# Electronic Supplementary Material (ESI) for Organic 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_20191010b
_audit_block_doi                 10.5517/ccdc.csd.cc24bzj0
_database_code_depnum_ccdc_archive 'CCDC 1976762'
loop_
_audit_author_name
_audit_author_address
'Qi '
;BNU
China
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-08-03 downloaded from the CCDC.
;
_audit_creation_date             2021-07-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C58 H58 Si2)'
_chemical_formula_sum            'C116 H116 Si4'
_chemical_formula_weight         1622.44
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHSi
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'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   15.8079(2)
_cell_length_b                   17.6450(2)
_cell_length_c                   17.2287(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.979(2)
_cell_angle_gamma                90
_cell_volume                     4570.95(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23587
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.4320
_cell_measurement_theta_min      2.6840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'fluorescent light red'
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31565
_diffrn_reflns_point_group_measured_fraction_full 0.887
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.579
_diffrn_reflns_theta_min         2.696
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -97.00 -72.00   0.50    0.05    --  -47.82 -72.00-154.00   50
  2  ω    -60.00  25.00   0.50    0.05    --  -47.82  72.00 -23.00  170
  3  ω    -22.00  69.00   0.50    0.05    --   47.82 -72.00-154.00  182
  4  ω     53.00 106.00   0.50    0.05    --   47.82  72.00 -23.00  106
  5  ω   -160.00 -82.00   0.50    0.11    -- -102.00 -72.00-154.00  156
  6  ω   -123.00 -29.00   0.50    0.11    -- -102.00  72.00 -23.00  188
  7  ω     33.00  66.00   0.50    0.11    --  104.75 -72.00-154.00   66
  8  ω    107.00 132.00   0.50    0.11    --  104.75  72.00 -23.00   50
  9  ω   -119.00 -71.00   0.50    0.05    --  -47.82-125.00   0.00   96
 10  ω   -175.00-133.00   0.50    0.11    -- -102.00 -15.00 120.00   84
 11  ω   -140.00 -85.00   0.50    0.11    -- -102.00 -61.00 -90.00  110
 12  ω   -175.00 -90.00   0.50    0.11    -- -102.00 -30.00  60.00  170
 13  ω     42.00  70.00   0.50    0.11    --  104.75 -15.00-180.00   56
 14  ω     74.00  99.00   0.50    0.11    --  104.75 -15.00-180.00   50
 15  ω     92.00 176.00   0.50    0.11    --  104.75  45.00 -60.00  168
 16  ω     34.00 118.00   0.50    0.11    --  104.75 -45.00  60.00  168
 17  ω     34.00  76.00   0.50    0.11    --  104.75 -94.00  60.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0894643000
_diffrn_orient_matrix_UB_12      0.0017505000
_diffrn_orient_matrix_UB_13      0.0182224000
_diffrn_orient_matrix_UB_21      -0.0314048000
_diffrn_orient_matrix_UB_22      -0.0697882000
_diffrn_orient_matrix_UB_23      -0.0550895000
_diffrn_orient_matrix_UB_31      0.0387736000
_diffrn_orient_matrix_UB_32      -0.0524429000
_diffrn_orient_matrix_UB_33      0.0739611000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.686
_reflns_Friedel_fraction_full    0.769
_reflns_Friedel_fraction_max     0.708
_reflns_number_gt                15361
_reflns_number_total             15965
_reflns_odcompleteness_completeness 99.81
_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 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 
;
 Flack x determined using 6092 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.322(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1105
_refine_ls_number_reflns         15965
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      0.909
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1108P)²+1.6860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1350
_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 Ternary CH refined with riding coordinates:
 C103(H103), C56(H56), C45(H45), C100(H100), C108(H108), C53(H53), C111(H111),
 C97(H97), C42(H42), C39(H39), C114(H114), C50(H50)
2.b Aromatic/amide H refined with riding coordinates:
 C83(H83), C32(H32), C36(H36), C61(H61), C79(H79), C90(H90), C27(H27),
 C25(H25), C21(H21), C30(H30), C70(H70), C94(H94), C88(H88), C13(H13), C87(H87),
  C12(H12), C85(H85), C4(H4), C6(H6), C62(H62), C64(H64), C28(H28), C65(H65),
 C68(H68), C29(H29), C86(H86), C71(H71), C3(H3), C9(H9), C10(H10), C7(H7),
 C67(H67)
2.c Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C98(H98A,H98B,H98C), C46(H46A,H46B,H46C), C104(H10A,H10B,
 H10C), C109(H10D,H10E,H10F), C55(H55A,H55B,H55C), C44(H44A,H44B,H44C),
 C57(H57A,H57B,H57C), C105(H10G,H10H,H10I), C110(H11A,H11B,H11C), C47(H47A,H47B,
 H47C), C58(H58A,H58B,H58C), C40(H40A,H40B,H40C), C102(H10J,H10K,H10L),
 C99(H99A,H99B,H99C), C113(H11D,H11E,H11F), C116(H11G,H11H,H11I), C41(H41A,H41B,
 H41C), C112(H11J,H11K,H11L), C115(H11M,H11N,H11O), C52(H52A,H52B,H52C),
 C101(H10M,H10N,H10O), C43(H43A,H43B,H43C), C51(H51A,H51B,H51C)
;
_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
Si4 Si 0.72268(5) 0.16685(4) -0.11078(5) 0.01830(17) Uani 1 1 d . . . . .
Si3 Si 0.85886(5) 0.81875(4) 0.03538(5) 0.01978(17) Uani 1 1 d . . . . .
Si1 Si 0.71818(5) 0.17227(4) 0.39312(5) 0.02063(18) Uani 1 1 d . . . . .
Si2 Si 0.83775(5) 0.82617(4) 0.51907(5) 0.01957(17) Uani 1 1 d . . . . .
C24 C 0.82928(18) 0.54016(16) 0.41662(17) 0.0162(5) Uani 1 1 d . . . . .
C83 C 0.81937(19) 0.42757(17) -0.17694(18) 0.0194(6) Uani 1 1 d . . . . .
H83 H 0.8036 0.3774 -0.1907 0.023 Uiso 1 1 calc R U . . .
C23 C 0.79820(18) 0.57677(17) 0.47602(17) 0.0168(5) Uani 1 1 d . . . . .
C32 C 0.84155(18) 0.42504(17) 0.34088(18) 0.0181(6) Uani 1 1 d . . . . .
H32 H 0.8314 0.3735 0.3313 0.022 Uiso 1 1 calc R U . . .
C48 C 0.81350(19) 0.65578(18) 0.48993(17) 0.0188(6) Uani 1 1 d . . . . .
C1 C 0.67142(19) 0.53467(16) 0.62108(17) 0.0175(6) Uani 1 1 d . . . . .
C91 C 0.82324(18) 0.53826(17) -0.08956(17) 0.0170(5) Uani 1 1 d . . . . .
C15 C 0.65164(18) 0.45307(16) 0.60395(17) 0.0166(5) Uani 1 1 d . . . . .
C74 C 0.64970(19) 0.51160(17) 0.25535(17) 0.0186(6) Uani 1 1 d . . . . .
C92 C 0.80192(18) 0.57226(17) -0.02337(18) 0.0177(6) Uani 1 1 d . . . . .
C78 C 0.60827(19) 0.53468(17) 0.31277(17) 0.0201(6) Uani 1 1 d . . . . .
C93 C 0.75993(18) 0.52981(16) 0.02355(18) 0.0173(6) Uani 1 1 d . . . . .
C36 C 0.68383(18) 0.41782(16) 0.54796(17) 0.0166(5) Uani 1 1 d . . . . .
H36 H 0.6726 0.3664 0.5380 0.020 Uiso 1 1 calc R U . . .
C107 C 0.8370(2) 0.71708(17) 0.00916(18) 0.0204(6) Uani 1 1 d . . . . .
C84 C 0.86187(19) 0.46875(17) -0.22344(18) 0.0193(6) Uani 1 1 d . . . . .
C31 C 0.88386(19) 0.46531(17) 0.29453(18) 0.0192(6) Uani 1 1 d . . . . .
C96 C 0.7365(2) 0.26966(17) -0.08905(19) 0.0197(6) Uani 1 1 d . . . . .
C89 C 0.88809(19) 0.54574(17) -0.20107(18) 0.0198(6) Uani 1 1 d . . . . .
C75 C 0.62733(18) 0.43340(17) 0.23621(17) 0.0189(6) Uani 1 1 d . . . . .
C38 C 0.7362(2) 0.27424(17) 0.41475(19) 0.0206(6) Uani 1 1 d . . . . .
C76 C 0.57192(19) 0.41041(17) 0.28149(18) 0.0208(6) Uani 1 1 d . . . . .
C18 C 0.54967(19) 0.55514(17) 0.77365(17) 0.0192(6) Uani 1 1 d . . . . .
C69 C 0.5886(2) 0.60975(18) 0.32395(18) 0.0211(6) Uani 1 1 d . . . . .
C34 C 0.76581(19) 0.41930(16) 0.44670(18) 0.0172(6) Uani 1 1 d . . . . .
C20 C 0.51696(18) 0.42962(17) 0.74543(18) 0.0195(6) Uani 1 1 d . . . . .
C77 C 0.5607(2) 0.47273(17) 0.32968(18) 0.0215(6) Uani 1 1 d . . . . .
C35 C 0.73393(18) 0.45695(17) 0.50447(17) 0.0157(5) Uani 1 1 d . . . . .
C103 C 0.6076(2) 0.14079(17) -0.10731(19) 0.0219(6) Uani 1 1 d . . . . .
H103 H 0.5658 0.1659 -0.1545 0.026 Uiso 1 1 calc R U . . .
C59 C 0.67394(18) 0.44263(16) 0.11700(18) 0.0172(6) Uani 1 1 d . . . . .
C17 C 0.57588(19) 0.53554(16) 0.70527(18) 0.0189(6) Uani 1 1 d . . . . .
C95 C 0.74560(19) 0.33693(17) -0.07600(17) 0.0187(6) Uani 1 1 d . . . . .
C61 C 0.5759(2) 0.33099(17) 0.14649(19) 0.0227(6) Uani 1 1 d . . . . .
H61 H 0.5786 0.3017 0.1025 0.027 Uiso 1 1 calc R U . . .
C106 C 0.82160(19) 0.65075(17) -0.00544(18) 0.0194(6) Uani 1 1 d . . . . .
C49 C 0.8258(2) 0.72326(17) 0.50015(19) 0.0205(6) Uani 1 1 d . . . . .
C26 C 0.90162(19) 0.54484(17) 0.31070(18) 0.0192(6) Uani 1 1 d . . . . .
C79 C 0.69611(19) 0.41052(16) 0.05361(18) 0.0184(6) Uani 1 1 d . . . . .
H79 H 0.6824 0.3597 0.0416 0.022 Uiso 1 1 calc R U . . .
C16 C 0.55568(18) 0.45678(17) 0.68780(17) 0.0184(5) Uani 1 1 d . . . . .
C22 C 0.75086(18) 0.53635(16) 0.51962(17) 0.0168(5) Uani 1 1 d . . . . .
C80 C 0.76006(19) 0.41623(17) -0.06048(18) 0.0181(6) Uani 1 1 d . . . . .
C56 C 0.7406(2) 0.87306(18) 0.4412(2) 0.0261(7) Uani 1 1 d . . . . .
H56 H 0.7453 0.9277 0.4521 0.031 Uiso 1 1 calc R U . . .
C33 C 0.81352(18) 0.46008(16) 0.40190(17) 0.0164(5) Uani 1 1 d . . . . .
C60 C 0.62827(19) 0.39875(17) 0.16603(18) 0.0192(6) Uani 1 1 d . . . . .
C90 C 0.86711(19) 0.57887(17) -0.13620(18) 0.0196(6) Uani 1 1 d . . . . .
H90 H 0.8824 0.6292 -0.1232 0.024 Uiso 1 1 calc R U . . .
C27 C 0.9445(2) 0.58619(19) 0.2617(2) 0.0242(6) Uani 1 1 d . . . . .
H27 H 0.9569 0.6374 0.2718 0.029 Uiso 1 1 calc R U . . .
C25 C 0.87444(19) 0.58033(17) 0.37089(18) 0.0183(6) Uani 1 1 d . . . . .
H25 H 0.8863 0.6316 0.3812 0.022 Uiso 1 1 calc R U . . .
C66 C 0.4886(2) 0.47957(19) 0.35796(18) 0.0236(6) Uani 1 1 d . . . . .
C5 C 0.5868(2) 0.61384(17) 0.82576(19) 0.0215(6) Uani 1 1 d . . . . .
C81 C 0.73924(18) 0.45125(17) 0.00518(17) 0.0166(5) Uani 1 1 d . . . . .
C21 C 0.71940(18) 0.57228(16) 0.57899(17) 0.0174(5) Uani 1 1 d . . . . .
H21 H 0.7318 0.6234 0.5898 0.021 Uiso 1 1 calc R U . . .
C30 C 0.9092(2) 0.43122(19) 0.2297(2) 0.0251(6) Uani 1 1 d . . . . .
H30 H 0.8983 0.3800 0.2185 0.030 Uiso 1 1 calc R U . . .
C37 C 0.74949(18) 0.34037(16) 0.43088(17) 0.0172(6) Uani 1 1 d . . . . .
C70 C 0.62445(19) 0.66266(18) 0.27949(19) 0.0223(6) Uani 1 1 d . . . . .
H70 H 0.6207 0.7142 0.2892 0.027 Uiso 1 1 calc R U . . .
C19 C 0.51240(19) 0.48998(17) 0.79844(18) 0.0202(6) Uani 1 1 d . . . . .
C63 C 0.5132(2) 0.35128(18) 0.26039(19) 0.0234(6) Uani 1 1 d . . . . .
C11 C 0.51943(19) 0.35457(18) 0.76810(19) 0.0208(6) Uani 1 1 d . . . . .
C2 C 0.63922(19) 0.57421(17) 0.68257(17) 0.0187(6) Uani 1 1 d . . . . .
C94 C 0.73756(19) 0.56312(16) 0.08958(18) 0.0190(6) Uani 1 1 d . . . . .
H94 H 0.7513 0.6139 0.1016 0.023 Uiso 1 1 calc R U . . .
C88 C 0.9339(2) 0.58684(19) -0.24791(19) 0.0243(6) Uani 1 1 d . . . . .
H88 H 0.9521 0.6364 -0.2336 0.029 Uiso 1 1 calc R U . . .
C45 C 0.8208(2) 0.12274(17) 0.4609(2) 0.0242(6) Uani 1 1 d . . . . .
H45 H 0.8106 0.0680 0.4537 0.029 Uiso 1 1 calc R U . . .
C13 C 0.59206(19) 0.33168(17) 0.66191(18) 0.0206(6) Uani 1 1 d . . . . .
H13 H 0.6135 0.2971 0.6318 0.025 Uiso 1 1 calc R U . . .
C73 C 0.69655(19) 0.52345(17) 0.13637(18) 0.0182(6) Uani 1 1 d . . . . .
C100 C 0.8163(2) 0.11513(18) -0.0332(2) 0.0261(7) Uani 1 1 d . . . . .
H100 H 0.8100 0.0611 -0.0471 0.031 Uiso 1 1 calc R U . . .
C108 C 0.9611(2) 0.84817(18) 0.00820(19) 0.0234(6) Uani 1 1 d . . . . .
H108 H 1.0125 0.8295 0.0520 0.028 Uiso 1 1 calc R U . . .
C87 C 0.9510(2) 0.5540(2) -0.3129(2) 0.0270(7) Uani 1 1 d . . . . .
H87 H 0.9803 0.5814 -0.3430 0.032 Uiso 1 1 calc R U . . .
C12 C 0.5548(2) 0.30478(17) 0.72009(19) 0.0218(6) Uani 1 1 d . . . . .
H12 H 0.5529 0.2528 0.7280 0.026 Uiso 1 1 calc R U . . .
C53 C 0.9485(2) 0.85779(17) 0.51077(19) 0.0236(6) Uani 1 1 d . . . . .
H53 H 0.9932 0.8462 0.5631 0.028 Uiso 1 1 calc R U . . .
C14 C 0.59830(19) 0.41171(17) 0.64708(17) 0.0184(6) Uani 1 1 d . . . . .
C54 C 0.9511(2) 0.94405(18) 0.4985(2) 0.0290(7) Uani 1 1 d . . . . .
H54A H 0.9103 0.9574 0.4464 0.044 Uiso 1 1 calc R U . . .
H54B H 1.0102 0.9590 0.5007 0.044 Uiso 1 1 calc R U . . .
H54C H 0.9344 0.9695 0.5408 0.044 Uiso 1 1 calc R U . . .
C85 C 0.8812(2) 0.43662(18) -0.29224(19) 0.0230(6) Uani 1 1 d . . . . .
H85 H 0.8642 0.3870 -0.3076 0.028 Uiso 1 1 calc R U . . .
C4 C 0.6465(2) 0.65992(17) 0.79817(18) 0.0224(6) Uani 1 1 d . . . . .
H4 H 0.6691 0.7039 0.8267 0.027 Uiso 1 1 calc R U . . .
C98 C 0.7854(3) 0.2060(2) -0.2463(2) 0.0317(7) Uani 1 1 d . . . . .
H98A H 0.7641 0.2565 -0.2430 0.048 Uiso 1 1 calc R U . . .
H98B H 0.7826 0.1952 -0.3016 0.048 Uiso 1 1 calc R U . . .
H98C H 0.8458 0.2018 -0.2116 0.048 Uiso 1 1 calc R U . . .
C111 C 0.7565(2) 0.87410(19) -0.0225(2) 0.0313(7) Uani 1 1 d . . . . .
H111 H 0.7662 0.9269 -0.0042 0.038 Uiso 1 1 calc R U . . .
C6 C 0.5715(2) 0.60897(19) 0.90431(19) 0.0250(6) Uani 1 1 d . . . . .
H6 H 0.5868 0.6500 0.9398 0.030 Uiso 1 1 calc R U . . .
C97 C 0.7274(2) 0.14934(18) -0.2186(2) 0.0240(6) Uani 1 1 d . . . . .
H97 H 0.6666 0.1563 -0.2551 0.029 Uiso 1 1 calc R U . . .
C62 C 0.5211(2) 0.30795(18) 0.19166(19) 0.0247(6) Uani 1 1 d . . . . .
H62 H 0.4885 0.2634 0.1772 0.030 Uiso 1 1 calc R U . . .
C64 C 0.4448(2) 0.3520(2) 0.3002(2) 0.0292(7) Uani 1 1 d . . . . .
H64 H 0.4077 0.3101 0.2949 0.035 Uiso 1 1 calc R U . . .
C46 C 0.9032(2) 0.1416(2) 0.4360(2) 0.0330(7) Uani 1 1 d . . . . .
H46A H 0.8951 0.1237 0.3816 0.050 Uiso 1 1 calc R U . . .
H46B H 0.9543 0.1175 0.4729 0.050 Uiso 1 1 calc R U . . .
H46C H 0.9120 0.1955 0.4379 0.050 Uiso 1 1 calc R U . . .
C104 C 0.5867(2) 0.05537(18) -0.1187(2) 0.0293(7) Uani 1 1 d . . . . .
H10A H 0.5923 0.0391 -0.1701 0.044 Uiso 1 1 calc R U . . .
H10B H 0.5272 0.0463 -0.1179 0.044 Uiso 1 1 calc R U . . .
H10C H 0.6278 0.0276 -0.0753 0.044 Uiso 1 1 calc R U . . .
C109 C 0.9704(2) 0.93481(19) 0.0068(2) 0.0277(7) Uani 1 1 d . . . . .
H10D H 0.9206 0.9557 -0.0348 0.041 Uiso 1 1 calc R U . . .
H10E H 1.0244 0.9477 -0.0045 0.041 Uiso 1 1 calc R U . . .
H10F H 0.9720 0.9552 0.0589 0.041 Uiso 1 1 calc R U . . .
C28 C 0.9673(2) 0.5511(2) 0.2006(2) 0.0283(7) Uani 1 1 d . . . . .
H28 H 0.9950 0.5786 0.1693 0.034 Uiso 1 1 calc R U . . .
C65 C 0.4328(2) 0.4135(2) 0.3461(2) 0.0284(7) Uani 1 1 d . . . . .
H65 H 0.3873 0.4119 0.3698 0.034 Uiso 1 1 calc R U . . .
C68 C 0.5235(2) 0.61791(19) 0.36681(19) 0.0256(6) Uani 1 1 d . . . . .
H68 H 0.5135 0.6657 0.3850 0.031 Uiso 1 1 calc R U . . .
C29 C 0.9489(2) 0.4724(2) 0.1843(2) 0.0289(7) Uani 1 1 d . . . . .
H29 H 0.9643 0.4492 0.1421 0.035 Uiso 1 1 calc R U . . .
C86 C 0.9240(2) 0.4773(2) -0.3353(2) 0.0262(7) Uani 1 1 d . . . . .
H86 H 0.9359 0.4554 -0.3799 0.031 Uiso 1 1 calc R U . . .
C71 C 0.6645(2) 0.63950(17) 0.22246(18) 0.0203(6) Uani 1 1 d . . . . .
H71 H 0.6857 0.6762 0.1944 0.024 Uiso 1 1 calc R U . . .
C3 C 0.6716(2) 0.64104(17) 0.73013(18) 0.0198(6) Uani 1 1 d . . . . .
H3 H 0.7108 0.6727 0.7149 0.024 Uiso 1 1 calc R U . . .
C55 C 0.9771(2) 0.8164(2) 0.4442(2) 0.0320(7) Uani 1 1 d . . . . .
H55A H 0.9727 0.7626 0.4507 0.048 Uiso 1 1 calc R U . . .
H55B H 1.0375 0.8295 0.4491 0.048 Uiso 1 1 calc R U . . .
H55C H 0.9390 0.8313 0.3914 0.048 Uiso 1 1 calc R U . . .
C9 C 0.4970(2) 0.40090(19) 0.89649(19) 0.0248(6) Uani 1 1 d . . . . .
H9 H 0.4859 0.3901 0.9453 0.030 Uiso 1 1 calc R U . . .
C10 C 0.5015(2) 0.34165(18) 0.84495(19) 0.0237(6) Uani 1 1 d . . . . .
H10 H 0.4927 0.2923 0.8599 0.028 Uiso 1 1 calc R U . . .
C44 C 0.6148(2) 0.05936(17) 0.4408(2) 0.0255(6) Uani 1 1 d . . . . .
H44A H 0.6237 0.0281 0.3984 0.038 Uiso 1 1 calc R U . . .
H44B H 0.5594 0.0463 0.4493 0.038 Uiso 1 1 calc R U . . .
H44C H 0.6626 0.0513 0.4904 0.038 Uiso 1 1 calc R U . . .
C8 C 0.50926(19) 0.47940(18) 0.87642(19) 0.0217(6) Uani 1 1 d . . . . .
C72 C 0.67475(19) 0.56071(17) 0.20475(18) 0.0192(6) Uani 1 1 d . . . . .
C42 C 0.6128(2) 0.14343(19) 0.4157(3) 0.0331(8) Uani 1 1 d . . . . .
H42 H 0.5650 0.1476 0.3638 0.040 Uiso 1 1 calc R U . . .
C82 C 0.79984(18) 0.45973(17) -0.11021(18) 0.0176(6) Uani 1 1 d . . . . .
C57 C 0.7418(2) 0.8613(2) 0.3538(2) 0.0320(7) Uani 1 1 d . . . . .
H57A H 0.7923 0.8869 0.3462 0.048 Uiso 1 1 calc R U . . .
H57B H 0.6882 0.8814 0.3164 0.048 Uiso 1 1 calc R U . . .
H57C H 0.7457 0.8081 0.3436 0.048 Uiso 1 1 calc R U . . .
C105 C 0.5852(2) 0.1708(2) -0.0320(2) 0.0295(7) Uani 1 1 d . . . . .
H10G H 0.6152 0.1405 0.0147 0.044 Uiso 1 1 calc R U . . .
H10H H 0.5222 0.1680 -0.0416 0.044 Uiso 1 1 calc R U . . .
H10I H 0.6044 0.2225 -0.0221 0.044 Uiso 1 1 calc R U . . .
C110 C 0.9677(2) 0.8136(2) -0.0718(2) 0.0309(7) Uani 1 1 d . . . . .
H11A H 0.9577 0.7599 -0.0718 0.046 Uiso 1 1 calc R U . . .
H11B H 1.0258 0.8231 -0.0762 0.046 Uiso 1 1 calc R U . . .
H11C H 0.9237 0.8363 -0.1173 0.046 Uiso 1 1 calc R U . . .
C7 C 0.5346(2) 0.54503(19) 0.92849(19) 0.0253(6) Uani 1 1 d . . . . .
H7 H 0.5261 0.5446 0.9795 0.030 Uiso 1 1 calc R U . . .
C47 C 0.8371(3) 0.1407(2) 0.5514(2) 0.0347(8) Uani 1 1 d . . . . .
H47A H 0.8500 0.1937 0.5608 0.052 Uiso 1 1 calc R U . . .
H47B H 0.8864 0.1114 0.5839 0.052 Uiso 1 1 calc R U . . .
H47C H 0.7849 0.1283 0.5661 0.052 Uiso 1 1 calc R U . . .
C58 C 0.6515(2) 0.8464(2) 0.4506(2) 0.0355(8) Uani 1 1 d . . . . .
H58A H 0.6437 0.7933 0.4381 0.053 Uiso 1 1 calc R U . . .
H58B H 0.6036 0.8743 0.4139 0.053 Uiso 1 1 calc R U . . .
H58C H 0.6516 0.8548 0.5057 0.053 Uiso 1 1 calc R U . . .
C40 C 0.7550(3) 0.2080(2) 0.2432(2) 0.0379(8) Uani 1 1 d . . . . .
H40A H 0.7430 0.2599 0.2528 0.057 Uiso 1 1 calc R U . . .
H40B H 0.7391 0.1989 0.1855 0.057 Uiso 1 1 calc R U . . .
H40C H 0.8171 0.1976 0.2680 0.057 Uiso 1 1 calc R U . . .
C102 C 0.9070(2) 0.1408(2) -0.0388(2) 0.0359(8) Uani 1 1 d . . . . .
H10J H 0.9100 0.1309 -0.0926 0.054 Uiso 1 1 calc R U . . .
H10K H 0.9534 0.1134 0.0004 0.054 Uiso 1 1 calc R U . . .
H10L H 0.9143 0.1941 -0.0276 0.054 Uiso 1 1 calc R U . . .
C99 C 0.7540(2) 0.0677(2) -0.2321(2) 0.0308(7) Uani 1 1 d . . . . .
H99A H 0.8133 0.0580 -0.1974 0.046 Uiso 1 1 calc R U . . .
H99B H 0.7516 0.0614 -0.2881 0.046 Uiso 1 1 calc R U . . .
H99C H 0.7136 0.0329 -0.2193 0.046 Uiso 1 1 calc R U . . .
C67 C 0.4755(2) 0.5569(2) 0.38156(19) 0.0266(7) Uani 1 1 d . . . . .
H67 H 0.4330 0.5657 0.4077 0.032 Uiso 1 1 calc R U . . .
C39 C 0.7004(2) 0.1561(2) 0.2804(2) 0.0307(7) Uani 1 1 d . . . . .
H39 H 0.6378 0.1682 0.2524 0.037 Uiso 1 1 calc R U . . .
C113 C 0.7396(2) 0.8738(2) -0.1147(2) 0.0362(8) Uani 1 1 d . . . . .
H11D H 0.7875 0.8992 -0.1271 0.054 Uiso 1 1 calc R U . . .
H11E H 0.6847 0.8994 -0.1411 0.054 Uiso 1 1 calc R U . . .
H11F H 0.7360 0.8224 -0.1338 0.054 Uiso 1 1 calc R U . . .
C114 C 0.8789(2) 0.8252(2) 0.1495(2) 0.0308(7) Uani 1 1 d . . . . .
H114 H 0.8312 0.7962 0.1611 0.037 Uiso 1 1 calc R U . . .
C116 C 0.9663(3) 0.7871(2) 0.1968(2) 0.0438(10) Uani 1 1 d . . . . .
H11G H 0.9667 0.7359 0.1779 0.066 Uiso 1 1 calc R U . . .
H11H H 0.9720 0.7868 0.2539 0.066 Uiso 1 1 calc R U . . .
H11I H 1.0151 0.8146 0.1883 0.066 Uiso 1 1 calc R U . . .
C41 C 0.7130(3) 0.0720(2) 0.2610(2) 0.0370(8) Uani 1 1 d . . . . .
H41A H 0.7737 0.0573 0.2872 0.056 Uiso 1 1 calc R U . . .
H41B H 0.6990 0.0655 0.2031 0.056 Uiso 1 1 calc R U . . .
H41C H 0.6743 0.0408 0.2808 0.056 Uiso 1 1 calc R U . . .
C50 C 0.8298(4) 0.8395(2) 0.6250(2) 0.0461(11) Uani 1 1 d . . . . .
H50 H 0.7704 0.8206 0.6214 0.055 Uiso 1 1 calc R U . . .
C112 C 0.6751(2) 0.8456(2) -0.0012(3) 0.0443(10) Uani 1 1 d . . . . .
H11J H 0.6662 0.7928 -0.0147 0.066 Uiso 1 1 calc R U . . .
H11K H 0.6236 0.8737 -0.0316 0.066 Uiso 1 1 calc R U . . .
