# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_200227B3_a
_database_code_depnum_ccdc_archive 'CCDC 2036685'
loop_
_audit_author_name
_audit_author_address
'Ryo Kobayashi'
;Tohoku University
Japan
;
_audit_update_record             
;
2020-10-12 deposited with the CCDC.	2020-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H108 O6 Si, C6H6, 0.5(C6H6), 0.5(C6H6)'
_chemical_formula_sum            'C82 H120 O6 Si'
_chemical_formula_weight         1229.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.2558(14)
_cell_length_b                   16.0358(16)
_cell_length_c                   18.3169(19)
_cell_angle_alpha                109.526(5)
_cell_angle_beta                 101.604(4)
_cell_angle_gamma                98.201(4)
_cell_volume                     3764.6(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9695
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      70.28

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_F_000             1348
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.651
_shelx_estimated_absorpt_T_min   0.938
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6738
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker TXS fine-focus rotating anode'
_diffrn_source_type              'Bruker Turbo X-ray Source'
_diffrn_measurement_device_type  'Bruker D8 goniometer with CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61954
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.656
_diffrn_reflns_theta_max         68.000
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             13316
_reflns_number_gt                11910
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1568P)²+1.8741P] 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         13316
_refine_ls_number_parameters     1045
_refine_ls_number_restraints     842
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0801
_refine_ls_wR_factor_ref         0.2439
_refine_ls_wR_factor_gt          0.2363
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.24406(4) 0.18905(4) 0.70197(3) 0.03316(17) Uani 1 1 d . . . . .
O1 O 0.11883(10) 0.13512(10) 0.69909(9) 0.0394(3) Uani 1 1 d . . . . .
O2 O 0.25087(12) 0.13691(10) 0.61662(9) 0.0435(4) Uani 1 1 d . . . . .
O3 O 0.07602(12) 0.02283(14) 0.93862(11) 0.0554(4) Uani 1 1 d . U . . .
O4 O 0.64290(16) 0.00427(19) 0.75561(14) 0.0774(7) Uani 1 1 d . U . . .
C1 C 0.27428(14) 0.14311(14) 0.84323(12) 0.0339(4) Uani 1 1 d . . . . .
C2 C 0.23702(14) 0.04948(15) 0.81143(12) 0.0360(4) Uani 1 1 d . . . . .
H1 H 0.2538 0.0137 0.7651 0.043 Uiso 1 1 calc R U . . .
C3 C 0.33215(14) 0.18870(14) 0.79871(12) 0.0345(4) Uani 1 1 d . . . . .
C4 C 0.24476(15) 0.31661(13) 0.74194(12) 0.0349(4) Uani 1 1 d . . . . .
C5 C 0.41747(15) 0.14325(16) 0.78299(13) 0.0386(5) Uani 1 1 d . . . . .
C6 C 0.36991(15) 0.29247(15) 0.84589(13) 0.0388(5) Uani 1 1 d . . . . .
H2 H 0.3947 0.3047 0.9038 0.047 Uiso 1 1 calc R U . . .
H3 H 0.4250 0.3156 0.8273 0.047 Uiso 1 1 calc R U . . .
C7 C 0.17583(15) 0.00610(16) 0.84512(14) 0.0406(5) Uani 1 1 d . . . . .
C8 C 0.40617(16) 0.06683(15) 0.71517(14) 0.0405(5) Uani 1 1 d . . . . .
H4 H 0.3450 0.0450 0.6753 0.049 Uiso 1 1 calc R U . . .
C9 C 0.28785(16) 0.34177(14) 0.83362(12) 0.0385(5) Uani 1 1 d . . . . .
H5 H 0.3140 0.4082 0.8607 0.046 Uiso 1 1 calc R U . . .
H6 H 0.2356 0.3237 0.8573 0.046 Uiso 1 1 calc R U . . .
C10 C 0.25714(16) 0.19174(15) 0.91556(13) 0.0392(5) Uani 1 1 d . . . . .
H7 H 0.2877 0.2546 0.9412 0.047 Uiso 1 1 calc R U . . .
C11 C 0.15009(16) 0.06139(17) 0.91234(14) 0.0437(5) Uani 1 1 d . U . . .
C12 C 0.48098(18) 0.02059(18) 0.70302(16) 0.0477(5) Uani 1 1 d . . . . .
C13 C 0.19681(17) 0.15269(17) 0.95284(14) 0.0439(5) Uani 1 1 d . U . . .
C14 C 0.51001(16) 0.17874(19) 0.83699(14) 0.0472(5) Uani 1 1 d . . . . .
H8 H 0.5198 0.2330 0.8824 0.057 Uiso 1 1 calc R U . . .
C15 C 0.14359(19) -0.09882(17) 0.81164(16) 0.0513(6) Uani 1 1 d . . . . .
C16 C 0.57044(18) 0.0548(2) 0.76267(17) 0.0567(7) Uani 1 1 d . U . . .
C17 C 0.4643(2) -0.06082(18) 0.62380(18) 0.0554(6) Uani 1 1 d . . . . .
C18 C 0.06377(17) 0.16212(18) 0.75964(15) 0.0471(5) Uani 1 1 d . . . . .
H9 H 0.0959 0.2244 0.7989 0.056 Uiso 1 1 calc R U . . .
H10 H 0.0635 0.1203 0.7890 0.056 Uiso 1 1 calc R U . . .
C19 C 0.58934(18) 0.1379(2) 0.82724(16) 0.0569(7) Uani 1 1 d . . . . .
C20 C 0.07430(19) 0.04179(16) 0.63982(16) 0.0517(6) Uani 1 1 d . . . . .
H11 H 0.0748 -0.0017 0.6675 0.062 Uiso 1 1 calc R U . . .
H12 H 0.1132 0.0254 0.6002 0.062 Uiso 1 1 calc R U . . .
C21 C 0.1919(2) 0.2141(2) 1.03706(16) 0.0620(7) Uani 1 1 d . U . . .
C22 C 0.1949(2) -0.14165(18) 0.74740(17) 0.0607(7) Uani 1 1 d . . . . .
H13 H 0.2663 -0.1217 0.7703 0.091 Uiso 1 1 calc R U . . .
H14 H 0.1758 -0.1227 0.7020 0.091 Uiso 1 1 calc R U . . .
H15 H 0.1754 -0.2080 0.7288 0.091 Uiso 1 1 calc R U . . .
C23 C 0.1755(2) -0.1318(2) 0.88076(19) 0.0645(7) Uani 1 1 d . . . . .
H16 H 0.1574 -0.1984 0.8601 0.097 Uiso 1 1 calc R U . . .
H17 H 0.1426 -0.1071 0.9226 0.097 Uiso 1 1 calc R U . . .
H18 H 0.2469 -0.1110 0.9035 0.097 Uiso 1 1 calc R U . . .
C24 C -0.0293(2) 0.0361(2) 0.59751(18) 0.0603(7) Uani 1 1 d . . . . .
H19 H -0.0594 -0.0273 0.5599 0.072 Uiso 1 1 calc R U . . .
H20 H -0.0286 0.0750 0.5655 0.072 Uiso 1 1 calc R U . . .
C25 C 0.5470(2) -0.0460(3) 0.58404(19) 0.0677(8) Uani 1 1 d . . . . .
H21 H 0.5394 -0.1002 0.5362 0.102 Uiso 1 1 calc R U . . .
H22 H 0.6108 -0.0347 0.6221 0.102 Uiso 1 1 calc R U . . .
H23 H 0.5436 0.0065 0.5684 0.102 Uiso 1 1 calc R U . . .
C26 C 0.6908(2) 0.1922(3) 0.88609(19) 0.0795(11) Uani 1 1 d . . . . .
C27 C -0.09183(19) 0.0657(2) 0.6557(2) 0.0669(8) Uani 1 1 d . . . . .
H24 H -0.0973 0.0219 0.6835 0.080 Uiso 1 1 calc R U . . .
C28 C -0.04049(19) 0.1592(2) 0.71893(18) 0.0594(7) Uani 1 1 d . . . . .
H25 H -0.0399 0.2046 0.6933 0.071 Uiso 1 1 calc R U . . .
H26 H -0.0778 0.1756 0.7598 0.071 Uiso 1 1 calc R U . . .
C29 C 0.0324(2) -0.1340(2) 0.7746(2) 0.0712(8) Uani 1 1 d . . . . .
H27 H 0.0105 -0.1067 0.7354 0.107 Uiso 1 1 calc R U . . .
H28 H -0.0016 -0.1175 0.8170 0.107 Uiso 1 1 calc R U . . .
H29 H 0.0171 -0.2002 0.7475 0.107 Uiso 1 1 calc R U . . .
C30 C 0.3684(2) -0.0715(2) 0.5649(2) 0.0712(8) Uani 1 1 d . . . . .
H30 H 0.3678 -0.0152 0.5549 0.107 Uiso 1 1 calc R U . . .
H31 H 0.3137 -0.0845 0.5872 0.107 Uiso 1 1 calc R U . . .
H32 H 0.3616 -0.1218 0.5143 0.107 Uiso 1 1 calc R U . . .
C31 C -0.0162(2) 0.0438(3) 0.9118(2) 0.0753(9) Uani 1 1 d . U . . .
H33 H -0.0073 0.1098 0.9277 0.113 Uiso 1 1 calc R U . . .
H34 H -0.0643 0.0214 0.9362 0.113 Uiso 1 1 calc R U . . .
H35 H -0.0398 0.0146 0.8531 0.113 Uiso 1 1 calc R U . . .
C32 C -0.1953(2) 0.0639(3) 0.6115(3) 0.0907(12) Uani 1 1 d . . . . .
H36 H -0.1915 0.1039 0.5813 0.136 Uiso 1 1 calc R U . . .
H37 H -0.2331 0.0848 0.6505 0.136 Uiso 1 1 calc R U . . .
H38 H -0.2277 0.0017 0.5742 0.136 Uiso 1 1 calc R U . . .
C33 C 0.4629(4) -0.1499(3) 0.6388(3) 0.1001(14) Uani 1 1 d . . . . .
H39 H 0.4136 -0.1577 0.6679 0.150 Uiso 1 1 calc R U . . .
H40 H 0.5278 -0.1474 0.6709 0.150 Uiso 1 1 calc R U . . .
H41 H 0.4462 -0.2012 0.5873 0.150 Uiso 1 1 calc R U . . .
C34 C 0.6885(3) 0.2080(4) 0.9724(2) 0.1036(15) Uani 1 1 d . . . . .
H42 H 0.6811 0.1498 0.9798 0.155 Uiso 1 1 calc R U . . .
H43 H 0.6330 0.2350 0.9836 0.155 Uiso 1 1 calc R U . . .
H44 H 0.7500 0.2492 1.0093 0.155 Uiso 1 1 calc R U . . .
C35 C 0.6469(4) -0.0467(4) 0.8074(3) 0.1126(15) Uani 1 1 d . U . . .
H45 H 0.6521 -0.0060 0.8623 0.169 Uiso 1 1 calc R U . . .
H46 H 0.7044 -0.0737 0.8070 0.169 Uiso 1 1 calc R U . . .
H47 H 0.5871 -0.0950 0.7881 0.169 Uiso 1 1 calc R U . . .
C36 C 0.7087(3) 0.2897(4) 0.8815(3) 0.1050(15) Uani 1 1 d . . . . .
H48 H 0.7666 0.3295 0.9244 0.158 Uiso 1 1 calc R U . . .
H49 H 0.6510 0.3152 0.8881 0.158 Uiso 1 1 calc R U . . .
H50 H 0.7195 0.2849 0.8292 0.158 Uiso 1 1 calc R U . . .
C37A C 0.1448(4) 0.1735(4) 1.0860(3) 0.0683(13) Uani 0.646(5) 1 d . U P A 1
H51 H 0.0734 0.1556 1.0627 0.103 Uiso 0.646(5) 1 calc R U P A 1
H52 H 0.1600 0.2181 1.1410 0.103 Uiso 0.646(5) 1 calc R U P A 1
H53 H 0.1698 0.1199 1.0868 0.103 Uiso 0.646(5) 1 calc R U P A 1
C38A C 0.3025(4) 0.2608(4) 1.0900(3) 0.0712(13) Uani 0.646(5) 1 d . U P A 1
H54 H 0.3024 0.2995 1.1442 0.107 Uiso 0.646(5) 1 calc R U P A 1
H55 H 0.3348 0.2979 1.0651 0.107 Uiso 0.646(5) 1 calc R U P A 1
H56 H 0.3383 0.2137 1.0932 0.107 Uiso 0.646(5) 1 calc R U P A 1
C39 C 0.7804(3) 0.1583(5) 0.8688(3) 0.132(2) Uani 1 1 d . . . . .
H57 H 0.8398 0.2035 0.9049 0.198 Uiso 1 1 calc R U . . .
H58 H 0.7800 0.1482 0.8129 0.198 Uiso 1 1 calc R U . . .
H59 H 0.7796 0.1010 0.8773 0.198 Uiso 1 1 calc R U . . .
C40A C 0.1450(5) 0.2942(4) 1.0279(3) 0.0809(15) Uani 0.646(5) 1 d . U P A 1
H60 H 0.0782 0.2695 0.9921 0.121 Uiso 0.646(5) 1 calc R U P A 1
H61 H 0.1851 0.3283 1.0050 0.121 Uiso 0.646(5) 1 calc R U P A 1
H62 H 0.1426 0.3347 1.0807 0.121 Uiso 0.646(5) 1 calc R U P A 1
C40B C 0.2311(8) 0.1586(7) 1.0906(5) 0.073(2) Uani 0.354(5) 1 d . U P A 2
H63 H 0.2963 0.1497 1.0852 0.110 Uiso 0.354(5) 1 calc R U P A 2
H64 H 0.1855 0.0993 1.0722 0.110 Uiso 0.354(5) 1 calc R U P A 2
H65 H 0.2353 0.1927 1.1470 0.110 Uiso 0.354(5) 1 calc R U P A 2
C41B C 0.2480(8) 0.3017(7) 1.0675(6) 0.077(2) Uani 0.354(5) 1 d . U P A 2
H66 H 0.3158 0.3003 1.0647 0.115 Uiso 0.354(5) 1 calc R U P A 2
H67 H 0.2475 0.3316 1.1235 0.115 Uiso 0.354(5) 1 calc R U P A 2
H68 H 0.2207 0.3354 1.0357 0.115 Uiso 0.354(5) 1 calc R U P A 2
C42B C 0.0818(8) 0.2110(9) 1.0423(7) 0.089(3) Uani 0.354(5) 1 d . . P A 2
H69 H 0.0492 0.2385 1.0069 0.134 Uiso 0.354(5) 1 calc R U P A 2
H70 H 0.0815 0.2448 1.0978 0.134 Uiso 0.354(5) 1 calc R U P A 2
H71 H 0.0466 0.1477 1.0256 0.134 Uiso 0.354(5) 1 calc R U P A 2
C43 C 0.14646(15) 0.34091(13) 0.72168(13) 0.0371(4) Uani 1 1 d . U . . .
C44 C 0.11072(18) 0.39577(16) 0.78049(15) 0.0478(5) Uani 1 1 d . U . . .
H72 H 0.1438 0.4105 0.8352 0.057 Uiso 1 1 calc R U . . .
C45 C 0.0282(2) 0.4306(2) 0.76325(19) 0.0618(7) Uani 1 1 d . U . . .
C46 C -0.0161(2) 0.4097(2) 0.68196(19) 0.0625(7) Uani 1 1 d . U . . .
C47 C 0.01051(18) 0.34593(17) 0.62033(16) 0.0495(6) Uani 1 1 d . U . . .
C48 C 0.09295(16) 0.31369(14) 0.64194(13) 0.0404(5) Uani 1 1 d . U . . .
H73 H 0.1134 0.2719 0.6011 0.048 Uiso 1 1 calc R U . . .
C49 C -0.0064(3) 0.4858(3) 0.8353(2) 0.0949(12) Uani 1 1 d . U . . .
C50C C -0.1121(5) 0.5042(7) 0.8120(5) 0.131(3) Uani 0.713(6) 1 d . U P B 3
H74 H -0.1307 0.5355 0.8610 0.196 Uiso 0.713(6) 1 calc R U P B 3
H75 H -0.1597 0.4463 0.7806 0.196 Uiso 0.713(6) 1 calc R U P B 3
H76 H -0.1114 0.5423 0.7798 0.196 Uiso 0.713(6) 1 calc R U P B 3
C51C C 0.0634(4) 0.5707(4) 0.8877(3) 0.0840(15) Uani 0.713(6) 1 d . U P B 3
H77 H 0.1261 0.5578 0.9089 0.126 Uiso 0.713(6) 1 calc R U P B 3
H78 H 0.0373 0.6021 0.9323 0.126 Uiso 0.713(6) 1 calc R U P B 3
H79 H 0.0737 0.6094 0.8571 0.126 Uiso 0.713(6) 1 calc R U P B 3
C52C C -0.0187(5) 0.4206(5) 0.8860(4) 0.1057(19) Uani 0.713(6) 1 d . U P B 3
H80 H 0.0460 0.4127 0.9093 0.159 Uiso 0.713(6) 1 calc R U P B 3
H81 H -0.0611 0.3613 0.8502 0.159 Uiso 0.713(6) 1 calc R U P B 3
H82 H -0.0486 0.4487 0.9292 0.159 Uiso 0.713(6) 1 calc R U P B 3
C50D C -0.1000(12) 0.4565(12) 0.8354(9) 0.090(3) Uani 0.287(6) 1 d . U P B 4
H83 H -0.1449 0.4509 0.7850 0.135 Uiso 0.287(6) 1 calc R U P B 4
H84 H -0.1157 0.5002 0.8807 0.135 Uiso 0.287(6) 1 calc R U P B 4
H85 H -0.1075 0.3972 0.8405 0.135 Uiso 0.287(6) 1 calc R U P B 4
C51D C 0.0221(13) 0.5993(11) 0.8425(11) 0.103(4) Uani 0.287(6) 1 d . U P B 4
H86 H -0.0247 0.6072 0.7995 0.155 Uiso 0.287(6) 1 calc R U P B 4
H87 H 0.0890 0.6141 0.8373 0.155 Uiso 0.287(6) 1 calc R U P B 4
H88 H 0.0180 0.6398 0.8948 0.155 Uiso 0.287(6) 1 calc R U P B 4
C52D C 0.0761(11) 0.5099(11) 0.9204(9) 0.095(3) Uani 0.287(6) 1 d . U P B 4
H89 H 0.0562 0.5512 0.9646 0.143 Uiso 0.287(6) 1 calc R U P B 4
H90 H 0.1400 0.5391 0.9179 0.143 Uiso 0.287(6) 1 calc R U P B 4
H91 H 0.0814 0.4538 0.9297 0.143 Uiso 0.287(6) 1 calc R U P B 4
O5 O -0.0879(2) 0.4543(2) 0.66267(18) 0.1034(9) Uani 1 1 d . U . . .
C53 C -0.0442(5) 0.5428(4) 0.6646(4) 0.143(2) Uani 1 1 d . U . . .
H92 H -0.0200 0.5858 0.7204 0.214 Uiso 1 1 calc R U . . .
H93 H -0.0939 0.5644 0.6348 0.214 Uiso 1 1 calc R U . . .
H94 H 0.0106 0.5378 0.6397 0.214 Uiso 1 1 calc R U . . .
C54 C -0.0480(2) 0.3106(2) 0.53085(17) 0.0602(7) Uani 1 1 d . . . . .
C55 C -0.1581(3) 0.2856(3) 0.5214(3) 0.0975(13) Uani 1 1 d . . . . .
H95 H -0.1932 0.2612 0.4642 0.146 Uiso 1 1 calc R U . . .
H96 H -0.1799 0.3398 0.5495 0.146 Uiso 1 1 calc R U . . .
H97 H -0.1719 0.2396 0.5444 0.146 Uiso 1 1 calc R U . . .
C56 C -0.0285(4) 0.3829(3) 0.4947(3) 0.1041(15) Uani 1 1 d . . . . .
H98 H 0.0423 0.4010 0.5014 0.156 Uiso 1 1 calc R U . . .
H99 H -0.0523 0.4360 0.5222 0.156 Uiso 1 1 calc R U . . .
H100 H -0.0629 0.3578 0.4374 0.156 Uiso 1 1 calc R U . . .
C57 C -0.0181(3) 0.2279(3) 0.4807(2) 0.0979(14) Uani 1 1 d . . . . .
H101 H -0.0272 0.1803 0.5027 0.147 Uiso 1 1 calc R U . . .
H102 H 0.0512 0.2444 0.4818 0.147 Uiso 1 1 calc R U . . .
H103 H -0.0589 0.2055 0.4252 0.147 Uiso 1 1 calc R U . . .
C58E C 0.3157(11) 0.3746(11) 0.7191(8) 0.039(3) Uani 0.644(6) 1 d . U P C 5
C59E C 0.3967(11) 0.3470(6) 0.6925(7) 0.044(2) Uani 0.644(6) 1 d . U P C 5
H104 H 0.4040 0.2870 0.6854 0.053 Uiso 0.644(6) 1 calc R U P C 5
C60E C 0.4663(5) 0.4033(6) 0.6763(5) 0.0494(16) Uani 0.644(6) 1 d . U P C 5
C61E C 0.4517(5) 0.4918(5) 0.6850(4) 0.0492(15) Uani 0.644(6) 1 d . U P C 5
C62E C 0.3768(5) 0.5242(4) 0.7139(4) 0.0497(14) Uani 0.644(6) 1 d . U P C 5
C63E C 0.3098(7) 0.4637(6) 0.7291(5) 0.0401(16) Uani 0.644(6) 1 d . U P C 5
H105 H 0.2566 0.4846 0.7476 0.048 Uiso 0.644(6) 1 calc R U P C 5
C64E C 0.5565(5) 0.3693(6) 0.6548(4) 0.0661(15) Uani 0.644(6) 1 d . U P C 5
C65E C 0.5551(5) 0.2737(7) 0.6551(5) 0.084(2) Uani 0.644(6) 1 d . U P C 5
H106 H 0.4954 0.2314 0.6163 0.126 Uiso 0.644(6) 1 calc R U P C 5
H107 H 0.5561 0.2744 0.7090 0.126 Uiso 0.644(6) 1 calc R U P C 5
H108 H 0.6130 0.2542 0.6403 0.126 Uiso 0.644(6) 1 calc R U P C 5
C66E C 0.6511(4) 0.4330(7) 0.7172(5) 0.095(2) Uani 0.644(6) 1 d . U P C 5
H109 H 0.7077 0.4234 0.6954 0.142 Uiso 0.644(6) 1 calc R U P C 5
H110 H 0.6597 0.4200 0.7664 0.142 Uiso 0.644(6) 1 calc R U P C 5
H111 H 0.6459 0.4963 0.7295 0.142 Uiso 0.644(6) 1 calc R U P C 5
C67E C 0.5640(6) 0.3649(7) 0.5713(5) 0.092(2) Uani 0.644(6) 1 d . U P C 5
H112 H 0.5014 0.3308 0.5315 0.137 Uiso 0.644(6) 1 calc R U P C 5
H113 H 0.6165 0.3345 0.5573 0.137 Uiso 0.644(6) 1 calc R U P C 5
H114 H 0.5790 0.4267 0.5718 0.137 Uiso 0.644(6) 1 calc R U P C 5
O6E O 0.5197(3) 0.5463(4) 0.6649(4) 0.0766(13) Uani 0.644(6) 1 d . U P C 5
C68E C 0.4861(5) 0.5501(6) 0.5874(5) 0.110(2) Uani 0.644(6) 1 d . U P C 5
H115 H 0.4761 0.4897 0.5459 0.165 Uiso 0.644(6) 1 calc R U P C 5
H116 H 0.5353 0.5934 0.5797 0.165 Uiso 0.644(6) 1 calc R U P C 5
H117 H 0.4239 0.5697 0.5835 0.165 Uiso 0.644(6) 1 calc R U P C 5
C69E C 0.3616(5) 0.6217(4) 0.7315(4) 0.0697(14) Uani 0.644(6) 1 d . U P C 5
C70E C 0.4597(7) 0.6929(4) 0.7542(5) 0.107(2) Uani 0.644(6) 1 d . U P C 5
H118 H 0.4473 0.7542 0.7716 0.161 Uiso 0.644(6) 1 calc R U P C 5
H119 H 0.4861 0.6822 0.7072 0.161 Uiso 0.644(6) 1 calc R U P C 5
H120 H 0.5073 0.6873 0.7980 0.161 Uiso 0.644(6) 1 calc R U P C 5
C71E C 0.2897(6) 0.6253(5) 0.6614(4) 0.0842(18) Uani 0.644(6) 1 d . U P C 5
H121 H 0.2258 0.5860 0.6523 0.126 Uiso 0.644(6) 1 calc R U P C 5
H122 H 0.3137 0.6044 0.6133 0.126 Uiso 0.644(6) 1 calc R U P C 5
H123 H 0.2826 0.6879 0.6726 0.126 Uiso 0.644(6) 1 calc R U P C 5
C72E C 0.3228(7) 0.6521(4) 0.8053(4) 0.111(3) Uani 0.644(6) 1 d . U P C 5
H124 H 0.3195 0.7160 0.8194 0.167 Uiso 0.644(6) 1 calc R U P C 5
H125 H 0.3670 0.6453 0.8503 0.167 Uiso 0.644(6) 1 calc R U P C 5
H126 H 0.2570 0.6148 0.7938 0.167 Uiso 0.644(6) 1 calc R U P C 5
C58F C 0.3245(18) 0.3656(15) 0.7081(14) 0.026(3) Uani 0.356(6) 1 d . U P C 6
C59F C 0.3959(15) 0.3252(10) 0.6837(12) 0.032(3) Uani 0.356(6) 1 d . U P C 6
H127 H 0.3944 0.2642 0.6789 0.039 Uiso 0.356(6) 1 calc R U P C 6
C60F C 0.4730(10) 0.3738(8) 0.6651(8) 0.040(2) Uani 0.356(6) 1 d . U P C 6
C61F C 0.4682(9) 0.4632(8) 0.6711(7) 0.043(2) Uani 0.356(6) 1 d . U P C 6
C62F C 0.3905(10) 0.5023(7) 0.6899(6) 0.043(2) Uani 0.356(6) 1 d . U P C 6
C63F C 0.3211(13) 0.4515(13) 0.7113(9) 0.040(3) Uani 0.356(6) 1 d . U P C 6
H128 H 0.2698 0.4774 0.7288 0.047 Uiso 0.356(6) 1 calc R U P C 6
C64F C 0.5533(8) 0.3295(8) 0.6358(7) 0.052(2) Uani 0.356(6) 1 d . U P C 6
C65F C 0.5331(8) 0.2279(7) 0.6299(7) 0.058(2) Uani 0.356(6) 1 d . U P C 6
H129 H 0.5793 0.1970 0.6044 0.087 Uiso 0.356(6) 1 calc R U P C 6
H130 H 0.4656 0.1968 0.5977 0.087 Uiso 0.356(6) 1 calc R U P C 6
H131 H 0.5418 0.2268 0.6840 0.087 Uiso 0.356(6) 1 calc R U P C 6
C66F C 0.6520(8) 0.3746(8) 0.6919(7) 0.074(3) Uani 0.356(6) 1 d . U P C 6
H132 H 0.6487 0.3843 0.7470 0.111 Uiso 0.356(6) 1 calc R U P C 6
H133 H 0.6746 0.4332 0.6880 0.111 Uiso 0.356(6) 1 calc R U P C 6
H134 H 0.6982 0.3360 0.6779 0.111 Uiso 0.356(6) 1 calc R U P C 6
C67F C 0.5476(10) 0.3204(8) 0.5486(7) 0.066(2) Uani 0.356(6) 1 d . U P C 6
H135 H 0.5657 0.3809 0.5469 0.099 Uiso 0.356(6) 1 calc R U P C 6
H136 H 0.4804 0.2906 0.5150 0.099 Uiso 0.356(6) 1 calc R U P C 6
H137 H 0.5931 0.2839 0.5284 0.099 Uiso 0.356(6) 1 calc R U P C 6
O6F O 0.5449(7) 0.5110(5) 0.6546(6) 0.066(2) Uani 0.356(6) 1 d . U P C 6
C68F C 0.6111(11) 0.5749(10) 0.7277(9) 0.114(5) Uani 0.356(6) 1 d . U P C 6
H138 H 0.5887 0.6317 0.7434 0.170 Uiso 0.356(6) 1 calc R U P C 6
H139 H 0.6770 0.5867 0.7200 0.170 Uiso 0.356(6) 1 calc R U P C 6
H140 H 0.6131 0.5501 0.7701 0.170 Uiso 0.356(6) 1 calc R U P C 6
C69F C 0.3687(8) 0.5912(7) 0.6841(7) 0.069(2) Uani 0.356(6) 1 d . U P C 6
C70F C 0.4013(13) 0.6659(11) 0.7657(9) 0.096(3) Uani 0.356(6) 1 d . U P C 6
H141 H 0.3727 0.6461 0.8032 0.144 Uiso 0.356(6) 1 calc R U P C 6
H142 H 0.3793 0.7200 0.7625 0.144 Uiso 0.356(6) 1 calc R U P C 6
H143 H 0.4732 0.6804 0.7848 0.144 Uiso 0.356(6) 1 calc R U P C 6
C71F C 0.4133(13) 0.6197(9) 0.6238(9) 0.113(4) Uani 0.356(6) 1 d . U P C 6
H144 H 0.4833 0.6487 0.6486 0.170 Uiso 0.356(6) 1 calc R U P C 6
H145 H 0.3791 0.6628 0.6087 0.170 Uiso 0.356(6) 1 calc R U P C 6
H146 H 0.4061 0.5659 0.5757 0.170 Uiso 0.356(6) 1 calc R U P C 6
C72F C 0.2550(11) 0.5798(10) 0.6502(10) 0.097(4) Uani 0.356(6) 1 d . U P C 6
H147 H 0.2306 0.5271 0.5994 0.146 Uiso 0.356(6) 1 calc R U P C 6
H148 H 0.2431 0.6346 0.6409 0.146 Uiso 0.356(6) 1 calc R U P C 6
H149 H 0.2207 0.5706 0.6891 0.146 Uiso 0.356(6) 1 calc R U P C 6
C73 C 0.2616(3) 0.3232(3) 0.4929(2) 0.0830(10) Uani 1 1 d . U . . .
