# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_20181011kds
_database_code_depnum_ccdc_archive 'CCDC 1879320'
_audit_update_record             
;
2018-11-16 deposited with the CCDC.
2019-01-28 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H36 N2 O2 Si'
_chemical_formula_iupac          ?
_chemical_formula_weight         460.68

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_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                   9.7904(3)
_cell_length_b                   10.7882(4)
_cell_length_c                   12.3517(4)
_cell_angle_alpha                83.8910(10)
_cell_angle_beta                 69.7230(10)
_cell_angle_gamma                84.4990(10)
_cell_volume                     1214.36(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9808
_cell_measurement_theta_min      3.8270
_cell_measurement_theta_max      68.2479
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             496

_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.5789
_exptl_absorpt_correction_T_max  0.7531

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'cu k\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'D8  Venture'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            31749
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_theta_min         3.83
_diffrn_reflns_theta_max         68.30
_diffrn_reflns_theta_full        68.30
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;
;

_reflns_number_total             4415
_reflns_number_gt                4272
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0930
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_number_reflns         4415
_refine_ls_number_parameters     306
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+0.6308P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si Si1 0.41239(4) 0.75134(3) 0.32506(3) 0.01951(11) Uani d . . . 1 . .
O O1 0.79029(10) 0.92526(8) 0.17154(8) 0.0214(2) Uani d . . . 1 . .
O O2 0.78810(13) 0.46549(10) 0.30004(9) 0.0348(3) Uani d . . . 1 . .
N N1 0.84063(11) 0.74968(10) 0.33495(9) 0.0190(2) Uani d . . . 1 . .
N N2 0.79436(15) 0.20519(12) 0.27453(11) 0.0334(3) Uani d . . . 1 . .
C C1 0.32168(19) 0.7719(3) -0.02524(16) 0.0662(7) Uani d . . . 1 . .
H H1 0.305219 0.776106 -0.096984 0.079 Uiso calc U . R 1 . .
C C2 0.34392(19) 0.6578(3) 0.02977(17) 0.0606(7) Uani d . . . 1 . .
H H2 0.343843 0.583266 -0.004883 0.073 Uiso calc U . R 1 . .
C C3 0.36654(16) 0.65040(18) 0.13577(15) 0.0387(4) Uani d . . . 1 . .
H H3 0.379847 0.570973 0.173344 0.046 Uiso calc U . R 1 . .
C C4 0.36981(14) 0.75896(14) 0.18725(12) 0.0262(3) Uani d . . . 1 . .
H H4 0.770(2) 0.390(2) 0.2960(18) 0.049(6) Uiso d . . . 1 . .
C C5 0.61519(13) 0.77918(11) 0.28215(11) 0.0179(3) Uani d . . . 1 . .
C C6 0.68395(13) 0.72369(12) 0.37365(11) 0.0186(3) Uani d . . . 1 . .
H H6 0.675805 0.631168 0.383856 0.022 Uiso calc U . R 1 . .
C C7 0.91342(14) 0.68269(13) 0.41119(12) 0.0233(3) Uani d . . . 1 . .
H H7A 1.014761 0.708442 0.386727 0.028 Uiso calc U . R 1 . .
H H7B 0.918002 0.591971 0.402914 0.028 Uiso calc U . R 1 . .
C C8 0.83689(14) 0.70661(12) 0.53661(11) 0.0209(3) Uani d . . . 1 . .
C C9 0.91043(15) 0.68074(13) 0.61591(12) 0.0252(3) Uani d . . . 1 . .
H H9 1.010505 0.652311 0.589583 0.03 Uiso calc U . R 1 . .
C C10 0.83941(16) 0.69599(13) 0.73257(13) 0.0278(3) Uani d . . . 1 . .
H H10 0.890797 0.678279 0.785623 0.033 Uiso calc U . R 1 . .
C C11 0.37059(17) 0.59431(14) 0.40344(14) 0.0326(3) Uani d . . . 1 . .
H H11A 0.374347 0.594637 0.481666 0.049 Uiso calc U . R 1 . .
H H11B 0.44265 0.531134 0.361473 0.049 Uiso calc U . R 1 . .
H H11C 0.272838 0.574707 0.408321 0.049 Uiso calc U . R 1 . .
C C12 0.29635(15) 0.87806(14) 0.41304(13) 0.0296(3) Uani d . . . 1 . .
H H12A 0.320191 0.879895 0.483622 0.044 Uiso calc U . R 1 . .
H H12B 0.193201 0.861918 0.433911 0.044 Uiso calc U . R 1 . .
H H12C 0.314907 0.958729 0.367663 0.044 Uiso calc U . R 1 . .
C C13 0.70527(14) 0.73316(12) 0.16061(11) 0.0200(3) Uani d . . . 1 . .
H H13 0.655735 0.772054 0.105676 0.024 Uiso calc U . R 1 . .
C C14 0.84348(14) 0.80188(12) 0.13514(11) 0.0207(3) Uani d . . . 1 . .
C C15 0.64347(14) 0.91851(12) 0.25236(11) 0.0204(3) Uani d . . . 1 . .
H H15A 0.572973 0.960995 0.217188 0.025 Uiso calc U . R 1 . .
