# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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#######################################################################

data_20094z_a
_database_code_depnum_ccdc_archive 'CCDC 2302618'
loop_
_audit_author_name
_audit_author_address
'Victor G. Young Jr.'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2023-10-21 deposited with the CCDC.	2024-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            20094z
_chemical_melting_point          491-493
_chemical_formula_moiety         'C26 H26 O5 Si'
_chemical_formula_sum            'C26 H26 O5 Si'
_chemical_formula_weight         446.56

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   9.4544(5)
_cell_length_b                   10.9663(7)
_cell_length_c                   21.7055(13)
_cell_angle_alpha                90
_cell_angle_beta                 102.485(2)
_cell_angle_gamma                90
_cell_volume                     2197.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    2724
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      30.43

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   0.6783
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.143
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6783
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS-2016/2, Sheldrick'
_exptl_absorpt_special_details   ?
_exptl_special_details           'Bhavani Shankar Chinta / Prof. Tom Hoye'
_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-focus
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24604
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.206
_diffrn_reflns_theta_max         30.661
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6722
_reflns_number_gt                5374
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0581P)²+0.8862P] 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         6722
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1173
_refine_ls_wR_factor_gt          0.1070
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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 0.34299(4) 0.13295(3) 0.27159(2) 0.01739(9) Uani 1 1 d . . . . .
O1 O 0.87654(11) 0.57624(10) 0.44642(5) 0.0291(2) Uani 1 1 d . . . . .
C1 C 0.86091(13) 0.46729(13) 0.43594(6) 0.0205(2) Uani 1 1 d . . . . .
O2 O 0.83974(10) 0.08482(10) 0.39686(5) 0.0274(2) Uani 1 1 d . . . . .
C2 C 0.90644(15) 0.41063(15) 0.38147(7) 0.0261(3) Uani 1 1 d . . . . .
H2 H 0.927376 0.462824 0.349665 0.031 Uiso 1 1 calc R U . . .
O3 O 0.18062(10) 0.37981(9) 0.28885(5) 0.0240(2) Uani 1 1 d . . . . .
C3 C 0.91985(15) 0.29070(15) 0.37434(7) 0.0271(3) Uani 1 1 d . . . . .
H3 H 0.939187 0.262118 0.335666 0.033 Uiso 1 1 calc R U . . .
C4 C 0.90623(14) 0.19776(13) 0.42382(6) 0.0226(3) Uani 1 1 d . . . . .
O4 O 0.18642(9) 0.84713(9) 0.37904(5) 0.02090(19) Uani 1 1 d . . . . .
C5 C 0.69720(14) 0.08496(13) 0.35609(7) 0.0240(3) Uani 1 1 d . . . . .
H5A H 0.654372 0.002637 0.356354 0.029 Uiso 1 1 calc R U . . .
H5AB H 0.706322 0.102668 0.312395 0.029 Uiso 1 1 calc R U . . .
O5 O 0.44755(10) 0.85983(9) 0.44484(5) 0.0221(2) Uani 1 1 d . . . . .
C6 C 0.59538(13) 0.17771(12) 0.37540(6) 0.0181(2) Uani 1 1 d . . . . .
C7 C 0.45887(13) 0.22198(12) 0.33998(6) 0.0168(2) Uani 1 1 d . . . . .
C9 C 0.28401(13) 0.41149(12) 0.32942(5) 0.0164(2) Uani 1 1 d . . . . .
C8 C 0.41649(12) 0.33701(11) 0.35856(5) 0.0153(2) Uani 1 1 d . . . . .
C10 C 0.30660(12) 0.53450(11) 0.35858(5) 0.0159(2) Uani 1 1 d . . . . .
C11 C 0.21668(13) 0.63659(12) 0.34861(6) 0.0172(2) Uani 1 1 d . . . . .
H11 H 0.124515 0.633373 0.320523 0.021 Uiso 1 1 calc R U . . .
C12 C 0.26553(13) 0.74307(11) 0.38085(6) 0.0169(2) Uani 1 1 d . . . . .
C13 C 0.40712(13) 0.74861(11) 0.41983(6) 0.0164(2) Uani 1 1 d . . . . .
C14 C 0.49373(12) 0.64462(11) 0.43099(6) 0.0160(2) Uani 1 1 d . . . . .
H14 H 0.586621 0.647083 0.458537 0.019 Uiso 1 1 calc R U . . .
C15 C 0.44049(12) 0.53764(11) 0.40076(5) 0.0152(2) Uani 1 1 d . . . . .
C16 C 0.50505(12) 0.41559(11) 0.40373(5) 0.0151(2) Uani 1 1 d . . . . .
C17 C 0.62855(12) 0.36424(11) 0.43911(5) 0.0156(2) Uani 1 1 d . . . . .
C18 C 0.65946(13) 0.24389(12) 0.42728(6) 0.0168(2) Uani 1 1 d . . . . .
C19 C 0.80993(13) 0.24524(12) 0.46651(6) 0.0178(2) Uani 1 1 d . . . . .
H19 H 0.820139 0.197657 0.506533 0.021 Uiso 1 1 calc R U . . .
C20 C 0.78633(13) 0.38679(12) 0.47563(6) 0.0169(2) Uani 1 1 d . . . . .
H20 H 0.796453 0.413682 0.520399 0.020 Uiso 1 1 calc R U . . .
C21 C 1.05646(15) 0.16096(15) 0.46003(8) 0.0312(3) Uani 1 1 d . . . . .
H21A H 1.105509 0.232068 0.482332 0.047 Uiso 1 1 calc R U . . .
H21B H 1.112896 0.129939 0.430457 0.047 Uiso 1 1 calc R U . . .
H21C H 1.047740 0.097182 0.490612 0.047 Uiso 1 1 calc R U . . .
C22 C 0.33320(15) 0.21744(14) 0.19639(6) 0.0246(3) Uani 1 1 d . . . . .
H22A H 0.273113 0.171770 0.161522 0.037 Uiso 1 1 calc R U . . .
H22B H 0.430964 0.227008 0.188663 0.037 Uiso 1 1 calc R U . . .
H22C H 0.290381 0.298017 0.199394 0.037 Uiso 1 1 calc R U . . .
C23 C 0.42246(16) -0.02010(14) 0.26345(7) 0.0289(3) Uani 1 1 d . . . . .
H23A H 0.357628 -0.066170 0.230209 0.043 Uiso 1 1 calc R U . . .
H23B H 0.434614 -0.064249 0.303512 0.043 Uiso 1 1 calc R U . . .
H23C H 0.516957 -0.010410 0.252361 0.043 Uiso 1 1 calc R U . . .
C24 C 0.16089(15) 0.10010(13) 0.28771(7) 0.0236(3) Uani 1 1 d . . . . .
H24A H 0.113296 0.036356 0.258902 0.035 Uiso 1 1 calc R U . . .
H24B H 0.101869 0.174361 0.281297 0.035 Uiso 1 1 calc R U . . .
H24C H 0.171805 0.072316 0.331395 0.035 Uiso 1 1 calc R U . . .
C25 C 0.03376(14) 0.83605(14) 0.35258(7) 0.0272(3) Uani 1 1 d . . . . .
H25A H -0.015948 0.910245 0.361552 0.041 Uiso 1 1 calc R U . . .
H25B H -0.004959 0.765639 0.371335 0.041 Uiso 1 1 calc R U . . .
H25C H 0.018177 0.824712 0.306817 0.041 Uiso 1 1 calc R U . . .
C26 C 0.59385(14) 0.87013(13) 0.48052(8) 0.0269(3) Uani 1 1 d . . . . .
H26A H 0.614842 0.955538 0.492346 0.040 Uiso 1 1 calc R U . . .
H26B H 0.660779 0.841747 0.454848 0.040 Uiso 1 1 calc R U . . .
H26C H 0.605749 0.820144 0.518726 0.040 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 C22 1.8617(14) . ?
Si1 C23 1.8628(15) . ?
Si1 C24 1.8646(14) . ?
Si1 C7 1.9115(13) . ?
O1 C1 1.2192(17) . ?
C1 C2 1.480(2) . ?
C1 C20 1.5105(18) . ?
O2 C5 1.4434(15) . ?
O2 C4 1.4534(17) . ?
C2 C3 1.334(2) . ?
C2 H2 0.9500 . ?
O3 C9 1.2164(15) . ?
C3 C4 1.506(2) . ?
C3 H3 0.9500 . ?
C4 C21 1.5216(18) . ?
C4 C19 1.5243(18) . ?
O4 C12 1.3603(14) . ?
O4 C25 1.4385(15) . ?
C5 C6 1.5202(17) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
O5 C13 1.3559(15) . ?
O5 C26 1.4362(15) . ?
C6 C18 1.3664(17) . ?
C6 C7 1.4365(16) . ?
C7 C8 1.4086(17) . ?
C9 C10 1.4858(17) . ?
C9 C8 1.5145(16) . ?
C8 C16 1.4319(16) . ?
C10 C15 1.3930(15) . ?
C10 C11 1.3941(17) . ?
C11 C12 1.3880(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.4220(16) . ?
C13 C14 1.3943(17) . ?
C14 C15 1.3847(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.4666(16) . ?
C16 C17 1.3720(16) . ?
C17 C18 1.3876(17) . ?
C17 C20 1.5503(16) . ?
C18 C19 1.4918(16) . ?
C19 C20 1.5867(18) . ?
C19 H19 1.0000 . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
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 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 Si1 C23 108.06(7) . . ?
C22 Si1 C24 112.82(6) . . ?
C23 Si1 C24 104.56(7) . . ?
C22 Si1 C7 109.77(6) . . ?
C23 Si1 C7 111.01(6) . . ?
C24 Si1 C7 110.51(6) . . ?
O1 C1 C2 121.07(13) . . ?
O1 C1 C20 121.27(13) . . ?
C2 C1 C20 117.56(12) . . ?
C5 O2 C4 120.74(10) . . ?
C3 C2 C1 123.94(13) . . ?
C3 C2 H2 118.0 . . ?
C1 C2 H2 118.0 . . ?
C2 C3 C4 124.03(13) . . ?
C2 C3 H3 118.0 . . ?
C4 C3 H3 118.0 . . ?
O2 C4 C3 112.69(11) . . ?
O2 C4 C21 104.84(11) . . ?
C3 C4 C21 109.49(12) . . ?
O2 C4 C19 105.82(11) . . ?
C3 C4 C19 110.90(11) . . ?
C21 C4 C19 112.96(11) . . ?
C12 O4 C25 116.01(10) . . ?
O2 C5 C6 113.25(10) . . ?
O2 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
O2 C5 H5AB 108.9 . . ?
C6 C5 H5AB 108.9 . . ?
H5A C5 H5AB 107.7 . . ?
C13 O5 C26 116.23(10) . . ?
C18 C6 C7 116.65(11) . . ?
C18 C6 C5 112.84(11) . . ?
C7 C6 C5 128.89(11) . . ?
C8 C7 C6 115.32(11) . . ?
C8 C7 Si1 121.94(9) . . ?
C6 C7 Si1 122.74(9) . . ?
O3 C9 C10 125.93(11) . . ?
O3 C9 C8 127.65(12) . . ?
C10 C9 C8 106.38(10) . . ?
C7 C8 C16 125.07(11) . . ?
C7 C8 C9 128.63(11) . . ?
C16 C8 C9 105.65(10) . . ?
C15 C10 C11 121.28(11) . . ?
C15 C10 C9 109.20(10) . . ?
C11 C10 C9 129.51(11) . . ?
C12 C11 C10 118.17(11) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
O4 C12 C11 124.77(11) . . ?
O4 C12 C13 114.98(11) . . ?
C11 C12 C13 120.25(11) . . ?
O5 C13 C14 124.20(11) . . ?
O5 C13 C12 115.11(10) . . ?
C14 C13 C12 120.69(11) . . ?
C15 C14 C13 118.10(11) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C14 C15 C10 121.19(11) . . ?
C14 C15 C16 130.32(10) . . ?
C10 C15 C16 108.47(10) . . ?
C17 C16 C8 115.92(11) . . ?
C17 C16 C15 134.02(11) . . ?
C8 C16 C15 110.05(10) . . ?
C16 C17 C18 118.33(11) . . ?
C16 C17 C20 146.00(12) . . ?
C18 C17 C20 91.63(9) . . ?
C6 C18 C17 125.74(11) . . ?
C6 C18 C19 132.37(11) . . ?
C17 C18 C19 95.62(10) . . ?
C18 C19 C4 105.71(10) . . ?
C18 C19 C20 86.47(9) . . ?
C4 C19 C20 121.91(11) . . ?
C18 C19 H19 113.1 . . ?
C4 C19 H19 113.1 . . ?
C20 C19 H19 113.1 . . ?
C1 C20 C17 108.53(10) . . ?
C1 C20 C19 113.89(10) . . ?
C17 C20 C19 85.75(9) . . ?
C1 C20 H20 115.0 . . ?
C17 C20 H20 115.0 . . ?
C19 C20 H20 115.0 . . ?
C4 C21 H21A 109.5 . . ?
C4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 C25 H25A 109.5 . . ?
O4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C26 H26A 109.5 . . ?
O5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
O1 C1 C2 C3 165.92(14) . . . . ?
C20 C1 C2 C3 -17.70(19) . . . . ?
C1 C2 C3 C4 -6.9(2) . . . . ?
C5 O2 C4 C3 -57.80(16) . . . . ?
C5 O2 C4 C21 -176.81(12) . . . . ?
C5 O2 C4 C19 63.55(15) . . . . ?
C2 C3 C4 O2 145.17(13) . . . . ?
C2 C3 C4 C21 -98.57(16) . . . . ?
C2 C3 C4 C19 26.74(18) . . . . ?
C4 O2 C5 C6 -36.08(18) . . . . ?
O2 C5 C6 C18 0.70(17) . . . . ?
O2 C5 C6 C7 165.50(13) . . . . ?
C18 C6 C7 C8 7.71(17) . . . . ?
C5 C6 C7 C8 -156.61(13) . . . . ?
C18 C6 C7 Si1 -173.10(9) . . . . ?
C5 C6 C7 Si1 22.6(2) . . . . ?
C6 C7 C8 C16 7.44(18) . . . . ?
Si1 C7 C8 C16 -171.77(10) . . . . ?
C6 C7 C8 C9 176.81(12) . . . . ?
Si1 C7 C8 C9 -2.39(18) . . . . ?
O3 C9 C8 C7 9.2(2) . . . . ?
C10 C9 C8 C7 -168.84(12) . . . . ?
O3 C9 C8 C16 -179.85(13) . . . . ?
C10 C9 C8 C16 2.14(13) . . . . ?
O3 C9 C10 C15 -177.06(12) . . . . ?
C8 C9 C10 C15 0.99(13) . . . . ?
O3 C9 C10 C11 2.5(2) . . . . ?
C8 C9 C10 C11 -179.40(12) . . . . ?
C15 C10 C11 C12 1.47(18) . . . . ?
C9 C10 C11 C12 -178.09(12) . . . . ?
C25 O4 C12 C11 13.40(18) . . . . ?
C25 O4 C12 C13 -165.93(11) . . . . ?
C10 C11 C12 O4 -175.57(12) . . . . ?
C10 C11 C12 C13 3.73(18) . . . . ?
C26 O5 C13 C14 5.38(18) . . . . ?
C26 O5 C13 C12 -175.50(12) . . . . ?
O4 C12 C13 O5 -5.82(16) . . . . ?
C11 C12 C13 O5 174.81(11) . . . . ?
O4 C12 C13 C14 173.33(11) . . . . ?
C11 C12 C13 C14 -6.03(18) . . . . ?
O5 C13 C14 C15 -178.01(11) . . . . ?
C12 C13 C14 C15 2.92(18) . . . . ?
C13 C14 C15 C10 2.31(18) . . . . ?
C13 C14 C15 C16 -179.27(12) . . . . ?
C11 C10 C15 C14 -4.62(18) . . . . ?
C9 C10 C15 C14 175.03(11) . . . . ?
C11 C10 C15 C16 176.65(11) . . . . ?
C9 C10 C15 C16 -3.71(13) . . . . ?
C7 C8 C16 C17 -12.43(18) . . . . ?
C9 C8 C16 C17 176.17(10) . . . . ?
C7 C8 C16 C15 166.96(11) . . . . ?
C9 C8 C16 C15 -4.43(13) . . . . ?
C14 C15 C16 C17 5.9(2) . . . . ?
C10 C15 C16 C17 -175.53(13) . . . . ?
C14 C15 C16 C8 -173.35(12) . . . . ?
C10 C15 C16 C8 5.22(14) . . . . ?
C8 C16 C17 C18 1.86(17) . . . . ?
C15 C16 C17 C18 -177.35(12) . . . . ?
C8 C16 C17 C20 150.88(16) . . . . ?
C15 C16 C17 C20 -28.3(3) . . . . ?
C7 C6 C18 C17 -19.17(19) . . . . ?
C5 C6 C18 C17 147.63(13) . . . . ?
C7 C6 C18 C19 -164.24(13) . . . . ?
C5 C6 C18 C19 2.6(2) . . . . ?
C16 C17 C18 C6 14.22(19) . . . . ?
C20 C17 C18 C6 -149.04(13) . . . . ?
C16 C17 C18 C19 169.07(11) . . . . ?
C20 C17 C18 C19 5.81(10) . . . . ?
C6 C18 C19 C4 24.28(19) . . . . ?
C17 C18 C19 C4 -127.88(11) . . . . ?
C6 C18 C19 C20 146.48(15) . . . . ?
C17 C18 C19 C20 -5.68(9) . . . . ?
O2 C4 C19 C18 -50.58(13) . . . . ?
C3 C4 C19 C18 71.93(13) . . . . ?
C21 C4 C19 C18 -164.73(12) . . . . ?
O2 C4 C19 C20 -146.31(11) . . . . ?
C3 C4 C19 C20 -23.80(16) . . . . ?
C21 C4 C19 C20 99.54(14) . . . . ?
O1 C1 C20 C17 100.75(13) . . . . ?
C2 C1 C20 C17 -75.63(13) . . . . ?
O1 C1 C20 C19 -165.64(11) . . . . ?
C2 C1 C20 C19 17.98(15) . . . . ?
C16 C17 C20 C1 -44.7(2) . . . . ?
C18 C17 C20 C1 108.35(11) . . . . ?
C16 C17 C20 C19 -158.49(18) . . . . ?
C18 C17 C20 C19 -5.45(9) . . . . ?
C18 C19 C20 C1 -103.33(11) . . . . ?
C4 C19 C20 C1 3.01(15) . . . . ?
C18 C19 C20 C17 5.07(8) . . . . ?
C4 C19 C20 C17 111.40(11) . . . . ?

_refine_diff_density_max         0.410
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.061


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Heat-sensitive
####################################################################### 
# 
# 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_21152z
_database_code_depnum_ccdc_archive 'CCDC 2302620'
loop_
_audit_author_name
_audit_author_address
'Victor G. Young Jr.'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2023-10-21 deposited with the CCDC.	2024-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            21152z
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H32 O9 Si, 0.5(C H Cl3)'
_chemical_formula_sum            'C32.50 H32.50 Cl1.50 O9 Si'
_chemical_formula_weight         648.35

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.514(2)
_cell_length_b                   12.361(3)
_cell_length_c                   13.998(4)
_cell_angle_alpha                76.320(12)
_cell_angle_beta                 77.845(8)
_cell_angle_gamma                79.645(9)
_cell_volume                     1548.9(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2982
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      24.40

