# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_bo2922
_database_code_depnum_ccdc_archive 'CCDC 1031040'
_audit_update_record             
;
2014-10-25 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H63 N5 O4 S Si'
_chemical_formula_weight         846.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5072(17)
_cell_length_b                   13.890(2)
_cell_length_c                   15.223(2)
_cell_angle_alpha                87.986(7)
_cell_angle_beta                 75.655(5)
_cell_angle_gamma                71.874(5)
_cell_volume                     2432.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    8166
_cell_measurement_theta_min      2.025
_cell_measurement_theta_max      29.127

_exptl_crystal_description       Prism
_exptl_crystal_colour            Black
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             908
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_type   Multi-scans
_exptl_absorpt_correction_T_min  0.9159
_exptl_absorpt_correction_T_max  0.9470
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            31932
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         29.15
_reflns_number_total             12871
_reflns_number_gt                10967
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0561P)²+0.9600P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0025(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12871
_refine_ls_number_parameters     555
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1358
_refine_ls_wR_factor_gt          0.1268
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.63060(3) 0.39542(3) 0.19593(2) 0.02432(9) Uani 1 1 d . . .
Si1 Si 0.92542(5) -0.08576(4) 0.35794(4) 0.03915(13) Uani 1 1 d . . .
O1 O 0.15269(9) 0.56499(8) 0.02145(8) 0.0294(2) Uani 1 1 d . . .
O2 O 0.78411(10) 0.10879(8) 0.20538(8) 0.0310(3) Uani 1 1 d . . .
O3 O 0.82681(12) -0.07495(11) 0.30041(10) 0.0497(4) Uani 1 1 d . . .
N1 N 1.28207(11) 0.31432(10) 0.37993(9) 0.0289(3) Uani 1 1 d . . .
N2 N 0.51332(12) 0.75431(10) 0.37866(10) 0.0348(3) Uani 1 1 d . . .
N3 N 0.38441(14) 0.74887(12) 0.09892(12) 0.0416(4) Uani 1 1 d . . .
N4 N 0.13680(15) 0.91242(12) 0.03356(12) 0.0453(4) Uani 1 1 d . . .
N5 N -0.07951(15) 0.75049(13) -0.03585(14) 0.0527(5) Uani 1 1 d . . .
C1 C 0.73271(12) 0.28784(11) 0.21963(10) 0.0227(3) Uani 1 1 d . . .
C2 C 0.71222(13) 0.20102(11) 0.19236(10) 0.0239(3) Uani 1 1 d . . .
C3 C 0.61787(13) 0.22141(12) 0.15342(10) 0.0254(3) Uani 1 1 d . . .
H3 H 0.5932 0.1705 0.1320 0.030 Uiso 1 1 calc R . .
C4 C 0.56440(12) 0.32461(11) 0.14963(9) 0.0232(3) Uani 1 1 d . . .
C5 C 0.82929(12) 0.28511(11) 0.25479(10) 0.0235(3) Uani 1 1 d . . .
H5 H 0.8840 0.2199 0.2549 0.028 Uiso 1 1 calc R . .
C6 C 0.85365(12) 0.36387(11) 0.28844(10) 0.0234(3) Uani 1 1 d . . .
C7 C 0.96445(12) 0.34995(11) 0.31122(10) 0.0228(3) Uani 1 1 d . . .
C8 C 1.06290(12) 0.26509(11) 0.28011(10) 0.0247(3) Uani 1 1 d . . .
H8 H 1.0581 0.2147 0.2420 0.030 Uiso 1 1 calc R . .
C9 C 1.16599(12) 0.25268(11) 0.30306(10) 0.0255(3) Uani 1 1 d . . .
H9 H 1.2298 0.1935 0.2814 0.031 Uiso 1 1 calc R . .
C10 C 1.17895(12) 0.32592(11) 0.35804(10) 0.0239(3) Uani 1 1 d . . .
C11 C 1.08083(13) 0.41147(12) 0.38886(11) 0.0280(3) Uani 1 1 d . . .
H11 H 1.0857 0.4627 0.4261 0.034 Uiso 1 1 calc R . .
C12 C 0.97785(12) 0.42225(12) 0.36603(10) 0.0266(3) Uani 1 1 d . . .
H12 H 0.9135 0.4809 0.3883 0.032 Uiso 1 1 calc R . .
C13 C 0.76504(12) 0.46584(11) 0.30786(10) 0.0235(3) Uani 1 1 d . . .
C14 C 0.65910(13) 0.47853(11) 0.37114(10) 0.0252(3) Uani 1 1 d . . .
H14 H 0.6438 0.4207 0.3998 0.030 Uiso 1 1 calc R . .
C15 C 0.57579(13) 0.57218(11) 0.39349(10) 0.0262(3) Uani 1 1 d . . .
H15 H 0.5047 0.5772 0.4367 0.031 Uiso 1 1 calc R . .
C16 C 0.59423(13) 0.66051(11) 0.35336(11) 0.0271(3) Uani 1 1 d . . .
C17 C 0.70101(14) 0.64759(12) 0.28895(11) 0.0309(3) Uani 1 1 d . . .
H17 H 0.7164 0.7050 0.2594 0.037 Uiso 1 1 calc R . .
C18 C 0.78364(13) 0.55330(12) 0.26788(11) 0.0293(3) Uani 1 1 d . . .
H18 H 0.8551 0.5478 0.2250 0.035 Uiso 1 1 calc R . .
C19 C 1.29369(14) 0.38904(13) 0.43859(11) 0.0330(4) Uani 1 1 d . . .
H19A H 1.3568 0.3557 0.4685 0.040 Uiso 1 1 calc R . .
H19B H 1.2207 0.4143 0.4866 0.040 Uiso 1 1 calc R . .
C20 C 1.32001(17) 0.47848(15) 0.38813(15) 0.0446(4) Uani 1 1 d . . .
H20A H 1.3957 0.4549 0.3442 0.053 Uiso 1 1 calc R . .
H20B H 1.3216 0.5282 0.4315 0.053 Uiso 1 1 calc R . .
H20C H 1.2597 0.5101 0.3561 0.053 Uiso 1 1 calc R . .
C21 C 1.38805(13) 0.23432(13) 0.33882(11) 0.0314(3) Uani 1 1 d . . .
H21A H 1.4551 0.2596 0.3336 0.038 Uiso 1 1 calc R . .
H21B H 1.3860 0.2175 0.2767 0.038 Uiso 1 1 calc R . .
C22 C 1.4059(2) 0.13888(16) 0.39200(19) 0.0583(6) Uani 1 1 d . . .
H22A H 1.4025 0.1557 0.4548 0.070 Uiso 1 1 calc R . .
H22B H 1.4819 0.0902 0.3643 0.070 Uiso 1 1 calc R . .
H22C H 1.3447 0.1089 0.3913 0.070 Uiso 1 1 calc R . .
C23 C 0.53484(17) 0.84724(13) 0.34277(13) 0.0386(4) Uani 1 1 d . . .
H23A H 0.6176 0.8404 0.3363 0.046 Uiso 1 1 calc R . .
