# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_sh3618
_database_code_depnum_ccdc_archive 'CCDC 1877378'
loop_
_audit_author_name
_audit_author_address
'Volker Huch'
;Uni des Saarlandes
Germany
;
_audit_update_record             
;
2018-11-06 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C87 H139 Li O3 Si6'
_chemical_formula_sum            'C87 H139 Li O3 Si6'
_chemical_formula_weight         1408.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.2918(16)
_cell_length_b                   16.4145(18)
_cell_length_c                   21.516(3)
_cell_angle_alpha                109.652(5)
_cell_angle_beta                 104.243(4)
_cell_angle_gamma                99.970(4)
_cell_volume                     4422.6(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    175(2)
_cell_measurement_reflns_used    5690
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      27.05

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.696
_exptl_crystal_size_mid          0.647
_exptl_crystal_size_min          0.466
_exptl_absorpt_coefficient_mu    0.138
_shelx_estimated_absorpt_T_min   0.910
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6196
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS 2014/4'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      175(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69055
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.362
_diffrn_reflns_theta_max         27.284
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19545
_reflns_number_gt                13868
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0854P)²+3.8757P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19545
_refine_ls_number_parameters     1006
_refine_ls_number_restraints     411
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1885
_refine_ls_wR_factor_gt          0.1581
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.33629(5) 0.66576(4) 0.19179(3) 0.02593(15) Uani 1 1 d . . . . .
Si2 Si 0.48336(5) 0.78052(5) 0.21884(4) 0.02871(16) Uani 1 1 d . . . . .
Si3 Si 0.43633(5) 0.77278(4) 0.31825(3) 0.02662(15) Uani 1 1 d . . . . .
Si4 Si 0.39741(5) 0.61616(4) 0.28033(3) 0.02514(15) Uani 1 1 d . . . . .
Si5 Si 0.24063(5) 0.59634(4) 0.29938(3) 0.02453(14) Uani 1 1 d . . . . .
Si6 Si 0.25877(5) 0.72646(4) 0.27296(3) 0.02401(14) Uani 1 1 d . . . . .
C1 C 0.47974(18) 0.53561(16) 0.27135(13) 0.0291(5) Uani 1 1 d . . . . .
C2 C 0.4492(2) 0.45329(17) 0.21246(14) 0.0348(6) Uani 1 1 d . . . . .
C3 C 0.5105(2) 0.39463(19) 0.20804(17) 0.0442(7) Uani 1 1 d . . . . .
H3 H 0.4897 0.3395 0.1682 0.053 Uiso 1 1 calc R U . . .
C4 C 0.6004(2) 0.4152(2) 0.26026(18) 0.0485(7) Uani 1 1 d . . . . .
C5 C 0.6302(2) 0.4951(2) 0.31713(17) 0.0465(7) Uani 1 1 d . . . . .
H5 H 0.6923 0.5097 0.3528 0.056 Uiso 1 1 calc R U . . .
C6 C 0.57242(19) 0.55565(18) 0.32438(14) 0.0352(6) Uani 1 1 d . . . . .
C7 C 0.3527(2) 0.42619(19) 0.15204(15) 0.0401(6) Uani 1 1 d . . . . .
H7 H 0.3086 0.4630 0.1695 0.048 Uiso 1 1 calc R U . . .
C8 C 0.3750(3) 0.4492(3) 0.09326(16) 0.0564(9) Uani 1 1 d . . . . .
H8A H 0.4084 0.5138 0.1111 0.085 Uiso 1 1 calc R U . . .
H8B H 0.3119 0.4338 0.0555 0.085 Uiso 1 1 calc R U . . .
H8C H 0.4190 0.4147 0.0754 0.085 Uiso 1 1 calc R U . . .
C9 C 0.2940(3) 0.3271(2) 0.1242(2) 0.0636(10) Uani 1 1 d . . . . .
H9A H 0.3306 0.2893 0.0999 0.095 Uiso 1 1 calc R U . . .
H9B H 0.2275 0.3167 0.0917 0.095 Uiso 1 1 calc R U . . .
H9C H 0.2864 0.3117 0.1633 0.095 Uiso 1 1 calc R U . . .
C10 C 0.6634(3) 0.3478(2) 0.2564(2) 0.0649(10) Uani 1 1 d . . . . .
H10 H 0.7300 0.3804 0.2941 0.078 Uiso 1 1 calc R U . . .
C11 C 0.6125(4) 0.2718(3) 0.2741(2) 0.0803(13) Uani 1 1 d . . . . .
H11A H 0.5459 0.2394 0.2390 0.120 Uiso 1 1 calc R U . . .
H11B H 0.6054 0.2978 0.3203 0.120 Uiso 1 1 calc R U . . .
H11C H 0.6537 0.2299 0.2742 0.120 Uiso 1 1 calc R U . . .
C12 C 0.6838(3) 0.3118(3) 0.1895(3) 0.0830(13) Uani 1 1 d . . . . .
H12A H 0.6205 0.2750 0.1518 0.125 Uiso 1 1 calc R U . . .
H12B H 0.7299 0.2746 0.1932 0.125 Uiso 1 1 calc R U . . .
H12C H 0.7143 0.3620 0.1793 0.125 Uiso 1 1 calc R U . . .
C13 C 0.6120(2) 0.64239(19) 0.39013(14) 0.0387(6) Uani 1 1 d . . . . .
H13 H 0.5529 0.6641 0.3978 0.046 Uiso 1 1 calc R U . . .
C14 C 0.6821(3) 0.7157(2) 0.38080(19) 0.0560(8) Uani 1 1 d . . . . .
H14A H 0.7414 0.6968 0.3740 0.084 Uiso 1 1 calc R U . . .
H14B H 0.7031 0.7719 0.4225 0.084 Uiso 1 1 calc R U . . .
H14C H 0.6466 0.7255 0.3399 0.084 Uiso 1 1 calc R U . . .
C15 C 0.6655(3) 0.6301(3) 0.45557(18) 0.0614(9) Uani 1 1 d . . . . .
H15A H 0.6248 0.5771 0.4577 0.092 Uiso 1 1 calc R U . . .
H15B H 0.6748 0.6837 0.4970 0.092 Uiso 1 1 calc R U . . .
H15C H 0.7312 0.6215 0.4541 0.092 Uiso 1 1 calc R U . . .
C16 C 0.19296(16) 0.81947(15) 0.28754(13) 0.0256(5) Uani 1 1 d . . . . .
C17 C 0.13246(18) 0.83500(17) 0.23284(14) 0.0315(5) Uani 1 1 d . . . . .
C18 C 0.1009(2) 0.91352(18) 0.24699(15) 0.0378(6) Uani 1 1 d . . . . .
H18 H 0.0610 0.9232 0.2092 0.045 Uiso 1 1 calc R U . . .
C19 C 0.1260(2) 0.97736(18) 0.31416(16) 0.0390(6) Uani 1 1 d . . . . .
C20 C 0.1800(2) 0.95929(17) 0.36788(15) 0.0362(6) Uani 1 1 d . . . . .
H20 H 0.1948 1.0008 0.4145 0.043 Uiso 1 1 calc R U . . .
C21 C 0.21396(17) 0.88233(16) 0.35670(13) 0.0289(5) Uani 1 1 d . . . . .
C22 C 0.0987(2) 0.76944(19) 0.15700(14) 0.0382(6) Uani 1 1 d . . . . .
H22 H 0.1196 0.7140 0.1560 0.046 Uiso 1 1 calc R U . . .
C23 C 0.1488(3) 0.8075(3) 0.11434(18) 0.0629(10) Uani 1 1 d . . . . .
H23A H 0.1301 0.8623 0.1147 0.094 Uiso 1 1 calc R U . . .
H23B H 0.1267 0.7629 0.0661 0.094 Uiso 1 1 calc R U . . .
H23C H 0.2220 0.8220 0.1346 0.094 Uiso 1 1 calc R U . . .
C24 C -0.0160(2) 0.7414(2) 0.12397(18) 0.0566(8) Uani 1 1 d . . . . .
H24A H -0.0472 0.7180 0.1526 0.085 Uiso 1 1 calc R U . . .
H24B H -0.0359 0.6945 0.0768 0.085 Uiso 1 1 calc R U . . .
H24C H -0.0382 0.7938 0.1214 0.085 Uiso 1 1 calc R U . . .
C25 C 0.0959(3) 1.0645(2) 0.32704(19) 0.0592(9) Uani 1 1 d D U . . .
H25A H 0.0213 1.0516 0.3078 0.071 Uiso 0.671(9) 1 calc R U P A 1
H25B H 0.1640 1.1052 0.3382 0.071 Uiso 0.329(9) 1 calc R U P A 2
C26A C 0.1342(10) 1.1301(7) 0.3990(4) 0.127(4) Uani 0.671(9) 1 d D U P A 1
H26A H 0.0972 1.1756 0.4042 0.191 Uiso 0.671(9) 1 calc R U P A 1
H26B H 0.2058 1.1594 0.4111 0.191 Uiso 0.671(9) 1 calc R U P A 1
H26C H 0.1255 1.0996 0.4301 0.191 Uiso 0.671(9) 1 calc R U P A 1
C27A C 0.1465(8) 1.1184(5) 0.2958(5) 0.111(3) Uani 0.671(9) 1 d D U P A 1
H27A H 0.1125 1.1643 0.2919 0.167 Uiso 0.671(9) 1 calc R U P A 1
H27B H 0.1437 1.0789 0.2492 0.167 Uiso 0.671(9) 1 calc R U P A 1
H27C H 0.2168 1.1478 0.3255 0.167 Uiso 0.671(9) 1 calc R U P A 1
C26B C 0.0825(15) 1.1068(13) 0.3945(6) 0.085(4) Uani 0.329(9) 1 d D U P A 2
H26D H 0.0697 1.1649 0.3992 0.128 Uiso 0.329(9) 1 calc R U P A 2
H26E H 0.1436 1.1162 0.4321 0.128 Uiso 0.329(9) 1 calc R U P A 2
H26F H 0.0253 1.0675 0.3976 0.128 Uiso 0.329(9) 1 calc R U P A 2
C27B C 0.0442(17) 1.0832(12) 0.2691(7) 0.119(4) Uani 0.329(9) 1 d D U P A 2
H27D H -0.0207 1.0374 0.2428 0.178 Uiso 0.329(9) 1 calc R U P A 2
H27E H 0.0850 1.0822 0.2385 0.178 Uiso 0.329(9) 1 calc R U P A 2
H27F H 0.0331 1.1428 0.2867 0.178 Uiso 0.329(9) 1 calc R U P A 2
C28 C 0.27336(19) 0.87079(17) 0.42038(13) 0.0328(5) Uani 1 1 d . . . . .
H28 H 0.2890 0.8117 0.4040 0.039 Uiso 1 1 calc R U . . .
C29 C 0.2133(2) 0.8686(2) 0.46991(15) 0.0447(7) Uani 1 1 d . . . . .
H29A H 0.1976 0.9262 0.4873 0.067 Uiso 1 1 calc R U . . .
H29B H 0.2531 0.8586 0.5094 0.067 Uiso 1 1 calc R U . . .
H29C H 0.1506 0.8197 0.4448 0.067 Uiso 1 1 calc R U . . .
C30 C 0.3733(2) 0.9449(2) 0.45912(16) 0.0471(7) Uani 1 1 d . . . . .
H30A H 0.4126 0.9431 0.4275 0.071 Uiso 1 1 calc R U . . .
H30B H 0.4111 0.9351 0.4993 0.071 Uiso 1 1 calc R U . . .
H30C H 0.3601 1.0038 0.4753 0.071 Uiso 1 1 calc R U . . .
C31 C 0.43263(18) 0.85853(17) 0.17701(14) 0.0319(5) Uani 1 1 d . . . . .
C32 C 0.40678(19) 0.82869(18) 0.10388(14) 0.0347(6) Uani 1 1 d . . . . .
C33 C 0.3791(2) 0.8844(2) 0.07054(16) 0.0420(6) Uani 1 1 d . . . . .
H33 H 0.3601 0.8621 0.0211 0.050 Uiso 1 1 calc R U . . .
C34 C 0.3784(2) 0.9714(2) 0.10731(17) 0.0490(7) Uani 1 1 d . . . . .
C35 C 0.4049(3) 1.0012(2) 0.17883(17) 0.0487(7) Uani 1 1 d . . . . .
H35 H 0.4052 1.0609 0.2049 0.058 Uiso 1 1 calc R U . . .
C36 C 0.4312(2) 0.94774(18) 0.21449(15) 0.0412(6) Uani 1 1 d . . . . .
C37 C 0.4047(2) 0.7346(2) 0.05714(15) 0.0405(6) Uani 1 1 d . . . . .
H37 H 0.4332 0.7053 0.0884 0.049 Uiso 1 1 calc R U . . .
C38 C 0.2969(2) 0.6765(2) 0.01312(18) 0.0551(8) Uani 1 1 d . . . . .
H38A H 0.2568 0.6750 0.0439 0.083 Uiso 1 1 calc R U . . .
H38B H 0.2975 0.6151 -0.0134 0.083 Uiso 1 1 calc R U . . .
H38C H 0.2673 0.7024 -0.0193 0.083 Uiso 1 1 calc R U . . .
C39 C 0.4703(3) 0.7367(3) 0.01096(18) 0.0578(9) Uani 1 1 d . . . . .
H39A H 0.4434 0.7635 -0.0214 0.087 Uiso 1 1 calc R U . . .
H39B H 0.4704 0.6751 -0.0156 0.087 Uiso 1 1 calc R U . . .
H39C H 0.5392 0.7728 0.0403 0.087 Uiso 1 1 calc R U . . .
C40 C 0.3467(3) 1.0295(3) 0.0682(2) 0.0691(10) Uani 1 1 d D U . . .
H40A H 0.3205 0.9881 0.0177 0.083 Uiso 0.915(10) 1 calc R U P B 1
H40B H 0.2989 0.9746 0.0280 0.083 Uiso 0.085(10) 1 calc R U P B 2
C41 C 0.2613(5) 1.0622(4) 0.0830(3) 0.115(2) Uani 1 1 d D U . . .
H41A H 0.2837 1.1075 0.1310 0.173 Uiso 1 1 calc R U . . .
H41B H 0.2076 1.0116 0.0774 0.173 Uiso 1 1 calc R U . . .
H41C H 0.2359 1.0892 0.0504 0.173 Uiso 1 1 calc R U . . .
C42A C 0.4345(4) 1.0995(4) 0.0756(4) 0.103(2) Uani 0.915(10) 1 d D U P B 1
H42A H 0.4870 1.0716 0.0649 0.155 Uiso 0.915(10) 1 calc R U P B 1
H42B H 0.4137 1.1281 0.0433 0.155 Uiso 0.915(10) 1 calc R U P B 1
H42C H 0.4607 1.1451 0.1237 0.155 Uiso 0.915(10) 1 calc R U P B 1
C42B C 0.407(4) 1.043(4) 0.024(3) 0.089(5) Uani 0.085(10) 1 d D U P B 2
H42D H 0.4582 1.0110 0.0268 0.134 Uiso 0.085(10) 1 calc R U P B 2
H42E H 0.3628 1.0207 -0.0247 0.134 Uiso 0.085(10) 1 calc R U P B 2
H42F H 0.4396 1.1079 0.0402 0.134 Uiso 0.085(10) 1 calc R U P B 2
C43 C 0.4593(3) 0.9873(2) 0.29331(17) 0.0562(8) Uani 1 1 d D U . . .
H43A H 0.4538 0.9370 0.3098 0.067 Uiso 0.72(4) 1 calc R U P C 1
H43B H 0.4357 0.9329 0.3026 0.067 Uiso 0.28(4) 1 calc R U P C 2
C44 C 0.3959(3) 1.0458(3) 0.3208(2) 0.0701(11) Uani 1 1 d D U . . .
H44A H 0.4075 1.0572 0.3702 0.105 Uiso 1 1 calc R U . . .
H44B H 0.3247 1.0150 0.2941 0.105 Uiso 1 1 calc R U . . .
H44C H 0.4143 1.1032 0.3160 0.105 Uiso 1 1 calc R U . . .
C45A C 0.5679(4) 1.0458(10) 0.3244(6) 0.082(3) Uani 0.72(4) 1 d D U P C 1
H45A H 0.6114 1.0099 0.3076 0.123 Uiso 0.72(4) 1 calc R U P C 1
H45B H 0.5734 1.0968 0.3102 0.123 Uiso 0.72(4) 1 calc R U P C 1
H45C H 0.5887 1.0685 0.3755 0.123 Uiso 0.72(4) 1 calc R U P C 1
C45B C 0.5687(8) 1.017(2) 0.3325(13) 0.064(4) Uani 0.28(4) 1 d D U P C 2
H45D H 0.6007 0.9730 0.3091 0.096 Uiso 0.28(4) 1 calc R U P C 2
H45E H 0.5987 1.0760 0.3339 0.096 Uiso 0.28(4) 1 calc R U P C 2
H45F H 0.5790 1.0206 0.3802 0.096 Uiso 0.28(4) 1 calc R U P C 2
C46 C 0.16011(18) 0.47474(16) 0.23901(13) 0.0292(5) Uani 1 1 d . . . . .
C47 C 0.08823(19) 0.44792(17) 0.17263(14) 0.0332(5) Uani 1 1 d . . . . .
C48 C 0.0337(2) 0.35743(19) 0.13453(16) 0.0466(7) Uani 1 1 d . . . . .
H48 H -0.0136 0.3406 0.0896 0.056 Uiso 1 1 calc R U . . .
C49 C 0.0459(2) 0.29173(19) 0.15963(19) 0.0543(8) Uani 1 1 d . . . . .
C50 C 0.1166(2) 0.3174(2) 0.22347(18) 0.0519(8) Uani 1 1 d . . . . .
H50 H 0.1266 0.2729 0.2414 0.062 Uiso 1 1 calc R U . . .
C51 C 0.1747(2) 0.40641(17) 0.26350(15) 0.0381(6) Uani 1 1 d . . . . .
C52 C 0.0658(2) 0.51229(18) 0.13835(14) 0.0370(6) Uani 1 1 d . . . . .
H52 H 0.1040 0.5748 0.1732 0.044 Uiso 1 1 calc R U . . .
C53 C 0.1016(2) 0.4953(2) 0.07525(15) 0.0501(8) Uani 1 1 d . . . . .
H53A H 0.1730 0.4978 0.0892 0.075 Uiso 1 1 calc R U . . .
H53B H 0.0922 0.5416 0.0569 0.075 Uiso 1 1 calc R U . . .
H53C H 0.0625 0.4357 0.0390 0.075 Uiso 1 1 calc R U . . .
C54 C -0.0464(2) 0.5080(2) 0.11671(18) 0.0509(8) Uani 1 1 d . . . . .
H54A H -0.0855 0.4479 0.0814 0.076 Uiso 1 1 calc R U . . .
H54B H -0.0565 0.5531 0.0973 0.076 Uiso 1 1 calc R U . . .
H54C H -0.0687 0.5203 0.1577 0.076 Uiso 1 1 calc R U . . .
C55 C -0.0160(3) 0.1937(2) 0.1171(2) 0.0791(13) Uani 1 1 d D U . . .
H55A H -0.0166 0.1831 0.1601 0.095 Uiso 0.270(14) 1 calc R U P D 1
H55B H -0.0026 0.1612 0.1487 0.095 Uiso 0.730(14) 1 calc R U P D 2
C56 C -0.1240(3) 0.1824(3) 0.0953(4) 0.116(2) Uani 1 1 d D U . . .
H56A H -0.1409 0.2134 0.0640 0.174 Uiso 1 1 calc R U . . .
H56B H -0.1440 0.2082 0.1365 0.174 Uiso 1 1 calc R U . . .
H56C H -0.1598 0.1181 0.0707 0.174 Uiso 1 1 calc R U . . .
C57A C 0.0420(12) 0.1309(10) 0.0991(15) 0.093(5) Uani 0.270(14) 1 d D U P D 1
H57A H 0.1137 0.1619 0.1237 0.140 Uiso 0.270(14) 1 calc R U P D 1
H57B H 0.0224 0.0811 0.1128 0.140 Uiso 0.270(14) 1 calc R U P D 1
H57C H 0.0294 0.1073 0.0486 0.140 Uiso 0.270(14) 1 calc R U P D 1
C57B C 0.0199(6) 0.1512(5) 0.0575(5) 0.107(3) Uani 0.730(14) 1 d D U P D 2
H57D H 0.0927 0.1608 0.0751 0.161 Uiso 0.730(14) 1 calc R U P D 2
H57E H -0.0140 0.0864 0.0349 0.161 Uiso 0.730(14) 1 calc R U P D 2
H57F H 0.0045 0.1786 0.0236 0.161 Uiso 0.730(14) 1 calc R U P D 2
C58 C 0.2496(2) 0.42416(19) 0.33358(15) 0.0426(7) Uani 1 1 d . . . . .
H58 H 0.2885 0.4892 0.3546 0.051 Uiso 1 1 calc R U . . .
C59 C 0.1954(3) 0.4088(2) 0.38338(18) 0.0604(9) Uani 1 1 d . . . . .
H59A H 0.1526 0.4495 0.3906 0.091 Uiso 1 1 calc R U . . .
H59B H 0.2451 0.4210 0.4283 0.091 Uiso 1 1 calc R U . . .
H59C H 0.1537 0.3462 0.3632 0.091 Uiso 1 1 calc R U . . .
C60 C 0.3256(3) 0.3690(2) 0.32658(19) 0.0564(9) Uani 1 1 d . . . . .
H60A H 0.2899 0.3046 0.3058 0.085 Uiso 1 1 calc R U . . .
H60B H 0.3735 0.3843 0.3729 0.085 Uiso 1 1 calc R U . . .
H60C H 0.3619 0.3828 0.2966 0.085 Uiso 1 1 calc R U . . .
C61 C 0.21127(19) 0.62276(16) 0.38531(13) 0.0319(5) Uani 1 1 d . . . . .
C62 C 0.1098(2) 0.61769(18) 0.38094(15) 0.0381(6) Uani 1 1 d . . . . .
C63 C 0.0828(3) 0.6377(2) 0.44169(17) 0.0501(8) Uani 1 1 d . . . . .
H63 H 0.0142 0.6325 0.4379 0.060 Uiso 1 1 calc R U . . .
C64 C 0.1529(3) 0.6646(2) 0.50682(17) 0.0555(8) Uani 1 1 d . . . . .
C65 C 0.2507(3) 0.6700(2) 0.51053(16) 0.0496(7) Uani 1 1 d . . . . .
H65 H 0.2997 0.6891 0.5552 0.059 Uiso 1 1 calc R U . . .
C66 C 0.2821(2) 0.64892(18) 0.45208(14) 0.0371(6) Uani 1 1 d . . . . .
C67 C 0.0259(2) 0.59104(19) 0.31248(16) 0.0416(6) Uani 1 1 d . . . . .
H67 H 0.0572 0.5818 0.2748 0.050 Uiso 1 1 calc R U . . .
C68 C -0.0505(3) 0.5012(3) 0.2942(2) 0.0642(10) Uani 1 1 d . . . . .
H68A H -0.0165 0.4536 0.2893 0.096 Uiso 1 1 calc R U . . .
H68B H -0.1039 0.4859 0.2502 0.096 Uiso 1 1 calc R U . . .
H68C H -0.0799 0.5069 0.3316 0.096 Uiso 1 1 calc R U . . .
C69 C -0.0257(2) 0.6649(2) 0.3130(2) 0.0586(9) Uani 1 1 d . . . . .
H69A H -0.0616 0.6726 0.3470 0.088 Uiso 1 1 calc R U . . .
H69B H -0.0736 0.6480 0.2664 0.088 Uiso 1 1 calc R U . . .
H69C H 0.0249 0.7216 0.3258 0.088 Uiso 1 1 calc R U . . .
C70 C 0.1244(4) 0.6916(3) 0.5734(2) 0.0802(12) Uani 1 1 d D U . . .
H70A H 0.1743 0.6755 0.6055 0.096 Uiso 0.608(11) 1 calc R U P E 1
H70B H 0.1932 0.7186 0.6089 0.096 Uiso 0.392(11) 1 calc R U P E 2
C71A C 0.1472(8) 0.7898(4) 0.6095(5) 0.081(3) Uani 0.608(11) 1 d D U P E 1
H71A H 0.2136 0.8187 0.6099 0.122 Uiso 0.608(11) 1 calc R U P E 1
H71B H 0.0961 0.8113 0.5849 0.122 Uiso 0.608(11) 1 calc R U P E 1
H71C H 0.1472 0.8049 0.6576 0.122 Uiso 0.608(11) 1 calc R U P E 1
C72A C 0.0281(8) 0.6376(7) 0.5678(5) 0.106(3) Uani 0.608(11) 1 d D U P E 1
H72A H 0.0213 0.5737 0.5429 0.159 Uiso 0.608(11) 1 calc R U P E 1
H72B H 0.0245 0.6483 0.6147 0.159 Uiso 0.608(11) 1 calc R U P E 1
H72C H -0.0265 0.6547 0.5421 0.159 Uiso 0.608(11) 1 calc R U P E 1
C71B C 0.0899(15) 0.7726(9) 0.5855(9) 0.097(4) Uani 0.392(11) 1 d D U P E 2
H71D H 0.1267 0.8124 0.5689 0.146 Uiso 0.392(11) 1 calc R U P E 2
H71E H 0.0178 0.7556 0.5601 0.146 Uiso 0.392(11) 1 calc R U P E 2
H71F H 0.1022 0.8041 0.6356 0.146 Uiso 0.392(11) 1 calc R U P E 2
C72B C 0.0908(13) 0.6156(7) 0.5896(7) 0.085(3) Uani 0.392(11) 1 d D U P E 2
H72D H 0.1278 0.5715 0.5754 0.127 Uiso 0.392(11) 1 calc R U P E 2
H72E H 0.1032 0.6360 0.6400 0.127 Uiso 0.392(11) 1 calc R U P E 2
H72F H 0.0187 0.5876 0.5646 0.127 Uiso 0.392(11) 1 calc R U P E 2
C73 C 0.3929(2) 0.65610(19) 0.46459(14) 0.0400(6) Uani 1 1 d . . . . .
H73 H 0.4017 0.6304 0.4179 0.048 Uiso 1 1 calc R U . . .
C74 C 0.4310(3) 0.6018(3) 0.50607(19) 0.0635(10) Uani 1 1 d . . . . .
H74A H 0.4246 0.6262 0.5526 0.095 Uiso 1 1 calc R U . . .
H74B H 0.5018 0.6059 0.5106 0.095 Uiso 1 1 calc R U . . .
H74C H 0.3910 0.5386 0.4815 0.095 Uiso 1 1 calc R U . . .
C75 C 0.4570(2) 0.7543(2) 0.50089(17) 0.0526(8) Uani 1 1 d . . . . .
H75A H 0.4360 0.7872 0.4719 0.079 Uiso 1 1 calc R U . . .
H75B H 0.5280 0.7567 0.5077 0.079 Uiso 1 1 calc R U . . .
H75C H 0.4482 0.7821 0.5463 0.079 Uiso 1 1 calc R U . . .
Li1 Li 0.6729(4) 0.8010(3) 0.2147(3) 0.0442(11) Uani 1 1 d . . . . .
O1 O 0.70163(18) 0.87611(18) 0.16314(15) 0.0685(7) Uani 1 1 d D U . . .
C76A C 0.6808(11) 0.9620(7) 0.1821(8) 0.086(3) Uani 0.510(9) 1 d D U P F 1
H76A H 0.7194 1.0018 0.2315 0.104 Uiso 0.510(9) 1 calc R U P F 1
H76B H 0.6082 0.9552 0.1745 0.104 Uiso 0.510(9) 1 calc R U P F 1
C77A C 0.7159(7) 0.9987(9) 0.1317(7) 0.095(2) Uani 0.510(9) 1 d D U P F 1
H77A H 0.7225 1.0638 0.1452 0.114 Uiso 0.510(9) 1 calc R U P F 1
H77B H 0.6731 0.9643 0.0823 0.114 Uiso 0.510(9) 1 calc R U P F 1
C78A C 0.8218(7) 0.9772(7) 0.1490(8) 0.099(2) Uani 0.510(9) 1 d D U P F 1
H78A H 0.8619 0.9902 0.1202 0.118 Uiso 0.510(9) 1 calc R U P F 1
H78B H 0.8623 1.0075 0.1992 0.118 Uiso 0.510(9) 1 calc R U P F 1
C79A C 0.7726(9) 0.8737(7) 0.1254(8) 0.089(3) Uani 0.510(9) 1 d D U P F 1
H79A H 0.7384 0.8436 0.0743 0.107 Uiso 0.510(9) 1 calc R U P F 1
H79B H 0.8228 0.8432 0.1397 0.107 Uiso 0.510(9) 1 calc R U P F 1
C76B C 0.6636(9) 0.9519(6) 0.1618(9) 0.084(2) Uani 0.490(9) 1 d D U P F 2
H76C H 0.6345 0.9726 0.1997 0.101 Uiso 0.490(9) 1 calc R U P F 2
H76D H 0.6118 0.9362 0.1164 0.101 Uiso 0.490(9) 1 calc R U P F 2
C77B C 0.7581(9) 1.0241(7) 0.1733(7) 0.099(2) Uani 0.490(9) 1 d D U P F 2
H77C H 0.8084 1.0457 0.2203 0.119 Uiso 0.490(9) 1 calc R U P F 2
H77D H 0.7423 1.0757 0.1632 0.119 Uiso 0.490(9) 1 calc R U P F 2
C78B C 0.7892(10) 0.9575(7) 0.1135(7) 0.097(2) Uani 0.490(9) 1 d D U P F 2
H78C H 0.7371 0.9332 0.0669 0.117 Uiso 0.490(9) 1 calc R U P F 2
H78D H 0.8551 0.9846 0.1112 0.117 Uiso 0.490(9) 1 calc R U P F 2
C79B C 0.7937(9) 0.8870(10) 0.1472(9) 0.091(3) Uani 0.490(9) 1 d D U P F 2
H79C H 0.7965 0.8293 0.1140 0.109 Uiso 0.490(9) 1 calc R U P F 2
H79D H 0.8528 0.9098 0.1901 0.109 Uiso 0.490(9) 1 calc R U P F 2
O2 O 0.70236(17) 0.68802(15) 0.17080(11) 0.0516(5) Uani 1 1 d . . . . .
C80 C 0.6804(3) 0.6194(2) 0.19747(18) 0.0582(8) Uani 1 1 d . . . . .
H80A H 0.6163 0.6175 0.2076 0.070 Uiso 1 1 calc R U . . .
H80B H 0.7348 0.6319 0.2409 0.070 Uiso 1 1 calc R U . . .
C81 C 0.6727(3) 0.5319(3) 0.1413(2) 0.0675(10) Uani 1 1 d . . . . .
H81A H 0.7385 0.5186 0.1474 0.081 Uiso 1 1 calc R U . . .
H81B H 0.6226 0.4813 0.1404 0.081 Uiso 1 1 calc R U . . .
C82 C 0.6394(5) 0.5494(3) 0.0768(2) 0.1026(18) Uani 1 1 d . . . . .
H82A H 0.6661 0.5154 0.0410 0.123 Uiso 1 1 calc R U . . .
H82B H 0.5651 0.5309 0.0573 0.123 Uiso 1 1 calc R U . . .
C83 C 0.6790(4) 0.6455(3) 0.0978(2) 0.0828(13) Uani 1 1 d . . . . .
H83A H 0.7402 0.6580 0.0849 0.099 Uiso 1 1 calc R U . . .
H83B H 0.6285 0.6689 0.0739 0.099 Uiso 1 1 calc R U . . .
O3 O 0.78036(15) 0.86220(15) 0.30466(12) 0.0528(6) Uani 1 1 d . . . . .
C84 C 0.7806(3) 0.9304(3) 0.36701(19) 0.0648(10) Uani 1 1 d . . . . .
H84A H 0.7205 0.9114 0.3793 0.078 Uiso 1 1 calc R U . . .
H84B H 0.7803 0.9873 0.3605 0.078 Uiso 1 1 calc R U . . .
C85 C 0.8742(3) 0.9434(3) 0.4233(2) 0.0850(14) Uani 1 1 d . . . . .
H85A H 0.9170 1.0064 0.4430 0.102 Uiso 1 1 calc R U . . .
H85B H 0.8574 0.9300 0.4614 0.102 Uiso 1 1 calc R U . . .
C86 C 0.9270(3) 0.8803(3) 0.3903(2) 0.0720(11) Uani 1 1 d . . . . .
H86A H 0.9173 0.8267 0.4019 0.086 Uiso 1 1 calc R U . . .
H86B H 1.0000 0.9100 0.4055 0.086 Uiso 1 1 calc R U . . .
C87 C 0.8796(2) 0.8549(3) 0.3140(2) 0.0723(12) Uani 1 1 d . . . . .
H87A H 0.9172 0.8960 0.2981 0.087 Uiso 1 1 calc R U . . .
H87B H 0.8788 0.7924 0.2871 0.087 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 Si6 2.3312(9) . ?
Si1 Si4 2.3506(9) . ?
Si1 Si2 2.3653(9) . ?
Si1 Si3 2.5562(10) . ?
Si2 C31 1.937(3) . ?
Si2 Si3 2.4296(10) . ?
Si2 Li1 2.699(5) . ?
Si3 Si4 2.3356(9) . ?
Si3 Si6 2.3631(9) . ?
Si4 C1 1.910(2) . ?
Si4 Si5 2.3631(9) . ?
Si5 C61 1.920(3) . ?
Si5 C46 1.929(2) . ?
Si5 Si6 2.3769(9) . ?
Si6 C16 1.906(2) . ?
C1 C2 1.412(4) . ?
C1 C6 1.420(3) . ?
C2 C3 1.406(4) . ?
C2 C7 1.518(4) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(4) . ?
C4 C10 1.537(4) . ?
C5 C6 1.392(4) . ?
C5 H5 0.9500 . ?
C6 C13 1.524(4) . ?
C7 C8 1.523(4) . ?
C7 C9 1.528(4) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.483(6) . ?
C10 C11 1.539(6) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.524(4) . ?
C13 C14 1.529(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.405(3) . ?
C16 C21 1.417(3) . ?
C17 C18 1.401(4) . ?
C17 C22 1.518(4) . ?
C18 C19 1.383(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(4) . ?
C19 C25 1.521(4) . ?
C20 C21 1.398(3) . ?
C20 H20 0.9500 . ?
C21 C28 1.514(4) . ?
C22 C23 1.517(4) . ?
C22 C24 1.533(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26A 1.453(7) . ?
C25 C27B 1.440(8) . ?
C25 C27A 1.474(6) . ?
C25 C26B 1.461(8) . ?
C25 H25A 1.0000 . ?
C25 H25B 1.0000 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28 C29 1.530(4) . ?
C28 C30 1.531(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.409(4) . ?
C31 C36 1.421(4) . ?
C32 C33 1.391(4) . ?
C32 C37 1.524(4) . ?
C33 C34 1.383(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(4) . ?
C34 C40 1.524(4) . ?
C35 C36 1.388(4) . ?
C35 H35 0.9500 . ?
C36 C43 1.514(4) . ?
C37 C39 1.529(4) . ?
C37 C38 1.532(4) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.477(6) . ?
C40 C42B 1.479(10) . ?
C40 C42A 1.483(5) . ?
C40 H40A 1.0000 . ?
C40 H40B 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43 C45B 1.486(8) . ?
C43 C44 1.508(4) . ?
C43 C45A 1.523(7) . ?
C43 H43A 1.0000 . ?
C43 H43B 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
C46 C47 1.410(3) . ?
C46 C51 1.416(3) . ?
C47 C48 1.397(4) . ?
C47 C52 1.513(4) . ?
C48 C49 1.377(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.366(5) . ?
C49 C55 1.526(4) . ?
C50 C51 1.395(4) . ?
C50 H50 0.9500 . ?
C51 C58 1.519(4) . ?
C52 C53 1.523(4) . ?
C52 C54 1.538(4) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57A 1.444(9) . ?
C55 C56 1.457(5) . ?
C55 C57B 1.496(7) . ?
C55 H55A 1.0000 . ?
C55 H55B 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57A H57A 0.9800 . ?
C57A H57B 0.9800 . ?
C57A H57C 0.9800 . ?
C57B H57D 0.9800 . ?
C57B H57E 0.9800 . ?
C57B H57F 0.9800 . ?
C58 C59 1.528(4) . ?
C58 C60 1.533(4) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C66 1.411(4) . ?
C61 C62 1.417(4) . ?
C62 C63 1.402(4) . ?
C62 C67 1.521(4) . ?
C63 C64 1.379(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.365(5) . ?
C64 C70 1.529(5) . ?
C65 C66 1.393(4) . ?
C65 H65 0.9500 . ?
C66 C73 1.516(4) . ?
C67 C69 1.522(4) . ?
C67 C68 1.536(4) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C72B 1.441(7) . ?
C70 C72A 1.456(7) . ?
C70 C71B 1.461(8) . ?
C70 C71A 1.469(6) . ?
C70 H70A 1.0000 . ?
C70 H70B 1.0000 . ?
C71A H71A 0.9800 . ?
C71A H71B 0.9800 . ?
C71A H71C 0.9800 . ?
C72A H72A 0.9800 . ?
C72A H72B 0.9800 . ?
C72A H72C 0.9800 . ?
C71B H71D 0.9800 . ?
C71B H71E 0.9800 . ?
C71B H71F 0.9800 . ?
C72B H72D 0.9800 . ?
C72B H72E 0.9800 . ?
C72B H72F 0.9800 . ?
C73 C75 1.530(4) . ?
C73 C74 1.534(4) . ?
C73 H73 1.0000 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
Li1 O2 1.948(6) . ?
Li1 O3 1.952(6) . ?
Li1 O1 1.972(6) . ?
O1 C76A 1.436(7) . ?
O1 C79B 1.436(7) . ?
O1 C79A 1.444(7) . ?
O1 C76B 1.446(7) . ?
C76A C77A 1.546(9) . ?
C76A H76A 0.9900 . ?
C76A H76B 0.9900 . ?
C77A C78A 1.597(9) . ?
C77A H77A 0.9900 . ?
C77A H77B 0.9900 . ?
C78A C79A 1.572(9) . ?
C78A H78A 0.9900 . ?
C78A H78B 0.9900 . ?
C79A H79A 0.9900 . ?
C79A H79B 0.9900 . ?
C76B C77B 1.542(9) . ?
C76B H76C 0.9900 . ?
C76B H76D 0.9900 . ?
C77B C78B 1.597(9) . ?
C77B H77C 0.9900 . ?
C77B H77D 0.9900 . ?
C78B C79B 1.560(9) . ?
C78B H78C 0.9900 . ?
C78B H78D 0.9900 . ?
C79B H79C 0.9900 . ?
C79B H79D 0.9900 . ?
O2 C83 1.410(4) . ?
O2 C80 1.448(4) . ?
C80 C81 1.499(5) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.491(6) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.449(6) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
O3 C87 1.414(4) . ?
O3 C84 1.428(4) . ?
C84 C85 1.494(5) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.479(5) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.489(5) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?

