# 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 2020

####################################################################### 
# 
# 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_pd20
_database_code_depnum_ccdc_archive 'CCDC 1975762'
loop_
_audit_author_name
_audit_author_address
'Sergey Belyakov'
;Latvian Institute of Organic Synthesis
Latvia
;
_audit_update_record             
;
2020-01-06 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;
_audit_creation_date             2019-07-26
_audit_creation_method           
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I, C23 H34 N3 Si'
_chemical_formula_sum            'C23 H34 I N3 Si'
_chemical_formula_weight         507.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C184 H264 I8 N24 Si8 '
_chemical_oxdiff_usercomment     'from Pavel'
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'
I I -0.4742 1.8119 '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'

_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        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   19.4926(7)
_cell_length_b                   9.8565(4)
_cell_length_c                   25.4939(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.680(4)
_cell_angle_gamma                90
_cell_volume                     4778.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13905
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      33.7730
_cell_measurement_theta_min      3.2690
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.796
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_T_max  0.92409
_exptl_absorpt_correction_T_min  0.73780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            27563
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.480
_diffrn_reflns_theta_min         1.640
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  80.00   0.50   15.00    --   11.72  19.00 -83.00  124
  2  ω     31.00  60.00   0.50   15.00    --  -12.50  57.00-180.00   58
  3  ω     -9.00  33.00   0.50   15.00    --   11.72  77.00 -30.00   84
  4  ω     46.00  79.00   0.50   15.00    --   11.72 178.00 120.00   66
  5  ω    -64.00   5.00   0.50   15.00    --   11.72 -19.00 109.00  138
  6  ω    -38.00  10.00   0.50   15.00    --  -12.50 -77.00 120.00   96
  7  ω     41.00  84.00   0.50   15.00    --   11.72-178.00  30.00   86
  8  ω    -16.00   9.00   0.50   15.00    --  -12.50 -99.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0322009000
_diffrn_orient_matrix_UB_12      0.0181721000
_diffrn_orient_matrix_UB_13      -0.0175335000
_diffrn_orient_matrix_UB_21      -0.0162489000
_diffrn_orient_matrix_UB_22      0.0040241000
_diffrn_orient_matrix_UB_23      0.0222707000
_diffrn_orient_matrix_UB_31      0.0094013000
_diffrn_orient_matrix_UB_32      0.0694767000
_diffrn_orient_matrix_UB_33      0.0032944000
_diffrn_oxdiff_digest_frames     
;
014074540c2121712a29d93ddea263da60000251cb1
;
_diffrn_oxdiff_digest_hkl        
;
01e34d38cd9b497ec7732c4d2844f64a5a10f4
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5892
_reflns_number_total             7979
_reflns_odcompleteness_completeness 99.6
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.0
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.417
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         7979
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0481P)²+2.5292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.1050
_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.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C21(H21A,H21B), C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C9(H9), C1(H1), C4(H4), C7(H7), C8(H8), C2(H2)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C16(H16A,H16B,H16C), C19(H19A,H19B,
 H19C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.425504(8) 0.601762(17) 0.115687(7) 0.04468(7) Uani 1 1 d . . .
Si24 Si 0.60615(3) 0.60848(6) 0.45284(3) 0.03388(13) Uani 1 1 d . . .
N10 N 0.72339(8) 0.43260(16) 0.29438(6) 0.0252(3) Uani 1 1 d . . .
N15 N 0.85253(10) 0.11276(16) 0.42184(8) 0.0315(4) Uani 1 1 d . . .
N18 N 0.60903(10) 0.79957(19) 0.18346(8) 0.0371(4) Uani 1 1 d . . .
C11 C 0.71926(10) 0.52195(19) 0.25170(7) 0.0264(4) Uani 1 1 d . . .
C12 C 0.77165(10) 0.5134(2) 0.22057(7) 0.0284(4) Uani 1 1 d . . .
C14 C 0.78110(9) 0.34968(19) 0.31233(7) 0.0247(3) Uani 1 1 d . . .
C5 C 0.66518(11) 0.61652(19) 0.23867(8) 0.0290(4) Uani 1 1 d . . .
H5 H 0.6322 0.6228 0.2599 0.035 Uiso 1 1 calc R . .
C13 C 0.83470(10) 0.3460(2) 0.28197(8) 0.0272(4) Uani 1 1 d . . .
C9 C 0.82771(11) 0.4251(2) 0.23598(8) 0.0300(4) Uani 1 1 d . . .
