# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_ac51_0m
_database_code_depnum_ccdc_archive 'CCDC 1456690'
_audit_update_record             
;
2016-03-01 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H35 N O2 Si'
_chemical_formula_sum            'C31 H35 N O2 Si'
_chemical_formula_weight         481.69

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.5604(7)
_cell_length_b                   12.5871(10)
_cell_length_c                   20.6289(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.411(3)
_cell_angle_gamma                90.00
_cell_volume                     2667.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      32.62

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9595
_exptl_absorpt_correction_T_max  0.9694
_exptl_absorpt_process_details   SADABS,(BRUKER,2006)

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20836
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4697
_reflns_number_gt                4225
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0377P)²+1.6271P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4697
_refine_ls_number_parameters     323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0898
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.74432(4) -0.06089(3) 0.83474(2) 0.02099(12) Uani 1 1 d . . .
O1 O 0.79160(11) 0.00621(9) 1.20618(5) 0.0295(3) Uani 1 1 d . . .
O2 O 0.65151(11) -0.35431(8) 1.07616(6) 0.0307(3) Uani 1 1 d . . .
N1 N 0.75492(11) 0.15071(10) 1.13433(6) 0.0194(3) Uani 1 1 d . . .
C1 C 0.76229(14) 0.10025(12) 1.19806(7) 0.0220(3) Uani 1 1 d . . .
C2 C 0.73539(15) 0.16792(13) 1.24882(7) 0.0247(3) Uani 1 1 d . . .
H2 H 0.7295 0.1373 1.2901 0.030 Uiso 1 1 calc R . .
C3 C 0.71801(15) 0.27374(13) 1.24044(8) 0.0253(3) Uani 1 1 d . . .
H3 H 0.6993 0.3157 1.2753 0.030 Uiso 1 1 calc R . .
C4 C 0.72744(14) 0.32188(12) 1.18042(7) 0.0229(3) Uani 1 1 d . . .
H4 H 0.7181 0.3967 1.1757 0.027 Uiso 1 1 calc R . .
C5 C 0.74992(14) 0.26258(12) 1.12856(7) 0.0200(3) Uani 1 1 d . . .
C6 C 0.77736(14) 0.31009(12) 1.06862(7) 0.0218(3) Uani 1 1 d . . .
C7 C 0.79085(16) 0.42066(13) 1.06303(8) 0.0281(4) Uani 1 1 d . . .
H7 H 0.7786 0.4655 1.0981 0.034 Uiso 1 1 calc R . .
C8 C 0.82152(19) 0.46481(14) 1.00770(9) 0.0364(4) Uani 1 1 d . . .
H8 H 0.8296 0.5397 1.0046 0.044 Uiso 1 1 calc R . .
C9 C 0.8408(2) 0.39977(14) 0.95612(9) 0.0390(4) Uani 1 1 d . . .
H9 H 0.8635 0.4302 0.9182 0.047 Uiso 1 1 calc R . .
C10 C 0.82676(18) 0.29146(14) 0.96007(8) 0.0325(4) Uani 1 1 d . . .
H10 H 0.8386 0.2476 0.9245 0.039 Uiso 1 1 calc R . .
C11 C 0.79524(15) 0.24514(12) 1.01608(7) 0.0238(3) Uani 1 1 d . . .
C12 C 0.77715(14) 0.13100(12) 1.02135(7) 0.0226(3) Uani 1 1 d . . .
C13 C 0.75778(14) 0.08604(12) 1.07816(7) 0.0208(3) Uani 1 1 d . . .
C14 C 0.72788(15) -0.02972(12) 1.07937(7) 0.0214(3) Uani 1 1 d . . .
C15 C 0.60256(15) -0.06403(12) 1.07792(7) 0.0248(3) Uani 1 1 d . . .
H15 H 0.5362 -0.0131 1.0781 0.030 Uiso 1 1 calc R . .
C16 C 0.57216(15) -0.17182(13) 1.07621(8) 0.0258(3) Uani 1 1 d . . .
H16 H 0.4857 -0.1942 1.0749 0.031 Uiso 1 1 calc R . .
C17 C 0.66918(16) -0.24612(12) 1.07644(7) 0.0237(3) Uani 1 1 d . . .
C18 C 0.52294(18) -0.39199(14) 1.07314(10) 0.0410(4) Uani 1 1 d . . .
H18A H 0.4929 -0.3652 1.1116 0.061 Uiso 1 1 calc R . .
