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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tbs_hex
_database_code_depnum_ccdc_archive 'CCDC 2042527'
loop_
_audit_author_name
_audit_author_address
'Soohyung Kim'
;Seoul National University
South Korea
;
_audit_update_record             
;
2023-05-30 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_audit_creation_date             2023-05-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        4b
_chemical_formula_moiety         'C52 H98 N4 O6 Si6'
_chemical_formula_sum            'C52 H98 N4 O6 Si6'
_chemical_formula_weight         1043.88
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.96430(10)
_cell_length_b                   16.5858(2)
_cell_length_c                   17.56880(10)
_cell_angle_alpha                90.5290(10)
_cell_angle_beta                 98.8760(10)
_cell_angle_gamma                109.3500(10)
_cell_volume                     3243.16(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    35681
_cell_measurement_temperature    93
_cell_measurement_theta_max      79.2740
_cell_measurement_theta_min      3.6810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.546
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1140
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.075
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53203
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.663
_diffrn_reflns_theta_min         2.551
_diffrn_ambient_temperature      93
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  89.00   0.50    1.80    --    0.00  57.00   0.00  232
  2  ω    -27.00  89.00   0.50    1.80    --    0.00  38.00 120.00  232
  3  ω    -69.00  46.00   0.50    1.80    --   20.00 -46.00 -83.57  230
  4  ω     -5.00 117.00   0.50    1.80    --   28.00  77.00 167.99  244
  5  ω     17.00 141.00   0.50    1.80    --   52.00  81.00 178.37  248
  6  ω     53.00 177.00   0.50    2.92    --   88.00  82.00  72.60  248
  7  ω     79.00 195.00   0.50    2.92    --  105.20  45.00-120.00  232
  8  ω     16.00 134.00   0.50    2.92    --  105.20 -61.00  30.00  236
  9  ω     16.00 141.00   0.50    2.92    --  105.20 -82.00  90.00  250
 10  ω     16.00 141.00   0.50    2.92    --  105.20 -82.00   0.00  250
 11  ω     79.00 195.00   0.50    2.92    --  105.20  45.00 -90.00  232
 12  ω     79.00 195.00   0.50    2.92    --  105.20  45.00-180.00  232
 13  ω     16.00 141.00   0.50    2.92    --  105.20 -82.00-150.00  250
 14  ω     16.00 141.00   0.50    2.92    --  105.20 -82.00 -90.00  250
 15  ω     96.00 195.00   0.50    2.92    --  105.20  45.00 150.00  198
 16  ω     92.00 118.00   0.50    2.92    --  105.20 -82.00 120.00   52
 17  ω     17.00  58.00   0.50    2.92    --  105.20 -45.00 -60.00   82
 18  ω     99.00 132.00   0.50    2.92    --  105.20 -45.00 -60.00   66
 19  ω     72.00 137.00   0.50    2.92    --  105.20 -82.00  60.00  130
 20  ω     19.00  91.00   0.50    2.92    --  105.20 -61.00 -60.00  144
 21  ω     17.00 119.00   0.50    2.92    --  105.20 -61.00-150.00  204
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0000084000
_diffrn_orient_matrix_UB_12      0.0148237000
_diffrn_orient_matrix_UB_13      -0.0864339000
_diffrn_orient_matrix_UB_21      -0.0738074000
_diffrn_orient_matrix_UB_22      -0.0952907000
_diffrn_orient_matrix_UB_23      -0.0204260000
_diffrn_orient_matrix_UB_31      -0.1170894000
_diffrn_orient_matrix_UB_32      0.0207907000
_diffrn_orient_matrix_UB_33      -0.0046659000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12737
_reflns_number_total             13663
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         13663
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²+1.6470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1147
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C6(H6), C2(H2), C41(H41), C23(H23), C51(H51), C13(H13), C8(H8)
2.b Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C49(H49A,H49B,H49C), C21(H21A,H21B,H21C), C59(H59A,H59B,
 H59C), C22(H22A,H22B,H22C), C60(H60A,H60B,H60C), C50(H50A,H50B,H50C), C48(H48A,
 H48B,H48C), C67(H67A,H67B,H67C), C58(H58A,H58B,H58C), C31(H31A,H31B,H31C),
 C68(H68A,H68B,H68C), C66(H66A,H66B,H66C), C38(H38A,H38B,H38C), C36(H36A,H36B,
 H36C), C56(H56A,H56B,H56C), C39(H39A,H39B,H39C), C32(H32A,H32B,H32C), C37(H37A,
 H37B,H37C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C64(H64A,H64B,H64C),
 C57(H57A,H57B,H57C), C30(H30A,H30B,H30C), C20(H20A,H20B,H20C), C18(H18A,H18B,
 H18C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C65(H65A,H65B,H65C), C19(H19A,
 H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Si38 Si 0.69737(3) 0.34898(2) 0.46711(2) 0.01955(9) Uani 1 1 d . . . . .
Si39 Si 0.87156(4) 0.78183(3) 0.50208(2) 0.02214(9) Uani 1 1 d . . . . .
Si37 Si 0.43943(4) 0.05322(2) 0.67580(2) 0.02250(9) Uani 1 1 d . . . . .
Si34 Si 0.54052(4) 0.71296(3) 1.03409(2) 0.02226(9) Uani 1 1 d . . . . .
Si36 Si 0.01092(3) 0.37765(3) 0.88081(2) 0.02252(9) Uani 1 1 d . . . . .
Si35 Si 1.04379(4) 0.84559(3) 0.88880(3) 0.02816(10) Uani 1 1 d . . . . .
O61 O 0.58788(9) 0.38174(6) 0.49005(6) 0.0193(2) Uani 1 1 d . . . . .
O33 O 0.55025(9) 0.62509(7) 0.99392(6) 0.0214(2) Uani 1 1 d . . . . .
O43 O 0.77020(10) 0.68405(7) 0.47464(6) 0.0245(2) Uani 1 1 d . . . . .
O53 O 0.43147(10) 0.12739(6) 0.61254(6) 0.0240(2) Uani 1 1 d . . . . .
O15 O 0.14838(9) 0.43732(7) 0.92776(6) 0.0244(2) Uani 1 1 d . . . . .
O25 O 0.94370(9) 0.78689(7) 0.94222(6) 0.0266(2) Uani 1 1 d . . . . .
N42 N 0.73168(12) 0.63983(8) 0.53992(7) 0.0236(3) Uani 1 1 d . . . . .
N52 N 0.48356(11) 0.21302(8) 0.64546(7) 0.0223(3) Uani 1 1 d . . . . .
N14 N 0.24043(11) 0.45224(8) 0.88191(7) 0.0229(3) Uani 1 1 d . . . . .
N24 N 0.84424(11) 0.72725(8) 0.89400(8) 0.0253(3) Uani 1 1 d . . . . .
C9 C 0.65898(12) 0.61617(9) 0.89218(8) 0.0195(3) Uani 1 1 d . . . . .
C10 C 0.55299(12) 0.59032(9) 0.92394(8) 0.0185(3) Uani 1 1 d . . . . .
C12 C 0.45514(12) 0.48781(9) 0.81513(8) 0.0188(3) Uani 1 1 d . . . . .
H12 H 0.386670 0.442916 0.789644 0.023 Uiso 1 1 calc R U . . .
C1 C 0.56423(12) 0.47874(9) 0.70526(8) 0.0188(3) Uani 1 1 d . . . . .
C4 C 0.58055(12) 0.41387(9) 0.56078(8) 0.0179(3) Uani 1 1 d . . . . .
C7 C 0.55858(13) 0.51495(9) 0.78153(8) 0.0194(3) Uani 1 1 d . . . . .
C5 C 0.52697(12) 0.35785(9) 0.61407(8) 0.0185(3) Uani 1 1 d . . . . .
C3 C 0.62376(12) 0.50262(9) 0.57840(8) 0.0190(3) Uani 1 1 d . . . . .
C6 C 0.51830(12) 0.39076(9) 0.68548(8) 0.0191(3) Uani 1 1 d . . . . .
H6 H 0.480552 0.352724 0.721231 0.023 Uiso 1 1 calc R U . . .
C2 C 0.61588(12) 0.53351(9) 0.65086(8) 0.0197(3) Uani 1 1 d . . . . .
H2 H 0.646545 0.593499 0.663481 0.024 Uiso 1 1 calc R U . . .
C11 C 0.45007(12) 0.52539(9) 0.88572(8) 0.0183(3) Uani 1 1 d . . . . .
C41 C 0.67351(13) 0.56097(9) 0.52024(8) 0.0201(3) Uani 1 1 d . . . . .
H41 H 0.662396 0.540050 0.468119 0.024 Uiso 1 1 calc R U . . .
C23 C 0.76793(13) 0.68192(9) 0.93343(8) 0.0209(3) Uani 1 1 d . . . . .
H23 H 0.781148 0.690413 0.988075 0.025 Uiso 1 1 calc R U . . .
C51 C 0.48060(12) 0.26536(9) 0.59335(8) 0.0203(3) Uani 1 1 d . . . . .
H51 H 0.448495 0.244698 0.541215 0.024 Uiso 1 1 calc R U . . .
C13 C 0.34029(13) 0.50009(9) 0.92033(8) 0.0199(3) Uani 1 1 d . . . . .
H13 H 0.343722 0.519603 0.971925 0.024 Uiso 1 1 calc R U . . .
C8 C 0.65964(12) 0.57882(9) 0.82097(8) 0.0196(3) Uani 1 1 d . . . . .
H8 H 0.730750 0.597335 0.798735 0.024 Uiso 1 1 calc R U . . .
C45 C 0.92825(14) 0.81685(10) 0.40927(9) 0.0272(3) Uani 1 1 d . . . . .
C40 C 0.42027(16) 0.67342(12) 1.09351(10) 0.0329(4) Uani 1 1 d . . . . .
H40A H 0.342712 0.647644 1.059607 0.049 Uiso 1 1 calc R U . . .
H40B H 0.417618 0.721348 1.125376 0.049 Uiso 1 1 calc R U . . .
H40C H 0.436940 0.630370 1.126936 0.049 Uiso 1 1 calc R U . . .
C55 C 0.59006(15) 0.03809(11) 0.68654(10) 0.0303(3) Uani 1 1 d . . . . .
C17 C -0.04612(14) 0.43874(11) 0.80276(9) 0.0275(3) Uani 1 1 d . . . . .
C49 C 0.79870(15) 0.85304(10) 0.54078(10) 0.0297(3) Uani 1 1 d . . . . .
H49A H 0.748920 0.869313 0.498179 0.044 Uiso 1 1 calc R U . . .
H49B H 0.860639 0.904615 0.567004 0.044 Uiso 1 1 calc R U . . .
H49C H 0.748185 0.822677 0.577530 0.044 Uiso 1 1 calc R U . . .
C35 C 0.50200(16) 0.78425(11) 0.95923(10) 0.0310(3) Uani 1 1 d . . . . .
C63 C 0.67111(16) 0.34326(12) 0.35912(9) 0.0324(4) Uani 1 1 d . . . . .
C21 C 0.01607(15) 0.27466(11) 0.84190(11) 0.0335(4) Uani 1 1 d . . . . .
H21A H 0.076062 0.286143 0.807570 0.050 Uiso 1 1 calc R U . . .
H21B H -0.063015 0.241205 0.812939 0.050 Uiso 1 1 calc R U . . .
H21C H 0.037878 0.242303 0.884666 0.050 Uiso 1 1 calc R U . . .
C59 C 0.31564(17) -0.04310(11) 0.62859(11) 0.0357(4) Uani 1 1 d . . . . .
H59A H 0.238555 -0.033886 0.627048 0.054 Uiso 1 1 calc R U . . .
H59B H 0.315573 -0.093022 0.658009 0.054 Uiso 1 1 calc R U . . .
H59C H 0.327595 -0.053108 0.575850 0.054 Uiso 1 1 calc R U . . .
C22 C -0.07934(15) 0.35861(12) 0.96028(10) 0.0336(4) Uani 1 1 d . . . . .
H22A H -0.038647 0.336795 1.003838 0.050 Uiso 1 1 calc R U . . .
H22B H -0.159016 0.316530 0.941863 0.050 Uiso 1 1 calc R U . . .
H22C H -0.087880 0.412498 0.977007 0.050 Uiso 1 1 calc R U . . .
C60 C 0.40890(17) 0.08425(11) 0.77031(10) 0.0344(4) Uani 1 1 d . . . . .
H60A H 0.476388 0.133889 0.794774 0.052 Uiso 1 1 calc R U . . .
H60B H 0.398936 0.036263 0.803767 0.052 Uiso 1 1 calc R U . . .
H60C H 0.335257 0.098958 0.762259 0.052 Uiso 1 1 calc R U . . .
C50 C 0.99255(16) 0.77066(12) 0.57714(10) 0.0346(4) Uani 1 1 d . . . . .
H50A H 0.960033 0.752552 0.624484 0.052 Uiso 1 1 calc R U . . .
H50B H 1.057792 0.825832 0.587956 0.052 Uiso 1 1 calc R U . . .
H50C H 1.023566 0.727710 0.558523 0.052 Uiso 1 1 calc R U . . .
C27 C 0.98364(17) 0.92218(12) 0.83098(12) 0.0377(4) Uani 1 1 d . . . . .
C48 C 0.82252(17) 0.80905(13) 0.34447(10) 0.0372(4) Uani 1 1 d . . . . .
H48A H 0.769237 0.749259 0.336490 0.056 Uiso 1 1 calc R U . . .
H48B H 0.853123 0.827805 0.296666 0.056 Uiso 1 1 calc R U . . .
H48C H 0.777730 0.845099 0.358893 0.056 Uiso 1 1 calc R U . . .
C67 C 0.68433(18) 0.24170(12) 0.50418(12) 0.0377(4) Uani 1 1 d . . . . .
H67A H 0.699409 0.246499 0.560750 0.057 Uiso 1 1 calc R U . . .
H67B H 0.743446 0.220792 0.485491 0.057 Uiso 1 1 calc R U . . .