H150 H 0.2702 0.3578 0.5482 0.100 Uiso 1 1 calc R U . . .
C74 C 0.2518(3) 0.3664(3) 0.4391(3) 0.0981(12) Uani 1 1 d . U . . .
H151 H 0.2531 0.4295 0.4565 0.118 Uiso 1 1 calc R U . . .
C75 C 0.2404(4) 0.3163(4) 0.3602(3) 0.1154(15) Uani 1 1 d . U . . .
H152 H 0.2334 0.3448 0.3222 0.139 Uiso 1 1 calc R U . . .
C76 C 0.2387(4) 0.2266(4) 0.3352(3) 0.1139(15) Uani 1 1 d . U . . .
H153 H 0.2310 0.1931 0.2799 0.137 Uiso 1 1 calc R U . . .
C77 C 0.2481(3) 0.1828(3) 0.3890(3) 0.0930(11) Uani 1 1 d . U . . .
H154 H 0.2468 0.1197 0.3710 0.112 Uiso 1 1 calc R U . . .
C78 C 0.2594(2) 0.2329(3) 0.4698(2) 0.0767(9) Uani 1 1 d . U . . .
H155 H 0.2655 0.2047 0.5081 0.092 Uiso 1 1 calc R U . . .
C79 C 0.5067(3) -0.0752(2) 0.9410(2) 0.0770(9) Uani 1 1 d D U . . .
H156 H 0.5119 -0.1277 0.8996 0.092 Uiso 1 1 calc R U . . .
C80 C 0.5449(2) -0.0624(2) 1.01990(19) 0.0743(8) Uani 1 1 d D U . . .
H157 H 0.5755 -0.1061 1.0334 0.089 Uiso 1 1 calc R U . . .
C81 C 0.5383(2) 0.0136(3) 1.07843(18) 0.0789(9) Uani 1 1 d D U . . .
H158 H 0.5654 0.0237 1.1333 0.095 Uiso 1 1 calc R U . . .
C82 C 0.4998(5) 0.5337(4) 0.9392(3) 0.1188(17) Uani 1 1 d . U . . .
H159 H 0.4992 0.5560 0.8972 0.143 Uiso 1 1 calc R U . . .
C83 C 0.4303(4) 0.5484(3) 0.9836(3) 0.1219(17) Uani 1 1 d . U . . .
H160 H 0.3830 0.5821 0.9733 0.146 Uiso 1 1 calc R U . . .
C84 C 0.4322(4) 0.5122(3) 1.0435(3) 0.1163(17) Uani 1 1 d . U . . .
H161 H 0.3842 0.5203 1.0728 0.140 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 O2 1.5371(16) . ?
Si1 O1 1.8519(15) . ?
Si1 C4 1.926(2) . ?
Si1 C3 1.957(2) . ?
O1 C18 1.470(3) . ?
O1 C20 1.479(3) . ?
O3 C11 1.395(3) . ?
O3 C31 1.435(3) . ?
O4 C16 1.401(3) . ?
O4 C35 1.443(5) . ?
C1 C10 1.385(3) . ?
C1 C2 1.393(3) . ?
C1 C3 1.542(3) . ?
C2 C7 1.399(3) . ?
C2 H1 0.9500 . ?
C3 C5 1.532(3) . ?
C3 C6 1.550(3) . ?
C4 C58E 1.492(17) . ?
C4 C43 1.515(3) . ?
C4 C9 1.556(3) . ?
C4 C58F 1.63(2) . ?
C5 C8 1.384(3) . ?
C5 C14 1.388(3) . ?
C6 C9 1.523(3) . ?
C6 H2 0.9900 . ?
C6 H3 0.9900 . ?
C7 C11 1.408(3) . ?
C7 C15 1.547(3) . ?
C8 C12 1.396(3) . ?
C8 H4 0.9500 . ?
C9 H5 0.9900 . ?
C9 H6 0.9900 . ?
C10 C13 1.402(3) . ?
C10 H7 0.9500 . ?
C11 C13 1.391(4) . ?
C12 C16 1.400(4) . ?
C12 C17 1.540(4) . ?
C13 C21 1.550(3) . ?
C14 C19 1.398(3) . ?
C14 H8 0.9500 . ?
C15 C22 1.530(4) . ?
C15 C29 1.532(4) . ?
C15 C23 1.541(4) . ?
C16 C19 1.400(5) . ?
C17 C30 1.509(4) . ?
C17 C25 1.536(4) . ?
C17 C33 1.540(4) . ?
C18 C28 1.509(3) . ?
C18 H9 0.9900 . ?
C18 H10 0.9900 . ?
C19 C26 1.549(4) . ?
C20 C24 1.498(4) . ?
C20 H11 0.9900 . ?
C20 H12 0.9900 . ?
C21 C41B 1.379(11) . ?
C21 C37A 1.478(5) . ?
C21 C40A 1.571(6) . ?
C21 C42B 1.587(11) . ?
C21 C38A 1.597(6) . ?
C21 C40B 1.603(10) . ?
C22 H13 0.9800 . ?
C22 H14 0.9800 . ?
C22 H15 0.9800 . ?
C23 H16 0.9800 . ?
C23 H17 0.9800 . ?
C23 H18 0.9800 . ?
C24 C27 1.523(5) . ?
C24 H19 0.9900 . ?
C24 H20 0.9900 . ?
C25 H21 0.9800 . ?
C25 H22 0.9800 . ?
C25 H23 0.9800 . ?
C26 C39 1.508(5) . ?
C26 C34 1.522(5) . ?
C26 C36 1.581(7) . ?
C27 C28 1.520(5) . ?
C27 C32 1.524(4) . ?
C27 H24 1.0000 . ?
C28 H25 0.9900 . ?
C28 H26 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 H33 0.9800 . ?
C31 H34 0.9800 . ?
C31 H35 0.9800 . ?
C32 H36 0.9800 . ?
C32 H37 0.9800 . ?
C32 H38 0.9800 . ?
C33 H39 0.9800 . ?
C33 H40 0.9800 . ?
C33 H41 0.9800 . ?
C34 H42 0.9800 . ?
C34 H43 0.9800 . ?
C34 H44 0.9800 . ?
C35 H45 0.9800 . ?
C35 H46 0.9800 . ?
C35 H47 0.9800 . ?
C36 H48 0.9800 . ?
C36 H49 0.9800 . ?
C36 H50 0.9800 . ?
C37A H51 0.9800 . ?
C37A H52 0.9800 . ?
C37A H53 0.9800 . ?
C38A H54 0.9800 . ?
C38A H55 0.9800 . ?
C38A H56 0.9800 . ?
C39 H57 0.9800 . ?
C39 H58 0.9800 . ?
C39 H59 0.9800 . ?
C40A H60 0.9800 . ?
C40A H61 0.9800 . ?
C40A H62 0.9800 . ?
C40B H63 0.9800 . ?
C40B H64 0.9800 . ?
C40B H65 0.9800 . ?
C41B H66 0.9800 . ?
C41B H67 0.9800 . ?
C41B H68 0.9800 . ?
C42B H69 0.9800 . ?
C42B H70 0.9800 . ?
C42B H71 0.9800 . ?
C43 C44 1.382(3) . ?
C43 C48 1.391(3) . ?
C44 C45 1.397(4) . ?
C44 H72 0.9500 . ?
C45 C46 1.399(4) . ?
C45 C49 1.541(4) . ?
C46 O5 1.384(3) . ?
C46 C47 1.405(4) . ?
C47 C48 1.389(3) . ?
C47 C54 1.548(4) . ?
C48 H73 0.9500 . ?
C49 C50D 1.352(14) . ?
C49 C51C 1.456(7) . ?
C49 C50C 1.579(8) . ?
C49 C52C 1.628(9) . ?
C49 C52D 1.642(16) . ?
C49 C51D 1.761(19) . ?
C50C H74 0.9800 . ?
C50C H75 0.9800 . ?
C50C H76 0.9800 . ?
C51C H77 0.9800 . ?
C51C H78 0.9800 . ?
C51C H79 0.9800 . ?
C52C H80 0.9800 . ?
C52C H81 0.9800 . ?
C52C H82 0.9800 . ?
C50D H83 0.9800 . ?
C50D H84 0.9800 . ?
C50D H85 0.9800 . ?
C51D H86 0.9800 . ?
C51D H87 0.9800 . ?
C51D H88 0.9800 . ?
C52D H89 0.9800 . ?
C52D H90 0.9800 . ?
C52D H91 0.9800 . ?
O5 C53 1.452(7) . ?
C53 H92 0.9800 . ?
C53 H93 0.9800 . ?
C53 H94 0.9800 . ?
C54 C57 1.512(5) . ?
C54 C55 1.523(5) . ?
C54 C56 1.534(5) . ?
C55 H95 0.9800 . ?
C55 H96 0.9800 . ?
C55 H97 0.9800 . ?
C56 H98 0.9800 . ?
C56 H99 0.9800 . ?
C56 H100 0.9800 . ?
C57 H101 0.9800 . ?
C57 H102 0.9800 . ?
C57 H103 0.9800 . ?
C58E C63E 1.394(19) . ?
C58E C59E 1.412(19) . ?
C59E C60E 1.389(15) . ?
C59E H104 0.9500 . ?
C60E C61E 1.424(9) . ?
C60E C64E 1.539(9) . ?
C61E C62E 1.375(9) . ?
C61E O6E 1.399(8) . ?
C62E C63E 1.399(11) . ?
C62E C69E 1.543(9) . ?
C63E H105 0.9500 . ?
C64E C65E 1.531(11) . ?
C64E C67E 1.533(9) . ?
C64E C66E 1.541(9) . ?
C65E H106 0.9800 . ?
C65E H107 0.9800 . ?
C65E H108 0.9800 . ?
C66E H109 0.9800 . ?
C66E H110 0.9800 . ?
C66E H111 0.9800 . ?
C67E H112 0.9800 . ?
C67E H113 0.9800 . ?
C67E H114 0.9800 . ?
O6E C68E 1.428(8) . ?
C68E H115 0.9800 . ?
C68E H116 0.9800 . ?
C68E H117 0.9800 . ?
C69E C71E 1.498(9) . ?
C69E C72E 1.519(10) . ?
C69E C70E 1.557(9) . ?
C70E H118 0.9800 . ?
C70E H119 0.9800 . ?
C70E H120 0.9800 . ?
C71E H121 0.9800 . ?
C71E H122 0.9800 . ?
C71E H123 0.9800 . ?
C72E H124 0.9800 . ?
C72E H125 0.9800 . ?
C72E H126 0.9800 . ?
C58F C59F 1.35(3) . ?
C58F C63F 1.37(3) . ?
C59F C60F 1.42(2) . ?
C59F H127 0.9500 . ?
C60F C61F 1.413(13) . ?
C60F C64F 1.525(15) . ?
C61F O6F 1.386(15) . ?
C61F C62F 1.395(14) . ?
C62F C63F 1.39(2) . ?
C62F C69F 1.535(14) . ?
C63F H128 0.9500 . ?
C64F C66F 1.480(15) . ?
C64F C67F 1.538(16) . ?
C64F C65F 1.577(13) . ?
C65F H129 0.9800 . ?
C65F H130 0.9800 . ?
C65F H131 0.9800 . ?
C66F H132 0.9800 . ?
C66F H133 0.9800 . ?
C66F H134 0.9800 . ?
C67F H135 0.9800 . ?
C67F H136 0.9800 . ?
C67F H137 0.9800 . ?
O6F C68F 1.425(17) . ?
C68F H138 0.9800 . ?
C68F H139 0.9800 . ?
C68F H140 0.9800 . ?
C69F C70F 1.500(17) . ?
C69F C71F 1.540(17) . ?
C69F C72F 1.575(18) . ?
C70F H141 0.9800 . ?
C70F H142 0.9800 . ?
C70F H143 0.9800 . ?
C71F H144 0.9800 . ?
C71F H145 0.9800 . ?
C71F H146 0.9800 . ?
C72F H147 0.9800 . ?
C72F H148 0.9800 . ?
C72F H149 0.9800 . ?
C73 C78 1.359(6) . ?
C73 C74 1.379(5) . ?
C73 H150 0.9500 . ?
C74 C75 1.360(7) . ?
C74 H151 0.9500 . ?
C75 C76 1.350(8) . ?
C75 H152 0.9500 . ?
C76 C77 1.384(7) . ?
C76 H153 0.9500 . ?
C77 C78 1.392(6) . ?
C77 H154 0.9500 . ?
C78 H155 0.9500 . ?
C79 C81 1.356(5) 2_657 ?
C79 C80 1.371(4) . ?
C79 H156 0.9500 . ?
C80 C81 1.358(4) . ?
C80 H157 0.9500 . ?
C81 C79 1.356(5) 2_657 ?
C81 H158 0.9500 . ?
C82 C84 1.348(8) 2_667 ?
C82 C83 1.400(8) . ?
C82 H159 0.9500 . ?
C83 C84 1.399(8) . ?
C83 H160 0.9500 . ?
C84 C82 1.348(8) 2_667 ?
C84 H161 0.9500 . ?

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
O2 Si1 O1 102.08(8) . . ?
O2 Si1 C4 123.15(9) . . ?
O1 Si1 C4 102.84(8) . . ?
O2 Si1 C3 123.06(9) . . ?
O1 Si1 C3 106.26(8) . . ?
C4 Si1 C3 97.11(9) . . ?
C18 O1 C20 111.61(18) . . ?
C18 O1 Si1 128.65(13) . . ?
C20 O1 Si1 118.07(15) . . ?
C11 O3 C31 111.85(18) . . ?
C16 O4 C35 111.9(2) . . ?
C10 C1 C2 117.03(19) . . ?
C10 C1 C3 122.58(19) . . ?
C2 C1 C3 120.39(18) . . ?
C1 C2 C7 122.5(2) . . ?
C1 C2 H1 118.7 . . ?
C7 C2 H1 118.7 . . ?
C5 C3 C1 109.37(16) . . ?
C5 C3 C6 110.96(16) . . ?
C1 C3 C6 111.90(17) . . ?
C5 C3 Si1 114.07(14) . . ?
C1 C3 Si1 110.69(13) . . ?
C6 C3 Si1 99.61(13) . . ?
C58E C4 C43 106.5(7) . . ?
C58E C4 C9 105.0(6) . . ?
C43 C4 C9 113.23(17) . . ?
C43 C4 C58F 110.8(10) . . ?
C9 C4 C58F 109.0(8) . . ?
C58E C4 Si1 115.1(6) . . ?
C43 C4 Si1 116.12(14) . . ?
C9 C4 Si1 100.38(13) . . ?
C58F C4 Si1 106.6(9) . . ?
C8 C5 C14 117.6(2) . . ?
C8 C5 C3 122.03(18) . . ?
C14 C5 C3 120.3(2) . . ?
C9 C6 C3 110.65(16) . . ?
C9 C6 H2 109.5 . . ?
C3 C6 H2 109.5 . . ?
C9 C6 H3 109.5 . . ?
C3 C6 H3 109.5 . . ?
H2 C6 H3 108.1 . . ?
C2 C7 C11 117.3(2) . . ?
C2 C7 C15 120.3(2) . . ?
C11 C7 C15 122.3(2) . . ?
C5 C8 C12 122.7(2) . . ?
C5 C8 H4 118.7 . . ?
C12 C8 H4 118.7 . . ?
C6 C9 C4 108.95(17) . . ?
C6 C9 H5 109.9 . . ?
C4 C9 H5 109.9 . . ?
C6 C9 H6 109.9 . . ?
C4 C9 H6 109.9 . . ?
H5 C9 H6 108.3 . . ?
C1 C10 C13 123.2(2) . . ?
C1 C10 H7 118.4 . . ?
C13 C10 H7 118.4 . . ?
C13 C11 O3 119.7(2) . . ?
C13 C11 C7 121.6(2) . . ?
O3 C11 C7 118.7(2) . . ?
C8 C12 C16 117.3(2) . . ?
C8 C12 C17 119.4(2) . . ?
C16 C12 C17 123.2(2) . . ?
C11 C13 C10 117.0(2) . . ?
C11 C13 C21 125.9(2) . . ?
C10 C13 C21 117.0(2) . . ?
C5 C14 C19 122.6(3) . . ?
C5 C14 H8 118.7 . . ?
C19 C14 H8 118.7 . . ?
C22 C15 C29 108.0(2) . . ?
C22 C15 C23 107.0(2) . . ?
C29 C15 C23 109.3(2) . . ?
C22 C15 C7 111.1(2) . . ?
C29 C15 C7 112.8(2) . . ?
C23 C15 C7 108.5(2) . . ?
C12 C16 C19 122.0(2) . . ?
C12 C16 O4 118.1(3) . . ?
C19 C16 O4 120.0(2) . . ?
C30 C17 C25 107.4(3) . . ?
C30 C17 C33 108.3(3) . . ?
C25 C17 C33 108.8(3) . . ?
C30 C17 C12 111.4(2) . . ?
C25 C17 C12 109.8(2) . . ?
C33 C17 C12 111.0(3) . . ?
O1 C18 C28 109.6(2) . . ?
O1 C18 H9 109.7 . . ?
C28 C18 H9 109.7 . . ?
O1 C18 H10 109.7 . . ?
C28 C18 H10 109.7 . . ?
H9 C18 H10 108.2 . . ?
C14 C19 C16 117.0(2) . . ?
C14 C19 C26 116.4(3) . . ?
C16 C19 C26 126.5(2) . . ?
O1 C20 C24 109.8(2) . . ?
O1 C20 H11 109.7 . . ?
C24 C20 H11 109.7 . . ?
O1 C20 H12 109.7 . . ?
C24 C20 H12 109.7 . . ?
H11 C20 H12 108.2 . . ?
C41B C21 C13 116.1(4) . . ?
C37A C21 C13 119.8(3) . . ?
C37A C21 C40A 110.2(3) . . ?
C13 C21 C40A 108.1(3) . . ?
C41B C21 C42B 112.2(7) . . ?
C13 C21 C42B 111.8(5) . . ?
C37A C21 C38A 105.4(3) . . ?
C13 C21 C38A 107.1(2) . . ?
C40A C21 C38A 105.3(4) . . ?
C41B C21 C40B 110.8(6) . . ?
C13 C21 C40B 101.3(4) . . ?
C42B C21 C40B 103.4(6) . . ?
C15 C22 H13 109.5 . . ?
C15 C22 H14 109.5 . . ?
H13 C22 H14 109.5 . . ?
C15 C22 H15 109.5 . . ?
H13 C22 H15 109.5 . . ?
H14 C22 H15 109.5 . . ?
C15 C23 H16 109.5 . . ?
C15 C23 H17 109.5 . . ?
H16 C23 H17 109.5 . . ?
C15 C23 H18 109.5 . . ?
H16 C23 H18 109.5 . . ?
H17 C23 H18 109.5 . . ?
C20 C24 C27 112.4(2) . . ?
C20 C24 H19 109.1 . . ?
C27 C24 H19 109.1 . . ?
C20 C24 H20 109.1 . . ?
C27 C24 H20 109.1 . . ?
H19 C24 H20 107.9 . . ?
C17 C25 H21 109.5 . . ?
C17 C25 H22 109.5 . . ?
H21 C25 H22 109.5 . . ?
C17 C25 H23 109.5 . . ?
H21 C25 H23 109.5 . . ?
H22 C25 H23 109.5 . . ?
C39 C26 C34 111.0(3) . . ?
C39 C26 C19 117.8(4) . . ?
C34 C26 C19 110.5(3) . . ?
C39 C26 C36 104.0(4) . . ?
C34 C26 C36 105.6(4) . . ?
C19 C26 C36 107.0(2) . . ?
C28 C27 C24 109.4(2) . . ?
C28 C27 C32 111.9(3) . . ?
C24 C27 C32 111.4(3) . . ?
C28 C27 H24 108.0 . . ?
C24 C27 H24 108.0 . . ?
C32 C27 H24 108.0 . . ?
C18 C28 C27 111.8(2) . . ?
C18 C28 H25 109.3 . . ?
C27 C28 H25 109.3 . . ?
C18 C28 H26 109.3 . . ?
C27 C28 H26 109.3 . . ?
H25 C28 H26 107.9 . . ?
C15 C29 H27 109.5 . . ?
C15 C29 H28 109.5 . . ?
H27 C29 H28 109.5 . . ?
C15 C29 H29 109.5 . . ?
H27 C29 H29 109.5 . . ?
H28 C29 H29 109.5 . . ?
C17 C30 H30 109.5 . . ?
C17 C30 H31 109.5 . . ?
H30 C30 H31 109.5 . . ?
C17 C30 H32 109.5 . . ?
H30 C30 H32 109.5 . . ?
H31 C30 H32 109.5 . . ?
O3 C31 H33 109.5 . . ?
O3 C31 H34 109.5 . . ?
H33 C31 H34 109.5 . . ?
O3 C31 H35 109.5 . . ?
H33 C31 H35 109.5 . . ?
H34 C31 H35 109.5 . . ?
C27 C32 H36 109.5 . . ?
C27 C32 H37 109.5 . . ?
H36 C32 H37 109.5 . . ?
C27 C32 H38 109.5 . . ?
H36 C32 H38 109.5 . . ?
H37 C32 H38 109.5 . . ?