H18B H 0.5231 -0.4698 1.0738 0.061 Uiso 1 1 calc R . .
H18C H 0.4644 -0.3668 1.0320 0.061 Uiso 1 1 calc R . .
C19 C 0.79506(15) -0.21265(12) 1.07674(7) 0.0251(3) Uani 1 1 d . . .
H19 H 0.8614 -0.2636 1.0765 0.030 Uiso 1 1 calc R . .
C20 C 0.82357(15) -0.10561(12) 1.07733(7) 0.0236(3) Uani 1 1 d . . .
H20 H 0.9090 -0.0833 1.0763 0.028 Uiso 1 1 calc R . .
C21 C 0.77176(15) 0.06624(12) 0.96320(8) 0.0245(3) Uani 1 1 d . . .
C22 C 0.76465(16) 0.01731(13) 0.91228(8) 0.0261(3) Uani 1 1 d . . .
C23 C 0.74286(18) -0.20522(13) 0.85818(8) 0.0336(4) Uani 1 1 d . . .
H23 H 0.7292 -0.2471 0.8159 0.040 Uiso 1 1 calc R . .
C24 C 0.6307(2) -0.23265(18) 0.89077(10) 0.0512(5) Uani 1 1 d . . .
H24A H 0.6349 -0.3082 0.9026 0.077 Uiso 1 1 calc R . .
H24B H 0.5475 -0.2177 0.8595 0.077 Uiso 1 1 calc R . .
H24C H 0.6377 -0.1897 0.9311 0.077 Uiso 1 1 calc R . .
C25 C 0.8737(2) -0.24031(16) 0.90233(10) 0.0478(5) Uani 1 1 d . . .
H25A H 0.8908 -0.2004 0.9442 0.072 Uiso 1 1 calc R . .
H25B H 0.9432 -0.2265 0.8792 0.072 Uiso 1 1 calc R . .
H25C H 0.8706 -0.3164 0.9118 0.072 Uiso 1 1 calc R . .
C26 C 0.58200(16) -0.02228(16) 0.78009(8) 0.0358(4) Uani 1 1 d . . .
H26 H 0.5148 -0.0462 0.8040 0.043 Uiso 1 1 calc R . .
C27 C 0.5529(2) -0.0813(2) 0.71353(10) 0.0662(8) Uani 1 1 d . . .
H27A H 0.4644 -0.0643 0.6886 0.099 Uiso 1 1 calc R . .
H27B H 0.5602 -0.1580 0.7217 0.099 Uiso 1 1 calc R . .
H27C H 0.6154 -0.0596 0.6876 0.099 Uiso 1 1 calc R . .
C28 C 0.5641(2) 0.0983(2) 0.77079(13) 0.0664(7) Uani 1 1 d . . .
H28A H 0.6151 0.1236 0.7398 0.100 Uiso 1 1 calc R . .
H28B H 0.5939 0.1338 0.8139 0.100 Uiso 1 1 calc R . .
H28C H 0.4718 0.1143 0.7527 0.100 Uiso 1 1 calc R . .
C29 C 0.88899(15) -0.03111(14) 0.79882(8) 0.0283(4) Uani 1 1 d . . .
H29 H 0.9675 -0.0448 0.8355 0.034 Uiso 1 1 calc R . .
C30 C 0.9008(2) -0.1063(2) 0.74161(11) 0.0621(7) Uani 1 1 d . . .
H30A H 0.8272 -0.0947 0.7035 0.093 Uiso 1 1 calc R . .
H30B H 0.9003 -0.1802 0.7566 0.093 Uiso 1 1 calc R . .
H30C H 0.9824 -0.0920 0.7283 0.093 Uiso 1 1 calc R . .
C31 C 0.8984(2) 0.08435(18) 0.77909(13) 0.0594(7) Uani 1 1 d . . .
H31A H 0.9837 0.0972 0.7694 0.089 Uiso 1 1 calc R . .
H31B H 0.8880 0.1304 0.8158 0.089 Uiso 1 1 calc R . .
H31C H 0.8297 0.0999 0.7394 0.089 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
Si1 C22 1.8478(16) . ?
Si1 C23 1.8810(18) . ?
Si1 C26 1.8839(17) . ?
Si1 C29 1.8839(16) . ?
O1 C1 1.2251(19) . ?
O2 C17 1.3743(19) . ?
O2 C18 1.426(2) . ?
N1 C5 1.4130(19) . ?
N1 C13 1.4221(18) . ?
N1 C1 1.4458(19) . ?