H23B H 0.4875 0.9044 0.3869 0.046 Uiso 1 1 calc R . .
C24 C 0.5066(2) 0.87169(17) 0.25209(16) 0.0600(6) Uani 1 1 d . . .
H24A H 0.5589 0.8189 0.2065 0.072 Uiso 1 1 calc R . .
H24B H 0.5167 0.9374 0.2340 0.072 Uiso 1 1 calc R . .
H24C H 0.4260 0.8747 0.2570 0.072 Uiso 1 1 calc R . .
C25 C 0.39378(14) 0.76414(13) 0.42837(14) 0.0392(4) Uani 1 1 d . . .
H25A H 0.3750 0.7032 0.4142 0.047 Uiso 1 1 calc R . .
H25B H 0.3403 0.8236 0.4070 0.047 Uiso 1 1 calc R . .
C26 C 0.37282(17) 0.77647(15) 0.53010(14) 0.0452(5) Uani 1 1 d . . .
H26A H 0.4252 0.7179 0.5520 0.054 Uiso 1 1 calc R . .
H26B H 0.2921 0.7810 0.5593 0.054 Uiso 1 1 calc R . .
H26C H 0.3875 0.8385 0.5450 0.054 Uiso 1 1 calc R . .
C27 C 0.75591(15) 0.02229(12) 0.18146(13) 0.0340(4) Uani 1 1 d . . .
H27A H 0.7598 0.0201 0.1158 0.041 Uiso 1 1 calc R . .
H27B H 0.6764 0.0256 0.2158 0.041 Uiso 1 1 calc R . .
C28 C 0.84349(17) -0.07025(13) 0.20495(14) 0.0423(4) Uani 1 1 d . . .
H28A H 0.8353 -0.1319 0.1803 0.051 Uiso 1 1 calc R . .
H28B H 0.9229 -0.0679 0.1769 0.051 Uiso 1 1 calc R . .
C29 C 1.0292(3) -0.0172(2) 0.3021(2) 0.0919(11) Uani 1 1 d . . .
H29A H 1.0566 -0.0365 0.2371 0.110 Uiso 1 1 calc R . .
H29B H 1.0955 -0.0352 0.3295 0.110 Uiso 1 1 calc R . .
H29C H 0.9899 0.0561 0.3102 0.110 Uiso 1 1 calc R . .
C30 C 0.8462(3) -0.0282(2) 0.4720(2) 0.0849(9) Uani 1 1 d . . .
H30A H 0.8139 0.0453 0.4681 0.102 Uiso 1 1 calc R . .
H30B H 0.8996 -0.0426 0.5117 0.102 Uiso 1 1 calc R . .
H30C H 0.7830 -0.0567 0.4968 0.102 Uiso 1 1 calc R . .
C31 C 1.00582(16) -0.22312(14) 0.36504(12) 0.0392(4) Uani 1 1 d . . .
C32 C 0.9150(3) -0.27818(18) 0.4003(2) 0.0738(8) Uani 1 1 d . . .
H32A H 0.8633 -0.2679 0.3595 0.089 Uiso 1 1 calc R . .
H32B H 0.8694 -0.2508 0.4613 0.089 Uiso 1 1 calc R . .
H32C H 0.9546 -0.3509 0.4026 0.089 Uiso 1 1 calc R . .
C33 C 1.0802(3) -0.2690(3) 0.27312(19) 0.1190(16) Uani 1 1 d . . .
H33A H 1.1379 -0.2339 0.2506 0.143 Uiso 1 1 calc R . .
H33B H 1.0311 -0.2618 0.2307 0.143 Uiso 1 1 calc R . .
H33C H 1.1200 -0.3411 0.2784 0.143 Uiso 1 1 calc R . .
C34 C 1.0797(2) -0.23639(18) 0.43388(17) 0.0576(6) Uani 1 1 d . . .
H34A H 1.1231 -0.3083 0.4354 0.069 Uiso 1 1 calc R . .
H34B H 1.0291 -0.2119 0.4942 0.069 Uiso 1 1 calc R . .
H34C H 1.1344 -0.1975 0.4160 0.069 Uiso 1 1 calc R . .
C35 C 0.46485(13) 0.37087(12) 0.11548(10) 0.0254(3) Uani 1 1 d . . .
H35 H 0.4270 0.3280 0.0978 0.031 Uiso 1 1 calc R . .
C36 C 0.42032(13) 0.47283(12) 0.10652(10) 0.0261(3) Uani 1 1 d . . .
H36 H 0.4600 0.5144 0.1239 0.031 Uiso 1 1 calc R . .
C37 C 0.23849(13) 0.47636(12) 0.04853(10) 0.0266(3) Uani 1 1 d . . .
C38 C 0.32137(12) 0.52308(12) 0.07405(10) 0.0242(3) Uani 1 1 d . . .
C39 C 0.28203(12) 0.62602(11) 0.06319(10) 0.0244(3) Uani 1 1 d . . .
C40 C 0.17803(12) 0.64976(11) 0.03163(10) 0.0251(3) Uani 1 1 d . . .
C41 C 0.29110(15) 0.40283(12) -0.03375(11) 0.0321(3) Uani 1 1 d . . .
H41A H 0.2300 0.3818 -0.0494 0.039 Uiso 1 1 calc R . .
H41B H 0.3500 0.3432 -0.0198 0.039 Uiso 1 1 calc R . .
H41C H 0.3272 0.4361 -0.0852 0.039 Uiso 1 1 calc R . .
C42 C 0.17103(16) 0.43387(15) 0.12932(12) 0.0377(4) Uani 1 1 d . . .
H42A H 0.1391 0.4842 0.1802 0.045 Uiso 1 1 calc R . .
H42B H 0.2231 0.3720 0.1472 0.045 Uiso 1 1 calc R . .
H42C H 0.1074 0.4180 0.1125 0.045 Uiso 1 1 calc R . .
C43 C 0.33648(13) 0.69645(12) 0.08260(11) 0.0289(3) Uani 1 1 d . . .
C44 C 0.10593(13) 0.74103(12) 0.01314(11) 0.0278(3) Uani 1 1 d . . .
C45 C 0.12543(14) 0.83479(13) 0.02434(11) 0.0314(3) Uani 1 1 d . . .
C46 C 0.00397(14) 0.74506(13) -0.01489(12) 0.0346(4) Uani 1 1 d . . .
O4 O 0.40940(14) 0.12821(14) 0.12879(11) 0.0632(5) Uani 1 1 d . . .
C47 C 0.37640(19) 0.10634(18) -0.01366(15) 0.0536(5) Uani 1 1 d . . .
H47A H 0.3038 0.1506 -0.0254 0.064 Uiso 1 1 calc R . .
H47B H 0.3978 0.0402 -0.0452 0.064 Uiso 1 1 calc R . .
H47C H 0.4382 0.1371 -0.0357 0.064 Uiso 1 1 calc R . .
C48 C 0.36017(15) 0.09274(13) 0.08597(13) 0.0383(4) Uani 1 1 d . . .
C49 C 0.28152(18) 0.03438(15) 0.12966(16) 0.0479(5) Uani 1 1 d . . .