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
Si6 Si1 Si4 77.08(3) . . ?
Si6 Si1 Si2 105.60(3) . . ?
Si4 Si1 Si2 97.60(3) . . ?
Si6 Si1 Si3 57.61(3) . . ?
Si4 Si1 Si3 56.66(3) . . ?
Si2 Si1 Si3 59.01(3) . . ?
C31 Si2 Si1 102.91(8) . . ?
C31 Si2 Si3 117.80(8) . . ?
Si1 Si2 Si3 64.42(3) . . ?
C31 Si2 Li1 104.27(13) . . ?
Si1 Si2 Li1 140.39(11) . . ?
Si3 Si2 Li1 123.73(12) . . ?
Si4 Si3 Si6 76.75(3) . . ?
Si4 Si3 Si2 96.23(3) . . ?
Si6 Si3 Si2 102.61(3) . . ?
Si4 Si3 Si1 57.22(3) . . ?
Si6 Si3 Si1 56.41(3) . . ?
Si2 Si3 Si1 56.57(3) . . ?
C1 Si4 Si3 131.89(8) . . ?
C1 Si4 Si1 122.10(8) . . ?
Si3 Si4 Si1 66.11(3) . . ?
C1 Si4 Si5 128.28(8) . . ?
Si3 Si4 Si5 96.15(3) . . ?
Si1 Si4 Si5 91.08(3) . . ?
C61 Si5 C46 106.04(11) . . ?
C61 Si5 Si4 129.82(8) . . ?
C46 Si5 Si4 107.75(8) . . ?
C61 Si5 Si6 109.45(8) . . ?
C46 Si5 Si6 128.19(8) . . ?
Si4 Si5 Si6 75.97(3) . . ?
C16 Si6 Si1 133.41(8) . . ?
C16 Si6 Si3 116.61(7) . . ?
Si1 Si6 Si3 65.98(3) . . ?
C16 Si6 Si5 132.02(8) . . ?
Si1 Si6 Si5 91.21(3) . . ?
Si3 Si6 Si5 95.05(3) . . ?
C2 C1 C6 117.9(2) . . ?
C2 C1 Si4 120.95(18) . . ?
C6 C1 Si4 121.08(19) . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 C7 118.1(2) . . ?
C1 C2 C7 122.3(2) . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 C10 120.4(3) . . ?
C3 C4 C10 120.9(3) . . ?
C4 C5 C6 122.1(3) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 C13 117.9(2) . . ?
C1 C6 C13 122.1(2) . . ?
C2 C7 C8 110.3(2) . . ?
C2 C7 C9 113.7(3) . . ?
C8 C7 C9 110.4(3) . . ?
C2 C7 H7 107.4 . . ?
C8 C7 H7 107.4 . . ?
C9 C7 H7 107.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C4 114.7(3) . . ?
C12 C10 C11 111.8(3) . . ?
C4 C10 C11 108.6(3) . . ?
C12 C10 H10 107.1 . . ?
C4 C10 H10 107.1 . . ?
C11 C10 H10 107.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 C15 113.6(3) . . ?
C6 C13 C14 111.0(2) . . ?
C15 C13 C14 109.5(3) . . ?
C6 C13 H13 107.5 . . ?
C15 C13 H13 107.5 . . ?
C14 C13 H13 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 117.6(2) . . ?
C17 C16 Si6 123.41(19) . . ?
C21 C16 Si6 118.67(17) . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 C22 117.2(2) . . ?
C16 C17 C22 122.6(2) . . ?
C19 C18 C17 122.2(3) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C20 C19 C18 117.4(2) . . ?
C20 C19 C25 122.0(3) . . ?
C18 C19 C25 120.6(3) . . ?
C19 C20 C21 122.7(3) . . ?
C19 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C20 C21 C16 119.7(2) . . ?
C20 C21 C28 117.5(2) . . ?
C16 C21 C28 122.9(2) . . ?
C23 C22 C17 111.8(3) . . ?
C23 C22 C24 110.5(3) . . ?
C17 C22 C24 111.4(2) . . ?
C23 C22 H22 107.7 . . ?
C17 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26A C25 C27A 98.4(8) . . ?
C26A C25 C19 115.8(5) . . ?
C27B C25 C19 120.4(7) . . ?
C27A C25 C19 110.3(4) . . ?
C27B C25 C26B 118.7(11) . . ?
C19 C25 C26B 116.1(8) . . ?
C26A C25 H25A 110.6 . . ?
C27A C25 H25A 110.6 . . ?
C19 C25 H25A 110.6 . . ?
C27B C25 H25B 97.3 . . ?
C19 C25 H25B 97.4 . . ?
C26B C25 H25B 97.3 . . ?
C25 C26A H26A 109.5 . . ?
C25 C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25 C26A H26C 109.4 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25 C27A H27A 109.5 . . ?
C25 C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C25 C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25 C26B H26D 109.5 . . ?
C25 C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25 C26B H26F 109.4 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25 C27B H27D 109.4 . . ?
C25 C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25 C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C21 C28 C29 112.0(2) . . ?
C21 C28 C30 111.0(2) . . ?
C29 C28 C30 110.4(2) . . ?
C21 C28 H28 107.8 . . ?
C29 C28 H28 107.8 . . ?
C30 C28 H28 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 117.1(2) . . ?
C32 C31 Si2 117.13(19) . . ?
C36 C31 Si2 125.2(2) . . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 C37 116.6(2) . . ?
C31 C32 C37 122.8(2) . . ?
C34 C33 C32 121.9(3) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C35 C34 C33 117.6(3) . . ?
C35 C34 C40 122.5(3) . . ?
C33 C34 C40 119.9(3) . . ?
C34 C35 C36 122.7(3) . . ?
C34 C35 H35 118.6 . . ?
C36 C35 H35 118.6 . . ?
C35 C36 C31 119.9(3) . . ?
C35 C36 C43 118.4(3) . . ?
C31 C36 C43 121.6(2) . . ?
C32 C37 C39 112.4(2) . . ?
C32 C37 C38 111.3(2) . . ?
C39 C37 C38 111.0(3) . . ?
C32 C37 H37 107.3 . . ?
C39 C37 H37 107.3 . . ?
C38 C37 H37 107.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C42B 132(2) . . ?
C41 C40 C42A 115.4(5) . . ?
C41 C40 C34 112.9(3) . . ?
C42B C40 C34 115(2) . . ?
C42A C40 C34 111.5(3) . . ?
C41 C40 H40A 105.4 . . ?
C42A C40 H40A 105.4 . . ?
C34 C40 H40A 105.4 . . ?
C41 C40 H40B 90.2 . . ?
C42B C40 H40B 90.2 . . ?
C34 C40 H40B 90.2 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42A H42A 109.5 . . ?
C40 C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C40 C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C40 C42B H42D 109.5 . . ?
C40 C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C40 C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C45B C43 C44 117.9(13) . . ?
C45B C43 C36 115.4(12) . . ?
C44 C43 C36 114.4(3) . . ?
C44 C43 C45A 107.2(5) . . ?
C36 C43 C45A 108.5(6) . . ?
C44 C43 H43A 108.9 . . ?
C36 C43 H43A 108.9 . . ?
C45A C43 H43A 108.9 . . ?
C45B C43 H43B 101.9 . . ?
C44 C43 H43B 101.9 . . ?
C36 C43 H43B 101.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45A H45A 109.5 . . ?
C43 C45A H45B 109.5 . . ?
H45A C45A H45B 109.5 . . ?
C43 C45A H45C 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C43 C45B H45D 109.5 . . ?
C43 C45B H45E 109.5 . . ?
H45D C45B H45E 109.5 . . ?
C43 C45B H45F 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
C47 C46 C51 117.2(2) . . ?
C47 C46 Si5 125.78(18) . . ?
C51 C46 Si5 117.06(18) . . ?
C48 C47 C46 120.0(2) . . ?
C48 C47 C52 116.4(2) . . ?
C46 C47 C52 123.6(2) . . ?
C49 C48 C47 122.5(3) . . ?
C49 C48 H48 118.7 . . ?
C47 C48 H48 118.7 . . ?
C50 C49 C48 117.5(3) . . ?
C50 C49 C55 121.3(3) . . ?
C48 C49 C55 121.2(3) . . ?
C49 C50 C51 122.7(3) . . ?
C49 C50 H50 118.6 . . ?
C51 C50 H50 118.6 . . ?
C50 C51 C46 120.0(3) . . ?
C50 C51 C58 116.3(2) . . ?
C46 C51 C58 123.6(2) . . ?
C47 C52 C53 111.2(2) . . ?
C47 C52 C54 112.6(2) . . ?
C53 C52 C54 109.8(2) . . ?
C47 C52 H52 107.7 . . ?
C53 C52 H52 107.7 . . ?
C54 C52 H52 107.7 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57A C55 C56 131.5(8) . . ?
C56 C55 C57B 112.9(5) . . ?
C57A C55 C49 114.9(8) . . ?
C56 C55 C49 113.2(3) . . ?
C57B C55 C49 110.7(4) . . ?
C57A C55 H55A 92.2 . . ?
C56 C55 H55A 92.2 . . ?
C49 C55 H55A 92.2 . . ?
C56 C55 H55B 106.5 . . ?
C57B C55 H55B 106.5 . . ?
C49 C55 H55B 106.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57A H57A 109.5 . . ?
C55 C57A H57B 109.5 . . ?
H57A C57A H57B 109.5 . . ?
C55 C57A H57C 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
C55 C57B H57D 109.5 . . ?
C55 C57B H57E 109.5 . . ?
H57D C57B H57E 109.5 . . ?
C55 C57B H57F 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
C51 C58 C59 110.9(3) . . ?
C51 C58 C60 112.6(3) . . ?
C59 C58 C60 111.3(3) . . ?
C51 C58 H58 107.3 . . ?
C59 C58 H58 107.3 . . ?
C60 C58 H58 107.3 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C66 C61 C62 117.6(2) . . ?
C66 C61 Si5 125.8(2) . . ?
C62 C61 Si5 116.59(19) . . ?
C63 C62 C61 119.9(3) . . ?
C63 C62 C67 117.0(3) . . ?
C61 C62 C67 123.2(2) . . ?
C64 C63 C62 122.0(3) . . ?
C64 C63 H63 119.0 . . ?
C62 C63 H63 119.0 . . ?
C65 C64 C63 117.7(3) . . ?
C65 C64 C70 120.4(3) . . ?
C63 C64 C70 121.9(4) . . ?
C64 C65 C66 123.3(3) . . ?
C64 C65 H65 118.4 . . ?
C66 C65 H65 118.4 . . ?
C65 C66 C61 119.6(3) . . ?
C65 C66 C73 117.0(3) . . ?
C61 C66 C73 123.4(2) . . ?
C62 C67 C69 112.1(3) . . ?
C62 C67 C68 111.2(3) . . ?
C69 C67 C68 111.3(3) . . ?
C62 C67 H67 107.3 . . ?
C69 C67 H67 107.3 . . ?
C68 C67 H67 107.3 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C72B C70 C71B 128.1(9) . . ?
C72A C70 C71A 116.9(6) . . ?
C72B C70 C64 112.6(6) . . ?
C72A C70 C64 115.5(5) . . ?
C71B C70 C64 111.4(7) . . ?
C71A C70 C64 112.3(4) . . ?
C72A C70 H70A 103.3 . . ?
C71A C70 H70A 103.3 . . ?
C64 C70 H70A 103.3 . . ?
C72B C70 H70B 99.3 . . ?
C71B C70 H70B 99.3 . . ?
C64 C70 H70B 99.3 . . ?
C70 C71A H71A 109.5 . . ?
C70 C71A H71B 109.5 . . ?
H71A C71A H71B 109.5 . . ?
C70 C71A H71C 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
C70 C72A H72A 109.5 . . ?
C70 C72A H72B 109.5 . . ?
H72A C72A H72B 109.5 . . ?
C70 C72A H72C 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
C70 C71B H71D 109.5 . . ?
C70 C71B H71E 109.5 . . ?
H71D C71B H71E 109.5 . . ?
C70 C71B H71F 109.5 . . ?
H71D C71B H71F 109.5 . . ?
H71E C71B H71F 109.5 . . ?
C70 C72B H72D 109.5 . . ?
C70 C72B H72E 109.5 . . ?
H72D C72B H72E 109.5 . . ?
C70 C72B H72F 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
C66 C73 C75 111.5(2) . . ?
C66 C73 C74 112.6(3) . . ?
C75 C73 C74 110.1(3) . . ?
C66 C73 H73 107.5 . . ?
C75 C73 H73 107.5 . . ?
C74 C73 H73 107.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O2 Li1 O3 104.4(3) . . ?
O2 Li1 O1 106.9(3) . . ?
O3 Li1 O1 103.2(2) . . ?
O2 Li1 Si2 114.0(2) . . ?
O3 Li1 Si2 116.1(2) . . ?
O1 Li1 Si2 111.3(2) . . ?
C76A O1 C79A 110.0(6) . . ?
C79B O1 C76B 108.0(7) . . ?
C76A O1 Li1 118.8(5) . . ?
C79B O1 Li1 120.8(5) . . ?
C79A O1 Li1 127.5(6) . . ?
C76B O1 Li1 126.6(6) . . ?
O1 C76A C77A 102.2(7) . . ?
O1 C76A H76A 111.3 . . ?
C77A C76A H76A 111.3 . . ?
O1 C76A H76B 111.3 . . ?
C77A C76A H76B 111.3 . . ?
H76A C76A H76B 109.2 . . ?
C76A C77A C78A 94.0(9) . . ?
C76A C77A H77A 112.9 . . ?
C78A C77A H77A 112.9 . . ?
C76A C77A H77B 112.9 . . ?
C78A C77A H77B 112.9 . . ?
H77A C77A H77B 110.3 . . ?
C79A C78A C77A 93.5(10) . . ?
C79A C78A H78A 113.0 . . ?
C77A C78A H78A 113.0 . . ?
C79A C78A H78B 113.0 . . ?
C77A C78A H78B 113.0 . . ?
H78A C78A H78B 110.4 . . ?
O1 C79A C78A 100.8(7) . . ?
O1 C79A H79A 111.6 . . ?
C78A C79A H79A 111.6 . . ?
O1 C79A H79B 111.6 . . ?
C78A C79A H79B 111.6 . . ?
H79A C79A H79B 109.4 . . ?
O1 C76B C77B 103.1(8) . . ?
O1 C76B H76C 111.1 . . ?
C77B C76B H76C 111.1 . . ?
O1 C76B H76D 111.1 . . ?
C77B C76B H76D 111.1 . . ?
H76C C76B H76D 109.1 . . ?
C76B C77B C78B 93.6(10) . . ?
C76B C77B H77C 113.0 . . ?
C78B C77B H77C 113.0 . . ?
C76B C77B H77D 113.0 . . ?
C78B C77B H77D 113.0 . . ?
H77C C77B H77D 110.4 . . ?
C79B C78B C77B 93.9(10) . . ?
C79B C78B H78C 112.9 . . ?
C77B C78B H78C 112.9 . . ?
C79B C78B H78D 112.9 . . ?
C77B C78B H78D 112.9 . . ?
H78C C78B H78D 110.4 . . ?
O1 C79B C78B 103.3(7) . . ?
O1 C79B H79C 111.1 . . ?
C78B C79B H79C 111.1 . . ?
O1 C79B H79D 111.1 . . ?
C78B C79B H79D 111.1 . . ?
H79C C79B H79D 109.1 . . ?
C83 O2 C80 108.5(3) . . ?
C83 O2 Li1 122.2(3) . . ?
C80 O2 Li1 116.6(2) . . ?
O2 C80 C81 106.0(3) . . ?
O2 C80 H80A 110.5 . . ?
C81 C80 H80A 110.5 . . ?
O2 C80 H80B 110.5 . . ?
C81 C80 H80B 110.5 . . ?
H80A C80 H80B 108.7 . . ?
C82 C81 C80 102.2(3) . . ?
C82 C81 H81A 111.3 . . ?
C80 C81 H81A 111.3 . . ?
C82 C81 H81B 111.3 . . ?
C80 C81 H81B 111.3 . . ?
H81A C81 H81B 109.2 . . ?
C83 C82 C81 106.0(4) . . ?
C83 C82 H82A 110.5 . . ?
C81 C82 H82A 110.5 . . ?
C83 C82 H82B 110.5 . . ?
C81 C82 H82B 110.5 . . ?
H82A C82 H82B 108.7 . . ?
O2 C83 C82 108.4(3) . . ?
O2 C83 H83A 110.0 . . ?
C82 C83 H83A 110.0 . . ?
O2 C83 H83B 110.0 . . ?
C82 C83 H83B 110.0 . . ?
H83A C83 H83B 108.4 . . ?
C87 O3 C84 108.0(3) . . ?
C87 O3 Li1 122.7(3) . . ?
C84 O3 Li1 128.6(2) . . ?
O3 C84 C85 106.7(3) . . ?
O3 C84 H84A 110.4 . . ?
C85 C84 H84A 110.4 . . ?
O3 C84 H84B 110.4 . . ?
C85 C84 H84B 110.4 . . ?
H84A C84 H84B 108.6 . . ?
C86 C85 C84 106.4(3) . . ?
C86 C85 H85A 110.5 . . ?
C84 C85 H85A 110.5 . . ?
C86 C85 H85B 110.5 . . ?
C84 C85 H85B 110.5 . . ?
H85A C85 H85B 108.6 . . ?
C85 C86 C87 104.0(3) . . ?
C85 C86 H86A 111.0 . . ?
C87 C86 H86A 111.0 . . ?
C85 C86 H86B 111.0 . . ?
C87 C86 H86B 111.0 . . ?
H86A C86 H86B 109.0 . . ?
O3 C87 C86 106.2(3) . . ?
O3 C87 H87A 110.5 . . ?
C86 C87 H87A 110.5 . . ?
O3 C87 H87B 110.5 . . ?
C86 C87 H87B 110.5 . . ?
H87A C87 H87B 108.7 . . ?