C1 C2 1.428(2) . ?
C2 C3 1.350(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.462(2) . ?
C6 C11 1.405(2) . ?
C6 C7 1.406(2) . ?
C7 C8 1.374(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.402(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.457(2) . ?
C12 C13 1.359(2) . ?
C12 C21 1.441(2) . ?
C13 C14 1.492(2) . ?
C14 C15 1.386(2) . ?
C14 C20 1.398(2) . ?
C15 C16 1.393(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(2) . ?
C16 H16 0.9500 . ?
C17 C19 1.393(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.380(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.205(2) . ?
C23 C25 1.533(3) . ?
C23 C24 1.531(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.529(3) . ?
C26 C28 1.535(3) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.519(3) . ?
C29 C30 1.540(2) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 Si1 C23 107.35(7) . . ?
C22 Si1 C26 106.70(8) . . ?
C23 Si1 C26 110.03(8) . . ?
C22 Si1 C29 107.01(7) . . ?
C23 Si1 C29 110.43(8) . . ?
C26 Si1 C29 114.94(7) . . ?
C17 O2 C18 117.18(13) . . ?
C5 N1 C13 120.61(12) . . ?
C5 N1 C1 120.49(12) . . ?
C13 N1 C1 118.85(12) . . ?
O1 C1 C2 124.25(14) . . ?
O1 C1 N1 120.49(13) . . ?
C2 C1 N1 115.26(13) . . ?
C3 C2 C1 122.59(14) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C2 C3 C4 120.25(14) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.98(14) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 N1 119.15(13) . . ?
C4 C5 C6 122.83(14) . . ?
N1 C5 C6 117.91(13) . . ?
C11 C6 C7 118.57(14) . . ?
C11 C6 C5 120.20(14) . . ?
C7 C6 C5 121.19(14) . . ?
C8 C7 C6 121.09(15) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 120.04(16) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.00(16) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.69(16) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C6 119.61(15) . . ?
C10 C11 C12 122.14(14) . . ?
C6 C11 C12 118.23(14) . . ?
C13 C12 C21 119.86(14) . . ?
C13 C12 C11 121.57(14) . . ?
C21 C12 C11 118.46(13) . . ?
C12 C13 N1 120.02(13) . . ?
C12 C13 C14 119.71(13) . . ?
N1 C13 C14 120.05(13) . . ?
C15 C14 C20 118.67(14) . . ?
C15 C14 C13 120.57(13) . . ?
C20 C14 C13 120.62(14) . . ?
C14 C15 C16 121.16(14) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 119.43(15) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
O2 C17 C16 124.68(14) . . ?
O2 C17 C19 115.35(14) . . ?
C16 C17 C19 119.98(14) . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C17 120.08(14) . . ?
C20 C19 H19 120.0 . . ?
C17 C19 H19 120.0 . . ?
C19 C20 C14 120.63(15) . . ?
C19 C20 H20 119.7 . . ?
C14 C20 H20 119.7 . . ?
C22 C21 C12 176.11(17) . . ?
C21 C22 Si1 176.59(15) . . ?
C25 C23 C24 110.90(16) . . ?
C25 C23 Si1 111.78(13) . . ?
C24 C23 Si1 112.58(14) . . ?
C25 C23 H23 107.1 . . ?
C24 C23 H23 107.1 . . ?
Si1 C23 H23 107.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C28 112.02(19) . . ?
C27 C26 Si1 112.19(13) . . ?
C28 C26 Si1 113.47(14) . . ?
C27 C26 H26 106.2 . . ?
C28 C26 H26 106.2 . . ?
Si1 C26 H26 106.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C30 111.16(18) . . ?
C31 C29 Si1 113.92(13) . . ?
C30 C29 Si1 113.34(13) . . ?
C31 C29 H29 105.9 . . ?
C30 C29 H29 105.9 . . ?
Si1 C29 H29 105.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
C5 N1 C1 O1 -165.90(13) . . . . ?
C13 N1 C1 O1 11.7(2) . . . . ?
C5 N1 C1 C2 13.17(19) . . . . ?
C13 N1 C1 C2 -169.19(13) . . . . ?
O1 C1 C2 C3 172.23(15) . . . . ?
N1 C1 C2 C3 -6.8(2) . . . . ?
C1 C2 C3 C4 -0.7(2) . . . . ?
C2 C3 C4 C5 2.2(2) . . . . ?
C3 C4 C5 N1 4.2(2) . . . . ?
C3 C4 C5 C6 -171.77(14) . . . . ?