H11L H 0.6845 0.8523 0.0562 0.066 Uiso 1 1 calc R U . . .
C115 C 0.8724(3) 0.9071(2) 0.1791(2) 0.0381(8) Uani 1 1 d . . . . .
H11M H 0.9194 0.9372 0.1708 0.057 Uiso 1 1 calc R U . . .
H11N H 0.8777 0.9065 0.2362 0.057 Uiso 1 1 calc R U . . .
H11O H 0.8160 0.9285 0.1489 0.057 Uiso 1 1 calc R U . . .
C52 C 0.8285(3) 0.9221(2) 0.6508(2) 0.0410(9) Uani 1 1 d . . . . .
H52A H 0.8850 0.9451 0.6556 0.061 Uiso 1 1 calc R U . . .
H52B H 0.8175 0.9244 0.7025 0.061 Uiso 1 1 calc R U . . .
H52C H 0.7824 0.9487 0.6106 0.061 Uiso 1 1 calc R U . . .
C101 C 0.8145(3) 0.1229(3) 0.0548(2) 0.0453(10) Uani 1 1 d . . . . .
H10M H 0.8152 0.1756 0.0688 0.068 Uiso 1 1 calc R U . . .
H10N H 0.8657 0.0983 0.0910 0.068 Uiso 1 1 calc R U . . .
H10O H 0.7615 0.0997 0.0598 0.068 Uiso 1 1 calc R U . . .
C43 C 0.5863(3) 0.1943(2) 0.4742(3) 0.0415(9) Uani 1 1 d . . . . .
H43A H 0.6311 0.1926 0.5265 0.062 Uiso 1 1 calc R U . . .
H43B H 0.5306 0.1775 0.4795 0.062 Uiso 1 1 calc R U . . .
H43C H 0.5803 0.2453 0.4539 0.062 Uiso 1 1 calc R U . . .
C51 C 0.8902(6) 0.7902(3) 0.6853(3) 0.083(2) Uani 1 1 d . . . . .
H51A H 0.8867 0.7397 0.6640 0.125 Uiso 1 1 calc R U . . .
H51B H 0.8735 0.7899 0.7344 0.125 Uiso 1 1 calc R U . . .
H51C H 0.9499 0.8087 0.6972 0.125 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
Si4 C96 1.852(3) . ?
Si4 C103 1.896(3) . ?
Si4 C100 1.894(3) . ?
Si4 C97 1.906(3) . ?
Si3 C107 1.856(3) . ?
Si3 C108 1.889(3) . ?
Si3 C111 1.890(4) . ?
Si3 C114 1.896(3) . ?
Si1 C38 1.842(3) . ?
Si1 C45 1.895(3) . ?
Si1 C42 1.894(3) . ?
Si1 C39 1.896(4) . ?
Si2 C49 1.844(3) . ?
Si2 C56 1.889(3) . ?
Si2 C53 1.885(3) . ?
Si2 C50 1.883(4) . ?
C24 C23 1.420(4) . ?
C24 C33 1.444(4) . ?
C24 C25 1.407(4) . ?
C83 H83 0.9300 . ?
C83 C84 1.398(4) . ?
C83 C82 1.399(4) . ?
C23 C48 1.423(4) . ?
C23 C22 1.407(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.385(4) . ?
C32 C33 1.404(4) . ?
C48 C49 1.211(5) . ?
C1 C15 1.484(4) . ?
C1 C21 1.372(4) . ?
C1 C2 1.484(4) . ?
C91 C92 1.418(4) . ?
C91 C90 1.409(4) . ?
C91 C82 1.450(4) . ?
C15 C36 1.371(4) . ?
C15 C14 1.477(4) . ?
C74 C78 1.405(4) . ?
C74 C75 1.437(4) . ?
C74 C72 1.371(4) . ?
C92 C93 1.409(4) . ?
C92 C106 1.432(4) . ?
C78 C69 1.388(4) . ?
C78 C77 1.407(4) . ?
C93 C81 1.437(4) . ?
C93 C94 1.419(4) . ?
C36 H36 0.9300 . ?
C36 C35 1.425(4) . ?
C107 C106 1.206(5) . ?
C84 C89 1.438(4) . ?
C84 C85 1.430(4) . ?
C31 C26 1.441(4) . ?
C31 C30 1.430(4) . ?
C96 C95 1.208(4) . ?
C89 C90 1.389(4) . ?
C89 C88 1.436(4) . ?
C75 C76 1.401(4) . ?
C75 C60 1.359(4) . ?
C38 C37 1.203(4) . ?
C76 C77 1.422(4) . ?
C76 C63 1.369(4) . ?
C18 C17 1.407(4) . ?
C18 C5 1.378(4) . ?
C18 C19 1.417(4) . ?
C69 C70 1.431(4) . ?
C69 C68 1.447(4) . ?
C34 C35 1.413(4) . ?
C34 C33 1.429(4) . ?
C34 C37 1.427(4) . ?
C20 C16 1.402(4) . ?
C20 C19 1.419(4) . ?
C20 C11 1.378(4) . ?
C77 C66 1.377(4) . ?
C35 C22 1.435(4) . ?
C103 H103 0.9800 . ?
C103 C104 1.543(4) . ?
C103 C105 1.540(4) . ?
C59 C79 1.369(4) . ?
C59 C60 1.487(4) . ?
C59 C73 1.483(4) . ?
C17 C16 1.437(4) . ?
C17 C2 1.365(4) . ?
C95 C80 1.430(4) . ?
C61 H61 0.9300 . ?
C61 C60 1.434(4) . ?
C61 C62 1.392(4) . ?
C26 C27 1.434(4) . ?
C26 C25 1.388(4) . ?
C79 H79 0.9300 . ?
C79 C81 1.424(4) . ?
C16 C14 1.368(4) . ?
C22 C21 1.418(4) . ?
C80 C81 1.414(4) . ?
C80 C82 1.432(4) . ?
C56 H56 0.9800 . ?
C56 C57 1.527(5) . ?
C56 C58 1.541(5) . ?
C90 H90 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.361(5) . ?
C25 H25 0.9300 . ?
C66 C65 1.438(5) . ?
C66 C67 1.457(5) . ?
C5 C4 1.432(5) . ?
C5 C6 1.449(4) . ?
C21 H21 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.355(5) . ?
C70 H70 0.9300 . ?
C70 C71 1.385(4) . ?
C19 C8 1.372(4) . ?
C63 C62 1.447(4) . ?
C63 C64 1.449(4) . ?
C11 C12 1.433(4) . ?
C11 C10 1.455(4) . ?
C2 C3 1.437(4) . ?
C94 H94 0.9300 . ?
C94 C73 1.372(4) . ?
C88 H88 0.9300 . ?
C88 C87 1.360(5) . ?
C45 H45 0.9800 . ?
C45 C46 1.528(5) . ?
C45 C47 1.533(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.393(4) . ?
C13 C14 1.444(4) . ?
C73 C72 1.480(4) . ?
C100 H100 0.9800 . ?
C100 C102 1.535(5) . ?
C100 C101 1.531(5) . ?
C108 H108 0.9800 . ?
C108 C109 1.537(4) . ?
C108 C110 1.540(5) . ?
C87 H87 0.9300 . ?
C87 C86 1.435(5) . ?
C12 H12 0.9300 . ?
C53 H53 0.9800 . ?
C53 C54 1.539(4) . ?
C53 C55 1.540(5) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C85 H85 0.9300 . ?
C85 C86 1.354(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.390(4) . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C98 C97 1.529(5) . ?
C111 H111 0.9800 . ?
C111 C113 1.527(5) . ?
C111 C112 1.528(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.392(5) . ?
C97 H97 0.9800 . ?
C97 C99 1.538(4) . ?
C62 H62 0.9300 . ?
C64 H64 0.9300 . ?
C64 C65 1.389(5) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C104 H10A 0.9600 . ?
C104 H10B 0.9600 . ?
C104 H10C 0.9600 . ?
C109 H10D 0.9600 . ?
C109 H10E 0.9600 . ?
C109 H10F 0.9600 . ?
C28 H28 0.9300 . ?
C28 C29 1.429(5) . ?
C65 H65 0.9300 . ?
C68 H68 0.9300 . ?
C68 C67 1.384(5) . ?
C29 H29 0.9300 . ?
C86 H86 0.9300 . ?
C71 H71 0.9300 . ?
C71 C72 1.443(4) . ?
C3 H3 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C9 H9 0.9300 . ?
C9 C10 1.387(5) . ?
C9 C8 1.455(4) . ?
C10 H10 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 C42 1.543(4) . ?
C8 C7 1.444(4) . ?
C42 H42 0.9800 . ?
C42 C43 1.502(5) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C105 H10G 0.9600 . ?
C105 H10H 0.9600 . ?
C105 H10I 0.9600 . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C7 H7 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C40 C39 1.527(5) . ?
C102 H10J 0.9600 . ?
C102 H10K 0.9600 . ?
C102 H10L 0.9600 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C67 H67 0.9300 . ?
C39 H39 0.9800 . ?
C39 C41 1.549(5) . ?
C113 H11D 0.9600 . ?
C113 H11E 0.9600 . ?
C113 H11F 0.9600 . ?
C114 H114 0.9800 . ?
C114 C116 1.527(6) . ?
C114 C115 1.547(5) . ?
C116 H11G 0.9600 . ?
C116 H11H 0.9600 . ?
C116 H11I 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C50 H50 0.9800 . ?
C50 C52 1.525(5) . ?
C50 C51 1.461(7) . ?
C112 H11J 0.9600 . ?
C112 H11K 0.9600 . ?
C112 H11L 0.9600 . ?
C115 H11M 0.9600 . ?
C115 H11N 0.9600 . ?
C115 H11O 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C101 H10M 0.9600 . ?
C101 H10N 0.9600 . ?
C101 H10O 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?

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
C96 Si4 C103 106.59(13) . . ?
C96 Si4 C100 108.16(14) . . ?
C96 Si4 C97 108.55(14) . . ?
C103 Si4 C97 108.53(14) . . ?
C100 Si4 C103 114.15(15) . . ?
C100 Si4 C97 110.66(15) . . ?
C107 Si3 C108 108.35(14) . . ?
C107 Si3 C111 107.83(14) . . ?
C107 Si3 C114 105.62(15) . . ?
C108 Si3 C114 111.04(15) . . ?
C111 Si3 C108 112.71(15) . . ?
C111 Si3 C114 110.95(17) . . ?
C38 Si1 C45 106.04(14) . . ?
C38 Si1 C42 108.18(14) . . ?
C38 Si1 C39 108.58(15) . . ?
C42 Si1 C45 112.93(16) . . ?
C42 Si1 C39 107.98(17) . . ?
C39 Si1 C45 112.95(15) . . ?
C49 Si2 C56 106.82(14) . . ?
C49 Si2 C53 108.95(14) . . ?
C49 Si2 C50 105.10(16) . . ?
C53 Si2 C56 112.78(14) . . ?
C50 Si2 C56 110.52(18) . . ?
C50 Si2 C53 112.2(2) . . ?
C23 C24 C33 119.5(3) . . ?
C25 C24 C23 121.5(3) . . ?
C25 C24 C33 119.0(3) . . ?
C84 C83 H83 119.1 . . ?
C82 C83 H83 119.1 . . ?
C82 C83 C84 121.8(3) . . ?
C48 C23 C24 119.2(3) . . ?
C22 C23 C24 120.9(3) . . ?
C22 C23 C48 119.8(3) . . ?
C31 C32 H32 119.1 . . ?
C31 C32 C33 121.7(3) . . ?
C33 C32 H32 119.1 . . ?
C49 C48 C23 178.7(3) . . ?
C21 C1 C15 118.8(3) . . ?
C21 C1 C2 121.2(3) . . ?
C2 C1 C15 120.1(2) . . ?
C92 C91 C82 119.7(3) . . ?
C90 C91 C92 121.6(3) . . ?
C90 C91 C82 118.6(3) . . ?
C36 C15 C1 118.6(2) . . ?
C36 C15 C14 121.6(3) . . ?
C14 C15 C1 119.8(2) . . ?
C78 C74 C75 107.7(3) . . ?
C72 C74 C78 123.6(3) . . ?
C72 C74 C75 124.0(3) . . ?
C91 C92 C106 119.5(3) . . ?
C93 C92 C91 120.5(3) . . ?
C93 C92 C106 120.0(3) . . ?
C74 C78 C77 108.4(3) . . ?
C69 C78 C74 123.2(3) . . ?
C69 C78 C77 123.8(3) . . ?
C92 C93 C81 120.1(3) . . ?
C92 C93 C94 121.2(3) . . ?
C94 C93 C81 118.7(3) . . ?
C15 C36 H36 118.7 . . ?
C15 C36 C35 122.5(3) . . ?
C35 C36 H36 118.7 . . ?
C106 C107 Si3 177.6(3) . . ?
C83 C84 C89 119.2(3) . . ?
C83 C84 C85 122.2(3) . . ?
C85 C84 C89 118.6(3) . . ?
C32 C31 C26 119.2(3) . . ?
C32 C31 C30 122.4(3) . . ?
C30 C31 C26 118.4(3) . . ?
C95 C96 Si4 179.0(3) . . ?
C90 C89 C84 119.5(3) . . ?
C90 C89 C88 121.8(3) . . ?
C88 C89 C84 118.7(3) . . ?
C76 C75 C74 107.6(3) . . ?
C60 C75 C74 124.5(3) . . ?
C60 C75 C76 123.1(3) . . ?
C37 C38 Si1 178.3(3) . . ?
C75 C76 C77 108.3(3) . . ?
C63 C76 C75 124.2(3) . . ?
C63 C76 C77 123.3(3) . . ?
C17 C18 C19 108.1(3) . . ?
C5 C18 C17 123.6(3) . . ?
C5 C18 C19 123.2(3) . . ?
C78 C69 C70 113.9(3) . . ?
C78 C69 C68 113.0(3) . . ?
C70 C69 C68 132.1(3) . . ?
C35 C34 C33 120.4(3) . . ?
C35 C34 C37 120.7(3) . . ?
C37 C34 C33 118.9(3) . . ?
C16 C20 C19 108.6(3) . . ?
C11 C20 C16 123.3(3) . . ?
C11 C20 C19 122.8(3) . . ?
C78 C77 C76 108.0(3) . . ?
C66 C77 C78 124.0(3) . . ?
C66 C77 C76 122.7(3) . . ?
C36 C35 C22 118.7(3) . . ?
C34 C35 C36 121.3(3) . . ?
C34 C35 C22 120.0(3) . . ?
Si4 C103 H103 105.8 . . ?
C104 C103 Si4 113.7(2) . . ?
C104 C103 H103 105.8 . . ?
C105 C103 Si4 114.5(2) . . ?
C105 C103 H103 105.8 . . ?
C105 C103 C104 110.4(3) . . ?
C79 C59 C60 121.8(3) . . ?
C79 C59 C73 118.3(3) . . ?
C73 C59 C60 119.9(2) . . ?
C18 C17 C16 108.0(3) . . ?
C2 C17 C18 123.3(3) . . ?
C2 C17 C16 124.0(3) . . ?
C96 C95 C80 177.7(3) . . ?
C60 C61 H61 119.1 . . ?
C62 C61 H61 119.1 . . ?
C62 C61 C60 121.8(3) . . ?
C107 C106 C92 179.1(3) . . ?
C48 C49 Si2 175.7(3) . . ?
C27 C26 C31 118.7(3) . . ?
C25 C26 C31 119.8(3) . . ?
C25 C26 C27 121.4(3) . . ?
C59 C79 H79 118.5 . . ?
C59 C79 C81 123.1(3) . . ?
C81 C79 H79 118.5 . . ?
C20 C16 C17 107.4(2) . . ?
C14 C16 C20 123.8(3) . . ?
C14 C16 C17 123.9(3) . . ?
C23 C22 C35 119.9(3) . . ?
C23 C22 C21 121.4(3) . . ?
C21 C22 C35 118.7(3) . . ?
C95 C80 C82 119.1(3) . . ?
C81 C80 C95 120.9(3) . . ?
C81 C80 C82 119.9(3) . . ?
Si2 C56 H56 107.4 . . ?
C57 C56 Si2 112.7(2) . . ?
C57 C56 H56 107.4 . . ?
C57 C56 C58 110.6(3) . . ?
C58 C56 Si2 111.1(2) . . ?
C58 C56 H56 107.4 . . ?
C32 C33 C24 119.0(3) . . ?
C32 C33 C34 121.6(3) . . ?
C34 C33 C24 119.3(3) . . ?
C75 C60 C59 114.3(3) . . ?
C75 C60 C61 114.8(3) . . ?
C61 C60 C59 130.3(3) . . ?
C91 C90 H90 119.1 . . ?
C89 C90 C91 121.8(3) . . ?
C89 C90 H90 119.1 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C77 C66 C65 114.7(3) . . ?
C77 C66 C67 112.6(3) . . ?
C65 C66 C67 131.7(3) . . ?
C18 C5 C4 113.7(3) . . ?
C18 C5 C6 113.8(3) . . ?
C4 C5 C6 131.3(3) . . ?
C79 C81 C93 118.4(3) . . ?
C80 C81 C93 120.3(3) . . ?
C80 C81 C79 121.3(3) . . ?
C1 C21 C22 122.6(3) . . ?
C1 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C31 C30 H30 119.5 . . ?
C29 C30 C31 121.1(3) . . ?
C29 C30 H30 119.5 . . ?
C38 C37 C34 177.5(3) . . ?
C69 C70 H70 119.0 . . ?
C71 C70 C69 122.1(3) . . ?
C71 C70 H70 119.0 . . ?
C18 C19 C20 107.8(3) . . ?
C8 C19 C18 123.3(3) . . ?
C8 C19 C20 123.5(3) . . ?
C76 C63 C62 113.5(3) . . ?
C76 C63 C64 114.3(3) . . ?
C62 C63 C64 131.1(3) . . ?
C20 C11 C12 114.0(3) . . ?
C20 C11 C10 114.3(3) . . ?
C12 C11 C10 130.5(3) . . ?
C17 C2 C1 114.4(3) . . ?
C17 C2 C3 114.3(3) . . ?
C3 C2 C1 130.7(3) . . ?
C93 C94 H94 118.7 . . ?
C73 C94 C93 122.7(3) . . ?
C73 C94 H94 118.7 . . ?
C89 C88 H88 119.7 . . ?
C87 C88 C89 120.7(3) . . ?
C87 C88 H88 119.7 . . ?
Si1 C45 H45 107.5 . . ?
C46 C45 Si1 111.6(2) . . ?
C46 C45 H45 107.5 . . ?
C47 C45 Si1 112.0(2) . . ?
C47 C45 H45 107.5 . . ?
C47 C45 C46 110.5(3) . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.9(3) . . ?
C14 C13 H13 119.1 . . ?
C94 C73 C59 118.9(3) . . ?
C94 C73 C72 120.6(3) . . ?
C72 C73 C59 120.5(3) . . ?
Si4 C100 H100 107.3 . . ?
C102 C100 Si4 110.8(2) . . ?
C102 C100 H100 107.3 . . ?
C101 C100 Si4 114.0(2) . . ?
C101 C100 H100 107.3 . . ?
C101 C100 C102 109.8(3) . . ?
Si3 C108 H108 106.6 . . ?
C109 C108 Si3 111.7(2) . . ?
C109 C108 H108 106.6 . . ?
C109 C108 C110 110.3(3) . . ?
C110 C108 Si3 114.4(2) . . ?
C110 C108 H108 106.6 . . ?
C88 C87 H87 119.8 . . ?
C88 C87 C86 120.3(3) . . ?
C86 C87 H87 119.8 . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.2(3) . . ?
C13 C12 H12 118.9 . . ?
Si2 C53 H53 106.9 . . ?
C54 C53 Si2 111.6(2) . . ?
C54 C53 H53 106.9 . . ?
C54 C53 C55 109.9(3) . . ?
C55 C53 Si2 114.1(2) . . ?
C55 C53 H53 106.9 . . ?
C16 C14 C15 114.8(3) . . ?
C16 C14 C13 114.0(3) . . ?
C13 C14 C15 130.8(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C84 C85 H85 119.5 . . ?
C86 C85 C84 121.0(3) . . ?
C86 C85 H85 119.5 . . ?
C5 C4 H4 118.9 . . ?
C3 C4 C5 122.2(3) . . ?
C3 C4 H4 118.9 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
Si3 C111 H111 107.3 . . ?
C113 C111 Si3 113.1(2) . . ?
C113 C111 H111 107.3 . . ?
C112 C111 Si3 110.5(3) . . ?
C112 C111 H111 107.3 . . ?
C112 C111 C113 111.1(3) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 C5 122.3(3) . . ?
C7 C6 H6 118.9 . . ?
Si4 C97 H97 106.3 . . ?
C98 C97 Si4 113.9(2) . . ?
C98 C97 H97 106.3 . . ?
C98 C97 C99 110.3(3) . . ?
C99 C97 Si4 113.2(2) . . ?
C99 C97 H97 106.3 . . ?
C61 C62 C63 121.9(3) . . ?
C61 C62 H62 119.0 . . ?
C63 C62 H62 119.0 . . ?
C63 C64 H64 119.0 . . ?
C65 C64 C63 122.0(3) . . ?
C65 C64 H64 119.0 . . ?
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 . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C108 C109 H10D 109.5 . . ?
C108 C109 H10E 109.5 . . ?
C108 C109 H10F 109.5 . . ?
H10D C109 H10E 109.5 . . ?
H10D C109 H10F 109.5 . . ?
H10E C109 H10F 109.5 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.5(3) . . ?
C29 C28 H28 119.7 . . ?
C66 C65 H65 119.0 . . ?
C64 C65 C66 121.9(3) . . ?
C64 C65 H65 119.0 . . ?
C69 C68 H68 118.9 . . ?
C67 C68 C69 122.2(3) . . ?
C67 C68 H68 118.9 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C87 C86 H86 119.7 . . ?
C85 C86 C87 120.6(3) . . ?
C85 C86 H86 119.7 . . ?
C70 C71 H71 118.7 . . ?
C70 C71 C72 122.7(3) . . ?
C72 C71 H71 118.7 . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 H3 118.9 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C10 C9 H9 119.0 . . ?
C10 C9 C8 121.9(3) . . ?
C8 C9 H9 119.0 . . ?
C11 C10 H10 119.1 . . ?
C9 C10 C11 121.8(3) . . ?
C9 C10 H10 119.1 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
C19 C8 C9 114.2(3) . . ?
C19 C8 C7 114.3(3) . . ?
C7 C8 C9 130.4(3) . . ?
C74 C72 C73 114.2(3) . . ?
C74 C72 C71 113.7(3) . . ?
C71 C72 C73 131.7(3) . . ?
Si1 C42 H42 105.7 . . ?
C44 C42 Si1 111.9(2) . . ?
C44 C42 H42 105.7 . . ?
C43 C42 Si1 115.0(3) . . ?
C43 C42 C44 111.9(3) . . ?
C43 C42 H42 105.7 . . ?
C83 C82 C91 119.0(3) . . ?
C83 C82 C80 121.5(3) . . ?
C80 C82 C91 119.4(3) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C103 C105 H10G 109.5 . . ?
C103 C105 H10H 109.5 . . ?
C103 C105 H10I 109.5 . . ?
H10G C105 H10H 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C108 C110 H11A 109.5 . . ?
C108 C110 H11B 109.5 . . ?
C108 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C6 C7 C8 121.7(3) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
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 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
C100 C102 H10J 109.5 . . ?
C100 C102 H10K 109.5 . . ?
C100 C102 H10L 109.5 . . ?
H10J C102 H10K 109.5 . . ?
H10J C102 H10L 109.5 . . ?
H10K C102 H10L 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C66 C67 H67 118.5 . . ?
C68 C67 C66 123.0(3) . . ?
C68 C67 H67 118.5 . . ?
Si1 C39 H39 106.2 . . ?
C40 C39 Si1 114.5(2) . . ?
C40 C39 H39 106.2 . . ?
C40 C39 C41 110.9(3) . . ?
C41 C39 Si1 112.1(3) . . ?
C41 C39 H39 106.2 . . ?
C111 C113 H11D 109.5 . . ?
C111 C113 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
H11D C113 H11E 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
Si3 C114 H114 106.7 . . ?
C116 C114 Si3 111.1(2) . . ?
C116 C114 H114 106.7 . . ?
C116 C114 C115 112.1(3) . . ?
C115 C114 Si3 113.1(3) . . ?
C115 C114 H114 106.7 . . ?
C114 C116 H11G 109.5 . . ?
C114 C116 H11H 109.5 . . ?
C114 C116 H11I 109.5 . . ?
H11G C116 H11H 109.5 . . ?
H11G C116 H11I 109.5 . . ?
H11H C116 H11I 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si2 C50 H50 104.2 . . ?
C52 C50 Si2 114.4(3) . . ?
C52 C50 H50 104.2 . . ?
C51 C50 Si2 113.0(3) . . ?
C51 C50 H50 104.2 . . ?
C51 C50 C52 115.2(4) . . ?
C111 C112 H11J 109.5 . . ?
C111 C112 H11K 109.5 . . ?
C111 C112 H11L 109.5 . . ?
H11J C112 H11K 109.5 . . ?
H11J C112 H11L 109.5 . . ?
H11K C112 H11L 109.5 . . ?
C114 C115 H11M 109.5 . . ?
C114 C115 H11N 109.5 . . ?
C114 C115 H11O 109.5 . . ?
H11M C115 H11N 109.5 . . ?
H11M C115 H11O 109.5 . . ?
H11N C115 H11O 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C100 C101 H10M 109.5 . . ?
C100 C101 H10N 109.5 . . ?
C100 C101 H10O 109.5 . . ?
H10M C101 H10N 109.5 . . ?
H10M C101 H10O 109.5 . . ?
H10N C101 H10O 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 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
C24 C23 C22 C35 0.3(4) . . . . ?
C24 C23 C22 C21 -179.9(3) . . . . ?
C83 C84 C89 C90 -3.0(4) . . . . ?
C83 C84 C89 C88 178.3(3) . . . . ?
C83 C84 C85 C86 -178.7(3) . . . . ?
C23 C24 C33 C32 177.6(3) . . . . ?
C23 C24 C33 C34 0.8(4) . . . . ?
C23 C24 C25 C26 -177.5(3) . . . . ?
C23 C22 C21 C1 178.5(3) . . . . ?
C32 C31 C26 C27 -179.3(3) . . . . ?
C32 C31 C26 C25 -1.5(4) . . . . ?
C32 C31 C30 C29 178.6(3) . . . . ?
C48 C23 C22 C35 178.8(3) . . . . ?
C48 C23 C22 C21 -1.4(4) . . . . ?
C1 C15 C36 C35 -1.3(4) . . . . ?
C1 C15 C14 C16 13.0(4) . . . . ?
C1 C15 C14 C13 -158.4(3) . . . . ?
C1 C2 C3 C4 -164.5(3) . . . . ?
C91 C92 C93 C81 0.7(4) . . . . ?
C91 C92 C93 C94 -179.5(3) . . . . ?
C15 C1 C21 C22 0.1(4) . . . . ?
C15 C1 C2 C17 -14.4(4) . . . . ?
C15 C1 C2 C3 156.0(3) . . . . ?
C15 C36 C35 C34 -179.6(3) . . . . ?
C15 C36 C35 C22 -0.3(4) . . . . ?
C74 C78 C69 C70 -7.7(4) . . . . ?
C74 C78 C69 C68 162.3(3) . . . . ?
C74 C78 C77 C76 -0.6(3) . . . . ?
C74 C78 C77 C66 -155.4(3) . . . . ?
C74 C75 C76 C77 -1.0(3) . . . . ?
C74 C75 C76 C63 156.2(3) . . . . ?
C74 C75 C60 C59 13.2(4) . . . . ?
C74 C75 C60 C61 -159.3(3) . . . . ?
C92 C91 C90 C89 180.0(3) . . . . ?
C92 C91 C82 C83 178.4(3) . . . . ?
C92 C91 C82 C80 -3.6(4) . . . . ?
C92 C93 C81 C79 -179.5(3) . . . . ?
C92 C93 C81 C80 -0.6(4) . . . . ?
C92 C93 C94 C73 179.9(3) . . . . ?
C78 C74 C75 C76 0.7(3) . . . . ?
C78 C74 C75 C60 156.5(3) . . . . ?
C78 C74 C72 C73 -165.8(3) . . . . ?
C78 C74 C72 C71 7.1(4) . . . . ?
C78 C69 C70 C71 8.2(4) . . . . ?
C78 C69 C68 C67 -10.6(4) . . . . ?
C78 C77 C66 C65 160.5(3) . . . . ?
C78 C77 C66 C67 -9.6(4) . . . . ?
C93 C94 C73 C59 -0.5(4) . . . . ?
C93 C94 C73 C72 179.9(3) . . . . ?
C36 C15 C14 C16 -167.1(3) . . . . ?
C36 C15 C14 C13 21.5(5) . . . . ?
C36 C35 C22 C23 -178.4(3) . . . . ?
C36 C35 C22 C21 1.9(4) . . . . ?
C107 Si3 C108 C109 165.3(2) . . . . ?
C107 Si3 C108 C110 39.1(3) . . . . ?
C107 Si3 C111 C113 -67.4(3) . . . . ?
C107 Si3 C111 C112 57.8(3) . . . . ?
C107 Si3 C114 C116 68.9(3) . . . . ?
C107 Si3 C114 C115 -164.0(3) . . . . ?