_refine_diff_density_max         0.975
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.065

_shelxl_version_number           2014/6


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

data_sh3711
_database_code_depnum_ccdc_archive 'CCDC 1877380'
loop_
_audit_author_name
_audit_author_address
'Volker Huch'
;Uni des Saarlandes
Germany
;
_audit_update_record             
;
2018-11-06 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H124 Si7, 0.5(C5 H12)'
_chemical_formula_sum            'C80.50 H130 Si7'
_chemical_formula_weight         1294.47

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   38.1514(15)
_cell_length_b                   12.7134(5)
_cell_length_c                   33.8416(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.456(3)
_cell_angle_gamma                90
_cell_volume                     16364.7(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    132(2)
_cell_measurement_reflns_used    9625
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      29.06

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_F_000             5688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.546
_exptl_crystal_size_mid          0.393
_exptl_crystal_size_min          0.223
_exptl_absorpt_coefficient_mu    0.155
_shelx_estimated_absorpt_T_min   0.920
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7025
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      132(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            160059
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.071
_diffrn_reflns_theta_max         29.218
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             22155
_reflns_number_gt                17939
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²+18.0677P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22155
_refine_ls_number_parameters     836
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1118
_refine_ls_wR_factor_gt          0.1036
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.09917(2) 0.73318(3) 0.32644(2) 0.01501(7) Uani 1 1 d . . . . .
Si2 Si 0.13974(2) 0.67647(3) 0.27968(2) 0.01403(7) Uani 1 1 d . . . . .
Si3 Si 0.15521(2) 0.61887(3) 0.34444(2) 0.01472(7) Uani 1 1 d . . . . .
Si4 Si 0.09732(2) 0.57525(3) 0.36078(2) 0.01626(8) Uani 1 1 d . . . . .
Si5 Si 0.11182(2) 0.65152(3) 0.42413(2) 0.01461(7) Uani 1 1 d . . . . .
Si6 Si 0.14042(2) 0.76450(3) 0.38103(2) 0.01402(7) Uani 1 1 d . . . . .
Si7 Si 0.05951(2) 0.43492(4) 0.34145(2) 0.02748(10) Uani 1 1 d . . . . .
C1 C 0.05131(5) 0.42484(19) 0.28643(6) 0.0485(5) Uani 1 1 d . . . . .
H1A H 0.0734 0.4080 0.2748 0.073 Uiso 1 1 calc R U . . .
H1B H 0.0422 0.4920 0.2758 0.073 Uiso 1 1 calc R U . . .
H1C H 0.0341 0.3692 0.2799 0.073 Uiso 1 1 calc R U . . .
C2 C 0.07605(6) 0.30709(15) 0.36297(8) 0.0558(6) Uani 1 1 d . . . . .
H2A H 0.0561 0.2627 0.3687 0.084 Uiso 1 1 calc R U . . .
H2B H 0.0907 0.3204 0.3875 0.084 Uiso 1 1 calc R U . . .
H2C H 0.0900 0.2712 0.3439 0.084 Uiso 1 1 calc R U . . .
C3 C 0.01599(4) 0.46461(16) 0.36078(6) 0.0380(4) Uani 1 1 d . . . . .
H3A H -0.0004 0.4070 0.3538 0.057 Uiso 1 1 calc R U . . .
H3B H 0.0067 0.5303 0.3490 0.057 Uiso 1 1 calc R U . . .
H3C H 0.0189 0.4721 0.3897 0.057 Uiso 1 1 calc R U . . .
C4 C 0.16282(3) 0.89561(11) 0.39117(4) 0.0157(2) Uani 1 1 d . . . . .
C5 C 0.19940(3) 0.91108(11) 0.38907(4) 0.0170(3) Uani 1 1 d . . . . .
C6 C 0.21352(4) 1.01088(11) 0.39564(4) 0.0204(3) Uani 1 1 d . . . . .
H6 H 0.2381 1.0206 0.3941 0.025 Uiso 1 1 calc R U . . .
C7 C 0.19302(4) 1.09687(11) 0.40433(4) 0.0196(3) Uani 1 1 d . . . . .
C8 C 0.15732(4) 1.08108(11) 0.40682(4) 0.0193(3) Uani 1 1 d . . . . .
H8 H 0.1430 1.1391 0.4128 0.023 Uiso 1 1 calc R U . . .
C9 C 0.14181(3) 0.98252(11) 0.40077(4) 0.0172(3) Uani 1 1 d . . . . .
C10 C 0.22405(3) 0.82331(11) 0.37844(4) 0.0185(3) Uani 1 1 d . . . . .
H10 H 0.2125 0.7549 0.3841 0.022 Uiso 1 1 calc R U . . .
C11 C 0.22949(4) 0.82620(13) 0.33418(4) 0.0292(3) Uani 1 1 d . . . . .
H11A H 0.2067 0.8198 0.3189 0.044 Uiso 1 1 calc R U . . .
H11B H 0.2447 0.7677 0.3276 0.044 Uiso 1 1 calc R U . . .
H11C H 0.2406 0.8929 0.3277 0.044 Uiso 1 1 calc R U . . .
C12 C 0.25951(4) 0.82637(13) 0.40280(5) 0.0287(3) Uani 1 1 d . . . . .
H12A H 0.2730 0.8873 0.3948 0.043 Uiso 1 1 calc R U . . .
H12B H 0.2726 0.7617 0.3982 0.043 Uiso 1 1 calc R U . . .
H12C H 0.2557 0.8321 0.4310 0.043 Uiso 1 1 calc R U . . .
C13 C 0.20937(4) 1.20374(12) 0.41298(4) 0.0219(3) Uani 1 1 d . . . . .
H13 H 0.1899 1.2565 0.4132 0.026 Uiso 1 1 calc R U . . .
C14 C 0.23368(5) 1.23721(14) 0.38157(5) 0.0354(4) Uani 1 1 d . . . . .
H14A H 0.2539 1.1897 0.3822 0.053 Uiso 1 1 calc R U . . .
H14B H 0.2418 1.3093 0.3869 0.053 Uiso 1 1 calc R U . . .
H14C H 0.2209 1.2342 0.3553 0.053 Uiso 1 1 calc R U . . .
C15 C 0.22901(5) 1.20300(14) 0.45399(5) 0.0352(4) Uani 1 1 d . . . . .
H15A H 0.2127 1.1850 0.4739 0.053 Uiso 1 1 calc R U . . .
H15B H 0.2391 1.2728 0.4598 0.053 Uiso 1 1 calc R U . . .
H15C H 0.2479 1.1508 0.4546 0.053 Uiso 1 1 calc R U . . .
C16 C 0.10225(3) 0.97427(11) 0.40397(4) 0.0197(3) Uani 1 1 d . . . . .
H16 H 0.0964 0.8983 0.4074 0.024 Uiso 1 1 calc R U . . .
C17 C 0.08236(4) 1.01249(13) 0.36570(5) 0.0265(3) Uani 1 1 d . . . . .
H17A H 0.0901 1.0837 0.3596 0.040 Uiso 1 1 calc R U . . .
H17B H 0.0571 1.0131 0.3690 0.040 Uiso 1 1 calc R U . . .
H17C H 0.0871 0.9651 0.3439 0.040 Uiso 1 1 calc R U . . .
C18 C 0.08955(4) 1.03434(13) 0.43950(5) 0.0280(3) Uani 1 1 d . . . . .
H18A H 0.1044 1.0160 0.4635 0.042 Uiso 1 1 calc R U . . .
H18B H 0.0651 1.0152 0.4430 0.042 Uiso 1 1 calc R U . . .
H18C H 0.0911 1.1102 0.4347 0.042 Uiso 1 1 calc R U . . .
C19 C 0.12329(3) 0.56637(11) 0.24488(4) 0.0177(3) Uani 1 1 d . . . . .
C20 C 0.09662(4) 0.59338(12) 0.21509(4) 0.0212(3) Uani 1 1 d . . . . .
C21 C 0.08419(4) 0.51880(13) 0.18735(4) 0.0272(3) Uani 1 1 d . . . . .
H21 H 0.0662 0.5383 0.1678 0.033 Uiso 1 1 calc R U . . .
C22 C 0.09720(4) 0.41733(13) 0.18733(5) 0.0293(3) Uani 1 1 d . . . . .
C23 C 0.12323(4) 0.39078(13) 0.21660(5) 0.0274(3) Uani 1 1 d . . . . .
H23 H 0.1323 0.3212 0.2171 0.033 Uiso 1 1 calc R U . . .
C24 C 0.13666(4) 0.46198(11) 0.24535(4) 0.0211(3) Uani 1 1 d . . . . .
C25 C 0.08100(4) 0.70331(12) 0.21159(4) 0.0239(3) Uani 1 1 d . . . . .
H25 H 0.0934 0.7470 0.2329 0.029 Uiso 1 1 calc R U . . .
C26 C 0.04194(4) 0.70322(15) 0.21922(6) 0.0380(4) Uani 1 1 d . . . . .
H26A H 0.0328 0.7751 0.2170 0.057 Uiso 1 1 calc R U . . .
H26B H 0.0391 0.6762 0.2459 0.057 Uiso 1 1 calc R U . . .
H26C H 0.0290 0.6583 0.1996 0.057 Uiso 1 1 calc R U . . .
C27 C 0.08736(5) 0.75531(15) 0.17197(5) 0.0382(4) Uani 1 1 d . . . . .
H27A H 0.1127 0.7575 0.1688 0.057 Uiso 1 1 calc R U . . .
H27B H 0.0780 0.8271 0.1715 0.057 Uiso 1 1 calc R U . . .
H27C H 0.0755 0.7146 0.1503 0.057 Uiso 1 1 calc R U . . .
C28 C 0.08359(5) 0.33980(15) 0.15535(6) 0.0425(4) Uani 1 1 d D U . . .
H28A H 0.0581 0.3271 0.1587 0.051 Uiso 0.709(5) 1 calc R U P A 1
H28B H 0.0614 0.3690 0.1420 0.051 Uiso 0.291(5) 1 calc R U P A 2
C29A C 0.10162(11) 0.2358(3) 0.15651(13) 0.0767(14) Uani 0.709(5) 1 d D U P A 1
H29A H 0.0912 0.1913 0.1350 0.115 Uiso 0.709(5) 1 calc R U P A 1
H29B H 0.1267 0.2459 0.1532 0.115 Uiso 0.709(5) 1 calc R U P A 1
H29C H 0.0988 0.2017 0.1820 0.115 Uiso 0.709(5) 1 calc R U P A 1
C30A C 0.08641(12) 0.3895(3) 0.11371(9) 0.0699(12) Uani 0.709(5) 1 d D U P A 1
H30A H 0.0746 0.4580 0.1126 0.105 Uiso 0.709(5) 1 calc R U P A 1
H30B H 0.1112 0.3986 0.1089 0.105 Uiso 0.709(5) 1 calc R U P A 1
H30C H 0.0751 0.3430 0.0934 0.105 Uiso 0.709(5) 1 calc R U P A 1
C29B C 0.0747(4) 0.2370(7) 0.1755(3) 0.093(3) Uani 0.291(5) 1 d D U P A 2
H29D H 0.0577 0.2506 0.1951 0.140 Uiso 0.291(5) 1 calc R U P A 2
H29E H 0.0646 0.1874 0.1556 0.140 Uiso 0.291(5) 1 calc R U P A 2
H29F H 0.0962 0.2068 0.1887 0.140 Uiso 0.291(5) 1 calc R U P A 2
C30B C 0.1092(2) 0.3274(9) 0.1250(3) 0.071(2) Uani 0.291(5) 1 d D U P A 2
H30D H 0.1138 0.3961 0.1133 0.107 Uiso 0.291(5) 1 calc R U P A 2
H30E H 0.1312 0.2987 0.1374 0.107 Uiso 0.291(5) 1 calc R U P A 2
H30F H 0.0997 0.2793 0.1043 0.107 Uiso 0.291(5) 1 calc R U P A 2
C31 C 0.16512(4) 0.41962(12) 0.27567(4) 0.0251(3) Uani 1 1 d . . . . .
H31 H 0.1760 0.4812 0.2903 0.030 Uiso 1 1 calc R U . . .
C32 C 0.19468(5) 0.35913(14) 0.25740(5) 0.0331(4) Uani 1 1 d . . . . .
H32A H 0.1853 0.2937 0.2455 0.050 Uiso 1 1 calc R U . . .
H32B H 0.2133 0.3426 0.2781 0.050 Uiso 1 1 calc R U . . .
H32C H 0.2044 0.4025 0.2369 0.050 Uiso 1 1 calc R U . . .
C33 C 0.14883(5) 0.34931(14) 0.30591(5) 0.0352(4) Uani 1 1 d . . . . .
H33A H 0.1318 0.3900 0.3198 0.053 Uiso 1 1 calc R U . . .
H33B H 0.1673 0.3230 0.3251 0.053 Uiso 1 1 calc R U . . .
H33C H 0.1369 0.2898 0.2922 0.053 Uiso 1 1 calc R U . . .
C34 C 0.16357(3) 0.77571(11) 0.24837(4) 0.0168(2) Uani 1 1 d . . . . .
C35 C 0.18584(4) 0.73627(11) 0.22007(4) 0.0187(3) Uani 1 1 d . . . . .
C36 C 0.19620(4) 0.80107(12) 0.18985(4) 0.0249(3) Uani 1 1 d . . . . .
H36 H 0.2110 0.7730 0.1712 0.030 Uiso 1 1 calc R U . . .
C37 C 0.18563(5) 0.90473(13) 0.18610(4) 0.0280(3) Uani 1 1 d . . . . .
C38 C 0.16622(4) 0.94529(12) 0.21551(4) 0.0262(3) Uani 1 1 d . . . . .
H38 H 0.1598 1.0175 0.2143 0.031 Uiso 1 1 calc R U . . .
C39 C 0.15562(4) 0.88459(11) 0.24675(4) 0.0196(3) Uani 1 1 d . . . . .
C40 C 0.20068(4) 0.62543(11) 0.22092(4) 0.0205(3) Uani 1 1 d . . . . .
H40 H 0.1903 0.5863 0.2428 0.025 Uiso 1 1 calc R U . . .
C41 C 0.19066(4) 0.56687(13) 0.18207(4) 0.0273(3) Uani 1 1 d . . . . .
H41A H 0.1650 0.5670 0.1768 0.041 Uiso 1 1 calc R U . . .
H41B H 0.1991 0.4942 0.1843 0.041 Uiso 1 1 calc R U . . .
H41C H 0.2014 0.6020 0.1603 0.041 Uiso 1 1 calc R U . . .
C42 C 0.24074(4) 0.62722(14) 0.22995(5) 0.0307(3) Uani 1 1 d . . . . .
H42A H 0.2517 0.6605 0.2079 0.046 Uiso 1 1 calc R U . . .
H42B H 0.2495 0.5550 0.2334 0.046 Uiso 1 1 calc R U . . .
H42C H 0.2466 0.6673 0.2543 0.046 Uiso 1 1 calc R U . . .
C43 C 0.19519(6) 0.97139(14) 0.15129(5) 0.0431(5) Uani 1 1 d . . . . .
H43 H 0.2085 0.9254 0.1337 0.052 Uiso 1 1 calc R U . . .
C44 C 0.16235(8) 1.0093(2) 0.12707(6) 0.0737(9) Uani 1 1 d . . . . .
H44A H 0.1479 0.9487 0.1184 0.110 Uiso 1 1 calc R U . . .
H44B H 0.1692 1.0481 0.1038 0.110 Uiso 1 1 calc R U . . .
H44C H 0.1489 1.0557 0.1434 0.110 Uiso 1 1 calc R U . . .
C45 C 0.21944(9) 1.0613(2) 0.16527(7) 0.0805(10) Uani 1 1 d . . . . .
H45A H 0.2075 1.1061 0.1836 0.121 Uiso 1 1 calc R U . . .
H45B H 0.2254 1.1030 0.1424 0.121 Uiso 1 1 calc R U . . .
H45C H 0.2410 1.0326 0.1788 0.121 Uiso 1 1 calc R U . . .
C46 C 0.13606(4) 0.94395(11) 0.27734(4) 0.0213(3) Uani 1 1 d . . . . .
H46 H 0.1322 0.8943 0.2995 0.026 Uiso 1 1 calc R U . . .
C47 C 0.09998(4) 0.98110(14) 0.25975(5) 0.0331(4) Uani 1 1 d . . . . .
H47A H 0.1029 1.0233 0.2360 0.050 Uiso 1 1 calc R U . . .
H47B H 0.0888 1.0239 0.2793 0.050 Uiso 1 1 calc R U . . .
H47C H 0.0852 0.9199 0.2527 0.050 Uiso 1 1 calc R U . . .
C48 C 0.15782(5) 1.03665(12) 0.29468(5) 0.0292(3) Uani 1 1 d . . . . .
H48A H 0.1813 1.0118 0.3043 0.044 Uiso 1 1 calc R U . . .
H48B H 0.1461 1.0675 0.3167 0.044 Uiso 1 1 calc R U . . .
H48C H 0.1600 1.0899 0.2741 0.044 Uiso 1 1 calc R U . . .
C49 C 0.08466(3) 0.73668(11) 0.45712(4) 0.0182(3) Uani 1 1 d . . . . .
C50 C 0.04810(4) 0.75677(12) 0.45103(4) 0.0207(3) Uani 1 1 d . . . . .
C51 C 0.03154(4) 0.81730(13) 0.47854(4) 0.0264(3) Uani 1 1 d . . . . .
H51 H 0.0071 0.8305 0.4740 0.032 Uiso 1 1 calc R U . . .
C52 C 0.04938(4) 0.85889(13) 0.51226(4) 0.0279(3) Uani 1 1 d . . . . .
C53 C 0.08520(4) 0.84031(13) 0.51771(4) 0.0267(3) Uani 1 1 d . . . . .
H53 H 0.0980 0.8682 0.5406 0.032 Uiso 1 1 calc R U . . .
C54 C 0.10320(4) 0.78202(12) 0.49079(4) 0.0207(3) Uani 1 1 d . . . . .
C55 C 0.02583(4) 0.71537(13) 0.41518(4) 0.0228(3) Uani 1 1 d . . . . .
H55 H 0.0394 0.6574 0.4034 0.027 Uiso 1 1 calc R U . . .
C56 C 0.01963(4) 0.80049(14) 0.38362(4) 0.0284(3) Uani 1 1 d . . . . .
H56A H 0.0074 0.8601 0.3947 0.043 Uiso 1 1 calc R U . . .
H56B H 0.0052 0.7719 0.3609 0.043 Uiso 1 1 calc R U . . .
H56C H 0.0423 0.8241 0.3750 0.043 Uiso 1 1 calc R U . . .
C57 C -0.00940(4) 0.66921(15) 0.42579(5) 0.0350(4) Uani 1 1 d . . . . .
H57A H -0.0052 0.6163 0.4467 0.052 Uiso 1 1 calc R U . . .
H57B H -0.0213 0.6363 0.4023 0.052 Uiso 1 1 calc R U . . .
H57C H -0.0242 0.7255 0.4352 0.052 Uiso 1 1 calc R U . . .
C58 C 0.02975(5) 0.91980(16) 0.54234(5) 0.0380(4) Uani 1 1 d . . . . .
H58 H 0.0100 0.9580 0.5274 0.046 Uiso 1 1 calc R U . . .
C59 C 0.01357(6) 0.8436(2) 0.57078(6) 0.0576(6) Uani 1 1 d . . . . .
H59A H -0.0021 0.7946 0.5556 0.086 Uiso 1 1 calc R U . . .
H59B H 0.0001 0.8833 0.5893 0.086 Uiso 1 1 calc R U . . .
H59C H 0.0323 0.8042 0.5856 0.086 Uiso 1 1 calc R U . . .
C60 C 0.05207(7) 1.0005(2) 0.56496(9) 0.0732(8) Uani 1 1 d . . . . .
H60A H 0.0376 1.0397 0.5826 0.110 Uiso 1 1 calc R U . . .
H60B H 0.0619 1.0491 0.5463 0.110 Uiso 1 1 calc R U . . .
H60C H 0.0712 0.9651 0.5807 0.110 Uiso 1 1 calc R U . . .
C61 C 0.14276(4) 0.76909(12) 0.50065(4) 0.0227(3) Uani 1 1 d . . . . .
H61 H 0.1524 0.7290 0.4785 0.027 Uiso 1 1 calc R U . . .
C62 C 0.14995(4) 0.70429(15) 0.53867(4) 0.0323(4) Uani 1 1 d . . . . .
H62A H 0.1409 0.7420 0.5610 0.049 Uiso 1 1 calc R U . . .
H62B H 0.1753 0.6936 0.5438 0.049 Uiso 1 1 calc R U . . .
H62C H 0.1382 0.6359 0.5355 0.049 Uiso 1 1 calc R U . . .
C63 C 0.16200(4) 0.87463(14) 0.50410(5) 0.0312(4) Uani 1 1 d . . . . .
H63A H 0.1585 0.9126 0.4789 0.047 Uiso 1 1 calc R U . . .
H63B H 0.1872 0.8624 0.5104 0.047 Uiso 1 1 calc R U . . .
H63C H 0.1526 0.9166 0.5252 0.047 Uiso 1 1 calc R U . . .
C64 C 0.13157(3) 0.54151(11) 0.45813(4) 0.0167(3) Uani 1 1 d . . . . .
C65 C 0.10743(4) 0.47782(12) 0.47735(4) 0.0216(3) Uani 1 1 d . . . . .
C66 C 0.11969(4) 0.39771(13) 0.50287(4) 0.0261(3) Uani 1 1 d . . . . .
H66 H 0.1031 0.3568 0.5157 0.031 Uiso 1 1 calc R U . . .
C67 C 0.15505(4) 0.37522(12) 0.51034(4) 0.0239(3) Uani 1 1 d . . . . .
C68 C 0.17855(4) 0.43623(12) 0.49127(4) 0.0215(3) Uani 1 1 d . . . . .
H68 H 0.2030 0.4217 0.4957 0.026 Uiso 1 1 calc R U . . .
C69 C 0.16781(3) 0.51856(11) 0.46565(4) 0.0173(3) Uani 1 1 d . . . . .
C70 C 0.06765(4) 0.49310(13) 0.47331(5) 0.0272(3) Uani 1 1 d . . . . .
H70 H 0.0618 0.5429 0.4509 0.033 Uiso 1 1 calc R U . . .
C71 C 0.05526(4) 0.54254(16) 0.51111(5) 0.0358(4) Uani 1 1 d . . . . .
H71A H 0.0607 0.4950 0.5335 0.054 Uiso 1 1 calc R U . . .
H71B H 0.0298 0.5545 0.5077 0.054 Uiso 1 1 calc R U . . .
H71C H 0.0673 0.6098 0.5162 0.054 Uiso 1 1 calc R U . . .
C72 C 0.04774(4) 0.39016(15) 0.46412(5) 0.0359(4) Uani 1 1 d . . . . .
H72A H 0.0573 0.3556 0.4414 0.054 Uiso 1 1 calc R U . . .
H72B H 0.0227 0.4054 0.4578 0.054 Uiso 1 1 calc R U . . .