C13 N1 C5 C4 170.19(13) . . . . ?
C1 N1 C5 C4 -12.2(2) . . . . ?
C13 N1 C5 C6 -13.60(19) . . . . ?
C1 N1 C5 C6 164.00(12) . . . . ?
C4 C5 C6 C11 -177.83(14) . . . . ?
N1 C5 C6 C11 6.1(2) . . . . ?
C4 C5 C6 C7 4.4(2) . . . . ?
N1 C5 C6 C7 -171.70(14) . . . . ?
C11 C6 C7 C8 -0.3(2) . . . . ?
C5 C6 C7 C8 177.51(15) . . . . ?
C6 C7 C8 C9 -0.5(3) . . . . ?
C7 C8 C9 C10 1.2(3) . . . . ?
C8 C9 C10 C11 -1.0(3) . . . . ?
C9 C10 C11 C6 0.2(3) . . . . ?
C9 C10 C11 C12 178.76(17) . . . . ?
C7 C6 C11 C10 0.5(2) . . . . ?
C5 C6 C11 C10 -177.40(14) . . . . ?
C7 C6 C11 C12 -178.14(14) . . . . ?
C5 C6 C11 C12 4.0(2) . . . . ?
C10 C11 C12 C13 174.21(15) . . . . ?
C6 C11 C12 C13 -7.2(2) . . . . ?
C10 C11 C12 C21 -9.7(2) . . . . ?
C6 C11 C12 C21 168.84(14) . . . . ?
C21 C12 C13 N1 -176.06(13) . . . . ?
C11 C12 C13 N1 -0.1(2) . . . . ?
C21 C12 C13 C14 -1.5(2) . . . . ?
C11 C12 C13 C14 174.54(14) . . . . ?
C5 N1 C13 C12 10.8(2) . . . . ?
C1 N1 C13 C12 -166.87(13) . . . . ?
C5 N1 C13 C14 -163.82(13) . . . . ?
C1 N1 C13 C14 18.55(19) . . . . ?
C12 C13 C14 C15 -104.96(17) . . . . ?
N1 C13 C14 C15 69.63(19) . . . . ?
C12 C13 C14 C20 70.59(19) . . . . ?
N1 C13 C14 C20 -114.81(16) . . . . ?
C20 C14 C15 C16 1.6(2) . . . . ?
C13 C14 C15 C16 177.28(14) . . . . ?
C14 C15 C16 C17 0.5(2) . . . . ?
C18 O2 C17 C16 2.2(2) . . . . ?
C18 O2 C17 C19 -177.54(14) . . . . ?
C15 C16 C17 O2 178.69(14) . . . . ?
C15 C16 C17 C19 -1.6(2) . . . . ?
O2 C17 C19 C20 -179.72(13) . . . . ?
C16 C17 C19 C20 0.5(2) . . . . ?
C17 C19 C20 C14 1.7(2) . . . . ?
C15 C14 C20 C19 -2.7(2) . . . . ?
C13 C14 C20 C19 -178.35(14) . . . . ?
C13 C12 C21 C22 150(2) . . . . ?
C11 C12 C21 C22 -26(3) . . . . ?
C12 C21 C22 Si1 -99(3) . . . . ?
C23 Si1 C22 C21 -63(3) . . . . ?
C26 Si1 C22 C21 55(3) . . . . ?
C29 Si1 C22 C21 178(100) . . . . ?
C22 Si1 C23 C25 -64.67(15) . . . . ?
C26 Si1 C23 C25 179.59(13) . . . . ?
C29 Si1 C23 C25 51.66(15) . . . . ?
C22 Si1 C23 C24 60.94(14) . . . . ?
C26 Si1 C23 C24 -54.81(15) . . . . ?
C29 Si1 C23 C24 177.26(12) . . . . ?
C22 Si1 C26 C27 179.75(15) . . . . ?
C23 Si1 C26 C27 -64.10(17) . . . . ?
C29 Si1 C26 C27 61.29(17) . . . . ?
C22 Si1 C26 C28 51.54(16) . . . . ?
C23 Si1 C26 C28 167.69(14) . . . . ?
C29 Si1 C26 C28 -66.91(16) . . . . ?
C22 Si1 C29 C31 -62.91(16) . . . . ?
C23 Si1 C29 C31 -179.44(14) . . . . ?
C26 Si1 C29 C31 55.37(17) . . . . ?
C22 Si1 C29 C30 168.67(14) . . . . ?