H67C H 0.603290 0.201482 0.485759 0.057 Uiso 1 1 calc R U . . .
C58 C 0.69165(16) 0.12176(12) 0.71654(12) 0.0398(4) Uani 1 1 d . . . . .
H58A H 0.691440 0.165700 0.679659 0.060 Uiso 1 1 calc R U . . .
H58B H 0.768943 0.112097 0.722548 0.060 Uiso 1 1 calc R U . . .
H58C H 0.679482 0.140947 0.766579 0.060 Uiso 1 1 calc R U . . .
C31 C 1.08318(17) 0.77297(12) 0.82440(12) 0.0382(4) Uani 1 1 d . . . . .
H31A H 1.111882 0.732771 0.855444 0.057 Uiso 1 1 calc R U . . .
H31B H 1.146473 0.806923 0.796852 0.057 Uiso 1 1 calc R U . . .
H31C H 1.011926 0.740998 0.787031 0.057 Uiso 1 1 calc R U . . .
C68 C 0.84529(16) 0.42630(13) 0.51189(12) 0.0403(4) Uani 1 1 d . . . . .
H68A H 0.855413 0.482443 0.491111 0.060 Uiso 1 1 calc R U . . .
H68B H 0.909453 0.406107 0.500277 0.060 Uiso 1 1 calc R U . . .
H68C H 0.849141 0.431169 0.567942 0.060 Uiso 1 1 calc R U . . .
C66 C 0.7633(2) 0.31028(15) 0.32866(10) 0.0446(5) Uani 1 1 d . . . . .
H66A H 0.844791 0.347749 0.350192 0.067 Uiso 1 1 calc R U . . .
H66B H 0.751575 0.310227 0.272207 0.067 Uiso 1 1 calc R U . . .
H66C H 0.752077 0.251902 0.344230 0.067 Uiso 1 1 calc R U . . .
C38 C 0.38150(19) 0.73663(14) 0.90743(11) 0.0431(5) Uani 1 1 d . . . . .
H38A H 0.387765 0.687100 0.879822 0.065 Uiso 1 1 calc R U . . .
H38B H 0.361410 0.775275 0.870079 0.065 Uiso 1 1 calc R U . . .
H38C H 0.318420 0.717121 0.939328 0.065 Uiso 1 1 calc R U . . .
C36 C 0.5999(2) 0.81679(14) 0.90877(13) 0.0463(5) Uani 1 1 d . . . . .
H36A H 0.677442 0.845539 0.941789 0.069 Uiso 1 1 calc R U . . .
H36B H 0.579937 0.857305 0.873517 0.069 Uiso 1 1 calc R U . . .
H36C H 0.604761 0.768291 0.878796 0.069 Uiso 1 1 calc R U . . .
C56 C 0.61086(19) 0.00832(14) 0.60881(12) 0.0442(5) Uani 1 1 d . . . . .
H56A H 0.549061 -0.046923 0.590727 0.066 Uiso 1 1 calc R U . . .
H56B H 0.690363 0.002124 0.614929 0.066 Uiso 1 1 calc R U . . .
H56C H 0.606465 0.050721 0.571017 0.066 Uiso 1 1 calc R U . . .
C39 C 0.68614(16) 0.76777(13) 1.09829(12) 0.0410(4) Uani 1 1 d . . . . .
H39A H 0.713106 0.725206 1.126772 0.061 Uiso 1 1 calc R U . . .
H39B H 0.675783 0.808661 1.134861 0.061 Uiso 1 1 calc R U . . .
H39C H 0.746260 0.798314 1.067068 0.061 Uiso 1 1 calc R U . . .
C32 C 1.17343(16) 0.90314(13) 0.96485(13) 0.0452(5) Uani 1 1 d . . . . .
H32A H 1.149636 0.940060 0.998233 0.068 Uiso 1 1 calc R U . . .
H32B H 1.240219 0.938233 0.940588 0.068 Uiso 1 1 calc R U . . .
H32C H 1.198770 0.861467 0.995808 0.068 Uiso 1 1 calc R U . . .
C37 C 0.4917(2) 0.86303(13) 1.00191(13) 0.0456(5) Uani 1 1 d . . . . .
H37A H 0.429043 0.843851 1.034173 0.068 Uiso 1 1 calc R U . . .
H37B H 0.470736 0.900882 0.964022 0.068 Uiso 1 1 calc R U . . .
H37C H 0.568699 0.894160 1.034513 0.068 Uiso 1 1 calc R U . . .
C46 C 0.99658(19) 0.75980(15) 0.38562(12) 0.0442(5) Uani 1 1 d . . . . .
H46A H 1.067337 0.766895 0.424968 0.066 Uiso 1 1 calc R U . . .
H46B H 1.022124 0.776193 0.335948 0.066 Uiso 1 1 calc R U . . .
H46C H 0.943980 0.699800 0.380796 0.066 Uiso 1 1 calc R U . . .
C47 C 1.0119(2) 0.91010(13) 0.42058(12) 0.0474(5) Uani 1 1 d . . . . .
H47A H 0.967189 0.946798 0.433581 0.071 Uiso 1 1 calc R U . . .
H47B H 1.043462 0.927600 0.372809 0.071 Uiso 1 1 calc R U . . .
H47C H 1.078772 0.915640 0.462582 0.071 Uiso 1 1 calc R U . . .
C64 C 0.6879(2) 0.43341(16) 0.33129(12) 0.0494(6) Uani 1 1 d . . . . .
H64A H 0.626369 0.453923 0.346977 0.074 Uiso 1 1 calc R U . . .
H64B H 0.680259 0.431429 0.274900 0.074 Uiso 1 1 calc R U . . .
H64C H 0.767758 0.472382 0.354236 0.074 Uiso 1 1 calc R U . . .
C57 C 0.5921(2) -0.02956(13) 0.74574(13) 0.0457(5) Uani 1 1 d . . . . .
H57A H 0.585140 -0.008024 0.796307 0.069 Uiso 1 1 calc R U . . .
H57B H 0.667786 -0.041242 0.749501 0.069 Uiso 1 1 calc R U . . .
H57C H 0.524588 -0.082464 0.729064 0.069 Uiso 1 1 calc R U . . .
C30 C 0.8771(2) 0.87461(15) 0.76796(12) 0.0494(5) Uani 1 1 d . . . . .
H30A H 0.901442 0.838102 0.734496 0.074 Uiso 1 1 calc R U . . .
H30B H 0.851463 0.916257 0.737132 0.074 Uiso 1 1 calc R U . . .
H30C H 0.810326 0.839101 0.792005 0.074 Uiso 1 1 calc R U . . .
C20 C -0.17547(17) 0.38798(18) 0.76743(14) 0.0602(7) Uani 1 1 d . . . . .
H20A H -0.179247 0.332660 0.744945 0.090 Uiso 1 1 calc R U . . .
H20B H -0.204291 0.420131 0.727027 0.090 Uiso 1 1 calc R U . . .
H20C H -0.226106 0.378496 0.807592 0.090 Uiso 1 1 calc R U . . .
C18 C 0.03002(19) 0.45645(17) 0.73900(12) 0.0493(5) Uani 1 1 d . . . . .
H18A H 0.113246 0.490062 0.760921 0.074 Uiso 1 1 calc R U . . .
H18B H -0.001563 0.488625 0.699868 0.074 Uiso 1 1 calc R U . . .
H18C H 0.027431 0.402081 0.715141 0.074 Uiso 1 1 calc R U . . .
C28 C 0.9432(2) 0.97732(14) 0.88394(14) 0.0492(5) Uani 1 1 d . . . . .
H28A H 0.879765 0.940242 0.909655 0.074 Uiso 1 1 calc R U . . .
H28B H 0.912383 1.016716 0.853158 0.074 Uiso 1 1 calc R U . . .
H28C H 1.011715 1.010225 0.922844 0.074 Uiso 1 1 calc R U . . .
C29 C 1.0860(3) 0.98144(18) 0.79318(19) 0.0703(8) Uani 1 1 d . . . . .
H29A H 1.153624 1.012622 0.833368 0.106 Uiso 1 1 calc R U . . .
H29B H 1.057194 1.022352 0.763305 0.106 Uiso 1 1 calc R U . . .
H29C H 1.112297 0.947041 0.758805 0.106 Uiso 1 1 calc R U . . .
C65 C 0.5434(2) 0.28417(18) 0.32823(13) 0.0594(7) Uani 1 1 d . . . . .
H65A H 0.532225 0.226843 0.346564 0.089 Uiso 1 1 calc R U . . .
H65B H 0.530157 0.280846 0.271659 0.089 Uiso 1 1 calc R U . . .
H65C H 0.485751 0.306889 0.346626 0.089 Uiso 1 1 calc R U . . .
C19 C -0.0426(3) 0.52476(17) 0.83761(15) 0.0742(9) Uani 1 1 d . . . . .
H19A H -0.093847 0.514639 0.877440 0.111 Uiso 1 1 calc R U . . .
H19B H -0.071823 0.556468 0.796976 0.111 Uiso 1 1 calc R U . . .
H19C H 0.040172 0.558173 0.860702 0.111 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
Si38 O61 1.6746(10) . ?
Si38 C63 1.8708(17) . ?
Si38 C67 1.8664(18) . ?
Si38 C68 1.8556(18) . ?
Si39 O43 1.6837(11) . ?
Si39 C45 1.8852(17) . ?
Si39 C49 1.8622(17) . ?
Si39 C50 1.8606(18) . ?
Si37 O53 1.6816(11) . ?
Si37 C55 1.8820(18) . ?
Si37 C59 1.8606(17) . ?
Si37 C60 1.8579(17) . ?
Si34 O33 1.6595(11) . ?
Si34 C40 1.8549(17) . ?
Si34 C35 1.8824(18) . ?
Si34 C39 1.8598(18) . ?
Si36 O15 1.6889(11) . ?
Si36 C17 1.8890(17) . ?
Si36 C21 1.8573(18) . ?
Si36 C22 1.8609(17) . ?
Si35 O25 1.6892(12) . ?
Si35 C27 1.889(2) . ?
Si35 C31 1.8624(19) . ?
Si35 C32 1.860(2) . ?
O61 C4 1.3741(16) . ?
O33 C10 1.3628(16) . ?
O43 N42 1.4215(16) . ?
O53 N52 1.4238(15) . ?
O15 N14 1.4213(15) . ?
O25 N24 1.4162(15) . ?
N42 C41 1.2763(19) . ?
N52 C51 1.272(2) . ?
N14 C13 1.2750(19) . ?
N24 C23 1.276(2) . ?
C9 C10 1.4021(19) . ?
C9 C23 1.4715(19) . ?
C9 C8 1.393(2) . ?
C10 C11 1.4071(19) . ?
C12 H12 0.9500 . ?
C12 C7 1.394(2) . ?
C12 C11 1.4014(19) . ?
C1 C7 1.4834(19) . ?
C1 C6 1.3972(19) . ?
C1 C2 1.395(2) . ?
C4 C5 1.399(2) . ?
C4 C3 1.4029(19) . ?
C7 C8 1.3941(19) . ?
C5 C6 1.396(2) . ?
C5 C51 1.4686(19) . ?
C3 C2 1.3960(19) . ?
C3 C41 1.4695(19) . ?
C6 H6 0.9500 . ?
C2 H2 0.9500 . ?
C11 C13 1.4686(19) . ?
C41 H41 0.9500 . ?
C23 H23 0.9500 . ?
C51 H51 0.9500 . ?
C13 H13 0.9500 . ?
C8 H8 0.9500 . ?
C45 C48 1.535(2) . ?
C45 C46 1.532(3) . ?
C45 C47 1.530(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C55 C58 1.534(2) . ?
C55 C56 1.531(3) . ?
C55 C57 1.540(2) . ?
C17 C20 1.523(2) . ?
C17 C18 1.521(2) . ?
C17 C19 1.532(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C35 C38 1.535(3) . ?
C35 C36 1.536(2) . ?
C35 C37 1.550(2) . ?
C63 C66 1.542(2) . ?
C63 C64 1.536(3) . ?
C63 C65 1.527(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C27 C30 1.535(3) . ?
C27 C28 1.534(3) . ?
C27 C29 1.540(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O61 Si38 C63 103.73(6) . . ?
O61 Si38 C67 110.59(7) . . ?
O61 Si38 C68 109.29(7) . . ?
C67 Si38 C63 111.02(9) . . ?
C68 Si38 C63 113.82(9) . . ?
C68 Si38 C67 108.33(10) . . ?
O43 Si39 C45 101.95(6) . . ?
O43 Si39 C49 110.58(7) . . ?
O43 Si39 C50 108.89(7) . . ?
C49 Si39 C45 113.28(8) . . ?
C50 Si39 C45 111.70(8) . . ?
C50 Si39 C49 110.12(8) . . ?
O53 Si37 C55 110.83(7) . . ?
O53 Si37 C59 101.47(7) . . ?
O53 Si37 C60 109.91(7) . . ?
C59 Si37 C55 112.14(8) . . ?
C60 Si37 C55 111.12(8) . . ?
C60 Si37 C59 110.98(9) . . ?
O33 Si34 C40 104.75(7) . . ?
O33 Si34 C35 111.66(7) . . ?
O33 Si34 C39 107.37(7) . . ?
C40 Si34 C35 111.13(8) . . ?
C40 Si34 C39 109.40(9) . . ?
C39 Si34 C35 112.20(9) . . ?
O15 Si36 C17 110.93(7) . . ?
O15 Si36 C21 109.71(7) . . ?
O15 Si36 C22 101.70(7) . . ?
C21 Si36 C17 112.04(8) . . ?
C21 Si36 C22 110.20(9) . . ?
C22 Si36 C17 111.79(8) . . ?
O25 Si35 C27 111.32(7) . . ?
O25 Si35 C31 109.62(8) . . ?
O25 Si35 C32 101.53(8) . . ?
C31 Si35 C27 110.91(9) . . ?
C32 Si35 C27 111.74(10) . . ?
C32 Si35 C31 111.37(9) . . ?