_exptl_crystal_description       Needle
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             678
_exptl_transmission_factor_min   0.5085
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.260
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5085
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS-2016/1, Sheldrick'
_exptl_absorpt_special_details   ?
_exptl_special_details           'D. Sneddon / Prof. T. Hoye'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-focus
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14235
_diffrn_reflns_av_unetI/netI     0.0920
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.042
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5638
_reflns_number_gt                3519
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1720P)²+5.7019P] 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         5638
_refine_ls_number_parameters     411
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1567
_refine_ls_R_factor_gt           0.1068
_refine_ls_wR_factor_ref         0.3364
_refine_ls_wR_factor_gt          0.2893
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.056
_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
O1 O 0.0347(4) -0.1445(4) 0.8342(3) 0.0393(11) Uani 1 1 d . . . . .
C1 C -0.1008(7) -0.1428(6) 0.8038(5) 0.0477(17) Uani 1 1 d . . . . .
H1A H -0.153871 -0.066464 0.796727 0.072 Uiso 1 1 calc R U . . .
H1B H -0.158834 -0.194402 0.854327 0.072 Uiso 1 1 calc R U . . .
H1C H -0.082237 -0.166358 0.739698 0.072 Uiso 1 1 calc R U . . .
O2 O 0.2706(5) -0.1430(4) 0.8943(3) 0.0422(11) Uani 1 1 d . . . . .
C2 C 0.3973(7) -0.1408(6) 0.9350(5) 0.0432(16) Uani 1 1 d . . . . .
H2A H 0.483101 -0.178410 0.897258 0.065 Uiso 1 1 calc R U . . .
H2B H 0.384485 -0.179833 1.005233 0.065 Uiso 1 1 calc R U . . .
H2C H 0.410127 -0.062659 0.930148 0.065 Uiso 1 1 calc R U . . .
O3 O 0.1330(5) 0.1208(4) 0.4570(3) 0.0377(10) Uani 1 1 d . . . . .
C3 C 0.1345(6) -0.0850(5) 0.7652(4) 0.0331(14) Uani 1 1 d . . . . .
O4 O 0.2192(4) 0.3602(3) 0.3505(3) 0.0360(10) Uani 1 1 d . . . . .
C4 C 0.2645(6) -0.0857(5) 0.8000(4) 0.0334(14) Uani 1 1 d . . . . .
O5 O 0.3457(5) 0.2490(4) 0.2455(3) 0.0418(11) Uani 1 1 d . . . . .
C5 C 0.1136(7) -0.0277(5) 0.6713(5) 0.0340(14) Uani 1 1 d . . . . .
H5 H 0.027372 -0.029034 0.647849 0.041 Uiso 1 1 calc R U . . .
O6 O 0.5306(5) 0.4258(3) 0.2603(3) 0.0393(11) Uani 1 1 d . . . . .
C6 C 0.3730(6) -0.0267(5) 0.7386(4) 0.0303(13) Uani 1 1 d . . . . .
H6 H 0.461373 -0.027696 0.760289 0.036 Uiso 1 1 calc R U . . .
O7 O 0.7482(4) 0.3237(3) 0.2752(3) 0.0317(9) Uani 1 1 d . . . . .
C7 C 0.2219(6) 0.0323(5) 0.6117(4) 0.0302(13) Uani 1 1 d . . . . .
O8 O 0.7395(5) 0.4268(3) 0.4452(3) 0.0351(10) Uani 1 1 d . . . . .
C8 C 0.3496(6) 0.0329(5) 0.6458(4) 0.0296(13) Uani 1 1 d . . . . .
O9 O 0.6280(5) 0.1111(4) 0.7883(3) 0.0457(12) Uani 1 1 d . . . . .
C9 C 0.2216(7) 0.1047(5) 0.5116(4) 0.0314(13) Uani 1 1 d . . . . .
C10 C 0.3623(6) 0.1550(5) 0.4879(4) 0.0276(12) Uani 1 1 d . . . . .
Si1 Si 0.8984(2) 0.73754(15) 0.14023(14) 0.0448(6) Uani 1 1 d . . . . .
C11 C 0.4375(6) 0.1088(5) 0.5685(4) 0.0288(13) Uani 1 1 d . . . . .
C12 C 0.1281(9) 0.4143(7) 0.2786(6) 0.060(2) Uani 1 1 d . . . . .
H12A H 0.153949 0.489501 0.247534 0.091 Uiso 1 1 calc R U . . .
H12B H 0.026344 0.420497 0.311888 0.091 Uiso 1 1 calc R U . . .
H12C H 0.141663 0.369804 0.227103 0.091 Uiso 1 1 calc R U . . .
C13 C 0.3252(6) 0.2797(5) 0.3234(4) 0.0297(13) Uani 1 1 d . . . . .
C14 C 0.4126(6) 0.2319(5) 0.4044(4) 0.0294(13) Uani 1 1 d . . . . .
C15 C 0.5509(6) 0.2683(4) 0.3956(4) 0.0281(12) Uani 1 1 d . . . . .
C16 C 0.8075(7) 0.3974(5) 0.1847(5) 0.0384(15) Uani 1 1 d . . . . .
H16A H 0.760589 0.393313 0.129938 0.058 Uiso 1 1 calc R U . . .
H16B H 0.912197 0.374140 0.167989 0.058 Uiso 1 1 calc R U . . .
H16C H 0.789909 0.474825 0.194898 0.058 Uiso 1 1 calc R U . . .
C17 C 0.6066(6) 0.3477(5) 0.3047(4) 0.0319(13) Uani 1 1 d . . . . .
C18 C 0.5702(6) 0.1465(5) 0.5580(4) 0.0298(13) Uani 1 1 d . . . . .
C19 C 0.6225(6) 0.2247(5) 0.4746(4) 0.0280(12) Uani 1 1 d . . . . .
C20 C 0.7546(6) 0.2336(5) 0.5161(4) 0.0314(13) Uani 1 1 d . . . . .
H20 H 0.846967 0.202486 0.476592 0.038 Uiso 1 1 calc R U . . .
C21 C 0.6966(6) 0.1427(5) 0.6115(4) 0.0306(13) Uani 1 1 d . . . . .
H21 H 0.760856 0.068762 0.617924 0.037 Uiso 1 1 calc R U . . .
C22 C 0.6439(7) 0.1801(6) 0.7098(5) 0.0382(15) Uani 1 1 d . . . . .
C23 C 0.6034(7) 0.3011(5) 0.7043(5) 0.0371(15) Uani 1 1 d . . . . .
H23 H 0.539542 0.326278 0.759055 0.045 Uiso 1 1 calc R U . . .
C24 C 0.6533(7) 0.3779(5) 0.6247(5) 0.0361(14) Uani 1 1 d . . . . .
H24 H 0.616625 0.454855 0.623690 0.043 Uiso 1 1 calc R U . . .
C25 C 0.7647(6) 0.3490(5) 0.5363(4) 0.0305(13) Uani 1 1 d . . . . .
C26 C 0.9148(6) 0.3500(5) 0.5571(5) 0.0377(15) Uani 1 1 d . . . . .
H26A H 0.987867 0.337288 0.498641 0.057 Uiso 1 1 calc R U . . .
H26B H 0.933379 0.290309 0.614922 0.057 Uiso 1 1 calc R U . . .
H26C H 0.919916 0.422946 0.571337 0.057 Uiso 1 1 calc R U . . .
C27 C 0.7240(7) 0.5441(5) 0.4460(5) 0.0339(14) Uani 1 1 d . . . . .
H27A H 0.779272 0.555423 0.494535 0.041 Uiso 1 1 calc R U . . .
H27B H 0.620474 0.572382 0.466740 0.041 Uiso 1 1 calc R U . . .
C28 C 0.7782(6) 0.6065(5) 0.3460(5) 0.0345(14) Uani 1 1 d . . . . .
C29 C 0.8249(7) 0.6574(5) 0.2647(5) 0.0381(15) Uani 1 1 d . . . . .
C30 C 0.9842(9) 0.6376(6) 0.0577(5) 0.058(2) Uani 1 1 d . . . . .
H30A H 0.909186 0.601417 0.043838 0.087 Uiso 1 1 calc R U . . .
H30B H 1.053685 0.580211 0.090838 0.087 Uiso 1 1 calc R U . . .
H30C H 1.034966 0.678324 -0.005177 0.087 Uiso 1 1 calc R U . . .
C31 C 0.7482(10) 0.8322(7) 0.0880(6) 0.066(2) Uani 1 1 d . . . . .
H31A H 0.787343 0.883001 0.026918 0.100 Uiso 1 1 calc R U . . .
H31B H 0.693587 0.876281 0.136918 0.100 Uiso 1 1 calc R U . . .
H31C H 0.683737 0.787767 0.072410 0.100 Uiso 1 1 calc R U . . .
C32 C 1.0376(10) 0.8175(7) 0.1558(6) 0.066(2) Uani 1 1 d . . . . .
H32A H 1.071622 0.865763 0.091712 0.099 Uiso 1 1 calc R U . . .
H32B H 1.119583 0.764714 0.178711 0.099 Uiso 1 1 calc R U . . .
H32C H 0.994674 0.863976 0.205241 0.099 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3436(6) 0.3924(4) 0.0036(3) 0.0743(13) Uani 0.5 1 d D . P A -1
Cl2 Cl 0.3858(14) 0.5897(11) 0.0597(12) 0.144(3) Uani 0.5 1 d D . P A -1
Cl3 Cl 0.6277(13) 0.4546(12) -0.0435(13) 0.144(3) Uani 0.5 1 d D . P A -1
C33 C 0.4650(12) 0.4557(15) 0.042(2) 0.144(3) Uani 0.5 1 d D . P A -1
H33 H 0.485967 0.409681 0.107724 0.172 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C3 1.380(7) . ?
O1 C1 1.435(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O2 C4 1.350(7) . ?
O2 C2 1.444(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O3 C9 1.213(7) . ?
C3 C5 1.373(9) . ?
C3 C4 1.420(9) . ?
O4 C13 1.345(7) . ?
O4 C12 1.432(8) . ?
C4 C6 1.391(8) . ?
O5 C13 1.204(7) . ?
C5 C7 1.388(8) . ?
C5 H5 0.9500 . ?
O6 C17 1.223(7) . ?
C6 C8 1.375(8) . ?
C6 H6 0.9500 . ?
O7 C17 1.324(7) . ?
O7 C16 1.447(7) . ?
C7 C8 1.398(8) . ?
C7 C9 1.474(9) . ?
O8 C27 1.433(7) . ?
O8 C25 1.440(7) . ?
C8 C11 1.473(8) . ?
O9 C22 1.221(8) . ?
C9 C10 1.518(8) . ?
C10 C14 1.380(8) . ?
C10 C11 1.413(8) . ?
Si1 C31 1.838(8) . ?
Si1 C29 1.851(7) . ?
Si1 C30 1.856(7) . ?
Si1 C32 1.863(9) . ?
C11 C18 1.391(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.493(8) . ?
C14 C15 1.437(8) . ?
C15 C19 1.373(8) . ?
C15 C17 1.474(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 C19 1.392(8) . ?
C18 C21 1.533(8) . ?
C19 C20 1.521(8) . ?
C20 C25 1.541(8) . ?
C20 C21 1.598(8) . ?
C20 H20 1.0000 . ?
C21 C22 1.512(9) . ?
C21 H21 1.0000 . ?
C22 C23 1.463(9) . ?
C23 C24 1.345(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.518(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.520(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.465(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.199(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Cl1 C33 1.738(11) . ?
Cl2 C33 1.743(11) . ?
Cl3 C33 1.745(11) . ?
C33 H33 1.0000 . ?

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
C3 O1 C1 115.9(5) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 O2 C2 117.7(5) . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C5 C3 O1 124.9(6) . . ?
C5 C3 C4 121.3(5) . . ?
O1 C3 C4 113.8(5) . . ?
C13 O4 C12 116.2(5) . . ?
O2 C4 C6 124.6(6) . . ?
O2 C4 C3 115.6(5) . . ?
C6 C4 C3 119.7(6) . . ?
C3 C5 C7 118.2(6) . . ?
C3 C5 H5 120.9 . . ?
C7 C5 H5 120.9 . . ?
C8 C6 C4 118.7(6) . . ?
C8 C6 H6 120.7 . . ?
C4 C6 H6 120.7 . . ?
C17 O7 C16 114.5(5) . . ?
C5 C7 C8 120.9(6) . . ?
C5 C7 C9 128.3(6) . . ?
C8 C7 C9 110.8(5) . . ?
C27 O8 C25 116.9(4) . . ?
C6 C8 C7 121.2(5) . . ?
C6 C8 C11 131.1(5) . . ?
C7 C8 C11 107.6(5) . . ?
O3 C9 C7 129.5(6) . . ?
O3 C9 C10 126.0(6) . . ?
C7 C9 C10 104.5(5) . . ?
C14 C10 C11 124.3(5) . . ?
C14 C10 C9 128.1(5) . . ?
C11 C10 C9 107.6(5) . . ?
C31 Si1 C29 108.7(4) . . ?
C31 Si1 C30 109.9(4) . . ?
C29 Si1 C30 109.0(3) . . ?
C31 Si1 C32 111.4(4) . . ?
C29 Si1 C32 108.2(4) . . ?
C30 Si1 C32 109.6(4) . . ?
C18 C11 C10 114.7(5) . . ?
C18 C11 C8 135.8(6) . . ?
C10 C11 C8 109.4(5) . . ?
O4 C12 H12A 109.5 . . ?
O4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O5 C13 O4 124.9(6) . . ?
O5 C13 C14 124.6(5) . . ?
O4 C13 C14 110.4(5) . . ?
C10 C14 C15 119.5(5) . . ?
C10 C14 C13 121.3(5) . . ?
C15 C14 C13 119.2(5) . . ?
C19 C15 C14 116.1(5) . . ?
C19 C15 C17 124.5(5) . . ?
C14 C15 C17 119.4(5) . . ?
O7 C16 H16A 109.5 . . ?
O7 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O7 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O6 C17 O7 123.6(5) . . ?
O6 C17 C15 124.0(5) . . ?
O7 C17 C15 112.4(5) . . ?
C11 C18 C19 121.9(6) . . ?
C11 C18 C21 143.8(5) . . ?
C19 C18 C21 94.0(5) . . ?
C15 C19 C18 123.4(5) . . ?
C15 C19 C20 142.7(5) . . ?
C18 C19 C20 93.7(5) . . ?
C19 C20 C25 116.7(5) . . ?
C19 C20 C21 86.7(4) . . ?
C25 C20 C21 115.8(5) . . ?
C19 C20 H20 111.8 . . ?
C25 C20 H20 111.8 . . ?
C21 C20 H20 111.8 . . ?
C22 C21 C18 111.4(5) . . ?
C22 C21 C20 117.8(5) . . ?
C18 C21 C20 85.6(4) . . ?
C22 C21 H21 113.0 . . ?
C18 C21 H21 113.0 . . ?
C20 C21 H21 113.0 . . ?
O9 C22 C23 122.7(6) . . ?
O9 C22 C21 120.6(6) . . ?
C23 C22 C21 116.5(5) . . ?
C24 C23 C22 122.5(6) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C23 C24 C25 123.8(6) . . ?
C23 C24 H24 118.1 . . ?
C25 C24 H24 118.1 . . ?
O8 C25 C24 111.0(5) . . ?
O8 C25 C26 111.2(5) . . ?
C24 C25 C26 108.3(5) . . ?
O8 C25 C20 104.1(5) . . ?
C24 C25 C20 112.6(5) . . ?
C26 C25 C20 109.8(5) . . ?
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 . . ?
O8 C27 C28 109.7(5) . . ?
O8 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
O8 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C29 C28 C27 178.8(7) . . ?
C28 C29 Si1 178.9(6) . . ?
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 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Cl1 C33 Cl2 109.9(10) . . ?
Cl1 C33 Cl3 109.5(10) . . ?
Cl2 C33 Cl3 113.7(11) . . ?
Cl1 C33 H33 107.9 . . ?
Cl2 C33 H33 107.9 . . ?
Cl3 C33 H33 107.9 . . ?

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
C1 O1 C3 C5 -1.2(8) . . . . ?
C1 O1 C3 C4 177.7(5) . . . . ?
C2 O2 C4 C6 1.5(8) . . . . ?
C2 O2 C4 C3 -176.6(5) . . . . ?
C5 C3 C4 O2 178.6(5) . . . . ?
O1 C3 C4 O2 -0.4(7) . . . . ?
C5 C3 C4 C6 0.4(9) . . . . ?
O1 C3 C4 C6 -178.6(5) . . . . ?
O1 C3 C5 C7 177.3(5) . . . . ?
C4 C3 C5 C7 -1.5(9) . . . . ?
O2 C4 C6 C8 -176.7(5) . . . . ?
C3 C4 C6 C8 1.4(8) . . . . ?
C3 C5 C7 C8 1.0(8) . . . . ?
C3 C5 C7 C9 -176.4(5) . . . . ?
C4 C6 C8 C7 -1.9(8) . . . . ?
C4 C6 C8 C11 174.9(6) . . . . ?
C5 C7 C8 C6 0.8(8) . . . . ?
C9 C7 C8 C6 178.6(5) . . . . ?
C5 C7 C8 C11 -176.7(5) . . . . ?
C9 C7 C8 C11 1.1(6) . . . . ?
C5 C7 C9 O3 -6.1(10) . . . . ?
C8 C7 C9 O3 176.3(6) . . . . ?
C5 C7 C9 C10 175.4(6) . . . . ?
C8 C7 C9 C10 -2.2(6) . . . . ?
O3 C9 C10 C14 3.9(10) . . . . ?
C7 C9 C10 C14 -177.5(5) . . . . ?
O3 C9 C10 C11 -176.1(5) . . . . ?
C7 C9 C10 C11 2.5(6) . . . . ?
C14 C10 C11 C18 -0.3(8) . . . . ?
C9 C10 C11 C18 179.8(5) . . . . ?
C14 C10 C11 C8 178.1(5) . . . . ?
C9 C10 C11 C8 -1.9(6) . . . . ?
C6 C8 C11 C18 1.2(11) . . . . ?
C7 C8 C11 C18 178.3(6) . . . . ?
C6 C8 C11 C10 -176.6(6) . . . . ?
C7 C8 C11 C10 0.5(6) . . . . ?
C12 O4 C13 O5 -1.9(9) . . . . ?
C12 O4 C13 C14 179.2(6) . . . . ?
C11 C10 C14 C15 0.8(8) . . . . ?
C9 C10 C14 C15 -179.2(5) . . . . ?
C11 C10 C14 C13 -178.2(5) . . . . ?
C9 C10 C14 C13 1.7(9) . . . . ?
O5 C13 C14 C10 -100.9(7) . . . . ?
O4 C13 C14 C10 78.1(6) . . . . ?
O5 C13 C14 C15 80.1(7) . . . . ?
O4 C13 C14 C15 -101.0(6) . . . . ?
C10 C14 C15 C19 -1.8(8) . . . . ?
C13 C14 C15 C19 177.3(5) . . . . ?
C10 C14 C15 C17 178.0(5) . . . . ?
C13 C14 C15 C17 -2.9(8) . . . . ?
C16 O7 C17 O6 -0.3(8) . . . . ?
C16 O7 C17 C15 178.4(5) . . . . ?
C19 C15 C17 O6 -142.3(6) . . . . ?
C14 C15 C17 O6 37.9(8) . . . . ?
C19 C15 C17 O7 39.0(8) . . . . ?
C14 C15 C17 O7 -140.8(5) . . . . ?
C10 C11 C18 C19 0.7(8) . . . . ?
C8 C11 C18 C19 -177.0(6) . . . . ?
C10 C11 C18 C21 173.8(7) . . . . ?
C8 C11 C18 C21 -4.0(13) . . . . ?
C14 C15 C19 C18 2.3(8) . . . . ?
C17 C15 C19 C18 -177.5(5) . . . . ?
C14 C15 C19 C20 -172.8(7) . . . . ?
C17 C15 C19 C20 7.4(11) . . . . ?
C11 C18 C19 C15 -1.9(9) . . . . ?
C21 C18 C19 C15 -177.8(5) . . . . ?
C11 C18 C19 C20 175.2(5) . . . . ?
C21 C18 C19 C20 -0.7(5) . . . . ?
C15 C19 C20 C25 59.3(10) . . . . ?
C18 C19 C20 C25 -116.6(5) . . . . ?
C15 C19 C20 C21 176.6(8) . . . . ?
C18 C19 C20 C21 0.7(4) . . . . ?
C11 C18 C21 C22 -55.2(10) . . . . ?
C19 C18 C21 C22 118.9(5) . . . . ?
C11 C18 C21 C20 -173.4(8) . . . . ?
C19 C18 C21 C20 0.7(4) . . . . ?
C19 C20 C21 C22 -112.6(5) . . . . ?
C25 C20 C21 C22 5.6(7) . . . . ?
C19 C20 C21 C18 -0.6(4) . . . . ?
C25 C20 C21 C18 117.6(5) . . . . ?
C18 C21 C22 O9 99.3(7) . . . . ?
C20 C21 C22 O9 -164.2(6) . . . . ?
C18 C21 C22 C23 -76.2(6) . . . . ?
C20 C21 C22 C23 20.3(8) . . . . ?
O9 C22 C23 C24 162.6(6) . . . . ?
C21 C22 C23 C24 -22.1(9) . . . . ?
C22 C23 C24 C25 -4.9(10) . . . . ?
C27 O8 C25 C24 51.0(6) . . . . ?
C27 O8 C25 C26 -69.6(6) . . . . ?
C27 O8 C25 C20 172.3(4) . . . . ?
C23 C24 C25 O8 147.4(6) . . . . ?
C23 C24 C25 C26 -90.3(7) . . . . ?
C23 C24 C25 C20 31.3(8) . . . . ?
C19 C20 C25 O8 -49.7(6) . . . . ?
C21 C20 C25 O8 -149.5(5) . . . . ?
C19 C20 C25 C24 70.6(7) . . . . ?
C21 C20 C25 C24 -29.3(7) . . . . ?
C19 C20 C25 C26 -168.7(5) . . . . ?
C21 C20 C25 C26 91.4(6) . . . . ?
C25 O8 C27 C28 149.0(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C33^a H33^a O6 1.00 2.32 3.17(3) 142.0 . yes

_refine_diff_density_max         1.974
_refine_diff_density_min         -1.752
_refine_diff_density_rms         0.113

####################################################################### 
# 
# 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_21159z
_database_code_depnum_ccdc_archive 'CCDC 2302619'
loop_
_audit_author_name
_audit_author_address
'Victor G. Young Jr.'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2023-10-21 deposited with the CCDC.	2024-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            21159z
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H42 N2 O9 Os Si'
_chemical_formula_sum            'C32 H42 N2 O9 Os Si'
_chemical_formula_weight         816.96

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'
Os Os -1.2165 7.6030 '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           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                   12.5341(6)
_cell_length_b                   19.6037(12)
_cell_length_c                   13.2334(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.919(2)
_cell_angle_gamma                90
_cell_volume                     3249.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2880
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      30.45