C23 Si1 C29 C30 52.14(16) . . . . ?
C26 Si1 C29 C30 -73.05(17) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.038
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method DMSO
####################################################################### 
# 
# 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_ac56
_database_code_depnum_ccdc_archive 'CCDC 1456691'
_audit_update_record             
;
2016-03-01 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H33 N O2 Si'
_chemical_formula_sum            'C31 H33 N O2 Si'
_chemical_formula_weight         479.67

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.0259(11)
_cell_length_b                   19.7058(12)
_cell_length_c                   8.2013(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.746(4)
_cell_angle_gamma                90.00
_cell_volume                     2694.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2183
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      19.94

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9752
_exptl_absorpt_correction_T_max  0.9959
_exptl_absorpt_process_details   SADABS,(BRUKER,2006)

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21523
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.22
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4732
_reflns_number_gt                3200
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0218P)²+6.7179P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4732
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1660
_refine_ls_R_factor_gt           0.1156
_refine_ls_wR_factor_ref         0.1963
_refine_ls_wR_factor_gt          0.1769
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.34293(9) 0.59816(9) 0.8484(2) 0.0536(5) Uani 1 1 d . . .
O1 O -0.0115(2) 0.71023(18) 0.0056(5) 0.0547(10) Uani 1 1 d . . .
O2 O -0.3452(2) 0.7251(2) -0.0745(6) 0.0760(13) Uani 1 1 d . . .
N1 N 0.0243(2) 0.63146(19) 0.2164(5) 0.0355(10) Uani 1 1 d . . .
C1 C 0.0324(3) 0.6956(2) 0.1364(6) 0.0399(12) Uani 1 1 d . . .
C2 C 0.0944(3) 0.7381(2) 0.2277(6) 0.0427(13) Uani 1 1 d . . .
H2 H 0.0980 0.7830 0.1953 0.051 Uiso 1 1 calc R . .
C3 C 0.1473(3) 0.7142(2) 0.3589(6) 0.0425(13) Uani 1 1 d . . .
H3 H 0.1855 0.7439 0.4172 0.051 Uiso 1 1 calc R . .
C4 C 0.1478(3) 0.6459(2) 0.4129(6) 0.0381(12) Uani 1 1 d . . .
C5 C 0.0867(3) 0.6023(2) 0.3345(6) 0.0376(12) Uani 1 1 d . . .
C6 C 0.0835(3) 0.5289(2) 0.3574(6) 0.0395(12) Uani 1 1 d . . .
C7 C 0.1475(3) 0.4910(3) 0.4486(7) 0.0548(15) Uani 1 1 d . . .
H7 H 0.1942 0.5132 0.5001 0.066 Uiso 1 1 calc R . .
C8 C 0.1425(4) 0.4220(3) 0.4632(8) 0.0641(17) Uani 1 1 d . . .
H8 H 0.1856 0.3984 0.5261 0.077 Uiso 1 1 calc R . .
C9 C 0.0754(4) 0.3869(3) 0.3872(8) 0.0697(18) Uani 1 1 d . . .
H9 H 0.0732 0.3399 0.3971 0.084 Uiso 1 1 calc R . .
C10 C 0.0125(4) 0.4215(3) 0.2975(8) 0.0662(18) Uani 1 1 d . . .
H10 H -0.0334 0.3980 0.2470 0.079 Uiso 1 1 calc R . .
C11 C 0.0153(3) 0.4922(3) 0.2794(7) 0.0460(13) Uani 1 1 d . . .
C12 C -0.0521(3) 0.5300(3) 0.1931(7) 0.0525(15) Uani 1 1 d . . .
H12 H -0.1003 0.5072 0.1561 0.063 Uiso 1 1 calc R . .
C13 C -0.0493(3) 0.5963(2) 0.1630(6) 0.0427(12) Uani 1 1 d . . .
C14 C -0.1239(3) 0.6345(2) 0.0986(6) 0.0432(13) Uani 1 1 d . . .
C15 C -0.1799(3) 0.6085(3) -0.0340(7) 0.0530(15) Uani 1 1 d . . .
H15 H -0.1677 0.5697 -0.0883 0.064 Uiso 1 1 calc R . .
C16 C -0.2530(3) 0.6395(3) -0.0860(7) 0.0608(17) Uani 1 1 d . . .
H16 H -0.2904 0.6206 -0.1728 0.073 Uiso 1 1 calc R . .
C17 C -0.2713(3) 0.6977(3) -0.0111(7) 0.0528(15) Uani 1 1 d . . .
