# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_mas16
_database_code_depnum_ccdc_archive 'CCDC 1408361'
_audit_update_record             
;
2015-06-23 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '1 in manuscript'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H42 N4 S2 Si2'
_chemical_formula_weight         554.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   8.5203(3)
_cell_length_b                   15.4125(6)
_cell_length_c                   11.7589(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.3033(9)
_cell_angle_gamma                90
_cell_volume                     1523.86(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6688
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      26.42

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_F_000             596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.277
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8692
_exptl_absorpt_correction_T_max  0.9585
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microsource'
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14317
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.197
_diffrn_reflns_theta_max         26.449
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3094
_reflns_number_gt                2623
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0380P)²+1.1862P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3094
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0918
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.76719(6) 0.34254(3) 0.39729(4) 0.01829(14) Uani 1 1 d . . . . .
C1 C 0.6348(2) 0.16327(11) 0.43802(15) 0.0193(4) Uani 1 1 d . . . . .
C2 C 0.6899(2) 0.23232(12) 0.41698(16) 0.0220(4) Uani 1 1 d . . . . .
C11 C 0.5686(2) 0.08310(11) 0.46650(15) 0.0168(4) Uani 1 1 d . . . . .
C12 C 0.4040(2) 0.07197(11) 0.46705(15) 0.0166(4) Uani 1 1 d . . . . .
N13 N 0.29250(18) 0.13428(10) 0.43861(14) 0.0218(3) Uani 1 1 d . . . . .
S1 S 0.12552(5) 0.09156(3) 0.45336(4) 0.02465(14) Uani 1 1 d . . . . .
N14 N 0.17745(18) -0.00485(10) 0.49604(13) 0.0208(3) Uani 1 1 d . . . . .
C15 C 0.3375(2) -0.00880(11) 0.50051(14) 0.0165(4) Uani 1 1 d . . . . .
C21 C 0.8738(2) 0.34452(12) 0.26870(16) 0.0234(4) Uani 1 1 d . . . . .
H21 H 0.7914 0.3569 0.1999 0.028 Uiso 1 1 calc R U . . .
C22 C 0.9948(3) 0.41919(14) 0.27728(18) 0.0324(5) Uani 1 1 d . . . . .
H22A H 0.9428 0.4735 0.2934 0.049 Uiso 1 1 calc R U . . .
H22B H 1.0831 0.4072 0.3397 0.049 Uiso 1 1 calc R U . . .
H22C H 1.0355 0.4245 0.2043 0.049 Uiso 1 1 calc R U . . .
C23 C 0.9542(3) 0.25945(14) 0.2435(2) 0.0371(5) Uani 1 1 d . . . . .
H23A H 0.8767 0.2120 0.2381 0.056 Uiso 1 1 calc R U . . .
H23B H 0.9949 0.2646 0.1705 0.056 Uiso 1 1 calc R U . . .
H23C H 1.0425 0.2473 0.3059 0.056 Uiso 1 1 calc R U . . .
C24 C 0.5893(2) 0.41768(13) 0.37402(18) 0.0292(5) Uani 1 1 d . . . . .
H24 H 0.5436 0.4179 0.4472 0.035 Uiso 1 1 calc R U . . .
C25 C 0.6368(3) 0.51135(14) 0.3521(3) 0.0492(7) Uani 1 1 d . . . . .
H25A H 0.7211 0.5300 0.4141 0.074 Uiso 1 1 calc R U . . .
H25B H 0.6756 0.5146 0.2782 0.074 Uiso 1 1 calc R U . . .
H25C H 0.5442 0.5493 0.3500 0.074 Uiso 1 1 calc R U . . .
C26 C 0.4581(3) 0.38669(17) 0.2788(2) 0.0474(6) Uani 1 1 d . . . . .
H26A H 0.4295 0.3268 0.2944 0.071 Uiso 1 1 calc R U . . .
H26B H 0.3646 0.4241 0.2764 0.071 Uiso 1 1 calc R U . . .
H26C H 0.4961 0.3893 0.2045 0.071 Uiso 1 1 calc R U . . .
C27 C 0.9014(2) 0.36959(12) 0.53608(16) 0.0244(4) Uani 1 1 d . . . . .
H27 H 0.9471 0.4284 0.5268 0.029 Uiso 1 1 calc R U . . .
C28 C 1.0409(3) 0.30609(16) 0.5635(2) 0.0396(5) Uani 1 1 d . . . . .
H28A H 1.0989 0.3035 0.4980 0.059 Uiso 1 1 calc R U . . .
H28B H 1.1127 0.3259 0.6321 0.059 Uiso 1 1 calc R U . . .
H28C H 1.0004 0.2483 0.5777 0.059 Uiso 1 1 calc R U . . .
C29 C 0.8101(3) 0.37421(17) 0.63764(19) 0.0433(6) Uani 1 1 d . . . . .
H29A H 0.7211 0.4149 0.6195 0.065 Uiso 1 1 calc R U . . .
H29B H 0.7691 0.3165 0.6520 0.065 Uiso 1 1 calc R U . . .
H29C H 0.8814 0.3942 0.7065 0.065 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 C2 1.8501(18) . ?
Si1 C27 1.8819(19) . ?
Si1 C21 1.8857(19) . ?
Si1 C24 1.892(2) . ?
C1 C2 1.205(3) . ?
C1 C11 1.421(2) . ?
C11 C12 1.414(2) . ?
C11 C15 1.415(2) 3_656 ?
C12 N13 1.354(2) . ?
C12 C15 1.448(2) . ?
N13 S1 1.6024(15) . ?
S1 N14 1.6074(16) . ?
N14 C15 1.358(2) . ?
C15 C11 1.415(2) 3_656 ?
C21 C23 1.530(3) . ?
C21 C22 1.537(3) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.525(3) . ?
C24 C25 1.532(3) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.529(3) . ?
C27 C28 1.533(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Si1 C27 105.88(8) . . ?
C2 Si1 C21 110.03(8) . . ?
C27 Si1 C21 112.83(9) . . ?
C2 Si1 C24 106.67(9) . . ?
C27 Si1 C24 110.50(9) . . ?
C21 Si1 C24 110.65(9) . . ?
C2 C1 C11 178.0(2) . . ?
C1 C2 Si1 174.38(17) . . ?
C12 C11 C15 114.70(15) . 3_656 ?
C12 C11 C1 122.58(16) . . ?
C15 C11 C1 122.70(16) 3_656 . ?
N13 C12 C11 124.72(16) . . ?
N13 C12 C15 112.77(15) . . ?
C11 C12 C15 122.50(16) . . ?
C12 N13 S1 106.35(12) . . ?
N13 S1 N14 102.08(8) . . ?
C15 N14 S1 106.12(12) . . ?
N14 C15 C11 124.52(16) . 3_656 ?
N14 C15 C12 112.68(15) . . ?
C11 C15 C12 122.80(16) 3_656 . ?
C23 C21 C22 109.74(17) . . ?
C23 C21 Si1 115.46(14) . . ?
C22 C21 Si1 111.35(13) . . ?
C23 C21 H21 106.6 . . ?
C22 C21 H21 106.6 . . ?
Si1 C21 H21 106.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C25 110.7(2) . . ?
C26 C24 Si1 112.91(15) . . ?
C25 C24 Si1 111.94(15) . . ?
C26 C24 H24 107.0 . . ?
C25 C24 H24 107.0 . . ?
Si1 C24 H24 107.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C28 109.94(18) . . ?
C29 C27 Si1 111.91(15) . . ?
C28 C27 Si1 112.49(14) . . ?
C29 C27 H27 107.4 . . ?
C28 C27 H27 107.4 . . ?
Si1 C27 H27 107.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 C11 C12 N13 179.98(16) 3_656 . . . ?
C1 C11 C12 N13 1.6(3) . . . . ?
C15 C11 C12 C15 0.9(3) 3_656 . . . ?
C1 C11 C12 C15 -177.49(16) . . . . ?
C11 C12 N13 S1 -179.50(14) . . . . ?
C15 C12 N13 S1 -0.34(18) . . . . ?
C12 N13 S1 N14 0.42(14) . . . . ?
N13 S1 N14 C15 -0.36(14) . . . . ?
S1 N14 C15 C11 -179.55(14) . . . 3_656 ?
S1 N14 C15 C12 0.20(18) . . . . ?
N13 C12 C15 N14 0.1(2) . . . . ?
C11 C12 C15 N14 179.28(16) . . . . ?
N13 C12 C15 C11 179.85(16) . . . 3_656 ?
C11 C12 C15 C11 -1.0(3) . . . 3_656 ?
C2 Si1 C21 C23 -30.59(18) . . . . ?
C27 Si1 C21 C23 87.41(17) . . . . ?
C24 Si1 C21 C23 -148.21(15) . . . . ?
C2 Si1 C21 C22 -156.59(14) . . . . ?
C27 Si1 C21 C22 -38.59(17) . . . . ?
C24 Si1 C21 C22 85.78(16) . . . . ?
C2 Si1 C24 C26 -52.19(18) . . . . ?
C27 Si1 C24 C26 -166.83(16) . . . . ?
C21 Si1 C24 C26 67.48(18) . . . . ?
C2 Si1 C24 C25 -177.95(17) . . . . ?
C27 Si1 C24 C25 67.41(19) . . . . ?
C21 Si1 C24 C25 -58.28(19) . . . . ?
C2 Si1 C27 C29 -63.83(17) . . . . ?
C21 Si1 C27 C29 175.76(15) . . . . ?
C24 Si1 C27 C29 51.31(17) . . . . ?
C2 Si1 C27 C28 60.52(16) . . . . ?
C21 Si1 C27 C28 -59.88(16) . . . . ?
C24 Si1 C27 C28 175.66(14) . . . . ?

_refine_diff_density_max         0.357
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_keb1
_database_code_depnum_ccdc_archive 'CCDC 1408362'
_audit_update_record             
;
2015-06-23 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '5 in manuscript'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H52 N4 Si2'
_chemical_formula_weight         500.91

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

_space_group_crystal_system      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                   7.8130(18)
_cell_length_b                   12.886(3)
_cell_length_c                   15.976(4)
_cell_angle_alpha                102.557(5)
_cell_angle_beta                 96.908(6)
_cell_angle_gamma                93.896(6)
_cell_volume                     1551.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2120
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      20.57

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_F_000             552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.136
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8442
_exptl_absorpt_correction_T_max  0.9566
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microsource'
_diffrn_measurement_device_type  'Bruker APEX-II Quazar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10797
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.319
_diffrn_reflns_theta_max         21.942
_diffrn_reflns_theta_full        21.942
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3777
_reflns_number_gt                2334
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0515P)²+0.8026P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3777
_refine_ls_number_parameters     359
_refine_ls_number_restraints     545
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1387
_refine_ls_wR_factor_gt          0.1219
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.011
_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_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 0.11769(15) 0.92697(10) 0.19782(8) 0.0273(4) Uani 1 1 d D U . . .
N12 N 0.0256(5) 0.8749(3) 0.4737(2) 0.0336(10) Uani 1 1 d D U . . .
H12 H 0.017(5) 0.919(2) 0.443(2) 0.012(11) Uiso 1 1 d D . . . .
N13 N 0.0561(5) 0.7372(3) 0.5720(3) 0.0362(11) Uani 1 1 d D U . . .
H13A H -0.037(4) 0.762(3) 0.560(3) 0.044(16) Uiso 1 1 d D . . . .
H13B H 0.055(6) 0.698(3) 0.607(2) 0.049(16) Uiso 1 1 d D . . . .
N15 N 0.6677(5) 0.7605(3) 0.5565(3) 0.0377(11) Uani 1 1 d D U . . .
H15 H 0.671(6) 0.724(3) 0.593(2) 0.042(16) Uiso 1 1 d D . . . .
N16 N 0.6276(5) 0.8670(3) 0.4335(2) 0.0300(10) Uani 1 1 d D U . . .
H16A H 0.721(4) 0.850(3) 0.456(3) 0.041(15) Uiso 1 1 d D . . . .
H16B H 0.635(5) 0.905(3) 0.398(2) 0.028(13) Uiso 1 1 d D U . . .
C1 C 0.2934(5) 0.9375(3) 0.3753(2) 0.0238(10) Uani 1 1 d . U . . .
H1A H 0.4047 0.9740 0.3685 0.029 Uiso 1 1 calc R U . . .
H1B H 0.2152 0.9930 0.3935 0.029 Uiso 1 1 calc R U . . .
C2 C 0.2129(5) 0.8658(3) 0.2879(2) 0.0271(11) Uani 1 1 d . U . . .
H2A H 0.1202 0.8166 0.2993 0.033 Uiso 1 1 calc R U . . .
H2B H 0.3033 0.8215 0.2655 0.033 Uiso 1 1 calc R U . . .
C3 C 0.3880(5) 0.6768(3) 0.6301(3) 0.0276(11) Uani 1 1 d . U . . .
C4 C 0.4233(5) 0.6205(4) 0.6791(3) 0.0329(12) Uani 1 1 d . U . . .
C11 C 0.3250(5) 0.8762(3) 0.4454(2) 0.0202(10) Uani 1 1 d . U . . .
C12 C 0.1799(5) 0.8451(3) 0.4847(2) 0.0231(10) Uani 1 1 d . U . . .
C13 C 0.2007(5) 0.7719(3) 0.5449(2) 0.0226(10) Uani 1 1 d . U . . .
C14 C 0.3620(5) 0.7452(3) 0.5703(2) 0.0218(10) Uani 1 1 d . U . . .
C15 C 0.5108(5) 0.7810(3) 0.5350(3) 0.0250(10) Uani 1 1 d . U . . .
C16 C 0.4840(5) 0.8455(3) 0.4688(2) 0.0202(10) Uani 1 1 d . U . . .
C21 C -0.0221(6) 0.8160(3) 0.1164(3) 0.0363(12) Uani 1 1 d D U . . .
H21 H -0.1333 0.8068 0.1403 0.044 Uiso 1 1 calc R U . . .
C22 C -0.0704(7) 0.8425(4) 0.0284(3) 0.0670(18) Uani 1 1 d D U . . .
H22A H -0.1177 0.9120 0.0366 0.080 Uiso 1 1 calc R U . . .
H22B H 0.0331 0.8453 -0.0005 0.080 Uiso 1 1 calc R U . . .
H22C H -0.1575 0.7873 -0.0074 0.080 Uiso 1 1 calc R U . . .
C23 C 0.0521(7) 0.7072(4) 0.1039(3) 0.0586(16) Uani 1 1 d D U . . .
H23A H 0.0828 0.6905 0.1605 0.070 Uiso 1 1 calc R U . . .
H23B H -0.0349 0.6518 0.0682 0.070 Uiso 1 1 calc R U . . .
H23C H 0.1557 0.7098 0.0751 0.070 Uiso 1 1 calc R U . . .
C24 C 0.2878(6) 0.9899(3) 0.1450(3) 0.0365(12) Uani 1 1 d D U . . .
H24 H 0.2242 1.0159 0.0966 0.044 Uiso 1 1 calc R U . . .
C25 C 0.4097(6) 0.9117(4) 0.1039(3) 0.0652(17) Uani 1 1 d D U . . .
H25A H 0.3412 0.8495 0.0650 0.078 Uiso 1 1 calc R U . . .
H25B H 0.4836 0.9471 0.0710 0.078 Uiso 1 1 calc R U . . .
H25C H 0.4823 0.8884 0.1495 0.078 Uiso 1 1 calc R U . . .
C26 C 0.3905(6) 1.0880(3) 0.2063(3) 0.0456(13) Uani 1 1 d D U . . .
H26A H 0.3101 1.1368 0.2318 0.055 Uiso 1 1 calc R U . . .
H26B H 0.4629 1.0657 0.2524 0.055 Uiso 1 1 calc R U . . .
H26C H 0.4642 1.1244 0.1739 0.055 Uiso 1 1 calc R U . . .
C27 C -0.0188(5) 1.0332(3) 0.2465(3) 0.0306(11) Uani 1 1 d D U . . .
H27 H 0.0582 1.0823 0.2958 0.037 Uiso 1 1 calc R U . . .
C28 C -0.0885(6) 1.1031(4) 0.1861(3) 0.0493(14) Uani 1 1 d D U . . .
H28A H 0.0074 1.1324 0.1612 0.059 Uiso 1 1 calc R U . . .
H28B H -0.1738 1.0598 0.1394 0.059 Uiso 1 1 calc R U . . .
H28C H -0.1436 1.1618 0.2190 0.059 Uiso 1 1 calc R U . . .
C29 C -0.1690(6) 0.9875(4) 0.2853(3) 0.0439(13) Uani 1 1 d D U . . .
H29A H -0.1247 0.9429 0.3239 0.053 Uiso 1 1 calc R U . . .
H29B H -0.2241 1.0462 0.3183 0.053 Uiso 1 1 calc R U . . .
H29C H -0.2542 0.9442 0.2387 0.053 Uiso 1 1 calc R U . . .
Si2 Si 0.50662(17) 0.53533(10) 0.74945(8) 0.0339(4) Uani 1 1 d D U . . .
C31 C 0.334(2) 0.4233(12) 0.7366(11) 0.049(5) Uani 0.395(18) 1 d D U P A 1
H31 H 0.2534 0.4534 0.7776 0.059 Uiso 0.395(18) 1 calc R U P A 1
C32 C 0.220(2) 0.3911(16) 0.6501(11) 0.050(5) Uani 0.395(18) 1 d D U P A 1
H32A H 0.1858 0.4553 0.6316 0.059 Uiso 0.395(18) 1 calc R U P A 1
H32B H 0.2842 0.3502 0.6071 0.059 Uiso 0.395(18) 1 calc R U P A 1
H32C H 0.1165 0.3470 0.6554 0.059 Uiso 0.395(18) 1 calc R U P A 1
C33 C 0.391(4) 0.3267(17) 0.7686(18) 0.047(7) Uani 0.395(18) 1 d D U P A 1
H33A H 0.4649 0.3505 0.8247 0.056 Uiso 0.395(18) 1 calc R U P A 1
H33B H 0.2893 0.2820 0.7749 0.056 Uiso 0.395(18) 1 calc R U P A 1
H33C H 0.4570 0.2852 0.7267 0.056 Uiso 0.395(18) 1 calc R U P A 1
C34 C 0.5225(7) 0.6146(4) 0.8639(3) 0.0518(14) Uani 1 1 d D U . . .
H34 H 0.5850 0.6855 0.8656 0.062 Uiso 1 1 calc R U . . .
C35 C 0.3465(8) 0.6374(5) 0.8913(4) 0.092(2) Uani 1 1 d D U . . .
H35A H 0.2799 0.6679 0.8481 0.111 Uiso 1 1 calc R U . . .
H35B H 0.2838 0.5707 0.8957 0.111 Uiso 1 1 calc R U . . .
H35C H 0.3623 0.6882 0.9476 0.111 Uiso 1 1 calc R U . . .
C36 C 0.6296(7) 0.5670(4) 0.9298(3) 0.0724(18) Uani 1 1 d D U . . .
H36A H 0.7423 0.5530 0.9110 0.087 Uiso 1 1 calc R U . . .
H36B H 0.6469 0.6174 0.9864 0.087 Uiso 1 1 calc R U . . .
H36C H 0.5684 0.5000 0.9344 0.087 Uiso 1 1 calc R U . . .
C37 C 0.7292(6) 0.5098(4) 0.7218(3) 0.0441(13) Uani 1 1 d D U . . .
H37 H 0.7755 0.4596 0.7567 0.053 Uiso 1 1 calc R U . . .
C38 C 0.7264(7) 0.4561(5) 0.6262(4) 0.083(2) Uani 1 1 d D U . . .
H38A H 0.6458 0.3911 0.6112 0.100 Uiso 1 1 calc R U . . .
H38B H 0.6887 0.5053 0.5903 0.100 Uiso 1 1 calc R U . . .
H38C H 0.8429 0.4376 0.6160 0.100 Uiso 1 1 calc R U . . .
C39 C 0.8550(6) 0.6113(4) 0.7454(3) 0.0560(15) Uani 1 1 d D U . . .
H39A H 0.8568 0.6456 0.8066 0.067 Uiso 1 1 calc R U . . .
H39B H 0.9715 0.5928 0.7352 0.067 Uiso 1 1 calc R U . . .
H39C H 0.8174 0.6605 0.7095 0.067 Uiso 1 1 calc R U . . .
C31B C 0.3838(14) 0.3975(8) 0.7166(9) 0.045(3) Uani 0.605(18) 1 d D U P A 2
H31B H 0.4267 0.3581 0.6632 0.055 Uiso 0.605(18) 1 calc R U P A 2
C32B C 0.1898(13) 0.4025(11) 0.6942(11) 0.063(4) Uani 0.605(18) 1 d D U P A 2
H32D H 0.1695 0.4433 0.6495 0.076 Uiso 0.605(18) 1 calc R U P A 2
H32E H 0.1323 0.3299 0.6727 0.076 Uiso 0.605(18) 1 calc R U P A 2
H32F H 0.1427 0.4376 0.7462 0.076 Uiso 0.605(18) 1 calc R U P A 2
C33B C 0.420(3) 0.3342(12) 0.7865(13) 0.056(5) Uani 0.605(18) 1 d D U P A 2
H33D H 0.5450 0.3319 0.7999 0.067 Uiso 0.605(18) 1 calc R U P A 2
H33E H 0.3738 0.3689 0.8389 0.067 Uiso 0.605(18) 1 calc R U P A 2
H33F H 0.3635 0.2612 0.7655 0.067 Uiso 0.605(18) 1 calc R U P A 2


_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 C27 1.884(4) . ?
Si1 C24 1.886(4) . ?
Si1 C2 1.887(4) . ?
Si1 C21 1.889(4) . ?
N12 C12 1.293(5) . ?
N12 H12 0.825(19) . ?
N13 C13 1.341(5) . ?
N13 H13A 0.83(2) . ?
N13 H13B 0.82(2) . ?
N15 C15 1.293(5) . ?
N15 H15 0.82(2) . ?
N16 C16 1.353(5) . ?
N16 H16A 0.83(2) . ?
N16 H16B 0.83(2) . ?
C1 C11 1.510(5) . ?
C1 C2 1.532(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.198(5) . ?
C3 C14 1.441(5) . ?
C4 Si2 1.830(4) . ?
C11 C16 1.364(5) . ?
C11 C12 1.435(5) . ?
C12 C13 1.490(5) . ?
C13 C14 1.366(5) . ?
C14 C15 1.442(5) . ?
C15 C16 1.486(5) . ?
C21 C22 1.528(5) . ?
C21 C23 1.536(6) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.528(5) . ?
C24 C25 1.532(6) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.533(5) . ?
C27 C28 1.536(5) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Si2 C31 1.866(11) . ?
Si2 C34 1.876(5) . ?
Si2 C37 1.878(5) . ?
Si2 C31B 1.896(8) . ?
C31 C32 1.511(13) . ?
C31 C33 1.518(13) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.521(6) . ?
C34 C36 1.524(6) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.530(6) . ?
C37 C39 1.530(6) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C31B C32B 1.524(11) . ?
C31B C33B 1.531(11) . ?
C31B H31B 1.0000 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 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
C27 Si1 C24 108.83(19) . . ?
C27 Si1 C2 107.34(19) . . ?
C24 Si1 C2 112.92(19) . . ?
C27 Si1 C21 110.4(2) . . ?
C24 Si1 C21 110.7(2) . . ?
C2 Si1 C21 106.54(18) . . ?
C12 N12 H12 114(3) . . ?
C13 N13 H13A 120(3) . . ?
C13 N13 H13B 124(3) . . ?
H13A N13 H13B 116(5) . . ?
C15 N15 H15 111(3) . . ?
C16 N16 H16A 117(3) . . ?
C16 N16 H16B 126(3) . . ?
H16A N16 H16B 116(4) . . ?
C11 C1 C2 112.8(3) . . ?
C11 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
C11 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C1 C2 Si1 120.2(3) . . ?
C1 C2 H2A 107.3 . . ?
Si1 C2 H2A 107.3 . . ?
C1 C2 H2B 107.3 . . ?
Si1 C2 H2B 107.3 . . ?
H2A C2 H2B 106.9 . . ?
C4 C3 C14 174.8(4) . . ?
C3 C4 Si2 172.2(4) . . ?
C16 C11 C12 119.7(4) . . ?
C16 C11 C1 122.1(4) . . ?
C12 C11 C1 118.2(3) . . ?
N12 C12 C11 126.3(4) . . ?
N12 C12 C13 113.9(4) . . ?
C11 C12 C13 119.7(4) . . ?
N13 C13 C14 123.9(4) . . ?
N13 C13 C12 116.5(4) . . ?
C14 C13 C12 119.6(4) . . ?
C13 C14 C3 121.3(4) . . ?
C13 C14 C15 120.9(4) . . ?
C3 C14 C15 117.8(3) . . ?
N15 C15 C14 124.7(4) . . ?
N15 C15 C16 116.9(4) . . ?
C14 C15 C16 118.4(3) . . ?
N16 C16 C11 124.4(4) . . ?
N16 C16 C15 114.3(3) . . ?
C11 C16 C15 121.3(4) . . ?
C22 C21 C23 109.7(4) . . ?
C22 C21 Si1 113.6(3) . . ?
C23 C21 Si1 114.2(3) . . ?
C22 C21 H21 106.2 . . ?
C23 C21 H21 106.2 . . ?
Si1 C21 H21 106.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C25 110.9(4) . . ?
C26 C24 Si1 112.3(3) . . ?
C25 C24 Si1 114.0(3) . . ?
C26 C24 H24 106.4 . . ?
C25 C24 H24 106.4 . . ?
Si1 C24 H24 106.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C28 109.4(3) . . ?
C29 C27 Si1 112.3(3) . . ?
C28 C27 Si1 115.4(3) . . ?
C29 C27 H27 106.4 . . ?
C28 C27 H27 106.4 . . ?
Si1 C27 H27 106.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C4 Si2 C31 106.0(5) . . ?
C4 Si2 C34 107.0(2) . . ?
C31 Si2 C34 106.5(6) . . ?
C4 Si2 C37 105.5(2) . . ?
C31 Si2 C37 121.3(7) . . ?
C34 Si2 C37 109.8(2) . . ?
C4 Si2 C31B 110.6(3) . . ?
C34 Si2 C31B 119.9(5) . . ?
C37 Si2 C31B 103.2(5) . . ?
C32 C31 C33 111.7(15) . . ?
C32 C31 Si2 116.5(12) . . ?
C33 C31 Si2 115.5(13) . . ?
C32 C31 H31 103.7 . . ?
C33 C31 H31 103.7 . . ?
Si2 C31 H31 103.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C36 110.8(4) . . ?
C35 C34 Si2 112.7(4) . . ?
C36 C34 Si2 113.9(4) . . ?
C35 C34 H34 106.2 . . ?
C36 C34 H34 106.2 . . ?
Si2 C34 H34 106.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 109.5(4) . . ?
C38 C37 Si2 112.2(3) . . ?
C39 C37 Si2 112.6(3) . . ?
C38 C37 H37 107.4 . . ?
C39 C37 H37 107.4 . . ?
Si2 C37 H37 107.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C32B C31B C33B 110.7(13) . . ?
C32B C31B Si2 112.0(9) . . ?
C33B C31B Si2 111.4(9) . . ?
C32B C31B H31B 107.5 . . ?
C33B C31B H31B 107.5 . . ?
Si2 C31B H31B 107.5 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 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
C11 C1 C2 Si1 166.7(3) . . . . ?
C27 Si1 C2 C1 -45.5(4) . . . . ?
C24 Si1 C2 C1 74.5(4) . . . . ?
C21 Si1 C2 C1 -163.8(3) . . . . ?
C2 C1 C11 C16 99.0(5) . . . . ?
C2 C1 C11 C12 -77.8(5) . . . . ?
C16 C11 C12 N12 174.5(4) . . . . ?
C1 C11 C12 N12 -8.7(6) . . . . ?
C16 C11 C12 C13 -5.3(6) . . . . ?
C1 C11 C12 C13 171.5(3) . . . . ?
N12 C12 C13 N13 7.1(5) . . . . ?
C11 C12 C13 N13 -173.1(4) . . . . ?
N12 C12 C13 C14 -172.0(4) . . . . ?
C11 C12 C13 C14 7.8(6) . . . . ?
N13 C13 C14 C3 -0.5(6) . . . . ?
C12 C13 C14 C3 178.5(4) . . . . ?
N13 C13 C14 C15 176.7(4) . . . . ?
C12 C13 C14 C15 -4.3(6) . . . . ?
C13 C14 C15 N15 179.0(4) . . . . ?
C3 C14 C15 N15 -3.7(6) . . . . ?
C13 C14 C15 C16 -1.4(6) . . . . ?
C3 C14 C15 C16 175.9(3) . . . . ?
C12 C11 C16 N16 177.4(4) . . . . ?
C1 C11 C16 N16 0.7(6) . . . . ?
C12 C11 C16 C15 -0.5(6) . . . . ?
C1 C11 C16 C15 -177.2(3) . . . . ?
N15 C15 C16 N16 5.5(6) . . . . ?
C14 C15 C16 N16 -174.1(4) . . . . ?
N15 C15 C16 C11 -176.4(4) . . . . ?
C14 C15 C16 C11 4.0(6) . . . . ?
C27 Si1 C21 C22 79.4(4) . . . . ?
C24 Si1 C21 C22 -41.2(4) . . . . ?
C2 Si1 C21 C22 -164.4(4) . . . . ?
C27 Si1 C21 C23 -153.7(3) . . . . ?
C24 Si1 C21 C23 85.7(4) . . . . ?
C2 Si1 C21 C23 -37.4(4) . . . . ?
C27 Si1 C24 C26 52.0(4) . . . . ?
C2 Si1 C24 C26 -67.1(4) . . . . ?
C21 Si1 C24 C26 173.6(3) . . . . ?
C27 Si1 C24 C25 179.2(3) . . . . ?
C2 Si1 C24 C25 60.1(4) . . . . ?
C21 Si1 C24 C25 -59.3(4) . . . . ?
C24 Si1 C27 C29 175.9(3) . . . . ?
C2 Si1 C27 C29 -61.5(3) . . . . ?
C21 Si1 C27 C29 54.2(3) . . . . ?
C24 Si1 C27 C28 49.6(4) . . . . ?
C2 Si1 C27 C28 172.1(3) . . . . ?
C21 Si1 C27 C28 -72.1(3) . . . . ?
C4 Si2 C31 C32 30(2) . . . . ?
C34 Si2 C31 C32 143.3(17) . . . . ?
C37 Si2 C31 C32 -90.3(18) . . . . ?
C4 Si2 C31 C33 163.7(16) . . . . ?
C34 Si2 C31 C33 -82.6(18) . . . . ?
C37 Si2 C31 C33 43.7(19) . . . . ?
C4 Si2 C34 C35 66.6(4) . . . . ?
C31 Si2 C34 C35 -46.4(7) . . . . ?
C37 Si2 C34 C35 -179.4(4) . . . . ?
C31B Si2 C34 C35 -60.3(6) . . . . ?
C4 Si2 C34 C36 -166.0(4) . . . . ?
C31 Si2 C34 C36 81.0(7) . . . . ?
C37 Si2 C34 C36 -52.0(4) . . . . ?
C31B Si2 C34 C36 67.1(6) . . . . ?
C4 Si2 C37 C38 -58.7(4) . . . . ?
C31 Si2 C37 C38 61.5(7) . . . . ?
C34 Si2 C37 C38 -173.7(4) . . . . ?
C31B Si2 C37 C38 57.4(5) . . . . ?
C4 Si2 C37 C39 65.4(4) . . . . ?
C31 Si2 C37 C39 -174.4(6) . . . . ?
C34 Si2 C37 C39 -49.5(4) . . . . ?
C31B Si2 C37 C39 -178.5(5) . . . . ?
C4 Si2 C31B C32B -41.6(14) . . . . ?
C34 Si2 C31B C32B 83.6(12) . . . . ?
C37 Si2 C31B C32B -154.0(12) . . . . ?
C4 Si2 C31B C33B -166.2(12) . . . . ?
C34 Si2 C31B C33B -41.0(14) . . . . ?
C37 Si2 C31B C33B 81.4(13) . . . . ?

