0.1396(14) 0.3411(10) 0.5494(10) 0.027(4) Uani 0.5 1 d . . P B 1
H24 H 0.1445 0.2922 0.5153 0.033 Uiso 0.5 1 calc R U P B 1
C9 C 0.4462(12) 0.3230(10) 0.9109(10) 0.026(3) Uani 0.5 1 d . . P D 1
H9 H 0.5107 0.3544 0.9263 0.031 Uiso 0.5 1 calc R U P D 1
C24A C 0.2099(14) 0.3490(11) 0.5984(11) 0.027(3) Uani 0.5 1 d . . P B 2
H24A H 0.2618 0.3047 0.6023 0.033 Uiso 0.5 1 calc R U P B 2
C17 C 0.4494(13) 0.5111(10) 0.8949(9) 0.025(3) Uani 0.5 1 d . . P C 1
H17 H 0.5123 0.4774 0.9145 0.030 Uiso 0.5 1 calc R U P C 1
C18A C 0.2549(12) 0.5097(11) 0.8245(9) 0.027(3) Uani 0.5 1 d . . P C 2
H18A H 0.1903 0.4786 0.8036 0.033 Uiso 0.5 1 calc R U P C 2
C18 C 0.3826(11) 0.5128(10) 0.9382(8) 0.020(3) Uani 0.5 1 d . . P C 1
H18 H 0.3991 0.4822 0.9894 0.024 Uiso 0.5 1 calc R U P C 1
C15 C 0.3491(12) 0.6218(10) 0.8012(10) 0.026(3) Uani 0.5 1 d . . P C 1
H15 H 0.3444 0.6671 0.7611 0.031 Uiso 0.5 1 calc R U P C 1
C10A C 0.2651(10) 0.3314(11) 0.8440(8) 0.022(3) Uani 0.5 1 d . . P D 2
H10A H 0.2070 0.3681 0.8153 0.026 Uiso 0.5 1 calc R U P D 2
C7 C 0.3314(12) 0.2070(10) 0.8311(8) 0.022(3) Uani 0.5 1 d . . P D 1
H7 H 0.3173 0.1575 0.7940 0.027 Uiso 0.5 1 calc R U P D 1
C17A C 0.3267(11) 0.5076(9) 0.7832(9) 0.021(3) Uani 0.5 1 d . . P C 2
H17A H 0.3144 0.4725 0.7348 0.026 Uiso 0.5 1 calc R U P C 2
C14A C 0.3656(12) 0.6145(10) 0.9217(9) 0.026(3) Uani 0.5 1 d . . P C 2
H14A H 0.3778 0.6562 0.9657 0.031 Uiso 0.5 1 calc R U P C 2
C28 C 0.1955(14) 0.4853(10) 0.6074(11) 0.031(4) Uani 0.5 1 d . . P B 1
H28 H 0.2369 0.5383 0.6146 0.037 Uiso 0.5 1 calc R U P B 1
C7A C 0.4280(11) 0.2151(9) 0.9239(9) 0.021(3) Uani 0.5 1 d . . P D 2
H7A H 0.4817 0.1735 0.9511 0.025 Uiso 0.5 1 calc R U P D 2
C6 C 0.2596(12) 0.2324(11) 0.8665(10) 0.029(4) Uani 0.5 1 d . . P D 1
H6 H 0.1952 0.2008 0.8510 0.035 Uiso 0.5 1 calc R U P D 1
O2 O 0.5389(4) 0.1493(3) 0.8179(3) 0.0243(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O1 1.643(6) . ?
Si1 C5 1.883(7) . ?
Si1 C2 1.840(8) . ?
Si1 C1 1.858(7) . ?
Si2 O1 1.631(6) . ?
Si2 C13 1.873(8) . ?
Si2 C3 1.843(8) . ?
Si2 C4 1.852(8) . ?
Si3 O4 1.641(6) . ?
Si3 C23 1.870(7) . ?
Si3 C22 1.886(8) . ?
Si3 C21 1.839(8) . ?
O5 C29 1.239(9) . ?
O4 H4 0.8400 . ?
N2 H2 0.8800 . ?
N2 C20 1.460(8) . ?
N2 C19 1.324(9) . ?
N3 H3 0.8800 . ?
N3 C29 1.339(9) . ?
N3 C30 1.459(9) . ?
N1 H1 0.8800 . ?
N1 C12 1.455(8) . ?
N1 C11 1.354(9) . ?
O3 C19 1.236(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C5 C6A 1.366(17) . ?
C5 C10 1.407(16) . ?
C5 C10A 1.402(16) . ?
C5 C6 1.377(16) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C11 C8 1.489(9) . ?
C11 O2 1.247(8) . ?
C29 C26 1.498(9) . ?
C23 C28A 1.430(16) . ?
C23 C24 1.456(17) . ?
C23 C24A 1.327(18) . ?
C23 C28 1.405(17) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C8 C9A 1.425(15) . ?
C8 C9 1.442(17) . ?
C8 C7 1.364(16) . ?
C8 C7A 1.386(15) . ?
C26 C27A 1.416(14) . ?
C26 C27 1.342(17) . ?
C26 C25 1.388(16) . ?
C26 C25A 1.410(17) . ?
C19 C16 1.503(10) . ?
C13 C14 1.327(15) . ?
C13 C18A 1.518(17) . ?
C13 C18 1.483(17) . ?
C13 C14A 1.300(18) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C16 C15A 1.255(16) . ?
C16 C17 1.467(16) . ?
C16 C15 1.300(17) . ?
C16 C17A 1.482(17) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C27A H27A 0.9500 . ?
C27A C28A 1.381(19) . ?
C14 H14 0.9500 . ?
C14 C15 1.41(2) . ?
C15A H15A 0.9500 . ?
C15A C14A 1.408(19) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.401(18) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.41(2) . ?
C28A H28A 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.41(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.36(2) . ?
C10 H10 0.9500 . ?
C10 C9 1.38(2) . ?
C25A H25A 0.9500 . ?
C25A C24A 1.39(2) . ?
C24 H24 0.9500 . ?
C9 H9 0.9500 . ?
C24A H24A 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.360(19) . ?
C18A H18A 0.9500 . ?
C18A C17A 1.392(19) . ?
C18 H18 0.9500 . ?
C15 H15 0.9500 . ?
C10A H10A 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.37(2) . ?
C17A H17A 0.9500 . ?
C14A H14A 0.9500 . ?
C28 H28 0.9500 . ?
C7A H7A 0.9500 . ?
C6 H6 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Si1 C5 109.3(3) . . ?
O1 Si1 C2 107.0(3) . . ?
O1 Si1 C1 109.1(3) . . ?
C2 Si1 C5 110.0(3) . . ?
C2 Si1 C1 112.1(4) . . ?
C1 Si1 C5 109.3(3) . . ?
O1 Si2 C13 107.4(3) . . ?
O1 Si2 C3 107.2(4) . . ?
O1 Si2 C4 111.1(4) . . ?
C3 Si2 C13 110.6(4) . . ?
C3 Si2 C4 109.8(4) . . ?
C4 Si2 C13 110.7(4) . . ?
O4 Si3 C23 109.9(3) . . ?
O4 Si3 C22 110.7(4) . . ?
O4 Si3 C21 107.7(4) . . ?
C23 Si3 C22 108.2(3) . . ?
C21 Si3 C23 111.1(4) . . ?
C21 Si3 C22 109.2(4) . . ?
Si2 O1 Si1 151.4(4) . . ?
Si3 O4 H4 109.5 . . ?
C20 N2 H2 119.6 . . ?
C19 N2 H2 119.6 . . ?
C19 N2 C20 120.7(6) . . ?
C29 N3 H3 119.1 . . ?
C29 N3 C30 121.7(6) . . ?
C30 N3 H3 119.1 . . ?
C12 N1 H1 118.7 . . ?
C11 N1 H1 118.7 . . ?
C11 N1 C12 122.7(6) . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6A C5 Si1 123.1(8) . . ?
C6A C5 C10A 117.3(10) . . ?
C10 C5 Si1 118.9(7) . . ?
C10A C5 Si1 119.3(7) . . ?
C6 C5 Si1 124.8(8) . . ?
C6 C5 C10 116.3(9) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C11 C8 116.9(6) . . ?
O2 C11 N1 121.5(6) . . ?
O2 C11 C8 121.6(6) . . ?
O5 C29 N3 122.2(6) . . ?
O5 C29 C26 120.8(6) . . ?
N3 C29 C26 116.9(6) . . ?
C28A C23 Si3 119.7(7) . . ?
C24 C23 Si3 124.0(7) . . ?
C24A C23 Si3 121.1(8) . . ?
C24A C23 C28A 119.1(10) . . ?
C28 C23 Si3 123.9(8) . . ?
C28 C23 C24 112.0(9) . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C9A C8 C11 121.1(7) . . ?
C9 C8 C11 118.8(8) . . ?
C7 C8 C11 122.1(8) . . ?
C7 C8 C9 118.8(10) . . ?
C7A C8 C11 118.7(8) . . ?
C7A C8 C9A 120.1(9) . . ?
C27A C26 C29 123.6(8) . . ?
C27 C26 C29 121.7(8) . . ?
C27 C26 C25 122.8(10) . . ?
C25 C26 C29 115.1(8) . . ?
C25A C26 C29 120.5(8) . . ?
C25A C26 C27A 115.7(9) . . ?
N2 C19 C16 117.5(6) . . ?
O3 C19 N2 122.0(7) . . ?
O3 C19 C16 120.5(7) . . ?
C14 C13 Si2 125.9(8) . . ?
C14 C13 C18 116.6(10) . . ?
C18A C13 Si2 113.4(7) . . ?
C18 C13 Si2 117.1(7) . . ?
C14A C13 Si2 129.4(8) . . ?
C14A C13 C18A 117.0(10) . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15A C16 C19 124.4(9) . . ?
C15A C16 C17A 121.4(10) . . ?
C17 C16 C19 115.6(8) . . ?
C15 C16 C19 124.6(9) . . ?
C15 C16 C17 118.7(10) . . ?
C17A C16 C19 114.2(8) . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C26 C27A H27A 119.1 . . ?
C28A C27A C26 121.9(11) . . ?
C28A C27A H27A 119.1 . . ?
C13 C14 H14 118.5 . . ?
C13 C14 C15 122.9(13) . . ?
C15 C14 H14 118.5 . . ?
C16 C15A H15A 119.3 . . ?
C16 C15A C14A 121.5(13) . . ?
C14A C15A H15A 119.3 . . ?
C8 C9A H9A 121.0 . . ?
C10A C9A C8 118.0(11) . . ?
C10A C9A H9A 121.0 . . ?
C5 C6A H6A 118.6 . . ?
C5 C6A C7A 122.7(13) . . ?
C7A C6A H6A 118.6 . . ?
C23 C28A H28A 120.2 . . ?
C27A C28A C23 119.5(12) . . ?
C27A C28A H28A 120.2 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.1(12) . . ?
C28 C27 H27 120.5 . . ?
C26 C25 H25 121.6 . . ?
C24 C25 C26 116.7(13) . . ?
C24 C25 H25 121.6 . . ?
C5 C10 H10 119.1 . . ?
C9 C10 C5 121.8(12) . . ?
C9 C10 H10 119.1 . . ?
C26 C25A H25A 119.1 . . ?
C24A C25A C26 121.7(13) . . ?
C24A C25A H25A 119.1 . . ?
C23 C24 H24 117.1 . . ?
C25 C24 C23 125.8(13) . . ?
C25 C24 H24 117.1 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.0(12) . . ?
C10 C9 H9 120.5 . . ?
C23 C24A C25A 121.9(14) . . ?
C23 C24A H24A 119.0 . . ?
C25A C24A H24A 119.0 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(13) . . ?
C18 C17 H17 120.4 . . ?
C13 C18A H18A 121.1 . . ?
C17A C18A C13 117.7(12) . . ?
C17A C18A H18A 121.1 . . ?
C13 C18 H18 120.7 . . ?
C17 C18 C13 118.7(12) . . ?
C17 C18 H18 120.7 . . ?
C16 C15 C14 120.3(13) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C5 C10A H10A 118.9 . . ?
C9A C10A C5 122.3(12) . . ?
C9A C10A H10A 118.9 . . ?
C8 C7 H7 120.1 . . ?
C8 C7 C6 119.9(12) . . ?
C6 C7 H7 120.1 . . ?
C16 C17A H17A 121.1 . . ?
C18A C17A C16 117.7(13) . . ?
C18A C17A H17A 121.1 . . ?
C13 C14A C15A 123.8(13) . . ?
C13 C14A H14A 118.1 . . ?
C15A C14A H14A 118.1 . . ?
C23 C28 C27 123.1(13) . . ?
C23 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?
C8 C7A C6A 118.9(12) . . ?
C8 C7A H7A 120.6 . . ?
C6A C7A H7A 120.6 . . ?
C5 C6 H6 118.0 . . ?
C7 C6 C5 123.9(13) . . ?
C7 C6 H6 118.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 C5 C6A C7A -176.8(11) . . . . ?
Si1 C5 C10 C9 -176.6(10) . . . . ?
Si1 C5 C10A C9A 177.1(10) . . . . ?
Si1 C5 C6 C7 179.2(12) . . . . ?
Si2 C13 C14 C15 -176.4(11) . . . . ?
Si2 C13 C18A C17A -174.3(11) . . . . ?
Si2 C13 C18 C17 172.3(11) . . . . ?
Si2 C13 C14A C15A 174.3(10) . . . . ?
Si3 C23 C28A C27A 177.6(10) . . . . ?
Si3 C23 C24 C25 -178.1(14) . . . . ?
Si3 C23 C24A C25A -177.1(13) . . . . ?
Si3 C23 C28 C27 179.5(12) . . . . ?
O1 Si1 C5 C6A 144.1(10) . . . . ?
O1 Si1 C5 C10 59.7(8) . . . . ?
O1 Si1 C5 C10A -41.4(9) . . . . ?
O1 Si1 C5 C6 -121.9(10) . . . . ?
O1 Si2 C13 C14 124.3(10) . . . . ?
O1 Si2 C13 C18A 40.9(9) . . . . ?
O1 Si2 C13 C18 -63.0(8) . . . . ?
O1 Si2 C13 C14A -144.0(11) . . . . ?
O5 C29 C26 C27A 149.8(9) . . . . ?
O5 C29 C26 C27 -149.2(11) . . . . ?
O5 C29 C26 C25 24.1(13) . . . . ?
O5 C29 C26 C25A -25.7(13) . . . . ?
O4 Si3 C23 C28A -103.2(9) . . . . ?
O4 Si3 C23 C24 22.7(11) . . . . ?
O4 Si3 C23 C24A 75.3(11) . . . . ?
O4 Si3 C23 C28 -160.2(10) . . . . ?
N2 C19 C16 C15A -47.5(13) . . . . ?
N2 C19 C16 C17 -125.9(10) . . . . ?
N2 C19 C16 C15 42.0(14) . . . . ?
N2 C19 C16 C17A 132.0(9) . . . . ?
N3 C29 C26 C27A -31.8(12) . . . . ?
N3 C29 C26 C27 29.2(13) . . . . ?
N3 C29 C26 C25 -157.5(10) . . . . ?
N3 C29 C26 C25A 152.7(10) . . . . ?
N1 C11 C8 C9A 43.7(11) . . . . ?
N1 C11 C8 C9 -57.9(11) . . . . ?
N1 C11 C8 C7 127.7(10) . . . . ?
N1 C11 C8 C7A -140.9(9) . . . . ?
O3 C19 C16 C15A 133.5(12) . . . . ?
O3 C19 C16 C17A -47.0(12) . . . . ?
C12 N1 C11 C8 177.6(6) . . . . ?
C12 N1 C11 O2 -1.5(11) . . . . ?
C5 Si1 O1 Si2 -61.4(8) . . . . ?
C5 C6A C7A C8 -2(2) . . . . ?
C5 C10 C9 C8 -2(2) . . . . ?
C2 Si1 O1 Si2 179.5(7) . . . . ?
C2 Si1 C5 C6A -98.7(10) . . . . ?
C2 Si1 C5 C10 176.9(8) . . . . ?
C2 Si1 C5 C10A 75.8(9) . . . . ?
C2 Si1 C5 C6 -4.7(11) . . . . ?
C20 N2 C19 O3 -2.8(13) . . . . ?
C20 N2 C19 C16 178.2(7) . . . . ?
C11 C8 C9A C10A -179.1(10) . . . . ?
C11 C8 C9 C10 -177.2(11) . . . . ?
C11 C8 C7 C6 179.5(12) . . . . ?