C84 C83 C82 C91 0.9(4) . . . . ?
C84 C83 C82 C80 -177.0(3) . . . . ?
C84 C89 C90 C91 2.2(4) . . . . ?
C84 C89 C88 C87 1.0(4) . . . . ?
C84 C85 C86 C87 0.0(5) . . . . ?
C31 C32 C33 C24 0.0(4) . . . . ?
C31 C32 C33 C34 176.7(3) . . . . ?
C31 C26 C27 C28 0.6(4) . . . . ?
C31 C26 C25 C24 -0.2(4) . . . . ?
C31 C30 C29 C28 0.6(5) . . . . ?
C96 Si4 C103 C104 -176.3(2) . . . . ?
C96 Si4 C103 C105 -48.1(3) . . . . ?
C96 Si4 C100 C102 -60.2(3) . . . . ?
C96 Si4 C100 C101 64.2(3) . . . . ?
C89 C84 C85 C86 0.5(4) . . . . ?
C89 C88 C87 C86 -0.5(5) . . . . ?
C75 C74 C78 C69 -156.6(3) . . . . ?
C75 C74 C78 C77 0.0(3) . . . . ?
C75 C74 C72 C73 -12.9(4) . . . . ?
C75 C74 C72 C71 160.0(3) . . . . ?
C75 C76 C77 C78 1.0(3) . . . . ?
C75 C76 C77 C66 156.2(3) . . . . ?
C75 C76 C63 C62 7.2(4) . . . . ?
C75 C76 C63 C64 -161.9(3) . . . . ?
C38 Si1 C45 C46 -66.9(3) . . . . ?
C38 Si1 C45 C47 57.6(3) . . . . ?
C38 Si1 C42 C44 -151.9(2) . . . . ?
C38 Si1 C42 C43 -22.9(4) . . . . ?
C38 Si1 C39 C40 35.2(3) . . . . ?
C38 Si1 C39 C41 162.7(2) . . . . ?
C76 C75 C60 C59 165.5(3) . . . . ?
C76 C75 C60 C61 -7.1(4) . . . . ?
C76 C77 C66 C65 9.3(4) . . . . ?
C76 C77 C66 C67 -160.8(3) . . . . ?
C76 C63 C62 C61 -7.3(4) . . . . ?
C76 C63 C64 C65 9.0(5) . . . . ?
C18 C17 C16 C20 0.4(3) . . . . ?
C18 C17 C16 C14 -155.6(3) . . . . ?
C18 C17 C2 C1 166.8(3) . . . . ?
C18 C17 C2 C3 -5.3(4) . . . . ?
C18 C5 C4 C3 -7.1(4) . . . . ?
C18 C5 C6 C7 9.3(4) . . . . ?
C18 C19 C8 C9 -160.2(3) . . . . ?
C18 C19 C8 C7 9.0(4) . . . . ?
C69 C78 C77 C76 155.8(3) . . . . ?
C69 C78 C77 C66 1.1(5) . . . . ?
C69 C70 C71 C72 -1.3(5) . . . . ?
C69 C68 C67 C66 2.2(5) . . . . ?
C34 C35 C22 C23 0.9(4) . . . . ?
C34 C35 C22 C21 -178.9(3) . . . . ?
C20 C16 C14 C15 -166.6(3) . . . . ?
C20 C16 C14 C13 6.3(4) . . . . ?
C20 C19 C8 C9 -9.1(4) . . . . ?
C20 C19 C8 C7 160.2(3) . . . . ?
C20 C11 C12 C13 6.6(4) . . . . ?
C20 C11 C10 C9 -10.0(4) . . . . ?
C77 C78 C69 C70 -160.8(3) . . . . ?
C77 C78 C69 C68 9.2(4) . . . . ?
C77 C76 C63 C62 161.2(3) . . . . ?
C77 C76 C63 C64 -7.9(4) . . . . ?
C77 C66 C65 C64 -8.1(5) . . . . ?
C77 C66 C67 C68 8.0(4) . . . . ?
C35 C34 C33 C24 0.3(4) . . . . ?
C35 C34 C33 C32 -176.3(3) . . . . ?
C35 C22 C21 C1 -1.7(4) . . . . ?
C103 Si4 C100 C102 -178.7(2) . . . . ?
C103 Si4 C100 C101 -54.3(3) . . . . ?
C59 C79 C81 C93 -0.4(4) . . . . ?
C59 C79 C81 C80 -179.2(3) . . . . ?
C59 C73 C72 C74 12.0(4) . . . . ?
C59 C73 C72 C71 -159.2(3) . . . . ?
C17 C18 C5 C4 8.0(4) . . . . ?
C17 C18 C5 C6 -161.2(3) . . . . ?
C17 C18 C19 C20 0.8(3) . . . . ?
C17 C18 C19 C8 155.8(3) . . . . ?
C17 C16 C14 C15 -14.5(4) . . . . ?
C17 C16 C14 C13 158.4(3) . . . . ?
C17 C2 C3 C4 5.9(4) . . . . ?
C95 C80 C81 C93 175.6(3) . . . . ?
C95 C80 C81 C79 -5.6(4) . . . . ?
C95 C80 C82 C83 4.3(4) . . . . ?
C95 C80 C82 C91 -173.6(3) . . . . ?
C106 C92 C93 C81 179.3(3) . . . . ?
C106 C92 C93 C94 -0.9(4) . . . . ?
C49 Si2 C56 C57 -63.9(3) . . . . ?
C49 Si2 C56 C58 60.9(3) . . . . ?
C49 Si2 C53 C54 161.8(2) . . . . ?
C49 Si2 C53 C55 36.5(3) . . . . ?
C49 Si2 C50 C52 -174.1(3) . . . . ?
C49 Si2 C50 C51 51.5(5) . . . . ?
C26 C31 C30 C29 -0.1(5) . . . . ?
C26 C27 C28 C29 -0.1(5) . . . . ?
C79 C59 C60 C75 167.1(3) . . . . ?
C79 C59 C60 C61 -21.7(5) . . . . ?
C79 C59 C73 C94 0.9(4) . . . . ?
C79 C59 C73 C72 -179.5(3) . . . . ?
C16 C20 C19 C18 -0.6(3) . . . . ?
C16 C20 C19 C8 -155.5(3) . . . . ?
C16 C20 C11 C12 -7.7(4) . . . . ?
C16 C20 C11 C10 161.5(3) . . . . ?
C16 C17 C2 C1 14.1(4) . . . . ?
C16 C17 C2 C3 -157.9(3) . . . . ?
C56 Si2 C53 C54 43.4(3) . . . . ?
C56 Si2 C53 C55 -81.9(3) . . . . ?
C56 Si2 C50 C52 -59.2(4) . . . . ?
C56 Si2 C50 C51 166.4(4) . . . . ?
C33 C24 C23 C48 -179.7(3) . . . . ?
C33 C24 C23 C22 -1.2(4) . . . . ?
C33 C24 C25 C26 1.8(4) . . . . ?
C33 C32 C31 C26 1.6(4) . . . . ?
C33 C32 C31 C30 -177.1(3) . . . . ?
C33 C34 C35 C36 178.0(2) . . . . ?
C33 C34 C35 C22 -1.2(4) . . . . ?
C60 C75 C76 C77 -157.3(3) . . . . ?
C60 C75 C76 C63 0.0(5) . . . . ?
C60 C59 C79 C81 179.5(3) . . . . ?
C60 C59 C73 C94 -179.1(3) . . . . ?
C60 C59 C73 C72 0.6(4) . . . . ?
C60 C61 C62 C63 0.5(5) . . . . ?
C90 C91 C92 C93 -178.5(3) . . . . ?
C90 C91 C92 C106 2.9(4) . . . . ?
C90 C91 C82 C83 -1.7(4) . . . . ?
C90 C91 C82 C80 176.3(3) . . . . ?
C90 C89 C88 C87 -177.7(3) . . . . ?
C27 C26 C25 C24 177.5(3) . . . . ?
C27 C28 C29 C30 -0.5(5) . . . . ?
C25 C24 C23 C48 -0.4(4) . . . . ?
C25 C24 C23 C22 178.1(2) . . . . ?
C25 C24 C33 C32 -1.7(4) . . . . ?
C25 C24 C33 C34 -178.5(3) . . . . ?
C25 C26 C27 C28 -177.1(3) . . . . ?
C5 C18 C17 C16 154.5(3) . . . . ?
C5 C18 C17 C2 -1.9(5) . . . . ?
C5 C18 C19 C20 -154.6(3) . . . . ?
C5 C18 C19 C8 0.4(5) . . . . ?
C5 C4 C3 C2 0.3(5) . . . . ?
C5 C6 C7 C8 0.0(5) . . . . ?
C81 C93 C94 C73 -0.3(4) . . . . ?
C81 C80 C82 C83 -178.4(3) . . . . ?
C81 C80 C82 C91 3.7(4) . . . . ?
C21 C1 C15 C36 1.5(4) . . . . ?
C21 C1 C15 C14 -178.6(3) . . . . ?
C21 C1 C2 C17 165.4(3) . . . . ?
C21 C1 C2 C3 -24.2(5) . . . . ?
C30 C31 C26 C27 -0.5(4) . . . . ?
C30 C31 C26 C25 177.3(3) . . . . ?
C37 C34 C35 C36 -0.7(4) . . . . ?
C37 C34 C35 C22 -180.0(3) . . . . ?
C37 C34 C33 C24 179.1(3) . . . . ?
C37 C34 C33 C32 2.4(4) . . . . ?
C70 C69 C68 C67 157.0(3) . . . . ?
C70 C71 C72 C74 -6.4(4) . . . . ?
C70 C71 C72 C73 164.9(3) . . . . ?
C19 C18 C17 C16 -0.7(3) . . . . ?
C19 C18 C17 C2 -157.1(3) . . . . ?
C19 C18 C5 C4 159.6(3) . . . . ?
C19 C18 C5 C6 -9.6(4) . . . . ?
C19 C20 C16 C17 0.1(3) . . . . ?
C19 C20 C16 C14 156.1(3) . . . . ?
C19 C20 C11 C12 -159.1(3) . . . . ?
C19 C20 C11 C10 10.2(4) . . . . ?
C19 C8 C7 C6 -9.1(4) . . . . ?
C63 C76 C77 C78 -156.5(3) . . . . ?
C63 C76 C77 C66 -1.3(5) . . . . ?
C63 C64 C65 C66 -1.1(5) . . . . ?
C11 C20 C16 C17 -154.7(3) . . . . ?
C11 C20 C16 C14 1.3(5) . . . . ?
C11 C20 C19 C18 154.4(3) . . . . ?
C11 C20 C19 C8 -0.6(5) . . . . ?
C2 C1 C15 C36 -178.7(3) . . . . ?
C2 C1 C15 C14 1.2(4) . . . . ?
C2 C1 C21 C22 -179.7(2) . . . . ?
C2 C17 C16 C20 156.5(3) . . . . ?
C2 C17 C16 C14 0.6(5) . . . . ?
C94 C93 C81 C79 0.8(4) . . . . ?
C94 C93 C81 C80 179.6(3) . . . . ?
C94 C73 C72 C74 -168.3(3) . . . . ?
C94 C73 C72 C71 20.4(5) . . . . ?
C88 C89 C90 C91 -179.1(3) . . . . ?
C88 C87 C86 C85 0.0(5) . . . . ?
C45 Si1 C42 C44 -34.9(3) . . . . ?
C45 Si1 C42 C43 94.2(3) . . . . ?
C45 Si1 C39 C40 -82.1(3) . . . . ?
C45 Si1 C39 C41 45.4(3) . . . . ?
C73 C59 C79 C81 -0.4(4) . . . . ?
C73 C59 C60 C75 -12.9(4) . . . . ?
C73 C59 C60 C61 158.2(3) . . . . ?
C100 Si4 C103 C104 -56.9(3) . . . . ?
C100 Si4 C103 C105 71.2(3) . . . . ?
C108 Si3 C111 C113 52.2(3) . . . . ?
C108 Si3 C111 C112 177.4(3) . . . . ?
C108 Si3 C114 C116 -48.3(3) . . . . ?
C108 Si3 C114 C115 78.8(3) . . . . ?
C12 C11 C10 C9 157.0(3) . . . . ?
C12 C13 C14 C15 164.2(3) . . . . ?
C12 C13 C14 C16 -7.2(4) . . . . ?
C53 Si2 C56 C57 55.8(3) . . . . ?
C53 Si2 C56 C58 -179.4(2) . . . . ?
C53 Si2 C50 C52 67.7(4) . . . . ?
C53 Si2 C50 C51 -66.8(5) . . . . ?
C14 C15 C36 C35 178.7(3) . . . . ?
C14 C13 C12 C11 0.8(5) . . . . ?
C85 C84 C89 C90 177.7(3) . . . . ?
C85 C84 C89 C88 -1.0(4) . . . . ?
C4 C5 C6 C7 -157.4(3) . . . . ?
C111 Si3 C108 C109 46.0(3) . . . . ?
C111 Si3 C108 C110 -80.2(3) . . . . ?
C111 Si3 C114 C116 -174.5(2) . . . . ?
C111 Si3 C114 C115 -47.4(3) . . . . ?
C6 C5 C4 C3 159.6(3) . . . . ?
C97 Si4 C103 C104 67.0(3) . . . . ?
C97 Si4 C103 C105 -164.9(2) . . . . ?
C97 Si4 C100 C102 58.5(3) . . . . ?
C97 Si4 C100 C101 -177.0(3) . . . . ?
C62 C61 C60 C75 6.7(4) . . . . ?
C62 C61 C60 C59 -164.4(3) . . . . ?
C62 C63 C64 C65 -157.7(3) . . . . ?
C64 C63 C62 C61 159.5(3) . . . . ?
C65 C66 C67 C68 -160.1(3) . . . . ?
C68 C69 C70 C71 -159.4(3) . . . . ?
C9 C8 C7 C6 158.1(3) . . . . ?
C10 C11 C12 C13 -160.4(3) . . . . ?
C10 C9 C8 C19 8.9(4) . . . . ?
C10 C9 C8 C7 -158.2(3) . . . . ?
C8 C9 C10 C11 0.6(5) . . . . ?
C72 C74 C78 C69 0.0(5) . . . . ?
C72 C74 C78 C77 156.6(3) . . . . ?
C72 C74 C75 C76 -155.8(3) . . . . ?
C72 C74 C75 C60 0.0(5) . . . . ?
C42 Si1 C45 C46 174.8(2) . . . . ?
C42 Si1 C45 C47 -60.7(3) . . . . ?
C42 Si1 C39 C40 152.3(3) . . . . ?
C42 Si1 C39 C41 -80.2(3) . . . . ?
C82 C83 C84 C89 1.4(4) . . . . ?
C82 C83 C84 C85 -179.3(3) . . . . ?
C82 C91 C92 C93 1.4(4) . . . . ?
C82 C91 C92 C106 -177.2(3) . . . . ?
C82 C91 C90 C89 0.2(4) . . . . ?
C82 C80 C81 C93 -1.6(4) . . . . ?
C82 C80 C81 C79 177.2(3) . . . . ?
C67 C66 C65 C64 159.8(3) . . . . ?
C39 Si1 C45 C46 51.9(3) . . . . ?
C39 Si1 C45 C47 176.4(2) . . . . ?
C39 Si1 C42 C44 90.7(3) . . . . ?
C39 Si1 C42 C43 -140.2(3) . . . . ?
C114 Si3 C108 C109 -79.2(3) . . . . ?
C114 Si3 C108 C110 154.6(2) . . . . ?
C114 Si3 C111 C113 177.4(2) . . . . ?
C114 Si3 C111 C112 -57.4(3) . . . . ?
C50 Si2 C56 C57 -177.7(2) . . . . ?
C50 Si2 C56 C58 -52.9(3) . . . . ?
C50 Si2 C53 C54 -82.2(3) . . . . ?
C50 Si2 C53 C55 152.5(2) . . . . ?

_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 2.019
_oxdiff_exptl_absorpt_empirical_full_min 0.397
####################################################################### 
# 
# 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_exp_5922(1)(1)
_database_code_depnum_ccdc_archive 'CCDC 2172312'
loop_
_audit_author_name
_audit_author_address
'Qi '
;BNU
China
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-08-03 downloaded from the CCDC.
;
_audit_creation_date             2021-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H106 Si4'
_chemical_formula_sum            'C96 H106 Si4'
_chemical_formula_weight         1372.16
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   8.74760(10)
_cell_length_b                   16.0057(3)
_cell_length_c                   57.0011(11)
_cell_angle_alpha                90
_cell_angle_beta                 92.5220(10)
_cell_angle_gamma                90
_cell_volume                     7973.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20533
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.5617
_cell_measurement_theta_min      3.6122
_shelx_estimated_absorpt_T_max   0.820
_shelx_estimated_absorpt_T_min   0.714
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            51982
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.612
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11476
_reflns_number_total             14177
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.306
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1030
_refine_ls_number_reflns         14177
_refine_ls_number_restraints     368
_refine_ls_R_factor_all          0.1536
_refine_ls_R_factor_gt           0.1390
_refine_ls_restrained_S_all      1.995
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4377
_refine_ls_wR_factor_ref         0.4519
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C88-C89 = C88-C90 = C4AA-C3AA = C3AA-C7AA = C94-C100 = C94-C95 = C0AA-C96 =
 C1AA-C0AA = C93-C91 = C92-C91 = C5AA-C2AA = C2AA-C6AA
 1.55 with sigma of 0.01
 Si1-C91
 1.85 with sigma of 0.01
 C89-C90
 2.5 with sigma of 0.01
 C72-C70
 1.55 with sigma of 0.01
 C91-C94
 3.15 with sigma of 0.01
 C93-C92
 2.5 with sigma of 0.01
 C94-C91
 3.1 with sigma of 0.01
 C94-C88
 3.1 with sigma of 0.01
 C91-C88
 3.1 with sigma of 0.01
 Si1-C95
 3.1 with sigma of 0.01
 Si1-C91 = Si1-C88 = Si1-C94
 1.85 with sigma of 0.01
 Si1-C100
 3.1 with sigma of 0.01
 C95-C100
 2.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C60 \\sim Si0A \\sim C0AA \\sim C1AA \\sim C2AA \\sim C3AA \\sim C4AA \\sim
C5AA \\sim C6AA \\sim C7AA \\sim C96 \\sim Si1 \\sim C88 \\sim C91 \\sim C90
\\sim C95 \\sim C100 \\sim C89 \\sim C92 \\sim C94 \\sim C93 \\sim C59: within
2A with sigma of 0.004 and sigma for terminal atoms of 0.008
Si3 \\sim C76 \\sim C78 \\sim C77 \\sim C70 \\sim C73 \\sim C74 \\sim C75 \\sim
C71 \\sim C72: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C80 \\sim C79 \\sim C81: within 2A with sigma of 0.004 and sigma for terminal
atoms of 0.008
C82 \\sim Si4: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
C87 \\sim C85 \\sim C105 \\sim C86: within 2A with sigma of 0.004 and sigma for
terminal atoms of 0.008
4. Others
 Fixed Sof: H86D(0.5) H86E(0.5) H86F(0.5) H86A(0.5) H86B(0.5) H86C(0.5)
 H87D(0.5) H87E(0.5) H87F(0.5) H87A(0.5) H87B(0.5) H87C(0.5) Si0A(0.6)
 C0AA(0.6) H0AA(0.6) C1AA(0.6) H1AA(0.6) H1AB(0.6) H1AC(0.6) C2AA(0.6)
 H2AA(0.6) C3AA(0.6) H3AA(0.6) C4AA(0.6) H4AA(0.6) H4AB(0.6) H4AC(0.6)
 C5AA(0.6) H5AA(0.6) H5AB(0.6) H5AC(0.6) C6AA(0.6) H6AA(0.6) H6AB(0.6)
 H6AC(0.6) C7AA(0.6) H7AA(0.6) H7AB(0.6) H7AC(0.6) C96(0.6) H96A(0.6) H96B(0.6)
 H96C(0.6) Si1(0.4) C88(0.4) H88(0.4) C91(0.4) H91(0.4) C90(0.4) H90A(0.4)
 H90B(0.4) H90C(0.4) C95(0.4) H95A(0.4) H95B(0.4) H95C(0.4) C100(0.4) H10A(0.4)
 H10B(0.4) H10C(0.4) C89(0.4) H89A(0.4) H89B(0.4) H89C(0.4) C92(0.4) H92A(0.4)
 H92B(0.4) H92C(0.4) C94(0.4) H94(0.4) C93(0.4) H93A(0.4) H93B(0.4) H93C(0.4)
 C105(0.5) H105(0.5) C85(0.5) H85(0.5)
5.a Ternary CH refined with riding coordinates:
 C76(H76), C67(H67), C82(H82), C79(H79), C61(H61), C64(H64), C70(H70),
 C73(H73), C0AA(H0AA), C2AA(H2AA), C3AA(H3AA), C88(H88), C91(H91), C94(H94),
 C105(H105), C85(H85)
5.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C13(H13), C2(H2), C6(H6), C20(H20), C21(H21), C8(H8), C11(H11),
 C23(H23), C27(H27), C38(H38), C46(H46), C9(H9), C45(H45), C24(H24), C10(H10),
 C42(H42), C31(H31), C36(H36), C33(H33), C35(H35), C34(H34)
5.c Idealised Me refined as rotating group:
 C86(H86D,H86E,H86F), C86(H86A,H86B,H86C), C81(H81A,H81B,H81C), C66(H66A,H66B,
 H66C), C78(H78A,H78B,H78C), C68(H68A,H68B,H68C), C77(H77A,H77B,H77C), C62(H62A,
 H62B,H62C), C65(H65A,H65B,H65C), C87(H87D,H87E,H87F), C87(H87A,H87B,H87C),
 C69(H69A,H69B,H69C), C84(H84A,H84B,H84C), C83(H83A,H83B,H83C), C74(H74A,H74B,
 H74C), C63(H63A,H63B,H63C), C80(H80A,H80B,H80C), C75(H75A,H75B,H75C), C71(H71A,
 H71B,H71C), C72(H72A,H72B,H72C), C1AA(H1AA,H1AB,H1AC), C4AA(H4AA,H4AB,H4AC),
 C5AA(H5AA,H5AB,H5AC), C6AA(H6AA,H6AB,H6AC), C7AA(H7AA,H7AB,H7AC), C96(H96A,
 H96B,H96C), C90(H90A,H90B,H90C), C95(H95A,H95B,H95C), C100(H10A,H10B,H10C),
 C89(H89A,H89B,H89C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Si2 Si -0.22449(16) 0.41550(11) 0.63109(3) 0.0715(5) Uani 1 1 d . . . . .
Si3 Si 0.5237(2) 0.61575(13) 0.74317(3) 0.0849(6) Uani 1 1 d . U . . .
Si4 Si 1.4526(2) 0.99690(13) 0.64433(3) 0.0917(6) Uani 1 1 d . U . . .
C50 C 0.6588(5) 0.7636(3) 0.57330(8) 0.0565(11) Uani 1 1 d . . . . .
C14 C -0.2637(5) 0.6297(3) 0.52963(8) 0.0527(10) Uani 1 1 d . . . . .
C5 C -0.2831(5) 0.5782(3) 0.54997(8) 0.0514(10) Uani 1 1 d . . . . .
C22 C 0.7014(6) 0.8301(3) 0.55965(9) 0.0597(11) Uani 1 1 d . . . . .
C19 C 0.4035(5) 0.7477(3) 0.55507(8) 0.0535(10) Uani 1 1 d . . . . .
C4 C -0.1645(5) 0.5765(3) 0.56775(8) 0.0514(10) Uani 1 1 d . . . . .
C16 C -0.0101(5) 0.6725(3) 0.54460(8) 0.0509(10) Uani 1 1 d . . . . .
C15 C -0.1285(5) 0.6745(3) 0.52723(8) 0.0518(10) Uani 1 1 d . . . . .
C7 C -0.5405(5) 0.5408(3) 0.53615(8) 0.0554(11) Uani 1 1 d . . . . .
C3 C -0.0293(5) 0.6240(3) 0.56546(8) 0.0493(9) Uani 1 1 d . . . . .
C48 C 0.4890(5) 0.6831(3) 0.59264(8) 0.0571(11) Uani 1 1 d . . . . .
C49 C 0.5134(5) 0.7238(3) 0.57081(8) 0.0550(11) Uani 1 1 d . . . . .
C17 C 0.1335(5) 0.7140(3) 0.54230(8) 0.0520(10) Uani 1 1 d . . . . .
H17 H 0.1481 0.7462 0.5286 0.062 Uiso 1 1 calc R . . . .
C1 C 0.2249(5) 0.6655(3) 0.58102(8) 0.0551(10) Uani 1 1 d . . . . .
C51 C 0.7218(5) 0.7475(3) 0.59611(9) 0.0572(11) Uani 1 1 d . . . . .
C18 C 0.2502(5) 0.7095(3) 0.55888(8) 0.0532(10) Uani 1 1 d . . . . .
C13 C -0.3866(5) 0.6341(3) 0.51276(8) 0.0568(11) Uani 1 1 d . . . . .
H13 H -0.3750 0.6666 0.4990 0.068 Uiso 1 1 calc R . . . .
C47 C 0.3441(5) 0.6624(3) 0.59963(9) 0.0575(11) Uani 1 1 d . . . . .
C2 C 0.0875(5) 0.6251(3) 0.58325(8) 0.0513(10) Uani 1 1 d . . . . .
H2 H 0.0706 0.5965 0.5975 0.062 Uiso 1 1 calc R . . . .
C12 C -0.5242(5) 0.5924(3) 0.51565(9) 0.0573(11) Uani 1 1 d . . . . .
C6 C -0.4213(5) 0.5346(3) 0.55249(8) 0.0537(10) Uani 1 1 d . . . . .
H6 H -0.4322 0.5000 0.5659 0.064 Uiso 1 1 calc R . . . .
C54 C -0.1960(5) 0.4818(4) 0.60530(9) 0.0628(12) Uani 1 1 d . . . . .
C25 C 0.8328(5) 0.7953(3) 0.60672(9) 0.0611(12) Uani 1 1 d . . . . .
C52 C 0.6133(5) 0.6983(3) 0.60808(8) 0.0578(11) Uani 1 1 d . . . . .
C53 C -0.1814(5) 0.5255(3) 0.58815(8) 0.0558(11) Uani 1 1 d . . . . .
C20 C 0.4501(5) 0.8106(3) 0.53870(8) 0.0559(10) Uani 1 1 d . . . . .
H20 H 0.3813 0.8262 0.5261 0.067 Uiso 1 1 calc R . . . .
C59 C -0.1106(6) 0.7245(3) 0.50640(9) 0.0623(11) Uani 1 1 d . U . . .
C39 C 1.0061(5) 0.7968(4) 0.72008(9) 0.0637(12) Uani 1 1 d . . . . .
C40 C 0.8819(6) 0.7608(4) 0.70695(9) 0.0645(12) Uani 1 1 d . . . . .
C21 C 0.5922(5) 0.8490(3) 0.54082(9) 0.0607(11) Uani 1 1 d . . . . .
H21 H 0.6183 0.8892 0.5294 0.073 Uiso 1 1 calc R . . . .
C55 C 0.7657(5) 0.7159(4) 0.71866(9) 0.0641(12) Uani 1 1 d . . . . .
C8 C -0.6839(6) 0.5002(3) 0.53873(10) 0.0636(12) Uani 1 1 d . . . . .
H8 H -0.6969 0.4658 0.5521 0.076 Uiso 1 1 calc R . . . .
C44 C 0.6049(6) 0.6970(3) 0.63205(9) 0.0641(12) Uani 1 1 d . . . . .
C11 C -0.6509(5) 0.5991(3) 0.49886(9) 0.0637(12) Uani 1 1 d . . . . .
H11 H -0.6402 0.6313 0.4850 0.076 Uiso 1 1 calc R . . . .
C23 C 0.8316(6) 0.8745(3) 0.56912(9) 0.0630(12) Uani 1 1 d . . . . .
H23 H 0.8776 0.9161 0.5599 0.076 Uiso 1 1 calc R . . . .
C57 C 1.2188(6) 0.8974(4) 0.67136(10) 0.0711(14) Uani 1 1 d . . . . .
C26 C 0.8510(5) 0.7829(3) 0.63245(9) 0.0621(12) Uani 1 1 d . . . . .
C29 C 1.1077(5) 0.8503(4) 0.68316(9) 0.0651(13) Uani 1 1 d . . . . .
C27 C 0.9697(5) 0.8194(4) 0.64545(9) 0.0658(13) Uani 1 1 d . . . . .
H27 H 1.0439 0.8505 0.6375 0.079 Uiso 1 1 calc R . . . .
C60 C -0.0957(7) 0.7640(4) 0.48866(10) 0.0786(11) Uani 1 1 d . U . . .
C38 C 1.0245(6) 0.7879(4) 0.74477(10) 0.0653(12) Uani 1 1 d . . . . .
H38 H 0.9478 0.7593 0.7529 0.078 Uiso 1 1 calc R . . . .
C43 C 0.7357(6) 0.7345(4) 0.64513(9) 0.0657(13) Uani 1 1 d . . . . .
C46 C 0.3337(6) 0.6534(4) 0.62461(9) 0.0656(13) Uani 1 1 d . . . . .
H46 H 0.2399 0.6359 0.6308 0.079 Uiso 1 1 calc R . . . .
C9 C -0.8019(6) 0.5089(4) 0.52281(10) 0.0684(14) Uani 1 1 d . . . . .