H9 H 0.8613 0.4186 0.2152 0.036 Uiso 1 1 calc R . .
C3 C 0.84617(10) 0.18600(19) 0.37628(8) 0.0267(4) Uani 1 1 d . . .
C1 C 0.89255(10) 0.2574(2) 0.30020(8) 0.0310(4) Uani 1 1 d . . .
H1 H 0.9275 0.2526 0.2806 0.037 Uiso 1 1 calc R . .
C4 C 0.78762(10) 0.27118(19) 0.35847(8) 0.0271(4) Uani 1 1 d . . .
H4 H 0.7526 0.2750 0.3780 0.033 Uiso 1 1 calc R . .
C6 C 0.65946(11) 0.7027(2) 0.19397(8) 0.0309(4) Uani 1 1 d . . .
C22 C 0.66733(10) 0.5219(2) 0.36697(8) 0.0293(4) Uani 1 1 d . . .
H22A H 0.6805 0.6110 0.3564 0.035 Uiso 1 1 calc R . .
H22B H 0.7037 0.4914 0.3970 0.035 Uiso 1 1 calc R . .
C7 C 0.70940(12) 0.6867(2) 0.16079(8) 0.0344(4) Uani 1 1 d . . .
H7 H 0.7048 0.7383 0.1297 0.041 Uiso 1 1 calc R . .
C8 C 0.76326(12) 0.5974(2) 0.17408(8) 0.0332(4) Uani 1 1 d . . .
H8 H 0.7956 0.5907 0.1523 0.040 Uiso 1 1 calc R . .
C21 C 0.66265(10) 0.4237(2) 0.32002(8) 0.0274(4) Uani 1 1 d . . .
H21A H 0.6593 0.3318 0.3328 0.033 Uiso 1 1 calc R . .
H21B H 0.6200 0.4425 0.2933 0.033 Uiso 1 1 calc R . .
C17 C 0.79801(13) 0.1150(2) 0.45263(10) 0.0363(5) Uani 1 1 d . . .
H17A H 0.7896 0.2070 0.4620 0.054 Uiso 1 1 calc R . .
H17B H 0.8129 0.0625 0.4848 0.054 Uiso 1 1 calc R . .
H17C H 0.7555 0.0772 0.4314 0.054 Uiso 1 1 calc R . .
C2 C 0.89913(10) 0.1794(2) 0.34502(8) 0.0307(4) Uani 1 1 d . . .
H2 H 0.9377 0.1222 0.3554 0.037 Uiso 1 1 calc R . .
C23 C 0.59761(11) 0.5319(2) 0.38466(8) 0.0322(4) Uani 1 1 d . . .
H23A H 0.5777 0.4417 0.3847 0.039 Uiso 1 1 calc R . .
H23B H 0.5652 0.5861 0.3587 0.039 Uiso 1 1 calc R . .
C20 C 0.55973(13) 0.8156(3) 0.21804(10) 0.0412(5) Uani 1 1 d . . .
H20A H 0.5300 0.7370 0.2151 0.062 Uiso 1 1 calc R . .
H20B H 0.5314 0.8947 0.2074 0.062 Uiso 1 1 calc R . .
H20C H 0.5851 0.8257 0.2546 0.062 Uiso 1 1 calc R . .
C16 C 0.91083(12) 0.0194(2) 0.44143(10) 0.0398(5) Uani 1 1 d . . .
H16A H 0.8993 -0.0686 0.4258 0.060 Uiso 1 1 calc R . .
H16B H 0.9189 0.0127 0.4799 0.060 Uiso 1 1 calc R . .
H16C H 0.9525 0.0527 0.4315 0.060 Uiso 1 1 calc R . .
C19 C 0.59531(15) 0.8766(2) 0.13359(10) 0.0447(6) Uani 1 1 d . . .
H19A H 0.6385 0.9148 0.1281 0.067 Uiso 1 1 calc R . .
H19B H 0.5626 0.9482 0.1356 0.067 Uiso 1 1 calc R . .
H19C H 0.5758 0.8176 0.1041 0.067 Uiso 1 1 calc R . .
C25 C 0.64786(14) 0.4778(3) 0.50264(11) 0.0523(7) Uani 1 1 d . . .
H25A H 0.6178 0.3998 0.4997 0.079 Uiso 1 1 calc R . .
H25B H 0.6549 0.5146 0.5383 0.079 Uiso 1 1 calc R . .