H H15B 0.63306 0.959367 0.323117 0.025 Uiso calc U . R 1 . .
C C16 0.92718(14) 0.73497(12) 0.21183(11) 0.0208(3) Uani d . . . 1 . .
H H16 1.018636 0.779157 0.193928 0.025 Uiso calc U . R 1 . .
C C17 0.97358(15) 0.59969(13) 0.17699(12) 0.0260(3) Uani d . . . 1 . .
H H17A 1.043238 0.603215 0.096593 0.031 Uiso calc U . R 1 . .
H H17B 1.026144 0.557513 0.227593 0.031 Uiso calc U . R 1 . .
C C18 0.85012(16) 0.51999(13) 0.18390(12) 0.0274(3) Uani d . . . 1 . .
H H18 0.89351 0.450224 0.132741 0.033 Uiso calc U . R 1 . .
C C19 0.73536(15) 0.59373(13) 0.13990(12) 0.0253(3) Uani d . . . 1 . .
H H19A 0.642227 0.552743 0.176379 0.03 Uiso calc U . R 1 . .
H H19B 0.765726 0.586235 0.055504 0.03 Uiso calc U . R 1 . .
C C20 0.69294(16) 0.73723(14) 0.77182(12) 0.0292(3) Uani d . . . 1 . .
H H20 0.643646 0.747817 0.851687 0.035 Uiso calc U . R 1 . .
C C21 0.61926(15) 0.76282(13) 0.69322(12) 0.0264(3) Uani d . . . 1 . .
H H21 0.519069 0.790836 0.719997 0.032 Uiso calc U . R 1 . .
C C22 0.69005(14) 0.74805(12) 0.57550(11) 0.0212(3) Uani d . . . 1 . .
C C23 0.60815(14) 0.77777(13) 0.49142(11) 0.0227(3) Uani d . . . 1 . .
H H23A 0.594863 0.869636 0.478755 0.027 Uiso calc U . R 1 . .
H H23B 0.510055 0.744933 0.526725 0.027 Uiso calc U . R 1 . .
C C24 0.93602(15) 0.81893(14) 0.00771(12) 0.0273(3) Uani d . . . 1 . .
H H24A 0.974829 0.737111 -0.021295 0.041 Uiso calc U . R 1 . .
H H24B 1.017019 0.870492 -0.001405 0.041 Uiso calc U . R 1 . .
H H24C 0.875828 0.860155 -0.036271 0.041 Uiso calc U . R 1 . .
C C25 0.34780(16) 0.87379(17) 0.12882(13) 0.0354(4) Uani d . . . 1 . .
H H25 0.349621 0.949129 0.161596 0.042 Uiso calc U . R 1 . .
C C26 0.32346(18) 0.8796(2) 0.02427(15) 0.0548(6) Uani d . . . 1 . .
H H26 0.307931 0.958485 -0.013325 0.066 Uiso calc U . R 1 . .
C C27 0.97498(17) 0.02592(14) 0.30761(14) 0.0330(3) Uani d . . . 1 . .
H H27A 1.054756 0.012013 0.234822 0.049 Uiso calc U . R 1 . .
H H27B 0.923107 -0.050683 0.336537 0.049 Uiso calc U . R 1 . .
H H27C 1.014872 0.048654 0.364904 0.049 Uiso calc U . R 1 . .
C C28 0.87456(16) 0.12631(13) 0.28771(12) 0.0268(3) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 C11 . 1.8665(15) ?
Si1 C12 . 1.8717(15) ?
Si1 C4 . 1.8798(14) ?
Si1 C5 . 1.9142(13) ?
O1 C14 . 1.4413(15) ?
O1 C15 . 1.4415(15) ?
O2 C18 . 1.4344(18) ?
O2 H4 . 0.86(2) ?
N1 C7 . 1.4623(16) ?
N1 C16 . 1.4793(16) ?
N1 C6 . 1.4853(16) ?
N2 C28 . 1.139(2) ?
C1 C26 . 1.374(4) ?
C1 C2 . 1.378(4) ?
C1 H1 . 0.95 ?
C2 C3 . 1.395(3) ?
C2 H2 . 0.95 ?
C3 C4 . 1.399(2) ?
C3 H3 . 0.95 ?
C4 C25 . 1.403(2) ?
C5 C15 . 1.5371(17) ?
C5 C6 . 1.5476(17) ?
C5 C13 . 1.5604(17) ?
C6 C23 . 1.5351(17) ?
C6 H6 . 1.0 ?
C7 C8 . 1.5070(18) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C22 . 1.3933(19) ?
C8 C9 . 1.3957(19) ?
C9 C10 . 1.386(2) ?
C9 H9 . 0.95 ?
C10 C20 . 1.390(2) ?
C10 H10 . 0.95 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 C14 . 1.5255(18) ?
C13 C19 . 1.5362(18) ?
C13 H13 . 1.0 ?
C14 C24 . 1.5212(18) ?
C14 C16 . 1.5391(18) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 C17 . 1.5468(18) ?
C16 H16 . 1.0 ?
C17 C18 . 1.523(2) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C18 C19 . 1.533(2) ?