_refine_diff_density_max         0.217
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.050


# start Validation Reply Form
_vrf_THETM01_keb1                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: It's regrettable, but despite using a high intensity radiation 
source and low data collection temperature this was the best resolution we 
could achieve. That doesn't render the structure questionable or even 
worthless. The data to parameter ratio is with a value >10 still very 
acceptable. 
;
####################################################################### 
# 
# 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_keb5
_database_code_depnum_ccdc_archive 'CCDC 1408363'
_audit_update_record             
;
2015-06-23 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '6 in manuscript'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H48 N4 Si2'
_chemical_formula_weight         496.88

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

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

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

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

_cell_length_a                   19.958(2)
_cell_length_b                   14.9301(16)
_cell_length_c                   14.7268(16)
_cell_angle_alpha                90
_cell_angle_beta                 132.098(2)
_cell_angle_gamma                90
_cell_volume                     3256.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3027
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      26.37

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.129
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.672858
_exptl_absorpt_correction_T_max  0.957878
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microsource'
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10051
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         1.937
_diffrn_reflns_theta_max         25.037
_diffrn_reflns_theta_full        25.037
_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             2866
_reflns_number_gt                1938
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0842P)²+8.3942P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2866
_refine_ls_number_parameters     248
_refine_ls_number_restraints     570
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0863
_refine_ls_wR_factor_ref         0.2535
_refine_ls_wR_factor_gt          0.2388
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.137
_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_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 0.74702(13) 0.54485(10) 0.83126(13) 0.0901(7) Uani 1 1 d D U . . .
C1 C 0.7400(3) 0.6477(3) 0.6561(4) 0.0656(12) Uani 1 1 d . U . . .
C2 C 0.7464(5) 0.6070(4) 0.7214(5) 0.117(2) Uani 1 1 d D U . . .
C21 C 0.7030(8) 0.4293(6) 0.7648(11) 0.094(3) Uani 0.616(10) 1 d D U P A 1
H21 H 0.7049 0.3941 0.8242 0.113 Uiso 0.616(10) 1 calc R U P A 1
C22 C 0.7606(9) 0.3785(7) 0.7475(12) 0.109(4) Uani 0.616(10) 1 d D U P A 1
H22A H 0.8236 0.3778 0.8249 0.164 Uiso 0.616(10) 1 calc R U P A 1
H22B H 0.7384 0.3169 0.7219 0.164 Uiso 0.616(10) 1 calc R U P A 1
H22C H 0.7564 0.4085 0.6846 0.164 Uiso 0.616(10) 1 calc R U P A 1
C23 C 0.6052(8) 0.4297(9) 0.6434(11) 0.110(4) Uani 0.616(10) 1 d D U P A 1
H23A H 0.5677 0.4620 0.6533 0.164 Uiso 0.616(10) 1 calc R U P A 1
H23B H 0.6015 0.4595 0.5809 0.164 Uiso 0.616(10) 1 calc R U P A 1
H23C H 0.5835 0.3680 0.6181 0.164 Uiso 0.616(10) 1 calc R U P A 1
C24 C 0.8708(7) 0.5388(7) 0.9735(9) 0.116(4) Uani 0.616(10) 1 d D U P A 1
H24 H 0.9025 0.5180 0.9460 0.139 Uiso 0.616(10) 1 calc R U P A 1
C25 C 0.8911(11) 0.4708(11) 1.0634(13) 0.185(8) Uani 0.616(10) 1 d D U P A 1
H25A H 0.8651 0.4130 1.0222 0.277 Uiso 0.616(10) 1 calc R U P A 1
H25B H 0.9567 0.4647 1.1296 0.277 Uiso 0.616(10) 1 calc R U P A 1
H25C H 0.8649 0.4901 1.0974 0.277 Uiso 0.616(10) 1 calc R U P A 1
C26 C 0.9094(12) 0.6332(11) 1.0302(16) 0.149(7) Uani 0.616(10) 1 d D U P A 1
H26A H 0.8938 0.6746 0.9668 0.224 Uiso 0.616(10) 1 calc R U P A 1
H26B H 0.8834 0.6550 1.0636 0.224 Uiso 0.616(10) 1 calc R U P A 1
H26C H 0.9752 0.6296 1.0958 0.224 Uiso 0.616(10) 1 calc R U P A 1
C27 C 0.6753(10) 0.6015(10) 0.8492(13) 0.131(5) Uani 0.616(10) 1 d D U P A 1
H27 H 0.7201 0.6432 0.9181 0.158 Uiso 0.616(10) 1 calc R U P A 1
C28 C 0.6036(11) 0.6670(11) 0.7548(17) 0.168(6) Uani 0.616(10) 1 d D U P A 1
H28A H 0.6248 0.7004 0.7208 0.252 Uiso 0.616(10) 1 calc R U P A 1
H28B H 0.5483 0.6344 0.6891 0.252 Uiso 0.616(10) 1 calc R U P A 1
H28C H 0.5911 0.7089 0.7932 0.252 Uiso 0.616(10) 1 calc R U P A 1
C29 C 0.6477(16) 0.5461(13) 0.908(2) 0.154(7) Uani 0.616(10) 1 d D U P A 1
H29A H 0.6966 0.5048 0.9679 0.231 Uiso 0.616(10) 1 calc R U P A 1
H29B H 0.6358 0.5863 0.9480 0.231 Uiso 0.616(10) 1 calc R U P A 1
H29C H 0.5929 0.5119 0.8438 0.231 Uiso 0.616(10) 1 calc R U P A 1
C11 C 0.7438(2) 0.6973(2) 0.5757(3) 0.0443(9) Uani 1 1 d . U . . .
C12 C 0.6661(2) 0.7226(2) 0.4626(3) 0.0434(9) Uani 1 1 d . U . . .
C13 C 0.6689(2) 0.7739(2) 0.3794(3) 0.0453(9) Uani 1 1 d . U . . .
N12 N 0.5837(2) 0.7020(3) 0.4189(4) 0.0629(10) Uani 1 1 d . U . . .
H12A H 0.579(3) 0.675(4) 0.466(5) 0.091(18) Uiso 1 1 d . . . . .
H12B H 0.531(3) 0.729(3) 0.346(4) 0.065(12) Uiso 1 1 d . . . . .
N13 N 0.5929(2) 0.7871(3) 0.2702(3) 0.0691(11) Uani 1 1 d . U . . .
H13 H 0.605(3) 0.814(3) 0.227(4) 0.081(15) Uiso 1 1 d . . . . .
C21B C 0.7461(14) 0.4232(8) 0.8087(19) 0.120(6) Uani 0.384(10) 1 d D U P A 2
H21B H 0.7459 0.3927 0.8690 0.144 Uiso 0.384(10) 1 calc R U P A 2
C22B C 0.8323(17) 0.3939(15) 0.838(3) 0.174(9) Uani 0.384(10) 1 d D U P A 2
H22D H 0.8852 0.4136 0.9206 0.261 Uiso 0.384(10) 1 calc R U P A 2
H22E H 0.8331 0.3285 0.8330 0.261 Uiso 0.384(10) 1 calc R U P A 2
H22F H 0.8339 0.4209 0.7787 0.261 Uiso 0.384(10) 1 calc R U P A 2
C23B C 0.6587(17) 0.3956(13) 0.6803(18) 0.132(7) Uani 0.384(10) 1 d D U P A 2
H23D H 0.6064 0.4163 0.6678 0.198 Uiso 0.384(10) 1 calc R U P A 2
H23E H 0.6574 0.4226 0.6185 0.198 Uiso 0.384(10) 1 calc R U P A 2
H23F H 0.6565 0.3302 0.6728 0.198 Uiso 0.384(10) 1 calc R U P A 2
C24B C 0.8445(11) 0.5847(15) 0.9910(10) 0.132(6) Uani 0.384(10) 1 d D U P A 2
H24B H 0.8206 0.6414 0.9963 0.158 Uiso 0.384(10) 1 calc R U P A 2
C25B C 0.8662(16) 0.5294(17) 1.0935(15) 0.140(8) Uani 0.384(10) 1 d D U P A 2
H25D H 0.8100 0.5113 1.0723 0.209 Uiso 0.384(10) 1 calc R U P A 2
H25E H 0.9000 0.4759 1.1058 0.209 Uiso 0.384(10) 1 calc R U P A 2
H25F H 0.9028 0.5649 1.1689 0.209 Uiso 0.384(10) 1 calc R U P A 2
C26B C 0.9267(17) 0.617(3) 1.013(3) 0.170(13) Uani 0.384(10) 1 d D U P A 2
H26D H 0.9068 0.6525 0.9421 0.255 Uiso 0.384(10) 1 calc R U P A 2
H26E H 0.9645 0.6546 1.0864 0.255 Uiso 0.384(10) 1 calc R U P A 2
H26F H 0.9617 0.5656 1.0234 0.255 Uiso 0.384(10) 1 calc R U P A 2
C27B C 0.6419(11) 0.5823(11) 0.7999(19) 0.121(6) Uani 0.384(10) 1 d D U P A 2
H27B H 0.5882 0.5866 0.7101 0.145 Uiso 0.384(10) 1 calc R U P A 2
C28B C 0.6689(19) 0.6764(12) 0.865(2) 0.155(8) Uani 0.384(10) 1 d D U P A 2
H28D H 0.6799 0.7185 0.8247 0.233 Uiso 0.384(10) 1 calc R U P A 2
H28E H 0.6197 0.6990 0.8581 0.233 Uiso 0.384(10) 1 calc R U P A 2
H28F H 0.7238 0.6703 0.9510 0.233 Uiso 0.384(10) 1 calc R U P A 2
C29B C 0.625(2) 0.5170(18) 0.864(3) 0.137(10) Uani 0.384(10) 1 d D U P A 2
H29D H 0.6080 0.4581 0.8249 0.205 Uiso 0.384(10) 1 calc R U P A 2
H29E H 0.6799 0.5114 0.9507 0.205 Uiso 0.384(10) 1 calc R U P A 2
H29F H 0.5758 0.5402 0.8577 0.205 Uiso 0.384(10) 1 calc R U P A 2


_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 C27 1.828(9) . ?
Si1 C21B 1.845(12) . ?
Si1 C2 1.858(5) . ?
Si1 C24B 1.881(12) . ?
Si1 C21 1.885(8) . ?
Si1 C24 1.887(9) . ?
Si1 C27B 1.904(12) . ?
C1 C2 1.071(6) . ?
C1 C11 1.440(6) . ?
C21 C23 1.526(11) . ?
C21 C22 1.532(11) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.493(11) . ?
C24 C26 1.554(13) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.507(12) . ?
C27 C29 1.536(11) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C11 C12 1.363(5) . ?
C11 C13 1.455(5) 7_666 ?
C12 N12 1.339(5) . ?
C12 C13 1.478(5) . ?
C13 N13 1.287(5) . ?
C13 C11 1.455(5) 7_666 ?
N12 H12A 0.86(5) . ?
N12 H12B 0.95(4) . ?
N13 H13 0.91(5) . ?
C21B C22B 1.532(14) . ?
C21B C23B 1.538(13) . ?
C21B H21B 1.0000 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B C25B 1.506(13) . ?
C24B C26B 1.526(14) . ?
C24B H24B 1.0000 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B C29B 1.548(13) . ?
C27B C28B 1.576(14) . ?
C27B H27B 1.0000 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 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
C27 Si1 C2 110.3(5) . . ?
C21B Si1 C2 110.0(7) . . ?
C21B Si1 C24B 114.5(8) . . ?
C2 Si1 C24B 109.2(5) . . ?
C27 Si1 C21 111.2(6) . . ?
C2 Si1 C21 106.0(4) . . ?
C27 Si1 C24 115.6(6) . . ?
C2 Si1 C24 103.3(4) . . ?
C21 Si1 C24 109.8(5) . . ?
C21B Si1 C27B 111.6(8) . . ?
C2 Si1 C27B 106.2(6) . . ?
C24B Si1 C27B 105.0(8) . . ?
C2 C1 C11 171.8(6) . . ?
C1 C2 Si1 173.2(7) . . ?
C23 C21 C22 108.7(9) . . ?
C23 C21 Si1 112.9(7) . . ?
C22 C21 Si1 113.5(7) . . ?
C23 C21 H21 107.1 . . ?
C22 C21 H21 107.1 . . ?
Si1 C21 H21 107.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 113.5(11) . . ?
C25 C24 Si1 113.1(9) . . ?
C26 C24 Si1 111.1(10) . . ?
C25 C24 H24 106.2 . . ?
C26 C24 H24 106.2 . . ?
Si1 C24 H24 106.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C29 113.0(12) . . ?
C28 C27 Si1 121.2(9) . . ?
C29 C27 Si1 116.2(10) . . ?
C28 C27 H27 100.4 . . ?
C29 C27 H27 100.4 . . ?
Si1 C27 H27 100.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C12 C11 C1 120.3(3) . . ?
C12 C11 C13 120.5(3) . 7_666 ?
C1 C11 C13 119.0(3) . 7_666 ?
N12 C12 C11 123.2(4) . . ?
N12 C12 C13 115.9(3) . . ?
C11 C12 C13 120.9(3) . . ?
N13 C13 C11 124.9(4) . 7_666 ?
N13 C13 C12 116.6(3) . . ?
C11 C13 C12 118.4(3) 7_666 . ?
C12 N12 H12A 119(3) . . ?
C12 N12 H12B 121(2) . . ?
H12A N12 H12B 118(4) . . ?
C13 N13 H13 108(3) . . ?
C22B C21B C23B 113.8(16) . . ?
C22B C21B Si1 110.9(12) . . ?
C23B C21B Si1 110.6(11) . . ?
C22B C21B H21B 107.1 . . ?
C23B C21B H21B 107.1 . . ?
Si1 C21B H21B 107.1 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C25B C24B C26B 114.7(17) . . ?
C25B C24B Si1 116.2(12) . . ?
C26B C24B Si1 115.3(14) . . ?
C25B C24B H24B 102.6 . . ?
C26B C24B H24B 102.6 . . ?
Si1 C24B H24B 102.6 . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C24B C26B H26D 109.5 . . ?
C24B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C24B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C29B C27B C28B 108.5(15) . . ?
C29B C27B Si1 109.0(13) . . ?
C28B C27B Si1 103.9(12) . . ?
C29B C27B H27B 111.7 . . ?
C28B C27B H27B 111.7 . . ?
Si1 C27B H27B 111.7 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 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
C27 Si1 C21 C23 55.7(9) . . . . ?
C2 Si1 C21 C23 -64.2(8) . . . . ?
C24 Si1 C21 C23 -175.2(8) . . . . ?
C27 Si1 C21 C22 179.9(8) . . . . ?
C2 Si1 C21 C22 60.1(9) . . . . ?
C24 Si1 C21 C22 -50.9(10) . . . . ?
C27 Si1 C24 C25 75.4(12) . . . . ?
C2 Si1 C24 C25 -164.1(10) . . . . ?
C21 Si1 C24 C25 -51.4(12) . . . . ?
C27 Si1 C24 C26 -53.6(14) . . . . ?
C2 Si1 C24 C26 66.9(12) . . . . ?
C21 Si1 C24 C26 179.6(11) . . . . ?
C2 Si1 C27 C28 19.8(18) . . . . ?
C21 Si1 C27 C28 -97.5(16) . . . . ?
C24 Si1 C27 C28 136.4(15) . . . . ?
C2 Si1 C27 C29 163.5(12) . . . . ?
C21 Si1 C27 C29 46.2(14) . . . . ?
C24 Si1 C27 C29 -79.8(14) . . . . ?
C1 C11 C12 N12 -1.4(6) . . . . ?
C13 C11 C12 N12 -176.4(4) 7_666 . . . ?
C1 C11 C12 C13 179.7(4) . . . . ?
C13 C11 C12 C13 4.7(6) 7_666 . . . ?
N12 C12 C13 N13 -5.7(5) . . . . ?
C11 C12 C13 N13 173.3(4) . . . . ?
N12 C12 C13 C11 176.5(3) . . . 7_666 ?
C11 C12 C13 C11 -4.6(6) . . . 7_666 ?
C2 Si1 C21B C22B 64.0(15) . . . . ?
C24B Si1 C21B C22B -59.3(17) . . . . ?
C27B Si1 C21B C22B -178.4(15) . . . . ?
C2 Si1 C21B C23B -63.2(14) . . . . ?
C24B Si1 C21B C23B 173.5(13) . . . . ?
C27B Si1 C21B C23B 54.4(16) . . . . ?
C21B Si1 C24B C25B -45(2) . . . . ?
C2 Si1 C24B C25B -168.4(15) . . . . ?
C27B Si1 C24B C25B 78.1(18) . . . . ?
C21B Si1 C24B C26B 94(2) . . . . ?
C2 Si1 C24B C26B -30(2) . . . . ?
C27B Si1 C24B C26B -144(2) . . . . ?

_refine_diff_density_max         0.278
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_keb2
_database_code_depnum_ccdc_archive 'CCDC 1408364'
_audit_update_record             
;
2015-06-23 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '8 in manuscript'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H28 N4 Si'
_chemical_formula_weight         340.54

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

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

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

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

_cell_length_a                   37.446(8)
_cell_length_b                   7.8246(18)
_cell_length_c                   30.575(7)
_cell_angle_alpha                90
_cell_angle_beta                 116.744(5)
_cell_angle_gamma                90
_cell_volume                     8000(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    571
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      14.52

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_F_000             2944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.125
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8220
_exptl_absorpt_correction_T_max  0.9562
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microsource'
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15868
_diffrn_reflns_av_unetI/netI     0.1107
_diffrn_reflns_av_R_equivalents  0.1858
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.218
_diffrn_reflns_theta_max         17.222
_diffrn_reflns_theta_full        17.222
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2428
_reflns_number_gt                1347
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0526P)²+60.2147P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2428
_refine_ls_number_parameters     474
_refine_ls_number_restraints     1175
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_ref         0.1739
_refine_ls_wR_factor_gt          0.1343
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      0.870
_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_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_1 Si 0.63487(10) 0.1414(5) 0.87048(13) 0.0490(12) Uani 1 1 d D U . . .
C1_1 C 0.6688(3) 0.1900(13) 0.7980(4) 0.028(3) Uani 1 1 d D U . . .
C2_1 C 0.6568(3) 0.1817(14) 0.8281(4) 0.035(3) Uani 1 1 d D U . . .
C3_1 C 0.7282(3) 0.1740(13) 0.6547(4) 0.022(3) Uani 1 1 d D U . . .
C4_1 C 0.7401(3) 0.1633(15) 0.6257(4) 0.040(4) Uani 1 1 d D U . . .
H4_1 H 0.7498 0.1546 0.6019 0.048 Uiso 1 1 calc R U . . .
C11_1 C 0.6839(3) 0.1899(12) 0.7625(3) 0.021(3) Uani 1 1 d D U . . .
C12_1 C 0.6916(3) 0.3467(13) 0.7439(3) 0.020(3) Uani 1 1 d D U . . .
C13_1 C 0.7061(3) 0.3380(13) 0.7064(3) 0.024(3) Uani 1 1 d D U . . .
C14_1 C 0.7125(3) 0.1829(12) 0.6895(3) 0.018(3) Uani 1 1 d D U . . .
C15_1 C 0.7042(3) 0.0237(13) 0.7077(3) 0.023(3) Uani 1 1 d D U . . .
C16_1 C 0.6899(3) 0.0342(13) 0.7456(4) 0.023(3) Uani 1 1 d D U . . .
N12_1 N 0.6865(2) 0.4967(10) 0.7582(3) 0.033(3) Uani 1 1 d D U . . .
H12A_1 H 0.6779 0.5063 0.7806 0.040 Uiso 1 1 calc R U . . .
H12B_1 H 0.6917 0.5890 0.7456 0.040 Uiso 0 1 calc R U P . .
N13_1 N 0.7118(2) 0.4878(10) 0.6899(3) 0.032(3) Uani 1 1 d D U . . .
H13A_1 H 0.7200 0.4914 0.6672 0.039 Uiso 1 1 calc R U . . .
H13B_1 H 0.7073 0.5833 0.7018 0.039 Uiso 1 1 calc R U . . .
N15_1 N 0.7087(2) -0.1261(10) 0.6930(3) 0.029(3) Uani 1 1 d D U . . .
H15A_1 H 0.7174 -0.1359 0.6707 0.035 Uiso 1 1 calc R U . . .
H15B_1 H 0.7032 -0.2182 0.7053 0.035 Uiso 0 1 calc R U P . .
N16_1 N 0.6822(2) -0.1153(10) 0.7604(3) 0.036(3) Uani 1 1 d D U . . .
H16A_1 H 0.6728 -0.1182 0.7820 0.043 Uiso 1 1 calc R U . . .
H16B_1 H 0.6866 -0.2112 0.7485 0.043 Uiso 1 1 calc R U . . .
C21_1 C 0.6401(3) 0.3387(14) 0.9085(4) 0.064(4) Uani 1 1 d D U . . .
H21_1 H 0.6319 0.3056 0.9343 0.077 Uiso 1 1 calc R U . . .
C22_1 C 0.6123(4) 0.4803(15) 0.8789(5) 0.096(5) Uani 1 1 d D U . . .
H22A_1 H 0.5849 0.4368 0.8624 0.143 Uiso 1 1 calc R U . . .
H22B_1 H 0.6137 0.5747 0.9006 0.143 Uiso 1 1 calc R U . . .
H22C_1 H 0.6204 0.5213 0.8543 0.143 Uiso 1 1 calc R U . . .
C23_1 C 0.6836(3) 0.3974(18) 0.9353(5) 0.114(6) Uani 1 1 d D U . . .
H23A_1 H 0.7005 0.3016 0.9540 0.170 Uiso 1 1 calc R U . . .
H23B_1 H 0.6925 0.4374 0.9114 0.170 Uiso 1 1 calc R U . . .
H23C_1 H 0.6858 0.4908 0.9578 0.170 Uiso 1 1 calc R U . . .
C24_1 C 0.5802(3) 0.0971(16) 0.8304(4) 0.072(4) Uani 1 1 d D U . . .
H24_1 H 0.5692 0.2014 0.8098 0.086 Uiso 1 1 calc R U . . .
C25_1 C 0.5561(4) 0.072(2) 0.8590(5) 0.126(7) Uani 1 1 d D U . . .
H25A_1 H 0.5613 0.1675 0.8819 0.189 Uiso 1 1 calc R U . . .
H25B_1 H 0.5275 0.0689 0.8362 0.189 Uiso 1 1 calc R U . . .
H25C_1 H 0.5639 -0.0353 0.8773 0.189 Uiso 1 1 calc R U . . .
C26_1 C 0.5720(4) -0.0495(17) 0.7955(5) 0.096(5) Uani 1 1 d D U . . .
H26A_1 H 0.5874 -0.0347 0.7770 0.145 Uiso 1 1 calc R U . . .
H26B_1 H 0.5798 -0.1569 0.8139 0.145 Uiso 1 1 calc R U . . .
H26C_1 H 0.5434 -0.0527 0.7728 0.145 Uiso 1 1 calc R U . . .
C27_1 C 0.6637(7) -0.040(3) 0.9111(8) 0.076(7) Uani 0.410(15) 1 d D U P A 1
H27_1 H 0.6442 -0.1040 0.9190 0.091 Uiso 0.410(15) 1 calc R U P A 1
C28_1 C 0.6974(9) 0.017(4) 0.9604(9) 0.102(12) Uani 0.410(15) 1 d D U P A 1
H28A_1 H 0.6869 0.0983 0.9760 0.152 Uiso 0.410(15) 1 calc R U P A 1
H28B_1 H 0.7082 -0.0832 0.9816 0.152 Uiso 0.410(15) 1 calc R U P A 1
H28C_1 H 0.7187 0.0712 0.9550 0.152 Uiso 0.410(15) 1 calc R U P A 1
C29_1 C 0.6788(11) -0.167(4) 0.8856(11) 0.097(11) Uani 0.410(15) 1 d D U P A 1
H29A_1 H 0.6566 -0.2008 0.8543 0.146 Uiso 0.410(15) 1 calc R U P A 1
H29B_1 H 0.6999 -0.1137 0.8797 0.146 Uiso 0.410(15) 1 calc R U P A 1
H29C_1 H 0.6895 -0.2680 0.9064 0.146 Uiso 0.410(15) 1 calc R U P A 1
C27B_1 C 0.6601(6) -0.056(3) 0.9063(7) 0.073(6) Uani 0.590(15) 1 d D U P A 2
H27B_1 H 0.6465 -0.1552 0.8845 0.087 Uiso 0.590(15) 1 calc R U P A 2
C28B_1 C 0.6539(7) -0.078(3) 0.9520(7) 0.094(9) Uani 0.590(15) 1 d D U P A 2
H28D_1 H 0.6254 -0.0661 0.9432 0.141 Uiso 0.590(15) 1 calc R U P A 2
H28E_1 H 0.6631 -0.1920 0.9659 0.141 Uiso 0.590(15) 1 calc R U P A 2
H28F_1 H 0.6692 0.0090 0.9762 0.141 Uiso 0.590(15) 1 calc R U P A 2
C29B_1 C 0.7046(5) -0.075(3) 0.9206(8) 0.076(8) Uani 0.590(15) 1 d D U P A 2
H29D_1 H 0.7089 -0.0612 0.8915 0.115 Uiso 0.590(15) 1 calc R U P A 2
H29E_1 H 0.7197 0.0120 0.9449 0.115 Uiso 0.590(15) 1 calc R U P A 2
H29F_1 H 0.7136 -0.1891 0.9346 0.115 Uiso 0.590(15) 1 calc R U P A 2
C1_2 C 0.5318(3) 0.6543(13) 0.4454(4) 0.032(3) Uani 1 1 d D U . . .
C2_2 C 0.4986(3) 0.6261(13) 0.4151(4) 0.033(3) Uani 1 1 d D U . . .
C3_2 C 0.6979(3) 0.6982(13) 0.5783(4) 0.023(3) Uani 1 1 d D U . . .
C4_2 C 0.7324(3) 0.7061(14) 0.6030(4) 0.038(4) Uani 1 1 d D U . . .
H4_2 H 0.7605 0.7126 0.6230 0.045 Uiso 1 1 calc R U . . .
C11_2 C 0.5726(3) 0.6711(12) 0.4804(4) 0.027(3) Uani 1 1 d D U . . .
C12_2 C 0.5956(3) 0.5153(13) 0.4975(4) 0.028(3) Uani 1 1 d D U . . .
C13_2 C 0.6385(3) 0.5303(13) 0.5317(4) 0.025(3) Uani 1 1 d D U . . .
C14_2 C 0.6560(3) 0.6875(12) 0.5474(4) 0.023(3) Uani 1 1 d D U . . .
C15_2 C 0.6322(3) 0.8429(13) 0.5327(4) 0.028(3) Uani 1 1 d D U . . .
C16_2 C 0.5894(3) 0.8263(13) 0.4968(4) 0.026(3) Uani 1 1 d D U . . .
N12_2 N 0.5818(2) 0.3641(11) 0.4843(3) 0.041(3) Uani 1 1 d D U . . .
H12A_2 H 0.5565 0.3494 0.4633 0.050 Uiso 1 1 calc R U . . .
H12B_2 H 0.5976 0.2750 0.4962 0.050 Uiso 0 1 calc R U P . .
N13_2 N 0.6582(2) 0.3816(10) 0.5461(3) 0.042(3) Uani 1 1 d D U . . .
H13A_2 H 0.6839 0.3812 0.5667 0.051 Uiso 1 1 calc R U . . .
H13B_2 H 0.6455 0.2844 0.5349 0.051 Uiso 1 1 calc R U . . .
N15_2 N 0.6461(2) 0.9938(11) 0.5468(3) 0.048(3) Uani 1 1 d D U . . .
H15A_2 H 0.6716 1.0080 0.5668 0.058 Uiso 1 1 calc R U . . .
H15B_2 H 0.6301 1.0830 0.5366 0.058 Uiso 0 1 calc R U P . .
N16_2 N 0.5694(2) 0.9748(10) 0.4841(3) 0.038(3) Uani 1 1 d D U . . .
H16A_2 H 0.5437 0.9755 0.4638 0.045 Uiso 1 1 calc R U . . .
H16B_2 H 0.5820 1.0716 0.4960 0.045 Uiso 1 1 calc R U . . .
Si1_2 Si 0.45007(9) 0.5440(4) 0.36874(12) 0.0369(11) Uani 1 1 d D U . . .
C21_2 C 0.4136(3) 0.7273(12) 0.3471(4) 0.046(3) Uani 1 1 d D U . . .
H21_2 H 0.3882 0.6806 0.3207 0.056 Uiso 1 1 calc R U . . .
C22_2 C 0.4270(3) 0.8692(13) 0.3238(4) 0.061(4) Uani 1 1 d D U . . .
H22A_2 H 0.4333 0.8207 0.2985 0.092 Uiso 1 1 calc R U . . .
H22B_2 H 0.4055 0.9535 0.3089 0.092 Uiso 1 1 calc R U . . .
H22C_2 H 0.4509 0.9249 0.3489 0.092 Uiso 1 1 calc R U . . .
C23_2 C 0.4034(3) 0.7948(14) 0.3867(4) 0.061(4) Uani 1 1 d D U . . .
H23A_2 H 0.3949 0.6999 0.4008 0.092 Uiso 1 1 calc R U . . .
H23B_2 H 0.4270 0.8497 0.4124 0.092 Uiso 1 1 calc R U . . .
H23C_2 H 0.3817 0.8784 0.3724 0.092 Uiso 1 1 calc R U . . .
C24_2 C 0.4334(3) 0.3799(12) 0.4002(4) 0.046(3) Uani 1 1 d D U . . .
H24_2 H 0.4293 0.4433 0.4261 0.055 Uiso 1 1 calc R U . . .
C25_2 C 0.3930(3) 0.3016(14) 0.3671(4) 0.062(4) Uani 1 1 d D U . . .
H25A_2 H 0.3737 0.3927 0.3502 0.093 Uiso 1 1 calc R U . . .
H25B_2 H 0.3957 0.2277 0.3428 0.093 Uiso 1 1 calc R U . . .
H25C_2 H 0.3836 0.2337 0.3868 0.093 Uiso 1 1 calc R U . . .
C26_2 C 0.4646(3) 0.2417(13) 0.4275(4) 0.049(4) Uani 1 1 d D U . . .
H26A_2 H 0.4903 0.2960 0.4485 0.073 Uiso 1 1 calc R U . . .
H26B_2 H 0.4558 0.1734 0.4476 0.073 Uiso 1 1 calc R U . . .
H26C_2 H 0.4679 0.1674 0.4037 0.073 Uiso 1 1 calc R U . . .
C27_2 C 0.4602(6) 0.471(3) 0.3170(6) 0.050(6) Uani 0.58(2) 1 d D U P B 1
H27_2 H 0.4728 0.5747 0.3105 0.061 Uiso 0.58(2) 1 calc R U P B 1
C28_2 C 0.4245(8) 0.442(8) 0.2682(9) 0.080(8) Uani 0.58(2) 1 d D U P B 1
H28A_2 H 0.4047 0.5324 0.2621 0.120 Uiso 0.58(2) 1 calc R U P B 1
H28B_2 H 0.4330 0.4433 0.2422 0.120 Uiso 0.58(2) 1 calc R U P B 1
H28C_2 H 0.4125 0.3307 0.2684 0.120 Uiso 0.58(2) 1 calc R U P B 1
C29_2 C 0.4924(5) 0.339(3) 0.3298(7) 0.066(10) Uiso 0.58(2) 1 d D U P B 1
H29A_2 H 0.5147 0.3652 0.3618 0.099 Uiso 0.58(2) 1 calc R U P B 1
H29B_2 H 0.4816 0.2257 0.3310 0.099 Uiso 0.58(2) 1 calc R U P B 1
H29C_2 H 0.5021 0.3383 0.3048 0.099 Uiso 0.58(2) 1 calc R U P B 1
C27B_2 C 0.4553(8) 0.428(4) 0.3175(9) 0.055(10) Uiso 0.42(2) 1 d D U P B 2
H27B_2 H 0.4612 0.3054 0.3278 0.066 Uiso 0.42(2) 1 calc R U P B 2
C28B_2 C 0.4164(10) 0.429(11) 0.2700(12) 0.081(9) Uani 0.42(2) 1 d D U P B 2
H28D_2 H 0.3945 0.3874 0.2764 0.121 Uiso 0.42(2) 1 calc R U P B 2
H28E_2 H 0.4105 0.5461 0.2572 0.121 Uiso 0.42(2) 1 calc R U P B 2
H28F_2 H 0.4191 0.3550 0.2458 0.121 Uiso 0.42(2) 1 calc R U P B 2
C29B_2 C 0.4899(9) 0.492(5) 0.3087(11) 0.096(15) Uiso 0.42(2) 1 d D U P B 2
H29D_2 H 0.5146 0.4899 0.3396 0.143 Uiso 0.42(2) 1 calc R U P B 2
H29E_2 H 0.4930 0.4180 0.2847 0.143 Uiso 0.42(2) 1 calc R U P B 2
H29F_2 H 0.4844 0.6091 0.2961 0.143 Uiso 0.42(2) 1 calc R U P B 2


