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

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

data_sad_a
_database_code_depnum_ccdc_archive 'CCDC 1894458'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;Universit?t G?ttingen
Germany
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H68 N2 Si'
_chemical_formula_sum            'C42 H68 N2 Si'
_chemical_formula_weight         629.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   35.167(3)
_cell_length_b                   9.999(2)
_cell_length_c                   22.554(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.62(2)
_cell_angle_gamma                90
_cell_volume                     7638(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.255
_cell_measurement_theta_max      25.36

_exptl_crystal_description       plate
_exptl_crystal_colour            dark
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_F_000             2784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    0.092
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6962
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90538
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.202
_diffrn_reflns_theta_max         25.369
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6994
_reflns_number_gt                6199
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_reduction        'SAINT V8.30C'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+8.2606P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6994
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0823
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.36988(2) 0.21612(3) 0.40116(2) 0.01346(9) Uani 1 1 d . . . . .
N1 N 0.38320(3) 0.46382(10) 0.33887(5) 0.0149(2) Uani 1 1 d . . . . .
C3 C 0.44016(3) 0.40095(13) 0.41876(6) 0.0169(3) Uani 1 1 d . . . . .
C2 C 0.39830(3) 0.36058(12) 0.38094(5) 0.0148(2) Uani 1 1 d . . . . .
C4 C 0.44867(4) 0.52715(13) 0.38528(6) 0.0180(3) Uani 1 1 d . . . . .
H4A H 0.464394 0.591860 0.415252 0.022 Uiso 1 1 calc R U . . .
H4B H 0.463707 0.503464 0.355442 0.022 Uiso 1 1 calc R U . . .
C5 C 0.40863(4) 0.58811(13) 0.35172(6) 0.0174(3) Uani 1 1 d . . . . .
C8 C 0.41077(4) 0.66128(14) 0.29346(6) 0.0225(3) Uani 1 1 d . . . . .
H8A H 0.429088 0.736790 0.304464 0.034 Uiso 1 1 calc R U . . .
H8B H 0.384478 0.694432 0.271787 0.034 Uiso 1 1 calc R U . . .
H8C H 0.420132 0.599703 0.266643 0.034 Uiso 1 1 calc R U . . .
C7 C 0.44233(4) 0.42834(14) 0.48657(6) 0.0207(3) Uani 1 1 d . . . . .
H7A H 0.469638 0.448901 0.509122 0.031 Uiso 1 1 calc R U . . .
H7B H 0.433390 0.349100 0.504588 0.031 Uiso 1 1 calc R U . . .
H7C H 0.425337 0.504500 0.489290 0.031 Uiso 1 1 calc R U . . .
C6 C 0.47164(4) 0.29480(13) 0.41734(6) 0.0219(3) Uani 1 1 d . . . . .
H6A H 0.466311 0.213279 0.437859 0.033 Uiso 1 1 calc R U . . .
H6B H 0.497832 0.329209 0.438737 0.033 Uiso 1 1 calc R U . . .
H6C H 0.470806 0.274361 0.374510 0.033 Uiso 1 1 calc R U . . .
C9 C 0.39467(4) 0.68686(13) 0.39371(6) 0.0201(3) Uani 1 1 d . . . . .
H9A H 0.416056 0.749420 0.412014 0.030 Uiso 1 1 calc R U . . .
H9B H 0.387295 0.637402 0.426454 0.030 Uiso 1 1 calc R U . . .
H9C H 0.371747 0.736711 0.369417 0.030 Uiso 1 1 calc R U . . .
C10 C 0.35817(4) 0.43855(12) 0.27762(5) 0.0160(3) Uani 1 1 d . . . . .
C11 C 0.32191(4) 0.50737(13) 0.25630(6) 0.0178(3) Uani 1 1 d . . . . .
C12 C 0.29878(4) 0.48335(14) 0.19653(6) 0.0223(3) Uani 1 1 d . . . . .
H12 H 0.274600 0.530364 0.181717 0.027 Uiso 1 1 calc R U . . .
C13 C 0.31020(4) 0.39287(14) 0.15842(6) 0.0234(3) Uani 1 1 d . . . . .
H13 H 0.293833 0.376974 0.118079 0.028 Uiso 1 1 calc R U . . .
C14 C 0.34552(4) 0.32568(14) 0.17928(6) 0.0216(3) Uani 1 1 d . . . . .
H14 H 0.353217 0.263520 0.152833 0.026 Uiso 1 1 calc R U . . .
C15 C 0.37023(4) 0.34668(13) 0.23823(6) 0.0189(3) Uani 1 1 d . . . . .
C16 C 0.30524(4) 0.60292(13) 0.29566(6) 0.0197(3) Uani 1 1 d . . . . .
H16 H 0.324005 0.605137 0.337758 0.024 Uiso 1 1 calc R U . . .
C17 C 0.26492(4) 0.55484(15) 0.30197(6) 0.0249(3) Uani 1 1 d . . . . .
H17A H 0.256682 0.611324 0.331794 0.037 Uiso 1 1 calc R U . . .
H17B H 0.267118 0.461854 0.316226 0.037 Uiso 1 1 calc R U . . .