C11 C8 C7A C6A 179.4(11) . . . . ?
C29 C26 C27A C28A -179.1(11) . . . . ?
C29 C26 C27 C28 179.4(12) . . . . ?
C29 C26 C25 C24 -178.4(13) . . . . ?
C29 C26 C25A C24A 179.7(13) . . . . ?
C30 N3 C29 O5 -3.1(12) . . . . ?
C30 N3 C29 C26 178.6(6) . . . . ?
C8 C9A C10A C5 1.2(19) . . . . ?
C8 C7 C6 C5 -3(2) . . . . ?
C26 C27A C28A C23 2(2) . . . . ?
C26 C27 C28 C23 -2(2) . . . . ?
C26 C25 C24 C23 -1(3) . . . . ?
C26 C25A C24A C23 -3(3) . . . . ?
C19 C16 C15A C14A -177.3(11) . . . . ?
C19 C16 C17 C18 -176.9(11) . . . . ?
C19 C16 C15 C14 173.8(11) . . . . ?
C19 C16 C17A C18A 177.2(11) . . . . ?
C13 Si2 O1 Si1 62.8(8) . . . . ?
C13 C14 C15 C16 6(2) . . . . ?
C13 C18A C17A C16 -3.2(19) . . . . ?
C22 Si3 C23 C28A 17.8(10) . . . . ?
C22 Si3 C23 C24 143.7(10) . . . . ?
C22 Si3 C23 C24A -163.7(11) . . . . ?
C22 Si3 C23 C28 -39.3(11) . . . . ?
C16 C15A C14A C13 4(2) . . . . ?
C16 C17 C18 C13 2(2) . . . . ?
C3 Si2 O1 Si1 -178.4(7) . . . . ?
C3 Si2 C13 C14 7.6(11) . . . . ?
C3 Si2 C13 C18A -75.8(9) . . . . ?
C3 Si2 C13 C18 -179.6(8) . . . . ?
C3 Si2 C13 C14A 99.4(11) . . . . ?
C21 Si3 C23 C28A 137.7(9) . . . . ?
C21 Si3 C23 C24 -96.4(11) . . . . ?
C21 Si3 C23 C24A -43.8(11) . . . . ?
C21 Si3 C23 C28 80.7(11) . . . . ?
C1 Si1 O1 Si2 58.0(8) . . . . ?
C1 Si1 C5 C6A 24.9(11) . . . . ?
C1 Si1 C5 C10 -59.6(9) . . . . ?
C1 Si1 C5 C10A -160.6(8) . . . . ?
C1 Si1 C5 C6 118.9(11) . . . . ?
C4 Si2 O1 Si1 -58.5(8) . . . . ?
C4 Si2 C13 C14 -114.3(11) . . . . ?
C4 Si2 C13 C18A 162.3(9) . . . . ?
C4 Si2 C13 C18 58.5(9) . . . . ?
C4 Si2 C13 C14A -22.5(12) . . . . ?
C27A C26 C25A C24A 4(2) . . . . ?
C14 C13 C18 C17 -14.3(18) . . . . ?
C15A C16 C17A C18A -3.3(18) . . . . ?
C9A C8 C7A C6A -5.1(18) . . . . ?
C6A C5 C10A C9A -8.0(19) . . . . ?
C28A C23 C24A C25A 1(2) . . . . ?
C27 C26 C25 C24 -5(2) . . . . ?
C25 C26 C27 C28 7(2) . . . . ?
C10 C5 C6 C7 -2(2) . . . . ?
C25A C26 C27A C28A -3.4(18) . . . . ?
C24 C23 C28 C27 -3(2) . . . . ?
C9 C8 C7 C6 5.1(19) . . . . ?
C24A C23 C28A C27A -1(2) . . . . ?
C17 C16 C15 C14 -19(2) . . . . ?
C18A C13 C14A C15A -11(2) . . . . ?
C18 C13 C14 C15 10.8(19) . . . . ?
C15 C16 C17 C18 14.4(19) . . . . ?
C10A C5 C6A C7A 9(2) . . . . ?
C7 C8 C9 C10 -2.6(18) . . . . ?
C17A C16 C15A C14A 3.3(19) . . . . ?
C14A C13 C18A C17A 9.9(19) . . . . ?
C28 C23 C24 C25 5(2) . . . . ?
C7A C8 C9A C10A 5.5(17) . . . . ?
C6 C5 C10 C9 4.8(18) . . . . ?
O2 C11 C8 C9A -137.3(9) . . . . ?
O2 C11 C8 C9 121.2(10) . . . . ?
O2 C11 C8 C7 -53.2(12) . . . . ?
O2 C11 C8 C7A 38.1(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT340_ye105               
;
PROBLEM: Low Bond Precision on C-C Bonds

RESPONSE: Disordering, weak crystal.
;
####################################################################### 
# 
# 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_ae1553
_database_code_depnum_ccdc_archive 'CCDC 2181703'
loop_
_audit_author_name
_audit_author_address
'Alexander D. Volodin'
;Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-08-27 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_audit_creation_date             2022-06-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H25 N O2 Si2'
_chemical_formula_sum            'C18 H25 N O2 Si2'
_chemical_formula_weight         343.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_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                   8.8577(8)
_cell_length_b                   13.1585(10)
_cell_length_c                   18.2092(15)
_cell_angle_alpha                89.871(3)
_cell_angle_beta                 76.174(3)
_cell_angle_gamma                72.851(3)
_cell_volume                     1963.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4828
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.625
_cell_measurement_theta_min      2.310
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1560 before and 0.0761 after correction.
The Ratio of minimum to maximum transmission is 0.6953.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1133
_diffrn_reflns_av_unetI/netI     0.1467
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33236
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.755
_diffrn_reflns_theta_min         1.922
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6719
_reflns_number_total             12128
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         12128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.0729
_refine_ls_restrained_S_all      0.995
_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)+(0.0474P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1604
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C7(H7), C8(H8), C10(H10), C11(H11), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), N009(H009), C7A(H7A), C8A(H8A), C10A(H10A), C11A(H11A),
 C14A(H14A), C15A(H15A), C16A(H16A), C17A(H17A), C18A(H18A)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C1A(H1AA,H1AB,H1AC), C2A(H2AA,H2AB,H2AC), C3A(H3AA,H3AB,H3AC),
 C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,H5AC)
;
_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
Si1 Si 0.57744(9) 0.30297(6) 0.55608(4) 0.02199(17) Uani 1 1 d . . . . .
Si2 Si 0.86750(9) 0.29520(6) 0.41022(4) 0.02366(17) Uani 1 1 d . . . . .
O1 O 0.7131(2) 0.31990(15) 0.48366(10) 0.0349(5) Uani 1 1 d . . . . .
O2 O 0.6644(2) 0.64936(13) 0.81191(9) 0.0234(4) Uani 1 1 d . . . . .
N1 N 0.4502(3) 0.60801(16) 0.88896(11) 0.0215(5) Uani 1 1 d . . . . .
H1 H 0.3766 0.5752 0.8893 0.026 Uiso 1 1 calc R U . . .
C1 C 0.3729(4) 0.3564(2) 0.53764(15) 0.0322(7) Uani 1 1 d . . . . .
H1A H 0.3533 0.4316 0.5272 0.048 Uiso 1 1 calc R U . . .
H1B H 0.2897 0.3498 0.5822 0.048 Uiso 1 1 calc R U . . .
H1C H 0.3675 0.3159 0.4937 0.048 Uiso 1 1 calc R U . . .
C2 C 0.6202(4) 0.1603(2) 0.57552(16) 0.0367(7) Uani 1 1 d . . . . .
H2A H 0.6156 0.1193 0.5317 0.055 Uiso 1 1 calc R U . . .
H2B H 0.5385 0.1525 0.6203 0.055 Uiso 1 1 calc R U . . .
H2C H 0.7291 0.1337 0.5848 0.055 Uiso 1 1 calc R U . . .
C3 C 0.7918(4) 0.3475(2) 0.32679(15) 0.0378(7) Uani 1 1 d . . . . .
H3A H 0.7065 0.3169 0.3211 0.057 Uiso 1 1 calc R U . . .
H3B H 0.8822 0.3278 0.2811 0.057 Uiso 1 1 calc R U . . .
H3C H 0.7468 0.4253 0.3341 0.057 Uiso 1 1 calc R U . . .
C4 C 1.0118(4) 0.3633(2) 0.42893(18) 0.0427(8) Uani 1 1 d . . . . .
H4A H 0.9637 0.4406 0.4290 0.064 Uiso 1 1 calc R U . . .
H4B H 1.1140 0.3397 0.3892 0.064 Uiso 1 1 calc R U . . .
H4C H 1.0340 0.3456 0.4784 0.064 Uiso 1 1 calc R U . . .
C5 C 0.9681(4) 0.1493(2) 0.39485(18) 0.0440(8) Uani 1 1 d . . . . .
H5A H 1.0042 0.1227 0.4400 0.066 Uiso 1 1 calc R U . . .
H5B H 1.0627 0.1341 0.3510 0.066 Uiso 1 1 calc R U . . .
H5C H 0.8908 0.1140 0.3853 0.066 Uiso 1 1 calc R U . . .
C6 C 0.5814(3) 0.38567(19) 0.63855(13) 0.0200(5) Uani 1 1 d . . . . .
C7 C 0.6617(3) 0.4637(2) 0.62868(13) 0.0230(6) Uani 1 1 d . . . . .
H7 H 0.7250 0.4696 0.5797 0.028 Uiso 1 1 calc R U . . .
C8 C 0.6513(3) 0.5322(2) 0.68812(13) 0.0221(5) Uani 1 1 d . . . . .
H8 H 0.7053 0.5853 0.6792 0.027 Uiso 1 1 calc R U . . .
C9 C 0.5626(3) 0.52465(18) 0.76117(13) 0.0180(5) Uani 1 1 d . . . . .
C10 C 0.4837(3) 0.44638(19) 0.77268(13) 0.0202(5) Uani 1 1 d . . . . .
H10 H 0.4231 0.4395 0.8221 0.024 Uiso 1 1 calc R U . . .
C11 C 0.4933(3) 0.3786(2) 0.71247(13) 0.0213(5) Uani 1 1 d . . . . .
H11 H 0.4386 0.3259 0.7215 0.026 Uiso 1 1 calc R U . . .
C12 C 0.5630(3) 0.59980(19) 0.82269(13) 0.0197(5) Uani 1 1 d . . . . .
C13 C 0.4369(3) 0.66375(19) 0.95829(13) 0.0209(5) Uani 1 1 d . . . . .
C14 C 0.5043(3) 0.7461(2) 0.96182(14) 0.0260(6) Uani 1 1 d . . . . .
H14 H 0.5583 0.7698 0.9166 0.031 Uiso 1 1 calc R U . . .
C15 C 0.4921(3) 0.7935(2) 1.03193(15) 0.0297(6) Uani 1 1 d . . . . .
H15 H 0.5419 0.8477 1.0346 0.036 Uiso 1 1 calc R U . . .
C16 C 0.4082(3) 0.7625(2) 1.09785(14) 0.0302(6) Uani 1 1 d . . . . .
H16 H 0.4006 0.7951 1.1456 0.036 Uiso 1 1 calc R U . . .
C17 C 0.3351(3) 0.6833(2) 1.09391(14) 0.0278(6) Uani 1 1 d . . . . .
H17 H 0.2739 0.6635 1.1389 0.033 Uiso 1 1 calc R U . . .
C18 C 0.3515(3) 0.6332(2) 1.02442(13) 0.0234(6) Uani 1 1 d . . . . .
H18 H 0.3040 0.5776 1.0220 0.028 Uiso 1 1 calc R U . . .
Si1A Si 0.10296(9) 0.13734(6) 0.69519(4) 0.02212(17) Uani 1 1 d . . . . .
Si2A Si 0.37930(10) -0.05710(6) 0.73460(5) 0.03074(19) Uani 1 1 d . . . . .
O1A O 0.2638(2) 0.04496(14) 0.70286(11) 0.0337(5) Uani 1 1 d . . . . .
O2A O 0.1634(2) 0.53758(13) 0.91682(9) 0.0229(4) Uani 1 1 d . . . . .
N009 N -0.0547(3) 0.63561(15) 0.87581(11) 0.0204(4) Uani 1 1 d . . . . .
H009 H -0.1248 0.6310 0.8499 0.025 Uiso 1 1 calc R U . . .
C1A C -0.0847(4) 0.1029(2) 0.73915(17) 0.0399(8) Uani 1 1 d . . . . .
H1AA H -0.0812 0.0357 0.7147 0.060 Uiso 1 1 calc R U . . .
H1AB H -0.1800 0.1597 0.7327 0.060 Uiso 1 1 calc R U . . .
H1AC H -0.0924 0.0950 0.7933 0.060 Uiso 1 1 calc R U . . .
C2A C 0.1159(4) 0.1559(2) 0.59280(15) 0.0407(8) Uani 1 1 d . . . . .
H2AA H 0.2157 0.1738 0.5697 0.061 Uiso 1 1 calc R U . . .
H2AB H 0.0208 0.2138 0.5874 0.061 Uiso 1 1 calc R U . . .
H2AC H 0.1179 0.0897 0.5674 0.061 Uiso 1 1 calc R U . . .
C3A C 0.2516(4) -0.1204(3) 0.80261(17) 0.0496(9) Uani 1 1 d . . . . .
H3AA H 0.1921 -0.0710 0.8474 0.074 Uiso 1 1 calc R U . . .
H3AB H 0.3211 -0.1855 0.8179 0.074 Uiso 1 1 calc R U . . .
H3AC H 0.1737 -0.1384 0.7788 0.074 Uiso 1 1 calc R U . . .
C4A C 0.5125(5) -0.0086(3) 0.7808(2) 0.0697(12) Uani 1 1 d . . . . .
H4AA H 0.5594 0.0393 0.7481 0.105 Uiso 1 1 calc R U . . .
H4AB H 0.6005 -0.0695 0.7892 0.105 Uiso 1 1 calc R U . . .
H4AC H 0.4482 0.0299 0.8296 0.105 Uiso 1 1 calc R U . . .
C5A C 0.5059(4) -0.1499(2) 0.65179(19) 0.0505(9) Uani 1 1 d . . . . .
H5AA H 0.4351 -0.1699 0.6244 0.076 Uiso 1 1 calc R U . . .
H5AB H 0.5737 -0.2139 0.6690 0.076 Uiso 1 1 calc R U . . .
H5AC H 0.5762 -0.1150 0.6180 0.076 Uiso 1 1 calc R U . . .
C6A C 0.0963(3) 0.26212(19) 0.74718(13) 0.0211(5) Uani 1 1 d . . . . .
C7A C 0.1596(3) 0.2576(2) 0.81111(13) 0.0236(6) Uani 1 1 d . . . . .
H7A H 0.2132 0.1900 0.8261 0.028 Uiso 1 1 calc R U . . .
C8A C 0.1463(3) 0.34869(19) 0.85282(14) 0.0226(5) Uani 1 1 d . . . . .
H8A H 0.1922 0.3430 0.8953 0.027 Uiso 1 1 calc R U . . .
C9A C 0.0663(3) 0.44874(19) 0.83315(13) 0.0189(5) Uani 1 1 d . . . . .
C10A C 0.0021(3) 0.45522(19) 0.76972(13) 0.0214(5) Uani 1 1 d . . . . .
H10A H -0.0522 0.5229 0.7551 0.026 Uiso 1 1 calc R U . . .
C11A C 0.0175(3) 0.36319(19) 0.72812(13) 0.0228(6) Uani 1 1 d . . . . .
H11A H -0.0272 0.3691 0.6852 0.027 Uiso 1 1 calc R U . . .
C12A C 0.0620(3) 0.54468(19) 0.87914(13) 0.0200(5) Uani 1 1 d . . . . .
C13A C -0.0782(3) 0.73834(19) 0.90928(13) 0.0195(5) Uani 1 1 d . . . . .
C14A C -0.0248(3) 0.7542(2) 0.97310(13) 0.0231(6) Uani 1 1 d . . . . .
H14A H 0.0357 0.6953 0.9950 0.028 Uiso 1 1 calc R U . . .
C15A C -0.0613(3) 0.8576(2) 1.00434(15) 0.0286(6) Uani 1 1 d . . . . .
H15A H -0.0237 0.8689 1.0474 0.034 Uiso 1 1 calc R U . . .
C16A C -0.1509(4) 0.9441(2) 0.97414(15) 0.0290(6) Uani 1 1 d . . . . .
H16A H -0.1775 1.0140 0.9970 0.035 Uiso 1 1 calc R U . . .