C18 C -0.2166(3) 0.7247(3) 0.1214(7) 0.0514(14) Uani 1 1 d . . .
H18 H -0.2288 0.7641 0.1738 0.062 Uiso 1 1 calc R . .
C19 C -0.1438(3) 0.6926(3) 0.1749(7) 0.0494(14) Uani 1 1 d . . .
H19 H -0.1072 0.7106 0.2644 0.059 Uiso 1 1 calc R . .
C20 C -0.3626(4) 0.7901(3) -0.0191(10) 0.092(2) Uani 1 1 d . . .
H20A H -0.3642 0.7882 0.0972 0.138 Uiso 1 1 calc R . .
H20B H -0.4138 0.8050 -0.0811 0.138 Uiso 1 1 calc R . .
H20C H -0.3218 0.8215 -0.0357 0.138 Uiso 1 1 calc R . .
C21 C 0.2107(3) 0.6275(3) 0.5487(6) 0.0442(13) Uani 1 1 d . . .
C22 C 0.2649(3) 0.6191(3) 0.6645(7) 0.0550(15) Uani 1 1 d . . .
C23 C 0.4137(4) 0.5376(5) 0.7800(9) 0.097(3) Uani 1 1 d . . .
H23 H 0.4541 0.5258 0.8792 0.116 Uiso 1 1 calc R . .
C24 C 0.3753(6) 0.4730(5) 0.7119(13) 0.156(5) Uani 1 1 d . . .
H24A H 0.3383 0.4818 0.6092 0.234 Uiso 1 1 calc R . .
H24B H 0.3470 0.4534 0.7906 0.234 Uiso 1 1 calc R . .
H24C H 0.4158 0.4419 0.6921 0.234 Uiso 1 1 calc R . .
C25 C 0.4592(5) 0.5709(6) 0.6550(11) 0.162(5) Uani 1 1 d . . .
H25A H 0.4949 0.5383 0.6219 0.243 Uiso 1 1 calc R . .
H25B H 0.4896 0.6090 0.7069 0.243 Uiso 1 1 calc R . .
H25C H 0.4213 0.5860 0.5586 0.243 Uiso 1 1 calc R . .
C26 C 0.3945(5) 0.6781(4) 0.9340(13) 0.142(5) Uani 1 1 d . . .
C27 C 0.3747(6) 0.7396(4) 0.8759(12) 0.149(5) Uani 1 1 d . . .
H27A H 0.4090 0.7759 0.9096 0.179 Uiso 1 1 calc R . .
H27B H 0.3264 0.7466 0.8014 0.179 Uiso 1 1 calc R . .
C28 C 0.4733(4) 0.6671(4) 1.0553(10) 0.112(3) Uani 1 1 d . . .
H28A H 0.4966 0.7102 1.0918 0.169 Uiso 1 1 calc R . .
H28B H 0.5093 0.6422 1.0014 0.169 Uiso 1 1 calc R . .
H28C H 0.4639 0.6419 1.1497 0.169 Uiso 1 1 calc R . .
C29 C 0.2901(4) 0.5576(3) 0.9997(7) 0.0650(17) Uani 1 1 d . . .
H29 H 0.2655 0.5164 0.9446 0.078 Uiso 1 1 calc R . .
C30 C 0.3449(5) 0.5334(4) 1.1608(9) 0.115(3) Uani 1 1 d . . .
H30A H 0.3704 0.5718 1.2215 0.172 Uiso 1 1 calc R . .
H30B H 0.3851 0.5035 1.1344 0.172 Uiso 1 1 calc R . .
H30C H 0.3137 0.5096 1.2276 0.172 Uiso 1 1 calc R . .
C31 C 0.2213(5) 0.5995(4) 1.0364(10) 0.102(3) Uani 1 1 d . . .
H31A H 0.1912 0.5731 1.1007 0.153 Uiso 1 1 calc R . .
H31B H 0.1869 0.6129 0.9336 0.153 Uiso 1 1 calc R . .
H31C H 0.2420 0.6393 1.0981 0.153 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
Si1 C22 1.843(6) . ?
Si1 C29 1.856(6) . ?
Si1 C23 1.862(7) . ?
Si1 C26 1.869(7) . ?
O1 C1 1.211(6) . ?
O2 C17 1.371(6) . ?
O2 C20 1.411(7) . ?
N1 C5 1.407(6) . ?
N1 C13 1.420(6) . ?
N1 C1 1.444(6) . ?
C1 C2 1.432(7) . ?