H9 H -0.8959 0.4810 0.5251 0.082 Uiso 1 1 calc R . . . .
C45 C 0.4590(6) 0.6700(4) 0.63981(10) 0.0713(14) Uani 1 1 d . . . . .
H45 H 0.4473 0.6631 0.6562 0.086 Uiso 1 1 calc R . . . .
C28 C 0.9859(6) 0.8125(4) 0.67027(9) 0.0699(14) Uani 1 1 d . . . . .
C41 C 0.8719(5) 0.7671(4) 0.68250(9) 0.0649(12) Uani 1 1 d . . . . .
C24 C 0.8932(5) 0.8580(3) 0.59180(9) 0.0615(12) Uani 1 1 d . . . . .
H24 H 0.9787 0.8898 0.5975 0.074 Uiso 1 1 calc R . . . .
C10 C -0.7853(6) 0.5602(4) 0.50239(11) 0.0720(15) Uani 1 1 d . . . . .
H10 H -0.8689 0.5669 0.4913 0.086 Uiso 1 1 calc R . . . .
C30 C 1.1239(5) 0.8408(4) 0.70811(10) 0.0682(13) Uani 1 1 d . . . . .
C58 C 1.3093(7) 0.9393(5) 0.66077(10) 0.0820(17) Uani 1 1 d . . . . .
C56 C 0.6717(6) 0.6782(4) 0.72870(10) 0.0738(14) Uani 1 1 d . . . . .
C32 C 1.2667(6) 0.8615(4) 0.74557(10) 0.0737(15) Uani 1 1 d . . . . .
C42 C 0.7520(6) 0.7305(4) 0.66911(9) 0.0676(13) Uani 1 1 d . . . . .
H42 H 0.6766 0.7007 0.6772 0.081 Uiso 1 1 calc R . . . .
C37 C 1.1470(6) 0.8186(4) 0.75726(10) 0.0704(14) Uani 1 1 d . . . . .
C31 C 1.2490(6) 0.8726(4) 0.72108(10) 0.0712(14) Uani 1 1 d . . . . .
H31 H 1.3249 0.9028 0.7132 0.085 Uiso 1 1 calc R . . . .
C36 C 1.1684(7) 0.8090(5) 0.78244(10) 0.0784(16) Uani 1 1 d . . . . .
H36 H 1.0913 0.7819 0.7909 0.094 Uiso 1 1 calc R . . . .
C86 C 1.5308(10) 1.0141(5) 0.59701(13) 0.0994(18) Uani 1 1 d . U . . .
H86D H 1.4690 1.0651 0.5973 0.149 Uiso 0.5 1 calc GR . P A 2
H86E H 1.5244 0.9901 0.5812 0.149 Uiso 0.5 1 calc GR . P A 2
H86F H 1.6376 1.0275 0.6013 0.149 Uiso 0.5 1 calc GR . P A 2
H86A H 1.5221 1.0751 0.5974 0.149 Uiso 0.5 1 calc GR . P B 1
H86B H 1.5124 0.9942 0.5809 0.149 Uiso 0.5 1 calc GR . P B 1
H86C H 1.6338 0.9976 0.6027 0.149 Uiso 0.5 1 calc GR . P B 1
C33 C 1.3954(7) 0.8905(5) 0.75865(11) 0.0841(17) Uani 1 1 d . . . . .
H33 H 1.4727 0.9199 0.7508 0.101 Uiso 1 1 calc R . . . .
C76 C 0.5072(7) 0.6535(5) 0.77357(12) 0.0867(13) Uani 1 1 d . U . . .
H76 H 0.4297 0.6995 0.7724 0.104 Uiso 1 1 calc R . . . .
C35 C 1.2941(8) 0.8374(5) 0.79419(11) 0.0893(19) Uani 1 1 d . . . . .
H35 H 1.3046 0.8306 0.8107 0.107 Uiso 1 1 calc R . . . .
C67 C -0.4278(7) 0.4356(5) 0.64001(13) 0.093(2) Uani 1 1 d . . . . .
H67 H -0.4282 0.4909 0.6482 0.112 Uiso 1 1 calc R . . . .
C81 C 1.4456(9) 1.1362(5) 0.67433(14) 0.0995(19) Uani 1 1 d . U . . .
H81A H 1.3778 1.1040 0.6841 0.149 Uiso 1 1 calc GR . . . .
H81B H 1.4226 1.1958 0.6758 0.149 Uiso 1 1 calc GR . . . .
H81C H 1.5523 1.1260 0.6795 0.149 Uiso 1 1 calc GR . . . .
C34 C 1.4124(8) 0.8778(5) 0.78189(12) 0.095(2) Uani 1 1 d . . . . .
H34 H 1.5031 0.8958 0.7902 0.114 Uiso 1 1 calc R . . . .
C66 C -0.1014(9) 0.5359(6) 0.66291(13) 0.100(2) Uani 1 1 d . . . . .
H66A H -0.0735 0.5743 0.6504 0.150 Uiso 1 1 calc GR . . . .
H66B H -0.0367 0.5467 0.6771 0.150 Uiso 1 1 calc GR . . . .
H66C H -0.2090 0.5443 0.6664 0.150 Uiso 1 1 calc GR . . . .
C82 C 1.6470(8) 0.9613(5) 0.65687(13) 0.0927(15) Uani 1 1 d . U . . .
H82 H 1.6678 0.9062 0.6494 0.111 Uiso 1 1 calc R . . . .
C78 C 0.4410(8) 0.5890(6) 0.79034(13) 0.102(2) Uani 1 1 d . U . . .
H78A H 0.3340 0.5776 0.7856 0.152 Uiso 1 1 calc GR . . . .
H78B H 0.4466 0.6110 0.8064 0.152 Uiso 1 1 calc GR . . . .
H78C H 0.5002 0.5371 0.7897 0.152 Uiso 1 1 calc GR . . . .
C68 C -0.5423(7) 0.4406(6) 0.61945(16) 0.104(2) Uani 1 1 d . . . . .
H68A H -0.5100 0.4835 0.6084 0.157 Uiso 1 1 calc GR . . . .
H68B H -0.6431 0.4551 0.6251 0.157 Uiso 1 1 calc GR . . . .
H68C H -0.5482 0.3864 0.6115 0.157 Uiso 1 1 calc GR . . . .
C79 C 1.4200(9) 1.1082(6) 0.64769(14) 0.1000(18) Uani 1 1 d . U . . .
H79 H 1.4922 1.1397 0.6378 0.120 Uiso 1 1 calc R . . . .
C61 C -0.1824(10) 0.3058(5) 0.62211(15) 0.103(2) Uani 1 1 d . . . . .
H61 H -0.0861 0.3090 0.6133 0.123 Uiso 1 1 calc R . . . .
C64 C -0.0789(8) 0.4488(5) 0.65514(11) 0.0865(18) Uani 1 1 d . . . . .
H64 H -0.0925 0.4116 0.6690 0.104 Uiso 1 1 calc R . . . .
C77 C 0.6518(8) 0.6940(6) 0.78444(12) 0.0987(19) Uani 1 1 d . U . . .
H77A H 0.7222 0.6504 0.7903 0.148 Uiso 1 1 calc GR . . . .
H77B H 0.6245 0.7303 0.7975 0.148 Uiso 1 1 calc GR . . . .
H77C H 0.7015 0.7273 0.7725 0.148 Uiso 1 1 calc GR . . . .
C62 C -0.1463(11) 0.2456(6) 0.64292(19) 0.121(3) Uani 1 1 d . . . . .
H62A H -0.0795 0.2737 0.6547 0.182 Uiso 1 1 calc GR . . . .
H62B H -0.0948 0.1957 0.6372 0.182 Uiso 1 1 calc GR . . . .
H62C H -0.2419 0.2293 0.6500 0.182 Uiso 1 1 calc GR . . . .
C70 C 0.3269(9) 0.6467(7) 0.72591(17) 0.123(2) Uani 1 1 d D U . . .
H70 H 0.2991 0.7034 0.7317 0.148 Uiso 1 1 calc R . . . .
C65 C 0.0821(7) 0.4375(5) 0.64751(14) 0.095(2) Uani 1 1 d . . . . .
H65A H 0.0990 0.3786 0.6437 0.143 Uiso 1 1 calc GR . . . .
H65B H 0.1542 0.4545 0.6603 0.143 Uiso 1 1 calc GR . . . .
H65C H 0.0979 0.4720 0.6336 0.143 Uiso 1 1 calc GR . . . .
C87 C 1.3643(10) 0.8925(5) 0.60619(14) 0.1062(18) Uani 1 1 d . U . . .
H87D H 1.3500 0.8525 0.6189 0.159 Uiso 0.5 1 calc GR . P C 2
H87E H 1.4012 0.8629 0.5925 0.159 Uiso 0.5 1 calc GR . P C 2
H87F H 1.2665 0.9197 0.6020 0.159 Uiso 0.5 1 calc GR . P C 2
H87A H 1.4518 0.8546 0.6085 0.159 Uiso 0.5 1 calc GR . P D 1
H87B H 1.3311 0.8933 0.5895 0.159 Uiso 0.5 1 calc GR . P D 1
H87C H 1.2800 0.8729 0.6155 0.159 Uiso 0.5 1 calc GR . P D 1
C69 C -0.4751(10) 0.3676(7) 0.65832(17) 0.122(3) Uani 1 1 d . . . . .
H69A H -0.4759 0.3124 0.6509 0.183 Uiso 1 1 calc GR . . . .
H69B H -0.5774 0.3803 0.6637 0.183 Uiso 1 1 calc GR . . . .
H69C H -0.4014 0.3677 0.6718 0.183 Uiso 1 1 calc GR . . . .
C73 C 0.5720(9) 0.5062(5) 0.73962(16) 0.1034(15) Uani 1 1 d . U . . .
H73 H 0.4914 0.4726 0.7472 0.124 Uiso 1 1 calc R . . . .
C84 C 1.7822(9) 1.0186(6) 0.6512(2) 0.116(3) Uani 1 1 d . . . . .
H84A H 1.7953 1.0188 0.6342 0.173 Uiso 1 1 calc GR . . . .
H84B H 1.8759 0.9979 0.6593 0.173 Uiso 1 1 calc GR . . . .
H84C H 1.7614 1.0755 0.6565 0.173 Uiso 1 1 calc GR . . . .
C83 C 1.6509(9) 0.9450(6) 0.68422(19) 0.118(3) Uani 1 1 d . . . . .
H83A H 1.6607 0.9984 0.6926 0.177 Uiso 1 1 calc GR . . . .
H83B H 1.7384 0.9092 0.6886 0.177 Uiso 1 1 calc GR . . . .
H83C H 1.5560 0.9173 0.6884 0.177 Uiso 1 1 calc GR . . . .
C74 C 0.7183(10) 0.4864(6) 0.75166(19) 0.120(2) Uani 1 1 d . U . . .
H74A H 0.7400 0.4267 0.7499 0.180 Uiso 1 1 calc GR . . . .
H74B H 0.7133 0.5000 0.7684 0.180 Uiso 1 1 calc GR . . . .
H74C H 0.7997 0.5192 0.7448 0.180 Uiso 1 1 calc GR . . . .
C63 C -0.3047(13) 0.2704(7) 0.6045(2) 0.144(4) Uani 1 1 d . . . . .
H63A H -0.3950 0.2536 0.6129 0.215 Uiso 1 1 calc GR . . . .
H63B H -0.2631 0.2218 0.5965 0.215 Uiso 1 1 calc GR . . . .
H63C H -0.3336 0.3134 0.5929 0.215 Uiso 1 1 calc GR . . . .
C80 C 1.2539(10) 1.1253(7) 0.63856(17) 0.125(3) Uani 1 1 d . U . . .
H80A H 1.2176 1.0785 0.6287 0.187 Uiso 1 1 calc GR . . . .
H80B H 1.2508 1.1768 0.6293 0.187 Uiso 1 1 calc GR . . . .
H80C H 1.1879 1.1313 0.6519 0.187 Uiso 1 1 calc GR . . . .
C75 C 0.5745(12) 0.4774(7) 0.71290(19) 0.129(3) Uani 1 1 d . U . . .
H75A H 0.6429 0.5140 0.7044 0.193 Uiso 1 1 calc GR . . . .
H75B H 0.4709 0.4807 0.7057 0.193 Uiso 1 1 calc GR . . . .
H75C H 0.6114 0.4197 0.7121 0.193 Uiso 1 1 calc GR . . . .
C71 C 0.3360(11) 0.6542(8) 0.70001(18) 0.132(3) Uani 1 1 d . U . . .
H71A H 0.4108 0.6973 0.6964 0.198 Uiso 1 1 calc GR . . . .
H71B H 0.2354 0.6696 0.6931 0.198 Uiso 1 1 calc GR . . . .
H71C H 0.3679 0.6006 0.6935 0.198 Uiso 1 1 calc GR . . . .
C72 C 0.2005(9) 0.5884(7) 0.7331(2) 0.132(3) Uani 1 1 d D U . . .
H72A H 0.2301 0.5304 0.7302 0.198 Uiso 1 1 calc GR . . . .
H72B H 0.1059 0.6014 0.7240 0.198 Uiso 1 1 calc GR . . . .
H72C H 0.1838 0.5957 0.7499 0.198 Uiso 1 1 calc GR . . . .
Si0A Si -0.1140(4) 0.8095(3) 0.45877(6) 0.0852(8) Uani 0.6 1 d . U P E 1
C0AA C -0.1580(14) 0.7101(9) 0.4367(2) 0.1005(19) Uani 0.6 1 d D U P E 1
H0AA H -0.2474 0.6789 0.4427 0.121 Uiso 0.6 1 calc R . P E 1
C1AA C -0.0136(17) 0.6544(10) 0.4407(3) 0.109(3) Uani 0.6 1 d D U P E 1
H1AA H 0.0784 0.6893 0.4404 0.163 Uiso 0.6 1 calc GR . P E 1
H1AB H -0.0109 0.6122 0.4283 0.163 Uiso 0.6 1 calc GR . P E 1
H1AC H -0.0173 0.6267 0.4560 0.163 Uiso 0.6 1 calc GR . P E 1
C2AA C 0.0720(15) 0.8557(8) 0.45262(18) 0.0977(14) Uani 0.6 1 d D U P E 1
H2AA H 0.1421 0.8074 0.4502 0.117 Uiso 0.6 1 calc R . P E 1
C3AA C -0.2857(12) 0.8764(8) 0.4551(2) 0.0987(16) Uani 0.6 1 d D U P E 1
H3AA H -0.2893 0.9001 0.4388 0.118 Uiso 0.6 1 calc R . P E 1
C4AA C -0.2688(17) 0.9473(8) 0.4723(2) 0.110(2) Uani 0.6 1 d D U P E 1
H4AA H -0.2327 0.9255 0.4877 0.165 Uiso 0.6 1 calc GR . P E 1
H4AB H -0.3680 0.9748 0.4738 0.165 Uiso 0.6 1 calc GR . P E 1
H4AC H -0.1947 0.9878 0.4667 0.165 Uiso 0.6 1 calc GR . P E 1
C5AA C 0.0724(18) 0.9071(10) 0.4296(2) 0.113(3) Uani 0.6 1 d D U P E 1
H5AA H 0.0726 0.8690 0.4162 0.169 Uiso 0.6 1 calc GR . P E 1
H5AB H 0.1640 0.9423 0.4297 0.169 Uiso 0.6 1 calc GR . P E 1
H5AC H -0.0191 0.9424 0.4284 0.169 Uiso 0.6 1 calc GR . P E 1
C6AA C 0.1457(17) 0.9056(10) 0.4733(2) 0.115(2) Uani 0.6 1 d D U P E 1
H6AA H 0.0982 0.9610 0.4739 0.173 Uiso 0.6 1 calc GR . P E 1
H6AB H 0.2556 0.9118 0.4710 0.173 Uiso 0.6 1 calc GR . P E 1
H6AC H 0.1302 0.8759 0.4880 0.173 Uiso 0.6 1 calc GR . P E 1
C7AA C -0.4358(14) 0.8296(10) 0.4587(3) 0.118(3) Uani 0.6 1 d D U P E 1
H7AA H -0.4400 0.7794 0.4488 0.177 Uiso 0.6 1 calc GR . P E 1
H7AB H -0.5225 0.8660 0.4543 0.177 Uiso 0.6 1 calc GR . P E 1
H7AC H -0.4409 0.8135 0.4752 0.177 Uiso 0.6 1 calc GR . P E 1
C96 C -0.1979(17) 0.7355(10) 0.4112(2) 0.109(2) Uani 0.6 1 d D U P E 1
H96A H -0.2830 0.7753 0.4109 0.164 Uiso 0.6 1 calc GR . P E 1
H96B H -0.2276 0.6858 0.4021 0.164 Uiso 0.6 1 calc GR . P E 1
H96C H -0.1085 0.7615 0.4045 0.164 Uiso 0.6 1 calc GR . P E 1
Si1 Si -0.0364(7) 0.8258(4) 0.46344(9) 0.0915(10) Uani 0.4 1 d D U P E 2
C88 C -0.1266(16) 0.9296(6) 0.4646(2) 0.0973(15) Uani 0.4 1 d D U P E 2
H88 H -0.0259 0.9576 0.4680 0.117 Uiso 0.4 1 calc R . P E 2
C91 C 0.1721(8) 0.8268(9) 0.4591(2) 0.1016(17) Uani 0.4 1 d D U P E 2
H91 H 0.2024 0.7705 0.4533 0.122 Uiso 0.4 1 calc R . P E 2
C90 C -0.166(2) 0.9881(13) 0.4439(3) 0.114(3) Uani 0.4 1 d D U P E 2
H90A H -0.1180 0.9673 0.4298 0.171 Uiso 0.4 1 calc GR . P E 2
H90B H -0.1276 1.0443 0.4476 0.171 Uiso 0.4 1 calc GR . P E 2
H90C H -0.2772 0.9901 0.4411 0.171 Uiso 0.4 1 calc GR . P E 2
C95 C -0.3208(12) 0.7430(11) 0.4396(3) 0.107(3) Uani 0.4 1 d D U P E 2
H95A H -0.3475 0.7144 0.4540 0.161 Uiso 0.4 1 calc GR . P E 2
H95B H -0.3519 0.7085 0.4260 0.161 Uiso 0.4 1 calc GR . P E 2
H95C H -0.3740 0.7969 0.4385 0.161 Uiso 0.4 1 calc GR . P E 2
C100 C -0.077(2) 0.6705(9) 0.4321(3) 0.108(3) Uani 0.4 1 d D U P E 2
H10A H 0.0339 0.6743 0.4310 0.162 Uiso 0.4 1 calc GR . P E 2
H10B H -0.1239 0.6550 0.4168 0.162 Uiso 0.4 1 calc GR . P E 2
H10C H -0.1017 0.6280 0.4437 0.162 Uiso 0.4 1 calc GR . P E 2
C89 C -0.195(3) 0.9676(14) 0.4870(2) 0.112(3) Uani 0.4 1 d D U P E 2
H89A H -0.3069 0.9624 0.4858 0.168 Uiso 0.4 1 calc GR . P E 2
H89B H -0.1669 1.0267 0.4882 0.168 Uiso 0.4 1 calc GR . P E 2
H89C H -0.1549 0.9376 0.5009 0.168 Uiso 0.4 1 calc GR . P E 2
C92 C 0.213(2) 0.8923(13) 0.4406(3) 0.111(3) Uani 0.4 1 d D U P E 2
H92A H 0.1670 0.8759 0.4252 0.166 Uiso 0.4 1 calc GR . P E 2
H92B H 0.3240 0.8957 0.4396 0.166 Uiso 0.4 1 calc GR . P E 2
H92C H 0.1724 0.9469 0.4450 0.166 Uiso 0.4 1 calc GR . P E 2
C94 C -0.1422(12) 0.7580(8) 0.4399(3) 0.0972(15) Uani 0.4 1 d D U P E 2
H94 H -0.1312 0.7923 0.4254 0.117 Uiso 0.4 1 calc R . P E 2
C93 C 0.263(2) 0.8443(15) 0.4819(2) 0.116(3) Uani 0.4 1 d D U P E 2
H93A H 0.2263 0.8962 0.4889 0.175 Uiso 0.4 1 calc GR . P E 2
H93B H 0.3717 0.8501 0.4787 0.175 Uiso 0.4 1 calc GR . P E 2
H93C H 0.2497 0.7979 0.4929 0.175 Uiso 0.4 1 calc GR . P E 2
C105 C 1.473(2) 0.9538(12) 0.6137(3) 0.102(2) Uani 0.5 1 d . U P F 2
H105 H 1.5660 0.9179 0.6164 0.122 Uiso 0.5 1 calc R . P F 2
C85 C 1.408(2) 0.9741(12) 0.6134(3) 0.100(2) Uani 0.5 1 d . U P F 1
H85 H 1.3135 1.0079 0.6098 0.120 Uiso 0.5 1 calc R . P F 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si2 C54 1.838(5) . ?
Si2 C67 1.898(7) . ?
Si2 C61 1.871(9) . ?
Si2 C64 1.905(7) . ?
Si3 C56 1.857(6) . ?
Si3 C76 1.847(7) . ?
Si3 C70 2.007(9) . ?
Si3 C73 1.817(9) . ?
Si4 C58 1.845(6) . ?
Si4 C82 1.903(9) . ?
Si4 C79 1.815(9) . ?
Si4 C105 1.893(16) . ?
Si4 C85 1.825(18) . ?
C50 C22 1.380(7) . ?
C50 C49 1.424(7) . ?
C50 C51 1.414(7) . ?
C14 C5 1.439(7) . ?
C14 C15 1.395(7) . ?
C14 C13 1.412(6) . ?
C5 C4 1.419(6) . ?
C5 C6 1.409(6) . ?
C22 C21 1.437(7) . ?
C22 C23 1.428(7) . ?
C19 C49 1.342(7) . ?
C19 C18 1.499(6) . ?
C19 C20 1.443(7) . ?
C4 C3 1.416(6) . ?
C4 C53 1.433(7) . ?
C16 C15 1.401(6) . ?
C16 C3 1.437(6) . ?
C16 C17 1.432(6) . ?
C15 C59 1.447(7) . ?
C7 C12 1.443(7) . ?
C7 C6 1.371(7) . ?
C7 C8 1.426(7) . ?
C3 C2 1.407(6) . ?
C48 C49 1.428(7) . ?
C48 C47 1.387(7) . ?
C48 C52 1.390(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.362(7) . ?
C1 C18 1.470(7) . ?
C1 C47 1.455(7) . ?
C1 C2 1.376(6) . ?
C51 C25 1.358(7) . ?
C51 C52 1.429(7) . ?
C13 H13 0.9500 . ?
C13 C12 1.393(7) . ?
C47 C46 1.438(7) . ?
C2 H2 0.9500 . ?
C12 C11 1.436(6) . ?
C6 H6 0.9500 . ?
C54 C53 1.214(7) . ?
C25 C26 1.482(7) . ?
C25 C24 1.430(7) . ?
C52 C44 1.372(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(7) . ?
C59 C60 1.205(8) . ?
C39 C40 1.415(7) . ?
C39 C38 1.416(7) . ?
C39 C30 1.443(7) . ?
C40 C55 1.433(7) . ?
C40 C41 1.397(7) . ?
C21 H21 0.9500 . ?
C55 C56 1.187(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.352(8) . ?
C44 C43 1.466(7) . ?
C44 C45 1.436(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.352(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.404(8) . ?
C57 C29 1.423(8) . ?
C57 C58 1.217(8) . ?
C26 C27 1.379(7) . ?
C26 C43 1.485(7) . ?
C29 C28 1.404(7) . ?
C29 C30 1.431(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.420(7) . ?
C60 Si0A 1.853(7) . ?
C60 Si1 1.838(8) . ?
C38 H38 0.9500 . ?
C38 C37 1.353(8) . ?
C43 C42 1.369(7) . ?
C46 H46 0.9500 . ?
C46 C45 1.393(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.438(9) . ?
C45 H45 0.9500 . ?
C28 C41 1.438(7) . ?
C41 C42 1.399(8) . ?
C24 H24 0.9500 . ?
C10 H10 0.9500 . ?
C30 C31 1.391(7) . ?
C32 C37 1.439(8) . ?
C32 C31 1.409(8) . ?
C32 C33 1.402(8) . ?
C42 H42 0.9500 . ?
C37 C36 1.447(8) . ?
C31 H31 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.341(9) . ?
C86 H86D 0.9800 . ?
C86 H86E 0.9800 . ?
C86 H86F 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C86 C105 1.46(2) . ?
C86 C85 1.593(18) . ?
C33 H33 0.9500 . ?
C33 C34 1.342(9) . ?
C76 H76 1.0000 . ?
C76 C78 1.538(10) . ?
C76 C77 1.528(10) . ?
C35 H35 0.9500 . ?
C35 C34 1.430(10) . ?
C67 H67 1.0000 . ?
C67 C68 1.510(11) . ?
C67 C69 1.577(11) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 C79 1.590(11) . ?
C34 H34 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 C64 1.478(11) . ?
C82 H82 1.0000 . ?
C82 C84 1.543(10) . ?
C82 C83 1.579(12) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C79 H79 1.0000 . ?
C79 C80 1.546(12) . ?
C61 H61 1.0000 . ?
C61 C62 1.549(13) . ?
C61 C63 1.542(14) . ?
C64 H64 1.0000 . ?
C64 C65 1.503(10) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C70 H70 1.0000 . ?
C70 C71 1.487(13) . ?
C70 C72 1.518(8) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C87 H87D 0.9800 . ?
C87 H87E 0.9800 . ?
C87 H87F 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C87 C105 1.42(2) . ?
C87 C85 1.417(19) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C73 H73 1.0000 . ?
C73 C74 1.460(13) . ?
C73 C75 1.593(13) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
Si0A C0AA 2.055(15) . ?
Si0A C2AA 1.835(13) . ?
Si0A C3AA 1.849(12) . ?
C0AA H0AA 1.0000 . ?
C0AA C1AA 1.554(9) . ?
C0AA C96 1.531(9) . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C2AA H2AA 1.0000 . ?
C2AA C5AA 1.547(9) . ?
C2AA C6AA 1.540(9) . ?
C3AA H3AA 1.0000 . ?
C3AA C4AA 1.506(9) . ?
C3AA C7AA 1.534(9) . ?
C4AA H4AA 0.9800 . ?
C4AA H4AB 0.9800 . ?
C4AA H4AC 0.9800 . ?
C5AA H5AA 0.9800 . ?
C5AA H5AB 0.9800 . ?
C5AA H5AC 0.9800 . ?
C6AA H6AA 0.9800 . ?
C6AA H6AB 0.9800 . ?
C6AA H6AC 0.9800 . ?
C7AA H7AA 0.9800 . ?
C7AA H7AB 0.9800 . ?
C7AA H7AC 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
Si1 C88 1.841(8) . ?
Si1 C91 1.851(6) . ?
Si1 C94 1.932(8) . ?
C88 H88 1.0000 . ?
C88 C90 1.535(9) . ?
C88 C89 1.555(9) . ?
C91 H91 1.0000 . ?
C91 C92 1.542(9) . ?
C91 C93 1.520(10) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C95 C94 1.580(9) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C100 C94 1.581(9) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C94 H94 1.0000 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C105 H105 1.0000 . ?
C85 H85 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C54 Si2 C67 106.1(3) . . ?
C54 Si2 C61 106.7(3) . . ?
C54 Si2 C64 107.7(3) . . ?
C67 Si2 C64 111.4(3) . . ?
C61 Si2 C67 115.5(4) . . ?
C61 Si2 C64 109.0(4) . . ?
C56 Si3 C70 104.4(3) . . ?
C76 Si3 C56 109.0(3) . . ?
C76 Si3 C70 106.2(4) . . ?
C73 Si3 C56 107.4(3) . . ?
C73 Si3 C76 116.7(4) . . ?
C73 Si3 C70 112.4(5) . . ?
C58 Si4 C82 106.0(3) . . ?
C58 Si4 C105 112.4(6) . . ?
C79 Si4 C58 108.9(4) . . ?
C79 Si4 C82 113.4(4) . . ?
C79 Si4 C105 118.5(7) . . ?
C79 Si4 C85 105.7(7) . . ?
C105 Si4 C82 96.7(7) . . ?
C85 Si4 C58 105.5(6) . . ?
C85 Si4 C82 117.0(7) . . ?
C22 C50 C49 123.4(5) . . ?
C22 C50 C51 123.7(5) . . ?
C51 C50 C49 108.7(4) . . ?
C15 C14 C5 120.3(4) . . ?
C15 C14 C13 122.1(4) . . ?
C13 C14 C5 117.7(4) . . ?
C4 C5 C14 118.6(4) . . ?
C6 C5 C14 119.9(4) . . ?
C6 C5 C4 121.4(4) . . ?
C50 C22 C21 113.3(4) . . ?
C50 C22 C23 113.6(5) . . ?
C23 C22 C21 132.2(5) . . ?
C49 C19 C18 113.9(4) . . ?
C49 C19 C20 114.6(4) . . ?
C20 C19 C18 131.2(4) . . ?
C5 C4 C53 119.5(4) . . ?
C3 C4 C5 120.7(4) . . ?
C3 C4 C53 119.8(4) . . ?
C15 C16 C3 119.2(4) . . ?
C15 C16 C17 123.3(4) . . ?
C17 C16 C3 117.5(4) . . ?
C14 C15 C16 121.5(4) . . ?