C17A C -0.2020(3) 0.9276(2) 0.90970(15) 0.0276(6) Uani 1 1 d . . . . .
H17A H -0.2626 0.9866 0.8879 0.033 Uiso 1 1 calc R U . . .
C18A C -0.1645(3) 0.8252(2) 0.87744(14) 0.0239(6) Uani 1 1 d . . . . .
H18A H -0.1982 0.8144 0.8331 0.029 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 O1 1.6224(18) . ?
Si1 C1 1.851(3) . ?
Si1 C2 1.853(3) . ?
Si1 C6 1.869(2) . ?
Si2 O1 1.6216(18) . ?
Si2 C3 1.855(3) . ?
Si2 C4 1.854(3) . ?
Si2 C5 1.852(3) . ?
O2 C12 1.238(3) . ?
N1 H1 0.8800 . ?
N1 C12 1.352(3) . ?
N1 C13 1.424(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.401(3) . ?
C6 C11 1.403(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(3) . ?
C9 C10 1.395(3) . ?
C9 C12 1.497(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(3) . ?
C11 H11 0.9500 . ?
C13 C14 1.391(3) . ?
C13 C18 1.388(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(3) . ?
C18 H18 0.9500 . ?
Si1A O1A 1.612(2) . ?
Si1A C1A 1.848(3) . ?
Si1A C2A 1.860(3) . ?
Si1A C6A 1.876(2) . ?
Si2A O1A 1.629(2) . ?
Si2A C3A 1.841(3) . ?
Si2A C4A 1.851(4) . ?
Si2A C5A 1.848(3) . ?
O2A C12A 1.238(3) . ?
N009 H009 0.8800 . ?
N009 C12A 1.343(3) . ?
N009 C13A 1.421(3) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A C7A 1.402(3) . ?
C6A C11A 1.394(3) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.381(3) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.390(3) . ?
C9A C10A 1.396(3) . ?
C9A C12A 1.502(3) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.384(3) . ?
C11A H11A 0.9500 . ?
C13A C14A 1.393(3) . ?
C13A C18A 1.386(3) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.391(3) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.379(4) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.393(4) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.385(3) . ?
C18A H18A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Si1 C1 108.96(12) . . ?
O1 Si1 C2 111.09(12) . . ?
O1 Si1 C6 107.06(10) . . ?
C1 Si1 C2 110.91(14) . . ?
C1 Si1 C6 107.28(12) . . ?
C2 Si1 C6 111.37(12) . . ?
O1 Si2 C3 108.41(13) . . ?
O1 Si2 C4 108.21(13) . . ?
O1 Si2 C5 109.19(13) . . ?
C4 Si2 C3 110.36(14) . . ?
C5 Si2 C3 110.54(14) . . ?
C5 Si2 C4 110.07(15) . . ?
Si2 O1 Si1 161.46(14) . . ?
C12 N1 H1 116.3 . . ?
C12 N1 C13 127.3(2) . . ?
C13 N1 H1 116.3 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 Si1 121.50(17) . . ?
C7 C6 C11 116.7(2) . . ?
C11 C6 Si1 121.64(18) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 C6 121.8(2) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.9(2) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C10 118.4(2) . . ?
C8 C9 C12 117.2(2) . . ?
C10 C9 C12 124.4(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.8 . . ?
C6 C11 H11 119.0 . . ?
C10 C11 C6 121.9(2) . . ?
C10 C11 H11 119.0 . . ?
O2 C12 N1 123.4(2) . . ?
O2 C12 C9 120.2(2) . . ?
N1 C12 C9 116.4(2) . . ?
C14 C13 N1 123.0(2) . . ?
C18 C13 N1 117.2(2) . . ?
C18 C13 C14 119.8(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.5(2) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(2) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.7(2) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
O1A Si1A C1A 111.34(13) . . ?
O1A Si1A C2A 108.63(13) . . ?
O1A Si1A C6A 107.69(11) . . ?
C1A Si1A C2A 109.77(15) . . ?
C1A Si1A C6A 107.98(12) . . ?
C2A Si1A C6A 111.43(12) . . ?
O1A Si2A C3A 109.79(14) . . ?
O1A Si2A C4A 107.95(14) . . ?
O1A Si2A C5A 107.25(14) . . ?
C3A Si2A C4A 110.70(18) . . ?
C3A Si2A C5A 111.54(15) . . ?
C5A Si2A C4A 109.49(18) . . ?
Si1A O1A Si2A 160.07(14) . . ?
C12A N009 H009 116.2 . . ?
C12A N009 C13A 127.6(2) . . ?
C13A N009 H009 116.2 . . ?
Si1A C1A H1AA 109.5 . . ?
Si1A C1A H1AB 109.5 . . ?
Si1A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
Si1A C2A H2AA 109.5 . . ?
Si1A C2A H2AB 109.5 . . ?
Si1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
Si2A C3A H3AA 109.5 . . ?
Si2A C3A H3AB 109.5 . . ?
Si2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
Si2A C4A H4AA 109.5 . . ?
Si2A C4A H4AB 109.5 . . ?
Si2A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
Si2A C5A H5AA 109.5 . . ?
Si2A C5A H5AB 109.5 . . ?
Si2A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C7A C6A Si1A 121.09(19) . . ?
C11A C6A Si1A 121.96(19) . . ?
C11A C6A C7A 116.8(2) . . ?
C6A C7A H7A 119.1 . . ?
C8A C7A C6A 121.8(2) . . ?
C8A C7A H7A 119.1 . . ?
C7A C8A H8A 119.7 . . ?
C7A C8A C9A 120.6(2) . . ?
C9A C8A H8A 119.7 . . ?
C8A C9A C10A 118.7(2) . . ?
C8A C9A C12A 117.8(2) . . ?
C10A C9A C12A 123.5(2) . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A C9A 120.1(2) . . ?
C11A C10A H10A 120.0 . . ?
C6A C11A H11A 118.9 . . ?
C10A C11A C6A 122.1(2) . . ?
C10A C11A H11A 118.9 . . ?
O2A C12A N009 123.5(2) . . ?
O2A C12A C9A 120.1(2) . . ?
N009 C12A C9A 116.4(2) . . ?
C14A C13A N009 123.2(2) . . ?
C18A C13A N009 117.0(2) . . ?
C18A C13A C14A 119.8(2) . . ?
C13A C14A H14A 120.5 . . ?
C15A C14A C13A 119.0(2) . . ?
C15A C14A H14A 120.5 . . ?
C14A C15A H15A 119.3 . . ?
C16A C15A C14A 121.4(3) . . ?
C16A C15A H15A 119.3 . . ?
C15A C16A H16A 120.4 . . ?
C15A C16A C17A 119.2(2) . . ?
C17A C16A H16A 120.4 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A C16A 120.0(3) . . ?
C18A C17A H17A 120.0 . . ?
C13A C18A H18A 119.7 . . ?
C17A C18A C13A 120.6(2) . . ?
C17A C18A H18A 119.7 . . ?

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
Si1 C6 C7 C8 173.3(2) . . . . ?
Si1 C6 C11 C10 -174.0(2) . . . . ?
O1 Si1 C6 C7 13.5(3) . . . . ?
O1 Si1 C6 C11 -171.7(2) . . . . ?
N1 C13 C14 C15 -177.3(2) . . . . ?
N1 C13 C18 C17 179.4(2) . . . . ?
C1 Si1 O1 Si2 -116.8(5) . . . . ?
C1 Si1 C6 C7 -103.3(2) . . . . ?
C1 Si1 C6 C11 71.5(2) . . . . ?
C2 Si1 O1 Si2 5.6(5) . . . . ?
C2 Si1 C6 C7 135.2(2) . . . . ?
C2 Si1 C6 C11 -50.1(3) . . . . ?
C3 Si2 O1 Si1 117.7(5) . . . . ?
C4 Si2 O1 Si1 -122.6(5) . . . . ?
C5 Si2 O1 Si1 -2.8(5) . . . . ?
C6 Si1 O1 Si2 127.4(5) . . . . ?
C6 C7 C8 C9 1.4(4) . . . . ?
C7 C6 C11 C10 1.0(4) . . . . ?
C7 C8 C9 C10 -0.3(4) . . . . ?
C7 C8 C9 C12 177.9(2) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C8 C9 C12 O2 -14.9(4) . . . . ?
C8 C9 C12 N1 166.1(2) . . . . ?
C9 C10 C11 C6 0.0(4) . . . . ?
C10 C9 C12 O2 163.2(2) . . . . ?
C10 C9 C12 N1 -15.8(4) . . . . ?
C11 C6 C7 C8 -1.7(4) . . . . ?
C12 N1 C13 C14 21.9(4) . . . . ?
C12 N1 C13 C18 -158.4(2) . . . . ?
C12 C9 C10 C11 -178.5(2) . . . . ?
C13 N1 C12 O2 -6.7(4) . . . . ?
C13 N1 C12 C9 172.3(2) . . . . ?
C13 C14 C15 C16 -2.6(4) . . . . ?
C14 C13 C18 C17 -0.9(4) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
C15 C16 C17 C18 2.3(4) . . . . ?
C16 C17 C18 C13 -1.8(4) . . . . ?
C18 C13 C14 C15 3.1(4) . . . . ?
Si1A C6A C7A C8A -175.79(19) . . . . ?
Si1A C6A C11A C10A 175.27(19) . . . . ?
O1A Si1A C6A C7A -31.4(2) . . . . ?
O1A Si1A C6A C11A 153.8(2) . . . . ?
N009 C13A C14A C15A -176.5(2) . . . . ?
N009 C13A C18A C17A 175.7(2) . . . . ?
C1A Si1A O1A Si2A -22.2(4) . . . . ?
C1A Si1A C6A C7A 89.0(2) . . . . ?
C1A Si1A C6A C11A -85.9(2) . . . . ?
C2A Si1A O1A Si2A -143.2(4) . . . . ?
C2A Si1A C6A C7A -150.4(2) . . . . ?
C2A Si1A C6A C11A 34.7(3) . . . . ?
C3A Si2A O1A Si1A 11.0(4) . . . . ?
C4A Si2A O1A Si1A -109.8(4) . . . . ?
C5A Si2A O1A Si1A 132.4(4) . . . . ?
C6A Si1A O1A Si2A 96.0(4) . . . . ?
C6A C7A C8A C9A 1.1(4) . . . . ?
C7A C6A C11A C10A 0.2(4) . . . . ?
C7A C8A C9A C10A -1.0(4) . . . . ?
C7A C8A C9A C12A -177.7(2) . . . . ?
C8A C9A C10A C11A 0.5(4) . . . . ?
C8A C9A C12A O2A 20.9(3) . . . . ?
C8A C9A C12A N009 -159.8(2) . . . . ?
C9A C10A C11A C6A -0.1(4) . . . . ?
C10A C9A C12A O2A -155.6(2) . . . . ?
C10A C9A C12A N009 23.7(3) . . . . ?
C11A C6A C7A C8A -0.7(4) . . . . ?
C12A N009 C13A C14A -25.4(4) . . . . ?
C12A N009 C13A C18A 157.3(2) . . . . ?
C12A C9A C10A C11A 177.0(2) . . . . ?
C13A N009 C12A O2A 4.0(4) . . . . ?
C13A N009 C12A C9A -175.3(2) . . . . ?
C13A C14A C15A C16A 1.0(4) . . . . ?
C14A C13A C18A C17A -1.7(4) . . . . ?
C14A C15A C16A C17A -1.8(4) . . . . ?
C15A C16A C17A C18A 0.9(4) . . . . ?
C16A C17A C18A C13A 0.9(4) . . . . ?
C18A C13A C14A C15A 0.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ae2403
_database_code_depnum_ccdc_archive 'CCDC 2181705'
loop_
_audit_author_name
_audit_author_address
'Alexander D. Volodin'
;Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-08-27 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_audit_creation_date             2022-06-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H42 Cu2 N4 O11 Si2, C H4 O'
_chemical_formula_sum            'C37 H46 Cu2 N4 O12 Si2'
_chemical_formula_weight         922.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 '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'

_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                   12.4163(3)
_cell_length_b                   13.6044(3)
_cell_length_c                   14.8077(3)
_cell_angle_alpha                104.2380(10)
_cell_angle_beta                 108.8160(10)
_cell_angle_gamma                106.8640(10)
_cell_volume                     2100.61(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7979
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.411
_cell_measurement_theta_min      2.618
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.848
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0994 before and 0.0467 after correction.
The Ratio of minimum to maximum transmission is 0.8359.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31110
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.614
_diffrn_reflns_theta_min         1.687
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9155
_reflns_number_total             12809
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         12809
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.016
_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)+(0.0409P)²+0.6464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1055
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N1(H1), C27(H27), C25(H25), C28(H28), C26(H26), C13(H13), C18(H18),
 C16(H16), C14(H14), C10(H10), C19(H19), C22(H22), C9(H9), C15(H15), C21(H21),
 C7(H7), C6(H6)
2.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C31(H31A,H31B,H31C), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C),
 C2(H2A,H2B,H2C), C33(H33A,H33B,H33C), C37(H37A,H37B,H37C), C4(H4A,H4B,H4C),
 C29(H29A,H29B,H29C)
2.c Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_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
Cu2 Cu 0.22430(3) 0.34072(2) 0.52484(2) 0.01427(7) Uani 1 1 d . . . . .
Cu1 Cu 0.27244(3) 0.16260(2) 0.50161(2) 0.01553(7) Uani 1 1 d . . . . .
Si1 Si 0.37783(6) 0.20185(5) 1.09943(5) 0.01760(13) Uani 1 1 d . . . . .
Si2 Si 0.16508(6) 0.28776(5) 1.05526(5) 0.01873(14) Uani 1 1 d . . . . .
O11 O 0.13588(15) 0.11370(13) 0.36380(12) 0.0198(3) Uani 1 1 d . . . . .
O5 O 0.15769(15) 0.11536(13) 0.56254(13) 0.0199(3) Uani 1 1 d . . . . .
O12 O 0.08057(15) 0.25641(13) 0.39305(12) 0.0202(3) Uani 1 1 d . . . . .
O8 O 0.37134(15) 0.40713(13) 0.65710(12) 0.0205(3) Uani 1 1 d . . . . .
O10 O 0.32991(15) 0.37049(13) 0.45195(12) 0.0186(3) Uani 1 1 d . . . . .
O6 O 0.12991(15) 0.27371(13) 0.59575(13) 0.0200(3) Uani 1 1 d . . . . .
O9 O 0.39149(15) 0.23117(13) 0.45353(13) 0.0209(3) Uani 1 1 d . . . . .
O7 O 0.40224(15) 0.25116(13) 0.64561(13) 0.0204(3) Uani 1 1 d . . . . .
O3 O 0.10314(18) 0.62502(15) 0.78071(14) 0.0280(4) Uani 1 1 d . . . . .
O1 O 0.29880(16) 0.27833(14) 1.08035(13) 0.0225(4) Uani 1 1 d . . . . .
O2 O 0.40389(17) -0.12683(14) 0.68101(14) 0.0271(4) Uani 1 1 d . . . . .
N4 N 0.18435(17) 0.48997(14) 0.53454(14) 0.0150(4) Uani 1 1 d . . . . .
N3 N 0.15527(17) 0.50615(15) 0.68196(14) 0.0159(4) Uani 1 1 d . . . . .
H3 H 0.1735 0.4478 0.6777 0.019 Uiso 1 1 calc R U . . .
N2 N 0.29673(18) 0.00478(15) 0.45412(15) 0.0176(4) Uani 1 1 d . . . . .
N1 N 0.32678(19) -0.01938(15) 0.60631(15) 0.0196(4) Uani 1 1 d . . . . .
H1 H 0.2928 0.0285 0.6157 0.024 Uiso 1 1 calc R U . . .
C24 C 0.1563(2) 0.54754(17) 0.60407(17) 0.0147(4) Uani 1 1 d . . . . .
C34 C 0.3951(2) 0.31787(18) 0.43578(17) 0.0166(4) Uani 1 1 d . . . . .
C30 C 0.1142(2) 0.17980(18) 0.60130(18) 0.0182(4) Uani 1 1 d . . . . .
C27 C 0.1584(2) 0.61094(19) 0.44414(19) 0.0201(5) Uani 1 1 d . . . . .
H27 H 0.1599 0.6315 0.3876 0.024 Uiso 1 1 calc R U . . .
C12 C 0.3342(2) -0.05077(18) 0.51206(18) 0.0170(4) Uani 1 1 d . . . . .
O4 O 0.1846(2) 0.7535(2) 0.99057(18) 0.0518(6) Uani 1 1 d . . . . .