C2 C3 1.340(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.417(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.401(7) . ?
C4 C21 1.426(7) . ?
C5 C6 1.461(6) . ?
C6 C11 1.406(7) . ?
C6 C7 1.405(7) . ?
C7 C8 1.370(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.372(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.354(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.404(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.429(7) . ?
C12 C13 1.332(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.480(7) . ?
C14 C19 1.379(7) . ?
C14 C15 1.390(7) . ?
C15 C16 1.373(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(7) . ?
C18 C19 1.382(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.193(7) . ?
C23 C24 1.488(11) . ?
C23 C25 1.551(11) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.321(10) . ?
C26 C28 1.514(9) . ?
C27 H27A 0.9300 . ?
C27 H27B 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C31 1.514(8) . ?
C29 C30 1.530(8) . ?
C29 H29 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 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
C22 Si1 C29 106.1(3) . . ?
C22 Si1 C23 107.5(3) . . ?
C29 Si1 C23 110.9(3) . . ?
C22 Si1 C26 108.9(3) . . ?
C29 Si1 C26 111.5(4) . . ?
C23 Si1 C26 111.7(4) . . ?
C17 O2 C20 118.2(5) . . ?
C5 N1 C13 120.5(4) . . ?
C5 N1 C1 122.8(4) . . ?
C13 N1 C1 116.6(4) . . ?
O1 C1 C2 125.5(5) . . ?
O1 C1 N1 120.8(5) . . ?
C2 C1 N1 113.7(4) . . ?
C3 C2 C1 121.2(5) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 123.0(5) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 C21 124.9(4) . . ?
C3 C4 C21 116.1(5) . . ?
C4 C5 N1 116.8(4) . . ?
C4 C5 C6 126.3(4) . . ?
N1 C5 C6 116.8(4) . . ?
C11 C6 C7 116.7(5) . . ?
C11 C6 C5 119.9(4) . . ?
C7 C6 C5 123.3(5) . . ?
C8 C7 C6 121.3(6) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 121.4(6) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C10 C9 C8 119.1(5) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C11 121.2(6) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C6 120.3(5) . . ?
C10 C11 C12 121.9(5) . . ?
C6 C11 C12 117.7(4) . . ?
C13 C12 C11 123.1(5) . . ?
C13 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
C12 C13 N1 119.0(5) . . ?
C12 C13 C14 120.3(5) . . ?
N1 C13 C14 120.1(4) . . ?
C19 C14 C15 117.9(5) . . ?
C19 C14 C13 122.2(5) . . ?
C15 C14 C13 119.6(5) . . ?
C16 C15 C14 120.9(5) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 120.5(5) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 O2 115.8(5) . . ?
C16 C17 C18 119.8(5) . . ?
O2 C17 C18 124.4(5) . . ?
C19 C18 C17 119.3(5) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C14 C19 C18 121.5(5) . . ?
C14 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C4 173.3(6) . . ?
C21 C22 Si1 174.0(5) . . ?
C24 C23 C25 110.8(8) . . ?
C24 C23 Si1 113.5(6) . . ?
C25 C23 Si1 111.6(6) . . ?
C24 C23 H23 106.8 . . ?
C25 C23 H23 106.8 . . ?
Si1 C23 H23 106.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C28 119.7(7) . . ?
C27 C26 Si1 124.9(6) . . ?
C28 C26 Si1 114.3(6) . . ?
C26 C27 H27A 120.0 . . ?
C26 C27 H27B 120.0 . . ?
H27A C27 H27B 120.0 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C30 111.1(6) . . ?
C31 C29 Si1 113.4(5) . . ?
C30 C29 Si1 114.7(5) . . ?
C31 C29 H29 105.6 . . ?
C30 C29 H29 105.6 . . ?
Si1 C29 H29 105.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
C5 N1 C1 O1 158.9(5) . . . . ?
C13 N1 C1 O1 -17.5(7) . . . . ?
C5 N1 C1 C2 -22.3(6) . . . . ?
C13 N1 C1 C2 161.3(4) . . . . ?
O1 C1 C2 C3 -170.6(5) . . . . ?
N1 C1 C2 C3 10.7(7) . . . . ?
C1 C2 C3 C4 2.2(8) . . . . ?
C2 C3 C4 C5 -5.1(7) . . . . ?
C2 C3 C4 C21 176.6(5) . . . . ?
C3 C4 C5 N1 -5.8(7) . . . . ?
C21 C4 C5 N1 172.4(4) . . . . ?