H49A H 0.2709 0.0378 0.1956 0.057 Uiso 1 1 calc R . .
H49B H 0.3156 -0.0365 0.1070 0.057 Uiso 1 1 calc R . .
H49C H 0.2061 0.0633 0.1152 0.057 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.7303(15) . ?
S1 C1 1.7312(15) . ?
Si1 O3 1.6497(15) . ?
Si1 C30 1.840(3) . ?
Si1 C29 1.865(3) . ?
Si1 C31 1.8730(18) . ?
O1 C40 1.3343(18) . ?
O1 C37 1.4827(18) . ?
O2 C2 1.3574(17) . ?
O2 C27 1.4348(19) . ?
O3 C28 1.418(2) . ?
N1 C10 1.3712(18) . ?
N1 C21 1.4507(19) . ?
N1 C19 1.456(2) . ?
N2 C16 1.3754(19) . ?
N2 C23 1.460(2) . ?
N2 C25 1.465(2) . ?
N3 C43 1.144(2) . ?
N4 C45 1.148(2) . ?
N5 C46 1.145(2) . ?
C1 C2 1.404(2) . ?
C1 C5 1.4275(19) . ?
C2 C3 1.3968(19) . ?
C3 C4 1.386(2) . ?
C3 H3 0.9500 . ?
C4 C35 1.4258(19) . ?
C5 C6 1.370(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.4646(19) . ?
C6 C13 1.487(2) . ?
C7 C12 1.402(2) . ?
C7 C8 1.406(2) . ?
C8 C9 1.377(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.411(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.409(2) . ?
C11 C12 1.379(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.396(2) . ?
C13 C18 1.398(2) . ?
C14 C15 1.380(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.409(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.411(2) . ?
C17 C18 1.382(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.518(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.514(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.510(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.512(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.505(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.510(3) . ?
C31 C34 1.532(3) . ?
C31 C32 1.540(3) . ?
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 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.367(2) . ?
C35 H35 0.9500 . ?
C36 C38 1.4158(19) . ?
C36 H36 0.9500 . ?
C37 C38 1.511(2) . ?
C37 C41 1.519(2) . ?
C37 C42 1.522(2) . ?
C38 C39 1.378(2) . ?
C39 C43 1.429(2) . ?
C39 C40 1.4363(19) . ?
C40 C44 1.374(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 C45 1.421(2) . ?
C44 C46 1.427(2) . ?
O4 C48 1.207(2) . ?
C47 C48 1.493(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.484(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 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
C4 S1 C1 92.30(7) . . ?
O3 Si1 C30 106.51(12) . . ?
O3 Si1 C29 110.40(10) . . ?
C30 Si1 C29 109.93(17) . . ?
O3 Si1 C31 109.56(8) . . ?
C30 Si1 C31 110.43(12) . . ?
C29 Si1 C31 109.95(13) . . ?
C40 O1 C37 110.41(11) . . ?
C2 O2 C27 116.33(12) . . ?
C28 O3 Si1 126.73(13) . . ?
C10 N1 C21 122.46(13) . . ?
C10 N1 C19 121.11(12) . . ?
C21 N1 C19 116.09(12) . . ?
C16 N2 C23 121.76(14) . . ?
C16 N2 C25 120.99(14) . . ?
C23 N2 C25 116.20(14) . . ?
C2 C1 C5 123.85(13) . . ?
C2 C1 S1 109.64(10) . . ?
C5 C1 S1 126.34(11) . . ?
O2 C2 C3 127.46(13) . . ?
O2 C2 C1 118.24(13) . . ?
C3 C2 C1 114.29(13) . . ?
C4 C3 C2 112.11(13) . . ?
C4 C3 H3 123.9 . . ?
C2 C3 H3 123.9 . . ?
C3 C4 C35 126.33(14) . . ?
C3 C4 S1 111.65(11) . . ?
C35 C4 S1 121.99(12) . . ?
C6 C5 C1 128.68(13) . . ?
C6 C5 H5 115.7 . . ?
C1 C5 H5 115.7 . . ?
C5 C6 C7 121.69(13) . . ?
C5 C6 C13 120.66(12) . . ?
C7 C6 C13 117.57(12) . . ?
C12 C7 C8 116.05(13) . . ?
C12 C7 C6 121.01(13) . . ?
C8 C7 C6 122.95(13) . . ?
C9 C8 C7 122.16(13) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 C10 121.47(13) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
N1 C10 C11 121.87(13) . . ?
N1 C10 C9 121.54(13) . . ?
C11 C10 C9 116.60(13) . . ?
C12 C11 C10 121.21(14) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C7 122.51(13) . . ?
C11 C12 H12 118.7 . . ?
C7 C12 H12 118.7 . . ?
C14 C13 C18 116.67(14) . . ?
C14 C13 C6 120.26(13) . . ?
C18 C13 C6 123.03(13) . . ?
C15 C14 C13 122.31(14) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C14 C15 C16 121.19(14) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
N2 C16 C15 121.09(14) . . ?
N2 C16 C17 122.37(15) . . ?
C15 C16 C17 116.50(14) . . ?
C18 C17 C16 121.46(15) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C13 121.86(15) . . ?
C17 C18 H18 119.1 . . ?
C13 C18 H18 119.1 . . ?
N1 C19 C20 113.18(14) . . ?
N1 C19 H19A 108.9 . . ?
C20 C19 H19A 108.9 . . ?
N1 C19 H19B 108.9 . . ?
C20 C19 H19B 108.9 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 C22 113.24(16) . . ?
N1 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
N1 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
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 . . ?
N2 C23 C24 113.29(16) . . ?
N2 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
N2 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C26 113.57(15) . . ?
N2 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
N2 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C27 C28 106.98(13) . . ?
O2 C27 H27A 110.3 . . ?
C28 C27 H27A 110.3 . . ?
O2 C27 H27B 110.3 . . ?
C28 C27 H27B 110.3 . . ?
H27A C27 H27B 108.6 . . ?
O3 C28 C27 110.45(16) . . ?
O3 C28 H28A 109.6 . . ?
C27 C28 H28A 109.6 . . ?
O3 C28 H28B 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C34 110.7(2) . . ?
C33 C31 C32 109.5(3) . . ?
C34 C31 C32 107.36(18) . . ?
C33 C31 Si1 111.06(16) . . ?
C34 C31 Si1 110.46(14) . . ?
C32 C31 Si1 107.65(14) . . ?
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 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C4 124.34(14) . . ?
C36 C35 H35 117.8 . . ?
C4 C35 H35 117.8 . . ?
C35 C36 C38 126.87(14) . . ?
C35 C36 H36 116.6 . . ?
C38 C36 H36 116.6 . . ?
O1 C37 C38 102.77(12) . . ?
O1 C37 C41 106.18(12) . . ?
C38 C37 C41 114.86(13) . . ?
O1 C37 C42 106.29(12) . . ?
C38 C37 C42 112.65(13) . . ?
C41 C37 C42 112.94(14) . . ?
C39 C38 C36 124.79(14) . . ?
C39 C38 C37 107.93(12) . . ?
C36 C38 C37 127.25(14) . . ?