C4 O61 Si38 127.50(9) . . ?
C10 O33 Si34 140.91(10) . . ?
N42 O43 Si39 110.73(8) . . ?
N52 O53 Si37 113.62(9) . . ?
N14 O15 Si36 113.71(8) . . ?
N24 O25 Si35 110.39(9) . . ?
C41 N42 O43 110.14(12) . . ?
C51 N52 O53 109.93(12) . . ?
C13 N14 O15 109.98(12) . . ?
C23 N24 O25 111.28(12) . . ?
C10 C9 C23 120.47(13) . . ?
C8 C9 C10 119.06(13) . . ?
C8 C9 C23 120.47(13) . . ?
O33 C10 C9 120.28(12) . . ?
O33 C10 C11 119.25(12) . . ?
C9 C10 C11 120.41(13) . . ?
C7 C12 H12 119.3 . . ?
C7 C12 C11 121.38(13) . . ?
C11 C12 H12 119.3 . . ?
C6 C1 C7 122.00(13) . . ?
C2 C1 C7 119.62(12) . . ?
C2 C1 C6 118.38(13) . . ?
O61 C4 C5 119.69(12) . . ?
O61 C4 C3 119.94(12) . . ?
C5 C4 C3 120.34(13) . . ?
C12 C7 C1 122.29(13) . . ?
C8 C7 C12 118.58(13) . . ?
C8 C7 C1 119.12(12) . . ?
C4 C5 C51 119.05(12) . . ?
C6 C5 C4 119.56(13) . . ?
C6 C5 C51 121.39(13) . . ?
C4 C3 C41 119.78(13) . . ?
C2 C3 C4 118.75(13) . . ?
C2 C3 C41 121.45(13) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.08(13) . . ?
C5 C6 H6 119.5 . . ?
C1 C2 C3 121.83(13) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
C10 C11 C13 119.06(12) . . ?
C12 C11 C10 118.84(13) . . ?
C12 C11 C13 122.09(13) . . ?
N42 C41 C3 119.82(13) . . ?
N42 C41 H41 120.1 . . ?
C3 C41 H41 120.1 . . ?
N24 C23 C9 118.38(13) . . ?
N24 C23 H23 120.8 . . ?
C9 C23 H23 120.8 . . ?
N52 C51 C5 119.77(13) . . ?
N52 C51 H51 120.1 . . ?
C5 C51 H51 120.1 . . ?
N14 C13 C11 120.75(13) . . ?
N14 C13 H13 119.6 . . ?
C11 C13 H13 119.6 . . ?
C9 C8 C7 121.67(13) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C48 C45 Si39 110.23(11) . . ?
C46 C45 Si39 109.73(12) . . ?
C46 C45 C48 108.54(15) . . ?
C47 C45 Si39 109.58(12) . . ?
C47 C45 C48 109.15(16) . . ?
C47 C45 C46 109.59(16) . . ?
Si34 C40 H40A 109.5 . . ?
Si34 C40 H40B 109.5 . . ?
Si34 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C58 C55 Si37 110.93(12) . . ?
C58 C55 C57 108.35(15) . . ?
C56 C55 Si37 110.31(13) . . ?
C56 C55 C58 108.94(16) . . ?
C56 C55 C57 110.04(16) . . ?
C57 C55 Si37 108.25(13) . . ?
C20 C17 Si36 110.04(13) . . ?
C20 C17 C19 108.5(2) . . ?
C18 C17 Si36 111.68(12) . . ?
C18 C17 C20 108.74(16) . . ?
C18 C17 C19 108.2(2) . . ?
C19 C17 Si36 109.61(13) . . ?
Si39 C49 H49A 109.5 . . ?
Si39 C49 H49B 109.5 . . ?
Si39 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C38 C35 Si34 110.55(12) . . ?
C38 C35 C36 109.27(16) . . ?
C38 C35 C37 109.10(16) . . ?
C36 C35 Si34 111.91(12) . . ?
C36 C35 C37 107.98(16) . . ?
C37 C35 Si34 107.96(12) . . ?
C66 C63 Si38 109.97(12) . . ?
C64 C63 Si38 109.21(13) . . ?
C64 C63 C66 108.20(16) . . ?
C65 C63 Si38 109.67(14) . . ?
C65 C63 C66 110.35(16) . . ?
C65 C63 C64 109.42(18) . . ?
Si36 C21 H21A 109.5 . . ?
Si36 C21 H21B 109.5 . . ?
Si36 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si37 C59 H59A 109.5 . . ?
Si37 C59 H59B 109.5 . . ?
Si37 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si36 C22 H22A 109.5 . . ?
Si36 C22 H22B 109.5 . . ?
Si36 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si37 C60 H60A 109.5 . . ?
Si37 C60 H60B 109.5 . . ?
Si37 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si39 C50 H50A 109.5 . . ?
Si39 C50 H50B 109.5 . . ?
Si39 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C30 C27 Si35 111.68(13) . . ?
C30 C27 C29 109.3(2) . . ?
C28 C27 Si35 110.43(14) . . ?
C28 C27 C30 108.81(17) . . ?
C28 C27 C29 108.60(19) . . ?
C29 C27 Si35 107.94(15) . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si38 C67 H67A 109.5 . . ?
Si38 C67 H67B 109.5 . . ?
Si38 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si35 C31 H31A 109.5 . . ?
Si35 C31 H31B 109.5 . . ?
Si35 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si38 C68 H68A 109.5 . . ?
Si38 C68 H68B 109.5 . . ?
Si38 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si34 C39 H39A 109.5 . . ?
Si34 C39 H39B 109.5 . . ?
Si34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si35 C32 H32A 109.5 . . ?
Si35 C32 H32B 109.5 . . ?
Si35 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si38 O61 C4 C5 -88.09(15) . . . . ?
Si38 O61 C4 C3 93.65(15) . . . . ?
Si39 O43 N42 C41 -167.62(10) . . . . ?
Si37 O53 N52 C51 176.11(10) . . . . ?
Si34 O33 C10 C9 78.40(19) . . . . ?
Si34 O33 C10 C11 -104.59(16) . . . . ?
Si36 O15 N14 C13 177.67(10) . . . . ?
Si35 O25 N24 C23 179.60(11) . . . . ?
O61 Si38 C63 C66 -177.87(14) . . . . ?
O61 Si38 C63 C64 63.55(14) . . . . ?
O61 Si38 C63 C65 -56.35(15) . . . . ?
O61 C4 C5 C6 -179.19(12) . . . . ?
O61 C4 C5 C51 0.6(2) . . . . ?
O61 C4 C3 C2 -179.61(12) . . . . ?
O61 C4 C3 C41 1.8(2) . . . . ?
O33 Si34 C35 C38 59.30(14) . . . . ?
O33 Si34 C35 C36 -62.75(15) . . . . ?
O33 Si34 C35 C37 178.56(12) . . . . ?
O33 C10 C11 C12 -177.68(12) . . . . ?
O33 C10 C11 C13 3.3(2) . . . . ?
O43 Si39 C45 C48 53.20(13) . . . . ?
O43 Si39 C45 C46 -66.28(13) . . . . ?
O43 Si39 C45 C47 173.35(13) . . . . ?
O43 N42 C41 C3 -179.44(12) . . . . ?
O53 Si37 C55 C58 60.58(14) . . . . ?
O53 Si37 C55 C56 -60.23(14) . . . . ?
O53 Si37 C55 C57 179.32(12) . . . . ?
O53 N52 C51 C5 178.55(12) . . . . ?
O15 Si36 C17 C20 -173.54(14) . . . . ?
O15 Si36 C17 C18 65.60(15) . . . . ?
O15 Si36 C17 C19 -54.31(18) . . . . ?
O15 N14 C13 C11 -179.79(12) . . . . ?
O25 Si35 C27 C30 -67.56(15) . . . . ?
O25 Si35 C27 C28 53.66(16) . . . . ?
O25 Si35 C27 C29 172.24(16) . . . . ?
O25 N24 C23 C9 -179.69(12) . . . . ?
C9 C10 C11 C12 -0.7(2) . . . . ?
C9 C10 C11 C13 -179.69(13) . . . . ?
C10 C9 C23 N24 -153.15(14) . . . . ?
C10 C9 C8 C7 -1.6(2) . . . . ?
C10 C11 C13 N14 168.32(14) . . . . ?
C12 C7 C8 C9 -0.6(2) . . . . ?
C12 C11 C13 N14 -10.7(2) . . . . ?
C1 C7 C8 C9 178.94(13) . . . . ?
C4 C5 C6 C1 -1.2(2) . . . . ?
C4 C5 C51 N52 147.52(14) . . . . ?
C4 C3 C2 C1 -1.3(2) . . . . ?
C4 C3 C41 N42 -167.70(14) . . . . ?
C7 C12 C11 C10 -1.6(2) . . . . ?
C7 C12 C11 C13 177.38(13) . . . . ?
C7 C1 C6 C5 -178.53(13) . . . . ?
C7 C1 C2 C3 179.77(13) . . . . ?
C5 C4 C3 C2 2.1(2) . . . . ?
C5 C4 C3 C41 -176.48(13) . . . . ?
C3 C4 C5 C6 -0.9(2) . . . . ?
C3 C4 C5 C51 178.87(13) . . . . ?
C6 C1 C7 C12 -44.7(2) . . . . ?
C6 C1 C7 C8 135.82(14) . . . . ?
C6 C1 C2 C3 -0.7(2) . . . . ?
C6 C5 C51 N52 -32.7(2) . . . . ?
C2 C1 C7 C12 134.80(15) . . . . ?
C2 C1 C7 C8 -44.70(19) . . . . ?
C2 C1 C6 C5 2.0(2) . . . . ?
C2 C3 C41 N42 13.7(2) . . . . ?
C11 C12 C7 C1 -177.27(13) . . . . ?
C11 C12 C7 C8 2.2(2) . . . . ?
C41 C3 C2 C1 177.29(13) . . . . ?
C23 C9 C10 O33 -0.8(2) . . . . ?
C23 C9 C10 C11 -177.83(13) . . . . ?
C23 C9 C8 C7 178.44(13) . . . . ?
C51 C5 C6 C1 179.03(13) . . . . ?
C8 C9 C10 O33 179.24(13) . . . . ?
C8 C9 C10 C11 2.3(2) . . . . ?
C8 C9 C23 N24 26.8(2) . . . . ?
C45 Si39 O43 N42 169.66(10) . . . . ?
C40 Si34 O33 C10 130.49(15) . . . . ?
C40 Si34 C35 C38 -57.26(15) . . . . ?
C40 Si34 C35 C36 -179.31(14) . . . . ?
C40 Si34 C35 C37 62.00(15) . . . . ?
C55 Si37 O53 N52 -82.96(11) . . . . ?
C17 Si36 O15 N14 -68.69(11) . . . . ?
C49 Si39 O43 N42 -69.61(11) . . . . ?
C49 Si39 C45 C48 -65.62(14) . . . . ?
C49 Si39 C45 C46 174.89(12) . . . . ?
C49 Si39 C45 C47 54.52(16) . . . . ?
C35 Si34 O33 C10 10.11(17) . . . . ?
C63 Si38 O61 C4 -164.74(12) . . . . ?
C21 Si36 O15 N14 55.62(12) . . . . ?
C21 Si36 C17 C20 63.49(17) . . . . ?
C21 Si36 C17 C18 -57.38(16) . . . . ?
C21 Si36 C17 C19 -177.29(18) . . . . ?
C59 Si37 O53 N52 157.80(10) . . . . ?
C59 Si37 C55 C58 173.18(12) . . . . ?
C59 Si37 C55 C56 52.38(15) . . . . ?
C59 Si37 C55 C57 -68.07(15) . . . . ?
C22 Si36 O15 N14 172.29(10) . . . . ?
C22 Si36 C17 C20 -60.78(17) . . . . ?
C22 Si36 C17 C18 178.35(14) . . . . ?
C22 Si36 C17 C19 58.44(19) . . . . ?
C60 Si37 O53 N52 40.27(12) . . . . ?
C60 Si37 C55 C58 -61.95(14) . . . . ?
C60 Si37 C55 C56 177.24(13) . . . . ?
C60 Si37 C55 C57 56.80(15) . . . . ?
C50 Si39 O43 N42 51.52(11) . . . . ?
C50 Si39 C45 C48 169.33(12) . . . . ?
C50 Si39 C45 C46 49.84(15) . . . . ?
C50 Si39 C45 C47 -70.53(16) . . . . ?
C27 Si35 O25 N24 70.38(12) . . . . ?
C67 Si38 O61 C4 76.16(13) . . . . ?
C67 Si38 C63 C66 -59.07(16) . . . . ?
C67 Si38 C63 C64 -177.65(13) . . . . ?
C67 Si38 C63 C65 62.45(16) . . . . ?
C31 Si35 O25 N24 -52.70(12) . . . . ?
C31 Si35 C27 C30 54.78(16) . . . . ?
C31 Si35 C27 C28 176.01(14) . . . . ?
C31 Si35 C27 C29 -65.42(19) . . . . ?
C68 Si38 O61 C4 -43.01(14) . . . . ?
C68 Si38 C63 C66 63.48(17) . . . . ?
C68 Si38 C63 C64 -55.11(15) . . . . ?
C68 Si38 C63 C65 -175.00(14) . . . . ?
C39 Si34 O33 C10 -113.27(16) . . . . ?
C39 Si34 C35 C38 179.90(12) . . . . ?
C39 Si34 C35 C36 57.85(16) . . . . ?
C39 Si34 C35 C37 -60.84(15) . . . . ?
C32 Si35 O25 N24 -170.57(11) . . . . ?
C32 Si35 C27 C30 179.69(14) . . . . ?
C32 Si35 C27 C28 -59.08(16) . . . . ?