C17 C33 H39 109.5 . . ?
C17 C33 H40 109.5 . . ?
H39 C33 H40 109.5 . . ?
C17 C33 H41 109.5 . . ?
H39 C33 H41 109.5 . . ?
H40 C33 H41 109.5 . . ?
C26 C34 H42 109.5 . . ?
C26 C34 H43 109.5 . . ?
H42 C34 H43 109.5 . . ?
C26 C34 H44 109.5 . . ?
H42 C34 H44 109.5 . . ?
H43 C34 H44 109.5 . . ?
O4 C35 H45 109.5 . . ?
O4 C35 H46 109.5 . . ?
H45 C35 H46 109.5 . . ?
O4 C35 H47 109.5 . . ?
H45 C35 H47 109.5 . . ?
H46 C35 H47 109.5 . . ?
C26 C36 H48 109.5 . . ?
C26 C36 H49 109.5 . . ?
H48 C36 H49 109.5 . . ?
C26 C36 H50 109.5 . . ?
H48 C36 H50 109.5 . . ?
H49 C36 H50 109.5 . . ?
C21 C37A H51 109.5 . . ?
C21 C37A H52 109.5 . . ?
H51 C37A H52 109.5 . . ?
C21 C37A H53 109.5 . . ?
H51 C37A H53 109.5 . . ?
H52 C37A H53 109.5 . . ?
C21 C38A H54 109.5 . . ?
C21 C38A H55 109.5 . . ?
H54 C38A H55 109.5 . . ?
C21 C38A H56 109.5 . . ?
H54 C38A H56 109.5 . . ?
H55 C38A H56 109.5 . . ?
C26 C39 H57 109.5 . . ?
C26 C39 H58 109.5 . . ?
H57 C39 H58 109.5 . . ?
C26 C39 H59 109.5 . . ?
H57 C39 H59 109.5 . . ?
H58 C39 H59 109.5 . . ?
C21 C40A H60 109.5 . . ?
C21 C40A H61 109.5 . . ?
H60 C40A H61 109.5 . . ?
C21 C40A H62 109.5 . . ?
H60 C40A H62 109.5 . . ?
H61 C40A H62 109.5 . . ?
C21 C40B H63 109.5 . . ?
C21 C40B H64 109.5 . . ?
H63 C40B H64 109.5 . . ?
C21 C40B H65 109.5 . . ?
H63 C40B H65 109.5 . . ?
H64 C40B H65 109.5 . . ?
C21 C41B H66 109.5 . . ?
C21 C41B H67 109.5 . . ?
H66 C41B H67 109.5 . . ?
C21 C41B H68 109.5 . . ?
H66 C41B H68 109.5 . . ?
H67 C41B H68 109.5 . . ?
C21 C42B H69 109.5 . . ?
C21 C42B H70 109.5 . . ?
H69 C42B H70 109.5 . . ?
C21 C42B H71 109.5 . . ?
H69 C42B H71 109.5 . . ?
H70 C42B H71 109.5 . . ?
C44 C43 C48 118.0(2) . . ?
C44 C43 C4 121.5(2) . . ?
C48 C43 C4 120.29(19) . . ?
C43 C44 C45 123.1(2) . . ?
C43 C44 H72 118.5 . . ?
C45 C44 H72 118.5 . . ?
C44 C45 C46 116.4(3) . . ?
C44 C45 C49 116.9(3) . . ?
C46 C45 C49 126.6(3) . . ?
O5 C46 C45 118.1(3) . . ?
O5 C46 C47 119.7(3) . . ?
C45 C46 C47 122.1(2) . . ?
C48 C47 C46 117.6(2) . . ?
C48 C47 C54 119.4(2) . . ?
C46 C47 C54 123.0(2) . . ?
C47 C48 C43 121.9(2) . . ?
C47 C48 H73 119.1 . . ?
C43 C48 H73 119.1 . . ?
C50D C49 C45 116.9(7) . . ?
C51C C49 C45 113.6(4) . . ?
C51C C49 C50C 109.8(5) . . ?
C45 C49 C50C 114.4(4) . . ?
C51C C49 C52C 108.8(4) . . ?
C45 C49 C52C 105.3(3) . . ?
C50C C49 C52C 104.2(6) . . ?
C50D C49 C52D 114.9(10) . . ?
C45 C49 C52D 111.1(5) . . ?
C50D C49 C51D 114.0(11) . . ?
C45 C49 C51D 105.6(6) . . ?
C52D C49 C51D 91.3(9) . . ?
C49 C50C H74 109.5 . . ?
C49 C50C H75 109.5 . . ?
H74 C50C H75 109.5 . . ?
C49 C50C H76 109.5 . . ?
H74 C50C H76 109.5 . . ?
H75 C50C H76 109.5 . . ?
C49 C51C H77 109.5 . . ?
C49 C51C H78 109.5 . . ?
H77 C51C H78 109.5 . . ?
C49 C51C H79 109.5 . . ?
H77 C51C H79 109.5 . . ?
H78 C51C H79 109.5 . . ?
C49 C52C H80 109.5 . . ?
C49 C52C H81 109.5 . . ?
H80 C52C H81 109.5 . . ?
C49 C52C H82 109.5 . . ?
H80 C52C H82 109.5 . . ?
H81 C52C H82 109.5 . . ?
C49 C50D H83 109.5 . . ?
C49 C50D H84 109.5 . . ?
H83 C50D H84 109.5 . . ?
C49 C50D H85 109.5 . . ?
H83 C50D H85 109.5 . . ?
H84 C50D H85 109.5 . . ?
C49 C51D H86 109.5 . . ?
C49 C51D H87 109.5 . . ?
H86 C51D H87 109.5 . . ?
C49 C51D H88 109.5 . . ?
H86 C51D H88 109.5 . . ?
H87 C51D H88 109.5 . . ?
C49 C52D H89 109.5 . . ?
C49 C52D H90 109.5 . . ?
H89 C52D H90 109.5 . . ?
C49 C52D H91 109.5 . . ?
H89 C52D H91 109.5 . . ?
H90 C52D H91 109.5 . . ?
C46 O5 C53 111.0(3) . . ?
O5 C53 H92 109.5 . . ?
O5 C53 H93 109.5 . . ?
H92 C53 H93 109.5 . . ?
O5 C53 H94 109.5 . . ?
H92 C53 H94 109.5 . . ?
H93 C53 H94 109.5 . . ?
C57 C54 C55 108.3(3) . . ?
C57 C54 C56 106.5(4) . . ?
C55 C54 C56 108.3(3) . . ?
C57 C54 C47 111.6(2) . . ?
C55 C54 C47 111.0(3) . . ?
C56 C54 C47 110.9(2) . . ?
C54 C55 H95 109.5 . . ?
C54 C55 H96 109.5 . . ?
H95 C55 H96 109.5 . . ?
C54 C55 H97 109.5 . . ?
H95 C55 H97 109.5 . . ?
H96 C55 H97 109.5 . . ?
C54 C56 H98 109.5 . . ?
C54 C56 H99 109.5 . . ?
H98 C56 H99 109.5 . . ?
C54 C56 H100 109.5 . . ?
H98 C56 H100 109.5 . . ?
H99 C56 H100 109.5 . . ?
C54 C57 H101 109.5 . . ?
C54 C57 H102 109.5 . . ?
H101 C57 H102 109.5 . . ?
C54 C57 H103 109.5 . . ?
H101 C57 H103 109.5 . . ?
H102 C57 H103 109.5 . . ?
C63E C58E C59E 115.7(12) . . ?
C63E C58E C4 120.9(10) . . ?
C59E C58E C4 123.2(13) . . ?
C60E C59E C58E 123.1(10) . . ?
C60E C59E H104 118.4 . . ?
C58E C59E H104 118.4 . . ?
C59E C60E C61E 117.1(7) . . ?
C59E C60E C64E 118.8(8) . . ?
C61E C60E C64E 123.9(7) . . ?
C62E C61E O6E 120.9(6) . . ?
C62E C61E C60E 122.5(6) . . ?
O6E C61E C60E 116.6(7) . . ?
C61E C62E C63E 116.9(6) . . ?
C61E C62E C69E 125.4(5) . . ?
C63E C62E C69E 117.8(6) . . ?
C58E C63E C62E 124.5(8) . . ?
C58E C63E H105 117.7 . . ?
C62E C63E H105 117.7 . . ?
C65E C64E C67E 106.6(6) . . ?
C65E C64E C60E 112.0(6) . . ?
C67E C64E C60E 112.8(6) . . ?
C65E C64E C66E 107.4(6) . . ?
C67E C64E C66E 108.2(6) . . ?
C60E C64E C66E 109.6(6) . . ?
C64E C65E H106 109.5 . . ?
C64E C65E H107 109.5 . . ?
H106 C65E H107 109.5 . . ?
C64E C65E H108 109.5 . . ?
H106 C65E H108 109.5 . . ?
H107 C65E H108 109.5 . . ?
C64E C66E H109 109.5 . . ?
C64E C66E H110 109.5 . . ?
H109 C66E H110 109.5 . . ?
C64E C66E H111 109.5 . . ?
H109 C66E H111 109.5 . . ?
H110 C66E H111 109.5 . . ?
C64E C67E H112 109.5 . . ?
C64E C67E H113 109.5 . . ?
H112 C67E H113 109.5 . . ?
C64E C67E H114 109.5 . . ?
H112 C67E H114 109.5 . . ?
H113 C67E H114 109.5 . . ?
C61E O6E C68E 114.4(5) . . ?
O6E C68E H115 109.5 . . ?
O6E C68E H116 109.5 . . ?
H115 C68E H116 109.5 . . ?
O6E C68E H117 109.5 . . ?
H115 C68E H117 109.5 . . ?
H116 C68E H117 109.5 . . ?
C71E C69E C72E 109.1(6) . . ?
C71E C69E C62E 110.3(5) . . ?
C72E C69E C62E 109.8(4) . . ?
C71E C69E C70E 110.4(5) . . ?
C72E C69E C70E 104.2(7) . . ?
C62E C69E C70E 112.8(6) . . ?
C69E C70E H118 109.5 . . ?
C69E C70E H119 109.5 . . ?
H118 C70E H119 109.5 . . ?
C69E C70E H120 109.5 . . ?
H118 C70E H120 109.5 . . ?
H119 C70E H120 109.5 . . ?
C69E C71E H121 109.5 . . ?
C69E C71E H122 109.5 . . ?
H121 C71E H122 109.5 . . ?
C69E C71E H123 109.5 . . ?
H121 C71E H123 109.5 . . ?
H122 C71E H123 109.5 . . ?
C69E C72E H124 109.5 . . ?
C69E C72E H125 109.5 . . ?
H124 C72E H125 109.5 . . ?
C69E C72E H126 109.5 . . ?
H124 C72E H126 109.5 . . ?
H125 C72E H126 109.5 . . ?
C59F C58F C63F 121.6(19) . . ?
C59F C58F C4 120.8(18) . . ?
C63F C58F C4 117.4(17) . . ?
C58F C59F C60F 120.2(15) . . ?
C58F C59F H127 119.9 . . ?
C60F C59F H127 119.9 . . ?
C61F C60F C59F 116.4(12) . . ?
C61F C60F C64F 122.1(11) . . ?
C59F C60F C64F 121.4(11) . . ?
O6F C61F C62F 120.3(11) . . ?
O6F C61F C60F 116.2(10) . . ?
C62F C61F C60F 123.4(10) . . ?
C63F C62F C61F 115.9(11) . . ?
C63F C62F C69F 116.2(12) . . ?
C61F C62F C69F 127.8(10) . . ?
C58F C63F C62F 122.1(15) . . ?
C58F C63F H128 118.9 . . ?
C62F C63F H128 118.9 . . ?
C66F C64F C60F 112.4(9) . . ?
C66F C64F C67F 113.8(9) . . ?
C60F C64F C67F 110.9(10) . . ?
C66F C64F C65F 106.4(10) . . ?
C60F C64F C65F 109.3(8) . . ?
C67F C64F C65F 103.4(8) . . ?
C64F C65F H129 109.5 . . ?
C64F C65F H130 109.5 . . ?
H129 C65F H130 109.5 . . ?
C64F C65F H131 109.5 . . ?
H129 C65F H131 109.5 . . ?
H130 C65F H131 109.5 . . ?
C64F C66F H132 109.5 . . ?
C64F C66F H133 109.5 . . ?
H132 C66F H133 109.5 . . ?
C64F C66F H134 109.5 . . ?
H132 C66F H134 109.5 . . ?
H133 C66F H134 109.5 . . ?
C64F C67F H135 109.5 . . ?
C64F C67F H136 109.5 . . ?
H135 C67F H136 109.5 . . ?
C64F C67F H137 109.5 . . ?
H135 C67F H137 109.5 . . ?
H136 C67F H137 109.5 . . ?
C61F O6F C68F 109.9(9) . . ?
O6F C68F H138 109.5 . . ?
O6F C68F H139 109.5 . . ?
H138 C68F H139 109.5 . . ?
O6F C68F H140 109.5 . . ?
H138 C68F H140 109.5 . . ?
H139 C68F H140 109.5 . . ?
C70F C69F C62F 110.3(10) . . ?
C70F C69F C71F 110.8(11) . . ?
C62F C69F C71F 113.7(10) . . ?
C70F C69F C72F 107.9(11) . . ?
C62F C69F C72F 110.5(9) . . ?
C71F C69F C72F 103.3(11) . . ?
C69F C70F H141 109.5 . . ?
C69F C70F H142 109.5 . . ?
H141 C70F H142 109.5 . . ?
C69F C70F H143 109.5 . . ?
H141 C70F H143 109.5 . . ?
H142 C70F H143 109.5 . . ?
C69F C71F H144 109.5 . . ?
C69F C71F H145 109.5 . . ?
H144 C71F H145 109.5 . . ?
C69F C71F H146 109.5 . . ?
H144 C71F H146 109.5 . . ?
H145 C71F H146 109.5 . . ?
C69F C72F H147 109.5 . . ?
C69F C72F H148 109.5 . . ?
H147 C72F H148 109.5 . . ?
C69F C72F H149 109.5 . . ?
H147 C72F H149 109.5 . . ?
H148 C72F H149 109.5 . . ?
C78 C73 C74 122.4(4) . . ?
C78 C73 H150 118.8 . . ?
C74 C73 H150 118.8 . . ?
C75 C74 C73 118.2(5) . . ?
C75 C74 H151 120.9 . . ?
C73 C74 H151 120.9 . . ?
C76 C75 C74 121.0(4) . . ?
C76 C75 H152 119.5 . . ?
C74 C75 H152 119.5 . . ?
C75 C76 C77 121.0(4) . . ?
C75 C76 H153 119.5 . . ?
C77 C76 H153 119.5 . . ?
C76 C77 C78 118.8(4) . . ?
C76 C77 H154 120.6 . . ?
C78 C77 H154 120.6 . . ?
C73 C78 C77 118.5(4) . . ?
C73 C78 H155 120.7 . . ?
C77 C78 H155 120.7 . . ?
C81 C79 C80 120.6(3) 2_657 . ?
C81 C79 H156 119.7 2_657 . ?
C80 C79 H156 119.7 . . ?
C81 C80 C79 119.1(3) . . ?
C81 C80 H157 120.5 . . ?
C79 C80 H157 120.5 . . ?
C79 C81 C80 120.4(3) 2_657 . ?
C79 C81 H158 119.8 2_657 . ?
C80 C81 H158 119.8 . . ?
C84 C82 C83 119.6(6) 2_667 . ?
C84 C82 H159 120.2 2_667 . ?
C83 C82 H159 120.2 . . ?
C84 C83 C82 118.3(6) . . ?
C84 C83 H160 120.8 . . ?
C82 C83 H160 120.8 . . ?
C82 C84 C83 122.1(6) 2_667 . ?
C82 C84 H161 119.0 2_667 . ?
C83 C84 H161 119.0 . . ?

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
O2 Si1 O1 C18 -172.10(17) . . . . ?
C4 Si1 O1 C18 -43.61(18) . . . . ?
C3 Si1 O1 C18 57.85(18) . . . . ?
O2 Si1 O1 C20 23.99(16) . . . . ?
C4 Si1 O1 C20 152.47(15) . . . . ?
C3 Si1 O1 C20 -106.07(16) . . . . ?
C10 C1 C2 C7 6.8(3) . . . . ?
C3 C1 C2 C7 -173.40(17) . . . . ?
C10 C1 C3 C5 125.1(2) . . . . ?
C2 C1 C3 C5 -54.6(2) . . . . ?
C10 C1 C3 C6 1.7(3) . . . . ?
C2 C1 C3 C6 -178.01(17) . . . . ?
C10 C1 C3 Si1 -108.40(18) . . . . ?
C2 C1 C3 Si1 71.9(2) . . . . ?
C1 C3 C5 C8 87.3(2) . . . . ?
C6 C3 C5 C8 -148.8(2) . . . . ?
Si1 C3 C5 C8 -37.3(2) . . . . ?
C1 C3 C5 C14 -93.3(2) . . . . ?
C6 C3 C5 C14 30.6(3) . . . . ?
Si1 C3 C5 C14 142.14(18) . . . . ?
C5 C3 C6 C9 157.94(17) . . . . ?
C1 C3 C6 C9 -79.6(2) . . . . ?
Si1 C3 C6 C9 37.42(18) . . . . ?
C1 C2 C7 C11 1.8(3) . . . . ?
C1 C2 C7 C15 -174.88(19) . . . . ?
C14 C5 C8 C12 5.6(3) . . . . ?
C3 C5 C8 C12 -174.92(19) . . . . ?
C3 C6 C9 C4 -55.4(2) . . . . ?
C58E C4 C9 C6 -79.6(7) . . . . ?
C43 C4 C9 C6 164.63(17) . . . . ?
C58F C4 C9 C6 -71.6(10) . . . . ?
Si1 C4 C9 C6 40.19(18) . . . . ?
C2 C1 C10 C13 -6.6(3) . . . . ?
C3 C1 C10 C13 173.67(18) . . . . ?
C31 O3 C11 C13 79.9(3) . . . . ?
C31 O3 C11 C7 -100.3(3) . . . . ?
C2 C7 C11 C13 -11.4(3) . . . . ?
C15 C7 C11 C13 165.2(2) . . . . ?
C2 C7 C11 O3 168.81(18) . . . . ?
C15 C7 C11 O3 -14.6(3) . . . . ?
C5 C8 C12 C16 -0.4(3) . . . . ?
C5 C8 C12 C17 -176.7(2) . . . . ?
O3 C11 C13 C10 -168.55(19) . . . . ?
C7 C11 C13 C10 11.7(3) . . . . ?
O3 C11 C13 C21 14.3(3) . . . . ?
C7 C11 C13 C21 -165.5(2) . . . . ?
C1 C10 C13 C11 -2.4(3) . . . . ?
C1 C10 C13 C21 175.0(2) . . . . ?
C8 C5 C14 C19 -3.2(3) . . . . ?
C3 C5 C14 C19 177.3(2) . . . . ?
C2 C7 C15 C22 5.5(3) . . . . ?
C11 C7 C15 C22 -171.0(2) . . . . ?
C2 C7 C15 C29 -115.9(2) . . . . ?
C11 C7 C15 C29 67.6(3) . . . . ?
C2 C7 C15 C23 122.8(2) . . . . ?
C11 C7 C15 C23 -53.7(3) . . . . ?
C8 C12 C16 C19 -7.6(4) . . . . ?
C17 C12 C16 C19 168.6(2) . . . . ?
C8 C12 C16 O4 173.6(2) . . . . ?
C17 C12 C16 O4 -10.3(4) . . . . ?
C35 O4 C16 C12 -101.2(4) . . . . ?
C35 O4 C16 C19 80.0(4) . . . . ?
C8 C12 C17 C30 6.8(3) . . . . ?
C16 C12 C17 C30 -169.3(3) . . . . ?
C8 C12 C17 C25 125.6(2) . . . . ?
C16 C12 C17 C25 -50.5(3) . . . . ?
C8 C12 C17 C33 -114.1(3) . . . . ?
C16 C12 C17 C33 69.8(3) . . . . ?
C20 O1 C18 C28 -60.3(2) . . . . ?
Si1 O1 C18 C28 134.92(18) . . . . ?
C5 C14 C19 C16 -4.2(4) . . . . ?
C5 C14 C19 C26 172.1(2) . . . . ?
C12 C16 C19 C14 9.8(4) . . . . ?
O4 C16 C19 C14 -171.4(2) . . . . ?
C12 C16 C19 C26 -166.1(3) . . . . ?
O4 C16 C19 C26 12.6(4) . . . . ?
C18 O1 C20 C24 59.8(3) . . . . ?
Si1 O1 C20 C24 -133.65(19) . . . . ?
C11 C13 C21 C41B 176.9(6) . . . . ?
C10 C13 C21 C41B -0.2(6) . . . . ?
C11 C13 C21 C37A 8.2(4) . . . . ?
C10 C13 C21 C37A -168.9(3) . . . . ?
C11 C13 C21 C40A -119.0(4) . . . . ?
C10 C13 C21 C40A 63.8(4) . . . . ?
C11 C13 C21 C42B -52.6(6) . . . . ?
C10 C13 C21 C42B 130.3(5) . . . . ?
C11 C13 C21 C38A 128.0(3) . . . . ?
C10 C13 C21 C38A -49.2(3) . . . . ?
C11 C13 C21 C40B 57.0(5) . . . . ?
C10 C13 C21 C40B -120.2(5) . . . . ?
O1 C20 C24 C27 -56.1(3) . . . . ?
C14 C19 C26 C39 -169.7(4) . . . . ?
C16 C19 C26 C39 6.2(5) . . . . ?
C14 C19 C26 C34 61.3(4) . . . . ?
C16 C19 C26 C34 -122.8(4) . . . . ?
C14 C19 C26 C36 -53.2(3) . . . . ?
C16 C19 C26 C36 122.8(3) . . . . ?
C20 C24 C27 C28 52.9(3) . . . . ?
C20 C24 C27 C32 177.1(3) . . . . ?
O1 C18 C28 C27 57.2(3) . . . . ?
C24 C27 C28 C18 -53.2(3) . . . . ?
C32 C27 C28 C18 -177.1(3) . . . . ?
C58E C4 C43 C44 -102.8(6) . . . . ?
C9 C4 C43 C44 12.1(3) . . . . ?
C58F C4 C43 C44 -110.8(8) . . . . ?
Si1 C4 C43 C44 127.5(2) . . . . ?
C58E C4 C43 C48 72.3(6) . . . . ?
C9 C4 C43 C48 -172.74(18) . . . . ?
C58F C4 C43 C48 64.4(8) . . . . ?
Si1 C4 C43 C48 -57.3(2) . . . . ?
C48 C43 C44 C45 -5.1(4) . . . . ?
C4 C43 C44 C45 170.2(2) . . . . ?
C43 C44 C45 C46 -2.2(4) . . . . ?
C43 C44 C45 C49 176.3(3) . . . . ?
C44 C45 C46 O5 -169.9(3) . . . . ?
C49 C45 C46 O5 11.7(5) . . . . ?
C44 C45 C46 C47 9.7(5) . . . . ?
C49 C45 C46 C47 -168.6(3) . . . . ?
O5 C46 C47 C48 170.1(3) . . . . ?
C45 C46 C47 C48 -9.6(4) . . . . ?
O5 C46 C47 C54 -10.2(4) . . . . ?
C45 C46 C47 C54 170.1(3) . . . . ?
C46 C47 C48 C43 1.8(4) . . . . ?
C54 C47 C48 C43 -178.0(2) . . . . ?
C44 C43 C48 C47 5.3(3) . . . . ?
C4 C43 C48 C47 -170.1(2) . . . . ?
C44 C45 C49 C50D -122.9(11) . . . . ?
C46 C45 C49 C50D 55.5(12) . . . . ?
C44 C45 C49 C51C 65.9(5) . . . . ?
C46 C45 C49 C51C -115.8(4) . . . . ?
C44 C45 C49 C50C -166.8(6) . . . . ?
C46 C45 C49 C50C 11.5(8) . . . . ?
C44 C45 C49 C52C -53.0(4) . . . . ?
C46 C45 C49 C52C 125.3(4) . . . . ?
C44 C45 C49 C52D 11.6(9) . . . . ?
C46 C45 C49 C52D -170.1(8) . . . . ?
C44 C45 C49 C51D 109.2(7) . . . . ?
C46 C45 C49 C51D -72.5(7) . . . . ?
C45 C46 O5 C53 83.0(5) . . . . ?
C47 C46 O5 C53 -96.7(4) . . . . ?
C48 C47 C54 C57 12.9(4) . . . . ?
C46 C47 C54 C57 -166.8(3) . . . . ?
C48 C47 C54 C55 133.9(3) . . . . ?
C46 C47 C54 C55 -45.8(4) . . . . ?
C48 C47 C54 C56 -105.7(3) . . . . ?
C46 C47 C54 C56 74.6(4) . . . . ?
C43 C4 C58E C63E 36.1(12) . . . . ?
C9 C4 C58E C63E -84.2(11) . . . . ?
Si1 C4 C58E C63E 166.4(8) . . . . ?
C43 C4 C58E C59E -149.1(10) . . . . ?
C9 C4 C58E C59E 90.6(11) . . . . ?
Si1 C4 C58E C59E -18.8(14) . . . . ?
C63E C58E C59E C60E -0.6(16) . . . . ?
C4 C58E C59E C60E -175.7(10) . . . . ?
C58E C59E C60E C61E -2.0(14) . . . . ?
C58E C59E C60E C64E 174.7(10) . . . . ?
C59E C60E C61E C62E 4.8(10) . . . . ?
C64E C60E C61E C62E -171.8(6) . . . . ?
C59E C60E C61E O6E -177.1(7) . . . . ?
C64E C60E C61E O6E 6.4(9) . . . . ?
