# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1891035'
loop_
_audit_author_name
_audit_author_address
'Maciej Kubicki'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2019-01-15 deposited with the CCDC.	2022-11-10 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         'C58 H64 O16 Si12'
_chemical_formula_sum            'C58 H64 O16 Si12'
_chemical_formula_weight         1354.17

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                   13.5310(9)
_cell_length_b                   14.1236(9)
_cell_length_c                   19.7262(12)
_cell_angle_alpha                91.086(5)
_cell_angle_beta                 101.240(6)
_cell_angle_gamma                113.236(6)
_cell_volume                     3378.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    5949
_cell_measurement_theta_min      3.3510
_cell_measurement_theta_max      26.8760

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.293
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.70454
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.2413
_diffrn_reflns_number            22904
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.157
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             11804
_reflns_number_gt                8560
_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       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies (2011))'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercur (MacRae, 2007)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.0579P)²+14.5618P] 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         11804
_refine_ls_number_parameters     781
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0807
_refine_ls_wR_factor_ref         0.1951
_refine_ls_wR_factor_gt          0.1815
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.1342(3) 0.4479(3) 0.67732(17) 0.0312(8) Uani 1 1 d . . . . .
O2 O 0.4284(3) 0.3595(3) 0.64810(18) 0.0338(8) Uani 1 1 d . . . . .
O3 O 0.2974(3) 0.2225(3) 0.71762(18) 0.0363(8) Uani 1 1 d . . . . .
O4 O 0.6196(3) 0.5205(3) 0.66957(19) 0.0365(8) Uani 1 1 d . . . . .
O5 O 0.4535(3) 0.6254(3) 0.72663(18) 0.0359(8) Uani 1 1 d . . . . .
O6 O 0.5044(3) 0.6194(3) 0.60479(18) 0.0358(8) Uani 1 1 d . . . . .
O7 O 0.5609(3) 0.4097(3) 0.77226(18) 0.0357(8) Uani 1 1 d . . . . .
O8 O 0.2979(3) 0.5301(2) 0.61346(18) 0.0342(8) Uani 1 1 d . . . . .
O9 O 0.2209(3) 0.3301(2) 0.63251(18) 0.0337(8) Uani 1 1 d . . . . .
O10 O 0.2858(3) 0.5592(3) 0.78762(18) 0.0347(8) Uani 1 1 d . . . . .
O11 O 0.1610(3) 0.3648(3) 0.79366(18) 0.0377(9) Uani 1 1 d . . . . .
O12 O 0.4129(3) 0.3067(2) 0.84339(18) 0.0364(8) Uani 1 1 d . . . . .
O13 O 0.4466(3) 0.4980(3) 0.82371(18) 0.0371(9) Uani 1 1 d . . . . .
O14 O 0.1947(3) 0.1986(3) 0.82001(19) 0.0389(9) Uani 1 1 d . . . . .
O15 O 0.7159(3) 0.7185(3) 0.6552(2) 0.0569(12) Uani 1 1 d . . . . .
O16 O 0.0370(3) 0.2297(3) 0.8628(2) 0.0463(10) Uani 1 1 d . . . . .
Si1 Si 0.30495(12) 0.27346(10) 0.64498(7) 0.0301(3) Uani 1 1 d . . . . .
C11 C 0.2651(4) 0.1678(4) 0.5754(3) 0.0362(12) Uani 1 1 d . . . . .
C12 C 0.1659(5) 0.0804(4) 0.5690(3) 0.0461(14) Uani 1 1 d . . . . .
H12 H 0.1206 0.0766 0.6010 0.055 Uiso 1 1 calc R U . . .
C13 C 0.1323(5) -0.0004(5) 0.5175(3) 0.0528(16) Uani 1 1 d . . . . .
H13 H 0.0645 -0.0588 0.5140 0.063 Uiso 1 1 calc R U . . .
C14 C 0.1980(5) 0.0045(5) 0.4713(3) 0.0539(16) Uani 1 1 d . . . . .
H14 H 0.1750 -0.0508 0.4357 0.065 Uiso 1 1 calc R U . . .
C15 C 0.2971(5) 0.0889(5) 0.4763(3) 0.0499(15) Uani 1 1 d . . . . .
H15 H 0.3419 0.0920 0.4441 0.060 Uiso 1 1 calc R U . . .
C16 C 0.3302(5) 0.1686(4) 0.5284(3) 0.0409(13) Uani 1 1 d . . . . .
H16 H 0.3992 0.2256 0.5324 0.049 Uiso 1 1 calc R U . . .
Si2 Si 0.41784(12) 0.59453(10) 0.79944(7) 0.0308(3) Uani 1 1 d . . . . .
C21 C 0.4900(5) 0.7053(4) 0.8667(3) 0.0369(12) Uani 1 1 d . . . . .
C22 C 0.5772(5) 0.7949(5) 0.8580(3) 0.0583(18) Uani 1 1 d . . . . .
H22 H 0.5970 0.8023 0.8141 0.070 Uiso 1 1 calc R U . . .
C23 C 0.6359(6) 0.8738(5) 0.9116(4) 0.072(2) Uani 1 1 d . . . . .
H23 H 0.6958 0.9338 0.9045 0.087 Uiso 1 1 calc R U . . .
C24 C 0.6073(6) 0.8652(5) 0.9751(4) 0.068(2) Uani 1 1 d . . . . .
H24 H 0.6480 0.9191 1.0119 0.081 Uiso 1 1 calc R U . . .
C25 C 0.5209(6) 0.7796(5) 0.9851(3) 0.0543(17) Uani 1 1 d . . . . .
H25 H 0.5008 0.7735 1.0289 0.065 Uiso 1 1 calc R U . . .
C26 C 0.4625(5) 0.7015(4) 0.9312(3) 0.0414(13) Uani 1 1 d . . . . .
H26 H 0.4012 0.6430 0.9385 0.050 Uiso 1 1 calc R U . . .
Si3 Si 0.41353(12) 0.62760(10) 0.64403(7) 0.0304(3) Uani 1 1 d . . . . .
C31 C 0.3984(4) 0.7504(4) 0.6293(3) 0.0318(11) Uani 1 1 d . . . . .
C32 C 0.3718(5) 0.8021(4) 0.6804(3) 0.0426(14) Uani 1 1 d . . . . .
H32 H 0.3614 0.7732 0.7229 0.051 Uiso 1 1 calc R U . . .
C33 C 0.3607(6) 0.8939(5) 0.6692(3) 0.0550(17) Uani 1 1 d . . . . .
H33 H 0.3432 0.9278 0.7043 0.066 Uiso 1 1 calc R U . . .
C34 C 0.3746(5) 0.9368(4) 0.6078(4) 0.0521(16) Uani 1 1 d . . . . .
H34 H 0.3664 0.9999 0.6006 0.063 Uiso 1 1 calc R U . . .
C35 C 0.4005(5) 0.8883(4) 0.5566(3) 0.0503(16) Uani 1 1 d . . . . .
H35 H 0.4109 0.9182 0.5144 0.060 Uiso 1 1 calc R U . . .
C36 C 0.4114(4) 0.7952(4) 0.5674(3) 0.0402(13) Uani 1 1 d . . . . .
H36 H 0.4279 0.7615 0.5318 0.048 Uiso 1 1 calc R U . . .
Si4 Si 0.18901(11) 0.42766(10) 0.61514(7) 0.0298(3) Uani 1 1 d . . . . .
C41 C 0.0885(4) 0.3969(4) 0.5313(3) 0.0339(12) Uani 1 1 d . . . . .
C42 C -0.0076(5) 0.3049(4) 0.5171(3) 0.0413(13) Uani 1 1 d . . . . .
H42 H -0.0211 0.2575 0.5512 0.050 Uiso 1 1 calc R U . . .
C43 C -0.0830(5) 0.2820(5) 0.4541(3) 0.0491(15) Uani 1 1 d . . . . .
H43 H -0.1474 0.2192 0.4453 0.059 Uiso 1 1 calc R U . . .
C44 C -0.0653(5) 0.3497(5) 0.4041(3) 0.0455(14) Uani 1 1 d . . . . .
H44 H -0.1179 0.3341 0.3613 0.055 Uiso 1 1 calc R U . . .
C45 C 0.0299(5) 0.4412(5) 0.4164(3) 0.0441(14) Uani 1 1 d . . . . .
H45 H 0.0436 0.4872 0.3814 0.053 Uiso 1 1 calc R U . . .
C46 C 0.1045(5) 0.4649(4) 0.4797(3) 0.0376(12) Uani 1 1 d . . . . .
H46 H 0.1679 0.5286 0.4883 0.045 Uiso 1 1 calc R U . . .