C32 Si35 C27 C29 59.49(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.626
_oxdiff_exptl_absorpt_empirical_full_min 0.756
_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# 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_tips_hex
_database_code_depnum_ccdc_archive 'CCDC 2042528'
loop_
_audit_author_name
_audit_author_address
'Soohyung Kim'
;Seoul National University
South Korea
;
_audit_update_record             
;
2023-05-30 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_audit_creation_date             2023-05-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        4c
_chemical_formula_moiety         'C70 H134 N4 O6 Si6'
_chemical_formula_sum            'C70 H134 N4 O6 Si6'
_chemical_formula_weight         1296.34
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.9929(3)
_cell_length_b                   16.1504(3)
_cell_length_c                   17.3188(4)
_cell_angle_alpha                79.449(2)
_cell_angle_beta                 65.041(2)
_cell_angle_gamma                78.584(2)
_cell_volume                     3950.27(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25405
_cell_measurement_temperature    93
_cell_measurement_theta_max      78.8360
_cell_measurement_theta_min      3.7700
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.819
_exptl_absorpt_coefficient_mu    1.353
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1428
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.053
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47578
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.579
_diffrn_reflns_theta_min         2.809
_diffrn_ambient_temperature      93
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00  25.00   0.50    5.38    --    0.00 -38.00  60.00  226
  2  ω     12.00  38.00   0.50    5.38    --    0.00  57.00 150.00   52
  3  ω     -4.00  89.00   0.50    5.38    --    0.00  57.00  60.00  186
  4  ω    -54.00   7.00   0.50    5.38    --    0.00 -57.00   0.00  122
  5  ω    -25.00  78.00   0.50    5.38    --    0.00  57.00  30.00  206
  6  ω      8.00  45.00   0.50    5.38    --    0.00  57.00-150.00   74
  7  ω     79.00 195.00   0.50   11.86    --  105.20  45.00  30.00  232
  8  ω    106.00 132.00   0.50   11.86    --  105.20 -82.00  90.00   52
  9  ω     74.00 130.00   0.50   11.86    --  105.20 -61.00-120.00  112
 10  ω     16.00  56.00   0.50   11.86    --  105.20 -61.00-120.00   80
 11  ω     16.00 130.00   0.50   11.86    --  105.20 -82.00-180.00  228
 12  ω     72.00 108.00   0.50   11.86    --  105.20 -82.00   0.00   72
 13  ω     18.00  50.00   0.50   11.86    --  105.20 -61.00 150.00   64
 14  ω     59.00  85.00   0.50   11.86    --  105.20 -61.00 150.00   52
 15  ω     80.00 175.00   0.50   11.86    --  105.20  45.00 120.00  190
 16  ω     96.00 123.00   0.50   11.86    --  105.20 -82.00 -60.00   54
 17  ω     18.00  61.00   0.50   11.86    --  105.20 -82.00 -60.00   86
 18  ω     16.00 116.00   0.50   11.86    --  105.20 -61.00  60.00  200
 19  ω     90.00 137.00   0.50   11.86    --  105.20 -82.00 120.00   94
 20  ω     46.00 141.00   0.50   11.86    --  105.20 -82.00 -90.00  190
 21  ω     20.00 141.00   0.50   11.86    --  105.20 -82.00  60.00  242
 22  ω     75.00 101.00   0.50   11.86    --  105.20 -61.00-180.00   52
 23  ω     99.00 193.00   0.50   11.86    --  105.20  45.00   0.00  188
 24  ω    114.00 191.00   0.50   11.86    --  105.20  45.00  90.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0102772000
_diffrn_orient_matrix_UB_12      -0.0287214000
_diffrn_orient_matrix_UB_13      -0.0839926000
_diffrn_orient_matrix_UB_21      0.0420122000
_diffrn_orient_matrix_UB_22      0.0813652000
_diffrn_orient_matrix_UB_23      -0.0502892000
_diffrn_orient_matrix_UB_31      0.0981289000
_diffrn_orient_matrix_UB_32      -0.0463157000
_diffrn_orient_matrix_UB_33      -0.0128643000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14478
_reflns_number_total             16502
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         16502
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0593P)²+2.0057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1278
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si1-O10
 1.684 with sigma of 0.001
3.a Ternary CH refined with riding coordinates:
 C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016), C018(H018), C01A(H01J), C01C(H01N),
 C01M(H4), C01R(H9), C01T(H11), C01X(H15), C020(H020), C023(H023)
3.b Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00N(H00N), C00P(H00P), C00R(H00R), C00T(H00T), C00U(H00U),
 C00Y(H00Y), C010(H010)
3.c Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), C017(H01D,H01E,H01F), C019(H01G,H01H,H01I), C01B(H01K,
 H01L,H01M), C01D(H01O,H01P,H01Q), C01E(H01R,H01S,H01T), C01F(H01U,H01V,H01W),
 C01G(H01X,H01Y,H), C01H(H01Z,HA,HB), C01I(H01,HC,HD), C01J(H1,HE,HF), C01K(H2,
 HG,HH), C01L(H3,HI,HJ), C01N(H5,HK,HL), C01O(H6,HM,HN), C01P(H7,HO,HP),
 C01Q(H8,HQ,HR), C01S(H10,HS,HT), C01U(H12,HU,HV), C01V(H13,HW,HX), C01W(H14,HY,
 HZ), C01Y(H16,H20,H21), C01Z(H17,H22,H23), C021(H02A,H02B,H02C), C022(H02D,
 H02E,H02F), C024(H02G,H02H,H02I), C025(H02J,H02K,H02L), C026(H02M,H02N,H02O),
 C027(H02P,H02Q,H02R), C028(H02S,H02T,H02U), C029(H02V,H02W,H02X), C02A(H02Y,
 H24,H25), C02B(H02Z,H26,H27), C02C(H02,H28,H29), C02D(H18,H30,H31), C02E(H19,
 H32,H33)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Si01 Si 0.29964(3) 0.02361(3) 0.40197(3) 0.01936(10) Uani 1 1 d . . . . .
Si02 Si 0.62731(3) 0.49482(3) 0.65390(3) 0.01926(10) Uani 1 1 d . . . . .
Si03 Si -0.02723(3) 0.17063(3) 0.73528(3) 0.02028(10) Uani 1 1 d . . . . .
Si04 Si 0.84534(3) 0.43868(3) 0.25589(3) 0.02431(11) Uani 1 1 d . . . . .
Si05 Si 0.32160(4) 0.33016(3) 0.99534(3) 0.02601(11) Uani 1 1 d . . . . .
O007 O 0.54231(8) 0.48416(7) 0.62474(7) 0.0192(2) Uani 1 1 d . . . . .
O008 O 0.34780(8) 0.01678(7) 0.47313(7) 0.0195(2) Uani 1 1 d . . . . .
O009 O 0.07305(8) 0.10473(8) 0.69707(8) 0.0241(2) Uani 1 1 d . . . . .
O00A O 0.34073(9) 0.38962(8) 0.90030(7) 0.0251(3) Uani 1 1 d . . . . .
O00B O 0.74739(9) 0.47292(8) 0.33706(8) 0.0273(3) Uani 1 1 d . . . . .
N00D N 0.15401(9) 0.14685(9) 0.65750(9) 0.0224(3) Uani 1 1 d . . . . .
N00E N 0.59873(10) 0.08002(9) 0.32073(9) 0.0241(3) Uani 1 1 d . . . . .
N00F N 0.37883(10) 0.34352(9) 0.82734(9) 0.0244(3) Uani 1 1 d . . . . .
N00G N 0.69406(10) 0.40853(9) 0.39333(9) 0.0242(3) Uani 1 1 d . . . . .
C00H C 0.45280(11) 0.36705(10) 0.67339(10) 0.0186(3) Uani 1 1 d . . . . .
C00I C 0.31653(11) 0.11990(10) 0.56888(10) 0.0185(3) Uani 1 1 d . . . . .
C00J C 0.37754(11) 0.07725(9) 0.49819(10) 0.0174(3) Uani 1 1 d . . . . .
C00K C 0.51930(11) 0.41416(10) 0.60762(10) 0.0177(3) Uani 1 1 d . . . . .
C00L C 0.53438(11) 0.32098(10) 0.50703(10) 0.0178(3) Uani 1 1 d . . . . .
H00L H 0.562532 0.305261 0.450392 0.021 Uiso 1 1 calc R U . . .
C00M C 0.46791(11) 0.27353(10) 0.57088(10) 0.0175(3) Uani 1 1 d . . . . .
C00N C 0.34667(11) 0.18305(10) 0.59250(10) 0.0182(3) Uani 1 1 d . . . . .
H00N H 0.304706 0.212679 0.639779 0.022 Uiso 1 1 calc R U . . .
C00O C 0.56036(11) 0.39066(10) 0.52435(10) 0.0177(3) Uani 1 1 d . . . . .
C00P C 0.42866(11) 0.29728(10) 0.65406(10) 0.0187(3) Uani 1 1 d . . . . .
H00P H 0.384439 0.265095 0.698509 0.022 Uiso 1 1 calc R U . . .
C00Q C 0.46934(11) 0.09507(10) 0.45410(10) 0.0180(3) Uani 1 1 d . . . . .
C00R C 0.53224(11) 0.04675(10) 0.38279(10) 0.0194(3) Uani 1 1 d . . . . .
H00R H 0.523495 -0.009727 0.382740 0.023 Uiso 1 1 calc R U . . .
C00S C 0.43715(11) 0.20359(10) 0.54812(10) 0.0180(3) Uani 1 1 d . . . . .
C00T C 0.62785(11) 0.44214(10) 0.45653(10) 0.0196(3) Uani 1 1 d . . . . .
H00T H 0.622024 0.501210 0.459853 0.024 Uiso 1 1 calc R U . . .
C00U C 0.49797(11) 0.15763(10) 0.47984(10) 0.0183(3) Uani 1 1 d . . . . .
H00U H 0.560401 0.169324 0.450232 0.022 Uiso 1 1 calc R U . . .
C00V C -0.04873(12) 0.24320(11) 0.64522(11) 0.0237(3) Uani 1 1 d . . . . .
H00V H -0.112369 0.275527 0.671140 0.028 Uiso 1 1 calc R U . . .
C00W C -0.11272(12) 0.09138(11) 0.79116(11) 0.0245(3) Uani 1 1 d . . . . .
H00W H -0.108011 0.070284 0.847382 0.029 Uiso 1 1 calc R U . . .
C00X C 0.22218(12) -0.06263(11) 0.44660(12) 0.0249(3) Uani 1 1 d . . . . .
H00X H 0.213962 -0.078555 0.397324 0.030 Uiso 1 1 calc R U . . .
C00Y C 0.41001(11) 0.39495(10) 0.75953(10) 0.0205(3) Uani 1 1 d . . . . .
H00Y H 0.405388 0.453341 0.764958 0.025 Uiso 1 1 calc R U . . .
C00Z C 0.57613(12) 0.58554(11) 0.72203(11) 0.0235(3) Uani 1 1 d . . . . .
H00Z H 0.629420 0.609035 0.722130 0.028 Uiso 1 1 calc R U . . .
C010 C 0.22303(11) 0.09529(10) 0.61583(10) 0.0203(3) Uani 1 1 d . . . . .
H010 H 0.213702 0.039191 0.615124 0.024 Uiso 1 1 calc R U . . .
C011 C -0.21431(12) 0.13156(12) 0.81231(12) 0.0285(4) Uani 1 1 d . . . . .
H01A H -0.227796 0.181452 0.842536 0.043 Uiso 1 1 calc R U . . .
H01B H -0.255958 0.089972 0.848789 0.043 Uiso 1 1 calc R U . . .
H01C H -0.223956 0.148863 0.759075 0.043 Uiso 1 1 calc R U . . .
C012 C 0.39622(12) 0.00235(11) 0.29415(11) 0.0239(3) Uani 1 1 d . . . . .
H012 H 0.444031 0.039550 0.283256 0.029 Uiso 1 1 calc R U . . .
C013 C -0.01970(12) 0.23445(12) 0.81186(12) 0.0271(4) Uani 1 1 d . . . . .
H013 H 0.038319 0.261756 0.780222 0.033 Uiso 1 1 calc R U . . .
C014 C 0.73416(12) 0.52077(11) 0.55492(11) 0.0243(3) Uani 1 1 d . . . . .
H014 H 0.750084 0.475180 0.517002 0.029 Uiso 1 1 calc R U . . .
C015 C 0.67543(13) 0.17077(12) 0.13758(11) 0.0291(4) Uani 1 1 d . . . . .
H015 H 0.671454 0.207751 0.179762 0.035 Uiso 1 1 calc R U . . .
C016 C 0.23372(13) 0.13436(11) 0.39820(12) 0.0260(4) Uani 1 1 d . . . . .
H016 H 0.196092 0.145734 0.459101 0.031 Uiso 1 1 calc R U . . .
C017 C 0.51325(13) 0.56041(12) 0.81640(11) 0.0286(4) Uani 1 1 d . . . . .
H01D H 0.460396 0.536318 0.818933 0.043 Uiso 1 1 calc R U . . .
H01E H 0.490275 0.610871 0.847272 0.043 Uiso 1 1 calc R U . . .
H01F H 0.549125 0.518067 0.842945 0.043 Uiso 1 1 calc R U . . .
C018 C 0.65234(13) 0.38982(11) 0.71397(12) 0.0248(3) Uani 1 1 d . . . . .
H018 H 0.590518 0.373008 0.755119 0.030 Uiso 1 1 calc R U . . .
C019 C 0.70709(14) 0.39232(12) 0.76812(13) 0.0307(4) Uani 1 1 d . . . . .
H01G H 0.771059 0.401840 0.730123 0.046 Uiso 1 1 calc R U . . .
H01H H 0.707925 0.338110 0.804273 0.046 Uiso 1 1 calc R U . . .
H01I H 0.677141 0.438609 0.804459 0.046 Uiso 1 1 calc R U . . .
C01A C 0.87248(13) 0.54067(12) 0.18341(12) 0.0297(4) Uani 1 1 d . . . . .
H01J H 0.834491 0.549099 0.148511 0.036 Uiso 1 1 calc R U . . .
C01B C 0.72083(13) 0.60587(11) 0.50196(12) 0.0286(4) Uani 1 1 d . . . . .