H17C H 0.245299 0.560733 0.261904 0.037 Uiso 1 1 calc R U . . .
C19 C 0.40905(4) 0.27027(15) 0.25593(6) 0.0274(3) Uani 1 1 d . . . . .
H19 H 0.419770 0.276280 0.301661 0.033 Uiso 1 1 calc R U . . .
C20 C 0.40424(5) 0.12177(16) 0.23886(7) 0.0357(4) Uani 1 1 d . . . . .
H20A H 0.382892 0.083637 0.253866 0.054 Uiso 1 1 calc R U . . .
H20B H 0.428935 0.074467 0.257780 0.054 Uiso 1 1 calc R U . . .
H20C H 0.397815 0.112190 0.194008 0.054 Uiso 1 1 calc R U . . .
C1B C 0.32540(4) 0.18644(13) 0.33438(6) 0.0196(3) Uani 1 1 d . . . . .
H1BA H 0.311542 0.271222 0.322074 0.029 Uiso 1 1 calc R U . . .
H1BB H 0.307634 0.123002 0.346553 0.029 Uiso 1 1 calc R U . . .
H1BC H 0.333839 0.149615 0.299701 0.029 Uiso 1 1 calc R U . . .
N1A N 0.37229(3) 0.18780(10) 0.53254(5) 0.0147(2) Uani 1 1 d . . . . .
C21 C 0.43966(4) 0.33184(18) 0.22698(8) 0.0388(4) Uani 1 1 d . . . . .
H21A H 0.463826 0.277978 0.237921 0.058 Uiso 1 1 calc R U . . .
H21B H 0.445670 0.423212 0.242366 0.058 Uiso 1 1 calc R U . . .
H21C H 0.429072 0.333748 0.182103 0.058 Uiso 1 1 calc R U . . .
C2B C 0.40126(4) 0.06197(13) 0.40867(6) 0.0188(3) Uani 1 1 d . . . . .
H2BA H 0.384963 -0.017276 0.409212 0.028 Uiso 1 1 calc R U . . .
H2BB H 0.422492 0.066258 0.447044 0.028 Uiso 1 1 calc R U . . .
H2BC H 0.412727 0.056427 0.373657 0.028 Uiso 1 1 calc R U . . .
C3A C 0.32069(4) 0.33411(13) 0.47848(6) 0.0173(3) Uani 1 1 d . . . . .
C4A C 0.31994(4) 0.32041(13) 0.54609(6) 0.0204(3) Uani 1 1 d . . . . .
H4AA H 0.315193 0.408613 0.562722 0.024 Uiso 1 1 calc R U . . .
H4AB H 0.298577 0.258756 0.549390 0.024 Uiso 1 1 calc R U . . .
C5A C 0.36016(4) 0.26510(13) 0.58220(6) 0.0184(3) Uani 1 1 d . . . . .
C6A C 0.27949(4) 0.29897(14) 0.43630(6) 0.0214(3) Uani 1 1 d . . . . .
H6AA H 0.259704 0.358636 0.445460 0.032 Uiso 1 1 calc R U . . .
H6AB H 0.273069 0.206069 0.443522 0.032 Uiso 1 1 calc R U . . .
H6AC H 0.279570 0.309918 0.393151 0.032 Uiso 1 1 calc R U . . .
C7A C 0.32989(4) 0.47815(13) 0.46303(6) 0.0222(3) Uani 1 1 d . . . . .
H7AA H 0.354854 0.506920 0.491403 0.033 Uiso 1 1 calc R U . . .
H7AB H 0.308587 0.537541 0.467159 0.033 Uiso 1 1 calc R U . . .
H7AC H 0.332106 0.481848 0.420662 0.033 Uiso 1 1 calc R U . . .
C8A C 0.35574(4) 0.17602(14) 0.63494(6) 0.0236(3) Uani 1 1 d . . . . .
H8AA H 0.345261 0.228942 0.663557 0.035 Uiso 1 1 calc R U . . .
H8AB H 0.381570 0.139428 0.656735 0.035 Uiso 1 1 calc R U . . .
H8AC H 0.337538 0.102533 0.618367 0.035 Uiso 1 1 calc R U . . .
C9A C 0.38927(4) 0.37851(13) 0.60866(6) 0.0219(3) Uani 1 1 d . . . . .
H9AA H 0.413958 0.340426 0.634161 0.033 Uiso 1 1 calc R U . . .
H9AB H 0.377739 0.437554 0.633869 0.033 Uiso 1 1 calc R U . . .
H9AC H 0.394692 0.429890 0.574842 0.033 Uiso 1 1 calc R U . . .
C10A C 0.38632(4) 0.05161(12) 0.54389(5) 0.0147(2) Uani 1 1 d . . . . .
C11A C 0.42632(4) 0.02506(13) 0.57431(5) 0.0164(3) Uani 1 1 d . . . . .
C12A C 0.43902(4) -0.10737(13) 0.58326(6) 0.0198(3) Uani 1 1 d . . . . .
H12A H 0.465883 -0.125188 0.603720 0.024 Uiso 1 1 calc R U . . .
C13A C 0.41366(4) -0.21318(13) 0.56323(6) 0.0212(3) Uani 1 1 d . . . . .