C18 H18 . 1.0 ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
C20 C21 . 1.389(2) ?
C20 H20 . 0.95 ?
C21 C22 . 1.3963(19) ?
C21 H21 . 0.95 ?
C22 C23 . 1.5103(18) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 C26 . 1.386(2) ?
C25 H25 . 0.95 ?
C26 H26 . 0.95 ?
C27 C28 . 1.451(2) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 Si1 C12 . . 111.12(7) ?
C11 Si1 C4 . . 108.88(7) ?
C12 Si1 C4 . . 107.40(6) ?
C11 Si1 C5 . . 111.35(6) ?
C12 Si1 C5 . . 110.92(6) ?
C4 Si1 C5 . . 106.98(6) ?
C14 O1 C15 . . 108.36(9) ?
C18 O2 H4 . . 107.6(14) ?
C7 N1 C16 . . 111.17(10) ?
C7 N1 C6 . . 111.63(10) ?
C16 N1 C6 . . 116.94(10) ?
C26 C1 C2 . . 119.62(17) ?
C26 C1 H1 . . 120.2 ?
C2 C1 H1 . . 120.2 ?
C1 C2 C3 . . 120.7(2) ?
C1 C2 H2 . . 119.6 ?
C3 C2 H2 . . 119.6 ?
C2 C3 C4 . . 120.58(19) ?
C2 C3 H3 . . 119.7 ?
C4 C3 H3 . . 119.7 ?
C3 C4 C25 . . 117.40(14) ?
C3 C4 Si1 . . 121.23(12) ?
C25 C4 Si1 . . 121.29(12) ?
C15 C5 C6 . . 110.20(10) ?
C15 C5 C13 . . 97.50(10) ?
C6 C5 C13 . . 110.80(10) ?
C15 C5 Si1 . . 111.74(8) ?
C6 C5 Si1 . . 113.62(8) ?
C13 C5 Si1 . . 111.89(8) ?
N1 C6 C23 . . 107.73(10) ?
N1 C6 C5 . . 110.58(10) ?
C23 C6 C5 . . 112.31(10) ?
N1 C6 H6 . . 108.7 ?
C23 C6 H6 . . 108.7 ?
C5 C6 H6 . . 108.7 ?
N1 C7 C8 . . 112.76(10) ?
N1 C7 H7A . . 109.0 ?
C8 C7 H7A . . 109.0 ?
N1 C7 H7B . . 109.0 ?
C8 C7 H7B . . 109.0 ?
H7A C7 H7B . . 107.8 ?
C22 C8 C9 . . 119.44(12) ?
C22 C8 C7 . . 120.30(12) ?
C9 C8 C7 . . 120.17(12) ?
C10 C9 C8 . . 120.88(13) ?
C10 C9 H9 . . 119.6 ?
C8 C9 H9 . . 119.6 ?
C9 C10 C20 . . 119.91(13) ?
C9 C10 H10 . . 120.0 ?
C20 C10 H10 . . 120.0 ?
Si1 C11 H11A . . 109.5 ?
Si1 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
Si1 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
Si1 C12 H12A . . 109.5 ?
Si1 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
Si1 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C14 C13 C19 . . 113.44(11) ?
C14 C13 C5 . . 99.52(10) ?
C19 C13 C5 . . 122.04(11) ?
C14 C13 H13 . . 106.9 ?
C19 C13 H13 . . 106.9 ?
C5 C13 H13 . . 106.9 ?
O1 C14 C24 . . 106.35(10) ?
O1 C14 C13 . . 104.08(10) ?
C24 C14 C13 . . 114.94(11) ?
O1 C14 C16 . . 110.16(10) ?
C24 C14 C16 . . 113.66(11) ?
C13 C14 C16 . . 107.20(10) ?
O1 C15 C5 . . 106.85(10) ?
O1 C15 H15A . . 110.4 ?
C5 C15 H15A . . 110.4 ?
O1 C15 H15B . . 110.4 ?
C5 C15 H15B . . 110.4 ?
H15A C15 H15B . . 108.6 ?
N1 C16 C14 . . 109.38(10) ?
N1 C16 C17 . . 116.57(11) ?
C14 C16 C17 . . 109.24(11) ?
N1 C16 H16 . . 107.1 ?
C14 C16 H16 . . 107.1 ?
C17 C16 H16 . . 107.1 ?
C18 C17 C16 . . 115.67(11) ?
C18 C17 H17A . . 108.4 ?
C16 C17 H17A . . 108.4 ?
C18 C17 H17B . . 108.4 ?
C16 C17 H17B . . 108.4 ?
H17A C17 H17B . . 107.4 ?
O2 C18 C17 . . 109.37(12) ?
O2 C18 C19 . . 112.37(12) ?
C17 C18 C19 . . 112.12(11) ?
O2 C18 H18 . . 107.6 ?
C17 C18 H18 . . 107.6 ?
C19 C18 H18 . . 107.6 ?
C18 C19 C13 . . 117.70(11) ?
C18 C19 H19A . . 107.9 ?
C13 C19 H19A . . 107.9 ?
C18 C19 H19B . . 107.9 ?
C13 C19 H19B . . 107.9 ?