H01K H 0.663984 0.609943 0.492247 0.043 Uiso 1 1 calc R U . . .
H01L H 0.774435 0.609088 0.446707 0.043 Uiso 1 1 calc R U . . .
H01M H 0.715569 0.652818 0.533154 0.043 Uiso 1 1 calc R U . . .
C01C C 0.81917(14) 0.35976(12) 0.20467(12) 0.0307(4) Uani 1 1 d . . . . .
H01N H 0.802750 0.309070 0.248235 0.037 Uiso 1 1 calc R U . . .
C01D C 0.12401(13) -0.03659(13) 0.51379(13) 0.0320(4) Uani 1 1 d . . . . .
H01O H 0.128945 -0.019856 0.563163 0.048 Uiso 1 1 calc R U . . .
H01P H 0.088436 -0.084730 0.532536 0.048 Uiso 1 1 calc R U . . .
H01Q H 0.092183 0.011394 0.488430 0.048 Uiso 1 1 calc R U . . .
C01E C 0.52178(14) 0.65818(11) 0.68329(12) 0.0291(4) Uani 1 1 d . . . . .
H01R H 0.562568 0.676872 0.624407 0.044 Uiso 1 1 calc R U . . .
H01S H 0.500206 0.705967 0.717755 0.044 Uiso 1 1 calc R U . . .
H01T H 0.468068 0.637830 0.683111 0.044 Uiso 1 1 calc R U . . .
C01F C 0.44602(13) -0.08958(12) 0.29094(12) 0.0305(4) Uani 1 1 d . . . . .
H01U H 0.464853 -0.105831 0.339239 0.046 Uiso 1 1 calc R U . . .
H01V H 0.501253 -0.093621 0.236992 0.046 Uiso 1 1 calc R U . . .
H01W H 0.403680 -0.127847 0.294528 0.046 Uiso 1 1 calc R U . . .
C01G C 0.16444(14) 0.14645(13) 0.35550(13) 0.0342(4) Uani 1 1 d . . . . .
H01X H 0.198661 0.141078 0.294139 0.051 Uiso 1 1 calc R U . . .
H01Y H 0.127950 0.202994 0.363292 0.051 Uiso 1 1 calc R U . . .
H H 0.122564 0.102987 0.381852 0.051 Uiso 1 1 calc R U . . .
C01H C -0.04954(14) 0.19475(13) 0.57727(12) 0.0310(4) Uani 1 1 d . . . . .
H01Z H 0.011010 0.160128 0.551796 0.047 Uiso 1 1 calc R U . . .
HA H -0.061709 0.235374 0.532490 0.047 Uiso 1 1 calc R U . . .
HB H -0.098430 0.157780 0.604105 0.047 Uiso 1 1 calc R U . . .
C01I C -0.10028(14) 0.30675(12) 0.84154(13) 0.0318(4) Uani 1 1 d . . . . .
H01 H -0.159185 0.283039 0.871222 0.048 Uiso 1 1 calc R U . . .
HC H -0.101929 0.345983 0.791665 0.048 Uiso 1 1 calc R U . . .
HD H -0.091201 0.337410 0.880684 0.048 Uiso 1 1 calc R U . . .
C01J C 0.69986(15) 0.31916(12) 0.65458(14) 0.0345(4) Uani 1 1 d . . . . .
H1 H 0.662320 0.315897 0.623075 0.052 Uiso 1 1 calc R U . . .
HE H 0.705661 0.264631 0.688933 0.052 Uiso 1 1 calc R U . . .
HF H 0.761866 0.331909 0.613898 0.052 Uiso 1 1 calc R U . . .
C01K C 0.01906(14) 0.30932(12) 0.60209(13) 0.0331(4) Uani 1 1 d . . . . .
H2 H 0.017713 0.341387 0.645567 0.050 Uiso 1 1 calc R U . . .
HG H 0.000539 0.348400 0.559872 0.050 Uiso 1 1 calc R U . . .
HH H 0.082205 0.280389 0.573288 0.050 Uiso 1 1 calc R U . . .
C01L C 0.36461(14) 0.02677(14) 0.21944(12) 0.0348(4) Uani 1 1 d . . . . .
H3 H 0.312518 -0.003497 0.230703 0.052 Uiso 1 1 calc R U . . .
HI H 0.416486 0.011161 0.166127 0.052 Uiso 1 1 calc R U . . .
HJ H 0.344727 0.088197 0.213956 0.052 Uiso 1 1 calc R U . . .
C01M C 0.24138(13) 0.25241(12) 1.01144(11) 0.0282(4) Uani 1 1 d . . . . .
H4 H 0.276532 0.211902 0.967448 0.034 Uiso 1 1 calc R U . . .
C01N C -0.09033(13) 0.01257(12) 0.74411(14) 0.0325(4) Uani 1 1 d . . . . .
H5 H -0.096384 0.029681 0.689211 0.049 Uiso 1 1 calc R U . . .
HK H -0.133835 -0.027951 0.779338 0.049 Uiso 1 1 calc R U . . .
HL H -0.026518 -0.014227 0.733784 0.049 Uiso 1 1 calc R U . . .
C01O C 0.81923(13) 0.51824(14) 0.57602(13) 0.0337(4) Uani 1 1 d . . . . .
H6 H 0.803539 0.556695 0.619296 0.051 Uiso 1 1 calc R U . . .
HM H 0.871479 0.536226 0.523929 0.051 Uiso 1 1 calc R U . . .
HN H 0.836743 0.460191 0.598249 0.051 Uiso 1 1 calc R U . . .
C01P C 0.29871(15) 0.20319(12) 0.35704(14) 0.0344(4) Uani 1 1 d . . . . .
H7 H 0.339617 0.198611 0.387168 0.052 Uiso 1 1 calc R U . . .
HO H 0.261428 0.259483 0.361107 0.052 Uiso 1 1 calc R U . . .
HP H 0.336489 0.195338 0.296639 0.052 Uiso 1 1 calc R U . . .
C01Q C 0.26686(14) -0.14366(12) 0.48484(13) 0.0315(4) Uani 1 1 d . . . . .
H8 H 0.328828 -0.161950 0.442263 0.047 Uiso 1 1 calc R U . . .
HQ H 0.227787 -0.188837 0.500743 0.047 Uiso 1 1 calc R U . . .
HR H 0.272380 -0.131726 0.535858 0.047 Uiso 1 1 calc R U . . .
C01R C 0.83434(14) 0.05965(12) 0.19073(12) 0.0308(4) Uani 1 1 d . . . . .
H9 H 0.846413 0.000850 0.217832 0.037 Uiso 1 1 calc R U . . .
C01S C 0.84306(15) 0.61907(12) 0.23218(13) 0.0347(4) Uani 1 1 d . . . . .
H10 H 0.776694 0.622538 0.269815 0.052 Uiso 1 1 calc R U . . .
HS H 0.854274 0.670420 0.191145 0.052 Uiso 1 1 calc R U . . .
HT H 0.879424 0.614292 0.266698 0.052 Uiso 1 1 calc R U . . .
C01T C 0.26266(16) 0.41367(14) 1.07238(13) 0.0386(5) Uani 1 1 d . . . . .
H11 H 0.195671 0.423683 1.081156 0.046 Uiso 1 1 calc R U . . .
C01U C 0.73659(15) 0.21098(14) 0.04905(13) 0.0365(4) Uani 1 1 d . . . . .
H12 H 0.745946 0.175117 0.005377 0.055 Uiso 1 1 calc R U . . .
HU H 0.796988 0.215933 0.048371 0.055 Uiso 1 1 calc R U . . .
HV H 0.705921 0.267576 0.036806 0.055 Uiso 1 1 calc R U . . .
C01V C 0.92383(14) 0.07423(15) 0.11237(14) 0.0385(5) Uani 1 1 d . . . . .
H13 H 0.917930 0.132894 0.085765 0.058 Uiso 1 1 calc R U . . .
HW H 0.934983 0.034919 0.071067 0.058 Uiso 1 1 calc R U . . .
HX H 0.976120 0.064244 0.129899 0.058 Uiso 1 1 calc R U . . .
C01W C 0.81595(15) 0.11927(13) 0.25753(13) 0.0349(4) Uani 1 1 d . . . . .
H14 H 0.870462 0.112298 0.271496 0.052 Uiso 1 1 calc R U . . .
HY H 0.761601 0.105253 0.309537 0.052 Uiso 1 1 calc R U . . .
HZ H 0.804042 0.178291 0.234177 0.052 Uiso 1 1 calc R U . . .
C01X C 0.43457(15) 0.27308(14) 0.99950(13) 0.0366(4) Uani 1 1 d . . . . .
H15 H 0.421163 0.250415 1.060686 0.044 Uiso 1 1 calc R U . . .
C01Y C 0.57549(15) 0.17458(14) 0.14540(13) 0.0363(4) Uani 1 1 d . . . . .
H16 H 0.550193 0.233757 0.134144 0.054 Uiso 1 1 calc R U . . .
H20 H 0.536800 0.151516 0.203400 0.054 Uiso 1 1 calc R U . . .
H21 H 0.575710 0.140895 0.103631 0.054 Uiso 1 1 calc R U . . .
C01Z C 0.15590(15) 0.29562(14) 0.99423(15) 0.0397(5) Uani 1 1 d . . . . .
H17 H 0.119844 0.337016 1.035278 0.059 Uiso 1 1 calc R U . . .
H22 H 0.117165 0.252727 1.000560 0.059 Uiso 1 1 calc R U . . .
H23 H 0.175867 0.324830 0.935806 0.059 Uiso 1 1 calc R U . . .
C020 C 0.75383(16) -0.02199(15) 0.09576(14) 0.0400(5) Uani 1 1 d . . . . .
H020 H 0.817928 -0.018126 0.050375 0.048 Uiso 1 1 calc R U . . .
C021 C -0.00815(15) 0.17783(15) 0.88871(13) 0.0382(5) Uani 1 1 d . . . . .
H02A H 0.005234 0.211841 0.922513 0.057 Uiso 1 1 calc R U . . .
H02B H 0.043412 0.132001 0.868421 0.057 Uiso 1 1 calc R U . . .
H02C H -0.065702 0.153340 0.924467 0.057 Uiso 1 1 calc R U . . .
C022 C 0.97479(15) 0.53654(15) 0.11933(13) 0.0404(5) Uani 1 1 d . . . . .
H02D H 1.014994 0.529072 0.150593 0.061 Uiso 1 1 calc R U . . .
H02E H 0.983761 0.589452 0.080463 0.061 Uiso 1 1 calc R U . . .
H02F H 0.990806 0.488456 0.086097 0.061 Uiso 1 1 calc R U . . .
C023 C 0.93940(14) 0.38815(14) 0.29455(13) 0.0367(4) Uani 1 1 d . . . . .
H023 H 0.997404 0.375286 0.242659 0.044 Uiso 1 1 calc R U . . .
C024 C 0.73441(17) 0.39371(14) 0.18351(16) 0.0434(5) Uani 1 1 d . . . . .
H02G H 0.680930 0.409852 0.235620 0.065 Uiso 1 1 calc R U . . .
H02H H 0.720204 0.349529 0.160678 0.065 Uiso 1 1 calc R U . . .
H02I H 0.747604 0.443565 0.140634 0.065 Uiso 1 1 calc R U . . .
C025 C 0.2642(2) 0.38209(17) 1.16133(13) 0.0506(6) Uani 1 1 d . . . . .
H02J H 0.238667 0.328082 1.182872 0.076 Uiso 1 1 calc R U . . .
H02K H 0.226556 0.424337 1.201006 0.076 Uiso 1 1 calc R U . . .
H02L H 0.328503 0.373749 1.156698 0.076 Uiso 1 1 calc R U . . .
C026 C 0.50725(16) 0.33372(17) 0.97223(15) 0.0464(6) Uani 1 1 d . . . . .
H02M H 0.518528 0.360829 0.913900 0.070 Uiso 1 1 calc R U . . .
H02N H 0.565460 0.301657 0.973754 0.070 Uiso 1 1 calc R U . . .
H02O H 0.484203 0.377415 1.011620 0.070 Uiso 1 1 calc R U . . .
C027 C 0.2122(2) 0.19872(16) 1.09905(15) 0.0509(6) Uani 1 1 d . . . . .
H02P H 0.267824 0.170929 1.108668 0.076 Uiso 1 1 calc R U . . .
H02Q H 0.176327 0.155444 1.100329 0.076 Uiso 1 1 calc R U . . .
H02R H 0.173775 0.235496 1.144139 0.076 Uiso 1 1 calc R U . . .
C028 C 0.75573(17) -0.11109(14) 0.14706(16) 0.0447(5) Uani 1 1 d . . . . .
H02S H 0.691991 -0.121174 0.185245 0.067 Uiso 1 1 calc R U . . .
H02T H 0.792178 -0.113960 0.181158 0.067 Uiso 1 1 calc R U . . .
H02U H 0.784229 -0.154507 0.107241 0.067 Uiso 1 1 calc R U . . .
C029 C 0.6879(2) -0.01160(16) 0.05002(16) 0.0498(6) Uani 1 1 d . . . . .
H02V H 0.706084 -0.057551 0.013786 0.075 Uiso 1 1 calc R U . . .
H02W H 0.691573 0.043298 0.014354 0.075 Uiso 1 1 calc R U . . .
H02X H 0.623977 -0.013890 0.092696 0.075 Uiso 1 1 calc R U . . .
C02A C 0.90299(17) 0.32855(16) 0.12688(15) 0.0488(6) Uani 1 1 d . . . . .
H02Y H 0.920879 0.376267 0.081978 0.073 Uiso 1 1 calc R U . . .
H24 H 0.886838 0.284702 0.105219 0.073 Uiso 1 1 calc R U . . .
H25 H 0.955137 0.304628 0.143413 0.073 Uiso 1 1 calc R U . . .
C02B C 0.96101(18) 0.44704(18) 0.34165(16) 0.0513(6) Uani 1 1 d . . . . .