H13A H 0.423098 -0.302595 0.568499 0.025 Uiso 1 1 calc R U . . .
C14A C 0.37429(4) -0.18715(13) 0.53538(6) 0.0194(3) Uani 1 1 d . . . . .
H14A H 0.356633 -0.259886 0.522340 0.023 Uiso 1 1 calc R U . . .
C15A C 0.35985(4) -0.05691(13) 0.52594(5) 0.0166(3) Uani 1 1 d . . . . .
C16A C 0.45718(4) 0.13335(13) 0.59760(6) 0.0190(3) Uani 1 1 d . . . . .
H16A H 0.445027 0.221743 0.582652 0.023 Uiso 1 1 calc R U . . .
C17A C 0.49346(4) 0.11395(14) 0.57312(6) 0.0247(3) Uani 1 1 d . . . . .
H17D H 0.508097 0.034631 0.592245 0.037 Uiso 1 1 calc R U . . .
H17E H 0.510540 0.192818 0.583119 0.037 Uiso 1 1 calc R U . . .
H17F H 0.484947 0.102014 0.528361 0.037 Uiso 1 1 calc R U . . .
C18A C 0.47067(4) 0.13724(15) 0.66835(6) 0.0276(3) Uani 1 1 d . . . . .
H18A H 0.483632 0.052631 0.683901 0.041 Uiso 1 1 calc R U . . .
H18B H 0.447696 0.150374 0.684464 0.041 Uiso 1 1 calc R U . . .
H18C H 0.489289 0.211203 0.681766 0.041 Uiso 1 1 calc R U . . .
C19A C 0.31566(4) -0.04123(13) 0.49735(6) 0.0213(3) Uani 1 1 d . . . . .
H19A H 0.309369 0.056486 0.494679 0.026 Uiso 1 1 calc R U . . .
C20A C 0.30320(4) -0.09916(15) 0.43208(6) 0.0289(3) Uani 1 1 d . . . . .
H20D H 0.306497 -0.196523 0.433999 0.043 Uiso 1 1 calc R U . . .
H20E H 0.319694 -0.060752 0.407619 0.043 Uiso 1 1 calc R U . . .
H20F H 0.275452 -0.077255 0.412869 0.043 Uiso 1 1 calc R U . . .
C21A C 0.29139(4) -0.10787(14) 0.53658(7) 0.0275(3) Uani 1 1 d . . . . .
H21D H 0.299568 -0.072002 0.578541 0.041 Uiso 1 1 calc R U . . .
H21E H 0.295856 -0.204695 0.537703 0.041 Uiso 1 1 calc R U . . .
H21F H 0.263283 -0.089419 0.518518 0.041 Uiso 1 1 calc R U . . .
C2A C 0.35270(3) 0.23358(12) 0.47297(5) 0.0145(2) Uani 1 1 d . . . . .
C18 C 0.30076(4) 0.74636(14) 0.27032(6) 0.0255(3) Uani 1 1 d . . . . .
H18D H 0.326676 0.780762 0.269322 0.038 Uiso 1 1 calc R U . . .
H18E H 0.289738 0.803390 0.296912 0.038 Uiso 1 1 calc R U . . .
H18F H 0.283010 0.746438 0.228550 0.038 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 C2B 1.8768(13) . Y
Si1 C1B 1.8800(13) . Y
Si1 C2 1.8814(13) . Y
Si1 C2A 1.8829(13) . Y
N1 C2 1.4059(16) . ?
N1 C10 1.4464(15) . ?
N1 C5 1.5126(15) . ?
C3 C7 1.5352(17) . ?
C3 C6 1.5403(17) . ?
C3 C4 1.5409(17) . ?
C3 C2 1.5430(16) . ?
C4 C5 1.5341(17) . ?
C5 C8 1.5235(18) . ?
C5 C9 1.5373(18) . ?
C10 C11 1.4144(17) . ?
C10 C15 1.4199(18) . ?
C11 C12 1.3951(18) . ?
C11 C16 1.5247(18) . ?
C12 C13 1.380(2) . ?
C13 C14 1.3786(19) . ?
C14 C15 1.3945(18) . ?
C15 C19 1.5210(18) . ?
C16 C18 1.5363(18) . ?
C16 C17 1.5397(18) . ?
C19 C21 1.530(2) . ?
C19 C20 1.532(2) . ?
N1A C2A 1.4109(15) . ?
N1A C10A 1.4475(16) . ?
N1A C5A 1.5137(15) . ?
C3A C7A 1.5366(18) . ?
C3A C4A 1.5385(18) . ?
C3A C2A 1.5389(17) . ?
C3A C6A 1.5444(17) . ?
C4A C5A 1.5328(18) . ?
C5A C8A 1.5271(18) . ?
C5A C9A 1.5367(18) . ?
C10A C11A 1.4143(17) . ?
C10A C15A 1.4159(17) . ?
C11A C12A 1.3947(18) . ?
C11A C16A 1.5228(17) . ?
C12A C13A 1.3791(19) . ?
C13A C14A 1.3824(18) . ?
C14A C15A 1.3931(18) . ?
C15A C19A 1.5219(17) . ?
C16A C17A 1.5329(18) . ?