H4 H 0.1536 0.7191 0.9267 0.078 Uiso 1 1 calc R U . . .
C23 C 0.1299(2) 0.54418(19) 0.76267(18) 0.0185(5) Uani 1 1 d . . . . .
C25 C 0.1288(2) 0.63886(18) 0.59872(18) 0.0183(5) Uani 1 1 d . . . . .
H25 H 0.1094 0.6781 0.6495 0.022 Uiso 1 1 calc R U . . .
C28 C 0.1838(2) 0.52137(18) 0.45517(18) 0.0182(4) Uani 1 1 d . . . . .
H28 H 0.2017 0.4800 0.4045 0.022 Uiso 1 1 calc R U . . .
C11 C 0.3658(2) -0.05367(19) 0.68620(18) 0.0194(5) Uani 1 1 d . . . . .
C36 C 0.0692(2) 0.16440(18) 0.33675(18) 0.0181(5) Uani 1 1 d . . . . .
C32 C 0.4270(2) 0.35124(18) 0.69233(18) 0.0182(5) Uani 1 1 d . . . . .
C20 C 0.1386(2) 0.48077(18) 0.83222(18) 0.0188(5) Uani 1 1 d . . . . .
C17 C 0.1567(2) 0.36943(18) 0.96983(18) 0.0190(5) Uani 1 1 d . . . . .
C26 C 0.1306(2) 0.67031(19) 0.51739(18) 0.0199(5) Uani 1 1 d . . . . .
H26 H 0.1128 0.7325 0.5116 0.024 Uiso 1 1 calc R U . . .
C13 C 0.3770(2) -0.13168(19) 0.4809(2) 0.0214(5) Uani 1 1 d . . . . .
H13 H 0.4052 -0.1685 0.5244 0.026 Uiso 1 1 calc R U . . .
C35 C 0.4841(2) 0.36319(19) 0.39311(19) 0.0216(5) Uani 1 1 d . . . . .
H35A H 0.4400 0.3763 0.3322 0.032 Uiso 1 1 calc R U . . .
H35B H 0.5192 0.3098 0.3739 0.032 Uiso 1 1 calc R U . . .
H35C H 0.5512 0.4331 0.4454 0.032 Uiso 1 1 calc R U . . .
C8 C 0.3596(2) 0.00658(19) 0.78173(18) 0.0197(5) Uani 1 1 d . . . . .
C5 C 0.3620(2) 0.11864(19) 0.97078(18) 0.0200(5) Uani 1 1 d . . . . .
C18 C 0.2479(2) 0.3992(2) 0.93454(19) 0.0216(5) Uani 1 1 d . . . . .
H18 H 0.3189 0.3831 0.9591 0.026 Uiso 1 1 calc R U . . .
C16 C 0.2957(2) -0.0225(2) 0.36028(19) 0.0238(5) Uani 1 1 d . . . . .
H16 H 0.2673 0.0153 0.3180 0.029 Uiso 1 1 calc R U . . .
C14 C 0.3767(2) -0.15596(19) 0.3854(2) 0.0245(5) Uani 1 1 d . . . . .
H14 H 0.4062 -0.2099 0.3623 0.029 Uiso 1 1 calc R U . . .
C10 C 0.3549(2) 0.0107(2) 0.94427(19) 0.0250(5) Uani 1 1 d . . . . .
H10 H 0.3499 -0.0264 0.9904 0.030 Uiso 1 1 calc R U . . .
C19 C 0.2387(2) 0.45164(19) 0.86497(18) 0.0212(5) Uani 1 1 d . . . . .
H19 H 0.3004 0.4676 0.8398 0.025 Uiso 1 1 calc R U . . .
C22 C 0.0551(2) 0.3978(2) 0.9341(2) 0.0257(5) Uani 1 1 d . . . . .
H22 H -0.0095 0.3779 0.9559 0.031 Uiso 1 1 calc R U . . .
C31 C 0.0416(3) 0.1427(2) 0.6592(2) 0.0278(6) Uani 1 1 d . . . . .
H31A H -0.0259 0.0696 0.6154 0.042 Uiso 1 1 calc R U . . .
H31B H 0.0066 0.1960 0.6789 0.042 Uiso 1 1 calc R U . . .
H31C H 0.0967 0.1383 0.7212 0.042 Uiso 1 1 calc R U . . .
C1 C 0.3173(2) 0.1079(2) 1.1604(2) 0.0258(5) Uani 1 1 d . . . . .
H1A H 0.3066 0.1501 1.2184 0.039 Uiso 1 1 calc R U . . .
H1B H 0.3764 0.0756 1.1852 0.039 Uiso 1 1 calc R U . . .
H1C H 0.2371 0.0487 1.1097 0.039 Uiso 1 1 calc R U . . .
C9 C 0.3550(3) -0.0439(2) 0.8520(2) 0.0265(5) Uani 1 1 d . . . . .
H9 H 0.3519 -0.1169 0.8367 0.032 Uiso 1 1 calc R U . . .
C3 C 0.1632(2) 0.3607(2) 1.17794(19) 0.0249(5) Uani 1 1 d . . . . .
H3A H 0.1795 0.3210 1.2243 0.037 Uiso 1 1 calc R U . . .
H3B H 0.0816 0.3633 1.1641 0.037 Uiso 1 1 calc R U . . .
H3C H 0.2276 0.4364 1.2102 0.037 Uiso 1 1 calc R U . . .
C2 C 0.5439(2) 0.29902(19) 1.17592(19) 0.0226(5) Uani 1 1 d . . . . .
H2A H 0.5795 0.3195 1.1297 0.034 Uiso 1 1 calc R U . . .
H2B H 0.5897 0.2630 1.2133 0.034 Uiso 1 1 calc R U . . .
H2C H 0.5500 0.3658 1.2251 0.034 Uiso 1 1 calc R U . . .
C15 C 0.3338(3) -0.1027(2) 0.3222(2) 0.0281(6) Uani 1 1 d . . . . .
H15 H 0.3308 -0.1208 0.2550 0.034 Uiso 1 1 calc R U . . .
C21 C 0.0474(2) 0.4541(2) 0.8677(2) 0.0259(5) Uani 1 1 d . . . . .
H21 H -0.0207 0.4747 0.8463 0.031 Uiso 1 1 calc R U . . .
C33 C 0.5294(2) 0.4086(2) 0.7999(2) 0.0280(6) Uani 1 1 d . . . . .
H33A H 0.5577 0.4890 0.8193 0.042 Uiso 1 1 calc R U . . .
H33B H 0.5990 0.3874 0.8026 0.042 Uiso 1 1 calc R U . . .
H33C H 0.4981 0.3867 0.8479 0.042 Uiso 1 1 calc R U . . .
C37 C -0.0332(2) 0.1110(2) 0.22975(19) 0.0264(5) Uani 1 1 d . . . . .
H37A H -0.0004 0.0864 0.1805 0.040 Uiso 1 1 calc R U . . .
H37B H -0.0665 0.1648 0.2136 0.040 Uiso 1 1 calc R U . . .
H37C H -0.0996 0.0472 0.2253 0.040 Uiso 1 1 calc R U . . .
C4 C 0.0348(3) 0.1499(2) 0.9841(2) 0.0287(6) Uani 1 1 d . . . . .
H4A H 0.0341 0.1162 0.9172 0.043 Uiso 1 1 calc R U . . .
H4B H -0.0438 0.1579 0.9736 0.043 Uiso 1 1 calc R U . . .
H4C H 0.0450 0.1026 1.0238 0.043 Uiso 1 1 calc R U . . .
C7 C 0.3639(3) 0.1133(2) 0.8061(2) 0.0324(6) Uani 1 1 d . . . . .
H7 H 0.3656 0.1492 0.7588 0.039 Uiso 1 1 calc R U . . .
C6 C 0.3656(3) 0.1674(2) 0.8990(2) 0.0363(7) Uani 1 1 d . . . . .
H6 H 0.3693 0.2406 0.9145 0.044 Uiso 1 1 calc R U . . .
C29 C 0.3023(4) 0.7551(3) 1.0354(3) 0.0594(10) Uani 1 1 d . . . . .
H29A H 0.3458 0.7677 0.9919 0.089 Uiso 1 1 calc R U . . .
H29B H 0.2949 0.6839 1.0423 0.089 Uiso 1 1 calc R U . . .
H29C H 0.3493 0.8147 1.1035 0.089 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
Cu2 Cu1 2.6288(4) . ?
Cu2 O12 1.9426(17) . ?
Cu2 O8 1.9624(17) . ?
Cu2 O10 1.9668(15) . ?
Cu2 O6 1.9879(15) . ?
Cu2 N4 2.2082(17) . ?
Cu1 O11 1.9818(17) . ?
Cu1 O5 1.9595(15) . ?
Cu1 O9 1.9411(16) . ?
Cu1 O7 1.9972(17) . ?
Cu1 N2 2.2283(18) . ?
Si1 O1 1.6381(17) . ?
Si1 C5 1.875(2) . ?
Si1 C1 1.860(2) . ?
Si1 C2 1.859(3) . ?
Si2 O1 1.6310(17) . ?
Si2 C17 1.876(2) . ?
Si2 C3 1.855(2) . ?
Si2 C4 1.847(3) . ?
O11 C36 1.255(3) . ?
O5 C30 1.272(3) . ?
O12 C36 1.261(3) . ?
O8 C32 1.263(3) . ?
O10 C34 1.265(3) . ?
O6 C30 1.263(3) . ?
O9 C34 1.262(3) . ?
O7 C32 1.258(3) . ?
O3 C23 1.232(3) . ?
O2 C11 1.217(3) . ?
N4 C24 1.337(3) . ?
N4 C28 1.344(3) . ?
N3 H3 0.8800 . ?
N3 C24 1.404(3) . ?
N3 C23 1.352(3) . ?
N2 C12 1.337(3) . ?
N2 C16 1.342(3) . ?
N1 H1 0.8800 . ?
N1 C12 1.397(3) . ?
N1 C11 1.373(3) . ?
C24 C25 1.394(3) . ?
C34 C35 1.499(3) . ?
C30 C31 1.499(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(3) . ?
C27 C26 1.386(3) . ?
C12 C13 1.398(3) . ?
O4 H4 0.8400 . ?
O4 C29 1.388(4) . ?
C23 C20 1.495(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(3) . ?
C28 H28 0.9500 . ?
C11 C8 1.488(3) . ?
C36 C37 1.501(3) . ?
C32 C33 1.507(3) . ?
C20 C19 1.389(3) . ?
C20 C21 1.389(3) . ?
C17 C18 1.393(3) . ?
C17 C22 1.404(3) . ?
C26 H26 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.370(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C8 C9 1.387(3) . ?
C8 C7 1.388(3) . ?
C5 C10 1.392(3) . ?
C5 C6 1.389(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.379(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.386(3) . ?
C19 H19 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.384(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C9 H9 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C15 H15 0.9500 . ?
C21 H21 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C6 1.382(4) . ?
C6 H6 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
O12 Cu2 Cu1 87.24(5) . . ?
O12 Cu2 O8 172.39(6) . . ?
O12 Cu2 O10 89.37(7) . . ?
O12 Cu2 O6 90.72(7) . . ?
O12 Cu2 N4 90.70(7) . . ?
O8 Cu2 Cu1 85.29(5) . . ?
O8 Cu2 O10 90.89(7) . . ?
O8 Cu2 O6 86.90(7) . . ?
O8 Cu2 N4 96.84(7) . . ?
O10 Cu2 Cu1 81.44(4) . . ?
O10 Cu2 O6 163.74(6) . . ?
O10 Cu2 N4 95.36(6) . . ?
O6 Cu2 Cu1 82.32(4) . . ?
O6 Cu2 N4 100.90(6) . . ?
N4 Cu2 Cu1 176.21(5) . . ?
O11 Cu1 Cu2 80.68(4) . . ?
O11 Cu1 O7 163.83(6) . . ?
O11 Cu1 N2 90.32(7) . . ?
O5 Cu1 Cu2 86.18(4) . . ?
O5 Cu1 O11 93.07(7) . . ?
O5 Cu1 O7 86.60(7) . . ?
O5 Cu1 N2 97.39(7) . . ?
O9 Cu1 Cu2 86.64(5) . . ?
O9 Cu1 O11 89.92(7) . . ?
O9 Cu1 O5 171.67(7) . . ?
O9 Cu1 O7 88.37(7) . . ?
O9 Cu1 N2 90.36(7) . . ?
O7 Cu1 Cu2 83.16(4) . . ?
O7 Cu1 N2 105.77(7) . . ?
N2 Cu1 Cu2 170.51(5) . . ?
O1 Si1 C5 107.44(10) . . ?
O1 Si1 C1 110.90(11) . . ?
O1 Si1 C2 106.50(10) . . ?
C1 Si1 C5 110.06(11) . . ?
C2 Si1 C5 107.26(11) . . ?
C2 Si1 C1 114.36(12) . . ?
O1 Si2 C17 104.71(10) . . ?
O1 Si2 C3 108.77(11) . . ?
O1 Si2 C4 111.37(11) . . ?
C3 Si2 C17 111.78(11) . . ?
C4 Si2 C17 108.66(12) . . ?
C4 Si2 C3 111.38(12) . . ?
C36 O11 Cu1 125.90(15) . . ?
C30 O5 Cu1 121.53(14) . . ?
C36 O12 Cu2 119.72(15) . . ?
C32 O8 Cu2 122.30(15) . . ?
C34 O10 Cu2 124.88(14) . . ?
C30 O6 Cu2 125.00(15) . . ?
C34 O9 Cu1 120.36(14) . . ?
C32 O7 Cu1 123.21(15) . . ?
Si2 O1 Si1 146.98(11) . . ?
C24 N4 Cu2 129.24(14) . . ?
C24 N4 C28 117.85(19) . . ?
C28 N4 Cu2 112.83(14) . . ?
C24 N3 H3 115.7 . . ?
C23 N3 H3 115.7 . . ?
C23 N3 C24 128.52(18) . . ?
C12 N2 Cu1 128.60(15) . . ?
C12 N2 C16 117.88(19) . . ?
C16 N2 Cu1 112.16(14) . . ?
C12 N1 H1 115.8 . . ?
C11 N1 H1 115.8 . . ?
C11 N1 C12 128.30(19) . . ?
N4 C24 N3 113.58(18) . . ?
N4 C24 C25 123.1(2) . . ?
C25 C24 N3 123.3(2) . . ?
O10 C34 C35 117.10(19) . . ?
O9 C34 O10 125.1(2) . . ?
O9 C34 C35 117.81(19) . . ?
O5 C30 C31 117.8(2) . . ?
O6 C30 O5 124.3(2) . . ?
O6 C30 C31 117.9(2) . . ?
C28 C27 H27 120.7 . . ?
C28 C27 C26 118.5(2) . . ?
C26 C27 H27 120.7 . . ?
N2 C12 N1 113.34(18) . . ?
N2 C12 C13 122.9(2) . . ?
N1 C12 C13 123.7(2) . . ?
C29 O4 H4 109.5 . . ?
O3 C23 N3 124.4(2) . . ?
O3 C23 C20 121.0(2) . . ?
N3 C23 C20 114.62(18) . . ?
C24 C25 H25 121.1 . . ?
C26 C25 C24 117.8(2) . . ?
C26 C25 H25 121.1 . . ?
N4 C28 C27 122.9(2) . . ?
N4 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
O2 C11 N1 123.4(2) . . ?
O2 C11 C8 121.7(2) . . ?
N1 C11 C8 114.94(19) . . ?
O11 C36 O12 125.0(2) . . ?
O11 C36 C37 117.8(2) . . ?
O12 C36 C37 117.2(2) . . ?
O8 C32 C33 117.2(2) . . ?
O7 C32 O8 125.3(2) . . ?
O7 C32 C33 117.5(2) . . ?
C19 C20 C23 121.1(2) . . ?
C21 C20 C23 119.5(2) . . ?
C21 C20 C19 119.4(2) . . ?
C18 C17 Si2 121.20(17) . . ?
C18 C17 C22 117.1(2) . . ?
C22 C17 Si2 121.58(18) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 C27 119.8(2) . . ?
C25 C26 H26 120.1 . . ?
C12 C13 H13 121.2 . . ?
C14 C13 C12 117.6(2) . . ?
C14 C13 H13 121.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C9 C8 C11 118.8(2) . . ?
C9 C8 C7 118.2(2) . . ?
C7 C8 C11 123.0(2) . . ?
C10 C5 Si1 123.44(18) . . ?
C6 C5 Si1 119.73(18) . . ?
C6 C5 C10 116.7(2) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.2(2) . . ?