_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_1 C2_1 1.846(11) . ?
Si1_1 C27_1 1.875(14) . ?
Si1_1 C27B_1 1.883(14) . ?
Si1_1 C24_1 1.884(10) . ?
Si1_1 C21_1 1.890(10) . ?
C1_1 C2_1 1.194(11) . ?
C1_1 C11_1 1.432(12) . ?
C3_1 C4_1 1.160(11) . ?
C3_1 C14_1 1.432(12) . ?
C4_1 H4_1 0.9500 . ?
C11_1 C16_1 1.381(11) . ?
C11_1 C12_1 1.436(11) . ?
C12_1 N12_1 1.297(10) . ?
C12_1 C13_1 1.475(11) . ?
C13_1 N13_1 1.330(10) . ?
C13_1 C14_1 1.381(11) . ?
C14_1 C15_1 1.453(11) . ?
C15_1 N15_1 1.294(10) . ?
C15_1 C16_1 1.481(11) . ?
C16_1 N16_1 1.332(10) . ?
N12_1 H12A_1 0.8800 . ?
N12_1 H12B_1 0.8800 . ?
N13_1 H13A_1 0.8800 . ?
N13_1 H13B_1 0.8800 . ?
N15_1 H15A_1 0.8800 . ?
N15_1 H15B_1 0.8800 . ?
N16_1 H16A_1 0.8800 . ?
N16_1 H16B_1 0.8800 . ?
C21_1 C22_1 1.511(11) . ?
C21_1 C23_1 1.528(11) . ?
C21_1 H21_1 1.0000 . ?
C22_1 H22A_1 0.9800 . ?
C22_1 H22B_1 0.9800 . ?
C22_1 H22C_1 0.9800 . ?
C23_1 H23A_1 0.9800 . ?
C23_1 H23B_1 0.9800 . ?
C23_1 H23C_1 0.9800 . ?
C24_1 C26_1 1.501(11) . ?
C24_1 C25_1 1.528(11) . ?
C24_1 H24_1 1.0000 . ?
C25_1 H25A_1 0.9800 . ?
C25_1 H25B_1 0.9800 . ?
C25_1 H25C_1 0.9800 . ?
C26_1 H26A_1 0.9800 . ?
C26_1 H26B_1 0.9800 . ?
C26_1 H26C_1 0.9800 . ?
C27_1 C29_1 1.520(15) . ?
C27_1 C28_1 1.532(15) . ?
C27_1 H27_1 1.0000 . ?
C28_1 H28A_1 0.9800 . ?
C28_1 H28B_1 0.9800 . ?
C28_1 H28C_1 0.9800 . ?
C29_1 H29A_1 0.9800 . ?
C29_1 H29B_1 0.9800 . ?
C29_1 H29C_1 0.9800 . ?
C27B_1 C29B_1 1.527(14) . ?
C27B_1 C28B_1 1.528(14) . ?
C27B_1 H27B_1 1.0000 . ?
C28B_1 H28D_1 0.9800 . ?
C28B_1 H28E_1 0.9800 . ?
C28B_1 H28F_1 0.9800 . ?
C29B_1 H29D_1 0.9800 . ?
C29B_1 H29E_1 0.9800 . ?
C29B_1 H29F_1 0.9800 . ?
C1_2 C2_2 1.190(10) . ?
C1_2 C11_2 1.423(11) . ?
C2_2 Si1_2 1.845(10) . ?
C3_2 C4_2 1.169(10) . ?
C3_2 C14_2 1.425(11) . ?
C4_2 H4_2 0.9500 . ?
C11_2 C16_2 1.356(11) . ?
C11_2 C12_2 1.449(11) . ?
C12_2 N12_2 1.282(10) . ?
C12_2 C13_2 1.474(10) . ?
C13_2 N13_2 1.342(10) . ?
C13_2 C14_2 1.374(11) . ?
C14_2 C15_2 1.454(11) . ?
C15_2 N15_2 1.285(10) . ?
C15_2 C16_2 1.485(10) . ?
C16_2 N16_2 1.341(10) . ?
N12_2 H12A_2 0.8800 . ?
N12_2 H12B_2 0.8800 . ?
N13_2 H13A_2 0.8800 . ?
N13_2 H13B_2 0.8800 . ?
N15_2 H15A_2 0.8800 . ?
N15_2 H15B_2 0.8800 . ?
N16_2 H16A_2 0.8800 . ?
N16_2 H16B_2 0.8800 . ?
Si1_2 C24_2 1.873(9) . ?
Si1_2 C27_2 1.873(12) . ?
Si1_2 C21_2 1.883(9) . ?
Si1_2 C27B_2 1.897(15) . ?
C21_2 C23_2 1.518(10) . ?
C21_2 C22_2 1.522(10) . ?
C21_2 H21_2 1.0000 . ?
C22_2 H22A_2 0.9800 . ?
C22_2 H22B_2 0.9800 . ?
C22_2 H22C_2 0.9800 . ?
C23_2 H23A_2 0.9800 . ?
C23_2 H23B_2 0.9800 . ?
C23_2 H23C_2 0.9800 . ?
C24_2 C25_2 1.518(10) . ?
C24_2 C26_2 1.536(10) . ?
C24_2 H24_2 1.0000 . ?
C25_2 H25A_2 0.9800 . ?
C25_2 H25B_2 0.9800 . ?
C25_2 H25C_2 0.9800 . ?
C26_2 H26A_2 0.9800 . ?
C26_2 H26B_2 0.9800 . ?
C26_2 H26C_2 0.9800 . ?
C27_2 C29_2 1.506(14) . ?
C27_2 C28_2 1.508(13) . ?
C27_2 H27_2 1.0000 . ?
C28_2 H28A_2 0.9800 . ?
C28_2 H28B_2 0.9800 . ?
C28_2 H28C_2 0.9800 . ?
C29_2 H29A_2 0.9800 . ?
C29_2 H29B_2 0.9800 . ?
C29_2 H29C_2 0.9800 . ?
C27B_2 C29B_2 1.521(16) . ?
C27B_2 C28B_2 1.527(15) . ?
C27B_2 H27B_2 1.0000 . ?
C28B_2 H28D_2 0.9800 . ?
C28B_2 H28E_2 0.9800 . ?
C28B_2 H28F_2 0.9800 . ?
C29B_2 H29D_2 0.9800 . ?
C29B_2 H29E_2 0.9800 . ?
C29B_2 H29F_2 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
C2_1 Si1_1 C27_1 106.8(9) . . ?
C2_1 Si1_1 C27B_1 106.4(7) . . ?
C2_1 Si1_1 C24_1 105.7(5) . . ?
C27_1 Si1_1 C24_1 115.1(9) . . ?
C27B_1 Si1_1 C24_1 109.9(8) . . ?
C2_1 Si1_1 C21_1 109.7(5) . . ?
C27_1 Si1_1 C21_1 109.9(8) . . ?
C27B_1 Si1_1 C21_1 115.2(8) . . ?
C24_1 Si1_1 C21_1 109.4(5) . . ?
C2_1 C1_1 C11_1 176.7(12) . . ?
C1_1 C2_1 Si1_1 172.2(11) . . ?
C4_1 C3_1 C14_1 178.1(12) . . ?
C3_1 C4_1 H4_1 180.0 . . ?
C16_1 C11_1 C1_1 118.1(9) . . ?
C16_1 C11_1 C12_1 120.6(9) . . ?
C1_1 C11_1 C12_1 121.2(9) . . ?
N12_1 C12_1 C11_1 123.6(9) . . ?
N12_1 C12_1 C13_1 117.8(9) . . ?
C11_1 C12_1 C13_1 118.6(9) . . ?
N13_1 C13_1 C14_1 123.4(9) . . ?
N13_1 C13_1 C12_1 115.5(9) . . ?
C14_1 C13_1 C12_1 121.2(10) . . ?
C13_1 C14_1 C3_1 121.2(9) . . ?
C13_1 C14_1 C15_1 120.5(9) . . ?
C3_1 C14_1 C15_1 118.2(9) . . ?
N15_1 C15_1 C14_1 124.0(9) . . ?
N15_1 C15_1 C16_1 118.2(9) . . ?
C14_1 C15_1 C16_1 117.8(9) . . ?
N16_1 C16_1 C11_1 123.4(9) . . ?
N16_1 C16_1 C15_1 115.2(9) . . ?
C11_1 C16_1 C15_1 121.3(9) . . ?
C12_1 N12_1 H12A_1 120.0 . . ?
C12_1 N12_1 H12B_1 120.0 . . ?
H12A_1 N12_1 H12B_1 120.0 . . ?
C13_1 N13_1 H13A_1 120.0 . . ?
C13_1 N13_1 H13B_1 120.0 . . ?
H13A_1 N13_1 H13B_1 120.0 . . ?
C15_1 N15_1 H15A_1 120.0 . . ?
C15_1 N15_1 H15B_1 120.0 . . ?
H15A_1 N15_1 H15B_1 120.0 . . ?
C16_1 N16_1 H16A_1 120.0 . . ?
C16_1 N16_1 H16B_1 120.0 . . ?
H16A_1 N16_1 H16B_1 120.0 . . ?
C22_1 C21_1 C23_1 112.5(11) . . ?
C22_1 C21_1 Si1_1 112.1(8) . . ?
C23_1 C21_1 Si1_1 111.5(8) . . ?
C22_1 C21_1 H21_1 106.8 . . ?
C23_1 C21_1 H21_1 106.8 . . ?
Si1_1 C21_1 H21_1 106.8 . . ?
C21_1 C22_1 H22A_1 109.5 . . ?
C21_1 C22_1 H22B_1 109.5 . . ?
H22A_1 C22_1 H22B_1 109.5 . . ?
C21_1 C22_1 H22C_1 109.5 . . ?
H22A_1 C22_1 H22C_1 109.5 . . ?
H22B_1 C22_1 H22C_1 109.5 . . ?
C21_1 C23_1 H23A_1 109.5 . . ?
C21_1 C23_1 H23B_1 109.5 . . ?
H23A_1 C23_1 H23B_1 109.5 . . ?
C21_1 C23_1 H23C_1 109.5 . . ?
H23A_1 C23_1 H23C_1 109.5 . . ?
H23B_1 C23_1 H23C_1 109.5 . . ?
C26_1 C24_1 C25_1 108.9(10) . . ?
C26_1 C24_1 Si1_1 114.8(8) . . ?
C25_1 C24_1 Si1_1 113.7(8) . . ?
C26_1 C24_1 H24_1 106.3 . . ?
C25_1 C24_1 H24_1 106.3 . . ?
Si1_1 C24_1 H24_1 106.3 . . ?
C24_1 C25_1 H25A_1 109.5 . . ?
C24_1 C25_1 H25B_1 109.5 . . ?
H25A_1 C25_1 H25B_1 109.5 . . ?
C24_1 C25_1 H25C_1 109.5 . . ?
H25A_1 C25_1 H25C_1 109.5 . . ?
H25B_1 C25_1 H25C_1 109.5 . . ?
C24_1 C26_1 H26A_1 109.5 . . ?
C24_1 C26_1 H26B_1 109.5 . . ?
H26A_1 C26_1 H26B_1 109.5 . . ?
C24_1 C26_1 H26C_1 109.5 . . ?
H26A_1 C26_1 H26C_1 109.5 . . ?
H26B_1 C26_1 H26C_1 109.5 . . ?
C29_1 C27_1 C28_1 111(2) . . ?
C29_1 C27_1 Si1_1 113.0(15) . . ?
C28_1 C27_1 Si1_1 114.0(16) . . ?
C29_1 C27_1 H27_1 106.0 . . ?
C28_1 C27_1 H27_1 106.0 . . ?
Si1_1 C27_1 H27_1 106.0 . . ?
C27_1 C28_1 H28A_1 109.5 . . ?
C27_1 C28_1 H28B_1 109.5 . . ?
H28A_1 C28_1 H28B_1 109.5 . . ?
C27_1 C28_1 H28C_1 109.5 . . ?
H28A_1 C28_1 H28C_1 109.5 . . ?
H28B_1 C28_1 H28C_1 109.5 . . ?
C27_1 C29_1 H29A_1 109.5 . . ?
C27_1 C29_1 H29B_1 109.5 . . ?
H29A_1 C29_1 H29B_1 109.5 . . ?
C27_1 C29_1 H29C_1 109.5 . . ?
H29A_1 C29_1 H29C_1 109.5 . . ?
H29B_1 C29_1 H29C_1 109.5 . . ?
C29B_1 C27B_1 C28B_1 108.8(16) . . ?
C29B_1 C27B_1 Si1_1 116.5(14) . . ?
C28B_1 C27B_1 Si1_1 112.5(12) . . ?
C29B_1 C27B_1 H27B_1 106.1 . . ?
C28B_1 C27B_1 H27B_1 106.1 . . ?
Si1_1 C27B_1 H27B_1 106.1 . . ?
C27B_1 C28B_1 H28D_1 109.5 . . ?
C27B_1 C28B_1 H28E_1 109.5 . . ?
H28D_1 C28B_1 H28E_1 109.5 . . ?
C27B_1 C28B_1 H28F_1 109.5 . . ?
H28D_1 C28B_1 H28F_1 109.5 . . ?
H28E_1 C28B_1 H28F_1 109.5 . . ?
C27B_1 C29B_1 H29D_1 109.5 . . ?
C27B_1 C29B_1 H29E_1 109.5 . . ?
H29D_1 C29B_1 H29E_1 109.5 . . ?
C27B_1 C29B_1 H29F_1 109.5 . . ?
H29D_1 C29B_1 H29F_1 109.5 . . ?
H29E_1 C29B_1 H29F_1 109.5 . . ?
C2_2 C1_2 C11_2 174.0(12) . . ?
C1_2 C2_2 Si1_2 170.1(10) . . ?
C4_2 C3_2 C14_2 178.8(13) . . ?
C3_2 C4_2 H4_2 180.0 . . ?
C16_2 C11_2 C1_2 121.6(9) . . ?
C16_2 C11_2 C12_2 121.2(9) . . ?
C1_2 C11_2 C12_2 117.2(9) . . ?
N12_2 C12_2 C11_2 124.9(9) . . ?
N12_2 C12_2 C13_2 117.0(9) . . ?
C11_2 C12_2 C13_2 118.1(9) . . ?
N13_2 C13_2 C14_2 123.8(8) . . ?
N13_2 C13_2 C12_2 115.3(8) . . ?
C14_2 C13_2 C12_2 120.9(9) . . ?
C13_2 C14_2 C3_2 119.6(9) . . ?
C13_2 C14_2 C15_2 120.8(8) . . ?
C3_2 C14_2 C15_2 119.7(9) . . ?
N15_2 C15_2 C14_2 124.4(8) . . ?
N15_2 C15_2 C16_2 118.0(9) . . ?
C14_2 C15_2 C16_2 117.6(9) . . ?
N16_2 C16_2 C11_2 124.3(8) . . ?
N16_2 C16_2 C15_2 114.5(9) . . ?
C11_2 C16_2 C15_2 121.2(9) . . ?
C12_2 N12_2 H12A_2 120.0 . . ?
C12_2 N12_2 H12B_2 120.0 . . ?
H12A_2 N12_2 H12B_2 120.0 . . ?
C13_2 N13_2 H13A_2 120.0 . . ?
C13_2 N13_2 H13B_2 120.0 . . ?
H13A_2 N13_2 H13B_2 120.0 . . ?
C15_2 N15_2 H15A_2 120.0 . . ?
C15_2 N15_2 H15B_2 120.0 . . ?
H15A_2 N15_2 H15B_2 120.0 . . ?
C16_2 N16_2 H16A_2 120.0 . . ?
C16_2 N16_2 H16B_2 120.0 . . ?
H16A_2 N16_2 H16B_2 120.0 . . ?
C2_2 Si1_2 C24_2 106.6(5) . . ?
C2_2 Si1_2 C27_2 104.5(7) . . ?
C24_2 Si1_2 C27_2 117.8(8) . . ?
C2_2 Si1_2 C21_2 108.2(5) . . ?
C24_2 Si1_2 C21_2 110.2(5) . . ?
C27_2 Si1_2 C21_2 108.9(7) . . ?
C2_2 Si1_2 C27B_2 111.7(9) . . ?
C24_2 Si1_2 C27B_2 106.1(11) . . ?
C21_2 Si1_2 C27B_2 113.8(11) . . ?
C23_2 C21_2 C22_2 111.9(9) . . ?
C23_2 C21_2 Si1_2 112.8(7) . . ?
C22_2 C21_2 Si1_2 112.4(7) . . ?
C23_2 C21_2 H21_2 106.4 . . ?
C22_2 C21_2 H21_2 106.4 . . ?
Si1_2 C21_2 H21_2 106.4 . . ?
C21_2 C22_2 H22A_2 109.5 . . ?
C21_2 C22_2 H22B_2 109.5 . . ?
H22A_2 C22_2 H22B_2 109.5 . . ?
C21_2 C22_2 H22C_2 109.5 . . ?
H22A_2 C22_2 H22C_2 109.5 . . ?
H22B_2 C22_2 H22C_2 109.5 . . ?
C21_2 C23_2 H23A_2 109.5 . . ?
C21_2 C23_2 H23B_2 109.5 . . ?
H23A_2 C23_2 H23B_2 109.5 . . ?
C21_2 C23_2 H23C_2 109.5 . . ?
H23A_2 C23_2 H23C_2 109.5 . . ?
H23B_2 C23_2 H23C_2 109.5 . . ?
C25_2 C24_2 C26_2 111.4(8) . . ?
C25_2 C24_2 Si1_2 113.3(7) . . ?
C26_2 C24_2 Si1_2 114.3(7) . . ?
C25_2 C24_2 H24_2 105.6 . . ?
C26_2 C24_2 H24_2 105.6 . . ?
Si1_2 C24_2 H24_2 105.6 . . ?
C24_2 C25_2 H25A_2 109.5 . . ?
C24_2 C25_2 H25B_2 109.5 . . ?
H25A_2 C25_2 H25B_2 109.5 . . ?
C24_2 C25_2 H25C_2 109.5 . . ?
H25A_2 C25_2 H25C_2 109.5 . . ?
H25B_2 C25_2 H25C_2 109.5 . . ?
C24_2 C26_2 H26A_2 109.5 . . ?
C24_2 C26_2 H26B_2 109.5 . . ?
H26A_2 C26_2 H26B_2 109.5 . . ?
C24_2 C26_2 H26C_2 109.5 . . ?
H26A_2 C26_2 H26C_2 109.5 . . ?
H26B_2 C26_2 H26C_2 109.5 . . ?
C29_2 C27_2 C28_2 113.7(19) . . ?
C29_2 C27_2 Si1_2 115.7(12) . . ?
C28_2 C27_2 Si1_2 117.2(14) . . ?
C29_2 C27_2 H27_2 102.4 . . ?
C28_2 C27_2 H27_2 102.4 . . ?
Si1_2 C27_2 H27_2 102.4 . . ?
C27_2 C28_2 H28A_2 109.5 . . ?
C27_2 C28_2 H28B_2 109.5 . . ?
H28A_2 C28_2 H28B_2 109.5 . . ?
C27_2 C28_2 H28C_2 109.5 . . ?
H28A_2 C28_2 H28C_2 109.5 . . ?
H28B_2 C28_2 H28C_2 109.5 . . ?
C27_2 C29_2 H29A_2 109.5 . . ?
C27_2 C29_2 H29B_2 109.5 . . ?
H29A_2 C29_2 H29B_2 109.5 . . ?
C27_2 C29_2 H29C_2 109.5 . . ?
H29A_2 C29_2 H29C_2 109.5 . . ?
H29B_2 C29_2 H29C_2 109.5 . . ?
C29B_2 C27B_2 C28B_2 111(2) . . ?
C29B_2 C27B_2 Si1_2 113.6(17) . . ?
C28B_2 C27B_2 Si1_2 111.8(18) . . ?
C29B_2 C27B_2 H27B_2 106.8 . . ?
C28B_2 C27B_2 H27B_2 106.8 . . ?
Si1_2 C27B_2 H27B_2 106.8 . . ?
C27B_2 C28B_2 H28D_2 109.5 . . ?
C27B_2 C28B_2 H28E_2 109.5 . . ?
H28D_2 C28B_2 H28E_2 109.5 . . ?
C27B_2 C28B_2 H28F_2 109.5 . . ?
H28D_2 C28B_2 H28F_2 109.5 . . ?
H28E_2 C28B_2 H28F_2 109.5 . . ?
C27B_2 C29B_2 H29D_2 109.5 . . ?
C27B_2 C29B_2 H29E_2 109.5 . . ?
H29D_2 C29B_2 H29E_2 109.5 . . ?
C27B_2 C29B_2 H29F_2 109.5 . . ?
H29D_2 C29B_2 H29F_2 109.5 . . ?
H29E_2 C29B_2 H29F_2 109.5 . . ?

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
C16_1 C11_1 C12_1 N12_1 180.0(10) . . . . ?
C1_1 C11_1 C12_1 N12_1 1.7(15) . . . . ?
C16_1 C11_1 C12_1 C13_1 -0.1(14) . . . . ?
C1_1 C11_1 C12_1 C13_1 -178.4(9) . . . . ?
N12_1 C12_1 C13_1 N13_1 -1.5(13) . . . . ?
C11_1 C12_1 C13_1 N13_1 178.6(8) . . . . ?
N12_1 C12_1 C13_1 C14_1 179.5(9) . . . . ?
C11_1 C12_1 C13_1 C14_1 -0.4(14) . . . . ?
N13_1 C13_1 C14_1 C3_1 3.7(15) . . . . ?
C12_1 C13_1 C14_1 C3_1 -177.4(9) . . . . ?
N13_1 C13_1 C14_1 C15_1 -177.5(9) . . . . ?
C12_1 C13_1 C14_1 C15_1 1.4(14) . . . . ?
C13_1 C14_1 C15_1 N15_1 178.7(10) . . . . ?
C3_1 C14_1 C15_1 N15_1 -2.5(14) . . . . ?
C13_1 C14_1 C15_1 C16_1 -1.8(13) . . . . ?
C3_1 C14_1 C15_1 C16_1 177.0(8) . . . . ?
C1_1 C11_1 C16_1 N16_1 0.3(15) . . . . ?
C12_1 C11_1 C16_1 N16_1 -178.0(9) . . . . ?
C1_1 C11_1 C16_1 C15_1 177.9(9) . . . . ?
C12_1 C11_1 C16_1 C15_1 -0.4(14) . . . . ?
N15_1 C15_1 C16_1 N16_1 -1.4(14) . . . . ?
C14_1 C15_1 C16_1 N16_1 179.1(8) . . . . ?
N15_1 C15_1 C16_1 C11_1 -179.1(9) . . . . ?
C14_1 C15_1 C16_1 C11_1 1.4(14) . . . . ?
C2_1 Si1_1 C21_1 C22_1 72.0(10) . . . . ?
C27_1 Si1_1 C21_1 C22_1 -170.8(12) . . . . ?
C27B_1 Si1_1 C21_1 C22_1 -168.0(10) . . . . ?
C24_1 Si1_1 C21_1 C22_1 -43.5(11) . . . . ?
C2_1 Si1_1 C21_1 C23_1 -55.1(11) . . . . ?
C27_1 Si1_1 C21_1 C23_1 62.1(14) . . . . ?
C27B_1 Si1_1 C21_1 C23_1 65.0(12) . . . . ?
C24_1 Si1_1 C21_1 C23_1 -170.6(9) . . . . ?
C2_1 Si1_1 C24_1 C26_1 57.7(11) . . . . ?
C27_1 Si1_1 C24_1 C26_1 -59.9(13) . . . . ?
C27B_1 Si1_1 C24_1 C26_1 -56.8(12) . . . . ?
C21_1 Si1_1 C24_1 C26_1 175.7(9) . . . . ?
C2_1 Si1_1 C24_1 C25_1 -176.0(10) . . . . ?
C27_1 Si1_1 C24_1 C25_1 66.3(14) . . . . ?
C27B_1 Si1_1 C24_1 C25_1 69.5(12) . . . . ?
C21_1 Si1_1 C24_1 C25_1 -58.0(11) . . . . ?
C2_1 Si1_1 C27_1 C29_1 -32(2) . . . . ?
C24_1 Si1_1 C27_1 C29_1 85(2) . . . . ?
C21_1 Si1_1 C27_1 C29_1 -151(2) . . . . ?
C2_1 Si1_1 C27_1 C28_1 96(2) . . . . ?
C24_1 Si1_1 C27_1 C28_1 -147(2) . . . . ?
C21_1 Si1_1 C27_1 C28_1 -23(2) . . . . ?
C2_1 Si1_1 C27B_1 C29B_1 38(2) . . . . ?
C24_1 Si1_1 C27B_1 C29B_1 151.8(17) . . . . ?
C21_1 Si1_1 C27B_1 C29B_1 -84.0(18) . . . . ?
C2_1 Si1_1 C27B_1 C28B_1 164.3(15) . . . . ?
C24_1 Si1_1 C27B_1 C28B_1 -81.7(18) . . . . ?
C21_1 Si1_1 C27B_1 C28B_1 42.4(19) . . . . ?
C16_2 C11_2 C12_2 N12_2 178.8(11) . . . . ?
C1_2 C11_2 C12_2 N12_2 -1.8(17) . . . . ?
C16_2 C11_2 C12_2 C13_2 -2.5(16) . . . . ?
C1_2 C11_2 C12_2 C13_2 176.8(10) . . . . ?
N12_2 C12_2 C13_2 N13_2 -1.1(15) . . . . ?
C11_2 C12_2 C13_2 N13_2 -179.8(9) . . . . ?
N12_2 C12_2 C13_2 C14_2 179.3(10) . . . . ?
C11_2 C12_2 C13_2 C14_2 0.5(15) . . . . ?
N13_2 C13_2 C14_2 C3_2 4.0(16) . . . . ?
C12_2 C13_2 C14_2 C3_2 -176.4(10) . . . . ?
N13_2 C13_2 C14_2 C15_2 -176.2(10) . . . . ?
C12_2 C13_2 C14_2 C15_2 3.5(15) . . . . ?
C13_2 C14_2 C15_2 N15_2 178.0(11) . . . . ?
C3_2 C14_2 C15_2 N15_2 -2.1(17) . . . . ?
C13_2 C14_2 C15_2 C16_2 -5.3(15) . . . . ?
C3_2 C14_2 C15_2 C16_2 174.5(9) . . . . ?
C1_2 C11_2 C16_2 N16_2 3.4(17) . . . . ?
C12_2 C11_2 C16_2 N16_2 -177.3(10) . . . . ?
C1_2 C11_2 C16_2 C15_2 -178.8(10) . . . . ?
C12_2 C11_2 C16_2 C15_2 0.5(16) . . . . ?
N15_2 C15_2 C16_2 N16_2 -1.8(15) . . . . ?
C14_2 C15_2 C16_2 N16_2 -178.6(9) . . . . ?
N15_2 C15_2 C16_2 C11_2 -179.8(11) . . . . ?
C14_2 C15_2 C16_2 C11_2 3.4(16) . . . . ?
C2_2 Si1_2 C21_2 C23_2 -67.1(9) . . . . ?
C24_2 Si1_2 C21_2 C23_2 49.1(9) . . . . ?
C27_2 Si1_2 C21_2 C23_2 179.8(11) . . . . ?
C27B_2 Si1_2 C21_2 C23_2 168.2(12) . . . . ?
C2_2 Si1_2 C21_2 C22_2 60.6(9) . . . . ?
C24_2 Si1_2 C21_2 C22_2 176.7(8) . . . . ?
C27_2 Si1_2 C21_2 C22_2 -52.5(11) . . . . ?
C27B_2 Si1_2 C21_2 C22_2 -64.2(13) . . . . ?
C2_2 Si1_2 C24_2 C25_2 178.8(8) . . . . ?
C27_2 Si1_2 C24_2 C25_2 -64.3(11) . . . . ?
C21_2 Si1_2 C24_2 C25_2 61.6(9) . . . . ?
C27B_2 Si1_2 C24_2 C25_2 -62.1(12) . . . . ?
C2_2 Si1_2 C24_2 C26_2 -52.1(9) . . . . ?
C27_2 Si1_2 C24_2 C26_2 64.8(11) . . . . ?
C21_2 Si1_2 C24_2 C26_2 -169.3(8) . . . . ?
C27B_2 Si1_2 C24_2 C26_2 67.0(12) . . . . ?
C2_2 Si1_2 C27_2 C29_2 58(2) . . . . ?
C24_2 Si1_2 C27_2 C29_2 -60(2) . . . . ?
C21_2 Si1_2 C27_2 C29_2 173.2(16) . . . . ?
C2_2 Si1_2 C27_2 C28_2 -164(3) . . . . ?
C24_2 Si1_2 C27_2 C28_2 78(3) . . . . ?
C21_2 Si1_2 C27_2 C28_2 -48(3) . . . . ?
C2_2 Si1_2 C27B_2 C29B_2 -28(3) . . . . ?
C24_2 Si1_2 C27B_2 C29B_2 -144(2) . . . . ?
C21_2 Si1_2 C27B_2 C29B_2 94(3) . . . . ?
C2_2 Si1_2 C27B_2 C28B_2 -155(3) . . . . ?
C24_2 Si1_2 C27B_2 C28B_2 90(3) . . . . ?
C21_2 Si1_2 C27B_2 C28B_2 -32(4) . . . . ?

_refine_diff_density_max         0.225
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.055


# start Validation Reply Form
_vrf_REFNR01_keb2                
;
PROBLEM: Ratio of reflections to parameters is < 6 for a
RESPONSE: Despite using a high intensity radiation source and elongated 
irradiation times the achievable resolution of the data was with 1.20 A
very low. Therefor also the number of independent data is low and the data 
to parameter ratio is bad. To compensate partially for this lack of 
information we used geometric similarity restraints making use of the 
local symmetry and two independent molecules. Furthermore all the adps 
were refined using rigid bond and similarity restraints. 
Nevertheless we are of course aware of the limited scope of the results. 
;
_vrf_THETM01_keb2                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Despite using a high intensity radiation source and elongated 
irradiation times the achievable resolution of the data was with 1.20 A
very low. Therefor also the number of independent data is low and the data 
to parameter ratio is bad. To compensate partially for this lack of 
information we used geometric similarity restraints making use of the 
local symmetry and two independent molecules. Furthermore all the adps 
were refined using rigid bond and similarity restraints. 
Nevertheless we are of course aware of the limited scope of the results. 
;
_vrf_PLAT088_keb2                
;
PROBLEM: Poor Data / Parameter Ratio .................... 5.12 Note
RESPONSE: Despite using a high intensity radiation source and elongated 
irradiation times the achievable resolution of the data was with 1.20 A
very low. Therefor also the number of independent data is low and the data 
to parameter ratio is bad. To compensate partially for this lack of 
information we used geometric similarity restraints making use of the 
local symmetry and two independent molecules. Furthermore all the adps 
were refined using rigid bond and similarity restraints. 
Nevertheless we are of course aware of the limited scope of the results. 
;
_vrf_PLAT417_keb2                
;
PROBLEM: Short Inter D-H..H-D H13B_1 .. H15B_1 .. 1.57 Ang.
RESPONSE: One of the atoms involved in this contact alert is H15B. This 
is not really a model atom. Its a dummy with occupation factor fixed to 
zero but needed for technical reasons (like H15B_2 and H12B_*).
;
####################################################################### 
# 
# 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_keb3
_database_code_depnum_ccdc_archive 'CCDC 1408365'
_audit_update_record             
;
2015-06-23 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '10 in manuscript'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H48 N4 S Si2'
_chemical_formula_weight         528.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4408(14)
_cell_length_b                   13.9268(12)
_cell_length_c                   14.8221(13)
_cell_angle_alpha                90
_cell_angle_beta                 103.112(3)
_cell_angle_gamma                90
_cell_volume                     3104.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2191
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      17.96

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.204
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8106
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24289
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.354
_diffrn_reflns_theta_max         20.816
_diffrn_reflns_theta_full        20.816
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3257
_reflns_number_gt                2347
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0318P)²+3.4477P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3257
_refine_ls_number_parameters     345
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1235
_refine_ls_wR_factor_gt          0.1074
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.042
_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_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 0.94408(8) 0.31662(9) 0.17256(9) 0.0433(4) Uani 1 1 d . . . . .
C1 C 0.8498(3) 0.4806(4) 0.2131(4) 0.0630(15) Uani 1 1 d . . . . .
H1 H 0.8723 0.4558 0.2736 0.076 Uiso 1 1 calc R U . . .
C2 C 0.8742(3) 0.4275(4) 0.1586(4) 0.0603(15) Uani 1 1 d . . . . .
H2 H 0.8534 0.4463 0.0959 0.072 Uiso 1 1 calc R U . . .
C3 C 0.6577(3) 0.8239(3) 0.2733(3) 0.0406(12) Uani 1 1 d . . . . .
C4 C 0.6078(4) 0.8878(4) 0.2654(4) 0.0730(18) Uani 1 1 d . . . . .
C11 C 0.7995(3) 0.5675(3) 0.2220(3) 0.0369(11) Uani 1 1 d . . . . .
C12 C 0.7907(3) 0.5919(3) 0.3130(3) 0.0367(11) Uani 1 1 d . . . . .
N13 N 0.8227(2) 0.5397(3) 0.3893(3) 0.0504(11) Uani 1 1 d . . . . .
S14 S 0.79732(9) 0.59632(10) 0.47525(8) 0.0597(4) Uani 1 1 d . . . . .
N15 N 0.7460(2) 0.6893(3) 0.4210(2) 0.0436(10) Uani 1 1 d . . . . .
C16 C 0.7463(3) 0.6773(3) 0.3312(3) 0.0343(11) Uani 1 1 d . . . . .
C17 C 0.7057(3) 0.7393(3) 0.2574(3) 0.0327(11) Uani 1 1 d . . . . .
N18 N 0.6782(3) 0.7723(4) 0.0958(3) 0.0511(12) Uani 1 1 d . . . . .
H18A H 0.672(3) 0.759(3) 0.045(3) 0.037(16) Uiso 1 1 d . . . . .
H18B H 0.640(3) 0.818(4) 0.109(3) 0.069(18) Uiso 1 1 d . . . . .
C18 C 0.7143(3) 0.7147(3) 0.1692(3) 0.0338(11) Uani 1 1 d . . . . .
N19 N 0.7663(4) 0.6149(4) 0.0608(3) 0.0686(15) Uani 1 1 d . . . . .
H19A H 0.790(4) 0.566(4) 0.051(4) 0.10(3) Uiso 1 1 d . . . . .
H19B H 0.739(5) 0.655(6) 0.017(5) 0.16(4) Uiso 1 1 d . . . . .
C19 C 0.7615(3) 0.6298(3) 0.1516(3) 0.0398(12) Uani 1 1 d . . . . .
C21 C 1.0633(3) 0.3519(4) 0.1826(3) 0.0542(14) Uani 1 1 d . . . . .
H21 H 1.0985 0.2910 0.1881 0.065 Uiso 1 1 calc R U . . .
C22 C 1.0788(4) 0.4045(5) 0.0969(4) 0.089(2) Uani 1 1 d . . . . .
H22A H 1.0541 0.3664 0.0414 0.133 Uiso 1 1 calc R U . . .
H22B H 1.0494 0.4673 0.0918 0.133 Uiso 1 1 calc R U . . .
H22C H 1.1428 0.4134 0.1026 0.133 Uiso 1 1 calc R U . . .
C23 C 1.1019(3) 0.4115(4) 0.2689(4) 0.0786(18) Uani 1 1 d . . . . .
H23A H 1.0921 0.3780 0.3238 0.118 Uiso 1 1 calc R U . . .
H23B H 1.1659 0.4204 0.2744 0.118 Uiso 1 1 calc R U . . .
H23C H 1.0725 0.4743 0.2637 0.118 Uiso 1 1 calc R U . . .
C24 C 0.9328(3) 0.2571(4) 0.2830(3) 0.0669(16) Uani 1 1 d . . . . .
H24 H 0.9459 0.3100 0.3297 0.080 Uiso 1 1 calc R U . . .
C25 C 0.8411(4) 0.2247(5) 0.2876(4) 0.093(2) Uani 1 1 d . . . . .
H25A H 0.7980 0.2752 0.2627 0.139 Uiso 1 1 calc R U . . .
H25B H 0.8260 0.1661 0.2508 0.139 Uiso 1 1 calc R U . . .
H25C H 0.8394 0.2117 0.3521 0.139 Uiso 1 1 calc R U . . .
C26 C 1.0024(4) 0.1839(4) 0.3197(4) 0.102(2) Uani 1 1 d . . . . .
H26A H 1.0607 0.2085 0.3151 0.153 Uiso 1 1 calc R U . . .
H26B H 1.0029 0.1704 0.3847 0.153 Uiso 1 1 calc R U . . .
H26C H 0.9894 0.1247 0.2834 0.153 Uiso 1 1 calc R U . . .
C27 C 0.9063(3) 0.2428(3) 0.0653(3) 0.0568(14) Uani 1 1 d . . . . .
H27 H 0.9068 0.2870 0.0122 0.068 Uiso 1 1 calc R U . . .
C28 C 0.8112(4) 0.2049(4) 0.0499(4) 0.088(2) Uani 1 1 d . . . . .
H28A H 0.7710 0.2577 0.0560 0.132 Uiso 1 1 calc R U . . .
H28B H 0.7932 0.1771 -0.0123 0.132 Uiso 1 1 calc R U . . .
H28C H 0.8082 0.1554 0.0962 0.132 Uiso 1 1 calc R U . . .
C29 C 0.9693(4) 0.1596(4) 0.0557(4) 0.094(2) Uani 1 1 d . . . . .
H29A H 1.0303 0.1838 0.0656 0.140 Uiso 1 1 calc R U . . .
H29B H 0.9664 0.1102 0.1020 0.140 Uiso 1 1 calc R U . . .
H29C H 0.9513 0.1319 -0.0065 0.140 Uiso 1 1 calc R U . . .
Si2 Si 0.54170(9) 0.99740(10) 0.26545(10) 0.0508(4) Uani 1 1 d D . . . .
C31 C 0.4219(3) 0.9625(4) 0.2500(3) 0.0592(15) Uani 1 1 d D . . . .
H31 H 0.3868 1.0234 0.2445 0.071 Uiso 1 1 calc R U . . .
C32 C 0.3862(4) 0.9049(4) 0.1622(4) 0.107(2) Uani 1 1 d D . . . .
H32A H 0.3974 0.9400 0.1087 0.160 Uiso 1 1 calc R U . . .
H32B H 0.4160 0.8424 0.1669 0.160 Uiso 1 1 calc R U . . .
H32C H 0.3220 0.8953 0.1544 0.160 Uiso 1 1 calc R U . . .
C33 C 0.4047(4) 0.9085(4) 0.3343(4) 0.089(2) Uani 1 1 d D . . . .
H33A H 0.4279 0.9460 0.3905 0.133 Uiso 1 1 calc R U . . .
H33B H 0.3406 0.8989 0.3269 0.133 Uiso 1 1 calc R U . . .
H33C H 0.4346 0.8460 0.3394 0.133 Uiso 1 1 calc R U . . .
C34 C 0.5812(3) 1.0550(4) 0.3817(4) 0.0690(16) Uani 1 1 d D . . . .
H34 H 0.5772 1.0047 0.4287 0.083 Uiso 1 1 calc R U . . .
C35 C 0.6773(4) 1.0867(5) 0.4016(5) 0.110(2) Uani 1 1 d D . . . .
H35A H 0.7147 1.0329 0.3910 0.166 Uiso 1 1 calc R U . . .
H35B H 0.6838 1.1400 0.3606 0.166 Uiso 1 1 calc R U . . .
H35C H 0.6958 1.1076 0.4663 0.166 Uiso 1 1 calc R U . . .
C36 C 0.5208(4) 1.1373(4) 0.3977(4) 0.094(2) Uani 1 1 d D . . . .
H36A H 0.4590 1.1152 0.3844 0.141 Uiso 1 1 calc R U . . .
H36B H 0.5384 1.1585 0.4623 0.141 Uiso 1 1 calc R U . . .
H36C H 0.5263 1.1910 0.3566 0.141 Uiso 1 1 calc R U . . .
C37 C 0.5668(7) 1.0846(8) 0.1783(7) 0.059(3) Uani 0.643(17) 1 d D . P A 1
H37 H 0.6075 1.1334 0.2153 0.071 Uiso 0.643(17) 1 calc R U P A 1
C38 C 0.6181(8) 1.0431(9) 0.1097(7) 0.072(4) Uani 0.643(17) 1 d D . P A 1
H38A H 0.6694 1.0065 0.1436 0.086 Uiso 0.643(17) 1 calc R U P A 1
H38B H 0.5789 1.0008 0.0657 0.086 Uiso 0.643(17) 1 calc R U P A 1
H38C H 0.6387 1.0957 0.0759 0.086 Uiso 0.643(17) 1 calc R U P A 1
C39 C 0.4871(12) 1.1416(15) 0.1244(16) 0.104(14) Uani 0.643(17) 1 d D . P A 1
H39A H 0.4539 1.1684 0.1676 0.156 Uiso 0.643(17) 1 calc R U P A 1
H39B H 0.5080 1.1940 0.0905 0.156 Uiso 0.643(17) 1 calc R U P A 1
H39C H 0.4481 1.0991 0.0804 0.156 Uiso 0.643(17) 1 calc R U P A 1
C37B C 0.5424(10) 1.0486(13) 0.1432(15) 0.054(6) Uiso 0.357(17) 1 d D . P A 2
H37B H 0.5230 1.0002 0.0928 0.065 Uiso 0.357(17) 1 calc R U P A 2
C38B C 0.6374(10) 1.0854(14) 0.1486(16) 0.070(7) Uiso 0.357(17) 1 d D . P A 2
H38D H 0.6788 1.0310 0.1581 0.104 Uiso 0.357(17) 1 calc R U P A 2
H38E H 0.6397 1.1182 0.0907 0.104 Uiso 0.357(17) 1 calc R U P A 2
H38F H 0.6542 1.1304 0.2005 0.104 Uiso 0.357(17) 1 calc R U P A 2
C39B C 0.4845(19) 1.140(2) 0.128(3) 0.072(17) Uiso 0.357(17) 1 d D . P A 2
H39D H 0.4223 1.1220 0.1243 0.108 Uiso 0.357(17) 1 calc R U P A 2
H39E H 0.5044 1.1834 0.1808 0.108 Uiso 0.357(17) 1 calc R U P A 2
H39F H 0.4899 1.1713 0.0710 0.108 Uiso 0.357(17) 1 calc R U P A 2