H72C H 0.0505 0.3436 0.4873 0.054 Uiso 1 1 calc R U . . .
C73 C 0.16724(4) 0.28827(13) 0.53892(5) 0.0305(3) Uani 1 1 d . . . . .
H73 H 0.1931 0.2794 0.5372 0.037 Uiso 1 1 calc R U . . .
C74 C 0.16139(7) 0.31941(19) 0.58123(5) 0.0555(6) Uani 1 1 d . . . . .
H74A H 0.1731 0.3867 0.5875 0.083 Uiso 1 1 calc R U . . .
H74B H 0.1712 0.2651 0.5995 0.083 Uiso 1 1 calc R U . . .
H74C H 0.1361 0.3265 0.5840 0.083 Uiso 1 1 calc R U . . .
C75 C 0.14988(6) 0.18316(16) 0.52835(6) 0.0474(5) Uani 1 1 d . . . . .
H75A H 0.1606 0.1281 0.5456 0.071 Uiso 1 1 calc R U . . .
H75B H 0.1531 0.1662 0.5006 0.071 Uiso 1 1 calc R U . . .
H75C H 0.1247 0.1875 0.5321 0.071 Uiso 1 1 calc R U . . .
C76 C 0.19672(3) 0.57817(11) 0.44672(4) 0.0189(3) Uani 1 1 d . . . . .
H76 H 0.1854 0.6367 0.4306 0.023 Uiso 1 1 calc R U . . .
C77 C 0.21534(4) 0.50670(13) 0.41860(5) 0.0279(3) Uani 1 1 d . . . . .
H77A H 0.2287 0.4526 0.4340 0.042 Uiso 1 1 calc R U . . .
H77B H 0.2314 0.5487 0.4038 0.042 Uiso 1 1 calc R U . . .
H77C H 0.1978 0.4730 0.4000 0.042 Uiso 1 1 calc R U . . .
C78 C 0.22394(4) 0.62691(14) 0.47710(5) 0.0288(3) Uani 1 1 d . . . . .
H78A H 0.2123 0.6779 0.4934 0.043 Uiso 1 1 calc R U . . .
H78B H 0.2422 0.6626 0.4632 0.043 Uiso 1 1 calc R U . . .
H78C H 0.2347 0.5714 0.4941 0.043 Uiso 1 1 calc R U . . .
C1P_1 C -0.01518(18) 0.0215(5) 0.31487(19) 0.0862(18) Uiso 0.5 1 d D U P . .
H1P1_1 H -0.0134 0.0490 0.3420 0.129 Uiso 0.5 1 calc R U P . .
H1P2_1 H -0.0400 0.0130 0.3056 0.129 Uiso 0.5 1 calc R U P . .
H1P3_1 H -0.0033 -0.0468 0.3144 0.129 Uiso 0.5 1 calc R U P . .
C2P_1 C 0.0019(3) 0.0969(7) 0.2883(2) 0.146(3) Uiso 0.5 1 d D U P . .
H2P1_1 H 0.0269 0.1064 0.2981 0.176 Uiso 0.5 1 calc R U P . .
H2P2_1 H -0.0098 0.1662 0.2893 0.176 Uiso 0.5 1 calc R U P . .
C3P_1 C 0.0002(5) 0.0595(6) 0.2461(2) 0.144(2) Uiso 0.5 1 d D U P . .
H3P1_1 H -0.0246 0.0469 0.2362 0.172 Uiso 0.5 1 calc R U P . .
H3P2_1 H 0.0133 -0.0072 0.2443 0.172 Uiso 0.5 1 calc R U P . .
C4P_1 C 0.0160(3) 0.1430(7) 0.2217(3) 0.169(3) Uiso 0.5 1 d D U P . .
H4P1_1 H 0.0011 0.2068 0.2203 0.202 Uiso 0.5 1 calc R U P . .
H4P2_1 H 0.0398 0.1622 0.2333 0.202 Uiso 0.5 1 calc R U P . .
C5P_1 C 0.0178(3) 0.0954(10) 0.1814(3) 0.174(4) Uiso 0.5 1 d D U P . .
H5P1_1 H 0.0281 0.1464 0.1638 0.261 Uiso 0.5 1 calc R U P . .
H5P2_1 H 0.0326 0.0322 0.1834 0.261 Uiso 0.5 1 calc R U P . .
H5P3_1 H -0.0059 0.0765 0.1705 0.261 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 Si4 2.3237(5) . ?
Si1 Si6 2.3655(5) . ?
Si1 Si2 2.4084(5) . ?
Si1 Si3 2.6176(5) . ?
Si2 C19 1.9040(14) . ?
Si2 C34 1.9213(14) . ?
Si2 Si3 2.3422(5) . ?
Si3 Si6 2.3212(5) . ?
Si3 Si4 2.3834(5) . ?
Si4 Si7 2.3548(6) . ?
Si4 Si5 2.3787(5) . ?
Si5 C49 1.9161(14) . ?
Si5 C64 1.9269(14) . ?
Si5 Si6 2.3725(5) . ?
Si6 C4 1.8925(14) . ?
Si7 C1 1.8682(19) . ?
Si7 C3 1.8700(18) . ?
Si7 C2 1.870(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.4166(18) . ?
C4 C9 1.4175(19) . ?
C5 C6 1.390(2) . ?
C5 C10 1.5204(19) . ?
C6 C7 1.389(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.3860(19) . ?
C7 C13 1.5140(19) . ?
C8 C9 1.394(2) . ?
C8 H8 0.9500 . ?
C9 C16 1.5251(18) . ?
C10 C11 1.528(2) . ?
C10 C12 1.5292(19) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.525(2) . ?
C13 C15 1.525(2) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.529(2) . ?
C16 C18 1.535(2) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.4179(19) . ?
C19 C24 1.421(2) . ?
C20 C21 1.391(2) . ?
C20 C25 1.520(2) . ?
C21 C22 1.382(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(2) . ?
C22 C28 1.525(2) . ?
C23 C24 1.397(2) . ?
C23 H23 0.9500 . ?
C24 C31 1.533(2) . ?
C25 C27 1.531(2) . ?
C25 C26 1.532(2) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30B 1.480(6) . ?
C28 C29A 1.490(4) . ?
C28 C29B 1.524(7) . ?
C28 C30A 1.556(4) . ?
C28 H28A 1.0000 . ?
C28 H28B 1.0000 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31 C33 1.527(2) . ?
C31 C32 1.535(2) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.417(2) . ?
C34 C35 1.4203(18) . ?
C35 C36 1.3941(19) . ?
C35 C40 1.518(2) . ?
C36 C37 1.381(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(2) . ?
C37 C43 1.519(2) . ?
C38 C39 1.3939(19) . ?
C38 H38 0.9500 . ?
C39 C46 1.5226(19) . ?
C40 C41 1.533(2) . ?
C40 C42 1.535(2) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.522(3) . ?
C43 C45 1.523(3) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.531(2) . ?
C46 C48 1.532(2) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C54 1.4162(19) . ?
C49 C50 1.4174(18) . ?
C50 C51 1.396(2) . ?
C50 C55 1.520(2) . ?
C51 C52 1.387(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.385(2) . ?
C52 C58 1.522(2) . ?
C53 C54 1.396(2) . ?
C53 H53 0.9500 . ?
C54 C61 1.5292(19) . ?
C55 C56 1.526(2) . ?
C55 C57 1.534(2) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.504(3) . ?
C58 C59 1.529(3) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C63 1.529(2) . ?
C61 C62 1.535(2) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C69 1.4166(18) . ?
C64 C65 1.4213(19) . ?
C65 C66 1.393(2) . ?
C65 C70 1.5254(19) . ?
C66 C67 1.383(2) . ?
C66 H66 0.9500 . ?
C67 C68 1.383(2) . ?
C67 C73 1.518(2) . ?
C68 C69 1.4000(19) . ?
C68 H68 0.9500 . ?
C69 C76 1.5202(19) . ?
C70 C71 1.533(2) . ?
C70 C72 1.533(2) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.519(3) . ?
C73 C75 1.522(3) . ?
C73 H73 1.0000 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.530(2) . ?
C76 C78 1.534(2) . ?
C76 H76 1.0000 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C1P_1 C2P_1 1.4992(10) . ?
C1P_1 H1P1_1 0.9800 . ?
C1P_1 H1P2_1 0.9800 . ?
C1P_1 H1P3_1 0.9800 . ?
C2P_1 C3P_1 1.4997(10) . ?
C2P_1 H2P1_1 0.9900 . ?
C2P_1 H2P2_1 0.9900 . ?
C3P_1 C4P_1 1.5002(10) . ?
C3P_1 H3P1_1 0.9900 . ?
C3P_1 H3P2_1 0.9900 . ?
C4P_1 C5P_1 1.5002(10) . ?
C4P_1 H4P1_1 0.9900 . ?
C4P_1 H4P2_1 0.9900 . ?
C5P_1 H5P1_1 0.9800 . ?
C5P_1 H5P2_1 0.9800 . ?
C5P_1 H5P3_1 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si4 Si1 Si6 78.409(17) . . ?
Si4 Si1 Si2 96.654(18) . . ?
Si6 Si1 Si2 98.103(17) . . ?
Si4 Si1 Si3 57.305(15) . . ?
Si6 Si1 Si3 55.246(14) . . ?
Si2 Si1 Si3 55.364(14) . . ?
C19 Si2 C34 106.80(6) . . ?
C19 Si2 Si3 113.32(4) . . ?
C34 Si2 Si3 128.74(4) . . ?
C19 Si2 Si1 115.39(4) . . ?
C34 Si2 Si1 121.44(4) . . ?
Si3 Si2 Si1 66.856(15) . . ?
Si6 Si3 Si2 101.284(19) . . ?
Si6 Si3 Si4 78.097(17) . . ?
Si2 Si3 Si4 96.843(18) . . ?
Si6 Si3 Si1 56.854(14) . . ?
Si2 Si3 Si1 57.780(14) . . ?
Si4 Si3 Si1 55.135(14) . . ?
Si1 Si4 Si7 123.87(2) . . ?
Si1 Si4 Si5 94.850(18) . . ?
Si7 Si4 Si5 130.83(2) . . ?
Si1 Si4 Si3 67.560(16) . . ?
Si7 Si4 Si3 132.11(2) . . ?
Si5 Si4 Si3 87.683(17) . . ?
C49 Si5 C64 105.45(6) . . ?
C49 Si5 Si6 108.14(5) . . ?
C64 Si5 Si6 129.00(4) . . ?
C49 Si5 Si4 131.08(4) . . ?
C64 Si5 Si4 107.16(4) . . ?
Si6 Si5 Si4 77.198(16) . . ?
C4 Si6 Si3 132.39(4) . . ?
C4 Si6 Si1 123.62(4) . . ?
Si3 Si6 Si1 67.900(16) . . ?
C4 Si6 Si5 130.13(4) . . ?
Si3 Si6 Si5 89.289(18) . . ?
Si1 Si6 Si5 93.924(18) . . ?
C1 Si7 C3 106.15(9) . . ?
C1 Si7 C2 110.72(11) . . ?
C3 Si7 C2 108.72(9) . . ?
C1 Si7 Si4 112.36(6) . . ?
C3 Si7 Si4 106.94(6) . . ?
C2 Si7 Si4 111.66(9) . . ?
Si7 C1 H1A 109.5 . . ?
Si7 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si7 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si7 C2 H2A 109.5 . . ?
Si7 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si7 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si7 C3 H3A 109.5 . . ?
Si7 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si7 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 118.69(12) . . ?
C5 C4 Si6 123.09(10) . . ?
C9 C4 Si6 118.21(9) . . ?
C6 C5 C4 119.35(12) . . ?
C6 C5 C10 117.94(12) . . ?
C4 C5 C10 122.68(12) . . ?
C7 C6 C5 122.32(12) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C8 C7 C6 118.11(13) . . ?
C8 C7 C13 120.68(13) . . ?
C6 C7 C13 121.13(12) . . ?
C7 C8 C9 121.95(13) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C4 119.56(12) . . ?
C8 C9 C16 117.55(12) . . ?
C4 C9 C16 122.88(12) . . ?
C5 C10 C11 110.36(12) . . ?
C5 C10 C12 113.04(11) . . ?
C11 C10 C12 110.23(12) . . ?
C5 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C13 C14 112.30(12) . . ?
C7 C13 C15 109.65(13) . . ?
C14 C13 C15 110.71(14) . . ?
C7 C13 H13 108.0 . . ?
C14 C13 H13 108.0 . . ?
C15 C13 H13 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C16 C17 110.31(11) . . ?
C9 C16 C18 113.31(12) . . ?
C17 C16 C18 109.85(12) . . ?
C9 C16 H16 107.7 . . ?
C17 C16 H16 107.7 . . ?
C18 C16 H16 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 118.10(12) . . ?
C20 C19 Si2 116.46(10) . . ?
C24 C19 Si2 125.38(10) . . ?
C21 C20 C19 120.19(14) . . ?
C21 C20 C25 117.56(13) . . ?
C19 C20 C25 122.24(12) . . ?
C22 C21 C20 122.18(14) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C21 C22 C23 117.61(14) . . ?
C21 C22 C28 120.06(15) . . ?
C23 C22 C28 122.31(16) . . ?
C22 C23 C24 122.85(15) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C23 C24 C19 119.06(13) . . ?
C23 C24 C31 116.17(13) . . ?
C19 C24 C31 124.77(13) . . ?
C20 C25 C27 112.16(13) . . ?
C20 C25 C26 111.52(13) . . ?
C27 C25 C26 111.73(13) . . ?
C20 C25 H25 107.0 . . ?
C27 C25 H25 107.0 . . ?
C26 C25 H25 107.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30B C28 C29B 113.6(7) . . ?
C30B C28 C22 110.7(3) . . ?
C29A C28 C22 115.09(19) . . ?
C29B C28 C22 108.2(4) . . ?
C29A C28 C30A 108.6(3) . . ?
C22 C28 C30A 109.69(19) . . ?
C29A C28 H28A 107.7 . . ?
C22 C28 H28A 107.7 . . ?
C30A C28 H28A 107.7 . . ?
C30B C28 H28B 108.1 . . ?
C29B C28 H28B 108.1 . . ?
C22 C28 H28B 108.1 . . ?
C28 C29A H29A 109.5 . . ?
C28 C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C28 C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28 C30A H30A 109.5 . . ?
C28 C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C28 C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C28 C29B H29D 109.5 . . ?
C28 C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28 C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28 C30B H30D 109.5 . . ?
C28 C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C28 C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C33 C31 C24 110.52(13) . . ?
C33 C31 C32 109.08(13) . . ?
C24 C31 C32 114.26(13) . . ?
C33 C31 H31 107.6 . . ?
C24 C31 H31 107.6 . . ?
C32 C31 H31 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 117.14(12) . . ?
C39 C34 Si2 123.63(10) . . ?
C35 C34 Si2 118.27(10) . . ?
C36 C35 C34 120.31(13) . . ?
C36 C35 C40 115.85(12) . . ?
C34 C35 C40 123.82(12) . . ?
C37 C36 C35 122.26(14) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C36 C37 C38 117.25(13) . . ?
C36 C37 C43 121.18(14) . . ?
C38 C37 C43 121.57(15) . . ?
C37 C38 C39 122.78(14) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 H38 118.6 . . ?
C38 C39 C34 119.76(13) . . ?
C38 C39 C46 115.31(13) . . ?
C34 C39 C46 124.93(12) . . ?
C35 C40 C41 111.51(12) . . ?
C35 C40 C42 110.73(12) . . ?
C41 C40 C42 110.84(12) . . ?
C35 C40 H40 107.9 . . ?
C41 C40 H40 107.9 . . ?
C42 C40 H40 107.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C43 C44 110.96(18) . . ?
C37 C43 C45 110.78(16) . . ?
C44 C43 C45 112.6(2) . . ?
C37 C43 H43 107.4 . . ?
C44 C43 H43 107.4 . . ?
C45 C43 H43 107.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C39 C46 C47 111.22(12) . . ?
C39 C46 C48 111.23(12) . . ?
C47 C46 C48 110.83(13) . . ?
C39 C46 H46 107.8 . . ?
C47 C46 H46 107.8 . . ?
C48 C46 H46 107.8 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 117.90(12) . . ?
C54 C49 Si5 116.10(10) . . ?
C50 C49 Si5 125.99(10) . . ?
C51 C50 C49 119.57(13) . . ?
C51 C50 C55 117.99(12) . . ?
C49 C50 C55 122.44(12) . . ?
C52 C51 C50 122.69(13) . . ?
C52 C51 H51 118.7 . . ?
C50 C51 H51 118.7 . . ?
C53 C52 C51 117.43(13) . . ?
C53 C52 C58 121.97(15) . . ?
C51 C52 C58 120.57(14) . . ?
C52 C53 C54 122.27(14) . . ?
C52 C53 H53 118.9 . . ?
C54 C53 H53 118.9 . . ?
C53 C54 C49 120.08(13) . . ?
C53 C54 C61 116.23(13) . . ?
C49 C54 C61 123.67(12) . . ?
C50 C55 C56 111.08(13) . . ?
C50 C55 C57 113.02(12) . . ?
C56 C55 C57 110.12(12) . . ?
C50 C55 H55 107.5 . . ?
C56 C55 H55 107.5 . . ?
C57 C55 H55 107.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60 C58 C52 113.50(16) . . ?
C60 C58 C59 110.61(18) . . ?
C52 C58 C59 110.04(16) . . ?
C60 C58 H58 107.5 . . ?
C52 C58 H58 107.5 . . ?
C59 C58 H58 107.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C54 C61 C63 112.46(13) . . ?
C54 C61 C62 110.47(12) . . ?
C63 C61 C62 110.69(13) . . ?
C54 C61 H61 107.7 . . ?
C63 C61 H61 107.7 . . ?
C62 C61 H61 107.7 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C69 C64 C65 117.30(12) . . ?
C69 C64 Si5 126.00(10) . . ?
C65 C64 Si5 116.70(10) . . ?
C66 C65 C64 120.13(13) . . ?
C66 C65 C70 115.63(12) . . ?
C64 C65 C70 124.20(13) . . ?
C67 C66 C65 122.72(14) . . ?
C67 C66 H66 118.6 . . ?
C65 C66 H66 118.6 . . ?
C68 C67 C66 117.21(13) . . ?
C68 C67 C73 121.90(13) . . ?
C66 C67 C73 120.88(14) . . ?
C67 C68 C69 122.64(13) . . ?
C67 C68 H68 118.7 . . ?
C69 C68 H68 118.7 . . ?
C68 C69 C64 119.99(12) . . ?
C68 C69 C76 116.54(12) . . ?
C64 C69 C76 123.47(12) . . ?
C65 C70 C71 110.28(13) . . ?
C65 C70 C72 112.54(14) . . ?
C71 C70 C72 109.83(13) . . ?
C65 C70 H70 108.0 . . ?
C71 C70 H70 108.0 . . ?
C72 C70 H70 108.0 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C67 C73 C74 110.54(15) . . ?
C67 C73 C75 112.57(14) . . ?
C74 C73 C75 110.93(17) . . ?
C67 C73 H73 107.5 . . ?
C74 C73 H73 107.5 . . ?
C75 C73 H73 107.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C69 C76 C77 110.69(12) . . ?
C69 C76 C78 113.22(12) . . ?
C77 C76 C78 109.50(12) . . ?
C69 C76 H76 107.7 . . ?
C77 C76 H76 107.7 . . ?
C78 C76 H76 107.7 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C2P_1 C1P_1 H1P1_1 109.5 . . ?
C2P_1 C1P_1 H1P2_1 109.5 . . ?
H1P1_1 C1P_1 H1P2_1 109.5 . . ?
C2P_1 C1P_1 H1P3_1 109.5 . . ?
H1P1_1 C1P_1 H1P3_1 109.5 . . ?
H1P2_1 C1P_1 H1P3_1 109.5 . . ?
C1P_1 C2P_1 C3P_1 112.3(6) . . ?
C1P_1 C2P_1 H2P1_1 109.1 . . ?
C3P_1 C2P_1 H2P1_1 109.2 . . ?
C1P_1 C2P_1 H2P2_1 109.2 . . ?
C3P_1 C2P_1 H2P2_1 109.1 . . ?
H2P1_1 C2P_1 H2P2_1 107.9 . . ?
C2P_1 C3P_1 C4P_1 108.0(6) . . ?
C2P_1 C3P_1 H3P1_1 110.1 . . ?
C4P_1 C3P_1 H3P1_1 110.1 . . ?
C2P_1 C3P_1 H3P2_1 110.1 . . ?
C4P_1 C3P_1 H3P2_1 110.1 . . ?
H3P1_1 C3P_1 H3P2_1 108.4 . . ?
C5P_1 C4P_1 C3P_1 105.4(7) . . ?
C5P_1 C4P_1 H4P1_1 110.7 . . ?
C3P_1 C4P_1 H4P1_1 110.7 . . ?
C5P_1 C4P_1 H4P2_1 110.7 . . ?
C3P_1 C4P_1 H4P2_1 110.7 . . ?
H4P1_1 C4P_1 H4P2_1 108.8 . . ?
C4P_1 C5P_1 H5P1_1 109.5 . . ?
C4P_1 C5P_1 H5P2_1 109.5 . . ?
H5P1_1 C5P_1 H5P2_1 109.5 . . ?
C4P_1 C5P_1 H5P3_1 109.5 . . ?
H5P1_1 C5P_1 H5P3_1 109.5 . . ?
H5P2_1 C5P_1 H5P3_1 109.5 . . ?