H25C H 0.6924 0.4517 0.4955 0.079 Uiso 1 1 calc R . .
C26 C 0.51747(14) 0.6546(4) 0.46287(11) 0.0556(7) Uani 1 1 d . . .
H26A H 0.4967 0.7210 0.4366 0.083 Uiso 1 1 calc R . .
H26B H 0.5216 0.6914 0.4983 0.083 Uiso 1 1 calc R . .
H26C H 0.4883 0.5751 0.4589 0.083 Uiso 1 1 calc R . .
C27 C 0.66285(19) 0.7617(3) 0.45872(14) 0.0626(8) Uani 1 1 d . . .
H27A H 0.7078 0.7374 0.4519 0.094 Uiso 1 1 calc R . .
H27B H 0.6691 0.7985 0.4943 0.094 Uiso 1 1 calc R . .
H27C H 0.6410 0.8283 0.4329 0.094 Uiso 1 1 calc R . .


_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
Si24 C27 1.858(3) . ?
Si24 C26 1.858(2) . ?
Si24 C25 1.865(3) . ?
Si24 C23 1.869(2) . ?
N10 C14 1.385(3) . ?
N10 C11 1.388(2) . ?
N10 C21 1.475(2) . ?
N15 C3 1.350(3) . ?
N15 C17 1.453(3) . ?
N15 C16 1.462(3) . ?
N18 C6 1.354(3) . ?
N18 C20 1.448(3) . ?
N18 C19 1.454(3) . ?
C11 C5 1.392(3) . ?
C11 C12 1.427(3) . ?
C12 C9 1.385(3) . ?
C12 C8 1.425(3) . ?
C14 C4 1.390(3) . ?
C14 C13 1.431(2) . ?
C5 C6 1.406(3) . ?
C5 H5 0.9300 . ?
C13 C9 1.389(3) . ?
C13 C1 1.421(3) . ?
C9 H9 0.9300 . ?
C3 C4 1.409(3) . ?
C3 C2 1.437(3) . ?
C1 C2 1.360(3) . ?
C1 H1 0.9300 . ?
C4 H4 0.9300 . ?
C6 C7 1.432(3) . ?
C22 C21 1.526(3) . ?
C22 C23 1.526(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C7 C8 1.355(3) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C2 H2 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C20 H20A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C27 Si24 C26 110.18(16) . . ?
C27 Si24 C25 110.10(15) . . ?
C26 Si24 C25 110.78(12) . . ?
C27 Si24 C23 109.48(13) . . ?
C26 Si24 C23 109.34(12) . . ?
C25 Si24 C23 106.90(12) . . ?
C14 N10 C11 122.46(15) . . ?
C14 N10 C21 119.43(16) . . ?
C11 N10 C21 118.08(16) . . ?
C3 N15 C17 121.09(17) . . ?
C3 N15 C16 123.23(18) . . ?
C17 N15 C16 115.53(18) . . ?
C6 N18 C20 120.41(19) . . ?
C6 N18 C19 121.8(2) . . ?
C20 N18 C19 117.1(2) . . ?
N10 C11 C5 121.50(17) . . ?
N10 C11 C12 118.22(18) . . ?
C5 C11 C12 120.27(18) . . ?
C9 C12 C8 122.70(18) . . ?
C9 C12 C11 119.75(18) . . ?
C8 C12 C11 117.55(19) . . ?
N10 C14 C4 121.67(16) . . ?
N10 C14 C13 118.22(17) . . ?
C4 C14 C13 120.11(18) . . ?
C11 C5 C6 121.30(18) . . ?
C11 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C9 C13 C1 122.98(17) . . ?
C9 C13 C14 119.64(19) . . ?
C1 C13 C14 117.37(18) . . ?
C12 C9 C13 121.12(17) . . ?
C12 C9 H9 119.4 . . ?
C13 C9 H9 119.4 . . ?
N15 C3 C4 120.71(17) . . ?
N15 C3 C2 120.76(18) . . ?
C4 C3 C2 118.53(18) . . ?
C2 C1 C13 122.96(17) . . ?
C2 C1 H1 118.5 . . ?
C13 C1 H1 118.5 . . ?
C14 C4 C3 121.43(17) . . ?
C14 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
N18 C6 C5 120.76(19) . . ?
N18 C6 C7 121.28(19) . . ?
C5 C6 C7 117.95(19) . . ?
C21 C22 C23 111.65(16) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C8 C7 C6 120.94(19) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C12 121.77(19) . . ?