_exptl_crystal_description       Needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   0.3496
_exptl_transmission_factor_max   0.4330
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    4.017
_shelx_estimated_absorpt_T_min   0.666
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3496
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_process_details   'SADABS-2016/1, Sheldrick'
_exptl_absorpt_special_details   ?
_exptl_special_details           'D. Sneddon / Prof. T. Hoye'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-focus
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34620
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.929
_diffrn_reflns_theta_max         30.526
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9901
_reflns_number_gt                7706
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0223P)²+1.1279P] 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         9901
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0626
_refine_ls_wR_factor_gt          0.0565
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.003
_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
Os1 Os 0.73027(2) 0.07285(2) 0.41453(2) 0.01628(3) Uani 1 1 d . . . . .
Si1 Si 0.91665(6) 0.21694(5) 0.22752(6) 0.02092(17) Uani 1 1 d . . . . .
O1 O 0.76986(18) 0.58089(11) 0.52860(17) 0.0308(5) Uani 1 1 d . . . . .
N1 N 0.80773(19) -0.02667(13) 0.36999(18) 0.0224(5) Uani 1 1 d . . . . .
C1 C 0.8622(3) 0.61411(18) 0.4928(3) 0.0368(8) Uani 1 1 d . . . . .
H1 H 0.861810 0.662067 0.513705 0.055 Uiso 1 1 calc R U . . .
H2 H 0.862036 0.611434 0.418853 0.055 Uiso 1 1 calc R U . . .
H3 H 0.926353 0.591715 0.521213 0.055 Uiso 1 1 calc R U . . .
O2 O 0.60513(17) 0.52614(11) 0.60041(15) 0.0245(5) Uani 1 1 d . . . . .
N2 N 0.73955(19) 0.02330(14) 0.56538(17) 0.0215(5) Uani 1 1 d . . . . .
C2 C 0.5276(2) 0.49355(16) 0.6617(2) 0.0232(6) Uani 1 1 d . . . . .
H4 H 0.500169 0.526575 0.710053 0.035 Uiso 1 1 calc R U . . .
H5 H 0.561111 0.455399 0.698607 0.035 Uiso 1 1 calc R U . . .
H6 H 0.468526 0.476461 0.618408 0.035 Uiso 1 1 calc R U . . .
O3 O 0.94178(16) 0.36231(12) 0.33314(16) 0.0293(5) Uani 1 1 d . . . . .
C3 C 0.7541(2) 0.51487(15) 0.4999(2) 0.0213(6) Uani 1 1 d . . . . .
O4 O 0.52996(15) 0.18162(11) 0.18047(13) 0.0189(4) Uani 1 1 d . . . . .
C4 C 0.6608(2) 0.48498(15) 0.5381(2) 0.0206(6) Uani 1 1 d . . . . .
O5 O 0.38006(17) 0.18171(11) 0.50010(15) 0.0268(5) Uani 1 1 d . . . . .
C5 C 0.8208(2) 0.47659(16) 0.4402(2) 0.0218(6) Uani 1 1 d . . . . .
H7 H 0.885060 0.495356 0.416093 0.026 Uiso 1 1 calc R U . . .
O6 O 0.66386(14) 0.15586(10) 0.46376(13) 0.0169(4) Uani 1 1 d . . . . .
C6 C 0.6301(2) 0.41979(14) 0.5118(2) 0.0179(6) Uani 1 1 d . . . . .
H8 H 0.566230 0.400760 0.536208 0.022 Uiso 1 1 calc R U . . .
O7 O 0.71793(15) 0.11928(10) 0.28270(13) 0.0168(4) Uani 1 1 d . . . . .
C7 C 0.7907(2) 0.40989(15) 0.4166(2) 0.0199(6) Uani 1 1 d . . . . .
O8 O 0.61314(15) 0.02523(11) 0.40088(15) 0.0229(4) Uani 1 1 d . . . . .
C8 C 0.6951(2) 0.38202(15) 0.44832(19) 0.0169(5) Uani 1 1 d . . . . .
O9 O 0.86348(15) 0.09470(11) 0.44042(15) 0.0214(4) Uani 1 1 d . . . . .
C9 C 0.8519(2) 0.35642(16) 0.3644(2) 0.0199(6) Uani 1 1 d . . . . .
C10 C 0.7810(2) 0.29411(15) 0.35744(19) 0.0169(6) Uani 1 1 d . . . . .
C11 C 0.6832(2) 0.31209(15) 0.41302(19) 0.0163(5) Uani 1 1 d . . . . .
C12 C 0.7914(2) 0.23683(15) 0.30163(19) 0.0165(5) Uani 1 1 d . . . . .
C13 C 0.6033(2) 0.26756(15) 0.41926(19) 0.0162(5) Uani 1 1 d . . . . .
C14 C 0.6914(2) 0.19021(15) 0.29175(19) 0.0162(5) Uani 1 1 d . . . . .
C15 C 0.6184(2) 0.19597(14) 0.38112(19) 0.0152(5) Uani 1 1 d . . . . .
C16 C 0.6313(2) 0.21368(15) 0.19541(19) 0.0178(5) Uani 1 1 d . . . . .
H18 H 0.620858 0.263681 0.198590 0.021 Uiso 1 1 calc R U . . .
H19 H 0.675474 0.203830 0.136522 0.021 Uiso 1 1 calc R U . . .
C17 C 0.4549(2) 0.19646(15) 0.2583(2) 0.0180(6) Uani 1 1 d . . . . .
C18 C 0.5028(2) 0.17005(14) 0.35995(19) 0.0155(5) Uani 1 1 d . . . . .
H23 H 0.498094 0.119258 0.365109 0.019 Uiso 1 1 calc R U . . .
C19 C 0.4458(2) 0.20529(15) 0.4452(2) 0.0182(6) Uani 1 1 d . . . . .
C20 C 0.4868(2) 0.27805(15) 0.4436(2) 0.0182(6) Uani 1 1 d . . . . .
H24 H 0.474834 0.304736 0.506586 0.022 Uiso 1 1 calc R U . . .
C21 C 0.4347(2) 0.30811(15) 0.3475(2) 0.0204(6) Uani 1 1 d . . . . .
H25 H 0.407777 0.353389 0.347994 0.024 Uiso 1 1 calc R U . . .
C22 C 0.4269(2) 0.27104(15) 0.2627(2) 0.0201(6) Uani 1 1 d . . . . .
H26 H 0.402350 0.292890 0.202230 0.024 Uiso 1 1 calc R U . . .
C23 C 0.9010(3) 0.13711(19) 0.1507(3) 0.0356(8) Uani 1 1 d . . . . .
H9 H 0.948126 0.139082 0.093230 0.053 Uiso 1 1 calc R U . . .
H10 H 0.826720 0.132923 0.125890 0.053 Uiso 1 1 calc R U . . .
H11 H 0.919837 0.097545 0.192936 0.053 Uiso 1 1 calc R U . . .
C24 C 0.9465(3) 0.28262(19) 0.1304(3) 0.0410(9) Uani 1 1 d . . . . .
H12 H 1.009079 0.268445 0.093103 0.061 Uiso 1 1 calc R U . . .
H13 H 0.961254 0.326419 0.163690 0.061 Uiso 1 1 calc R U . . .
H14 H 0.885008 0.287480 0.083249 0.061 Uiso 1 1 calc R U . . .
C25 C 1.0310(3) 0.2050(2) 0.3196(3) 0.0381(9) Uani 1 1 d . . . . .
H15 H 1.094643 0.191781 0.283305 0.057 Uiso 1 1 calc R U . . .
H16 H 1.013548 0.169126 0.367940 0.057 Uiso 1 1 calc R U . . .
H17 H 1.044838 0.247791 0.356003 0.057 Uiso 1 1 calc R U . . .
C26 C 0.3549(2) 0.15657(16) 0.2270(2) 0.0228(6) Uani 1 1 d . . . . .
H20 H 0.301370 0.161704 0.278731 0.034 Uiso 1 1 calc R U . . .
H21 H 0.372884 0.108211 0.219663 0.034 Uiso 1 1 calc R U . . .
H22 H 0.326082 0.174145 0.162308 0.034 Uiso 1 1 calc R U . . .
C27 C 0.8520(3) -0.05448(18) 0.4680(2) 0.0312(7) Uani 1 1 d . . . . .
H33 H 0.917256 -0.028927 0.488582 0.037 Uiso 1 1 calc R U . . .
H34 H 0.871794 -0.102931 0.459047 0.037 Uiso 1 1 calc R U . . .
C28 C 0.7720(3) -0.04890(17) 0.5492(2) 0.0285(7) Uani 1 1 d . . . . .
H35 H 0.708170 -0.076367 0.530085 0.034 Uiso 1 1 calc R U . . .
H36 H 0.803137 -0.067632 0.613099 0.034 Uiso 1 1 calc R U . . .
C29 C 0.8963(3) -0.0176(2) 0.3004(3) 0.0356(8) Uani 1 1 d . . . . .
H27 H 0.931276 -0.061616 0.289738 0.053 Uiso 1 1 calc R U . . .
H28 H 0.948210 0.014765 0.329834 0.053 Uiso 1 1 calc R U . . .
H29 H 0.868247 0.000033 0.235545 0.053 Uiso 1 1 calc R U . . .
C30 C 0.7330(3) -0.07726(17) 0.3225(3) 0.0320(7) Uani 1 1 d . . . . .
H30 H 0.770976 -0.120174 0.311435 0.048 Uiso 1 1 calc R U . . .
H31 H 0.705257 -0.059513 0.257592 0.048 Uiso 1 1 calc R U . . .
H32 H 0.673607 -0.085400 0.367296 0.048 Uiso 1 1 calc R U . . .
C31 C 0.8162(3) 0.05805(17) 0.6346(2) 0.0298(7) Uani 1 1 d . . . . .
H40 H 0.816467 0.035771 0.700905 0.045 Uiso 1 1 calc R U . . .
H41 H 0.795423 0.105952 0.641766 0.045 Uiso 1 1 calc R U . . .
H42 H 0.887795 0.055555 0.607217 0.045 Uiso 1 1 calc R U . . .
C32 C 0.6340(3) 0.0254(2) 0.6133(3) 0.0379(9) Uani 1 1 d . . . . .
H37 H 0.640438 0.005456 0.681148 0.057 Uiso 1 1 calc R U . . .
H38 H 0.582022 -0.000728 0.572138 0.057 Uiso 1 1 calc R U . . .
H39 H 0.610107 0.072831 0.618234 0.057 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
Os1 O8 1.744(2) . ?
Os1 O9 1.747(2) . ?
Os1 O6 1.9498(19) . ?
Os1 O7 1.9692(18) . ?
Os1 N2 2.219(2) . ?
Os1 N1 2.266(3) . ?
Si1 C25 1.865(4) . ?
Si1 C24 1.867(3) . ?
Si1 C23 1.873(3) . ?
Si1 C12 1.919(3) . ?
O1 C3 1.361(3) . ?
O1 C1 1.423(4) . ?
N1 C29 1.477(4) . ?
N1 C30 1.489(4) . ?
N1 C27 1.496(4) . ?
C1 H1 0.9800 . ?
C1 H2 0.9800 . ?
C1 H3 0.9800 . ?
O2 C4 1.362(3) . ?
O2 C2 1.437(3) . ?
N2 C31 1.472(4) . ?
N2 C32 1.486(4) . ?
N2 C28 1.490(4) . ?
C2 H4 0.9800 . ?
C2 H5 0.9800 . ?
C2 H6 0.9800 . ?
O3 C9 1.219(3) . ?
C3 C5 1.390(4) . ?
C3 C4 1.417(4) . ?
O4 C16 1.425(3) . ?
O4 C17 1.447(3) . ?
C4 C6 1.376(4) . ?
O5 C19 1.209(3) . ?
C5 C7 1.393(4) . ?
C5 H7 0.9500 . ?
O6 C15 1.448(3) . ?
C6 C8 1.401(4) . ?
C6 H8 0.9500 . ?
O7 C14 1.436(3) . ?
C7 C8 1.394(4) . ?
C7 C9 1.483(4) . ?
C8 C11 1.454(4) . ?
C9 C10 1.511(4) . ?
C10 C12 1.353(4) . ?
C10 C11 1.493(3) . ?
C11 C13 1.334(4) . ?
C12 C14 1.553(4) . ?
C13 C15 1.506(4) . ?
C13 C20 1.519(4) . ?
C14 C15 1.523(3) . ?
C14 C16 1.530(4) . ?
C15 C18 1.552(4) . ?
C16 H18 0.9900 . ?
C16 H19 0.9900 . ?
C17 C22 1.505(4) . ?
C17 C26 1.524(4) . ?
C17 C18 1.544(4) . ?
C18 C19 1.521(3) . ?
C18 H23 1.0000 . ?
C19 C20 1.517(4) . ?
C20 C21 1.528(4) . ?
C20 H24 1.0000 . ?
C21 C22 1.338(4) . ?
C21 H25 0.9500 . ?
C22 H26 0.9500 . ?
C23 H9 0.9800 . ?
C23 H10 0.9800 . ?
C23 H11 0.9800 . ?
C24 H12 0.9800 . ?
C24 H13 0.9800 . ?
C24 H14 0.9800 . ?
C25 H15 0.9800 . ?
C25 H16 0.9800 . ?
C25 H17 0.9800 . ?
C26 H20 0.9800 . ?
C26 H21 0.9800 . ?
C26 H22 0.9800 . ?
C27 C28 1.498(5) . ?
C27 H33 0.9900 . ?
C27 H34 0.9900 . ?
C28 H35 0.9900 . ?
C28 H36 0.9900 . ?
C29 H27 0.9800 . ?
C29 H28 0.9800 . ?
C29 H29 0.9800 . ?
C30 H30 0.9800 . ?
C30 H31 0.9800 . ?
C30 H32 0.9800 . ?
C31 H40 0.9800 . ?
C31 H41 0.9800 . ?
C31 H42 0.9800 . ?
C32 H37 0.9800 . ?
C32 H38 0.9800 . ?
C32 H39 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
O8 Os1 O9 161.35(10) . . ?
O8 Os1 O6 96.55(9) . . ?
O9 Os1 O6 98.38(9) . . ?
O8 Os1 O7 96.59(9) . . ?
O9 Os1 O7 96.12(8) . . ?
O6 Os1 O7 83.59(8) . . ?
O8 Os1 N2 82.96(9) . . ?
O9 Os1 N2 84.83(9) . . ?
O6 Os1 N2 94.29(8) . . ?
O7 Os1 N2 177.79(8) . . ?
O8 Os1 N1 83.03(9) . . ?
O9 Os1 N1 81.20(9) . . ?
O6 Os1 N1 175.50(8) . . ?
O7 Os1 N1 100.90(8) . . ?
N2 Os1 N1 81.21(9) . . ?
C25 Si1 C24 111.67(18) . . ?
C25 Si1 C23 108.31(17) . . ?
C24 Si1 C23 102.86(16) . . ?
C25 Si1 C12 108.39(13) . . ?
C24 Si1 C12 113.48(14) . . ?
C23 Si1 C12 111.99(13) . . ?
C3 O1 C1 117.0(2) . . ?
C29 N1 C30 107.0(3) . . ?
C29 N1 C27 108.7(2) . . ?
C30 N1 C27 109.4(3) . . ?
C29 N1 Os1 113.3(2) . . ?
C30 N1 Os1 114.48(19) . . ?
C27 N1 Os1 103.75(18) . . ?
O1 C1 H1 109.5 . . ?
O1 C1 H2 109.5 . . ?
H1 C1 H2 109.5 . . ?
O1 C1 H3 109.5 . . ?
H1 C1 H3 109.5 . . ?
H2 C1 H3 109.5 . . ?
C4 O2 C2 116.6(2) . . ?
C31 N2 C32 107.1(3) . . ?
C31 N2 C28 110.7(3) . . ?
C32 N2 C28 109.8(3) . . ?
C31 N2 Os1 111.75(18) . . ?
C32 N2 Os1 110.56(19) . . ?
C28 N2 Os1 107.03(17) . . ?
O2 C2 H4 109.5 . . ?
O2 C2 H5 109.5 . . ?
H4 C2 H5 109.5 . . ?
O2 C2 H6 109.5 . . ?
H4 C2 H6 109.5 . . ?
H5 C2 H6 109.5 . . ?
O1 C3 C5 126.0(3) . . ?
O1 C3 C4 114.1(2) . . ?
C5 C3 C4 120.0(3) . . ?
C16 O4 C17 114.2(2) . . ?
O2 C4 C6 124.0(3) . . ?
O2 C4 C3 114.6(3) . . ?
C6 C4 C3 121.4(3) . . ?
C3 C5 C7 118.1(3) . . ?
C3 C5 H7 121.0 . . ?
C7 C5 H7 121.0 . . ?
C15 O6 Os1 111.25(14) . . ?
C4 C6 C8 118.7(2) . . ?
C4 C6 H8 120.7 . . ?
C8 C6 H8 120.7 . . ?
C14 O7 Os1 112.67(15) . . ?
C5 C7 C8 122.0(3) . . ?
C5 C7 C9 128.8(3) . . ?
C8 C7 C9 109.0(2) . . ?
C7 C8 C6 119.7(3) . . ?
C7 C8 C11 110.6(2) . . ?
C6 C8 C11 129.5(2) . . ?
O3 C9 C7 126.1(3) . . ?
O3 C9 C10 127.2(3) . . ?
C7 C9 C10 106.7(2) . . ?
C12 C10 C11 124.1(3) . . ?
C12 C10 C9 129.6(2) . . ?
C11 C10 C9 105.7(2) . . ?
C13 C11 C8 131.8(3) . . ?
C13 C11 C10 120.5(3) . . ?
C8 C11 C10 107.7(2) . . ?
C10 C12 C14 116.3(2) . . ?
C10 C12 Si1 122.9(2) . . ?
C14 C12 Si1 120.60(19) . . ?
C11 C13 C15 119.1(2) . . ?
C11 C13 C20 130.8(3) . . ?
C15 C13 C20 109.3(2) . . ?
O7 C14 C15 106.5(2) . . ?
O7 C14 C16 109.3(2) . . ?
C15 C14 C16 109.4(2) . . ?
O7 C14 C12 112.9(2) . . ?
C15 C14 C12 113.3(2) . . ?
C16 C14 C12 105.5(2) . . ?
O6 C15 C13 107.7(2) . . ?
O6 C15 C14 108.4(2) . . ?
C13 C15 C14 114.5(2) . . ?
O6 C15 C18 107.4(2) . . ?
C13 C15 C18 103.8(2) . . ?
C14 C15 C18 114.6(2) . . ?
O4 C16 C14 113.3(2) . . ?
O4 C16 H18 108.9 . . ?
C14 C16 H18 108.9 . . ?
O4 C16 H19 108.9 . . ?
C14 C16 H19 108.9 . . ?
H18 C16 H19 107.7 . . ?
O4 C17 C22 112.4(2) . . ?
O4 C17 C26 104.6(2) . . ?
C22 C17 C26 108.5(2) . . ?
O4 C17 C18 108.0(2) . . ?
C22 C17 C18 112.1(2) . . ?
C26 C17 C18 111.0(2) . . ?
C19 C18 C17 108.4(2) . . ?
C19 C18 C15 100.2(2) . . ?
C17 C18 C15 112.4(2) . . ?
C19 C18 H23 111.8 . . ?
C17 C18 H23 111.8 . . ?
C15 C18 H23 111.8 . . ?
O5 C19 C20 127.3(3) . . ?
O5 C19 C18 128.2(3) . . ?
C20 C19 C18 104.4(2) . . ?
C19 C20 C13 101.8(2) . . ?
C19 C20 C21 103.8(2) . . ?
C13 C20 C21 105.2(2) . . ?
C19 C20 H24 114.8 . . ?
C13 C20 H24 114.8 . . ?
C21 C20 H24 114.8 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H25 119.8 . . ?
C20 C21 H25 119.8 . . ?
C21 C22 C17 123.3(3) . . ?
C21 C22 H26 118.3 . . ?
C17 C22 H26 118.3 . . ?
Si1 C23 H9 109.5 . . ?
Si1 C23 H10 109.5 . . ?
H9 C23 H10 109.5 . . ?
Si1 C23 H11 109.5 . . ?
H9 C23 H11 109.5 . . ?
H10 C23 H11 109.5 . . ?
Si1 C24 H12 109.5 . . ?
Si1 C24 H13 109.5 . . ?
H12 C24 H13 109.5 . . ?
Si1 C24 H14 109.5 . . ?
H12 C24 H14 109.5 . . ?
H13 C24 H14 109.5 . . ?
Si1 C25 H15 109.5 . . ?
Si1 C25 H16 109.5 . . ?
H15 C25 H16 109.5 . . ?
Si1 C25 H17 109.5 . . ?
H15 C25 H17 109.5 . . ?
H16 C25 H17 109.5 . . ?
C17 C26 H20 109.5 . . ?
C17 C26 H21 109.5 . . ?
H20 C26 H21 109.5 . . ?
C17 C26 H22 109.5 . . ?
H20 C26 H22 109.5 . . ?
H21 C26 H22 109.5 . . ?
N1 C27 C28 111.0(3) . . ?
N1 C27 H33 109.4 . . ?
C28 C27 H33 109.4 . . ?
N1 C27 H34 109.4 . . ?
C28 C27 H34 109.4 . . ?
H33 C27 H34 108.0 . . ?
N2 C28 C27 111.4(3) . . ?
N2 C28 H35 109.3 . . ?
C27 C28 H35 109.3 . . ?
N2 C28 H36 109.3 . . ?
C27 C28 H36 109.3 . . ?
H35 C28 H36 108.0 . . ?
N1 C29 H27 109.5 . . ?
N1 C29 H28 109.5 . . ?
H27 C29 H28 109.5 . . ?
N1 C29 H29 109.5 . . ?
H27 C29 H29 109.5 . . ?
H28 C29 H29 109.5 . . ?
N1 C30 H30 109.5 . . ?
N1 C30 H31 109.5 . . ?
H30 C30 H31 109.5 . . ?
N1 C30 H32 109.5 . . ?
H30 C30 H32 109.5 . . ?
H31 C30 H32 109.5 . . ?
N2 C31 H40 109.5 . . ?
N2 C31 H41 109.5 . . ?
H40 C31 H41 109.5 . . ?
N2 C31 H42 109.5 . . ?
H40 C31 H42 109.5 . . ?
H41 C31 H42 109.5 . . ?
N2 C32 H37 109.5 . . ?
N2 C32 H38 109.5 . . ?
H37 C32 H38 109.5 . . ?
N2 C32 H39 109.5 . . ?
H37 C32 H39 109.5 . . ?
H38 C32 H39 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
C1 O1 C3 C5 1.0(5) . . . . ?
C1 O1 C3 C4 -179.9(3) . . . . ?
C2 O2 C4 C6 16.9(4) . . . . ?
C2 O2 C4 C3 -164.0(3) . . . . ?
O1 C3 C4 O2 -2.7(4) . . . . ?
C5 C3 C4 O2 176.4(3) . . . . ?
O1 C3 C4 C6 176.4(3) . . . . ?
C5 C3 C4 C6 -4.5(5) . . . . ?
O1 C3 C5 C7 -178.7(3) . . . . ?
C4 C3 C5 C7 2.4(4) . . . . ?
O2 C4 C6 C8 -179.0(3) . . . . ?
C3 C4 C6 C8 2.0(4) . . . . ?
C3 C5 C7 C8 2.1(4) . . . . ?
C3 C5 C7 C9 -172.8(3) . . . . ?
C5 C7 C8 C6 -4.7(4) . . . . ?
C9 C7 C8 C6 171.1(2) . . . . ?
C5 C7 C8 C11 179.7(3) . . . . ?
C9 C7 C8 C11 -4.5(3) . . . . ?
C4 C6 C8 C7 2.5(4) . . . . ?
C4 C6 C8 C11 177.3(3) . . . . ?
C5 C7 C9 O3 0.5(5) . . . . ?
C8 C7 C9 O3 -174.9(3) . . . . ?
C5 C7 C9 C10 -179.3(3) . . . . ?
C8 C7 C9 C10 5.3(3) . . . . ?
O3 C9 C10 C12 -13.0(5) . . . . ?
C7 C9 C10 C12 166.7(3) . . . . ?
O3 C9 C10 C11 176.2(3) . . . . ?
C7 C9 C10 C11 -4.0(3) . . . . ?
C7 C8 C11 C13 -175.1(3) . . . . ?
C6 C8 C11 C13 9.8(5) . . . . ?
C7 C8 C11 C10 1.9(3) . . . . ?
C6 C8 C11 C10 -173.2(3) . . . . ?
C12 C10 C11 C13 7.5(4) . . . . ?
C9 C10 C11 C13 178.9(2) . . . . ?
C12 C10 C11 C8 -170.0(3) . . . . ?
C9 C10 C11 C8 1.4(3) . . . . ?
C11 C10 C12 C14 3.5(4) . . . . ?
C9 C10 C12 C14 -165.7(3) . . . . ?
C11 C10 C12 Si1 177.9(2) . . . . ?
C9 C10 C12 Si1 8.6(4) . . . . ?
C8 C11 C13 C15 -175.6(3) . . . . ?
C10 C11 C13 C15 7.7(4) . . . . ?
C8 C11 C13 C20 16.0(5) . . . . ?
C10 C11 C13 C20 -160.7(3) . . . . ?
Os1 O7 C14 C15 -34.3(2) . . . . ?
Os1 O7 C14 C16 -152.39(16) . . . . ?
Os1 O7 C14 C12 90.6(2) . . . . ?
C10 C12 C14 O7 -148.5(2) . . . . ?
Si1 C12 C14 O7 37.0(3) . . . . ?
C10 C12 C14 C15 -27.4(3) . . . . ?
Si1 C12 C14 C15 158.10(19) . . . . ?
C10 C12 C14 C16 92.2(3) . . . . ?
Si1 C12 C14 C16 -82.2(2) . . . . ?
Os1 O6 C15 C13 -161.07(16) . . . . ?
Os1 O6 C15 C14 -36.7(2) . . . . ?
Os1 O6 C15 C18 87.70(19) . . . . ?
C11 C13 C15 O6 88.4(3) . . . . ?
C20 C13 C15 O6 -100.9(2) . . . . ?
C11 C13 C15 C14 -32.2(4) . . . . ?
C20 C13 C15 C14 138.5(2) . . . . ?
C11 C13 C15 C18 -157.9(2) . . . . ?
C20 C13 C15 C18 12.8(3) . . . . ?
O7 C14 C15 O6 45.5(3) . . . . ?
C16 C14 C15 O6 163.5(2) . . . . ?
C12 C14 C15 O6 -79.2(3) . . . . ?
O7 C14 C15 C13 165.7(2) . . . . ?
C16 C14 C15 C13 -76.3(3) . . . . ?
C12 C14 C15 C13 41.1(3) . . . . ?
O7 C14 C15 C18 -74.5(3) . . . . ?
C16 C14 C15 C18 43.5(3) . . . . ?
C12 C14 C15 C18 160.9(2) . . . . ?
C17 O4 C16 C14 63.0(3) . . . . ?
O7 C14 C16 O4 65.3(3) . . . . ?
C15 C14 C16 O4 -50.9(3) . . . . ?
C12 C14 C16 O4 -173.0(2) . . . . ?
C16 O4 C17 C22 63.1(3) . . . . ?
C16 O4 C17 C26 -179.4(2) . . . . ?
C16 O4 C17 C18 -61.1(3) . . . . ?
O4 C17 C18 C19 161.1(2) . . . . ?
C22 C17 C18 C19 36.8(3) . . . . ?
C26 C17 C18 C19 -84.8(3) . . . . ?
O4 C17 C18 C15 51.4(3) . . . . ?
C22 C17 C18 C15 -73.0(3) . . . . ?
C26 C17 C18 C15 165.5(2) . . . . ?
O6 C15 C18 C19 78.7(2) . . . . ?
C13 C15 C18 C19 -35.2(2) . . . . ?
C14 C15 C18 C19 -160.8(2) . . . . ?
O6 C15 C18 C17 -166.4(2) . . . . ?
C13 C15 C18 C17 79.7(3) . . . . ?
C14 C15 C18 C17 -46.0(3) . . . . ?
C17 C18 C19 O5 105.9(3) . . . . ?
C15 C18 C19 O5 -136.2(3) . . . . ?
C17 C18 C19 C20 -72.0(3) . . . . ?
C15 C18 C19 C20 45.8(3) . . . . ?
O5 C19 C20 C13 144.1(3) . . . . ?
C18 C19 C20 C13 -37.9(3) . . . . ?
O5 C19 C20 C21 -106.7(3) . . . . ?
C18 C19 C20 C21 71.2(2) . . . . ?
C11 C13 C20 C19 -175.8(3) . . . . ?
C15 C13 C20 C19 14.9(3) . . . . ?
C11 C13 C20 C21 76.2(3) . . . . ?
C15 C13 C20 C21 -93.1(3) . . . . ?
C19 C20 C21 C22 -40.7(3) . . . . ?
C13 C20 C21 C22 65.9(3) . . . . ?
C20 C21 C22 C17 7.8(4) . . . . ?
O4 C17 C22 C21 -127.1(3) . . . . ?
C26 C17 C22 C21 117.8(3) . . . . ?
C18 C17 C22 C21 -5.1(4) . . . . ?
C29 N1 C27 C28 166.2(3) . . . . ?
C30 N1 C27 C28 -77.2(3) . . . . ?
Os1 N1 C27 C28 45.4(3) . . . . ?
C31 N2 C28 C27 -84.3(3) . . . . ?
C32 N2 C28 C27 157.8(3) . . . . ?
Os1 N2 C28 C27 37.8(3) . . . . ?
N1 C27 C28 N2 -59.1(4) . . . . ?