C19 C18 H18 118.9 . . ?
N2 C16 H16 118.4 . . ?
N2 C16 C15 123.3(2) . . ?
C15 C16 H16 118.4 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.7(2) . . ?
C15 C14 H14 119.7 . . ?
C5 C10 H10 119.3 . . ?
C9 C10 C5 121.4(2) . . ?
C9 C10 H10 119.3 . . ?
C20 C19 H19 120.2 . . ?
C18 C19 C20 119.6(2) . . ?
C18 C19 H19 120.2 . . ?
C17 C22 H22 119.5 . . ?
C21 C22 C17 121.1(2) . . ?
C21 C22 H22 119.5 . . ?
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 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(2) . . ?
C10 C9 H9 119.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C16 C15 C14 117.7(2) . . ?
C16 C15 H15 121.2 . . ?
C14 C15 H15 121.2 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.5(2) . . ?
C22 C21 H21 119.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C8 C7 H7 119.9 . . ?
C6 C7 C8 120.2(2) . . ?
C6 C7 H7 119.9 . . ?
C5 C6 H6 118.7 . . ?
C7 C6 C5 122.5(2) . . ?
C7 C6 H6 118.7 . . ?
O4 C29 H29A 109.5 . . ?
O4 C29 H29B 109.5 . . ?
O4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
Cu2 O12 C36 O11 9.7(3) . . . . ?
Cu2 O12 C36 C37 -171.29(15) . . . . ?
Cu2 O8 C32 O7 5.5(3) . . . . ?
Cu2 O8 C32 C33 -173.11(16) . . . . ?
Cu2 O10 C34 O9 8.4(3) . . . . ?
Cu2 O10 C34 C35 -171.03(15) . . . . ?
Cu2 O6 C30 O5 0.5(3) . . . . ?
Cu2 O6 C30 C31 179.21(17) . . . . ?
Cu2 N4 C24 N3 1.4(3) . . . . ?
Cu2 N4 C24 C25 -177.67(16) . . . . ?
Cu2 N4 C28 C27 178.60(18) . . . . ?
Cu1 O11 C36 O12 1.5(3) . . . . ?
Cu1 O11 C36 C37 -177.53(15) . . . . ?
Cu1 O5 C30 O6 7.1(3) . . . . ?
Cu1 O5 C30 C31 -171.60(17) . . . . ?
Cu1 O9 C34 O10 4.0(3) . . . . ?
Cu1 O9 C34 C35 -176.59(15) . . . . ?
Cu1 O7 C32 O8 2.9(3) . . . . ?
Cu1 O7 C32 C33 -178.57(16) . . . . ?
Cu1 N2 C12 N1 17.0(3) . . . . ?
Cu1 N2 C12 C13 -162.62(18) . . . . ?
Cu1 N2 C16 C15 166.3(2) . . . . ?
Si1 C5 C10 C9 -173.8(2) . . . . ?
Si1 C5 C6 C7 175.0(3) . . . . ?
Si2 C17 C18 C19 174.70(19) . . . . ?
Si2 C17 C22 C21 -177.3(2) . . . . ?
O3 C23 C20 C19 -133.3(3) . . . . ?
O3 C23 C20 C21 44.3(4) . . . . ?
O1 Si1 C5 C10 -144.6(2) . . . . ?
O1 Si1 C5 C6 39.9(2) . . . . ?
O1 Si2 C17 C18 5.5(2) . . . . ?
O1 Si2 C17 C22 -178.1(2) . . . . ?
O2 C11 C8 C9 -22.6(4) . . . . ?
O2 C11 C8 C7 154.4(3) . . . . ?
N4 C24 C25 C26 0.2(3) . . . . ?
N3 C24 C25 C26 -178.8(2) . . . . ?
N3 C23 C20 C19 45.9(3) . . . . ?
N3 C23 C20 C21 -136.5(2) . . . . ?
N2 C12 C13 C14 -1.8(4) . . . . ?
N2 C16 C15 C14 -0.9(4) . . . . ?
N1 C12 C13 C14 178.6(2) . . . . ?
N1 C11 C8 C9 158.1(2) . . . . ?
N1 C11 C8 C7 -24.9(3) . . . . ?
C24 N4 C28 C27 1.5(3) . . . . ?
C24 N3 C23 O3 -0.3(4) . . . . ?
C24 N3 C23 C20 -179.4(2) . . . . ?
C24 C25 C26 C27 0.4(3) . . . . ?
C12 N2 C16 C15 -1.5(4) . . . . ?
C12 N1 C11 O2 -6.9(4) . . . . ?
C12 N1 C11 C8 172.3(2) . . . . ?
C12 C13 C14 C15 -0.8(4) . . . . ?
C23 N3 C24 N4 -179.5(2) . . . . ?
C23 N3 C24 C25 -0.5(4) . . . . ?
C23 C20 C19 C18 175.9(2) . . . . ?
C23 C20 C21 C22 -178.5(2) . . . . ?
C28 N4 C24 N3 177.96(19) . . . . ?
C28 N4 C24 C25 -1.1(3) . . . . ?
C28 C27 C26 C25 -0.1(4) . . . . ?
C11 N1 C12 N2 -174.9(2) . . . . ?
C11 N1 C12 C13 4.7(4) . . . . ?
C11 C8 C9 C10 177.1(2) . . . . ?
C11 C8 C7 C6 -176.0(3) . . . . ?
C17 Si2 O1 Si1 -143.4(2) . . . . ?
C17 C18 C19 C20 3.1(4) . . . . ?
C17 C22 C21 C20 2.1(4) . . . . ?
C26 C27 C28 N4 -0.9(4) . . . . ?
C13 C14 C15 C16 2.1(4) . . . . ?
C8 C7 C6 C5 -0.6(5) . . . . ?
C5 Si1 O1 Si2 88.8(2) . . . . ?
C5 C10 C9 C8 -1.4(4) . . . . ?
C18 C17 C22 C21 -0.8(4) . . . . ?
C16 N2 C12 N1 -177.4(2) . . . . ?
C16 N2 C12 C13 2.9(3) . . . . ?
C10 C5 C6 C7 -0.8(4) . . . . ?
C19 C20 C21 C22 -0.8(4) . . . . ?
C22 C17 C18 C19 -1.8(4) . . . . ?
C1 Si1 O1 Si2 -31.5(2) . . . . ?
C1 Si1 C5 C10 -23.8(2) . . . . ?
C1 Si1 C5 C6 160.8(2) . . . . ?
C9 C8 C7 C6 1.1(4) . . . . ?
C3 Si2 O1 Si1 96.9(2) . . . . ?
C3 Si2 C17 C18 123.1(2) . . . . ?
C3 Si2 C17 C22 -60.5(2) . . . . ?
C2 Si1 O1 Si2 -156.5(2) . . . . ?
C2 Si1 C5 C10 101.2(2) . . . . ?
C2 Si1 C5 C6 -74.2(2) . . . . ?
C21 C20 C19 C18 -1.7(4) . . . . ?
C4 Si2 O1 Si1 -26.2(2) . . . . ?
C4 Si2 C17 C18 -113.6(2) . . . . ?
C4 Si2 C17 C22 62.8(2) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C6 C5 C10 C9 1.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ve1792
_database_code_depnum_ccdc_archive 'CCDC 2181704'
loop_
_audit_author_name
_audit_author_address
'Alexander D. Volodin'
;Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-08-27 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_audit_creation_date             2022-06-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H30 N4 O3 Si2'
_chemical_formula_sum            'C28 H30 N4 O3 Si2'
_chemical_formula_weight         526.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

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

_cell_length_a                   12.2575(3)
_cell_length_b                   7.9709(2)
_cell_length_c                   28.4737(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.2670(10)
_cell_angle_gamma                90
_cell_volume                     2753.07(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9805
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.537
_cell_measurement_theta_min      2.655
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1488 before and 0.0745 after correction.
The Ratio of minimum to maximum transmission is 0.7764.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            64472
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.603
_diffrn_reflns_theta_min         2.052
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'APEX QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7212
_reflns_number_total             8455
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         8455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      1.089
_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)+(0.0629P)²+1.7353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1422
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), C9(H9), C6(H6), C7(H7), C10(H10), C18(H18), C21(H21),
 C19(H19), C22(H22), C16(H16), C28(H28), C25(H25), C13(H13), C27(H27), C26(H26),
  C15(H15), C14(H14)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
;
_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
Si1 Si 0.66009(4) 0.60402(5) 0.71248(2) 0.01940(10) Uani 1 1 d . . . . .
Si2 Si 0.64048(4) 0.44852(6) 0.61144(2) 0.02216(10) Uani 1 1 d . . . . .
O1 O 0.65509(10) 0.46861(14) 0.66923(4) 0.0227(2) Uani 1 1 d . . . . .
O2 O 0.93410(10) 1.34679(15) 0.70945(4) 0.0281(3) Uani 1 1 d . . . . .
O3 O 0.28486(11) -0.18658(18) 0.52334(5) 0.0357(3) Uani 1 1 d . . . . .
N1 N 1.03186(11) 1.20705(16) 0.65910(5) 0.0213(2) Uani 1 1 d . . . . .
H1 H 1.0378 1.1099 0.6450 0.026 Uiso 1 1 calc R U . . .
N3 N 0.17953(12) -0.03969(18) 0.56954(5) 0.0254(3) Uani 1 1 d . . . . .
H3 H 0.1841 0.0368 0.5920 0.031 Uiso 1 1 calc R U . . .
N2 N 1.16189(12) 1.29575(18) 0.61460(5) 0.0267(3) Uani 1 1 d . . . . .
N4 N -0.00120(13) -0.05359(19) 0.58121(5) 0.0281(3) Uani 1 1 d . . . . .
C5 C 0.74731(13) 0.78755(18) 0.70135(5) 0.0204(3) Uani 1 1 d . . . . .
C12 C 1.10506(13) 1.33375(19) 0.64983(5) 0.0217(3) Uani 1 1 d . . . . .
C8 C 0.88370(13) 1.06537(18) 0.69102(5) 0.0195(3) Uani 1 1 d . . . . .
C11 C 0.95184(13) 1.21977(19) 0.68795(5) 0.0204(3) Uani 1 1 d . . . . .
C17 C 0.53587(13) 0.2787(2) 0.59583(5) 0.0234(3) Uani 1 1 d . . . . .
C20 C 0.36711(13) 0.0428(2) 0.56859(6) 0.0243(3) Uani 1 1 d . . . . .
C9 C 0.77444(14) 1.08944(19) 0.69756(6) 0.0241(3) Uani 1 1 d . . . . .
H9 H 0.7460 1.1999 0.6989 0.029 Uiso 1 1 calc R U . . .
C6 C 0.85755(13) 0.76663(19) 0.69508(6) 0.0225(3) Uani 1 1 d . . . . .
H6 H 0.8870 0.6565 0.6947 0.027 Uiso 1 1 calc R U . . .
C7 C 0.92506(13) 0.90330(19) 0.68945(6) 0.0221(3) Uani 1 1 d . . . . .
H7 H 0.9993 0.8860 0.6845 0.027 Uiso 1 1 calc R U . . .
C24 C 0.07541(14) -0.1130(2) 0.55628(6) 0.0249(3) Uani 1 1 d . . . . .
C10 C 0.70703(14) 0.9523(2) 0.70217(6) 0.0247(3) Uani 1 1 d . . . . .
H10 H 0.6322 0.9703 0.7060 0.030 Uiso 1 1 calc R U . . .
C18 C 0.47938(14) 0.2024(2) 0.62919(5) 0.0267(3) Uani 1 1 d . . . . .
H18 H 0.4983 0.2304 0.6618 0.032 Uiso 1 1 calc R U . . .
C1 C 0.72423(14) 0.4987(2) 0.76747(5) 0.0254(3) Uani 1 1 d . . . . .
H1A H 0.6751 0.4102 0.7759 0.038 Uiso 1 1 calc R U . . .
H1B H 0.7369 0.5809 0.7933 0.038 Uiso 1 1 calc R U . . .
H1C H 0.7947 0.4492 0.7623 0.038 Uiso 1 1 calc R U . . .
C23 C 0.27451(14) -0.0740(2) 0.55138(6) 0.0256(3) Uani 1 1 d . . . . .
C21 C 0.42606(14) 0.1118(2) 0.53485(6) 0.0258(3) Uani 1 1 d . . . . .
H21 H 0.4093 0.0791 0.5025 0.031 Uiso 1 1 calc R U . . .
C19 C 0.39574(15) 0.0861(2) 0.61592(6) 0.0276(3) Uani 1 1 d . . . . .
H19 H 0.3583 0.0363 0.6394 0.033 Uiso 1 1 calc R U . . .
C22 C 0.50887(14) 0.2277(2) 0.54831(5) 0.0267(3) Uani 1 1 d . . . . .
H22 H 0.5482 0.2737 0.5249 0.032 Uiso 1 1 calc R U . . .
C4 C 0.77222(15) 0.3886(3) 0.59155(6) 0.0308(4) Uani 1 1 d . . . . .
H4A H 0.8286 0.4724 0.6025 0.046 Uiso 1 1 calc R U . . .
H4B H 0.7623 0.3829 0.5568 0.046 Uiso 1 1 calc R U . . .
H4C H 0.7956 0.2786 0.6048 0.046 Uiso 1 1 calc R U . . .
C16 C 1.23273(15) 1.4107(2) 0.60228(7) 0.0310(4) Uani 1 1 d . . . . .
H16 H 1.2730 1.3847 0.5771 0.037 Uiso 1 1 calc R U . . .
C2 C 0.51761(15) 0.6756(2) 0.71739(8) 0.0331(4) Uani 1 1 d . . . . .
H2A H 0.4881 0.7385 0.6888 0.050 Uiso 1 1 calc R U . . .
H2B H 0.5191 0.7479 0.7453 0.050 Uiso 1 1 calc R U . . .
H2C H 0.4707 0.5779 0.7206 0.050 Uiso 1 1 calc R U . . .
C28 C -0.10530(16) -0.1078(2) 0.56950(7) 0.0322(4) Uani 1 1 d . . . . .
H28 H -0.1603 -0.0644 0.5865 0.039 Uiso 1 1 calc R U . . .
C25 C 0.05243(16) -0.2314(2) 0.52045(6) 0.0321(4) Uani 1 1 d . . . . .
H25 H 0.1088 -0.2731 0.5039 0.039 Uiso 1 1 calc R U . . .
C13 C 1.11990(16) 1.4832(2) 0.67549(8) 0.0361(4) Uani 1 1 d . . . . .
H13 H 1.0809 1.5050 0.7014 0.043 Uiso 1 1 calc R U . . .
C27 C -0.13636(16) -0.2238(2) 0.53395(7) 0.0331(4) Uani 1 1 d . . . . .
H27 H -0.2108 -0.2593 0.5265 0.040 Uiso 1 1 calc R U . . .
C3 C 0.58751(17) 0.6476(3) 0.58279(7) 0.0362(4) Uani 1 1 d . . . . .
H3A H 0.5148 0.6725 0.5916 0.054 Uiso 1 1 calc R U . . .
H3B H 0.5812 0.6362 0.5482 0.054 Uiso 1 1 calc R U . . .
H3C H 0.6385 0.7392 0.5934 0.054 Uiso 1 1 calc R U . . .
C26 C -0.05515(17) -0.2865(3) 0.50960(7) 0.0349(4) Uani 1 1 d . . . . .
H26 H -0.0735 -0.3678 0.4853 0.042 Uiso 1 1 calc R U . . .
C15 C 1.25007(17) 1.5643(2) 0.62429(8) 0.0363(4) Uani 1 1 d . . . . .
H15 H 1.2992 1.6441 0.6140 0.044 Uiso 1 1 calc R U . . .
C14 C 1.19345(19) 1.5983(3) 0.66182(9) 0.0459(5) Uani 1 1 d . . . . .
H14 H 1.2052 1.7017 0.6783 0.055 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 O1 1.6321(12) . ?
Si1 C5 1.8657(16) . ?
Si1 C1 1.8495(17) . ?
Si1 C2 1.8614(18) . ?
Si2 O1 1.6374(11) . ?
Si2 C17 1.8732(17) . ?
Si2 C4 1.8492(19) . ?
Si2 C3 1.858(2) . ?
O2 C11 1.2189(19) . ?
O3 C23 1.220(2) . ?
N1 H1 0.8800 . ?
N1 C12 1.401(2) . ?
N1 C11 1.3706(19) . ?
N3 H3 0.8800 . ?
N3 C24 1.405(2) . ?
N3 C23 1.368(2) . ?
N2 C12 1.336(2) . ?