C38 C39 C43 124.41(13) . . ?
C38 C39 C40 109.10(13) . . ?
C43 C39 C40 126.48(14) . . ?
O1 C40 C44 119.27(13) . . ?
O1 C40 C39 109.77(12) . . ?
C44 C40 C39 130.96(14) . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 C43 C39 176.62(17) . . ?
C40 C44 C45 122.65(14) . . ?
C40 C44 C46 120.23(15) . . ?
C45 C44 C46 117.07(14) . . ?
N4 C45 C44 177.39(17) . . ?
N5 C46 C44 178.2(2) . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O4 C48 C49 121.74(19) . . ?
O4 C48 C47 120.84(19) . . ?
C49 C48 C47 117.42(17) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 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
C30 Si1 O3 C28 153.34(17) . . . . ?
C29 Si1 O3 C28 34.0(2) . . . . ?
C31 Si1 O3 C28 -87.21(16) . . . . ?
C4 S1 C1 C2 -0.68(11) . . . . ?
C4 S1 C1 C5 174.73(13) . . . . ?
C27 O2 C2 C3 -4.1(2) . . . . ?
C27 O2 C2 C1 176.46(14) . . . . ?
C5 C1 C2 O2 4.3(2) . . . . ?
S1 C1 C2 O2 179.86(11) . . . . ?
C5 C1 C2 C3 -175.22(14) . . . . ?
S1 C1 C2 C3 0.33(17) . . . . ?
O2 C2 C3 C4 -179.16(14) . . . . ?
C1 C2 C3 C4 0.32(19) . . . . ?
C2 C3 C4 C35 -178.83(14) . . . . ?
C2 C3 C4 S1 -0.83(17) . . . . ?
C1 S1 C4 C3 0.87(12) . . . . ?
C1 S1 C4 C35 178.98(13) . . . . ?
C2 C1 C5 C6 -175.52(15) . . . . ?
S1 C1 C5 C6 9.7(2) . . . . ?
C1 C5 C6 C7 -171.99(14) . . . . ?
C1 C5 C6 C13 11.4(2) . . . . ?
C5 C6 C7 C12 -163.67(14) . . . . ?
C13 C6 C7 C12 13.1(2) . . . . ?
C5 C6 C7 C8 16.5(2) . . . . ?
C13 C6 C7 C8 -166.76(14) . . . . ?
C12 C7 C8 C9 0.9(2) . . . . ?
C6 C7 C8 C9 -179.23(14) . . . . ?
C7 C8 C9 C10 -1.2(2) . . . . ?
C21 N1 C10 C11 -171.21(15) . . . . ?
C19 N1 C10 C11 1.8(2) . . . . ?
C21 N1 C10 C9 8.5(2) . . . . ?
C19 N1 C10 C9 -178.42(14) . . . . ?
C8 C9 C10 N1 -179.09(14) . . . . ?
C8 C9 C10 C11 0.7(2) . . . . ?
N1 C10 C11 C12 179.77(15) . . . . ?
C9 C10 C11 C12 0.0(2) . . . . ?
C10 C11 C12 C7 -0.2(2) . . . . ?
C8 C7 C12 C11 -0.3(2) . . . . ?
C6 C7 C12 C11 179.91(15) . . . . ?
C5 C6 C13 C14 60.6(2) . . . . ?
C7 C6 C13 C14 -116.21(15) . . . . ?
C5 C6 C13 C18 -122.02(17) . . . . ?
C7 C6 C13 C18 61.22(19) . . . . ?
C18 C13 C14 C15 0.3(2) . . . . ?
C6 C13 C14 C15 177.89(13) . . . . ?
C13 C14 C15 C16 -0.3(2) . . . . ?
C23 N2 C16 C15 175.33(15) . . . . ?
C25 N2 C16 C15 -16.9(2) . . . . ?
C23 N2 C16 C17 -2.4(2) . . . . ?
C25 N2 C16 C17 165.46(16) . . . . ?
C14 C15 C16 N2 -177.09(14) . . . . ?
C14 C15 C16 C17 0.7(2) . . . . ?
N2 C16 C17 C18 176.64(15) . . . . ?
C15 C16 C17 C18 -1.1(2) . . . . ?
C16 C17 C18 C13 1.2(3) . . . . ?
C14 C13 C18 C17 -0.7(2) . . . . ?
C6 C13 C18 C17 -178.23(14) . . . . ?
C10 N1 C19 C20 -83.96(19) . . . . ?
C21 N1 C19 C20 89.50(17) . . . . ?
C10 N1 C21 C22 -91.6(2) . . . . ?
C19 N1 C21 C22 95.03(19) . . . . ?
C16 N2 C23 C24 84.3(2) . . . . ?
C25 N2 C23 C24 -84.0(2) . . . . ?
C16 N2 C25 C26 95.49(19) . . . . ?
C23 N2 C25 C26 -96.05(19) . . . . ?
C2 O2 C27 C28 -177.75(14) . . . . ?
Si1 O3 C28 C27 -126.14(15) . . . . ?
O2 C27 C28 O3 68.50(18) . . . . ?
O3 Si1 C31 C33 68.4(2) . . . . ?
C30 Si1 C31 C33 -174.6(2) . . . . ?
C29 Si1 C31 C33 -53.1(3) . . . . ?
O3 Si1 C31 C34 -168.38(14) . . . . ?
C30 Si1 C31 C34 -51.4(2) . . . . ?
C29 Si1 C31 C34 70.12(19) . . . . ?
O3 Si1 C31 C32 -51.45(17) . . . . ?
C30 Si1 C31 C32 65.56(19) . . . . ?
C29 Si1 C31 C32 -172.95(18) . . . . ?
C3 C4 C35 C36 -174.68(15) . . . . ?
S1 C4 C35 C36 7.5(2) . . . . ?
C4 C35 C36 C38 -179.29(14) . . . . ?
C40 O1 C37 C38 -1.57(15) . . . . ?
C40 O1 C37 C41 -122.54(13) . . . . ?
C40 O1 C37 C42 116.96(14) . . . . ?
C35 C36 C38 C39 -177.59(15) . . . . ?
C35 C36 C38 C37 4.7(3) . . . . ?
O1 C37 C38 C39 1.02(15) . . . . ?
C41 C37 C38 C39 115.85(14) . . . . ?
C42 C37 C38 C39 -112.95(15) . . . . ?
O1 C37 C38 C36 179.05(14) . . . . ?
C41 C37 C38 C36 -66.1(2) . . . . ?
C42 C37 C38 C36 65.1(2) . . . . ?
C36 C38 C39 C43 0.5(2) . . . . ?
C37 C38 C39 C43 178.61(14) . . . . ?
C36 C38 C39 C40 -178.27(14) . . . . ?
C37 C38 C39 C40 -0.19(17) . . . . ?
C37 O1 C40 C44 -177.66(13) . . . . ?
C37 O1 C40 C39 1.54(16) . . . . ?
C38 C39 C40 O1 -0.84(17) . . . . ?
C43 C39 C40 O1 -179.62(14) . . . . ?
C38 C39 C40 C44 178.23(16) . . . . ?
C43 C39 C40 C44 -0.5(3) . . . . ?