H19A C19 H19B . . 107.2 ?
C21 C20 C10 . . 119.39(13) ?
C21 C20 H20 . . 120.3 ?
C10 C20 H20 . . 120.3 ?
C20 C21 C22 . . 121.08(13) ?
C20 C21 H21 . . 119.5 ?
C22 C21 H21 . . 119.5 ?
C8 C22 C21 . . 119.30(12) ?
C8 C22 C23 . . 120.54(12) ?
C21 C22 C23 . . 120.16(12) ?
C22 C23 C6 . . 114.14(11) ?
C22 C23 H23A . . 108.7 ?
C6 C23 H23A . . 108.7 ?
C22 C23 H23B . . 108.7 ?
C6 C23 H23B . . 108.7 ?
H23A C23 H23B . . 107.6 ?
C14 C24 H24A . . 109.5 ?
C14 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C14 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C26 C25 C4 . . 121.38(18) ?
C26 C25 H25 . . 119.3 ?
C4 C25 H25 . . 119.3 ?
C1 C26 C25 . . 120.3(2) ?
C1 C26 H26 . . 119.8 ?
C25 C26 H26 . . 119.8 ?
C28 C27 H27A . . 109.5 ?
C28 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C28 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
N2 C28 C27 . . 178.57(16) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C26 C1 C2 C3 . . . . 0.7(3) ?
C1 C2 C3 C4 . . . . -1.2(3) ?
C2 C3 C4 C25 . . . . 0.8(2) ?
C2 C3 C4 Si1 . . . . -175.92(12) ?
C11 Si1 C4 C3 . . . . -23.03(14) ?
C12 Si1 C4 C3 . . . . -143.44(12) ?
C5 Si1 C4 C3 . . . . 97.41(12) ?
C11 Si1 C4 C25 . . . . 160.42(11) ?
C12 Si1 C4 C25 . . . . 40.01(13) ?
C5 Si1 C4 C25 . . . . -79.13(12) ?
C7 N1 C6 C23 . . . . 65.43(13) ?
C16 N1 C6 C23 . . . . -164.97(10) ?
C7 N1 C6 C5 . . . . -171.49(10) ?
C16 N1 C6 C5 . . . . -41.90(14) ?
C15 C5 C6 N1 . . . . -53.30(13) ?
C13 C5 C6 N1 . . . . 53.47(13) ?
Si1 C5 C6 N1 . . . . -179.57(8) ?
C15 C5 C6 C23 . . . . 67.07(13) ?
C13 C5 C6 C23 . . . . 173.84(10) ?
Si1 C5 C6 C23 . . . . -59.20(12) ?
C16 N1 C7 C8 . . . . 173.83(10) ?
C6 N1 C7 C8 . . . . -53.61(14) ?
N1 C7 C8 C22 . . . . 21.86(17) ?
N1 C7 C8 C9 . . . . -161.72(12) ?
C22 C8 C9 C10 . . . . -0.1(2) ?
C7 C8 C9 C10 . . . . -176.58(13) ?
C8 C9 C10 C20 . . . . 0.2(2) ?
C15 C5 C13 C14 . . . . 46.17(11) ?
C6 C5 C13 C14 . . . . -68.82(12) ?
Si1 C5 C13 C14 . . . . 163.26(8) ?
C15 C5 C13 C19 . . . . 171.67(11) ?
C6 C5 C13 C19 . . . . 56.68(15) ?
Si1 C5 C13 C19 . . . . -71.23(13) ?
C15 O1 C14 C24 . . . . 143.00(11) ?
C15 O1 C14 C13 . . . . 21.23(12) ?
C15 O1 C14 C16 . . . . -93.40(11) ?
C19 C13 C14 O1 . . . . -174.12(10) ?
C5 C13 C14 O1 . . . . -42.89(11) ?
C19 C13 C14 C24 . . . . 69.99(15) ?
C5 C13 C14 C24 . . . . -158.78(11) ?
C19 C13 C14 C16 . . . . -57.40(14) ?
C5 C13 C14 C16 . . . . 73.83(11) ?
C14 O1 C15 C5 . . . . 9.80(13) ?
C6 C5 C15 O1 . . . . 80.13(12) ?
C13 C5 C15 O1 . . . . -35.34(11) ?
Si1 C5 C15 O1 . . . . -152.55(8) ?
C7 N1 C16 C14 . . . . 177.49(10) ?
C6 N1 C16 C14 . . . . 47.68(14) ?
C7 N1 C16 C17 . . . . 52.98(14) ?
C6 N1 C16 C17 . . . . -76.83(14) ?
O1 C14 C16 N1 . . . . 47.29(13) ?
C24 C14 C16 N1 . . . . 166.52(11) ?
C13 C14 C16 N1 . . . . -65.35(13) ?
O1 C14 C16 C17 . . . . 175.97(10) ?
C24 C14 C16 C17 . . . . -64.80(14) ?
C13 C14 C16 C17 . . . . 63.33(13) ?
N1 C16 C17 C18 . . . . 67.14(15) ?
C14 C16 C17 C18 . . . . -57.45(15) ?
C16 C17 C18 O2 . . . . -84.70(14) ?