O6E C61E C62E C63E 177.3(6) . . . . ?
C60E C61E C62E C63E -4.6(9) . . . . ?
O6E C61E C62E C69E -3.4(9) . . . . ?
C60E C61E C62E C69E 174.6(6) . . . . ?
C59E C58E C63E C62E 0.8(15) . . . . ?
C4 C58E C63E C62E 176.0(9) . . . . ?
C61E C62E C63E C58E 1.8(11) . . . . ?
C69E C62E C63E C58E -177.5(9) . . . . ?
C59E C60E C64E C65E -0.2(9) . . . . ?
C61E C60E C64E C65E 176.2(6) . . . . ?
C59E C60E C64E C67E 120.0(8) . . . . ?
C61E C60E C64E C67E -63.5(9) . . . . ?
C59E C60E C64E C66E -119.3(8) . . . . ?
C61E C60E C64E C66E 57.2(9) . . . . ?
C62E C61E O6E C68E -81.1(8) . . . . ?
C60E C61E O6E C68E 100.7(8) . . . . ?
C61E C62E C69E C71E 95.9(7) . . . . ?
C63E C62E C69E C71E -84.9(8) . . . . ?
C61E C62E C69E C72E -143.7(7) . . . . ?
C63E C62E C69E C72E 35.5(8) . . . . ?
C61E C62E C69E C70E -28.0(9) . . . . ?
C63E C62E C69E C70E 151.2(7) . . . . ?
C43 C4 C58F C59F -148.1(16) . . . . ?
C9 C4 C58F C59F 86.7(17) . . . . ?
Si1 C4 C58F C59F -21(2) . . . . ?
C43 C4 C58F C63F 37.0(18) . . . . ?
C9 C4 C58F C63F -88.2(17) . . . . ?
Si1 C4 C58F C63F 164.2(14) . . . . ?
C63F C58F C59F C60F 4(3) . . . . ?
C4 C58F C59F C60F -171.1(15) . . . . ?
C58F C59F C60F C61F -2(2) . . . . ?
C58F C59F C60F C64F -178.7(16) . . . . ?
C59F C60F C61F O6F 178.6(12) . . . . ?
C64F C60F C61F O6F -4.7(17) . . . . ?
C59F C60F C61F C62F -3.3(18) . . . . ?
C64F C60F C61F C62F 173.4(11) . . . . ?
O6F C61F C62F C63F -175.3(11) . . . . ?
C60F C61F C62F C63F 6.7(17) . . . . ?
O6F C61F C62F C69F 9.3(18) . . . . ?
C60F C61F C62F C69F -168.7(11) . . . . ?
C59F C58F C63F C62F 0(3) . . . . ?
C4 C58F C63F C62F 174.9(14) . . . . ?
C61F C62F C63F C58F -5(2) . . . . ?
C69F C62F C63F C58F 170.9(15) . . . . ?
C61F C60F C64F C66F 66.3(15) . . . . ?
C59F C60F C64F C66F -117.2(14) . . . . ?
C61F C60F C64F C67F -62.3(14) . . . . ?
C59F C60F C64F C67F 114.2(14) . . . . ?
C61F C60F C64F C65F -175.7(11) . . . . ?
C59F C60F C64F C65F 0.8(16) . . . . ?
C62F C61F O6F C68F 78.8(14) . . . . ?
C60F C61F O6F C68F -103.0(12) . . . . ?
C63F C62F C69F C70F 83.3(14) . . . . ?
C61F C62F C69F C70F -101.3(14) . . . . ?
C63F C62F C69F C71F -151.6(12) . . . . ?
C61F C62F C69F C71F 23.8(17) . . . . ?
C63F C62F C69F C72F -35.9(14) . . . . ?
C61F C62F C69F C72F 139.5(12) . . . . ?
C78 C73 C74 C75 -0.5(7) . . . . ?
C73 C74 C75 C76 -0.1(8) . . . . ?
C74 C75 C76 C77 0.4(9) . . . . ?
C75 C76 C77 C78 -0.1(8) . . . . ?
C74 C73 C78 C77 0.8(6) . . . . ?
C76 C77 C78 C73 -0.5(6) . . . . ?
C81 C79 C80 C81 -1.0(6) 2_657 . . . ?
C79 C80 C81 C79 1.0(6) . . . 2_657 ?
C84 C82 C83 C84 -1.8(6) 2_667 . . . ?
C82 C83 C84 C82 1.8(6) . . . 2_667 ?

_refine_diff_density_max         0.681
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.066


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-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_rk028a_a
_database_code_depnum_ccdc_archive 'CCDC 2036687'
loop_
_audit_author_name
_audit_author_address
'Ryo Kobayashi'
;Tohoku University
Japan
;
_audit_update_record             
;
2020-10-12 deposited with the CCDC.	2020-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C136 H108 O12 Si2, C6H6, C6H6'
_chemical_formula_sum            'C148 H220 O12 Si2'
_chemical_formula_weight         2247.41

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                   13.867(3)
_cell_length_b                   15.476(3)
_cell_length_c                   16.803(3)
_cell_angle_alpha                69.374(5)
_cell_angle_beta                 83.503(5)
_cell_angle_gamma                80.551(5)
_cell_volume                     3323.1(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3609
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      21.82

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.086
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5357
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            41172
_diffrn_reflns_av_unetI/netI     0.1283
_diffrn_reflns_av_R_equivalents  0.1217
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.297
_diffrn_reflns_theta_max         25.800
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12657
_reflns_number_gt                7812
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0729P)²+4.0712P] 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         12657
_refine_ls_number_parameters     808
_refine_ls_number_restraints     1144
_refine_ls_R_factor_all          0.1528
_refine_ls_R_factor_gt           0.0928
_refine_ls_wR_factor_ref         0.2138
_refine_ls_wR_factor_gt          0.1873
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.62164(7) 0.67630(7) 0.34733(6) 0.0119(2) Uani 1 1 d . U . . .
C1 C 0.6553(2) 0.7388(3) 0.2278(2) 0.0120(8) Uani 1 1 d . U . . .
C2 C 0.6995(3) 0.8234(3) 0.2339(2) 0.0156(8) Uani 1 1 d . U . . .
H1 H 0.7718 0.8088 0.2330 0.019 Uiso 1 1 calc R U . . .
H2 H 0.6826 0.8788 0.1832 0.019 Uiso 1 1 calc R U . . .
C3 C 0.6628(3) 0.8464(3) 0.3136(2) 0.0152(8) Uani 1 1 d . U . . .
H3 H 0.5938 0.8761 0.3084 0.018 Uiso 1 1 calc R U . . .
H4 H 0.7023 0.8911 0.3201 0.018 Uiso 1 1 calc R U . . .
C4 C 0.6705(3) 0.7550(3) 0.3944(2) 0.0142(8) Uani 1 1 d . U . . .
O1 O 0.66477(19) 0.56589(18) 0.38238(16) 0.0188(6) Uani 1 1 d . U . . .
C5A C 0.6951(9) 0.5035(8) 0.4623(7) 0.032(2) Uani 0.540(11) 1 d . U P A 1
H5 H 0.6774 0.5361 0.5041 0.038 Uiso 0.540(11) 1 calc R U P A 1
H6 H 0.7675 0.4907 0.4579 0.038 Uiso 0.540(11) 1 calc R U P A 1
C6A C 0.6572(6) 0.4129(5) 0.4981(4) 0.0153(19) Uani 0.540(11) 1 d . U P A 1
H7 H 0.6988 0.3687 0.4738 0.018 Uiso 0.540(11) 1 calc R U P A 1
H8 H 0.5904 0.4213 0.4787 0.018 Uiso 0.540(11) 1 calc R U P A 1
C7 C 0.6527(3) 0.3685(3) 0.5948(3) 0.0319(11) Uani 1 1 d . U . . .
H9 H 0.6866 0.3041 0.6067 0.038 Uiso 0.540(11) 1 calc R U P A 1
H10 H 0.6950 0.4014 0.6148 0.038 Uiso 0.540(11) 1 calc R U P A 1
H11 H 0.6719 0.3121 0.5786 0.038 Uiso 0.460(11) 1 calc R U P A 2
H12 H 0.7084 0.3797 0.6202 0.038 Uiso 0.460(11) 1 calc R U P A 2
C11 C 0.7292(3) 0.6848(3) 0.1812(2) 0.0121(8) Uani 1 1 d . U . . .
C8 C 0.5635(3) 0.3600(3) 0.6539(3) 0.0289(10) Uani 1 1 d . U . . .
H13 H 0.5822 0.3253 0.7131 0.035 Uiso 1 1 calc R U . . .
H14 H 0.5309 0.4228 0.6513 0.035 Uiso 1 1 calc R U . . .
C12 C 0.7335(3) 0.5886(3) 0.1991(2) 0.0157(8) Uani 1 1 d . U . . .
H15 H 0.6964 0.5538 0.2474 0.019 Uiso 1 1 calc R U . . .
O2 O 0.49712(18) 0.31185(18) 0.63071(16) 0.0176(6) Uani 1 1 d . U . . .
C9B C 0.6543(8) 0.5181(8) 0.4775(7) 0.010(2) Uani 0.460(11) 1 d . U P A 2
H16 H 0.7221 0.4978 0.4961 0.012 Uiso 0.460(11) 1 calc R U P A 2
H17 H 0.6269 0.5681 0.5008 0.012 Uiso 0.460(11) 1 calc R U P A 2
C10B C 0.6148(7) 0.4605(8) 0.5122(6) 0.024(3) Uani 0.460(11) 1 d . U P A 2
H18 H 0.5996 0.4351 0.4693 0.028 Uiso 0.460(11) 1 calc R U P A 2
H19 H 0.5514 0.4882 0.5321 0.028 Uiso 0.460(11) 1 calc R U P A 2
C13 C 0.7904(3) 0.5423(3) 0.1486(2) 0.0145(8) Uani 1 1 d . U . . .
C14 C 0.8393(3) 0.5963(3) 0.0751(2) 0.0178(9) Uani 1 1 d . U . . .
C15 C 0.8505(3) 0.6894(3) 0.0624(2) 0.0174(8) Uani 1 1 d . U . . .
C16 C 0.7919(3) 0.7313(3) 0.1155(2) 0.0155(8) Uani 1 1 d . U . . .
H20 H 0.7952 0.7950 0.1062 0.019 Uiso 1 1 calc R U . . .
C17 C 0.8022(3) 0.4342(3) 0.1790(3) 0.0209(9) Uani 1 1 d . U . . .
C18 C 0.9125(3) 0.3968(3) 0.1777(3) 0.0266(10) Uani 1 1 d . U . . .
H21 H 0.9450 0.4177 0.2153 0.040 Uiso 1 1 calc R U . . .
H22 H 0.9415 0.4205 0.1195 0.040 Uiso 1 1 calc R U . . .
H23 H 0.9209 0.3286 0.1977 0.040 Uiso 1 1 calc R U . . .
C19 C 0.7509(3) 0.3969(3) 0.1236(3) 0.0285(10) Uani 1 1 d . U . . .
H24 H 0.7495 0.3299 0.1518 0.043 Uiso 1 1 calc R U . . .
H25 H 0.7868 0.4083 0.0680 0.043 Uiso 1 1 calc R U . . .
H26 H 0.6837 0.4290 0.1158 0.043 Uiso 1 1 calc R U . . .
C20 C 0.7613(3) 0.3940(3) 0.2711(3) 0.0274(10) Uani 1 1 d . U . . .
H27 H 0.6900 0.4105 0.2737 0.041 Uiso 1 1 calc R U . . .
H28 H 0.7901 0.4197 0.3071 0.041 Uiso 1 1 calc R U . . .
H29 H 0.7777 0.3260 0.2914 0.041 Uiso 1 1 calc R U . . .
O3 O 0.88183(19) 0.55672(19) 0.01475(17) 0.0221(6) Uani 1 1 d . U . . .
C21 C 0.8156(3) 0.5688(3) -0.0497(3) 0.0312(11) Uani 1 1 d . U . . .
H30 H 0.7569 0.5399 -0.0229 0.047 Uiso 1 1 calc R U . . .
H31 H 0.8480 0.5393 -0.0904 0.047 Uiso 1 1 calc R U . . .
H32 H 0.7969 0.6354 -0.0797 0.047 Uiso 1 1 calc R U . . .
C22 C 0.9285(3) 0.7415(3) -0.0013(3) 0.0212(9) Uani 1 1 d . U . . .
C23 C 0.9381(3) 0.8338(3) 0.0096(3) 0.0294(10) Uani 1 1 d . U . . .
H33 H 0.8777 0.8769 -0.0060 0.044 Uiso 1 1 calc R U . . .
H34 H 0.9933 0.8610 -0.0273 0.044 Uiso 1 1 calc R U . . .
H35 H 0.9496 0.8225 0.0691 0.044 Uiso 1 1 calc R U . . .
C24 C 1.0292(3) 0.6811(3) 0.0156(3) 0.0275(10) Uani 1 1 d . U . . .
H36 H 1.0461 0.6711 0.0736 0.041 Uiso 1 1 calc R U . . .
H37 H 1.0790 0.7130 -0.0254 0.041 Uiso 1 1 calc R U . . .
H38 H 1.0264 0.6209 0.0095 0.041 Uiso 1 1 calc R U . . .
C25 C 0.9066(3) 0.7649(3) -0.0957(3) 0.0280(10) Uani 1 1 d . U . . .
H39 H 0.9180 0.7077 -0.1098 0.042 Uiso 1 1 calc R U . . .
H40 H 0.9498 0.8089 -0.1327 0.042 Uiso 1 1 calc R U . . .
H41 H 0.8382 0.7929 -0.1041 0.042 Uiso 1 1 calc R U . . .
C26 C 0.5614(2) 0.7726(3) 0.1769(2) 0.0137(8) Uani 1 1 d . U . . .
C27 C 0.5348(3) 0.7230(3) 0.1304(2) 0.0148(8) Uani 1 1 d . U . . .
H42 H 0.5752 0.6668 0.1312 0.018 Uiso 1 1 calc R U . . .
C28 C 0.4518(3) 0.7506(3) 0.0823(2) 0.0169(8) Uani 1 1 d . U . . .
C29 C 0.3907(3) 0.8314(3) 0.0862(2) 0.0181(9) Uani 1 1 d . U . . .
C30 C 0.4166(3) 0.8874(3) 0.1289(2) 0.0162(8) Uani 1 1 d . U . . .
C31 C 0.5020(3) 0.8548(3) 0.1738(2) 0.0152(8) Uani 1 1 d . U . . .
H43 H 0.5200 0.8910 0.2038 0.018 Uiso 1 1 calc R U . . .
C32 C 0.4370(3) 0.6940(3) 0.0258(2) 0.0226(9) Uani 1 1 d . U . . .
C33 C 0.5322(4) 0.6363(4) 0.0094(3) 0.0452(14) Uani 1 1 d . U . . .
H44 H 0.5504 0.5860 0.0624 0.068 Uiso 1 1 calc R U . . .
H45 H 0.5842 0.6762 -0.0110 0.068 Uiso 1 1 calc R U . . .
H46 H 0.5233 0.6095 -0.0337 0.068 Uiso 1 1 calc R U . . .
C34 C 0.3643(4) 0.6248(4) 0.0714(4) 0.0521(15) Uani 1 1 d . U . . .
H47 H 0.3592 0.5860 0.0373 0.078 Uiso 1 1 calc R U . . .
H48 H 0.2999 0.6591 0.0787 0.078 Uiso 1 1 calc R U . . .
H49 H 0.3874 0.5851 0.1273 0.078 Uiso 1 1 calc R U . . .
C35 C 0.4020(4) 0.7567(4) -0.0621(3) 0.0477(15) Uani 1 1 d . U . . .
H50 H 0.4454 0.8045 -0.0883 0.072 Uiso 1 1 calc R U . . .
H51 H 0.3350 0.7867 -0.0557 0.072 Uiso 1 1 calc R U . . .
H52 H 0.4032 0.7190 -0.0984 0.072 Uiso 1 1 calc R U . . .
O4 O 0.3042(2) 0.8624(2) 0.04277(19) 0.0338(8) Uani 1 1 d . U . . .
C36 C 0.2208(3) 0.8196(4) 0.0842(4) 0.0587(17) Uani 1 1 d . U . . .
H53 H 0.2042 0.7811 0.0536 0.088 Uiso 1 1 calc R U . . .
H54 H 0.1654 0.8678 0.0849 0.088 Uiso 1 1 calc R U . . .
H55 H 0.2349 0.7804 0.1428 0.088 Uiso 1 1 calc R U . . .
C37 C 0.3586(3) 0.9835(3) 0.1239(3) 0.0216(9) Uani 1 1 d . U . . .
C38 C 0.3476(3) 1.0471(3) 0.0309(3) 0.0380(12) Uani 1 1 d . U . . .
H56 H 0.3136 1.1084 0.0292 0.057 Uiso 1 1 calc R U . . .
H57 H 0.3095 1.0195 0.0026 0.057 Uiso 1 1 calc R U . . .
H58 H 0.4125 1.0539 0.0015 0.057 Uiso 1 1 calc R U . . .
C39 C 0.4123(4) 1.0347(3) 0.1651(4) 0.0446(14) Uani 1 1 d . U . . .
H59 H 0.4782 1.0412 0.1376 0.067 Uiso 1 1 calc R U . . .
H60 H 0.4172 0.9989 0.2259 0.067 Uiso 1 1 calc R U . . .
H61 H 0.3759 1.0965 0.1580 0.067 Uiso 1 1 calc R U . . .
C40 C 0.2575(3) 0.9730(3) 0.1710(3) 0.0384(12) Uani 1 1 d . U . . .
H62 H 0.2275 1.0328 0.1761 0.058 Uiso 1 1 calc R U . . .
H63 H 0.2646 0.9261 0.2279 0.058 Uiso 1 1 calc R U . . .
H64 H 0.2158 0.9533 0.1390 0.058 Uiso 1 1 calc R U . . .
C41 C 0.7805(3) 0.7308(3) 0.4118(2) 0.0133(8) Uani 1 1 d . U . . .
C42 C 0.8460(3) 0.6751(3) 0.3747(2) 0.0156(8) Uani 1 1 d . U . . .
H65 H 0.8205 0.6429 0.3447 0.019 Uiso 1 1 calc R U . . .
C43 C 0.9472(3) 0.6646(3) 0.3799(2) 0.0175(8) Uani 1 1 d . U . . .
C44 C 0.9823(3) 0.7122(3) 0.4258(2) 0.0157(8) Uani 1 1 d . U . . .
C45 C 0.9194(3) 0.7588(3) 0.4732(2) 0.0179(9) Uani 1 1 d . U . . .
C46 C 0.8204(3) 0.7709(3) 0.4606(2) 0.0157(8) Uani 1 1 d . U . . .
H66 H 0.7772 0.8088 0.4868 0.019 Uiso 1 1 calc R U . . .
C47 C 1.0168(3) 0.6035(3) 0.3363(3) 0.0242(10) Uani 1 1 d . U . . .
C48 C 0.9615(3) 0.5547(4) 0.2960(4) 0.0460(14) Uani 1 1 d . U . . .
H67 H 1.0082 0.5166 0.2695 0.069 Uiso 1 1 calc R U . . .
H68 H 0.9207 0.6012 0.2526 0.069 Uiso 1 1 calc R U . . .
H69 H 0.9198 0.5147 0.3399 0.069 Uiso 1 1 calc R U . . .
C49 C 1.0820(4) 0.6642(4) 0.2627(3) 0.0463(13) Uani 1 1 d . U . . .
H70 H 1.1179 0.6260 0.2303 0.069 Uiso 1 1 calc R U . . .
H71 H 1.1287 0.6880 0.2868 0.069 Uiso 1 1 calc R U . . .
H72 H 1.0405 0.7166 0.2248 0.069 Uiso 1 1 calc R U . . .
C50 C 1.0851(3) 0.5296(3) 0.3995(3) 0.0325(11) Uani 1 1 d . U . . .
H73 H 1.0468 0.4836 0.4407 0.049 Uiso 1 1 calc R U . . .
H74 H 1.1175 0.5595 0.4298 0.049 Uiso 1 1 calc R U . . .
H75 H 1.1345 0.4985 0.3686 0.049 Uiso 1 1 calc R U . . .
O5 O 1.08398(19) 0.7114(2) 0.42296(19) 0.0264(7) Uani 1 1 d . U . . .
C51 C 1.1159(3) 0.7973(4) 0.3714(4) 0.0495(15) Uani 1 1 d . U . . .
H76 H 1.0758 0.8260 0.3220 0.074 Uiso 1 1 calc R U . . .
H77 H 1.1847 0.7862 0.3520 0.074 Uiso 1 1 calc R U . . .
H78 H 1.1094 0.8390 0.4046 0.074 Uiso 1 1 calc R U . . .
C52 C 0.9506(3) 0.7936(3) 0.5418(3) 0.0290(10) Uani 1 1 d . U . . .
C53 C 1.0464(4) 0.7406(4) 0.5803(3) 0.0528(16) Uani 1 1 d . U . . .
H79 H 1.1006 0.7556 0.5371 0.079 Uiso 1 1 calc R U . . .
H80 H 1.0431 0.6735 0.5998 0.079 Uiso 1 1 calc R U . . .
H81 H 1.0572 0.7586 0.6286 0.079 Uiso 1 1 calc R U . . .
C54 C 0.9532(5) 0.8962(4) 0.5090(4) 0.0586(17) Uani 1 1 d . U . . .
H82 H 0.9619 0.9170 0.5562 0.088 Uiso 1 1 calc R U . . .
H83 H 0.8915 0.9282 0.4830 0.088 Uiso 1 1 calc R U . . .
H84 H 1.0079 0.9109 0.4663 0.088 Uiso 1 1 calc R U . . .
C55 C 0.8747(4) 0.7732(5) 0.6184(3) 0.0545(16) Uani 1 1 d . U . . .
H85 H 0.8990 0.7854 0.6654 0.082 Uiso 1 1 calc R U . . .
H86 H 0.8642 0.7077 0.6369 0.082 Uiso 1 1 calc R U . . .
H87 H 0.8127 0.8133 0.6017 0.082 Uiso 1 1 calc R U . . .
C56 C 0.6056(3) 0.7663(3) 0.4711(2) 0.0151(8) Uani 1 1 d . U . . .
C57 C 0.6279(3) 0.7118(3) 0.5541(2) 0.0187(9) Uani 1 1 d . U . . .
H88 H 0.6832 0.6650 0.5624 0.022 Uiso 1 1 calc R U . . .
C58 C 0.5735(3) 0.7223(3) 0.6255(2) 0.0197(9) Uani 1 1 d . U . . .
C59 C 0.4919(3) 0.7921(3) 0.6113(2) 0.0198(9) Uani 1 1 d . U . . .
C60 C 0.4572(3) 0.8383(3) 0.5296(3) 0.0196(9) Uani 1 1 d . U . . .
C61 C 0.5169(3) 0.8247(3) 0.4620(2) 0.0155(8) Uani 1 1 d . U . . .
H89 H 0.4959 0.8573 0.4060 0.019 Uiso 1 1 calc R U . . .
C62 C 0.5993(3) 0.6549(3) 0.7163(3) 0.0299(11) Uani 1 1 d . U . . .
C63 C 0.6813(3) 0.5788(4) 0.7117(3) 0.0431(13) Uani 1 1 d . U . . .
H90 H 0.7412 0.6064 0.6866 0.065 Uiso 1 1 calc R U . . .
H91 H 0.6632 0.5461 0.6762 0.065 Uiso 1 1 calc R U . . .
H92 H 0.6927 0.5345 0.7692 0.065 Uiso 1 1 calc R U . . .
C64 C 0.6298(4) 0.7037(4) 0.7722(3) 0.0451(14) Uani 1 1 d . U . . .
H93 H 0.6552 0.6570 0.8246 0.068 Uiso 1 1 calc R U . . .
H94 H 0.5729 0.7434 0.7866 0.068 Uiso 1 1 calc R U . . .
H95 H 0.6808 0.7421 0.7413 0.068 Uiso 1 1 calc R U . . .
C65 C 0.5092(4) 0.6075(4) 0.7597(3) 0.0476(14) Uani 1 1 d . U . . .
H96 H 0.4912 0.5728 0.7261 0.071 Uiso 1 1 calc R U . . .
H97 H 0.4545 0.6549 0.7639 0.071 Uiso 1 1 calc R U . . .
H98 H 0.5243 0.5645 0.8169 0.071 Uiso 1 1 calc R U . . .
O6 O 0.4422(2) 0.8127(2) 0.68118(18) 0.0301(7) Uani 1 1 d . U . . .
C66 C 0.4755(4) 0.8915(4) 0.6925(3) 0.0481(14) Uani 1 1 d . U . . .
H99 H 0.5460 0.8781 0.7004 0.072 Uiso 1 1 calc R U . . .
H100 H 0.4406 0.9028 0.7427 0.072 Uiso 1 1 calc R U . . .
H101 H 0.4623 0.9470 0.6419 0.072 Uiso 1 1 calc R U . . .
C67 C 0.3539(3) 0.8957(3) 0.5126(3) 0.0208(9) Uani 1 1 d . U . . .