N2 C16 1.343(2) . ?
N4 C24 1.342(2) . ?
N4 C28 1.343(2) . ?
C5 C6 1.398(2) . ?
C5 C10 1.405(2) . ?
C12 C13 1.396(2) . ?
C8 C11 1.497(2) . ?
C8 C9 1.392(2) . ?
C8 C7 1.391(2) . ?
C17 C18 1.393(2) . ?
C17 C22 1.406(2) . ?
C20 C23 1.495(2) . ?
C20 C21 1.395(2) . ?
C20 C19 1.386(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(2) . ?
C7 H7 0.9500 . ?
C24 C25 1.388(2) . ?
C10 H10 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.394(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.385(2) . ?
C19 H19 0.9500 . ?
C22 H22 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C15 1.378(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C27 1.383(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.385(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C26 H26 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.382(3) . ?
C14 H14 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Si1 C5 110.52(6) . . ?
O1 Si1 C1 107.69(7) . . ?
O1 Si1 C2 108.99(8) . . ?
C1 Si1 C5 108.40(7) . . ?
C1 Si1 C2 111.39(9) . . ?
C2 Si1 C5 109.83(8) . . ?
O1 Si2 C17 106.34(6) . . ?
O1 Si2 C4 111.03(7) . . ?
O1 Si2 C3 109.79(8) . . ?
C4 Si2 C17 109.80(8) . . ?
C4 Si2 C3 110.59(9) . . ?
C3 Si2 C17 109.20(9) . . ?
Si1 O1 Si2 144.08(8) . . ?
C12 N1 H1 116.8 . . ?
C11 N1 H1 116.8 . . ?
C11 N1 C12 126.34(13) . . ?
C24 N3 H3 116.4 . . ?
C23 N3 H3 116.4 . . ?
C23 N3 C24 127.20(14) . . ?
C12 N2 C16 117.91(15) . . ?
C24 N4 C28 117.84(15) . . ?
C6 C5 Si1 121.07(11) . . ?
C6 C5 C10 117.52(14) . . ?
C10 C5 Si1 121.27(12) . . ?
N2 C12 N1 113.29(14) . . ?
N2 C12 C13 122.94(15) . . ?
C13 C12 N1 123.75(15) . . ?
C9 C8 C11 116.76(13) . . ?
C7 C8 C11 123.55(14) . . ?
C7 C8 C9 119.64(14) . . ?
O2 C11 N1 123.86(14) . . ?
O2 C11 C8 120.81(14) . . ?
N1 C11 C8 115.32(13) . . ?
C18 C17 Si2 122.97(12) . . ?
C18 C17 C22 117.28(15) . . ?
C22 C17 Si2 119.71(12) . . ?
C21 C20 C23 117.60(14) . . ?
C19 C20 C23 123.21(14) . . ?
C19 C20 C21 119.18(15) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.11(14) . . ?
C10 C9 H9 119.9 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.54(14) . . ?
C7 C6 H6 119.2 . . ?
C8 C7 C6 119.87(14) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
N4 C24 N3 112.86(14) . . ?
N4 C24 C25 123.02(16) . . ?
C25 C24 N3 124.10(15) . . ?
C5 C10 H10 119.4 . . ?
C9 C10 C5 121.29(15) . . ?
C9 C10 H10 119.4 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.61(14) . . ?
C19 C18 H18 119.2 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C23 N3 124.68(16) . . ?
O3 C23 C20 121.82(15) . . ?
N3 C23 C20 113.49(14) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.23(14) . . ?
C22 C21 H21 119.9 . . ?
C20 C19 C18 120.16(15) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C17 C22 H22 119.3 . . ?
C21 C22 C17 121.40(15) . . ?
C21 C22 H22 119.3 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C16 H16 118.3 . . ?
N2 C16 C15 123.41(18) . . ?
C15 C16 H16 118.3 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N4 C28 H28 118.4 . . ?
N4 C28 C27 123.26(17) . . ?
C27 C28 H28 118.4 . . ?
C24 C25 H25 121.1 . . ?
C26 C25 C24 117.82(17) . . ?
C26 C25 H25 121.1 . . ?
C12 C13 H13 121.3 . . ?
C14 C13 C12 117.43(18) . . ?
C14 C13 H13 121.3 . . ?
C28 C27 H27 121.1 . . ?
C28 C27 C26 117.73(17) . . ?
C26 C27 H27 121.1 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C25 C26 C27 120.29(17) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C16 C15 H15 121.2 . . ?
C16 C15 C14 117.64(17) . . ?
C14 C15 H15 121.2 . . ?
C13 C14 C15 120.58(18) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?

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
Si1 C5 C6 C7 -176.29(12) . . . . ?
Si1 C5 C10 C9 174.94(13) . . . . ?
Si2 C17 C18 C19 174.77(14) . . . . ?
Si2 C17 C22 C21 -175.04(14) . . . . ?
O1 Si1 C5 C6 -58.09(14) . . . . ?
O1 Si1 C5 C10 126.30(13) . . . . ?
O1 Si2 C17 C18 4.84(17) . . . . ?
O1 Si2 C17 C22 -177.43(13) . . . . ?
N1 C12 C13 C14 -178.8(2) . . . . ?
N3 C24 C25 C26 -176.78(17) . . . . ?
N2 C12 C13 C14 3.0(3) . . . . ?
N2 C16 C15 C14 1.9(3) . . . . ?
N4 C24 C25 C26 1.5(3) . . . . ?
N4 C28 C27 C26 0.2(3) . . . . ?
C5 Si1 O1 Si2 -43.96(15) . . . . ?
C5 C6 C7 C8 1.4(2) . . . . ?
C12 N1 C11 O2 0.3(3) . . . . ?
C12 N1 C11 C8 179.12(14) . . . . ?
C12 N2 C16 C15 0.5(3) . . . . ?
C12 C13 C14 C15 -0.4(4) . . . . ?
C8 C9 C10 C5 1.3(3) . . . . ?
C11 N1 C12 N2 -169.67(15) . . . . ?
C11 N1 C12 C13 12.0(3) . . . . ?
C11 C8 C9 C10 -178.06(15) . . . . ?
C11 C8 C7 C6 176.57(15) . . . . ?
C17 Si2 O1 Si1 -132.34(13) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C20 C21 C22 C17 0.1(3) . . . . ?
C9 C8 C11 O2 31.1(2) . . . . ?
C9 C8 C11 N1 -147.83(15) . . . . ?
C9 C8 C7 C6 -0.9(2) . . . . ?
C6 C5 C10 C9 -0.8(2) . . . . ?
C7 C8 C11 O2 -146.49(16) . . . . ?
C7 C8 C11 N1 34.6(2) . . . . ?
C7 C8 C9 C10 -0.4(2) . . . . ?
C24 N3 C23 O3 -7.0(3) . . . . ?
C24 N3 C23 C20 172.05(16) . . . . ?
C24 N4 C28 C27 1.4(3) . . . . ?
C24 C25 C26 C27 0.3(3) . . . . ?
C10 C5 C6 C7 -0.5(2) . . . . ?
C18 C17 C22 C21 2.8(3) . . . . ?
C1 Si1 O1 Si2 -162.19(13) . . . . ?
C1 Si1 C5 C6 59.71(15) . . . . ?
C1 Si1 C5 C10 -115.90(14) . . . . ?
C23 N3 C24 N4 179.31(16) . . . . ?
C23 N3 C24 C25 -2.2(3) . . . . ?
C23 C20 C21 C22 176.56(16) . . . . ?
C23 C20 C19 C18 -176.71(17) . . . . ?
C21 C20 C23 O3 46.5(3) . . . . ?
C21 C20 C23 N3 -132.59(17) . . . . ?
C21 C20 C19 C18 2.7(3) . . . . ?
C19 C20 C23 O3 -134.11(19) . . . . ?
C19 C20 C23 N3 46.8(2) . . . . ?
C19 C20 C21 C22 -2.9(3) . . . . ?
C22 C17 C18 C19 -3.0(3) . . . . ?
C4 Si2 O1 Si1 108.27(14) . . . . ?
C4 Si2 C17 C18 125.03(15) . . . . ?
C4 Si2 C17 C22 -57.24(16) . . . . ?
C16 N2 C12 N1 178.65(15) . . . . ?
C16 N2 C12 C13 -3.0(3) . . . . ?
C16 C15 C14 C13 -1.9(4) . . . . ?
C2 Si1 O1 Si2 76.83(15) . . . . ?
C2 Si1 C5 C6 -178.38(13) . . . . ?
C2 Si1 C5 C10 6.01(16) . . . . ?
C28 N4 C24 N3 176.13(16) . . . . ?
C28 N4 C24 C25 -2.3(3) . . . . ?
C28 C27 C26 C25 -1.1(3) . . . . ?
C3 Si2 O1 Si1 -14.32(16) . . . . ?
C3 Si2 C17 C18 -113.56(16) . . . . ?
C3 Si2 C17 C22 64.17(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_xr17
_database_code_depnum_ccdc_archive 'CCDC 2181706'
loop_
_audit_author_name
_audit_author_address
'Alexander D. Volodin'
;Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-08-27 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_audit_creation_date             2022-06-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H21 N O2 Si2'
_chemical_formula_sum            'C12 H21 N O2 Si2'
_chemical_formula_weight         267.48
_chemical_absolute_configuration ad
_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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   12.8516(8)
_cell_length_b                   12.8118(7)
_cell_length_c                   36.527(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.064(3)
_cell_angle_gamma                90
_cell_volume                     6014.2(6)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    120
_cell_measurement_theta_max      72.164
_cell_measurement_theta_min      5.03
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.468
_exptl_absorpt_coefficient_mu    2.079
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.5960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1352 before and 0.0578 after correction. The Ratio of minimum to maximum transmission is 0.7331. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            44045
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.092
_diffrn_reflns_theta_min         2.419
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_source_current           0.64
_diffrn_source_power             0.0285568
_diffrn_source_voltage           44.62
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                9636
_reflns_number_total             9908
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX3 v2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.346
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.10(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         9908
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.1072
_refine_ls_restrained_S_all      1.013
_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)+(0.2000P)²+66.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2802
_refine_ls_wR_factor_ref         0.2825
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.90(6)
 0.10(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C7C(H7C), C10A(H10A), C11A(H11A), C10B(H10B), C8(H8), C11C(H11C), C7A(H7A),
 C7(H7), C7B(H7B), C8C(H8C), C10C(H10C), C8B(H8B), C8A(H8A), C11(H11), C10(H10),
  C11B(H11B)
3.b X=CH2 refined with riding coordinates:
 N1C(H1CA,H1CB), N1B(H1BA,H1BB), N1(H1A,H1B), N1A(H1AA,H1AB)
3.c Idealised Me refined as rotating group:
 C2B(H2BA,H2BB,H2BC), C1(H1C,H1D,H1E), C1C(H1CC,H1CD,H1CE), C2(H2A,H2B,H2C),
 C4C(H4CA,H4CB,H4CC), C1B(H1BC,H1BD,H1BE), C4B(H4BA,H4BB,H4BC), C3(H3A,H3B,H3C),
  C2A(H2AA,H2AB,H2AC), C5A(H5AA,H5AB,H5AC), C5C(H5CA,H5CB,H5CC), C3A(H3AA,H3AB,
 H3AC), C2C(H2CA,H2CB,H2CC), C5B(H5BA,H5BB,H5BC), C1A(H1AC,H1AD,H1AE), C3B(H3BA,
 H3BB,H3BC), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C4A(H4AA,H4AB,H4AC), C3C(H3CA,
 H3CB,H3CC)
;
_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
Si1 Si 0.8382(2) 0.1277(2) 0.61955(7) 0.0207(6) Uani 1 1 d . . . . .
Si1A Si 0.8318(2) -0.3273(2) 0.62637(7) 0.0223(6) Uani 1 1 d . . . . .
Si1C Si 0.0946(2) 0.9094(2) 0.37600(7) 0.0229(6) Uani 1 1 d . . . . .
Si1B Si 0.0476(2) 0.4194(2) 0.38439(7) 0.0213(6) Uani 1 1 d . . . . .
Si2 Si 0.9259(2) 0.2522(2) 0.68832(8) 0.0242(6) Uani 1 1 d . . . . .
Si2C Si 0.2125(2) 1.0155(2) 0.31029(8) 0.0252(6) Uani 1 1 d . . . . .
Si2A Si 0.9412(2) -0.2058(2) 0.69076(8) 0.0245(6) Uani 1 1 d . . . . .
Si2B Si 0.1760(2) 0.5081(2) 0.31695(8) 0.0253(6) Uani 1 1 d . . . . .
O2B O 0.4479(6) 0.1822(5) 0.48012(19) 0.0227(14) Uani 1 1 d . . . . .
O2A O 0.4676(6) -0.0787(5) 0.5197(2) 0.0271(16) Uani 1 1 d . . . . .
O2 O 0.6015(6) 0.5297(5) 0.5241(2) 0.0242(15) Uani 1 1 d . . . . .
O2C O 0.3404(6) 0.5481(6) 0.4848(2) 0.0287(16) Uani 1 1 d . . . . .
O1 O 0.9088(6) 0.1901(6) 0.6495(2) 0.0294(17) Uani 1 1 d . . . . .
O1B O 0.1115(6) 0.4910(6) 0.3548(2) 0.0288(16) Uani 1 1 d . . . . .
N1C N 0.4267(7) 0.6898(7) 0.5056(2) 0.0236(18) Uani 1 1 d . . . . .
H1CA H 0.4669 0.6517 0.5198 0.028 Uiso 1 1 calc R U . . .
H1CB H 0.4344 0.7580 0.5050 0.028 Uiso 1 1 calc R U . . .
N1B N 0.3155(7) 0.0855(6) 0.5016(2) 0.0238(18) Uani 1 1 d . . . . .
H1BA H 0.3581 0.0459 0.5144 0.029 Uiso 1 1 calc R U . . .
H1BB H 0.2481 0.0736 0.5022 0.029 Uiso 1 1 calc R U . . .
N1 N 0.5047(7) 0.3967(6) 0.5022(2) 0.0225(17) Uani 1 1 d . . . . .
H1A H 0.4656 0.4392 0.4892 0.027 Uiso 1 1 calc R U . . .
H1B H 0.4928 0.3291 0.5018 0.027 Uiso 1 1 calc R U . . .
O1A O 0.8847(8) -0.2399(6) 0.6525(2) 0.041(2) Uani 1 1 d . . . . .
O1C O 0.1829(7) 0.9550(7) 0.3487(2) 0.041(2) Uani 1 1 d . . . . .
N1A N 0.6075(7) 0.0073(6) 0.4987(2) 0.0240(18) Uani 1 1 d . . . . .
H1AA H 0.5684 0.0478 0.4849 0.029 Uiso 1 1 calc R U . . .
H1AB H 0.6755 0.0152 0.4988 0.029 Uiso 1 1 calc R U . . .
C12B C 0.3527(8) 0.1627(7) 0.4816(2) 0.0179(18) Uani 1 1 d . . . . .
C6A C 0.7502(8) -0.2545(7) 0.5925(3) 0.022(2) Uani 1 1 d . . . . .
C9C C 0.2881(8) 0.7116(7) 0.4605(3) 0.0201(19) Uani 1 1 d . . . . .
C7C C 0.1715(9) 0.7213(8) 0.4085(3) 0.026(2) Uani 1 1 d . . . . .
H7C H 0.1332 0.6868 0.3898 0.031 Uiso 1 1 calc R U . . .
C12A C 0.5638(8) -0.0659(7) 0.5193(3) 0.020(2) Uani 1 1 d . . . . .
C6B C 0.1435(9) 0.3460(8) 0.4140(3) 0.023(2) Uani 1 1 d . . . . .
C6 C 0.7652(8) 0.2235(8) 0.5906(3) 0.023(2) Uani 1 1 d . . . . .
C9 C 0.6459(8) 0.3586(8) 0.5449(2) 0.0189(19) Uani 1 1 d . . . . .
C10A C 0.7391(8) -0.1361(7) 0.5404(3) 0.0199(19) Uani 1 1 d . . . . .
H10A H 0.7731 -0.0975 0.5217 0.024 Uiso 1 1 calc R U . . .
C11A C 0.7970(8) -0.1973(7) 0.5643(3) 0.023(2) Uani 1 1 d . . . . .
H11A H 0.8704 -0.2005 0.5614 0.027 Uiso 1 1 calc R U . . .
C10B C 0.3181(9) 0.2978(8) 0.4340(3) 0.026(2) Uani 1 1 d . . . . .
H10B H 0.3913 0.3068 0.4319 0.031 Uiso 1 1 calc R U . . .