_refine_diff_density_max         1.360
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.128

####################################################################### 
# 
# 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_23151c_a
_database_code_depnum_ccdc_archive 'CCDC 2302621'
loop_
_audit_author_name
_audit_author_address
'Alex Lovstedt'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2023-10-21 deposited with the CCDC.	2024-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            'the cyclopropane'
_chemical_melting_point          391-393
_chemical_formula_moiety         '8(C29 H30 O6 Si), 3(C5 H12)'
_chemical_formula_sum            'C247 H276 O48 Si8'
_chemical_formula_weight         4237.5566

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.6362(7)
_cell_length_b                   18.9096(13)
_cell_length_c                   25.0480(17)
_cell_angle_alpha                71.929(2)
_cell_angle_beta                 86.176(2)
_cell_angle_gamma                73.612(2)
_cell_volume                     5457.3(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9635
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      25.66

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             2254
_exptl_transmission_factor_min   0.7000
_exptl_transmission_factor_max   0.7453
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.129
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7000
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
'SADABS, Krause, L. et al. J. Appl. Cryst.(2015), 48, 3-10.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-focus
_diffrn_measurement_device_type  'Bruker Photon-III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            98015
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.903
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_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             19978
_reflns_number_gt                14318
_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 APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'SHELXLE, Hubschle, C. B. et al. J.Appl. Cryst. 44, (2011), 1281-1284.'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
There is residual electron density located around the n-pentane molecule of residue 5. 
The n-pentane molecule itself is well resolved. 
The largest remaining q-peak has a value of 1.79 electrons/angstrom^3 
and is located 1.49 angstroms away from C2_5. Attempts to model an 
additional  partially occupied pentane or 2-methylbutane molecule 
in this area to account for the large q-peak were unsuccessful. 
The SQUEEZE function of platon was used to analyze the pocket in which 
this pentane is sitting. SQUEEZE found 96 electrons in a volume 
of 497 cubic angstroms. Visualizing this void showed that it forms a 
channel in the crystal. The two well resolved pentanes present in 
the void account for 84 of the 96 found electrons, with the extra 
density likely consisting of other solvent molecules such as DCM 
that are unresolved due to having low occupanices, or from residual electron 
density caused by solvent loss from the channel in which the pentane sits. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²+4.2149P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         19978
_refine_ls_number_parameters     1415
_refine_ls_number_restraints     133
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.1033
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.018
_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_1 Si 0.84635(5) 0.39316(4) 0.86308(3) 0.02525(15) Uani 1 1 d . . . . .
O1_1 O 0.59158(13) 0.55292(9) 0.71659(7) 0.0288(4) Uani 1 1 d . . . . .
C1_1 C 0.69346(18) 0.46334(13) 0.58206(9) 0.0222(5) Uani 1 1 d . . . . .
O2_1 O 0.58322(12) 0.44515(9) 0.69270(6) 0.0220(3) Uani 1 1 d . . . . .
C2_1 C 0.62871(18) 0.40401(13) 0.59719(9) 0.0212(5) Uani 1 1 d . . . . .
H2_1 H 0.562799 0.410582 0.621475 0.025 Uiso 1 1 calc R U . . .
O3_1 O 0.57377(13) 0.33593(10) 0.54082(7) 0.0294(4) Uani 1 1 d . . . . .
C3_1 C 0.74544(18) 0.38190(13) 0.62277(9) 0.0210(5) Uani 1 1 d . . . . .
H3_1 H 0.803519 0.347379 0.605991 0.025 Uiso 1 1 calc R U . . .
O4_1 O 1.05718(13) 0.29608(10) 0.82164(7) 0.0285(4) Uani 1 1 d . . . . .
C4_1 C 0.62399(18) 0.38012(14) 0.54592(10) 0.0242(5) Uani 1 1 d . . . . .
O5_1 O 1.29461(12) 0.15551(9) 0.67569(7) 0.0248(4) Uani 1 1 d . . . . .
C5_1 C 0.69017(19) 0.42089(15) 0.50299(10) 0.0294(6) Uani 1 1 d . . . . .
H5_1 H 0.703972 0.415100 0.466611 0.035 Uiso 1 1 calc R U . . .
O6_1 O 1.15498(12) 0.20016(10) 0.59422(7) 0.0260(4) Uani 1 1 d . . . . .
C6_1 C 0.72741(19) 0.46683(14) 0.52297(10) 0.0282(6) Uani 1 1 d . . . . .
H6_1 H 0.771263 0.498797 0.501943 0.034 Uiso 1 1 calc R U . . .
C7_1 C 0.67384(19) 0.53585(13) 0.60018(10) 0.0258(5) Uani 1 1 d . . . . .
H7A_1 H 0.690372 0.577107 0.568049 0.031 Uiso 1 1 calc R U . . .
H7B_1 H 0.727733 0.524522 0.630713 0.031 Uiso 1 1 calc R U . . .
C8_1 C 0.55828(19) 0.56810(14) 0.62059(10) 0.0288(6) Uani 1 1 d . . . . .
H8A_1 H 0.546826 0.623747 0.615750 0.035 Uiso 1 1 calc R U . . .
H8B_1 H 0.502926 0.563973 0.596373 0.035 Uiso 1 1 calc R U . . .
C9_1 C 0.53731(19) 0.52802(13) 0.68139(10) 0.0261(5) Uani 1 1 d . . . . .
C10_1 C 0.41564(19) 0.54053(15) 0.69370(11) 0.0323(6) Uani 1 1 d . . . . .
H10A_1 H 0.383145 0.515828 0.672483 0.048 Uiso 1 1 calc R U . . .
H10B_1 H 0.378580 0.596132 0.682608 0.048 Uiso 1 1 calc R U . . .
H10C_1 H 0.406419 0.517707 0.733983 0.048 Uiso 1 1 calc R U . . .
C11_1 C 0.6233(2) 0.49606(14) 0.77092(10) 0.0292(6) Uani 1 1 d . . . . .
H11A_1 H 0.559411 0.477833 0.788515 0.035 Uiso 1 1 calc R U . . .
H11B_1 H 0.650678 0.518683 0.796092 0.035 Uiso 1 1 calc R U . . .
C12_1 C 0.71379(18) 0.42953(13) 0.76090(10) 0.0222(5) Uani 1 1 d . . . . .
C13_1 C 0.69123(17) 0.41541(12) 0.71236(10) 0.0203(5) Uani 1 1 d . . . . .
C14_1 C 0.76913(17) 0.37539(12) 0.68170(9) 0.0186(5) Uani 1 1 d . . . . .
C15_1 C 0.87324(18) 0.33995(12) 0.70818(9) 0.0196(5) Uani 1 1 d . . . . .
C16_1 C 0.89208(18) 0.34605(13) 0.76129(9) 0.0202(5) Uani 1 1 d . . . . .
C17_1 C 0.81602(18) 0.39095(13) 0.78977(10) 0.0226(5) Uani 1 1 d . . . . .
C18_1 C 0.7167(2) 0.44189(17) 0.89329(11) 0.0390(7) Uani 1 1 d . . . . .
H18A_1 H 0.725999 0.427820 0.934127 0.058 Uiso 1 1 calc R U . . .
H18B_1 H 0.654935 0.425163 0.884592 0.058 Uiso 1 1 calc R U . . .
H18C_1 H 0.701303 0.498133 0.876938 0.058 Uiso 1 1 calc R U . . .
C19_1 C 0.9478(2) 0.44899(16) 0.85881(12) 0.0376(6) Uani 1 1 d . . . . .
H19A_1 H 0.969825 0.444338 0.896807 0.056 Uiso 1 1 calc R U . . .
H19B_1 H 0.914334 0.503571 0.838444 0.056 Uiso 1 1 calc R U . . .
H19C_1 H 1.012970 0.428522 0.838914 0.056 Uiso 1 1 calc R U . . .
C20_1 C 0.8909(2) 0.29473(15) 0.91477(10) 0.0328(6) Uani 1 1 d . . . . .
H20A_1 H 0.914225 0.298614 0.950057 0.049 Uiso 1 1 calc R U . . .
H20B_1 H 0.952783 0.262392 0.899730 0.049 Uiso 1 1 calc R U . . .
H20C_1 H 0.829290 0.271387 0.921716 0.049 Uiso 1 1 calc R U . . .
C21_1 C 1.00927(18) 0.30236(13) 0.77907(10) 0.0209(5) Uani 1 1 d . . . . .
C22_1 C 1.05683(18) 0.26954(13) 0.73365(9) 0.0199(5) Uani 1 1 d . . . . .
C23_1 C 0.97853(17) 0.29261(12) 0.69064(9) 0.0186(5) Uani 1 1 d . . . . .
C24_1 C 1.00932(17) 0.27071(13) 0.64233(9) 0.0208(5) Uani 1 1 d . . . . .
H24_1 H 0.957918 0.286340 0.612061 0.025 Uiso 1 1 calc R U . . .
C25_1 C 1.11634(18) 0.22564(13) 0.63896(9) 0.0206(5) Uani 1 1 d . . . . .
C26_1 C 1.19347(17) 0.20163(13) 0.68373(10) 0.0209(5) Uani 1 1 d . . . . .
C27_1 C 1.16385(18) 0.22494(13) 0.73094(9) 0.0204(5) Uani 1 1 d . . . . .
H27_1 H 1.215512 0.210773 0.760884 0.025 Uiso 1 1 calc R U . . .
C28_1 C 1.08768(19) 0.23330(15) 0.54393(10) 0.0284(6) Uani 1 1 d . . . . .
H28A_1 H 1.126138 0.213031 0.514219 0.043 Uiso 1 1 calc R U . . .
H28B_1 H 1.073330 0.289714 0.531995 0.043 Uiso 1 1 calc R U . . .
H28C_1 H 1.017561 0.219813 0.551184 0.043 Uiso 1 1 calc R U . . .
C29_1 C 1.37182(18) 0.12684(14) 0.72174(10) 0.0281(6) Uani 1 1 d . . . . .
H29A_1 H 1.438984 0.091774 0.712746 0.042 Uiso 1 1 calc R U . . .
H29B_1 H 1.339230 0.098812 0.755382 0.042 Uiso 1 1 calc R U . . .
H29C_1 H 1.390210 0.170268 0.728687 0.042 Uiso 1 1 calc R U . . .
Si1_2 Si 0.63032(5) 0.64548(4) 0.12072(3) 0.02210(15) Uani 1 1 d . . . . .
O1_2 O 0.28445(11) 0.77581(8) 0.22189(6) 0.0201(3) Uani 1 1 d . . . . .
C1_2 C 0.34059(17) 0.85553(13) 0.29789(9) 0.0201(5) Uani 1 1 d . . . . .
O2_2 O 0.32057(13) 0.84828(9) 0.13232(6) 0.0259(4) Uani 1 1 d . . . . .
C2_2 C 0.27442(17) 0.79871(12) 0.32463(9) 0.0193(5) Uani 1 1 d . . . . .
H2_2 H 0.221714 0.789239 0.301339 0.023 Uiso 1 1 calc R U . . .
O3_2 O 0.18304(12) 0.77483(9) 0.41450(6) 0.0236(4) Uani 1 1 d . . . . .
C3_2 C 0.39979(17) 0.76713(12) 0.31921(9) 0.0188(5) Uani 1 1 d . . . . .
H3_2 H 0.443447 0.749867 0.355064 0.023 Uiso 1 1 calc R U . . .
O4_2 O 0.75703(12) 0.64696(9) 0.46104(6) 0.0220(3) Uani 1 1 d . . . . .
C4_2 C 0.24166(17) 0.80855(13) 0.38119(10) 0.0206(5) Uani 1 1 d . . . . .
O5_2 O 0.92539(12) 0.55469(9) 0.43209(6) 0.0221(3) Uani 1 1 d . . . . .
C5_2 C 0.29072(18) 0.86697(13) 0.38825(10) 0.0235(5) Uani 1 1 d . . . . .
H5_2 H 0.284906 0.883637 0.420682 0.028 Uiso 1 1 calc R U . . .
O6_2 O 0.79448(12) 0.58161(9) 0.22184(6) 0.0246(4) Uani 1 1 d . . . . .
C6_2 C 0.34480(18) 0.89298(13) 0.34193(10) 0.0231(5) Uani 1 1 d . . . . .
H6_2 H 0.382239 0.931470 0.337425 0.028 Uiso 1 1 calc R U . . .
C7_2 C 0.34246(18) 0.90199(13) 0.23619(10) 0.0229(5) Uani 1 1 d . . . . .
H7A_2 H 0.409818 0.875832 0.219778 0.028 Uiso 1 1 calc R U . . .
H7B_2 H 0.349405 0.953510 0.234459 0.028 Uiso 1 1 calc R U . . .
C8_2 C 0.24369(19) 0.91432(13) 0.19878(10) 0.0248(5) Uani 1 1 d . . . . .
H8A_2 H 0.175565 0.924892 0.220326 0.030 Uiso 1 1 calc R U . . .
H8B_2 H 0.239501 0.960985 0.166196 0.030 Uiso 1 1 calc R U . . .
C9_2 C 0.24565(18) 0.84749(13) 0.17694(9) 0.0223(5) Uani 1 1 d . . . . .
C10_2 C 0.13209(19) 0.84921(15) 0.15979(10) 0.0296(6) Uani 1 1 d . . . . .
H10A_2 H 0.099103 0.898889 0.131648 0.044 Uiso 1 1 calc R U . . .
H10B_2 H 0.085331 0.842827 0.192793 0.044 Uiso 1 1 calc R U . . .
H10C_2 H 0.138326 0.807041 0.143816 0.044 Uiso 1 1 calc R U . . .
C11_2 C 0.37295(19) 0.77194(14) 0.12730(10) 0.0267(5) Uani 1 1 d . . . . .
H11A_2 H 0.416447 0.775974 0.092650 0.032 Uiso 1 1 calc R U . . .
H11B_2 H 0.316517 0.745487 0.125525 0.032 Uiso 1 1 calc R U . . .
C12_2 C 0.44740(18) 0.72715(13) 0.17827(9) 0.0195(5) Uani 1 1 d . . . . .
C13_2 C 0.39684(17) 0.74286(12) 0.22603(9) 0.0191(5) Uani 1 1 d . . . . .
C14_2 C 0.45169(17) 0.72869(12) 0.27688(9) 0.0177(5) Uani 1 1 d . . . . .
C15_2 C 0.56211(17) 0.68524(12) 0.27963(9) 0.0178(5) Uani 1 1 d . . . . .
C16_2 C 0.61033(17) 0.66059(12) 0.23344(9) 0.0185(5) Uani 1 1 d . . . . .
C17_2 C 0.55769(18) 0.68180(13) 0.18084(9) 0.0200(5) Uani 1 1 d . . . . .
C18_2 C 0.6685(2) 0.53768(14) 0.14280(11) 0.0317(6) Uani 1 1 d . . . . .
H18A_2 H 0.711600 0.519201 0.113393 0.048 Uiso 1 1 calc R U . . .
H18B_2 H 0.601319 0.520311 0.148849 0.048 Uiso 1 1 calc R U . . .
H18C_2 H 0.712588 0.516866 0.177777 0.048 Uiso 1 1 calc R U . . .
C19_2 C 0.7479(2) 0.68751(16) 0.09518(10) 0.0316(6) Uani 1 1 d . . . . .
H19A_2 H 0.790921 0.661986 0.068966 0.047 Uiso 1 1 calc R U . . .
H19B_2 H 0.795207 0.679601 0.127167 0.047 Uiso 1 1 calc R U . . .
H19C_2 H 0.719474 0.743060 0.075975 0.047 Uiso 1 1 calc R U . . .
C20_2 C 0.5365(2) 0.67535(16) 0.05789(10) 0.0325(6) Uani 1 1 d . . . . .
H20A_2 H 0.571731 0.647616 0.031348 0.049 Uiso 1 1 calc R U . . .
H20B_2 H 0.521862 0.731198 0.039598 0.049 Uiso 1 1 calc R U . . .
H20C_2 H 0.466755 0.662831 0.069901 0.049 Uiso 1 1 calc R U . . .
C21_2 C 0.72664(18) 0.61290(12) 0.25016(9) 0.0188(5) Uani 1 1 d . . . . .
C22_2 C 0.74365(17) 0.61215(12) 0.30822(9) 0.0180(5) Uani 1 1 d . . . . .
C23_2 C 0.64843(17) 0.65705(12) 0.32568(9) 0.0171(5) Uani 1 1 d . . . . .
C24_2 C 0.64956(17) 0.66931(12) 0.37763(9) 0.0186(5) Uani 1 1 d . . . . .
H24_2 H 0.585688 0.699879 0.390296 0.022 Uiso 1 1 calc R U . . .
C25_2 C 0.74541(17) 0.63620(13) 0.41067(9) 0.0185(5) Uani 1 1 d . . . . .
C26_2 C 0.83956(17) 0.58709(13) 0.39375(9) 0.0191(5) Uani 1 1 d . . . . .
C27_2 C 0.83912(17) 0.57659(12) 0.34166(9) 0.0191(5) Uani 1 1 d . . . . .
H27_2 H 0.902588 0.545766 0.328910 0.023 Uiso 1 1 calc R U . . .
C28_2 C 0.67124(18) 0.70609(13) 0.47605(10) 0.0234(5) Uani 1 1 d . . . . .
H28A_2 H 0.693256 0.712693 0.510595 0.035 Uiso 1 1 calc R U . . .
H28B_2 H 0.602546 0.690621 0.482106 0.035 Uiso 1 1 calc R U . . .
H28C_2 H 0.659773 0.755060 0.445623 0.035 Uiso 1 1 calc R U . . .
C29_2 C 1.01962(19) 0.50137(15) 0.41808(10) 0.0296(6) Uani 1 1 d . . . . .
H29A_2 H 1.071618 0.477217 0.450187 0.044 Uiso 1 1 calc R U . . .
H29B_2 H 1.055596 0.529019 0.385680 0.044 Uiso 1 1 calc R U . . .
H29C_2 H 0.996227 0.461315 0.408773 0.044 Uiso 1 1 calc R U . . .
Si1_3 Si 0.37761(6) 0.68277(4) 0.90456(3) 0.02938(16) Uani 1 1 d . . . . .
O1_3 O 0.05548(12) 0.72916(9) 0.76436(6) 0.0224(3) Uani 1 1 d . . . . .
C1_3 C 0.13642(18) 0.67376(13) 0.66616(9) 0.0205(5) Uani 1 1 d . . . . .
O2_3 O 0.09018(13) 0.61815(9) 0.84212(7) 0.0273(4) Uani 1 1 d . . . . .
C2_3 C 0.06352(18) 0.75579(13) 0.65068(9) 0.0206(5) Uani 1 1 d . . . . .
H2_3 H 0.004473 0.771980 0.676557 0.025 Uiso 1 1 calc R U . . .
O3_3 O -0.02682(13) 0.83931(9) 0.56237(7) 0.0288(4) Uani 1 1 d . . . . .
C3_3 C 0.18508(18) 0.74063(13) 0.66571(9) 0.0207(5) Uani 1 1 d . . . . .
H3_3 H 0.232330 0.755930 0.632904 0.025 Uiso 1 1 calc R U . . .
O4_3 O 0.53944(12) 0.80564(9) 0.54690(6) 0.0247(4) Uani 1 1 d . . . . .
C4_3 C 0.04004(18) 0.78018(14) 0.58890(10) 0.0230(5) Uani 1 1 d . . . . .
O5_3 O 0.72093(12) 0.74464(10) 0.60353(7) 0.0284(4) Uani 1 1 d . . . . .
C5_3 C 0.10738(19) 0.71705(14) 0.56774(10) 0.0261(5) Uani 1 1 d . . . . .
H5_3 H 0.114816 0.718888 0.529374 0.031 Uiso 1 1 calc R U . . .
O6_3 O 0.56951(14) 0.67215(12) 0.81764(7) 0.0449(5) Uani 1 1 d . . . . .
C6_3 C 0.15602(18) 0.65708(14) 0.61131(10) 0.0245(5) Uani 1 1 d . . . . .
H6_3 H 0.198769 0.608678 0.607756 0.029 Uiso 1 1 calc R U . . .
C7_3 C 0.13837(19) 0.60626(13) 0.71948(9) 0.0235(5) Uani 1 1 d . . . . .
H7A_3 H 0.154310 0.558478 0.708376 0.028 Uiso 1 1 calc R U . . .
H7B_3 H 0.201069 0.600746 0.743547 0.028 Uiso 1 1 calc R U . . .
C8_3 C 0.03575(19) 0.60984(13) 0.75539(10) 0.0246(5) Uani 1 1 d . . . . .
H8A_3 H -0.029995 0.629443 0.730081 0.030 Uiso 1 1 calc R U . . .
H8B_3 H 0.037729 0.556541 0.778700 0.030 Uiso 1 1 calc R U . . .
C9_3 C 0.02155(19) 0.66009(13) 0.79402(10) 0.0241(5) Uani 1 1 d . . . . .
C10_3 C -0.0971(2) 0.68849(15) 0.80965(11) 0.0308(6) Uani 1 1 d . . . . .
H10A_3 H -0.126470 0.644102 0.827243 0.046 Uiso 1 1 calc R U . . .
H10B_3 H -0.141118 0.721858 0.775760 0.046 Uiso 1 1 calc R U . . .
H10C_3 H -0.100729 0.717921 0.836088 0.046 Uiso 1 1 calc R U . . .
C11_3 C 0.1317(2) 0.66642(15) 0.86557(10) 0.0294(6) Uani 1 1 d . . . . .
H11A_3 H 0.171351 0.635283 0.901691 0.035 Uiso 1 1 calc R U . . .
H11B_3 H 0.070082 0.708351 0.872302 0.035 Uiso 1 1 calc R U . . .
C12_3 C 0.20910(19) 0.69990(13) 0.82319(9) 0.0245(5) Uani 1 1 d . . . . .
C13_3 C 0.16589(18) 0.72332(13) 0.76914(10) 0.0216(5) Uani 1 1 d . . . . .
C14_3 C 0.22586(18) 0.74033(12) 0.71983(9) 0.0205(5) Uani 1 1 d . . . . .
C15_3 C 0.33464(18) 0.73943(13) 0.72849(9) 0.0216(5) Uani 1 1 d . . . . .
C16_3 C 0.37884(19) 0.71658(14) 0.78351(10) 0.0249(5) Uani 1 1 d . . . . .
C17_3 C 0.3191(2) 0.69766(14) 0.83242(10) 0.0264(5) Uani 1 1 d . . . . .
C18_3 C 0.4548(3) 0.75460(19) 0.90012(12) 0.0497(8) Uani 1 1 d . . . . .
H18A_3 H 0.530517 0.727475 0.914396 0.075 Uiso 1 1 calc R U . . .
H18B_3 H 0.418402 0.788211 0.922738 0.075 Uiso 1 1 calc R U . . .
H18C_3 H 0.456353 0.786002 0.860895 0.075 Uiso 1 1 calc R U . . .
C19_3 C 0.4592(3) 0.58135(17) 0.93603(12) 0.0517(8) Uani 1 1 d . . . . .
H19A_3 H 0.485946 0.574698 0.973589 0.077 Uiso 1 1 calc R U . . .
H19B_3 H 0.522164 0.568800 0.912316 0.077 Uiso 1 1 calc R U . . .
H19C_3 H 0.412658 0.546775 0.938866 0.077 Uiso 1 1 calc R U . . .
C20_3 C 0.2617(2) 0.70426(18) 0.95295(11) 0.0429(7) Uani 1 1 d . . . . .
H20A_3 H 0.290042 0.712051 0.985550 0.064 Uiso 1 1 calc R U . . .
H20B_3 H 0.229031 0.660735 0.965576 0.064 Uiso 1 1 calc R U . . .
H20C_3 H 0.205344 0.751238 0.933023 0.064 Uiso 1 1 calc R U . . .
C21_3 C 0.5015(2) 0.70280(15) 0.77900(10) 0.0289(6) Uani 1 1 d . . . . .
C22_3 C 0.52387(18) 0.72709(13) 0.71857(10) 0.0231(5) Uani 1 1 d . . . . .
C23_3 C 0.42520(18) 0.75159(13) 0.68778(9) 0.0207(5) Uani 1 1 d . . . . .
C24_3 C 0.42627(18) 0.78109(12) 0.62932(9) 0.0202(5) Uani 1 1 d . . . . .
H24_3 H 0.359381 0.801613 0.607757 0.024 Uiso 1 1 calc R U . . .
C25_3 C 0.52699(18) 0.77980(13) 0.60338(9) 0.0212(5) Uani 1 1 d . . . . .
C26_3 C 0.62689(18) 0.74831(13) 0.63502(10) 0.0232(5) Uani 1 1 d . . . . .
C27_3 C 0.62520(19) 0.72414(14) 0.69288(10) 0.0256(5) Uani 1 1 d . . . . .
H27_3 H 0.691677 0.705917 0.714632 0.031 Uiso 1 1 calc R U . . .