C38 C39 C43 N3 6(3) . . . . ?
C40 C39 C43 N3 -175(3) . . . . ?
O1 C40 C44 C45 178.48(14) . . . . ?
C39 C40 C44 C45 -0.5(3) . . . . ?
O1 C40 C44 C46 1.2(2) . . . . ?
C39 C40 C44 C46 -177.76(16) . . . . ?
C40 C44 C45 N4 -159(4) . . . . ?
C46 C44 C45 N4 18(4) . . . . ?
C40 C44 C46 N5 136(7) . . . . ?
C45 C44 C46 N5 -41(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        29.15
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.049
####################################################################### 
# 
# 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_bo3274
_database_code_depnum_ccdc_archive 'CCDC 1031041'
_audit_update_record             
;
2014-10-25 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H57 N5 O3 S Si'
_chemical_formula_weight         788.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   6.2311(13)
_cell_length_b                   27.413(6)
_cell_length_c                   26.198(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.090(4)
_cell_angle_gamma                90.00
_cell_volume                     4463.4(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    163(2)
_cell_measurement_reflns_used    15966
_cell_measurement_theta_min      2.154
_cell_measurement_theta_max      31.482

_exptl_crystal_description       Prism
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1688
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_type   Multi-scans
_exptl_absorpt_correction_T_min  0.9542
_exptl_absorpt_correction_T_max  0.9774
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      163(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            40815
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         27.50
_reflns_number_total             10221
_reflns_number_gt                8235
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0519P)²+2.6900P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10221
_refine_ls_number_parameters     516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1376
_refine_ls_wR_factor_gt          0.1271
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.20213(8) 0.296021(17) 0.349047(19) 0.02641(12) Uani 1 1 d . . .
Si1 Si -0.75176(9) 0.25277(2) 0.12160(2) 0.02871(14) Uani 1 1 d . . .
O1 O -0.3763(3) 0.50098(5) 0.26083(7) 0.0401(4) Uani 1 1 d . . .
O2 O -0.3056(2) 0.26327(5) 0.26211(6) 0.0315(3) Uani 1 1 d . . .
O3 O -0.5744(2) 0.24839(5) 0.17130(5) 0.0330(3) Uani 1 1 d . . .
N1 N -0.5589(5) 0.61705(8) 0.24815(10) 0.0645(7) Uani 1 1 d . . .
N2 N 0.0492(5) 0.62336(9) 0.34938(11) 0.0748(8) Uani 1 1 d . . .
N3 N 0.2410(4) 0.50257(9) 0.38076(10) 0.0605(7) Uani 1 1 d . . .
N4 N 0.5630(3) 0.39124(7) 0.49352(8) 0.0379(4) Uani 1 1 d . . .
N5 N 1.1584(3) 0.06066(7) 0.42802(8) 0.0417(5) Uani 1 1 d . . .
C1 C -0.3406(3) 0.44780(7) 0.26137(9) 0.0309(4) Uani 1 1 d . . .
C2 C -0.1427(3) 0.44176(7) 0.29824(8) 0.0287(4) Uani 1 1 d . . .
C3 C -0.0803(4) 0.48810(7) 0.31496(9) 0.0336(5) Uani 1 1 d . . .
C4 C -0.2251(4) 0.52325(8) 0.29187(9) 0.0373(5) Uani 1 1 d . . .
C5 C -0.5432(3) 0.42560(8) 0.28083(11) 0.0423(6) Uani 1 1 d . . .
H5A H -0.5553 0.4353 0.3165 0.051 Uiso 1 1 calc R . .
H5B H -0.5355 0.3900 0.2786 0.051 Uiso 1 1 calc R . .
H5C H -0.6694 0.4373 0.2599 0.051 Uiso 1 1 calc R . .
C6 C -0.3044(4) 0.43388(9) 0.20656(9) 0.0396(5) Uani 1 1 d . . .
H6A H -0.4302 0.4433 0.1842 0.048 Uiso 1 1 calc R . .
H6B H -0.2830 0.3985 0.2044 0.048 Uiso 1 1 calc R . .
H6C H -0.1767 0.4508 0.1957 0.048 Uiso 1 1 calc R . .
C7 C -0.2361(4) 0.57326(8) 0.29622(10) 0.0452(6) Uani 1 1 d . . .
C8 C -0.4138(5) 0.59815(8) 0.26996(11) 0.0510(7) Uani 1 1 d . . .
C9 C -0.0779(5) 0.60072(9) 0.32590(11) 0.0537(7) Uani 1 1 d . . .
C10 C 0.0971(4) 0.49774(8) 0.35109(10) 0.0422(6) Uani 1 1 d . . .
C11 C -0.0451(3) 0.39729(7) 0.31320(8) 0.0283(4) Uani 1 1 d . . .
H11 H 0.0775 0.3984 0.3369 0.034 Uiso 1 1 calc R . .
C12 C -0.1154(3) 0.35220(7) 0.29573(8) 0.0267(4) Uani 1 1 d . . .
H12 H -0.2384 0.3521 0.2721 0.032 Uiso 1 1 calc R . .
C13 C -0.0272(3) 0.30645(7) 0.30863(7) 0.0248(4) Uani 1 1 d . . .
C14 C -0.1237(3) 0.26199(7) 0.29295(7) 0.0253(4) Uani 1 1 d . . .
C15 C -0.0154(3) 0.22104(7) 0.31345(7) 0.0258(4) Uani 1 1 d . . .
H15 H -0.0610 0.1885 0.3067 0.031 Uiso 1 1 calc R . .
C16 C 0.1666(3) 0.23301(7) 0.34489(7) 0.0244(4) Uani 1 1 d . . .
C17 C 0.3154(3) 0.19707(7) 0.36632(8) 0.0265(4) Uani 1 1 d . . .
H17 H 0.2855 0.1642 0.3567 0.032 Uiso 1 1 calc R . .
C18 C 0.4949(3) 0.20420(7) 0.39890(7) 0.0245(4) Uani 1 1 d . . .
C19 C 0.5230(3) 0.25107(7) 0.42673(7) 0.0242(4) Uani 1 1 d . . .
C20 C 0.7043(3) 0.28067(7) 0.42264(8) 0.0270(4) Uani 1 1 d . . .
H20 H 0.8200 0.2689 0.4044 0.032 Uiso 1 1 calc R . .
C21 C 0.7193(3) 0.32643(7) 0.44444(8) 0.0287(4) Uani 1 1 d . . .
H21 H 0.8438 0.3456 0.4404 0.034 Uiso 1 1 calc R . .
C22 C 0.5530(3) 0.34534(7) 0.47271(8) 0.0294(4) Uani 1 1 d . . .
C23 C 0.3752(3) 0.31422(8) 0.47915(8) 0.0294(4) Uani 1 1 d . . .
H23 H 0.2635 0.3249 0.4994 0.035 Uiso 1 1 calc R . .
C24 C 0.3617(3) 0.26877(7) 0.45657(7) 0.0264(4) Uani 1 1 d . . .
H24 H 0.2399 0.2489 0.4614 0.032 Uiso 1 1 calc R . .