_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 C2 1.867(5) . ?
Si1 C27 1.872(5) . ?
Si1 C24 1.878(5) . ?
Si1 C21 1.878(5) . ?
C1 C2 1.216(6) . ?
C1 C11 1.460(6) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.165(6) . ?
C3 C17 1.439(6) . ?
C4 Si2 1.837(5) . ?
C11 C19 1.381(6) . ?
C11 C12 1.428(6) . ?
C12 N13 1.340(5) . ?
C12 C16 1.428(6) . ?
N13 S14 1.620(4) . ?
S14 N15 1.632(4) . ?
N15 C16 1.343(5) . ?
C16 C17 1.422(6) . ?
C17 C18 1.387(5) . ?
N18 C18 1.365(6) . ?
N18 H18A 0.76(4) . ?
N18 H18B 0.91(5) . ?
C18 C19 1.444(6) . ?
N19 C19 1.381(6) . ?
N19 H19A 0.80(6) . ?
N19 H19B 0.89(7) . ?
C21 C23 1.528(6) . ?
C21 C22 1.531(7) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.492(7) . ?
C24 C25 1.502(7) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.529(7) . ?
C27 C29 1.540(6) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Si2 C34 1.874(5) . ?
Si2 C31 1.876(5) . ?
Si2 C37 1.877(8) . ?
Si2 C37B 1.950(18) . ?
C31 C32 1.522(6) . ?
C31 C33 1.532(6) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.511(6) . ?
C34 C36 1.530(6) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.530(11) . ?
C37 C38 1.537(10) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C37B C39B 1.537(14) . ?
C37B C38B 1.538(14) . ?
C37B H37B 1.0000 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 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
C2 Si1 C27 107.4(2) . . ?
C2 Si1 C24 107.2(2) . . ?
C27 Si1 C24 115.2(2) . . ?
C2 Si1 C21 108.9(2) . . ?
C27 Si1 C21 108.7(2) . . ?
C24 Si1 C21 109.3(2) . . ?
C2 C1 C11 144.6(6) . . ?
C2 C1 H1 107.7 . . ?
C11 C1 H1 107.7 . . ?
C1 C2 Si1 133.5(5) . . ?
C1 C2 H2 113.3 . . ?
Si1 C2 H2 113.3 . . ?
C4 C3 C17 164.2(5) . . ?
C3 C4 Si2 171.7(6) . . ?
C19 C11 C12 116.6(4) . . ?
C19 C11 C1 126.6(4) . . ?
C12 C11 C1 116.7(4) . . ?
N13 C12 C16 113.2(4) . . ?
N13 C12 C11 124.9(4) . . ?
C16 C12 C11 121.9(4) . . ?
C12 N13 S14 106.9(3) . . ?
N13 S14 N15 100.13(19) . . ?
C16 N15 S14 106.2(3) . . ?
N15 C16 C17 125.9(4) . . ?
N15 C16 C12 113.6(4) . . ?
C17 C16 C12 120.5(4) . . ?
C18 C17 C16 117.1(4) . . ?
C18 C17 C3 121.2(4) . . ?
C16 C17 C3 121.7(4) . . ?
C18 N18 H18A 126(4) . . ?
C18 N18 H18B 113(3) . . ?
H18A N18 H18B 116(5) . . ?
N18 C18 C17 119.9(4) . . ?
N18 C18 C19 117.9(4) . . ?
C17 C18 C19 122.2(4) . . ?
C19 N19 H19A 115(4) . . ?
C19 N19 H19B 120(5) . . ?
H19A N19 H19B 125(6) . . ?
N19 C19 C11 122.3(4) . . ?
N19 C19 C18 116.1(4) . . ?
C11 C19 C18 121.6(4) . . ?
C23 C21 C22 109.2(5) . . ?
C23 C21 Si1 113.4(3) . . ?
C22 C21 Si1 113.2(3) . . ?
C23 C21 H21 106.8 . . ?
C22 C21 H21 106.8 . . ?
Si1 C21 H21 106.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C25 112.8(5) . . ?
C26 C24 Si1 114.7(4) . . ?
C25 C24 Si1 116.6(4) . . ?
C26 C24 H24 103.6 . . ?
C25 C24 H24 103.6 . . ?
Si1 C24 H24 103.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C29 109.4(4) . . ?
C28 C27 Si1 114.8(4) . . ?
C29 C27 Si1 114.2(3) . . ?
C28 C27 H27 105.9 . . ?
C29 C27 H27 105.9 . . ?
Si1 C27 H27 105.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C4 Si2 C34 106.9(3) . . ?
C4 Si2 C31 108.5(2) . . ?
C34 Si2 C31 109.2(2) . . ?
C4 Si2 C37 109.7(3) . . ?
C34 Si2 C37 106.3(5) . . ?
C31 Si2 C37 115.8(4) . . ?
C4 Si2 C37B 100.6(6) . . ?
C34 Si2 C37B 129.0(6) . . ?
C31 Si2 C37B 101.2(5) . . ?
C32 C31 C33 110.0(5) . . ?
C32 C31 Si2 113.4(4) . . ?
C33 C31 Si2 112.1(3) . . ?
C32 C31 H31 107.0 . . ?
C33 C31 H31 107.0 . . ?
Si2 C31 H31 107.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C36 111.0(5) . . ?
C35 C34 Si2 113.9(4) . . ?
C36 C34 Si2 112.4(4) . . ?
C35 C34 H34 106.4 . . ?
C36 C34 H34 106.4 . . ?
Si2 C34 H34 106.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 108.9(11) . . ?
C39 C37 Si2 115.4(11) . . ?
C38 C37 Si2 115.5(7) . . ?
C39 C37 H37 105.4 . . ?
C38 C37 H37 105.4 . . ?
Si2 C37 H37 105.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C39B C37B C38B 104.5(16) . . ?
C39B C37B Si2 108(2) . . ?
C38B C37B Si2 106.2(15) . . ?
C39B C37B H37B 112.6 . . ?
C38B C37B H37B 112.6 . . ?
Si2 C37B H37B 112.6 . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37B C39B H39D 109.5 . . ?
C37B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 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
C11 C1 C2 Si1 178.7(5) . . . . ?
C27 Si1 C2 C1 151.4(6) . . . . ?
C24 Si1 C2 C1 27.1(6) . . . . ?
C21 Si1 C2 C1 -91.0(6) . . . . ?
C2 C1 C11 C19 -5.4(11) . . . . ?
C2 C1 C11 C12 176.5(8) . . . . ?
C19 C11 C12 N13 179.5(4) . . . . ?
C1 C11 C12 N13 -2.2(6) . . . . ?
C19 C11 C12 C16 -1.1(6) . . . . ?
C1 C11 C12 C16 177.3(4) . . . . ?
C16 C12 N13 S14 0.0(4) . . . . ?
C11 C12 N13 S14 179.5(4) . . . . ?
C12 N13 S14 N15 -0.5(3) . . . . ?
N13 S14 N15 C16 0.9(3) . . . . ?
S14 N15 C16 C17 177.4(3) . . . . ?
S14 N15 C16 C12 -1.0(4) . . . . ?
N13 C12 C16 N15 0.7(5) . . . . ?
C11 C12 C16 N15 -178.8(4) . . . . ?
N13 C12 C16 C17 -177.8(4) . . . . ?
C11 C12 C16 C17 2.7(6) . . . . ?
N15 C16 C17 C18 179.4(4) . . . . ?
C12 C16 C17 C18 -2.3(6) . . . . ?
N15 C16 C17 C3 -0.6(6) . . . . ?
C12 C16 C17 C3 177.6(4) . . . . ?
C4 C3 C17 C18 30.1(19) . . . . ?
C4 C3 C17 C16 -149.9(16) . . . . ?
C16 C17 C18 N18 -178.8(4) . . . . ?
C3 C17 C18 N18 1.2(6) . . . . ?
C16 C17 C18 C19 0.5(6) . . . . ?
C3 C17 C18 C19 -179.5(4) . . . . ?
C12 C11 C19 N19 179.3(4) . . . . ?
C1 C11 C19 N19 1.1(7) . . . . ?
C12 C11 C19 C18 -0.8(6) . . . . ?
C1 C11 C19 C18 -179.0(4) . . . . ?
N18 C18 C19 N19 0.4(6) . . . . ?
C17 C18 C19 N19 -178.9(4) . . . . ?
N18 C18 C19 C11 -179.5(4) . . . . ?
C17 C18 C19 C11 1.1(6) . . . . ?
C2 Si1 C21 C23 64.1(4) . . . . ?
C27 Si1 C21 C23 -179.1(4) . . . . ?
C24 Si1 C21 C23 -52.7(4) . . . . ?
C2 Si1 C21 C22 -61.1(4) . . . . ?
C27 Si1 C21 C22 55.7(4) . . . . ?
C24 Si1 C21 C22 -177.9(4) . . . . ?
C2 Si1 C24 C26 -163.4(4) . . . . ?
C27 Si1 C24 C26 77.1(5) . . . . ?
C21 Si1 C24 C26 -45.6(5) . . . . ?
C2 Si1 C24 C25 61.7(5) . . . . ?
C27 Si1 C24 C25 -57.8(5) . . . . ?
C21 Si1 C24 C25 179.5(4) . . . . ?
C2 Si1 C27 C28 -64.8(4) . . . . ?
C24 Si1 C27 C28 54.5(4) . . . . ?
C21 Si1 C27 C28 177.5(4) . . . . ?
C2 Si1 C27 C29 167.6(4) . . . . ?
C24 Si1 C27 C29 -73.1(5) . . . . ?
C21 Si1 C27 C29 49.9(5) . . . . ?
C4 Si2 C31 C32 -57.3(5) . . . . ?
C34 Si2 C31 C32 -173.5(4) . . . . ?
C37 Si2 C31 C32 66.5(6) . . . . ?
C37B Si2 C31 C32 48.0(7) . . . . ?
C4 Si2 C31 C33 68.0(4) . . . . ?
C34 Si2 C31 C33 -48.2(4) . . . . ?
C37 Si2 C31 C33 -168.2(5) . . . . ?
C37B Si2 C31 C33 173.3(7) . . . . ?
C4 Si2 C34 C35 63.0(5) . . . . ?
C31 Si2 C34 C35 -179.7(4) . . . . ?
C37 Si2 C34 C35 -54.1(5) . . . . ?
C37B Si2 C34 C35 -56.5(7) . . . . ?
C4 Si2 C34 C36 -169.7(4) . . . . ?
C31 Si2 C34 C36 -52.5(5) . . . . ?
C37 Si2 C34 C36 73.2(5) . . . . ?
C37B Si2 C34 C36 70.7(7) . . . . ?
C4 Si2 C37 C39 141.8(13) . . . . ?
C34 Si2 C37 C39 -102.9(14) . . . . ?
C31 Si2 C37 C39 18.6(15) . . . . ?
C4 Si2 C37 C38 13.3(13) . . . . ?
C34 Si2 C37 C38 128.6(11) . . . . ?
C31 Si2 C37 C38 -109.9(11) . . . . ?

_refine_diff_density_max         0.244
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.045


# start Validation Reply Form
_vrf_THETM01_keb3                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: We have cut the dataset at a resolution of 1.00  due to 
I/sigma and R(int) criteria. Despite of using low temperature and 
elongated irradiation times this was the best achievable resolution. 
The data to parameter ratio is still acceptable. 
;
####################################################################### 
# 
# 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_pb15
_database_code_depnum_ccdc_archive 'CCDC 1408366'
_audit_update_record             
;
2015-06-23 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '15 in manuscript'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H58 N4 O Si2'
_chemical_formula_weight         859.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   37.073(4)
_cell_length_b                   11.0554(13)
_cell_length_c                   26.576(3)
_cell_angle_alpha                90
_cell_angle_beta                 118.358(3)
_cell_angle_gamma                90
_cell_volume                     9585.2(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1472
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      20.06

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_F_000             3664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.118
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8227
_exptl_absorpt_correction_T_max  0.9579
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microsource'
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26024
_diffrn_reflns_av_unetI/netI     0.1124
_diffrn_reflns_av_R_equivalents  0.1494
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.248
_diffrn_reflns_theta_max         19.588
_diffrn_reflns_theta_full        19.588
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4224
_reflns_number_gt                2239
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0533P)²+60.6707P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4224
_refine_ls_number_parameters     650
_refine_ls_number_restraints     1638
_refine_ls_R_factor_all          0.1588
_refine_ls_R_factor_gt           0.0746
_refine_ls_wR_factor_ref         0.1934
_refine_ls_wR_factor_gt          0.1518
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      0.947
_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_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
C11 C 0.2815(2) 0.4756(7) 0.6433(3) 0.034(2) Uani 1 1 d . U . . .
C12 C 0.2559(2) 0.5649(7) 0.6021(3) 0.036(2) Uani 1 1 d . U . . .
N13 N 0.27191(19) 0.6739(6) 0.6033(3) 0.0392(17) Uani 1 1 d . U . . .
C14 C 0.2477(2) 0.7571(7) 0.5660(3) 0.036(2) Uani 1 1 d . U . . .
C15 C 0.2658(3) 0.8762(7) 0.5685(3) 0.041(2) Uani 1 1 d . U . . .
C16 C 0.3062(3) 0.9001(7) 0.6073(4) 0.049(2) Uani 1 1 d . U . . .
H16 H 0.3229 0.8380 0.6322 0.059 Uiso 1 1 calc R U . . .
C17 C 0.3225(3) 1.0125(8) 0.6101(4) 0.061(3) Uani 1 1 d . U . . .
H17 H 0.3501 1.0287 0.6377 0.073 Uiso 1 1 calc R U . . .
C18 C 0.2989(3) 1.1026(8) 0.5726(4) 0.063(3) Uani 1 1 d . U . . .
H18 H 0.3105 1.1797 0.5733 0.075 Uiso 1 1 calc R U . . .
C19 C 0.2589(3) 1.0795(8) 0.5347(4) 0.057(3) Uani 1 1 d . U . . .
H19 H 0.2429 1.1427 0.5100 0.068 Uiso 1 1 calc R U . . .
C20 C 0.2402(3) 0.9666(8) 0.5305(4) 0.049(2) Uani 1 1 d . U . . .
C21 C 0.1980(3) 0.9409(8) 0.4916(4) 0.056(2) Uani 1 1 d . U . . .
C22 C 0.1717(3) 1.0332(9) 0.4534(4) 0.087(3) Uani 1 1 d . U . . .
H22 H 0.1824 1.1111 0.4528 0.104 Uiso 1 1 calc R U . . .
C23 C 0.1311(4) 1.0075(11) 0.4177(5) 0.102(4) Uani 1 1 d . U . . .
H23 H 0.1139 1.0692 0.3932 0.122 Uiso 1 1 calc R U . . .
C24 C 0.1145(3) 0.8959(10) 0.4164(4) 0.095(4) Uani 1 1 d . U . . .
H24 H 0.0863 0.8808 0.3913 0.115 Uiso 1 1 calc R U . . .
C25 C 0.1397(3) 0.8046(9) 0.4525(4) 0.073(3) Uani 1 1 d . U . . .
H25 H 0.1288 0.7266 0.4519 0.087 Uiso 1 1 calc R U . . .
C26 C 0.1807(3) 0.8284(8) 0.4892(4) 0.051(2) Uani 1 1 d . U . . .
C27 C 0.2065(3) 0.7315(8) 0.5271(3) 0.043(2) Uani 1 1 d . U . . .
N28 N 0.18995(19) 0.6246(6) 0.5252(3) 0.0423(18) Uani 1 1 d . U . . .
C29 C 0.2141(2) 0.5388(7) 0.5617(3) 0.036(2) Uani 1 1 d . U . . .
C30 C 0.1966(2) 0.4229(7) 0.5601(3) 0.037(2) Uani 1 1 d . U . . .
C31 C 0.2216(2) 0.3389(7) 0.5981(3) 0.036(2) Uani 1 1 d . U . . .
N32 N 0.2111(2) 0.2225(6) 0.6067(3) 0.0417(18) Uani 1 1 d . U . . .
C33 C 0.2437(3) 0.1774(7) 0.6496(4) 0.039(2) Uani 1 1 d . U . . .
C34 C 0.2442(3) 0.0520(7) 0.6683(4) 0.043(2) Uani 1 1 d . U . . .
C35 C 0.2108(3) -0.0178(7) 0.6309(4) 0.049(2) Uani 1 1 d . U . . .
H35 H 0.1904 0.0173 0.5964 0.059 Uiso 1 1 calc R U . . .
C36 C 0.2069(3) -0.1374(8) 0.6430(4) 0.055(2) Uani 1 1 d . U . . .
H36 H 0.1836 -0.1835 0.6179 0.066 Uiso 1 1 calc R U . . .
C37 C 0.2374(3) -0.1887(8) 0.6926(4) 0.064(3) Uani 1 1 d . U . . .
H37 H 0.2358 -0.2716 0.7007 0.076 Uiso 1 1 calc R U . . .
C38 C 0.2700(3) -0.1200(8) 0.7301(4) 0.063(3) Uani 1 1 d . U . . .
H38 H 0.2906 -0.1567 0.7640 0.076 Uiso 1 1 calc R U . . .
C39 C 0.2739(3) 0.0030(8) 0.7200(4) 0.047(2) Uani 1 1 d . U . . .
C40 C 0.3095(3) 0.0688(7) 0.7667(4) 0.049(2) Uani 1 1 d . U . . .
C41 C 0.3221(3) 0.0316(8) 0.8223(4) 0.058(3) Uani 1 1 d . U . . .
H41 H 0.3066 -0.0280 0.8293 0.070 Uiso 1 1 calc R U . . .
C42 C 0.3563(3) 0.0783(8) 0.8674(4) 0.071(3) Uani 1 1 d . U . . .
H42 H 0.3636 0.0533 0.9052 0.085 Uiso 1 1 calc R U . . .
C43 C 0.3803(3) 0.1616(8) 0.8582(4) 0.068(3) Uani 1 1 d . U . . .
H43 H 0.4050 0.1905 0.8892 0.081 Uiso 1 1 calc R U . . .
C44 C 0.3679(3) 0.2030(8) 0.8025(4) 0.057(3) Uani 1 1 d . U . . .
H44 H 0.3841 0.2603 0.7955 0.068 Uiso 1 1 calc R U . . .
C45 C 0.3314(2) 0.1596(7) 0.7571(4) 0.042(2) Uani 1 1 d . U . . .
O46 O 0.34418(16) 0.2663(5) 0.6890(2) 0.0468(16) Uani 1 1 d . U . . .
C46 C 0.3203(3) 0.2256(7) 0.7032(4) 0.043(2) Uani 1 1 d . U . . .
N47 N 0.27750(18) 0.2569(5) 0.6704(3) 0.0358(17) Uani 1 1 d . U . . .
C48 C 0.2633(2) 0.3633(7) 0.6374(3) 0.0314(19) Uani 1 1 d . U . . .
C1 C 0.3209(2) 0.5119(7) 0.6887(3) 0.036(2) Uani 1 1 d D U . . .
C2 C 0.3523(2) 0.5513(7) 0.7266(3) 0.047(2) Uani 1 1 d D U . . .
Si1 Si 0.39859(7) 0.6206(2) 0.78282(11) 0.0507(8) Uani 1 1 d D U . . .
C51 C 0.3951(2) 0.6190(7) 0.8506(3) 0.059(2) Uani 1 1 d D U . . .
H51 H 0.4208 0.6567 0.8809 0.070 Uiso 1 1 calc R U . . .
C52 C 0.3923(3) 0.4914(7) 0.8713(4) 0.076(3) Uani 1 1 d D U . . .
H52A H 0.4152 0.4423 0.8741 0.114 Uiso 1 1 calc R U . . .
H52B H 0.3937 0.4965 0.9090 0.114 Uiso 1 1 calc R U . . .
H52C H 0.3664 0.4539 0.8441 0.114 Uiso 1 1 calc R U . . .
C53 C 0.3589(3) 0.6945(8) 0.8466(4) 0.072(3) Uani 1 1 d D U . . .
H53A H 0.3603 0.7763 0.8335 0.108 Uiso 1 1 calc R U . . .
H53B H 0.3330 0.6564 0.8195 0.108 Uiso 1 1 calc R U . . .
H53C H 0.3604 0.6989 0.8844 0.108 Uiso 1 1 calc R U . . .
C54 C 0.4431(2) 0.5262(8) 0.7920(4) 0.073(3) Uani 1 1 d D U . . .
H54 H 0.4414 0.4546 0.8138 0.087 Uiso 1 1 calc R U . . .
C55 C 0.4420(3) 0.4709(11) 0.7407(4) 0.125(5) Uani 1 1 d D U . . .
H55A H 0.4147 0.4376 0.7162 0.188 Uiso 1 1 calc R U . . .
H55B H 0.4483 0.5325 0.7195 0.188 Uiso 1 1 calc R U . . .
H55C H 0.4624 0.4059 0.7523 0.188 Uiso 1 1 calc R U . . .
C56 C 0.4851(2) 0.5806(9) 0.8327(4) 0.092(4) Uani 1 1 d D U . . .
H56A H 0.4841 0.6160 0.8659 0.139 Uiso 1 1 calc R U . . .
H56B H 0.5060 0.5170 0.8456 0.139 Uiso 1 1 calc R U . . .
H56C H 0.4919 0.6437 0.8127 0.139 Uiso 1 1 calc R U . . .
C57 C 0.3992(3) 0.7811(7) 0.7601(4) 0.067(3) Uani 1 1 d D U . . .
H57 H 0.3705 0.8114 0.7450 0.080 Uiso 1 1 calc R U . . .
C58 C 0.4092(3) 0.7922(9) 0.7109(4) 0.098(4) Uani 1 1 d D U . . .
H58A H 0.3918 0.7367 0.6801 0.147 Uiso 1 1 calc R U . . .
H58B H 0.4041 0.8754 0.6964 0.147 Uiso 1 1 calc R U . . .
H58C H 0.4381 0.7718 0.7245 0.147 Uiso 1 1 calc R U . . .
C59 C 0.4260(3) 0.8671(8) 0.8083(4) 0.106(4) Uani 1 1 d D U . . .
H59A H 0.4194 0.8594 0.8397 0.160 Uiso 1 1 calc R U . . .
H59B H 0.4549 0.8468 0.8221 0.160 Uiso 1 1 calc R U . . .
H59C H 0.4210 0.9505 0.7941 0.160 Uiso 1 1 calc R U . . .
C3 C 0.1543(3) 0.3979(7) 0.5202(3) 0.045(2) Uani 1 1 d D U . . .
C4 C 0.1189(2) 0.3787(8) 0.4870(3) 0.055(3) Uani 1 1 d D U . . .
Si2 Si 0.06393(8) 0.3697(3) 0.43908(12) 0.0856(11) Uani 1 1 d D U . . .
C61 C 0.0450(4) 0.2148(12) 0.4370(8) 0.121(6) Uani 0.587(7) 1 d D U P A 1
H61 H 0.0435 0.1787 0.4015 0.145 Uiso 0.587(7) 1 calc R U P A 1
C62 C 0.0004(4) 0.2088(19) 0.4274(10) 0.162(9) Uani 0.587(7) 1 d D U P A 1
H62A H -0.0168 0.2649 0.3967 0.242 Uiso 0.587(7) 1 calc R U P A 1
H62B H -0.0101 0.1263 0.4165 0.242 Uiso 0.587(7) 1 calc R U P A 1
H62C H 0.0000 0.2315 0.4627 0.242 Uiso 0.587(7) 1 calc R U P A 1
C63 C 0.0721(5) 0.1284(18) 0.4843(10) 0.113(8) Uani 0.587(7) 1 d D U P A 1
H63A H 0.1002 0.1329 0.4900 0.169 Uiso 0.587(7) 1 calc R U P A 1
H63B H 0.0718 0.1509 0.5198 0.169 Uiso 0.587(7) 1 calc R U P A 1
H63C H 0.0617 0.0457 0.4736 0.169 Uiso 0.587(7) 1 calc R U P A 1
C64 C 0.0408(5) 0.4830(14) 0.4668(7) 0.100(5) Uani 0.587(7) 1 d D U P A 1
H64 H 0.0104 0.4804 0.4418 0.119 Uiso 0.587(7) 1 calc R U P A 1
C65 C 0.0552(11) 0.6125(16) 0.4645(11) 0.123(8) Uani 0.587(7) 1 d D U P A 1
H65A H 0.0498 0.6308 0.4255 0.184 Uiso 0.587(7) 1 calc R U P A 1
H65B H 0.0404 0.6700 0.4761 0.184 Uiso 0.587(7) 1 calc R U P A 1
H65C H 0.0847 0.6191 0.4906 0.184 Uiso 0.587(7) 1 calc R U P A 1
C66 C 0.0494(6) 0.4552(18) 0.5280(7) 0.108(7) Uani 0.587(7) 1 d D U P A 1
H66A H 0.0403 0.3728 0.5298 0.163 Uiso 0.587(7) 1 calc R U P A 1
H66B H 0.0789 0.4621 0.5540 0.163 Uiso 0.587(7) 1 calc R U P A 1
H66C H 0.0346 0.5129 0.5395 0.163 Uiso 0.587(7) 1 calc R U P A 1
C67 C 0.0588(5) 0.4174(16) 0.3671(5) 0.097(5) Uani 0.587(7) 1 d D U P A 1
H67 H 0.0752 0.4933 0.3744 0.116 Uiso 0.587(7) 1 calc R U P A 1
C68 C 0.0148(6) 0.451(3) 0.3232(7) 0.184(12) Uani 0.587(7) 1 d D U P A 1
H68A H 0.0039 0.5095 0.3400 0.276 Uiso 0.587(7) 1 calc R U P A 1
H68B H 0.0148 0.4863 0.2894 0.276 Uiso 0.587(7) 1 calc R U P A 1
H68C H -0.0023 0.3779 0.3121 0.276 Uiso 0.587(7) 1 calc R U P A 1
C69 C 0.0779(9) 0.326(3) 0.3438(11) 0.112(10) Uani 0.587(7) 1 d D U P A 1
H69A H 0.1059 0.3077 0.3733 0.168 Uiso 0.587(7) 1 calc R U P A 1
H69B H 0.0616 0.2518 0.3329 0.168 Uiso 0.587(7) 1 calc R U P A 1
H69C H 0.0786 0.3602 0.3102 0.168 Uiso 0.587(7) 1 calc R U P A 1
C61B C 0.0415(6) 0.2880(18) 0.4799(8) 0.109(6) Uani 0.413(7) 1 d D U P A 2
H61B H 0.0111 0.2901 0.4548 0.130 Uiso 0.413(7) 1 calc R U P A 2
C62B C 0.0492(12) 0.351(3) 0.5355(11) 0.170(12) Uani 0.413(7) 1 d D U P A 2
H62D H 0.0409 0.4363 0.5275 0.255 Uiso 0.413(7) 1 calc R U P A 2
H62E H 0.0332 0.3113 0.5513 0.255 Uiso 0.413(7) 1 calc R U P A 2
H62F H 0.0784 0.3468 0.5631 0.255 Uiso 0.413(7) 1 calc R U P A 2
C63B C 0.0530(8) 0.1569(19) 0.4866(10) 0.083(8) Uani 0.413(7) 1 d D U P A 2
H63D H 0.0471 0.1234 0.4493 0.124 Uiso 0.413(7) 1 calc R U P A 2
H63E H 0.0823 0.1485 0.5132 0.124 Uiso 0.413(7) 1 calc R U P A 2
H63F H 0.0371 0.1131 0.5015 0.124 Uiso 0.413(7) 1 calc R U P A 2
C64B C 0.0424(6) 0.5297(13) 0.4265(9) 0.095(6) Uani 0.413(7) 1 d D U P A 2
H64B H 0.0121 0.5221 0.4111 0.115 Uiso 0.413(7) 1 calc R U P A 2
C65B C 0.0491(7) 0.597(2) 0.3813(9) 0.113(9) Uani 0.413(7) 1 d D U P A 2
H65D H 0.0389 0.5483 0.3465 0.170 Uiso 0.413(7) 1 calc R U P A 2
H65E H 0.0343 0.6745 0.3723 0.170 Uiso 0.413(7) 1 calc R U P A 2
H65F H 0.0784 0.6129 0.3961 0.170 Uiso 0.413(7) 1 calc R U P A 2
C66B C 0.0584(18) 0.607(2) 0.4805(12) 0.122(12) Uani 0.413(7) 1 d D U P A 2
H66D H 0.0542 0.5643 0.5096 0.183 Uiso 0.413(7) 1 calc R U P A 2
H66E H 0.0877 0.6226 0.4951 0.183 Uiso 0.413(7) 1 calc R U P A 2
H66F H 0.0436 0.6842 0.4714 0.183 Uiso 0.413(7) 1 calc R U P A 2
C67B C 0.0492(4) 0.2918(16) 0.3705(5) 0.051(5) Uani 0.413(7) 1 d D U P A 2
H67B H 0.0551 0.2037 0.3789 0.062 Uiso 0.413(7) 1 calc R U P A 2
C68B C 0.0033(5) 0.3048(19) 0.3293(8) 0.067(7) Uani 0.413(7) 1 d D U P A 2
H68D H -0.0124 0.2759 0.3479 0.100 Uiso 0.413(7) 1 calc R U P A 2
H68E H -0.0032 0.3901 0.3188 0.100 Uiso 0.413(7) 1 calc R U P A 2
H68F H -0.0039 0.2568 0.2948 0.100 Uiso 0.413(7) 1 calc R U P A 2
C69B C 0.0744(9) 0.337(3) 0.3419(13) 0.071(9) Uani 0.413(7) 1 d D U P A 2
H69D H 0.1037 0.3282 0.3686 0.107 Uiso 0.413(7) 1 calc R U P A 2
H69E H 0.0674 0.2890 0.3074 0.107 Uiso 0.413(7) 1 calc R U P A 2
H69F H 0.0681 0.4223 0.3314 0.107 Uiso 0.413(7) 1 calc R U P A 2