C28_3 C 0.4416(2) 0.84519(17) 0.51283(10) 0.0367(7) Uani 1 1 d . . . . .
H28A_3 H 0.461651 0.865700 0.473742 0.055 Uiso 1 1 calc R U . . .
H28B_3 H 0.398130 0.887923 0.526231 0.055 Uiso 1 1 calc R U . . .
H28C_3 H 0.397780 0.809067 0.515153 0.055 Uiso 1 1 calc R U . . .
C29_3 C 0.82207(19) 0.70344(16) 0.63376(12) 0.0371(7) Uani 1 1 d . . . . .
H29A_3 H 0.882499 0.699046 0.607288 0.056 Uiso 1 1 calc R U . . .
H29B_3 H 0.818238 0.651603 0.656186 0.056 Uiso 1 1 calc R U . . .
H29C_3 H 0.835306 0.731237 0.658665 0.056 Uiso 1 1 calc R U . . .
Si1_4 Si 0.78041(6) 0.85755(4) 0.90772(3) 0.03268(17) Uani 1 1 d . . . . .
O1_4 O 1.09614(12) 0.90199(9) 0.76341(6) 0.0229(4) Uani 1 1 d . . . . .
C1_4 C 1.01366(17) 1.01122(13) 0.65028(9) 0.0213(5) Uani 1 1 d . . . . .
O2_4 O 1.05065(13) 0.97883(9) 0.82339(7) 0.0278(4) Uani 1 1 d . . . . .
C2_4 C 1.09001(17) 0.93449(13) 0.64865(9) 0.0200(5) Uani 1 1 d . . . . .
H2_4 H 1.148825 0.905220 0.678405 0.024 Uiso 1 1 calc R U . . .
O3_4 O 1.18437(12) 0.89620(9) 0.56961(7) 0.0246(4) Uani 1 1 d . . . . .
C3_4 C 0.96859(17) 0.93964(12) 0.66295(9) 0.0199(5) Uani 1 1 d . . . . .
H3_4 H 0.922534 0.939803 0.631938 0.024 Uiso 1 1 calc R U . . .
O4_4 O 0.59398(14) 0.89163(11) 0.82013(7) 0.0358(4) Uani 1 1 d . . . . .
C4_4 C 1.11703(17) 0.94318(13) 0.58780(9) 0.0206(5) Uani 1 1 d . . . . .
O5_4 O 0.60837(12) 0.94882(10) 0.55288(7) 0.0264(4) Uani 1 1 d . . . . .
C5_4 C 1.05049(18) 1.02054(13) 0.55488(10) 0.0233(5) Uani 1 1 d . . . . .
H5_4 H 1.047675 1.040617 0.515056 0.028 Uiso 1 1 calc R U . . .
O6_4 O 0.43175(12) 0.96530(10) 0.60822(7) 0.0277(4) Uani 1 1 d . . . . .
C6_4 C 0.99504(18) 1.05776(13) 0.58974(10) 0.0237(5) Uani 1 1 d . . . . .
H6_4 H 0.948071 1.109053 0.577319 0.028 Uiso 1 1 calc R U . . .
C7_4 C 1.00851(19) 1.05421(13) 0.69331(10) 0.0256(5) Uani 1 1 d . . . . .
H7A_4 H 0.945173 1.046528 0.717699 0.031 Uiso 1 1 calc R U . . .
H7B_4 H 0.991655 1.110144 0.672625 0.031 Uiso 1 1 calc R U . . .
C8_4 C 1.10923(19) 1.03358(14) 0.73154(10) 0.0273(5) Uani 1 1 d . . . . .
H8A_4 H 1.176105 1.027583 0.708550 0.033 Uiso 1 1 calc R U . . .
H8B_4 H 1.104229 1.077594 0.745926 0.033 Uiso 1 1 calc R U . . .
C9_4 C 1.12409(19) 0.96071(14) 0.78136(10) 0.0258(5) Uani 1 1 d . . . . .
C10_4 C 1.2419(2) 0.92547(16) 0.80382(11) 0.0352(6) Uani 1 1 d . . . . .
H10A_4 H 1.269000 0.964977 0.811759 0.053 Uiso 1 1 calc R U . . .
H10B_4 H 1.288509 0.905890 0.775778 0.053 Uiso 1 1 calc R U . . .
H10C_4 H 1.244397 0.882756 0.838448 0.053 Uiso 1 1 calc R U . . .
C11_4 C 1.0155(2) 0.91306(14) 0.85845(10) 0.0286(6) Uani 1 1 d . . . . .
H11A_4 H 0.973585 0.925734 0.890651 0.034 Uiso 1 1 calc R U . . .
H11B_4 H 1.080195 0.868079 0.873091 0.034 Uiso 1 1 calc R U . . .
C12_4 C 0.94345(18) 0.89509(13) 0.82177(10) 0.0233(5) Uani 1 1 d . . . . .
C13_4 C 0.98694(18) 0.90175(13) 0.76838(10) 0.0213(5) Uani 1 1 d . . . . .
C14_4 C 0.92846(18) 0.90940(12) 0.72030(9) 0.0201(5) Uani 1 1 d . . . . .
C15_4 C 0.82187(18) 0.90075(12) 0.73089(9) 0.0206(5) Uani 1 1 d . . . . .
C16_4 C 0.77964(18) 0.88889(13) 0.78596(10) 0.0227(5) Uani 1 1 d . . . . .
C17_4 C 0.83684(19) 0.88515(13) 0.83332(10) 0.0250(5) Uani 1 1 d . . . . .
C18_4 C 0.8925(3) 0.8308(2) 0.96161(12) 0.0623(10) Uani 1 1 d . . . . .
H18A_4 H 0.870592 0.800503 0.997822 0.093 Uiso 1 1 calc R U . . .
H18B_4 H 0.904794 0.877900 0.965396 0.093 Uiso 1 1 calc R U . . .
H18C_4 H 0.960676 0.799869 0.949806 0.093 Uiso 1 1 calc R U . . .
C19_4 C 0.6663(3) 0.93530(19) 0.92198(13) 0.0550(9) Uani 1 1 d . . . . .
H19A_4 H 0.636709 0.915613 0.959094 0.082 Uiso 1 1 calc R U . . .
H19B_4 H 0.607812 0.952362 0.893268 0.082 Uiso 1 1 calc R U . . .
H19C_4 H 0.694086 0.979070 0.921122 0.082 Uiso 1 1 calc R U . . .
C20_4 C 0.7407(2) 0.76634(16) 0.91967(11) 0.0408(7) Uani 1 1 d . . . . .
H20A_4 H 0.696259 0.757650 0.953434 0.061 Uiso 1 1 calc R U . . .
H20B_4 H 0.807400 0.722883 0.924681 0.061 Uiso 1 1 calc R U . . .
H20C_4 H 0.697617 0.770470 0.887192 0.061 Uiso 1 1 calc R U . . .
C21_4 C 0.65973(19) 0.89437(13) 0.78200(10) 0.0248(5) Uani 1 1 d . . . . .
C22_4 C 0.63483(18) 0.90989(13) 0.72218(10) 0.0225(5) Uani 1 1 d . . . . .
C23_4 C 0.73132(18) 0.90955(12) 0.69141(10) 0.0206(5) Uani 1 1 d . . . . .
C24_4 C 0.72681(18) 0.91963(13) 0.63417(10) 0.0224(5) Uani 1 1 d . . . . .
H24_4 H 0.792312 0.915244 0.613033 0.027 Uiso 1 1 calc R U . . .
C25_4 C 0.62459(18) 0.93627(13) 0.60826(10) 0.0221(5) Uani 1 1 d . . . . .
C26_4 C 0.52632(18) 0.94353(13) 0.63925(10) 0.0236(5) Uani 1 1 d . . . . .
C27_4 C 0.53260(19) 0.92701(13) 0.69700(10) 0.0248(5) Uani 1 1 d . . . . .
H27_4 H 0.468175 0.927397 0.718870 0.030 Uiso 1 1 calc R U . . .
C28_4 C 0.7037(2) 0.93428(16) 0.51943(10) 0.0323(6) Uani 1 1 d . . . . .
H28A_4 H 0.680541 0.940276 0.481339 0.048 Uiso 1 1 calc R U . . .
H28B_4 H 0.750100 0.881436 0.536227 0.048 Uiso 1 1 calc R U . . .
H28C_4 H 0.745836 0.971170 0.517826 0.048 Uiso 1 1 calc R U . . .
C29_4 C 0.33203(19) 0.98189(16) 0.63781(11) 0.0317(6) Uani 1 1 d . . . . .
H29A_4 H 0.269028 1.002192 0.611348 0.048 Uiso 1 1 calc R U . . .
H29B_4 H 0.333327 1.020488 0.656162 0.048 Uiso 1 1 calc R U . . .
H29C_4 H 0.325174 0.934391 0.666246 0.048 Uiso 1 1 calc R U . . .
C1_7 C -0.1842(7) 0.5298(5) -0.0049(4) 0.057(3) Uani 0.5 1 d D U P A -1
H1A_7 H -0.244523 0.573511 -0.025415 0.086 Uiso 0.5 1 calc R U P A -1
H1B_7 H -0.197570 0.517767 0.035498 0.086 Uiso 0.5 1 calc R U P A -1
H1C_7 H -0.180528 0.484572 -0.016913 0.086 Uiso 0.5 1 calc R U P A -1
C2_7 C -0.0775(5) 0.5507(4) -0.0169(3) 0.051(2) Uani 0.5 1 d D U P A -1
H2A_7 H -0.079490 0.593980 -0.002296 0.061 Uiso 0.5 1 calc R U P A -1
H2B_7 H -0.068167 0.568278 -0.058084 0.061 Uiso 0.5 1 calc R U P A -1
C3_7 C 0.0193(6) 0.4828(4) 0.0096(3) 0.043(2) Uani 0.5 1 d D U P A -1
H3A_7 H 0.010881 0.466201 0.050794 0.052 Uiso 0.5 1 calc R U P A -1
H3B_7 H 0.019805 0.438996 -0.004226 0.052 Uiso 0.5 1 calc R U P A -1
C4_7 C 0.1271(6) 0.5025(4) -0.0037(3) 0.0483(19) Uani 0.5 1 d D U P A -1
H4A_7 H 0.136663 0.516036 -0.044854 0.058 Uiso 0.5 1 calc R U P A -1
H4B_7 H 0.123388 0.548978 0.007444 0.058 Uiso 0.5 1 calc R U P A -1
C5_7 C 0.2264(7) 0.4397(5) 0.0243(4) 0.055(2) Uani 0.5 1 d D U P A -1
H5A_7 H 0.292483 0.457961 0.014072 0.082 Uiso 0.5 1 calc R U P A -1
H5B_7 H 0.233551 0.394209 0.011999 0.082 Uiso 0.5 1 calc R U P A -1
H5C_7 H 0.218341 0.425861 0.065126 0.082 Uiso 0.5 1 calc R U P A -1
C1_5 C 0.3779(3) 0.1151(2) 0.87522(13) 0.0522(8) Uani 1 1 d D U . . .
H1A_5 H 0.363807 0.168020 0.849678 0.078 Uiso 1 1 calc R U . . .
H1B_5 H 0.424225 0.078911 0.856711 0.078 Uiso 1 1 calc R U . . .
H1C_5 H 0.415768 0.110997 0.909379 0.078 Uiso 1 1 calc R U . . .
C2_5 C 0.2674(3) 0.0951(2) 0.89077(15) 0.0691(10) Uani 1 1 d D U . . .
H2A_5 H 0.219494 0.133955 0.907278 0.083 Uiso 1 1 calc R U . . .
H2B_5 H 0.230100 0.099115 0.855998 0.083 Uiso 1 1 calc R U . . .
C3_5 C 0.2790(3) 0.0143(2) 0.93224(14) 0.0615(9) Uani 1 1 d D U . . .
H3A_5 H 0.325109 -0.024615 0.915344 0.074 Uiso 1 1 calc R U . . .
H3B_5 H 0.317898 0.009833 0.966666 0.074 Uiso 1 1 calc R U . . .
C4_5 C 0.1699(3) -0.0040(2) 0.94843(16) 0.0735(11) Uani 1 1 d D U . . .
H4A_5 H 0.130393 0.001354 0.913967 0.088 Uiso 1 1 calc R U . . .
H4B_5 H 0.124252 0.034402 0.965957 0.088 Uiso 1 1 calc R U . . .
C5_5 C 0.1821(4) -0.0855(3) 0.98922(17) 0.1041(17) Uani 1 1 d D U . . .
H5A_5 H 0.109100 -0.094355 0.996905 0.156 Uiso 1 1 calc R U . . .
H5B_5 H 0.217093 -0.090258 1.024411 0.156 Uiso 1 1 calc R U . . .
H5C_5 H 0.227970 -0.123886 0.972403 0.156 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_1 C19_1 1.856(3) . ?
Si1_1 C20_1 1.863(3) . ?
Si1_1 C18_1 1.877(3) . ?
Si1_1 C17_1 1.916(2) . ?
O1_1 C9_1 1.411(3) . ?
O1_1 C11_1 1.446(3) . ?
C1_1 C6_1 1.500(3) . ?
C1_1 C2_1 1.511(3) . ?
C1_1 C7_1 1.525(3) . ?
C1_1 C3_1 1.545(3) . ?
O2_1 C13_1 1.381(3) . ?
O2_1 C9_1 1.451(3) . ?
C2_1 C4_1 1.497(3) . ?
C2_1 C3_1 1.540(3) . ?
C2_1 H2_1 1.0000 . ?
O3_1 C4_1 1.222(3) . ?
C3_1 C14_1 1.486(3) . ?
C3_1 H3_1 1.0000 . ?
O4_1 C21_1 1.218(3) . ?
C4_1 C5_1 1.476(3) . ?
O5_1 C26_1 1.371(3) . ?
O5_1 C29_1 1.428(3) . ?
C5_1 C6_1 1.326(4) . ?
C5_1 H5_1 0.9500 . ?
O6_1 C25_1 1.362(3) . ?
O6_1 C28_1 1.434(3) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.535(3) . ?
C7_1 H7A_1 0.9900 . ?
C7_1 H7B_1 0.9900 . ?
C8_1 C9_1 1.519(3) . ?
C8_1 H8A_1 0.9900 . ?
C8_1 H8B_1 0.9900 . ?
C9_1 C10_1 1.514(3) . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
C11_1 C12_1 1.516(3) . ?
C11_1 H11A_1 0.9900 . ?
C11_1 H11B_1 0.9900 . ?
C12_1 C13_1 1.386(3) . ?
C12_1 C17_1 1.410(3) . ?
C13_1 C14_1 1.404(3) . ?
C14_1 C15_1 1.401(3) . ?
C15_1 C16_1 1.412(3) . ?
C15_1 C23_1 1.503(3) . ?
C16_1 C17_1 1.406(3) . ?
C16_1 C21_1 1.498(3) . ?
C18_1 H18A_1 0.9800 . ?
C18_1 H18B_1 0.9800 . ?
C18_1 H18C_1 0.9800 . ?
C19_1 H19A_1 0.9800 . ?
C19_1 H19B_1 0.9800 . ?
C19_1 H19C_1 0.9800 . ?
C20_1 H20A_1 0.9800 . ?
C20_1 H20B_1 0.9800 . ?
C20_1 H20C_1 0.9800 . ?
C21_1 C22_1 1.476(3) . ?
C22_1 C27_1 1.387(3) . ?
C22_1 C23_1 1.392(3) . ?
C23_1 C24_1 1.394(3) . ?
C24_1 C25_1 1.393(3) . ?
C24_1 H24_1 0.9500 . ?
C25_1 C26_1 1.412(3) . ?
C26_1 C27_1 1.380(3) . ?
C27_1 H27_1 0.9500 . ?
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 . ?
Si1_2 C19_2 1.864(2) . ?
Si1_2 C18_2 1.864(3) . ?
Si1_2 C20_2 1.877(2) . ?
Si1_2 C17_2 1.919(2) . ?
O1_2 C13_2 1.377(3) . ?
O1_2 C9_2 1.448(3) . ?
C1_2 C6_2 1.495(3) . ?
C1_2 C2_2 1.513(3) . ?
C1_2 C7_2 1.525(3) . ?
C1_2 C3_2 1.560(3) . ?
O2_2 C9_2 1.415(3) . ?
O2_2 C11_2 1.449(3) . ?
C2_2 C4_2 1.502(3) . ?
C2_2 C3_2 1.540(3) . ?
C2_2 H2_2 1.0000 . ?
O3_2 C4_2 1.227(3) . ?
C3_2 C14_2 1.483(3) . ?
C3_2 H3_2 1.0000 . ?
O4_2 C25_2 1.362(3) . ?
O4_2 C28_2 1.445(3) . ?
C4_2 C5_2 1.469(3) . ?
O5_2 C26_2 1.369(3) . ?
O5_2 C29_2 1.430(3) . ?
C5_2 C6_2 1.336(3) . ?
C5_2 H5_2 0.9500 . ?
O6_2 C21_2 1.217(3) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.532(3) . ?
C7_2 H7A_2 0.9900 . ?
C7_2 H7B_2 0.9900 . ?
C8_2 C9_2 1.519(3) . ?
C8_2 H8A_2 0.9900 . ?
C8_2 H8B_2 0.9900 . ?
C9_2 C10_2 1.514(3) . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C11_2 C12_2 1.507(3) . ?
C11_2 H11A_2 0.9900 . ?
C11_2 H11B_2 0.9900 . ?
C12_2 C13_2 1.393(3) . ?
C12_2 C17_2 1.409(3) . ?
C13_2 C14_2 1.405(3) . ?
C14_2 C15_2 1.399(3) . ?
C15_2 C16_2 1.417(3) . ?
C15_2 C23_2 1.504(3) . ?
C16_2 C17_2 1.406(3) . ?
C16_2 C21_2 1.500(3) . ?
C18_2 H18A_2 0.9800 . ?
C18_2 H18B_2 0.9800 . ?
C18_2 H18C_2 0.9800 . ?
C19_2 H19A_2 0.9800 . ?
C19_2 H19B_2 0.9800 . ?
C19_2 H19C_2 0.9800 . ?
C20_2 H20A_2 0.9800 . ?
C20_2 H20B_2 0.9800 . ?
C20_2 H20C_2 0.9800 . ?
C21_2 C22_2 1.479(3) . ?
C22_2 C27_2 1.392(3) . ?
C22_2 C23_2 1.394(3) . ?
C23_2 C24_2 1.393(3) . ?
C24_2 C25_2 1.388(3) . ?
C24_2 H24_2 0.9500 . ?
C25_2 C26_2 1.418(3) . ?
C26_2 C27_2 1.380(3) . ?
C27_2 H27_2 0.9500 . ?
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 . ?
Si1_3 C19_3 1.849(3) . ?
Si1_3 C18_3 1.857(3) . ?
Si1_3 C20_3 1.874(3) . ?
Si1_3 C17_3 1.907(2) . ?
O1_3 C13_3 1.379(3) . ?
O1_3 C9_3 1.454(3) . ?
C1_3 C6_3 1.493(3) . ?
C1_3 C2_3 1.508(3) . ?
C1_3 C7_3 1.530(3) . ?
C1_3 C3_3 1.551(3) . ?
O2_3 C9_3 1.411(3) . ?
O2_3 C11_3 1.448(3) . ?
C2_3 C4_3 1.496(3) . ?
C2_3 C3_3 1.531(3) . ?
C2_3 H2_3 1.0000 . ?
O3_3 C4_3 1.219(3) . ?
C3_3 C14_3 1.480(3) . ?
C3_3 H3_3 1.0000 . ?
O4_3 C25_3 1.360(3) . ?
O4_3 C28_3 1.428(3) . ?
C4_3 C5_3 1.480(3) . ?
O5_3 C26_3 1.379(3) . ?
O5_3 C29_3 1.419(3) . ?
C5_3 C6_3 1.335(3) . ?
C5_3 H5_3 0.9500 . ?
O6_3 C21_3 1.222(3) . ?
C6_3 H6_3 0.9500 . ?
C7_3 C8_3 1.526(3) . ?
C7_3 H7A_3 0.9900 . ?
C7_3 H7B_3 0.9900 . ?
C8_3 C9_3 1.524(3) . ?
C8_3 H8A_3 0.9900 . ?
C8_3 H8B_3 0.9900 . ?
C9_3 C10_3 1.513(3) . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?
C11_3 C12_3 1.510(3) . ?
C11_3 H11A_3 0.9900 . ?
C11_3 H11B_3 0.9900 . ?
C12_3 C13_3 1.385(3) . ?
C12_3 C17_3 1.411(3) . ?
C13_3 C14_3 1.403(3) . ?
C14_3 C15_3 1.400(3) . ?
C15_3 C16_3 1.412(3) . ?
C15_3 C23_3 1.500(3) . ?
C16_3 C17_3 1.398(3) . ?
C16_3 C21_3 1.500(3) . ?
C18_3 H18A_3 0.9800 . ?
C18_3 H18B_3 0.9800 . ?
C18_3 H18C_3 0.9800 . ?
C19_3 H19A_3 0.9800 . ?
C19_3 H19B_3 0.9800 . ?
C19_3 H19C_3 0.9800 . ?
C20_3 H20A_3 0.9800 . ?
C20_3 H20B_3 0.9800 . ?
C20_3 H20C_3 0.9800 . ?
C21_3 C22_3 1.472(3) . ?
C22_3 C27_3 1.389(3) . ?
C22_3 C23_3 1.395(3) . ?
C23_3 C24_3 1.396(3) . ?
C24_3 C25_3 1.387(3) . ?
C24_3 H24_3 0.9500 . ?
C25_3 C26_3 1.412(3) . ?
C26_3 C27_3 1.378(3) . ?
C27_3 H27_3 0.9500 . ?
C28_3 H28A_3 0.9800 . ?
C28_3 H28B_3 0.9800 . ?
C28_3 H28C_3 0.9800 . ?
C29_3 H29A_3 0.9800 . ?
C29_3 H29B_3 0.9800 . ?
C29_3 H29C_3 0.9800 . ?
Si1_4 C19_4 1.852(3) . ?
Si1_4 C20_4 1.861(3) . ?
Si1_4 C18_4 1.874(3) . ?
Si1_4 C17_4 1.919(2) . ?
O1_4 C13_4 1.378(3) . ?
O1_4 C9_4 1.453(3) . ?
C1_4 C6_4 1.494(3) . ?
C1_4 C2_4 1.510(3) . ?
C1_4 C7_4 1.527(3) . ?
C1_4 C3_4 1.550(3) . ?
O2_4 C9_4 1.414(3) . ?
O2_4 C11_4 1.448(3) . ?
C2_4 C4_4 1.508(3) . ?
C2_4 C3_4 1.535(3) . ?
C2_4 H2_4 1.0000 . ?
O3_4 C4_4 1.222(3) . ?
C3_4 C14_4 1.485(3) . ?
C3_4 H3_4 1.0000 . ?
O4_4 C21_4 1.222(3) . ?
C4_4 C5_4 1.475(3) . ?
O5_4 C25_4 1.352(3) . ?
O5_4 C28_4 1.432(3) . ?
C5_4 C6_4 1.330(3) . ?
C5_4 H5_4 0.9500 . ?
O6_4 C26_4 1.360(3) . ?
O6_4 C29_4 1.425(3) . ?
C6_4 H6_4 0.9500 . ?
C7_4 C8_4 1.529(3) . ?
C7_4 H7A_4 0.9900 . ?
C7_4 H7B_4 0.9900 . ?
C8_4 C9_4 1.520(3) . ?
C8_4 H8A_4 0.9900 . ?
C8_4 H8B_4 0.9900 . ?
C9_4 C10_4 1.515(3) . ?
C10_4 H10A_4 0.9800 . ?
C10_4 H10B_4 0.9800 . ?
C10_4 H10C_4 0.9800 . ?
C11_4 C12_4 1.506(3) . ?
C11_4 H11A_4 0.9900 . ?
C11_4 H11B_4 0.9900 . ?
C12_4 C13_4 1.394(3) . ?
C12_4 C17_4 1.411(3) . ?
C13_4 C14_4 1.403(3) . ?
C14_4 C15_4 1.400(3) . ?
C15_4 C16_4 1.420(3) . ?
C15_4 C23_4 1.502(3) . ?
C16_4 C17_4 1.403(3) . ?
C16_4 C21_4 1.497(3) . ?
C18_4 H18A_4 0.9800 . ?
C18_4 H18B_4 0.9800 . ?
C18_4 H18C_4 0.9800 . ?
C19_4 H19A_4 0.9800 . ?
C19_4 H19B_4 0.9800 . ?
C19_4 H19C_4 0.9800 . ?
C20_4 H20A_4 0.9800 . ?
C20_4 H20B_4 0.9800 . ?
C20_4 H20C_4 0.9800 . ?
C21_4 C22_4 1.473(3) . ?
C22_4 C27_4 1.385(3) . ?
C22_4 C23_4 1.398(3) . ?
C23_4 C24_4 1.389(3) . ?
C24_4 C25_4 1.394(3) . ?
C24_4 H24_4 0.9500 . ?
C25_4 C26_4 1.416(3) . ?
C26_4 C27_4 1.385(3) . ?
C27_4 H27_4 0.9500 . ?
C28_4 H28A_4 0.9800 . ?
C28_4 H28B_4 0.9800 . ?
C28_4 H28C_4 0.9800 . ?
C29_4 H29A_4 0.9800 . ?
C29_4 H29B_4 0.9800 . ?
C29_4 H29C_4 0.9800 . ?
C1_7 C2_7 1.495(10) . ?
C1_7 H1A_7 0.9800 . ?
C1_7 H1B_7 0.9800 . ?
C1_7 H1C_7 0.9800 . ?
C2_7 C3_7 1.509(8) . ?
C2_7 H2A_7 0.9900 . ?
C2_7 H2B_7 0.9900 . ?
C3_7 C4_7 1.501(9) . ?
C3_7 H3A_7 0.9900 . ?
C3_7 H3B_7 0.9900 . ?
C4_7 C5_7 1.495(8) . ?
C4_7 H4A_7 0.9900 . ?
C4_7 H4B_7 0.9900 . ?
C5_7 H5A_7 0.9800 . ?
C5_7 H5B_7 0.9800 . ?
C5_7 H5C_7 0.9800 . ?
C1_5 C2_5 1.542(4) . ?
C1_5 H1A_5 0.9800 . ?
C1_5 H1B_5 0.9800 . ?
C1_5 H1C_5 0.9800 . ?
C2_5 C3_5 1.531(4) . ?
C2_5 H2A_5 0.9900 . ?
C2_5 H2B_5 0.9900 . ?
C3_5 C4_5 1.513(5) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3B_5 0.9900 . ?
C4_5 C5_5 1.534(5) . ?
C4_5 H4A_5 0.9900 . ?
C4_5 H4B_5 0.9900 . ?
C5_5 H5A_5 0.9800 . ?
C5_5 H5B_5 0.9800 . ?
C5_5 H5C_5 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
C19_1 Si1_1 C20_1 111.98(13) . . ?
C19_1 Si1_1 C18_1 107.91(13) . . ?
C20_1 Si1_1 C18_1 103.76(12) . . ?
C19_1 Si1_1 C17_1 110.11(11) . . ?
C20_1 Si1_1 C17_1 112.74(11) . . ?
C18_1 Si1_1 C17_1 110.06(11) . . ?
C9_1 O1_1 C11_1 113.22(18) . . ?
C6_1 C1_1 C2_1 103.33(19) . . ?
C6_1 C1_1 C7_1 119.0(2) . . ?
C2_1 C1_1 C7_1 128.3(2) . . ?
C6_1 C1_1 C3_1 110.49(19) . . ?
C2_1 C1_1 C3_1 60.52(14) . . ?
C7_1 C1_1 C3_1 121.46(19) . . ?
C13_1 O2_1 C9_1 115.84(17) . . ?
C4_1 C2_1 C1_1 106.81(19) . . ?
C4_1 C2_1 C3_1 114.46(19) . . ?
C1_1 C2_1 C3_1 60.82(14) . . ?
C4_1 C2_1 H2_1 120.0 . . ?
C1_1 C2_1 H2_1 120.0 . . ?
C3_1 C2_1 H2_1 120.0 . . ?
C14_1 C3_1 C2_1 124.42(19) . . ?
C14_1 C3_1 C1_1 118.04(19) . . ?
C2_1 C3_1 C1_1 58.66(14) . . ?
C14_1 C3_1 H3_1 114.7 . . ?
C2_1 C3_1 H3_1 114.7 . . ?
C1_1 C3_1 H3_1 114.7 . . ?
O3_1 C4_1 C5_1 127.0(2) . . ?
O3_1 C4_1 C2_1 126.2(2) . . ?
C5_1 C4_1 C2_1 106.8(2) . . ?
C26_1 O5_1 C29_1 116.00(18) . . ?
C6_1 C5_1 C4_1 109.6(2) . . ?
C6_1 C5_1 H5_1 125.2 . . ?
C4_1 C5_1 H5_1 125.2 . . ?
C25_1 O6_1 C28_1 117.10(17) . . ?
C5_1 C6_1 C1_1 113.4(2) . . ?
C5_1 C6_1 H6_1 123.3 . . ?
C1_1 C6_1 H6_1 123.3 . . ?
C1_1 C7_1 C8_1 117.3(2) . . ?
C1_1 C7_1 H7A_1 108.0 . . ?
C8_1 C7_1 H7A_1 108.0 . . ?
C1_1 C7_1 H7B_1 108.0 . . ?
C8_1 C7_1 H7B_1 108.0 . . ?
H7A_1 C7_1 H7B_1 107.2 . . ?
C9_1 C8_1 C7_1 114.86(19) . . ?
C9_1 C8_1 H8A_1 108.6 . . ?
C7_1 C8_1 H8A_1 108.6 . . ?
C9_1 C8_1 H8B_1 108.6 . . ?
C7_1 C8_1 H8B_1 108.6 . . ?
H8A_1 C8_1 H8B_1 107.5 . . ?
O1_1 C9_1 O2_1 108.70(18) . . ?
O1_1 C9_1 C10_1 111.9(2) . . ?
O2_1 C9_1 C10_1 105.92(19) . . ?
O1_1 C9_1 C8_1 108.83(19) . . ?
O2_1 C9_1 C8_1 108.67(19) . . ?
C10_1 C9_1 C8_1 112.7(2) . . ?
C9_1 C10_1 H10A_1 109.5 . . ?
C9_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C9_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
O1_1 C11_1 C12_1 106.70(19) . . ?
O1_1 C11_1 H11A_1 110.4 . . ?