C25 C 0.3688(4) 0.41671(9) 0.50841(10) 0.0439(6) Uani 1 1 d . . .
H25A H 0.2416 0.4032 0.4884 0.053 Uiso 1 1 calc R . .
H25B H 0.3800 0.4517 0.4996 0.053 Uiso 1 1 calc R . .
C26 C 0.3350(5) 0.41219(10) 0.56450(11) 0.0554(7) Uani 1 1 d . . .
H26A H 0.3084 0.3780 0.5728 0.066 Uiso 1 1 calc R . .
H26B H 0.2109 0.4320 0.5726 0.066 Uiso 1 1 calc R . .
H26C H 0.4636 0.4237 0.5846 0.066 Uiso 1 1 calc R . .
C27 C 0.7585(4) 0.42050(9) 0.49524(10) 0.0455(6) Uani 1 1 d . . .
H27A H 0.8841 0.3986 0.5010 0.055 Uiso 1 1 calc R . .
H27B H 0.7584 0.4430 0.5248 0.055 Uiso 1 1 calc R . .
C28 C 0.7846(5) 0.45009(10) 0.44716(12) 0.0598(8) Uani 1 1 d . . .
H28A H 0.7949 0.4280 0.4180 0.072 Uiso 1 1 calc R . .
H28B H 0.9159 0.4698 0.4516 0.072 Uiso 1 1 calc R . .
H28C H 0.6600 0.4716 0.4408 0.072 Uiso 1 1 calc R . .
C29 C 0.6618(3) 0.16618(7) 0.40665(8) 0.0255(4) Uani 1 1 d . . .
C30 C 0.6803(3) 0.12709(7) 0.37246(8) 0.0296(4) Uani 1 1 d . . .
H30 H 0.5790 0.1244 0.3437 0.036 Uiso 1 1 calc R . .
C31 C 0.8408(3) 0.09251(7) 0.37930(9) 0.0326(5) Uani 1 1 d . . .
H31 H 0.8470 0.0667 0.3553 0.039 Uiso 1 1 calc R . .
C32 C 0.9958(3) 0.09464(7) 0.42118(9) 0.0319(5) Uani 1 1 d . . .
C33 C 0.9789(3) 0.13397(8) 0.45538(8) 0.0329(5) Uani 1 1 d . . .
H33 H 1.0803 0.1369 0.4840 0.039 Uiso 1 1 calc R . .
C34 C 0.8171(3) 0.16831(7) 0.44787(8) 0.0300(4) Uani 1 1 d . . .
H34 H 0.8112 0.1944 0.4716 0.036 Uiso 1 1 calc R . .
C35 C 1.3287(4) 0.06548(9) 0.46876(10) 0.0448(6) Uani 1 1 d . . .
H35A H 1.3645 0.1004 0.4735 0.054 Uiso 1 1 calc R . .
H35B H 1.4591 0.0486 0.4584 0.054 Uiso 1 1 calc R . .
C36 C 1.2676(5) 0.04445(10) 0.51963(12) 0.0574(7) Uani 1 1 d . . .
H36A H 1.1427 0.0620 0.5310 0.069 Uiso 1 1 calc R . .
H36B H 1.3889 0.0480 0.5453 0.069 Uiso 1 1 calc R . .
H36C H 1.2317 0.0098 0.5153 0.069 Uiso 1 1 calc R . .
C37 C 1.1592(4) 0.01586(8) 0.39826(11) 0.0454(6) Uani 1 1 d . . .
H37A H 1.0090 0.0070 0.3872 0.055 Uiso 1 1 calc R . .
H37B H 1.2202 -0.0107 0.4204 0.055 Uiso 1 1 calc R . .
C38 C 1.2884(4) 0.01988(11) 0.35109(13) 0.0640(9) Uani 1 1 d . . .
H38A H 1.2253 0.0452 0.3283 0.077 Uiso 1 1 calc R . .
H38B H 1.2853 -0.0115 0.3331 0.077 Uiso 1 1 calc R . .
H38C H 1.4377 0.0285 0.3617 0.077 Uiso 1 1 calc R . .
C39 C -0.4075(3) 0.21710(7) 0.24920(8) 0.0288(4) Uani 1 1 d . . .
H39A H -0.4337 0.1988 0.2807 0.035 Uiso 1 1 calc R . .
H39B H -0.3139 0.1972 0.2284 0.035 Uiso 1 1 calc R . .
C40 C -0.6165(3) 0.22785(8) 0.21937(8) 0.0307(4) Uani 1 1 d . . .
H40A H -0.7006 0.1974 0.2141 0.037 Uiso 1 1 calc R . .
H40B H -0.7020 0.2510 0.2387 0.037 Uiso 1 1 calc R . .
C41 C -0.6115(4) 0.23251(9) 0.06522(9) 0.0403(5) Uani 1 1 d . . .
H41A H -0.4826 0.2525 0.0622 0.048 Uiso 1 1 calc R . .
H41B H -0.7079 0.2361 0.0342 0.048 Uiso 1 1 calc R . .
H41C H -0.5698 0.1982 0.0695 0.048 Uiso 1 1 calc R . .
C42 C -0.9916(4) 0.21389(10) 0.13045(11) 0.0491(6) Uani 1 1 d . . .
H42A H -0.9447 0.1806 0.1393 0.059 Uiso 1 1 calc R . .
H42B H -1.0844 0.2133 0.0986 0.059 Uiso 1 1 calc R . .
H42C H -1.0717 0.2273 0.1581 0.059 Uiso 1 1 calc R . .
C43 C -0.8330(4) 0.31915(9) 0.11573(9) 0.0402(5) Uani 1 1 d . . .
C44 C -0.6393(5) 0.35045(10) 0.10317(11) 0.0552(7) Uani 1 1 d . . .
H44A H -0.5920 0.3409 0.0697 0.066 Uiso 1 1 calc R . .
H44B H -0.5214 0.3455 0.1295 0.066 Uiso 1 1 calc R . .
H44C H -0.6808 0.3849 0.1023 0.066 Uiso 1 1 calc R . .
C45 C -0.9088(6) 0.33667(11) 0.16716(13) 0.0758(10) Uani 1 1 d . . .
H45A H -0.9505 0.3711 0.1644 0.091 Uiso 1 1 calc R . .
H45B H -0.7915 0.3329 0.1939 0.091 Uiso 1 1 calc R . .
H45C H -1.0326 0.3172 0.1760 0.091 Uiso 1 1 calc R . .
C46 C -1.0146(5) 0.32619(11) 0.07370(13) 0.0623(8) Uani 1 1 d . . .
H46A H -1.0529 0.3608 0.0712 0.075 Uiso 1 1 calc R . .
H46B H -1.1407 0.3072 0.0821 0.075 Uiso 1 1 calc R . .
H46C H -0.9663 0.3150 0.0409 0.075 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C13 1.740(2) . ?
S1 C16 1.744(2) . ?
Si1 O3 1.6508(15) . ?
Si1 C41 1.854(2) . ?
Si1 C42 1.863(2) . ?
Si1 C43 1.892(2) . ?
O1 C4 1.346(3) . ?