C16A C18A 1.5378(18) . ?
C19A C20A 1.5320(19) . ?
C19A C21A 1.5368(19) . ?

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
C2B Si1 C1B 106.55(6) . . Y
C2B Si1 C2 108.33(6) . . Y
C1B Si1 C2 107.98(6) . . Y
C2B Si1 C2A 108.40(6) . . Y
C1B Si1 C2A 108.27(6) . . Y
C2 Si1 C2A 116.86(5) . . Y
C2 N1 C10 122.58(10) . . ?
C2 N1 C5 112.18(9) . . ?
C10 N1 C5 120.19(9) . . ?
C7 C3 C6 107.49(10) . . ?
C7 C3 C4 112.21(10) . . ?
C6 C3 C4 108.57(10) . . ?
C7 C3 C2 112.43(10) . . ?
C6 C3 C2 113.09(10) . . ?
C4 C3 C2 103.04(10) . . ?
N1 C2 C3 108.17(10) . . ?
N1 C2 Si1 126.77(8) . . ?
C3 C2 Si1 123.84(9) . . ?
C5 C4 C3 107.07(10) . . ?
N1 C5 C8 113.16(10) . . ?
N1 C5 C4 100.65(9) . . ?
C8 C5 C4 111.36(10) . . ?
N1 C5 C9 112.05(10) . . ?
C8 C5 C9 108.73(11) . . ?
C4 C5 C9 110.74(10) . . ?
C11 C10 C15 119.73(11) . . ?
C11 C10 N1 120.06(11) . . ?
C15 C10 N1 120.20(11) . . ?
C12 C11 C10 118.85(12) . . ?
C12 C11 C16 117.06(11) . . ?
C10 C11 C16 124.03(11) . . ?
C13 C12 C11 121.52(12) . . ?
C14 C13 C12 119.57(12) . . ?
C13 C14 C15 121.66(13) . . ?
C14 C15 C10 118.65(12) . . ?
C14 C15 C19 117.36(12) . . ?
C10 C15 C19 123.99(11) . . ?
C11 C16 C18 112.66(11) . . ?
C11 C16 C17 111.48(11) . . ?
C18 C16 C17 108.73(11) . . ?
C15 C19 C21 111.75(12) . . ?
C15 C19 C20 112.97(12) . . ?
C21 C19 C20 108.99(12) . . ?
C2A N1A C10A 121.97(10) . . ?
C2A N1A C5A 112.10(10) . . ?
C10A N1A C5A 120.00(10) . . ?
C7A C3A C4A 111.66(11) . . ?
C7A C3A C2A 113.00(10) . . ?
C4A C3A C2A 103.29(10) . . ?
C7A C3A C6A 107.07(10) . . ?
C4A C3A C6A 109.07(10) . . ?
C2A C3A C6A 112.77(10) . . ?
C5A C4A C3A 107.40(10) . . ?
N1A C5A C8A 112.75(10) . . ?
N1A C5A C4A 101.22(10) . . ?
C8A C5A C4A 110.56(11) . . ?
N1A C5A C9A 111.92(10) . . ?
C8A C5A C9A 108.96(11) . . ?
C4A C5A C9A 111.29(11) . . ?
C11A C10A C15A 119.10(11) . . ?
C11A C10A N1A 120.63(11) . . ?
C15A C10A N1A 120.25(10) . . ?
C12A C11A C10A 119.09(11) . . ?
C12A C11A C16A 117.04(11) . . ?
C10A C11A C16A 123.87(11) . . ?
C13A C12A C11A 121.83(12) . . ?
C12A C13A C14A 118.99(12) . . ?
C13A C14A C15A 121.64(12) . . ?
C14A C15A C10A 119.23(11) . . ?
C14A C15A C19A 116.71(11) . . ?
C10A C15A C19A 124.05(11) . . ?
C11A C16A C17A 111.76(11) . . ?
C11A C16A C18A 111.60(11) . . ?
C17A C16A C18A 108.83(11) . . ?
C15A C19A C20A 111.31(11) . . ?
C15A C19A C21A 111.92(11) . . ?
C20A C19A C21A 109.26(11) . . ?
N1A C2A C3A 108.39(10) . . ?
N1A C2A Si1 126.97(9) . . ?
C3A C2A Si1 122.75(9) . . ?

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
C10 N1 C2 C3 144.34(11) . . . . ?
C5 N1 C2 C3 -10.48(13) . . . . ?
C10 N1 C2 Si1 -48.03(16) . . . . ?
C5 N1 C2 Si1 157.15(9) . . . . ?
C7 C3 C2 N1 112.13(11) . . . . ?
C6 C3 C2 N1 -125.90(11) . . . . ?
C4 C3 C2 N1 -8.89(12) . . . . ?
C7 C3 C2 Si1 -55.95(14) . . . . ?
C6 C3 C2 Si1 66.02(13) . . . . ?
C4 C3 C2 Si1 -176.98(9) . . . . ?
C2B Si1 C2 N1 139.91(10) . . . . ?
C1B Si1 C2 N1 24.89(12) . . . . ?
C2A Si1 C2 N1 -97.37(11) . . . . ?
C2B Si1 C2 C3 -54.27(11) . . . . ?