_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
C11 C48 1.385(10) . ?
C11 C1 1.439(10) . ?
C11 C12 1.446(10) . ?
C12 N13 1.337(9) . ?
C12 C29 1.432(10) . ?
N13 C14 1.337(9) . ?
C14 C27 1.409(10) . ?
C14 C15 1.464(10) . ?
C15 C16 1.384(10) . ?
C15 C20 1.417(10) . ?
C16 C17 1.367(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.365(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.405(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.438(11) . ?
C21 C26 1.386(11) . ?
C21 C22 1.442(12) . ?
C22 C23 1.375(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.372(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.402(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.470(11) . ?
C27 N28 1.322(9) . ?
N28 C29 1.349(9) . ?
C29 C30 1.428(10) . ?
C30 C31 1.361(10) . ?
C30 C3 1.443(10) . ?
C31 N32 1.395(9) . ?
C31 C48 1.421(10) . ?
N32 C33 1.305(9) . ?
C33 N47 1.409(9) . ?
C33 C34 1.470(11) . ?
C34 C35 1.395(10) . ?
C34 C39 1.400(10) . ?
C35 C36 1.386(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.387(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.374(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.407(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.501(11) . ?
C40 C41 1.384(11) . ?
C40 C45 1.389(11) . ?
C41 C42 1.366(11) . ?
C41 H41 0.9500 . ?
C42 C43 1.382(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.401(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.402(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.479(11) . ?
O46 C46 1.203(9) . ?
C46 N47 1.443(10) . ?
N47 C48 1.412(9) . ?
C1 C2 1.203(9) . ?
C2 Si1 1.825(8) . ?
Si1 C54 1.867(8) . ?
Si1 C51 1.868(8) . ?
Si1 C57 1.878(8) . ?
C51 C52 1.535(9) . ?
C51 C53 1.540(9) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.478(10) . ?
C54 C56 1.535(9) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C59 1.524(9) . ?
C57 C58 1.526(9) . ?
C57 H57 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C3 C4 1.201(9) . ?
C4 Si2 1.823(8) . ?
Si2 C61 1.841(12) . ?
Si2 C67B 1.849(12) . ?
Si2 C64 1.857(11) . ?
Si2 C61B 1.883(13) . ?
Si2 C64B 1.904(13) . ?
Si2 C67 1.905(11) . ?
C61 C63 1.517(13) . ?
C61 C62 1.551(13) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C66 1.532(13) . ?
C64 C65 1.541(14) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C69 1.524(15) . ?
C67 C68 1.532(13) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C61B C63B 1.498(14) . ?
C61B C62B 1.533(14) . ?
C61B H61B 1.0000 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
C64B C66B 1.529(15) . ?
C64B C65B 1.534(14) . ?
C64B H64B 1.0000 . ?
C65B H65D 0.9800 . ?
C65B H65E 0.9800 . ?
C65B H65F 0.9800 . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 0.9800 . ?
C67B C68B 1.531(13) . ?
C67B C69B 1.541(15) . ?
C67B H67B 1.0000 . ?
C68B H68D 0.9800 . ?
C68B H68E 0.9800 . ?
C68B H68F 0.9800 . ?
C69B H69D 0.9800 . ?
C69B H69E 0.9800 . ?
C69B H69F 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
C48 C11 C1 126.2(7) . . ?
C48 C11 C12 114.6(7) . . ?
C1 C11 C12 118.9(7) . . ?
N13 C12 C29 120.6(7) . . ?
N13 C12 C11 118.2(7) . . ?
C29 C12 C11 121.2(7) . . ?
C12 N13 C14 117.9(7) . . ?
N13 C14 C27 121.2(7) . . ?
N13 C14 C15 117.0(7) . . ?
C27 C14 C15 121.8(7) . . ?
C16 C15 C20 121.1(8) . . ?
C16 C15 C14 121.1(8) . . ?
C20 C15 C14 117.8(8) . . ?
C17 C16 C15 120.6(8) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.1(9) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 119.3(9) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 123.2(9) . . ?
C18 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C19 C20 C15 115.6(9) . . ?
C19 C20 C21 124.1(8) . . ?
C15 C20 C21 120.3(8) . . ?
C26 C21 C20 122.1(8) . . ?
C26 C21 C22 117.4(9) . . ?
C20 C21 C22 120.4(9) . . ?
C23 C22 C21 119.3(10) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C24 C23 C22 122.4(11) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C23 C24 C25 118.9(10) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 119.9(10) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C21 122.0(8) . . ?
C25 C26 C27 118.9(8) . . ?
C21 C26 C27 119.1(9) . . ?
N28 C27 C14 122.0(7) . . ?
N28 C27 C26 119.1(8) . . ?
C14 C27 C26 118.9(8) . . ?
C27 N28 C29 117.6(7) . . ?
N28 C29 C30 118.1(7) . . ?
N28 C29 C12 120.7(7) . . ?
C30 C29 C12 121.2(7) . . ?
C31 C30 C29 116.7(7) . . ?
C31 C30 C3 122.3(8) . . ?
C29 C30 C3 121.0(7) . . ?
C30 C31 N32 127.3(7) . . ?
C30 C31 C48 122.4(8) . . ?
N32 C31 C48 110.3(7) . . ?
C33 N32 C31 106.2(7) . . ?
N32 C33 N47 112.8(7) . . ?
N32 C33 C34 120.8(8) . . ?
N47 C33 C34 126.1(8) . . ?
C35 C34 C39 120.3(8) . . ?
C35 C34 C33 114.6(8) . . ?
C39 C34 C33 125.0(8) . . ?
C36 C35 C34 121.2(9) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C37 118.8(9) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C38 C37 C36 120.3(9) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 122.0(9) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
C34 C39 C38 117.2(9) . . ?
C34 C39 C40 126.7(8) . . ?
C38 C39 C40 116.1(8) . . ?
C41 C40 C45 118.6(9) . . ?
C41 C40 C39 117.3(8) . . ?
C45 C40 C39 124.0(8) . . ?
C42 C41 C40 121.9(10) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C41 C42 C43 120.3(10) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C42 C43 C44 119.2(9) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C43 C44 C45 119.8(9) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C40 C45 C44 119.9(8) . . ?
C40 C45 C46 128.0(8) . . ?
C44 C45 C46 112.1(8) . . ?
O46 C46 N47 118.8(8) . . ?
O46 C46 C45 125.4(8) . . ?
N47 C46 C45 115.1(8) . . ?
C33 N47 C48 106.0(6) . . ?
C33 N47 C46 127.2(7) . . ?
C48 N47 C46 123.6(6) . . ?
C11 C48 N47 131.2(7) . . ?
C11 C48 C31 123.7(7) . . ?
N47 C48 C31 104.6(7) . . ?
C2 C1 C11 174.6(8) . . ?
C1 C2 Si1 176.4(8) . . ?
C2 Si1 C54 107.6(4) . . ?
C2 Si1 C51 108.4(4) . . ?
C54 Si1 C51 109.3(4) . . ?
C2 Si1 C57 106.5(4) . . ?
C54 Si1 C57 115.2(4) . . ?
C51 Si1 C57 109.6(4) . . ?
C52 C51 C53 108.6(7) . . ?
C52 C51 Si1 113.6(6) . . ?
C53 C51 Si1 112.7(6) . . ?
C52 C51 H51 107.2 . . ?
C53 C51 H51 107.2 . . ?
Si1 C51 H51 107.2 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C56 112.7(8) . . ?
C55 C54 Si1 118.4(6) . . ?
C56 C54 Si1 114.2(6) . . ?
C55 C54 H54 103.0 . . ?
C56 C54 H54 103.0 . . ?
Si1 C54 H54 103.0 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C59 C57 C58 110.0(8) . . ?
C59 C57 Si1 115.0(6) . . ?
C58 C57 Si1 113.3(6) . . ?
C59 C57 H57 105.9 . . ?
C58 C57 H57 105.9 . . ?
Si1 C57 H57 105.9 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C4 C3 C30 179.1(10) . . ?
C3 C4 Si2 172.3(8) . . ?
C4 Si2 C61 110.8(6) . . ?
C4 Si2 C67B 115.0(5) . . ?
C4 Si2 C64 105.1(6) . . ?
C61 Si2 C64 113.5(7) . . ?
C4 Si2 C61B 106.1(7) . . ?
C67B Si2 C61B 109.9(8) . . ?
C4 Si2 C64B 108.0(7) . . ?
C67B Si2 C64B 110.9(8) . . ?
C61B Si2 C64B 106.5(9) . . ?
C4 Si2 C67 103.4(5) . . ?
C61 Si2 C67 111.8(8) . . ?
C64 Si2 C67 111.6(7) . . ?
C63 C61 C62 110.1(13) . . ?
C63 C61 Si2 117.9(12) . . ?
C62 C61 Si2 113.9(11) . . ?
C63 C61 H61 104.5 . . ?
C62 C61 H61 104.5 . . ?
Si2 C61 H61 104.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C66 C64 C65 109.1(14) . . ?
C66 C64 Si2 112.5(11) . . ?
C65 C64 Si2 112.1(12) . . ?
C66 C64 H64 107.6 . . ?
C65 C64 H64 107.6 . . ?
Si2 C64 H64 107.6 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C69 C67 C68 112.5(15) . . ?
C69 C67 Si2 112.4(13) . . ?
C68 C67 Si2 113.2(11) . . ?
C69 C67 H67 106.0 . . ?
C68 C67 H67 106.0 . . ?
Si2 C67 H67 106.0 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C63B C61B C62B 114.6(17) . . ?
C63B C61B Si2 110.6(13) . . ?
C62B C61B Si2 113.9(15) . . ?
C63B C61B H61B 105.6 . . ?
C62B C61B H61B 105.6 . . ?
Si2 C61B H61B 105.6 . . ?
C61B C62B H62D 109.5 . . ?
C61B C62B H62E 109.5 . . ?
H62D C62B H62E 109.5 . . ?
C61B C62B H62F 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
C61B C63B H63D 109.5 . . ?
C61B C63B H63E 109.5 . . ?
H63D C63B H63E 109.5 . . ?
C61B C63B H63F 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
C66B C64B C65B 109.1(17) . . ?
C66B C64B Si2 114.3(16) . . ?
C65B C64B Si2 112.4(13) . . ?
C66B C64B H64B 106.9 . . ?
C65B C64B H64B 106.9 . . ?
Si2 C64B H64B 106.9 . . ?
C64B C65B H65D 109.5 . . ?
C64B C65B H65E 109.5 . . ?
H65D C65B H65E 109.5 . . ?
C64B C65B H65F 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
C64B C66B H66D 109.5 . . ?
C64B C66B H66E 109.5 . . ?
H66D C66B H66E 109.5 . . ?
C64B C66B H66F 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
C68B C67B C69B 110.2(15) . . ?
C68B C67B Si2 111.7(11) . . ?
C69B C67B Si2 111.8(14) . . ?
C68B C67B H67B 107.7 . . ?
C69B C67B H67B 107.7 . . ?
Si2 C67B H67B 107.7 . . ?
C67B C68B H68D 109.5 . . ?
C67B C68B H68E 109.5 . . ?
H68D C68B H68E 109.5 . . ?
C67B C68B H68F 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
C67B C69B H69D 109.5 . . ?
C67B C69B H69E 109.5 . . ?
H69D C69B H69E 109.5 . . ?
C67B C69B H69F 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 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
C48 C11 C12 N13 -177.1(7) . . . . ?
C1 C11 C12 N13 8.6(11) . . . . ?
C48 C11 C12 C29 4.3(11) . . . . ?
C1 C11 C12 C29 -170.0(7) . . . . ?
C29 C12 N13 C14 0.2(11) . . . . ?
C11 C12 N13 C14 -178.5(7) . . . . ?
C12 N13 C14 C27 0.9(11) . . . . ?
C12 N13 C14 C15 179.4(7) . . . . ?
N13 C14 C15 C16 1.0(11) . . . . ?
C27 C14 C15 C16 179.4(8) . . . . ?
N13 C14 C15 C20 -177.9(7) . . . . ?
C27 C14 C15 C20 0.6(11) . . . . ?
C20 C15 C16 C17 0.3(13) . . . . ?
C14 C15 C16 C17 -178.6(8) . . . . ?
C15 C16 C17 C18 -2.1(13) . . . . ?
C16 C17 C18 C19 2.8(14) . . . . ?
C17 C18 C19 C20 -1.6(14) . . . . ?
C18 C19 C20 C15 -0.2(13) . . . . ?
C18 C19 C20 C21 179.0(8) . . . . ?
C16 C15 C20 C19 0.9(12) . . . . ?
C14 C15 C20 C19 179.7(7) . . . . ?
C16 C15 C20 C21 -178.3(8) . . . . ?
C14 C15 C20 C21 0.6(12) . . . . ?
C19 C20 C21 C26 -179.4(8) . . . . ?
C15 C20 C21 C26 -0.3(13) . . . . ?
C19 C20 C21 C22 0.1(14) . . . . ?
C15 C20 C21 C22 179.3(8) . . . . ?
C26 C21 C22 C23 1.6(15) . . . . ?
C20 C21 C22 C23 -178.0(10) . . . . ?
C21 C22 C23 C24 -1.1(19) . . . . ?
C22 C23 C24 C25 -0.1(19) . . . . ?
C23 C24 C25 C26 0.6(17) . . . . ?
C24 C25 C26 C21 0.0(15) . . . . ?
C24 C25 C26 C27 179.5(9) . . . . ?
C20 C21 C26 C25 178.5(9) . . . . ?
C22 C21 C26 C25 -1.1(14) . . . . ?
C20 C21 C26 C27 -1.0(13) . . . . ?
C22 C21 C26 C27 179.4(8) . . . . ?
N13 C14 C27 N28 -0.7(12) . . . . ?
C15 C14 C27 N28 -179.1(7) . . . . ?
N13 C14 C27 C26 176.5(7) . . . . ?
C15 C14 C27 C26 -1.8(12) . . . . ?
C25 C26 C27 N28 -0.2(12) . . . . ?
C21 C26 C27 N28 179.3(8) . . . . ?
C25 C26 C27 C14 -177.5(8) . . . . ?
C21 C26 C27 C14 2.0(12) . . . . ?
C14 C27 N28 C29 -0.8(12) . . . . ?
C26 C27 N28 C29 -178.0(7) . . . . ?
C27 N28 C29 C30 -179.9(7) . . . . ?
C27 N28 C29 C12 1.9(11) . . . . ?
N13 C12 C29 N28 -1.7(12) . . . . ?
C11 C12 C29 N28 177.0(7) . . . . ?
N13 C12 C29 C30 -179.8(7) . . . . ?
C11 C12 C29 C30 -1.2(12) . . . . ?
N28 C29 C30 C31 -178.9(7) . . . . ?
C12 C29 C30 C31 -0.7(11) . . . . ?
N28 C29 C30 C3 0.4(11) . . . . ?
C12 C29 C30 C3 178.6(7) . . . . ?
C29 C30 C31 N32 176.3(7) . . . . ?
C3 C30 C31 N32 -3.0(13) . . . . ?
C29 C30 C31 C48 -0.7(11) . . . . ?
C3 C30 C31 C48 -180.0(7) . . . . ?
C30 C31 N32 C33 -176.0(8) . . . . ?
C48 C31 N32 C33 1.3(9) . . . . ?
C31 N32 C33 N47 -1.9(9) . . . . ?
C31 N32 C33 C34 -176.4(7) . . . . ?
N32 C33 C34 C35 11.2(11) . . . . ?
N47 C33 C34 C35 -162.6(7) . . . . ?
N32 C33 C34 C39 -166.1(8) . . . . ?
N47 C33 C34 C39 20.1(13) . . . . ?
C39 C34 C35 C36 -1.9(12) . . . . ?
C33 C34 C35 C36 -179.3(7) . . . . ?
C34 C35 C36 C37 -1.9(12) . . . . ?
C35 C36 C37 C38 2.9(13) . . . . ?
C36 C37 C38 C39 -0.3(14) . . . . ?
C35 C34 C39 C38 4.4(12) . . . . ?
C33 C34 C39 C38 -178.4(8) . . . . ?
C35 C34 C39 C40 -174.5(8) . . . . ?
C33 C34 C39 C40 2.7(13) . . . . ?
C37 C38 C39 C34 -3.4(13) . . . . ?
C37 C38 C39 C40 175.7(8) . . . . ?
C34 C39 C40 C41 147.3(8) . . . . ?
C38 C39 C40 C41 -31.6(11) . . . . ?
C34 C39 C40 C45 -36.1(13) . . . . ?
C38 C39 C40 C45 145.0(8) . . . . ?
C45 C40 C41 C42 -2.7(13) . . . . ?
C39 C40 C41 C42 174.2(8) . . . . ?
C40 C41 C42 C43 -2.5(14) . . . . ?
C41 C42 C43 C44 3.8(14) . . . . ?
C42 C43 C44 C45 0.0(13) . . . . ?
C41 C40 C45 C44 6.4(12) . . . . ?
C39 C40 C45 C44 -170.2(8) . . . . ?
C41 C40 C45 C46 -170.2(8) . . . . ?
C39 C40 C45 C46 13.2(13) . . . . ?
C43 C44 C45 C40 -5.1(12) . . . . ?
C43 C44 C45 C46 172.0(8) . . . . ?
C40 C45 C46 O46 -149.5(9) . . . . ?
C44 C45 C46 O46 33.7(12) . . . . ?
C40 C45 C46 N47 39.9(12) . . . . ?
C44 C45 C46 N47 -136.9(7) . . . . ?
N32 C33 N47 C48 1.7(9) . . . . ?
C34 C33 N47 C48 176.0(7) . . . . ?
N32 C33 N47 C46 -158.5(7) . . . . ?
C34 C33 N47 C46 15.7(13) . . . . ?
O46 C46 N47 C33 132.0(8) . . . . ?
C45 C46 N47 C33 -56.7(10) . . . . ?
O46 C46 N47 C48 -25.0(11) . . . . ?
C45 C46 N47 C48 146.3(7) . . . . ?
C1 C11 C48 N47 -2.9(14) . . . . ?
C12 C11 C48 N47 -176.7(7) . . . . ?
C1 C11 C48 C31 168.0(7) . . . . ?
C12 C11 C48 C31 -5.8(11) . . . . ?
C33 N47 C48 C11 171.3(8) . . . . ?
C46 N47 C48 C11 -27.5(12) . . . . ?
C33 N47 C48 C31 -0.8(8) . . . . ?
C46 N47 C48 C31 160.3(7) . . . . ?
C30 C31 C48 C11 4.3(12) . . . . ?
N32 C31 C48 C11 -173.2(7) . . . . ?
C30 C31 C48 N47 177.2(7) . . . . ?
N32 C31 C48 N47 -0.2(8) . . . . ?
C2 Si1 C51 C52 61.4(7) . . . . ?
C54 Si1 C51 C52 -55.6(7) . . . . ?
C57 Si1 C51 C52 177.2(6) . . . . ?
C2 Si1 C51 C53 -62.7(7) . . . . ?
C54 Si1 C51 C53 -179.7(6) . . . . ?
C57 Si1 C51 C53 53.1(7) . . . . ?
C2 Si1 C54 C55 36.4(10) . . . . ?
C51 Si1 C54 C55 154.0(8) . . . . ?
C57 Si1 C54 C55 -82.2(9) . . . . ?
C2 Si1 C54 C56 172.9(7) . . . . ?
C51 Si1 C54 C56 -69.6(8) . . . . ?
C57 Si1 C54 C56 54.3(8) . . . . ?
C2 Si1 C57 C59 159.6(7) . . . . ?
C54 Si1 C57 C59 -81.2(8) . . . . ?
C51 Si1 C57 C59 42.5(8) . . . . ?
C2 Si1 C57 C58 -72.7(7) . . . . ?
C54 Si1 C57 C58 46.5(8) . . . . ?
C51 Si1 C57 C58 170.3(6) . . . . ?
C4 Si2 C61 C63 16.8(18) . . . . ?
C64 Si2 C61 C63 -101.2(16) . . . . ?
C67 Si2 C61 C63 131.5(16) . . . . ?
C4 Si2 C61 C62 148.1(13) . . . . ?
C64 Si2 C61 C62 30.1(17) . . . . ?
C67 Si2 C61 C62 -97.1(15) . . . . ?
C4 Si2 C64 C66 -61.1(13) . . . . ?
C61 Si2 C64 C66 60.1(14) . . . . ?
C67 Si2 C64 C66 -172.5(12) . . . . ?
C4 Si2 C64 C65 62.3(16) . . . . ?
C61 Si2 C64 C65 -176.5(15) . . . . ?
C67 Si2 C64 C65 -49.1(17) . . . . ?
C4 Si2 C61B C63B -71.2(16) . . . . ?
C67B Si2 C61B C63B 53.7(18) . . . . ?
C64B Si2 C61B C63B 173.9(15) . . . . ?
C4 Si2 C61B C62B 60(2) . . . . ?
C67B Si2 C61B C62B -175.5(19) . . . . ?
C64B Si2 C61B C62B -55(2) . . . . ?
C4 Si2 C67B C68B -171.4(11) . . . . ?
C61B Si2 C67B C68B 69.0(15) . . . . ?
C64B Si2 C67B C68B -48.5(15) . . . . ?
C4 Si2 C67B C69B -47.4(18) . . . . ?
C61B Si2 C67B C69B -167.1(17) . . . . ?
C64B Si2 C67B C69B 75.5(18) . . . . ?

_refine_diff_density_max         0.428
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.053


# start Validation Reply Form
_vrf_THETM01_pb15                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: We have cut the dataset at a resolution of 1.06  due to 
I/sigma and R(int) criteria. Despite of using a high intensity source 
and long irradiation times this was the best achievable resolution. 
The data to parameter ratio is still acceptable. In 
order to compensate partially for the lack of information we used 
local symmetry restraints (SHELX SAME command) for parts of the structure 
and rigid bond restraints (SHELX RIGU command) for all atoms.
;
####################################################################### 
# 
# 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_pb14_sq
_database_code_depnum_ccdc_archive 'CCDC 1408367'
_audit_update_record             
;
2015-06-23 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '17 in manuscript'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H66 Cl0 N4 Si2'
_chemical_formula_weight         995.42

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   18.0690(12)
_cell_length_b                   24.9858(17)
_cell_length_c                   29.3954(19)
_cell_angle_alpha                90
_cell_angle_beta                 101.4712(17)
_cell_angle_gamma                90
_cell_volume                     13006.0(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8841
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      21.51

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_F_000             4240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.094
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8109
_exptl_absorpt_correction_T_max  0.9578
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microsource'
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78017
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.079
_diffrn_reflns_theta_max         20.816
_diffrn_reflns_theta_full        20.816
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13606
_reflns_number_gt                8280
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _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-2014/7 (Sheldrick, 2014)'
_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)+(0.0671P)²+48.5294P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13606
_refine_ls_number_parameters     1443
_refine_ls_number_restraints     2036
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.0855
_refine_ls_wR_factor_ref         0.2237
_refine_ls_wR_factor_gt          0.1966
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.019
_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_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_1 Si 0.18649(11) 0.51217(8) 0.11061(7) 0.0426(6) Uani 1 1 d . U . . .
Si2_1 Si 0.57934(11) 0.79298(8) 0.37540(7) 0.0415(5) Uani 1 1 d . U . . .
C1_1 C 0.2768(3) 0.5878(2) 0.1818(2) 0.0313(16) Uani 1 1 d . U . . .
C2_1 C 0.2362(4) 0.5594(3) 0.1543(2) 0.0392(18) Uani 1 1 d . U . . .
C3_1 C 0.4862(4) 0.7177(2) 0.3059(2) 0.0316(16) Uani 1 1 d . U . . .
C4_1 C 0.5285(4) 0.7479(3) 0.3307(2) 0.0386(18) Uani 1 1 d . U . . .
C5_1 C 0.0225(4) 0.7895(3) 0.2600(3) 0.0523(18) Uani 1 1 d . U . . .
H5_1 H -0.0148 0.7665 0.2390 0.063 Uiso 1 1 calc R U . . .
C6_1 C 0.1174(4) 0.8499(3) 0.3153(3) 0.0444(17) Uani 1 1 d . U . . .
H6_1 H 0.1536 0.8735 0.3365 0.053 Uiso 1 1 calc R U . . .
C7_1 C 0.7362(4) 0.5089(3) 0.2305(3) 0.0453(17) Uani 1 1 d . U . . .
H7_1 H 0.7733 0.5276 0.2552 0.054 Uiso 1 1 calc R U . . .
C8_1 C 0.6420(4) 0.4589(3) 0.1665(3) 0.0533(19) Uani 1 1 d . U . . .
H8_1 H 0.6062 0.4392 0.1418 0.064 Uiso 1 1 calc R U . . .
C11_1 C 0.3280(3) 0.6197(2) 0.2135(2) 0.0291(15) Uani 1 1 d . U . . .
C12_1 C 0.3027(3) 0.6630(2) 0.2361(2) 0.0284(15) Uani 1 1 d . U . . .
N13_1 N 0.2275(3) 0.67436(19) 0.22844(18) 0.0318(13) Uani 1 1 d . U . . .
C14_1 C 0.2056(3) 0.7163(2) 0.2498(2) 0.0342(16) Uani 1 1 d . U . . .
C15_1 C 0.1264(4) 0.7279(2) 0.2424(2) 0.0399(18) Uani 1 1 d . U . . .
H15_1 H 0.0909 0.7059 0.2227 0.048 Uiso 1 1 calc R U . . .
C16_1 C 0.1031(4) 0.7706(3) 0.2640(2) 0.0438(18) Uani 1 1 d . U . . .
C17_1 C 0.1566(4) 0.8039(2) 0.2944(2) 0.0395(17) Uani 1 1 d . U . . .
C18_1 C 0.2317(4) 0.7948(2) 0.3020(2) 0.0378(17) Uani 1 1 d . U . . .
H18_1 H 0.2659 0.8178 0.3216 0.045 Uiso 1 1 calc R U . . .
C19_1 C 0.2589(4) 0.7498(2) 0.2800(2) 0.0334(16) Uani 1 1 d . U . . .
N20_1 N 0.3329(3) 0.73964(19) 0.28843(18) 0.0331(13) Uani 1 1 d . U . . .
C21_1 C 0.3561(3) 0.6960(2) 0.2673(2) 0.0305(15) Uani 1 1 d . U . . .
C22_1 C 0.4341(3) 0.6846(2) 0.2754(2) 0.0269(15) Uani 1 1 d . U . . .