O1 C1 1.475(2) . ?
O2 C14 1.344(2) . ?
O2 C39 1.445(2) . ?
O3 C40 1.421(2) . ?
N1 C8 1.157(4) . ?
N2 C9 1.149(4) . ?
N3 C10 1.152(3) . ?
N4 C22 1.371(3) . ?
N4 C27 1.457(3) . ?
N4 C25 1.474(3) . ?
N5 C32 1.378(3) . ?
N5 C37 1.455(3) . ?
N5 C35 1.457(3) . ?
C1 C6 1.518(3) . ?
C1 C2 1.520(3) . ?
C1 C5 1.522(3) . ?
C2 C3 1.390(3) . ?
C2 C11 1.406(3) . ?
C3 C4 1.425(3) . ?
C3 C10 1.427(3) . ?
C4 C7 1.378(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.426(4) . ?
C7 C8 1.434(4) . ?
C11 C12 1.379(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.401(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.408(3) . ?
C14 C15 1.397(3) . ?
C15 C16 1.392(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.439(3) . ?
C17 C18 1.372(3) . ?
C17 H17 0.9500 . ?
C18 C29 1.476(3) . ?
C18 C19 1.481(3) . ?
C19 C20 1.401(3) . ?
C19 C24 1.403(3) . ?
C20 C21 1.379(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.415(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.418(3) . ?
C23 C24 1.379(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.504(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.517(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.399(3) . ?
C29 C30 1.407(3) . ?
C30 C31 1.380(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.410(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.411(3) . ?
C33 C34 1.383(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.525(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.526(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.499(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C46 1.534(4) . ?
C43 C44 1.536(4) . ?
C43 C45 1.536(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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
C13 S1 C16 91.70(9) . . ?
O3 Si1 C41 106.22(10) . . ?
O3 Si1 C42 110.97(10) . . ?
C41 Si1 C42 110.82(13) . . ?
O3 Si1 C43 107.12(10) . . ?
C41 Si1 C43 111.22(11) . . ?
C42 Si1 C43 110.36(12) . . ?
C4 O1 C1 110.11(16) . . ?
C14 O2 C39 117.07(15) . . ?
C40 O3 Si1 124.92(13) . . ?
C22 N4 C27 122.14(18) . . ?
C22 N4 C25 121.68(18) . . ?
C27 N4 C25 115.57(18) . . ?
C32 N5 C37 122.09(19) . . ?
C32 N5 C35 121.64(19) . . ?
C37 N5 C35 116.03(18) . . ?
O1 C1 C6 105.77(17) . . ?
O1 C1 C2 103.22(16) . . ?
C6 C1 C2 113.91(18) . . ?
O1 C1 C5 105.68(17) . . ?
C6 C1 C5 113.5(2) . . ?
C2 C1 C5 113.48(19) . . ?
C3 C2 C11 126.8(2) . . ?
C3 C2 C1 107.27(18) . . ?
C11 C2 C1 125.92(18) . . ?
C2 C3 C4 109.25(19) . . ?
C2 C3 C10 124.3(2) . . ?
C4 C3 C10 126.4(2) . . ?
O1 C4 C7 117.7(2) . . ?
O1 C4 C3 110.15(18) . . ?
C7 C4 C3 132.2(2) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 C9 122.3(2) . . ?
C4 C7 C8 118.4(2) . . ?
C9 C7 C8 119.4(2) . . ?
N1 C8 C7 178.1(3) . . ?
N2 C9 C7 179.1(3) . . ?
N3 C10 C3 175.9(3) . . ?
C12 C11 C2 124.34(19) . . ?
C12 C11 H11 117.8 . . ?
C2 C11 H11 117.8 . . ?
C11 C12 C13 127.77(19) . . ?
C11 C12 H12 116.1 . . ?
C13 C12 H12 116.1 . . ?
C12 C13 C14 123.54(18) . . ?
C12 C13 S1 125.80(15) . . ?
C14 C13 S1 110.52(14) . . ?
O2 C14 C15 127.99(18) . . ?
O2 C14 C13 118.49(17) . . ?
C15 C14 C13 113.49(17) . . ?
C16 C15 C14 112.88(17) . . ?
C16 C15 H15 123.6 . . ?
C14 C15 H15 123.6 . . ?
C15 C16 C17 122.97(17) . . ?
C15 C16 S1 111.41(14) . . ?
C17 C16 S1 125.32(15) . . ?
C18 C17 C16 128.27(18) . . ?
C18 C17 H17 115.9 . . ?
C16 C17 H17 115.9 . . ?
C17 C18 C29 121.35(18) . . ?
C17 C18 C19 119.48(17) . . ?
C29 C18 C19 119.17(17) . . ?
C20 C19 C24 117.11(18) . . ?
C20 C19 C18 122.14(17) . . ?
C24 C19 C18 120.67(17) . . ?
C21 C20 C19 121.76(18) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 121.32(19) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
N4 C22 C21 122.02(19) . . ?
N4 C22 C23 121.25(19) . . ?
C21 C22 C23 116.72(18) . . ?
C24 C23 C22 121.11(18) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C19 121.82(18) . . ?
C23 C24 H24 119.1 . . ?
C19 C24 H24 119.1 . . ?
N4 C25 C26 113.2(2) . . ?
N4 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
N4 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 C28 114.1(2) . . ?
N4 C27 H27A 108.7 . . ?
C28 C27 H27A 108.7 . . ?
N4 C27 H27B 108.7 . . ?
C28 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
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 . . ?
C34 C29 C30 116.10(18) . . ?
C34 C29 C18 121.23(18) . . ?
C30 C29 C18 122.62(18) . . ?
C31 C30 C29 122.12(19) . . ?
C31 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C30 C31 C32 121.49(19) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
N5 C32 C31 121.97(19) . . ?
N5 C32 C33 121.4(2) . . ?
C31 C32 C33 116.60(18) . . ?
C34 C33 C32 121.1(2) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C29 122.57(19) . . ?
C33 C34 H34 118.7 . . ?
C29 C34 H34 118.7 . . ?
N5 C35 C36 113.0(2) . . ?
N5 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
N5 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 C38 113.3(2) . . ?
N5 C37 H37A 108.9 . . ?
C38 C37 H37A 108.9 . . ?
N5 C37 H37B 108.9 . . ?
C38 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
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 . . ?
O2 C39 C40 107.49(16) . . ?
O2 C39 H39A 110.2 . . ?
C40 C39 H39A 110.2 . . ?
O2 C39 H39B 110.2 . . ?
C40 C39 H39B 110.2 . . ?
H39A C39 H39B 108.5 . . ?
O3 C40 C39 109.37(17) . . ?
O3 C40 H40A 109.8 . . ?
C39 C40 H40A 109.8 . . ?
O3 C40 H40B 109.8 . . ?
C39 C40 H40B 109.8 . . ?
H40A C40 H40B 108.2 . . ?
Si1 C41 H41A 109.5 . . ?
Si1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si1 C42 H42A 109.5 . . ?
Si1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C46 C43 C44 109.1(2) . . ?
C46 C43 C45 109.5(2) . . ?
C44 C43 C45 108.0(2) . . ?