C14 C15 C59 119.2(4) . . ?
C16 C15 C59 119.3(4) . . ?
C6 C7 C12 119.5(4) . . ?
C6 C7 C8 122.9(5) . . ?
C8 C7 C12 117.6(4) . . ?
C4 C3 C16 119.7(4) . . ?
C2 C3 C4 121.5(4) . . ?
C2 C3 C16 118.8(4) . . ?
C47 C48 C49 122.2(4) . . ?
C47 C48 C52 124.0(4) . . ?
C52 C48 C49 109.3(4) . . ?
C50 C49 C48 106.5(4) . . ?
C19 C49 C50 123.3(4) . . ?
C19 C49 C48 125.6(4) . . ?
C16 C17 H17 118.5 . . ?
C18 C17 C16 123.1(4) . . ?
C18 C17 H17 118.5 . . ?
C47 C1 C18 120.8(4) . . ?
C2 C1 C18 118.0(4) . . ?
C2 C1 C47 121.1(4) . . ?
C50 C51 C52 107.4(4) . . ?
C25 C51 C50 123.3(5) . . ?
C25 C51 C52 125.1(5) . . ?
C17 C18 C19 121.7(4) . . ?
C17 C18 C1 119.0(4) . . ?
C1 C18 C19 119.3(4) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 C14 122.1(5) . . ?
C12 C13 H13 119.0 . . ?
C48 C47 C1 114.6(4) . . ?
C48 C47 C46 114.0(4) . . ?
C46 C47 C1 130.6(4) . . ?
C3 C2 H2 118.3 . . ?
C1 C2 C3 123.3(4) . . ?
C1 C2 H2 118.3 . . ?
C13 C12 C7 119.2(4) . . ?
C13 C12 C11 122.1(5) . . ?
C11 C12 C7 118.7(4) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.7(4) . . ?
C7 C6 H6 119.2 . . ?
C53 C54 Si2 178.2(4) . . ?
C51 C25 C26 114.1(4) . . ?
C51 C25 C24 114.0(5) . . ?
C24 C25 C26 131.0(5) . . ?
C48 C52 C51 108.1(4) . . ?
C44 C52 C48 123.7(4) . . ?
C44 C52 C51 123.3(4) . . ?
C54 C53 C4 179.4(5) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122.0(4) . . ?
C21 C20 H20 119.0 . . ?
C60 C59 C15 178.0(6) . . ?
C40 C39 C38 122.4(5) . . ?
C40 C39 C30 119.8(5) . . ?
C38 C39 C30 117.8(5) . . ?
C39 C40 C55 120.1(5) . . ?
C41 C40 C39 120.7(5) . . ?
C41 C40 C55 119.1(4) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 C22 122.4(5) . . ?
C20 C21 H21 118.8 . . ?
C56 C55 C40 178.6(6) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.2(5) . . ?
C9 C8 H8 118.9 . . ?
C52 C44 C43 115.2(4) . . ?
C52 C44 C45 113.5(5) . . ?
C45 C44 C43 130.6(5) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 C12 121.2(5) . . ?
C10 C11 H11 119.4 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.5(5) . . ?
C24 C23 H23 119.3 . . ?
C58 C57 C29 177.4(7) . . ?
C25 C26 C43 120.4(4) . . ?
C27 C26 C25 121.4(4) . . ?
C27 C26 C43 118.1(5) . . ?
C57 C29 C30 119.1(4) . . ?
C28 C29 C57 120.0(5) . . ?
C28 C29 C30 120.9(5) . . ?
C26 C27 H27 118.6 . . ?
C26 C27 C28 122.8(5) . . ?
C28 C27 H27 118.6 . . ?
C59 C60 Si0A 165.9(6) . . ?
C59 C60 Si1 169.6(6) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 C39 122.6(5) . . ?
C37 C38 H38 118.7 . . ?
C44 C43 C26 119.8(5) . . ?
C42 C43 C44 122.2(5) . . ?
C42 C43 C26 117.9(5) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 C47 121.0(4) . . ?
C45 C46 H46 119.5 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.1(5) . . ?
C10 C9 H9 120.0 . . ?
C44 C45 H45 118.2 . . ?
C46 C45 C44 123.5(5) . . ?
C46 C45 H45 118.2 . . ?
C29 C28 C27 121.8(5) . . ?
C29 C28 C41 119.4(5) . . ?
C27 C28 C41 118.8(5) . . ?
C40 C41 C28 120.4(5) . . ?
C40 C41 C42 121.8(5) . . ?
C42 C41 C28 117.8(5) . . ?
C25 C24 H24 118.6 . . ?
C23 C24 C25 122.9(4) . . ?
C23 C24 H24 118.6 . . ?
C11 C10 C9 120.2(5) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C29 C30 C39 118.7(4) . . ?
C31 C30 C39 119.3(5) . . ?
C31 C30 C29 122.0(5) . . ?
C57 C58 Si4 176.6(7) . . ?
C55 C56 Si3 177.3(6) . . ?
C31 C32 C37 117.9(5) . . ?
C33 C32 C37 119.7(5) . . ?
C33 C32 C31 122.4(5) . . ?
C43 C42 C41 124.6(5) . . ?
C43 C42 H42 117.7 . . ?
C41 C42 H42 117.7 . . ?
C38 C37 C32 120.3(5) . . ?
C38 C37 C36 123.2(5) . . ?
C32 C37 C36 116.4(5) . . ?
C30 C31 C32 122.0(5) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
C37 C36 H36 119.1 . . ?
C35 C36 C37 121.8(6) . . ?
C35 C36 H36 119.1 . . ?
H86D C86 H86E 109.5 . . ?
H86D C86 H86F 109.5 . . ?
H86E C86 H86F 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C105 C86 H86D 109.5 . . ?
C105 C86 H86E 109.5 . . ?
C105 C86 H86F 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.8(6) . . ?
C34 C33 H33 119.1 . . ?
Si3 C76 H76 105.1 . . ?
C78 C76 Si3 114.2(5) . . ?
C78 C76 H76 105.1 . . ?
C77 C76 Si3 114.9(4) . . ?
C77 C76 H76 105.1 . . ?
C77 C76 C78 111.1(6) . . ?
C36 C35 H35 119.9 . . ?
C36 C35 C34 120.2(6) . . ?
C34 C35 H35 119.9 . . ?
Si2 C67 H67 107.3 . . ?
C68 C67 Si2 113.5(5) . . ?
C68 C67 H67 107.3 . . ?
C68 C67 C69 111.5(6) . . ?
C69 C67 Si2 109.7(6) . . ?
C69 C67 H67 107.3 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
C33 C34 C35 120.1(6) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
Si4 C82 H82 106.2 . . ?
C84 C82 Si4 115.1(6) . . ?
C84 C82 H82 106.2 . . ?
C84 C82 C83 108.8(7) . . ?
C83 C82 Si4 113.6(5) . . ?
C83 C82 H82 106.2 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si4 C79 H79 109.2 . . ?
C81 C79 Si4 111.2(6) . . ?
C81 C79 H79 109.2 . . ?
C80 C79 Si4 106.7(7) . . ?
C80 C79 C81 111.2(6) . . ?
C80 C79 H79 109.2 . . ?
Si2 C61 H61 105.6 . . ?
C62 C61 Si2 114.2(6) . . ?
C62 C61 H61 105.6 . . ?
C63 C61 Si2 112.5(7) . . ?
C63 C61 H61 105.6 . . ?
C63 C61 C62 112.4(8) . . ?
Si2 C64 H64 107.6 . . ?
C66 C64 Si2 112.7(5) . . ?
C66 C64 H64 107.6 . . ?
C66 C64 C65 109.8(6) . . ?
C65 C64 Si2 111.3(5) . . ?
C65 C64 H64 107.6 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si3 C70 H70 106.1 . . ?
C71 C70 Si3 115.1(7) . . ?
C71 C70 H70 106.1 . . ?
C71 C70 C72 113.0(9) . . ?
C72 C70 Si3 109.6(6) . . ?
C72 C70 H70 106.1 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
H87D C87 H87E 109.5 . . ?
H87D C87 H87F 109.5 . . ?
H87E C87 H87F 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C105 C87 H87D 109.5 . . ?
C105 C87 H87E 109.5 . . ?
C105 C87 H87F 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si3 C73 H73 107.4 . . ?
C74 C73 Si3 111.1(6) . . ?
C74 C73 H73 107.4 . . ?
C74 C73 C75 109.7(8) . . ?
C75 C73 Si3 113.5(7) . . ?
C75 C73 H73 107.4 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C60 Si0A C0AA 105.4(4) . . ?
C2AA Si0A C60 107.0(4) . . ?
C2AA Si0A C0AA 109.8(6) . . ?
C2AA Si0A C3AA 117.9(6) . . ?
C3AA Si0A C60 111.7(4) . . ?
C3AA Si0A C0AA 104.4(5) . . ?
Si0A C0AA H0AA 107.8 . . ?
C1AA C0AA Si0A 102.9(9) . . ?
C1AA C0AA H0AA 107.8 . . ?
C96 C0AA Si0A 113.8(10) . . ?
C96 C0AA H0AA 107.8 . . ?
C96 C0AA C1AA 116.3(11) . . ?
C0AA C1AA H1AA 109.5 . . ?
C0AA C1AA H1AB 109.5 . . ?
C0AA C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
Si0A C2AA H2AA 105.6 . . ?
C5AA C2AA Si0A 114.3(9) . . ?
C5AA C2AA H2AA 105.6 . . ?
C6AA C2AA Si0A 114.1(9) . . ?
C6AA C2AA H2AA 105.6 . . ?
C6AA C2AA C5AA 110.8(11) . . ?
Si0A C3AA H3AA 108.5 . . ?
C4AA C3AA Si0A 107.8(9) . . ?
C4AA C3AA H3AA 108.5 . . ?
C4AA C3AA C7AA 109.9(12) . . ?
C7AA C3AA Si0A 113.4(9) . . ?
C7AA C3AA H3AA 108.5 . . ?
C3AA C4AA H4AA 109.5 . . ?
C3AA C4AA H4AB 109.5 . . ?
C3AA C4AA H4AC 109.5 . . ?
H4AA C4AA H4AB 109.5 . . ?
H4AA C4AA H4AC 109.5 . . ?
H4AB C4AA H4AC 109.5 . . ?
C2AA C5AA H5AA 109.5 . . ?
C2AA C5AA H5AB 109.5 . . ?
C2AA C5AA H5AC 109.5 . . ?
H5AA C5AA H5AB 109.5 . . ?
H5AA C5AA H5AC 109.5 . . ?
H5AB C5AA H5AC 109.5 . . ?
C2AA C6AA H6AA 109.5 . . ?
C2AA C6AA H6AB 109.5 . . ?
C2AA C6AA H6AC 109.5 . . ?
H6AA C6AA H6AB 109.5 . . ?
H6AA C6AA H6AC 109.5 . . ?
H6AB C6AA H6AC 109.5 . . ?
C3AA C7AA H7AA 109.5 . . ?
C3AA C7AA H7AB 109.5 . . ?
C3AA C7AA H7AC 109.5 . . ?
H7AA C7AA H7AB 109.5 . . ?
H7AA C7AA H7AC 109.5 . . ?
H7AB C7AA H7AC 109.5 . . ?
C0AA C96 H96A 109.5 . . ?
C0AA C96 H96B 109.5 . . ?
C0AA C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C60 Si1 C88 108.7(5) . . ?
C60 Si1 C91 115.0(5) . . ?
C60 Si1 C94 95.7(6) . . ?
C88 Si1 C91 115.0(5) . . ?
C88 Si1 C94 109.8(5) . . ?
C91 Si1 C94 110.9(5) . . ?
Si1 C88 H88 92.1 . . ?
C90 C88 Si1 127.2(11) . . ?
C90 C88 H88 92.1 . . ?
C90 C88 C89 108.1(8) . . ?
C89 C88 Si1 124.4(11) . . ?
C89 C88 H88 92.1 . . ?
Si1 C91 H91 108.2 . . ?
C92 C91 Si1 110.8(11) . . ?
C92 C91 H91 108.2 . . ?
C93 C91 Si1 111.7(11) . . ?
C93 C91 H91 108.2 . . ?
C93 C91 C92 109.5(9) . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C94 C100 H10A 109.5 . . ?
C94 C100 H10B 109.5 . . ?
C94 C100 H10C 109.5 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
Si1 C94 H94 101.9 . . ?
C95 C94 Si1 122.4(8) . . ?
C95 C94 C100 103.3(7) . . ?
C95 C94 H94 101.9 . . ?
C100 C94 Si1 121.7(8) . . ?
C100 C94 H94 101.9 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
Si4 C105 H105 100.3 . . ?
C86 C105 Si4 114.2(11) . . ?
C86 C105 H105 100.3 . . ?
C87 C105 Si4 116.1(10) . . ?
C87 C105 C86 120.4(14) . . ?
C87 C105 H105 100.3 . . ?
Si4 C85 H85 103.4 . . ?
C86 C85 Si4 111.3(11) . . ?
C86 C85 H85 103.4 . . ?
C87 C85 Si4 120.7(13) . . ?
C87 C85 C86 112.3(11) . . ?
C87 C85 H85 103.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C50 C22 C21 C20 7.9(7) . . . . ?
C50 C22 C23 C24 -8.9(7) . . . . ?
C50 C51 C25 C26 163.5(5) . . . . ?
C50 C51 C25 C24 -6.8(7) . . . . ?
C50 C51 C52 C48 1.5(6) . . . . ?
C50 C51 C52 C44 -154.4(5) . . . . ?
C14 C5 C4 C3 -0.4(6) . . . . ?
C14 C5 C4 C53 -179.9(4) . . . . ?
C14 C5 C6 C7 -1.1(7) . . . . ?
C14 C13 C12 C7 -2.0(7) . . . . ?
C14 C13 C12 C11 177.9(4) . . . . ?
C5 C14 C15 C16 -1.7(7) . . . . ?
C5 C14 C15 C59 178.8(4) . . . . ?
C5 C14 C13 C12 1.7(7) . . . . ?
C5 C4 C3 C16 -1.9(6) . . . . ?
C5 C4 C3 C2 178.0(4) . . . . ?
C22 C50 C49 C19 -0.6(7) . . . . ?
C22 C50 C49 C48 -157.8(5) . . . . ?
C22 C50 C51 C25 -1.2(8) . . . . ?
C22 C50 C51 C52 156.8(5) . . . . ?
C22 C23 C24 C25 1.2(8) . . . . ?
C19 C20 C21 C22 -1.3(7) . . . . ?
C4 C5 C6 C7 175.3(4) . . . . ?
C4 C3 C2 C1 175.2(4) . . . . ?
C16 C3 C2 C1 -5.0(7) . . . . ?
C16 C17 C18 C19 174.9(4) . . . . ?
C16 C17 C18 C1 -4.9(7) . . . . ?
C15 C14 C5 C4 2.2(6) . . . . ?
C15 C14 C5 C6 178.7(4) . . . . ?
C15 C14 C13 C12 -177.1(4) . . . . ?
C15 C16 C3 C4 2.4(6) . . . . ?
C15 C16 C3 C2 -177.4(4) . . . . ?
C15 C16 C17 C18 -177.6(4) . . . . ?
C7 C12 C11 C10 2.2(7) . . . . ?
C7 C8 C9 C10 0.2(8) . . . . ?
C3 C16 C15 C14 -0.6(6) . . . . ?
C3 C16 C15 C59 178.9(4) . . . . ?
C3 C16 C17 C18 -0.2(6) . . . . ?
C48 C47 C46 C45 3.8(8) . . . . ?
C48 C52 C44 C43 -165.4(5) . . . . ?
C48 C52 C44 C45 6.1(8) . . . . ?
C49 C50 C22 C21 -7.1(7) . . . . ?
C49 C50 C22 C23 163.6(4) . . . . ?
C49 C50 C51 C25 -158.9(5) . . . . ?
C49 C50 C51 C52 -1.0(6) . . . . ?
C49 C19 C18 C17 -167.4(4) . . . . ?
C49 C19 C18 C1 12.3(6) . . . . ?
C49 C19 C20 C21 -6.5(6) . . . . ?
C49 C48 C47 C1 14.7(7) . . . . ?
C49 C48 C47 C46 -156.6(5) . . . . ?
C49 C48 C52 C51 -1.5(6) . . . . ?
C49 C48 C52 C44 154.3(5) . . . . ?
C17 C16 C15 C14 176.7(4) . . . . ?
C17 C16 C15 C59 -3.8(7) . . . . ?
C17 C16 C3 C4 -175.1(4) . . . . ?
C17 C16 C3 C2 5.1(6) . . . . ?
C1 C47 C46 C45 -165.8(6) . . . . ?
C51 C50 C22 C21 -161.7(5) . . . . ?
C51 C50 C22 C23 9.0(7) . . . . ?
C51 C50 C49 C19 157.3(5) . . . . ?
C51 C50 C49 C48 0.1(5) . . . . ?
C51 C25 C26 C27 172.5(5) . . . . ?
C51 C25 C26 C43 -11.1(7) . . . . ?
C51 C25 C24 C23 6.7(7) . . . . ?
C51 C52 C44 C43 -13.1(8) . . . . ?
C51 C52 C44 C45 158.3(5) . . . . ?
C18 C19 C49 C50 -167.8(4) . . . . ?
C18 C19 C49 C48 -15.0(7) . . . . ?
C18 C19 C20 C21 167.7(5) . . . . ?
C18 C1 C47 C48 -16.2(7) . . . . ?
C18 C1 C47 C46 153.4(5) . . . . ?
C18 C1 C2 C3 -0.1(7) . . . . ?
C13 C14 C5 C4 -176.6(4) . . . . ?
C13 C14 C5 C6 -0.1(6) . . . . ?
C13 C14 C15 C16 177.1(4) . . . . ?
C13 C14 C15 C59 -2.5(7) . . . . ?
C13 C12 C11 C10 -177.8(5) . . . . ?
C47 C48 C49 C50 157.9(5) . . . . ?
C47 C48 C49 C19 1.4(8) . . . . ?
C47 C48 C52 C51 -158.0(5) . . . . ?
C47 C48 C52 C44 -2.2(8) . . . . ?
C47 C1 C18 C19 3.0(7) . . . . ?
C47 C1 C18 C17 -177.2(4) . . . . ?
C47 C1 C2 C3 -177.8(4) . . . . ?
C47 C46 C45 C44 0.2(10) . . . . ?
C2 C1 C18 C19 -174.7(4) . . . . ?
C2 C1 C18 C17 5.0(7) . . . . ?
C2 C1 C47 C48 161.5(5) . . . . ?
C2 C1 C47 C46 -28.9(8) . . . . ?
C12 C7 C6 C5 0.8(7) . . . . ?
C12 C7 C8 C9 -0.1(7) . . . . ?
C12 C11 C10 C9 -2.1(8) . . . . ?
C6 C5 C4 C3 -176.9(4) . . . . ?
C6 C5 C4 C53 3.6(7) . . . . ?
C6 C7 C12 C13 0.8(7) . . . . ?
C6 C7 C12 C11 -179.2(4) . . . . ?
C6 C7 C8 C9 178.0(5) . . . . ?
C54 Si2 C67 C68 42.2(7) . . . . ?
C54 Si2 C67 C69 167.5(6) . . . . ?
C54 Si2 C61 C62 160.3(6) . . . . ?
C54 Si2 C61 C63 -69.9(7) . . . . ?
C25 C51 C52 C48 159.0(5) . . . . ?
C25 C51 C52 C44 3.1(8) . . . . ?
C25 C26 C27 C28 176.5(5) . . . . ?
C25 C26 C43 C44 1.5(8) . . . . ?
C25 C26 C43 C42 -175.0(5) . . . . ?
C52 C48 C49 C50 0.9(6) . . . . ?
C52 C48 C49 C19 -155.6(5) . . . . ?
C52 C48 C47 C1 168.3(5) . . . . ?
C52 C48 C47 C46 -3.0(8) . . . . ?
C52 C51 C25 C26 9.4(8) . . . . ?
C52 C51 C25 C24 -160.8(5) . . . . ?
C52 C44 C43 C26 10.5(8) . . . . ?
C52 C44 C43 C42 -173.2(6) . . . . ?
C52 C44 C45 C46 -5.1(9) . . . . ?
C53 C4 C3 C16 177.7(4) . . . . ?
C53 C4 C3 C2 -2.5(7) . . . . ?
C20 C19 C49 C50 7.4(6) . . . . ?
C20 C19 C49 C48 160.2(5) . . . . ?
C20 C19 C18 C17 18.3(8) . . . . ?
C20 C19 C18 C1 -161.9(5) . . . . ?
C59 C60 Si0A C0AA -42(2) . . . . ?
C59 C60 Si0A C2AA -159(2) . . . . ?
C59 C60 Si0A C3AA 70(2) . . . . ?
C59 C60 Si1 C88 -112(3) . . . . ?
C59 C60 Si1 C91 18(4) . . . . ?
C59 C60 Si1 C94 135(3) . . . . ?
C39 C40 C41 C28 -1.7(9) . . . . ?
C39 C40 C41 C42 178.6(6) . . . . ?
C39 C38 C37 C32 -0.8(9) . . . . ?
C39 C38 C37 C36 -179.1(6) . . . . ?
C39 C30 C31 C32 1.7(9) . . . . ?
C40 C39 C38 C37 176.6(6) . . . . ?
C40 C39 C30 C29 3.1(8) . . . . ?
C40 C39 C30 C31 -177.1(6) . . . . ?
C40 C41 C42 C43 179.9(6) . . . . ?
C21 C22 C23 C24 159.6(5) . . . . ?
C55 C40 C41 C28 179.3(5) . . . . ?
C55 C40 C41 C42 -0.3(9) . . . . ?
C8 C7 C12 C13 178.9(4) . . . . ?
C8 C7 C12 C11 -1.0(7) . . . . ?
C8 C7 C6 C5 -177.3(4) . . . . ?
C8 C9 C10 C11 1.0(8) . . . . ?
C44 C43 C42 C41 -178.1(6) . . . . ?
C23 C22 C21 C20 -160.6(5) . . . . ?
C57 C29 C28 C27 0.2(9) . . . . ?
C57 C29 C28 C41 -178.2(6) . . . . ?
C57 C29 C30 C39 176.6(6) . . . . ?
C57 C29 C30 C31 -3.3(9) . . . . ?
C26 C25 C24 C23 -161.5(5) . . . . ?
C26 C27 C28 C29 -179.9(6) . . . . ?
C26 C27 C28 C41 -1.5(9) . . . . ?
C26 C43 C42 C41 -1.6(9) . . . . ?
C29 C28 C41 C40 0.1(9) . . . . ?
C29 C28 C41 C42 179.8(6) . . . . ?
C29 C30 C31 C32 -178.5(6) . . . . ?
C27 C26 C43 C44 177.9(5) . . . . ?
C27 C26 C43 C42 1.4(8) . . . . ?
C27 C28 C41 C40 -178.4(6) . . . . ?
C27 C28 C41 C42 1.3(9) . . . . ?
C60 Si0A C2AA C5AA -172.3(10) . . . . ?
C60 Si0A C2AA C6AA -43.4(11) . . . . ?
C60 Si0A C3AA C4AA 61.6(9) . . . . ?
C60 Si0A C3AA C7AA -60.2(11) . . . . ?
C60 Si1 C88 C90 -153.5(15) . . . . ?
C60 Si1 C88 C89 18.2(16) . . . . ?
C60 Si1 C91 C92 -169.8(10) . . . . ?
C60 Si1 C91 C93 -47.4(12) . . . . ?
C38 C39 C40 C55 2.4(9) . . . . ?
C38 C39 C40 C41 -176.6(5) . . . . ?
C38 C39 C30 C29 179.9(5) . . . . ?
C38 C39 C30 C31 -0.2(8) . . . . ?
C38 C37 C36 C35 177.4(7) . . . . ?
C43 C44 C45 C46 164.7(6) . . . . ?
C43 C26 C27 C28 0.1(9) . . . . ?
C45 C44 C43 C26 -159.2(6) . . . . ?
C45 C44 C43 C42 17.2(10) . . . . ?
C28 C29 C30 C39 -4.7(9) . . . . ?
C28 C29 C30 C31 175.4(6) . . . . ?
C28 C41 C42 C43 0.3(9) . . . . ?
C24 C25 C26 C27 -19.3(9) . . . . ?
C24 C25 C26 C43 157.1(5) . . . . ?
C30 C39 C40 C55 179.0(5) . . . . ?
C30 C39 C40 C41 0.1(9) . . . . ?
C30 C39 C38 C37 -0.2(9) . . . . ?
C30 C29 C28 C27 -178.4(6) . . . . ?
C30 C29 C28 C41 3.2(9) . . . . ?
C58 Si4 C79 C81 63.7(6) . . . . ?
C58 Si4 C79 C80 -57.7(6) . . . . ?
C58 Si4 C105 C86 155.4(11) . . . . ?
C58 Si4 C105 C87 8.5(17) . . . . ?
C58 Si4 C85 C86 -175.5(10) . . . . ?
C58 Si4 C85 C87 -40.7(15) . . . . ?
C56 Si3 C76 C78 -156.8(5) . . . . ?
C56 Si3 C76 C77 -26.7(7) . . . . ?
C56 Si3 C73 C74 63.5(7) . . . . ?
C56 Si3 C73 C75 -60.7(7) . . . . ?
C32 C37 C36 C35 -1.0(10) . . . . ?
C32 C33 C34 C35 -3.1(12) . . . . ?
C37 C32 C31 C30 -2.6(10) . . . . ?
C37 C32 C33 C34 1.5(11) . . . . ?
C37 C36 C35 C34 -0.5(11) . . . . ?
C31 C32 C37 C38 2.1(9) . . . . ?
C31 C32 C37 C36 -179.4(6) . . . . ?
C31 C32 C33 C34 -178.5(7) . . . . ?
C36 C35 C34 C33 2.6(12) . . . . ?
C33 C32 C37 C38 -177.9(6) . . . . ?
C33 C32 C37 C36 0.5(9) . . . . ?
C33 C32 C31 C30 177.4(6) . . . . ?
C76 Si3 C73 C74 -59.1(7) . . . . ?
C76 Si3 C73 C75 176.7(6) . . . . ?
C67 Si2 C61 C62 -82.0(7) . . . . ?
C67 Si2 C61 C63 47.8(7) . . . . ?
C82 Si4 C79 C81 -54.0(6) . . . . ?
C82 Si4 C79 C80 -175.4(5) . . . . ?
C82 Si4 C105 C86 -94.3(13) . . . . ?
C82 Si4 C105 C87 118.9(14) . . . . ?
C82 Si4 C85 C86 -58.0(13) . . . . ?
C82 Si4 C85 C87 76.8(14) . . . . ?
C79 Si4 C105 C86 27.0(16) . . . . ?
C79 Si4 C105 C87 -119.9(13) . . . . ?
C79 Si4 C85 C86 69.3(12) . . . . ?
C79 Si4 C85 C87 -156.0(12) . . . . ?
C61 Si2 C67 C68 -75.9(7) . . . . ?
C61 Si2 C67 C69 49.5(7) . . . . ?
C64 Si2 C67 C68 159.1(6) . . . . ?
C64 Si2 C67 C69 -75.5(7) . . . . ?
C64 Si2 C61 C62 44.3(7) . . . . ?
C64 Si2 C61 C63 174.1(6) . . . . ?
C70 Si3 C76 C78 91.2(6) . . . . ?
C70 Si3 C76 C77 -138.7(6) . . . . ?
C70 Si3 C73 C74 177.9(6) . . . . ?
C70 Si3 C73 C75 53.7(7) . . . . ?
C73 Si3 C76 C78 -35.0(7) . . . . ?
C73 Si3 C76 C77 95.1(7) . . . . ?
C0AA Si0A C2AA C5AA 73.8(12) . . . . ?
C0AA Si0A C2AA C6AA -157.3(9) . . . . ?
C0AA Si0A C3AA C4AA 175.0(8) . . . . ?
C0AA Si0A C3AA C7AA 53.2(11) . . . . ?
C2AA Si0A C3AA C4AA -62.9(10) . . . . ?
C2AA Si0A C3AA C7AA 175.2(9) . . . . ?
C3AA Si0A C2AA C5AA -45.5(13) . . . . ?
C3AA Si0A C2AA C6AA 83.4(11) . . . . ?
C88 Si1 C91 C92 -42.3(13) . . . . ?
C88 Si1 C91 C93 80.1(13) . . . . ?
C91 Si1 C88 C90 76.0(16) . . . . ?
C91 Si1 C88 C89 -112.3(16) . . . . ?
C94 Si1 C88 C90 -50.0(17) . . . . ?
C94 Si1 C88 C89 121.7(15) . . . . ?
C94 Si1 C91 C92 83.1(12) . . . . ?
C94 Si1 C91 C93 -154.5(12) . . . . ?
C105 Si4 C79 C81 -166.3(8) . . . . ?
C105 Si4 C79 C80 72.3(9) . . . . ?
C85 Si4 C79 C81 176.6(7) . . . . ?
C85 Si4 C79 C80 55.2(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_exp_10345
_database_code_depnum_ccdc_archive 'CCDC 2172313'
loop_
_audit_author_name
_audit_author_address
'Qi '
;BNU
China
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-08-03 downloaded from the CCDC.