C23_1 C 0.4589(3) 0.6396(2) 0.2532(2) 0.0270(15) Uani 1 1 d . U . . .
N24_1 N 0.5331(3) 0.62723(19) 0.26286(18) 0.0324(13) Uani 1 1 d . U . . .
C25_1 C 0.5558(3) 0.5860(2) 0.2396(2) 0.0291(15) Uani 1 1 d . U . . .
C26_1 C 0.6335(3) 0.5706(3) 0.2491(2) 0.0362(17) Uani 1 1 d . U . . .
H26_1 H 0.6685 0.5889 0.2724 0.043 Uiso 1 1 calc R U . . .
C27_1 C 0.6569(3) 0.5308(3) 0.2256(2) 0.0364(16) Uani 1 1 d . U . . .
C28_1 C 0.6042(4) 0.5030(2) 0.1897(2) 0.0372(17) Uani 1 1 d . U . . .
C29_1 C 0.5302(4) 0.5153(3) 0.1802(2) 0.0404(18) Uani 1 1 d . U . . .
H29_1 H 0.4964 0.4964 0.1568 0.048 Uiso 1 1 calc R U . . .
C30_1 C 0.5030(4) 0.5570(2) 0.2055(2) 0.0326(16) Uani 1 1 d . U . . .
N31_1 N 0.4292(3) 0.56764(19) 0.19671(18) 0.0335(13) Uani 1 1 d . U . . .
C32_1 C 0.4058(4) 0.6084(2) 0.2204(2) 0.0299(15) Uani 1 1 d . U . . .
C41_1 C 0.0111(4) 0.7891(3) 0.3099(3) 0.0515(18) Uani 1 1 d . U . . .
C42_1 C -0.0431(4) 0.7604(3) 0.3269(3) 0.062(2) Uani 1 1 d . U . . .
H42_1 H -0.0772 0.7377 0.3069 0.075 Uiso 1 1 calc R U . . .
C43_1 C -0.0471(5) 0.7651(4) 0.3732(4) 0.081(3) Uani 1 1 d . U . . .
H43_1 H -0.0833 0.7447 0.3850 0.097 Uiso 1 1 calc R U . . .
C44_1 C 0.0003(5) 0.7986(4) 0.4023(4) 0.085(3) Uani 1 1 d . U . . .
H44_1 H -0.0049 0.8029 0.4336 0.102 Uiso 1 1 calc R U . . .
C45_1 C 0.0557(4) 0.8261(3) 0.3857(3) 0.062(2) Uani 1 1 d . U . . .
H45_1 H 0.0904 0.8480 0.4062 0.074 Uiso 1 1 calc R U . . .
C46_1 C 0.0610(4) 0.8220(3) 0.3395(3) 0.0491(18) Uani 1 1 d . U . . .
C51_1 C 0.0199(4) 0.8474(3) 0.2448(3) 0.0540(19) Uani 1 1 d . U . . .
C52_1 C -0.0248(5) 0.8680(4) 0.2063(3) 0.077(3) Uani 1 1 d . U . . .
H52_1 H -0.0589 0.8455 0.1862 0.093 Uiso 1 1 calc R U . . .
C53_1 C -0.0208(6) 0.9220(4) 0.1963(4) 0.093(3) Uani 1 1 d . U . . .
H53_1 H -0.0533 0.9371 0.1701 0.112 Uiso 1 1 calc R U . . .
C54_1 C 0.0310(5) 0.9532(4) 0.2250(3) 0.080(3) Uani 1 1 d . U . . .
H54_1 H 0.0346 0.9900 0.2177 0.096 Uiso 1 1 calc R U . . .
C55_1 C 0.0786(5) 0.9330(3) 0.2647(3) 0.061(2) Uani 1 1 d . U . . .
H55_1 H 0.1142 0.9552 0.2841 0.073 Uiso 1 1 calc R U . . .
C56_1 C 0.0717(4) 0.8795(3) 0.2744(3) 0.0473(18) Uani 1 1 d . U . . .
C61_1 C 0.7295(4) 0.4490(3) 0.2404(3) 0.056(2) Uani 1 1 d . U . . .
C62_1 C 0.7677(5) 0.4211(4) 0.2779(3) 0.083(3) Uani 1 1 d . U . . .
H62_1 H 0.8038 0.4382 0.3013 0.100 Uiso 1 1 calc R U . . .
C63_1 C 0.7516(6) 0.3663(4) 0.2807(4) 0.108(3) Uani 1 1 d . U . . .
H63_1 H 0.7760 0.3461 0.3067 0.130 Uiso 1 1 calc R U . . .
C64_1 C 0.7003(6) 0.3415(5) 0.2454(5) 0.114(4) Uani 1 1 d . U . . .
H64_1 H 0.6902 0.3044 0.2480 0.136 Uiso 1 1 calc R U . . .
C65_1 C 0.6641(5) 0.3689(3) 0.2072(4) 0.084(3) Uani 1 1 d . U . . .
H65_1 H 0.6302 0.3516 0.1828 0.101 Uiso 1 1 calc R U . . .
C66_1 C 0.6794(4) 0.4237(3) 0.2061(3) 0.056(2) Uani 1 1 d . U . . .
C71_1 C 0.7560(4) 0.5134(3) 0.1840(3) 0.0479(18) Uani 1 1 d . U . . .
C72_1 C 0.8156(5) 0.5416(3) 0.1730(4) 0.073(2) Uani 1 1 d . U . . .
H72_1 H 0.8499 0.5597 0.1967 0.087 Uiso 1 1 calc R U . . .
C73_1 C 0.8257(6) 0.5439(4) 0.1277(4) 0.092(3) Uani 1 1 d . U . . .
H73_1 H 0.8676 0.5629 0.1207 0.110 Uiso 1 1 calc R U . . .
C74_1 C 0.7773(6) 0.5196(4) 0.0932(4) 0.099(3) Uani 1 1 d . U . . .
H74_1 H 0.7848 0.5224 0.0623 0.119 Uiso 1 1 calc R U . . .
C75_1 C 0.7156(5) 0.4900(4) 0.1024(3) 0.082(3) Uani 1 1 d . U . . .
H75_1 H 0.6818 0.4724 0.0782 0.099 Uiso 1 1 calc R U . . .
C76_1 C 0.7055(4) 0.4874(3) 0.1482(3) 0.0534(19) Uani 1 1 d . U . . .
C81_1 C 0.2581(4) 0.4587(3) 0.1073(3) 0.053(2) Uani 1 1 d . U . . .
H81_1 H 0.2712 0.4428 0.1391 0.064 Uiso 1 1 calc R U . . .
C82_1 C 0.2271(5) 0.4124(3) 0.0747(3) 0.084(3) Uani 1 1 d . U . . .
H82A_1 H 0.1794 0.3998 0.0821 0.125 Uiso 1 1 calc R U . . .
H82B_1 H 0.2182 0.4248 0.0425 0.125 Uiso 1 1 calc R U . . .
H82C_1 H 0.2637 0.3830 0.0789 0.125 Uiso 1 1 calc R U . . .
C83_1 C 0.3315(5) 0.4789(4) 0.0968(4) 0.092(3) Uani 1 1 d . U . . .
H83A_1 H 0.3504 0.5084 0.1180 0.138 Uiso 1 1 calc R U . . .
H83B_1 H 0.3686 0.4498 0.1011 0.138 Uiso 1 1 calc R U . . .
H83C_1 H 0.3232 0.4917 0.0647 0.138 Uiso 1 1 calc R U . . .
C84_1 C 0.1521(4) 0.5503(3) 0.0564(3) 0.062(2) Uani 1 1 d . U . . .
H84_1 H 0.1180 0.5785 0.0649 0.074 Uiso 1 1 calc R U . . .
C85_1 C 0.1034(6) 0.5181(4) 0.0178(3) 0.101(3) Uani 1 1 d . U . . .
H85A_1 H 0.0644 0.4989 0.0302 0.152 Uiso 1 1 calc R U . . .
H85B_1 H 0.0793 0.5423 -0.0070 0.152 Uiso 1 1 calc R U . . .
H85C_1 H 0.1350 0.4922 0.0053 0.152 Uiso 1 1 calc R U . . .
C86_1 C 0.2141(6) 0.5810(4) 0.0379(3) 0.103(3) Uani 1 1 d . U . . .
H86A_1 H 0.2448 0.6014 0.0632 0.155 Uiso 1 1 calc R U . . .
H86B_1 H 0.2462 0.5554 0.0255 0.155 Uiso 1 1 calc R U . . .
H86C_1 H 0.1905 0.6055 0.0132 0.155 Uiso 1 1 calc R U . . .
C87_1 C 0.1049(4) 0.4840(3) 0.1330(3) 0.0532(19) Uani 1 1 d . U . . .
H87_1 H 0.0794 0.4576 0.1094 0.064 Uiso 1 1 calc R U . . .
C88_1 C 0.1300(5) 0.4534(3) 0.1788(3) 0.078(3) Uani 1 1 d . U . . .
H88A_1 H 0.1675 0.4263 0.1749 0.116 Uiso 1 1 calc R U . . .
H88B_1 H 0.1524 0.4785 0.2033 0.116 Uiso 1 1 calc R U . . .
H88C_1 H 0.0862 0.4359 0.1873 0.116 Uiso 1 1 calc R U . . .
C89_1 C 0.0462(5) 0.5267(4) 0.1381(3) 0.084(3) Uani 1 1 d . U . . .
H89A_1 H 0.0308 0.5459 0.1086 0.126 Uiso 1 1 calc R U . . .
H89B_1 H 0.0021 0.5095 0.1464 0.126 Uiso 1 1 calc R U . . .
H89C_1 H 0.0683 0.5521 0.1625 0.126 Uiso 1 1 calc R U . . .
C91_1 C 0.6741(5) 0.7651(4) 0.3983(3) 0.081(3) Uani 1 1 d . U . . .
H91_1 H 0.6650 0.7301 0.4127 0.098 Uiso 1 1 calc R U . . .
C92_1 C 0.7189(5) 0.7510(4) 0.3595(3) 0.102(3) Uani 1 1 d . U . . .
H92A_1 H 0.6868 0.7297 0.3353 0.154 Uiso 1 1 calc R U . . .
H92B_1 H 0.7340 0.7840 0.3458 0.154 Uiso 1 1 calc R U . . .
H92C_1 H 0.7641 0.7303 0.3730 0.154 Uiso 1 1 calc R U . . .
C93_1 C 0.7210(6) 0.7988(6) 0.4380(5) 0.182(7) Uani 1 1 d . U . . .
H93A_1 H 0.6905 0.8066 0.4613 0.272 Uiso 1 1 calc R U . . .
H93B_1 H 0.7662 0.7788 0.4525 0.272 Uiso 1 1 calc R U . . .
H93C_1 H 0.7361 0.8325 0.4254 0.272 Uiso 1 1 calc R U . . .
C94_1 C 0.5784(5) 0.8622(3) 0.3492(3) 0.077(2) Uani 1 1 d . U . . .
H94_1 H 0.5255 0.8682 0.3321 0.092 Uiso 1 1 calc R U . . .
C95_1 C 0.6280(5) 0.8655(4) 0.3125(3) 0.090(3) Uani 1 1 d . U . . .
H95A_1 H 0.6145 0.8364 0.2900 0.135 Uiso 1 1 calc R U . . .
H95B_1 H 0.6200 0.9000 0.2965 0.135 Uiso 1 1 calc R U . . .
H95C_1 H 0.6813 0.8620 0.3277 0.135 Uiso 1 1 calc R U . . .
C96_1 C 0.5935(6) 0.9058(4) 0.3875(4) 0.121(4) Uani 1 1 d . U . . .
H96A_1 H 0.5594 0.9005 0.4092 0.181 Uiso 1 1 calc R U . . .
H96B_1 H 0.6460 0.9033 0.4043 0.181 Uiso 1 1 calc R U . . .
H96C_1 H 0.5847 0.9412 0.3731 0.181 Uiso 1 1 calc R U . . .
C97_1 C 0.5187(5) 0.7917(4) 0.4194(3) 0.073(2) Uani 1 1 d . U . . .
H97_1 H 0.5439 0.8137 0.4465 0.088 Uiso 1 1 calc R U . . .
C98_1 C 0.5129(7) 0.7323(4) 0.4367(4) 0.119(4) Uani 1 1 d . U . . .
H98A_1 H 0.5638 0.7182 0.4485 0.179 Uiso 1 1 calc R U . . .
H98B_1 H 0.4840 0.7317 0.4616 0.179 Uiso 1 1 calc R U . . .
H98C_1 H 0.4874 0.7101 0.4108 0.179 Uiso 1 1 calc R U . . .
C99_1 C 0.4391(4) 0.8169(3) 0.4001(3) 0.073(3) Uani 1 1 d . U . . .
H99A_1 H 0.4454 0.8536 0.3898 0.110 Uiso 1 1 calc R U . . .
H99B_1 H 0.4128 0.7955 0.3738 0.110 Uiso 1 1 calc R U . . .
H99C_1 H 0.4094 0.8172 0.4246 0.110 Uiso 1 1 calc R U . . .
Si1_2 Si 0.96768(13) 0.73499(8) 0.08319(7) 0.0539(6) Uani 1 1 d D U . . .
C1_2 C 0.9337(4) 0.6845(3) 0.1703(2) 0.0349(17) Uani 1 1 d D U . . .
C2_2 C 0.9529(4) 0.7032(3) 0.1369(2) 0.0404(18) Uani 1 1 d D U . . .
C3_2 C 0.8198(3) 0.6192(3) 0.3294(2) 0.0337(16) Uani 1 1 d D U . . .
C4_2 C 0.8016(4) 0.6020(3) 0.3639(2) 0.0417(18) Uani 1 1 d D U . . .
C5_2 C 0.5487(4) 0.8017(3) 0.1164(2) 0.0480(18) Uani 1 1 d D U . . .
H5_2 H 0.5672 0.8095 0.0872 0.058 Uiso 1 1 calc R U . . .
C6_2 C 0.4992(4) 0.7818(3) 0.1914(2) 0.0466(17) Uani 1 1 d D U . . .
H6_2 H 0.4796 0.7742 0.2202 0.056 Uiso 1 1 calc R U . . .
C7_2 C 1.2098(4) 0.5078(3) 0.3835(2) 0.0434(17) Uani 1 1 d D U . . .
H7_2 H 1.1942 0.5034 0.4141 0.052 Uiso 1 1 calc R U . . .
C8_2 C 1.2524(3) 0.5186(2) 0.3045(2) 0.0388(16) Uani 1 1 d D U . . .
H8_2 H 1.2697 0.5223 0.2743 0.047 Uiso 1 1 calc R U . . .
C11_2 C 0.9056(3) 0.6668(2) 0.2095(2) 0.0293(15) Uani 1 1 d D U . . .
C12_2 C 0.8318(3) 0.6814(2) 0.2139(2) 0.0291(15) Uani 1 1 d D U . . .
N13_2 N 0.7894(3) 0.7095(2) 0.17835(17) 0.0344(13) Uani 1 1 d D U . . .
C14_2 C 0.7202(4) 0.7238(2) 0.1827(2) 0.0320(15) Uani 1 1 d D U . . .
C15_2 C 0.6742(4) 0.7531(2) 0.1462(2) 0.0385(17) Uani 1 1 d D U . . .
H15_2 H 0.6920 0.7610 0.1186 0.046 Uiso 1 1 calc R U . . .
C16_2 C 0.6046(4) 0.7698(2) 0.1510(2) 0.0385(16) Uani 1 1 d D U . . .
C17_2 C 0.5776(4) 0.7580(3) 0.1925(2) 0.0403(17) Uani 1 1 d D U . . .
C18_2 C 0.6186(3) 0.7294(2) 0.2278(2) 0.0341(16) Uani 1 1 d D U . . .
H18_2 H 0.5991 0.7220 0.2548 0.041 Uiso 1 1 calc R U . . .
C19_2 C 0.6918(3) 0.7105(2) 0.2239(2) 0.0330(15) Uani 1 1 d D U . . .
N20_2 N 0.7329(3) 0.68237(19) 0.25835(17) 0.0326(13) Uani 1 1 d D U . . .
C21_2 C 0.8030(3) 0.6664(2) 0.2536(2) 0.0285(15) Uani 1 1 d D U . . .
C22_2 C 0.8469(3) 0.6357(2) 0.2891(2) 0.0297(15) Uani 1 1 d D U . . .
C23_2 C 0.9221(3) 0.6223(2) 0.2856(2) 0.0278(15) Uani 1 1 d D U . . .
N24_2 N 0.9656(3) 0.5957(2) 0.32178(17) 0.0322(13) Uani 1 1 d D U . . .
C25_2 C 1.0346(3) 0.5820(2) 0.3166(2) 0.0300(15) Uani 1 1 d D U . . .
C26_2 C 1.0837(3) 0.5554(2) 0.3537(2) 0.0345(16) Uani 1 1 d D U . . .
H26_2 H 1.0684 0.5502 0.3825 0.041 Uiso 1 1 calc R U . . .
C27_2 C 1.1513(3) 0.5376(2) 0.3481(2) 0.0339(16) Uani 1 1 d D U . . .
C28_2 C 1.1751(3) 0.5443(3) 0.3041(2) 0.0352(16) Uani 1 1 d D U . . .
C29_2 C 1.1325(3) 0.5717(2) 0.2692(2) 0.0337(16) Uani 1 1 d D U . . .
H29_2 H 1.1500 0.5772 0.2412 0.040 Uiso 1 1 calc R U . . .
C30_2 C 1.0612(3) 0.5924(2) 0.2742(2) 0.0308(15) Uani 1 1 d D U . . .
N31_2 N 1.0195(3) 0.6198(2) 0.23949(17) 0.0328(13) Uani 1 1 d D U . . .
C32_2 C 0.9499(3) 0.6361(2) 0.2451(2) 0.0302(15) Uani 1 1 d D U . . .
C41_2 C 0.4765(4) 0.7687(3) 0.1080(3) 0.0504(18) Uani 1 1 d D U . . .
C42_2 C 0.4368(5) 0.7515(3) 0.0650(3) 0.071(2) Uani 1 1 d D U . . .
H42_2 H 0.4531 0.7602 0.0371 0.085 Uiso 1 1 calc R U . . .
C43_2 C 0.3719(5) 0.7208(4) 0.0646(3) 0.087(3) Uani 1 1 d D U . . .
H43_2 H 0.3455 0.7065 0.0360 0.104 Uiso 1 1 calc R U . . .
C44_2 C 0.3454(5) 0.7109(4) 0.1038(3) 0.086(3) Uani 1 1 d D U . . .
H44_2 H 0.2993 0.6920 0.1021 0.103 Uiso 1 1 calc R U . . .
C45_2 C 0.3852(4) 0.7280(3) 0.1457(3) 0.067(2) Uani 1 1 d D U . . .
H45_2 H 0.3683 0.7191 0.1733 0.080 Uiso 1 1 calc R U . . .
C46_2 C 0.4501(4) 0.7584(3) 0.1481(2) 0.0494(18) Uani 1 1 d D U . . .
C51_2 C 0.5333(4) 0.8519(3) 0.1419(3) 0.0506(19) Uani 1 1 d D U . . .
C52_2 C 0.5453(4) 0.9039(3) 0.1295(3) 0.065(2) Uani 1 1 d D U . . .
H52_2 H 0.5644 0.9111 0.1023 0.078 Uiso 1 1 calc R U . . .
C53_2 C 0.5292(5) 0.9454(3) 0.1570(3) 0.084(3) Uani 1 1 d D U . . .
H53_2 H 0.5368 0.9814 0.1486 0.101 Uiso 1 1 calc R U . . .
C54_2 C 0.5030(5) 0.9348(3) 0.1956(3) 0.082(3) Uani 1 1 d D U . . .
H54_2 H 0.4932 0.9639 0.2144 0.098 Uiso 1 1 calc R U . . .
C55_2 C 0.4893(4) 0.8827(3) 0.2094(3) 0.063(2) Uani 1 1 d D U . . .
H55_2 H 0.4686 0.8762 0.2362 0.075 Uiso 1 1 calc R U . . .
C56_2 C 0.5071(4) 0.8412(3) 0.1827(3) 0.0483(18) Uani 1 1 d D U . . .
C61_2 C 1.2208(4) 0.4548(3) 0.3607(2) 0.0457(18) Uani 1 1 d D U . . .
C62_2 C 1.2060(4) 0.4049(3) 0.3769(3) 0.063(2) Uani 1 1 d D U . . .
H62_2 H 1.1878 0.4013 0.4049 0.075 Uiso 1 1 calc R U . . .
C63_2 C 1.2181(5) 0.3605(3) 0.3518(3) 0.076(3) Uani 1 1 d D U . . .
H63_2 H 1.2098 0.3259 0.3632 0.091 Uiso 1 1 calc R U . . .
C64_2 C 1.2421(5) 0.3655(3) 0.3104(3) 0.077(3) Uani 1 1 d D U . . .
H64_2 H 1.2500 0.3344 0.2935 0.092 Uiso 1 1 calc R U . . .
C65_2 C 1.2550(4) 0.4159(3) 0.2932(3) 0.059(2) Uani 1 1 d D U . . .
H65_2 H 1.2716 0.4194 0.2647 0.071 Uiso 1 1 calc R U . . .
C66_2 C 1.2431(4) 0.4605(3) 0.3184(2) 0.0420(17) Uani 1 1 d D U . . .
C71_2 C 1.2834(4) 0.5393(3) 0.3873(2) 0.0431(17) Uani 1 1 d D U . . .
C72_2 C 1.3257(4) 0.5621(3) 0.4272(3) 0.064(2) Uani 1 1 d D U . . .
H72_2 H 1.3108 0.5587 0.4563 0.077 Uiso 1 1 calc R U . . .
C73_2 C 1.3911(4) 0.5902(3) 0.4230(3) 0.073(2) Uani 1 1 d D U . . .
H73_2 H 1.4213 0.6060 0.4498 0.087 Uiso 1 1 calc R U . . .
C74_2 C 1.4122(4) 0.5954(3) 0.3811(3) 0.070(2) Uani 1 1 d D U . . .
H74_2 H 1.4566 0.6149 0.3792 0.084 Uiso 1 1 calc R U . . .
C75_2 C 1.3701(4) 0.5729(3) 0.3416(3) 0.052(2) Uani 1 1 d D U . . .
H75_2 H 1.3851 0.5766 0.3126 0.063 Uiso 1 1 calc R U . . .
C76_2 C 1.3050(4) 0.5445(3) 0.3449(2) 0.0414(17) Uani 1 1 d D U . . .
C81_2 C 1.0699(6) 0.7374(7) 0.0818(7) 0.093(6) Uani 0.624(14) 1 d D U P A 1
H81_2 H 1.0739 0.7353 0.0484 0.112 Uiso 0.624(14) 1 calc R U P A 1
C82_2 C 1.1159(8) 0.6921(6) 0.1060(6) 0.097(6) Uani 0.624(14) 1 d D U P A 1
H82A_2 H 1.0932 0.6580 0.0941 0.146 Uiso 0.624(14) 1 calc R U P A 1
H82B_2 H 1.1675 0.6944 0.1003 0.146 Uiso 0.624(14) 1 calc R U P A 1
H82C_2 H 1.1172 0.6944 0.1394 0.146 Uiso 0.624(14) 1 calc R U P A 1
C83_2 C 1.1037(11) 0.7897(7) 0.0996(12) 0.193(14) Uani 0.624(14) 1 d D U P A 1
H83A_2 H 1.0732 0.8190 0.0835 0.290 Uiso 0.624(14) 1 calc R U P A 1
H83B_2 H 1.1050 0.7922 0.1330 0.290 Uiso 0.624(14) 1 calc R U P A 1
H83C_2 H 1.1553 0.7922 0.0939 0.290 Uiso 0.624(14) 1 calc R U P A 1
C84_2 C 0.9174(5) 0.6913(3) 0.0351(3) 0.069(2) Uani 1 1 d D U . . .
H84_2 H 0.9191 0.7106 0.0055 0.083 Uiso 1 1 calc R U . . .
C85_2 C 0.9560(6) 0.6378(3) 0.0324(3) 0.102(3) Uani 1 1 d D U . . .
H85A_2 H 1.0094 0.6436 0.0316 0.154 Uiso 1 1 calc R U . . .
H85B_2 H 0.9521 0.6162 0.0596 0.154 Uiso 1 1 calc R U . . .
H85C_2 H 0.9315 0.6189 0.0041 0.154 Uiso 1 1 calc R U . . .
C86_2 C 0.8349(5) 0.6839(4) 0.0364(4) 0.106(3) Uani 1 1 d D U . . .
H86A_2 H 0.8113 0.7189 0.0382 0.158 Uiso 1 1 calc R U . . .
H86B_2 H 0.8096 0.6653 0.0082 0.158 Uiso 1 1 calc R U . . .
H86C_2 H 0.8303 0.6626 0.0637 0.158 Uiso 1 1 calc R U . . .
C87_2 C 0.9240(5) 0.8043(3) 0.0815(3) 0.070(2) Uani 1 1 d D U . . .
H87_2 H 0.9598 0.8265 0.1042 0.084 Uiso 1 1 calc R U . . .
C88_2 C 0.9173(6) 0.8316(4) 0.0348(3) 0.099(3) Uani 1 1 d D U . . .
H88A_2 H 0.9659 0.8299 0.0250 0.149 Uiso 1 1 calc R U . . .
H88B_2 H 0.8787 0.8134 0.0118 0.149 Uiso 1 1 calc R U . . .
H88C_2 H 0.9028 0.8691 0.0374 0.149 Uiso 1 1 calc R U . . .
C89_2 C 0.8486(5) 0.8067(3) 0.0971(3) 0.090(3) Uani 1 1 d D U . . .
H89A_2 H 0.8533 0.7890 0.1273 0.136 Uiso 1 1 calc R U . . .
H89B_2 H 0.8341 0.8442 0.0998 0.136 Uiso 1 1 calc R U . . .
H89C_2 H 0.8100 0.7885 0.0742 0.136 Uiso 1 1 calc R U . . .
Si2_2 Si 0.78186(13) 0.57605(9) 0.41834(8) 0.0569(6) Uani 1 1 d D U . . .
C91_2 C 0.8707(7) 0.5837(6) 0.4638(5) 0.080(4) Uani 0.549(7) 1 d D U P B 1
H91_2 H 0.8601 0.5673 0.4929 0.096 Uiso 0.549(7) 1 calc R U P B 1
C92_2 C 0.9382(10) 0.5555(11) 0.4534(12) 0.112(10) Uani 0.549(7) 1 d D U P B 1
H92A_2 H 0.9258 0.5177 0.4468 0.168 Uiso 0.549(7) 1 calc R U P B 1
H92B_2 H 0.9529 0.5720 0.4262 0.168 Uiso 0.549(7) 1 calc R U P B 1
H92C_2 H 0.9800 0.5582 0.4801 0.168 Uiso 0.549(7) 1 calc R U P B 1
C93_2 C 0.8864(12) 0.6422(6) 0.4742(9) 0.146(10) Uani 0.549(7) 1 d D U P B 1
H93A_2 H 0.8410 0.6594 0.4809 0.219 Uiso 0.549(7) 1 calc R U P B 1
H93B_2 H 0.9278 0.6457 0.5012 0.219 Uiso 0.549(7) 1 calc R U P B 1
H93C_2 H 0.9006 0.6595 0.4473 0.219 Uiso 0.549(7) 1 calc R U P B 1
C94_2 C 0.7000(7) 0.6122(7) 0.4328(5) 0.095(5) Uani 0.549(7) 1 d D U P B 1
H94_2 H 0.7167 0.6504 0.4361 0.114 Uiso 0.549(7) 1 calc R U P B 1
C95_2 C 0.6310(10) 0.6130(8) 0.3940(8) 0.094(6) Uani 0.549(7) 1 d D U P B 1
H95A_2 H 0.6462 0.6220 0.3647 0.141 Uiso 0.549(7) 1 calc R U P B 1
H95B_2 H 0.6071 0.5776 0.3913 0.141 Uiso 0.549(7) 1 calc R U P B 1
H95C_2 H 0.5952 0.6398 0.4008 0.141 Uiso 0.549(7) 1 calc R U P B 1
C96_2 C 0.6804(13) 0.5985(12) 0.4786(6) 0.174(12) Uani 0.549(7) 1 d D U P B 1
H96A_2 H 0.7264 0.5984 0.5028 0.260 Uiso 0.549(7) 1 calc R U P B 1
H96B_2 H 0.6450 0.6252 0.4863 0.260 Uiso 0.549(7) 1 calc R U P B 1
H96C_2 H 0.6569 0.5630 0.4768 0.260 Uiso 0.549(7) 1 calc R U P B 1
C97_2 C 0.7661(9) 0.5007(4) 0.4095(5) 0.084(5) Uani 0.549(7) 1 d D U P B 1
H97_2 H 0.8131 0.4871 0.4004 0.100 Uiso 0.549(7) 1 calc R U P B 1
C98_2 C 0.7035(13) 0.4850(8) 0.3706(7) 0.101(7) Uani 0.549(7) 1 d D U P B 1
H98A_2 H 0.7079 0.5050 0.3426 0.151 Uiso 0.549(7) 1 calc R U P B 1
H98B_2 H 0.7066 0.4465 0.3646 0.151 Uiso 0.549(7) 1 calc R U P B 1
H98C_2 H 0.6549 0.4931 0.3790 0.151 Uiso 0.549(7) 1 calc R U P B 1
C99_2 C 0.7604(16) 0.4700(8) 0.4533(6) 0.166(11) Uani 0.549(7) 1 d D U P B 1
H99A_2 H 0.8018 0.4807 0.4785 0.249 Uiso 0.549(7) 1 calc R U P B 1
H99B_2 H 0.7120 0.4781 0.4620 0.249 Uiso 0.549(7) 1 calc R U P B 1
H99C_2 H 0.7637 0.4315 0.4476 0.249 Uiso 0.549(7) 1 calc R U P B 1
C91B_2 C 0.6861(7) 0.5470(7) 0.4054(7) 0.099(6) Uani 0.451(7) 1 d D U P B 2
H91B_2 H 0.6743 0.5368 0.4361 0.119 Uiso 0.451(7) 1 calc R U P B 2
C92B_2 C 0.6817(16) 0.4963(11) 0.3778(14) 0.148(15) Uani 0.451(7) 1 d D U P B 2
H92D_2 H 0.7219 0.4719 0.3924 0.222 Uiso 0.451(7) 1 calc R U P B 2
H92E_2 H 0.6325 0.4793 0.3767 0.222 Uiso 0.451(7) 1 calc R U P B 2
H92F_2 H 0.6878 0.5045 0.3461 0.222 Uiso 0.451(7) 1 calc R U P B 2
C93B_2 C 0.6250(12) 0.5855(10) 0.3838(12) 0.129(11) Uani 0.451(7) 1 d D U P B 2
H93D_2 H 0.6289 0.6183 0.4024 0.193 Uiso 0.451(7) 1 calc R U P B 2
H93E_2 H 0.6308 0.5942 0.3522 0.193 Uiso 0.451(7) 1 calc R U P B 2
H93F_2 H 0.5755 0.5690 0.3828 0.193 Uiso 0.451(7) 1 calc R U P B 2
C94B_2 C 0.7836(12) 0.6396(6) 0.4540(6) 0.099(6) Uani 0.451(7) 1 d D U P B 2
H94B_2 H 0.7429 0.6622 0.4353 0.119 Uiso 0.451(7) 1 calc R U P B 2
C95B_2 C 0.8532(15) 0.6739(10) 0.4587(9) 0.151(11) Uani 0.451(7) 1 d D U P B 2
H95D_2 H 0.8674 0.6774 0.4283 0.226 Uiso 0.451(7) 1 calc R U P B 2
H95E_2 H 0.8429 0.7094 0.4701 0.226 Uiso 0.451(7) 1 calc R U P B 2
H95F_2 H 0.8947 0.6572 0.4806 0.226 Uiso 0.451(7) 1 calc R U P B 2
C96B_2 C 0.760(2) 0.6333(11) 0.4995(8) 0.174(13) Uani 0.451(7) 1 d D U P B 2
H96D_2 H 0.7146 0.6109 0.4954 0.261 Uiso 0.451(7) 1 calc R U P B 2
H96E_2 H 0.8007 0.6163 0.5217 0.261 Uiso 0.451(7) 1 calc R U P B 2
H96F_2 H 0.7489 0.6685 0.5111 0.261 Uiso 0.451(7) 1 calc R U P B 2
C97B_2 C 0.8580(8) 0.5279(7) 0.4420(6) 0.085(6) Uani 0.451(7) 1 d D U P B 2
H97B_2 H 0.8481 0.4962 0.4210 0.102 Uiso 0.451(7) 1 calc R U P B 2
C98B_2 C 0.9368(10) 0.5447(13) 0.4401(13) 0.094(9) Uani 0.451(7) 1 d D U P B 2
H98D_2 H 0.9383 0.5581 0.4089 0.140 Uiso 0.451(7) 1 calc R U P B 2
H98E_2 H 0.9530 0.5731 0.4629 0.140 Uiso 0.451(7) 1 calc R U P B 2
H98F_2 H 0.9708 0.5140 0.4471 0.140 Uiso 0.451(7) 1 calc R U P B 2
C99B_2 C 0.8516(14) 0.5068(12) 0.4893(8) 0.161(13) Uani 0.451(7) 1 d D U P B 2
H99D_2 H 0.7993 0.4963 0.4889 0.242 Uiso 0.451(7) 1 calc R U P B 2
H99E_2 H 0.8847 0.4756 0.4969 0.242 Uiso 0.451(7) 1 calc R U P B 2
H99F_2 H 0.8668 0.5347 0.5127 0.242 Uiso 0.451(7) 1 calc R U P B 2
C81B_2 C 1.0714(8) 0.7410(14) 0.0883(8) 0.084(8) Uani 0.376(14) 1 d D U P A 2
H81B_2 H 1.0872 0.7033 0.0965 0.101 Uiso 0.376(14) 1 calc R U P A 2
C82B_2 C 1.1120(16) 0.7697(17) 0.1309(8) 0.148(17) Uani 0.376(14) 1 d D U P A 2
H82D_2 H 1.0859 0.7632 0.1566 0.223 Uiso 0.376(14) 1 calc R U P A 2
H82E_2 H 1.1639 0.7564 0.1393 0.223 Uiso 0.376(14) 1 calc R U P A 2
H82F_2 H 1.1126 0.8082 0.1246 0.223 Uiso 0.376(14) 1 calc R U P A 2
C83B_2 C 1.1105(12) 0.7505(16) 0.0490(7) 0.132(14) Uani 0.376(14) 1 d D U P A 2
H83D_2 H 1.0836 0.7317 0.0214 0.197 Uiso 0.376(14) 1 calc R U P A 2
H83E_2 H 1.1111 0.7890 0.0425 0.197 Uiso 0.376(14) 1 calc R U P A 2
H83F_2 H 1.1624 0.7372 0.0572 0.197 Uiso 0.376(14) 1 calc R U P A 2