Si5 Si 0.16340(12) 0.46942(10) 0.76111(7) 0.0306(3) Uani 1 1 d . . . . .
C51 C 0.0653(4) 0.5108(4) 0.7912(3) 0.0346(12) Uani 1 1 d . . . . .
C52 C 0.1019(6) 0.6027(5) 0.8345(4) 0.0596(19) Uani 1 1 d . . . . .
H52 H 0.1778 0.6481 0.8436 0.072 Uiso 1 1 calc R U . . .
C53 C 0.0304(6) 0.6302(5) 0.8648(4) 0.071(2) Uani 1 1 d . . . . .
H53 H 0.0572 0.6932 0.8941 0.085 Uiso 1 1 calc R U . . .
C54 C -0.0805(6) 0.5634(5) 0.8511(4) 0.0571(17) Uani 1 1 d . . . . .
H54 H -0.1300 0.5805 0.8717 0.069 Uiso 1 1 calc R U . . .
C55 C -0.1193(6) 0.4732(6) 0.8081(4) 0.070(2) Uani 1 1 d . . . . .
H55 H -0.1956 0.4286 0.7980 0.084 Uiso 1 1 calc R U . . .
C56 C -0.0463(5) 0.4477(5) 0.7797(4) 0.0627(19) Uani 1 1 d . . . . .
H56 H -0.0738 0.3841 0.7509 0.075 Uiso 1 1 calc R U . . .
Si6 Si 0.62216(12) 0.61015(11) 0.61830(8) 0.0353(4) Uani 1 1 d . . . . .
C61 C 0.6494(6) 0.5768(5) 0.5360(3) 0.0527(16) Uani 1 1 d . . . . .
H61A H 0.6267 0.6161 0.5003 0.079 Uiso 1 1 calc R U . . .
H61B H 0.6076 0.5025 0.5217 0.079 Uiso 1 1 calc R U . . .
H61C H 0.7283 0.5941 0.5417 0.079 Uiso 1 1 calc R U . . .
Si7 Si 0.55630(12) 0.40572(11) 0.69003(7) 0.0313(3) Uani 1 1 d . . . . .
C71 C 0.6219(4) 0.3211(4) 0.6683(3) 0.0369(12) Uani 1 1 d . . . . .
C72 C 0.5845(5) 0.2189(5) 0.6872(4) 0.0574(18) Uani 1 1 d . . . . .
H72 H 0.5259 0.1951 0.7110 0.069 Uiso 1 1 calc R U . . .
C73 C 0.6322(6) 0.1528(5) 0.6716(5) 0.072(2) Uani 1 1 d . . . . .
H73 H 0.6072 0.0848 0.6856 0.087 Uiso 1 1 calc R U . . .
C74 C 0.7150(6) 0.1850(6) 0.6362(4) 0.065(2) Uani 1 1 d . . . . .
H74 H 0.7469 0.1393 0.6251 0.078 Uiso 1 1 calc R U . . .
C75 C 0.7521(6) 0.2842(6) 0.6164(4) 0.0626(19) Uani 1 1 d . . . . .
H75 H 0.8095 0.3066 0.5916 0.075 Uiso 1 1 calc R U . . .
C76 C 0.7061(5) 0.3509(5) 0.6326(3) 0.0522(16) Uani 1 1 d . . . . .
H76 H 0.7329 0.4190 0.6189 0.063 Uiso 1 1 calc R U . . .
Si8 Si 0.50616(12) 0.41970(10) 0.83698(7) 0.0315(3) Uani 1 1 d . . . . .
C81 C 0.6162(4) 0.4621(4) 0.9168(3) 0.0349(12) Uani 1 1 d . . . . .
C82 C 0.6286(5) 0.5402(4) 0.9663(3) 0.0425(13) Uani 1 1 d . . . . .
H82 H 0.5772 0.5714 0.9596 0.051 Uiso 1 1 calc R U . . .
C83 C 0.7140(6) 0.5736(5) 1.0251(3) 0.0529(16) Uani 1 1 d . . . . .
H83 H 0.7212 0.6272 1.0580 0.063 Uiso 1 1 calc R U . . .
C84 C 0.7884(5) 0.5280(5) 1.0351(3) 0.0501(16) Uani 1 1 d . . . . .
H84 H 0.8474 0.5508 1.0750 0.060 Uiso 1 1 calc R U . . .
C85 C 0.7779(5) 0.4498(5) 0.9880(3) 0.0483(15) Uani 1 1 d . . . . .
H85 H 0.8289 0.4182 0.9955 0.058 Uiso 1 1 calc R U . . .
C86 C 0.6919(5) 0.4172(4) 0.9291(3) 0.0418(13) Uani 1 1 d . . . . .
H86 H 0.6849 0.3631 0.8967 0.050 Uiso 1 1 calc R U . . .
Si9 Si 0.30785(12) 0.20835(10) 0.79935(8) 0.0335(3) Uani 1 1 d . . . . .
C91 C 0.3292(5) 0.0902(4) 0.8207(3) 0.0398(13) Uani 1 1 d . . . . .
C92 C 0.2401(6) -0.0038(4) 0.8201(4) 0.0587(18) Uani 1 1 d . . . . .
H92 H 0.1672 -0.0075 0.8073 0.070 Uiso 1 1 calc R U . . .
C93 C 0.2565(7) -0.0925(5) 0.8382(5) 0.078(2) Uani 1 1 d . . . . .
H93 H 0.1950 -0.1561 0.8371 0.093 Uiso 1 1 calc R U . . .
C94 C 0.3607(8) -0.0877(5) 0.8575(4) 0.071(2) Uani 1 1 d . . . . .
H94 H 0.3716 -0.1479 0.8705 0.085 Uiso 1 1 calc R U . . .
C95 C 0.4498(6) 0.0029(5) 0.8582(4) 0.0616(18) Uani 1 1 d . . . . .
H95 H 0.5224 0.0058 0.8712 0.074 Uiso 1 1 calc R U . . .
C96 C 0.4331(5) 0.0905(5) 0.8400(3) 0.0476(15) Uani 1 1 d . . . . .
H96 H 0.4955 0.1533 0.8407 0.057 Uiso 1 1 calc R U . . .
Si10 Si 0.09942(12) 0.24251(11) 0.79986(8) 0.0359(4) Uani 1 1 d . . . . .
C101 C 0.0037(5) 0.1742(4) 0.7179(3) 0.0501(15) Uani 1 1 d . . . . .
H10A H -0.0289 0.0997 0.7220 0.075 Uiso 1 1 calc R U . . .
H10B H 0.0437 0.1869 0.6802 0.075 Uiso 1 1 calc R U . . .
H10C H -0.0549 0.1995 0.7075 0.075 Uiso 1 1 calc R U . . .
Si11 Si 0.7942(2) 0.80622(15) 0.71549(12) 0.0759(7) Uani 1 1 d . . . . .
C111 C 0.7860(14) 0.7390(9) 0.7983(5) 0.182(7) Uani 1 1 d . . . . .
H11A H 0.7098 0.6899 0.7958 0.274 Uiso 1 1 calc R U . . .
H11B H 0.8099 0.7908 0.8385 0.274 Uiso 1 1 calc R U . . .
H11C H 0.8342 0.7016 0.8033 0.274 Uiso 1 1 calc R U . . .
C112 C 0.7330(8) 0.9086(5) 0.7177(4) 0.081(3) Uani 1 1 d . . . . .
H11D H 0.7565 0.9566 0.6830 0.121 Uiso 1 1 calc R U . . .
H11E H 0.7591 0.9472 0.7640 0.121 Uiso 1 1 calc R U . . .
H11F H 0.6523 0.8739 0.7072 0.121 Uiso 1 1 calc R U . . .
C113 C 0.9303(9) 0.8614(8) 0.7089(9) 0.149(6) Uani 1 1 d . . . . .
H113 H 0.9828 0.9076 0.7470 0.179 Uiso 1 1 calc R U . . .
C114 C 0.9643(12) 0.8447(8) 0.6576(7) 0.159(7) Uani 1 1 d . . . . .
H11G H 0.9140 0.7988 0.6187 0.191 Uiso 1 1 calc R U . . .
H11H H 1.0405 0.8777 0.6575 0.191 Uiso 1 1 calc R U . . .
Si12 Si -0.03005(17) 0.15988(14) 0.91632(11) 0.0590(5) Uani 1 1 d . . . . .
C121 C 0.0417(10) 0.2181(7) 1.0061(4) 0.118(4) Uani 1 1 d . . . . .
H12A H 0.1170 0.2217 1.0150 0.177 Uiso 1 1 calc R U . . .