C1B Si1 C2 C3 -169.29(10) . . . . ?
C2A Si1 C2 C3 68.45(11) . . . . ?
C7 C3 C4 C5 -96.65(12) . . . . ?
C6 C3 C4 C5 144.69(10) . . . . ?
C2 C3 C4 C5 24.52(12) . . . . ?
C2 N1 C5 C8 144.01(11) . . . . ?
C10 N1 C5 C8 -11.49(15) . . . . ?
C2 N1 C5 C4 25.09(12) . . . . ?
C10 N1 C5 C4 -130.41(11) . . . . ?
C2 N1 C5 C9 -92.62(12) . . . . ?
C10 N1 C5 C9 111.88(12) . . . . ?
C3 C4 C5 N1 -29.71(12) . . . . ?
C3 C4 C5 C8 -149.93(11) . . . . ?
C3 C4 C5 C9 88.96(12) . . . . ?
C2 N1 C10 C11 129.01(12) . . . . ?
C5 N1 C10 C11 -78.10(15) . . . . ?
C2 N1 C10 C15 -52.27(16) . . . . ?
C5 N1 C10 C15 100.62(14) . . . . ?
C15 C10 C11 C12 -0.19(18) . . . . ?
N1 C10 C11 C12 178.53(11) . . . . ?
C15 C10 C11 C16 176.97(12) . . . . ?
N1 C10 C11 C16 -4.30(18) . . . . ?
C10 C11 C12 C13 1.0(2) . . . . ?
C16 C11 C12 C13 -176.34(12) . . . . ?
C11 C12 C13 C14 -0.9(2) . . . . ?
C12 C13 C14 C15 0.0(2) . . . . ?
C13 C14 C15 C10 0.8(2) . . . . ?
C13 C14 C15 C19 -178.31(13) . . . . ?
C11 C10 C15 C14 -0.69(18) . . . . ?
N1 C10 C15 C14 -179.42(11) . . . . ?
C11 C10 C15 C19 178.36(12) . . . . ?
N1 C10 C15 C19 -0.37(19) . . . . ?
C12 C11 C16 C18 -64.89(15) . . . . ?
C10 C11 C16 C18 117.90(13) . . . . ?
C12 C11 C16 C17 57.68(15) . . . . ?
C10 C11 C16 C17 -119.53(13) . . . . ?
C14 C15 C19 C21 76.88(16) . . . . ?
C10 C15 C19 C21 -102.18(15) . . . . ?
C14 C15 C19 C20 -46.47(17) . . . . ?
C10 C15 C19 C20 134.47(13) . . . . ?
C7A C3A C4A C5A -98.28(12) . . . . ?
C2A C3A C4A C5A 23.44(13) . . . . ?
C6A C3A C4A C5A 143.60(11) . . . . ?
C2A N1A C5A C8A 140.51(11) . . . . ?
C10A N1A C5A C8A -12.93(15) . . . . ?
C2A N1A C5A C4A 22.37(12) . . . . ?
C10A N1A C5A C4A -131.06(11) . . . . ?
C2A N1A C5A C9A -96.23(12) . . . . ?
C10A N1A C5A C9A 110.33(12) . . . . ?
C3A C4A C5A N1A -27.56(12) . . . . ?
C3A C4A C5A C8A -147.27(11) . . . . ?
C3A C4A C5A C9A 91.50(12) . . . . ?
C2A N1A C10A C11A 125.12(12) . . . . ?
C5A N1A C10A C11A -84.12(14) . . . . ?
C2A N1A C10A C15A -56.44(16) . . . . ?
C5A N1A C10A C15A 94.32(13) . . . . ?
C15A C10A C11A C12A 2.96(17) . . . . ?
N1A C10A C11A C12A -178.58(11) . . . . ?
C15A C10A C11A C16A -177.94(11) . . . . ?
N1A C10A C11A C16A 0.51(18) . . . . ?
C10A C11A C12A C13A 0.04(19) . . . . ?
C16A C11A C12A C13A -179.11(12) . . . . ?
C11A C12A C13A C14A -2.2(2) . . . . ?
C12A C13A C14A C15A 1.4(2) . . . . ?
C13A C14A C15A C10A 1.64(19) . . . . ?
C13A C14A C15A C19A -177.42(12) . . . . ?
C11A C10A C15A C14A -3.78(17) . . . . ?
N1A C10A C15A C14A 177.76(11) . . . . ?
C11A C10A C15A C19A 175.21(11) . . . . ?
N1A C10A C15A C19A -3.25(18) . . . . ?
C12A C11A C16A C17A 52.68(15) . . . . ?
C10A C11A C16A C17A -126.44(13) . . . . ?
C12A C11A C16A C18A -69.45(15) . . . . ?
C10A C11A C16A C18A 111.44(14) . . . . ?
C14A C15A C19A C20A -63.46(15) . . . . ?
C10A C15A C19A C20A 117.53(13) . . . . ?
C14A C15A C19A C21A 59.14(15) . . . . ?
C10A C15A C19A C21A -119.88(13) . . . . ?
C10A N1A C2A C3A 144.47(10) . . . . ?
C5A N1A C2A C3A -8.36(13) . . . . ?