;
_audit_creation_date             2021-11-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C118 H58 Si2)'
_chemical_formula_sum            'C236 H116 Si4'
_chemical_formula_weight         3063.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHSi
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'
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                   15.8622(4)
_cell_length_b                   16.2342(4)
_cell_length_c                   32.4713(5)
_cell_angle_alpha                101.5585(17)
_cell_angle_beta                 91.7370(15)
_cell_angle_gamma                118.326(2)
_cell_volume                     7134.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18936
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.6500
_cell_measurement_theta_min      4.0240
_shelx_estimated_absorpt_T_max   0.836
_shelx_estimated_absorpt_T_min   0.768
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            53863
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.224
_diffrn_reflns_theta_min         3.640
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  31.00   1.00    2.82    --  -41.49  57.00  30.00   98
  2  ω      6.00  31.00   1.00    2.82    --  -41.49  37.00 -60.00   25
  3  ω    -72.00  28.00   1.00    2.82    --  -41.49  77.00 150.00  100
  4  ω   -115.00 -27.00   1.00    2.82    --  -41.49 -37.00-120.00   88
  5  ω    -65.00 -39.00   1.00    2.82    --  -41.49  37.00 -60.00   26
  6  ω     43.00  98.00   1.00    2.82    --   41.49-125.00-150.00   55
  7  ω     79.00 165.00   1.00   11.29    --  104.69  45.00-180.00   86
  8  ω     32.00 116.00   1.00   11.29    --  104.69 -45.00-180.00   84
  9  ω     31.00  70.00   1.00   11.29    --  104.69 -77.00   0.00   39
 10  ω     73.00 113.00   1.00   11.29    --  104.69-125.00 -60.00   40
 11  ω     86.00 113.00   1.00   11.29    --  104.69-125.00  30.00   27
 12  ω     32.00 117.00   1.00   11.29    --  104.69 -45.00   0.00   85
 13  ω     31.00  57.00   1.00   11.29    --  104.69-125.00  30.00   26
 14  ω     36.00 113.00   1.00   11.29    --  104.69-125.00   0.00   77
 15  ω     64.00 113.00   1.00   11.29    --  104.69-125.00-150.00   49
 16  ω     36.00 113.00   1.00   11.29    --  104.69-125.00-180.00   77
 17  ω     71.00 113.00   1.00   11.29    --  104.69-125.00  90.00   42
 18  ω     99.00 124.00   1.00   11.29    --  104.69 -77.00   0.00   25
 19  ω     23.00  85.00   1.00   11.29    --  104.69 -94.00-150.00   62
 20  ω     24.00 170.00   1.00   11.29    --  104.69   0.00 -30.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0599148000
_diffrn_orient_matrix_UB_12      -0.0900241000
_diffrn_orient_matrix_UB_13      0.0168672000
_diffrn_orient_matrix_UB_21      0.0618861000
_diffrn_orient_matrix_UB_22      -0.0439753000
_diffrn_orient_matrix_UB_23      -0.0188199000
_diffrn_orient_matrix_UB_31      0.0708276000
_diffrn_orient_matrix_UB_32      0.0481641000
_diffrn_orient_matrix_UB_33      0.0419167000
_diffrn_oxdiff_digest_frames     
;
017131e1cb18fd1a54586f0d34933a58cf00033eeda
;
_diffrn_oxdiff_digest_hkl        
;
016837cd38672a9349fd09db9d979ef8dea1d5
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20589
_reflns_number_total             27273
_reflns_odcompleteness_completeness 99.85
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.922
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.00000(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2186
_refine_ls_number_reflns         27273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0893
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          10.765
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1398P)²+13.9257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2432
_refine_ls_wR_factor_ref         0.2644
_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 Ternary CH refined with riding coordinates:
 C9(H9), C12(H12), C129(H129), C132(H132), C115(H115), C110(H110), C112(H112),
 C237(H237), C225(H225), C220(H220), C103(H103), C222(H222), C232(H232),
 C98(H98), C100(H100), C234(H234)
2.b Aromatic/amide H refined with riding coordinates:
 C79(H79), C187(H187), C78(H78), C71(H71), C92(H92), C190(H190), C93(H93),
 C201(H201), C200(H200), C90(H90), C209(H209), C216(H216), C75(H75), C68(H68),
 C210(H210), C91(H91), C88(H88), C212(H212), C215(H215), C70(H70), C194(H194),
 C74(H74), C213(H213), C87(H87), C69(H69), C197(H197), C196(H196), C195(H195)
2.c Idealised Me refined as rotating group:
 C114(H11A,H11B,H11C), C111(H11D,H11E,H11F), C117(H11G,H11H,H11I), C227(H22A,
 H22B,H22C), C116(H11J,H11K,H11L), C99(H99A,H99B,H99C), C221(H22D,H22E,H22F),
 C224(H22G,H22H,H22I), C113(H11M,H11N,H11O), C233(H23A,H23B,H23C), C102(H10A,
 H10B,H10C), C226(H22J,H22K,H22L), C240(H24A,H24B,H24C), C105(H10D,H10E,H10F),
 C118(H11P,H11Q,H11R), C228(H22M,H22N,H22O), C106(H10G,H10H,H10I), C223(H22P,
 H22Q,H22R), C101(H10J,H10K,H10L), C104(H10M,H10N,H10O), C236(H23D,H23E,H23F),
 C239(H23G,H23H,H23I), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Si10 Si 0.38100(7) 0.48699(7) 0.90372(3) 0.0264(2) Uani 1 1 d . . . . .
Si97 Si -0.10431(7) 0.85365(7) 0.91156(3) 0.0289(2) Uani 1 1 d . . . . .
Si23 Si 1.10976(8) 0.62985(8) 0.58586(4) 0.0347(2) Uani 1 1 d . . . . .
Si21 Si 0.65464(9) 1.02419(8) 0.60479(4) 0.0385(3) Uani 1 1 d . . . . .
C65 C 0.1481(2) 0.6304(2) 0.94870(10) 0.0195(6) Uani 1 1 d . . . . .
C64 C 0.0984(2) 0.6845(2) 0.95379(10) 0.0204(6) Uani 1 1 d . . . . .
C66 C 0.1909(2) 0.6215(2) 0.91085(10) 0.0196(6) Uani 1 1 d . . . . .
C11 C 0.1255(2) 0.7117(2) 0.88346(10) 0.0203(6) Uani 1 1 d . . . . .
C8 C 0.3802(2) 0.8152(2) 0.87721(10) 0.0192(6) Uani 1 1 d . . . . .
C80 C 0.1113(2) 0.5924(2) 1.01742(10) 0.0207(6) Uani 1 1 d . . . . .
C79 C 0.1518(2) 0.5850(2) 0.98074(10) 0.0197(6) Uani 1 1 d . . . . .
H79 H 0.1829 0.5483 0.9771 0.024 Uiso 1 1 calc R . . . .
C22 C 0.3503(2) 0.7882(2) 0.80325(10) 0.0214(6) Uani 1 1 d . . . . .
C5 C 0.2411(2) 0.8875(2) 0.81377(10) 0.0217(6) Uani 1 1 d . . . . .
C40 C 0.2790(2) 0.8778(2) 0.77680(10) 0.0228(7) Uani 1 1 d . . . . .
C13 C 0.1794(2) 0.6627(2) 0.87940(10) 0.0205(6) Uani 1 1 d . . . . .
C6 C 0.3928(2) 0.8776(2) 0.91530(10) 0.0207(6) Uani 1 1 d . . . . .
C23 C 0.3360(2) 0.8274(2) 0.77155(10) 0.0237(7) Uani 1 1 d . . . . .
C49 C 0.2699(2) 0.9130(2) 0.88755(10) 0.0211(6) Uani 1 1 d . . . . .
C81 C 0.1145(2) 0.5420(2) 1.05011(10) 0.0216(6) Uani 1 1 d . . . . .
C61 C 0.3360(2) 0.9286(2) 0.92054(10) 0.0211(6) Uani 1 1 d . . . . .
C39 C 0.3244(2) 0.9588(3) 0.75754(10) 0.0264(7) Uani 1 1 d . . . . .
C63 C 0.0863(2) 0.7244(2) 0.91991(10) 0.0208(6) Uani 1 1 d . . . . .
C191 C 0.9113(2) 0.8038(2) 0.53946(10) 0.0229(7) Uani 1 1 d . . . . .
C188 C 0.8965(2) 0.9017(2) 0.47831(10) 0.0216(6) Uani 1 1 d . . . . .
C82 C 0.0634(2) 0.5484(2) 1.08253(10) 0.0243(7) Uani 1 1 d . . . . .
C37 C 0.3275(2) 1.0459(3) 0.77577(11) 0.0268(7) Uani 1 1 d . . . . .
C7 C 0.2346(2) 0.8314(2) 0.84704(10) 0.0196(6) Uani 1 1 d . . . . .
C10 C 0.2961(2) 0.7764(2) 0.84150(10) 0.0190(6) Uani 1 1 d . . . . .
C50 C 0.4630(2) 0.8177(2) 0.86002(11) 0.0234(7) Uani 1 1 d . . . . .
C94 C 0.1458(2) 0.5025(2) 1.13094(11) 0.0265(7) Uani 1 1 d . . . . .
C95 C 0.0313(2) 0.7741(2) 0.92280(11) 0.0238(7) Uani 1 1 d . . . . .
C3 C 0.2469(2) 0.9776(2) 0.83321(11) 0.0235(7) Uani 1 1 d . . . . .
C38 C 0.4142(3) 1.1365(3) 0.77755(11) 0.0279(7) Uani 1 1 d . . . . .
C24 C 0.4149(3) 0.8781(2) 0.74902(10) 0.0255(7) Uani 1 1 d . . . . .
C72 C 0.0926(2) 0.6765(2) 0.80548(10) 0.0241(7) Uani 1 1 d . . . . .
C21 C 0.4449(2) 0.8012(2) 0.81423(11) 0.0239(7) Uani 1 1 d . . . . .
C77 C 0.0666(2) 0.6543(2) 1.02379(10) 0.0224(6) Uani 1 1 d . . . . .
C187 C 0.8574(2) 0.9070(2) 0.51563(10) 0.0225(6) Uani 1 1 d . . . . .
H187 H 0.8272 0.9443 0.5208 0.027 Uiso 1 1 calc R . . . .
C25 C 0.4066(3) 0.9584(3) 0.74031(10) 0.0268(7) Uani 1 1 d . . . . .
C83 C 0.0237(2) 0.6122(3) 1.08968(10) 0.0247(7) Uani 1 1 d . . . . .
C204 C 0.9391(2) 0.9487(2) 0.41345(10) 0.0237(7) Uani 1 1 d . . . . .
C46 C 0.5698(2) 0.9447(3) 0.92203(11) 0.0265(7) Uani 1 1 d . . . . .
C78 C 0.0614(2) 0.6970(2) 0.99191(10) 0.0215(6) Uani 1 1 d . . . . .
H78 H 0.0323 0.7355 0.9957 0.026 Uiso 1 1 calc R . . . .
C9 C 0.1244(2) 0.7543(2) 0.84656(10) 0.0217(6) Uani 1 1 d . . . . .
H9 H 0.0831 0.7843 0.8492 0.026 Uiso 1 1 calc R . . . .
C205 C 0.9752(2) 0.8820(3) 0.40353(11) 0.0255(7) Uani 1 1 d . . . . .
C84 C 0.0160(2) 0.6327(3) 1.13331(11) 0.0285(7) Uani 1 1 d . . . . .
C12 C 0.2243(2) 0.6651(2) 0.83893(10) 0.0218(6) Uani 1 1 d . . . . .
H12 H 0.2586 0.6279 0.8361 0.026 Uiso 1 1 calc R . . . .
C48 C 0.2646(2) 0.9935(2) 0.87864(11) 0.0239(7) Uani 1 1 d . . . . .
C29 C 0.6036(3) 1.2653(2) 0.82244(12) 0.0294(8) Uani 1 1 d . . . . .
C62 C 0.3988(3) 1.0247(2) 0.94679(10) 0.0256(7) Uani 1 1 d . . . . .
C67 C 0.1461(2) 0.6280(2) 0.80154(11) 0.0246(7) Uani 1 1 d . . . . .
C189 C 0.9389(2) 0.8383(2) 0.46977(10) 0.0234(7) Uani 1 1 d . . . . .
C47 C 0.5563(2) 0.8798(3) 0.88193(11) 0.0253(7) Uani 1 1 d . . . . .
C27 C 0.4940(3) 1.1363(3) 0.76103(11) 0.0285(7) Uani 1 1 d . . . . .
C107 C 0.2474(2) 0.5733(2) 0.90634(10) 0.0216(6) Uani 1 1 d . . . . .
C1AA C 0.4923(3) 1.0342(3) 0.95717(10) 0.0259(7) Uani 1 1 d . . . . .
C128 C 0.7330(2) 0.5697(3) 0.60595(11) 0.0265(7) Uani 1 1 d . . . . .
C203 C 0.9202(2) 0.9695(2) 0.37497(11) 0.0255(7) Uani 1 1 d . . . . .
C185 C 0.8203(2) 0.8653(2) 0.58432(11) 0.0241(7) Uani 1 1 d . . . . .
C199 C 0.8923(2) 0.9552(2) 0.44730(10) 0.0229(7) Uani 1 1 d . . . . .
C85 C 0.0784(2) 0.5296(2) 1.12194(11) 0.0258(7) Uani 1 1 d . . . . .
C86 C 0.0501(2) 0.5815(3) 1.15311(11) 0.0283(7) Uani 1 1 d . . . . .
C36 C 0.5765(3) 1.1213(3) 0.95984(10) 0.0293(8) Uani 1 1 d . . . . .
C126 C 0.6665(3) 0.5573(3) 0.57429(11) 0.0282(7) Uani 1 1 d . . . . .
C56 C 0.3230(3) 1.0868(3) 0.90413(11) 0.0265(7) Uani 1 1 d . . . . .
C71 C 0.0202(3) 0.6536(3) 0.77318(11) 0.0295(8) Uani 1 1 d . . . . .
H71 H -0.0145 0.6867 0.7754 0.035 Uiso 1 1 calc R . . . .
C92 C 0.1733(2) 0.4989(2) 1.05632(11) 0.0247(7) Uani 1 1 d . . . . .
H92 H 0.2024 0.4836 1.0338 0.030 Uiso 1 1 calc R . . . .
C28 C 0.5911(3) 1.2025(3) 0.78370(12) 0.0293(8) Uani 1 1 d . . . . .
C57 C 0.6604(3) 1.1224(3) 0.94287(11) 0.0305(8) Uani 1 1 d . . . . .
C186 C 0.8618(2) 0.8577(2) 0.54595(10) 0.0228(7) Uani 1 1 d . . . . .
C131 C 0.8328(2) 0.8223(2) 0.61476(11) 0.0256(7) Uani 1 1 d . . . . .
C76 C 0.0312(2) 0.6725(3) 1.06434(11) 0.0258(7) Uani 1 1 d . . . . .
C133 C 0.8839(2) 0.7708(3) 0.60888(11) 0.0263(7) Uani 1 1 d . . . . .
C0AA C 0.2880(2) 1.0561(2) 0.81437(11) 0.0258(7) Uani 1 1 d . . . . .
C190 C 0.9464(2) 0.7938(2) 0.50073(11) 0.0237(7) Uani 1 1 d . . . . .
H190 H 0.9758 0.7557 0.4956 0.028 Uiso 1 1 calc R . . . .
C167 C 0.6310(2) 0.6755(2) 0.61918(11) 0.0251(7) Uani 1 1 d . . . . .
C108 C 0.2977(2) 0.5360(3) 0.90240(11) 0.0257(7) Uani 1 1 d . . . . .
C202 C 0.8535(3) 0.9991(2) 0.36885(11) 0.0274(7) Uani 1 1 d . . . . .
C93 C 0.1882(2) 0.4793(2) 1.09498(11) 0.0256(7) Uani 1 1 d . . . . .
H93 H 0.2262 0.4507 1.0976 0.031 Uiso 1 1 calc R . . . .
C26 C 0.4902(3) 1.0456(3) 0.74177(10) 0.0285(7) Uani 1 1 d . . . . .
C31 C 0.5209(3) 1.2654(2) 0.83973(12) 0.0298(8) Uani 1 1 d . . . . .
C45 C 0.6572(3) 1.0357(3) 0.92422(12) 0.0308(8) Uani 1 1 d . . . . .
C59 C 0.3920(3) 1.1030(3) 0.93879(11) 0.0280(7) Uani 1 1 d . . . . .
C4 C 0.4891(2) 0.9439(2) 0.93798(10) 0.0239(7) Uani 1 1 d . . . . .
C207 C 0.9757(2) 0.8612(3) 0.35924(11) 0.0275(7) Uani 1 1 d . . . . .
C208 C 0.9417(2) 0.9147(3) 0.34174(11) 0.0279(7) Uani 1 1 d . . . . .
C33 C 0.4278(3) 1.2024(2) 0.81768(12) 0.0286(7) Uani 1 1 d . . . . .
C211 C 0.8974(3) 0.8858(3) 0.30042(11) 0.0302(8) Uani 1 1 d . . . . .
C55 C 0.3668(3) 1.1674(3) 0.88441(12) 0.0289(7) Uani 1 1 d . . . . .
C30 C 0.6327(3) 1.2907(2) 0.89600(12) 0.0322(8) Uani 1 1 d . . . . .
C34 C 0.5690(3) 1.2024(3) 0.95114(11) 0.0308(8) Uani 1 1 d . . . . .
C130 C 0.7744(2) 0.6522(3) 0.64637(11) 0.0246(7) Uani 1 1 d . . . . .
C201 C 0.8161(3) 1.0225(2) 0.40653(11) 0.0278(7) Uani 1 1 d . . . . .
H201 H 0.7791 1.0528 0.4058 0.033 Uiso 1 1 calc R . . . .
C200 C 0.8342(2) 1.0007(2) 0.44414(11) 0.0252(7) Uani 1 1 d . . . . .
H200 H 0.8081 1.0160 0.4678 0.030 Uiso 1 1 calc R . . . .
C51 C 0.5390(3) 1.2811(2) 0.88550(12) 0.0308(8) Uani 1 1 d . . . . .
C142 C 0.7681(2) 0.5955(3) 0.67954(11) 0.0282(7) Uani 1 1 d . . . . .
C14 C 0.6732(3) 1.2808(2) 0.85737(12) 0.0323(8) Uani 1 1 d . . . . .
C58 C 0.7038(3) 1.2029(3) 0.92332(11) 0.0323(8) Uani 1 1 d . . . . .
C41 C 0.5055(3) 0.8877(3) 0.75872(11) 0.0283(7) Uani 1 1 d . . . . .
C119 C 0.6467(3) 1.1530(3) 0.77835(12) 0.0311(8) Uani 1 1 d . . . . .
C166 C 0.6134(2) 0.6117(3) 0.58112(11) 0.0264(7) Uani 1 1 d . . . . .
C229 C 0.9777(2) 0.7098(3) 0.56845(11) 0.0282(7) Uani 1 1 d . . . . .
C15 C 0.7268(3) 1.2338(3) 0.85198(12) 0.0326(8) Uani 1 1 d . . . . .
C96 C -0.0180(3) 0.8121(3) 0.92204(12) 0.0295(7) Uani 1 1 d . . . . .
C20 C 0.5211(3) 0.8480(3) 0.79246(11) 0.0272(7) Uani 1 1 d . . . . .
C32 C 0.6474(3) 1.2518(3) 0.92842(12) 0.0333(8) Uani 1 1 d . . . . .
C206 C 0.9689(2) 0.8200(3) 0.42785(11) 0.0251(7) Uani 1 1 d . . . . .
C127 C 0.7171(2) 0.7115(3) 0.65353(11) 0.0260(7) Uani 1 1 d . . . . .
C217 C 0.7659(3) 0.9148(3) 0.59023(11) 0.0268(7) Uani 1 1 d . . . . .
C125 C 0.6659(3) 0.7023(3) 0.69290(11) 0.0287(7) Uani 1 1 d . . . . .
C44 C 0.6970(2) 1.0260(3) 0.88530(12) 0.0304(8) Uani 1 1 d . . . . .
C120 C 0.5847(3) 1.0558(3) 0.75252(11) 0.0299(8) Uani 1 1 d . . . . .
C19 C 0.6177(3) 0.9140(3) 0.81510(12) 0.0295(8) Uani 1 1 d . . . . .
C53 C 0.4633(3) 1.2333(2) 0.90726(12) 0.0298(8) Uani 1 1 d . . . . .
C89 C 0.0883(2) 0.6119(3) 1.19555(11) 0.0309(8) Uani 1 1 d . . . . .
C144 C 0.6869(3) 0.5277(3) 0.73704(11) 0.0332(8) Uani 1 1 d . . . . .
C129 C 0.7914(3) 0.8214(3) 0.65604(11) 0.0277(7) Uani 1 1 d . . . . .
H129 H 0.7598 0.8611 0.6601 0.033 Uiso 1 1 calc R . . . .
C90 C 0.1762(3) 0.5212(3) 1.17589(11) 0.0295(8) Uani 1 1 d . . . . .
H90 H 0.2151 0.4976 1.1846 0.035 Uiso 1 1 calc R . . . .
C143 C 0.7330(2) 0.6075(3) 0.71713(11) 0.0302(8) Uani 1 1 d . . . . .
C42 C 0.5922(3) 0.9789(3) 0.76079(11) 0.0305(8) Uani 1 1 d . . . . .
C123 C 0.5733(3) 0.6948(3) 0.68371(12) 0.0329(8) Uani 1 1 d . . . . .
C209 C 0.8174(3) 0.9816(3) 0.32463(11) 0.0295(7) Uani 1 1 d . . . . .
H209 H 0.7791 1.0076 0.3178 0.035 Uiso 1 1 calc R . . . .
C16 C 0.7134(2) 1.1681(3) 0.81199(12) 0.0315(8) Uani 1 1 d . . . . .
C141 C 0.7565(3) 0.5031(3) 0.65973(12) 0.0314(8) Uani 1 1 d . . . . .
C18 C 0.6621(3) 0.9947(3) 0.79565(12) 0.0313(8) Uani 1 1 d . . . . .
C43 C 0.6349(2) 0.9292(3) 0.85900(12) 0.0298(8) Uani 1 1 d . . . . .
C73 C 0.0178(2) 0.7165(3) 1.15435(11) 0.0308(8) Uani 1 1 d . . . . .
C52 C 0.7427(2) 1.1938(3) 0.88591(13) 0.0328(8) Uani 1 1 d . . . . .
C35 C 0.3498(3) 1.1526(2) 0.84067(12) 0.0285(7) Uani 1 1 d . . . . .
C216 C 0.9731(3) 0.7364(3) 0.40574(11) 0.0304(8) Uani 1 1 d . . . . .
H216 H 0.9762 0.6952 0.4212 0.036 Uiso 1 1 calc R . . . .
C75 C 0.0197(2) 0.7532(3) 1.08424(11) 0.0299(8) Uani 1 1 d . . . . .
H75 H 0.0165 0.7926 1.0677 0.036 Uiso 1 1 calc R . . . .
C68 C 0.1268(3) 0.5557(3) 0.76574(12) 0.0309(8) Uani 1 1 d . . . . .
H68 H 0.1627 0.5237 0.7630 0.037 Uiso 1 1 calc R . . . .
C198 C 0.8711(3) 0.8545(3) 0.69209(11) 0.0332(8) Uani 1 1 d . . . . .
C54 C 0.7396(2) 1.1041(3) 0.86642(13) 0.0326(8) Uani 1 1 d . . . . .
C161 C 0.5513(3) 0.6780(3) 0.63821(12) 0.0308(8) Uani 1 1 d . . . . .
C192 C 0.9232(2) 0.7603(2) 0.57202(11) 0.0249(7) Uani 1 1 d . . . . .
C210 C 0.8382(3) 0.9275(3) 0.29233(12) 0.0328(8) Uani 1 1 d . . . . .
H210 H 0.8131 0.9176 0.2644 0.039 Uiso 1 1 calc R . . . .
C91 C 0.1491(3) 0.5732(3) 1.20626(11) 0.0309(8) Uani 1 1 d . . . . .
H91 H 0.1707 0.5836 1.2347 0.037 Uiso 1 1 calc R . . . .
C60 C 0.4789(3) 1.1934(3) 0.94108(11) 0.0312(8) Uani 1 1 d . . . . .
C214 C 0.9673(3) 0.7757(3) 0.33658(11) 0.0306(8) Uani 1 1 d . . . . .
C17 C 0.7215(2) 1.0875(3) 0.82084(13) 0.0322(8) Uani 1 1 d . . . . .
C182 C 0.7349(3) 0.4867(3) 0.61440(12) 0.0321(8) Uani 1 1 d . . . . .
C193 C 0.9212(3) 0.8027(3) 0.68630(12) 0.0333(8) Uani 1 1 d . . . . .
C132 C 0.8855(2) 0.7264(3) 0.64538(11) 0.0287(7) Uani 1 1 d . . . . .
H132 H 0.9244 0.6940 0.6415 0.034 Uiso 1 1 calc R . . . .
C160 C 0.6808(3) 0.6624(3) 0.72405(11) 0.0325(8) Uani 1 1 d . . . . .
C124 C 0.5990(3) 0.4613(3) 0.54882(11) 0.0338(8) Uani 1 1 d . . . . .
C145 C 0.6079(3) 0.5327(3) 0.75598(11) 0.0366(9) Uani 1 1 d . . . . .
C88 C 0.0767(3) 0.6904(3) 1.21928(11) 0.0344(8) Uani 1 1 d . . . . .
H88 H 0.0922 0.7083 1.2487 0.041 Uiso 1 1 calc R . . . .
C212 C 0.9024(3) 0.8052(3) 0.27447(11) 0.0342(8) Uani 1 1 d . . . . .
H212 H 0.8829 0.7882 0.2453 0.041 Uiso 1 1 calc R . . . .
C215 C 0.9726(3) 0.7151(3) 0.36217(12) 0.0329(8) Uani 1 1 d . . . . .
H215 H 0.9758 0.6603 0.3492 0.039 Uiso 1 1 calc R . . . .
C159 C 0.6033(3) 0.6152(3) 0.74797(11) 0.0347(8) Uani 1 1 d . . . . .
C171 C 0.5897(3) 0.3507(3) 0.71804(13) 0.0382(9) Uani 1 1 d . . . . .
C165 C 0.5149(3) 0.5485(3) 0.55988(11) 0.0331(8) Uani 1 1 d . . . . .
C164 C 0.4375(3) 0.5525(3) 0.57761(13) 0.0360(9) Uani 1 1 d . . . . .
C218 C 0.7188(3) 0.9552(3) 0.59541(11) 0.0313(8) Uani 1 1 d . . . . .
C146 C 0.5218(3) 0.4483(3) 0.75593(12) 0.0381(9) Uani 1 1 d . . . . .
C70 C 0.0004(3) 0.5804(3) 0.73742(12) 0.0352(9) Uani 1 1 d . . . . .
H70 H -0.0485 0.5639 0.7157 0.042 Uiso 1 1 calc R . . . .
C162 C 0.4568(3) 0.6191(3) 0.61762(14) 0.0362(9) Uani 1 1 d . . . . .
C183 C 0.5134(3) 0.3556(3) 0.73620(12) 0.0375(9) Uani 1 1 d . . . . .
C230 C 1.0259(3) 0.6709(3) 0.57007(11) 0.0309(8) Uani 1 1 d . . . . .
C169 C 0.3486(3) 0.4643(3) 0.57685(14) 0.0425(10) Uani 1 1 d . . . . .
C194 C 0.9942(3) 0.8218(3) 0.71777(13) 0.0398(10) Uani 1 1 d . . . . .
H194 H 1.0268 0.7866 0.7144 0.048 Uiso 1 1 calc R . . . .
C74 C 0.0132(3) 0.7747(3) 1.12725(12) 0.0343(8) Uani 1 1 d . . . . .
H74 H 0.0057 0.8277 1.1387 0.041 Uiso 1 1 calc R . . . .
C173 C 0.6715(3) 0.3939(3) 0.58958(13) 0.0371(9) Uani 1 1 d . . . . .
C172 C 0.6789(3) 0.4393(3) 0.71871(13) 0.0366(9) Uani 1 1 d . . . . .
C140 C 0.7139(3) 0.4255(3) 0.67913(13) 0.0357(9) Uani 1 1 d . . . . .
C154 C 0.3406(3) 0.3764(3) 0.55750(14) 0.0445(11) Uani 1 1 d . . . . .
C213 C 0.9353(3) 0.7528(3) 0.29169(12) 0.0356(8) Uani 1 1 d . . . . .
H213 H 0.9369 0.7011 0.2738 0.043 Uiso 1 1 calc R . . . .
C122 C 0.5064(3) 0.4558(3) 0.54003(11) 0.0344(8) Uani 1 1 d . . . . .
C184 C 0.4149(3) 0.2935(3) 0.71503(13) 0.0406(10) Uani 1 1 d . . . . .
C87 C 0.0433(3) 0.7399(3) 1.19984(12) 0.0355(9) Uani 1 1 d . . . . .
H87 H 0.0370 0.7898 1.2166 0.043 Uiso 1 1 calc R . . . .
C121 C 0.4985(3) 0.6512(3) 0.70714(14) 0.0384(9) Uani 1 1 d . . . . .
C115 C 0.3123(3) 0.3528(3) 0.88379(13) 0.0365(9) Uani 1 1 d . . . . .
H115 H 0.3607 0.3321 0.8788 0.044 Uiso 1 1 calc R . . . .