_refine_diff_density_max         0.779
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.053

_shelxl_version_number           2014/6


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

data_sh3668
_database_code_depnum_ccdc_archive 'CCDC 1877379'
loop_
_audit_author_name
_audit_author_address
'Volker Huch'
;Uni des Saarlandes
Germany
;
_audit_update_record             
;
2018-11-06 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_sh3668              
;
PROBLEM: Hirshfeld Test Diff for    Si2      --Si7      .        7.7 s.u.
RESPONSE: The significant higher thermal parameter for Si7 results from the degree of freedom for this terminal group.
;
# Added during the CSD deposition process: Tuesday 06 November 2018 01:52 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H124 Si7, C6 H14'
_chemical_formula_sum            'C84 H138 Si7'
_chemical_formula_weight         1344.57

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   21.0070(7)
_cell_length_b                   20.4182(7)
_cell_length_c                   19.9183(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.4324(13)
_cell_angle_gamma                90
_cell_volume                     8505.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    152(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      28.74

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_F_000             2960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.166
_exptl_absorpt_coefficient_mu    0.152
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6844
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      152(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68739
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         0.974
_diffrn_reflns_theta_max         28.755
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             22100
_reflns_number_gt                16441
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0584P)²+5.1392P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22100
_refine_ls_number_parameters     1278
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1319
_refine_ls_wR_factor_gt          0.1158
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.22536(2) 0.51956(2) 0.62247(2) 0.01723(10) Uani 1 1 d . . . . .
Si2 Si 0.27727(2) 0.61798(2) 0.60408(2) 0.01716(10) Uani 1 1 d . . . . .
Si3 Si 0.34350(2) 0.52414(2) 0.59199(2) 0.01631(10) Uani 1 1 d . . . . .
Si4 Si 0.26348(2) 0.45618(2) 0.53754(2) 0.01571(9) Uani 1 1 d . . . . .
Si5 Si 0.28256(2) 0.36858(2) 0.61542(2) 0.01418(9) Uani 1 1 d . . . . .
Si6 Si 0.31076(2) 0.46282(2) 0.68154(2) 0.01643(10) Uani 1 1 d . . . . .
Si7 Si 0.32462(3) 0.69016(3) 0.68758(3) 0.02862(12) Uani 1 1 d . . . . .
C1 C 0.32566(8) 0.47438(8) 0.77620(8) 0.0193(3) Uani 1 1 d . . . . .
C2 C 0.38729(9) 0.48790(9) 0.80798(9) 0.0220(3) Uani 1 1 d . . . . .
C3 C 0.39467(10) 0.50358(10) 0.87633(9) 0.0269(4) Uani 1 1 d . . . . .
C4 C 0.34342(10) 0.50599(10) 0.91521(9) 0.0290(4) Uani 1 1 d . . . . .
C5 C 0.28363(10) 0.48959(10) 0.88436(10) 0.0287(4) Uani 1 1 d . . . . .
C6 C 0.27352(9) 0.47333(9) 0.81649(9) 0.0225(4) Uani 1 1 d . . . . .
C7 C 0.44696(9) 0.48625(10) 0.77025(9) 0.0252(4) Uani 1 1 d . . . . .
C8 C 0.46961(14) 0.55442(13) 0.75414(16) 0.0470(6) Uani 1 1 d . . . . .
C9 C 0.50090(12) 0.44684(15) 0.80746(13) 0.0436(6) Uani 1 1 d . . . . .
C10 C 0.35266(12) 0.52789(12) 0.98836(10) 0.0396(5) Uani 1 1 d . . . . .
C11 C 0.33518(19) 0.59923(16) 0.99388(17) 0.0629(8) Uani 1 1 d . . . . .
C12 C 0.31680(15) 0.48506(18) 1.03507(12) 0.0513(7) Uani 1 1 d . . . . .
C13 C 0.20581(9) 0.45536(9) 0.78941(9) 0.0241(4) Uani 1 1 d . . . . .
C14 C 0.16242(11) 0.51535(11) 0.78783(12) 0.0340(5) Uani 1 1 d . . . . .
C15 C 0.17910(11) 0.39929(11) 0.82950(11) 0.0337(5) Uani 1 1 d . . . . .
C16 C 0.25335(8) 0.45594(8) 0.44192(8) 0.0191(3) Uani 1 1 d . . . . .
C17 C 0.19508(9) 0.47159(9) 0.40428(9) 0.0239(4) Uani 1 1 d . . . . .
C18 C 0.19338(10) 0.47803(10) 0.33412(10) 0.0301(4) Uani 1 1 d . . . . .
C19 C 0.24697(11) 0.46868(10) 0.29975(9) 0.0305(4) Uani 1 1 d . . . . .
C20 C 0.30286(10) 0.45007(9) 0.33644(9) 0.0267(4) Uani 1 1 d . . . . .
C21 C 0.30752(9) 0.44314(8) 0.40657(8) 0.0208(3) Uani 1 1 d . . . . .
C22 C 0.13355(9) 0.48223(10) 0.43700(10) 0.0268(4) Uani 1 1 d . . . . .
C23 C 0.07869(11) 0.44051(13) 0.40447(13) 0.0379(5) Uani 1 1 d . . . . .
C24 C 0.11465(13) 0.55387(12) 0.43509(17) 0.0454(6) Uani 1 1 d . . . . .
C25 C 0.24710(13) 0.48029(12) 0.22398(10) 0.0402(5) Uani 1 1 d . . . . .
C26 C 0.19665(14) 0.44279(13) 0.18267(11) 0.0505(6) Uani 1 1 d . . . . .
H34 H 0.1544 0.4575 0.1935 0.076 Uiso 1 1 calc R U . . .
H35 H 0.2015 0.3960 0.1927 0.076 Uiso 1 1 calc R U . . .
H36 H 0.2008 0.4503 0.1347 0.076 Uiso 1 1 calc R U . . .
C27 C 0.2451(2) 0.55300(14) 0.20952(13) 0.0603(9) Uani 1 1 d . . . . .
C28 C 0.37213(9) 0.42248(9) 0.44070(9) 0.0221(4) Uani 1 1 d . . . . .
C29 C 0.42198(10) 0.47646(10) 0.43655(11) 0.0297(4) Uani 1 1 d . . . . .
C30 C 0.39648(11) 0.35875(10) 0.41197(11) 0.0310(4) Uani 1 1 d . . . . .
C31 C 0.23269(8) 0.66547(8) 0.53200(8) 0.0180(3) Uani 1 1 d . . . . .
C32 C 0.17208(8) 0.69158(9) 0.54274(9) 0.0219(3) Uani 1 1 d . . . . .
C33 C 0.13518(9) 0.72200(10) 0.48976(10) 0.0272(4) Uani 1 1 d . . . . .
C34 C 0.15594(9) 0.72877(10) 0.42657(10) 0.0287(4) Uani 1 1 d . . . . .
C35 C 0.21634(9) 0.70543(10) 0.41705(10) 0.0282(4) Uani 1 1 d . . . . .
C36 C 0.25488(8) 0.67389(9) 0.46774(9) 0.0211(3) Uani 1 1 d . . . . .
C37 C 0.14288(9) 0.68617(10) 0.60973(10) 0.0284(4) Uani 1 1 d . . . . .
C38 C 0.11668(14) 0.75189(14) 0.63203(13) 0.0442(6) Uani 1 1 d . . . . .
C39 C 0.08995(11) 0.63488(13) 0.60660(13) 0.0398(5) Uani 1 1 d . . . . .
C40 C 0.11233(11) 0.75776(12) 0.36899(11) 0.0367(5) Uani 1 1 d . . . . .
C41 C 0.14557(14) 0.80903(14) 0.32966(15) 0.0500(6) Uani 1 1 d . . . . .
C42 C 0.08549(13) 0.70411(14) 0.32189(13) 0.0461(6) Uani 1 1 d . . . . .
C43 C 0.32117(9) 0.65172(10) 0.45314(9) 0.0258(4) Uani 1 1 d . . . . .
C44 C 0.36864(12) 0.70608(19) 0.46950(18) 0.0831(13) Uani 1 1 d . . . . .
H44A H 0.4120 0.6898 0.4655 0.125 Uiso 1 1 calc R U . . .
H44B H 0.3653 0.7214 0.5157 0.125 Uiso 1 1 calc R U . . .
H44C H 0.3595 0.7424 0.4379 0.125 Uiso 1 1 calc R U . . .
C45 C 0.32533(11) 0.62771(12) 0.38179(11) 0.0338(5) Uani 1 1 d . . . . .
C46 C 0.40897(12) 0.70530(13) 0.66862(13) 0.0485(6) Uani 1 1 d . . . . .
H70 H 0.4092 0.7367 0.6314 0.073 Uiso 1 1 calc R U . . .
H71 H 0.4283 0.6640 0.6558 0.073 Uiso 1 1 calc R U . . .
H72 H 0.4336 0.7231 0.7087 0.073 Uiso 1 1 calc R U . . .
C47 C 0.28385(18) 0.77181(13) 0.68361(17) 0.0559(8) Uani 1 1 d . . . . .
C48 C 0.32158(14) 0.65674(13) 0.77426(11) 0.0394(5) Uani 1 1 d . . . . .
C49 C 0.22127(8) 0.32028(8) 0.66146(8) 0.0158(3) Uani 1 1 d . . . . .
C50 C 0.15376(8) 0.32312(8) 0.64904(8) 0.0180(3) Uani 1 1 d . . . . .
C51 C 0.11564(8) 0.28475(9) 0.68688(9) 0.0213(3) Uani 1 1 d . . . . .
C52 C 0.14114(8) 0.24188(9) 0.73646(9) 0.0210(3) Uani 1 1 d . . . . .
C53 C 0.20664(8) 0.23894(9) 0.74835(9) 0.0199(3) Uani 1 1 d . . . . .
C54 C 0.24706(8) 0.27747(8) 0.71291(8) 0.0167(3) Uani 1 1 d . . . . .
C55 C 0.11856(8) 0.36597(9) 0.59511(9) 0.0227(4) Uani 1 1 d . . . . .
C56 C 0.08180(10) 0.42078(11) 0.62601(12) 0.0325(4) Uani 1 1 d . . . . .
C57 C 0.07296(10) 0.32645(12) 0.54628(11) 0.0315(4) Uani 1 1 d . . . . .
C58 C 0.09815(9) 0.20074(10) 0.77721(10) 0.0283(4) Uani 1 1 d . . . . .
C59 C 0.06237(10) 0.24350(12) 0.82326(11) 0.0345(5) Uani 1 1 d . . . . .
C60 C 0.05132(12) 0.15926(12) 0.73217(14) 0.0415(5) Uani 1 1 d . . . . .
C61 C 0.31865(8) 0.26967(9) 0.73212(9) 0.0203(3) Uani 1 1 d . . . . .
C62 C 0.33751(10) 0.28898(11) 0.80545(10) 0.0287(4) Uani 1 1 d . . . . .
C63 C 0.34048(10) 0.20012(10) 0.71740(11) 0.0298(4) Uani 1 1 d . . . . .
C64 C 0.33635(8) 0.30542(8) 0.57794(8) 0.0157(3) Uani 1 1 d . . . . .
C65 C 0.30572(8) 0.26079(8) 0.53122(8) 0.0168(3) Uani 1 1 d . . . . .
C66 C 0.34122(8) 0.21325(9) 0.50063(9) 0.0202(3) Uani 1 1 d . . . . .
C67 C 0.40685(8) 0.20845(9) 0.51412(9) 0.0215(3) Uani 1 1 d . . . . .
C68 C 0.43684(8) 0.25237(9) 0.55996(9) 0.0213(3) Uani 1 1 d . . . . .
C69 C 0.40349(8) 0.29994(8) 0.59230(8) 0.0174(3) Uani 1 1 d . . . . .
C70 C 0.23386(8) 0.26081(9) 0.51186(9) 0.0191(3) Uani 1 1 d . . . . .
C71 C 0.20348(10) 0.19733(11) 0.53409(12) 0.0322(4) Uani 1 1 d . . . . .
C72 C 0.21760(10) 0.27299(11) 0.43657(10) 0.0276(4) Uani 1 1 d . . . . .
C73 C 0.44488(9) 0.15716(10) 0.48015(10) 0.0282(4) Uani 1 1 d . . . . .
C74 C 0.49521(11) 0.18892(13) 0.44019(13) 0.0382(5) Uani 1 1 d . . . . .
C75 C 0.47564(13) 0.10861(12) 0.53116(15) 0.0449(6) Uani 1 1 d . . . . .
C76 C 0.44248(8) 0.34401(9) 0.64221(9) 0.0203(3) Uani 1 1 d . . . . .
C77 C 0.47798(9) 0.39628(10) 0.60612(11) 0.0262(4) Uani 1 1 d . . . . .
C78 C 0.48914(11) 0.30543(11) 0.69078(11) 0.0316(4) Uani 1 1 d . . . . .
H1 H 0.4390(11) 0.5134(11) 0.8964(11) 0.029(6) Uiso 1 1 d . . . . .
H2 H 0.2473(11) 0.4915(11) 0.9094(11) 0.029(6) Uiso 1 1 d . . . . .
H3 H 0.4371(10) 0.4653(11) 0.7288(12) 0.030(6) Uiso 1 1 d . . . . .
H4 H 0.5096(15) 0.5526(15) 0.7286(15) 0.069(9) Uiso 1 1 d . . . . .
H5 H 0.4799(12) 0.5759(13) 0.7926(13) 0.039(7) Uiso 1 1 d . . . . .
H6 H 0.4334(16) 0.5808(17) 0.7287(16) 0.077(10) Uiso 1 1 d . . . . .
H7 H 0.4853(14) 0.4027(16) 0.8189(15) 0.064(9) Uiso 1 1 d . . . . .
H8 H 0.5155(13) 0.4676(14) 0.8486(15) 0.057(8) Uiso 1 1 d . . . . .
H9 H 0.5374(14) 0.4442(14) 0.7801(14) 0.058(8) Uiso 1 1 d . . . . .
H10 H 0.4009(12) 0.5238(12) 1.0040(12) 0.043(7) Uiso 1 1 d . . . . .
H11 H 0.3551(15) 0.6281(16) 0.9642(16) 0.070(10) Uiso 1 1 d . . . . .
H12 H 0.3409(15) 0.6143(16) 1.0417(17) 0.076(10) Uiso 1 1 d . . . . .
H13 H 0.2875(14) 0.6066(14) 0.9813(14) 0.054(8) Uiso 1 1 d . . . . .
H14 H 0.3266(17) 0.4363(19) 1.0302(17) 0.090(12) Uiso 1 1 d . . . . .
H15 H 0.3279(14) 0.4974(15) 1.0820(16) 0.063(9) Uiso 1 1 d . . . . .
H16 H 0.2741(15) 0.4940(15) 1.0268(15) 0.062(9) Uiso 1 1 d . . . . .
H17 H 0.2064(8) 0.4402(9) 0.7444(9) 0.011(4) Uiso 1 1 d . . . . .
H18 H 0.1780(11) 0.5520(12) 0.7610(11) 0.033(6) Uiso 1 1 d . . . . .
H19 H 0.1616(11) 0.5318(12) 0.8331(13) 0.041(7) Uiso 1 1 d . . . . .
H20 H 0.1196(12) 0.5034(11) 0.7691(12) 0.035(6) Uiso 1 1 d . . . . .
H21 H 0.1377(13) 0.3874(13) 0.8065(13) 0.046(7) Uiso 1 1 d . . . . .
H22 H 0.2105(13) 0.3605(14) 0.8299(14) 0.060(8) Uiso 1 1 d . . . . .
H23 H 0.1759(11) 0.4107(11) 0.8751(12) 0.034(6) Uiso 1 1 d . . . . .
H24 H 0.1413(10) 0.4699(10) 0.4821(11) 0.026(5) Uiso 1 1 d . . . . .
H25 H 0.0908(12) 0.3940(14) 0.4059(12) 0.043(7) Uiso 1 1 d . . . . .
H26 H 0.0675(14) 0.4556(15) 0.3574(16) 0.065(9) Uiso 1 1 d . . . . .
H27 H 0.0431(11) 0.4467(11) 0.4279(11) 0.026(5) Uiso 1 1 d . . . . .
H28 H 0.1073(14) 0.5668(15) 0.3882(16) 0.067(10) Uiso 1 1 d . . . . .
H29 H 0.0793(12) 0.5601(12) 0.4577(12) 0.039(7) Uiso 1 1 d . . . . .
H30 H 0.1490(14) 0.5819(14) 0.4576(14) 0.057(8) Uiso 1 1 d . . . . .
H31 H 0.1529(10) 0.4901(10) 0.3134(11) 0.026(5) Uiso 1 1 d . . . . .
H32 H 0.3414(10) 0.4424(10) 0.3114(11) 0.028(6) Uiso 1 1 d . . . . .
H33 H 0.2838(18) 0.4517(18) 0.1983(18) 0.099(12) Uiso 1 1 d . . . . .
H37 H 0.2480(13) 0.5603(14) 0.1618(16) 0.061(8) Uiso 1 1 d . . . . .
H38 H 0.2853(17) 0.5737(18) 0.2341(18) 0.089(12) Uiso 1 1 d . . . . .
H39 H 0.2077(17) 0.5703(17) 0.2231(17) 0.078(12) Uiso 1 1 d . . . . .
H40 H 0.3673(9) 0.4135(10) 0.4871(10) 0.021(5) Uiso 1 1 d . . . . .
H41 H 0.4101(11) 0.5168(12) 0.4590(12) 0.039(6) Uiso 1 1 d . . . . .
H42 H 0.4279(11) 0.4862(12) 0.3889(12) 0.037(6) Uiso 1 1 d . . . . .
H43 H 0.4648(12) 0.4616(12) 0.4582(12) 0.043(7) Uiso 1 1 d . . . . .
H44 H 0.3659(12) 0.3247(13) 0.4128(12) 0.043(7) Uiso 1 1 d . . . . .
H45 H 0.4036(11) 0.3648(12) 0.3638(13) 0.040(7) Uiso 1 1 d . . . . .
H46 H 0.4383(13) 0.3445(13) 0.4371(13) 0.051(7) Uiso 1 1 d . . . . .
H47 H 0.0919(10) 0.7382(10) 0.4984(10) 0.024(5) Uiso 1 1 d . . . . .
H48 H 0.2304(10) 0.7108(11) 0.3755(11) 0.029(6) Uiso 1 1 d . . . . .
H49 H 0.1765(10) 0.6723(10) 0.6449(11) 0.026(5) Uiso 1 1 d . . . . .
H50 H 0.1491(14) 0.7857(14) 0.6282(14) 0.054(8) Uiso 1 1 d . . . . .
H51 H 0.1061(12) 0.7488(12) 0.6780(13) 0.045(7) Uiso 1 1 d . . . . .
H52 H 0.0770(13) 0.7641(13) 0.6025(13) 0.051(7) Uiso 1 1 d . . . . .
H53 H 0.0550(12) 0.6493(12) 0.5743(13) 0.042(7) Uiso 1 1 d . . . . .
H54 H 0.0724(12) 0.6300(12) 0.6487(13) 0.046(7) Uiso 1 1 d . . . . .
H55 H 0.1044(12) 0.5938(14) 0.5953(13) 0.046(7) Uiso 1 1 d . . . . .
H56 H 0.0751(12) 0.7795(13) 0.3896(12) 0.046(7) Uiso 1 1 d . . . . .
H57 H 0.0579(15) 0.6730(16) 0.3501(16) 0.074(10) Uiso 1 1 d . . . . .
H58 H 0.1213(14) 0.6841(15) 0.3008(14) 0.061(9) Uiso 1 1 d . . . . .
H59 H 0.0550(14) 0.7245(14) 0.2817(14) 0.060(8) Uiso 1 1 d . . . . .
H60 H 0.1821(16) 0.7861(17) 0.3027(17) 0.084(11) Uiso 1 1 d . . . . .