H12B H 0.0020 0.1755 1.0387 0.177 Uiso 1 1 calc R U . . .
H12C H 0.0443 0.2882 1.0122 0.177 Uiso 1 1 calc R U . . .
C122 C -0.0342(7) 0.0277(5) 0.9047(4) 0.071(2) Uani 1 1 d . . . . .
H12D H -0.0697 -0.0024 0.8565 0.106 Uiso 1 1 calc R U . . .
H12E H -0.0762 -0.0158 0.9361 0.106 Uiso 1 1 calc R U . . .
H12F H 0.0412 0.0313 0.9154 0.106 Uiso 1 1 calc R U . . .
C123 C -0.1648(9) 0.1558(8) 0.9018(8) 0.156(6) Uani 1 1 d D . . . .
H123 H -0.2034 0.1218 0.9357 0.187 Uiso 1 1 calc R U . . .
C124 C -0.2237(13) 0.1880(11) 0.8559(11) 0.314(17) Uani 1 1 d D . . . .
H12G H -0.1938 0.2233 0.8193 0.377 Uiso 1 1 calc R U . . .
H12H H -0.2967 0.1764 0.8589 0.377 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
O1 Si5 1.616(4) . ?
O1 Si4 1.626(3) . ?
O2 Si1 1.620(4) . ?
O2 Si7 1.624(4) . ?
O3 Si9 1.614(4) . ?
O3 Si1 1.619(4) . ?
O4 Si7 1.609(3) . ?
O4 Si6 1.629(4) . ?
O5 Si2 1.617(4) . ?
O5 Si3 1.619(4) . ?
O6 Si3 1.614(4) . ?
O6 Si6 1.621(4) . ?
O7 Si7 1.610(4) . ?
O7 Si8 1.626(4) . ?
O8 Si4 1.613(3) . ?
O8 Si3 1.616(3) . ?
O9 Si1 1.616(4) . ?
O9 Si4 1.622(3) . ?
O10 Si5 1.614(4) . ?
O10 Si2 1.621(4) . ?
O11 Si10 1.613(4) . ?
O11 Si5 1.614(4) . ?
O12 Si9 1.619(4) . ?
O12 Si8 1.624(3) . ?
O13 Si8 1.604(4) . ?
O13 Si2 1.616(4) . ?
O14 Si9 1.616(4) . ?
O14 Si10 1.626(4) . ?
O15 Si11 1.578(4) . ?
O15 Si6 1.595(4) . ?
O16 Si10 1.607(4) . ?
O16 Si12 1.618(4) . ?
Si1 C11 1.844(5) . ?
C11 C16 1.395(8) . ?
C11 C12 1.401(8) . ?
C12 C13 1.381(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
Si2 C21 1.836(5) . ?
C21 C22 1.390(8) . ?
C21 C26 1.390(7) . ?
C22 C23 1.385(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.362(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
Si3 C31 1.847(5) . ?
C31 C36 1.395(7) . ?
C31 C32 1.413(7) . ?
C32 C33 1.380(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.395(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
Si4 C41 1.845(5) . ?
C41 C46 1.401(7) . ?
C41 C42 1.403(7) . ?
C42 C43 1.387(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.374(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.393(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(8) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
Si5 C51 1.835(5) . ?
C51 C56 1.387(8) . ?
C51 C52 1.393(8) . ?
C52 C53 1.399(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.390(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.369(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.381(9) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
Si6 C61 1.827(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
Si7 C71 1.834(5) . ?
C71 C76 1.385(8) . ?
C71 C72 1.413(8) . ?
C72 C73 1.387(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.365(10) . ?
C73 H73 0.9500 . ?
C74 C75 1.382(10) . ?
C74 H74 0.9500 . ?
C75 C76 1.380(8) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
Si8 C81 1.844(5) . ?
C81 C86 1.390(8) . ?
C81 C82 1.396(7) . ?
C82 C83 1.390(8) . ?
C82 H82 0.9500 . ?
C83 C84 1.381(9) . ?
C83 H83 0.9500 . ?
C84 C85 1.374(9) . ?
C84 H84 0.9500 . ?
C85 C86 1.395(8) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
Si9 C91 1.845(5) . ?
C91 C96 1.381(8) . ?
C91 C92 1.395(8) . ?
C92 C93 1.398(9) . ?
C92 H92 0.9500 . ?
C93 C94 1.360(11) . ?
C93 H93 0.9500 . ?
C94 C95 1.366(10) . ?
C94 H94 0.9500 . ?
C95 C96 1.385(8) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
Si10 C101 1.834(6) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
Si11 C113 1.726(11) . ?
Si11 C111 1.905(11) . ?
Si11 C112 1.933(8) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 C114 1.245(15) . ?
C113 H113 0.9500 . ?
C114 H11G 0.9500 . ?
C114 H11H 0.9500 . ?
Si12 C123 1.767(11) . ?
Si12 C121 1.843(9) . ?
Si12 C122 1.855(7) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 C124 1.297(2) . ?
C123 H123 0.9500 . ?
C124 H12G 0.9500 . ?
C124 H12H 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
Si5 O1 Si4 139.3(2) . . ?
Si1 O2 Si7 145.4(2) . . ?
Si9 O3 Si1 162.5(2) . . ?
Si7 O4 Si6 149.3(3) . . ?
Si2 O5 Si3 147.1(2) . . ?
Si3 O6 Si6 142.7(2) . . ?
Si7 O7 Si8 149.6(2) . . ?
Si4 O8 Si3 157.4(2) . . ?
Si1 O9 Si4 153.6(2) . . ?
Si5 O10 Si2 148.3(2) . . ?
Si10 O11 Si5 151.1(3) . . ?
Si9 O12 Si8 143.5(2) . . ?
Si8 O13 Si2 162.5(3) . . ?
Si9 O14 Si10 139.9(2) . . ?
Si11 O15 Si6 158.9(3) . . ?
Si10 O16 Si12 151.4(3) . . ?
O9 Si1 O3 108.16(19) . . ?
O9 Si1 O2 108.38(18) . . ?
O3 Si1 O2 110.80(19) . . ?
O9 Si1 C11 110.8(2) . . ?
O3 Si1 C11 107.7(2) . . ?
O2 Si1 C11 111.0(2) . . ?
C16 C11 C12 117.0(5) . . ?
C16 C11 Si1 123.3(4) . . ?
C12 C11 Si1 119.7(4) . . ?
C13 C12 C11 121.8(6) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C14 C13 C12 119.4(6) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 120.7(6) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 119.3(6) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C11 121.9(5) . . ?
C15 C16 H16 119.1 . . ?
C11 C16 H16 119.1 . . ?
O13 Si2 O5 109.7(2) . . ?
O13 Si2 O10 108.45(19) . . ?
O5 Si2 O10 108.53(19) . . ?
O13 Si2 C21 109.8(2) . . ?
O5 Si2 C21 110.5(2) . . ?
O10 Si2 C21 109.9(2) . . ?
C22 C21 C26 116.1(5) . . ?
C22 C21 Si2 123.0(5) . . ?
C26 C21 Si2 120.8(4) . . ?
C23 C22 C21 121.7(6) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 120.0(6) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.0(6) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 119.5(6) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C21 122.6(6) . . ?
C25 C26 H26 118.7 . . ?
C21 C26 H26 118.7 . . ?
O6 Si3 O8 108.21(19) . . ?
O6 Si3 O5 109.18(19) . . ?
O8 Si3 O5 110.33(19) . . ?
O6 Si3 C31 109.9(2) . . ?
O8 Si3 C31 110.3(2) . . ?
O5 Si3 C31 108.9(2) . . ?
C36 C31 C32 117.5(5) . . ?
C36 C31 Si3 121.6(4) . . ?
C32 C31 Si3 120.9(4) . . ?
C33 C32 C31 120.8(6) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 120.6(6) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.1(6) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C36 119.6(6) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C31 121.4(5) . . ?
C35 C36 H36 119.3 . . ?
C31 C36 H36 119.3 . . ?
O8 Si4 O9 110.58(19) . . ?
O8 Si4 O1 108.99(19) . . ?
O9 Si4 O1 106.92(18) . . ?
O8 Si4 C41 110.4(2) . . ?
O9 Si4 C41 110.2(2) . . ?
O1 Si4 C41 109.7(2) . . ?
C46 C41 C42 117.5(5) . . ?
C46 C41 Si4 121.4(4) . . ?
C42 C41 Si4 121.1(4) . . ?
C43 C42 C41 121.0(5) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C42 120.5(6) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 119.9(5) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 119.7(5) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C41 121.4(5) . . ?
C45 C46 H46 119.3 . . ?
C41 C46 H46 119.3 . . ?
O10 Si5 O11 108.25(19) . . ?