_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_1 C2_1 1.840(7) . ?
Si1_1 C84_1 1.854(8) . ?
Si1_1 C87_1 1.866(8) . ?
Si1_1 C81_1 1.877(7) . ?
Si2_1 C4_1 1.833(7) . ?
Si2_1 C91_1 1.847(8) . ?
Si2_1 C97_1 1.855(8) . ?
Si2_1 C94_1 1.891(8) . ?
C1_1 C2_1 1.208(8) . ?
C1_1 C11_1 1.421(9) . ?
C3_1 C4_1 1.210(8) . ?
C3_1 C22_1 1.428(9) . ?
C5_1 C51_1 1.511(10) . ?
C5_1 C16_1 1.514(9) . ?
C5_1 C41_1 1.520(10) . ?
C5_1 H5_1 1.0000 . ?
C6_1 C56_1 1.510(10) . ?
C6_1 C46_1 1.522(10) . ?
C6_1 C17_1 1.539(9) . ?
C6_1 H6_1 1.0000 . ?
C7_1 C71_1 1.485(10) . ?
C7_1 C27_1 1.514(9) . ?
C7_1 C61_1 1.535(10) . ?
C7_1 H7_1 1.0000 . ?
C8_1 C66_1 1.508(10) . ?
C8_1 C28_1 1.526(9) . ?
C8_1 C76_1 1.535(10) . ?
C8_1 H8_1 1.0000 . ?
C11_1 C12_1 1.393(8) . ?
C11_1 C32_1 1.409(8) . ?
C12_1 N13_1 1.363(7) . ?
C12_1 C21_1 1.448(8) . ?
N13_1 C14_1 1.323(7) . ?
C14_1 C15_1 1.433(8) . ?
C14_1 C19_1 1.440(8) . ?
C15_1 C16_1 1.350(8) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.443(9) . ?
C17_1 C18_1 1.350(8) . ?
C18_1 C19_1 1.432(8) . ?
C18_1 H18_1 0.9500 . ?
C19_1 N20_1 1.335(7) . ?
N20_1 C21_1 1.362(7) . ?
C21_1 C22_1 1.411(8) . ?
C22_1 C23_1 1.417(8) . ?
C23_1 N24_1 1.349(7) . ?
C23_1 C32_1 1.447(8) . ?
N24_1 C25_1 1.345(7) . ?
C25_1 C26_1 1.429(8) . ?
C25_1 C30_1 1.435(8) . ?
C26_1 C27_1 1.329(8) . ?
C26_1 H26_1 0.9500 . ?
C27_1 C28_1 1.450(9) . ?
C28_1 C29_1 1.346(8) . ?
C29_1 C30_1 1.422(9) . ?
C29_1 H29_1 0.9500 . ?
C30_1 N31_1 1.334(7) . ?
N31_1 C32_1 1.347(7) . ?
C41_1 C42_1 1.385(10) . ?
C41_1 C46_1 1.390(10) . ?
C42_1 C43_1 1.382(11) . ?
C42_1 H42_1 0.9500 . ?
C43_1 C44_1 1.370(12) . ?
C43_1 H43_1 0.9500 . ?
C44_1 C45_1 1.380(11) . ?
C44_1 H44_1 0.9500 . ?
C45_1 C46_1 1.386(10) . ?
C45_1 H45_1 0.9500 . ?
C51_1 C52_1 1.355(11) . ?
C51_1 C56_1 1.397(10) . ?
C52_1 C53_1 1.386(12) . ?
C52_1 H52_1 0.9500 . ?
C53_1 C54_1 1.372(12) . ?
C53_1 H53_1 0.9500 . ?
C54_1 C55_1 1.398(11) . ?
C54_1 H54_1 0.9500 . ?
C55_1 C56_1 1.377(10) . ?
C55_1 H55_1 0.9500 . ?
C61_1 C66_1 1.369(10) . ?
C61_1 C62_1 1.369(11) . ?
C62_1 C63_1 1.404(13) . ?
C62_1 H62_1 0.9500 . ?
C63_1 C64_1 1.391(15) . ?
C63_1 H63_1 0.9500 . ?
C64_1 C65_1 1.366(13) . ?
C64_1 H64_1 0.9500 . ?
C65_1 C66_1 1.398(10) . ?
C65_1 H65_1 0.9500 . ?
C71_1 C72_1 1.378(10) . ?
C71_1 C76_1 1.406(10) . ?
C72_1 C73_1 1.380(12) . ?
C72_1 H72_1 0.9500 . ?
C73_1 C74_1 1.343(13) . ?
C73_1 H73_1 0.9500 . ?
C74_1 C75_1 1.408(13) . ?
C74_1 H74_1 0.9500 . ?
C75_1 C76_1 1.395(11) . ?
C75_1 H75_1 0.9500 . ?
C81_1 C83_1 1.506(11) . ?
C81_1 C82_1 1.536(9) . ?
C81_1 H81_1 1.0000 . ?
C82_1 H82A_1 0.9800 . ?
C82_1 H82B_1 0.9800 . ?
C82_1 H82C_1 0.9800 . ?
C83_1 H83A_1 0.9800 . ?
C83_1 H83B_1 0.9800 . ?
C83_1 H83C_1 0.9800 . ?
C84_1 C85_1 1.522(10) . ?
C84_1 C86_1 1.542(11) . ?
C84_1 H84_1 1.0000 . ?
C85_1 H85A_1 0.9800 . ?
C85_1 H85B_1 0.9800 . ?
C85_1 H85C_1 0.9800 . ?
C86_1 H86A_1 0.9800 . ?
C86_1 H86B_1 0.9800 . ?
C86_1 H86C_1 0.9800 . ?
C87_1 C89_1 1.533(10) . ?
C87_1 C88_1 1.537(10) . ?
C87_1 H87_1 1.0000 . ?
C88_1 H88A_1 0.9800 . ?
C88_1 H88B_1 0.9800 . ?
C88_1 H88C_1 0.9800 . ?
C89_1 H89A_1 0.9800 . ?
C89_1 H89B_1 0.9800 . ?
C89_1 H89C_1 0.9800 . ?
C91_1 C93_1 1.549(12) . ?
C91_1 C92_1 1.565(12) . ?
C91_1 H91_1 1.0000 . ?
C92_1 H92A_1 0.9800 . ?
C92_1 H92B_1 0.9800 . ?
C92_1 H92C_1 0.9800 . ?
C93_1 H93A_1 0.9800 . ?
C93_1 H93B_1 0.9800 . ?
C93_1 H93C_1 0.9800 . ?
C94_1 C95_1 1.536(12) . ?
C94_1 C96_1 1.550(12) . ?
C94_1 H94_1 1.0000 . ?
C95_1 H95A_1 0.9800 . ?
C95_1 H95B_1 0.9800 . ?
C95_1 H95C_1 0.9800 . ?
C96_1 H96A_1 0.9800 . ?
C96_1 H96B_1 0.9800 . ?
C96_1 H96C_1 0.9800 . ?
C97_1 C99_1 1.568(11) . ?
C97_1 C98_1 1.579(12) . ?
C97_1 H97_1 1.0000 . ?
C98_1 H98A_1 0.9800 . ?
C98_1 H98B_1 0.9800 . ?
C98_1 H98C_1 0.9800 . ?
C99_1 H99A_1 0.9800 . ?
C99_1 H99B_1 0.9800 . ?
C99_1 H99C_1 0.9800 . ?
Si1_2 C2_2 1.834(7) . ?
Si1_2 C81B_2 1.856(13) . ?
Si1_2 C81_2 1.857(11) . ?
Si1_2 C84_2 1.871(7) . ?
Si1_2 C87_2 1.900(7) . ?
C1_2 C2_2 1.200(8) . ?
C1_2 C11_2 1.419(8) . ?
C3_2 C4_2 1.206(8) . ?
C3_2 C22_2 1.429(8) . ?
C4_2 Si2_2 1.827(7) . ?
C5_2 C16_2 1.510(8) . ?
C5_2 C51_2 1.517(9) . ?
C5_2 C41_2 1.522(9) . ?
C5_2 H5_2 1.0000 . ?
C6_2 C46_2 1.516(9) . ?
C6_2 C56_2 1.516(9) . ?
C6_2 C17_2 1.530(8) . ?
C6_2 H6_2 1.0000 . ?
C7_2 C61_2 1.516(9) . ?
C7_2 C27_2 1.522(8) . ?
C7_2 C71_2 1.531(9) . ?
C7_2 H7_2 1.0000 . ?
C8_2 C76_2 1.513(8) . ?
C8_2 C66_2 1.526(8) . ?
C8_2 C28_2 1.536(8) . ?
C8_2 H8_2 1.0000 . ?
C11_2 C32_2 1.411(8) . ?
C11_2 C12_2 1.413(8) . ?
C12_2 N13_2 1.362(7) . ?
C12_2 C21_2 1.419(8) . ?
N13_2 C14_2 1.330(7) . ?
C14_2 C15_2 1.423(8) . ?
C14_2 C19_2 1.446(9) . ?
C15_2 C16_2 1.359(8) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.432(9) . ?
C17_2 C18_2 1.352(8) . ?
C18_2 C19_2 1.430(8) . ?
C18_2 H18_2 0.9500 . ?
C19_2 N20_2 1.331(7) . ?
N20_2 C21_2 1.361(7) . ?
C21_2 C22_2 1.405(8) . ?
C22_2 C23_2 1.423(8) . ?
C23_2 N24_2 1.362(7) . ?
C23_2 C32_2 1.423(8) . ?
N24_2 C25_2 1.330(7) . ?
C25_2 C26_2 1.425(8) . ?
C25_2 C30_2 1.446(8) . ?
C26_2 C27_2 1.340(8) . ?
C26_2 H26_2 0.9500 . ?
C27_2 C28_2 1.452(9) . ?
C28_2 C29_2 1.341(8) . ?
C29_2 C30_2 1.424(8) . ?
C29_2 H29_2 0.9500 . ?
C30_2 N31_2 1.331(7) . ?
N31_2 C32_2 1.363(7) . ?
C41_2 C46_2 1.383(9) . ?
C41_2 C42_2 1.389(9) . ?
C42_2 C43_2 1.401(10) . ?
C42_2 H42_2 0.9500 . ?
C43_2 C44_2 1.353(11) . ?
C43_2 H43_2 0.9500 . ?
C44_2 C45_2 1.367(10) . ?
C44_2 H44_2 0.9500 . ?
C45_2 C46_2 1.385(9) . ?
C45_2 H45_2 0.9500 . ?
C51_2 C52_2 1.378(9) . ?
C51_2 C56_2 1.399(9) . ?
C52_2 C53_2 1.380(10) . ?
C52_2 H52_2 0.9500 . ?
C53_2 C54_2 1.340(10) . ?
C53_2 H53_2 0.9500 . ?
C54_2 C55_2 1.400(10) . ?
C54_2 H54_2 0.9500 . ?
C55_2 C56_2 1.377(9) . ?
C55_2 H55_2 0.9500 . ?
C61_2 C62_2 1.380(9) . ?
C61_2 C66_2 1.388(9) . ?
C62_2 C63_2 1.373(10) . ?
C62_2 H62_2 0.9500 . ?
C63_2 C64_2 1.377(10) . ?
C63_2 H63_2 0.9500 . ?
C64_2 C65_2 1.393(10) . ?
C64_2 H64_2 0.9500 . ?
C65_2 C66_2 1.379(9) . ?
C65_2 H65_2 0.9500 . ?
C71_2 C76_2 1.385(8) . ?
C71_2 C72_2 1.387(9) . ?
C72_2 C73_2 1.401(10) . ?
C72_2 H72_2 0.9500 . ?
C73_2 C74_2 1.367(10) . ?
C73_2 H73_2 0.9500 . ?
C74_2 C75_2 1.374(9) . ?
C74_2 H74_2 0.9500 . ?
C75_2 C76_2 1.393(9) . ?
C75_2 H75_2 0.9500 . ?
C81_2 C83_2 1.492(13) . ?
C81_2 C82_2 1.496(14) . ?
C81_2 H81_2 1.0000 . ?
C82_2 H82A_2 0.9800 . ?
C82_2 H82B_2 0.9800 . ?
C82_2 H82C_2 0.9800 . ?
C83_2 H83A_2 0.9800 . ?
C83_2 H83B_2 0.9800 . ?
C83_2 H83C_2 0.9800 . ?
C84_2 C86_2 1.511(9) . ?
C84_2 C85_2 1.519(9) . ?
C84_2 H84_2 1.0000 . ?
C85_2 H85A_2 0.9800 . ?
C85_2 H85B_2 0.9800 . ?
C85_2 H85C_2 0.9800 . ?
C86_2 H86A_2 0.9800 . ?
C86_2 H86B_2 0.9800 . ?
C86_2 H86C_2 0.9800 . ?
C87_2 C88_2 1.516(9) . ?
C87_2 C89_2 1.522(9) . ?
C87_2 H87_2 1.0000 . ?
C88_2 H88A_2 0.9800 . ?
C88_2 H88B_2 0.9800 . ?
C88_2 H88C_2 0.9800 . ?
C89_2 H89A_2 0.9800 . ?
C89_2 H89B_2 0.9800 . ?
C89_2 H89C_2 0.9800 . ?
Si2_2 C91B_2 1.845(12) . ?
Si2_2 C94_2 1.853(11) . ?
Si2_2 C97B_2 1.855(11) . ?
Si2_2 C91_2 1.884(10) . ?
Si2_2 C94B_2 1.900(12) . ?
Si2_2 C97_2 1.914(10) . ?
C91_2 C92_2 1.493(13) . ?
C91_2 C93_2 1.508(13) . ?
C91_2 H91_2 1.0000 . ?
C92_2 H92A_2 0.9800 . ?
C92_2 H92B_2 0.9800 . ?
C92_2 H92C_2 0.9800 . ?
C93_2 H93A_2 0.9800 . ?
C93_2 H93B_2 0.9800 . ?
C93_2 H93C_2 0.9800 . ?
C94_2 C96_2 1.500(13) . ?
C94_2 C95_2 1.512(13) . ?
C94_2 H94_2 1.0000 . ?
C95_2 H95A_2 0.9800 . ?
C95_2 H95B_2 0.9800 . ?
C95_2 H95C_2 0.9800 . ?
C96_2 H96A_2 0.9800 . ?
C96_2 H96B_2 0.9800 . ?
C96_2 H96C_2 0.9800 . ?
C97_2 C98_2 1.491(13) . ?
C97_2 C99_2 1.520(13) . ?
C97_2 H97_2 1.0000 . ?
C98_2 H98A_2 0.9800 . ?
C98_2 H98B_2 0.9800 . ?
C98_2 H98C_2 0.9800 . ?
C99_2 H99A_2 0.9800 . ?
C99_2 H99B_2 0.9800 . ?
C99_2 H99C_2 0.9800 . ?
C91B_2 C92B_2 1.500(14) . ?
C91B_2 C93B_2 1.505(14) . ?
C91B_2 H91B_2 1.0000 . ?
C92B_2 H92D_2 0.9800 . ?
C92B_2 H92E_2 0.9800 . ?
C92B_2 H92F_2 0.9800 . ?
C93B_2 H93D_2 0.9800 . ?
C93B_2 H93E_2 0.9800 . ?
C93B_2 H93F_2 0.9800 . ?
C94B_2 C96B_2 1.491(13) . ?
C94B_2 C95B_2 1.504(14) . ?
C94B_2 H94B_2 1.0000 . ?
C95B_2 H95D_2 0.9800 . ?
C95B_2 H95E_2 0.9800 . ?
C95B_2 H95F_2 0.9800 . ?
C96B_2 H96D_2 0.9800 . ?
C96B_2 H96E_2 0.9800 . ?
C96B_2 H96F_2 0.9800 . ?
C97B_2 C98B_2 1.496(14) . ?
C97B_2 C99B_2 1.514(13) . ?
C97B_2 H97B_2 1.0000 . ?
C98B_2 H98D_2 0.9800 . ?
C98B_2 H98E_2 0.9800 . ?
C98B_2 H98F_2 0.9800 . ?
C99B_2 H99D_2 0.9800 . ?
C99B_2 H99E_2 0.9800 . ?
C99B_2 H99F_2 0.9800 . ?
C81B_2 C83B_2 1.489(14) . ?
C81B_2 C82B_2 1.502(14) . ?
C81B_2 H81B_2 1.0000 . ?
C82B_2 H82D_2 0.9800 . ?
C82B_2 H82E_2 0.9800 . ?
C82B_2 H82F_2 0.9800 . ?
C83B_2 H83D_2 0.9800 . ?
C83B_2 H83E_2 0.9800 . ?
C83B_2 H83F_2 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
C2_1 Si1_1 C84_1 107.7(3) . . ?
C2_1 Si1_1 C87_1 107.8(3) . . ?
C84_1 Si1_1 C87_1 110.1(4) . . ?
C2_1 Si1_1 C81_1 104.2(3) . . ?
C84_1 Si1_1 C81_1 116.0(4) . . ?
C87_1 Si1_1 C81_1 110.6(4) . . ?
C4_1 Si2_1 C91_1 109.0(3) . . ?
C4_1 Si2_1 C97_1 102.0(4) . . ?
C91_1 Si2_1 C97_1 111.9(4) . . ?
C4_1 Si2_1 C94_1 107.9(4) . . ?
C91_1 Si2_1 C94_1 115.2(4) . . ?
C97_1 Si2_1 C94_1 109.9(4) . . ?
C2_1 C1_1 C11_1 176.8(7) . . ?
C1_1 C2_1 Si1_1 172.1(6) . . ?
C4_1 C3_1 C22_1 176.9(7) . . ?
C3_1 C4_1 Si2_1 169.0(6) . . ?
C51_1 C5_1 C16_1 107.0(6) . . ?
C51_1 C5_1 C41_1 106.8(6) . . ?
C16_1 C5_1 C41_1 103.6(6) . . ?
C51_1 C5_1 H5_1 112.9 . . ?
C16_1 C5_1 H5_1 112.9 . . ?
C41_1 C5_1 H5_1 112.9 . . ?
C56_1 C6_1 C46_1 106.5(6) . . ?
C56_1 C6_1 C17_1 105.6(6) . . ?
C46_1 C6_1 C17_1 104.4(5) . . ?
C56_1 C6_1 H6_1 113.2 . . ?
C46_1 C6_1 H6_1 113.2 . . ?
C17_1 C6_1 H6_1 113.2 . . ?
C71_1 C7_1 C27_1 106.4(6) . . ?
C71_1 C7_1 C61_1 106.9(6) . . ?
C27_1 C7_1 C61_1 105.2(5) . . ?
C71_1 C7_1 H7_1 112.6 . . ?
C27_1 C7_1 H7_1 112.6 . . ?
C61_1 C7_1 H7_1 112.6 . . ?
C66_1 C8_1 C28_1 104.3(6) . . ?
C66_1 C8_1 C76_1 106.8(6) . . ?
C28_1 C8_1 C76_1 104.8(6) . . ?
C66_1 C8_1 H8_1 113.4 . . ?
C28_1 C8_1 H8_1 113.4 . . ?
C76_1 C8_1 H8_1 113.4 . . ?
C12_1 C11_1 C32_1 120.0(6) . . ?
C12_1 C11_1 C1_1 121.1(6) . . ?
C32_1 C11_1 C1_1 118.8(5) . . ?
N13_1 C12_1 C11_1 119.5(5) . . ?
N13_1 C12_1 C21_1 120.2(5) . . ?
C11_1 C12_1 C21_1 120.2(6) . . ?
C14_1 N13_1 C12_1 118.0(5) . . ?
N13_1 C14_1 C15_1 118.2(6) . . ?
N13_1 C14_1 C19_1 121.8(6) . . ?
C15_1 C14_1 C19_1 120.0(6) . . ?
C16_1 C15_1 C14_1 118.9(6) . . ?
C16_1 C15_1 H15_1 120.5 . . ?
C14_1 C15_1 H15_1 120.5 . . ?
C15_1 C16_1 C17_1 120.9(6) . . ?
C15_1 C16_1 C5_1 126.5(6) . . ?
C17_1 C16_1 C5_1 112.6(6) . . ?
C18_1 C17_1 C16_1 122.1(6) . . ?
C18_1 C17_1 C6_1 125.9(6) . . ?
C16_1 C17_1 C6_1 111.9(6) . . ?
C17_1 C18_1 C19_1 118.8(6) . . ?
C17_1 C18_1 H18_1 120.6 . . ?
C19_1 C18_1 H18_1 120.6 . . ?
N20_1 C19_1 C18_1 119.1(6) . . ?
N20_1 C19_1 C14_1 121.8(6) . . ?
C18_1 C19_1 C14_1 119.2(6) . . ?
C19_1 N20_1 C21_1 117.1(5) . . ?
N20_1 C21_1 C22_1 118.2(5) . . ?
N20_1 C21_1 C12_1 121.2(5) . . ?
C22_1 C21_1 C12_1 120.6(6) . . ?
C21_1 C22_1 C23_1 118.7(5) . . ?
C21_1 C22_1 C3_1 120.0(5) . . ?
C23_1 C22_1 C3_1 121.3(5) . . ?
N24_1 C23_1 C22_1 118.5(5) . . ?
N24_1 C23_1 C32_1 121.1(5) . . ?
C22_1 C23_1 C32_1 120.4(6) . . ?
C25_1 N24_1 C23_1 117.3(5) . . ?
N24_1 C25_1 C26_1 119.6(6) . . ?
N24_1 C25_1 C30_1 120.9(6) . . ?
C26_1 C25_1 C30_1 119.5(6) . . ?
C27_1 C26_1 C25_1 120.1(6) . . ?
C27_1 C26_1 H26_1 119.9 . . ?
C25_1 C26_1 H26_1 119.9 . . ?
C26_1 C27_1 C28_1 120.4(6) . . ?
C26_1 C27_1 C7_1 127.9(6) . . ?
C28_1 C27_1 C7_1 111.7(6) . . ?
C29_1 C28_1 C27_1 121.5(6) . . ?
C29_1 C28_1 C8_1 126.0(6) . . ?
C27_1 C28_1 C8_1 112.5(6) . . ?
C28_1 C29_1 C30_1 119.5(6) . . ?
C28_1 C29_1 H29_1 120.3 . . ?
C30_1 C29_1 H29_1 120.3 . . ?
N31_1 C30_1 C29_1 118.7(6) . . ?
N31_1 C30_1 C25_1 122.3(6) . . ?
C29_1 C30_1 C25_1 118.9(6) . . ?
C30_1 N31_1 C32_1 117.0(5) . . ?
N31_1 C32_1 C11_1 119.0(6) . . ?
N31_1 C32_1 C23_1 121.1(6) . . ?
C11_1 C32_1 C23_1 119.8(6) . . ?
C42_1 C41_1 C46_1 119.8(8) . . ?
C42_1 C41_1 C5_1 126.3(7) . . ?
C46_1 C41_1 C5_1 113.8(7) . . ?
C43_1 C42_1 C41_1 119.4(8) . . ?
C43_1 C42_1 H42_1 120.3 . . ?
C41_1 C42_1 H42_1 120.3 . . ?
C44_1 C43_1 C42_1 121.2(9) . . ?
C44_1 C43_1 H43_1 119.4 . . ?
C42_1 C43_1 H43_1 119.4 . . ?
C43_1 C44_1 C45_1 119.4(9) . . ?
C43_1 C44_1 H44_1 120.3 . . ?
C45_1 C44_1 H44_1 120.3 . . ?
C44_1 C45_1 C46_1 120.4(8) . . ?
C44_1 C45_1 H45_1 119.8 . . ?
C46_1 C45_1 H45_1 119.8 . . ?
C45_1 C46_1 C41_1 119.6(7) . . ?
C45_1 C46_1 C6_1 127.4(7) . . ?
C41_1 C46_1 C6_1 113.0(7) . . ?
C52_1 C51_1 C56_1 121.0(8) . . ?
C52_1 C51_1 C5_1 126.1(8) . . ?
C56_1 C51_1 C5_1 112.8(7) . . ?
C51_1 C52_1 C53_1 120.0(9) . . ?
C51_1 C52_1 H52_1 120.0 . . ?
C53_1 C52_1 H52_1 120.0 . . ?
C54_1 C53_1 C52_1 118.7(10) . . ?
C54_1 C53_1 H53_1 120.6 . . ?
C52_1 C53_1 H53_1 120.6 . . ?
C53_1 C54_1 C55_1 122.6(9) . . ?
C53_1 C54_1 H54_1 118.7 . . ?
C55_1 C54_1 H54_1 118.7 . . ?
C56_1 C55_1 C54_1 117.3(8) . . ?
C56_1 C55_1 H55_1 121.4 . . ?
C54_1 C55_1 H55_1 121.4 . . ?
C55_1 C56_1 C51_1 120.3(8) . . ?
C55_1 C56_1 C6_1 125.7(7) . . ?
C51_1 C56_1 C6_1 114.0(6) . . ?
C66_1 C61_1 C62_1 120.8(8) . . ?
C66_1 C61_1 C7_1 112.1(7) . . ?
C62_1 C61_1 C7_1 127.1(8) . . ?
C61_1 C62_1 C63_1 117.7(10) . . ?
C61_1 C62_1 H62_1 121.1 . . ?
C63_1 C62_1 H62_1 121.1 . . ?
C64_1 C63_1 C62_1 120.4(11) . . ?
C64_1 C63_1 H63_1 119.8 . . ?
C62_1 C63_1 H63_1 119.8 . . ?
C65_1 C64_1 C63_1 121.9(11) . . ?
C65_1 C64_1 H64_1 119.1 . . ?
C63_1 C64_1 H64_1 119.1 . . ?
C64_1 C65_1 C66_1 116.5(10) . . ?
C64_1 C65_1 H65_1 121.8 . . ?
C66_1 C65_1 H65_1 121.8 . . ?
C61_1 C66_1 C65_1 122.6(8) . . ?
C61_1 C66_1 C8_1 115.4(7) . . ?
C65_1 C66_1 C8_1 122.0(8) . . ?
C72_1 C71_1 C76_1 118.8(8) . . ?
C72_1 C71_1 C7_1 126.7(8) . . ?
C76_1 C71_1 C7_1 114.4(7) . . ?
C71_1 C72_1 C73_1 120.4(9) . . ?
C71_1 C72_1 H72_1 119.8 . . ?
C73_1 C72_1 H72_1 119.8 . . ?
C74_1 C73_1 C72_1 121.2(11) . . ?
C74_1 C73_1 H73_1 119.4 . . ?
C72_1 C73_1 H73_1 119.4 . . ?
C73_1 C74_1 C75_1 120.9(11) . . ?
C73_1 C74_1 H74_1 119.5 . . ?
C75_1 C74_1 H74_1 119.5 . . ?
C76_1 C75_1 C74_1 118.0(9) . . ?
C76_1 C75_1 H75_1 121.0 . . ?
C74_1 C75_1 H75_1 121.0 . . ?
C75_1 C76_1 C71_1 120.6(8) . . ?
C75_1 C76_1 C8_1 127.5(8) . . ?
C71_1 C76_1 C8_1 111.9(7) . . ?
C83_1 C81_1 C82_1 110.7(7) . . ?
C83_1 C81_1 Si1_1 114.6(5) . . ?
C82_1 C81_1 Si1_1 113.5(5) . . ?
C83_1 C81_1 H81_1 105.8 . . ?
C82_1 C81_1 H81_1 105.8 . . ?
Si1_1 C81_1 H81_1 105.8 . . ?
C81_1 C82_1 H82A_1 109.5 . . ?
C81_1 C82_1 H82B_1 109.5 . . ?
H82A_1 C82_1 H82B_1 109.5 . . ?
C81_1 C82_1 H82C_1 109.5 . . ?
H82A_1 C82_1 H82C_1 109.5 . . ?
H82B_1 C82_1 H82C_1 109.5 . . ?
C81_1 C83_1 H83A_1 109.5 . . ?
C81_1 C83_1 H83B_1 109.5 . . ?
H83A_1 C83_1 H83B_1 109.5 . . ?
C81_1 C83_1 H83C_1 109.5 . . ?
H83A_1 C83_1 H83C_1 109.5 . . ?
H83B_1 C83_1 H83C_1 109.5 . . ?
C85_1 C84_1 C86_1 110.7(7) . . ?
C85_1 C84_1 Si1_1 114.5(6) . . ?
C86_1 C84_1 Si1_1 114.6(6) . . ?
C85_1 C84_1 H84_1 105.4 . . ?
C86_1 C84_1 H84_1 105.4 . . ?
Si1_1 C84_1 H84_1 105.4 . . ?
C84_1 C85_1 H85A_1 109.5 . . ?
C84_1 C85_1 H85B_1 109.5 . . ?
H85A_1 C85_1 H85B_1 109.5 . . ?
C84_1 C85_1 H85C_1 109.5 . . ?
H85A_1 C85_1 H85C_1 109.5 . . ?
H85B_1 C85_1 H85C_1 109.5 . . ?
C84_1 C86_1 H86A_1 109.5 . . ?
C84_1 C86_1 H86B_1 109.5 . . ?
H86A_1 C86_1 H86B_1 109.5 . . ?
C84_1 C86_1 H86C_1 109.5 . . ?
H86A_1 C86_1 H86C_1 109.5 . . ?
H86B_1 C86_1 H86C_1 109.5 . . ?
C89_1 C87_1 C88_1 110.5(7) . . ?
C89_1 C87_1 Si1_1 112.5(6) . . ?
C88_1 C87_1 Si1_1 112.4(5) . . ?
C89_1 C87_1 H87_1 107.1 . . ?
C88_1 C87_1 H87_1 107.1 . . ?
Si1_1 C87_1 H87_1 107.1 . . ?
C87_1 C88_1 H88A_1 109.5 . . ?
C87_1 C88_1 H88B_1 109.5 . . ?
H88A_1 C88_1 H88B_1 109.5 . . ?
C87_1 C88_1 H88C_1 109.5 . . ?
H88A_1 C88_1 H88C_1 109.5 . . ?
H88B_1 C88_1 H88C_1 109.5 . . ?
C87_1 C89_1 H89A_1 109.5 . . ?
C87_1 C89_1 H89B_1 109.5 . . ?
H89A_1 C89_1 H89B_1 109.5 . . ?
C87_1 C89_1 H89C_1 109.5 . . ?
H89A_1 C89_1 H89C_1 109.5 . . ?
H89B_1 C89_1 H89C_1 109.5 . . ?
C93_1 C91_1 C92_1 112.8(9) . . ?
C93_1 C91_1 Si2_1 113.5(6) . . ?
C92_1 C91_1 Si2_1 113.4(6) . . ?
C93_1 C91_1 H91_1 105.4 . . ?
C92_1 C91_1 H91_1 105.4 . . ?
Si2_1 C91_1 H91_1 105.4 . . ?
C91_1 C92_1 H92A_1 109.5 . . ?
C91_1 C92_1 H92B_1 109.5 . . ?
H92A_1 C92_1 H92B_1 109.5 . . ?
C91_1 C92_1 H92C_1 109.5 . . ?
H92A_1 C92_1 H92C_1 109.5 . . ?
H92B_1 C92_1 H92C_1 109.5 . . ?
C91_1 C93_1 H93A_1 109.5 . . ?
C91_1 C93_1 H93B_1 109.5 . . ?
H93A_1 C93_1 H93B_1 109.5 . . ?
C91_1 C93_1 H93C_1 109.5 . . ?
H93A_1 C93_1 H93C_1 109.5 . . ?
H93B_1 C93_1 H93C_1 109.5 . . ?
C95_1 C94_1 C96_1 115.4(8) . . ?
C95_1 C94_1 Si2_1 112.1(6) . . ?
C96_1 C94_1 Si2_1 111.2(7) . . ?
C95_1 C94_1 H94_1 105.8 . . ?
C96_1 C94_1 H94_1 105.8 . . ?
Si2_1 C94_1 H94_1 105.8 . . ?
C94_1 C95_1 H95A_1 109.5 . . ?
C94_1 C95_1 H95B_1 109.5 . . ?
H95A_1 C95_1 H95B_1 109.5 . . ?
C94_1 C95_1 H95C_1 109.5 . . ?
H95A_1 C95_1 H95C_1 109.5 . . ?
H95B_1 C95_1 H95C_1 109.5 . . ?
C94_1 C96_1 H96A_1 109.5 . . ?
C94_1 C96_1 H96B_1 109.5 . . ?
H96A_1 C96_1 H96B_1 109.5 . . ?
C94_1 C96_1 H96C_1 109.5 . . ?
H96A_1 C96_1 H96C_1 109.5 . . ?
H96B_1 C96_1 H96C_1 109.5 . . ?
C99_1 C97_1 C98_1 112.3(8) . . ?
C99_1 C97_1 Si2_1 111.5(6) . . ?
C98_1 C97_1 Si2_1 109.0(6) . . ?
C99_1 C97_1 H97_1 107.9 . . ?
C98_1 C97_1 H97_1 107.9 . . ?
Si2_1 C97_1 H97_1 107.9 . . ?
C97_1 C98_1 H98A_1 109.5 . . ?
C97_1 C98_1 H98B_1 109.5 . . ?
H98A_1 C98_1 H98B_1 109.5 . . ?
C97_1 C98_1 H98C_1 109.5 . . ?
H98A_1 C98_1 H98C_1 109.5 . . ?
H98B_1 C98_1 H98C_1 109.5 . . ?
C97_1 C99_1 H99A_1 109.5 . . ?
C97_1 C99_1 H99B_1 109.5 . . ?
H99A_1 C99_1 H99B_1 109.5 . . ?
C97_1 C99_1 H99C_1 109.5 . . ?
H99A_1 C99_1 H99C_1 109.5 . . ?
H99B_1 C99_1 H99C_1 109.5 . . ?
C2_2 Si1_2 C81B_2 106.4(9) . . ?
C2_2 Si1_2 C81_2 110.4(6) . . ?
C2_2 Si1_2 C84_2 105.5(3) . . ?
C81B_2 Si1_2 C84_2 116.1(8) . . ?
C81_2 Si1_2 C84_2 109.7(6) . . ?
C2_2 Si1_2 C87_2 106.6(3) . . ?
C81B_2 Si1_2 C87_2 109.6(11) . . ?
C81_2 Si1_2 C87_2 112.4(6) . . ?
C84_2 Si1_2 C87_2 112.0(4) . . ?
C2_2 C1_2 C11_2 174.1(7) . . ?
C1_2 C2_2 Si1_2 171.5(6) . . ?
C4_2 C3_2 C22_2 174.4(7) . . ?
C3_2 C4_2 Si2_2 175.5(6) . . ?
C16_2 C5_2 C51_2 105.5(5) . . ?
C16_2 C5_2 C41_2 105.1(5) . . ?
C51_2 C5_2 C41_2 107.0(6) . . ?
C16_2 C5_2 H5_2 112.9 . . ?
C51_2 C5_2 H5_2 112.9 . . ?
C41_2 C5_2 H5_2 112.9 . . ?
C46_2 C6_2 C56_2 107.3(5) . . ?
C46_2 C6_2 C17_2 104.7(5) . . ?
C56_2 C6_2 C17_2 105.5(5) . . ?
C46_2 C6_2 H6_2 112.9 . . ?
C56_2 C6_2 H6_2 112.9 . . ?
C17_2 C6_2 H6_2 112.9 . . ?
C61_2 C7_2 C27_2 105.0(5) . . ?
C61_2 C7_2 C71_2 107.1(5) . . ?
C27_2 C7_2 C71_2 105.9(5) . . ?
C61_2 C7_2 H7_2 112.7 . . ?
C27_2 C7_2 H7_2 112.7 . . ?
C71_2 C7_2 H7_2 112.7 . . ?
C76_2 C8_2 C66_2 106.3(5) . . ?
C76_2 C8_2 C28_2 104.7(5) . . ?
C66_2 C8_2 C28_2 104.5(5) . . ?
C76_2 C8_2 H8_2 113.5 . . ?
C66_2 C8_2 H8_2 113.5 . . ?
C28_2 C8_2 H8_2 113.5 . . ?
C32_2 C11_2 C12_2 118.6(5) . . ?
C32_2 C11_2 C1_2 122.0(6) . . ?
C12_2 C11_2 C1_2 119.4(5) . . ?
N13_2 C12_2 C11_2 117.4(5) . . ?
N13_2 C12_2 C21_2 121.7(5) . . ?
C11_2 C12_2 C21_2 120.9(5) . . ?
C14_2 N13_2 C12_2 117.4(5) . . ?
N13_2 C14_2 C15_2 119.1(6) . . ?
N13_2 C14_2 C19_2 121.0(5) . . ?
C15_2 C14_2 C19_2 119.9(6) . . ?
C16_2 C15_2 C14_2 119.6(6) . . ?
C16_2 C15_2 H15_2 120.2 . . ?
C14_2 C15_2 H15_2 120.2 . . ?
C15_2 C16_2 C17_2 120.4(5) . . ?
C15_2 C16_2 C5_2 126.9(6) . . ?
C17_2 C16_2 C5_2 112.7(5) . . ?
C18_2 C17_2 C16_2 122.2(6) . . ?
C18_2 C17_2 C6_2 125.9(6) . . ?
C16_2 C17_2 C6_2 111.9(5) . . ?
C17_2 C18_2 C19_2 119.3(6) . . ?
C17_2 C18_2 H18_2 120.3 . . ?
C19_2 C18_2 H18_2 120.3 . . ?
N20_2 C19_2 C18_2 120.0(6) . . ?
N20_2 C19_2 C14_2 121.5(5) . . ?
C18_2 C19_2 C14_2 118.6(5) . . ?
C19_2 N20_2 C21_2 117.9(5) . . ?
N20_2 C21_2 C22_2 118.9(5) . . ?
N20_2 C21_2 C12_2 120.4(5) . . ?
C22_2 C21_2 C12_2 120.6(5) . . ?
C21_2 C22_2 C23_2 118.7(5) . . ?
C21_2 C22_2 C3_2 122.4(6) . . ?
C23_2 C22_2 C3_2 118.8(5) . . ?
N24_2 C23_2 C22_2 118.0(5) . . ?
N24_2 C23_2 C32_2 121.7(5) . . ?
C22_2 C23_2 C32_2 120.2(5) . . ?
C25_2 N24_2 C23_2 116.5(5) . . ?
N24_2 C25_2 C26_2 119.2(6) . . ?
N24_2 C25_2 C30_2 122.0(5) . . ?
C26_2 C25_2 C30_2 118.7(5) . . ?
C27_2 C26_2 C25_2 120.3(6) . . ?
C27_2 C26_2 H26_2 119.8 . . ?
C25_2 C26_2 H26_2 119.8 . . ?
C26_2 C27_2 C28_2 120.6(5) . . ?
C26_2 C27_2 C7_2 127.2(6) . . ?
C28_2 C27_2 C7_2 112.1(5) . . ?
C29_2 C28_2 C27_2 120.9(5) . . ?
C29_2 C28_2 C8_2 126.9(6) . . ?
C27_2 C28_2 C8_2 112.1(5) . . ?
C28_2 C29_2 C30_2 120.0(6) . . ?
C28_2 C29_2 H29_2 120.0 . . ?
C30_2 C29_2 H29_2 120.0 . . ?
N31_2 C30_2 C29_2 119.6(6) . . ?
N31_2 C30_2 C25_2 121.3(5) . . ?
C29_2 C30_2 C25_2 119.1(5) . . ?
C30_2 N31_2 C32_2 117.1(5) . . ?
N31_2 C32_2 C11_2 118.3(6) . . ?
N31_2 C32_2 C23_2 121.0(5) . . ?
C11_2 C32_2 C23_2 120.7(5) . . ?
C46_2 C41_2 C42_2 121.0(7) . . ?
C46_2 C41_2 C5_2 113.1(6) . . ?
C42_2 C41_2 C5_2 125.9(7) . . ?
C41_2 C42_2 C43_2 117.2(8) . . ?
C41_2 C42_2 H42_2 121.4 . . ?
C43_2 C42_2 H42_2 121.4 . . ?
C44_2 C43_2 C42_2 122.0(9) . . ?
C44_2 C43_2 H43_2 119.0 . . ?
C42_2 C43_2 H43_2 119.0 . . ?
C43_2 C44_2 C45_2 119.8(9) . . ?
C43_2 C44_2 H44_2 120.1 . . ?
C45_2 C44_2 H44_2 120.1 . . ?
C44_2 C45_2 C46_2 120.4(8) . . ?
C44_2 C45_2 H45_2 119.8 . . ?
C46_2 C45_2 H45_2 119.8 . . ?
C41_2 C46_2 C45_2 119.3(7) . . ?
C41_2 C46_2 C6_2 113.5(6) . . ?
C45_2 C46_2 C6_2 127.1(7) . . ?
C52_2 C51_2 C56_2 120.4(7) . . ?
C52_2 C51_2 C5_2 126.5(7) . . ?
C56_2 C51_2 C5_2 113.1(6) . . ?
C51_2 C52_2 C53_2 119.3(8) . . ?
C51_2 C52_2 H52_2 120.3 . . ?
C53_2 C52_2 H52_2 120.3 . . ?
C54_2 C53_2 C52_2 120.0(9) . . ?
C54_2 C53_2 H53_2 120.0 . . ?
C52_2 C53_2 H53_2 120.0 . . ?
C53_2 C54_2 C55_2 122.7(9) . . ?
C53_2 C54_2 H54_2 118.7 . . ?
C55_2 C54_2 H54_2 118.7 . . ?
C56_2 C55_2 C54_2 117.5(8) . . ?
C56_2 C55_2 H55_2 121.2 . . ?
C54_2 C55_2 H55_2 121.2 . . ?
C55_2 C56_2 C51_2 120.0(7) . . ?
C55_2 C56_2 C6_2 127.0(7) . . ?
C51_2 C56_2 C6_2 113.0(6) . . ?
C62_2 C61_2 C66_2 120.9(7) . . ?
C62_2 C61_2 C7_2 125.8(7) . . ?
C66_2 C61_2 C7_2 113.2(6) . . ?
C63_2 C62_2 C61_2 118.8(8) . . ?
C63_2 C62_2 H62_2 120.6 . . ?
C61_2 C62_2 H62_2 120.6 . . ?
C62_2 C63_2 C64_2 121.0(8) . . ?
C62_2 C63_2 H63_2 119.5 . . ?
C64_2 C63_2 H63_2 119.5 . . ?
C63_2 C64_2 C65_2 120.4(8) . . ?
C63_2 C64_2 H64_2 119.8 . . ?
C65_2 C64_2 H64_2 119.8 . . ?
C66_2 C65_2 C64_2 118.8(8) . . ?
C66_2 C65_2 H65_2 120.6 . . ?
C64_2 C65_2 H65_2 120.6 . . ?
C65_2 C66_2 C61_2 120.1(6) . . ?
C65_2 C66_2 C8_2 125.9(6) . . ?
C61_2 C66_2 C8_2 114.0(6) . . ?
C76_2 C71_2 C72_2 121.0(7) . . ?
C76_2 C71_2 C7_2 112.2(6) . . ?
C72_2 C71_2 C7_2 126.8(7) . . ?
C71_2 C72_2 C73_2 117.8(7) . . ?
C71_2 C72_2 H72_2 121.1 . . ?
C73_2 C72_2 H72_2 121.1 . . ?
C74_2 C73_2 C72_2 121.1(8) . . ?
C74_2 C73_2 H73_2 119.4 . . ?
C72_2 C73_2 H73_2 119.4 . . ?
C73_2 C74_2 C75_2 121.0(8) . . ?
C73_2 C74_2 H74_2 119.5 . . ?
C75_2 C74_2 H74_2 119.5 . . ?
C74_2 C75_2 C76_2 118.9(7) . . ?
C74_2 C75_2 H75_2 120.6 . . ?
C76_2 C75_2 H75_2 120.6 . . ?
C71_2 C76_2 C75_2 120.2(6) . . ?
C71_2 C76_2 C8_2 115.0(6) . . ?
C75_2 C76_2 C8_2 124.8(6) . . ?
C83_2 C81_2 C82_2 110.2(14) . . ?
C83_2 C81_2 Si1_2 111.1(12) . . ?
C82_2 C81_2 Si1_2 115.2(10) . . ?
C83_2 C81_2 H81_2 106.6 . . ?
C82_2 C81_2 H81_2 106.6 . . ?
Si1_2 C81_2 H81_2 106.6 . . ?
C81_2 C82_2 H82A_2 109.5 . . ?
C81_2 C82_2 H82B_2 109.5 . . ?
H82A_2 C82_2 H82B_2 109.5 . . ?
C81_2 C82_2 H82C_2 109.5 . . ?
H82A_2 C82_2 H82C_2 109.5 . . ?
H82B_2 C82_2 H82C_2 109.5 . . ?
C81_2 C83_2 H83A_2 109.5 . . ?
C81_2 C83_2 H83B_2 109.5 . . ?
H83A_2 C83_2 H83B_2 109.5 . . ?
C81_2 C83_2 H83C_2 109.5 . . ?
H83A_2 C83_2 H83C_2 109.5 . . ?
H83B_2 C83_2 H83C_2 109.5 . . ?
C86_2 C84_2 C85_2 111.0(7) . . ?
C86_2 C84_2 Si1_2 112.7(6) . . ?
C85_2 C84_2 Si1_2 113.3(6) . . ?
C86_2 C84_2 H84_2 106.4 . . ?
C85_2 C84_2 H84_2 106.4 . . ?
Si1_2 C84_2 H84_2 106.4 . . ?
C84_2 C85_2 H85A_2 109.5 . . ?
C84_2 C85_2 H85B_2 109.5 . . ?
H85A_2 C85_2 H85B_2 109.5 . . ?
C84_2 C85_2 H85C_2 109.5 . . ?
H85A_2 C85_2 H85C_2 109.5 . . ?
H85B_2 C85_2 H85C_2 109.5 . . ?
C84_2 C86_2 H86A_2 109.5 . . ?
C84_2 C86_2 H86B_2 109.5 . . ?
H86A_2 C86_2 H86B_2 109.5 . . ?
C84_2 C86_2 H86C_2 109.5 . . ?
H86A_2 C86_2 H86C_2 109.5 . . ?
H86B_2 C86_2 H86C_2 109.5 . . ?
C88_2 C87_2 C89_2 109.9(7) . . ?
C88_2 C87_2 Si1_2 113.0(6) . . ?
C89_2 C87_2 Si1_2 114.9(5) . . ?
C88_2 C87_2 H87_2 106.1 . . ?
C89_2 C87_2 H87_2 106.1 . . ?
Si1_2 C87_2 H87_2 106.1 . . ?
C87_2 C88_2 H88A_2 109.5 . . ?
C87_2 C88_2 H88B_2 109.5 . . ?
H88A_2 C88_2 H88B_2 109.5 . . ?
C87_2 C88_2 H88C_2 109.5 . . ?
H88A_2 C88_2 H88C_2 109.5 . . ?
H88B_2 C88_2 H88C_2 109.5 . . ?
C87_2 C89_2 H89A_2 109.5 . . ?
C87_2 C89_2 H89B_2 109.5 . . ?
H89A_2 C89_2 H89B_2 109.5 . . ?
C87_2 C89_2 H89C_2 109.5 . . ?
H89A_2 C89_2 H89C_2 109.5 . . ?
H89B_2 C89_2 H89C_2 109.5 . . ?
C4_2 Si2_2 C91B_2 107.3(7) . . ?
C4_2 Si2_2 C94_2 109.3(5) . . ?
C4_2 Si2_2 C97B_2 107.4(5) . . ?
C91B_2 Si2_2 C97B_2 114.7(8) . . ?
C4_2 Si2_2 C91_2 107.4(5) . . ?
C94_2 Si2_2 C91_2 113.2(7) . . ?
C4_2 Si2_2 C94B_2 101.6(6) . . ?
C91B_2 Si2_2 C94B_2 110.8(8) . . ?
C97B_2 Si2_2 C94B_2 113.9(8) . . ?
C4_2 Si2_2 C97_2 106.2(5) . . ?
C94_2 Si2_2 C97_2 114.0(7) . . ?
C91_2 Si2_2 C97_2 106.2(6) . . ?
C92_2 C91_2 C93_2 111.8(15) . . ?
C92_2 C91_2 Si2_2 114.9(13) . . ?
C93_2 C91_2 Si2_2 110.0(10) . . ?
C92_2 C91_2 H91_2 106.5 . . ?
C93_2 C91_2 H91_2 106.5 . . ?
Si2_2 C91_2 H91_2 106.5 . . ?
C91_2 C92_2 H92A_2 109.5 . . ?
C91_2 C92_2 H92B_2 109.5 . . ?
H92A_2 C92_2 H92B_2 109.5 . . ?
C91_2 C92_2 H92C_2 109.5 . . ?
H92A_2 C92_2 H92C_2 109.5 . . ?
H92B_2 C92_2 H92C_2 109.5 . . ?
C91_2 C93_2 H93A_2 109.5 . . ?
C91_2 C93_2 H93B_2 109.5 . . ?
H93A_2 C93_2 H93B_2 109.5 . . ?
C91_2 C93_2 H93C_2 109.5 . . ?
H93A_2 C93_2 H93C_2 109.5 . . ?
H93B_2 C93_2 H93C_2 109.5 . . ?
C96_2 C94_2 C95_2 112.0(15) . . ?
C96_2 C94_2 Si2_2 115.9(11) . . ?
C95_2 C94_2 Si2_2 114.2(11) . . ?
C96_2 C94_2 H94_2 104.4 . . ?
C95_2 C94_2 H94_2 104.4 . . ?
Si2_2 C94_2 H94_2 104.4 . . ?
C94_2 C95_2 H95A_2 109.5 . . ?
C94_2 C95_2 H95B_2 109.5 . . ?
H95A_2 C95_2 H95B_2 109.5 . . ?
C94_2 C95_2 H95C_2 109.5 . . ?
H95A_2 C95_2 H95C_2 109.5 . . ?
H95B_2 C95_2 H95C_2 109.5 . . ?
C94_2 C96_2 H96A_2 109.5 . . ?
C94_2 C96_2 H96B_2 109.5 . . ?
H96A_2 C96_2 H96B_2 109.5 . . ?
C94_2 C96_2 H96C_2 109.5 . . ?
H96A_2 C96_2 H96C_2 109.5 . . ?
H96B_2 C96_2 H96C_2 109.5 . . ?
C98_2 C97_2 C99_2 110.4(14) . . ?
C98_2 C97_2 Si2_2 115.6(11) . . ?
C99_2 C97_2 Si2_2 114.4(11) . . ?
C98_2 C97_2 H97_2 105.1 . . ?
C99_2 C97_2 H97_2 105.1 . . ?
Si2_2 C97_2 H97_2 105.1 . . ?
C97_2 C98_2 H98A_2 109.5 . . ?
C97_2 C98_2 H98B_2 109.5 . . ?
H98A_2 C98_2 H98B_2 109.5 . . ?
C97_2 C98_2 H98C_2 109.5 . . ?
H98A_2 C98_2 H98C_2 109.5 . . ?
H98B_2 C98_2 H98C_2 109.5 . . ?
C97_2 C99_2 H99A_2 109.5 . . ?
C97_2 C99_2 H99B_2 109.5 . . ?
H99A_2 C99_2 H99B_2 109.5 . . ?
C97_2 C99_2 H99C_2 109.5 . . ?
H99A_2 C99_2 H99C_2 109.5 . . ?
H99B_2 C99_2 H99C_2 109.5 . . ?
C92B_2 C91B_2 C93B_2 110.8(17) . . ?
C92B_2 C91B_2 Si2_2 113.0(14) . . ?
C93B_2 C91B_2 Si2_2 114.5(14) . . ?
C92B_2 C91B_2 H91B_2 105.9 . . ?
C93B_2 C91B_2 H91B_2 105.9 . . ?
Si2_2 C91B_2 H91B_2 105.9 . . ?
C91B_2 C92B_2 H92D_2 109.5 . . ?
C91B_2 C92B_2 H92E_2 109.5 . . ?
H92D_2 C92B_2 H92E_2 109.5 . . ?
C91B_2 C92B_2 H92F_2 109.5 . . ?
H92D_2 C92B_2 H92F_2 109.5 . . ?
H92E_2 C92B_2 H92F_2 109.5 . . ?
C91B_2 C93B_2 H93D_2 109.5 . . ?
C91B_2 C93B_2 H93E_2 109.5 . . ?
H93D_2 C93B_2 H93E_2 109.5 . . ?
C91B_2 C93B_2 H93F_2 109.5 . . ?
H93D_2 C93B_2 H93F_2 109.5 . . ?
H93E_2 C93B_2 H93F_2 109.5 . . ?
C96B_2 C94B_2 C95B_2 111.3(16) . . ?
C96B_2 C94B_2 Si2_2 115.4(13) . . ?
C95B_2 C94B_2 Si2_2 116.6(14) . . ?
C96B_2 C94B_2 H94B_2 103.9 . . ?
C95B_2 C94B_2 H94B_2 103.9 . . ?
Si2_2 C94B_2 H94B_2 103.9 . . ?
C94B_2 C95B_2 H95D_2 109.5 . . ?
C94B_2 C95B_2 H95E_2 109.5 . . ?
H95D_2 C95B_2 H95E_2 109.5 . . ?
C94B_2 C95B_2 H95F_2 109.5 . . ?
H95D_2 C95B_2 H95F_2 109.5 . . ?
H95E_2 C95B_2 H95F_2 109.5 . . ?
C94B_2 C96B_2 H96D_2 109.5 . . ?
C94B_2 C96B_2 H96E_2 109.5 . . ?
H96D_2 C96B_2 H96E_2 109.5 . . ?
C94B_2 C96B_2 H96F_2 109.5 . . ?
H96D_2 C96B_2 H96F_2 109.5 . . ?
H96E_2 C96B_2 H96F_2 109.5 . . ?
C98B_2 C97B_2 C99B_2 112.3(17) . . ?
C98B_2 C97B_2 Si2_2 116.4(14) . . ?
C99B_2 C97B_2 Si2_2 112.6(11) . . ?
C98B_2 C97B_2 H97B_2 104.7 . . ?
C99B_2 C97B_2 H97B_2 104.7 . . ?
Si2_2 C97B_2 H97B_2 104.7 . . ?
C97B_2 C98B_2 H98D_2 109.5 . . ?
C97B_2 C98B_2 H98E_2 109.5 . . ?
H98D_2 C98B_2 H98E_2 109.5 . . ?
C97B_2 C98B_2 H98F_2 109.5 . . ?
H98D_2 C98B_2 H98F_2 109.5 . . ?
H98E_2 C98B_2 H98F_2 109.5 . . ?
C97B_2 C99B_2 H99D_2 109.5 . . ?
C97B_2 C99B_2 H99E_2 109.5 . . ?
H99D_2 C99B_2 H99E_2 109.5 . . ?
C97B_2 C99B_2 H99F_2 109.5 . . ?
H99D_2 C99B_2 H99F_2 109.5 . . ?
H99E_2 C99B_2 H99F_2 109.5 . . ?
C83B_2 C81B_2 C82B_2 110.0(16) . . ?
C83B_2 C81B_2 Si1_2 125.2(15) . . ?
C82B_2 C81B_2 Si1_2 115.1(15) . . ?
C83B_2 C81B_2 H81B_2 100.4 . . ?
C82B_2 C81B_2 H81B_2 100.4 . . ?
Si1_2 C81B_2 H81B_2 100.4 . . ?
C81B_2 C82B_2 H82D_2 109.5 . . ?
C81B_2 C82B_2 H82E_2 109.5 . . ?
H82D_2 C82B_2 H82E_2 109.5 . . ?
C81B_2 C82B_2 H82F_2 109.5 . . ?
H82D_2 C82B_2 H82F_2 109.5 . . ?
H82E_2 C82B_2 H82F_2 109.5 . . ?
C81B_2 C83B_2 H83D_2 109.5 . . ?
C81B_2 C83B_2 H83E_2 109.5 . . ?
H83D_2 C83B_2 H83E_2 109.5 . . ?
C81B_2 C83B_2 H83F_2 109.5 . . ?
H83D_2 C83B_2 H83F_2 109.5 . . ?
H83E_2 C83B_2 H83F_2 109.5 . . ?