C12_1 C11_1 H11A_1 110.4 . . ?
O1_1 C11_1 H11B_1 110.4 . . ?
C12_1 C11_1 H11B_1 110.4 . . ?
H11A_1 C11_1 H11B_1 108.6 . . ?
C13_1 C12_1 C17_1 120.6(2) . . ?
C13_1 C12_1 C11_1 110.5(2) . . ?
C17_1 C12_1 C11_1 128.4(2) . . ?
O2_1 C13_1 C12_1 116.16(19) . . ?
O2_1 C13_1 C14_1 118.5(2) . . ?
C12_1 C13_1 C14_1 125.3(2) . . ?
C15_1 C14_1 C13_1 114.2(2) . . ?
C15_1 C14_1 C3_1 124.0(2) . . ?
C13_1 C14_1 C3_1 121.16(19) . . ?
C14_1 C15_1 C16_1 120.1(2) . . ?
C14_1 C15_1 C23_1 131.8(2) . . ?
C16_1 C15_1 C23_1 108.18(18) . . ?
C17_1 C16_1 C15_1 125.3(2) . . ?
C17_1 C16_1 C21_1 126.5(2) . . ?
C15_1 C16_1 C21_1 108.07(19) . . ?
C16_1 C17_1 C12_1 113.6(2) . . ?
C16_1 C17_1 Si1_1 122.58(17) . . ?
C12_1 C17_1 Si1_1 123.70(17) . . ?
Si1_1 C18_1 H18A_1 109.5 . . ?
Si1_1 C18_1 H18B_1 109.5 . . ?
H18A_1 C18_1 H18B_1 109.5 . . ?
Si1_1 C18_1 H18C_1 109.5 . . ?
H18A_1 C18_1 H18C_1 109.5 . . ?
H18B_1 C18_1 H18C_1 109.5 . . ?
Si1_1 C19_1 H19A_1 109.5 . . ?
Si1_1 C19_1 H19B_1 109.5 . . ?
H19A_1 C19_1 H19B_1 109.5 . . ?
Si1_1 C19_1 H19C_1 109.5 . . ?
H19A_1 C19_1 H19C_1 109.5 . . ?
H19B_1 C19_1 H19C_1 109.5 . . ?
Si1_1 C20_1 H20A_1 109.5 . . ?
Si1_1 C20_1 H20B_1 109.5 . . ?
H20A_1 C20_1 H20B_1 109.5 . . ?
Si1_1 C20_1 H20C_1 109.5 . . ?
H20A_1 C20_1 H20C_1 109.5 . . ?
H20B_1 C20_1 H20C_1 109.5 . . ?
O4_1 C21_1 C22_1 126.5(2) . . ?
O4_1 C21_1 C16_1 127.6(2) . . ?
C22_1 C21_1 C16_1 105.97(18) . . ?
C27_1 C22_1 C23_1 123.0(2) . . ?
C27_1 C22_1 C21_1 127.2(2) . . ?
C23_1 C22_1 C21_1 109.72(19) . . ?
C22_1 C23_1 C24_1 118.6(2) . . ?
C22_1 C23_1 C15_1 108.01(19) . . ?
C24_1 C23_1 C15_1 133.4(2) . . ?
C25_1 C24_1 C23_1 119.2(2) . . ?
C25_1 C24_1 H24_1 120.4 . . ?
C23_1 C24_1 H24_1 120.4 . . ?
O6_1 C25_1 C24_1 124.3(2) . . ?
O6_1 C25_1 C26_1 114.68(19) . . ?
C24_1 C25_1 C26_1 121.0(2) . . ?
O5_1 C26_1 C27_1 125.2(2) . . ?
O5_1 C26_1 C25_1 115.0(2) . . ?
C27_1 C26_1 C25_1 119.7(2) . . ?
C26_1 C27_1 C22_1 118.4(2) . . ?
C26_1 C27_1 H27_1 120.8 . . ?
C22_1 C27_1 H27_1 120.8 . . ?
O6_1 C28_1 H28A_1 109.5 . . ?
O6_1 C28_1 H28B_1 109.5 . . ?
H28A_1 C28_1 H28B_1 109.5 . . ?
O6_1 C28_1 H28C_1 109.5 . . ?
H28A_1 C28_1 H28C_1 109.5 . . ?
H28B_1 C28_1 H28C_1 109.5 . . ?
O5_1 C29_1 H29A_1 109.5 . . ?
O5_1 C29_1 H29B_1 109.5 . . ?
H29A_1 C29_1 H29B_1 109.5 . . ?
O5_1 C29_1 H29C_1 109.5 . . ?
H29A_1 C29_1 H29C_1 109.5 . . ?
H29B_1 C29_1 H29C_1 109.5 . . ?
C19_2 Si1_2 C18_2 114.29(12) . . ?
C19_2 Si1_2 C20_2 105.62(12) . . ?
C18_2 Si1_2 C20_2 103.85(12) . . ?
C19_2 Si1_2 C17_2 110.89(11) . . ?
C18_2 Si1_2 C17_2 109.73(11) . . ?
C20_2 Si1_2 C17_2 112.25(11) . . ?
C13_2 O1_2 C9_2 116.09(16) . . ?
C6_2 C1_2 C2_2 103.54(18) . . ?
C6_2 C1_2 C7_2 119.03(19) . . ?
C2_2 C1_2 C7_2 128.26(19) . . ?
C6_2 C1_2 C3_2 110.80(18) . . ?
C2_2 C1_2 C3_2 60.15(14) . . ?
C7_2 C1_2 C3_2 121.18(19) . . ?
C9_2 O2_2 C11_2 113.13(17) . . ?
C4_2 C2_2 C1_2 106.52(18) . . ?
C4_2 C2_2 C3_2 113.52(18) . . ?
C1_2 C2_2 C3_2 61.45(14) . . ?
C4_2 C2_2 H2_2 120.3 . . ?
C1_2 C2_2 H2_2 120.3 . . ?
C3_2 C2_2 H2_2 120.3 . . ?
C14_2 C3_2 C2_2 124.40(19) . . ?
C14_2 C3_2 C1_2 117.74(18) . . ?
C2_2 C3_2 C1_2 58.40(14) . . ?
C14_2 C3_2 H3_2 114.8 . . ?
C2_2 C3_2 H3_2 114.8 . . ?
C1_2 C3_2 H3_2 114.8 . . ?
C25_2 O4_2 C28_2 117.22(16) . . ?
O3_2 C4_2 C5_2 126.9(2) . . ?
O3_2 C4_2 C2_2 125.9(2) . . ?
C5_2 C4_2 C2_2 107.20(19) . . ?
C26_2 O5_2 C29_2 116.56(17) . . ?
C6_2 C5_2 C4_2 109.3(2) . . ?
C6_2 C5_2 H5_2 125.3 . . ?
C4_2 C5_2 H5_2 125.3 . . ?
C5_2 C6_2 C1_2 113.4(2) . . ?
C5_2 C6_2 H6_2 123.3 . . ?
C1_2 C6_2 H6_2 123.3 . . ?
C1_2 C7_2 C8_2 117.42(19) . . ?
C1_2 C7_2 H7A_2 107.9 . . ?
C8_2 C7_2 H7A_2 107.9 . . ?
C1_2 C7_2 H7B_2 107.9 . . ?
C8_2 C7_2 H7B_2 107.9 . . ?
H7A_2 C7_2 H7B_2 107.2 . . ?
C9_2 C8_2 C7_2 115.61(18) . . ?
C9_2 C8_2 H8A_2 108.4 . . ?
C7_2 C8_2 H8A_2 108.4 . . ?
C9_2 C8_2 H8B_2 108.4 . . ?
C7_2 C8_2 H8B_2 108.4 . . ?
H8A_2 C8_2 H8B_2 107.4 . . ?
O2_2 C9_2 O1_2 108.94(17) . . ?
O2_2 C9_2 C10_2 112.18(19) . . ?
O1_2 C9_2 C10_2 106.10(18) . . ?
O2_2 C9_2 C8_2 108.39(19) . . ?
O1_2 C9_2 C8_2 108.49(17) . . ?
C10_2 C9_2 C8_2 112.62(19) . . ?
C9_2 C10_2 H10A_2 109.5 . . ?
C9_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C9_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
O2_2 C11_2 C12_2 107.40(18) . . ?
O2_2 C11_2 H11A_2 110.2 . . ?
C12_2 C11_2 H11A_2 110.2 . . ?
O2_2 C11_2 H11B_2 110.2 . . ?
C12_2 C11_2 H11B_2 110.2 . . ?
H11A_2 C11_2 H11B_2 108.5 . . ?
C13_2 C12_2 C17_2 120.7(2) . . ?
C13_2 C12_2 C11_2 110.36(19) . . ?
C17_2 C12_2 C11_2 128.6(2) . . ?
O1_2 C13_2 C12_2 116.30(19) . . ?
O1_2 C13_2 C14_2 118.55(19) . . ?
C12_2 C13_2 C14_2 125.14(19) . . ?
C15_2 C14_2 C13_2 114.01(19) . . ?
C15_2 C14_2 C3_2 124.0(2) . . ?
C13_2 C14_2 C3_2 121.38(19) . . ?
C14_2 C15_2 C16_2 120.6(2) . . ?
C14_2 C15_2 C23_2 131.1(2) . . ?
C16_2 C15_2 C23_2 108.30(18) . . ?
C17_2 C16_2 C15_2 124.65(19) . . ?
C17_2 C16_2 C21_2 127.5(2) . . ?
C15_2 C16_2 C21_2 107.80(18) . . ?
C16_2 C17_2 C12_2 113.9(2) . . ?
C16_2 C17_2 Si1_2 121.50(16) . . ?
C12_2 C17_2 Si1_2 124.45(17) . . ?
Si1_2 C18_2 H18A_2 109.5 . . ?
Si1_2 C18_2 H18B_2 109.5 . . ?
H18A_2 C18_2 H18B_2 109.5 . . ?
Si1_2 C18_2 H18C_2 109.5 . . ?
H18A_2 C18_2 H18C_2 109.5 . . ?
H18B_2 C18_2 H18C_2 109.5 . . ?
Si1_2 C19_2 H19A_2 109.5 . . ?
Si1_2 C19_2 H19B_2 109.5 . . ?
H19A_2 C19_2 H19B_2 109.5 . . ?
Si1_2 C19_2 H19C_2 109.5 . . ?
H19A_2 C19_2 H19C_2 109.5 . . ?
H19B_2 C19_2 H19C_2 109.5 . . ?
Si1_2 C20_2 H20A_2 109.5 . . ?
Si1_2 C20_2 H20B_2 109.5 . . ?
H20A_2 C20_2 H20B_2 109.5 . . ?
Si1_2 C20_2 H20C_2 109.5 . . ?
H20A_2 C20_2 H20C_2 109.5 . . ?
H20B_2 C20_2 H20C_2 109.5 . . ?
O6_2 C21_2 C22_2 126.4(2) . . ?
O6_2 C21_2 C16_2 127.4(2) . . ?
C22_2 C21_2 C16_2 106.16(18) . . ?
C27_2 C22_2 C23_2 122.5(2) . . ?
C27_2 C22_2 C21_2 127.9(2) . . ?
C23_2 C22_2 C21_2 109.61(18) . . ?
C24_2 C23_2 C22_2 119.08(19) . . ?
C24_2 C23_2 C15_2 132.9(2) . . ?
C22_2 C23_2 C15_2 107.99(18) . . ?
C25_2 C24_2 C23_2 119.0(2) . . ?
C25_2 C24_2 H24_2 120.5 . . ?
C23_2 C24_2 H24_2 120.5 . . ?
O4_2 C25_2 C24_2 123.9(2) . . ?
O4_2 C25_2 C26_2 114.90(18) . . ?
C24_2 C25_2 C26_2 121.2(2) . . ?
O5_2 C26_2 C27_2 125.75(19) . . ?
O5_2 C26_2 C25_2 114.73(19) . . ?
C27_2 C26_2 C25_2 119.52(19) . . ?
C26_2 C27_2 C22_2 118.5(2) . . ?
C26_2 C27_2 H27_2 120.7 . . ?
C22_2 C27_2 H27_2 120.7 . . ?
O4_2 C28_2 H28A_2 109.5 . . ?
O4_2 C28_2 H28B_2 109.5 . . ?
H28A_2 C28_2 H28B_2 109.5 . . ?
O4_2 C28_2 H28C_2 109.5 . . ?
H28A_2 C28_2 H28C_2 109.5 . . ?
H28B_2 C28_2 H28C_2 109.5 . . ?
O5_2 C29_2 H29A_2 109.5 . . ?
O5_2 C29_2 H29B_2 109.5 . . ?
H29A_2 C29_2 H29B_2 109.5 . . ?
O5_2 C29_2 H29C_2 109.5 . . ?
H29A_2 C29_2 H29C_2 109.5 . . ?
H29B_2 C29_2 H29C_2 109.5 . . ?
C19_3 Si1_3 C18_3 113.66(15) . . ?
C19_3 Si1_3 C20_3 107.44(15) . . ?
C18_3 Si1_3 C20_3 104.57(14) . . ?
C19_3 Si1_3 C17_3 111.01(12) . . ?
C18_3 Si1_3 C17_3 110.28(12) . . ?
C20_3 Si1_3 C17_3 109.60(12) . . ?
C13_3 O1_3 C9_3 115.86(16) . . ?
C6_3 C1_3 C2_3 103.87(18) . . ?
C6_3 C1_3 C7_3 118.34(19) . . ?
C2_3 C1_3 C7_3 129.39(19) . . ?
C6_3 C1_3 C3_3 110.00(18) . . ?
C2_3 C1_3 C3_3 60.06(14) . . ?
C7_3 C1_3 C3_3 121.59(19) . . ?
C9_3 O2_3 C11_3 113.58(18) . . ?
C4_3 C2_3 C1_3 106.53(19) . . ?
C4_3 C2_3 C3_3 113.72(19) . . ?
C1_3 C2_3 C3_3 61.37(14) . . ?
C4_3 C2_3 H2_3 120.2 . . ?
C1_3 C2_3 H2_3 120.2 . . ?
C3_3 C2_3 H2_3 120.2 . . ?
C14_3 C3_3 C2_3 124.7(2) . . ?
C14_3 C3_3 C1_3 117.62(18) . . ?
C2_3 C3_3 C1_3 58.56(14) . . ?
C14_3 C3_3 H3_3 114.7 . . ?
C2_3 C3_3 H3_3 114.7 . . ?
C1_3 C3_3 H3_3 114.7 . . ?
C25_3 O4_3 C28_3 117.30(18) . . ?
O3_3 C4_3 C5_3 127.3(2) . . ?
O3_3 C4_3 C2_3 125.5(2) . . ?
C5_3 C4_3 C2_3 107.03(19) . . ?
C26_3 O5_3 C29_3 115.96(19) . . ?
C6_3 C5_3 C4_3 108.9(2) . . ?
C6_3 C5_3 H5_3 125.5 . . ?
C4_3 C5_3 H5_3 125.5 . . ?
C5_3 C6_3 C1_3 113.2(2) . . ?
C5_3 C6_3 H6_3 123.4 . . ?
C1_3 C6_3 H6_3 123.4 . . ?
C8_3 C7_3 C1_3 118.33(19) . . ?
C8_3 C7_3 H7A_3 107.7 . . ?
C1_3 C7_3 H7A_3 107.7 . . ?
C8_3 C7_3 H7B_3 107.7 . . ?
C1_3 C7_3 H7B_3 107.7 . . ?
H7A_3 C7_3 H7B_3 107.1 . . ?
C9_3 C8_3 C7_3 115.7(2) . . ?
C9_3 C8_3 H8A_3 108.4 . . ?
C7_3 C8_3 H8A_3 108.4 . . ?
C9_3 C8_3 H8B_3 108.4 . . ?
C7_3 C8_3 H8B_3 108.4 . . ?
H8A_3 C8_3 H8B_3 107.4 . . ?
O2_3 C9_3 O1_3 109.16(18) . . ?
O2_3 C9_3 C10_3 111.47(19) . . ?
O1_3 C9_3 C10_3 105.83(18) . . ?
O2_3 C9_3 C8_3 108.66(18) . . ?
O1_3 C9_3 C8_3 108.51(18) . . ?
C10_3 C9_3 C8_3 113.1(2) . . ?
C9_3 C10_3 H10A_3 109.5 . . ?
C9_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
C9_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
O2_3 C11_3 C12_3 106.72(19) . . ?
O2_3 C11_3 H11A_3 110.4 . . ?
C12_3 C11_3 H11A_3 110.4 . . ?
O2_3 C11_3 H11B_3 110.4 . . ?
C12_3 C11_3 H11B_3 110.4 . . ?
H11A_3 C11_3 H11B_3 108.6 . . ?
C13_3 C12_3 C17_3 120.6(2) . . ?
C13_3 C12_3 C11_3 110.9(2) . . ?
C17_3 C12_3 C11_3 127.6(2) . . ?
O1_3 C13_3 C12_3 116.4(2) . . ?
O1_3 C13_3 C14_3 118.47(19) . . ?
C12_3 C13_3 C14_3 125.1(2) . . ?
C15_3 C14_3 C13_3 114.5(2) . . ?
C15_3 C14_3 C3_3 122.8(2) . . ?
C13_3 C14_3 C3_3 121.2(2) . . ?
C14_3 C15_3 C16_3 120.4(2) . . ?
C14_3 C15_3 C23_3 130.9(2) . . ?
C16_3 C15_3 C23_3 108.35(19) . . ?
C17_3 C16_3 C15_3 124.4(2) . . ?
C17_3 C16_3 C21_3 127.3(2) . . ?
C15_3 C16_3 C21_3 107.4(2) . . ?
C16_3 C17_3 C12_3 114.6(2) . . ?
C16_3 C17_3 Si1_3 121.76(18) . . ?
C12_3 C17_3 Si1_3 123.20(18) . . ?
Si1_3 C18_3 H18A_3 109.5 . . ?
Si1_3 C18_3 H18B_3 109.5 . . ?
H18A_3 C18_3 H18B_3 109.5 . . ?
Si1_3 C18_3 H18C_3 109.5 . . ?
H18A_3 C18_3 H18C_3 109.5 . . ?
H18B_3 C18_3 H18C_3 109.5 . . ?
Si1_3 C19_3 H19A_3 109.5 . . ?
Si1_3 C19_3 H19B_3 109.5 . . ?
H19A_3 C19_3 H19B_3 109.5 . . ?
Si1_3 C19_3 H19C_3 109.5 . . ?
H19A_3 C19_3 H19C_3 109.5 . . ?
H19B_3 C19_3 H19C_3 109.5 . . ?
Si1_3 C20_3 H20A_3 109.5 . . ?
Si1_3 C20_3 H20B_3 109.5 . . ?
H20A_3 C20_3 H20B_3 109.5 . . ?
Si1_3 C20_3 H20C_3 109.5 . . ?
H20A_3 C20_3 H20C_3 109.5 . . ?
H20B_3 C20_3 H20C_3 109.5 . . ?
O6_3 C21_3 C22_3 127.0(2) . . ?
O6_3 C21_3 C16_3 126.6(2) . . ?
C22_3 C21_3 C16_3 106.23(19) . . ?
C27_3 C22_3 C23_3 122.1(2) . . ?
C27_3 C22_3 C21_3 128.2(2) . . ?
C23_3 C22_3 C21_3 109.6(2) . . ?
C22_3 C23_3 C24_3 119.3(2) . . ?
C22_3 C23_3 C15_3 107.83(19) . . ?
C24_3 C23_3 C15_3 132.8(2) . . ?
C25_3 C24_3 C23_3 118.7(2) . . ?
C25_3 C24_3 H24_3 120.7 . . ?
C23_3 C24_3 H24_3 120.7 . . ?
O4_3 C25_3 C24_3 124.4(2) . . ?
O4_3 C25_3 C26_3 114.47(19) . . ?
C24_3 C25_3 C26_3 121.1(2) . . ?
C27_3 C26_3 O5_3 125.1(2) . . ?
C27_3 C26_3 C25_3 120.1(2) . . ?
O5_3 C26_3 C25_3 114.8(2) . . ?
C26_3 C27_3 C22_3 118.3(2) . . ?
C26_3 C27_3 H27_3 120.8 . . ?
C22_3 C27_3 H27_3 120.8 . . ?
O4_3 C28_3 H28A_3 109.5 . . ?
O4_3 C28_3 H28B_3 109.5 . . ?
H28A_3 C28_3 H28B_3 109.5 . . ?
O4_3 C28_3 H28C_3 109.5 . . ?
H28A_3 C28_3 H28C_3 109.5 . . ?
H28B_3 C28_3 H28C_3 109.5 . . ?
O5_3 C29_3 H29A_3 109.5 . . ?
O5_3 C29_3 H29B_3 109.5 . . ?
H29A_3 C29_3 H29B_3 109.5 . . ?
O5_3 C29_3 H29C_3 109.5 . . ?
H29A_3 C29_3 H29C_3 109.5 . . ?
H29B_3 C29_3 H29C_3 109.5 . . ?
C19_4 Si1_4 C20_4 112.30(14) . . ?
C19_4 Si1_4 C18_4 107.57(17) . . ?
C20_4 Si1_4 C18_4 103.87(15) . . ?
C19_4 Si1_4 C17_4 113.88(12) . . ?
C20_4 Si1_4 C17_4 108.18(12) . . ?
C18_4 Si1_4 C17_4 110.58(12) . . ?
C13_4 O1_4 C9_4 115.60(17) . . ?
C6_4 C1_4 C2_4 103.63(19) . . ?
C6_4 C1_4 C7_4 118.04(19) . . ?
C2_4 C1_4 C7_4 129.44(19) . . ?
C6_4 C1_4 C3_4 110.58(19) . . ?
C2_4 C1_4 C3_4 60.20(14) . . ?
C7_4 C1_4 C3_4 121.66(19) . . ?
C9_4 O2_4 C11_4 112.83(18) . . ?
C4_4 C2_4 C1_4 106.41(18) . . ?
C4_4 C2_4 C3_4 115.03(18) . . ?
C1_4 C2_4 C3_4 61.18(14) . . ?
C4_4 C2_4 H2_4 119.9 . . ?
C1_4 C2_4 H2_4 119.9 . . ?
C3_4 C2_4 H2_4 119.9 . . ?
C14_4 C3_4 C2_4 124.52(19) . . ?
C14_4 C3_4 C1_4 117.98(19) . . ?
C2_4 C3_4 C1_4 58.61(14) . . ?
C14_4 C3_4 H3_4 114.6 . . ?
C2_4 C3_4 H3_4 114.6 . . ?
C1_4 C3_4 H3_4 114.6 . . ?
O3_4 C4_4 C5_4 126.7(2) . . ?
O3_4 C4_4 C2_4 126.4(2) . . ?
C5_4 C4_4 C2_4 106.86(19) . . ?
C25_4 O5_4 C28_4 117.80(18) . . ?
C6_4 C5_4 C4_4 109.3(2) . . ?
C6_4 C5_4 H5_4 125.4 . . ?
C4_4 C5_4 H5_4 125.4 . . ?
C26_4 O6_4 C29_4 115.42(19) . . ?
C5_4 C6_4 C1_4 113.6(2) . . ?
C5_4 C6_4 H6_4 123.2 . . ?
C1_4 C6_4 H6_4 123.2 . . ?
C1_4 C7_4 C8_4 118.92(19) . . ?
C1_4 C7_4 H7A_4 107.6 . . ?
C8_4 C7_4 H7A_4 107.6 . . ?
C1_4 C7_4 H7B_4 107.6 . . ?
C8_4 C7_4 H7B_4 107.6 . . ?
H7A_4 C7_4 H7B_4 107.0 . . ?
C9_4 C8_4 C7_4 115.86(19) . . ?
C9_4 C8_4 H8A_4 108.3 . . ?
C7_4 C8_4 H8A_4 108.3 . . ?
C9_4 C8_4 H8B_4 108.3 . . ?
C7_4 C8_4 H8B_4 108.3 . . ?
H8A_4 C8_4 H8B_4 107.4 . . ?
O2_4 C9_4 O1_4 109.22(18) . . ?
O2_4 C9_4 C10_4 111.6(2) . . ?
O1_4 C9_4 C10_4 105.74(19) . . ?
O2_4 C9_4 C8_4 108.02(19) . . ?
O1_4 C9_4 C8_4 108.70(18) . . ?
C10_4 C9_4 C8_4 113.5(2) . . ?
C9_4 C10_4 H10A_4 109.5 . . ?
C9_4 C10_4 H10B_4 109.5 . . ?
H10A_4 C10_4 H10B_4 109.5 . . ?
C9_4 C10_4 H10C_4 109.5 . . ?
H10A_4 C10_4 H10C_4 109.5 . . ?
H10B_4 C10_4 H10C_4 109.5 . . ?
O2_4 C11_4 C12_4 106.46(19) . . ?
O2_4 C11_4 H11A_4 110.4 . . ?
C12_4 C11_4 H11A_4 110.4 . . ?
O2_4 C11_4 H11B_4 110.4 . . ?
C12_4 C11_4 H11B_4 110.4 . . ?
H11A_4 C11_4 H11B_4 108.6 . . ?
C13_4 C12_4 C17_4 120.8(2) . . ?
C13_4 C12_4 C11_4 111.0(2) . . ?
C17_4 C12_4 C11_4 127.4(2) . . ?
O1_4 C13_4 C12_4 115.96(19) . . ?
O1_4 C13_4 C14_4 118.60(19) . . ?
C12_4 C13_4 C14_4 125.4(2) . . ?
C15_4 C14_4 C13_4 114.0(2) . . ?
C15_4 C14_4 C3_4 123.3(2) . . ?
C13_4 C14_4 C3_4 121.6(2) . . ?
C14_4 C15_4 C16_4 120.5(2) . . ?
C14_4 C15_4 C23_4 130.8(2) . . ?
C16_4 C15_4 C23_4 108.40(19) . . ?
C17_4 C16_4 C15_4 125.0(2) . . ?
C17_4 C16_4 C21_4 126.6(2) . . ?
C15_4 C16_4 C21_4 107.7(2) . . ?
C16_4 C17_4 C12_4 113.7(2) . . ?
C16_4 C17_4 Si1_4 122.35(17) . . ?
C12_4 C17_4 Si1_4 123.57(18) . . ?
Si1_4 C18_4 H18A_4 109.5 . . ?
Si1_4 C18_4 H18B_4 109.5 . . ?
H18A_4 C18_4 H18B_4 109.5 . . ?
Si1_4 C18_4 H18C_4 109.5 . . ?
H18A_4 C18_4 H18C_4 109.5 . . ?
H18B_4 C18_4 H18C_4 109.5 . . ?
Si1_4 C19_4 H19A_4 109.5 . . ?
Si1_4 C19_4 H19B_4 109.5 . . ?
H19A_4 C19_4 H19B_4 109.5 . . ?
Si1_4 C19_4 H19C_4 109.5 . . ?
H19A_4 C19_4 H19C_4 109.5 . . ?
H19B_4 C19_4 H19C_4 109.5 . . ?
Si1_4 C20_4 H20A_4 109.5 . . ?
Si1_4 C20_4 H20B_4 109.5 . . ?
H20A_4 C20_4 H20B_4 109.5 . . ?
Si1_4 C20_4 H20C_4 109.5 . . ?
H20A_4 C20_4 H20C_4 109.5 . . ?
H20B_4 C20_4 H20C_4 109.5 . . ?
O4_4 C21_4 C22_4 126.7(2) . . ?
O4_4 C21_4 C16_4 126.9(2) . . ?
C22_4 C21_4 C16_4 106.26(19) . . ?
C27_4 C22_4 C23_4 122.4(2) . . ?
C27_4 C22_4 C21_4 127.6(2) . . ?
C23_4 C22_4 C21_4 109.8(2) . . ?
C24_4 C23_4 C22_4 119.1(2) . . ?
C24_4 C23_4 C15_4 133.3(2) . . ?
C22_4 C23_4 C15_4 107.6(2) . . ?
C23_4 C24_4 C25_4 118.9(2) . . ?
C23_4 C24_4 H24_4 120.5 . . ?
C25_4 C24_4 H24_4 120.5 . . ?
O5_4 C25_4 C24_4 125.0(2) . . ?
O5_4 C25_4 C26_4 114.0(2) . . ?
C24_4 C25_4 C26_4 121.0(2) . . ?
O6_4 C26_4 C27_4 125.5(2) . . ?
O6_4 C26_4 C25_4 115.0(2) . . ?
C27_4 C26_4 C25_4 119.5(2) . . ?
C26_4 C27_4 C22_4 118.6(2) . . ?
C26_4 C27_4 H27_4 120.7 . . ?
C22_4 C27_4 H27_4 120.7 . . ?
O5_4 C28_4 H28A_4 109.5 . . ?
O5_4 C28_4 H28B_4 109.5 . . ?
H28A_4 C28_4 H28B_4 109.5 . . ?
O5_4 C28_4 H28C_4 109.5 . . ?
H28A_4 C28_4 H28C_4 109.5 . . ?
H28B_4 C28_4 H28C_4 109.5 . . ?
O6_4 C29_4 H29A_4 109.5 . . ?
O6_4 C29_4 H29B_4 109.5 . . ?
H29A_4 C29_4 H29B_4 109.5 . . ?
O6_4 C29_4 H29C_4 109.5 . . ?
H29A_4 C29_4 H29C_4 109.5 . . ?
H29B_4 C29_4 H29C_4 109.5 . . ?
C2_7 C1_7 H1A_7 109.5 . . ?
C2_7 C1_7 H1B_7 109.5 . . ?
H1A_7 C1_7 H1B_7 109.5 . . ?
C2_7 C1_7 H1C_7 109.5 . . ?
H1A_7 C1_7 H1C_7 109.5 . . ?
H1B_7 C1_7 H1C_7 109.5 . . ?
C1_7 C2_7 C3_7 111.6(7) . . ?
C1_7 C2_7 H2A_7 109.3 . . ?
C3_7 C2_7 H2A_7 109.3 . . ?
C1_7 C2_7 H2B_7 109.3 . . ?
C3_7 C2_7 H2B_7 109.3 . . ?
H2A_7 C2_7 H2B_7 108.0 . . ?
C4_7 C3_7 C2_7 112.0(6) . . ?
C4_7 C3_7 H3A_7 109.2 . . ?
C2_7 C3_7 H3A_7 109.2 . . ?
C4_7 C3_7 H3B_7 109.2 . . ?
C2_7 C3_7 H3B_7 109.2 . . ?
H3A_7 C3_7 H3B_7 107.9 . . ?
C5_7 C4_7 C3_7 115.0(7) . . ?
C5_7 C4_7 H4A_7 108.5 . . ?
C3_7 C4_7 H4A_7 108.5 . . ?
C5_7 C4_7 H4B_7 108.5 . . ?
C3_7 C4_7 H4B_7 108.5 . . ?
H4A_7 C4_7 H4B_7 107.5 . . ?
C4_7 C5_7 H5A_7 109.5 . . ?
C4_7 C5_7 H5B_7 109.5 . . ?
H5A_7 C5_7 H5B_7 109.5 . . ?
C4_7 C5_7 H5C_7 109.5 . . ?
H5A_7 C5_7 H5C_7 109.5 . . ?
H5B_7 C5_7 H5C_7 109.5 . . ?
C2_5 C1_5 H1A_5 109.5 . . ?
C2_5 C1_5 H1B_5 109.5 . . ?
H1A_5 C1_5 H1B_5 109.5 . . ?
C2_5 C1_5 H1C_5 109.5 . . ?
H1A_5 C1_5 H1C_5 109.5 . . ?
H1B_5 C1_5 H1C_5 109.5 . . ?
C3_5 C2_5 C1_5 114.1(3) . . ?
C3_5 C2_5 H2A_5 108.7 . . ?
C1_5 C2_5 H2A_5 108.7 . . ?
C3_5 C2_5 H2B_5 108.7 . . ?
C1_5 C2_5 H2B_5 108.7 . . ?
H2A_5 C2_5 H2B_5 107.6 . . ?
C4_5 C3_5 C2_5 113.7(3) . . ?
C4_5 C3_5 H3A_5 108.8 . . ?
C2_5 C3_5 H3A_5 108.8 . . ?
C4_5 C3_5 H3B_5 108.8 . . ?
C2_5 C3_5 H3B_5 108.8 . . ?
H3A_5 C3_5 H3B_5 107.7 . . ?
C3_5 C4_5 C5_5 113.5(4) . . ?
C3_5 C4_5 H4A_5 108.9 . . ?
C5_5 C4_5 H4A_5 108.9 . . ?
C3_5 C4_5 H4B_5 108.9 . . ?
C5_5 C4_5 H4B_5 108.9 . . ?
H4A_5 C4_5 H4B_5 107.7 . . ?
C4_5 C5_5 H5A_5 109.5 . . ?
C4_5 C5_5 H5B_5 109.5 . . ?
H5A_5 C5_5 H5B_5 109.5 . . ?
C4_5 C5_5 H5C_5 109.5 . . ?
H5A_5 C5_5 H5C_5 109.5 . . ?