C68C C 0.2802(4) 0.8326(5) 0.5646(4) 0.0265(16) Uani 0.714(7) 1 d . U P B 3
H102 H 0.2931 0.8121 0.6251 0.040 Uiso 0.714(7) 1 calc R U P B 3
H103 H 0.2859 0.7782 0.5466 0.040 Uiso 0.714(7) 1 calc R U P B 3
H104 H 0.2140 0.8667 0.5559 0.040 Uiso 0.714(7) 1 calc R U P B 3
C69C C 0.3402(5) 0.9858(4) 0.5331(5) 0.0335(18) Uani 0.714(7) 1 d . U P B 3
H105 H 0.2858 1.0285 0.5021 0.050 Uiso 0.714(7) 1 calc R U P B 3
H106 H 0.4004 1.0150 0.5158 0.050 Uiso 0.714(7) 1 calc R U P B 3
H107 H 0.3258 0.9717 0.5944 0.050 Uiso 0.714(7) 1 calc R U P B 3
C70C C 0.3297(4) 0.9245(5) 0.4188(4) 0.0273(16) Uani 0.714(7) 1 d . U P B 3
H108 H 0.3388 0.8691 0.4018 0.041 Uiso 0.714(7) 1 calc R U P B 3
H109 H 0.3732 0.9686 0.3828 0.041 Uiso 0.714(7) 1 calc R U P B 3
H110 H 0.2615 0.9539 0.4122 0.041 Uiso 0.714(7) 1 calc R U P B 3
C68D C 0.3689(12) 0.9983(12) 0.4645(12) 0.042(5) Uani 0.286(7) 1 d . U P B 4
H111 H 0.3303 1.0379 0.4943 0.063 Uiso 0.286(7) 1 calc R U P B 4
H112 H 0.3476 1.0174 0.4064 0.063 Uiso 0.286(7) 1 calc R U P B 4
H113 H 0.4384 1.0047 0.4623 0.063 Uiso 0.286(7) 1 calc R U P B 4
C69D C 0.2782(9) 0.8872(11) 0.5893(9) 0.024(4) Uani 0.286(7) 1 d . U P B 4
H114 H 0.2807 0.8217 0.6259 0.036 Uiso 0.286(7) 1 calc R U P B 4
H115 H 0.2124 0.9105 0.5686 0.036 Uiso 0.286(7) 1 calc R U P B 4
H116 H 0.2936 0.9240 0.6221 0.036 Uiso 0.286(7) 1 calc R U P B 4
C70D C 0.3059(10) 0.8562(14) 0.4558(11) 0.035(4) Uani 0.286(7) 1 d . U P B 4
H117 H 0.3446 0.8659 0.4016 0.053 Uiso 0.286(7) 1 calc R U P B 4
H118 H 0.2392 0.8884 0.4450 0.053 Uiso 0.286(7) 1 calc R U P B 4
H119 H 0.3037 0.7894 0.4851 0.053 Uiso 0.286(7) 1 calc R U P B 4
C71 C 0.2011(4) 0.9461(4) -0.1600(4) 0.0553(15) Uani 1 1 d . U . . .
H120 H 0.2582 0.9343 -0.1294 0.066 Uiso 1 1 calc R U . . .
C72 C 0.1962(4) 0.8991(4) -0.2159(4) 0.0576(16) Uani 1 1 d . U . . .
H121 H 0.2504 0.8560 -0.2239 0.069 Uiso 1 1 calc R U . . .
C73 C 0.1148(4) 0.9143(4) -0.2590(4) 0.0588(16) Uani 1 1 d . U . . .
H122 H 0.1126 0.8826 -0.2979 0.071 Uiso 1 1 calc R U . . .
C74 C 0.0362(5) 0.9745(4) -0.2471(4) 0.0632(17) Uani 1 1 d . U . . .
H123 H -0.0218 0.9835 -0.2757 0.076 Uiso 1 1 calc R U . . .
C75 C 0.0418(5) 1.0227(4) -0.1923(4) 0.0636(17) Uani 1 1 d . U . . .
H124 H -0.0122 1.0661 -0.1845 0.076 Uiso 1 1 calc R U . . .
C76 C 0.1257(4) 1.0079(4) -0.1489(4) 0.0494(14) Uani 1 1 d . U . . .
H125 H 0.1298 1.0413 -0.1118 0.059 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 O1 1.631(3) . ?
Si1 O2 1.641(3) 2_666 ?
Si1 C4 1.907(4) . ?
Si1 C1 1.939(4) . ?
C1 C11 1.536(5) . ?
C1 C26 1.553(5) . ?
C1 C2 1.572(5) . ?
C2 C3 1.518(5) . ?
C2 H1 0.9900 . ?
C2 H2 0.9900 . ?
C3 C4 1.577(5) . ?
C3 H3 0.9900 . ?
C3 H4 0.9900 . ?
C4 C56 1.531(5) . ?
C4 C41 1.546(5) . ?
O1 C5A 1.412(10) . ?
O1 C9B 1.508(11) . ?
C5A C6A 1.477(14) . ?
C5A H5 0.9900 . ?
C5A H6 0.9900 . ?
C6A C7 1.524(8) . ?
C6A H7 0.9900 . ?
C6A H8 0.9900 . ?
C7 C8 1.489(6) . ?
C7 C10B 1.660(10) . ?
C7 H9 0.9900 . ?
C7 H10 0.9900 . ?
C7 H11 0.9900 . ?
C7 H12 0.9900 . ?
C11 C16 1.385(5) . ?
C11 C12 1.403(5) . ?
C8 O2 1.437(4) . ?
C8 H13 0.9900 . ?
C8 H14 0.9900 . ?
C12 C13 1.395(5) . ?
C12 H15 0.9500 . ?
O2 Si1 1.641(3) 2_666 ?
C9B C10B 1.076(13) . ?
C9B H16 0.9900 . ?
C9B H17 0.9900 . ?
C10B H18 0.9900 . ?
C10B H19 0.9900 . ?
C13 C14 1.399(5) . ?
C13 C17 1.553(5) . ?
C14 O3 1.391(5) . ?
C14 C15 1.413(5) . ?
C15 C16 1.396(5) . ?
C15 C22 1.544(5) . ?
C16 H20 0.9500 . ?
C17 C20 1.530(6) . ?
C17 C19 1.539(5) . ?
C17 C18 1.544(6) . ?
C18 H21 0.9800 . ?
C18 H22 0.9800 . ?
C18 H23 0.9800 . ?
C19 H24 0.9800 . ?
C19 H25 0.9800 . ?
C19 H26 0.9800 . ?
C20 H27 0.9800 . ?
C20 H28 0.9800 . ?
C20 H29 0.9800 . ?
O3 C21 1.442(5) . ?
C21 H30 0.9800 . ?
C21 H31 0.9800 . ?
C21 H32 0.9800 . ?
C22 C23 1.530(6) . ?
C22 C24 1.542(5) . ?
C22 C25 1.551(5) . ?
C23 H33 0.9800 . ?
C23 H34 0.9800 . ?
C23 H35 0.9800 . ?
C24 H36 0.9800 . ?
C24 H37 0.9800 . ?
C24 H38 0.9800 . ?
C25 H39 0.9800 . ?
C25 H40 0.9800 . ?
C25 H41 0.9800 . ?
C26 C27 1.385(5) . ?
C26 C31 1.386(5) . ?
C27 C28 1.403(5) . ?
C27 H42 0.9500 . ?
C28 C29 1.409(5) . ?
C28 C32 1.549(5) . ?
C29 O4 1.402(4) . ?
C29 C30 1.412(5) . ?
C30 C31 1.401(5) . ?
C30 C37 1.549(5) . ?
C31 H43 0.9500 . ?
C32 C33 1.523(6) . ?
C32 C34 1.532(6) . ?
C32 C35 1.535(5) . ?
C33 H44 0.9800 . ?
C33 H45 0.9800 . ?
C33 H46 0.9800 . ?
C34 H47 0.9800 . ?
C34 H48 0.9800 . ?
C34 H49 0.9800 . ?
C35 H50 0.9800 . ?
C35 H51 0.9800 . ?
C35 H52 0.9800 . ?
O4 C36 1.416(6) . ?
C36 H53 0.9800 . ?
C36 H54 0.9800 . ?
C36 H55 0.9800 . ?
C37 C40 1.533(6) . ?
C37 C38 1.534(6) . ?
C37 C39 1.535(6) . ?
C38 H56 0.9800 . ?
C38 H57 0.9800 . ?
C38 H58 0.9800 . ?
C39 H59 0.9800 . ?
C39 H60 0.9800 . ?
C39 H61 0.9800 . ?
C40 H62 0.9800 . ?
C40 H63 0.9800 . ?
C40 H64 0.9800 . ?
C41 C46 1.392(5) . ?
C41 C42 1.396(5) . ?
C42 C43 1.395(5) . ?
C42 H65 0.9500 . ?
C43 C44 1.406(5) . ?
C43 C47 1.546(5) . ?
C44 C45 1.399(6) . ?
C44 O5 1.403(4) . ?
C45 C46 1.385(5) . ?
C45 C52 1.561(5) . ?
C46 H66 0.9500 . ?
C47 C48 1.512(6) . ?
C47 C50 1.533(5) . ?
C47 C49 1.561(7) . ?
C48 H67 0.9800 . ?
C48 H68 0.9800 . ?
C48 H69 0.9800 . ?
C49 H70 0.9800 . ?
C49 H71 0.9800 . ?
C49 H72 0.9800 . ?
C50 H73 0.9800 . ?
C50 H74 0.9800 . ?
C50 H75 0.9800 . ?
O5 C51 1.416(5) . ?
C51 H76 0.9800 . ?
C51 H77 0.9800 . ?
C51 H78 0.9800 . ?
C52 C54 1.491(7) . ?
C52 C53 1.523(6) . ?
C52 C55 1.543(7) . ?
C53 H79 0.9800 . ?
C53 H80 0.9800 . ?
C53 H81 0.9800 . ?
C54 H82 0.9800 . ?
C54 H83 0.9800 . ?
C54 H84 0.9800 . ?
C55 H85 0.9800 . ?
C55 H86 0.9800 . ?
C55 H87 0.9800 . ?
C56 C61 1.391(5) . ?
C56 C57 1.392(5) . ?
C57 C58 1.388(5) . ?
C57 H88 0.9500 . ?
C58 C59 1.408(6) . ?
C58 C62 1.556(5) . ?
C59 O6 1.402(5) . ?
C59 C60 1.404(5) . ?
C60 C61 1.384(5) . ?
C60 C67 1.556(5) . ?
C61 H89 0.9500 . ?
C62 C63 1.514(6) . ?
C62 C64 1.526(7) . ?
C62 C65 1.532(6) . ?
C63 H90 0.9800 . ?
C63 H91 0.9800 . ?
C63 H92 0.9800 . ?
C64 H93 0.9800 . ?
C64 H94 0.9800 . ?
C64 H95 0.9800 . ?
C65 H96 0.9800 . ?
C65 H97 0.9800 . ?
C65 H98 0.9800 . ?
O6 C66 1.450(6) . ?
C66 H99 0.9800 . ?
C66 H100 0.9800 . ?
C66 H101 0.9800 . ?
C67 C68C 1.511(7) . ?
C67 C69C 1.527(7) . ?
C67 C70C 1.540(7) . ?
C67 C68D 1.544(18) . ?
C67 C69D 1.549(15) . ?
C67 C70D 1.554(17) . ?
C68C H102 0.9800 . ?
C68C H103 0.9800 . ?
C68C H104 0.9800 . ?
C69C H105 0.9800 . ?
C69C H106 0.9800 . ?
C69C H107 0.9800 . ?
C70C H108 0.9800 . ?
C70C H109 0.9800 . ?
C70C H110 0.9800 . ?
C68D H111 0.9800 . ?
C68D H112 0.9800 . ?
C68D H113 0.9800 . ?
C69D H114 0.9800 . ?
C69D H115 0.9800 . ?
C69D H116 0.9800 . ?
C70D H117 0.9800 . ?
C70D H118 0.9800 . ?
C70D H119 0.9800 . ?
C71 C76 1.341(7) . ?
C71 C72 1.387(8) . ?
C71 H120 0.9500 . ?
C72 C73 1.355(8) . ?
C72 H121 0.9500 . ?
C73 C74 1.359(8) . ?
C73 H122 0.9500 . ?
C74 C75 1.389(9) . ?
C74 H123 0.9500 . ?
C75 C76 1.388(8) . ?
C75 H124 0.9500 . ?
C76 H125 0.9500 . ?

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
O1 Si1 O2 108.97(14) . 2_666 ?
O1 Si1 C4 116.86(15) . . ?
O2 Si1 C4 105.17(15) 2_666 . ?
O1 Si1 C1 114.04(15) . . ?
O2 Si1 C1 111.98(14) 2_666 . ?
C4 Si1 C1 99.31(16) . . ?
C11 C1 C26 107.4(3) . . ?
C11 C1 C2 110.5(3) . . ?
C26 C1 C2 111.1(3) . . ?
C11 C1 Si1 117.9(2) . . ?
C26 C1 Si1 110.1(2) . . ?
C2 C1 Si1 99.8(2) . . ?
C3 C2 C1 113.1(3) . . ?
C3 C2 H1 109.0 . . ?
C1 C2 H1 109.0 . . ?
C3 C2 H2 109.0 . . ?
C1 C2 H2 109.0 . . ?
H1 C2 H2 107.8 . . ?
C2 C3 C4 110.2(3) . . ?
C2 C3 H3 109.6 . . ?
C4 C3 H3 109.6 . . ?
C2 C3 H4 109.6 . . ?
C4 C3 H4 109.6 . . ?
H3 C3 H4 108.1 . . ?
C56 C4 C41 112.9(3) . . ?
C56 C4 C3 112.8(3) . . ?
C41 C4 C3 105.2(3) . . ?
C56 C4 Si1 111.7(2) . . ?
C41 C4 Si1 115.2(3) . . ?
C3 C4 Si1 97.9(2) . . ?
C5A O1 Si1 133.7(6) . . ?
C9B O1 Si1 115.8(5) . . ?
O1 C5A C6A 118.9(8) . . ?
O1 C5A H5 107.6 . . ?
C6A C5A H5 107.6 . . ?
O1 C5A H6 107.6 . . ?
C6A C5A H6 107.6 . . ?
H5 C5A H6 107.0 . . ?
C5A C6A C7 116.4(7) . . ?
C5A C6A H7 108.2 . . ?
C7 C6A H7 108.2 . . ?
C5A C6A H8 108.2 . . ?
C7 C6A H8 108.2 . . ?
H7 C6A H8 107.4 . . ?
C8 C7 C6A 127.2(4) . . ?
C8 C7 C10B 101.6(5) . . ?
C8 C7 H9 105.5 . . ?
C6A C7 H9 105.5 . . ?
C8 C7 H10 105.5 . . ?
C6A C7 H10 105.5 . . ?
H9 C7 H10 106.1 . . ?
C8 C7 H11 111.5 . . ?
C10B C7 H11 111.5 . . ?
C8 C7 H12 111.5 . . ?
C10B C7 H12 111.5 . . ?
H11 C7 H12 109.3 . . ?
C16 C11 C12 116.9(3) . . ?
C16 C11 C1 120.3(3) . . ?
C12 C11 C1 122.7(3) . . ?
O2 C8 C7 109.9(3) . . ?
O2 C8 H13 109.7 . . ?
C7 C8 H13 109.7 . . ?
O2 C8 H14 109.7 . . ?
C7 C8 H14 109.7 . . ?
H13 C8 H14 108.2 . . ?
C13 C12 C11 122.4(4) . . ?
C13 C12 H15 118.8 . . ?
C11 C12 H15 118.8 . . ?
C8 O2 Si1 124.1(3) . 2_666 ?
C10B C9B O1 127.9(10) . . ?
C10B C9B H16 105.3 . . ?
O1 C9B H16 105.3 . . ?
C10B C9B H17 105.3 . . ?
O1 C9B H17 105.3 . . ?
H16 C9B H17 106.0 . . ?
C9B C10B C7 126.5(8) . . ?
C9B C10B H18 105.7 . . ?
C7 C10B H18 105.7 . . ?
C9B C10B H19 105.7 . . ?
C7 C10B H19 105.7 . . ?
H18 C10B H19 106.1 . . ?
C12 C13 C14 117.4(3) . . ?
C12 C13 C17 119.3(3) . . ?
C14 C13 C17 123.1(3) . . ?
O3 C14 C13 119.6(3) . . ?
O3 C14 C15 119.0(3) . . ?
C13 C14 C15 121.3(4) . . ?
C16 C15 C14 116.6(4) . . ?
C16 C15 C22 120.3(4) . . ?
C14 C15 C22 122.9(3) . . ?
C11 C16 C15 123.4(4) . . ?
C11 C16 H20 118.3 . . ?
C15 C16 H20 118.3 . . ?
C20 C17 C19 108.0(3) . . ?
C20 C17 C18 106.8(3) . . ?
C19 C17 C18 109.1(3) . . ?
C20 C17 C13 110.9(3) . . ?
C19 C17 C13 113.1(3) . . ?
C18 C17 C13 108.7(3) . . ?
C17 C18 H21 109.5 . . ?
C17 C18 H22 109.5 . . ?
H21 C18 H22 109.5 . . ?
C17 C18 H23 109.5 . . ?
H21 C18 H23 109.5 . . ?
H22 C18 H23 109.5 . . ?
C17 C19 H24 109.5 . . ?
C17 C19 H25 109.5 . . ?
H24 C19 H25 109.5 . . ?
C17 C19 H26 109.5 . . ?
H24 C19 H26 109.5 . . ?
H25 C19 H26 109.5 . . ?
C17 C20 H27 109.5 . . ?
C17 C20 H28 109.5 . . ?
H27 C20 H28 109.5 . . ?
C17 C20 H29 109.5 . . ?
H27 C20 H29 109.5 . . ?
H28 C20 H29 109.5 . . ?
C14 O3 C21 112.1(3) . . ?
O3 C21 H30 109.5 . . ?
O3 C21 H31 109.5 . . ?
H30 C21 H31 109.5 . . ?
O3 C21 H32 109.5 . . ?
H30 C21 H32 109.5 . . ?
H31 C21 H32 109.5 . . ?
C23 C22 C24 106.6(3) . . ?
C23 C22 C15 112.2(3) . . ?
C24 C22 C15 108.9(3) . . ?
C23 C22 C25 106.7(3) . . ?
C24 C22 C25 109.2(3) . . ?
C15 C22 C25 113.1(3) . . ?
C22 C23 H33 109.5 . . ?
C22 C23 H34 109.5 . . ?
H33 C23 H34 109.5 . . ?
C22 C23 H35 109.5 . . ?
H33 C23 H35 109.5 . . ?
H34 C23 H35 109.5 . . ?
C22 C24 H36 109.5 . . ?
C22 C24 H37 109.5 . . ?
H36 C24 H37 109.5 . . ?
C22 C24 H38 109.5 . . ?
H36 C24 H38 109.5 . . ?
H37 C24 H38 109.5 . . ?
C22 C25 H39 109.5 . . ?
C22 C25 H40 109.5 . . ?
H39 C25 H40 109.5 . . ?
C22 C25 H41 109.5 . . ?
H39 C25 H41 109.5 . . ?
H40 C25 H41 109.5 . . ?
C27 C26 C31 116.9(3) . . ?
C27 C26 C1 121.3(3) . . ?
C31 C26 C1 121.8(3) . . ?
C26 C27 C28 124.0(4) . . ?
C26 C27 H42 118.0 . . ?
C28 C27 H42 118.0 . . ?
C27 C28 C29 116.5(3) . . ?
C27 C28 C32 118.3(3) . . ?
C29 C28 C32 125.1(3) . . ?
O4 C29 C28 120.6(3) . . ?
O4 C29 C30 117.4(3) . . ?
C28 C29 C30 121.9(3) . . ?
C31 C30 C29 117.0(3) . . ?
C31 C30 C37 119.8(3) . . ?
C29 C30 C37 123.1(3) . . ?
C26 C31 C30 123.5(3) . . ?
C26 C31 H43 118.3 . . ?
C30 C31 H43 118.3 . . ?
C33 C32 C34 106.5(4) . . ?
C33 C32 C35 106.3(4) . . ?
C34 C32 C35 110.2(4) . . ?
C33 C32 C28 111.4(3) . . ?
C34 C32 C28 109.9(4) . . ?
C35 C32 C28 112.4(3) . . ?
C32 C33 H44 109.5 . . ?
C32 C33 H45 109.5 . . ?
H44 C33 H45 109.5 . . ?
C32 C33 H46 109.5 . . ?
H44 C33 H46 109.5 . . ?
H45 C33 H46 109.5 . . ?
C32 C34 H47 109.5 . . ?
C32 C34 H48 109.5 . . ?
H47 C34 H48 109.5 . . ?
C32 C34 H49 109.5 . . ?
H47 C34 H49 109.5 . . ?
H48 C34 H49 109.5 . . ?
C32 C35 H50 109.5 . . ?
C32 C35 H51 109.5 . . ?
H50 C35 H51 109.5 . . ?
C32 C35 H52 109.5 . . ?
H50 C35 H52 109.5 . . ?
H51 C35 H52 109.5 . . ?
C29 O4 C36 116.6(4) . . ?
O4 C36 H53 109.5 . . ?
O4 C36 H54 109.5 . . ?
H53 C36 H54 109.5 . . ?
O4 C36 H55 109.5 . . ?
H53 C36 H55 109.5 . . ?
H54 C36 H55 109.5 . . ?
C40 C37 C38 110.0(3) . . ?
C40 C37 C39 107.1(4) . . ?
C38 C37 C39 106.2(4) . . ?
C40 C37 C30 111.2(3) . . ?
C38 C37 C30 110.8(3) . . ?
C39 C37 C30 111.3(3) . . ?
C37 C38 H56 109.5 . . ?
C37 C38 H57 109.5 . . ?
H56 C38 H57 109.5 . . ?
C37 C38 H58 109.5 . . ?
H56 C38 H58 109.5 . . ?
H57 C38 H58 109.5 . . ?
C37 C39 H59 109.5 . . ?
C37 C39 H60 109.5 . . ?
H59 C39 H60 109.5 . . ?
C37 C39 H61 109.5 . . ?
H59 C39 H61 109.5 . . ?
H60 C39 H61 109.5 . . ?
C37 C40 H62 109.5 . . ?
C37 C40 H63 109.5 . . ?
H62 C40 H63 109.5 . . ?
C37 C40 H64 109.5 . . ?
H62 C40 H64 109.5 . . ?
H63 C40 H64 109.5 . . ?
C46 C41 C42 116.6(3) . . ?
C46 C41 C4 120.4(3) . . ?
C42 C41 C4 122.8(3) . . ?
C43 C42 C41 122.8(3) . . ?
C43 C42 H65 118.6 . . ?
C41 C42 H65 118.6 . . ?
C42 C43 C44 117.1(3) . . ?
C42 C43 C47 120.9(3) . . ?
C44 C43 C47 122.0(3) . . ?
C45 C44 O5 120.3(3) . . ?
C45 C44 C43 122.0(3) . . ?
O5 C44 C43 117.7(3) . . ?
C46 C45 C44 116.7(3) . . ?
C46 C45 C52 117.5(4) . . ?
C44 C45 C52 125.7(3) . . ?
C45 C46 C41 123.8(4) . . ?
C45 C46 H66 118.1 . . ?
C41 C46 H66 118.1 . . ?
C48 C47 C50 108.3(4) . . ?
C48 C47 C43 112.1(3) . . ?
C50 C47 C43 111.5(3) . . ?
C48 C47 C49 106.1(4) . . ?
C50 C47 C49 107.7(4) . . ?
C43 C47 C49 110.9(4) . . ?
C47 C48 H67 109.5 . . ?
C47 C48 H68 109.5 . . ?
H67 C48 H68 109.5 . . ?
C47 C48 H69 109.5 . . ?
H67 C48 H69 109.5 . . ?
H68 C48 H69 109.5 . . ?
C47 C49 H70 109.5 . . ?
C47 C49 H71 109.5 . . ?
H70 C49 H71 109.5 . . ?
C47 C49 H72 109.5 . . ?
H70 C49 H72 109.5 . . ?
H71 C49 H72 109.5 . . ?
C47 C50 H73 109.5 . . ?
C47 C50 H74 109.5 . . ?
H73 C50 H74 109.5 . . ?
C47 C50 H75 109.5 . . ?
H73 C50 H75 109.5 . . ?
H74 C50 H75 109.5 . . ?
C44 O5 C51 113.6(3) . . ?
O5 C51 H76 109.5 . . ?
O5 C51 H77 109.5 . . ?
H76 C51 H77 109.5 . . ?
O5 C51 H78 109.5 . . ?
H76 C51 H78 109.5 . . ?
H77 C51 H78 109.5 . . ?
C54 C52 C53 111.4(4) . . ?
C54 C52 C55 107.1(4) . . ?
C53 C52 C55 103.8(4) . . ?
C54 C52 C45 111.9(4) . . ?
C53 C52 C45 113.0(4) . . ?
C55 C52 C45 109.0(3) . . ?
C52 C53 H79 109.5 . . ?
C52 C53 H80 109.5 . . ?
H79 C53 H80 109.5 . . ?
C52 C53 H81 109.5 . . ?
H79 C53 H81 109.5 . . ?
H80 C53 H81 109.5 . . ?
C52 C54 H82 109.5 . . ?
C52 C54 H83 109.5 . . ?
H82 C54 H83 109.5 . . ?
C52 C54 H84 109.5 . . ?
H82 C54 H84 109.5 . . ?
H83 C54 H84 109.5 . . ?
C52 C55 H85 109.5 . . ?
C52 C55 H86 109.5 . . ?
H85 C55 H86 109.5 . . ?
C52 C55 H87 109.5 . . ?
H85 C55 H87 109.5 . . ?
H86 C55 H87 109.5 . . ?
C61 C56 C57 116.0(3) . . ?
C61 C56 C4 122.3(3) . . ?
C57 C56 C4 121.4(3) . . ?
C58 C57 C56 123.4(4) . . ?
C58 C57 H88 118.3 . . ?
C56 C57 H88 118.3 . . ?
C57 C58 C59 117.0(3) . . ?
C57 C58 C62 120.4(4) . . ?
C59 C58 C62 122.5(4) . . ?
O6 C59 C60 119.6(3) . . ?