C69 C 0.0523(3) 0.5316(3) 0.73370(12) 0.0377(9) Uani 1 1 d . . . . .
H69 H 0.0376 0.4823 0.7097 0.045 Uiso 1 1 calc R . . . .
C136 C 0.3970(3) 0.2287(3) 0.67643(14) 0.0424(10) Uani 1 1 d . . . . .
C174 C 0.6264(3) 0.3138(3) 0.60962(14) 0.0420(10) Uani 1 1 d . . . . .
C135 C 0.3260(3) 0.2162(3) 0.64274(14) 0.0454(11) Uani 1 1 d . . . . .
C157 C 0.5146(3) 0.6109(3) 0.74021(13) 0.0391(9) Uani 1 1 d . . . . .
C168 C 0.3131(3) 0.4777(4) 0.61671(16) 0.0457(11) Uani 1 1 d . . . . .
C156 C 0.4200(3) 0.3714(3) 0.53864(12) 0.0438(10) Uani 1 1 d . . . . .
C139 C 0.6474(3) 0.3297(3) 0.65335(14) 0.0395(9) Uani 1 1 d . . . . .
C163 C 0.3793(3) 0.5729(3) 0.64224(15) 0.0423(10) Uani 1 1 d . . . . .
C138 C 0.5708(3) 0.2832(3) 0.67767(14) 0.0400(9) Uani 1 1 d . . . . .
C147 C 0.4292(3) 0.4430(3) 0.74714(13) 0.0415(10) Uani 1 1 d . . . . .
C179 C 0.6022(3) 0.3806(3) 0.55601(12) 0.0394(9) Uani 1 1 d . . . . .
C148 C 0.3634(3) 0.3469(3) 0.72188(14) 0.0434(10) Uani 1 1 d . . . . .
C153 C 0.3551(3) 0.5095(3) 0.70615(15) 0.0445(10) Uani 1 1 d . . . . .
C177 C 0.4234(3) 0.2886(3) 0.54671(13) 0.0443(10) Uani 1 1 d . . . . .
C137 C 0.4755(3) 0.2235(3) 0.65740(15) 0.0443(10) Uani 1 1 d . . . . .
C114 C 0.5575(3) 0.5158(3) 0.87401(14) 0.0393(9) Uani 1 1 d . . . . .
H11A H 0.5953 0.5570 0.9009 0.059 Uiso 1 1 calc GR . . . .
H11B H 0.5969 0.5307 0.8518 0.059 Uiso 1 1 calc GR . . . .
H11C H 0.5341 0.4497 0.8745 0.059 Uiso 1 1 calc GR . . . .
C155 C 0.4000(3) 0.5892(3) 0.68596(15) 0.0422(10) Uani 1 1 d . . . . .
C175 C 0.5278(4) 0.2509(3) 0.58819(14) 0.0444(10) Uani 1 1 d . . . . .
C134 C 0.2768(3) 0.2674(3) 0.64925(15) 0.0464(11) Uani 1 1 d . . . . .
C176 C 0.5122(3) 0.2925(3) 0.55497(13) 0.0430(10) Uani 1 1 d . . . . .
C180 C 0.3620(3) 0.2024(3) 0.60285(15) 0.0468(11) Uani 1 1 d . . . . .
C149 C 0.2954(3) 0.3346(3) 0.68951(15) 0.0443(10) Uani 1 1 d . . . . .
C152 C 0.2949(3) 0.2955(3) 0.57768(15) 0.0469(11) Uani 1 1 d . . . . .
C151 C 0.2914(3) 0.4178(4) 0.68156(16) 0.0461(11) Uani 1 1 d . . . . .
C197 C 0.8945(3) 0.9272(3) 0.72850(13) 0.0431(10) Uani 1 1 d . . . . .
H197 H 0.8615 0.9620 0.7323 0.052 Uiso 1 1 calc R . . . .
C178 C 0.3469(3) 0.2423(3) 0.57077(14) 0.0474(11) Uani 1 1 d . . . . .
C150 C 0.2608(3) 0.3087(3) 0.61574(15) 0.0463(11) Uani 1 1 d . . . . .
C158 C 0.4255(3) 0.5228(3) 0.73970(14) 0.0424(10) Uani 1 1 d . . . . .
C110 C 0.4399(3) 0.5292(4) 0.96126(13) 0.0443(10) Uani 1 1 d . . . . .
H110 H 0.4701 0.4904 0.9654 0.053 Uiso 1 1 calc R . . . .
C196 C 0.9695(3) 0.9463(3) 0.75930(14) 0.0507(13) Uani 1 1 d . . . . .
H196 H 0.9872 0.9953 0.7838 0.061 Uiso 1 1 calc R . . . .
C112 C 0.4723(3) 0.5318(4) 0.86578(14) 0.0430(10) Uani 1 1 d . . . . .
H112 H 0.4381 0.4882 0.8380 0.052 Uiso 1 1 calc R . . . .
C170 C 0.2698(3) 0.4004(4) 0.63608(16) 0.0472(11) Uani 1 1 d . . . . .
C195 C 1.0172(3) 0.8941(3) 0.75404(14) 0.0481(12) Uani 1 1 d . . . . .
H195 H 1.0659 0.9075 0.7752 0.058 Uiso 1 1 calc R . . . .
C181 C 0.4537(4) 0.2073(3) 0.61166(14) 0.0453(10) Uani 1 1 d . . . . .
C111 C 0.3673(4) 0.5167(4) 0.99254(13) 0.0496(12) Uani 1 1 d . . . . .
H11D H 0.3388 0.5563 0.9899 0.074 Uiso 1 1 calc GR . . . .
H11E H 0.4000 0.5358 1.0210 0.074 Uiso 1 1 calc GR . . . .
H11F H 0.3176 0.4503 0.9864 0.074 Uiso 1 1 calc GR . . . .
C117 C 0.2485(4) 0.3199(4) 0.84095(15) 0.0502(11) Uani 1 1 d . . . . .
H11G H 0.1969 0.3347 0.8446 0.075 Uiso 1 1 calc GR . . . .
H11H H 0.2217 0.2516 0.8302 0.075 Uiso 1 1 calc GR . . . .
H11I H 0.2868 0.3528 0.8211 0.075 Uiso 1 1 calc GR . . . .
C237 C 1.0380(4) 0.4977(3) 0.58598(15) 0.0470(11) Uani 1 1 d . . . . .
H237 H 1.0830 0.4792 0.5970 0.056 Uiso 1 1 calc R . . . .
C225 C 0.5254(3) 0.9397(3) 0.60599(16) 0.0473(10) Uani 1 1 d . . . . .
H225 H 0.4997 0.8935 0.5782 0.057 Uiso 1 1 calc R . . . .
C227 C 0.5090(3) 0.8813(4) 0.63933(15) 0.0472(10) Uani 1 1 d . . . . .
H22A H 0.5496 0.8521 0.6368 0.071 Uiso 1 1 calc GR . . . .
H22B H 0.4424 0.8318 0.6350 0.071 Uiso 1 1 calc GR . . . .
H22C H 0.5248 0.9232 0.6672 0.071 Uiso 1 1 calc GR . . . .
C116 C 0.2518(3) 0.2984(4) 0.91511(17) 0.0509(11) Uani 1 1 d . . . . .
H11J H 0.2940 0.3058 0.9390 0.076 Uiso 1 1 calc GR . . . .
H11K H 0.2129 0.2312 0.9012 0.076 Uiso 1 1 calc GR . . . .
H11L H 0.2105 0.3242 0.9247 0.076 Uiso 1 1 calc GR . . . .
C99 C -0.1467(4) 0.7224(3) 0.83037(15) 0.0522(12) Uani 1 1 d . . . . .
H99A H -0.1005 0.7705 0.8177 0.078 Uiso 1 1 calc GR . . . .
H99B H -0.1974 0.6720 0.8087 0.078 Uiso 1 1 calc GR . . . .
H99C H -0.1151 0.6957 0.8445 0.078 Uiso 1 1 calc GR . . . .
C221 C 0.7767(4) 1.2125(4) 0.66170(18) 0.0578(13) Uani 1 1 d . . . . .
H22D H 0.8388 1.2203 0.6559 0.087 Uiso 1 1 calc GR . . . .
H22E H 0.7838 1.2520 0.6893 0.087 Uiso 1 1 calc GR . . . .
H22F H 0.7509 1.2315 0.6406 0.087 Uiso 1 1 calc GR . . . .
C224 C 0.6188(4) 1.0023(4) 0.51714(17) 0.0648(15) Uani 1 1 d . . . . .
H22G H 0.6531 0.9671 0.5103 0.097 Uiso 1 1 calc GR . . . .
H22H H 0.6163 1.0311 0.4944 0.097 Uiso 1 1 calc GR . . . .
H22I H 0.5541 0.9590 0.5211 0.097 Uiso 1 1 calc GR . . . .
C113 C 0.5012(4) 0.6284(4) 0.85972(18) 0.0555(12) Uani 1 1 d . . . . .
H11M H 0.4447 0.6314 0.8508 0.083 Uiso 1 1 calc GR . . . .
H11N H 0.5433 0.6414 0.8384 0.083 Uiso 1 1 calc GR . . . .
H11O H 0.5345 0.6756 0.8860 0.083 Uiso 1 1 calc GR . . . .
C233 C 1.2220(4) 0.6660(4) 0.66465(19) 0.0660(16) Uani 1 1 d . . . . .
H23A H 1.1917 0.5969 0.6588 0.099 Uiso 1 1 calc GR . . . .
H23B H 1.2351 0.6923 0.6948 0.099 Uiso 1 1 calc GR . . . .
H23C H 1.2816 0.6907 0.6530 0.099 Uiso 1 1 calc GR . . . .
C220 C 0.7107(4) 1.1112(4) 0.66067(15) 0.0493(11) Uani 1 1 d . . . . .
H220 H 0.6563 1.1101 0.6746 0.059 Uiso 1 1 calc R . . . .
C103 C -0.0336(4) 0.9811(4) 0.90421(16) 0.0523(12) Uani 1 1 d . . . . .
H103 H -0.0801 1.0000 0.8951 0.063 Uiso 1 1 calc R . . . .
C222 C 0.6727(4) 1.0840(4) 0.55943(15) 0.0495(11) Uani 1 1 d . . . . .
H222 H 0.6437 1.1260 0.5637 0.059 Uiso 1 1 calc R . . . .
C102 C -0.2086(4) 0.7509(4) 0.97031(18) 0.0588(13) Uani 1 1 d . . . . .
H10A H -0.2559 0.6997 0.9477 0.088 Uiso 1 1 calc GR . . . .
H10B H -0.2373 0.7527 0.9958 0.088 Uiso 1 1 calc GR . . . .
H10C H -0.1551 0.7399 0.9750 0.088 Uiso 1 1 calc GR . . . .
C226 C 0.4658(4) 0.9927(4) 0.61204(19) 0.0609(14) Uani 1 1 d . . . . .
H22J H 0.4937 1.0438 0.6375 0.091 Uiso 1 1 calc GR . . . .
H22K H 0.4003 0.9480 0.6143 0.091 Uiso 1 1 calc GR . . . .
H22L H 0.4664 1.0193 0.5881 0.091 Uiso 1 1 calc GR . . . .
C232 C 1.1545(5) 0.6945(4) 0.64457(17) 0.0677(17) Uani 1 1 d . . . . .
H232 H 1.0962 0.6657 0.6580 0.081 Uiso 1 1 calc R . . . .
C240 C 1.1846(5) 0.7932(4) 0.65614(17) 0.0699(18) Uani 1 1 d . . . . .
H24A H 1.2462 0.8286 0.6471 0.105 Uiso 1 1 calc GR . . . .
H24B H 1.1904 0.8139 0.6864 0.105 Uiso 1 1 calc GR . . . .
H24C H 1.1378 0.8049 0.6428 0.105 Uiso 1 1 calc GR . . . .
C105 C 0.0271(5) 1.0518(4) 0.9446(2) 0.0670(15) Uani 1 1 d . . . . .
H10D H -0.0141 1.0540 0.9654 0.101 Uiso 1 1 calc GR . . . .
H10E H 0.0639 1.1147 0.9393 0.101 Uiso 1 1 calc GR . . . .
H10F H 0.0703 1.0322 0.9550 0.101 Uiso 1 1 calc GR . . . .
C98 C -0.1876(4) 0.7657(4) 0.86077(17) 0.0566(13) Uani 1 1 d . . . . .
H98 H -0.2418 0.7130 0.8693 0.068 Uiso 1 1 calc R . . . .
C100 C -0.1721(4) 0.8485(5) 0.95800(19) 0.0607(13) Uani 1 1 d . . . . .
H100 H -0.1253 0.8984 0.9821 0.073 Uiso 1 1 calc R . . . .
C118 C 0.5192(4) 0.6355(5) 0.97214(17) 0.0700(18) Uani 1 1 d . . . . .
H11P H 0.5666 0.6443 0.9533 0.105 Uiso 1 1 calc GR . . . .
H11Q H 0.5497 0.6537 1.0009 0.105 Uiso 1 1 calc GR . . . .
H11R H 0.4910 0.6751 0.9690 0.105 Uiso 1 1 calc GR . . . .
C228 C 0.7594(4) 1.0739(4) 0.68847(15) 0.0530(12) Uani 1 1 d . . . . .
H22M H 0.7159 1.0073 0.6873 0.079 Uiso 1 1 calc GR . . . .
H22N H 0.7748 1.1111 0.7173 0.079 Uiso 1 1 calc GR . . . .
H22O H 0.8177 1.0803 0.6780 0.079 Uiso 1 1 calc GR . . . .
C106 C -0.2306(5) 0.8187(6) 0.83894(18) 0.080(2) Uani 1 1 d . . . . .
H10G H -0.2660 0.8390 0.8580 0.121 Uiso 1 1 calc GR . . . .
H10H H -0.2733 0.7753 0.8134 0.121 Uiso 1 1 calc GR . . . .
H10I H -0.1789 0.8741 0.8321 0.121 Uiso 1 1 calc GR . . . .
C223 C 0.7786(4) 1.1434(4) 0.55433(18) 0.0601(13) Uani 1 1 d . . . . .
H22P H 0.8104 1.1989 0.5779 0.090 Uiso 1 1 calc GR . . . .
H22Q H 0.7825 1.1639 0.5284 0.090 Uiso 1 1 calc GR . . . .
H22R H 0.8096 1.1048 0.5535 0.090 Uiso 1 1 calc GR . . . .
C101 C -0.2530(5) 0.8720(6) 0.9527(2) 0.0765(19) Uani 1 1 d . . . . .
H10J H -0.2299 0.9289 0.9420 0.115 Uiso 1 1 calc GR . . . .
H10K H -0.2740 0.8830 0.9796 0.115 Uiso 1 1 calc GR . . . .
H10L H -0.3063 0.8189 0.9329 0.115 Uiso 1 1 calc GR . . . .
C104 C 0.0309(4) 0.9856(4) 0.8697(2) 0.0641(14) Uani 1 1 d . . . . .
H10M H 0.0776 0.9683 0.8782 0.096 Uiso 1 1 calc GR . . . .
H10N H 0.0638 1.0500 0.8657 0.096 Uiso 1 1 calc GR . . . .
H10O H -0.0083 0.9415 0.8436 0.096 Uiso 1 1 calc GR . . . .
C234 C 1.2014(6) 0.6543(6) 0.5488(3) 0.094(3) Uani 1 1 d . . . . .
H234 H 1.1584 0.6175 0.5217 0.113 Uiso 1 1 calc R . . . .
C236 C 1.2454(6) 0.7530(7) 0.5418(3) 0.111(3) Uani 1 1 d . . . . .
H23D H 1.1982 0.7591 0.5254 0.166 Uiso 1 1 calc GR . . . .
H23E H 1.2995 0.7643 0.5267 0.166 Uiso 1 1 calc GR . . . .
H23F H 1.2670 0.7993 0.5687 0.166 Uiso 1 1 calc GR . . . .
C239 C 0.9617(5) 0.4783(7) 0.6139(4) 0.122(4) Uani 1 1 d . . . . .
H23G H 0.9880 0.5258 0.6405 0.183 Uiso 1 1 calc GR . . . .
H23H H 0.9388 0.4153 0.6188 0.183 Uiso 1 1 calc GR . . . .
H23I H 0.9089 0.4814 0.6004 0.183 Uiso 1 1 calc GR . . . .
C1 C 0.9926(8) 0.4346(4) 0.5416(2) 0.145(5) Uani 1 1 d . . . . .
H1A H 0.9555 0.4574 0.5285 0.217 Uiso 1 1 calc GR . . . .
H1B H 0.9509 0.3692 0.5431 0.217 Uiso 1 1 calc GR . . . .
H1C H 1.0426 0.4370 0.5251 0.217 Uiso 1 1 calc GR . . . .
C2 C 1.2597(10) 0.6083(11) 0.5475(4) 0.209(8) Uani 1 1 d . . . . .
H2A H 1.3166 0.6476 0.5683 0.313 Uiso 1 1 calc GR . . . .
H2B H 1.2782 0.6001 0.5198 0.313 Uiso 1 1 calc GR . . . .
H2C H 1.2232 0.5463 0.5537 0.313 Uiso 1 1 calc GR . . . .


_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
Si10 C108 1.841(3) . ?
Si10 C115 1.868(4) . ?
Si10 C110 1.899(4) . ?
Si10 C112 1.900(4) . ?
Si97 C96 1.841(4) . ?
Si97 C103 1.899(6) . ?
Si97 C98 1.907(5) . ?
Si97 C100 1.871(6) . ?
Si23 C230 1.848(4) . ?
Si23 C237 1.894(5) . ?
Si23 C232 1.910(5) . ?
Si23 C234 1.863(6) . ?
Si21 C218 1.829(4) . ?
Si21 C225 1.856(5) . ?
Si21 C220 1.939(5) . ?
Si21 C222 1.878(5) . ?
C65 C64 1.424(5) . ?
C65 C66 1.437(5) . ?
C65 C79 1.406(4) . ?
C64 C63 1.434(4) . ?
C64 C78 1.406(5) . ?
C66 C13 1.380(4) . ?
C66 C107 1.437(5) . ?
C11 C13 1.410(5) . ?
C11 C63 1.377(5) . ?
C11 C9 1.503(4) . ?
C8 C6 1.373(5) . ?
C8 C10 1.529(4) . ?
C8 C50 1.428(5) . ?
C80 C79 1.382(5) . ?
C80 C81 1.477(4) . ?
C80 C77 1.469(5) . ?
C22 C23 1.379(5) . ?
C22 C10 1.524(4) . ?
C22 C21 1.435(5) . ?
C5 C40 1.373(5) . ?
C5 C7 1.524(4) . ?
C5 C3 1.430(5) . ?
C40 C23 1.474(5) . ?
C40 C39 1.448(5) . ?
C13 C12 1.512(5) . ?
C6 C61 1.479(5) . ?
C6 C4 1.444(5) . ?
C23 C24 1.449(5) . ?
C49 C61 1.372(5) . ?
C49 C7 1.534(4) . ?
C49 C48 1.432(4) . ?
C81 C82 1.365(5) . ?
C81 C92 1.437(5) . ?
C61 C62 1.447(5) . ?
C39 C37 1.396(5) . ?
C39 C25 1.437(5) . ?
C63 C95 1.437(5) . ?
C191 C186 1.420(5) . ?
C191 C190 1.401(5) . ?
C191 C192 1.437(4) . ?
C188 C187 1.384(5) . ?
C188 C189 1.463(5) . ?
C188 C199 1.474(4) . ?
C82 C83 1.434(5) . ?
C82 C85 1.412(5) . ?
C37 C38 1.449(5) . ?
C37 C0AA 1.433(5) . ?
C7 C10 1.598(4) . ?
C7 C9 1.593(4) . ?
C10 C12 1.597(4) . ?
C50 C21 1.451(5) . ?
C50 C47 1.395(5) . ?
C94 C85 1.377(5) . ?
C94 C93 1.439(5) . ?
C94 C90 1.448(5) . ?
C95 C96 1.206(5) . ?
C3 C48 1.441(5) . ?
C3 C0AA 1.403(5) . ?
C38 C27 1.390(5) . ?
C38 C33 1.448(5) . ?
C24 C25 1.451(5) . ?
C24 C41 1.389(5) . ?
C72 C9 1.519(5) . ?
C72 C67 1.398(5) . ?
C72 C71 1.387(5) . ?
C21 C20 1.391(5) . ?
C77 C78 1.378(5) . ?
C77 C76 1.477(5) . ?
C187 C186 1.407(4) . ?
C25 C26 1.397(5) . ?
C83 C84 1.412(5) . ?
C83 C76 1.366(5) . ?
C204 C205 1.436(5) . ?
C204 C203 1.417(4) . ?
C204 C199 1.359(5) . ?
C46 C47 1.440(5) . ?
C46 C45 1.456(5) . ?
C46 C4 1.391(5) . ?
C205 C207 1.411(5) . ?
C205 C206 1.369(5) . ?
C84 C86 1.420(5) . ?
C84 C73 1.381(6) . ?
C12 C67 1.511(4) . ?
C48 C56 1.399(5) . ?
C29 C28 1.392(5) . ?
C29 C31 1.443(5) . ?
C29 C14 1.453(5) . ?
C62 C1AA 1.439(5) . ?
C62 C59 1.398(5) . ?
C67 C68 1.384(5) . ?
C189 C190 1.383(5) . ?
C189 C206 1.476(5) . ?
C47 C43 1.449(5) . ?
C27 C28 1.453(5) . ?
C27 C26 1.452(5) . ?
C107 C108 1.206(5) . ?
C1AA C36 1.393(5) . ?
C1AA C4 1.450(5) . ?
C128 C126 1.363(5) . ?
C128 C130 1.535(5) . ?
C128 C182 1.443(5) . ?
C203 C202 1.377(5) . ?
C203 C208 1.414(5) . ?
C185 C186 1.437(5) . ?
C185 C131 1.379(5) . ?
C185 C217 1.427(5) . ?
C199 C200 1.441(5) . ?
C85 C86 1.408(5) . ?
C86 C89 1.380(5) . ?
C36 C57 1.450(6) . ?
C36 C34 1.456(5) . ?
C126 C166 1.476(5) . ?
C126 C124 1.451(5) . ?
C56 C59 1.439(5) . ?
C56 C55 1.451(5) . ?
C71 C70 1.390(6) . ?
C92 C93 1.395(5) . ?
C28 C119 1.443(6) . ?
C57 C45 1.392(6) . ?
C57 C58 1.446(5) . ?
C131 C133 1.407(5) . ?
C131 C129 1.510(5) . ?
C76 C75 1.437(5) . ?
C133 C192 1.383(5) . ?
C133 C132 1.510(4) . ?
C0AA C35 1.450(5) . ?
C167 C166 1.367(5) . ?
C167 C127 1.530(5) . ?
C167 C161 1.439(5) . ?
C202 C201 1.437(5) . ?
C202 C209 1.450(5) . ?
C26 C120 1.450(5) . ?
C31 C33 1.396(5) . ?
C31 C51 1.452(5) . ?
C45 C44 1.443(6) . ?
C59 C60 1.445(5) . ?
C207 C208 1.412(5) . ?
C207 C214 1.375(5) . ?
C208 C211 1.375(5) . ?
C33 C35 1.445(5) . ?
C211 C210 1.438(6) . ?
C211 C212 1.446(6) . ?
C55 C53 1.449(5) . ?
C55 C35 1.388(5) . ?
C30 C51 1.441(6) . ?
C30 C14 1.441(6) . ?
C30 C32 1.397(5) . ?
C34 C32 1.442(6) . ?
C34 C60 1.389(6) . ?
C130 C142 1.528(4) . ?
C130 C127 1.600(5) . ?
C130 C132 1.601(5) . ?
C201 C200 1.395(5) . ?
C51 C53 1.389(6) . ?
C142 C143 1.373(5) . ?
C142 C141 1.428(6) . ?
C14 C15 1.381(6) . ?
C58 C32 1.445(6) . ?
C58 C52 1.392(6) . ?
C41 C20 1.447(5) . ?
C41 C42 1.453(5) . ?
C119 C120 1.451(5) . ?
C119 C16 1.395(5) . ?
C166 C165 1.449(5) . ?
C229 C192 1.440(5) . ?
C229 C230 1.206(5) . ?
C15 C16 1.443(6) . ?
C15 C52 1.458(5) . ?
C20 C19 1.447(5) . ?
C206 C216 1.435(5) . ?
C127 C125 1.530(5) . ?
C127 C129 1.587(5) . ?
C217 C218 1.202(5) . ?
C125 C123 1.433(5) . ?
C125 C160 1.375(5) . ?
C44 C43 1.453(5) . ?
C44 C54 1.401(5) . ?
C120 C42 1.385(5) . ?
C19 C18 1.448(5) . ?
C19 C43 1.392(5) . ?
C53 C60 1.452(5) . ?
C89 C91 1.445(6) . ?
C89 C88 1.446(6) . ?
C144 C143 1.447(5) . ?
C144 C145 1.441(6) . ?
C144 C172 1.383(6) . ?
C129 C198 1.507(5) . ?
C90 C91 1.381(6) . ?
C143 C160 1.471(6) . ?
C42 C18 1.453(5) . ?
C123 C161 1.448(5) . ?
C123 C121 1.400(5) . ?
C209 C210 1.382(6) . ?
C16 C17 1.456(5) . ?
C141 C182 1.442(5) . ?
C141 C140 1.407(5) . ?
C18 C17 1.393(6) . ?
C73 C74 1.437(6) . ?
C73 C87 1.443(5) . ?
C52 C54 1.444(6) . ?
C216 C215 1.386(5) . ?
C75 C74 1.389(5) . ?
C68 C69 1.399(5) . ?
C198 C193 1.397(6) . ?
C198 C197 1.389(6) . ?
C54 C17 1.444(6) . ?
C161 C162 1.390(6) . ?
C214 C215 1.439(5) . ?
C214 C213 1.442(5) . ?
C182 C173 1.399(6) . ?
C193 C132 1.500(5) . ?
C193 C194 1.393(5) . ?
C160 C159 1.451(5) . ?
C124 C122 1.444(6) . ?
C124 C179 1.400(6) . ?
C145 C159 1.449(6) . ?
C145 C146 1.402(5) . ?
C88 C87 1.382(6) . ?
C212 C213 1.380(6) . ?
C159 C157 1.389(6) . ?
C171 C183 1.390(6) . ?
C171 C172 1.457(6) . ?
C171 C138 1.449(6) . ?
C165 C164 1.395(6) . ?
C165 C122 1.453(6) . ?
C164 C162 1.431(6) . ?
C164 C169 1.452(6) . ?
C146 C183 1.453(6) . ?
C146 C147 1.446(6) . ?
C70 C69 1.381(6) . ?
C162 C163 1.462(6) . ?
C183 C184 1.447(6) . ?
C169 C154 1.382(7) . ?
C169 C168 1.445(7) . ?
C194 C195 1.382(7) . ?
C173 C174 1.453(6) . ?
C173 C179 1.432(6) . ?
C172 C140 1.433(6) . ?
C140 C139 1.449(6) . ?
C154 C156 1.447(7) . ?
C154 C152 1.467(6) . ?
C122 C156 1.395(6) . ?
C184 C136 1.387(7) . ?
C184 C148 1.441(7) . ?
C121 C157 1.438(6) . ?
C121 C155 1.446(6) . ?
C115 C117 1.533(6) . ?
C115 C116 1.533(6) . ?
C136 C135 1.459(6) . ?
C136 C137 1.436(7) . ?
C174 C139 1.392(6) . ?
C174 C175 1.452(7) . ?
C135 C134 1.378(7) . ?
C135 C180 1.450(7) . ?
C157 C158 1.454(6) . ?
C168 C163 1.439(7) . ?
C168 C170 1.402(6) . ?
C156 C177 1.444(6) . ?
C139 C138 1.448(6) . ?
C163 C155 1.390(7) . ?
C138 C137 1.397(6) . ?
C147 C148 1.444(6) . ?
C147 C158 1.391(7) . ?
C179 C176 1.458(6) . ?
C148 C149 1.396(6) . ?
C153 C155 1.451(6) . ?
C153 C151 1.386(7) . ?
C153 C158 1.444(7) . ?
C177 C176 1.394(7) . ?
C177 C178 1.441(7) . ?
C137 C181 1.456(6) . ?
C114 C112 1.518(6) . ?
C175 C176 1.455(6) . ?
C175 C181 1.394(7) . ?
C134 C149 1.444(7) . ?
C134 C150 1.461(6) . ?
C180 C178 1.401(6) . ?
C180 C181 1.436(7) . ?
C149 C151 1.455(7) . ?
C152 C178 1.444(7) . ?
C152 C150 1.381(7) . ?
C151 C170 1.445(7) . ?
C197 C196 1.402(7) . ?
C150 C170 1.440(7) . ?
C110 C111 1.526(6) . ?
C110 C118 1.535(8) . ?
C196 C195 1.372(7) . ?
C112 C113 1.467(7) . ?
C237 C239 1.484(9) . ?
C237 C1 1.513(8) . ?
C225 C227 1.528(7) . ?
C225 C226 1.546(6) . ?
C99 C98 1.443(7) . ?
C221 C220 1.464(8) . ?
C224 C222 1.581(7) . ?
C233 C232 1.529(6) . ?
C220 C228 1.548(7) . ?
C103 C105 1.496(8) . ?
C103 C104 1.529(8) . ?
C222 C223 1.523(7) . ?