O10 Si5 O1 110.01(19) . . ?
O11 Si5 O1 108.70(19) . . ?
O10 Si5 C51 108.5(2) . . ?
O11 Si5 C51 110.3(2) . . ?
O1 Si5 C51 111.0(2) . . ?
C56 C51 C52 116.4(5) . . ?
C56 C51 Si5 122.3(4) . . ?
C52 C51 Si5 120.9(4) . . ?
C51 C52 C53 122.1(6) . . ?
C51 C52 H52 119.0 . . ?
C53 C52 H52 119.0 . . ?
C54 C53 C52 118.6(7) . . ?
C54 C53 H53 120.7 . . ?
C52 C53 H53 120.7 . . ?
C55 C54 C53 120.7(6) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C54 C55 C56 119.2(6) . . ?
C54 C55 H55 120.4 . . ?
C56 C55 H55 120.4 . . ?
C55 C56 C51 123.0(6) . . ?
C55 C56 H56 118.5 . . ?
C51 C56 H56 118.5 . . ?
O15 Si6 O6 108.5(2) . . ?
O15 Si6 O4 109.0(2) . . ?
O6 Si6 O4 109.25(19) . . ?
O15 Si6 C61 110.4(3) . . ?
O6 Si6 C61 110.0(3) . . ?
O4 Si6 C61 109.6(2) . . ?
Si6 C61 H61A 109.5 . . ?
Si6 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
Si6 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O4 Si7 O7 110.0(2) . . ?
O4 Si7 O2 109.16(19) . . ?
O7 Si7 O2 109.04(19) . . ?
O4 Si7 C71 110.3(2) . . ?
O7 Si7 C71 108.5(2) . . ?
O2 Si7 C71 109.9(2) . . ?
C76 C71 C72 117.0(5) . . ?
C76 C71 Si7 123.6(4) . . ?
C72 C71 Si7 119.4(4) . . ?
C73 C72 C71 120.9(6) . . ?
C73 C72 H72 119.5 . . ?
C71 C72 H72 119.5 . . ?
C74 C73 C72 120.3(7) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C73 C74 C75 119.8(6) . . ?
C73 C74 H74 120.1 . . ?
C75 C74 H74 120.1 . . ?
C76 C75 C74 120.2(7) . . ?
C76 C75 H75 119.9 . . ?
C74 C75 H75 119.9 . . ?
C75 C76 C71 121.7(6) . . ?
C75 C76 H76 119.2 . . ?
C71 C76 H76 119.2 . . ?
O13 Si8 O12 107.7(2) . . ?
O13 Si8 O7 110.76(19) . . ?
O12 Si8 O7 108.69(19) . . ?
O13 Si8 C81 112.2(2) . . ?
O12 Si8 C81 109.6(2) . . ?
O7 Si8 C81 107.9(2) . . ?
C86 C81 C82 117.3(5) . . ?
C86 C81 Si8 120.2(4) . . ?
C82 C81 Si8 122.5(4) . . ?
C83 C82 C81 121.8(6) . . ?
C83 C82 H82 119.1 . . ?
C81 C82 H82 119.1 . . ?
C84 C83 C82 119.2(6) . . ?
C84 C83 H83 120.4 . . ?
C82 C83 H83 120.4 . . ?
C85 C84 C83 120.7(6) . . ?
C85 C84 H84 119.7 . . ?
C83 C84 H84 119.7 . . ?
C84 C85 C86 119.6(6) . . ?
C84 C85 H85 120.2 . . ?
C86 C85 H85 120.2 . . ?
C81 C86 C85 121.5(5) . . ?
C81 C86 H86 119.3 . . ?
C85 C86 H86 119.3 . . ?
O3 Si9 O14 108.6(2) . . ?
O3 Si9 O12 108.98(19) . . ?
O14 Si9 O12 111.5(2) . . ?
O3 Si9 C91 112.0(2) . . ?
O14 Si9 C91 107.9(2) . . ?
O12 Si9 C91 107.8(2) . . ?
C96 C91 C92 116.7(5) . . ?
C96 C91 Si9 122.2(4) . . ?
C92 C91 Si9 121.1(5) . . ?
C91 C92 C93 121.0(7) . . ?
C91 C92 H92 119.5 . . ?
C93 C92 H92 119.5 . . ?
C94 C93 C92 119.9(7) . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C93 C94 C95 120.6(7) . . ?
C93 C94 H94 119.7 . . ?
C95 C94 H94 119.7 . . ?
C94 C95 C96 119.3(7) . . ?
C94 C95 H95 120.3 . . ?
C96 C95 H95 120.3 . . ?
C91 C96 C95 122.5(6) . . ?
C91 C96 H96 118.8 . . ?
C95 C96 H96 118.8 . . ?
O16 Si10 O11 107.9(2) . . ?
O16 Si10 O14 108.5(2) . . ?
O11 Si10 O14 107.0(2) . . ?
O16 Si10 C101 111.7(3) . . ?
O11 Si10 C101 111.1(2) . . ?
O14 Si10 C101 110.5(3) . . ?
Si10 C101 H10A 109.5 . . ?
Si10 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
Si10 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
O15 Si11 C113 114.3(5) . . ?
O15 Si11 C111 104.9(4) . . ?
C113 Si11 C111 108.6(8) . . ?
O15 Si11 C112 107.5(3) . . ?
C113 Si11 C112 111.7(4) . . ?
C111 Si11 C112 109.6(5) . . ?
Si11 C111 H11A 109.5 . . ?
Si11 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
Si11 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
Si11 C112 H11D 109.5 . . ?
Si11 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
Si11 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C114 C113 Si11 124.4(13) . . ?
C114 C113 H113 117.8 . . ?
Si11 C113 H113 117.8 . . ?
C113 C114 H11G 120.0 . . ?
C113 C114 H11H 120.0 . . ?
H11G C114 H11H 120.0 . . ?
O16 Si12 C123 110.4(5) . . ?
O16 Si12 C121 109.2(3) . . ?
C123 Si12 C121 108.3(6) . . ?
O16 Si12 C122 108.7(3) . . ?
C123 Si12 C122 110.8(4) . . ?
C121 Si12 C122 109.4(4) . . ?
Si12 C121 H12A 109.5 . . ?
Si12 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
Si12 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
Si12 C122 H12D 109.5 . . ?
Si12 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
Si12 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C124 C123 Si12 135.4(13) . . ?
C124 C123 H123 112.3 . . ?
Si12 C123 H123 112.3 . . ?
C123 C124 H12G 120.0 . . ?
C123 C124 H12H 120.0 . . ?
H12G C124 H12H 120.0 . . ?

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
Si4 O9 Si1 O3 129.2(5) . . . . ?
Si4 O9 Si1 O2 9.0(6) . . . . ?
Si4 O9 Si1 C11 -113.0(6) . . . . ?
Si9 O3 Si1 O9 -69.4(9) . . . . ?
Si9 O3 Si1 O2 49.3(9) . . . . ?
Si9 O3 Si1 C11 170.8(8) . . . . ?
Si7 O2 Si1 O9 133.1(4) . . . . ?
Si7 O2 Si1 O3 14.5(5) . . . . ?
Si7 O2 Si1 C11 -105.0(4) . . . . ?
O9 Si1 C11 C16 115.1(5) . . . . ?
O3 Si1 C11 C16 -126.8(4) . . . . ?
O2 Si1 C11 C16 -5.3(5) . . . . ?
O9 Si1 C11 C12 -66.3(5) . . . . ?
O3 Si1 C11 C12 51.8(5) . . . . ?
O2 Si1 C11 C12 173.3(4) . . . . ?
C16 C11 C12 C13 -1.7(9) . . . . ?
Si1 C11 C12 C13 179.6(5) . . . . ?
C11 C12 C13 C14 0.4(10) . . . . ?
C12 C13 C14 C15 0.3(10) . . . . ?
C13 C14 C15 C16 0.3(10) . . . . ?
C14 C15 C16 C11 -1.7(9) . . . . ?
C12 C11 C16 C15 2.3(8) . . . . ?
Si1 C11 C16 C15 -179.1(4) . . . . ?
Si8 O13 Si2 O5 34.8(9) . . . . ?
Si8 O13 Si2 O10 153.1(8) . . . . ?
Si8 O13 Si2 C21 -86.8(9) . . . . ?
Si3 O5 Si2 O13 110.0(4) . . . . ?
Si3 O5 Si2 O10 -8.3(5) . . . . ?
Si3 O5 Si2 C21 -128.8(4) . . . . ?
Si5 O10 Si2 O13 -37.3(5) . . . . ?
Si5 O10 Si2 O5 81.8(5) . . . . ?