C16 C17 C18 C19 . . . . 40.63(16) ?
O2 C18 C19 C13 . . . . 90.20(14) ?
C17 C18 C19 C13 . . . . -33.47(17) ?
C14 C13 C19 C18 . . . . 43.83(16) ?
C5 C13 C19 C18 . . . . -75.12(16) ?
C9 C10 C20 C21 . . . . 0.0(2) ?
C10 C20 C21 C22 . . . . -0.1(2) ?
C9 C8 C22 C21 . . . . -0.04(19) ?
C7 C8 C22 C21 . . . . 176.41(12) ?
C9 C8 C22 C23 . . . . 179.48(12) ?
C7 C8 C22 C23 . . . . -4.08(19) ?
C20 C21 C22 C8 . . . . 0.2(2) ?
C20 C21 C22 C23 . . . . -179.34(13) ?
C8 C22 C23 C6 . . . . 16.75(17) ?
C21 C22 C23 C6 . . . . -163.73(12) ?
N1 C6 C23 C22 . . . . -45.61(14) ?
C5 C6 C23 C22 . . . . -167.62(11) ?
C3 C4 C25 C26 . . . . 0.1(2) ?
Si1 C4 C25 C26 . . . . 176.80(12) ?
C2 C1 C26 C25 . . . . 0.2(3) ?
C4 C25 C26 C1 . . . . -0.6(2) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O2 H4 N2 . 0.86(2) 2.02(2) 2.8514(17) 163.(2) ?
C6 H6 O2 . 1.0 2.17 2.9962(17) 139.0 ?
C7 H7B O2 . 0.99 2.63 3.3592(18) 130.6 ?
C27 H27B N1 1_545 0.98 2.38 3.3098(18) 159.1 ?



####################################################################### 
# 
# 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_mo_d8v17709_0m
_database_code_depnum_ccdc_archive 'CCDC 1879321'
_audit_update_record             
;
2018-11-16 deposited with the CCDC.
2019-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H31 N O4 Si'
_chemical_formula_weight         461.62

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'

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

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

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

_cell_length_a                   9.9601(4)
_cell_length_b                   10.6766(3)
_cell_length_c                   11.8691(4)
_cell_angle_alpha                74.3930(10)
_cell_angle_beta                 85.5710(10)
_cell_angle_gamma                88.9580(10)
_cell_volume                     1211.99(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8368
_cell_measurement_theta_min      4.567
_cell_measurement_theta_max      54.958

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.130
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6771
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20365
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.980
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4491
_reflns_number_gt                3658
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0973P)²+0.5223P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4491
_refine_ls_number_parameters     304
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1781
_refine_ls_wR_factor_gt          0.1647
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.013
_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 0.44381(7) 0.15923(6) 0.75132(6) 0.0527(2) Uani 1 1 d . . . . .
N1 N 0.29509(19) 0.32165(17) 0.41911(16) 0.0485(5) Uani 1 1 d . . . . .
O1 O 0.2535(2) 0.4068(2) 0.22829(16) 0.0766(6) Uani 1 1 d . . . . .
O2 O 0.1767(2) -0.01777(18) 0.45018(17) 0.0704(5) Uani 1 1 d . . . . .
O3 O 0.16587(18) 0.42062(15) 0.59961(16) 0.0601(5) Uani 1 1 d . . . . .
O4 O 0.1157(7) 0.6310(5) 0.1115(6) 0.207(2) Uani 1 1 d . . . . .
H4 H 0.1702 0.5713 0.1241 0.311 Uiso 1 1 calc R U . . .
C1 C 0.5675(3) 0.2984(2) 0.3546(2) 0.0552(6) Uani 1 1 d . . . . .
C2 C 0.7039(3) 0.2850(3) 0.3193(3) 0.0696(7) Uani 1 1 d . . . . .
H2 H 0.7644 0.2512 0.3755 0.083 Uiso 1 1 calc R U . . .
C3 C 0.7485(4) 0.3210(3) 0.2032(3) 0.0871(10) Uani 1 1 d . . . . .
H3 H 0.8390 0.3118 0.1811 0.105 Uiso 1 1 calc R U . . .
C4 C 0.6589(4) 0.3714(4) 0.1180(3) 0.0952(11) Uani 1 1 d . . . . .
H4A H 0.6896 0.3948 0.0391 0.114 Uiso 1 1 calc R U . . .
C5 C 0.5268(4) 0.3866(3) 0.1497(3) 0.0806(9) Uani 1 1 d . . . . .
H5 H 0.4675 0.4208 0.0924 0.097 Uiso 1 1 calc R U . . .
C6 C 0.4794(3) 0.3508(2) 0.2685(2) 0.0588(6) Uani 1 1 d . . . . .
C7 C 0.3370(3) 0.3638(2) 0.3009(2) 0.0571(6) Uani 1 1 d . . . . .
C8 C 0.3853(2) 0.2729(2) 0.5064(2) 0.0467(5) Uani 1 1 d . . . . .
C9 C 0.5162(2) 0.2617(2) 0.4741(2) 0.0533(6) Uani 1 1 d . . . . .