C9B C 0.2777(8) 0.2272(7) 0.4591(3) 0.0189(19) Uani 1 1 d . . . . .
C00X C 0.5824(8) 0.4349(7) 0.5227(3) 0.0191(19) Uani 1 1 d . . . . .
C8 C 0.6358(8) 0.2504(8) 0.5418(3) 0.023(2) Uani 1 1 d . . . . .
H8 H 0.5889 0.2216 0.5244 0.027 Uiso 1 1 calc R U . . .
C11C C 0.2230(8) 0.8790(7) 0.4390(3) 0.022(2) Uani 1 1 d . . . . .
H11C H 0.2198 0.9528 0.4415 0.026 Uiso 1 1 calc R U . . .
C7A C 0.6428(8) -0.2490(8) 0.5950(3) 0.025(2) Uani 1 1 d . . . . .
H7A H 0.6087 -0.2873 0.6138 0.030 Uiso 1 1 calc R U . . .
C7 C 0.6943(8) 0.1847(8) 0.5642(3) 0.023(2) Uani 1 1 d . . . . .
H7 H 0.6863 0.1113 0.5617 0.028 Uiso 1 1 calc R U . . .
C6C C 0.1672(8) 0.8298(8) 0.4108(3) 0.024(2) Uani 1 1 d . . . . .
C7B C 0.1039(8) 0.2756(8) 0.4396(3) 0.023(2) Uani 1 1 d . . . . .
H7B H 0.0307 0.2681 0.4420 0.028 Uiso 1 1 calc R U . . .
C9A C 0.6316(8) -0.1311(7) 0.5437(3) 0.0184(18) Uani 1 1 d . . . . .
C8C C 0.2304(9) 0.6617(7) 0.4330(3) 0.025(2) Uani 1 1 d . . . . .
H8C H 0.2313 0.5877 0.4310 0.030 Uiso 1 1 calc R U . . .
C10C C 0.2833(8) 0.8204(8) 0.4633(3) 0.022(2) Uani 1 1 d . . . . .
H10C H 0.3215 0.8549 0.4820 0.026 Uiso 1 1 calc R U . . .
C8B C 0.1698(8) 0.2158(7) 0.4620(3) 0.022(2) Uani 1 1 d . . . . .
H8B H 0.1412 0.1677 0.4791 0.027 Uiso 1 1 calc R U . . .
C8A C 0.5829(8) -0.1891(8) 0.5710(3) 0.025(2) Uani 1 1 d . . . . .
H8A H 0.5093 -0.1879 0.5733 0.030 Uiso 1 1 calc R U . . .
C11 C 0.7748(9) 0.3323(8) 0.5930(3) 0.025(2) Uani 1 1 d . . . . .
H11 H 0.8225 0.3613 0.6101 0.030 Uiso 1 1 calc R U . . .
C10 C 0.7160(9) 0.4000(8) 0.5708(3) 0.026(2) Uani 1 1 d . . . . .
H10 H 0.7235 0.4734 0.5732 0.031 Uiso 1 1 calc R U . . .
C12C C 0.3538(8) 0.6438(8) 0.4848(3) 0.0204(19) Uani 1 1 d . . . . .
C2B C -0.0335(9) 0.5074(8) 0.4131(3) 0.028(2) Uani 1 1 d . . . . .
H2BA H 0.0082 0.5676 0.4208 0.042 Uiso 1 1 calc R U . . .
H2BB H -0.0578 0.4695 0.4347 0.042 Uiso 1 1 calc R U . . .
H2BC H -0.0935 0.5316 0.3988 0.042 Uiso 1 1 calc R U . . .
C1 C 0.7412(10) 0.0399(10) 0.6423(3) 0.038(3) Uani 1 1 d . . . . .
H1C H 0.7780 -0.0149 0.6558 0.057 Uiso 1 1 calc R U . . .
H1D H 0.6965 0.0080 0.6237 0.057 Uiso 1 1 calc R U . . .
H1E H 0.6985 0.0808 0.6593 0.057 Uiso 1 1 calc R U . . .
C1C C 0.0033(10) 0.8263(9) 0.3499(3) 0.036(3) Uani 1 1 d . . . . .
H1CC H -0.0369 0.8698 0.3330 0.053 Uiso 1 1 calc R U . . .
H1CD H -0.0441 0.7912 0.3669 0.053 Uiso 1 1 calc R U . . .
H1CE H 0.0425 0.7740 0.3361 0.053 Uiso 1 1 calc R U . . .
C2 C 0.9256(9) 0.0478(8) 0.5906(3) 0.027(2) Uani 1 1 d . . . . .
H2A H 0.9847 0.0904 0.5826 0.040 Uiso 1 1 calc R U . . .
H2B H 0.8872 0.0228 0.5691 0.040 Uiso 1 1 calc R U . . .
H2C H 0.9511 -0.0120 0.6047 0.040 Uiso 1 1 calc R U . . .
C4C C 0.0959(10) 1.0814(10) 0.2912(3) 0.038(3) Uani 1 1 d . . . . .
H4CA H 0.0423 1.0292 0.2857 0.057 Uiso 1 1 calc R U . . .
H4CB H 0.1149 1.1182 0.2686 0.057 Uiso 1 1 calc R U . . .
H4CC H 0.0689 1.1315 0.3091 0.057 Uiso 1 1 calc R U . . .
C11B C 0.2510(8) 0.3555(8) 0.4117(3) 0.025(2) Uani 1 1 d . . . . .
H11B H 0.2797 0.4028 0.3944 0.030 Uiso 1 1 calc R U . . .
C1B C -0.0381(10) 0.3227(9) 0.3610(3) 0.035(3) Uani 1 1 d . . . . .
H1BC H -0.0908 0.3597 0.3466 0.053 Uiso 1 1 calc R U . . .
H1BD H -0.0724 0.2789 0.3794 0.053 Uiso 1 1 calc R U . . .
H1BE H 0.0039 0.2788 0.3448 0.053 Uiso 1 1 calc R U . . .
C4B C 0.0893(11) 0.5669(11) 0.2819(3) 0.040(3) Uani 1 1 d . . . . .
H4BA H 0.0312 0.5194 0.2769 0.060 Uiso 1 1 calc R U . . .
H4BB H 0.1287 0.5787 0.2593 0.060 Uiso 1 1 calc R U . . .
H4BC H 0.0623 0.6336 0.2910 0.060 Uiso 1 1 calc R U . . .
C3 C 0.9841(12) 0.1623(10) 0.7228(3) 0.042(3) Uani 1 1 d . . . . .
H3A H 0.9367 0.1037 0.7271 0.062 Uiso 1 1 calc R U . . .
H3B H 0.9955 0.2001 0.7458 0.062 Uiso 1 1 calc R U . . .
H3C H 1.0507 0.1359 0.7136 0.062 Uiso 1 1 calc R U . . .
C2A C 0.9355(10) -0.4014(9) 0.6029(3) 0.033(3) Uani 1 1 d . . . . .
H2AA H 0.9748 -0.3543 0.5868 0.050 Uiso 1 1 calc R U . . .
H2AB H 0.9043 -0.4572 0.5882 0.050 Uiso 1 1 calc R U . . .
H2AC H 0.9826 -0.4318 0.6211 0.050 Uiso 1 1 calc R U . . .
C5A C 1.0370(10) -0.1024(9) 0.6786(3) 0.035(3) Uani 1 1 d . . . . .
H5AA H 1.0844 -0.1288 0.6597 0.052 Uiso 1 1 calc R U . . .
H5AB H 1.0771 -0.0830 0.7004 0.052 Uiso 1 1 calc R U . . .
H5AC H 1.0001 -0.0410 0.6693 0.052 Uiso 1 1 calc R U . . .
C5C C 0.3162(11) 1.1102(10) 0.3216(4) 0.039(3) Uani 1 1 d . . . . .
H5CA H 0.2924 1.1562 0.3413 0.058 Uiso 1 1 calc R U . . .
H5CB H 0.3326 1.1520 0.2999 0.058 Uiso 1 1 calc R U . . .
H5CC H 0.3786 1.0725 0.3296 0.058 Uiso 1 1 calc R U . . .
C3A C 1.0050(11) -0.3208(10) 0.7115(4) 0.040(3) Uani 1 1 d . . . . .
H3AA H 0.9521 -0.3725 0.7182 0.060 Uiso 1 1 calc R U . . .
H3AB H 1.0431 -0.2993 0.7336 0.060 Uiso 1 1 calc R U . . .
H3AC H 1.0536 -0.3515 0.6939 0.060 Uiso 1 1 calc R U . . .
C2C C 0.0256(10) 1.0189(9) 0.3989(4) 0.035(3) Uani 1 1 d . . . . .
H2CA H 0.0754 1.0598 0.4133 0.053 Uiso 1 1 calc R U . . .
H2CB H -0.0283 0.9909 0.4151 0.053 Uiso 1 1 calc R U . . .
H2CC H -0.0066 1.0638 0.3803 0.053 Uiso 1 1 calc R U . . .
C5B C 0.2857(11) 0.5975(12) 0.3271(4) 0.045(3) Uani 1 1 d . . . . .
H5BA H 0.2587 0.6676 0.3321 0.068 Uiso 1 1 calc R U . . .
H5BB H 0.3328 0.6002 0.3061 0.068 Uiso 1 1 calc R U . . .
H5BC H 0.3237 0.5720 0.3486 0.068 Uiso 1 1 calc R U . . .
C1A C 0.7492(9) -0.4155(9) 0.6546(3) 0.031(2) Uani 1 1 d . . . . .
H1AC H 0.7926 -0.4507 0.6729 0.047 Uiso 1 1 calc R U . . .
H1AD H 0.7164 -0.4678 0.6387 0.047 Uiso 1 1 calc R U . . .
H1AE H 0.6953 -0.3746 0.6669 0.047 Uiso 1 1 calc R U . . .
C3B C 0.2242(13) 0.3796(11) 0.2992(4) 0.052(4) Uani 1 1 d . . . . .
H3BA H 0.2640 0.3440 0.3184 0.079 Uiso 1 1 calc R U . . .
H3BB H 0.2690 0.3914 0.2779 0.079 Uiso 1 1 calc R U . . .
H3BC H 0.1648 0.3362 0.2920 0.079 Uiso 1 1 calc R U . . .
C4 C 0.7996(11) 0.3007(12) 0.7058(4) 0.046(3) Uani 1 1 d . . . . .
H4A H 0.7667 0.3450 0.6872 0.070 Uiso 1 1 calc R U . . .
H4B H 0.8112 0.3415 0.7281 0.070 Uiso 1 1 calc R U . . .
H4C H 0.7541 0.2414 0.7113 0.070 Uiso 1 1 calc R U . . .
C5 C 1.0151(12) 0.3634(10) 0.6794(4) 0.046(3) Uani 1 1 d . . . . .
H5A H 1.0838 0.3366 0.6725 0.068 Uiso 1 1 calc R U . . .
H5B H 1.0214 0.4061 0.7016 0.068 Uiso 1 1 calc R U . . .
H5C H 0.9872 0.4061 0.6594 0.068 Uiso 1 1 calc R U . . .
C4A C 0.8440(12) -0.1542(12) 0.7232(4) 0.049(3) Uani 1 1 d . . . . .
H4AA H 0.8123 -0.0910 0.7130 0.074 Uiso 1 1 calc R U . . .
H4AB H 0.8780 -0.1375 0.7465 0.074 Uiso 1 1 calc R U . . .
H4AC H 0.7899 -0.2069 0.7273 0.074 Uiso 1 1 calc R U . . .
C3C C 0.2600(12) 0.9178(12) 0.2762(4) 0.049(4) Uani 1 1 d . . . . .
H3CA H 0.3232 0.8842 0.2856 0.074 Uiso 1 1 calc R U . . .
H3CB H 0.2757 0.9530 0.2530 0.074 Uiso 1 1 calc R U . . .
H3CC H 0.2062 0.8648 0.2721 0.074 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O1 1.630(8) . ?
Si1 C6 1.872(11) . ?
Si1 C1 1.873(12) . ?
Si1 C2 1.852(10) . ?
Si1A O1A 1.619(8) . ?
Si1A C6A 1.871(11) . ?
Si1A C2A 1.849(12) . ?
Si1A C1A 1.862(10) . ?
Si1C O1C 1.620(8) . ?
Si1C C6C 1.877(11) . ?
Si1C C1C 1.848(12) . ?
Si1C C2C 1.859(12) . ?
Si1B O1B 1.639(8) . ?
Si1B C6B 1.889(11) . ?
Si1B C2B 1.860(11) . ?
Si1B C1B 1.863(12) . ?
Si2 O1 1.640(8) . ?
Si2 C3 1.862(13) . ?
Si2 C4 1.852(14) . ?
Si2 C5 1.857(13) . ?
Si2C O1C 1.648(8) . ?
Si2C C4C 1.855(13) . ?
Si2C C5C 1.849(13) . ?
Si2C C3C 1.869(13) . ?
Si2A O1A 1.636(8) . ?
Si2A C5A 1.863(12) . ?
Si2A C3A 1.849(13) . ?
Si2A C4A 1.845(14) . ?
Si2B O1B 1.628(8) . ?
Si2B C4B 1.855(13) . ?
Si2B C5B 1.854(14) . ?
Si2B C3B 1.875(12) . ?
O2B C12B 1.251(13) . ?
O2A C12A 1.247(13) . ?
O2 C00X 1.239(12) . ?
O2C C12C 1.238(13) . ?
N1C H1CA 0.8800 . ?
N1C H1CB 0.8800 . ?
N1C C12C 1.342(13) . ?
N1B H1BA 0.8800 . ?
N1B H1BB 0.8800 . ?
N1B C12B 1.319(13) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N1 C00X 1.341(13) . ?
N1A H1AA 0.8800 . ?
N1A H1AB 0.8800 . ?
N1A C12A 1.329(14) . ?
C12B C9B 1.513(13) . ?
C6A C11A 1.400(14) . ?
C6A C7A 1.386(16) . ?
C9C C8C 1.402(14) . ?
C9C C10C 1.400(13) . ?
C9C C12C 1.501(13) . ?
C7C H7C 0.9500 . ?
C7C C6C 1.394(14) . ?
C7C C8C 1.397(15) . ?
C12A C9A 1.499(13) . ?
C6B C7B 1.397(15) . ?
C6B C11B 1.389(16) . ?
C6 C7 1.416(14) . ?
C6 C11 1.402(14) . ?
C9 C00X 1.507(13) . ?
C9 C8 1.396(14) . ?
C9 C10 1.409(14) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.389(13) . ?
C10A C9A 1.389(15) . ?
C11A H11A 0.9500 . ?
C10B H10B 0.9500 . ?
C10B C9B 1.390(14) . ?
C10B C11B 1.398(14) . ?
C9B C8B 1.398(15) . ?
C8 H8 0.9500 . ?
C8 C7 1.394(14) . ?
C11C H11C 0.9500 . ?
C11C C6C 1.403(14) . ?
C11C C10C 1.396(13) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.396(14) . ?
C7 H7 0.9500 . ?
C7B H7B 0.9500 . ?
C7B C8B 1.404(14) . ?
C9A C8A 1.392(15) . ?
C8C H8C 0.9500 . ?
C10C H10C 0.9500 . ?
C8B H8B 0.9500 . ?
C8A H8A 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.407(14) . ?
C10 H10 0.9500 . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C1C H1CC 0.9800 . ?
C1C H1CD 0.9800 . ?
C1C H1CE 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4C H4CA 0.9800 . ?
C4C H4CB 0.9800 . ?
C4C H4CC 0.9800 . ?
C11B H11B 0.9500 . ?
C1B H1BC 0.9800 . ?
C1B H1BD 0.9800 . ?
C1B H1BE 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C5C H5CA 0.9800 . ?
C5C H5CB 0.9800 . ?
C5C H5CC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C2C H2CA 0.9800 . ?
C2C H2CB 0.9800 . ?
C2C H2CC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A H1AD 0.9800 . ?
C1A H1AE 0.9800 . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C3C H3CA 0.9800 . ?
C3C H3CB 0.9800 . ?
C3C H3CC 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
O1 Si1 C6 109.6(4) . . ?
O1 Si1 C1 111.5(5) . . ?
O1 Si1 C2 108.5(5) . . ?
C6 Si1 C1 108.1(5) . . ?
C2 Si1 C6 110.1(5) . . ?
C2 Si1 C1 109.0(6) . . ?
O1A Si1A C6A 106.2(4) . . ?
O1A Si1A C2A 109.0(6) . . ?
O1A Si1A C1A 109.5(5) . . ?