H02Z H 0.983345 0.497576 0.302616 0.077 Uiso 1 1 calc R U . . .
H26 H 1.009100 0.417007 0.361556 0.077 Uiso 1 1 calc R U . . .
H27 H 0.904426 0.464247 0.390952 0.077 Uiso 1 1 calc R U . . .
C02C C 0.47470(18) 0.19697(17) 0.94730(18) 0.0535(6) Uani 1 1 d . . . . .
H02 H 0.429746 0.156204 0.968969 0.080 Uiso 1 1 calc R U . . .
H28 H 0.532706 0.169451 0.952616 0.080 Uiso 1 1 calc R U . . .
H29 H 0.487338 0.216547 0.886915 0.080 Uiso 1 1 calc R U . . .
C02D C 0.91701(19) 0.30313(17) 0.35054(18) 0.0569(7) Uani 1 1 d . . . . .
H18 H 0.861243 0.313355 0.402965 0.085 Uiso 1 1 calc R U . . .
H30 H 0.969625 0.276709 0.365592 0.085 Uiso 1 1 calc R U . . .
H31 H 0.905912 0.265187 0.318704 0.085 Uiso 1 1 calc R U . . .
C02E C 0.2981(2) 0.50027(15) 1.03915(15) 0.0511(6) Uani 1 1 d . . . . .
H19 H 0.362698 0.494623 1.032894 0.077 Uiso 1 1 calc R U . . .
H32 H 0.259271 0.541251 1.079922 0.077 Uiso 1 1 calc R U . . .
H33 H 0.294839 0.520282 0.983403 0.077 Uiso 1 1 calc R U . . .
Si1 Si 0.72833(3) 0.06147(3) 0.16864(3) 0.02675(11) Uani 1 1 d D . . . .
O10 O 0.64752(8) 0.02088(7) 0.25975(6) 0.0276(3) Uani 1 1 d 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
Si01 O008 1.6857(12) . ?
Si01 C00X 1.8849(17) . ?
Si01 C012 1.8925(18) . ?
Si01 C016 1.8931(18) . ?
Si02 O007 1.6842(12) . ?
Si02 C00Z 1.8848(17) . ?
Si02 C014 1.8928(18) . ?
Si02 C018 1.8853(17) . ?
Si03 O009 1.6821(13) . ?
Si03 C00V 1.8836(17) . ?
Si03 C00W 1.8884(17) . ?
Si03 C013 1.8765(18) . ?
Si04 O00B 1.6791(13) . ?
Si04 C01A 1.8823(19) . ?
Si04 C01C 1.878(2) . ?
Si04 C023 1.882(2) . ?
Si05 O00A 1.6845(13) . ?
Si05 C01M 1.8729(19) . ?
Si05 C01T 1.893(2) . ?
Si05 C01X 1.883(2) . ?
O007 C00K 1.3716(18) . ?
O008 C00J 1.3718(18) . ?
O009 N00D 1.4274(17) . ?
O00A N00F 1.4274(17) . ?
O00B N00G 1.4273(17) . ?
N00D C010 1.271(2) . ?
N00E C00R 1.275(2) . ?
N00E O10 1.4196(17) . ?
N00F C00Y 1.277(2) . ?
N00G C00T 1.275(2) . ?
C00H C00K 1.410(2) . ?
C00H C00P 1.397(2) . ?
C00H C00Y 1.469(2) . ?
C00I C00J 1.400(2) . ?
C00I C00N 1.398(2) . ?
C00I C010 1.465(2) . ?
C00J C00Q 1.401(2) . ?
C00K C00O 1.399(2) . ?
C00L H00L 0.9500 . ?
C00L C00M 1.400(2) . ?
C00L C00O 1.394(2) . ?
C00M C00P 1.400(2) . ?
C00M C00S 1.490(2) . ?
C00N H00N 0.9500 . ?
C00N C00S 1.397(2) . ?
C00O C00T 1.471(2) . ?
C00P H00P 0.9500 . ?
C00Q C00R 1.463(2) . ?
C00Q C00U 1.396(2) . ?
C00R H00R 0.9500 . ?
C00S C00U 1.400(2) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V H00V 1.0000 . ?
C00V C01H 1.533(2) . ?
C00V C01K 1.535(2) . ?
C00W H00W 1.0000 . ?
C00W C011 1.537(2) . ?
C00W C01N 1.538(3) . ?
C00X H00X 1.0000 . ?
C00X C01D 1.540(3) . ?
C00X C01Q 1.541(3) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 1.0000 . ?
C00Z C017 1.542(2) . ?
C00Z C01E 1.543(2) . ?
C010 H010 0.9500 . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
C012 H012 1.0000 . ?
C012 C01F 1.538(2) . ?
C012 C01L 1.540(2) . ?
C013 H013 1.0000 . ?
C013 C01I 1.534(3) . ?
C013 C021 1.529(3) . ?
C014 H014 1.0000 . ?
C014 C01B 1.537(2) . ?
C014 C01O 1.542(2) . ?
C015 H015 1.0000 . ?
C015 C01U 1.533(3) . ?
C015 C01Y 1.536(3) . ?
C015 Si1 1.888(2) . ?
C016 H016 1.0000 . ?
C016 C01G 1.538(2) . ?
C016 C01P 1.538(3) . ?
C017 H01D 0.9800 . ?
C017 H01E 0.9800 . ?
C017 H01F 0.9800 . ?
C018 H018 1.0000 . ?
C018 C019 1.539(2) . ?
C018 C01J 1.538(3) . ?
C019 H01G 0.9800 . ?
C019 H01H 0.9800 . ?
C019 H01I 0.9800 . ?
C01A H01J 1.0000 . ?
C01A C01S 1.536(3) . ?
C01A C022 1.538(3) . ?
C01B H01K 0.9800 . ?
C01B H01L 0.9800 . ?
C01B H01M 0.9800 . ?
C01C H01N 1.0000 . ?
C01C C024 1.524(3) . ?
C01C C02A 1.524(3) . ?
C01D H01O 0.9800 . ?
C01D H01P 0.9800 . ?
C01D H01Q 0.9800 . ?
C01E H01R 0.9800 . ?
C01E H01S 0.9800 . ?
C01E H01T 0.9800 . ?
C01F H01U 0.9800 . ?
C01F H01V 0.9800 . ?
C01F H01W 0.9800 . ?
C01G H01X 0.9800 . ?
C01G H01Y 0.9800 . ?
C01G H 0.9800 . ?
C01H H01Z 0.9800 . ?
C01H HA 0.9800 . ?
C01H HB 0.9800 . ?
C01I H01 0.9800 . ?
C01I HC 0.9800 . ?
C01I HD 0.9800 . ?
C01J H1 0.9800 . ?
C01J HE 0.9800 . ?
C01J HF 0.9800 . ?
C01K H2 0.9800 . ?
C01K HG 0.9800 . ?
C01K HH 0.9800 . ?
C01L H3 0.9800 . ?
C01L HI 0.9800 . ?
C01L HJ 0.9800 . ?
C01M H4 1.0000 . ?
C01M C01Z 1.528(3) . ?
C01M C027 1.534(3) . ?
C01N H5 0.9800 . ?
C01N HK 0.9800 . ?
C01N HL 0.9800 . ?
C01O H6 0.9800 . ?
C01O HM 0.9800 . ?
C01O HN 0.9800 . ?
C01P H7 0.9800 . ?
C01P HO 0.9800 . ?
C01P HP 0.9800 . ?
C01Q H8 0.9800 . ?
C01Q HQ 0.9800 . ?
C01Q HR 0.9800 . ?
C01R H9 1.0000 . ?
C01R C01V 1.524(3) . ?
C01R C01W 1.537(3) . ?
C01R Si1 1.883(2) . ?
C01S H10 0.9800 . ?
C01S HS 0.9800 . ?
C01S HT 0.9800 . ?
C01T H11 1.0000 . ?
C01T C025 1.541(3) . ?
C01T C02E 1.534(3) . ?
C01U H12 0.9800 . ?
C01U HU 0.9800 . ?
C01U HV 0.9800 . ?
C01V H13 0.9800 . ?
C01V HW 0.9800 . ?
C01V HX 0.9800 . ?
C01W H14 0.9800 . ?
C01W HY 0.9800 . ?
C01W HZ 0.9800 . ?
C01X H15 1.0000 . ?
C01X C026 1.533(3) . ?
C01X C02C 1.531(3) . ?
C01Y H16 0.9800 . ?
C01Y H20 0.9800 . ?
C01Y H21 0.9800 . ?
C01Z H17 0.9800 . ?
C01Z H22 0.9800 . ?
C01Z H23 0.9800 . ?
C020 H020 1.0000 . ?
C020 C028 1.549(3) . ?
C020 C029 1.534(3) . ?
C020 Si1 1.884(2) . ?
C021 H02A 0.9800 . ?
C021 H02B 0.9800 . ?
C021 H02C 0.9800 . ?
C022 H02D 0.9800 . ?
C022 H02E 0.9800 . ?
C022 H02F 0.9800 . ?
C023 H023 1.0000 . ?
C023 C02B 1.530(3) . ?
C023 C02D 1.539(3) . ?
C024 H02G 0.9800 . ?
C024 H02H 0.9800 . ?
C024 H02I 0.9800 . ?
C025 H02J 0.9800 . ?
C025 H02K 0.9800 . ?
C025 H02L 0.9800 . ?
C026 H02M 0.9800 . ?
C026 H02N 0.9800 . ?
C026 H02O 0.9800 . ?
C027 H02P 0.9800 . ?
C027 H02Q 0.9800 . ?
C027 H02R 0.9800 . ?
C028 H02S 0.9800 . ?
C028 H02T 0.9800 . ?
C028 H02U 0.9800 . ?
C029 H02V 0.9800 . ?
C029 H02W 0.9800 . ?
C029 H02X 0.9800 . ?
C02A H02Y 0.9800 . ?
C02A H24 0.9800 . ?
C02A H25 0.9800 . ?
C02B H02Z 0.9800 . ?
C02B H26 0.9800 . ?
C02B H27 0.9800 . ?
C02C H02 0.9800 . ?
C02C H28 0.9800 . ?
C02C H29 0.9800 . ?
C02D H18 0.9800 . ?
C02D H30 0.9800 . ?
C02D H31 0.9800 . ?
C02E H19 0.9800 . ?
C02E H32 0.9800 . ?
C02E H33 0.9800 . ?
Si1 O10 1.6809(8) . ?

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
O008 Si01 C00X 103.77(7) . . ?
O008 Si01 C012 108.34(7) . . ?
O008 Si01 C016 107.48(7) . . ?
C00X Si01 C012 111.58(8) . . ?
C00X Si01 C016 113.51(8) . . ?
C012 Si01 C016 111.64(8) . . ?
O007 Si02 C00Z 104.16(7) . . ?
O007 Si02 C014 109.54(7) . . ?
O007 Si02 C018 106.33(7) . . ?
C00Z Si02 C014 111.48(8) . . ?
C00Z Si02 C018 113.93(8) . . ?
C018 Si02 C014 110.98(8) . . ?
O009 Si03 C00V 110.70(7) . . ?
O009 Si03 C00W 100.63(7) . . ?
O009 Si03 C013 108.45(7) . . ?
C00V Si03 C00W 113.83(8) . . ?
C013 Si03 C00V 110.29(8) . . ?
C013 Si03 C00W 112.46(8) . . ?
O00B Si04 C01A 101.18(8) . . ?
O00B Si04 C01C 109.01(8) . . ?
O00B Si04 C023 111.17(8) . . ?
C01C Si04 C01A 112.09(9) . . ?
C01C Si04 C023 109.86(9) . . ?
C023 Si04 C01A 113.21(9) . . ?
O00A Si05 C01M 108.91(7) . . ?
O00A Si05 C01T 101.43(8) . . ?
O00A Si05 C01X 110.65(8) . . ?
C01M Si05 C01T 111.37(9) . . ?
C01M Si05 C01X 110.68(9) . . ?
C01X Si05 C01T 113.39(10) . . ?
C00K O007 Si02 131.27(10) . . ?
C00J O008 Si01 131.49(10) . . ?
N00D O009 Si03 113.96(10) . . ?
N00F O00A Si05 115.57(10) . . ?
N00G O00B Si04 115.74(10) . . ?
C010 N00D O009 109.10(13) . . ?
C00R N00E O10 109.03(13) . . ?
C00Y N00F O00A 109.09(13) . . ?
C00T N00G O00B 108.94(13) . . ?
C00K C00H C00Y 118.24(14) . . ?
C00P C00H C00K 119.12(14) . . ?
C00P C00H C00Y 122.63(14) . . ?
C00J C00I C010 117.91(14) . . ?
C00N C00I C00J 119.46(14) . . ?
C00N C00I C010 122.63(15) . . ?
O008 C00J C00I 119.88(14) . . ?
O008 C00J C00Q 120.01(14) . . ?
C00I C00J C00Q 120.11(14) . . ?
O007 C00K C00H 120.07(14) . . ?
O007 C00K C00O 119.90(14) . . ?
C00O C00K C00H 120.01(14) . . ?
C00M C00L H00L 119.1 . . ?
C00O C00L H00L 119.1 . . ?
C00O C00L C00M 121.75(14) . . ?
C00L C00M C00P 117.90(14) . . ?
C00L C00M C00S 119.87(14) . . ?
C00P C00M C00S 122.13(14) . . ?
C00I C00N H00N 119.3 . . ?
C00S C00N C00I 121.48(15) . . ?
C00S C00N H00N 119.3 . . ?
C00K C00O C00T 118.87(14) . . ?
C00L C00O C00K 119.47(14) . . ?
C00L C00O C00T 121.62(14) . . ?
C00H C00P C00M 121.73(15) . . ?
C00H C00P H00P 119.1 . . ?
C00M C00P H00P 119.1 . . ?
C00J C00Q C00R 118.60(14) . . ?
C00U C00Q C00J 119.17(15) . . ?
C00U C00Q C00R 122.23(14) . . ?
N00E C00R C00Q 120.35(15) . . ?