O6 C59 C58 118.8(3) . . ?
C60 C59 C58 121.5(4) . . ?
C61 C60 C59 116.7(3) . . ?
C61 C60 C67 119.3(3) . . ?
C59 C60 C67 123.8(4) . . ?
C60 C61 C56 124.0(3) . . ?
C60 C61 H89 118.0 . . ?
C56 C61 H89 118.0 . . ?
C63 C62 C64 108.0(4) . . ?
C63 C62 C65 107.3(4) . . ?
C64 C62 C65 108.7(4) . . ?
C63 C62 C58 111.0(4) . . ?
C64 C62 C58 113.3(4) . . ?
C65 C62 C58 108.5(3) . . ?
C62 C63 H90 109.5 . . ?
C62 C63 H91 109.5 . . ?
H90 C63 H91 109.5 . . ?
C62 C63 H92 109.5 . . ?
H90 C63 H92 109.5 . . ?
H91 C63 H92 109.5 . . ?
C62 C64 H93 109.5 . . ?
C62 C64 H94 109.5 . . ?
H93 C64 H94 109.5 . . ?
C62 C64 H95 109.5 . . ?
H93 C64 H95 109.5 . . ?
H94 C64 H95 109.5 . . ?
C62 C65 H96 109.5 . . ?
C62 C65 H97 109.5 . . ?
H96 C65 H97 109.5 . . ?
C62 C65 H98 109.5 . . ?
H96 C65 H98 109.5 . . ?
H97 C65 H98 109.5 . . ?
C59 O6 C66 111.7(3) . . ?
O6 C66 H99 109.5 . . ?
O6 C66 H100 109.5 . . ?
H99 C66 H100 109.5 . . ?
O6 C66 H101 109.5 . . ?
H99 C66 H101 109.5 . . ?
H100 C66 H101 109.5 . . ?
C68C C67 C69C 110.8(4) . . ?
C68C C67 C70C 106.5(4) . . ?
C69C C67 C70C 106.0(4) . . ?
C68D C67 C69D 111.2(9) . . ?
C68D C67 C70D 110.8(11) . . ?
C69D C67 C70D 103.2(8) . . ?
C68C C67 C60 107.1(4) . . ?
C69C C67 C60 114.2(4) . . ?
C70C C67 C60 112.1(4) . . ?
C68D C67 C60 107.2(6) . . ?
C69D C67 C60 118.2(5) . . ?
C70D C67 C60 106.0(6) . . ?
C67 C68C H102 109.5 . . ?
C67 C68C H103 109.5 . . ?
H102 C68C H103 109.5 . . ?
C67 C68C H104 109.5 . . ?
H102 C68C H104 109.5 . . ?
H103 C68C H104 109.5 . . ?
C67 C69C H105 109.5 . . ?
C67 C69C H106 109.5 . . ?
H105 C69C H106 109.5 . . ?
C67 C69C H107 109.5 . . ?
H105 C69C H107 109.5 . . ?
H106 C69C H107 109.5 . . ?
C67 C70C H108 109.5 . . ?
C67 C70C H109 109.5 . . ?
H108 C70C H109 109.5 . . ?
C67 C70C H110 109.5 . . ?
H108 C70C H110 109.5 . . ?
H109 C70C H110 109.5 . . ?
C67 C68D H111 109.5 . . ?
C67 C68D H112 109.5 . . ?
H111 C68D H112 109.5 . . ?
C67 C68D H113 109.5 . . ?
H111 C68D H113 109.5 . . ?
H112 C68D H113 109.5 . . ?
C67 C69D H114 109.5 . . ?
C67 C69D H115 109.5 . . ?
H114 C69D H115 109.5 . . ?
C67 C69D H116 109.5 . . ?
H114 C69D H116 109.5 . . ?
H115 C69D H116 109.5 . . ?
C67 C70D H117 109.5 . . ?
C67 C70D H118 109.5 . . ?
H117 C70D H118 109.5 . . ?
C67 C70D H119 109.5 . . ?
H117 C70D H119 109.5 . . ?
H118 C70D H119 109.5 . . ?
C76 C71 C72 120.4(5) . . ?
C76 C71 H120 119.8 . . ?
C72 C71 H120 119.8 . . ?
C73 C72 C71 120.4(6) . . ?
C73 C72 H121 119.8 . . ?
C71 C72 H121 119.8 . . ?
C72 C73 C74 120.4(6) . . ?
C72 C73 H122 119.8 . . ?
C74 C73 H122 119.8 . . ?
C73 C74 C75 119.1(6) . . ?
C73 C74 H123 120.5 . . ?
C75 C74 H123 120.5 . . ?
C76 C75 C74 120.4(6) . . ?
C76 C75 H124 119.8 . . ?
C74 C75 H124 119.8 . . ?
C71 C76 C75 119.2(6) . . ?
C71 C76 H125 120.4 . . ?
C75 C76 H125 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 C1 C2 C3 -148.4(3) . . . . ?
C26 C1 C2 C3 92.6(3) . . . . ?
Si1 C1 C2 C3 -23.6(3) . . . . ?
C1 C2 C3 C4 48.0(4) . . . . ?
C2 C3 C4 C56 -161.0(3) . . . . ?
C2 C3 C4 C41 75.4(3) . . . . ?
C2 C3 C4 Si1 -43.4(3) . . . . ?
O2 Si1 O1 C5A -84.7(7) 2_666 . . . ?
C4 Si1 O1 C5A 34.3(8) . . . . ?
C1 Si1 O1 C5A 149.4(7) . . . . ?
O2 Si1 O1 C9B -63.5(5) 2_666 . . . ?
C4 Si1 O1 C9B 55.5(5) . . . . ?
C1 Si1 O1 C9B 170.6(5) . . . . ?
Si1 O1 C5A C6A 130.7(8) . . . . ?
O1 C5A C6A C7 -153.5(9) . . . . ?
C5A C6A C7 C8 107.6(8) . . . . ?
C26 C1 C11 C16 87.1(4) . . . . ?
C2 C1 C11 C16 -34.2(4) . . . . ?
Si1 C1 C11 C16 -147.9(3) . . . . ?
C26 C1 C11 C12 -89.6(4) . . . . ?
C2 C1 C11 C12 149.2(3) . . . . ?
Si1 C1 C11 C12 35.4(4) . . . . ?
C6A C7 C8 O2 56.6(7) . . . . ?
C10B C7 C8 O2 81.8(5) . . . . ?
C16 C11 C12 C13 -6.4(5) . . . . ?
C1 C11 C12 C13 170.4(3) . . . . ?
C7 C8 O2 Si1 -154.8(3) . . . 2_666 ?
Si1 O1 C9B C10B 119.0(12) . . . . ?
O1 C9B C10B C7 136.9(11) . . . . ?
C8 C7 C10B C9B 135.1(12) . . . . ?
C11 C12 C13 C14 -3.9(5) . . . . ?
C11 C12 C13 C17 172.0(3) . . . . ?
C12 C13 C14 O3 -168.2(3) . . . . ?
C17 C13 C14 O3 16.0(5) . . . . ?
C12 C13 C14 C15 14.7(5) . . . . ?
C17 C13 C14 C15 -161.1(3) . . . . ?
O3 C14 C15 C16 168.4(3) . . . . ?
C13 C14 C15 C16 -14.5(5) . . . . ?
O3 C14 C15 C22 -16.5(5) . . . . ?
C13 C14 C15 C22 160.6(3) . . . . ?
C12 C11 C16 C15 6.6(5) . . . . ?
C1 C11 C16 C15 -170.3(3) . . . . ?
C14 C15 C16 C11 3.5(5) . . . . ?
C22 C15 C16 C11 -171.7(3) . . . . ?
C12 C13 C17 C20 -10.0(5) . . . . ?
C14 C13 C17 C20 165.7(3) . . . . ?
C12 C13 C17 C19 111.5(4) . . . . ?
C14 C13 C17 C19 -72.7(5) . . . . ?
C12 C13 C17 C18 -127.2(4) . . . . ?
C14 C13 C17 C18 48.5(5) . . . . ?
C13 C14 O3 C21 91.3(4) . . . . ?
C15 C14 O3 C21 -91.5(4) . . . . ?
C16 C15 C22 C23 6.0(5) . . . . ?
C14 C15 C22 C23 -168.9(3) . . . . ?
C16 C15 C22 C24 123.7(4) . . . . ?
C14 C15 C22 C24 -51.3(5) . . . . ?
C16 C15 C22 C25 -114.8(4) . . . . ?
C14 C15 C22 C25 70.3(5) . . . . ?
C11 C1 C26 C27 29.4(5) . . . . ?
C2 C1 C26 C27 150.3(3) . . . . ?
Si1 C1 C26 C27 -100.1(4) . . . . ?
C11 C1 C26 C31 -148.6(3) . . . . ?
C2 C1 C26 C31 -27.8(5) . . . . ?
Si1 C1 C26 C31 81.9(4) . . . . ?
C31 C26 C27 C28 -0.8(6) . . . . ?
C1 C26 C27 C28 -179.0(3) . . . . ?
C26 C27 C28 C29 -3.4(6) . . . . ?
C26 C27 C28 C32 173.6(3) . . . . ?
C27 C28 C29 O4 -177.6(3) . . . . ?
C32 C28 C29 O4 5.7(6) . . . . ?
C27 C28 C29 C30 6.6(6) . . . . ?
C32 C28 C29 C30 -170.1(4) . . . . ?
O4 C29 C30 C31 178.5(3) . . . . ?
C28 C29 C30 C31 -5.6(6) . . . . ?
O4 C29 C30 C37 -4.7(6) . . . . ?
C28 C29 C30 C37 171.2(4) . . . . ?
C27 C26 C31 C30 2.0(6) . . . . ?
C1 C26 C31 C30 -179.8(3) . . . . ?
C29 C30 C31 C26 1.1(6) . . . . ?
C37 C30 C31 C26 -175.8(3) . . . . ?
C27 C28 C32 C33 -18.7(5) . . . . ?
C29 C28 C32 C33 157.9(4) . . . . ?
C27 C28 C32 C34 99.0(4) . . . . ?
C29 C28 C32 C34 -84.3(5) . . . . ?
C27 C28 C32 C35 -137.9(4) . . . . ?
C29 C28 C32 C35 38.8(6) . . . . ?
C28 C29 O4 C36 83.1(5) . . . . ?
C30 C29 O4 C36 -101.0(5) . . . . ?
C31 C30 C37 C40 -114.0(4) . . . . ?
C29 C30 C37 C40 69.3(5) . . . . ?
C31 C30 C37 C38 123.3(4) . . . . ?
C29 C30 C37 C38 -53.4(5) . . . . ?
C31 C30 C37 C39 5.3(5) . . . . ?
C29 C30 C37 C39 -171.4(4) . . . . ?
C56 C4 C41 C46 -37.7(5) . . . . ?
C3 C4 C41 C46 85.8(4) . . . . ?
Si1 C4 C41 C46 -167.6(3) . . . . ?
C56 C4 C41 C42 147.7(4) . . . . ?
C3 C4 C41 C42 -88.8(4) . . . . ?
Si1 C4 C41 C42 17.8(5) . . . . ?
C46 C41 C42 C43 -4.7(5) . . . . ?
C4 C41 C42 C43 170.1(3) . . . . ?
C41 C42 C43 C44 0.8(6) . . . . ?
C41 C42 C43 C47 -178.8(4) . . . . ?
C42 C43 C44 C45 7.7(6) . . . . ?
C47 C43 C44 C45 -172.6(4) . . . . ?
C42 C43 C44 O5 -172.5(3) . . . . ?
C47 C43 C44 O5 7.1(6) . . . . ?
O5 C44 C45 C46 168.6(3) . . . . ?
C43 C44 C45 C46 -11.6(6) . . . . ?
O5 C44 C45 C52 -14.6(6) . . . . ?
C43 C44 C45 C52 165.1(4) . . . . ?
C44 C45 C46 C41 7.5(6) . . . . ?
C52 C45 C46 C41 -169.5(4) . . . . ?
C42 C41 C46 C45 0.4(6) . . . . ?
C4 C41 C46 C45 -174.5(3) . . . . ?
C42 C43 C47 C48 -4.1(6) . . . . ?
C44 C43 C47 C48 176.2(4) . . . . ?
C42 C43 C47 C50 -125.8(4) . . . . ?
C44 C43 C47 C50 54.6(5) . . . . ?
C42 C43 C47 C49 114.2(4) . . . . ?
C44 C43 C47 C49 -65.4(5) . . . . ?
C45 C44 O5 C51 -74.3(5) . . . . ?
C43 C44 O5 C51 105.9(4) . . . . ?
C46 C45 C52 C54 -80.1(5) . . . . ?
C44 C45 C52 C54 103.2(5) . . . . ?
C46 C45 C52 C53 153.2(4) . . . . ?
C44 C45 C52 C53 -23.6(6) . . . . ?
C46 C45 C52 C55 38.2(5) . . . . ?
C44 C45 C52 C55 -138.5(4) . . . . ?
C41 C4 C56 C61 151.0(3) . . . . ?
C3 C4 C56 C61 31.8(5) . . . . ?
Si1 C4 C56 C61 -77.3(4) . . . . ?
C41 C4 C56 C57 -35.2(5) . . . . ?
C3 C4 C56 C57 -154.4(3) . . . . ?
Si1 C4 C56 C57 96.5(4) . . . . ?
C61 C56 C57 C58 -8.6(6) . . . . ?
C4 C56 C57 C58 177.2(3) . . . . ?
C56 C57 C58 C59 0.1(6) . . . . ?
C56 C57 C58 C62 176.4(4) . . . . ?
C57 C58 C59 O6 -172.3(3) . . . . ?
C62 C58 C59 O6 11.5(6) . . . . ?
C57 C58 C59 C60 10.4(6) . . . . ?
C62 C58 C59 C60 -165.8(4) . . . . ?
O6 C59 C60 C61 171.1(3) . . . . ?
C58 C59 C60 C61 -11.6(6) . . . . ?
O6 C59 C60 C67 -14.1(6) . . . . ?
C58 C59 C60 C67 163.1(4) . . . . ?
C59 C60 C61 C56 2.4(6) . . . . ?
C67 C60 C61 C56 -172.5(4) . . . . ?
C57 C56 C61 C60 7.3(5) . . . . ?
C4 C56 C61 C60 -178.6(4) . . . . ?
C57 C58 C62 C63 -4.2(6) . . . . ?
C59 C58 C62 C63 171.9(4) . . . . ?
C57 C58 C62 C64 117.5(4) . . . . ?
C59 C58 C62 C64 -66.4(5) . . . . ?
C57 C58 C62 C65 -121.8(4) . . . . ?
C59 C58 C62 C65 54.3(5) . . . . ?
C60 C59 O6 C66 -86.6(4) . . . . ?
C58 C59 O6 C66 96.0(4) . . . . ?
C61 C60 C67 C68C 120.6(4) . . . . ?
C59 C60 C67 C68C -53.9(5) . . . . ?
C61 C60 C67 C69C -116.3(5) . . . . ?
C59 C60 C67 C69C 69.1(6) . . . . ?
C61 C60 C67 C70C 4.2(6) . . . . ?
C59 C60 C67 C70C -170.4(4) . . . . ?
C61 C60 C67 C68D -70.4(9) . . . . ?
C59 C60 C67 C68D 115.0(9) . . . . ?
C61 C60 C67 C69D 163.1(7) . . . . ?
C59 C60 C67 C69D -11.5(9) . . . . ?
C61 C60 C67 C70D 48.0(9) . . . . ?
C59 C60 C67 C70D -126.5(8) . . . . ?
C76 C71 C72 C73 -0.9(10) . . . . ?
C71 C72 C73 C74 -1.2(10) . . . . ?
C72 C73 C74 C75 2.3(10) . . . . ?
C73 C74 C75 C76 -1.5(9) . . . . ?
C72 C71 C76 C75 1.7(9) . . . . ?
C74 C75 C76 C71 -0.5(9) . . . . ?

_refine_diff_density_max         0.629
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.068


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_chemical_properties_physical    Air-sensitive,Moisture-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_rk033a_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2036686'
loop_
_audit_author_name
_audit_author_address
'Ryo Kobayashi'
;Tohoku University
Japan
;
_audit_update_record             
;
2020-10-12 deposited with the CCDC.	2020-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          407
_chemical_formula_moiety         'C71 H106 N2 O5 Si, C6 H6, C6 H6'
_chemical_formula_sum            'C83 H118 N2 O5 Si'
_chemical_formula_weight         1251.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   17.7199(8)
_cell_length_b                   18.1911(8)
_cell_length_c                   26.3896(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.4560(10)
_cell_angle_gamma                90
_cell_volume                     8391.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7638
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      22.91

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.991
_exptl_crystal_F_000             2736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6939
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            50055
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.292
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14785
_reflns_number_gt                9880
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1056P)²+14.9340P] 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         14785
_refine_ls_number_parameters     850
_refine_ls_number_restraints     1134
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0883
_refine_ls_wR_factor_ref         0.2419
_refine_ls_wR_factor_gt          0.2174
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.008
_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 0.65441(5) 0.49019(5) 0.33312(3) 0.0208(2) Uani 1 1 d . U . . .
O1 O 0.71820(13) 0.53682(12) 0.31523(8) 0.0250(5) Uani 1 1 d . U . . .
C1 C 0.64618(19) 0.47631(18) 0.40569(12) 0.0215(7) Uani 1 1 d . U . . .
C2 C 0.56273(19) 0.50163(19) 0.40701(13) 0.0251(7) Uani 1 1 d . U . . .
H1 H 0.542535 0.474745 0.434528 0.030 Uiso 1 1 calc R U . . .
H2 H 0.562628 0.554732 0.415202 0.030 Uiso 1 1 calc R U . . .
C3 C 0.51028(19) 0.48787(19) 0.35548(13) 0.0257(8) Uani 1 1 d . U . . .
H3 H 0.461555 0.514760 0.354843 0.031 Uiso 1 1 calc R U . . .
H4 H 0.498422 0.434765 0.351796 0.031 Uiso 1 1 calc R U . . .
C4 C 0.54927(19) 0.51381(18) 0.30984(13) 0.0244(7) Uani 1 1 d . U . . .
N1 N 0.67047(16) 0.39623(14) 0.30806(10) 0.0207(6) Uani 1 1 d . U . . .
C5 C 0.6218(2) 0.33828(17) 0.30394(12) 0.0219(7) Uani 1 1 d . U . . .
H5 H 0.572134 0.345597 0.312256 0.026 Uiso 1 1 calc R U . . .
C6 C 0.6401(2) 0.27067(19) 0.28864(13) 0.0253(8) Uani 1 1 d . U . . .
H6 H 0.603313 0.232278 0.286011 0.030 Uiso 1 1 calc R U . . .
C7 C 0.7137(2) 0.25648(18) 0.27647(12) 0.0247(8) Uani 1 1 d . U . . .
C8 C 0.7637(2) 0.31774(18) 0.28013(13) 0.0261(8) Uani 1 1 d . U . . .
H7 H 0.813725 0.312215 0.272159 0.031 Uiso 1 1 calc R U . . .
C9 C 0.7404(2) 0.38430(19) 0.29497(12) 0.0240(7) Uani 1 1 d . U . . .
H8 H 0.774819 0.424563 0.296259 0.029 Uiso 1 1 calc R U . . .
N2 N 0.73514(17) 0.18978(15) 0.26252(11) 0.0291(7) Uani 1 1 d . U . . .
C10 C 0.8142(2) 0.1744(2) 0.25589(16) 0.0391(10) Uani 1 1 d . U . . .
H9 H 0.832621 0.213968 0.235851 0.059 Uiso 1 1 calc R U . . .
H10 H 0.816099 0.127608 0.237753 0.059 Uiso 1 1 calc R U . . .
H11 H 0.846781 0.171400 0.289648 0.059 Uiso 1 1 calc R U . . .
C11 C 0.6843(2) 0.1267(2) 0.26101(16) 0.0376(9) Uani 1 1 d . U . . .
H12 H 0.677665 0.113762 0.296055 0.056 Uiso 1 1 calc R U . . .
H13 H 0.706475 0.084926 0.245213 0.056 Uiso 1 1 calc R U . . .
H14 H 0.634465 0.139023 0.240737 0.056 Uiso 1 1 calc R U . . .
C12 C 0.65855(19) 0.39474(18) 0.41996(11) 0.0201(7) Uani 1 1 d . U . . .
C13 C 0.73214(19) 0.36485(18) 0.42656(12) 0.0212(7) Uani 1 1 d . U . . .
H15 H 0.773405 0.395895 0.421567 0.025 Uiso 1 1 calc R U . . .
C14 C 0.74784(19) 0.29255(18) 0.43995(12) 0.0225(7) Uani 1 1 d . U . . .
C15 C 0.6860(2) 0.24723(18) 0.44767(12) 0.0255(8) Uani 1 1 d . U . . .
C16 C 0.6104(2) 0.27157(18) 0.43549(12) 0.0242(7) Uani 1 1 d . U . . .
C17 C 0.59892(19) 0.34592(18) 0.42354(12) 0.0227(7) Uani 1 1 d . U . . .
H16 H 0.548000 0.364178 0.417547 0.027 Uiso 1 1 calc R U . . .
C18 C 0.8296(2) 0.2614(2) 0.44293(14) 0.0303(8) Uani 1 1 d . U . . .
O2 O 0.70232(16) 0.17754(13) 0.46784(10) 0.0356(6) Uani 1 1 d . U . . .
C19 C 0.8839(2) 0.3180(2) 0.42572(16) 0.0390(9) Uani 1 1 d . U . . .
H17 H 0.862760 0.335652 0.391206 0.059 Uiso 1 1 calc R U . . .
H18 H 0.933883 0.295247 0.425178 0.059 Uiso 1 1 calc R U . . .
H19 H 0.889881 0.359524 0.449732 0.059 Uiso 1 1 calc R U . . .
C20 C 0.8646(2) 0.2372(2) 0.49767(15) 0.0422(10) Uani 1 1 d . U . . .
H20 H 0.863790 0.278614 0.521345 0.063 Uiso 1 1 calc R U . . .
H21 H 0.917486 0.221235 0.498145 0.063 Uiso 1 1 calc R U . . .
H22 H 0.834650 0.196426 0.508367 0.063 Uiso 1 1 calc R U . . .
C21 C 0.8278(3) 0.1952(2) 0.40650(16) 0.0433(10) Uani 1 1 d . U . . .
H23 H 0.796010 0.156267 0.417570 0.065 Uiso 1 1 calc R U . . .
H24 H 0.879975 0.176797 0.407229 0.065 Uiso 1 1 calc R U . . .
H25 H 0.806419 0.210495 0.371468 0.065 Uiso 1 1 calc R U . . .
C22 C 0.6980(3) 0.1739(2) 0.52184(15) 0.0466(11) Uani 1 1 d . U . . .
H26 H 0.730261 0.212434 0.540142 0.070 Uiso 1 1 calc R U . . .
H27 H 0.716018 0.125660 0.535315 0.070 Uiso 1 1 calc R U . . .
H28 H 0.644923 0.181083 0.526787 0.070 Uiso 1 1 calc R U . . .
C23 C 0.5377(2) 0.2229(2) 0.43241(14) 0.0326(9) Uani 1 1 d . U . . .
C24 C 0.4958(3) 0.2414(3) 0.47721(16) 0.0492(11) Uani 1 1 d . U . . .
H29 H 0.528840 0.229784 0.509769 0.074 Uiso 1 1 calc R U . . .
H30 H 0.448706 0.212277 0.474195 0.074 Uiso 1 1 calc R U . . .
H31 H 0.483011 0.293804 0.476279 0.074 Uiso 1 1 calc R U . . .
C25 C 0.5526(3) 0.1402(2) 0.43079(19) 0.0526(12) Uani 1 1 d . U . . .
H32 H 0.578827 0.123783 0.464487 0.079 Uiso 1 1 calc R U . . .
H33 H 0.584696 0.129762 0.404757 0.079 Uiso 1 1 calc R U . . .
H34 H 0.503789 0.114162 0.422103 0.079 Uiso 1 1 calc R U . . .
C26 C 0.4836(2) 0.2402(2) 0.38195(14) 0.0344(9) Uani 1 1 d . U . . .
H35 H 0.437426 0.209855 0.379680 0.052 Uiso 1 1 calc R U . . .
H36 H 0.509498 0.229366 0.352734 0.052 Uiso 1 1 calc R U . . .
H37 H 0.469370 0.292256 0.381347 0.052 Uiso 1 1 calc R U . . .
C27 C 0.70296(19) 0.52295(17) 0.44234(13) 0.0219(7) Uani 1 1 d . U . . .
C28 C 0.76918(19) 0.55055(18) 0.42860(13) 0.0244(7) Uani 1 1 d . U . . .
H38 H 0.779250 0.540703 0.394992 0.029 Uiso 1 1 calc R U . . .
C29 C 0.8223(2) 0.59233(19) 0.46170(14) 0.0279(8) Uani 1 1 d . U . . .
C30 C 0.8083(2) 0.6008(2) 0.51194(15) 0.0337(9) Uani 1 1 d . U . . .
C31 C 0.7392(2) 0.5792(2) 0.52687(14) 0.0316(8) Uani 1 1 d . U . . .
C32 C 0.6884(2) 0.53976(19) 0.49138(14) 0.0277(8) Uani 1 1 d . U . . .
H39 H 0.641683 0.523525 0.500883 0.033 Uiso 1 1 calc R U . . .
C33 C 0.8884(2) 0.6267(3) 0.43882(17) 0.0481(11) Uani 1 1 d . U . . .
C34 C 0.9441(4) 0.5664(4) 0.4299(3) 0.116(3) Uani 1 1 d . U . . .
H40 H 0.915766 0.524921 0.412266 0.175 Uiso 1 1 calc R U . . .