Si5 O10 Si2 C21 -157.4(4) . . . . ?
O13 Si2 C21 C22 110.0(5) . . . . ?
O5 Si2 C21 C22 -11.0(6) . . . . ?
O10 Si2 C21 C22 -130.7(5) . . . . ?
O13 Si2 C21 C26 -67.0(5) . . . . ?
O5 Si2 C21 C26 171.9(4) . . . . ?
O10 Si2 C21 C26 52.2(5) . . . . ?
C26 C21 C22 C23 2.5(10) . . . . ?
Si2 C21 C22 C23 -174.7(6) . . . . ?
C21 C22 C23 C24 -0.9(12) . . . . ?
C22 C23 C24 C25 -0.5(12) . . . . ?
C23 C24 C25 C26 0.2(11) . . . . ?
C24 C25 C26 C21 1.6(10) . . . . ?
C22 C21 C26 C25 -2.9(9) . . . . ?
Si2 C21 C26 C25 174.4(5) . . . . ?
Si6 O6 Si3 O8 -120.4(4) . . . . ?
Si6 O6 Si3 O5 -0.3(4) . . . . ?
Si6 O6 Si3 C31 119.1(4) . . . . ?
Si4 O8 Si3 O6 124.2(6) . . . . ?
Si4 O8 Si3 O5 4.8(7) . . . . ?
Si4 O8 Si3 C31 -115.5(6) . . . . ?
Si2 O5 Si3 O6 -150.5(4) . . . . ?
Si2 O5 Si3 O8 -31.7(5) . . . . ?
Si2 O5 Si3 C31 89.5(5) . . . . ?
O6 Si3 C31 C36 32.7(5) . . . . ?
O8 Si3 C31 C36 -86.5(5) . . . . ?
O5 Si3 C31 C36 152.3(4) . . . . ?
O6 Si3 C31 C32 -148.1(4) . . . . ?
O8 Si3 C31 C32 92.7(5) . . . . ?
O5 Si3 C31 C32 -28.5(5) . . . . ?
C36 C31 C32 C33 -0.8(8) . . . . ?
Si3 C31 C32 C33 179.9(5) . . . . ?
C31 C32 C33 C34 0.4(10) . . . . ?
C32 C33 C34 C35 -0.3(10) . . . . ?
C33 C34 C35 C36 0.6(9) . . . . ?
C34 C35 C36 C31 -1.1(9) . . . . ?
C32 C31 C36 C35 1.1(8) . . . . ?
Si3 C31 C36 C35 -179.6(4) . . . . ?
Si3 O8 Si4 O9 -71.3(7) . . . . ?
Si3 O8 Si4 O1 45.9(7) . . . . ?
Si3 O8 Si4 C41 166.5(6) . . . . ?
Si1 O9 Si4 O8 -8.0(6) . . . . ?
Si1 O9 Si4 O1 -126.6(5) . . . . ?
Si1 O9 Si4 C41 114.3(6) . . . . ?
Si5 O1 Si4 O8 -64.5(4) . . . . ?
Si5 O1 Si4 O9 55.1(4) . . . . ?
Si5 O1 Si4 C41 174.5(3) . . . . ?
O8 Si4 C41 C46 -7.9(5) . . . . ?
O9 Si4 C41 C46 -130.3(4) . . . . ?
O1 Si4 C41 C46 112.3(4) . . . . ?
O8 Si4 C41 C42 172.8(4) . . . . ?
O9 Si4 C41 C42 50.4(5) . . . . ?
O1 Si4 C41 C42 -67.0(5) . . . . ?
C46 C41 C42 C43 0.6(8) . . . . ?
Si4 C41 C42 C43 179.9(5) . . . . ?
C41 C42 C43 C44 -0.3(9) . . . . ?
C42 C43 C44 C45 1.0(9) . . . . ?
C43 C44 C45 C46 -1.9(9) . . . . ?
C44 C45 C46 C41 2.3(8) . . . . ?
C42 C41 C46 C45 -1.6(8) . . . . ?
Si4 C41 C46 C45 179.1(4) . . . . ?
Si2 O10 Si5 O11 47.7(5) . . . . ?
Si2 O10 Si5 O1 -71.0(5) . . . . ?
Si2 O10 Si5 C51 167.4(4) . . . . ?
Si10 O11 Si5 O10 -173.4(5) . . . . ?
Si10 O11 Si5 O1 -53.9(6) . . . . ?
Si10 O11 Si5 C51 68.0(6) . . . . ?
Si4 O1 Si5 O10 48.1(4) . . . . ?
Si4 O1 Si5 O11 -70.3(4) . . . . ?
Si4 O1 Si5 C51 168.2(3) . . . . ?
O10 Si5 C51 C56 -176.7(5) . . . . ?
O11 Si5 C51 C56 -58.2(6) . . . . ?
O1 Si5 C51 C56 62.3(6) . . . . ?
O10 Si5 C51 C52 -4.7(6) . . . . ?
O11 Si5 C51 C52 113.7(5) . . . . ?
O1 Si5 C51 C52 -125.7(5) . . . . ?
C56 C51 C52 C53 0.1(10) . . . . ?
Si5 C51 C52 C53 -172.4(6) . . . . ?
C51 C52 C53 C54 0.0(11) . . . . ?
C52 C53 C54 C55 -0.8(11) . . . . ?
C53 C54 C55 C56 1.6(12) . . . . ?
C54 C55 C56 C51 -1.6(12) . . . . ?
C52 C51 C56 C55 0.7(11) . . . . ?
Si5 C51 C56 C55 173.1(6) . . . . ?
Si11 O15 Si6 O6 85.5(9) . . . . ?
Si11 O15 Si6 O4 -33.4(10) . . . . ?
Si11 O15 Si6 C61 -153.8(9) . . . . ?
Si3 O6 Si6 O15 -71.4(4) . . . . ?
Si3 O6 Si6 O4 47.4(4) . . . . ?
Si3 O6 Si6 C61 167.7(4) . . . . ?
Si7 O4 Si6 O15 164.1(5) . . . . ?
Si7 O4 Si6 O6 45.6(5) . . . . ?
Si7 O4 Si6 C61 -75.0(6) . . . . ?
Si6 O4 Si7 O7 -133.4(5) . . . . ?
Si6 O4 Si7 O2 -13.8(6) . . . . ?
Si6 O4 Si7 C71 107.1(5) . . . . ?
Si8 O7 Si7 O4 91.5(5) . . . . ?
Si8 O7 Si7 O2 -28.1(5) . . . . ?
Si8 O7 Si7 C71 -147.8(5) . . . . ?
Si1 O2 Si7 O4 -160.9(4) . . . . ?
Si1 O2 Si7 O7 -40.7(5) . . . . ?
Si1 O2 Si7 C71 78.1(5) . . . . ?
O4 Si7 C71 C76 -6.4(6) . . . . ?
O7 Si7 C71 C76 -126.9(5) . . . . ?
O2 Si7 C71 C76 114.0(5) . . . . ?
O4 Si7 C71 C72 174.9(5) . . . . ?
O7 Si7 C71 C72 54.5(5) . . . . ?
O2 Si7 C71 C72 -64.6(5) . . . . ?
C76 C71 C72 C73 1.2(10) . . . . ?
Si7 C71 C72 C73 179.9(6) . . . . ?
C71 C72 C73 C74 -1.4(11) . . . . ?
C72 C73 C74 C75 0.6(11) . . . . ?
C73 C74 C75 C76 0.2(11) . . . . ?
C74 C75 C76 C71 -0.3(11) . . . . ?
C72 C71 C76 C75 -0.4(9) . . . . ?
Si7 C71 C76 C75 -179.0(5) . . . . ?
Si2 O13 Si8 O12 -154.2(8) . . . . ?
Si2 O13 Si8 O7 -35.5(9) . . . . ?
Si2 O13 Si8 C81 85.1(9) . . . . ?
Si9 O12 Si8 O13 72.1(5) . . . . ?
Si9 O12 Si8 O7 -47.9(5) . . . . ?
Si9 O12 Si8 C81 -165.6(4) . . . . ?
Si7 O7 Si8 O13 -36.0(5) . . . . ?
Si7 O7 Si8 O12 82.1(5) . . . . ?
Si7 O7 Si8 C81 -159.1(5) . . . . ?
O13 Si8 C81 C86 -166.3(4) . . . . ?
O12 Si8 C81 C86 74.1(5) . . . . ?
O7 Si8 C81 C86 -44.1(5) . . . . ?
O13 Si8 C81 C82 12.7(5) . . . . ?
O12 Si8 C81 C82 -106.9(5) . . . . ?
O7 Si8 C81 C82 135.0(4) . . . . ?