H61 H 0.1130(15) 0.8307(15) 0.2956(15) 0.067(9) Uiso 1 1 d . . . . .
H62 H 0.1628(16) 0.8412(17) 0.3650(17) 0.081(11) Uiso 1 1 d . . . . .
H63 H 0.3310(12) 0.6133(13) 0.4821(13) 0.045(7) Uiso 1 1 d . . . . .
H67 H 0.3676(11) 0.6087(12) 0.3768(11) 0.035(6) Uiso 1 1 d . . . . .
H68 H 0.2953(14) 0.5977(15) 0.3669(14) 0.061(9) Uiso 1 1 d . . . . .
H69 H 0.3187(13) 0.6614(14) 0.3509(14) 0.051(8) Uiso 1 1 d . . . . .
H73 H 0.3128(15) 0.8013(17) 0.7060(16) 0.072(10) Uiso 1 1 d . . . . .
H74 H 0.2427(18) 0.7689(17) 0.7033(18) 0.087(12) Uiso 1 1 d . . . . .
H75 H 0.2787(14) 0.7846(16) 0.6380(17) 0.070(10) Uiso 1 1 d . . . . .
H76 H 0.2811(17) 0.6503(16) 0.7858(16) 0.078(11) Uiso 1 1 d . . . . .
H77 H 0.3423(14) 0.6169(15) 0.7798(14) 0.058(8) Uiso 1 1 d . . . . .
H78 H 0.3430(14) 0.6853(15) 0.8045(15) 0.062(9) Uiso 1 1 d . . . . .
H79 H 0.0703(10) 0.2879(10) 0.6778(10) 0.019(5) Uiso 1 1 d . . . . .
H80 H 0.2251(9) 0.2093(10) 0.7809(10) 0.018(5) Uiso 1 1 d . . . . .
H81 H 0.1488(10) 0.3857(10) 0.5688(11) 0.026(5) Uiso 1 1 d . . . . .
H82 H 0.1121(13) 0.4472(13) 0.6580(14) 0.052(8) Uiso 1 1 d . . . . .
H83 H 0.0501(12) 0.4037(12) 0.6506(12) 0.040(7) Uiso 1 1 d . . . . .
H84 H 0.0623(13) 0.4516(14) 0.5916(14) 0.053(8) Uiso 1 1 d . . . . .
H85 H 0.0927(13) 0.2913(14) 0.5241(13) 0.050(7) Uiso 1 1 d . . . . .
H86 H 0.0385(11) 0.3016(12) 0.5690(12) 0.038(6) Uiso 1 1 d . . . . .
H87 H 0.0497(11) 0.3544(11) 0.5129(12) 0.034(6) Uiso 1 1 d . . . . .
H88 H 0.1255(10) 0.1730(10) 0.8055(10) 0.023(5) Uiso 1 1 d . . . . .
H89 H 0.0312(11) 0.2744(11) 0.7980(11) 0.034(6) Uiso 1 1 d . . . . .
H90 H 0.0402(12) 0.2185(13) 0.8521(13) 0.047(7) Uiso 1 1 d . . . . .
H91 H 0.0907(13) 0.2704(13) 0.8515(13) 0.046(7) Uiso 1 1 d . . . . .
H92 H 0.0287(13) 0.1308(13) 0.7579(13) 0.051(7) Uiso 1 1 d . . . . .
H93 H 0.0200(13) 0.1892(14) 0.7000(14) 0.055(8) Uiso 1 1 d . . . . .
H94 H 0.0743(13) 0.1307(13) 0.7065(13) 0.048(8) Uiso 1 1 d . . . . .
H95 H 0.3404(9) 0.2993(9) 0.7054(9) 0.015(5) Uiso 1 1 d . . . . .
H96 H 0.3174(11) 0.2596(11) 0.8348(11) 0.031(6) Uiso 1 1 d . . . . .
H97 H 0.3836(11) 0.2851(11) 0.8155(11) 0.035(6) Uiso 1 1 d . . . . .
H98 H 0.3265(12) 0.3342(14) 0.8139(13) 0.049(7) Uiso 1 1 d . . . . .
H99 H 0.3846(12) 0.1956(12) 0.7312(12) 0.042(7) Uiso 1 1 d . . . . .
H100 H 0.3185(11) 0.1664(11) 0.7447(11) 0.033(6) Uiso 1 1 d . . . . .
H101 H 0.3316(11) 0.1884(12) 0.6693(13) 0.041(7) Uiso 1 1 d . . . . .
H102 H 0.3177(9) 0.1822(10) 0.4682(10) 0.022(5) Uiso 1 1 d . . . . .
H103 H 0.4823(10) 0.2499(10) 0.5704(10) 0.024(5) Uiso 1 1 d . . . . .
H104 H 0.2171(9) 0.2969(10) 0.5346(10) 0.017(5) Uiso 1 1 d . . . . .
H105 H 0.2097(12) 0.1919(13) 0.5818(14) 0.045(7) Uiso 1 1 d . . . . .
H106 H 0.2217(11) 0.1573(13) 0.5113(12) 0.041(7) Uiso 1 1 d . . . . .
H107 H 0.1574(13) 0.1966(13) 0.5227(13) 0.047(7) Uiso 1 1 d . . . . .
H108 H 0.1727(13) 0.2764(12) 0.4267(12) 0.044(7) Uiso 1 1 d . . . . .
H109 H 0.2394(12) 0.3105(12) 0.4223(12) 0.039(6) Uiso 1 1 d . . . . .
H110 H 0.2299(11) 0.2351(12) 0.4100(12) 0.036(6) Uiso 1 1 d . . . . .
H111 H 0.4149(10) 0.1335(11) 0.4492(11) 0.028(6) Uiso 1 1 d . . . . .
H112 H 0.4762(12) 0.2208(13) 0.4042(13) 0.047(7) Uiso 1 1 d . . . . .
H113 H 0.5173(13) 0.1553(14) 0.4179(14) 0.056(8) Uiso 1 1 d . . . . .
H114 H 0.5248(12) 0.2118(12) 0.4689(12) 0.041(7) Uiso 1 1 d . . . . .
H115 H 0.4946(14) 0.0732(15) 0.5083(14) 0.060(8) Uiso 1 1 d . . . . .
H116 H 0.5079(14) 0.1288(14) 0.5610(14) 0.055(8) Uiso 1 1 d . . . . .
H117 H 0.4441(12) 0.0917(13) 0.5587(13) 0.042(7) Uiso 1 1 d . . . . .
H118 H 0.4128(9) 0.3662(9) 0.6687(9) 0.016(5) Uiso 1 1 d . . . . .
H119 H 0.4494(11) 0.4235(12) 0.5782(12) 0.036(6) Uiso 1 1 d . . . . .
H120 H 0.5058(11) 0.3765(12) 0.5771(12) 0.035(6) Uiso 1 1 d . . . . .
H121 H 0.5018(11) 0.4234(12) 0.6375(12) 0.037(6) Uiso 1 1 d . . . . .
H122 H 0.5219(13) 0.2879(13) 0.6684(13) 0.047(7) Uiso 1 1 d . . . . .
H123 H 0.5111(12) 0.3345(13) 0.7253(12) 0.043(7) Uiso 1 1 d . . . . .
H124 H 0.4685(12) 0.2725(12) 0.7135(12) 0.039(7) Uiso 1 1 d . . . . .
C79A C 1.0366(4) 0.5812(4) 0.1980(4) 0.085(2) Uiso 0.551(4) 1 d D U P A 1
H79A H 1.0679 0.5709 0.2361 0.127 Uiso 0.551(4) 1 calc R U P A 1
H79B H 1.0560 0.6108 0.1669 0.127 Uiso 0.551(4) 1 calc R U P A 1
H79C H 0.9993 0.6024 0.2145 0.127 Uiso 0.551(4) 1 calc R U P A 1
C80A C 1.0156(3) 0.5177(3) 0.1608(3) 0.0761(15) Uiso 0.551(4) 1 d D U P A 1
H80A H 1.0538 0.4961 0.1455 0.091 Uiso 0.551(4) 1 calc R U P A 1
H80B H 0.9972 0.4878 0.1930 0.091 Uiso 0.551(4) 1 calc R U P A 1
C81A C 0.9686(3) 0.5269(3) 0.1024(3) 0.0758(15) Uiso 0.551(4) 1 d D U P A 1
H81A H 0.9314 0.5510 0.1172 0.091 Uiso 0.551(4) 1 calc R U P A 1
H81B H 0.9879 0.5546 0.0690 0.091 Uiso 0.551(4) 1 calc R U P A 1
C82A C 0.9455(3) 0.4661(3) 0.0691(3) 0.0763(17) Uiso 0.551(4) 1 d D U P A 1
H82A H 0.9292 0.4368 0.1032 0.092 Uiso 0.551(4) 1 calc R U P A 1
H82B H 0.9819 0.4438 0.0507 0.092 Uiso 0.551(4) 1 calc R U P A 1
C83A C 0.8925(3) 0.4766(3) 0.0120(3) 0.0793(18) Uiso 0.551(4) 1 d D U P A 1
H83A H 0.8556 0.4977 0.0306 0.095 Uiso 0.551(4) 1 calc R U P A 1
H83B H 0.9083 0.5070 -0.0215 0.095 Uiso 0.551(4) 1 calc R U P A 1
C84A C 0.8698(5) 0.4130(5) -0.0242(5) 0.123(3) Uiso 0.551(4) 1 d D U P A 1
H84A H 0.8361 0.4231 -0.0601 0.185 Uiso 0.551(4) 1 calc R U P A 1
H84B H 0.9059 0.3923 -0.0438 0.185 Uiso 0.551(4) 1 calc R U P A 1
H84C H 0.8531 0.3830 0.0083 0.185 Uiso 0.551(4) 1 calc R U P A 1
C79B C 1.0234(5) 0.5489(6) 0.2135(5) 0.096(3) Uiso 0.449(4) 1 d D U P A 2
H79D H 0.9906 0.5642 0.2417 0.144 Uiso 0.449(4) 1 calc R U P A 2
H79E H 1.0212 0.5012 0.2094 0.144 Uiso 0.449(4) 1 calc R U P A 2
H79F H 1.0658 0.5617 0.2342 0.144 Uiso 0.449(4) 1 calc R U P A 2
C80B C 1.0112(5) 0.5821(6) 0.1385(5) 0.109(2) Uiso 0.449(4) 1 d D U P A 2
H80C H 0.9674 0.5700 0.1198 0.131 Uiso 0.449(4) 1 calc R U P A 2
H80D H 1.0118 0.6302 0.1446 0.131 Uiso 0.449(4) 1 calc R U P A 2
C81B C 1.0519(5) 0.5675(6) 0.0901(5) 0.114(2) Uiso 0.449(4) 1 d D U P A 2
H81C H 1.0558 0.5193 0.0867 0.136 Uiso 0.449(4) 1 calc R U P A 2
H81D H 1.0948 0.5852 0.1047 0.136 Uiso 0.449(4) 1 calc R U P A 2
C82B C 1.0305(6) 0.5938(8) 0.0236(6) 0.157(4) Uiso 0.449(4) 1 d D U P A 2
H82C H 1.0263 0.6420 0.0269 0.188 Uiso 0.449(4) 1 calc R U P A 2
H82D H 0.9877 0.5758 0.0088 0.188 Uiso 0.449(4) 1 calc R U P A 2
C83B C 1.0761(7) 0.5776(9) -0.0291(8) 0.176(4) Uiso 0.449(4) 1 d D U P A 2
H83C H 1.0646 0.6057 -0.0689 0.212 Uiso 0.449(4) 1 calc R U P A 2
H83D H 1.0681 0.5317 -0.0435 0.212 Uiso 0.449(4) 1 calc R U P A 2
C84B C 1.1490(8) 0.5852(11) -0.0092(11) 0.218(8) Uiso 0.449(4) 1 d D U P A 2
H84D H 1.1725 0.5732 -0.0476 0.327 Uiso 0.449(4) 1 calc R U P A 2
H84E H 1.1585 0.6308 0.0035 0.327 Uiso 0.449(4) 1 calc R U P A 2
H84F H 1.1620 0.5565 0.0290 0.327 Uiso 0.449(4) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 Si4 2.3312(6) . ?
Si1 Si2 2.3318(7) . ?
Si1 Si6 2.3547(6) . ?
Si1 Si3 2.6118(6) . ?
Si2 C31 1.9036(17) . ?
Si2 Si7 2.3696(7) . ?
Si2 Si3 2.3932(7) . ?
Si3 Si6 2.3354(6) . ?
Si3 Si4 2.3627(6) . ?
Si4 C16 1.8962(17) . ?
Si4 Si5 2.3768(6) . ?
Si5 C64 1.9121(17) . ?
Si5 C49 1.9222(16) . ?
Si5 Si6 2.3750(6) . ?
Si6 C1 1.8967(17) . ?
Si7 C48 1.863(2) . ?
Si7 C46 1.872(3) . ?
Si7 C47 1.873(3) . ?
C1 C2 1.413(2) . ?
C1 C6 1.418(2) . ?
C2 C3 1.393(3) . ?
C2 C7 1.522(3) . ?
C3 C4 1.385(3) . ?
C3 H1 1.00(2) . ?
C4 C5 1.386(3) . ?
C4 C10 1.519(3) . ?
C5 C6 1.389(3) . ?
C5 H2 0.95(2) . ?
C6 C13 1.518(3) . ?
C7 C8 1.515(3) . ?
C7 C9 1.524(3) . ?
C7 H3 0.94(2) . ?
C8 H4 1.02(3) . ?
C8 H5 0.89(3) . ?
C8 H6 1.03(3) . ?
C9 H7 0.99(3) . ?
C9 H8 0.95(3) . ?
C9 H9 0.98(3) . ?
C10 C11 1.509(4) . ?
C10 C12 1.527(3) . ?
C10 H10 1.03(2) . ?
C11 H11 0.96(3) . ?
C11 H12 1.00(3) . ?
C11 H13 1.02(3) . ?
C12 H14 1.02(4) . ?
C12 H15 0.97(3) . ?
C12 H16 0.91(3) . ?
C13 C14 1.525(3) . ?
C13 C15 1.532(3) . ?
C13 H17 0.950(18) . ?
C14 H18 0.99(2) . ?
C14 H19 0.96(3) . ?
C14 H20 0.97(2) . ?
C15 H21 0.97(3) . ?
C15 H22 1.03(3) . ?
C15 H23 0.95(2) . ?
C16 C17 1.410(2) . ?
C16 C21 1.418(2) . ?
C17 C18 1.401(3) . ?
C17 C22 1.517(3) . ?
C18 C19 1.385(3) . ?
C18 H31 0.94(2) . ?
C19 C20 1.376(3) . ?
C19 C25 1.528(3) . ?
C20 C21 1.398(2) . ?
C20 H32 1.00(2) . ?
C21 C28 1.519(3) . ?
C22 C24 1.515(3) . ?
C22 C23 1.527(3) . ?
C22 H24 0.93(2) . ?
C23 H25 0.98(3) . ?
C23 H26 0.99(3) . ?
C23 H27 0.93(2) . ?
C24 H28 0.97(3) . ?
C24 H29 0.91(3) . ?
C24 H30 0.99(3) . ?
C25 C26 1.490(3) . ?
C25 C27 1.512(4) . ?
C25 H33 1.13(4) . ?
C26 H34 0.9800 . ?
C26 H35 0.9800 . ?
C26 H36 0.9800 . ?
C27 H37 0.97(3) . ?
C27 H38 1.03(4) . ?
C27 H39 0.92(3) . ?
C28 C29 1.528(3) . ?
C28 C30 1.529(3) . ?
C28 H40 0.96(2) . ?
C29 H41 0.98(3) . ?
C29 H42 0.99(2) . ?
C29 H43 1.01(3) . ?
C30 H44 0.95(3) . ?
C30 H45 0.99(2) . ?
C30 H46 1.01(3) . ?
C31 C36 1.414(2) . ?
C31 C32 1.415(2) . ?
C32 C33 1.395(3) . ?
C32 C37 1.524(2) . ?
C33 C34 1.377(3) . ?
C33 H47 1.00(2) . ?
C34 C35 1.385(3) . ?
C34 C40 1.519(3) . ?
C35 C36 1.391(3) . ?
C35 H48 0.91(2) . ?
C36 C43 1.518(2) . ?
C37 C39 1.524(3) . ?
C37 C38 1.532(3) . ?
C37 H49 0.99(2) . ?
C38 H50 0.98(3) . ?
C38 H51 0.96(3) . ?
C38 H52 1.00(3) . ?
C39 H53 0.97(3) . ?
C39 H54 0.95(3) . ?
C39 H55 0.93(3) . ?
C40 C42 1.516(4) . ?
C40 C41 1.517(3) . ?
C40 H56 1.02(3) . ?
C41 H60 1.08(4) . ?
C41 H61 1.02(3) . ?
C41 H62 1.00(3) . ?
C42 H57 1.06(3) . ?
C42 H58 0.98(3) . ?
C42 H59 1.06(3) . ?
C43 C44 1.507(3) . ?
C43 C45 1.514(3) . ?
C43 H63 0.98(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H67 0.98(2) . ?
C45 H68 0.91(3) . ?
C45 H69 0.92(3) . ?
C46 H70 0.9800 . ?
C46 H71 0.9800 . ?
C46 H72 0.9800 . ?
C47 H73 0.94(3) . ?
C47 H74 0.98(4) . ?
C47 H75 0.94(3) . ?
C48 H76 0.91(3) . ?
C48 H77 0.92(3) . ?
C48 H78 0.92(3) . ?
C49 C54 1.415(2) . ?
C49 C50 1.418(2) . ?
C50 C51 1.392(2) . ?
C50 C55 1.522(2) . ?
C51 C52 1.389(2) . ?
C51 H79 0.96(2) . ?
C52 C53 1.375(2) . ?
C52 C58 1.523(2) . ?
C53 C54 1.397(2) . ?
C53 H80 0.94(2) . ?
C54 C61 1.525(2) . ?
C55 C56 1.522(3) . ?
C55 C57 1.529(3) . ?
C55 H81 0.95(2) . ?
C56 H82 1.01(3) . ?
C56 H83 0.93(3) . ?
C56 H84 0.99(3) . ?
C57 H85 0.96(3) . ?
C57 H86 1.02(2) . ?
C57 H87 0.97(2) . ?
C58 C59 1.516(3) . ?
C58 C60 1.524(3) . ?
C58 H88 0.95(2) . ?
C59 H89 1.01(2) . ?
C59 H90 0.93(3) . ?
C59 H91 0.95(3) . ?
C60 H92 0.93(3) . ?
C60 H93 1.07(3) . ?
C60 H94 0.94(3) . ?
C61 C62 1.529(3) . ?
C61 C63 1.529(3) . ?
C61 H95 0.951(19) . ?
C62 H96 0.96(2) . ?
C62 H97 0.97(2) . ?
C62 H98 0.97(3) . ?
C63 H99 0.95(3) . ?
C63 H100 1.01(2) . ?
C63 H101 0.99(2) . ?
C64 C65 1.413(2) . ?
C64 C69 1.417(2) . ?
C65 C66 1.398(2) . ?
C65 C70 1.522(2) . ?
C66 C67 1.383(2) . ?
C66 H102 1.00(2) . ?
C67 C68 1.388(2) . ?
C67 C73 1.515(2) . ?
C68 C69 1.391(2) . ?
C68 H103 0.96(2) . ?
C69 C76 1.521(2) . ?
C70 C72 1.527(3) . ?
C70 C71 1.529(3) . ?
C70 H104 0.95(2) . ?
C71 H105 0.95(3) . ?
C71 H106 1.03(3) . ?
C71 H107 0.97(3) . ?
C72 H108 0.95(3) . ?
C72 H109 0.95(3) . ?
C72 H110 0.99(2) . ?
C73 C75 1.519(3) . ?
C73 C74 1.527(3) . ?
C73 H111 0.97(2) . ?
C74 H112 1.02(3) . ?
C74 H113 0.96(3) . ?
C74 H114 0.93(3) . ?
C75 H115 0.96(3) . ?
C75 H116 0.95(3) . ?
C75 H117 0.96(3) . ?
C76 C77 1.521(3) . ?
C76 C78 1.529(3) . ?
C76 H118 0.968(19) . ?
C77 H119 0.96(2) . ?
C77 H120 0.95(2) . ?
C77 H121 0.94(2) . ?
C78 H122 0.93(3) . ?
C78 H123 0.99(3) . ?
C78 H124 0.94(3) . ?
C79A C80A 1.537(8) . ?
C79A H79A 0.9800 . ?
C79A H79B 0.9800 . ?
C79A H79C 0.9800 . ?
C80A C81A 1.464(8) . ?
C80A H80A 0.9900 . ?
C80A H80B 0.9900 . ?
C81A C82A 1.468(8) . ?
C81A H81A 0.9900 . ?
C81A H81B 0.9900 . ?
C82A C83A 1.529(9) . ?
C82A H82A 0.9900 . ?
C82A H82B 0.9900 . ?
C83A C84A 1.539(10) . ?
C83A H83A 0.9900 . ?
C83A H83B 0.9900 . ?
C84A H84A 0.9800 . ?
C84A H84B 0.9800 . ?
C84A H84C 0.9800 . ?
C79B C80B 1.638(11) . ?
C79B H79D 0.9800 . ?
C79B H79E 0.9800 . ?
C79B H79F 0.9800 . ?
C80B C81B 1.379(11) . ?
C80B H80C 0.9900 . ?
C80B H80D 0.9900 . ?
C81B C82B 1.461(13) . ?
C81B H81C 0.9900 . ?
C81B H81D 0.9900 . ?
C82B C83B 1.523(15) . ?
C82B H82C 0.9900 . ?
C82B H82D 0.9900 . ?
C83B C84B 1.553(15) . ?
C83B H83C 0.9900 . ?
C83B H83D 0.9900 . ?
C84B H84D 0.9800 . ?
C84B H84E 0.9800 . ?
C84B H84F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si4 Si1 Si2 99.58(2) . . ?
Si4 Si1 Si6 77.98(2) . . ?
Si2 Si1 Si6 99.03(2) . . ?
Si4 Si1 Si3 56.768(18) . . ?
Si2 Si1 Si3 57.572(18) . . ?
Si6 Si1 Si3 55.808(18) . . ?
C31 Si2 Si1 110.70(6) . . ?
C31 Si2 Si7 110.88(6) . . ?
Si1 Si2 Si7 126.67(3) . . ?
C31 Si2 Si3 125.53(6) . . ?
Si1 Si2 Si3 67.10(2) . . ?
Si7 Si2 Si3 111.05(3) . . ?
Si6 Si3 Si4 77.74(2) . . ?
Si6 Si3 Si2 97.84(2) . . ?
Si4 Si3 Si2 96.96(2) . . ?
Si6 Si3 Si1 56.514(18) . . ?
Si4 Si3 Si1 55.618(18) . . ?
Si2 Si3 Si1 55.328(18) . . ?
C16 Si4 Si1 135.79(6) . . ?
C16 Si4 Si3 118.03(6) . . ?
Si1 Si4 Si3 67.61(2) . . ?
C16 Si4 Si5 130.51(6) . . ?