C10A N1A C2A Si1 -50.99(15) . . . . ?
C5A N1A C2A Si1 156.18(9) . . . . ?
C7A C3A C2A N1A 111.36(12) . . . . ?
C4A C3A C2A N1A -9.46(12) . . . . ?
C6A C3A C2A N1A -127.05(11) . . . . ?
C7A C3A C2A Si1 -53.97(14) . . . . ?
C4A C3A C2A Si1 -174.79(8) . . . . ?
C6A C3A C2A Si1 67.62(13) . . . . ?
C2B Si1 C2A N1A 28.40(12) . . . . ?
C1B Si1 C2A N1A 143.61(10) . . . . ?
C2 Si1 C2A N1A -94.28(11) . . . . ?
C2B Si1 C2A C3A -169.10(9) . . . . ?
C1B Si1 C2A C3A -53.90(11) . . . . ?
C2 Si1 C2A C3A 68.22(11) . . . . ?

_refine_diff_density_max         0.287
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.036



####################################################################### 
# 
# 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_test_a
_database_code_depnum_ccdc_archive 'CCDC 1894459'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;Universit?t G?ttingen
Germany
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H37 Cl N Si'
_chemical_formula_sum            'C22 H37 Cl N Si'
_chemical_formula_weight         379.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-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                   16.345(2)
_cell_length_b                   16.183(2)
_cell_length_c                   17.291(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4573.7(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9695
_cell_measurement_theta_min      2.517
_cell_measurement_theta_max      26.3355

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    0.225
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6980
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            105432
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.127
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4676
_reflns_number_gt                4126
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_reduction        'SAINT V8.30C'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+2.2016P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4676
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0791
_refine_ls_wR_factor_gt          0.0744
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.47730(2) 0.80020(2) 0.38841(2) 0.01536(9) Uani 1 1 d . . . . .
Cl1 Cl 0.50960(2) 0.82388(2) 0.27158(2) 0.02515(9) Uani 1 1 d . . . . .
N1 N 0.32576(6) 0.71340(6) 0.37352(5) 0.01282(19) Uani 1 1 d . . . . .
C1 C 0.36625(7) 0.78586(7) 0.39386(6) 0.0150(2) Uani 1 1 d . . . . .
C2 C 0.30390(8) 0.85657(8) 0.39922(8) 0.0227(3) Uani 1 1 d . . . . .
C3 C 0.22127(8) 0.81045(8) 0.39197(8) 0.0222(3) Uani 1 1 d . . . . .
H3A H 0.197419 0.800909 0.443841 0.027 Uiso 1 1 calc R U . . .
H3B H 0.182153 0.843637 0.361207 0.027 Uiso 1 1 calc R U . . .
C4 C 0.23802(7) 0.72795(7) 0.35184(7) 0.0166(2) Uani 1 1 d . . . . .
C5 C 0.30721(9) 0.90087(9) 0.47803(10) 0.0370(4) Uani 1 1 d . . . . .
H5A H 0.358466 0.931978 0.482144 0.055 Uiso 1 1 calc R U . . .
H5B H 0.304470 0.859884 0.519669 0.055 Uiso 1 1 calc R U . . .
H5C H 0.260798 0.938923 0.482392 0.055 Uiso 1 1 calc R U . . .
C6 C 0.31421(9) 0.92111(8) 0.33466(10) 0.0363(4) Uani 1 1 d . . . . .
H6A H 0.311421 0.893672 0.284204 0.054 Uiso 1 1 calc R U . . .
H6B H 0.367357 0.948510 0.340205 0.054 Uiso 1 1 calc R U . . .
H6C H 0.270419 0.962282 0.338430 0.054 Uiso 1 1 calc R U . . .
C9 C 0.35752(6) 0.63329(7) 0.39284(6) 0.0125(2) Uani 1 1 d . . . . .
C8 C 0.22893(8) 0.73580(9) 0.26378(7) 0.0254(3) Uani 1 1 d . . . . .
H8A H 0.270752 0.773593 0.243829 0.038 Uiso 1 1 calc R U . . .
H8B H 0.174486 0.757490 0.251453 0.038 Uiso 1 1 calc R U . . .
H8C H 0.235735 0.681341 0.239855 0.038 Uiso 1 1 calc R U . . .
C7 C 0.18138(7) 0.65985(8) 0.38076(8) 0.0232(3) Uani 1 1 d . . . . .
H7A H 0.124698 0.673598 0.367485 0.035 Uiso 1 1 calc R U . . .
H7B H 0.186573 0.654809 0.437024 0.035 Uiso 1 1 calc R U . . .
H7C H 0.196428 0.607347 0.356364 0.035 Uiso 1 1 calc R U . . .
C10 C 0.35747(7) 0.60833(7) 0.47134(6) 0.0147(2) Uani 1 1 d . . . . .
C11 C 0.39002(7) 0.53135(7) 0.48990(7) 0.0191(2) Uani 1 1 d . . . . .
H11 H 0.391112 0.514147 0.542420 0.023 Uiso 1 1 calc R U . . .
C12 C 0.42083(7) 0.47939(7) 0.43340(7) 0.0202(3) Uani 1 1 d . . . . .