C86 C81 C82 C83 1.1(8) . . . . ?
Si8 C81 C82 C83 -177.9(5) . . . . ?
C81 C82 C83 C84 -0.4(9) . . . . ?
C82 C83 C84 C85 -0.6(9) . . . . ?
C83 C84 C85 C86 0.7(9) . . . . ?
C82 C81 C86 C85 -1.0(8) . . . . ?
Si8 C81 C86 C85 178.1(4) . . . . ?
C84 C85 C86 C81 0.1(9) . . . . ?
Si1 O3 Si9 O14 93.8(9) . . . . ?
Si1 O3 Si9 O12 -27.8(9) . . . . ?
Si1 O3 Si9 C91 -147.0(8) . . . . ?
Si10 O14 Si9 O3 -34.0(4) . . . . ?
Si10 O14 Si9 O12 86.0(4) . . . . ?
Si10 O14 Si9 C91 -155.7(4) . . . . ?
Si8 O12 Si9 O3 7.6(5) . . . . ?
Si8 O12 Si9 O14 -112.2(4) . . . . ?
Si8 O12 Si9 C91 129.4(4) . . . . ?
O3 Si9 C91 C96 90.8(5) . . . . ?
O14 Si9 C91 C96 -149.7(5) . . . . ?
O12 Si9 C91 C96 -29.1(5) . . . . ?
O3 Si9 C91 C92 -91.3(5) . . . . ?
O14 Si9 C91 C92 28.2(6) . . . . ?
O12 Si9 C91 C92 148.8(5) . . . . ?
C96 C91 C92 C93 -0.1(10) . . . . ?
Si9 C91 C92 C93 -178.1(6) . . . . ?
C91 C92 C93 C94 0.7(12) . . . . ?
C92 C93 C94 C95 -1.0(13) . . . . ?
C93 C94 C95 C96 0.7(11) . . . . ?
C92 C91 C96 C95 -0.2(9) . . . . ?
Si9 C91 C96 C95 177.8(5) . . . . ?
C94 C95 C96 C91 -0.1(10) . . . . ?
Si12 O16 Si10 O11 -169.9(6) . . . . ?
Si12 O16 Si10 O14 -54.3(7) . . . . ?
Si12 O16 Si10 C101 67.7(7) . . . . ?
Si5 O11 Si10 O16 -92.4(5) . . . . ?
Si5 O11 Si10 O14 151.0(5) . . . . ?
Si5 O11 Si10 C101 30.3(6) . . . . ?
Si9 O14 Si10 O16 -159.1(4) . . . . ?
Si9 O14 Si10 O11 -43.0(4) . . . . ?
Si9 O14 Si10 C101 78.1(4) . . . . ?
Si6 O15 Si11 C113 135.1(10) . . . . ?
Si6 O15 Si11 C111 16.3(11) . . . . ?
Si6 O15 Si11 C112 -100.3(9) . . . . ?
O15 Si11 C113 C114 8.6(16) . . . . ?
C111 Si11 C113 C114 125.2(14) . . . . ?
C112 Si11 C113 C114 -113.8(13) . . . . ?
Si10 O16 Si12 C123 -116.5(7) . . . . ?
Si10 O16 Si12 C121 124.6(7) . . . . ?
Si10 O16 Si12 C122 5.3(7) . . . . ?
O16 Si12 C123 C124 6.5(19) . . . . ?
C121 Si12 C123 C124 126.0(17) . . . . ?
C122 Si12 C123 C124 -114.1(17) . . . . ?

_refine_diff_density_max         1.252
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 1972875'
loop_
_audit_author_name
_audit_author_address
'Maciej Kubicki'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2019-12-18 deposited with the CCDC.	2022-11-10 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H52 O14 Si10'
_chemical_formula_weight         1205.85

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   10.58660(10)
_cell_length_b                   18.1559(3)
_cell_length_c                   15.2045(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.6360(10)
_cell_angle_gamma                90
_cell_volume                     2916.56(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    14314
_cell_measurement_theta_min      3.5860
_cell_measurement_theta_max      26.8370

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.289
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.94286
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.916

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.2413
_diffrn_reflns_number            27755
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.198
_diffrn_reflns_theta_max         26.816
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5847
_reflns_number_gt                5529
_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       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies (2011))'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercur (MacRae, 2007)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'


_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)+(0.0419P)²+3.4845P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5847
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0933
_refine_ls_wR_factor_gt          0.0916
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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 0.59577(5) 0.72074(3) 0.56175(3) 0.01974(12) Uani 1 1 d . . . . .
C11A C 0.43990(19) 0.73789(12) 0.60571(13) 0.0276(4) Uani 1 1 d . . . . .
H11A H 0.4010 0.7817 0.5769 0.041 Uiso 0.330(6) 1 d R U P A 1
H11B H 0.4510 0.7474 0.6696 0.041 Uiso 0.330(6) 1 d R U P A 1
H11C H 0.3851 0.6954 0.5950 0.041 Uiso 0.330(6) 1 d R U P A 1
H11D H 0.3752 0.7018 0.5982 0.041 Uiso 0.670(6) 1 d R U P A 2
C12A C 0.4166(3) 0.80159(18) 0.6489(2) 0.0311(9) Uani 0.670(6) 1 d . . P A 2
H12A H 0.4809 0.8379 0.6566 0.037 Uiso 0.670(6) 1 d R U P A 2
H12B H 0.3360 0.8098 0.6712 0.037 Uiso 0.670(6) 1 d R U P A 2
C11B C 0.7042(2) 0.79955(12) 0.57986(14) 0.0320(5) Uani 1 1 d . . . . .
H11E H 0.6653 0.8440 0.5528 0.048 Uiso 0.670(6) 1 d R U P A 2
H11F H 0.7842 0.7895 0.5533 0.048 Uiso 0.670(6) 1 d R U P A 2
H11G H 0.7205 0.8081 0.6434 0.048 Uiso 0.670(6) 1 d R U P A 2
H11H H 0.7865 0.7979 0.5584 0.048 Uiso 0.330(6) 1 d R U P A 1
C12B C 0.6671(10) 0.8564(4) 0.6213(6) 0.053(3) Uani 0.330(6) 1 d . . P A 1
H12C H 0.5848 0.8580 0.6427 0.064 Uiso 0.330(6) 1 d R U P A 1
H12D H 0.7229 0.8971 0.6306 0.064 Uiso 0.330(6) 1 d R U P A 1
Si2 Si 0.65309(4) 0.57192(3) 0.65907(3) 0.01606(11) Uani 1 1 d . . . . .
C21 C 0.71295(16) 0.58201(10) 0.77516(11) 0.0194(4) Uani 1 1 d . . . . .
C22 C 0.6992(3) 0.52473(17) 0.83418(16) 0.0557(8) Uani 1 1 d . . . . .
H22 H 0.6615 0.4799 0.8137 0.067 Uiso 1 1 calc R U . . .
C23 C 0.7394(3) 0.53158(19) 0.92258(16) 0.0615(9) Uani 1 1 d . . . . .
H23 H 0.7294 0.4916 0.9619 0.074 Uiso 1 1 calc R U . . .
C24 C 0.7935(2) 0.59622(15) 0.95317(14) 0.0393(6) Uani 1 1 d . . . . .
H24 H 0.8184 0.6018 1.0140 0.047 Uiso 1 1 calc R U . . .
C25 C 0.8113(3) 0.65230(14) 0.89576(16) 0.0458(6) Uani 1 1 d . . . . .
H25 H 0.8514 0.6964 0.9163 0.055 Uiso 1 1 calc R U . . .
C26 C 0.7710(2) 0.64537(12) 0.80707(14) 0.0346(5) Uani 1 1 d . . . . .
H26 H 0.7838 0.6851 0.7679 0.042 Uiso 1 1 calc R U . . .
Si3 Si 0.36816(4) 0.51616(3) 0.62673(3) 0.01473(11) Uani 1 1 d . . . . .
C31 C 0.26588(18) 0.53002(10) 0.71937(12) 0.0224(4) Uani 1 1 d . . . . .
C32 C 0.3097(2) 0.57172(12) 0.79244(14) 0.0333(5) Uani 1 1 d . . . . .
H32 H 0.3920 0.5928 0.7941 0.040 Uiso 1 1 calc R U . . .
C33 C 0.2334(3) 0.58253(14) 0.86276(17) 0.0505(7) Uani 1 1 d . . . . .
H33 H 0.2643 0.6108 0.9121 0.061 Uiso 1 1 calc R U . . .
C34 C 0.1148(3) 0.55286(15) 0.86140(19) 0.0561(8) Uani 1 1 d . . . . .