C2A Si1A C6A 110.6(5) . . ?
C2A Si1A C1A 110.9(5) . . ?
C1A Si1A C6A 110.5(5) . . ?
O1C Si1C C6C 105.4(4) . . ?
O1C Si1C C1C 109.6(5) . . ?
O1C Si1C C2C 109.8(6) . . ?
C1C Si1C C6C 110.5(5) . . ?
C1C Si1C C2C 111.3(6) . . ?
C2C Si1C C6C 110.0(5) . . ?
O1B Si1B C6B 109.2(5) . . ?
O1B Si1B C2B 108.3(4) . . ?
O1B Si1B C1B 111.5(5) . . ?
C2B Si1B C6B 110.2(5) . . ?
C2B Si1B C1B 109.3(6) . . ?
C1B Si1B C6B 108.4(5) . . ?
O1 Si2 C3 109.7(5) . . ?
O1 Si2 C4 110.1(6) . . ?
O1 Si2 C5 107.6(5) . . ?
C4 Si2 C3 109.0(6) . . ?
C4 Si2 C5 110.2(7) . . ?
C5 Si2 C3 110.2(7) . . ?
O1C Si2C C4C 110.3(5) . . ?
O1C Si2C C5C 106.6(5) . . ?
O1C Si2C C3C 109.1(6) . . ?
C4C Si2C C3C 108.6(6) . . ?
C5C Si2C C4C 111.6(6) . . ?
C5C Si2C C3C 110.6(7) . . ?
O1A Si2A C5A 106.2(5) . . ?
O1A Si2A C3A 109.5(5) . . ?
O1A Si2A C4A 110.1(7) . . ?
C3A Si2A C5A 111.8(6) . . ?
C4A Si2A C5A 110.3(7) . . ?
C4A Si2A C3A 108.8(6) . . ?
O1B Si2B C4B 109.6(5) . . ?
O1B Si2B C5B 107.5(5) . . ?
O1B Si2B C3B 110.1(6) . . ?
C4B Si2B C3B 108.5(7) . . ?
C5B Si2B C4B 110.1(6) . . ?
C5B Si2B C3B 111.1(7) . . ?
Si1 O1 Si2 153.2(6) . . ?
Si2B O1B Si1B 153.1(5) . . ?
H1CA N1C H1CB 120.0 . . ?
C12C N1C H1CA 120.0 . . ?
C12C N1C H1CB 120.0 . . ?
H1BA N1B H1BB 120.0 . . ?
C12B N1B H1BA 120.0 . . ?
C12B N1B H1BB 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C00X N1 H1A 120.0 . . ?
C00X N1 H1B 120.0 . . ?
Si1A O1A Si2A 151.0(6) . . ?
Si1C O1C Si2C 148.9(6) . . ?
H1AA N1A H1AB 120.0 . . ?
C12A N1A H1AA 120.0 . . ?
C12A N1A H1AB 120.0 . . ?
O2B C12B N1B 121.9(9) . . ?
O2B C12B C9B 119.4(9) . . ?
N1B C12B C9B 118.7(9) . . ?
C11A C6A Si1A 120.4(8) . . ?
C7A C6A Si1A 122.5(7) . . ?
C7A C6A C11A 116.9(9) . . ?
C8C C9C C12C 117.2(9) . . ?
C10C C9C C8C 118.9(9) . . ?
C10C C9C C12C 123.9(9) . . ?
C6C C7C H7C 119.0 . . ?
C6C C7C C8C 121.9(9) . . ?
C8C C7C H7C 119.0 . . ?
O2A C12A N1A 121.2(9) . . ?
O2A C12A C9A 119.8(9) . . ?
N1A C12A C9A 119.0(9) . . ?
C7B C6B Si1B 117.8(8) . . ?
C11B C6B Si1B 124.7(8) . . ?
C11B C6B C7B 117.4(10) . . ?
C7 C6 Si1 118.4(8) . . ?
C11 C6 Si1 124.9(8) . . ?
C11 C6 C7 116.6(10) . . ?
C8 C9 C00X 123.4(9) . . ?
C8 C9 C10 119.1(9) . . ?
C10 C9 C00X 117.5(9) . . ?
C11A C10A H10A 119.9 . . ?
C9A C10A H10A 119.9 . . ?
C9A C10A C11A 120.2(9) . . ?
C6A C11A H11A 119.1 . . ?
C10A C11A C6A 121.8(10) . . ?
C10A C11A H11A 119.1 . . ?
C9B C10B H10B 120.1 . . ?
C9B C10B C11B 119.9(10) . . ?
C11B C10B H10B 120.1 . . ?
C10B C9B C12B 118.4(9) . . ?
C10B C9B C8B 119.3(9) . . ?
C8B C9B C12B 122.2(8) . . ?
O2 C00X N1 121.8(9) . . ?
O2 C00X C9 120.5(9) . . ?
N1 C00X C9 117.7(8) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 C9 120.2(9) . . ?
C7 C8 H8 119.9 . . ?
C6C C11C H11C 119.8 . . ?
C10C C11C H11C 119.8 . . ?
C10C C11C C6C 120.5(9) . . ?
C6A C7A H7A 118.9 . . ?
C6A C7A C8A 122.2(9) . . ?
C8A C7A H7A 118.9 . . ?
C6 C7 H7 118.9 . . ?
C8 C7 C6 122.3(9) . . ?
C8 C7 H7 118.9 . . ?
C7C C6C Si1C 121.4(8) . . ?
C7C C6C C11C 118.1(9) . . ?
C11C C6C Si1C 120.4(7) . . ?
C6B C7B H7B 119.2 . . ?
C6B C7B C8B 121.5(10) . . ?
C8B C7B H7B 119.2 . . ?
C10A C9A C12A 123.4(9) . . ?
C10A C9A C8A 119.1(9) . . ?
C8A C9A C12A 117.5(9) . . ?
C9C C8C H8C 120.2 . . ?
C7C C8C C9C 119.6(9) . . ?
C7C C8C H8C 120.2 . . ?
C9C C10C H10C 119.5 . . ?
C11C C10C C9C 120.9(9) . . ?
C11C C10C H10C 119.5 . . ?
C9B C8B C7B 119.7(9) . . ?
C9B C8B H8B 120.1 . . ?
C7B C8B H8B 120.1 . . ?
C7A C8A H8A 120.1 . . ?
C9A C8A C7A 119.7(10) . . ?
C9A C8A H8A 120.1 . . ?
C6 C11 H11 119.0 . . ?
C6 C11 C10 121.9(10) . . ?
C10 C11 H11 119.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.9(9) . . ?
C11 C10 H10 120.0 . . ?
O2C C12C N1C 122.1(9) . . ?
O2C C12C C9C 119.7(9) . . ?
N1C C12C C9C 118.2(8) . . ?
Si1B C2B H2BA 109.5 . . ?
Si1B C2B H2BB 109.5 . . ?
Si1B C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
Si1 C1 H1D 109.5 . . ?
Si1 C1 H1E 109.5 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
Si1C C1C H1CC 109.5 . . ?
Si1C C1C H1CD 109.5 . . ?
Si1C C1C H1CE 109.5 . . ?
H1CC C1C H1CD 109.5 . . ?
H1CC C1C H1CE 109.5 . . ?
H1CD C1C H1CE 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2C C4C H4CA 109.5 . . ?
Si2C C4C H4CB 109.5 . . ?
Si2C C4C H4CC 109.5 . . ?
H4CA C4C H4CB 109.5 . . ?
H4CA C4C H4CC 109.5 . . ?
H4CB C4C H4CC 109.5 . . ?
C6B C11B C10B 122.1(10) . . ?
C6B C11B H11B 119.0 . . ?
C10B C11B H11B 119.0 . . ?
Si1B C1B H1BC 109.5 . . ?
Si1B C1B H1BD 109.5 . . ?
Si1B C1B H1BE 109.5 . . ?
H1BC C1B H1BD 109.5 . . ?
H1BC C1B H1BE 109.5 . . ?
H1BD C1B H1BE 109.5 . . ?
Si2B C4B H4BA 109.5 . . ?
Si2B C4B H4BB 109.5 . . ?
Si2B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1A C2A H2AA 109.5 . . ?
Si1A C2A H2AB 109.5 . . ?
Si1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
Si2A C5A H5AA 109.5 . . ?
Si2A C5A H5AB 109.5 . . ?
Si2A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
Si2C C5C H5CA 109.5 . . ?
Si2C C5C H5CB 109.5 . . ?
Si2C C5C H5CC 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
Si2A C3A H3AA 109.5 . . ?
Si2A C3A H3AB 109.5 . . ?
Si2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
Si1C C2C H2CA 109.5 . . ?
Si1C C2C H2CB 109.5 . . ?
Si1C C2C H2CC 109.5 . . ?
H2CA C2C H2CB 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
Si2B C5B H5BA 109.5 . . ?
Si2B C5B H5BB 109.5 . . ?
Si2B C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
Si1A C1A H1AC 109.5 . . ?
Si1A C1A H1AD 109.5 . . ?
Si1A C1A H1AE 109.5 . . ?
H1AC C1A H1AD 109.5 . . ?
H1AC C1A H1AE 109.5 . . ?
H1AD C1A H1AE 109.5 . . ?
Si2B C3B H3BA 109.5 . . ?
Si2B C3B H3BB 109.5 . . ?
Si2B C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2A C4A H4AA 109.5 . . ?
Si2A C4A H4AB 109.5 . . ?
Si2A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
Si2C C3C H3CA 109.5 . . ?
Si2C C3C H3CB 109.5 . . ?
Si2C C3C H3CC 109.5 . . ?
H3CA C3C H3CB 109.5 . . ?
H3CA C3C H3CC 109.5 . . ?
H3CB C3C H3CC 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
Si1 C6 C7 C8 179.2(8) . . . . ?
Si1 C6 C11 C10 -178.8(8) . . . . ?
Si1A C6A C11A C10A -175.0(7) . . . . ?
Si1A C6A C7A C8A 175.8(8) . . . . ?
Si1B C6B C7B C8B 178.2(8) . . . . ?
Si1B C6B C11B C10B -179.0(8) . . . . ?
O2B C12B C9B C10B 7.8(13) . . . . ?
O2B C12B C9B C8B -174.1(9) . . . . ?
O2A C12A C9A C10A 167.6(9) . . . . ?
O2A C12A C9A C8A -12.4(13) . . . . ?
O1 Si1 C6 C7 -176.2(7) . . . . ?
O1 Si1 C6 C11 3.6(11) . . . . ?
O1B Si1B C6B C7B -176.4(7) . . . . ?
O1B Si1B C6B C11B 2.5(10) . . . . ?
N1B C12B C9B C10B -170.4(9) . . . . ?
N1B C12B C9B C8B 7.6(13) . . . . ?
O1A Si1A C6A C11A 72.4(9) . . . . ?
O1A Si1A C6A C7A -103.7(9) . . . . ?
O1C Si1C C6C C7C -101.0(9) . . . . ?
O1C Si1C C6C C11C 75.9(9) . . . . ?
N1A C12A C9A C10A -14.7(14) . . . . ?
N1A C12A C9A C8A 165.2(9) . . . . ?
C12B C9B C8B C7B -178.1(9) . . . . ?
C6A Si1A O1A Si2A 159.6(14) . . . . ?
C6A C7A C8A C9A -1.0(16) . . . . ?
C12A C9A C8A C7A -178.4(9) . . . . ?
C6B Si1B O1B Si2B 80.3(13) . . . . ?
C6B C7B C8B C9B 0.9(15) . . . . ?
C6 Si1 O1 Si2 81.4(13) . . . . ?
C6 C11 C10 C9 -0.9(17) . . . . ?
C9 C8 C7 C6 0.0(16) . . . . ?
C10A C9A C8A C7A 1.6(14) . . . . ?
C11A C6A C7A C8A -0.4(15) . . . . ?
C11A C10A C9A C12A 179.2(9) . . . . ?
C11A C10A C9A C8A -0.7(14) . . . . ?
C10B C9B C8B C7B -0.1(15) . . . . ?
C9B C10B C11B C6B 0.8(16) . . . . ?
C00X C9 C8 C7 -177.4(9) . . . . ?
C00X C9 C10 C11 178.0(9) . . . . ?
C8 C9 C00X O2 -173.1(10) . . . . ?
C8 C9 C00X N1 7.7(14) . . . . ?
C8 C9 C10 C11 0.3(15) . . . . ?
C7A C6A C11A C10A 1.3(14) . . . . ?
C7 C6 C11 C10 1.0(16) . . . . ?
C6C Si1C O1C Si2C 169.7(13) . . . . ?
C6C C7C C8C C9C -0.7(16) . . . . ?
C6C C11C C10C C9C -1.0(15) . . . . ?
C7B C6B C11B C10B -0.1(15) . . . . ?
C9A C10A C11A C6A -0.8(15) . . . . ?
C8C C9C C10C C11C -0.7(15) . . . . ?
C8C C9C C12C O2C -13.8(14) . . . . ?
C8C C9C C12C N1C 165.3(9) . . . . ?
C8C C7C C6C Si1C 176.1(8) . . . . ?
C8C C7C C6C C11C -0.9(16) . . . . ?
C10C C9C C8C C7C 1.5(15) . . . . ?
C10C C9C C12C O2C 167.6(10) . . . . ?
C10C C9C C12C N1C -13.3(14) . . . . ?
C10C C11C C6C Si1C -175.2(8) . . . . ?
C10C C11C C6C C7C 1.8(15) . . . . ?
C11 C6 C7 C8 -0.6(15) . . . . ?
C10 C9 C00X O2 9.2(14) . . . . ?
C10 C9 C00X N1 -169.9(9) . . . . ?
C10 C9 C8 C7 0.2(15) . . . . ?
C12C C9C C8C C7C -177.2(9) . . . . ?
C12C C9C C10C C11C 177.9(9) . . . . ?
C2B Si1B O1B Si2B -159.7(12) . . . . ?
C2B Si1B C6B C7B 64.8(9) . . . . ?
C2B Si1B C6B C11B -116.2(9) . . . . ?
C1 Si1 O1 Si2 -38.3(14) . . . . ?
C1 Si1 C6 C7 -54.5(9) . . . . ?
C1 Si1 C6 C11 125.3(10) . . . . ?
C1C Si1C O1C Si2C 50.8(15) . . . . ?
C1C Si1C C6C C7C 17.3(11) . . . . ?
C1C Si1C C6C C11C -165.7(8) . . . . ?
C2 Si1 O1 Si2 -158.3(12) . . . . ?
C2 Si1 C6 C7 64.4(9) . . . . ?
C2 Si1 C6 C11 -115.7(10) . . . . ?
C4C Si2C O1C Si1C 15.3(16) . . . . ?
C11B C6B C7B C8B -0.8(15) . . . . ?
C11B C10B C9B C12B 177.4(9) . . . . ?
C11B C10B C9B C8B -0.7(15) . . . . ?
C1B Si1B O1B Si2B -39.5(14) . . . . ?
C1B Si1B C6B C7B -54.8(9) . . . . ?
C1B Si1B C6B C11B 124.2(10) . . . . ?
C4B Si2B O1B Si1B 101.1(13) . . . . ?
C3 Si2 O1 Si1 99.9(13) . . . . ?
C2A Si1A O1A Si2A -81.2(16) . . . . ?
C2A Si1A C6A C11A -45.8(9) . . . . ?
C2A Si1A C6A C7A 138.1(9) . . . . ?
C5A Si2A O1A Si1A 145.5(15) . . . . ?
C5C Si2C O1C Si1C 136.6(13) . . . . ?
C3A Si2A O1A Si1A 24.5(17) . . . . ?
C2C Si1C O1C Si2C -71.8(14) . . . . ?
C2C Si1C C6C C7C 140.6(9) . . . . ?
C2C Si1C C6C C11C -42.4(10) . . . . ?
C5B Si2B O1B Si1B -139.3(13) . . . . ?
C1A Si1A O1A Si2A 40.3(17) . . . . ?
C1A Si1A C6A C11A -169.0(8) . . . . ?
C1A Si1A C6A C7A 14.9(10) . . . . ?
C3B Si2B O1B Si1B -18.1(15) . . . . ?
C4 Si2 O1 Si1 -20.1(14) . . . . ?
C5 Si2 O1 Si1 -140.2(12) . . . . ?
C4A Si2A O1A Si1A -95.0(16) . . . . ?
C3C Si2C O1C Si1C -103.9(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.90(6)
2 0.10(6)

_vrf_PLAT340_xr17                
;
PROBLEM: Low Bond Precision on C-C Bonds
RESPONSE: Twining crystal.
;