H5B_5 C5_5 H5C_5 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6_1 C1_1 C2_1 C4_1 -2.9(2) . . . . ?
C7_1 C1_1 C2_1 C4_1 142.4(2) . . . . ?
C3_1 C1_1 C2_1 C4_1 -109.07(19) . . . . ?
C6_1 C1_1 C2_1 C3_1 106.21(19) . . . . ?
C7_1 C1_1 C2_1 C3_1 -108.5(3) . . . . ?
C4_1 C2_1 C3_1 C14_1 -159.2(2) . . . . ?
C1_1 C2_1 C3_1 C14_1 104.5(2) . . . . ?
C4_1 C2_1 C3_1 C1_1 96.3(2) . . . . ?
C6_1 C1_1 C3_1 C14_1 150.7(2) . . . . ?
C2_1 C1_1 C3_1 C14_1 -115.2(2) . . . . ?
C7_1 C1_1 C3_1 C14_1 4.1(3) . . . . ?
C6_1 C1_1 C3_1 C2_1 -94.1(2) . . . . ?
C7_1 C1_1 C3_1 C2_1 119.3(2) . . . . ?
C1_1 C2_1 C4_1 O3_1 -176.0(2) . . . . ?
C3_1 C2_1 C4_1 O3_1 119.0(2) . . . . ?
C1_1 C2_1 C4_1 C5_1 3.3(2) . . . . ?
C3_1 C2_1 C4_1 C5_1 -61.7(2) . . . . ?
O3_1 C4_1 C5_1 C6_1 176.8(2) . . . . ?
C2_1 C4_1 C5_1 C6_1 -2.5(3) . . . . ?
C4_1 C5_1 C6_1 C1_1 0.7(3) . . . . ?
C2_1 C1_1 C6_1 C5_1 1.4(3) . . . . ?
C7_1 C1_1 C6_1 C5_1 -147.9(2) . . . . ?
C3_1 C1_1 C6_1 C5_1 64.6(3) . . . . ?
C6_1 C1_1 C7_1 C8_1 120.0(2) . . . . ?
C2_1 C1_1 C7_1 C8_1 -20.7(3) . . . . ?
C3_1 C1_1 C7_1 C8_1 -96.1(3) . . . . ?
C1_1 C7_1 C8_1 C9_1 81.7(3) . . . . ?
C11_1 O1_1 C9_1 O2_1 -33.7(2) . . . . ?
C11_1 O1_1 C9_1 C10_1 82.9(2) . . . . ?
C11_1 O1_1 C9_1 C8_1 -151.90(18) . . . . ?
C13_1 O2_1 C9_1 O1_1 -27.6(3) . . . . ?
C13_1 O2_1 C9_1 C10_1 -148.03(19) . . . . ?
C13_1 O2_1 C9_1 C8_1 90.7(2) . . . . ?
C7_1 C8_1 C9_1 O1_1 75.9(2) . . . . ?
C7_1 C8_1 C9_1 O2_1 -42.4(3) . . . . ?
C7_1 C8_1 C9_1 C10_1 -159.4(2) . . . . ?
C9_1 O1_1 C11_1 C12_1 68.6(2) . . . . ?
O1_1 C11_1 C12_1 C13_1 -39.2(3) . . . . ?
O1_1 C11_1 C12_1 C17_1 132.5(2) . . . . ?
C9_1 O2_1 C13_1 C12_1 56.7(3) . . . . ?
C9_1 O2_1 C13_1 C14_1 -121.9(2) . . . . ?
C17_1 C12_1 C13_1 O2_1 169.1(2) . . . . ?
C11_1 C12_1 C13_1 O2_1 -18.5(3) . . . . ?
C17_1 C12_1 C13_1 C14_1 -12.4(4) . . . . ?
C11_1 C12_1 C13_1 C14_1 160.0(2) . . . . ?
O2_1 C13_1 C14_1 C15_1 -173.11(19) . . . . ?
C12_1 C13_1 C14_1 C15_1 8.4(3) . . . . ?
O2_1 C13_1 C14_1 C3_1 16.0(3) . . . . ?
C12_1 C13_1 C14_1 C3_1 -162.5(2) . . . . ?
C2_1 C3_1 C14_1 C15_1 165.9(2) . . . . ?
C1_1 C3_1 C14_1 C15_1 -124.5(2) . . . . ?
C2_1 C3_1 C14_1 C13_1 -24.1(3) . . . . ?
C1_1 C3_1 C14_1 C13_1 45.5(3) . . . . ?
C13_1 C14_1 C15_1 C16_1 0.3(3) . . . . ?
C3_1 C14_1 C15_1 C16_1 170.9(2) . . . . ?
C13_1 C14_1 C15_1 C23_1 -179.7(2) . . . . ?
C3_1 C14_1 C15_1 C23_1 -9.1(4) . . . . ?
C14_1 C15_1 C16_1 C17_1 -5.3(3) . . . . ?
C23_1 C15_1 C16_1 C17_1 174.7(2) . . . . ?
C14_1 C15_1 C16_1 C21_1 179.6(2) . . . . ?
C23_1 C15_1 C16_1 C21_1 -0.4(2) . . . . ?
C15_1 C16_1 C17_1 C12_1 1.7(3) . . . . ?
C21_1 C16_1 C17_1 C12_1 176.0(2) . . . . ?
C15_1 C16_1 C17_1 Si1_1 177.75(17) . . . . ?
C21_1 C16_1 C17_1 Si1_1 -8.0(3) . . . . ?
C13_1 C12_1 C17_1 C16_1 6.6(3) . . . . ?
C11_1 C12_1 C17_1 C16_1 -164.4(2) . . . . ?
C13_1 C12_1 C17_1 Si1_1 -169.35(17) . . . . ?
C11_1 C12_1 C17_1 Si1_1 19.6(3) . . . . ?
C17_1 C16_1 C21_1 O4_1 2.7(4) . . . . ?
C15_1 C16_1 C21_1 O4_1 177.8(2) . . . . ?
C17_1 C16_1 C21_1 C22_1 -175.9(2) . . . . ?
C15_1 C16_1 C21_1 C22_1 -0.9(2) . . . . ?
O4_1 C21_1 C22_1 C27_1 0.8(4) . . . . ?
C16_1 C21_1 C22_1 C27_1 179.4(2) . . . . ?
O4_1 C21_1 C22_1 C23_1 -176.7(2) . . . . ?
C16_1 C21_1 C22_1 C23_1 1.9(2) . . . . ?
C27_1 C22_1 C23_1 C24_1 -0.8(3) . . . . ?
C21_1 C22_1 C23_1 C24_1 176.81(19) . . . . ?
C27_1 C22_1 C23_1 C15_1 -179.8(2) . . . . ?
C21_1 C22_1 C23_1 C15_1 -2.2(2) . . . . ?
C14_1 C15_1 C23_1 C22_1 -178.3(2) . . . . ?
C16_1 C15_1 C23_1 C22_1 1.7(2) . . . . ?
C14_1 C15_1 C23_1 C24_1 2.9(4) . . . . ?
C16_1 C15_1 C23_1 C24_1 -177.2(2) . . . . ?
C22_1 C23_1 C24_1 C25_1 1.0(3) . . . . ?
C15_1 C23_1 C24_1 C25_1 179.7(2) . . . . ?
C28_1 O6_1 C25_1 C24_1 11.6(3) . . . . ?
C28_1 O6_1 C25_1 C26_1 -169.45(19) . . . . ?
C23_1 C24_1 C25_1 O6_1 179.2(2) . . . . ?
C23_1 C24_1 C25_1 C26_1 0.3(3) . . . . ?
C29_1 O5_1 C26_1 C27_1 3.5(3) . . . . ?
C29_1 O5_1 C26_1 C25_1 -176.49(19) . . . . ?
O6_1 C25_1 C26_1 O5_1 -1.0(3) . . . . ?
C24_1 C25_1 C26_1 O5_1 178.00(19) . . . . ?
O6_1 C25_1 C26_1 C27_1 179.1(2) . . . . ?
C24_1 C25_1 C26_1 C27_1 -2.0(3) . . . . ?
O5_1 C26_1 C27_1 C22_1 -177.8(2) . . . . ?
C25_1 C26_1 C27_1 C22_1 2.2(3) . . . . ?
C23_1 C22_1 C27_1 C26_1 -0.8(3) . . . . ?
C21_1 C22_1 C27_1 C26_1 -178.0(2) . . . . ?
C6_2 C1_2 C2_2 C4_2 1.8(2) . . . . ?
C7_2 C1_2 C2_2 C4_2 -143.9(2) . . . . ?
C3_2 C1_2 C2_2 C4_2 108.22(19) . . . . ?
C6_2 C1_2 C2_2 C3_2 -106.44(18) . . . . ?
C7_2 C1_2 C2_2 C3_2 107.9(2) . . . . ?
C4_2 C2_2 C3_2 C14_2 159.4(2) . . . . ?
C1_2 C2_2 C3_2 C14_2 -104.0(2) . . . . ?
C4_2 C2_2 C3_2 C1_2 -96.7(2) . . . . ?
C6_2 C1_2 C3_2 C14_2 -150.73(19) . . . . ?
C2_2 C1_2 C3_2 C14_2 115.2(2) . . . . ?
C7_2 C1_2 C3_2 C14_2 -4.0(3) . . . . ?
C6_2 C1_2 C3_2 C2_2 94.1(2) . . . . ?
C7_2 C1_2 C3_2 C2_2 -119.2(2) . . . . ?
C1_2 C2_2 C4_2 O3_2 176.6(2) . . . . ?
C3_2 C2_2 C4_2 O3_2 -117.9(2) . . . . ?
C1_2 C2_2 C4_2 C5_2 -2.1(2) . . . . ?
C3_2 C2_2 C4_2 C5_2 63.4(2) . . . . ?
O3_2 C4_2 C5_2 C6_2 -177.1(2) . . . . ?
C2_2 C4_2 C5_2 C6_2 1.7(2) . . . . ?
C4_2 C5_2 C6_2 C1_2 -0.5(3) . . . . ?
C2_2 C1_2 C6_2 C5_2 -0.8(2) . . . . ?
C7_2 C1_2 C6_2 C5_2 148.7(2) . . . . ?
C3_2 C1_2 C6_2 C5_2 -63.7(2) . . . . ?
C6_2 C1_2 C7_2 C8_2 -120.1(2) . . . . ?
C2_2 C1_2 C7_2 C8_2 21.1(3) . . . . ?
C3_2 C1_2 C7_2 C8_2 95.8(2) . . . . ?
C1_2 C7_2 C8_2 C9_2 -81.5(3) . . . . ?
C11_2 O2_2 C9_2 O1_2 32.0(2) . . . . ?
C11_2 O2_2 C9_2 C10_2 -85.2(2) . . . . ?
C11_2 O2_2 C9_2 C8_2 149.84(18) . . . . ?
C13_2 O1_2 C9_2 O2_2 28.5(2) . . . . ?
C13_2 O1_2 C9_2 C10_2 149.50(19) . . . . ?
C13_2 O1_2 C9_2 C8_2 -89.3(2) . . . . ?
C7_2 C8_2 C9_2 O2_2 -76.9(2) . . . . ?
C7_2 C8_2 C9_2 O1_2 41.3(3) . . . . ?
C7_2 C8_2 C9_2 C10_2 158.4(2) . . . . ?
C9_2 O2_2 C11_2 C12_2 -67.6(2) . . . . ?
O2_2 C11_2 C12_2 C13_2 39.9(3) . . . . ?
O2_2 C11_2 C12_2 C17_2 -133.0(2) . . . . ?
C9_2 O1_2 C13_2 C12_2 -56.3(3) . . . . ?
C9_2 O1_2 C13_2 C14_2 122.9(2) . . . . ?
C17_2 C12_2 C13_2 O1_2 -169.06(19) . . . . ?
C11_2 C12_2 C13_2 O1_2 17.4(3) . . . . ?
C17_2 C12_2 C13_2 C14_2 11.8(3) . . . . ?
C11_2 C12_2 C13_2 C14_2 -161.7(2) . . . . ?
O1_2 C13_2 C14_2 C15_2 171.26(18) . . . . ?
C12_2 C13_2 C14_2 C15_2 -9.7(3) . . . . ?
O1_2 C13_2 C14_2 C3_2 -17.4(3) . . . . ?
C12_2 C13_2 C14_2 C3_2 161.7(2) . . . . ?
C2_2 C3_2 C14_2 C15_2 -165.2(2) . . . . ?
C1_2 C3_2 C14_2 C15_2 125.8(2) . . . . ?
C2_2 C3_2 C14_2 C13_2 24.4(3) . . . . ?
C1_2 C3_2 C14_2 C13_2 -44.7(3) . . . . ?
C13_2 C14_2 C15_2 C16_2 1.1(3) . . . . ?
C3_2 C14_2 C15_2 C16_2 -170.0(2) . . . . ?
C13_2 C14_2 C15_2 C23_2 -179.3(2) . . . . ?
C3_2 C14_2 C15_2 C23_2 9.6(4) . . . . ?
C14_2 C15_2 C16_2 C17_2 5.5(3) . . . . ?
C23_2 C15_2 C16_2 C17_2 -174.1(2) . . . . ?
C14_2 C15_2 C16_2 C21_2 -177.59(19) . . . . ?
C23_2 C15_2 C16_2 C21_2 2.8(2) . . . . ?
C15_2 C16_2 C17_2 C12_2 -3.7(3) . . . . ?
C21_2 C16_2 C17_2 C12_2 -180.0(2) . . . . ?
C15_2 C16_2 C17_2 Si1_2 179.83(17) . . . . ?
C21_2 C16_2 C17_2 Si1_2 3.6(3) . . . . ?
C13_2 C12_2 C17_2 C16_2 -4.5(3) . . . . ?
C11_2 C12_2 C17_2 C16_2 167.8(2) . . . . ?
C13_2 C12_2 C17_2 Si1_2 171.84(17) . . . . ?
C11_2 C12_2 C17_2 Si1_2 -15.9(3) . . . . ?
C17_2 C16_2 C21_2 O6_2 -3.2(4) . . . . ?
C15_2 C16_2 C21_2 O6_2 -180.0(2) . . . . ?
C17_2 C16_2 C21_2 C22_2 176.0(2) . . . . ?
C15_2 C16_2 C21_2 C22_2 -0.8(2) . . . . ?
O6_2 C21_2 C22_2 C27_2 0.4(4) . . . . ?
C16_2 C21_2 C22_2 C27_2 -178.8(2) . . . . ?
O6_2 C21_2 C22_2 C23_2 177.5(2) . . . . ?
C16_2 C21_2 C22_2 C23_2 -1.7(2) . . . . ?
C27_2 C22_2 C23_2 C24_2 2.4(3) . . . . ?
C21_2 C22_2 C23_2 C24_2 -174.92(19) . . . . ?
C27_2 C22_2 C23_2 C15_2 -179.3(2) . . . . ?
C21_2 C22_2 C23_2 C15_2 3.4(2) . . . . ?
C14_2 C15_2 C23_2 C24_2 -5.5(4) . . . . ?
C16_2 C15_2 C23_2 C24_2 174.1(2) . . . . ?
C14_2 C15_2 C23_2 C22_2 176.5(2) . . . . ?
C16_2 C15_2 C23_2 C22_2 -3.9(2) . . . . ?
C22_2 C23_2 C24_2 C25_2 -0.2(3) . . . . ?
C15_2 C23_2 C24_2 C25_2 -178.0(2) . . . . ?
C28_2 O4_2 C25_2 C24_2 -10.6(3) . . . . ?
C28_2 O4_2 C25_2 C26_2 170.00(19) . . . . ?
C23_2 C24_2 C25_2 O4_2 177.26(19) . . . . ?
C23_2 C24_2 C25_2 C26_2 -3.4(3) . . . . ?
C29_2 O5_2 C26_2 C27_2 -4.4(3) . . . . ?
C29_2 O5_2 C26_2 C25_2 176.60(19) . . . . ?
O4_2 C25_2 C26_2 O5_2 3.4(3) . . . . ?
C24_2 C25_2 C26_2 O5_2 -175.97(19) . . . . ?
O4_2 C25_2 C26_2 C27_2 -175.60(19) . . . . ?
C24_2 C25_2 C26_2 C27_2 5.0(3) . . . . ?
O5_2 C26_2 C27_2 C22_2 178.2(2) . . . . ?
C25_2 C26_2 C27_2 C22_2 -2.8(3) . . . . ?
C23_2 C22_2 C27_2 C26_2 -0.8(3) . . . . ?
C21_2 C22_2 C27_2 C26_2 176.0(2) . . . . ?
C6_3 C1_3 C2_3 C4_3 3.1(2) . . . . ?
C7_3 C1_3 C2_3 C4_3 -143.6(2) . . . . ?
C3_3 C1_3 C2_3 C4_3 108.42(19) . . . . ?
C6_3 C1_3 C2_3 C3_3 -105.33(19) . . . . ?
C7_3 C1_3 C2_3 C3_3 108.0(3) . . . . ?
C4_3 C2_3 C3_3 C14_3 159.7(2) . . . . ?
C1_3 C2_3 C3_3 C14_3 -103.7(2) . . . . ?
C4_3 C2_3 C3_3 C1_3 -96.6(2) . . . . ?
C6_3 C1_3 C3_3 C14_3 -149.5(2) . . . . ?
C2_3 C1_3 C3_3 C14_3 115.7(2) . . . . ?
C7_3 C1_3 C3_3 C14_3 -4.7(3) . . . . ?
C6_3 C1_3 C3_3 C2_3 94.9(2) . . . . ?
C7_3 C1_3 C3_3 C2_3 -120.4(2) . . . . ?
C1_3 C2_3 C4_3 O3_3 170.5(2) . . . . ?
C3_3 C2_3 C4_3 O3_3 -124.0(2) . . . . ?
C1_3 C2_3 C4_3 C5_3 -5.9(2) . . . . ?
C3_3 C2_3 C4_3 C5_3 59.5(2) . . . . ?
O3_3 C4_3 C5_3 C6_3 -169.6(2) . . . . ?
C2_3 C4_3 C5_3 C6_3 6.8(3) . . . . ?
C4_3 C5_3 C6_3 C1_3 -4.9(3) . . . . ?
C2_3 C1_3 C6_3 C5_3 1.1(3) . . . . ?
C7_3 C1_3 C6_3 C5_3 152.3(2) . . . . ?
C3_3 C1_3 C6_3 C5_3 -61.7(2) . . . . ?
C6_3 C1_3 C7_3 C8_3 -121.7(2) . . . . ?
C2_3 C1_3 C7_3 C8_3 20.9(3) . . . . ?
C3_3 C1_3 C7_3 C8_3 96.3(3) . . . . ?
C1_3 C7_3 C8_3 C9_3 -79.5(3) . . . . ?
C11_3 O2_3 C9_3 O1_3 30.0(2) . . . . ?
C11_3 O2_3 C9_3 C10_3 -86.6(2) . . . . ?
C11_3 O2_3 C9_3 C8_3 148.13(18) . . . . ?
C13_3 O1_3 C9_3 O2_3 30.2(2) . . . . ?
C13_3 O1_3 C9_3 C10_3 150.25(19) . . . . ?
C13_3 O1_3 C9_3 C8_3 -88.1(2) . . . . ?
C7_3 C8_3 C9_3 O2_3 -79.5(2) . . . . ?
C7_3 C8_3 C9_3 O1_3 39.1(3) . . . . ?
C7_3 C8_3 C9_3 C10_3 156.2(2) . . . . ?
C9_3 O2_3 C11_3 C12_3 -67.1(2) . . . . ?
O2_3 C11_3 C12_3 C13_3 42.2(3) . . . . ?
O2_3 C11_3 C12_3 C17_3 -127.3(2) . . . . ?
C9_3 O1_3 C13_3 C12_3 -55.0(3) . . . . ?
C9_3 O1_3 C13_3 C14_3 124.3(2) . . . . ?
C17_3 C12_3 C13_3 O1_3 -175.3(2) . . . . ?
C11_3 C12_3 C13_3 O1_3 14.4(3) . . . . ?
C17_3 C12_3 C13_3 C14_3 5.5(4) . . . . ?
C11_3 C12_3 C13_3 C14_3 -164.8(2) . . . . ?
O1_3 C13_3 C14_3 C15_3 174.72(19) . . . . ?
C12_3 C13_3 C14_3 C15_3 -6.1(3) . . . . ?
O1_3 C13_3 C14_3 C3_3 -18.8(3) . . . . ?
C12_3 C13_3 C14_3 C3_3 160.4(2) . . . . ?
C2_3 C3_3 C14_3 C15_3 -168.8(2) . . . . ?
C1_3 C3_3 C14_3 C15_3 121.9(2) . . . . ?
C2_3 C3_3 C14_3 C13_3 25.9(3) . . . . ?
C1_3 C3_3 C14_3 C13_3 -43.4(3) . . . . ?
C13_3 C14_3 C15_3 C16_3 4.9(3) . . . . ?
C3_3 C14_3 C15_3 C16_3 -161.3(2) . . . . ?
C13_3 C14_3 C15_3 C23_3 177.6(2) . . . . ?
C3_3 C14_3 C15_3 C23_3 11.4(4) . . . . ?
C14_3 C15_3 C16_3 C17_3 -3.6(4) . . . . ?
C23_3 C15_3 C16_3 C17_3 -177.8(2) . . . . ?
C14_3 C15_3 C16_3 C21_3 166.2(2) . . . . ?
C23_3 C15_3 C16_3 C21_3 -8.0(3) . . . . ?
C15_3 C16_3 C17_3 C12_3 2.5(4) . . . . ?
C21_3 C16_3 C17_3 C12_3 -165.3(2) . . . . ?
C15_3 C16_3 C17_3 Si1_3 -170.23(19) . . . . ?
C21_3 C16_3 C17_3 Si1_3 22.0(4) . . . . ?
C13_3 C12_3 C17_3 C16_3 -3.2(3) . . . . ?
C11_3 C12_3 C17_3 C16_3 165.3(2) . . . . ?
C13_3 C12_3 C17_3 Si1_3 169.36(18) . . . . ?
C11_3 C12_3 C17_3 Si1_3 -22.1(4) . . . . ?
C17_3 C16_3 C21_3 O6_3 0.5(4) . . . . ?
C15_3 C16_3 C21_3 O6_3 -169.0(3) . . . . ?
C17_3 C16_3 C21_3 C22_3 175.5(2) . . . . ?
C15_3 C16_3 C21_3 C22_3 6.1(3) . . . . ?
O6_3 C21_3 C22_3 C27_3 -3.6(4) . . . . ?
C16_3 C21_3 C22_3 C27_3 -178.6(2) . . . . ?
O6_3 C21_3 C22_3 C23_3 173.3(3) . . . . ?
C16_3 C21_3 C22_3 C23_3 -1.7(3) . . . . ?
C27_3 C22_3 C23_3 C24_3 -6.2(3) . . . . ?
C21_3 C22_3 C23_3 C24_3 176.7(2) . . . . ?
C27_3 C22_3 C23_3 C15_3 174.0(2) . . . . ?
C21_3 C22_3 C23_3 C15_3 -3.1(3) . . . . ?
C14_3 C15_3 C23_3 C22_3 -166.3(2) . . . . ?
C16_3 C15_3 C23_3 C22_3 7.1(3) . . . . ?
C14_3 C15_3 C23_3 C24_3 13.9(4) . . . . ?
C16_3 C15_3 C23_3 C24_3 -172.7(2) . . . . ?
C22_3 C23_3 C24_3 C25_3 4.7(3) . . . . ?
C15_3 C23_3 C24_3 C25_3 -175.6(2) . . . . ?
C28_3 O4_3 C25_3 C24_3 8.0(3) . . . . ?
C28_3 O4_3 C25_3 C26_3 -173.9(2) . . . . ?
C23_3 C24_3 C25_3 O4_3 179.0(2) . . . . ?
C23_3 C24_3 C25_3 C26_3 1.0(3) . . . . ?
C29_3 O5_3 C26_3 C27_3 8.6(3) . . . . ?
C29_3 O5_3 C26_3 C25_3 -171.4(2) . . . . ?
O4_3 C25_3 C26_3 C27_3 176.3(2) . . . . ?
C24_3 C25_3 C26_3 C27_3 -5.5(3) . . . . ?
O4_3 C25_3 C26_3 O5_3 -3.6(3) . . . . ?
C24_3 C25_3 C26_3 O5_3 174.6(2) . . . . ?
O5_3 C26_3 C27_3 C22_3 -176.0(2) . . . . ?
C25_3 C26_3 C27_3 C22_3 4.0(3) . . . . ?
C23_3 C22_3 C27_3 C26_3 1.7(4) . . . . ?
C21_3 C22_3 C27_3 C26_3 178.3(2) . . . . ?
C6_4 C1_4 C2_4 C4_4 3.8(2) . . . . ?
C7_4 C1_4 C2_4 C4_4 -141.8(2) . . . . ?
C3_4 C1_4 C2_4 C4_4 109.96(19) . . . . ?
C6_4 C1_4 C2_4 C3_4 -106.14(19) . . . . ?
C7_4 C1_4 C2_4 C3_4 108.2(3) . . . . ?
C4_4 C2_4 C3_4 C14_4 160.0(2) . . . . ?
C1_4 C2_4 C3_4 C14_4 -104.3(2) . . . . ?
C4_4 C2_4 C3_4 C1_4 -95.7(2) . . . . ?
C6_4 C1_4 C3_4 C14_4 -150.39(19) . . . . ?
C2_4 C1_4 C3_4 C14_4 115.3(2) . . . . ?
C7_4 C1_4 C3_4 C14_4 -5.1(3) . . . . ?
C6_4 C1_4 C3_4 C2_4 94.3(2) . . . . ?
C7_4 C1_4 C3_4 C2_4 -120.5(2) . . . . ?
C1_4 C2_4 C4_4 O3_4 172.8(2) . . . . ?
C3_4 C2_4 C4_4 O3_4 -121.9(2) . . . . ?
C1_4 C2_4 C4_4 C5_4 -4.6(2) . . . . ?
C3_4 C2_4 C4_4 C5_4 60.7(2) . . . . ?
O3_4 C4_4 C5_4 C6_4 -173.7(2) . . . . ?
C2_4 C4_4 C5_4 C6_4 3.7(2) . . . . ?
C4_4 C5_4 C6_4 C1_4 -1.2(3) . . . . ?
C2_4 C1_4 C6_4 C5_4 -1.7(3) . . . . ?
C7_4 C1_4 C6_4 C5_4 148.7(2) . . . . ?
C3_4 C1_4 C6_4 C5_4 -64.6(2) . . . . ?
C6_4 C1_4 C7_4 C8_4 -121.9(2) . . . . ?
C2_4 C1_4 C7_4 C8_4 19.7(3) . . . . ?
C3_4 C1_4 C7_4 C8_4 95.3(3) . . . . ?
C1_4 C7_4 C8_4 C9_4 -79.1(3) . . . . ?
C11_4 O2_4 C9_4 O1_4 32.9(2) . . . . ?
C11_4 O2_4 C9_4 C10_4 -83.7(2) . . . . ?
C11_4 O2_4 C9_4 C8_4 150.93(19) . . . . ?
C13_4 O1_4 C9_4 O2_4 28.3(2) . . . . ?
C13_4 O1_4 C9_4 C10_4 148.43(19) . . . . ?
C13_4 O1_4 C9_4 C8_4 -89.4(2) . . . . ?
C7_4 C8_4 C9_4 O2_4 -78.5(2) . . . . ?
C7_4 C8_4 C9_4 O1_4 39.9(3) . . . . ?
C7_4 C8_4 C9_4 C10_4 157.3(2) . . . . ?
C9_4 O2_4 C11_4 C12_4 -68.6(2) . . . . ?
O2_4 C11_4 C12_4 C13_4 40.9(3) . . . . ?
O2_4 C11_4 C12_4 C17_4 -129.0(2) . . . . ?
C9_4 O1_4 C13_4 C12_4 -55.8(3) . . . . ?
C9_4 O1_4 C13_4 C14_4 123.1(2) . . . . ?
C17_4 C12_4 C13_4 O1_4 -172.6(2) . . . . ?
C11_4 C12_4 C13_4 O1_4 16.8(3) . . . . ?
C17_4 C12_4 C13_4 C14_4 8.6(4) . . . . ?
C11_4 C12_4 C13_4 C14_4 -162.0(2) . . . . ?
O1_4 C13_4 C14_4 C15_4 173.98(19) . . . . ?
C12_4 C13_4 C14_4 C15_4 -7.2(3) . . . . ?
O1_4 C13_4 C14_4 C3_4 -17.7(3) . . . . ?
C12_4 C13_4 C14_4 C3_4 161.1(2) . . . . ?
C2_4 C3_4 C14_4 C15_4 -166.8(2) . . . . ?
C1_4 C3_4 C14_4 C15_4 123.7(2) . . . . ?
C2_4 C3_4 C14_4 C13_4 26.0(3) . . . . ?
C1_4 C3_4 C14_4 C13_4 -43.5(3) . . . . ?
C13_4 C14_4 C15_4 C16_4 2.7(3) . . . . ?
C3_4 C14_4 C15_4 C16_4 -165.4(2) . . . . ?
C13_4 C14_4 C15_4 C23_4 175.6(2) . . . . ?
C3_4 C14_4 C15_4 C23_4 7.5(4) . . . . ?
C14_4 C15_4 C16_4 C17_4 0.4(3) . . . . ?
C23_4 C15_4 C16_4 C17_4 -174.0(2) . . . . ?
C14_4 C15_4 C16_4 C21_4 171.2(2) . . . . ?
C23_4 C15_4 C16_4 C21_4 -3.1(2) . . . . ?
C15_4 C16_4 C17_4 C12_4 0.5(3) . . . . ?
C21_4 C16_4 C17_4 C12_4 -168.6(2) . . . . ?
C15_4 C16_4 C17_4 Si1_4 -172.90(18) . . . . ?
C21_4 C16_4 C17_4 Si1_4 17.9(3) . . . . ?
C13_4 C12_4 C17_4 C16_4 -4.7(3) . . . . ?
C11_4 C12_4 C17_4 C16_4 164.3(2) . . . . ?
C13_4 C12_4 C17_4 Si1_4 168.70(17) . . . . ?
C11_4 C12_4 C17_4 Si1_4 -22.3(3) . . . . ?
C17_4 C16_4 C21_4 O4_4 -4.9(4) . . . . ?
C15_4 C16_4 C21_4 O4_4 -175.6(2) . . . . ?
C17_4 C16_4 C21_4 C22_4 170.7(2) . . . . ?
C15_4 C16_4 C21_4 C22_4 0.0(2) . . . . ?
O4_4 C21_4 C22_4 C27_4 2.5(4) . . . . ?
C16_4 C21_4 C22_4 C27_4 -173.2(2) . . . . ?
O4_4 C21_4 C22_4 C23_4 179.0(2) . . . . ?
C16_4 C21_4 C22_4 C23_4 3.3(3) . . . . ?
C27_4 C22_4 C23_4 C24_4 -6.1(3) . . . . ?
C21_4 C22_4 C23_4 C24_4 177.1(2) . . . . ?
C27_4 C22_4 C23_4 C15_4 171.5(2) . . . . ?
C21_4 C22_4 C23_4 C15_4 -5.2(2) . . . . ?
C14_4 C15_4 C23_4 C24_4 8.8(4) . . . . ?
C16_4 C15_4 C23_4 C24_4 -177.6(2) . . . . ?
C14_4 C15_4 C23_4 C22_4 -168.3(2) . . . . ?
C16_4 C15_4 C23_4 C22_4 5.2(2) . . . . ?
C22_4 C23_4 C24_4 C25_4 5.4(3) . . . . ?
C15_4 C23_4 C24_4 C25_4 -171.6(2) . . . . ?
C28_4 O5_4 C25_4 C24_4 8.5(3) . . . . ?
C28_4 O5_4 C25_4 C26_4 -173.2(2) . . . . ?
C23_4 C24_4 C25_4 O5_4 178.7(2) . . . . ?
C23_4 C24_4 C25_4 C26_4 0.5(3) . . . . ?
C29_4 O6_4 C26_4 C27_4 8.8(3) . . . . ?
C29_4 O6_4 C26_4 C25_4 -172.7(2) . . . . ?
O5_4 C25_4 C26_4 O6_4 -2.9(3) . . . . ?
C24_4 C25_4 C26_4 O6_4 175.5(2) . . . . ?
O5_4 C25_4 C26_4 C27_4 175.7(2) . . . . ?
C24_4 C25_4 C26_4 C27_4 -5.9(3) . . . . ?
O6_4 C26_4 C27_4 C22_4 -176.3(2) . . . . ?
C25_4 C26_4 C27_4 C22_4 5.2(3) . . . . ?
C23_4 C22_4 C27_4 C26_4 0.7(3) . . . . ?
C21_4 C22_4 C27_4 C26_4 176.9(2) . . . . ?
C1_7 C2_7 C3_7 C4_7 178.3(8) . . . . ?
C2_7 C3_7 C4_7 C5_7 176.1(8) . . . . ?
C1_5 C2_5 C3_5 C4_5 178.5(3) . . . . ?
C2_5 C3_5 C4_5 C5_5 179.0(3) . . . . ?