C3 C4 C5 C6 171.0(5) . . . . ?
C21 C4 C5 C6 -10.9(8) . . . . ?
C13 N1 C5 C4 -163.6(4) . . . . ?
C1 N1 C5 C4 20.1(6) . . . . ?
C13 N1 C5 C6 19.3(6) . . . . ?
C1 N1 C5 C6 -157.0(4) . . . . ?
C4 C5 C6 C11 175.3(5) . . . . ?
N1 C5 C6 C11 -7.9(7) . . . . ?
C4 C5 C6 C7 -7.9(8) . . . . ?
N1 C5 C6 C7 168.9(5) . . . . ?
C11 C6 C7 C8 -1.4(8) . . . . ?
C5 C6 C7 C8 -178.3(5) . . . . ?
C6 C7 C8 C9 1.1(10) . . . . ?
C7 C8 C9 C10 -0.8(10) . . . . ?
C8 C9 C10 C11 0.9(10) . . . . ?
C9 C10 C11 C6 -1.3(9) . . . . ?
C9 C10 C11 C12 -176.4(6) . . . . ?
C7 C6 C11 C10 1.5(8) . . . . ?
C5 C6 C11 C10 178.5(5) . . . . ?
C7 C6 C11 C12 176.8(5) . . . . ?
C5 C6 C11 C12 -6.1(7) . . . . ?
C10 C11 C12 C13 -174.7(6) . . . . ?
C6 C11 C12 C13 10.0(8) . . . . ?
C11 C12 C13 N1 1.0(8) . . . . ?
C11 C12 C13 C14 -169.8(5) . . . . ?
C5 N1 C13 C12 -16.2(7) . . . . ?
C1 N1 C13 C12 160.2(5) . . . . ?
C5 N1 C13 C14 154.6(4) . . . . ?
C1 N1 C13 C14 -29.0(6) . . . . ?
C12 C13 C14 C19 127.0(6) . . . . ?
N1 C13 C14 C19 -43.6(7) . . . . ?
C12 C13 C14 C15 -47.1(8) . . . . ?
N1 C13 C14 C15 142.2(5) . . . . ?
C19 C14 C15 C16 -0.7(8) . . . . ?
C13 C14 C15 C16 173.7(5) . . . . ?
C14 C15 C16 C17 1.9(9) . . . . ?
C15 C16 C17 O2 178.9(5) . . . . ?
C15 C16 C17 C18 -1.9(9) . . . . ?
C20 O2 C17 C16 -170.8(6) . . . . ?
C20 O2 C17 C18 10.0(9) . . . . ?
C16 C17 C18 C19 0.7(8) . . . . ?
O2 C17 C18 C19 179.9(5) . . . . ?
C15 C14 C19 C18 -0.5(8) . . . . ?
C13 C14 C19 C18 -174.7(5) . . . . ?
C17 C18 C19 C14 0.5(8) . . . . ?
C5 C4 C21 C22 -166(5) . . . . ?
C3 C4 C21 C22 12(5) . . . . ?
C4 C21 C22 Si1 149(4) . . . . ?
C29 Si1 C22 C21 -32(5) . . . . ?
C23 Si1 C22 C21 87(5) . . . . ?
C26 Si1 C22 C21 -152(5) . . . . ?
C22 Si1 C23 C24 -61.0(7) . . . . ?
C29 Si1 C23 C24 54.5(7) . . . . ?
C26 Si1 C23 C24 179.6(6) . . . . ?
C22 Si1 C23 C25 65.1(7) . . . . ?
C29 Si1 C23 C25 -179.3(6) . . . . ?
C26 Si1 C23 C25 -54.3(7) . . . . ?
C22 Si1 C26 C27 3.3(13) . . . . ?
C29 Si1 C26 C27 -113.5(11) . . . . ?
C23 Si1 C26 C27 121.8(11) . . . . ?
C22 Si1 C26 C28 -164.6(7) . . . . ?
C29 Si1 C26 C28 78.6(9) . . . . ?
C23 Si1 C26 C28 -46.1(9) . . . . ?
C22 Si1 C29 C31 -53.2(5) . . . . ?
C23 Si1 C29 C31 -169.6(5) . . . . ?
C26 Si1 C29 C31 65.3(6) . . . . ?
C22 Si1 C29 C30 177.7(5) . . . . ?
C23 Si1 C29 C30 61.3(6) . . . . ?
C26 Si1 C29 C30 -63.8(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.050



#===
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method DMSO