N00E C00R H00R 119.8 . . ?
C00Q C00R H00R 119.8 . . ?
C00N C00S C00M 121.42(14) . . ?
C00N C00S C00U 117.94(14) . . ?
C00U C00S C00M 120.63(14) . . ?
N00G C00T C00O 120.87(15) . . ?
N00G C00T H00T 119.6 . . ?
C00O C00T H00T 119.6 . . ?
C00Q C00U C00S 121.77(15) . . ?
C00Q C00U H00U 119.1 . . ?
C00S C00U H00U 119.1 . . ?
Si03 C00V H00V 106.7 . . ?
C01H C00V Si03 112.88(12) . . ?
C01H C00V H00V 106.7 . . ?
C01H C00V C01K 109.83(15) . . ?
C01K C00V Si03 113.49(12) . . ?
C01K C00V H00V 106.7 . . ?
Si03 C00W H00W 106.3 . . ?
C011 C00W Si03 113.03(12) . . ?
C011 C00W H00W 106.3 . . ?
C011 C00W C01N 110.26(15) . . ?
C01N C00W Si03 114.11(12) . . ?
C01N C00W H00W 106.3 . . ?
Si01 C00X H00X 106.8 . . ?
C01D C00X Si01 115.08(12) . . ?
C01D C00X H00X 106.8 . . ?
C01D C00X C01Q 108.45(15) . . ?
C01Q C00X Si01 112.39(12) . . ?
C01Q C00X H00X 106.8 . . ?
N00F C00Y C00H 122.35(15) . . ?
N00F C00Y H00Y 118.8 . . ?
C00H C00Y H00Y 118.8 . . ?
Si02 C00Z H00Z 107.0 . . ?
C017 C00Z Si02 114.74(12) . . ?
C017 C00Z H00Z 107.0 . . ?
C017 C00Z C01E 109.03(15) . . ?
C01E C00Z Si02 111.56(11) . . ?
C01E C00Z H00Z 107.0 . . ?
N00D C010 C00I 121.91(15) . . ?
N00D C010 H010 119.0 . . ?
C00I C010 H010 119.0 . . ?
C00W C011 H01A 109.5 . . ?
C00W C011 H01B 109.5 . . ?
C00W C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
Si01 C012 H012 106.6 . . ?
C01F C012 Si01 113.98(12) . . ?
C01F C012 H012 106.6 . . ?
C01F C012 C01L 109.25(15) . . ?
C01L C012 Si01 113.38(12) . . ?
C01L C012 H012 106.6 . . ?
Si03 C013 H013 106.6 . . ?
C01I C013 Si03 114.21(12) . . ?
C01I C013 H013 106.6 . . ?
C021 C013 Si03 111.71(14) . . ?
C021 C013 H013 106.6 . . ?
C021 C013 C01I 110.75(16) . . ?
Si02 C014 H014 106.8 . . ?
C01B C014 Si02 114.84(12) . . ?
C01B C014 H014 106.8 . . ?
C01B C014 C01O 108.96(15) . . ?
C01O C014 Si02 112.15(12) . . ?
C01O C014 H014 106.8 . . ?
C01U C015 H015 106.1 . . ?
C01U C015 C01Y 110.79(16) . . ?
C01U C015 Si1 113.24(14) . . ?
C01Y C015 H015 106.1 . . ?
C01Y C015 Si1 113.83(13) . . ?
Si1 C015 H015 106.1 . . ?
Si01 C016 H016 106.4 . . ?
C01G C016 Si01 115.37(13) . . ?
C01G C016 H016 106.4 . . ?
C01G C016 C01P 109.20(15) . . ?
C01P C016 Si01 112.56(13) . . ?
C01P C016 H016 106.4 . . ?
C00Z C017 H01D 109.5 . . ?
C00Z C017 H01E 109.5 . . ?
C00Z C017 H01F 109.5 . . ?
H01D C017 H01E 109.5 . . ?
H01D C017 H01F 109.5 . . ?
H01E C017 H01F 109.5 . . ?
Si02 C018 H018 106.3 . . ?
C019 C018 Si02 115.00(12) . . ?
C019 C018 H018 106.3 . . ?
C01J C018 Si02 112.00(12) . . ?
C01J C018 H018 106.3 . . ?
C01J C018 C019 110.27(14) . . ?
C018 C019 H01G 109.5 . . ?
C018 C019 H01H 109.5 . . ?
C018 C019 H01I 109.5 . . ?
H01G C019 H01H 109.5 . . ?
H01G C019 H01I 109.5 . . ?
H01H C019 H01I 109.5 . . ?
Si04 C01A H01J 106.4 . . ?
C01S C01A Si04 113.32(13) . . ?
C01S C01A H01J 106.4 . . ?
C01S C01A C022 110.82(16) . . ?
C022 C01A Si04 113.02(14) . . ?
C022 C01A H01J 106.4 . . ?
C014 C01B H01K 109.5 . . ?
C014 C01B H01L 109.5 . . ?
C014 C01B H01M 109.5 . . ?
H01K C01B H01L 109.5 . . ?
H01K C01B H01M 109.5 . . ?
H01L C01B H01M 109.5 . . ?
Si04 C01C H01N 106.7 . . ?
C024 C01C Si04 111.71(14) . . ?
C024 C01C H01N 106.7 . . ?
C02A C01C Si04 112.88(14) . . ?
C02A C01C H01N 106.7 . . ?
C02A C01C C024 111.64(19) . . ?
C00X C01D H01O 109.5 . . ?
C00X C01D H01P 109.5 . . ?
C00X C01D H01Q 109.5 . . ?
H01O C01D H01P 109.5 . . ?
H01O C01D H01Q 109.5 . . ?
H01P C01D H01Q 109.5 . . ?
C00Z C01E H01R 109.5 . . ?
C00Z C01E H01S 109.5 . . ?
C00Z C01E H01T 109.5 . . ?
H01R C01E H01S 109.5 . . ?
H01R C01E H01T 109.5 . . ?
H01S C01E H01T 109.5 . . ?
C012 C01F H01U 109.5 . . ?
C012 C01F H01V 109.5 . . ?
C012 C01F H01W 109.5 . . ?
H01U C01F H01V 109.5 . . ?
H01U C01F H01W 109.5 . . ?
H01V C01F H01W 109.5 . . ?
C016 C01G H01X 109.5 . . ?
C016 C01G H01Y 109.5 . . ?
C016 C01G H 109.5 . . ?
H01X C01G H01Y 109.5 . . ?
H01X C01G H 109.5 . . ?
H01Y C01G H 109.5 . . ?
C00V C01H H01Z 109.5 . . ?
C00V C01H HA 109.5 . . ?
C00V C01H HB 109.5 . . ?
H01Z C01H HA 109.5 . . ?
H01Z C01H HB 109.5 . . ?
HA C01H HB 109.5 . . ?
C013 C01I H01 109.5 . . ?
C013 C01I HC 109.5 . . ?
C013 C01I HD 109.5 . . ?
H01 C01I HC 109.5 . . ?
H01 C01I HD 109.5 . . ?
HC C01I HD 109.5 . . ?
C018 C01J H1 109.5 . . ?
C018 C01J HE 109.5 . . ?
C018 C01J HF 109.5 . . ?
H1 C01J HE 109.5 . . ?
H1 C01J HF 109.5 . . ?
HE C01J HF 109.5 . . ?
C00V C01K H2 109.5 . . ?
C00V C01K HG 109.5 . . ?
C00V C01K HH 109.5 . . ?
H2 C01K HG 109.5 . . ?
H2 C01K HH 109.5 . . ?
HG C01K HH 109.5 . . ?
C012 C01L H3 109.5 . . ?
C012 C01L HI 109.5 . . ?
C012 C01L HJ 109.5 . . ?
H3 C01L HI 109.5 . . ?
H3 C01L HJ 109.5 . . ?
HI C01L HJ 109.5 . . ?
Si05 C01M H4 106.6 . . ?
C01Z C01M Si05 111.78(13) . . ?
C01Z C01M H4 106.6 . . ?
C01Z C01M C027 110.59(18) . . ?
C027 C01M Si05 114.19(14) . . ?
C027 C01M H4 106.6 . . ?
C00W C01N H5 109.5 . . ?
C00W C01N HK 109.5 . . ?
C00W C01N HL 109.5 . . ?
H5 C01N HK 109.5 . . ?
H5 C01N HL 109.5 . . ?
HK C01N HL 109.5 . . ?
C014 C01O H6 109.5 . . ?
C014 C01O HM 109.5 . . ?
C014 C01O HN 109.5 . . ?
H6 C01O HM 109.5 . . ?
H6 C01O HN 109.5 . . ?
HM C01O HN 109.5 . . ?
C016 C01P H7 109.5 . . ?
C016 C01P HO 109.5 . . ?
C016 C01P HP 109.5 . . ?
H7 C01P HO 109.5 . . ?
H7 C01P HP 109.5 . . ?
HO C01P HP 109.5 . . ?
C00X C01Q H8 109.5 . . ?
C00X C01Q HQ 109.5 . . ?
C00X C01Q HR 109.5 . . ?
H8 C01Q HQ 109.5 . . ?
H8 C01Q HR 109.5 . . ?
HQ C01Q HR 109.5 . . ?
C01V C01R H9 105.8 . . ?
C01V C01R C01W 110.70(17) . . ?
C01V C01R Si1 115.94(14) . . ?
C01W C01R H9 105.8 . . ?
C01W C01R Si1 111.96(14) . . ?
Si1 C01R H9 105.8 . . ?
C01A C01S H10 109.5 . . ?
C01A C01S HS 109.5 . . ?
C01A C01S HT 109.5 . . ?
H10 C01S HS 109.5 . . ?
H10 C01S HT 109.5 . . ?
HS C01S HT 109.5 . . ?
Si05 C01T H11 106.2 . . ?
C025 C01T Si05 112.22(16) . . ?
C025 C01T H11 106.2 . . ?
C02E C01T Si05 114.91(15) . . ?
C02E C01T H11 106.2 . . ?
C02E C01T C025 110.45(18) . . ?
C015 C01U H12 109.5 . . ?
C015 C01U HU 109.5 . . ?
C015 C01U HV 109.5 . . ?
H12 C01U HU 109.5 . . ?
H12 C01U HV 109.5 . . ?
HU C01U HV 109.5 . . ?
C01R C01V H13 109.5 . . ?
C01R C01V HW 109.5 . . ?
C01R C01V HX 109.5 . . ?
H13 C01V HW 109.5 . . ?
H13 C01V HX 109.5 . . ?
HW C01V HX 109.5 . . ?
C01R C01W H14 109.5 . . ?
C01R C01W HY 109.5 . . ?
C01R C01W HZ 109.5 . . ?
H14 C01W HY 109.5 . . ?
H14 C01W HZ 109.5 . . ?
HY C01W HZ 109.5 . . ?
Si05 C01X H15 107.1 . . ?
C026 C01X Si05 111.74(16) . . ?
C026 C01X H15 107.1 . . ?
C02C C01X Si05 113.24(15) . . ?
C02C C01X H15 107.1 . . ?
C02C C01X C026 110.3(2) . . ?
C015 C01Y H16 109.5 . . ?
C015 C01Y H20 109.5 . . ?
C015 C01Y H21 109.5 . . ?
H16 C01Y H20 109.5 . . ?
H16 C01Y H21 109.5 . . ?
H20 C01Y H21 109.5 . . ?
C01M C01Z H17 109.5 . . ?
C01M C01Z H22 109.5 . . ?
C01M C01Z H23 109.5 . . ?
H17 C01Z H22 109.5 . . ?
H17 C01Z H23 109.5 . . ?
H22 C01Z H23 109.5 . . ?
C028 C020 H020 107.2 . . ?
C028 C020 Si1 109.14(14) . . ?
C029 C020 H020 107.2 . . ?
C029 C020 C028 110.85(19) . . ?
C029 C020 Si1 114.99(16) . . ?
Si1 C020 H020 107.2 . . ?
C013 C021 H02A 109.5 . . ?
C013 C021 H02B 109.5 . . ?
C013 C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
C01A C022 H02D 109.5 . . ?
C01A C022 H02E 109.5 . . ?
C01A C022 H02F 109.5 . . ?
H02D C022 H02E 109.5 . . ?
H02D C022 H02F 109.5 . . ?
H02E C022 H02F 109.5 . . ?
Si04 C023 H023 107.1 . . ?
C02B C023 Si04 113.05(16) . . ?
C02B C023 H023 107.1 . . ?
C02B C023 C02D 110.3(2) . . ?
C02D C023 Si04 111.93(15) . . ?
C02D C023 H023 107.1 . . ?
C01C C024 H02G 109.5 . . ?
C01C C024 H02H 109.5 . . ?
C01C C024 H02I 109.5 . . ?
H02G C024 H02H 109.5 . . ?
H02G C024 H02I 109.5 . . ?
H02H C024 H02I 109.5 . . ?
C01T C025 H02J 109.5 . . ?
C01T C025 H02K 109.5 . . ?
C01T C025 H02L 109.5 . . ?
H02J C025 H02K 109.5 . . ?
H02J C025 H02L 109.5 . . ?
H02K C025 H02L 109.5 . . ?
C01X C026 H02M 109.5 . . ?
C01X C026 H02N 109.5 . . ?
C01X C026 H02O 109.5 . . ?
H02M C026 H02N 109.5 . . ?
H02M C026 H02O 109.5 . . ?
H02N C026 H02O 109.5 . . ?
C01M C027 H02P 109.5 . . ?
C01M C027 H02Q 109.5 . . ?
C01M C027 H02R 109.5 . . ?
H02P C027 H02Q 109.5 . . ?
H02P C027 H02R 109.5 . . ?
H02Q C027 H02R 109.5 . . ?
C020 C028 H02S 109.5 . . ?
C020 C028 H02T 109.5 . . ?
C020 C028 H02U 109.5 . . ?
H02S C028 H02T 109.5 . . ?
H02S C028 H02U 109.5 . . ?
H02T C028 H02U 109.5 . . ?