H34 H 0.0637 0.5606 0.9097 0.067 Uiso 1 1 calc R U . . .
C35 C 0.0692(2) 0.51177(16) 0.7901(2) 0.0508(7) Uani 1 1 d . . . . .
H35 H -0.0136 0.4916 0.7892 0.061 Uiso 1 1 calc R U . . .
C36 C 0.1444(2) 0.49965(13) 0.71903(16) 0.0350(5) Uani 1 1 d . . . . .
H36 H 0.1129 0.4707 0.6704 0.042 Uiso 1 1 calc R U . . .
Si4 Si 0.27847(4) 0.57125(3) 0.43654(3) 0.01526(11) Uani 1 1 d . . . . .
C41 C 0.12694(16) 0.62129(10) 0.42314(11) 0.0179(3) Uani 1 1 d . . . . .
C42 C 0.11054(19) 0.67986(12) 0.36415(13) 0.0275(4) Uani 1 1 d . . . . .
H42 H 0.1779 0.6937 0.3292 0.033 Uiso 1 1 calc R U . . .
C43 C -0.0038(2) 0.71842(13) 0.35583(14) 0.0355(5) Uani 1 1 d . . . . .
H43 H -0.0133 0.7588 0.3162 0.043 Uiso 1 1 calc R U . . .
C44 C -0.10273(19) 0.69777(13) 0.40511(15) 0.0348(5) Uani 1 1 d . . . . .
H44 H -0.1811 0.7233 0.3982 0.042 Uiso 1 1 calc R U . . .
C45 C -0.08883(18) 0.64039(12) 0.46430(15) 0.0313(5) Uani 1 1 d . . . . .
H45 H -0.1572 0.6265 0.4983 0.038 Uiso 1 1 calc R U . . .
C46 C 0.02587(17) 0.60287(11) 0.47402(13) 0.0233(4) Uani 1 1 d . . . . .
H46 H 0.0357 0.5641 0.5159 0.028 Uiso 1 1 calc R U . . .
Si5 Si 0.53313(4) 0.64271(3) 0.38321(3) 0.01535(11) Uani 1 1 d . . . . .
C51 C 0.55241(16) 0.68018(10) 0.27217(11) 0.0167(3) Uani 1 1 d . . . . .
C52 C 0.5677(2) 0.75519(11) 0.25679(13) 0.0285(4) Uani 1 1 d . . . . .
H52 H 0.5678 0.7887 0.3048 0.034 Uiso 1 1 calc R U . . .
C53 C 0.5829(2) 0.78201(12) 0.17246(14) 0.0360(5) Uani 1 1 d . . . . .
H53 H 0.5930 0.8334 0.1633 0.043 Uiso 1 1 calc R U . . .
C54 C 0.5834(2) 0.73402(12) 0.10194(13) 0.0301(4) Uani 1 1 d . . . . .
H54 H 0.5943 0.7523 0.0444 0.036 Uiso 1 1 calc R U . . .
C55 C 0.56789(19) 0.65935(12) 0.11531(13) 0.0275(4) Uani 1 1 d . . . . .
H55 H 0.5674 0.6263 0.0668 0.033 Uiso 1 1 calc R U . . .
C56 C 0.55312(18) 0.63264(11) 0.19970(12) 0.0229(4) Uani 1 1 d . . . . .
H56 H 0.5433 0.5812 0.2084 0.027 Uiso 1 1 calc R U . . .
O1 O 0.66518(12) 0.64901(7) 0.60813(8) 0.0228(3) Uani 1 1 d . . . . .
O2 O 0.50625(12) 0.54750(7) 0.65722(9) 0.0230(3) Uani 1 1 d . . . . .
O3 O 0.31357(12) 0.56025(7) 0.54058(8) 0.0202(3) Uani 1 1 d . . . . .
O4 O 0.38637(12) 0.61981(7) 0.39307(9) 0.0229(3) Uani 1 1 d . . . . .
O5 O 0.57619(12) 0.70396(7) 0.45600(8) 0.0209(3) Uani 1 1 d . . . . .
O6 O 0.73205(12) 0.50900(7) 0.61039(8) 0.0206(3) Uani 1 1 d . . . . .
O7 O 0.38004(11) 0.43027(7) 0.60001(8) 0.0183(3) Uani 1 1 d . . . . .


_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 1.6333(13) . ?
Si1 O5 1.6366(13) . ?
Si1 C11B 1.844(2) . ?
Si1 C11A 1.846(2) . ?
C11A C12A 1.360(4) . ?
C11A H11A 0.9852 . ?
C11A H11B 0.9861 . ?
C11A H11C 0.9723 . ?
C11A H11D 0.9500 . ?
C12A H12A 0.9500 . ?
C12A H12B 0.9500 . ?
C11B C12B 1.284(8) . ?
C11B H11E 0.9842 . ?
C11B H11F 0.9784 . ?
C11B H11G 0.9823 . ?
C11B H11H 0.9500 . ?
C12B H12C 0.9500 . ?
C12B H12D 0.9500 . ?
Si2 O1 1.6086(14) . ?
Si2 O2 1.6151(13) . ?
Si2 O6 1.6218(13) . ?
Si2 C21 1.8462(18) . ?
C21 C26 1.378(3) . ?
C21 C22 1.387(3) . ?
C22 C23 1.389(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.362(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
Si3 O2 1.6093(13) . ?
Si3 O3 1.6108(13) . ?
Si3 O7 1.6184(13) . ?
Si3 C31 1.8475(18) . ?
C31 C36 1.399(3) . ?
C31 C32 1.399(3) . ?
C32 C33 1.394(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.365(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.400(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
Si4 O3 1.6142(13) . ?
Si4 O4 1.6169(13) . ?
Si4 O6 1.6231(13) 3_666 ?
Si4 C41 1.8436(18) . ?
C41 C42 1.395(3) . ?
C41 C46 1.400(2) . ?
C42 C43 1.397(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.378(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
Si5 O5 1.6142(13) . ?
Si5 O7 1.6236(13) 3_666 ?
Si5 O4 1.6245(13) . ?
Si5 C51 1.8435(17) . ?
C51 C52 1.393(3) . ?
C51 C56 1.400(3) . ?
C52 C53 1.390(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.382(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.382(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.390(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
O6 Si4 1.6231(13) 3_666 ?
O7 Si5 1.6235(13) 3_666 ?

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 O5 107.54(7) . . ?
O1 Si1 C11B 107.19(9) . . ?
O5 Si1 C11B 109.26(8) . . ?
O1 Si1 C11A 111.49(8) . . ?
O5 Si1 C11A 109.07(8) . . ?
C11B Si1 C11A 112.16(10) . . ?
C12A C11A Si1 120.8(2) . . ?
Si1 C11A H11A 109.5 . . ?
Si1 C11A H11B 109.4 . . ?
H11A C11A H11B 108.6 . . ?
Si1 C11A H11C 110.1 . . ?
H11A C11A H11C 109.7 . . ?
H11B C11A H11C 109.6 . . ?
C12A C11A H11D 119.6 . . ?
Si1 C11A H11D 119.6 . . ?
C11A C12A H12A 119.9 . . ?
C11A C12A H12B 120.1 . . ?
H12A C12A H12B 120.0 . . ?
C12B C11B Si1 119.4(4) . . ?
Si1 C11B H11E 109.5 . . ?
Si1 C11B H11F 109.9 . . ?
H11E C11B H11F 109.3 . . ?
Si1 C11B H11G 109.7 . . ?
H11E C11B H11G 108.9 . . ?
H11F C11B H11G 109.4 . . ?
C12B C11B H11H 120.6 . . ?
Si1 C11B H11H 120.0 . . ?
C11B C12B H12C 120.6 . . ?
C11B C12B H12D 119.4 . . ?
H12C C12B H12D 120.0 . . ?
O1 Si2 O2 109.66(7) . . ?
O1 Si2 O6 109.52(7) . . ?
O2 Si2 O6 108.78(7) . . ?
O1 Si2 C21 109.94(8) . . ?
O2 Si2 C21 108.39(7) . . ?
O6 Si2 C21 110.52(8) . . ?
C26 C21 C22 117.44(18) . . ?
C26 C21 Si2 122.54(15) . . ?
C22 C21 Si2 120.02(15) . . ?
C21 C22 C23 121.4(2) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 119.6(2) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.4(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 121.2(2) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
O2 Si3 O3 109.34(7) . . ?
O2 Si3 O7 109.22(7) . . ?
O3 Si3 O7 107.72(7) . . ?
O2 Si3 C31 107.33(8) . . ?
O3 Si3 C31 110.79(8) . . ?
O7 Si3 C31 112.41(8) . . ?
C36 C31 C32 118.34(19) . . ?