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
C91_1 Si2_1 C4_1 C3_1 121(3) . . . . ?
C97_1 Si2_1 C4_1 C3_1 3(3) . . . . ?
C94_1 Si2_1 C4_1 C3_1 -113(3) . . . . ?
C32_1 C11_1 C12_1 N13_1 178.4(6) . . . . ?
C1_1 C11_1 C12_1 N13_1 1.4(9) . . . . ?
C32_1 C11_1 C12_1 C21_1 -1.0(9) . . . . ?
C1_1 C11_1 C12_1 C21_1 -178.0(6) . . . . ?
C11_1 C12_1 N13_1 C14_1 -178.8(6) . . . . ?
C21_1 C12_1 N13_1 C14_1 0.7(9) . . . . ?
C12_1 N13_1 C14_1 C15_1 -178.9(6) . . . . ?
C12_1 N13_1 C14_1 C19_1 0.7(9) . . . . ?
N13_1 C14_1 C15_1 C16_1 179.9(6) . . . . ?
C19_1 C14_1 C15_1 C16_1 0.3(10) . . . . ?
C14_1 C15_1 C16_1 C17_1 -0.7(11) . . . . ?
C14_1 C15_1 C16_1 C5_1 179.1(7) . . . . ?
C51_1 C5_1 C16_1 C15_1 -124.6(8) . . . . ?
C41_1 C5_1 C16_1 C15_1 122.7(8) . . . . ?
C51_1 C5_1 C16_1 C17_1 55.2(8) . . . . ?
C41_1 C5_1 C16_1 C17_1 -57.5(8) . . . . ?
C15_1 C16_1 C17_1 C18_1 1.3(11) . . . . ?
C5_1 C16_1 C17_1 C18_1 -178.5(7) . . . . ?
C15_1 C16_1 C17_1 C6_1 -179.7(7) . . . . ?
C5_1 C16_1 C17_1 C6_1 0.5(9) . . . . ?
C56_1 C6_1 C17_1 C18_1 123.3(8) . . . . ?
C46_1 C6_1 C17_1 C18_1 -124.5(8) . . . . ?
C56_1 C6_1 C17_1 C16_1 -55.6(8) . . . . ?
C46_1 C6_1 C17_1 C16_1 56.5(8) . . . . ?
C16_1 C17_1 C18_1 C19_1 -1.5(11) . . . . ?
C6_1 C17_1 C18_1 C19_1 179.7(6) . . . . ?
C17_1 C18_1 C19_1 N20_1 -178.0(6) . . . . ?
C17_1 C18_1 C19_1 C14_1 1.1(10) . . . . ?
N13_1 C14_1 C19_1 N20_1 -1.0(10) . . . . ?
C15_1 C14_1 C19_1 N20_1 178.5(6) . . . . ?
N13_1 C14_1 C19_1 C18_1 179.9(6) . . . . ?
C15_1 C14_1 C19_1 C18_1 -0.6(10) . . . . ?
C18_1 C19_1 N20_1 C21_1 179.1(6) . . . . ?
C14_1 C19_1 N20_1 C21_1 0.0(9) . . . . ?
C19_1 N20_1 C21_1 C22_1 179.6(6) . . . . ?
C19_1 N20_1 C21_1 C12_1 1.3(9) . . . . ?
N13_1 C12_1 C21_1 N20_1 -1.7(9) . . . . ?
C11_1 C12_1 C21_1 N20_1 177.7(6) . . . . ?
N13_1 C12_1 C21_1 C22_1 -180.0(6) . . . . ?
C11_1 C12_1 C21_1 C22_1 -0.6(9) . . . . ?
N20_1 C21_1 C22_1 C23_1 -179.3(6) . . . . ?
C12_1 C21_1 C22_1 C23_1 -1.0(9) . . . . ?
N20_1 C21_1 C22_1 C3_1 1.2(9) . . . . ?
C12_1 C21_1 C22_1 C3_1 179.5(6) . . . . ?
C21_1 C22_1 C23_1 N24_1 -176.7(6) . . . . ?
C3_1 C22_1 C23_1 N24_1 2.8(9) . . . . ?
C21_1 C22_1 C23_1 C32_1 4.1(9) . . . . ?
C3_1 C22_1 C23_1 C32_1 -176.4(6) . . . . ?
C22_1 C23_1 N24_1 C25_1 -176.9(5) . . . . ?
C32_1 C23_1 N24_1 C25_1 2.2(9) . . . . ?
C23_1 N24_1 C25_1 C26_1 -179.0(6) . . . . ?
C23_1 N24_1 C25_1 C30_1 1.0(9) . . . . ?
N24_1 C25_1 C26_1 C27_1 -178.3(6) . . . . ?
C30_1 C25_1 C26_1 C27_1 1.8(10) . . . . ?
C25_1 C26_1 C27_1 C28_1 0.6(10) . . . . ?
C25_1 C26_1 C27_1 C7_1 179.9(6) . . . . ?
C71_1 C7_1 C27_1 C26_1 -122.8(8) . . . . ?
C61_1 C7_1 C27_1 C26_1 124.0(8) . . . . ?
C71_1 C7_1 C27_1 C28_1 56.4(7) . . . . ?
C61_1 C7_1 C27_1 C28_1 -56.8(8) . . . . ?
C26_1 C27_1 C28_1 C29_1 -2.0(11) . . . . ?
C7_1 C27_1 C28_1 C29_1 178.7(6) . . . . ?
C26_1 C27_1 C28_1 C8_1 179.5(6) . . . . ?
C7_1 C27_1 C28_1 C8_1 0.2(8) . . . . ?
C66_1 C8_1 C28_1 C29_1 -122.7(8) . . . . ?
C76_1 C8_1 C28_1 C29_1 125.3(8) . . . . ?
C66_1 C8_1 C28_1 C27_1 55.7(7) . . . . ?
C76_1 C8_1 C28_1 C27_1 -56.3(8) . . . . ?
C27_1 C28_1 C29_1 C30_1 0.7(10) . . . . ?
C8_1 C28_1 C29_1 C30_1 179.0(6) . . . . ?
C28_1 C29_1 C30_1 N31_1 -177.8(6) . . . . ?
C28_1 C29_1 C30_1 C25_1 1.7(10) . . . . ?
N24_1 C25_1 C30_1 N31_1 -3.4(10) . . . . ?
C26_1 C25_1 C30_1 N31_1 176.5(6) . . . . ?
N24_1 C25_1 C30_1 C29_1 177.1(6) . . . . ?
C26_1 C25_1 C30_1 C29_1 -3.0(9) . . . . ?
C29_1 C30_1 N31_1 C32_1 -178.2(6) . . . . ?
C25_1 C30_1 N31_1 C32_1 2.3(9) . . . . ?
C30_1 N31_1 C32_1 C11_1 -177.6(6) . . . . ?
C30_1 N31_1 C32_1 C23_1 1.0(9) . . . . ?
C12_1 C11_1 C32_1 N31_1 -177.3(6) . . . . ?
C1_1 C11_1 C32_1 N31_1 -0.3(9) . . . . ?
C12_1 C11_1 C32_1 C23_1 4.1(9) . . . . ?
C1_1 C11_1 C32_1 C23_1 -178.9(6) . . . . ?
N24_1 C23_1 C32_1 N31_1 -3.4(9) . . . . ?
C22_1 C23_1 C32_1 N31_1 175.7(6) . . . . ?
N24_1 C23_1 C32_1 C11_1 175.2(6) . . . . ?
C22_1 C23_1 C32_1 C11_1 -5.7(9) . . . . ?
C51_1 C5_1 C41_1 C42_1 125.6(8) . . . . ?
C16_1 C5_1 C41_1 C42_1 -121.5(7) . . . . ?
C51_1 C5_1 C41_1 C46_1 -53.6(8) . . . . ?
C16_1 C5_1 C41_1 C46_1 59.3(7) . . . . ?
C46_1 C41_1 C42_1 C43_1 0.3(11) . . . . ?
C5_1 C41_1 C42_1 C43_1 -178.8(7) . . . . ?
C41_1 C42_1 C43_1 C44_1 1.7(13) . . . . ?
C42_1 C43_1 C44_1 C45_1 -3.5(14) . . . . ?
C43_1 C44_1 C45_1 C46_1 3.3(13) . . . . ?
C44_1 C45_1 C46_1 C41_1 -1.3(12) . . . . ?
C44_1 C45_1 C46_1 C6_1 179.1(7) . . . . ?
C42_1 C41_1 C46_1 C45_1 -0.5(11) . . . . ?
C5_1 C41_1 C46_1 C45_1 178.7(6) . . . . ?
C42_1 C41_1 C46_1 C6_1 179.2(6) . . . . ?
C5_1 C41_1 C46_1 C6_1 -1.6(8) . . . . ?
C56_1 C6_1 C46_1 C45_1 -125.2(8) . . . . ?
C17_1 C6_1 C46_1 C45_1 123.4(8) . . . . ?
C56_1 C6_1 C46_1 C41_1 55.2(7) . . . . ?
C17_1 C6_1 C46_1 C41_1 -56.3(8) . . . . ?
C16_1 C5_1 C51_1 C52_1 122.5(8) . . . . ?
C41_1 C5_1 C51_1 C52_1 -126.9(8) . . . . ?
C16_1 C5_1 C51_1 C56_1 -55.6(8) . . . . ?
C41_1 C5_1 C51_1 C56_1 55.0(8) . . . . ?
C56_1 C51_1 C52_1 C53_1 -1.4(13) . . . . ?
C5_1 C51_1 C52_1 C53_1 -179.4(8) . . . . ?
C51_1 C52_1 C53_1 C54_1 2.4(14) . . . . ?
C52_1 C53_1 C54_1 C55_1 -1.6(15) . . . . ?
C53_1 C54_1 C55_1 C56_1 -0.2(13) . . . . ?
C54_1 C55_1 C56_1 C51_1 1.2(11) . . . . ?
C54_1 C55_1 C56_1 C6_1 -179.9(7) . . . . ?
C52_1 C51_1 C56_1 C55_1 -0.4(12) . . . . ?
C5_1 C51_1 C56_1 C55_1 177.8(7) . . . . ?
C52_1 C51_1 C56_1 C6_1 -179.4(7) . . . . ?
C5_1 C51_1 C56_1 C6_1 -1.2(9) . . . . ?
C46_1 C6_1 C56_1 C55_1 127.2(8) . . . . ?
C17_1 C6_1 C56_1 C55_1 -122.2(7) . . . . ?
C46_1 C6_1 C56_1 C51_1 -53.9(8) . . . . ?
C17_1 C6_1 C56_1 C51_1 56.7(8) . . . . ?
C71_1 C7_1 C61_1 C66_1 -55.1(8) . . . . ?
C27_1 C7_1 C61_1 C66_1 57.8(8) . . . . ?
C71_1 C7_1 C61_1 C62_1 124.3(9) . . . . ?
C27_1 C7_1 C61_1 C62_1 -122.9(8) . . . . ?
C66_1 C61_1 C62_1 C63_1 -2.1(13) . . . . ?
C7_1 C61_1 C62_1 C63_1 178.6(8) . . . . ?
C61_1 C62_1 C63_1 C64_1 2.0(15) . . . . ?
C62_1 C63_1 C64_1 C65_1 0.2(17) . . . . ?
C63_1 C64_1 C65_1 C66_1 -2.0(15) . . . . ?
C62_1 C61_1 C66_1 C65_1 0.3(12) . . . . ?
C7_1 C61_1 C66_1 C65_1 179.6(7) . . . . ?
C62_1 C61_1 C66_1 C8_1 -179.3(7) . . . . ?
C7_1 C61_1 C66_1 C8_1 0.1(9) . . . . ?
C64_1 C65_1 C66_1 C61_1 1.8(13) . . . . ?
C64_1 C65_1 C66_1 C8_1 -178.6(8) . . . . ?
C28_1 C8_1 C66_1 C61_1 -56.8(8) . . . . ?
C76_1 C8_1 C66_1 C61_1 53.8(8) . . . . ?
C28_1 C8_1 C66_1 C65_1 123.6(8) . . . . ?
C76_1 C8_1 C66_1 C65_1 -125.8(8) . . . . ?
C27_1 C7_1 C71_1 C72_1 120.7(8) . . . . ?
C61_1 C7_1 C71_1 C72_1 -127.3(8) . . . . ?
C27_1 C7_1 C71_1 C76_1 -56.5(7) . . . . ?
C61_1 C7_1 C71_1 C76_1 55.5(8) . . . . ?
C76_1 C71_1 C72_1 C73_1 -0.6(11) . . . . ?
C7_1 C71_1 C72_1 C73_1 -177.6(7) . . . . ?
C71_1 C72_1 C73_1 C74_1 1.3(14) . . . . ?
C72_1 C73_1 C74_1 C75_1 -1.5(16) . . . . ?
C73_1 C74_1 C75_1 C76_1 1.0(15) . . . . ?
C74_1 C75_1 C76_1 C71_1 -0.3(12) . . . . ?
C74_1 C75_1 C76_1 C8_1 178.5(8) . . . . ?
C72_1 C71_1 C76_1 C75_1 0.1(11) . . . . ?
C7_1 C71_1 C76_1 C75_1 177.5(7) . . . . ?
C72_1 C71_1 C76_1 C8_1 -178.9(6) . . . . ?
C7_1 C71_1 C76_1 C8_1 -1.5(8) . . . . ?
C66_1 C8_1 C76_1 C75_1 128.4(8) . . . . ?
C28_1 C8_1 C76_1 C75_1 -121.3(8) . . . . ?
C66_1 C8_1 C76_1 C71_1 -52.6(8) . . . . ?
C28_1 C8_1 C76_1 C71_1 57.6(8) . . . . ?
C2_1 Si1_1 C81_1 C83_1 -55.3(7) . . . . ?
C84_1 Si1_1 C81_1 C83_1 62.9(7) . . . . ?
C87_1 Si1_1 C81_1 C83_1 -170.9(6) . . . . ?
C2_1 Si1_1 C81_1 C82_1 176.3(6) . . . . ?
C84_1 Si1_1 C81_1 C82_1 -65.5(7) . . . . ?
C87_1 Si1_1 C81_1 C82_1 60.7(7) . . . . ?
C2_1 Si1_1 C84_1 C85_1 -174.8(6) . . . . ?
C87_1 Si1_1 C84_1 C85_1 -57.5(8) . . . . ?
C81_1 Si1_1 C84_1 C85_1 68.9(8) . . . . ?
C2_1 Si1_1 C84_1 C86_1 55.8(7) . . . . ?
C87_1 Si1_1 C84_1 C86_1 173.1(6) . . . . ?
C81_1 Si1_1 C84_1 C86_1 -60.5(7) . . . . ?
C2_1 Si1_1 C87_1 C89_1 64.4(6) . . . . ?
C84_1 Si1_1 C87_1 C89_1 -52.8(6) . . . . ?
C81_1 Si1_1 C87_1 C89_1 177.8(5) . . . . ?
C2_1 Si1_1 C87_1 C88_1 -61.0(6) . . . . ?
C84_1 Si1_1 C87_1 C88_1 -178.2(5) . . . . ?
C81_1 Si1_1 C87_1 C88_1 52.3(6) . . . . ?
C4_1 Si2_1 C91_1 C93_1 -177.5(9) . . . . ?
C97_1 Si2_1 C91_1 C93_1 -65.4(10) . . . . ?
C94_1 Si2_1 C91_1 C93_1 61.1(10) . . . . ?
C4_1 Si2_1 C91_1 C92_1 52.2(8) . . . . ?
C97_1 Si2_1 C91_1 C92_1 164.3(7) . . . . ?
C94_1 Si2_1 C91_1 C92_1 -69.2(8) . . . . ?
C4_1 Si2_1 C94_1 C95_1 -69.6(7) . . . . ?
C91_1 Si2_1 C94_1 C95_1 52.4(7) . . . . ?
C97_1 Si2_1 C94_1 C95_1 179.9(6) . . . . ?
C4_1 Si2_1 C94_1 C96_1 159.6(6) . . . . ?
C91_1 Si2_1 C94_1 C96_1 -78.4(8) . . . . ?
C97_1 Si2_1 C94_1 C96_1 49.1(8) . . . . ?
C4_1 Si2_1 C97_1 C99_1 -65.1(6) . . . . ?
C91_1 Si2_1 C97_1 C99_1 178.5(6) . . . . ?
C94_1 Si2_1 C97_1 C99_1 49.2(7) . . . . ?
C4_1 Si2_1 C97_1 C98_1 59.4(7) . . . . ?
C91_1 Si2_1 C97_1 C98_1 -57.0(8) . . . . ?
C94_1 Si2_1 C97_1 C98_1 173.7(7) . . . . ?
C32_2 C11_2 C12_2 N13_2 -178.0(5) . . . . ?
C1_2 C11_2 C12_2 N13_2 3.8(8) . . . . ?
C32_2 C11_2 C12_2 C21_2 1.1(9) . . . . ?
C1_2 C11_2 C12_2 C21_2 -177.2(6) . . . . ?
C11_2 C12_2 N13_2 C14_2 -179.3(5) . . . . ?
C21_2 C12_2 N13_2 C14_2 1.7(8) . . . . ?
C12_2 N13_2 C14_2 C15_2 -179.8(5) . . . . ?
C12_2 N13_2 C14_2 C19_2 0.9(8) . . . . ?
N13_2 C14_2 C15_2 C16_2 -177.3(6) . . . . ?
C19_2 C14_2 C15_2 C16_2 2.0(9) . . . . ?
C14_2 C15_2 C16_2 C17_2 0.0(10) . . . . ?
C14_2 C15_2 C16_2 C5_2 179.2(6) . . . . ?
C51_2 C5_2 C16_2 C15_2 -122.2(7) . . . . ?
C41_2 C5_2 C16_2 C15_2 124.9(7) . . . . ?
C51_2 C5_2 C16_2 C17_2 57.1(7) . . . . ?
C41_2 C5_2 C16_2 C17_2 -55.8(7) . . . . ?
C15_2 C16_2 C17_2 C18_2 -1.3(10) . . . . ?
C5_2 C16_2 C17_2 C18_2 179.4(6) . . . . ?
C15_2 C16_2 C17_2 C6_2 178.3(6) . . . . ?
C5_2 C16_2 C17_2 C6_2 -1.0(8) . . . . ?
C46_2 C6_2 C17_2 C18_2 -123.3(7) . . . . ?
C56_2 C6_2 C17_2 C18_2 123.7(7) . . . . ?
C46_2 C6_2 C17_2 C16_2 57.2(7) . . . . ?
C56_2 C6_2 C17_2 C16_2 -55.8(7) . . . . ?
C16_2 C17_2 C18_2 C19_2 0.5(10) . . . . ?
C6_2 C17_2 C18_2 C19_2 -179.0(6) . . . . ?
C17_2 C18_2 C19_2 N20_2 179.9(6) . . . . ?
C17_2 C18_2 C19_2 C14_2 1.5(9) . . . . ?
N13_2 C14_2 C19_2 N20_2 -1.8(9) . . . . ?
C15_2 C14_2 C19_2 N20_2 178.9(6) . . . . ?
N13_2 C14_2 C19_2 C18_2 176.6(6) . . . . ?
C15_2 C14_2 C19_2 C18_2 -2.8(9) . . . . ?
C18_2 C19_2 N20_2 C21_2 -178.4(5) . . . . ?
C14_2 C19_2 N20_2 C21_2 0.0(9) . . . . ?
C19_2 N20_2 C21_2 C22_2 -178.8(6) . . . . ?
C19_2 N20_2 C21_2 C12_2 2.5(8) . . . . ?
N13_2 C12_2 C21_2 N20_2 -3.5(9) . . . . ?
C11_2 C12_2 C21_2 N20_2 177.4(5) . . . . ?
N13_2 C12_2 C21_2 C22_2 177.8(6) . . . . ?
C11_2 C12_2 C21_2 C22_2 -1.2(9) . . . . ?
N20_2 C21_2 C22_2 C23_2 -175.6(5) . . . . ?
C12_2 C21_2 C22_2 C23_2 3.1(9) . . . . ?
N20_2 C21_2 C22_2 C3_2 2.1(9) . . . . ?
C12_2 C21_2 C22_2 C3_2 -179.2(6) . . . . ?
C21_2 C22_2 C23_2 N24_2 175.7(5) . . . . ?
C3_2 C22_2 C23_2 N24_2 -2.1(8) . . . . ?
C21_2 C22_2 C23_2 C32_2 -5.0(9) . . . . ?
C3_2 C22_2 C23_2 C32_2 177.2(6) . . . . ?
C22_2 C23_2 N24_2 C25_2 177.5(5) . . . . ?
C32_2 C23_2 N24_2 C25_2 -1.8(8) . . . . ?
C23_2 N24_2 C25_2 C26_2 178.4(5) . . . . ?
C23_2 N24_2 C25_2 C30_2 -2.9(8) . . . . ?
N24_2 C25_2 C26_2 C27_2 175.0(6) . . . . ?
C30_2 C25_2 C26_2 C27_2 -3.8(9) . . . . ?
C25_2 C26_2 C27_2 C28_2 -1.1(10) . . . . ?
C25_2 C26_2 C27_2 C7_2 -179.0(6) . . . . ?
C61_2 C7_2 C27_2 C26_2 120.5(7) . . . . ?
C71_2 C7_2 C27_2 C26_2 -126.4(7) . . . . ?
C61_2 C7_2 C27_2 C28_2 -57.6(7) . . . . ?
C71_2 C7_2 C27_2 C28_2 55.6(7) . . . . ?
C26_2 C27_2 C28_2 C29_2 4.8(10) . . . . ?
C7_2 C27_2 C28_2 C29_2 -177.0(6) . . . . ?
C26_2 C27_2 C28_2 C8_2 -177.1(6) . . . . ?
C7_2 C27_2 C28_2 C8_2 1.1(8) . . . . ?
C76_2 C8_2 C28_2 C29_2 121.6(7) . . . . ?
C66_2 C8_2 C28_2 C29_2 -126.8(7) . . . . ?
C76_2 C8_2 C28_2 C27_2 -56.4(7) . . . . ?
C66_2 C8_2 C28_2 C27_2 55.2(7) . . . . ?
C27_2 C28_2 C29_2 C30_2 -3.1(9) . . . . ?
C8_2 C28_2 C29_2 C30_2 179.0(6) . . . . ?
C28_2 C29_2 C30_2 N31_2 179.6(6) . . . . ?
C28_2 C29_2 C30_2 C25_2 -1.9(9) . . . . ?
N24_2 C25_2 C30_2 N31_2 5.1(9) . . . . ?
C26_2 C25_2 C30_2 N31_2 -176.2(6) . . . . ?
N24_2 C25_2 C30_2 C29_2 -173.4(6) . . . . ?
C26_2 C25_2 C30_2 C29_2 5.4(9) . . . . ?
C29_2 C30_2 N31_2 C32_2 176.4(5) . . . . ?
C25_2 C30_2 N31_2 C32_2 -2.0(8) . . . . ?
C30_2 N31_2 C32_2 C11_2 177.8(5) . . . . ?
C30_2 N31_2 C32_2 C23_2 -2.6(8) . . . . ?
C12_2 C11_2 C32_2 N31_2 176.6(5) . . . . ?
C1_2 C11_2 C32_2 N31_2 -5.2(9) . . . . ?
C12_2 C11_2 C32_2 C23_2 -3.0(9) . . . . ?
C1_2 C11_2 C32_2 C23_2 175.2(6) . . . . ?
N24_2 C23_2 C32_2 N31_2 4.8(9) . . . . ?
C22_2 C23_2 C32_2 N31_2 -174.5(5) . . . . ?
N24_2 C23_2 C32_2 C11_2 -175.6(5) . . . . ?
C22_2 C23_2 C32_2 C11_2 5.0(9) . . . . ?
C16_2 C5_2 C41_2 C46_2 57.4(8) . . . . ?
C51_2 C5_2 C41_2 C46_2 -54.5(7) . . . . ?
C16_2 C5_2 C41_2 C42_2 -125.2(8) . . . . ?
C51_2 C5_2 C41_2 C42_2 122.9(8) . . . . ?
C46_2 C41_2 C42_2 C43_2 -3.7(11) . . . . ?
C5_2 C41_2 C42_2 C43_2 179.1(7) . . . . ?
C41_2 C42_2 C43_2 C44_2 4.2(13) . . . . ?
C42_2 C43_2 C44_2 C45_2 -4.3(15) . . . . ?
C43_2 C44_2 C45_2 C46_2 3.9(14) . . . . ?
C42_2 C41_2 C46_2 C45_2 3.4(11) . . . . ?
C5_2 C41_2 C46_2 C45_2 -179.1(6) . . . . ?
C42_2 C41_2 C46_2 C6_2 -177.9(6) . . . . ?
C5_2 C41_2 C46_2 C6_2 -0.4(8) . . . . ?
C44_2 C45_2 C46_2 C41_2 -3.4(12) . . . . ?
C44_2 C45_2 C46_2 C6_2 178.1(7) . . . . ?
C56_2 C6_2 C46_2 C41_2 54.8(8) . . . . ?
C17_2 C6_2 C46_2 C41_2 -56.9(7) . . . . ?
C56_2 C6_2 C46_2 C45_2 -126.6(8) . . . . ?
C17_2 C6_2 C46_2 C45_2 121.7(8) . . . . ?
C16_2 C5_2 C51_2 C52_2 120.8(8) . . . . ?
C41_2 C5_2 C51_2 C52_2 -127.6(8) . . . . ?
C16_2 C5_2 C51_2 C56_2 -56.5(8) . . . . ?
C41_2 C5_2 C51_2 C56_2 55.1(7) . . . . ?
C56_2 C51_2 C52_2 C53_2 -1.8(12) . . . . ?
C5_2 C51_2 C52_2 C53_2 -179.0(7) . . . . ?
C51_2 C52_2 C53_2 C54_2 0.6(13) . . . . ?
C52_2 C53_2 C54_2 C55_2 -1.2(15) . . . . ?
C53_2 C54_2 C55_2 C56_2 2.8(13) . . . . ?
C54_2 C55_2 C56_2 C51_2 -3.9(11) . . . . ?
C54_2 C55_2 C56_2 C6_2 178.4(7) . . . . ?
C52_2 C51_2 C56_2 C55_2 3.5(11) . . . . ?
C5_2 C51_2 C56_2 C55_2 -179.0(6) . . . . ?
C52_2 C51_2 C56_2 C6_2 -178.5(6) . . . . ?
C5_2 C51_2 C56_2 C6_2 -0.9(8) . . . . ?
C46_2 C6_2 C56_2 C55_2 124.0(8) . . . . ?
C17_2 C6_2 C56_2 C55_2 -124.8(7) . . . . ?
C46_2 C6_2 C56_2 C51_2 -53.9(8) . . . . ?
C17_2 C6_2 C56_2 C51_2 57.3(7) . . . . ?
C27_2 C7_2 C61_2 C62_2 -118.3(7) . . . . ?
C71_2 C7_2 C61_2 C62_2 129.5(7) . . . . ?
C27_2 C7_2 C61_2 C66_2 57.5(7) . . . . ?
C71_2 C7_2 C61_2 C66_2 -54.8(7) . . . . ?
C66_2 C61_2 C62_2 C63_2 3.8(11) . . . . ?
C7_2 C61_2 C62_2 C63_2 179.2(7) . . . . ?
C61_2 C62_2 C63_2 C64_2 -2.1(13) . . . . ?
C62_2 C63_2 C64_2 C65_2 0.3(14) . . . . ?
C63_2 C64_2 C65_2 C66_2 0.0(12) . . . . ?
C64_2 C65_2 C66_2 C61_2 1.7(11) . . . . ?
C64_2 C65_2 C66_2 C8_2 -178.4(7) . . . . ?
C62_2 C61_2 C66_2 C65_2 -3.6(10) . . . . ?
C7_2 C61_2 C66_2 C65_2 -179.6(6) . . . . ?
C62_2 C61_2 C66_2 C8_2 176.5(6) . . . . ?
C7_2 C61_2 C66_2 C8_2 0.5(8) . . . . ?
C76_2 C8_2 C66_2 C65_2 -126.7(7) . . . . ?
C28_2 C8_2 C66_2 C65_2 122.9(7) . . . . ?
C76_2 C8_2 C66_2 C61_2 53.2(7) . . . . ?
C28_2 C8_2 C66_2 C61_2 -57.2(7) . . . . ?
C61_2 C7_2 C71_2 C76_2 54.5(7) . . . . ?
C27_2 C7_2 C71_2 C76_2 -57.2(7) . . . . ?
C61_2 C7_2 C71_2 C72_2 -126.7(7) . . . . ?
C27_2 C7_2 C71_2 C72_2 121.6(7) . . . . ?
C76_2 C71_2 C72_2 C73_2 -0.3(11) . . . . ?
C7_2 C71_2 C72_2 C73_2 -179.0(7) . . . . ?
C71_2 C72_2 C73_2 C74_2 0.5(13) . . . . ?
C72_2 C73_2 C74_2 C75_2 -0.4(14) . . . . ?
C73_2 C74_2 C75_2 C76_2 0.1(12) . . . . ?
C72_2 C71_2 C76_2 C75_2 0.0(10) . . . . ?
C7_2 C71_2 C76_2 C75_2 178.9(6) . . . . ?
C72_2 C71_2 C76_2 C8_2 -178.8(6) . . . . ?
C7_2 C71_2 C76_2 C8_2 0.1(8) . . . . ?
C74_2 C75_2 C76_2 C71_2 0.1(10) . . . . ?
C74_2 C75_2 C76_2 C8_2 178.7(7) . . . . ?
C66_2 C8_2 C76_2 C71_2 -53.6(7) . . . . ?
C28_2 C8_2 C76_2 C71_2 56.7(7) . . . . ?
C66_2 C8_2 C76_2 C75_2 127.7(7) . . . . ?
C28_2 C8_2 C76_2 C75_2 -122.0(7) . . . . ?
C2_2 Si1_2 C81_2 C83_2 -94.7(17) . . . . ?
C84_2 Si1_2 C81_2 C83_2 149.5(16) . . . . ?
C87_2 Si1_2 C81_2 C83_2 24.1(18) . . . . ?
C2_2 Si1_2 C81_2 C82_2 31.6(14) . . . . ?
C84_2 Si1_2 C81_2 C82_2 -84.2(14) . . . . ?
C87_2 Si1_2 C81_2 C82_2 150.4(11) . . . . ?
C2_2 Si1_2 C84_2 C86_2 56.4(7) . . . . ?
C81B_2 Si1_2 C84_2 C86_2 173.9(13) . . . . ?
C81_2 Si1_2 C84_2 C86_2 175.3(8) . . . . ?
C87_2 Si1_2 C84_2 C86_2 -59.1(7) . . . . ?
C2_2 Si1_2 C84_2 C85_2 -70.7(7) . . . . ?
C81B_2 Si1_2 C84_2 C85_2 46.8(13) . . . . ?
C81_2 Si1_2 C84_2 C85_2 48.2(9) . . . . ?
C87_2 Si1_2 C84_2 C85_2 173.8(6) . . . . ?
C4_2 Si2_2 C91_2 C92_2 -58.8(17) . . . . ?
C94_2 Si2_2 C91_2 C92_2 -179.6(16) . . . . ?
C97_2 Si2_2 C91_2 C92_2 54.5(17) . . . . ?
C4_2 Si2_2 C91_2 C93_2 68.4(15) . . . . ?
C94_2 Si2_2 C91_2 C93_2 -52.4(16) . . . . ?
C97_2 Si2_2 C91_2 C93_2 -178.3(14) . . . . ?
C4_2 Si2_2 C94_2 C96_2 -175.3(16) . . . . ?
C91_2 Si2_2 C94_2 C96_2 -55.6(18) . . . . ?
C97_2 Si2_2 C94_2 C96_2 66.0(18) . . . . ?
C4_2 Si2_2 C94_2 C95_2 52.3(15) . . . . ?
C91_2 Si2_2 C94_2 C95_2 172.0(13) . . . . ?
C97_2 Si2_2 C94_2 C95_2 -66.4(15) . . . . ?
C4_2 Si2_2 C91B_2 C92B_2 71(2) . . . . ?
C97B_2 Si2_2 C91B_2 C92B_2 -49(2) . . . . ?
C94B_2 Si2_2 C91B_2 C92B_2 -179(2) . . . . ?
C4_2 Si2_2 C91B_2 C93B_2 -58(2) . . . . ?
C97B_2 Si2_2 C91B_2 C93B_2 -176.8(19) . . . . ?
C94B_2 Si2_2 C91B_2 C93B_2 52(2) . . . . ?
C4_2 Si2_2 C97B_2 C98B_2 44(2) . . . . ?
C91B_2 Si2_2 C97B_2 C98B_2 163(2) . . . . ?
C94B_2 Si2_2 C97B_2 C98B_2 -68(2) . . . . ?
C4_2 Si2_2 C97B_2 C99B_2 175.4(16) . . . . ?
C91B_2 Si2_2 C97B_2 C99B_2 -65(2) . . . . ?
C94B_2 Si2_2 C97B_2 C99B_2 63.7(19) . . . . ?
C2_2 Si1_2 C81B_2 C83B_2 163(3) . . . . ?
C84_2 Si1_2 C81B_2 C83B_2 46(3) . . . . ?
C87_2 Si1_2 C81B_2 C83B_2 -82(3) . . . . ?
C2_2 Si1_2 C81B_2 C82B_2 -55(3) . . . . ?
C84_2 Si1_2 C81B_2 C82B_2 -172(2) . . . . ?
C87_2 Si1_2 C81B_2 C82B_2 60(3) . . . . ?

_refine_diff_density_max         0.476
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.055



# start Validation Reply Form
_vrf_THETM01_pb14_sq             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: We have cut the dataset at a resolution of 1.00  due to 
I/sigma and R(int) criteria. Despite of using a high intensity source 
and long irradiation times this was the best achievable resolution. 
The data to parameter ratio is still acceptable. In order to 
compensate for the lack of information we used local symmetry 
restraints (SHELX SAME command) and rigid bond restraints (SHELX 
RIGU command). 
;
# end Validation Reply Form

#==================================================================