H41 H 0.972440 0.549828 0.462944 0.175 Uiso 1 1 calc R U . . .
H42 H 0.980148 0.585484 0.408592 0.175 Uiso 1 1 calc R U . . .
C35 C 0.8582(3) 0.6590(3) 0.38609(17) 0.0593(14) Uani 1 1 d . U . . .
H43 H 0.901100 0.677066 0.370421 0.089 Uiso 1 1 calc R U . . .
H44 H 0.823383 0.699826 0.389806 0.089 Uiso 1 1 calc R U . . .
H45 H 0.830607 0.620970 0.364147 0.089 Uiso 1 1 calc R U . . .
C36 C 0.9268(4) 0.6914(4) 0.4691(2) 0.100(2) Uani 1 1 d . U . . .
H46 H 0.963647 0.673230 0.498219 0.150 Uiso 1 1 calc R U . . .
H47 H 0.887992 0.721410 0.481903 0.150 Uiso 1 1 calc R U . . .
H48 H 0.953553 0.721404 0.446805 0.150 Uiso 1 1 calc R U . . .
O3 O 0.86494(16) 0.62894(17) 0.55015(11) 0.0501(8) Uani 1 1 d . U . . .
C37 C 0.9226(3) 0.5737(3) 0.56821(19) 0.0598(13) Uani 1 1 d . U . . .
H49 H 0.897888 0.530838 0.580954 0.090 Uiso 1 1 calc R U . . .
H50 H 0.960023 0.594341 0.596028 0.090 Uiso 1 1 calc R U . . .
H51 H 0.948528 0.558753 0.539826 0.090 Uiso 1 1 calc R U . . .
C38 C 0.7177(2) 0.6037(2) 0.57870(15) 0.0396(10) Uani 1 1 d . U . . .
C39 C 0.7167(2) 0.6880(2) 0.58023(17) 0.0433(10) Uani 1 1 d . U . . .
H52 H 0.679652 0.706549 0.551381 0.065 Uiso 1 1 calc R U . . .
H53 H 0.767724 0.706879 0.577666 0.065 Uiso 1 1 calc R U . . .
H54 H 0.702042 0.704383 0.612633 0.065 Uiso 1 1 calc R U . . .
C40 C 0.7725(3) 0.5755(3) 0.62536(17) 0.0603(13) Uani 1 1 d . U . . .
H55 H 0.754754 0.591646 0.656835 0.090 Uiso 1 1 calc R U . . .
H56 H 0.823849 0.594943 0.624735 0.090 Uiso 1 1 calc R U . . .
H57 H 0.773881 0.521623 0.624490 0.090 Uiso 1 1 calc R U . . .
C41 C 0.6381(3) 0.5769(3) 0.58453(17) 0.0519(12) Uani 1 1 d . U . . .
H58 H 0.624803 0.595747 0.616722 0.078 Uiso 1 1 calc R U . . .
H59 H 0.637529 0.523015 0.585068 0.078 Uiso 1 1 calc R U . . .
H60 H 0.600735 0.594616 0.555562 0.078 Uiso 1 1 calc R U . . .
C42 C 0.5174(2) 0.47492(18) 0.25980(14) 0.0280(8) Uani 1 1 d . U . . .
C43 C 0.5591(2) 0.47566(19) 0.21970(14) 0.0330(9) Uani 1 1 d . U . . .
H61 H 0.606958 0.500398 0.224363 0.040 Uiso 1 1 calc R U . . .
C44 C 0.5334(3) 0.4415(3) 0.17294(16) 0.0500(12) Uani 1 1 d . U . . .
C45 C 0.4609(3) 0.4058(3) 0.1685(2) 0.0694(16) Uani 1 1 d . U . . .
C46 C 0.4149(3) 0.4085(2) 0.20557(17) 0.0478(11) Uani 1 1 d . U . . .
C47 C 0.4463(2) 0.4422(2) 0.25180(15) 0.0378(9) Uani 1 1 d . U . . .
H62 H 0.417200 0.442638 0.279013 0.045 Uiso 1 1 calc R U . . .
C48 C 0.5828(3) 0.4432(3) 0.13006(17) 0.0561(13) Uani 1 1 d . U . . .
C49 C 0.5367(5) 0.4785(4) 0.0818(2) 0.118(3) Uani 1 1 d . U . . .
H63 H 0.514512 0.524895 0.091139 0.177 Uiso 1 1 calc R U . . .
H64 H 0.495690 0.445033 0.066892 0.177 Uiso 1 1 calc R U . . .
H65 H 0.570593 0.487967 0.056708 0.177 Uiso 1 1 calc R U . . .
C50 C 0.6551(4) 0.4876(3) 0.14575(19) 0.0704(16) Uani 1 1 d . U . . .
H66 H 0.686166 0.464754 0.175773 0.106 Uiso 1 1 calc R U . . .
H67 H 0.641614 0.537794 0.154372 0.106 Uiso 1 1 calc R U . . .
H68 H 0.684259 0.488974 0.117278 0.106 Uiso 1 1 calc R U . . .
C51 C 0.6078(3) 0.3660(3) 0.1173(2) 0.0665(15) Uani 1 1 d . U . . .
H69 H 0.643288 0.369174 0.092552 0.100 Uiso 1 1 calc R U . . .
H70 H 0.562791 0.337249 0.102394 0.100 Uiso 1 1 calc R U . . .
H71 H 0.633279 0.341964 0.148734 0.100 Uiso 1 1 calc R U . . .
O4 O 0.4381(3) 0.3631(4) 0.12516(19) 0.131(2) Uani 1 1 d . U . . .
C52 C 0.4489(5) 0.2750(4) 0.1427(3) 0.117(3) Uani 1 1 d . U . . .
H72 H 0.500006 0.267785 0.162828 0.176 Uiso 1 1 calc R U . . .
H73 H 0.443011 0.243898 0.112029 0.176 Uiso 1 1 calc R U . . .
H74 H 0.410110 0.261764 0.163635 0.176 Uiso 1 1 calc R U . . .
C53 C 0.3302(3) 0.3803(3) 0.2019(2) 0.0731(16) Uani 1 1 d . U . . .
C54 C 0.2800(3) 0.4462(4) 0.2171(3) 0.096(2) Uani 1 1 d . U . . .
H75 H 0.283298 0.487791 0.193931 0.144 Uiso 1 1 calc R U . . .
H76 H 0.299029 0.461250 0.252537 0.144 Uiso 1 1 calc R U . . .
H77 H 0.226578 0.430413 0.214166 0.144 Uiso 1 1 calc R U . . .
C55 C 0.3282(4) 0.3182(4) 0.2411(2) 0.093(2) Uani 1 1 d . U . . .
H78 H 0.277040 0.296280 0.236184 0.139 Uiso 1 1 calc R U . . .
H79 H 0.340457 0.338283 0.275965 0.139 Uiso 1 1 calc R U . . .
H80 H 0.365911 0.280580 0.236215 0.139 Uiso 1 1 calc R U . . .
C56 C 0.2935(4) 0.3540(5) 0.1494(2) 0.115(3) Uani 1 1 d . U . . .
H81 H 0.240883 0.338423 0.150431 0.172 Uiso 1 1 calc R U . . .
H82 H 0.322714 0.312392 0.139019 0.172 Uiso 1 1 calc R U . . .
H83 H 0.293232 0.394066 0.124520 0.172 Uiso 1 1 calc R U . . .
C57 C 0.5400(2) 0.59774(18) 0.30256(13) 0.0248(7) Uani 1 1 d . U . . .
C58 C 0.4953(2) 0.62656(19) 0.25942(13) 0.0268(8) Uani 1 1 d . U . . .
H84 H 0.471109 0.593418 0.233995 0.032 Uiso 1 1 calc R U . . .
C59 C 0.4836(2) 0.7017(2) 0.25111(14) 0.0297(8) Uani 1 1 d . U . . .
C60 C 0.5139(2) 0.74899(19) 0.29091(14) 0.0299(8) Uani 1 1 d . U . . .
C61 C 0.5627(2) 0.72321(19) 0.33466(13) 0.0274(8) Uani 1 1 d . U . . .
C62 C 0.5758(2) 0.64777(19) 0.33863(13) 0.0274(8) Uani 1 1 d . U . . .
H85 H 0.610579 0.629690 0.367145 0.033 Uiso 1 1 calc R U . . .
C63 C 0.4399(3) 0.7245(2) 0.19723(16) 0.0433(10) Uani 1 1 d . U . . .
C64 C 0.4651(4) 0.6724(3) 0.15569(17) 0.0669(15) Uani 1 1 d . U . . .
H86 H 0.442391 0.689517 0.121349 0.100 Uiso 1 1 calc R U . . .
H87 H 0.447779 0.622239 0.160853 0.100 Uiso 1 1 calc R U . . .
H88 H 0.521032 0.672970 0.158909 0.100 Uiso 1 1 calc R U . . .
C65 C 0.3543(3) 0.7123(3) 0.1946(2) 0.0668(15) Uani 1 1 d . U . . .
H89 H 0.335259 0.744047 0.219708 0.100 Uiso 1 1 calc R U . . .
H90 H 0.344805 0.660732 0.202343 0.100 Uiso 1 1 calc R U . . .
H91 H 0.327665 0.724181 0.160009 0.100 Uiso 1 1 calc R U . . .
C66 C 0.4586(3) 0.8000(3) 0.17975(19) 0.0670(15) Uani 1 1 d . U . . .
H92 H 0.438359 0.805577 0.143091 0.100 Uiso 1 1 calc R U . . .
H93 H 0.514213 0.806739 0.185409 0.100 Uiso 1 1 calc R U . . .
H94 H 0.435357 0.837063 0.199351 0.100 Uiso 1 1 calc R U . . .
O5 O 0.49901(15) 0.82390(13) 0.28740(10) 0.0367(6) Uani 1 1 d . U . . .
C67 C 0.4238(3) 0.8438(3) 0.2956(2) 0.0582(13) Uani 1 1 d . U . . .
H95 H 0.385860 0.823999 0.267738 0.087 Uiso 1 1 calc R U . . .
H96 H 0.419374 0.897499 0.296289 0.087 Uiso 1 1 calc R U . . .
H97 H 0.414572 0.823582 0.328488 0.087 Uiso 1 1 calc R U . . .
C68 C 0.6048(2) 0.7752(2) 0.37607(14) 0.0372(9) Uani 1 1 d . U . . .
C69 C 0.6603(3) 0.8237(3) 0.35312(18) 0.0516(12) Uani 1 1 d . U . . .
H98 H 0.682873 0.859936 0.378691 0.077 Uiso 1 1 calc R U . . .
H99 H 0.632983 0.849230 0.322877 0.077 Uiso 1 1 calc R U . . .
H100 H 0.700973 0.793233 0.343010 0.077 Uiso 1 1 calc R U . . .
C70 C 0.5475(3) 0.8269(2) 0.39807(17) 0.0481(11) Uani 1 1 d . U . . .
H101 H 0.503794 0.798137 0.405363 0.072 Uiso 1 1 calc R U . . .
H102 H 0.529470 0.865181 0.372805 0.072 Uiso 1 1 calc R U . . .
H103 H 0.573342 0.849913 0.429821 0.072 Uiso 1 1 calc R U . . .
C71 C 0.6474(3) 0.7341(2) 0.42221(16) 0.0501(11) Uani 1 1 d . U . . .
H104 H 0.611169 0.703987 0.437552 0.075 Uiso 1 1 calc R U . . .
H105 H 0.672141 0.769431 0.447663 0.075 Uiso 1 1 calc R U . . .
H106 H 0.686270 0.702290 0.411170 0.075 Uiso 1 1 calc R U . . .
C72 C 0.6655(4) 0.3649(3) 0.5630(2) 0.086(2) Uani 1 1 d D U . . .
H107 H 0.646969 0.368570 0.527223 0.103 Uiso 1 1 calc R U . . .
C73 C 0.7415(4) 0.3712(3) 0.5806(3) 0.096(2) Uani 1 1 d D U . . .
H108 H 0.775979 0.379745 0.557137 0.115 Uiso 1 1 calc R U . . .
C74 C 0.7686(3) 0.3654(3) 0.6317(3) 0.098(2) Uani 1 1 d D U . . .
H109 H 0.821977 0.368564 0.643954 0.117 Uiso 1 1 calc R U . . .
C75 C 0.7187(4) 0.3549(3) 0.6657(2) 0.087(2) Uani 1 1 d D U . . .
H110 H 0.737220 0.352515 0.701497 0.104 Uiso 1 1 calc R U . . .
C76 C 0.6420(3) 0.3480(3) 0.6477(2) 0.0691(16) Uani 1 1 d D U . . .
H111 H 0.607321 0.339537 0.670986 0.083 Uiso 1 1 calc R U . . .
C77 C 0.6155(3) 0.3534(3) 0.5963(2) 0.0743(17) Uani 1 1 d D U . . .
H112 H 0.562333 0.349036 0.583666 0.089 Uiso 1 1 calc R U . . .
C78 C 0.9646(4) 0.5156(4) 0.2023(3) 0.099(2) Uani 1 1 d D U . . .
H113 H 0.938575 0.502386 0.169184 0.119 Uiso 1 1 calc R U . . .
C79 C 1.0238(5) 0.5654(5) 0.2068(3) 0.135(3) Uani 1 1 d D U . . .
H114 H 1.040587 0.584520 0.177090 0.162 Uiso 1 1 calc R U . . .
C80 C 1.0584(7) 0.5872(7) 0.2553(3) 0.213(5) Uani 1 1 d D U . . .
H115 H 1.095273 0.625541 0.259602 0.255 Uiso 1 1 calc R U . . .
C81 C 1.0379(6) 0.5518(7) 0.2974(4) 0.199(4) Uani 1 1 d D U . . .
H116 H 1.066246 0.562027 0.330382 0.239 Uiso 1 1 calc R U . . .
C82 C 0.9785(5) 0.5025(5) 0.2938(3) 0.135(3) Uani 1 1 d D U . . .
H117 H 0.963024 0.481739 0.323421 0.162 Uiso 1 1 calc R U . . .
C83 C 0.9428(5) 0.4849(3) 0.2452(3) 0.106(2) Uani 1 1 d D U . . .
H118 H 0.901844 0.450486 0.241075 0.127 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 O1 1.548(2) . ?
Si1 N1 1.871(3) . ?
Si1 C4 1.912(3) . ?
Si1 C1 1.961(3) . ?
C1 C27 1.532(5) . ?
C1 C12 1.538(4) . ?
C1 C2 1.555(5) . ?
C2 C3 1.536(5) . ?
C2 H1 0.9900 . ?
C2 H2 0.9900 . ?
C3 C4 1.557(5) . ?
C3 H3 0.9900 . ?
C3 H4 0.9900 . ?
C4 C42 1.522(5) . ?
C4 C57 1.544(5) . ?
N1 C5 1.355(4) . ?
N1 C9 1.358(4) . ?
C5 C6 1.351(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.418(5) . ?
C6 H6 0.9500 . ?
C7 N2 1.341(4) . ?
C7 C8 1.416(5) . ?
C8 C9 1.357(5) . ?
C8 H7 0.9500 . ?
C9 H8 0.9500 . ?
N2 C11 1.455(5) . ?
N2 C10 1.467(5) . ?
C10 H9 0.9800 . ?
C10 H10 0.9800 . ?
C10 H11 0.9800 . ?
C11 H12 0.9800 . ?
C11 H13 0.9800 . ?
C11 H14 0.9800 . ?
C12 C17 1.395(5) . ?
C12 C13 1.397(5) . ?
C13 C14 1.378(5) . ?
C13 H15 0.9500 . ?
C14 C15 1.413(5) . ?
C14 C18 1.546(5) . ?
C15 O2 1.387(4) . ?
C15 C16 1.397(5) . ?
C16 C17 1.396(5) . ?
C16 C23 1.554(5) . ?
C17 H16 0.9500 . ?
C18 C19 1.529(5) . ?
C18 C21 1.537(5) . ?
C18 C20 1.539(5) . ?
O2 C22 1.441(5) . ?
C19 H17 0.9800 . ?
C19 H18 0.9800 . ?
C19 H19 0.9800 . ?
C20 H20 0.9800 . ?
C20 H21 0.9800 . ?
C20 H22 0.9800 . ?
C21 H23 0.9800 . ?
C21 H24 0.9800 . ?
C21 H25 0.9800 . ?
C22 H26 0.9800 . ?
C22 H27 0.9800 . ?
C22 H28 0.9800 . ?
C23 C25 1.528(6) . ?
C23 C24 1.534(6) . ?
C23 C26 1.540(5) . ?
C24 H29 0.9800 . ?
C24 H30 0.9800 . ?
C24 H31 0.9800 . ?
C25 H32 0.9800 . ?
C25 H33 0.9800 . ?
C25 H34 0.9800 . ?
C26 H35 0.9800 . ?
C26 H36 0.9800 . ?
C26 H37 0.9800 . ?
C27 C28 1.379(5) . ?
C27 C32 1.395(5) . ?
C28 C29 1.399(5) . ?
C28 H38 0.9500 . ?
C29 C30 1.397(5) . ?
C29 C33 1.537(5) . ?
C30 O3 1.397(4) . ?
C30 C31 1.404(5) . ?
C31 C32 1.388(5) . ?
C31 C38 1.544(5) . ?
C32 H39 0.9500 . ?
C33 C36 1.520(7) . ?
C33 C34 1.521(8) . ?
C33 C35 1.524(6) . ?
C34 H40 0.9800 . ?
C34 H41 0.9800 . ?
C34 H42 0.9800 . ?
C35 H43 0.9800 . ?
C35 H44 0.9800 . ?
C35 H45 0.9800 . ?
C36 H46 0.9800 . ?
C36 H47 0.9800 . ?
C36 H48 0.9800 . ?
O3 C37 1.456(5) . ?
C37 H49 0.9800 . ?
C37 H50 0.9800 . ?
C37 H51 0.9800 . ?
C38 C41 1.525(6) . ?
C38 C40 1.526(6) . ?
C38 C39 1.533(6) . ?
C39 H52 0.9800 . ?
C39 H53 0.9800 . ?
C39 H54 0.9800 . ?
C40 H55 0.9800 . ?
C40 H56 0.9800 . ?
C40 H57 0.9800 . ?
C41 H58 0.9800 . ?
C41 H59 0.9800 . ?
C41 H60 0.9800 . ?
C42 C47 1.379(5) . ?
C42 C43 1.387(5) . ?
C43 C44 1.389(5) . ?
C43 H61 0.9500 . ?
C44 C45 1.428(7) . ?
C44 C48 1.540(7) . ?
C45 C46 1.373(7) . ?
C45 O4 1.387(5) . ?
C46 C47 1.396(6) . ?
C46 C53 1.575(7) . ?
C47 H62 0.9500 . ?
C48 C50 1.512(8) . ?
C48 C51 1.527(6) . ?
C48 C49 1.535(7) . ?
C49 H63 0.9800 . ?
C49 H64 0.9800 . ?
C49 H65 0.9800 . ?
C50 H66 0.9800 . ?
C50 H67 0.9800 . ?
C50 H68 0.9800 . ?
C51 H69 0.9800 . ?
C51 H70 0.9800 . ?
C51 H71 0.9800 . ?
O4 C52 1.670(10) . ?
C52 H72 0.9800 . ?
C52 H73 0.9800 . ?
C52 H74 0.9800 . ?
C53 C56 1.509(7) . ?
C53 C55 1.535(8) . ?
C53 C54 1.584(9) . ?
C54 H75 0.9800 . ?
C54 H76 0.9800 . ?
C54 H77 0.9800 . ?
C55 H78 0.9800 . ?
C55 H79 0.9800 . ?
C55 H80 0.9800 . ?
C56 H81 0.9800 . ?
C56 H82 0.9800 . ?
C56 H83 0.9800 . ?
C57 C58 1.379(5) . ?
C57 C62 1.392(5) . ?
C58 C59 1.394(5) . ?
C58 H84 0.9500 . ?
C59 C60 1.395(5) . ?
C59 C63 1.560(5) . ?
C60 O5 1.388(4) . ?
C60 C61 1.405(5) . ?
C61 C62 1.393(5) . ?
C61 C68 1.542(5) . ?
C62 H85 0.9500 . ?
C63 C66 1.504(6) . ?
C63 C65 1.524(7) . ?
C63 C64 1.568(7) . ?
C64 H86 0.9800 . ?
C64 H87 0.9800 . ?
C64 H88 0.9800 . ?
C65 H89 0.9800 . ?
C65 H90 0.9800 . ?
C65 H91 0.9800 . ?
C66 H92 0.9800 . ?
C66 H93 0.9800 . ?
C66 H94 0.9800 . ?
O5 C67 1.432(5) . ?
C67 H95 0.9800 . ?
C67 H96 0.9800 . ?
C67 H97 0.9800 . ?
C68 C69 1.520(6) . ?
C68 C71 1.520(6) . ?
C68 C70 1.564(6) . ?
C69 H98 0.9800 . ?
C69 H99 0.9800 . ?
C69 H100 0.9800 . ?
C70 H101 0.9800 . ?
C70 H102 0.9800 . ?
C70 H103 0.9800 . ?
C71 H104 0.9800 . ?
C71 H105 0.9800 . ?
C71 H106 0.9800 . ?
C72 C73 1.356(5) . ?
C72 C77 1.361(4) . ?
C72 H107 0.9500 . ?
C73 C74 1.361(5) . ?
C73 H108 0.9500 . ?
C74 C75 1.371(5) . ?
C74 H109 0.9500 . ?
C75 C76 1.369(4) . ?
C75 H110 0.9500 . ?
C76 C77 1.365(4) . ?
C76 H111 0.9500 . ?
C77 H112 0.9500 . ?
C78 C83 1.373(5) . ?
C78 C79 1.375(5) . ?
C78 H113 0.9500 . ?
C79 C80 1.383(5) . ?
C79 H114 0.9500 . ?
C80 C81 1.383(5) . ?
C80 H115 0.9500 . ?
C81 C82 1.373(5) . ?
C81 H116 0.9500 . ?
C82 C83 1.372(5) . ?
C82 H117 0.9500 . ?
C83 H118 0.9500 . ?

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
O1 Si1 N1 103.40(13) . . ?
O1 Si1 C4 120.04(14) . . ?
N1 Si1 C4 106.75(14) . . ?
O1 Si1 C1 122.94(14) . . ?
N1 Si1 C1 105.53(13) . . ?
C4 Si1 C1 96.77(15) . . ?
C27 C1 C12 109.1(3) . . ?
C27 C1 C2 110.5(3) . . ?
C12 C1 C2 112.2(3) . . ?
C27 C1 Si1 113.5(2) . . ?
C12 C1 Si1 109.5(2) . . ?
C2 C1 Si1 102.0(2) . . ?
C3 C2 C1 111.8(3) . . ?
C3 C2 H1 109.3 . . ?
C1 C2 H1 109.3 . . ?
C3 C2 H2 109.3 . . ?
C1 C2 H2 109.3 . . ?
H1 C2 H2 107.9 . . ?
C2 C3 C4 110.8(3) . . ?
C2 C3 H3 109.5 . . ?
C4 C3 H3 109.5 . . ?
C2 C3 H4 109.5 . . ?
C4 C3 H4 109.5 . . ?
H3 C3 H4 108.1 . . ?
C42 C4 C57 109.6(3) . . ?
C42 C4 C3 112.4(3) . . ?
C57 C4 C3 110.1(3) . . ?
C42 C4 Si1 112.2(2) . . ?
C57 C4 Si1 109.9(2) . . ?
C3 C4 Si1 102.5(2) . . ?
C5 N1 C9 116.8(3) . . ?
C5 N1 Si1 127.4(2) . . ?
C9 N1 Si1 115.7(2) . . ?
C6 C5 N1 123.4(3) . . ?
C6 C5 H5 118.3 . . ?
N1 C5 H5 118.3 . . ?
C5 C6 C7 120.6(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
N2 C7 C8 122.0(3) . . ?
N2 C7 C6 122.6(3) . . ?
C8 C7 C6 115.4(3) . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H7 119.8 . . ?
C7 C8 H7 119.8 . . ?
C8 C9 N1 123.3(3) . . ?
C8 C9 H8 118.3 . . ?
N1 C9 H8 118.3 . . ?
C7 N2 C11 121.3(3) . . ?
C7 N2 C10 121.6(3) . . ?
C11 N2 C10 116.5(3) . . ?
N2 C10 H9 109.5 . . ?
N2 C10 H10 109.5 . . ?
H9 C10 H10 109.5 . . ?
N2 C10 H11 109.5 . . ?
H9 C10 H11 109.5 . . ?
H10 C10 H11 109.5 . . ?
N2 C11 H12 109.5 . . ?
N2 C11 H13 109.5 . . ?
H12 C11 H13 109.5 . . ?
N2 C11 H14 109.5 . . ?
H12 C11 H14 109.5 . . ?
H13 C11 H14 109.5 . . ?
C17 C12 C13 116.5(3) . . ?
C17 C12 C1 123.5(3) . . ?
C13 C12 C1 119.9(3) . . ?
C14 C13 C12 123.2(3) . . ?
C14 C13 H15 118.4 . . ?
C12 C13 H15 118.4 . . ?
C13 C14 C15 117.7(3) . . ?
C13 C14 C18 120.7(3) . . ?
C15 C14 C18 121.4(3) . . ?
O2 C15 C16 120.7(3) . . ?
O2 C15 C14 118.1(3) . . ?
C16 C15 C14 121.3(3) . . ?
C17 C16 C15 117.2(3) . . ?
C17 C16 C23 116.8(3) . . ?
C15 C16 C23 125.9(3) . . ?
C12 C17 C16 123.2(3) . . ?
C12 C17 H16 118.4 . . ?
C16 C17 H16 118.4 . . ?
C19 C18 C21 106.9(3) . . ?