Si1 Si4 Si5 89.56(2) . . ?
Si3 Si4 Si5 94.22(2) . . ?
C64 Si5 C49 106.71(7) . . ?
C64 Si5 Si6 129.59(5) . . ?
C49 Si5 Si6 107.12(5) . . ?
C64 Si5 Si4 108.79(5) . . ?
C49 Si5 Si4 128.19(5) . . ?
Si6 Si5 Si4 76.70(2) . . ?
C1 Si6 Si3 131.28(6) . . ?
C1 Si6 Si1 118.80(6) . . ?
Si3 Si6 Si1 67.68(2) . . ?
C1 Si6 Si5 131.38(6) . . ?
Si3 Si6 Si5 94.99(2) . . ?
Si1 Si6 Si5 89.05(2) . . ?
C48 Si7 C46 111.32(12) . . ?
C48 Si7 C47 108.03(14) . . ?
C46 Si7 C47 106.40(15) . . ?
C48 Si7 Si2 111.95(9) . . ?
C46 Si7 Si2 107.67(9) . . ?
C47 Si7 Si2 111.36(10) . . ?
C2 C1 C6 118.26(15) . . ?
C2 C1 Si6 121.83(13) . . ?
C6 C1 Si6 119.81(13) . . ?
C3 C2 C1 119.68(17) . . ?
C3 C2 C7 117.85(16) . . ?
C1 C2 C7 122.48(16) . . ?
C4 C3 C2 122.28(18) . . ?
C4 C3 H1 121.0(13) . . ?
C2 C3 H1 116.7(13) . . ?
C3 C4 C5 117.59(17) . . ?
C3 C4 C10 120.74(18) . . ?
C5 C4 C10 121.64(19) . . ?
C4 C5 C6 122.55(18) . . ?
C4 C5 H2 119.7(13) . . ?
C6 C5 H2 117.7(13) . . ?
C5 C6 C1 119.48(17) . . ?
C5 C6 C13 117.10(16) . . ?
C1 C6 C13 123.42(16) . . ?
C8 C7 C2 111.97(17) . . ?
C8 C7 C9 110.7(2) . . ?
C2 C7 C9 112.38(17) . . ?
C8 C7 H3 106.3(14) . . ?
C2 C7 H3 108.8(14) . . ?
C9 C7 H3 106.3(14) . . ?
C7 C8 H4 111.2(17) . . ?
C7 C8 H5 109.0(16) . . ?
H4 C8 H5 108(2) . . ?
C7 C8 H6 110.7(19) . . ?
H4 C8 H6 112(2) . . ?
H5 C8 H6 106(2) . . ?
C7 C9 H7 110.1(17) . . ?
C7 C9 H8 110.4(17) . . ?
H7 C9 H8 107(2) . . ?
C7 C9 H9 110.1(17) . . ?
H7 C9 H9 112(2) . . ?
H8 C9 H9 107(2) . . ?
C11 C10 C4 110.1(2) . . ?
C11 C10 C12 111.8(2) . . ?
C4 C10 C12 112.97(19) . . ?
C11 C10 H10 107.1(14) . . ?
C4 C10 H10 107.3(14) . . ?
C12 C10 H10 107.3(14) . . ?
C10 C11 H11 115(2) . . ?
C10 C11 H12 111.1(19) . . ?
H11 C11 H12 112(3) . . ?
C10 C11 H13 111.4(16) . . ?
H11 C11 H13 104(2) . . ?
H12 C11 H13 102(2) . . ?
C10 C12 H14 113(2) . . ?
C10 C12 H15 110.4(18) . . ?
H14 C12 H15 108(3) . . ?
C10 C12 H16 108(2) . . ?
H14 C12 H16 112(3) . . ?
H15 C12 H16 105(3) . . ?
C6 C13 C14 110.57(16) . . ?
C6 C13 C15 111.87(17) . . ?
C14 C13 C15 111.29(17) . . ?
C6 C13 H17 108.6(11) . . ?
C14 C13 H17 107.6(11) . . ?
C15 C13 H17 106.7(11) . . ?
C13 C14 H18 112.9(13) . . ?
C13 C14 H19 108.9(15) . . ?
H18 C14 H19 106(2) . . ?
C13 C14 H20 109.6(14) . . ?
H18 C14 H20 108.8(19) . . ?
H19 C14 H20 110(2) . . ?
C13 C15 H21 107.2(15) . . ?
C13 C15 H22 108.2(16) . . ?
H21 C15 H22 111(2) . . ?
C13 C15 H23 112.3(14) . . ?
H21 C15 H23 112(2) . . ?
H22 C15 H23 107(2) . . ?
C17 C16 C21 118.34(15) . . ?
C17 C16 Si4 122.86(14) . . ?
C21 C16 Si4 118.70(13) . . ?
C18 C17 C16 119.37(18) . . ?
C18 C17 C22 118.21(17) . . ?
C16 C17 C22 122.41(16) . . ?
C19 C18 C17 122.35(19) . . ?
C19 C18 H31 124.2(13) . . ?
C17 C18 H31 113.4(13) . . ?
C20 C19 C18 117.91(17) . . ?
C20 C19 C25 119.1(2) . . ?
C18 C19 C25 123.0(2) . . ?
C19 C20 C21 122.27(18) . . ?
C19 C20 H32 117.9(12) . . ?
C21 C20 H32 119.8(12) . . ?
C20 C21 C16 119.60(17) . . ?
C20 C21 C28 116.77(16) . . ?
C16 C21 C28 123.63(15) . . ?
C24 C22 C17 111.06(18) . . ?
C24 C22 C23 110.02(19) . . ?
C17 C22 C23 112.16(17) . . ?
C24 C22 H24 107.8(13) . . ?
C17 C22 H24 107.3(13) . . ?
C23 C22 H24 108.3(13) . . ?
C22 C23 H25 110.2(15) . . ?
C22 C23 H26 109.2(17) . . ?
H25 C23 H26 111(2) . . ?
C22 C23 H27 108.8(13) . . ?
H25 C23 H27 110(2) . . ?
H26 C23 H27 108(2) . . ?
C22 C24 H28 107.7(19) . . ?
C22 C24 H29 110.2(16) . . ?
H28 C24 H29 112(2) . . ?
C22 C24 H30 111.5(16) . . ?
H28 C24 H30 109(2) . . ?
H29 C24 H30 107(2) . . ?
C26 C25 C27 113.2(2) . . ?
C26 C25 C19 113.46(19) . . ?
C27 C25 C19 109.7(2) . . ?
C26 C25 H33 87.9(18) . . ?
C27 C25 H33 115.4(19) . . ?
C19 C25 H33 115.7(19) . . ?
C25 C26 H34 109.5 . . ?
C25 C26 H35 109.5 . . ?
H34 C26 H35 109.5 . . ?
C25 C26 H36 109.5 . . ?
H34 C26 H36 109.5 . . ?
H35 C26 H36 109.5 . . ?
C25 C27 H37 109.6(17) . . ?
C25 C27 H38 108(2) . . ?
H37 C27 H38 106(3) . . ?
C25 C27 H39 109(2) . . ?
H37 C27 H39 111(3) . . ?
H38 C27 H39 113(3) . . ?
C21 C28 C29 111.31(16) . . ?
C21 C28 C30 112.66(16) . . ?
C29 C28 C30 109.77(16) . . ?
C21 C28 H40 108.2(12) . . ?
C29 C28 H40 109.1(12) . . ?
C30 C28 H40 105.6(12) . . ?
C28 C29 H41 112.1(14) . . ?
C28 C29 H42 110.2(14) . . ?
H41 C29 H42 109.2(19) . . ?
C28 C29 H43 110.4(14) . . ?
H41 C29 H43 108(2) . . ?
H42 C29 H43 106.4(19) . . ?
C28 C30 H44 111.5(15) . . ?
C28 C30 H45 110.0(14) . . ?
H44 C30 H45 106(2) . . ?
C28 C30 H46 111.4(15) . . ?
H44 C30 H46 110(2) . . ?
H45 C30 H46 108(2) . . ?
C36 C31 C32 118.01(15) . . ?
C36 C31 Si2 124.33(13) . . ?
C32 C31 Si2 117.60(12) . . ?
C33 C32 C31 119.80(16) . . ?
C33 C32 C37 116.97(16) . . ?
C31 C32 C37 123.19(16) . . ?
C34 C33 C32 122.32(17) . . ?
C34 C33 H47 119.9(12) . . ?
C32 C33 H47 117.8(12) . . ?
C33 C34 C35 117.64(17) . . ?
C33 C34 C40 120.58(18) . . ?
C35 C34 C40 121.71(18) . . ?
C34 C35 C36 122.52(17) . . ?
C34 C35 H48 117.6(14) . . ?
C36 C35 H48 119.9(14) . . ?
C35 C36 C31 119.63(16) . . ?
C35 C36 C43 118.70(16) . . ?
C31 C36 C43 121.62(15) . . ?
C32 C37 C39 111.49(18) . . ?
C32 C37 C38 112.07(17) . . ?
C39 C37 C38 109.45(19) . . ?
C32 C37 H49 108.8(12) . . ?
C39 C37 H49 107.6(12) . . ?
C38 C37 H49 107.3(12) . . ?
C37 C38 H50 108.9(17) . . ?
C37 C38 H51 109.9(15) . . ?
H50 C38 H51 110(2) . . ?
C37 C38 H52 110.4(15) . . ?
H50 C38 H52 109(2) . . ?
H51 C38 H52 109(2) . . ?
C37 C39 H53 108.7(15) . . ?
C37 C39 H54 112.2(16) . . ?
H53 C39 H54 106(2) . . ?
C37 C39 H55 112.2(16) . . ?
H53 C39 H55 111(2) . . ?
H54 C39 H55 106(2) . . ?
C42 C40 C41 110.0(2) . . ?
C42 C40 C34 110.37(19) . . ?
C41 C40 C34 112.6(2) . . ?
C42 C40 H56 108.0(14) . . ?
C41 C40 H56 108.5(15) . . ?
C34 C40 H56 107.2(14) . . ?
C40 C41 H60 109.9(18) . . ?
C40 C41 H61 109.4(17) . . ?
H60 C41 H61 109(2) . . ?
C40 C41 H62 104.0(19) . . ?
H60 C41 H62 114(3) . . ?
H61 C41 H62 111(3) . . ?
C40 C42 H57 107.3(17) . . ?
C40 C42 H58 108.0(17) . . ?
H57 C42 H58 117(2) . . ?
C40 C42 H59 110.3(15) . . ?
H57 C42 H59 108(2) . . ?
H58 C42 H59 106(2) . . ?
C44 C43 C45 110.2(2) . . ?
C44 C43 C36 109.83(18) . . ?
C45 C43 C36 114.33(16) . . ?
C44 C43 H63 111.2(15) . . ?
C45 C43 H63 105.4(15) . . ?
C36 C43 H63 105.7(15) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H67 110.8(13) . . ?
C43 C45 H68 115.2(19) . . ?
H67 C45 H68 108(2) . . ?
C43 C45 H69 111.4(17) . . ?
H67 C45 H69 108(2) . . ?
H68 C45 H69 103(2) . . ?
Si7 C46 H70 109.5 . . ?
Si7 C46 H71 109.5 . . ?
H70 C46 H71 109.5 . . ?
Si7 C46 H72 109.5 . . ?
H70 C46 H72 109.5 . . ?
H71 C46 H72 109.5 . . ?
Si7 C47 H73 106(2) . . ?
Si7 C47 H74 110(2) . . ?
H73 C47 H74 114(3) . . ?
Si7 C47 H75 107(2) . . ?
H73 C47 H75 107(3) . . ?
H74 C47 H75 112(3) . . ?
Si7 C48 H76 114(2) . . ?
Si7 C48 H77 112.1(18) . . ?
H76 C48 H77 107(3) . . ?
Si7 C48 H78 108.3(18) . . ?
H76 C48 H78 110(3) . . ?
H77 C48 H78 106(2) . . ?
C54 C49 C50 117.37(14) . . ?
C54 C49 Si5 115.76(12) . . ?
C50 C49 Si5 126.87(12) . . ?
C51 C50 C49 119.99(15) . . ?
C51 C50 C55 116.10(15) . . ?
C49 C50 C55 123.91(14) . . ?
C52 C51 C50 122.47(16) . . ?
C52 C51 H79 119.2(12) . . ?
C50 C51 H79 118.4(12) . . ?
C53 C52 C51 117.54(16) . . ?
C53 C52 C58 121.21(16) . . ?
C51 C52 C58 121.24(16) . . ?
C52 C53 C54 122.31(16) . . ?
C52 C53 H80 119.1(12) . . ?
C54 C53 H80 118.6(12) . . ?
C53 C54 C49 120.29(15) . . ?
C53 C54 C61 116.53(14) . . ?
C49 C54 C61 123.17(14) . . ?
C50 C55 C56 111.62(16) . . ?
C50 C55 C57 112.26(16) . . ?
C56 C55 C57 109.50(16) . . ?
C50 C55 H81 109.1(13) . . ?
C56 C55 H81 107.6(13) . . ?
C57 C55 H81 106.6(13) . . ?
C55 C56 H82 109.5(15) . . ?
C55 C56 H83 110.6(16) . . ?
H82 C56 H83 108(2) . . ?
C55 C56 H84 112.3(16) . . ?
H82 C56 H84 107(2) . . ?
H83 C56 H84 109(2) . . ?
C55 C57 H85 114.6(16) . . ?
C55 C57 H86 114.0(13) . . ?
H85 C57 H86 101(2) . . ?
C55 C57 H87 111.7(14) . . ?
H85 C57 H87 110(2) . . ?
H86 C57 H87 105.2(18) . . ?
C59 C58 C52 110.96(17) . . ?
C59 C58 C60 110.28(18) . . ?
C52 C58 C60 112.03(17) . . ?
C59 C58 H88 106.9(12) . . ?
C52 C58 H88 106.8(12) . . ?
C60 C58 H88 109.7(13) . . ?
C58 C59 H89 113.2(13) . . ?
C58 C59 H90 111.4(16) . . ?
H89 C59 H90 108(2) . . ?
C58 C59 H91 111.8(16) . . ?
H89 C59 H91 106(2) . . ?
H90 C59 H91 106(2) . . ?
C58 C60 H92 110.8(16) . . ?
C58 C60 H93 111.3(15) . . ?
H92 C60 H93 112(2) . . ?
C58 C60 H94 109.2(16) . . ?
H92 C60 H94 103(2) . . ?
H93 C60 H94 110(2) . . ?
C54 C61 C62 111.92(15) . . ?
C54 C61 C63 110.82(15) . . ?
C62 C61 C63 111.56(16) . . ?
C54 C61 H95 107.9(11) . . ?
C62 C61 H95 106.0(11) . . ?
C63 C61 H95 108.4(12) . . ?
C61 C62 H96 109.3(13) . . ?
C61 C62 H97 109.8(13) . . ?
H96 C62 H97 107.9(19) . . ?
C61 C62 H98 111.5(15) . . ?
H96 C62 H98 111(2) . . ?
H97 C62 H98 107(2) . . ?
C61 C63 H99 109.7(15) . . ?
C61 C63 H100 111.5(13) . . ?
H99 C63 H100 105.2(19) . . ?
C61 C63 H101 112.2(14) . . ?
H99 C63 H101 110(2) . . ?
H100 C63 H101 107.5(19) . . ?
C65 C64 C69 117.67(15) . . ?
C65 C64 Si5 116.29(12) . . ?
C69 C64 Si5 126.04(12) . . ?
C66 C65 C64 120.42(15) . . ?
C66 C65 C70 116.53(15) . . ?
C64 C65 C70 123.05(15) . . ?
C67 C66 C65 121.84(16) . . ?
C67 C66 H102 120.2(12) . . ?
C65 C66 H102 118.0(12) . . ?
C66 C67 C68 117.65(16) . . ?
C66 C67 C73 121.36(16) . . ?
C68 C67 C73 120.99(16) . . ?
C67 C68 C69 122.61(16) . . ?
C67 C68 H103 119.3(12) . . ?
C69 C68 H103 118.1(12) . . ?
C68 C69 C64 119.81(15) . . ?
C68 C69 C76 116.88(15) . . ?
C64 C69 C76 123.30(15) . . ?
C65 C70 C72 111.91(15) . . ?
C65 C70 C71 110.95(15) . . ?
C72 C70 C71 111.21(16) . . ?
C65 C70 H104 106.4(11) . . ?
C72 C70 H104 106.5(12) . . ?
C71 C70 H104 109.6(12) . . ?
C70 C71 H105 111.4(16) . . ?
C70 C71 H106 111.4(14) . . ?
H105 C71 H106 109(2) . . ?
C70 C71 H107 112.2(15) . . ?
H105 C71 H107 106(2) . . ?
H106 C71 H107 107(2) . . ?
C70 C72 H108 110.0(15) . . ?
C70 C72 H109 110.8(14) . . ?
H108 C72 H109 112(2) . . ?
C70 C72 H110 110.7(14) . . ?
H108 C72 H110 105(2) . . ?
H109 C72 H110 108.3(19) . . ?
C67 C73 C75 111.18(18) . . ?
C67 C73 C74 111.08(17) . . ?
C75 C73 C74 110.74(19) . . ?
C67 C73 H111 106.8(13) . . ?
C75 C73 H111 108.1(13) . . ?
C74 C73 H111 108.7(13) . . ?
C73 C74 H112 113.1(14) . . ?
C73 C74 H113 109.0(17) . . ?
H112 C74 H113 108(2) . . ?
C73 C74 H114 110.5(15) . . ?
H112 C74 H114 108(2) . . ?
H113 C74 H114 109(2) . . ?
C73 C75 H115 110.1(17) . . ?
C73 C75 H116 111.5(17) . . ?
H115 C75 H116 109(2) . . ?
C73 C75 H117 110.1(15) . . ?
H115 C75 H117 110(2) . . ?
H116 C75 H117 107(2) . . ?
C77 C76 C69 111.34(15) . . ?
C77 C76 C78 110.30(16) . . ?
C69 C76 C78 112.45(15) . . ?
C77 C76 H118 107.4(11) . . ?
C69 C76 H118 107.4(11) . . ?
C78 C76 H118 107.7(11) . . ?
C76 C77 H119 112.0(14) . . ?
C76 C77 H120 110.3(14) . . ?
H119 C77 H120 106.3(19) . . ?
C76 C77 H121 110.7(15) . . ?
H119 C77 H121 108(2) . . ?
H120 C77 H121 109(2) . . ?
C76 C78 H122 110.8(16) . . ?
C76 C78 H123 111.0(15) . . ?
H122 C78 H123 104(2) . . ?
C76 C78 H124 112.1(15) . . ?
H122 C78 H124 111(2) . . ?
H123 C78 H124 108(2) . . ?
C80A C79A H79A 109.5 . . ?
C80A C79A H79B 109.5 . . ?
H79A C79A H79B 109.5 . . ?
C80A C79A H79C 109.5 . . ?
H79A C79A H79C 109.5 . . ?
H79B C79A H79C 109.5 . . ?
C81A C80A C79A 114.6(6) . . ?
C81A C80A H80A 108.6 . . ?
C79A C80A H80A 108.6 . . ?
C81A C80A H80B 108.6 . . ?
C79A C80A H80B 108.6 . . ?
H80A C80A H80B 107.6 . . ?
C82A C81A C80A 114.8(6) . . ?
C82A C81A H81A 108.6 . . ?
C80A C81A H81A 108.6 . . ?
C82A C81A H81B 108.6 . . ?
C80A C81A H81B 108.6 . . ?
H81A C81A H81B 107.6 . . ?
C81A C82A C83A 113.8(6) . . ?
C81A C82A H82A 108.8 . . ?
C83A C82A H82A 108.8 . . ?
C81A C82A H82B 108.8 . . ?
C83A C82A H82B 108.8 . . ?
H82A C82A H82B 107.7 . . ?
C84A C83A C82A 113.6(7) . . ?
C84A C83A H83A 108.8 . . ?
C82A C83A H83A 108.8 . . ?
C84A C83A H83B 108.8 . . ?
C82A C83A H83B 108.8 . . ?
H83A C83A H83B 107.7 . . ?
C83A C84A H84A 109.5 . . ?
C83A C84A H84B 109.5 . . ?
H84A C84A H84B 109.5 . . ?
C83A C84A H84C 109.5 . . ?
H84A C84A H84C 109.5 . . ?
H84B C84A H84C 109.5 . . ?
C80B C79B H79D 109.5 . . ?
C80B C79B H79E 109.5 . . ?
H79D C79B H79E 109.5 . . ?
C80B C79B H79F 109.5 . . ?
H79D C79B H79F 109.5 . . ?
H79E C79B H79F 109.5 . . ?
C81B C80B C79B 119.6(9) . . ?
C81B C80B H80C 107.4 . . ?
C79B C80B H80C 107.4 . . ?
C81B C80B H80D 107.4 . . ?
C79B C80B H80D 107.4 . . ?
H80C C80B H80D 107.0 . . ?
C80B C81B C82B 113.3(10) . . ?
C80B C81B H81C 108.9 . . ?
C82B C81B H81C 108.9 . . ?
C80B C81B H81D 108.9 . . ?
C82B C81B H81D 108.9 . . ?
H81C C81B H81D 107.7 . . ?
C81B C82B C83B 112.6(12) . . ?
C81B C82B H82C 109.1 . . ?
C83B C82B H82C 109.1 . . ?
C81B C82B H82D 109.1 . . ?
C83B C82B H82D 109.1 . . ?
H82C C82B H82D 107.8 . . ?
C82B C83B C84B 118.2(14) . . ?
C82B C83B H83C 107.8 . . ?
C84B C83B H83C 107.8 . . ?
C82B C83B H83D 107.8 . . ?
C84B C83B H83D 107.8 . . ?
H83C C83B H83D 107.1 . . ?
C83B C84B H84D 109.5 . . ?
C83B C84B H84E 109.5 . . ?
H84D C84B H84E 109.5 . . ?
C83B C84B H84F 109.5 . . ?
H84D C84B H84F 109.5 . . ?
H84E C84B H84F 109.5 . . ?