C102 C100 1.550(8) . ?
C232 C240 1.399(8) . ?
C98 C106 1.575(7) . ?
C100 C101 1.516(7) . ?
C234 C236 1.483(10) . ?
C234 C2 1.436(9) . ?

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
C108 Si10 C115 109.76(17) . . ?
C108 Si10 C110 105.07(17) . . ?
C108 Si10 C112 110.33(17) . . ?
C115 Si10 C110 113.5(2) . . ?
C115 Si10 C112 105.5(2) . . ?
C110 Si10 C112 112.7(2) . . ?
C96 Si97 C103 108.4(2) . . ?
C96 Si97 C98 105.6(2) . . ?
C96 Si97 C100 107.5(2) . . ?
C103 Si97 C98 111.4(2) . . ?
C100 Si97 C103 111.9(3) . . ?
C100 Si97 C98 111.7(3) . . ?
C230 Si23 C237 109.17(19) . . ?
C230 Si23 C232 103.8(2) . . ?
C230 Si23 C234 108.4(3) . . ?
C237 Si23 C232 104.1(3) . . ?
C234 Si23 C237 113.0(3) . . ?
C234 Si23 C232 117.9(4) . . ?
C218 Si21 C225 108.6(2) . . ?
C218 Si21 C220 106.26(19) . . ?
C218 Si21 C222 104.94(19) . . ?
C225 Si21 C220 108.4(2) . . ?
C225 Si21 C222 112.8(2) . . ?
C222 Si21 C220 115.4(2) . . ?
C64 C65 C66 119.7(3) . . ?
C79 C65 C64 118.6(3) . . ?
C79 C65 C66 121.6(3) . . ?
C65 C64 C63 119.5(3) . . ?
C78 C64 C65 119.1(3) . . ?
C78 C64 C63 121.3(3) . . ?
C65 C66 C107 120.8(3) . . ?
C13 C66 C65 118.8(3) . . ?
C13 C66 C107 120.4(3) . . ?
C13 C11 C9 113.2(3) . . ?
C63 C11 C13 121.3(3) . . ?
C63 C11 C9 125.3(3) . . ?
C6 C8 C10 124.6(3) . . ?
C6 C8 C50 119.4(3) . . ?
C50 C8 C10 110.0(3) . . ?
C79 C80 C81 121.6(3) . . ?
C79 C80 C77 118.1(3) . . ?
C77 C80 C81 120.3(3) . . ?
C80 C79 C65 122.8(3) . . ?
C23 C22 C10 124.2(3) . . ?
C23 C22 C21 118.9(3) . . ?
C21 C22 C10 110.1(3) . . ?
C40 C5 C7 124.0(3) . . ?
C40 C5 C3 119.9(3) . . ?
C3 C5 C7 110.2(3) . . ?
C5 C40 C23 120.0(3) . . ?
C5 C40 C39 119.8(3) . . ?
C39 C40 C23 107.5(3) . . ?
C66 C13 C11 121.4(3) . . ?
C66 C13 C12 125.5(3) . . ?
C11 C13 C12 113.0(3) . . ?
C8 C6 C61 120.0(3) . . ?
C8 C6 C4 120.1(3) . . ?
C4 C6 C61 107.6(3) . . ?
C22 C23 C40 120.5(3) . . ?
C22 C23 C24 120.1(3) . . ?
C24 C23 C40 107.7(3) . . ?
C61 C49 C7 124.5(3) . . ?
C61 C49 C48 119.2(3) . . ?
C48 C49 C7 110.0(3) . . ?
C82 C81 C80 114.9(3) . . ?
C82 C81 C92 114.5(3) . . ?
C92 C81 C80 130.0(3) . . ?
C49 C61 C6 120.2(3) . . ?
C49 C61 C62 120.9(3) . . ?
C62 C61 C6 107.4(3) . . ?
C37 C39 C40 120.3(3) . . ?
C37 C39 C25 120.4(3) . . ?
C25 C39 C40 108.3(3) . . ?
C64 C63 C95 121.1(3) . . ?
C11 C63 C64 119.1(3) . . ?
C11 C63 C95 119.7(3) . . ?
C186 C191 C192 119.8(3) . . ?
C190 C191 C186 118.2(3) . . ?
C190 C191 C192 121.9(3) . . ?
C187 C188 C189 117.9(3) . . ?
C187 C188 C199 121.1(3) . . ?
C189 C188 C199 120.9(3) . . ?
C81 C82 C83 124.0(3) . . ?
C81 C82 C85 123.2(3) . . ?
C85 C82 C83 107.4(3) . . ?
C39 C37 C38 119.9(3) . . ?
C39 C37 C0AA 119.9(3) . . ?
C0AA C37 C38 107.9(3) . . ?
C5 C7 C49 99.9(3) . . ?
C5 C7 C10 114.9(3) . . ?
C5 C7 C9 109.5(2) . . ?
C49 C7 C10 114.2(2) . . ?
C49 C7 C9 109.6(3) . . ?
C9 C7 C10 108.4(2) . . ?
C8 C10 C7 114.3(3) . . ?
C8 C10 C12 109.1(2) . . ?
C22 C10 C8 100.3(2) . . ?
C22 C10 C7 114.1(2) . . ?
C22 C10 C12 110.9(3) . . ?
C12 C10 C7 108.0(2) . . ?
C8 C50 C21 108.3(3) . . ?
C47 C50 C8 121.3(3) . . ?
C47 C50 C21 120.1(3) . . ?
C85 C94 C93 114.6(3) . . ?
C85 C94 C90 114.1(3) . . ?
C93 C94 C90 129.9(3) . . ?
C96 C95 C63 175.0(4) . . ?
C5 C3 C48 108.5(3) . . ?
C0AA C3 C5 121.1(3) . . ?
C0AA C3 C48 120.0(3) . . ?
C27 C38 C37 119.9(3) . . ?
C27 C38 C33 119.9(3) . . ?
C33 C38 C37 107.9(3) . . ?
C23 C24 C25 107.7(3) . . ?
C41 C24 C23 120.8(3) . . ?
C41 C24 C25 120.3(3) . . ?
C67 C72 C9 113.5(3) . . ?
C71 C72 C9 126.1(3) . . ?
C71 C72 C67 120.3(3) . . ?
C22 C21 C50 108.0(3) . . ?
C20 C21 C22 121.9(3) . . ?
C20 C21 C50 119.5(3) . . ?
C80 C77 C76 120.1(3) . . ?
C78 C77 C80 118.7(3) . . ?
C78 C77 C76 121.1(3) . . ?
C188 C187 C186 122.1(3) . . ?
C39 C25 C24 108.9(3) . . ?
C26 C25 C39 120.0(3) . . ?
C26 C25 C24 119.7(3) . . ?
C84 C83 C82 108.1(3) . . ?
C76 C83 C82 123.8(3) . . ?
C76 C83 C84 123.0(3) . . ?
C203 C204 C205 107.5(3) . . ?
C199 C204 C205 123.7(3) . . ?
C199 C204 C203 122.9(3) . . ?
C47 C46 C45 108.0(3) . . ?
C4 C46 C47 119.0(3) . . ?
C4 C46 C45 120.4(3) . . ?
C77 C78 C64 122.4(3) . . ?
C11 C9 C7 104.9(2) . . ?
C11 C9 C72 109.2(3) . . ?
C72 C9 C7 107.4(3) . . ?
C207 C205 C204 107.9(3) . . ?
C206 C205 C204 123.7(3) . . ?
C206 C205 C207 122.9(3) . . ?
C83 C84 C86 107.7(3) . . ?
C73 C84 C83 122.9(3) . . ?
C73 C84 C86 123.6(3) . . ?
C13 C12 C10 105.8(3) . . ?
C67 C12 C13 108.9(3) . . ?
C67 C12 C10 107.3(2) . . ?
C49 C48 C3 108.2(3) . . ?
C56 C48 C49 121.0(3) . . ?
C56 C48 C3 120.3(3) . . ?
C28 C29 C31 120.3(3) . . ?
C28 C29 C14 119.7(3) . . ?
C31 C29 C14 108.2(3) . . ?
C1AA C62 C61 108.3(3) . . ?
C59 C62 C61 119.9(3) . . ?
C59 C62 C1AA 119.9(3) . . ?
C72 C67 C12 113.0(3) . . ?
C68 C67 C72 120.7(3) . . ?
C68 C67 C12 126.2(3) . . ?
C188 C189 C206 119.5(3) . . ?
C190 C189 C188 119.0(3) . . ?
C190 C189 C206 121.4(3) . . ?
C50 C47 C46 119.4(3) . . ?
C50 C47 C43 119.9(3) . . ?
C46 C47 C43 108.4(3) . . ?
C38 C27 C28 120.3(3) . . ?
C38 C27 C26 120.1(3) . . ?
C26 C27 C28 107.9(3) . . ?
C108 C107 C66 177.6(4) . . ?
C62 C1AA C4 108.7(3) . . ?
C36 C1AA C62 120.6(3) . . ?
C36 C1AA C4 119.9(3) . . ?
C126 C128 C130 124.7(3) . . ?
C126 C128 C182 119.6(3) . . ?
C182 C128 C130 109.8(3) . . ?
C202 C203 C204 122.8(3) . . ?
C202 C203 C208 123.1(3) . . ?
C208 C203 C204 107.9(3) . . ?
C131 C185 C186 118.5(3) . . ?
C131 C185 C217 121.0(3) . . ?
C217 C185 C186 120.5(3) . . ?
C204 C199 C188 115.0(3) . . ?
C204 C199 C200 114.9(3) . . ?
C200 C199 C188 129.4(3) . . ?
C94 C85 C82 122.8(3) . . ?
C94 C85 C86 123.3(3) . . ?
C86 C85 C82 108.3(3) . . ?
C85 C86 C84 108.5(3) . . ?
C89 C86 C84 122.3(4) . . ?
C89 C86 C85 123.4(3) . . ?
C1AA C36 C57 120.5(3) . . ?
C1AA C36 C34 119.3(3) . . ?
C57 C36 C34 108.0(3) . . ?
C128 C126 C166 120.3(3) . . ?
C128 C126 C124 120.3(3) . . ?
C124 C126 C166 107.1(3) . . ?
C48 C56 C59 119.7(3) . . ?
C48 C56 C55 119.5(3) . . ?
C59 C56 C55 108.0(3) . . ?
C72 C71 C70 118.9(4) . . ?
C93 C92 C81 122.2(3) . . ?
C29 C28 C27 119.5(3) . . ?
C29 C28 C119 120.1(3) . . ?
C119 C28 C27 108.0(3) . . ?
C45 C57 C36 119.7(3) . . ?
C45 C57 C58 120.0(4) . . ?
C58 C57 C36 107.8(3) . . ?
C191 C186 C185 119.9(3) . . ?
C187 C186 C191 119.8(3) . . ?
C187 C186 C185 120.3(3) . . ?
C185 C131 C133 121.7(3) . . ?
C185 C131 C129 124.9(3) . . ?
C133 C131 C129 113.4(3) . . ?
C83 C76 C77 114.8(3) . . ?
C83 C76 C75 114.8(3) . . ?
C75 C76 C77 129.5(3) . . ?
C131 C133 C132 112.8(3) . . ?
C192 C133 C131 121.4(3) . . ?
C192 C133 C132 125.7(3) . . ?
C37 C0AA C35 108.5(3) . . ?
C3 C0AA C37 118.9(3) . . ?
C3 C0AA C35 119.8(3) . . ?
C189 C190 C191 122.6(3) . . ?
C166 C167 C127 124.4(3) . . ?
C166 C167 C161 119.6(3) . . ?
C161 C167 C127 110.0(3) . . ?
C107 C108 Si10 172.5(3) . . ?
C203 C202 C201 114.7(3) . . ?
C203 C202 C209 114.3(3) . . ?
C201 C202 C209 129.5(3) . . ?
C92 C93 C94 121.2(3) . . ?
C25 C26 C27 119.8(3) . . ?
C25 C26 C120 120.0(3) . . ?
C120 C26 C27 108.0(3) . . ?
C29 C31 C51 107.8(3) . . ?
C33 C31 C29 120.1(3) . . ?
C33 C31 C51 120.1(3) . . ?
C57 C45 C46 119.8(3) . . ?
C57 C45 C44 120.1(3) . . ?
C44 C45 C46 107.8(3) . . ?
C62 C59 C56 119.3(3) . . ?
C62 C59 C60 120.1(3) . . ?
C56 C59 C60 108.5(3) . . ?
C6 C4 C1AA 108.0(3) . . ?
C46 C4 C6 120.8(3) . . ?
C46 C4 C1AA 119.8(3) . . ?
C205 C207 C208 108.1(3) . . ?
C214 C207 C205 122.9(3) . . ?
C214 C207 C208 123.0(3) . . ?
C207 C208 C203 108.6(3) . . ?
C211 C208 C203 122.9(3) . . ?
C211 C208 C207 122.7(4) . . ?
C31 C33 C38 119.9(3) . . ?
C31 C33 C35 119.6(3) . . ?
C35 C33 C38 108.0(3) . . ?
C208 C211 C210 114.6(4) . . ?
C208 C211 C212 114.5(3) . . ?
C210 C211 C212 129.6(3) . . ?
C53 C55 C56 107.8(3) . . ?
C35 C55 C56 120.5(3) . . ?
C35 C55 C53 119.8(3) . . ?
C14 C30 C51 108.7(3) . . ?
C32 C30 C51 119.6(4) . . ?
C32 C30 C14 119.7(4) . . ?
C32 C34 C36 107.6(3) . . ?
C60 C34 C36 120.3(3) . . ?
C60 C34 C32 120.3(3) . . ?
C128 C130 C127 113.7(3) . . ?
C128 C130 C132 110.4(3) . . ?
C142 C130 C128 99.9(3) . . ?
C142 C130 C127 114.9(3) . . ?
C142 C130 C132 109.5(3) . . ?
C127 C130 C132 108.1(3) . . ?
C200 C201 C202 121.3(3) . . ?
C201 C200 C199 121.8(3) . . ?
C30 C51 C31 107.8(3) . . ?
C53 C51 C31 119.7(3) . . ?
C53 C51 C30 120.6(3) . . ?
C143 C142 C130 123.6(3) . . ?
C143 C142 C141 119.5(3) . . ?
C141 C142 C130 110.5(3) . . ?
C30 C14 C29 107.5(3) . . ?
C15 C14 C29 120.0(4) . . ?
C15 C14 C30 120.9(4) . . ?
C32 C58 C57 108.1(3) . . ?
C52 C58 C57 119.9(4) . . ?
C52 C58 C32 119.9(3) . . ?
C24 C41 C20 119.1(3) . . ?
C24 C41 C42 119.9(3) . . ?
C20 C41 C42 108.1(3) . . ?
C28 C119 C120 108.4(3) . . ?
C16 C119 C28 120.0(4) . . ?
C16 C119 C120 119.3(4) . . ?
C167 C166 C126 120.2(3) . . ?
C167 C166 C165 119.9(3) . . ?
C165 C166 C126 108.0(3) . . ?
C230 C229 C192 173.1(4) . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 C52 119.4(4) . . ?
C16 C15 C52 107.9(3) . . ?
C95 C96 Si97 169.5(3) . . ?
C21 C20 C41 119.1(3) . . ?
C21 C20 C19 120.6(3) . . ?
C41 C20 C19 107.8(3) . . ?
C30 C32 C34 120.0(4) . . ?
C30 C32 C58 120.0(4) . . ?
C34 C32 C58 108.5(3) . . ?
C205 C206 C189 115.0(3) . . ?
C205 C206 C216 114.9(3) . . ?
C216 C206 C189 128.8(3) . . ?
C167 C127 C130 114.4(3) . . ?
C167 C127 C125 100.1(3) . . ?
C167 C127 C129 109.4(3) . . ?
C125 C127 C130 114.1(3) . . ?
C125 C127 C129 110.4(3) . . ?
C129 C127 C130 108.2(3) . . ?
C218 C217 C185 178.8(4) . . ?
C123 C125 C127 110.1(3) . . ?
C160 C125 C127 124.0(3) . . ?
C160 C125 C123 119.6(3) . . ?
C45 C44 C43 108.2(3) . . ?
C54 C44 C45 120.0(4) . . ?
C54 C44 C43 119.9(3) . . ?
C26 C120 C119 107.8(3) . . ?
C42 C120 C26 120.1(3) . . ?
C42 C120 C119 120.5(3) . . ?
C20 C19 C18 108.5(3) . . ?
C43 C19 C20 119.7(3) . . ?
C43 C19 C18 119.9(4) . . ?
C55 C53 C60 108.0(3) . . ?
C51 C53 C55 120.2(3) . . ?
C51 C53 C60 119.7(3) . . ?
C86 C89 C91 113.7(4) . . ?
C86 C89 C88 114.3(4) . . ?
C91 C89 C88 130.7(3) . . ?
C145 C144 C143 108.3(4) . . ?
C172 C144 C143 120.4(4) . . ?
C172 C144 C145 120.3(4) . . ?
C131 C129 C127 105.8(3) . . ?
C198 C129 C131 108.9(3) . . ?
C198 C129 C127 107.0(3) . . ?
C91 C90 C94 121.8(3) . . ?
C142 C143 C144 120.2(4) . . ?
C142 C143 C160 120.6(3) . . ?
C144 C143 C160 107.5(3) . . ?
C120 C42 C41 120.1(3) . . ?
C120 C42 C18 120.2(4) . . ?
C18 C42 C41 107.8(3) . . ?
C125 C123 C161 108.4(3) . . ?
C121 C123 C125 121.2(4) . . ?
C121 C123 C161 119.6(4) . . ?
C210 C209 C202 121.7(3) . . ?
C119 C16 C15 119.8(4) . . ?
C119 C16 C17 120.4(4) . . ?
C15 C16 C17 108.2(3) . . ?
C142 C141 C182 108.5(3) . . ?
C140 C141 C142 121.0(4) . . ?
C140 C141 C182 119.9(4) . . ?
C19 C18 C42 107.7(3) . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 C42 119.9(3) . . ?
C47 C43 C44 107.6(3) . . ?
C19 C43 C47 120.1(3) . . ?
C19 C43 C44 120.1(3) . . ?
C84 C73 C74 114.7(3) . . ?
C84 C73 C87 113.9(4) . . ?
C74 C73 C87 130.1(4) . . ?
C58 C52 C15 120.0(4) . . ?
C58 C52 C54 120.3(4) . . ?
C54 C52 C15 107.8(3) . . ?
C33 C35 C0AA 107.6(3) . . ?
C55 C35 C0AA 120.0(3) . . ?
C55 C35 C33 120.5(3) . . ?
C215 C216 C206 122.2(3) . . ?
C74 C75 C76 122.4(4) . . ?
C67 C68 C69 118.6(4) . . ?
C193 C198 C129 113.3(3) . . ?
C197 C198 C129 125.7(4) . . ?
C197 C198 C193 121.0(4) . . ?
C44 C54 C52 119.6(4) . . ?
C44 C54 C17 119.6(4) . . ?
C52 C54 C17 108.5(3) . . ?
C167 C161 C123 108.0(3) . . ?
C162 C161 C167 120.8(4) . . ?
C162 C161 C123 120.6(3) . . ?
C191 C192 C229 122.5(3) . . ?
C133 C192 C191 118.6(3) . . ?
C133 C192 C229 118.9(3) . . ?
C209 C210 C211 122.2(3) . . ?
C90 C91 C89 122.6(3) . . ?
C59 C60 C53 107.7(3) . . ?
C34 C60 C59 119.9(3) . . ?
C34 C60 C53 119.7(3) . . ?
C207 C214 C215 114.7(3) . . ?
C207 C214 C213 114.5(4) . . ?
C215 C214 C213 129.4(4) . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 C54 120.5(3) . . ?
C54 C17 C16 107.6(3) . . ?
C141 C182 C128 108.1(3) . . ?
C173 C182 C128 120.7(3) . . ?
C173 C182 C141 120.4(3) . . ?
C198 C193 C132 113.6(3) . . ?
C194 C193 C198 120.1(4) . . ?
C194 C193 C132 126.2(4) . . ?
C133 C132 C130 105.1(3) . . ?
C193 C132 C133 109.4(3) . . ?
C193 C132 C130 107.1(3) . . ?
C125 C160 C143 120.5(3) . . ?
C125 C160 C159 119.7(4) . . ?
C159 C160 C143 107.8(3) . . ?
C122 C124 C126 108.6(3) . . ?
C179 C124 C126 120.5(3) . . ?
C179 C124 C122 119.5(4) . . ?
C144 C145 C159 108.7(3) . . ?
C146 C145 C144 120.7(4) . . ?
C146 C145 C159 119.3(4) . . ?
C87 C88 C89 122.4(3) . . ?
C213 C212 C211 121.9(3) . . ?
C216 C215 C214 121.5(4) . . ?
C145 C159 C160 107.7(4) . . ?
C157 C159 C160 120.8(4) . . ?
C157 C159 C145 120.5(4) . . ?
C183 C171 C172 119.8(4) . . ?
C183 C171 C138 120.0(4) . . ?
C138 C171 C172 107.9(4) . . ?
C166 C165 C122 107.8(3) . . ?
C164 C165 C166 120.7(4) . . ?
C164 C165 C122 120.1(4) . . ?
C165 C164 C162 118.9(3) . . ?
C165 C164 C169 120.3(4) . . ?
C162 C164 C169 108.1(4) . . ?
C217 C218 Si21 176.1(4) . . ?
C145 C146 C183 118.7(4) . . ?
C145 C146 C147 120.4(4) . . ?
C147 C146 C183 108.7(4) . . ?
C69 C70 C71 120.8(3) . . ?
C161 C162 C164 120.0(4) . . ?
C161 C162 C163 119.4(4) . . ?
C164 C162 C163 108.2(4) . . ?
C171 C183 C146 120.6(4) . . ?
C171 C183 C184 120.4(4) . . ?
C184 C183 C146 107.1(4) . . ?
C229 C230 Si23 166.0(3) . . ?
C154 C169 C164 119.3(4) . . ?
C154 C169 C168 121.0(4) . . ?
C168 C169 C164 107.8(4) . . ?
C195 C194 C193 118.8(4) . . ?
C75 C74 C73 121.3(4) . . ?
C182 C173 C174 119.8(4) . . ?
C182 C173 C179 119.9(4) . . ?
C179 C173 C174 108.2(4) . . ?
C144 C172 C171 119.8(4) . . ?
C144 C172 C140 119.9(3) . . ?
C140 C172 C171 107.6(4) . . ?
C141 C140 C172 118.9(4) . . ?
C141 C140 C139 119.5(4) . . ?
C172 C140 C139 108.9(4) . . ?
C169 C154 C156 120.9(4) . . ?
C169 C154 C152 119.4(4) . . ?
C156 C154 C152 107.5(4) . . ?
C212 C213 C214 121.8(4) . . ?
C124 C122 C165 108.5(3) . . ?
C156 C122 C124 121.1(4) . . ?
C156 C122 C165 119.3(4) . . ?
C136 C184 C183 119.5(4) . . ?
C136 C184 C148 120.5(4) . . ?
C148 C184 C183 108.4(4) . . ?
C88 C87 C73 122.0(4) . . ?
C123 C121 C157 119.2(4) . . ?
C123 C121 C155 120.2(4) . . ?
C157 C121 C155 108.5(4) . . ?
C117 C115 Si10 112.6(3) . . ?
C116 C115 Si10 114.9(3) . . ?
C116 C115 C117 109.5(4) . . ?
C70 C69 C68 120.6(4) . . ?
C184 C136 C135 119.0(4) . . ?
C184 C136 C137 120.4(4) . . ?
C137 C136 C135 108.3(4) . . ?
C139 C174 C173 119.8(4) . . ?
C139 C174 C175 120.3(4) . . ?
C175 C174 C173 108.0(4) . . ?
C134 C135 C136 120.6(4) . . ?
C134 C135 C180 120.8(4) . . ?
C180 C135 C136 107.3(4) . . ?
C159 C157 C121 119.4(4) . . ?
C159 C157 C158 119.9(4) . . ?
C121 C157 C158 108.0(4) . . ?
C163 C168 C169 108.5(4) . . ?
C170 C168 C169 119.5(5) . . ?
C170 C168 C163 119.7(4) . . ?
C122 C156 C154 120.1(4) . . ?
C122 C156 C177 119.4(4) . . ?
C177 C156 C154 108.2(4) . . ?
C174 C139 C140 120.6(4) . . ?
C174 C139 C138 120.0(4) . . ?
C138 C139 C140 107.6(4) . . ?
C168 C163 C162 107.4(4) . . ?
C155 C163 C162 120.1(4) . . ?
C155 C163 C168 120.7(4) . . ?
C139 C138 C171 108.0(4) . . ?
C137 C138 C171 119.3(4) . . ?
C137 C138 C139 120.1(4) . . ?
C148 C147 C146 107.4(4) . . ?
C158 C147 C146 119.9(4) . . ?
C158 C147 C148 121.0(4) . . ?
C124 C179 C173 119.0(4) . . ?
C124 C179 C176 119.7(4) . . ?
C173 C179 C176 108.5(4) . . ?
C184 C148 C147 108.5(4) . . ?
C149 C148 C184 120.2(4) . . ?
C149 C148 C147 119.1(4) . . ?
C151 C153 C155 119.5(4) . . ?
C151 C153 C158 120.2(4) . . ?
C158 C153 C155 108.2(4) . . ?
C176 C177 C156 120.3(4) . . ?
C176 C177 C178 119.9(4) . . ?
C178 C177 C156 108.3(4) . . ?
C136 C137 C181 107.9(4) . . ?
C138 C137 C136 120.4(4) . . ?
C138 C137 C181 119.7(4) . . ?
C121 C155 C153 107.6(4) . . ?
C163 C155 C121 120.0(4) . . ?
C163 C155 C153 119.8(4) . . ?
C174 C175 C176 107.8(4) . . ?
C181 C175 C174 119.8(4) . . ?
C181 C175 C176 119.6(4) . . ?
C135 C134 C149 120.3(4) . . ?
C135 C134 C150 119.8(5) . . ?
C149 C134 C150 107.8(4) . . ?
C177 C176 C179 120.1(4) . . ?
C177 C176 C175 120.0(4) . . ?
C175 C176 C179 107.5(4) . . ?
C178 C180 C135 119.4(5) . . ?
C178 C180 C181 120.0(4) . . ?
C181 C180 C135 108.5(4) . . ?
C148 C149 C134 119.4(5) . . ?
C148 C149 C151 120.1(4) . . ?
C134 C149 C151 108.5(4) . . ?
C178 C152 C154 107.5(4) . . ?
C150 C152 C154 119.3(5) . . ?
C150 C152 C178 120.9(4) . . ?
C153 C151 C149 120.0(4) . . ?
C153 C151 C170 120.9(4) . . ?
C170 C151 C149 106.9(4) . . ?
C198 C197 C196 117.7(5) . . ?
C177 C178 C152 108.4(4) . . ?
C180 C178 C177 120.1(5) . . ?
C180 C178 C152 119.6(5) . . ?
C152 C150 C134 119.5(5) . . ?
C152 C150 C170 121.3(4) . . ?
C170 C150 C134 107.2(4) . . ?
C147 C158 C157 120.1(4) . . ?
C147 C158 C153 119.6(4) . . ?
C153 C158 C157 107.8(4) . . ?
C111 C110 Si10 112.7(3) . . ?
C111 C110 C118 108.4(4) . . ?
C118 C110 Si10 111.5(4) . . ?
C195 C196 C197 121.3(4) . . ?
C114 C112 Si10 112.1(3) . . ?
C113 C112 Si10 116.7(3) . . ?
C113 C112 C114 113.2(4) . . ?
C168 C170 C151 119.4(4) . . ?
C168 C170 C150 119.4(5) . . ?
C150 C170 C151 109.4(4) . . ?
C196 C195 C194 121.1(4) . . ?
C175 C181 C137 120.1(4) . . ?
C175 C181 C180 120.3(4) . . ?
C180 C181 C137 108.0(4) . . ?
C239 C237 Si23 112.5(5) . . ?
C239 C237 C1 109.4(7) . . ?
C1 C237 Si23 111.7(4) . . ?
C227 C225 Si21 114.1(3) . . ?
C227 C225 C226 109.7(4) . . ?
C226 C225 Si21 111.4(3) . . ?
C221 C220 Si21 116.2(4) . . ?
C221 C220 C228 110.1(4) . . ?
C228 C220 Si21 111.6(3) . . ?
C105 C103 Si97 111.9(4) . . ?
C105 C103 C104 109.4(5) . . ?
C104 C103 Si97 110.9(4) . . ?
C224 C222 Si21 107.9(3) . . ?
C223 C222 Si21 113.7(3) . . ?
C223 C222 C224 108.3(4) . . ?
C233 C232 Si23 112.2(4) . . ?
C240 C232 Si23 117.5(4) . . ?
C240 C232 C233 114.6(5) . . ?
C99 C98 Si97 117.1(4) . . ?
C99 C98 C106 110.0(5) . . ?
C106 C98 Si97 108.2(4) . . ?
C102 C100 Si97 111.2(4) . . ?
C101 C100 Si97 114.3(4) . . ?
C101 C100 C102 111.5(5) . . ?
C236 C234 Si23 114.1(5) . . ?
C2 C234 Si23 118.9(6) . . ?
C2 C234 C236 118.4(7) . . ?

_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 1.557
_oxdiff_exptl_absorpt_empirical_full_min 0.490