H9 H 0.5754 0.2287 0.5318 0.064 Uiso 1 1 calc R U . . .
C10 C 0.1466(2) 0.3166(2) 0.4460(2) 0.0499(5) Uani 1 1 d . . . . .
H10 H 0.1066 0.3951 0.3971 0.060 Uiso 1 1 calc R U . . .
C11 C 0.0950(3) 0.1975(2) 0.4133(2) 0.0545(6) Uani 1 1 d . . . . .
H11A H -0.0026 0.1949 0.4235 0.065 Uiso 1 1 calc R U . . .
H11B H 0.1214 0.2045 0.3315 0.065 Uiso 1 1 calc R U . . .
C12 C 0.1509(2) 0.0743(2) 0.4884(2) 0.0505(6) Uani 1 1 d . . . . .
C13 C 0.1634(3) 0.0660(2) 0.6161(2) 0.0526(6) Uani 1 1 d . . . . .
H13A H 0.2385 0.0092 0.6422 0.063 Uiso 1 1 calc R U . . .
H13B H 0.0827 0.0243 0.6602 0.063 Uiso 1 1 calc R U . . .
C14 C 0.1839(2) 0.1938(2) 0.64860(19) 0.0464(5) Uani 1 1 d . . . . .
H14 H 0.1506 0.1812 0.7308 0.056 Uiso 1 1 calc R U . . .
C15 C 0.3285(2) 0.2502(2) 0.63277(19) 0.0459(5) Uani 1 1 d . . . . .
C16 C 0.2922(3) 0.3852(2) 0.6498(2) 0.0553(6) Uani 1 1 d . . . . .
H16A H 0.2843 0.3817 0.7325 0.066 Uiso 1 1 calc R U . . .
H16B H 0.3612 0.4483 0.6105 0.066 Uiso 1 1 calc R U . . .
C17 C 0.1098(2) 0.3093(2) 0.5744(2) 0.0507(6) Uani 1 1 d . . . . .
C18 C -0.0416(3) 0.3082(3) 0.6032(3) 0.0646(7) Uani 1 1 d . . . . .
H18A H -0.0603 0.3212 0.6799 0.097 Uiso 1 1 calc R U . . .
H18B H -0.0780 0.2261 0.6018 0.097 Uiso 1 1 calc R U . . .
H18C H -0.0821 0.3768 0.5462 0.097 Uiso 1 1 calc R U . . .
C19 C 0.5124(3) 0.0065(3) 0.7224(3) 0.0728(8) Uani 1 1 d . . . . .
H19A H 0.5663 -0.0373 0.7849 0.109 Uiso 1 1 calc R U . . .
H19B H 0.5670 0.0271 0.6495 0.109 Uiso 1 1 calc R U . . .
H19C H 0.4394 -0.0490 0.7179 0.109 Uiso 1 1 calc R U . . .
C20 C 0.5813(3) 0.2707(3) 0.7627(3) 0.0797(9) Uani 1 1 d . . . . .
H20A H 0.6310 0.2304 0.8292 0.120 Uiso 1 1 calc R U . . .
H20B H 0.5430 0.3507 0.7722 0.120 Uiso 1 1 calc R U . . .
H20C H 0.6407 0.2882 0.6926 0.120 Uiso 1 1 calc R U . . .
C21 C 0.3356(3) 0.1178(3) 0.8924(2) 0.0611(7) Uani 1 1 d . . . . .
C22 C 0.2658(3) 0.0009(3) 0.9315(3) 0.0778(8) Uani 1 1 d . . . . .
H22 H 0.2741 -0.0589 0.8871 0.093 Uiso 1 1 calc R U . . .
C23 C 0.1836(4) -0.0290(4) 1.0356(3) 0.0998(12) Uani 1 1 d . . . . .
H23 H 0.1380 -0.1080 1.0603 0.120 Uiso 1 1 calc R U . . .
C24 C 0.1704(5) 0.0578(6) 1.1011(3) 0.1099(14) Uani 1 1 d . . . . .
H24 H 0.1150 0.0382 1.1703 0.132 Uiso 1 1 calc R U . . .
C25 C 0.2378(5) 0.1733(5) 1.0657(3) 0.1051(13) Uani 1 1 d . . . . .
H25 H 0.2285 0.2321 1.1111 0.126 Uiso 1 1 calc R U . . .
C26 C 0.3195(4) 0.2035(3) 0.9635(3) 0.0794(9) Uani 1 1 d . . . . .
H26 H 0.3652 0.2825 0.9409 0.095 Uiso 1 1 calc R U . . .
C27 C -0.0056(6) 0.5840(11) 0.1069(8) 0.246(5) Uani 1 1 d . . . . .
H27A H -0.0524 0.5646 0.1835 0.369 Uiso 1 1 calc R U . . .
H27B H 0.0033 0.5061 0.0814 0.369 Uiso 1 1 calc DR U . . .
H27C H -0.0555 0.6474 0.0527 0.369 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 C19 1.862(3) . ?
Si1 C20 1.867(3) . ?
Si1 C21 1.871(3) . ?
Si1 C15 1.928(2) . ?
N1 C7 1.386(3) . ?
N1 C8 1.410(3) . ?