C19 C18 C20 107.2(3) . . ?
C21 C18 C20 109.1(3) . . ?
C19 C18 C14 111.6(3) . . ?
C21 C18 C14 109.4(3) . . ?
C20 C18 C14 112.4(3) . . ?
C15 O2 C22 112.3(3) . . ?
C18 C19 H17 109.5 . . ?
C18 C19 H18 109.5 . . ?
H17 C19 H18 109.5 . . ?
C18 C19 H19 109.5 . . ?
H17 C19 H19 109.5 . . ?
H18 C19 H19 109.5 . . ?
C18 C20 H20 109.5 . . ?
C18 C20 H21 109.5 . . ?
H20 C20 H21 109.5 . . ?
C18 C20 H22 109.5 . . ?
H20 C20 H22 109.5 . . ?
H21 C20 H22 109.5 . . ?
C18 C21 H23 109.5 . . ?
C18 C21 H24 109.5 . . ?
H23 C21 H24 109.5 . . ?
C18 C21 H25 109.5 . . ?
H23 C21 H25 109.5 . . ?
H24 C21 H25 109.5 . . ?
O2 C22 H26 109.5 . . ?
O2 C22 H27 109.5 . . ?
H26 C22 H27 109.5 . . ?
O2 C22 H28 109.5 . . ?
H26 C22 H28 109.5 . . ?
H27 C22 H28 109.5 . . ?
C25 C23 C24 110.2(3) . . ?
C25 C23 C26 105.2(3) . . ?
C24 C23 C26 108.0(3) . . ?
C25 C23 C16 114.7(3) . . ?
C24 C23 C16 109.7(3) . . ?
C26 C23 C16 108.8(3) . . ?
C23 C24 H29 109.5 . . ?
C23 C24 H30 109.5 . . ?
H29 C24 H30 109.5 . . ?
C23 C24 H31 109.5 . . ?
H29 C24 H31 109.5 . . ?
H30 C24 H31 109.5 . . ?
C23 C25 H32 109.5 . . ?
C23 C25 H33 109.5 . . ?
H32 C25 H33 109.5 . . ?
C23 C25 H34 109.5 . . ?
H32 C25 H34 109.5 . . ?
H33 C25 H34 109.5 . . ?
C23 C26 H35 109.5 . . ?
C23 C26 H36 109.5 . . ?
H35 C26 H36 109.5 . . ?
C23 C26 H37 109.5 . . ?
H35 C26 H37 109.5 . . ?
H36 C26 H37 109.5 . . ?
C28 C27 C32 117.4(3) . . ?
C28 C27 C1 122.3(3) . . ?
C32 C27 C1 120.3(3) . . ?
C27 C28 C29 123.2(3) . . ?
C27 C28 H38 118.4 . . ?
C29 C28 H38 118.4 . . ?
C30 C29 C28 116.6(3) . . ?
C30 C29 C33 126.4(3) . . ?
C28 C29 C33 117.0(3) . . ?
C29 C30 O3 120.5(3) . . ?
C29 C30 C31 122.3(3) . . ?
O3 C30 C31 117.2(3) . . ?
C32 C31 C30 117.1(3) . . ?
C32 C31 C38 121.4(3) . . ?
C30 C31 C38 121.4(3) . . ?
C31 C32 C27 122.8(3) . . ?
C31 C32 H39 118.6 . . ?
C27 C32 H39 118.6 . . ?
C36 C33 C34 113.3(5) . . ?
C36 C33 C35 104.0(4) . . ?
C34 C33 C35 106.0(5) . . ?
C36 C33 C29 114.4(4) . . ?
C34 C33 C29 108.9(4) . . ?
C35 C33 C29 109.8(3) . . ?
C33 C34 H40 109.5 . . ?
C33 C34 H41 109.5 . . ?
H40 C34 H41 109.5 . . ?
C33 C34 H42 109.5 . . ?
H40 C34 H42 109.5 . . ?
H41 C34 H42 109.5 . . ?
C33 C35 H43 109.5 . . ?
C33 C35 H44 109.5 . . ?
H43 C35 H44 109.5 . . ?
C33 C35 H45 109.5 . . ?
H43 C35 H45 109.5 . . ?
H44 C35 H45 109.5 . . ?
C33 C36 H46 109.5 . . ?
C33 C36 H47 109.5 . . ?
H46 C36 H47 109.5 . . ?
C33 C36 H48 109.5 . . ?
H46 C36 H48 109.5 . . ?
H47 C36 H48 109.5 . . ?
C30 O3 C37 111.4(3) . . ?
O3 C37 H49 109.5 . . ?
O3 C37 H50 109.5 . . ?
H49 C37 H50 109.5 . . ?
O3 C37 H51 109.5 . . ?
H49 C37 H51 109.5 . . ?
H50 C37 H51 109.5 . . ?
C41 C38 C40 106.6(4) . . ?
C41 C38 C39 107.6(4) . . ?
C40 C38 C39 108.9(3) . . ?
C41 C38 C31 111.3(3) . . ?
C40 C38 C31 113.7(3) . . ?
C39 C38 C31 108.5(3) . . ?
C38 C39 H52 109.5 . . ?
C38 C39 H53 109.5 . . ?
H52 C39 H53 109.5 . . ?
C38 C39 H54 109.5 . . ?
H52 C39 H54 109.5 . . ?
H53 C39 H54 109.5 . . ?
C38 C40 H55 109.5 . . ?
C38 C40 H56 109.5 . . ?
H55 C40 H56 109.5 . . ?
C38 C40 H57 109.5 . . ?
H55 C40 H57 109.5 . . ?
H56 C40 H57 109.5 . . ?
C38 C41 H58 109.5 . . ?
C38 C41 H59 109.5 . . ?
H58 C41 H59 109.5 . . ?
C38 C41 H60 109.5 . . ?
H58 C41 H60 109.5 . . ?
H59 C41 H60 109.5 . . ?
C47 C42 C43 118.4(3) . . ?
C47 C42 C4 122.2(3) . . ?
C43 C42 C4 119.3(3) . . ?
C42 C43 C44 122.4(4) . . ?
C42 C43 H61 118.8 . . ?
C44 C43 H61 118.8 . . ?
C43 C44 C45 115.8(4) . . ?
C43 C44 C48 120.1(4) . . ?
C45 C44 C48 124.1(4) . . ?
C46 C45 O4 118.8(5) . . ?
C46 C45 C44 123.8(4) . . ?
O4 C45 C44 117.3(5) . . ?
C45 C46 C47 116.2(4) . . ?
C45 C46 C53 128.0(4) . . ?
C47 C46 C53 115.8(4) . . ?
C42 C47 C46 123.1(4) . . ?
C42 C47 H62 118.5 . . ?
C46 C47 H62 118.5 . . ?
C50 C48 C51 106.8(4) . . ?
C50 C48 C49 108.4(5) . . ?
C51 C48 C49 109.6(4) . . ?
C50 C48 C44 111.5(4) . . ?
C51 C48 C44 111.3(4) . . ?
C49 C48 C44 109.2(5) . . ?
C48 C49 H63 109.5 . . ?
C48 C49 H64 109.5 . . ?
H63 C49 H64 109.5 . . ?
C48 C49 H65 109.5 . . ?
H63 C49 H65 109.5 . . ?
H64 C49 H65 109.5 . . ?
C48 C50 H66 109.5 . . ?
C48 C50 H67 109.5 . . ?
H66 C50 H67 109.5 . . ?
C48 C50 H68 109.5 . . ?
H66 C50 H68 109.5 . . ?
H67 C50 H68 109.5 . . ?
C48 C51 H69 109.5 . . ?
C48 C51 H70 109.5 . . ?
H69 C51 H70 109.5 . . ?
C48 C51 H71 109.5 . . ?
H69 C51 H71 109.5 . . ?
H70 C51 H71 109.5 . . ?
C45 O4 C52 107.7(6) . . ?
O4 C52 H72 109.5 . . ?
O4 C52 H73 109.5 . . ?
H72 C52 H73 109.5 . . ?
O4 C52 H74 109.5 . . ?
H72 C52 H74 109.5 . . ?
H73 C52 H74 109.5 . . ?
C56 C53 C55 109.4(5) . . ?
C56 C53 C46 115.0(5) . . ?
C55 C53 C46 109.0(5) . . ?
C56 C53 C54 107.3(6) . . ?
C55 C53 C54 108.1(5) . . ?
C46 C53 C54 107.8(4) . . ?
C53 C54 H75 109.5 . . ?
C53 C54 H76 109.5 . . ?
H75 C54 H76 109.5 . . ?
C53 C54 H77 109.5 . . ?
H75 C54 H77 109.5 . . ?
H76 C54 H77 109.5 . . ?
C53 C55 H78 109.5 . . ?
C53 C55 H79 109.5 . . ?
H78 C55 H79 109.5 . . ?
C53 C55 H80 109.5 . . ?
H78 C55 H80 109.5 . . ?
H79 C55 H80 109.5 . . ?
C53 C56 H81 109.5 . . ?
C53 C56 H82 109.5 . . ?
H81 C56 H82 109.5 . . ?
C53 C56 H83 109.5 . . ?
H81 C56 H83 109.5 . . ?
H82 C56 H83 109.5 . . ?
C58 C57 C62 116.8(3) . . ?
C58 C57 C4 120.9(3) . . ?
C62 C57 C4 122.3(3) . . ?
C57 C58 C59 123.6(3) . . ?
C57 C58 H84 118.2 . . ?
C59 C58 H84 118.2 . . ?
C58 C59 C60 117.2(3) . . ?
C58 C59 C63 116.3(3) . . ?
C60 C59 C63 126.4(3) . . ?
O5 C60 C59 120.7(3) . . ?
O5 C60 C61 117.8(3) . . ?
C59 C60 C61 121.4(3) . . ?
C62 C61 C60 117.6(3) . . ?
C62 C61 C68 119.8(3) . . ?
C60 C61 C68 122.6(3) . . ?
C57 C62 C61 122.8(3) . . ?
C57 C62 H85 118.6 . . ?
C61 C62 H85 118.6 . . ?
C66 C63 C65 112.8(4) . . ?
C66 C63 C59 114.9(4) . . ?
C65 C63 C59 110.1(3) . . ?
C66 C63 C64 103.6(4) . . ?
C65 C63 C64 106.0(4) . . ?
C59 C63 C64 108.7(3) . . ?
C63 C64 H86 109.5 . . ?
C63 C64 H87 109.5 . . ?
H86 C64 H87 109.5 . . ?
C63 C64 H88 109.5 . . ?
H86 C64 H88 109.5 . . ?
H87 C64 H88 109.5 . . ?
C63 C65 H89 109.5 . . ?
C63 C65 H90 109.5 . . ?
H89 C65 H90 109.5 . . ?
C63 C65 H91 109.5 . . ?
H89 C65 H91 109.5 . . ?
H90 C65 H91 109.5 . . ?
C63 C66 H92 109.5 . . ?
C63 C66 H93 109.5 . . ?
H92 C66 H93 109.5 . . ?
C63 C66 H94 109.5 . . ?
H92 C66 H94 109.5 . . ?
H93 C66 H94 109.5 . . ?
C60 O5 C67 114.2(3) . . ?
O5 C67 H95 109.5 . . ?
O5 C67 H96 109.5 . . ?
H95 C67 H96 109.5 . . ?
O5 C67 H97 109.5 . . ?
H95 C67 H97 109.5 . . ?
H96 C67 H97 109.5 . . ?
C69 C68 C71 109.6(4) . . ?
C69 C68 C61 110.1(3) . . ?
C71 C68 C61 112.6(3) . . ?
C69 C68 C70 107.5(3) . . ?
C71 C68 C70 105.4(3) . . ?
C61 C68 C70 111.4(3) . . ?
C68 C69 H98 109.5 . . ?
C68 C69 H99 109.5 . . ?
H98 C69 H99 109.5 . . ?
C68 C69 H100 109.5 . . ?
H98 C69 H100 109.5 . . ?
H99 C69 H100 109.5 . . ?
C68 C70 H101 109.5 . . ?
C68 C70 H102 109.5 . . ?
H101 C70 H102 109.5 . . ?
C68 C70 H103 109.5 . . ?
H101 C70 H103 109.5 . . ?
H102 C70 H103 109.5 . . ?
C68 C71 H104 109.5 . . ?
C68 C71 H105 109.5 . . ?
H104 C71 H105 109.5 . . ?
C68 C71 H106 109.5 . . ?
H104 C71 H106 109.5 . . ?
H105 C71 H106 109.5 . . ?
C73 C72 C77 120.5(5) . . ?
C73 C72 H107 119.7 . . ?
C77 C72 H107 119.7 . . ?
C72 C73 C74 120.0(6) . . ?
C72 C73 H108 120.0 . . ?
C74 C73 H108 120.0 . . ?
C73 C74 C75 119.9(6) . . ?
C73 C74 H109 120.0 . . ?
C75 C74 H109 120.0 . . ?
C76 C75 C74 119.8(5) . . ?
C76 C75 H110 120.1 . . ?
C74 C75 H110 120.1 . . ?
C77 C76 C75 119.8(5) . . ?
C77 C76 H111 120.1 . . ?
C75 C76 H111 120.1 . . ?
C72 C77 C76 119.9(5) . . ?
C72 C77 H112 120.1 . . ?
C76 C77 H112 120.1 . . ?
C83 C78 C79 120.7(8) . . ?
C83 C78 H113 119.6 . . ?
C79 C78 H113 119.6 . . ?
C78 C79 C80 119.0(8) . . ?
C78 C79 H114 120.5 . . ?
C80 C79 H114 120.5 . . ?
C81 C80 C79 118.3(9) . . ?
C81 C80 H115 120.9 . . ?
C79 C80 H115 120.8 . . ?
C82 C81 C80 123.2(9) . . ?
C82 C81 H116 118.4 . . ?
C80 C81 H116 118.4 . . ?
C83 C82 C81 116.7(9) . . ?
C83 C82 H117 121.7 . . ?
C81 C82 H117 121.7 . . ?
C82 C83 C78 121.6(8) . . ?
C82 C83 H118 119.2 . . ?
C78 C83 H118 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C27 C1 C2 C3 150.6(3) . . . . ?
C12 C1 C2 C3 -87.4(3) . . . . ?
Si1 C1 C2 C3 29.7(3) . . . . ?
C1 C2 C3 C4 -45.9(4) . . . . ?
C2 C3 C4 C42 156.4(3) . . . . ?
C2 C3 C4 C57 -81.1(3) . . . . ?
C2 C3 C4 Si1 35.8(3) . . . . ?
O1 Si1 N1 C5 -165.5(3) . . . . ?
C4 Si1 N1 C5 -38.0(3) . . . . ?
C1 Si1 N1 C5 64.2(3) . . . . ?
O1 Si1 N1 C9 18.0(3) . . . . ?
C4 Si1 N1 C9 145.5(2) . . . . ?
C1 Si1 N1 C9 -112.3(2) . . . . ?
C9 N1 C5 C6 1.2(5) . . . . ?
Si1 N1 C5 C6 -175.3(3) . . . . ?
N1 C5 C6 C7 0.9(5) . . . . ?
C5 C6 C7 N2 178.1(3) . . . . ?
C5 C6 C7 C8 -1.8(5) . . . . ?
N2 C7 C8 C9 -179.2(3) . . . . ?
C6 C7 C8 C9 0.7(5) . . . . ?
C7 C8 C9 N1 1.5(5) . . . . ?
C5 N1 C9 C8 -2.4(5) . . . . ?
Si1 N1 C9 C8 174.5(3) . . . . ?
C8 C7 N2 C11 177.4(3) . . . . ?
C6 C7 N2 C11 -2.5(5) . . . . ?
C8 C7 N2 C10 7.0(5) . . . . ?
C6 C7 N2 C10 -172.8(3) . . . . ?
C27 C1 C12 C17 134.8(3) . . . . ?
C2 C1 C12 C17 12.0(4) . . . . ?
Si1 C1 C12 C17 -100.5(3) . . . . ?
C27 C1 C12 C13 -49.8(4) . . . . ?
C2 C1 C12 C13 -172.6(3) . . . . ?
Si1 C1 C12 C13 75.0(3) . . . . ?
C17 C12 C13 C14 -5.1(5) . . . . ?
C1 C12 C13 C14 179.2(3) . . . . ?
C12 C13 C14 C15 -0.5(5) . . . . ?
C12 C13 C14 C18 175.7(3) . . . . ?
C13 C14 C15 O2 -171.4(3) . . . . ?
C18 C14 C15 O2 12.4(5) . . . . ?
C13 C14 C15 C16 8.5(5) . . . . ?
C18 C14 C15 C16 -167.6(3) . . . . ?
O2 C15 C16 C17 169.6(3) . . . . ?
C14 C15 C16 C17 -10.3(5) . . . . ?
O2 C15 C16 C23 -12.4(5) . . . . ?
C14 C15 C16 C23 167.7(3) . . . . ?
C13 C12 C17 C16 3.1(5) . . . . ?
C1 C12 C17 C16 178.6(3) . . . . ?
C15 C16 C17 C12 4.4(5) . . . . ?
C23 C16 C17 C12 -173.8(3) . . . . ?
C13 C14 C18 C19 -4.3(5) . . . . ?
C15 C14 C18 C19 171.8(3) . . . . ?
C13 C14 C18 C21 -122.4(3) . . . . ?
C15 C14 C18 C21 53.7(4) . . . . ?
C13 C14 C18 C20 116.2(4) . . . . ?
C15 C14 C18 C20 -67.7(4) . . . . ?
C16 C15 O2 C22 -78.7(4) . . . . ?
C14 C15 O2 C22 101.2(4) . . . . ?
C17 C16 C23 C25 163.6(3) . . . . ?
C15 C16 C23 C25 -14.5(5) . . . . ?
C17 C16 C23 C24 -71.9(4) . . . . ?
C15 C16 C23 C24 110.1(4) . . . . ?
C17 C16 C23 C26 46.1(4) . . . . ?
C15 C16 C23 C26 -131.9(4) . . . . ?
C12 C1 C27 C28 100.6(3) . . . . ?
C2 C1 C27 C28 -135.5(3) . . . . ?
Si1 C1 C27 C28 -21.7(4) . . . . ?
C12 C1 C27 C32 -80.1(4) . . . . ?
C2 C1 C27 C32 43.7(4) . . . . ?
Si1 C1 C27 C32 157.5(3) . . . . ?
C32 C27 C28 C29 1.7(5) . . . . ?
C1 C27 C28 C29 -179.1(3) . . . . ?
C27 C28 C29 C30 4.7(5) . . . . ?
C27 C28 C29 C33 -173.0(3) . . . . ?
C28 C29 C30 O3 167.5(3) . . . . ?
C33 C29 C30 O3 -15.0(6) . . . . ?
C28 C29 C30 C31 -10.0(5) . . . . ?
C33 C29 C30 C31 167.6(4) . . . . ?
C29 C30 C31 C32 8.4(6) . . . . ?
O3 C30 C31 C32 -169.1(3) . . . . ?
C29 C30 C31 C38 -166.7(4) . . . . ?
O3 C30 C31 C38 15.8(5) . . . . ?
C30 C31 C32 C27 -1.5(5) . . . . ?
C38 C31 C32 C27 173.6(3) . . . . ?
C28 C27 C32 C31 -3.4(5) . . . . ?
C1 C27 C32 C31 177.3(3) . . . . ?
C30 C29 C33 C36 -18.2(6) . . . . ?
C28 C29 C33 C36 159.3(4) . . . . ?
C30 C29 C33 C34 109.7(5) . . . . ?
C28 C29 C33 C34 -72.8(5) . . . . ?
C30 C29 C33 C35 -134.6(4) . . . . ?
C28 C29 C33 C35 42.9(5) . . . . ?
C29 C30 O3 C37 -77.4(5) . . . . ?
C31 C30 O3 C37 100.1(4) . . . . ?
C32 C31 C38 C41 1.8(5) . . . . ?
C30 C31 C38 C41 176.7(4) . . . . ?
C32 C31 C38 C40 122.2(4) . . . . ?
C30 C31 C38 C40 -62.9(5) . . . . ?
C32 C31 C38 C39 -116.4(4) . . . . ?
C30 C31 C38 C39 58.5(5) . . . . ?
C57 C4 C42 C47 -101.1(4) . . . . ?
C3 C4 C42 C47 21.7(5) . . . . ?
Si1 C4 C42 C47 136.6(3) . . . . ?
C57 C4 C42 C43 75.3(4) . . . . ?
C3 C4 C42 C43 -161.9(3) . . . . ?
Si1 C4 C42 C43 -47.1(4) . . . . ?
C47 C42 C43 C44 -3.3(5) . . . . ?
C4 C42 C43 C44 -179.8(3) . . . . ?
C42 C43 C44 C45 0.4(6) . . . . ?
C42 C43 C44 C48 -179.1(4) . . . . ?
C43 C44 C45 C46 5.0(8) . . . . ?
C48 C44 C45 C46 -175.6(5) . . . . ?
C43 C44 C45 O4 -171.7(5) . . . . ?
C48 C44 C45 O4 7.7(8) . . . . ?
O4 C45 C46 C47 169.9(5) . . . . ?
C44 C45 C46 C47 -6.8(8) . . . . ?
O4 C45 C46 C53 -12.0(9) . . . . ?
C44 C45 C46 C53 171.4(5) . . . . ?
C43 C42 C47 C46 1.3(6) . . . . ?
C4 C42 C47 C46 177.7(4) . . . . ?
C45 C46 C47 C42 3.5(6) . . . . ?
C53 C46 C47 C42 -174.9(4) . . . . ?
C43 C44 C48 C50 -2.6(6) . . . . ?
C45 C44 C48 C50 178.0(5) . . . . ?
C43 C44 C48 C51 116.5(5) . . . . ?
C45 C44 C48 C51 -62.9(6) . . . . ?
C43 C44 C48 C49 -122.3(5) . . . . ?
C45 C44 C48 C49 58.3(7) . . . . ?
C46 C45 O4 C52 -72.3(6) . . . . ?
C44 C45 O4 C52 104.6(6) . . . . ?
C45 C46 C53 C56 -6.5(9) . . . . ?
C47 C46 C53 C56 171.6(6) . . . . ?
C45 C46 C53 C55 116.7(6) . . . . ?
C47 C46 C53 C55 -65.1(6) . . . . ?
C45 C46 C53 C54 -126.2(6) . . . . ?
C47 C46 C53 C54 52.0(6) . . . . ?
C42 C4 C57 C58 11.6(5) . . . . ?
C3 C4 C57 C58 -112.6(3) . . . . ?
Si1 C4 C57 C58 135.3(3) . . . . ?
C42 C4 C57 C62 -168.4(3) . . . . ?
C3 C4 C57 C62 67.5(4) . . . . ?
Si1 C4 C57 C62 -44.7(4) . . . . ?
C62 C57 C58 C59 -1.2(5) . . . . ?
C4 C57 C58 C59 178.8(3) . . . . ?
C57 C58 C59 C60 -5.6(5) . . . . ?
C57 C58 C59 C63 172.5(3) . . . . ?
C58 C59 C60 O5 -174.3(3) . . . . ?
C63 C59 C60 O5 7.8(6) . . . . ?
C58 C59 C60 C61 8.4(5) . . . . ?
C63 C59 C60 C61 -169.6(4) . . . . ?
O5 C60 C61 C62 178.3(3) . . . . ?
C59 C60 C61 C62 -4.3(5) . . . . ?
O5 C60 C61 C68 -5.1(5) . . . . ?
C59 C60 C61 C68 172.3(3) . . . . ?
C58 C57 C62 C61 5.7(5) . . . . ?
C4 C57 C62 C61 -174.3(3) . . . . ?
C60 C61 C62 C57 -3.0(5) . . . . ?
C68 C61 C62 C57 -179.7(3) . . . . ?
C58 C59 C63 C66 -152.8(4) . . . . ?
C60 C59 C63 C66 25.2(6) . . . . ?
C58 C59 C63 C65 78.5(5) . . . . ?
C60 C59 C63 C65 -103.5(5) . . . . ?
C58 C59 C63 C64 -37.2(5) . . . . ?
C60 C59 C63 C64 140.7(4) . . . . ?
C59 C60 O5 C67 75.9(5) . . . . ?
C61 C60 O5 C67 -106.7(4) . . . . ?
C62 C61 C68 C69 113.2(4) . . . . ?
C60 C61 C68 C69 -63.4(5) . . . . ?
C62 C61 C68 C71 -9.5(5) . . . . ?
C60 C61 C68 C71 174.0(4) . . . . ?
C62 C61 C68 C70 -127.7(4) . . . . ?
C60 C61 C68 C70 55.8(5) . . . . ?
C77 C72 C73 C74 0.6(9) . . . . ?
C72 C73 C74 C75 -1.6(10) . . . . ?
C73 C74 C75 C76 2.1(10) . . . . ?
C74 C75 C76 C77 -1.6(9) . . . . ?
C73 C72 C77 C76 -0.1(8) . . . . ?
C75 C76 C77 C72 0.6(8) . . . . ?
C83 C78 C79 C80 -3.5(14) . . . . ?
C78 C79 C80 C81 7(2) . . . . ?
C79 C80 C81 C82 -8(2) . . . . ?
C80 C81 C82 C83 5(2) . . . . ?
C81 C82 C83 C78 -0.8(14) . . . . ?
C79 C78 C83 C82 0.2(12) . . . . ?

_refine_diff_density_max         1.110
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.064



# start Validation Reply Form
_vrf_PLAT230_rk033a_a_sq         
;
PROBLEM: Hirshfeld Test Diff for    O4       --C52      .       21.0 s.u.  
RESPONSE: ISOR and SIMU restraints were applied to all atoms due to
low quality of the crystals. Although several atoms were not ideally
shaped, this does not indicate incorrect atom-type assignments.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