H12 H 0.442344 0.426886 0.447208 0.024 Uiso 1 1 calc R U . . .
C13 C 0.42023(7) 0.50396(7) 0.35695(7) 0.0183(2) Uani 1 1 d . . . . .
H13 H 0.441084 0.467768 0.318442 0.022 Uiso 1 1 calc R U . . .
C14 C 0.38953(7) 0.58109(7) 0.33517(6) 0.0142(2) Uani 1 1 d . . . . .
C15 C 0.32276(7) 0.66170(8) 0.53600(6) 0.0186(2) Uani 1 1 d . . . . .
H15 H 0.292386 0.708632 0.511701 0.022 Uiso 1 1 calc R U . . .
C16 C 0.26207(8) 0.61299(9) 0.58645(7) 0.0271(3) Uani 1 1 d . . . . .
H16A H 0.222702 0.584298 0.553185 0.041 Uiso 1 1 calc R U . . .
H16B H 0.232850 0.651191 0.620671 0.041 Uiso 1 1 calc R U . . .
H16C H 0.291981 0.572440 0.617636 0.041 Uiso 1 1 calc R U . . .
C17 C 0.39076(8) 0.69827(9) 0.58687(7) 0.0274(3) Uani 1 1 d . . . . .
H17A H 0.426960 0.732528 0.555044 0.041 Uiso 1 1 calc R U . . .
H17B H 0.422408 0.653357 0.610335 0.041 Uiso 1 1 calc R U . . .
H17C H 0.366292 0.732244 0.627687 0.041 Uiso 1 1 calc R U . . .
C18 C 0.39321(7) 0.60478(7) 0.25005(7) 0.0187(2) Uani 1 1 d . . . . .
H18 H 0.373525 0.663011 0.244782 0.022 Uiso 1 1 calc R U . . .
C19 C 0.33709(9) 0.54900(9) 0.20178(7) 0.0270(3) Uani 1 1 d . . . . .
H19A H 0.337548 0.567539 0.147822 0.041 Uiso 1 1 calc R U . . .
H19B H 0.281200 0.551992 0.222100 0.041 Uiso 1 1 calc R U . . .
H19C H 0.356671 0.491843 0.204568 0.041 Uiso 1 1 calc R U . . .
C20 C 0.48084(9) 0.60019(9) 0.21803(8) 0.0288(3) Uani 1 1 d . . . . .
H20A H 0.500543 0.543077 0.220917 0.043 Uiso 1 1 calc R U . . .
H20B H 0.516684 0.635974 0.248739 0.043 Uiso 1 1 calc R U . . .
H20C H 0.481164 0.618594 0.164039 0.043 Uiso 1 1 calc R U . . .
C21 C 0.51366(8) 0.89369(8) 0.44124(8) 0.0264(3) Uani 1 1 d . . . . .
H21A H 0.572701 0.900165 0.433448 0.040 Uiso 1 1 calc R U . . .
H21B H 0.502205 0.887419 0.496559 0.040 Uiso 1 1 calc R U . . .
H21C H 0.485184 0.942615 0.421469 0.040 Uiso 1 1 calc R U . . .
C22 C 0.54352(7) 0.71142(8) 0.41651(7) 0.0217(3) Uani 1 1 d . . . . .
H22A H 0.525051 0.661476 0.389631 0.033 Uiso 1 1 calc R U . . .
H22B H 0.540023 0.702815 0.472509 0.033 Uiso 1 1 calc R U . . .
H22C H 0.600326 0.723281 0.402155 0.033 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 C1 1.8323(12) . y
Si1 C22 1.8633(13) . y
Si1 C21 1.8645(13) . y
Si1 Cl1 2.1228(5) . y
N1 C1 1.3917(15) . ?
N1 C9 1.4359(14) . ?
N1 C4 1.5009(14) . ?
C1 C2 1.5352(16) . ?
C2 C6 1.538(2) . ?
C2 C5 1.5406(19) . ?
C2 C3 1.5482(17) . ?
C3 C4 1.5294(16) . ?
C4 C7 1.5237(17) . ?
C4 C8 1.5351(16) . ?
C9 C14 1.4076(15) . ?
C9 C10 1.4161(15) . ?
C10 C11 1.3921(17) . ?
C10 C15 1.5225(16) . ?
C11 C12 1.3838(18) . ?
C12 C13 1.3806(18) . ?
C13 C14 1.3970(16) . ?
C14 C18 1.5222(16) . ?
C15 C17 1.5359(17) . ?
C15 C16 1.5384(17) . ?
C18 C19 1.5339(17) . ?
C18 C20 1.5373(17) . ?

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
C1 Si1 C22 117.67(6) . . y
C1 Si1 C21 113.16(6) . . y
C22 Si1 C21 108.22(6) . . y
C1 Si1 Cl1 108.56(4) . . y
C22 Si1 Cl1 104.05(4) . . y
C21 Si1 Cl1 103.91(5) . . y
C1 N1 C9 122.01(9) . . ?
C1 N1 C4 112.66(9) . . ?
C9 N1 C4 123.04(9) . . ?
N1 C1 C2 109.13(10) . . ?
N1 C1 Si1 124.39(8) . . ?