N1 C10 1.488(3) . ?
O1 C7 1.236(3) . ?
O2 C12 1.204(3) . ?
O3 C17 1.433(3) . ?
O3 C16 1.435(3) . ?
O4 C27 1.327(8) . ?
O4 H4 0.8200 . ?
C1 C6 1.393(4) . ?
C1 C2 1.406(4) . ?
C1 C9 1.422(3) . ?
C2 C3 1.368(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.404(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.454(4) . ?
C8 C9 1.343(3) . ?
C8 C15 1.519(3) . ?
C9 H9 0.9300 . ?
C10 C17 1.521(3) . ?
C10 C11 1.533(3) . ?
C10 H10 0.9800 . ?
C11 C12 1.501(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.508(3) . ?
C13 C14 1.536(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C17 1.525(3) . ?
C14 C15 1.549(3) . ?
C14 H14 0.9800 . ?
C15 C16 1.542(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.520(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.388(4) . ?
C21 C26 1.401(4) . ?
C22 C23 1.393(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.359(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.363(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.373(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 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
C19 Si1 C20 111.50(15) . . ?
C19 Si1 C21 109.11(13) . . ?
C20 Si1 C21 108.79(14) . . ?
C19 Si1 C15 112.19(12) . . ?
C20 Si1 C15 109.23(12) . . ?
C21 Si1 C15 105.82(11) . . ?
C7 N1 C8 122.5(2) . . ?
C7 N1 C10 115.02(19) . . ?
C8 N1 C10 122.05(19) . . ?
C17 O3 C16 109.00(17) . . ?
C27 O4 H4 109.5 . . ?
C6 C1 C2 118.4(3) . . ?
C6 C1 C9 118.8(2) . . ?
C2 C1 C9 122.9(3) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 120.0(3) . . ?
C1 C6 C7 120.2(2) . . ?
C5 C6 C7 119.7(3) . . ?
O1 C7 N1 119.7(2) . . ?
O1 C7 C6 123.2(2) . . ?
N1 C7 C6 117.1(2) . . ?
C9 C8 N1 119.1(2) . . ?
C9 C8 C15 124.1(2) . . ?
N1 C8 C15 116.5(2) . . ?
C8 C9 C1 122.2(2) . . ?
C8 C9 H9 118.9 . . ?
C1 C9 H9 118.9 . . ?
N1 C10 C17 111.33(18) . . ?
N1 C10 C11 107.01(19) . . ?
C17 C10 C11 111.58(19) . . ?
N1 C10 H10 109.0 . . ?
C17 C10 H10 109.0 . . ?
C11 C10 H10 109.0 . . ?
C12 C11 C10 110.88(19) . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
O2 C12 C11 121.3(2) . . ?
O2 C12 C13 121.0(2) . . ?
C11 C12 C13 117.6(2) . . ?
C12 C13 C14 117.41(19) . . ?
C12 C13 H13A 108.0 . . ?
C14 C13 H13A 108.0 . . ?
C12 C13 H13B 108.0 . . ?
C14 C13 H13B 108.0 . . ?
H13A C13 H13B 107.2 . . ?
C17 C14 C13 113.87(18) . . ?
C17 C14 C15 100.30(18) . . ?
C13 C14 C15 117.93(19) . . ?
C17 C14 H14 108.1 . . ?
C13 C14 H14 108.1 . . ?
C15 C14 H14 108.1 . . ?
C8 C15 C16 106.42(18) . . ?
C8 C15 C14 110.54(17) . . ?
C16 C15 C14 97.98(18) . . ?
C8 C15 Si1 116.11(16) . . ?
C16 C15 Si1 110.12(15) . . ?
C14 C15 Si1 113.88(15) . . ?
O3 C16 C15 106.55(18) . . ?
O3 C16 H16A 110.4 . . ?
C15 C16 H16A 110.4 . . ?
O3 C16 H16B 110.4 . . ?
C15 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
O3 C17 C18 108.7(2) . . ?
O3 C17 C10 108.42(19) . . ?
C18 C17 C10 112.3(2) . . ?
O3 C17 C14 104.57(18) . . ?
C18 C17 C14 114.5(2) . . ?
C10 C17 C14 107.91(19) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 116.5(3) . . ?
C22 C21 Si1 121.6(2) . . ?
C26 C21 Si1 121.9(2) . . ?
C21 C22 C23 121.6(3) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C24 C23 C22 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.3(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 120.4(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 121.5(4) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
O4 C27 H27A 109.5 . . ?
O4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O4 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
C6 C1 C2 C3 -0.8(4) . . . . ?
C9 C1 C2 C3 179.7(3) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C2 C1 C6 C5 1.2(4) . . . . ?
C9 C1 C6 C5 -179.3(2) . . . . ?
C2 C1 C6 C7 178.7(2) . . . . ?
C9 C1 C6 C7 -1.8(3) . . . . ?
C4 C5 C6 C1 -0.6(5) . . . . ?
C4 C5 C6 C7 -178.1(3) . . . . ?
C8 N1 C7 O1 -179.3(2) . . . . ?
C10 N1 C7 O1 7.7(3) . . . . ?
C8 N1 C7 C6 2.6(3) . . . . ?