C7 C8 H8 119.1 . . ?
C12 C8 H8 119.1 . . ?
N10 C21 C22 113.22(15) . . ?
N10 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
N10 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
N15 C17 H17A 109.5 . . ?
N15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1 C2 C3 119.58(18) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C22 C23 Si24 113.43(14) . . ?
C22 C23 H23A 108.9 . . ?
Si24 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
Si24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
N18 C20 H20A 109.5 . . ?
N18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N15 C16 H16A 109.5 . . ?
N15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N18 C19 H19A 109.5 . . ?
N18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si24 C25 H25A 109.5 . . ?
Si24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si24 C26 H26A 109.5 . . ?
Si24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si24 C27 H27A 109.5 . . ?
Si24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
C14 N10 C11 C5 -171.64(17) . . . . ?
C21 N10 C11 C5 10.3(3) . . . . ?
C14 N10 C11 C12 9.3(3) . . . . ?
C21 N10 C11 C12 -168.71(16) . . . . ?
N10 C11 C12 C9 -5.1(3) . . . . ?
C5 C11 C12 C9 175.79(18) . . . . ?
N10 C11 C12 C8 174.56(17) . . . . ?
C5 C11 C12 C8 -4.5(3) . . . . ?
C11 N10 C14 C4 173.26(17) . . . . ?
C21 N10 C14 C4 -8.8(3) . . . . ?
C11 N10 C14 C13 -6.9(3) . . . . ?
C21 N10 C14 C13 171.12(16) . . . . ?
N10 C11 C5 C6 -177.15(17) . . . . ?
C12 C11 C5 C6 1.9(3) . . . . ?
N10 C14 C13 C9 0.2(3) . . . . ?
C4 C14 C13 C9 -179.89(17) . . . . ?
N10 C14 C13 C1 -178.28(16) . . . . ?
C4 C14 C13 C1 1.6(3) . . . . ?
C8 C12 C9 C13 179.11(18) . . . . ?
C11 C12 C9 C13 -1.2(3) . . . . ?
C1 C13 C9 C12 -177.90(18) . . . . ?
C14 C13 C9 C12 3.7(3) . . . . ?
C17 N15 C3 C4 2.6(3) . . . . ?
C16 N15 C3 C4 177.95(19) . . . . ?
C17 N15 C3 C2 -177.74(18) . . . . ?
C16 N15 C3 C2 -2.4(3) . . . . ?
C9 C13 C1 C2 -179.55(19) . . . . ?
C14 C13 C1 C2 -1.1(3) . . . . ?
N10 C14 C4 C3 179.41(17) . . . . ?
C13 C14 C4 C3 -0.5(3) . . . . ?
N15 C3 C4 C14 178.47(17) . . . . ?
C2 C3 C4 C14 -1.2(3) . . . . ?
C20 N18 C6 C5 -0.3(3) . . . . ?
C19 N18 C6 C5 -170.9(2) . . . . ?
C20 N18 C6 C7 -178.97(19) . . . . ?
C19 N18 C6 C7 10.5(3) . . . . ?
C11 C5 C6 N18 -176.21(18) . . . . ?
C11 C5 C6 C7 2.5(3) . . . . ?
N18 C6 C7 C8 174.4(2) . . . . ?
C5 C6 C7 C8 -4.3(3) . . . . ?
C6 C7 C8 C12 1.6(3) . . . . ?
C9 C12 C8 C7 -177.54(19) . . . . ?
C11 C12 C8 C7 2.8(3) . . . . ?
C14 N10 C21 C22 91.2(2) . . . . ?
C11 N10 C21 C22 -90.7(2) . . . . ?
C23 C22 C21 N10 167.83(17) . . . . ?
C13 C1 C2 C3 -0.6(3) . . . . ?
N15 C3 C2 C1 -177.96(19) . . . . ?
C4 C3 C2 C1 1.7(3) . . . . ?
C21 C22 C23 Si24 163.28(15) . . . . ?
C27 Si24 C23 C22 45.3(2) . . . . ?
C26 Si24 C23 C22 166.06(17) . . . . ?
C25 Si24 C23 C22 -73.97(18) . . . . ?

# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
_shelx_title                     ' pd20_a.res in I2/a'
_shelx_refln_list_code           4
_shelx_F_calc_maximum            555.93
_reflns_d_resolution_high        0.6442

_shelx_F_squared_multiplier      1.000