C2 C1 Si1 124.49(8) . . ?
C1 C2 C6 112.93(11) . . ?
C1 C2 C5 112.14(11) . . ?
C6 C2 C5 108.79(12) . . ?
C1 C2 C3 102.41(9) . . ?
C6 C2 C3 111.36(11) . . ?
C5 C2 C3 109.06(11) . . ?
C4 C3 C2 107.54(10) . . ?
N1 C4 C7 112.65(9) . . ?
N1 C4 C3 101.23(9) . . ?
C7 C4 C3 111.95(10) . . ?
N1 C4 C8 110.68(9) . . ?
C7 C4 C8 109.06(10) . . ?
C3 C4 C8 111.13(10) . . ?
C14 C9 C10 120.53(10) . . ?
C14 C9 N1 120.75(10) . . ?
C10 C9 N1 118.70(10) . . ?
C11 C10 C9 118.43(10) . . ?
C11 C10 C15 118.73(10) . . ?
C9 C10 C15 122.84(10) . . ?
C12 C11 C10 121.34(11) . . ?
C13 C12 C11 119.89(11) . . ?
C12 C13 C14 121.20(11) . . ?
C13 C14 C9 118.60(10) . . ?
C13 C14 C18 118.12(10) . . ?
C9 C14 C18 123.27(10) . . ?
C10 C15 C17 111.68(10) . . ?
C10 C15 C16 111.48(10) . . ?
C17 C15 C16 109.84(10) . . ?
C14 C18 C19 110.75(10) . . ?
C14 C18 C20 111.89(10) . . ?
C19 C18 C20 109.44(10) . . ?

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
C9 N1 C1 C2 -154.87(10) . . . . ?
C4 N1 C1 C2 8.42(13) . . . . ?
C9 N1 C1 Si1 40.62(14) . . . . ?
C4 N1 C1 Si1 -156.09(8) . . . . ?
C22 Si1 C1 N1 -38.77(12) . . . . ?
C21 Si1 C1 N1 -166.24(9) . . . . ?
Cl1 Si1 C1 N1 78.95(10) . . . . ?
C22 Si1 C1 C2 159.05(10) . . . . ?
C21 Si1 C1 C2 31.58(12) . . . . ?
Cl1 Si1 C1 C2 -83.22(10) . . . . ?
N1 C1 C2 C6 -111.10(12) . . . . ?
Si1 C1 C2 C6 53.40(14) . . . . ?
N1 C1 C2 C5 125.55(11) . . . . ?
Si1 C1 C2 C5 -69.96(14) . . . . ?
N1 C1 C2 C3 8.77(13) . . . . ?
Si1 C1 C2 C3 173.27(9) . . . . ?
C1 C2 C3 C4 -22.28(13) . . . . ?
C6 C2 C3 C4 98.69(12) . . . . ?
C5 C2 C3 C4 -141.24(11) . . . . ?
C1 N1 C4 C7 -141.56(10) . . . . ?
C9 N1 C4 C7 21.52(14) . . . . ?
C1 N1 C4 C3 -21.85(12) . . . . ?
C9 N1 C4 C3 141.24(10) . . . . ?
C1 N1 C4 C8 96.04(11) . . . . ?
C9 N1 C4 C8 -100.87(12) . . . . ?
C2 C3 C4 N1 26.52(12) . . . . ?
C2 C3 C4 C7 146.74(11) . . . . ?
C2 C3 C4 C8 -91.04(12) . . . . ?
C1 N1 C9 C14 -108.97(12) . . . . ?
C4 N1 C9 C14 89.49(13) . . . . ?
C1 N1 C9 C10 69.84(14) . . . . ?
C4 N1 C9 C10 -91.70(13) . . . . ?
C14 C9 C10 C11 0.23(16) . . . . ?
N1 C9 C10 C11 -178.59(10) . . . . ?
C14 C9 C10 C15 -179.24(10) . . . . ?
N1 C9 C10 C15 1.95(16) . . . . ?
C9 C10 C11 C12 -0.90(17) . . . . ?
C15 C10 C11 C12 178.59(11) . . . . ?
C10 C11 C12 C13 0.55(18) . . . . ?
C11 C12 C13 C14 0.50(18) . . . . ?
C12 C13 C14 C9 -1.15(17) . . . . ?
C12 C13 C14 C18 178.26(11) . . . . ?
C10 C9 C14 C13 0.77(16) . . . . ?
N1 C9 C14 C13 179.56(10) . . . . ?
C10 C9 C14 C18 -178.60(10) . . . . ?
N1 C9 C14 C18 0.19(16) . . . . ?
C11 C10 C15 C17 72.77(14) . . . . ?
C9 C10 C15 C17 -107.77(13) . . . . ?
C11 C10 C15 C16 -50.52(14) . . . . ?
C9 C10 C15 C16 128.94(12) . . . . ?
C13 C14 C18 C19 66.32(14) . . . . ?
C9 C14 C18 C19 -114.31(12) . . . . ?
C13 C14 C18 C20 -56.09(14) . . . . ?
C9 C14 C18 C20 123.29(12) . . . . ?

_refine_diff_density_max         0.327
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.039