C10 N1 C7 C6 -170.4(2) . . . . ?
C1 C6 C7 O1 -178.3(2) . . . . ?
C5 C6 C7 O1 -0.8(4) . . . . ?
C1 C6 C7 N1 -0.3(3) . . . . ?
C5 C6 C7 N1 177.3(2) . . . . ?
C7 N1 C8 C9 -2.8(3) . . . . ?
C10 N1 C8 C9 169.7(2) . . . . ?
C7 N1 C8 C15 170.83(19) . . . . ?
C10 N1 C8 C15 -16.7(3) . . . . ?
N1 C8 C9 C1 0.6(3) . . . . ?
C15 C8 C9 C1 -172.5(2) . . . . ?
C6 C1 C9 C8 1.6(3) . . . . ?
C2 C1 C9 C8 -178.8(2) . . . . ?
C7 N1 C10 C17 -163.05(19) . . . . ?
C8 N1 C10 C17 24.0(3) . . . . ?
C7 N1 C10 C11 74.8(2) . . . . ?
C8 N1 C10 C11 -98.2(2) . . . . ?
N1 C10 C11 C12 63.8(2) . . . . ?
C17 C10 C11 C12 -58.2(3) . . . . ?
C10 C11 C12 O2 -146.0(2) . . . . ?
C10 C11 C12 C13 38.7(3) . . . . ?
O2 C12 C13 C14 156.5(2) . . . . ?
C11 C12 C13 C14 -28.2(3) . . . . ?
C12 C13 C14 C17 34.9(3) . . . . ?
C12 C13 C14 C15 -82.2(3) . . . . ?
C9 C8 C15 C16 107.1(2) . . . . ?
N1 C8 C15 C16 -66.2(2) . . . . ?
C9 C8 C15 C14 -147.6(2) . . . . ?
N1 C8 C15 C14 39.2(2) . . . . ?
C9 C8 C15 Si1 -15.9(3) . . . . ?
N1 C8 C15 Si1 170.87(15) . . . . ?
C17 C14 C15 C8 -66.5(2) . . . . ?
C13 C14 C15 C8 57.6(2) . . . . ?
C17 C14 C15 C16 44.4(2) . . . . ?
C13 C14 C15 C16 168.58(19) . . . . ?
C17 C14 C15 Si1 160.62(15) . . . . ?
C13 C14 C15 Si1 -75.2(2) . . . . ?
C17 O3 C16 C15 11.1(3) . . . . ?
C8 C15 C16 O3 79.2(2) . . . . ?
C14 C15 C16 O3 -35.0(2) . . . . ?
Si1 C15 C16 O3 -154.15(16) . . . . ?
C16 O3 C17 C18 141.3(2) . . . . ?
C16 O3 C17 C10 -96.3(2) . . . . ?
C16 O3 C17 C14 18.6(3) . . . . ?
N1 C10 C17 O3 58.2(2) . . . . ?
C11 C10 C17 O3 177.64(18) . . . . ?
N1 C10 C17 C18 178.24(19) . . . . ?
C11 C10 C17 C18 -62.3(3) . . . . ?
N1 C10 C17 C14 -54.6(2) . . . . ?
C11 C10 C17 C14 64.9(2) . . . . ?
C13 C14 C17 O3 -167.21(19) . . . . ?
C15 C14 C17 O3 -40.3(2) . . . . ?
C13 C14 C17 C18 74.0(3) . . . . ?
C15 C14 C17 C18 -159.1(2) . . . . ?
C13 C14 C17 C10 -51.9(3) . . . . ?
C15 C14 C17 C10 75.0(2) . . . . ?
C19 Si1 C21 C22 -29.8(3) . . . . ?
C20 Si1 C21 C22 -151.6(2) . . . . ?
C15 Si1 C21 C22 91.1(2) . . . . ?
C19 Si1 C21 C26 150.9(2) . . . . ?
C20 Si1 C21 C26 29.0(3) . . . . ?
C15 Si1 C21 C26 -88.2(2) . . . . ?
C26 C21 C22 C23 0.4(4) . . . . ?
Si1 C21 C22 C23 -179.0(3) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C22 C23 C24 C25 -0.5(6) . . . . ?
C23 C24 C25 C26 0.2(6) . . . . ?
C24 C25 C26 C21 0.4(6) . . . . ?
C22 C21 C26 C25 -0.6(4) . . . . ?
Si1 C21 C26 C25 178.7(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C18 H18C O3 0.96 2.55 3.505(3) 172.2 2_566
C11 H11B O1 0.97 2.52 3.043(3) 114.1 .
C11 H11A O2 0.97 2.65 3.387(3) 133.0 2_556
O4 H4 O1 0.82 2.06 2.815(6) 153.2 .
O4 H4 O1 0.82 2.06 2.815(6) 153.2 .
C11 H11A O2 0.97 2.65 3.387(3) 133.0 2_556
C11 H11B O1 0.97 2.52 3.043(3) 114.1 .
C18 H18C O3 0.96 2.55 3.505(3) 172.2 2_566

_refine_diff_density_max         0.567
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.047

_shelxl_version_number           2013-4