C36 C31 Si3 121.78(16) . . ?
C32 C31 Si3 119.88(15) . . ?
C33 C32 C31 120.4(2) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.1(2) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C36 120.3(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 120.2(2) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
O3 Si4 O4 110.08(7) . . ?
O3 Si4 O6 108.96(7) . 3_666 ?
O4 Si4 O6 109.90(7) . 3_666 ?
O3 Si4 C41 108.29(7) . . ?
O4 Si4 C41 108.57(8) . . ?
O6 Si4 C41 111.03(7) 3_666 . ?
C42 C41 C46 117.98(17) . . ?
C42 C41 Si4 121.24(14) . . ?
C46 C41 Si4 120.75(14) . . ?
C41 C42 C43 120.80(19) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C44 C43 C42 119.9(2) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.48(19) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C46 119.70(19) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C41 121.10(19) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 H46 119.5 . . ?
O5 Si5 O7 108.79(7) . 3_666 ?
O5 Si5 O4 110.07(7) . . ?
O7 Si5 O4 108.17(7) 3_666 . ?
O5 Si5 C51 109.31(7) . . ?
O7 Si5 C51 110.53(7) 3_666 . ?
O4 Si5 C51 109.95(7) . . ?
C52 C51 C56 117.65(17) . . ?
C52 C51 Si5 122.37(14) . . ?
C56 C51 Si5 119.97(14) . . ?
C53 C52 C51 121.24(19) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C54 C53 C52 120.07(19) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 119.88(18) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C54 C55 C56 119.96(19) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 121.20(18) . . ?
C55 C56 H56 119.4 . . ?
C51 C56 H56 119.4 . . ?
Si2 O1 Si1 148.68(9) . . ?
Si3 O2 Si2 163.31(9) . . ?
Si3 O3 Si4 155.07(9) . . ?
Si4 O4 Si5 151.87(9) . . ?
Si5 O5 Si1 144.53(9) . . ?
Si2 O6 Si4 144.10(9) . 3_666 ?
Si3 O7 Si5 143.05(8) . 3_666 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Si1 C11A C12A 117.8(2) . . . . ?
O5 Si1 C11A C12A -123.6(2) . . . . ?
C11B Si1 C11A C12A -2.4(2) . . . . ?
O1 Si1 C11B C12B -120.9(5) . . . . ?
O5 Si1 C11B C12B 122.8(5) . . . . ?
C11A Si1 C11B C12B 1.8(5) . . . . ?
O1 Si2 C21 C26 -6.4(2) . . . . ?
O2 Si2 C21 C26 -126.25(17) . . . . ?
O6 Si2 C21 C26 114.62(18) . . . . ?
O1 Si2 C21 C22 173.0(2) . . . . ?
O2 Si2 C21 C22 53.1(2) . . . . ?
O6 Si2 C21 C22 -66.0(2) . . . . ?
C26 C21 C22 C23 1.6(4) . . . . ?
Si2 C21 C22 C23 -177.8(3) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C22 C23 C24 C25 -2.2(5) . . . . ?
C23 C24 C25 C26 2.2(4) . . . . ?
C22 C21 C26 C25 -1.7(4) . . . . ?
Si2 C21 C26 C25 177.75(19) . . . . ?
C24 C25 C26 C21 -0.2(4) . . . . ?
O2 Si3 C31 C36 -171.04(16) . . . . ?
O3 Si3 C31 C36 69.66(18) . . . . ?
O7 Si3 C31 C36 -50.92(18) . . . . ?
O2 Si3 C31 C32 8.81(18) . . . . ?
O3 Si3 C31 C32 -110.50(16) . . . . ?
O7 Si3 C31 C32 128.93(15) . . . . ?
C36 C31 C32 C33 -0.1(3) . . . . ?
Si3 C31 C32 C33 -179.97(17) . . . . ?
C31 C32 C33 C34 -0.2(4) . . . . ?
C32 C33 C34 C35 0.0(4) . . . . ?
C33 C34 C35 C36 0.5(4) . . . . ?
C32 C31 C36 C35 0.6(3) . . . . ?
Si3 C31 C36 C35 -179.52(17) . . . . ?
C34 C35 C36 C31 -0.9(4) . . . . ?
O3 Si4 C41 C42 134.92(15) . . . . ?
O4 Si4 C41 C42 15.41(18) . . . . ?
O6 Si4 C41 C42 -105.50(16) 3_666 . . . ?
O3 Si4 C41 C46 -43.17(17) . . . . ?
O4 Si4 C41 C46 -162.68(14) . . . . ?
O6 Si4 C41 C46 76.40(16) 3_666 . . . ?
C46 C41 C42 C43 -0.5(3) . . . . ?
Si4 C41 C42 C43 -178.65(17) . . . . ?
C41 C42 C43 C44 -1.2(3) . . . . ?
C42 C43 C44 C45 1.6(3) . . . . ?
C43 C44 C45 C46 -0.3(3) . . . . ?
C44 C45 C46 C41 -1.5(3) . . . . ?
C42 C41 C46 C45 1.8(3) . . . . ?
Si4 C41 C46 C45 179.99(15) . . . . ?
O5 Si5 C51 C52 -15.94(18) . . . . ?
O7 Si5 C51 C52 -135.65(16) 3_666 . . . ?
O4 Si5 C51 C52 104.99(17) . . . . ?
O5 Si5 C51 C56 163.48(14) . . . . ?
O7 Si5 C51 C56 43.76(16) 3_666 . . . ?
O4 Si5 C51 C56 -75.59(16) . . . . ?
C56 C51 C52 C53 0.1(3) . . . . ?
Si5 C51 C52 C53 179.58(17) . . . . ?
C51 C52 C53 C54 -0.2(4) . . . . ?
C52 C53 C54 C55 0.4(3) . . . . ?
C53 C54 C55 C56 -0.6(3) . . . . ?
C54 C55 C56 C51 0.6(3) . . . . ?
C52 C51 C56 C55 -0.4(3) . . . . ?
Si5 C51 C56 C55 -179.80(15) . . . . ?
O2 Si2 O1 Si1 10.0(2) . . . . ?
O6 Si2 O1 Si1 129.26(17) . . . . ?
C21 Si2 O1 Si1 -109.12(18) . . . . ?
O5 Si1 O1 Si2 -95.18(18) . . . . ?
C11B Si1 O1 Si2 147.44(17) . . . . ?
C11A Si1 O1 Si2 24.3(2) . . . . ?
O3 Si3 O2 Si2 -57.9(4) . . . . ?
O7 Si3 O2 Si2 59.8(4) . . . . ?
C31 Si3 O2 Si2 -178.1(3) . . . . ?
O1 Si2 O2 Si3 78.3(3) . . . . ?
O6 Si2 O2 Si3 -41.4(4) . . . . ?
C21 Si2 O2 Si3 -161.7(3) . . . . ?
O2 Si3 O3 Si4 102.6(2) . . . . ?
O7 Si3 O3 Si4 -16.0(2) . . . . ?
C31 Si3 O3 Si4 -139.3(2) . . . . ?
O4 Si4 O3 Si3 -99.5(2) . . . . ?
O6 Si4 O3 Si3 21.0(2) 3_666 . . . ?
C41 Si4 O3 Si3 141.9(2) . . . . ?
O3 Si4 O4 Si5 39.3(2) . . . . ?
O6 Si4 O4 Si5 -80.7(2) 3_666 . . . ?
C41 Si4 O4 Si5 157.68(19) . . . . ?
O5 Si5 O4 Si4 -86.0(2) . . . . ?
O7 Si5 O4 Si4 32.8(2) 3_666 . . . ?
C51 Si5 O4 Si4 153.55(19) . . . . ?
O7 Si5 O5 Si1 -56.89(17) 3_666 . . . ?
O4 Si5 O5 Si1 61.47(17) . . . . ?
C51 Si5 O5 Si1 -177.67(14) . . . . ?
O1 Si1 O5 Si5 43.86(17) . . . . ?
C11B Si1 O5 Si5 159.88(15) . . . . ?
C11A Si1 O5 Si5 -77.19(17) . . . . ?
O1 Si2 O6 Si4 -123.38(14) . . . 3_666 ?
O2 Si2 O6 Si4 -3.55(17) . . . 3_666 ?
C21 Si2 O6 Si4 115.35(15) . . . 3_666 ?
O2 Si3 O7 Si5 24.89(16) . . . 3_666 ?
O3 Si3 O7 Si5 143.55(13) . . . 3_666 ?
C31 Si3 O7 Si5 -94.13(15) . . . 3_666 ?

_refine_diff_density_max         0.433
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.053

_shelxl_version_number           2013-4