C46 C43 Si1 111.03(18) . . ?
C44 C43 Si1 110.18(17) . . ?
C45 C43 Si1 109.05(18) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
C41 Si1 O3 C40 -134.79(17) . . . . ?
C42 Si1 O3 C40 -14.3(2) . . . . ?
C43 Si1 O3 C40 106.26(18) . . . . ?
C4 O1 C1 C6 -119.7(2) . . . . ?
C4 O1 C1 C2 0.3(2) . . . . ?
C4 O1 C1 C5 119.7(2) . . . . ?
O1 C1 C2 C3 -0.5(2) . . . . ?
C6 C1 C2 C3 113.7(2) . . . . ?
C5 C1 C2 C3 -114.4(2) . . . . ?
O1 C1 C2 C11 178.27(19) . . . . ?
C6 C1 C2 C11 -67.6(3) . . . . ?
C5 C1 C2 C11 64.4(3) . . . . ?
C11 C2 C3 C4 -178.2(2) . . . . ?
C1 C2 C3 C4 0.6(2) . . . . ?
C11 C2 C3 C10 -0.3(4) . . . . ?
C1 C2 C3 C10 178.5(2) . . . . ?
C1 O1 C4 C7 -179.4(2) . . . . ?
C1 O1 C4 C3 0.1(2) . . . . ?
C2 C3 C4 O1 -0.4(3) . . . . ?
C10 C3 C4 O1 -178.2(2) . . . . ?
C2 C3 C4 C7 178.9(3) . . . . ?
C10 C3 C4 C7 1.1(4) . . . . ?
O1 C4 C7 C9 -176.7(2) . . . . ?
C3 C4 C7 C9 4.0(4) . . . . ?
O1 C4 C7 C8 3.6(3) . . . . ?
C3 C4 C7 C8 -175.8(2) . . . . ?
C4 C7 C8 N1 -7(10) . . . . ?
C9 C7 C8 N1 173(100) . . . . ?
C4 C7 C9 N2 147(24) . . . . ?
C8 C7 C9 N2 -33(24) . . . . ?
C2 C3 C10 N3 -9(4) . . . . ?
C4 C3 C10 N3 168(4) . . . . ?
C3 C2 C11 C12 179.3(2) . . . . ?
C1 C2 C11 C12 0.7(3) . . . . ?
C2 C11 C12 C13 179.8(2) . . . . ?
C11 C12 C13 C14 173.0(2) . . . . ?
C11 C12 C13 S1 -2.3(3) . . . . ?
C16 S1 C13 C12 175.57(18) . . . . ?
C16 S1 C13 C14 -0.24(15) . . . . ?
C39 O2 C14 C15 1.9(3) . . . . ?
C39 O2 C14 C13 -176.42(17) . . . . ?
C12 C13 C14 O2 3.0(3) . . . . ?
S1 C13 C14 O2 178.92(14) . . . . ?
C12 C13 C14 C15 -175.53(19) . . . . ?
S1 C13 C14 C15 0.4(2) . . . . ?
O2 C14 C15 C16 -178.73(19) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
C14 C15 C16 C17 -173.81(18) . . . . ?
C14 C15 C16 S1 0.2(2) . . . . ?
C13 S1 C16 C15 0.04(16) . . . . ?
C13 S1 C16 C17 173.86(18) . . . . ?
C15 C16 C17 C18 -177.7(2) . . . . ?
S1 C16 C17 C18 9.2(3) . . . . ?
C16 C17 C18 C29 -163.48(19) . . . . ?
C16 C17 C18 C19 16.2(3) . . . . ?
C17 C18 C19 C20 -122.8(2) . . . . ?
C29 C18 C19 C20 56.9(3) . . . . ?
C17 C18 C19 C24 54.0(3) . . . . ?
C29 C18 C19 C24 -126.3(2) . . . . ?
C24 C19 C20 C21 -3.6(3) . . . . ?
C18 C19 C20 C21 173.30(18) . . . . ?
C19 C20 C21 C22 1.0(3) . . . . ?
C27 N4 C22 C21 -10.2(3) . . . . ?
C25 N4 C22 C21 160.5(2) . . . . ?
C27 N4 C22 C23 169.0(2) . . . . ?
C25 N4 C22 C23 -20.3(3) . . . . ?
C20 C21 C22 N4 -178.3(2) . . . . ?
C20 C21 C22 C23 2.5(3) . . . . ?
N4 C22 C23 C24 177.5(2) . . . . ?
C21 C22 C23 C24 -3.2(3) . . . . ?
C22 C23 C24 C19 0.6(3) . . . . ?
C20 C19 C24 C23 2.8(3) . . . . ?
C18 C19 C24 C23 -174.13(18) . . . . ?
C22 N4 C25 C26 97.4(3) . . . . ?
C27 N4 C25 C26 -91.4(3) . . . . ?
C22 N4 C27 C28 86.1(3) . . . . ?
C25 N4 C27 C28 -85.1(3) . . . . ?
C17 C18 C29 C34 -164.88(19) . . . . ?
C19 C18 C29 C34 15.4(3) . . . . ?
C17 C18 C29 C30 17.8(3) . . . . ?
C19 C18 C29 C30 -161.94(19) . . . . ?
C34 C29 C30 C31 0.6(3) . . . . ?
C18 C29 C30 C31 178.08(19) . . . . ?
C29 C30 C31 C32 -0.1(3) . . . . ?
C37 N5 C32 C31 -11.3(4) . . . . ?
C35 N5 C32 C31 174.5(2) . . . . ?
C37 N5 C32 C33 170.0(2) . . . . ?
C35 N5 C32 C33 -4.2(4) . . . . ?
C30 C31 C32 N5 -179.1(2) . . . . ?
C30 C31 C32 C33 -0.4(3) . . . . ?
N5 C32 C33 C34 179.1(2) . . . . ?
C31 C32 C33 C34 0.3(3) . . . . ?
C32 C33 C34 C29 0.3(3) . . . . ?
C30 C29 C34 C33 -0.7(3) . . . . ?
C18 C29 C34 C33 -178.21(19) . . . . ?
C32 N5 C35 C36 85.3(3) . . . . ?
C37 N5 C35 C36 -89.2(3) . . . . ?
C32 N5 C37 C38 94.5(3) . . . . ?
C35 N5 C37 C38 -91.0(3) . . . . ?
C14 O2 C39 C40 174.28(17) . . . . ?
Si1 O3 C40 C39 163.88(14) . . . . ?
O2 C39 C40 O3 67.5(2) . . . . ?
O3 Si1 C43 C46 -174.39(17) . . . . ?
C41 Si1 C43 C46 69.9(2) . . . . ?
C42 Si1 C43 C46 -53.5(2) . . . . ?
O3 Si1 C43 C44 64.65(19) . . . . ?
C41 Si1 C43 C44 -51.0(2) . . . . ?
C42 Si1 C43 C44 -174.43(18) . . . . ?
O3 Si1 C43 C45 -53.7(2) . . . . ?
C41 Si1 C43 C45 -169.4(2) . . . . ?
C42 Si1 C43 C45 67.2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.047