C020 C029 H02V 109.5 . . ?
C020 C029 H02W 109.5 . . ?
C020 C029 H02X 109.5 . . ?
H02V C029 H02W 109.5 . . ?
H02V C029 H02X 109.5 . . ?
H02W C029 H02X 109.5 . . ?
C01C C02A H02Y 109.5 . . ?
C01C C02A H24 109.5 . . ?
C01C C02A H25 109.5 . . ?
H02Y C02A H24 109.5 . . ?
H02Y C02A H25 109.5 . . ?
H24 C02A H25 109.5 . . ?
C023 C02B H02Z 109.5 . . ?
C023 C02B H26 109.5 . . ?
C023 C02B H27 109.5 . . ?
H02Z C02B H26 109.5 . . ?
H02Z C02B H27 109.5 . . ?
H26 C02B H27 109.5 . . ?
C01X C02C H02 109.5 . . ?
C01X C02C H28 109.5 . . ?
C01X C02C H29 109.5 . . ?
H02 C02C H28 109.5 . . ?
H02 C02C H29 109.5 . . ?
H28 C02C H29 109.5 . . ?
C023 C02D H18 109.5 . . ?
C023 C02D H30 109.5 . . ?
C023 C02D H31 109.5 . . ?
H18 C02D H30 109.5 . . ?
H18 C02D H31 109.5 . . ?
H30 C02D H31 109.5 . . ?
C01T C02E H19 109.5 . . ?
C01T C02E H32 109.5 . . ?
C01T C02E H33 109.5 . . ?
H19 C02E H32 109.5 . . ?
H19 C02E H33 109.5 . . ?
H32 C02E H33 109.5 . . ?
C01R Si1 C015 114.77(9) . . ?
C01R Si1 C020 108.60(9) . . ?
C020 Si1 C015 116.63(9) . . ?
O10 Si1 C015 107.41(7) . . ?
O10 Si1 C01R 106.80(8) . . ?
O10 Si1 C020 101.31(9) . . ?
N00E O10 Si1 113.70(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si01 O008 C00J C00I 91.87(17) . . . . ?
Si01 O008 C00J C00Q -89.36(17) . . . . ?
Si02 O007 C00K C00H 92.42(17) . . . . ?
Si02 O007 C00K C00O -89.01(17) . . . . ?
Si03 O009 N00D C010 -166.80(11) . . . . ?
Si04 O00B N00G C00T 173.03(11) . . . . ?
Si05 O00A N00F C00Y -164.87(12) . . . . ?
O007 Si02 C00Z C017 82.87(13) . . . . ?
O007 Si02 C00Z C01E -41.75(14) . . . . ?
O007 Si02 C014 C01B 63.41(14) . . . . ?
O007 Si02 C014 C01O -171.49(12) . . . . ?
O007 Si02 C018 C019 -163.47(13) . . . . ?
O007 Si02 C018 C01J 69.61(14) . . . . ?
O007 C00K C00O C00L -178.03(13) . . . . ?
O007 C00K C00O C00T 0.0(2) . . . . ?
O008 Si01 C00X C01D 85.68(14) . . . . ?
O008 Si01 C00X C01Q -39.12(14) . . . . ?
O008 Si01 C012 C01F 67.55(13) . . . . ?
O008 Si01 C012 C01L -166.62(13) . . . . ?
O008 Si01 C016 C01G -164.77(13) . . . . ?
O008 Si01 C016 C01P 68.99(14) . . . . ?
O008 C00J C00Q C00R -1.3(2) . . . . ?
O008 C00J C00Q C00U 179.16(13) . . . . ?
O009 Si03 C00V C01H 56.38(14) . . . . ?
O009 Si03 C00V C01K -69.42(14) . . . . ?
O009 Si03 C00W C011 -164.40(12) . . . . ?
O009 Si03 C00W C01N -37.35(14) . . . . ?
O009 Si03 C013 C01I 171.26(13) . . . . ?
O009 Si03 C013 C021 -62.08(14) . . . . ?
O009 N00D C010 C00I -179.30(13) . . . . ?
O00A Si05 C01M C01Z -49.03(16) . . . . ?
O00A Si05 C01M C027 -175.52(16) . . . . ?
O00A Si05 C01T C025 -162.29(16) . . . . ?
O00A Si05 C01T C02E -35.00(19) . . . . ?
O00A Si05 C01X C026 49.96(17) . . . . ?
O00A Si05 C01X C02C -75.39(18) . . . . ?
O00A N00F C00Y C00H -179.27(14) . . . . ?
O00B Si04 C01A C01S 32.80(15) . . . . ?
O00B Si04 C01A C022 159.94(14) . . . . ?
O00B Si04 C01C C024 50.06(16) . . . . ?
O00B Si04 C01C C02A 176.85(15) . . . . ?
O00B Si04 C023 C02B -56.06(17) . . . . ?
O00B Si04 C023 C02D 69.27(19) . . . . ?
O00B N00G C00T C00O 178.98(13) . . . . ?
C00H C00K C00O C00L 0.5(2) . . . . ?
C00H C00K C00O C00T 178.54(14) . . . . ?
C00I C00J C00Q C00R 177.46(14) . . . . ?
C00I C00J C00Q C00U -2.1(2) . . . . ?
C00I C00N C00S C00M 177.23(14) . . . . ?
C00I C00N C00S C00U -1.3(2) . . . . ?
C00J C00I C00N C00S -1.3(2) . . . . ?
C00J C00I C010 N00D -153.28(16) . . . . ?
C00J C00Q C00R N00E 150.82(16) . . . . ?
C00J C00Q C00U C00S -0.6(2) . . . . ?
C00K C00H C00P C00M -0.8(2) . . . . ?
C00K C00H C00Y N00F -152.70(16) . . . . ?
C00K C00O C00T N00G 149.84(16) . . . . ?
C00L C00M C00P C00H 1.4(2) . . . . ?
C00L C00M C00S C00N -148.07(15) . . . . ?
C00L C00M C00S C00U 30.4(2) . . . . ?
C00L C00O C00T N00G -32.2(2) . . . . ?
C00M C00L C00O C00K 0.1(2) . . . . ?
C00M C00L C00O C00T -177.88(14) . . . . ?
C00M C00S C00U C00Q -176.31(14) . . . . ?
C00N C00I C00J O008 -178.26(13) . . . . ?
C00N C00I C00J C00Q 3.0(2) . . . . ?
C00N C00I C010 N00D 27.3(2) . . . . ?
C00N C00S C00U C00Q 2.2(2) . . . . ?
C00O C00L C00M C00P -1.0(2) . . . . ?
C00O C00L C00M C00S 175.46(14) . . . . ?
C00P C00H C00K O007 178.38(13) . . . . ?
C00P C00H C00K C00O -0.2(2) . . . . ?
C00P C00H C00Y N00F 28.8(2) . . . . ?
C00P C00M C00S C00N 28.2(2) . . . . ?
C00P C00M C00S C00U -153.28(15) . . . . ?
C00R N00E O10 Si1 172.48(11) . . . . ?
C00R C00Q C00U C00S 179.92(14) . . . . ?
C00S C00M C00P C00H -175.01(14) . . . . ?
C00U C00Q C00R N00E -29.7(2) . . . . ?
C00V Si03 O009 N00D 65.12(12) . . . . ?
C00V Si03 C00W C011 -45.97(15) . . . . ?
C00V Si03 C00W C01N 81.08(14) . . . . ?
C00V Si03 C013 C01I 49.89(15) . . . . ?
C00V Si03 C013 C021 176.55(13) . . . . ?
C00W Si03 O009 N00D -174.19(11) . . . . ?
C00W Si03 C00V C01H -56.11(15) . . . . ?
C00W Si03 C00V C01K 178.09(13) . . . . ?
C00W Si03 C013 C01I -78.35(15) . . . . ?
C00W Si03 C013 C021 48.31(15) . . . . ?
C00X Si01 O008 C00J -149.53(14) . . . . ?
C00X Si01 C012 C01F -46.07(15) . . . . ?
C00X Si01 C012 C01L 79.76(15) . . . . ?
C00X Si01 C016 C01G -50.62(17) . . . . ?
C00X Si01 C016 C01P -176.86(12) . . . . ?
C00Y C00H C00K O007 -0.2(2) . . . . ?
C00Y C00H C00K C00O -178.78(14) . . . . ?
C00Y C00H C00P C00M 177.74(15) . . . . ?
C00Z Si02 O007 C00K -149.08(14) . . . . ?
C00Z Si02 C014 C01B -51.34(14) . . . . ?
C00Z Si02 C014 C01O 73.76(15) . . . . ?
C00Z Si02 C018 C019 -49.33(16) . . . . ?
C00Z Si02 C018 C01J -176.25(12) . . . . ?
C010 C00I C00J O008 2.3(2) . . . . ?
C010 C00I C00J C00Q -176.42(14) . . . . ?
C010 C00I C00N C00S 178.09(15) . . . . ?
C012 Si01 O008 C00J 91.77(15) . . . . ?
C012 Si01 C00X C01D -157.88(13) . . . . ?
C012 Si01 C00X C01Q 77.32(14) . . . . ?
C012 Si01 C016 C01G 76.55(16) . . . . ?
C012 Si01 C016 C01P -49.69(15) . . . . ?
C013 Si03 O009 N00D -56.00(12) . . . . ?
C013 Si03 C00V C01H 176.41(12) . . . . ?
C013 Si03 C00V C01K 50.61(15) . . . . ?
C013 Si03 C00W C011 80.38(14) . . . . ?
C013 Si03 C00W C01N -152.57(13) . . . . ?
C014 Si02 O007 C00K 91.57(14) . . . . ?
C014 Si02 C00Z C017 -159.10(12) . . . . ?
C014 Si02 C00Z C01E 76.28(14) . . . . ?
C014 Si02 C018 C019 77.48(15) . . . . ?
C014 Si02 C018 C01J -49.44(15) . . . . ?
C015 Si1 O10 N00E -42.92(13) . . . . ?
C016 Si01 O008 C00J -29.01(16) . . . . ?
C016 Si01 C00X C01D -30.68(16) . . . . ?
C016 Si01 C00X C01Q -155.48(13) . . . . ?
C016 Si01 C012 C01F -174.28(12) . . . . ?
C016 Si01 C012 C01L -48.45(15) . . . . ?
C018 Si02 O007 C00K -28.43(15) . . . . ?
C018 Si02 C00Z C017 -32.55(15) . . . . ?
C018 Si02 C00Z C01E -157.17(12) . . . . ?
C018 Si02 C014 C01B -179.48(12) . . . . ?
C018 Si02 C014 C01O -54.38(15) . . . . ?
C01A Si04 O00B N00G 164.20(12) . . . . ?
C01A Si04 C01C C024 -61.11(17) . . . . ?
C01A Si04 C01C C02A 65.68(18) . . . . ?
C01A Si04 C023 C02B 57.03(18) . . . . ?
C01A Si04 C023 C02D -177.63(17) . . . . ?
C01C Si04 O00B N00G 45.94(13) . . . . ?
C01C Si04 C01A C01S 148.81(14) . . . . ?
C01C Si04 C01A C022 -84.05(16) . . . . ?
C01C Si04 C023 C02B -176.81(15) . . . . ?
C01C Si04 C023 C02D -51.47(19) . . . . ?
C01M Si05 O00A N00F -57.65(13) . . . . ?
C01M Si05 C01T C025 81.98(18) . . . . ?
C01M Si05 C01T C02E -150.73(17) . . . . ?
C01M Si05 C01X C026 170.78(14) . . . . ?
C01M Si05 C01X C02C 45.44(19) . . . . ?
C01R Si1 O10 N00E 80.68(12) . . . . ?
C01T Si05 O00A N00F -175.18(12) . . . . ?
C01T Si05 C01M C01Z 62.01(16) . . . . ?
C01T Si05 C01M C027 -64.49(19) . . . . ?
C01T Si05 C01X C026 -63.23(17) . . . . ?
C01T Si05 C01X C02C 171.42(17) . . . . ?
C01U C015 Si1 C01R 69.16(16) . . . . ?
C01U C015 Si1 C020 -59.48(17) . . . . ?
C01U C015 Si1 O10 -172.26(13) . . . . ?
C01V C01R Si1 C015 -74.69(17) . . . . ?
C01V C01R Si1 C020 57.86(17) . . . . ?
C01V C01R Si1 O10 166.39(14) . . . . ?
C01W C01R Si1 C015 53.61(16) . . . . ?
C01W C01R Si1 C020 -173.84(14) . . . . ?
C01W C01R Si1 O10 -65.31(14) . . . . ?
C01X Si05 O00A N00F 64.22(13) . . . . ?
C01X Si05 C01M C01Z -170.88(14) . . . . ?
C01X Si05 C01M C027 62.63(18) . . . . ?
C01X Si05 C01T C025 -43.6(2) . . . . ?
C01X Si05 C01T C02E 83.65(19) . . . . ?
C01Y C015 Si1 C01R -163.11(13) . . . . ?
C01Y C015 Si1 C020 68.25(16) . . . . ?
C01Y C015 Si1 O10 -44.54(15) . . . . ?
C020 Si1 O10 N00E -165.73(12) . . . . ?
C023 Si04 O00B N00G -75.31(13) . . . . ?
C023 Si04 C01A C01S -86.23(16) . . . . ?
C023 Si04 C01A C022 40.91(17) . . . . ?
C023 Si04 C01C C024 172.10(15) . . . . ?
C023 Si04 C01C C02A -61.11(18) . . . . ?
C028 C020 Si1 C015 -156.08(14) . . . . ?
C028 C020 Si1 C01R 72.37(17) . . . . ?
C028 C020 Si1 O10 -39.86(17) . . . . ?
C029 C020 Si1 C015 -30.8(2) . . . . ?
C029 C020 Si1 C01R -162.36(17) . . . . ?
C029 C020 Si1 O10 85.41(18) . . . . ?
O10 N00E C00R C00Q -178.74(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.259
_oxdiff_exptl_absorpt_empirical_full_min 0.833