_refine_diff_density_max         1.786
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.052

# start Validation Reply Form 
_vrf_DIFMX02_23151c_a            
; 
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75 
RESPONSE: See _refine_special_details 
;
_vrf_PLAT094_23151c_a            
; 
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.83 Report 
RESPONSE: See _refine_special_details 
;
_vrf_PLAT097_23151c_a            
; 
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.79 eA-3 
RESPONSE: See _refine_special_details 
;
_vrf_PLAT220_23151c_a            
; 
PROBLEM: NonSolvent   Resd 4  C   Ueq(max)/Ueq(min) Range        3.1 Ratio 
RESPONSE: This is likely due to unmodeled disorder 
around the pentane molecule located in residue 5. 
;
_vrf_PLAT410_23151c_a            
; 
PROBLEM: Short Intra H...H Contact  H3_1     ..H24_1    .       1.95 Ang. 
RESPONSE: This contact is due to the fused ring geometry of this molecule. 
;
_vrf_PLAT905_23151c_a            
; 
PROBLEM: Negative K value in the Analysis of Variance ...     -0.009 Report 
RESPONSE: This is the result of weak high resolution data. 
The data was cut to a resolution of 0.83 angstroms to minimize this. 
;
_vrf_PLAT910_23151c_a            
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         10 Note 
RESPONSE: Reflection 1 1 2 was intentionally omitted due to suspected 
interference from the beamstop. 
The remaining missing reflections have a 
theta below theta min and were likely 
lost due to beamstop interference. 
;
_vrf_PLAT971_23151c_a            
; 
PROBLEM: Check Calcd Resid. Dens.  1.48Ang From C2_5            1.79 eA-3 
RESPONSE: See _refine_special_details 
;
# end Validation Reply Form 

_exptl_crystal_recrystallization_method 'vapor diffusion from DCM and pentane'