_refine_diff_density_max         0.783
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.058

_shelxl_version_number           2014/6


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

data_sh3824
_database_code_depnum_ccdc_archive 'CCDC 1877382'
loop_
_audit_author_name
_audit_author_address
'Volker Huch'
;Uni des Saarlandes
Germany
;
_audit_update_record             
;
2018-11-06 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_sh3824              
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.58 eA-3
RESPONSE: The residual electron density is caused by the bad resolved solvent molecule
;
# Added during the CSD deposition process: Tuesday 06 November 2018 01:52 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H124 O Si6, 0.5(C6 H14)'
_chemical_formula_sum            'C83 H131 O Si6'
_chemical_formula_weight         1313.41

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

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

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

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

_cell_length_a                   13.3961(3)
_cell_length_b                   18.2592(5)
_cell_length_c                   19.4141(4)
_cell_angle_alpha                67.9010(10)
_cell_angle_beta                 70.1540(10)
_cell_angle_gamma                76.3090(10)
_cell_volume                     4106.08(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    152(2)
_cell_measurement_reflns_used    9875
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      31.55

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_F_000             1442
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.306
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.143
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7205
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      152(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            127205
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.179
_diffrn_reflns_theta_max         33.864
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             33036
_reflns_number_gt                22410
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0695P)²+1.7219P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         33036
_refine_ls_number_parameters     872
_refine_ls_number_restraints     77
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1578
_refine_ls_wR_factor_gt          0.1381
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.11508(3) 0.75743(2) 0.77957(2) 0.01865(7) Uani 1 1 d . . . . .
Si2 Si 0.10693(3) 0.89652(2) 0.71259(2) 0.02132(8) Uani 1 1 d . . . . .
Si3 Si 0.27740(3) 0.83047(2) 0.67577(2) 0.01891(7) Uani 1 1 d . . . . .
Si4 Si 0.22562(3) 0.71749(2) 0.67356(2) 0.01764(7) Uani 1 1 d . . . . .
Si5 Si 0.34984(3) 0.63527(2) 0.74309(2) 0.01431(7) Uani 1 1 d . . . . .
Si6 Si 0.28661(3) 0.74052(2) 0.79653(2) 0.01672(7) Uani 1 1 d . . . . .
O1 O 0.06782(10) 0.90764(9) 0.57991(7) 0.0429(3) Uani 1 1 d . . . . .
C1 C 0.30178(11) 0.74824(8) 0.88724(8) 0.0222(3) Uani 1 1 d . . . . .
C2 C 0.36247(13) 0.80285(9) 0.88511(9) 0.0279(3) Uani 1 1 d . . . . .
C3 C 0.36264(16) 0.80877(11) 0.95510(11) 0.0381(4) Uani 1 1 d . . . . .
H3 H 0.4027 0.8462 0.9534 0.046 Uiso 1 1 calc R U . . .
C4 C 0.30678(16) 0.76227(11) 1.02634(10) 0.0398(4) Uani 1 1 d . . . . .
C5 C 0.25059(15) 0.70719(10) 1.02784(9) 0.0352(4) Uani 1 1 d . . . . .
H5 H 0.2132 0.6739 1.0764 0.042 Uiso 1 1 calc R U . . .
C6 C 0.24696(12) 0.69878(9) 0.96021(8) 0.0260(3) Uani 1 1 d . . . . .
C7 C 0.42518(13) 0.85799(10) 0.81036(10) 0.0323(3) Uani 1 1 d . . . . .
H7 H 0.4301 0.8385 0.7674 0.039 Uiso 1 1 calc R U . . .
C8 C 0.53926(15) 0.85703(14) 0.81127(13) 0.0465(5) Uani 1 1 d . . . . .
H8A H 0.5371 0.8813 0.8491 0.070 Uiso 1 1 calc R U . . .
H8B H 0.5801 0.8872 0.7597 0.070 Uiso 1 1 calc R U . . .
H8C H 0.5737 0.8019 0.8256 0.070 Uiso 1 1 calc R U . . .
C9 C 0.36755(18) 0.94263(12) 0.79317(13) 0.0485(5) Uani 1 1 d . . . . .
H9A H 0.2966 0.9427 0.7891 0.073 Uiso 1 1 calc R U . . .
H9B H 0.4091 0.9768 0.7443 0.073 Uiso 1 1 calc R U . . .
H9C H 0.3599 0.9628 0.8351 0.073 Uiso 1 1 calc R U . . .
C10 C 0.3016(2) 0.77333(15) 1.10156(13) 0.0582(6) Uani 1 1 d D . . . .
H10A H 0.2614 0.7295 1.1427 0.070 Uiso 0.692(7) 1 calc R U P A 1
H10B H 0.3649 0.8035 1.0745 0.070 Uiso 0.308(7) 1 calc R U P A 2
C11A C 0.4043(3) 0.7570(2) 1.11705(19) 0.0436(9) Uani 0.692(7) 1 d D U P A 1
H11A H 0.4507 0.7962 1.0776 0.065 Uiso 0.692(7) 1 calc R U P A 1
H11B H 0.4375 0.7034 1.1157 0.065 Uiso 0.692(7) 1 calc R U P A 1
H11C H 0.3944 0.7602 1.1683 0.065 Uiso 0.692(7) 1 calc R U P A 1
C11B C 0.3595(7) 0.7137(4) 1.1502(4) 0.049(2) Uani 0.308(7) 1 d D U P A 2
H11D H 0.4313 0.6999 1.1190 0.074 Uiso 0.308(7) 1 calc R U P A 2
H11E H 0.3221 0.6663 1.1763 0.074 Uiso 0.308(7) 1 calc R U P A 2
H11F H 0.3651 0.7337 1.1889 0.074 Uiso 0.308(7) 1 calc R U P A 2
C12 C 0.23256(19) 0.84588(15) 1.11090(14) 0.0562(6) Uani 1 1 d D . . . .
H12A H 0.2296 0.8508 1.1601 0.084 Uiso 1 1 calc R U . . .
H12B H 0.1604 0.8434 1.1106 0.084 Uiso 1 1 calc R U . . .
H12C H 0.2613 0.8922 1.0682 0.084 Uiso 1 1 calc R U . . .
C13 C 0.18000(12) 0.63748(9) 0.96972(8) 0.0270(3) Uani 1 1 d . . . . .
H13 H 0.1967 0.6306 0.9181 0.032 Uiso 1 1 calc R U . . .
C14 C 0.06042(14) 0.66686(11) 0.99363(10) 0.0360(4) Uani 1 1 d . . . . .
H14A H 0.0421 0.6769 1.0429 0.054 Uiso 1 1 calc R U . . .
H14B H 0.0189 0.6262 0.9996 0.054 Uiso 1 1 calc R U . . .
H14C H 0.0437 0.7162 0.9537 0.054 Uiso 1 1 calc R U . . .
C15 C 0.20493(15) 0.55570(10) 1.02705(9) 0.0359(4) Uani 1 1 d . . . . .
H15A H 0.2823 0.5392 1.0138 0.054 Uiso 1 1 calc R U . . .
H15B H 0.1684 0.5166 1.0244 0.054 Uiso 1 1 calc R U . . .
H15C H 0.1800 0.5589 1.0796 0.054 Uiso 1 1 calc R U . . .
C16 C 0.20556(12) 0.71229(9) 0.58326(8) 0.0251(3) Uani 1 1 d . . . . .
C17 C 0.28067(13) 0.73936(10) 0.51061(8) 0.0310(3) Uani 1 1 d . . . . .
C18 C 0.26519(16) 0.73372(14) 0.44488(10) 0.0449(5) Uani 1 1 d . . . . .
H18 H 0.3153 0.7529 0.3960 0.054 Uiso 1 1 calc R U . . .
C19 C 0.17924(17) 0.70106(15) 0.44901(12) 0.0506(5) Uani 1 1 d . . . . .
C20 C 0.10731(16) 0.67405(13) 0.52012(12) 0.0449(5) Uani 1 1 d . . . . .
H20 H 0.0482 0.6513 0.5235 0.054 Uiso 1 1 calc R U . . .
C21 C 0.11742(13) 0.67866(10) 0.58777(10) 0.0319(3) Uani 1 1 d . . . . .
C22 C 0.37726(13) 0.77718(11) 0.49880(8) 0.0322(3) Uani 1 1 d . . . . .
H22 H 0.3881 0.7638 0.5509 0.039 Uiso 1 1 calc R U . . .
C23 C 0.35548(17) 0.86790(12) 0.46627(11) 0.0463(5) Uani 1 1 d . . . . .
H23A H 0.3466 0.8832 0.4144 0.069 Uiso 1 1 calc R U . . .
H23B H 0.4158 0.8916 0.4633 0.069 Uiso 1 1 calc R U . . .
H23C H 0.2900 0.8870 0.5002 0.069 Uiso 1 1 calc R U . . .
C24 C 0.48086(15) 0.74552(14) 0.44801(10) 0.0453(5) Uani 1 1 d . . . . .
H24A H 0.4917 0.6872 0.4686 0.068 Uiso 1 1 calc R U . . .
H24B H 0.5414 0.7670 0.4480 0.068 Uiso 1 1 calc R U . . .
H24C H 0.4756 0.7622 0.3950 0.068 Uiso 1 1 calc R U . . .
C25 C 0.1650(2) 0.69637(18) 0.37610(15) 0.0734(9) Uani 1 1 d D . . . .
H25 H 0.1205 0.6517 0.4068 0.088 Uiso 0.574(8) 1 calc R U P B 1
H25B H 0.2409 0.7060 0.3476 0.088 Uiso 0.426(8) 1 calc R U P B 2
C26A C 0.2493(4) 0.6458(3) 0.3387(3) 0.0541(13) Uani 0.574(8) 1 d D U P B 1
H26A H 0.2306 0.6420 0.2956 0.081 Uiso 0.574(8) 1 calc R U P B 1
H26B H 0.2575 0.5925 0.3762 0.081 Uiso 0.574(8) 1 calc R U P B 1
H26C H 0.3167 0.6687 0.3190 0.081 Uiso 0.574(8) 1 calc R U P B 1
C27A C 0.0765(5) 0.7490(4) 0.3511(4) 0.0609(15) Uani 0.574(8) 1 d D U P B 1
H27A H 0.0821 0.8036 0.3454 0.091 Uiso 0.574(8) 1 calc R U P B 1
H27B H 0.0093 0.7326 0.3897 0.091 Uiso 0.574(8) 1 calc R U P B 1
H27C H 0.0776 0.7465 0.3013 0.091 Uiso 0.574(8) 1 calc R U P B 1
C26B C 0.1871(6) 0.6199(3) 0.3701(4) 0.0543(17) Uani 0.426(8) 1 d D U P B 2
H26D H 0.1818 0.6229 0.3200 0.081 Uiso 0.426(8) 1 calc R U P B 2
H26E H 0.1354 0.5862 0.4119 0.081 Uiso 0.426(8) 1 calc R U P B 2
H26F H 0.2596 0.5970 0.3743 0.081 Uiso 0.426(8) 1 calc R U P B 2
C27B C 0.1279(8) 0.7707(4) 0.3280(4) 0.0574(19) Uani 0.426(8) 1 d D U P B 2
H27E H 0.1802 0.8081 0.3104 0.086 Uiso 0.426(8) 1 calc R U P B 2
H27F H 0.0593 0.7920 0.3572 0.086 Uiso 0.426(8) 1 calc R U P B 2
H27G H 0.1186 0.7636 0.2830 0.086 Uiso 0.426(8) 1 calc R U P B 2
C28 C 0.03091(14) 0.65177(11) 0.66281(10) 0.0345(4) Uani 1 1 d . . . . .
H28 H 0.0649 0.6336 0.7060 0.041 Uiso 1 1 calc R U . . .
C29 C -0.05372(14) 0.72228(13) 0.67318(12) 0.0436(4) Uani 1 1 d . . . . .
H29A H -0.0203 0.7640 0.6742 0.065 Uiso 1 1 calc R U . . .
H29B H -0.1093 0.7047 0.7220 0.065 Uiso 1 1 calc R U . . .
H29C H -0.0859 0.7434 0.6300 0.065 Uiso 1 1 calc R U . . .
C30 C -0.0228(2) 0.58281(14) 0.67070(14) 0.0578(6) Uani 1 1 d . . . . .
H30A H -0.0691 0.6019 0.6362 0.087 Uiso 1 1 calc R U . . .
H30B H -0.0658 0.5616 0.7243 0.087 Uiso 1 1 calc R U . . .
H30C H 0.0321 0.5407 0.6567 0.087 Uiso 1 1 calc R U . . .
C31 C 0.48152(10) 0.62270(8) 0.66623(7) 0.0169(2) Uani 1 1 d . . . . .
C32 C 0.56681(10) 0.66913(8) 0.63734(7) 0.0188(2) Uani 1 1 d . . . . .
C33 C 0.65717(11) 0.65413(9) 0.57995(8) 0.0237(3) Uani 1 1 d . . . . .
H33 H 0.7126 0.6870 0.5602 0.028 Uiso 1 1 calc R U . . .
C34 C 0.66948(11) 0.59313(9) 0.55050(8) 0.0239(3) Uani 1 1 d . . . . .
C35 C 0.58674(11) 0.54704(9) 0.57962(8) 0.0226(3) Uani 1 1 d . . . . .
H35 H 0.5938 0.5044 0.5609 0.027 Uiso 1 1 calc R U . . .
C36 C 0.49326(10) 0.56110(8) 0.63552(7) 0.0193(2) Uani 1 1 d . . . . .
C37 C 0.56699(11) 0.73552(9) 0.66648(8) 0.0230(3) Uani 1 1 d . . . . .
H37 H 0.5022 0.7354 0.7114 0.028 Uiso 1 1 calc R U . . .
C38 C 0.66601(13) 0.72265(11) 0.69443(10) 0.0346(4) Uani 1 1 d . . . . .
H38A H 0.6679 0.6714 0.7359 0.052 Uiso 1 1 calc R U . . .
H38B H 0.6627 0.7657 0.7140 0.052 Uiso 1 1 calc R U . . .
H38C H 0.7307 0.7226 0.6512 0.052 Uiso 1 1 calc R U . . .
C39 C 0.56094(14) 0.81680(10) 0.60406(10) 0.0335(3) Uani 1 1 d . . . . .
H39A H 0.6242 0.8184 0.5596 0.050 Uiso 1 1 calc R U . . .
H39B H 0.5585 0.8586 0.6249 0.050 Uiso 1 1 calc R U . . .
H39C H 0.4963 0.8255 0.5876 0.050 Uiso 1 1 calc R U . . .
C40 C 0.76798(12) 0.57845(11) 0.48729(9) 0.0316(3) Uani 1 1 d . . . . .
H40 H 0.7667 0.5260 0.4826 0.038 Uiso 1 1 calc R U . . .
C41 C 0.87114(15) 0.5740(2) 0.50618(16) 0.0724(9) Uani 1 1 d . . . . .
H41A H 0.8757 0.6255 0.5090 0.109 Uiso 1 1 calc R U . . .
H41B H 0.9325 0.5611 0.4656 0.109 Uiso 1 1 calc R U . . .
H41C H 0.8716 0.5326 0.5561 0.109 Uiso 1 1 calc R U . . .
C42 C 0.76646(17) 0.64232(12) 0.40968(10) 0.0445(5) Uani 1 1 d . . . . .
H42A H 0.6999 0.6447 0.3980 0.067 Uiso 1 1 calc R U . . .
H42B H 0.8276 0.6293 0.3690 0.067 Uiso 1 1 calc R U . . .
H42C H 0.7709 0.6941 0.4120 0.067 Uiso 1 1 calc R U . . .
C43 C 0.40742(12) 0.50735(9) 0.66089(8) 0.0238(3) Uani 1 1 d . . . . .
H43 H 0.3444 0.5265 0.6984 0.029 Uiso 1 1 calc R U . . .
C44 C 0.44468(16) 0.42112(10) 0.70281(11) 0.0387(4) Uani 1 1 d . . . . .
H44A H 0.5075 0.4009 0.6678 0.058 Uiso 1 1 calc R U . . .
H44B H 0.3870 0.3885 0.7193 0.058 Uiso 1 1 calc R U . . .
H44C H 0.4635 0.4186 0.7483 0.058 Uiso 1 1 calc R U . . .
C45 C 0.36999(14) 0.51265(11) 0.59260(9) 0.0340(4) Uani 1 1 d . . . . .
H45A H 0.3541 0.5687 0.5631 0.051 Uiso 1 1 calc R U . . .
H45B H 0.3054 0.4863 0.6121 0.051 Uiso 1 1 calc R U . . .
H45C H 0.4265 0.4863 0.5590 0.051 Uiso 1 1 calc R U . . .
C46 C 0.33783(10) 0.53564(7) 0.82562(7) 0.0164(2) Uani 1 1 d . . . . .
C47 C 0.42173(10) 0.50638(8) 0.86173(7) 0.0184(2) Uani 1 1 d . . . . .
C48 C 0.41764(11) 0.43434(8) 0.92334(8) 0.0227(3) Uani 1 1 d . . . . .
H48 H 0.4753 0.4149 0.9462 0.027 Uiso 1 1 calc R U . . .
C49 C 0.33248(12) 0.39072(8) 0.95187(8) 0.0244(3) Uani 1 1 d . . . . .
C50 C 0.25047(12) 0.41983(8) 0.91667(8) 0.0246(3) Uani 1 1 d . . . . .
H50 H 0.1910 0.3909 0.9359 0.030 Uiso 1 1 calc R U . . .
C51 C 0.25195(11) 0.49015(8) 0.85403(7) 0.0200(2) Uani 1 1 d . . . . .
C52 C 0.51882(11) 0.54958(9) 0.83556(7) 0.0228(3) Uani 1 1 d . . . . .
H52 H 0.5081 0.5999 0.7928 0.027 Uiso 1 1 calc R U . . .
C53 C 0.62088(13) 0.50051(12) 0.80242(10) 0.0383(4) Uani 1 1 d . . . . .
H53A H 0.6332 0.4501 0.8427 0.057 Uiso 1 1 calc R U . . .
H53B H 0.6818 0.5305 0.7843 0.057 Uiso 1 1 calc R U . . .
H53C H 0.6130 0.4895 0.7590 0.057 Uiso 1 1 calc R U . . .
C54 C 0.53111(14) 0.57298(11) 0.89978(9) 0.0331(3) Uani 1 1 d . . . . .
H54A H 0.4630 0.6003 0.9231 0.050 Uiso 1 1 calc R U . . .
H54B H 0.5864 0.6086 0.8779 0.050 Uiso 1 1 calc R U . . .
H54C H 0.5518 0.5250 0.9395 0.050 Uiso 1 1 calc R U . . .
C55 C 0.32768(14) 0.31390(9) 1.02054(9) 0.0333(3) Uani 1 1 d . . . . .
H55 H 0.3980 0.3000 1.0328 0.040 Uiso 1 1 calc R U . . .
C56 C 0.3092(2) 0.24452(11) 1.00241(14) 0.0629(7) Uani 1 1 d . . . . .
H56A H 0.3124 0.1955 1.0463 0.094 Uiso 1 1 calc R U . . .
H56B H 0.3647 0.2380 0.9561 0.094 Uiso 1 1 calc R U . . .
H56C H 0.2387 0.2555 0.9933 0.094 Uiso 1 1 calc R U . . .
C57 C 0.24068(15) 0.32463(12) 1.09188(10) 0.0418(4) Uani 1 1 d . . . . .
H57A H 0.2514 0.3700 1.1028 0.063 Uiso 1 1 calc R U . . .
H57B H 0.2441 0.2762 1.1363 0.063 Uiso 1 1 calc R U . . .
H57C H 0.1705 0.3346 1.0825 0.063 Uiso 1 1 calc R U . . .
C58 C 0.15861(11) 0.51365(9) 0.81907(8) 0.0246(3) Uani 1 1 d . . . . .
H58 H 0.1774 0.5585 0.7695 0.030 Uiso 1 1 calc R U . . .
C59 C 0.13834(15) 0.44546(11) 0.79966(10) 0.0361(4) Uani 1 1 d . . . . .
H59A H 0.2041 0.4269 0.7656 0.054 Uiso 1 1 calc R U . . .
H59B H 0.0817 0.4645 0.7735 0.054 Uiso 1 1 calc R U . . .
H59C H 0.1163 0.4014 0.8475 0.054 Uiso 1 1 calc R U . . .
C60 C 0.05692(12) 0.54385(10) 0.87185(10) 0.0314(3) Uani 1 1 d . . . . .
H60A H 0.0386 0.5020 0.9221 0.047 Uiso 1 1 calc R U . . .
H60B H -0.0019 0.5579 0.8481 0.047 Uiso 1 1 calc R U . . .
H60C H 0.0688 0.5910 0.8792 0.047 Uiso 1 1 calc R U . . .
C61 C 0.02200(12) 0.92144(9) 0.64022(9) 0.0289(3) Uani 1 1 d . . . . .
C62 C -0.09748(13) 0.95373(11) 0.65944(11) 0.0377(4) Uani 1 1 d . . . . .
C63 C -0.15162(15) 0.91105(15) 0.74411(12) 0.0511(5) Uani 1 1 d . . . . .
H63A H -0.1155 0.9178 0.7772 0.077 Uiso 1 1 calc R U . . .
H63B H -0.1472 0.8542 0.7522 0.077 Uiso 1 1 calc R U . . .
H63C H -0.2269 0.9337 0.7573 0.077 Uiso 1 1 calc R U . . .
C64 C -0.15046(16) 0.94208(13) 0.60642(13) 0.0485(5) Uani 1 1 d . . . . .
H64A H -0.2258 0.9649 0.6179 0.073 Uiso 1 1 calc R U . . .
H64B H -0.1457 0.8850 0.6151 0.073 Uiso 1 1 calc R U . . .
H64C H -0.1138 0.9688 0.5523 0.073 Uiso 1 1 calc R U . . .
C65 C -0.10374(18) 1.04317(13) 0.64496(18) 0.0643(7) Uani 1 1 d . . . . .
H65A H -0.0666 1.0508 0.6770 0.096 Uiso 1 1 calc R U . . .
H65B H -0.1789 1.0661 0.6585 0.096 Uiso 1 1 calc R U . . .
H65C H -0.0697 1.0697 0.5902 0.096 Uiso 1 1 calc R U . . .
C66 C 0.10146(12) 0.98222(9) 0.74672(9) 0.0280(3) Uani 1 1 d . . . . .
C67 C 0.05847(14) 0.98215(10) 0.82416(10) 0.0349(3) Uani 1 1 d . . . . .
C68 C 0.06917(18) 1.04593(12) 0.84314(13) 0.0469(5) Uani 1 1 d . . . . .
H68 H 0.0387 1.0458 0.8951 0.056 Uiso 1 1 calc R U . . .
C69 C 0.1220(2) 1.10876(13) 0.78966(15) 0.0556(6) Uani 1 1 d . . . . .
C70 C 0.16213(18) 1.10916(11) 0.71379(13) 0.0489(5) Uani 1 1 d . . . . .
H70 H 0.1976 1.1528 0.6759 0.059 Uiso 1 1 calc R U . . .
C71 C 0.15272(14) 1.04823(10) 0.69070(11) 0.0347(3) Uani 1 1 d . . . . .
C72 C 0.00209(16) 0.91521(11) 0.88938(10) 0.0402(4) Uani 1 1 d . . . . .
H72 H 0.0050 0.8726 0.8679 0.048 Uiso 1 1 calc R U . . .
C73 C -0.11538(18) 0.94267(15) 0.92311(14) 0.0563(6) Uani 1 1 d . . . . .
H73A H -0.1203 0.9814 0.9483 0.084 Uiso 1 1 calc R U . . .
H73B H -0.1508 0.8967 0.9612 0.084 Uiso 1 1 calc R U . . .
H73C H -0.1504 0.9676 0.8815 0.084 Uiso 1 1 calc R U . . .
C74 C 0.0582(2) 0.87879(13) 0.95382(12) 0.0536(6) Uani 1 1 d . . . . .
H74A H 0.1330 0.8596 0.9322 0.080 Uiso 1 1 calc R U . . .
H74B H 0.0221 0.8341 0.9940 0.080 Uiso 1 1 calc R U . . .
H74C H 0.0555 0.9193 0.9764 0.080 Uiso 1 1 calc R U . . .
C75 C 0.1372(3) 1.17435(17) 0.8148(2) 0.0885(10) Uani 1 1 d D . . . .
H75A H 0.1845 1.1986 0.7620 0.106 Uiso 0.313(9) 1 calc R U P C 1
H75B H 0.1199 1.1504 0.8725 0.106 Uiso 0.687(9) 1 calc R U P C 2
C76A C 0.2264(9) 1.1523(7) 0.8463(8) 0.081(3) Uani 0.313(9) 1 d D U P C 1
H76A H 0.2906 1.1368 0.8090 0.121 Uiso 0.313(9) 1 calc R U P C 1
H76B H 0.2120 1.1073 0.8945 0.121 Uiso 0.313(9) 1 calc R U P C 1
H76C H 0.2377 1.1976 0.8570 0.121 Uiso 0.313(9) 1 calc R U P C 1
C76B C 0.2484(4) 1.1889(3) 0.7922(3) 0.0767(15) Uani 0.687(9) 1 d D U P C 2
H76D H 0.2732 1.2122 0.7358 0.115 Uiso 0.687(9) 1 calc R U P C 2
H76E H 0.2930 1.1384 0.8093 0.115 Uiso 0.687(9) 1 calc R U P C 2
H76F H 0.2534 1.2257 0.8165 0.115 Uiso 0.687(9) 1 calc R U P C 2
C77 C 0.0574(3) 1.24342(16) 0.8033(2) 0.0840(10) Uani 1 1 d D . . . .
H77A H 0.0707 1.2827 0.8212 0.126 Uiso 1 1 calc R U . . .
H77B H -0.0139 1.2273 0.8327 0.126 Uiso 1 1 calc R U . . .
H77C H 0.0613 1.2669 0.7481 0.126 Uiso 1 1 calc R U . . .
C78 C 0.20360(14) 1.05323(10) 0.60603(10) 0.0366(4) Uani 1 1 d . . . . .
H78 H 0.1818 1.0087 0.5984 0.044 Uiso 1 1 calc R U . . .
C79 C 0.32569(16) 1.04104(11) 0.58684(13) 0.0466(5) Uani 1 1 d . . . . .
H79A H 0.3566 1.0394 0.5338 0.070 Uiso 1 1 calc R U . . .
H79B H 0.3489 0.9907 0.6230 0.070 Uiso 1 1 calc R U . . .
H79C H 0.3498 1.0852 0.5914 0.070 Uiso 1 1 calc R U . . .
C80 C 0.16492(17) 1.13149(11) 0.55007(12) 0.0452(4) Uani 1 1 d . . . . .
H80A H 0.1870 1.1763 0.5551 0.068 Uiso 1 1 calc R U . . .
H80B H 0.0867 1.1377 0.5625 0.068 Uiso 1 1 calc R U . . .
H80C H 0.1963 1.1305 0.4969 0.068 Uiso 1 1 calc R U . . .
C81_1 C 0.5316(4) 0.0055(3) -0.03914(18) 0.1447(18) Uiso 1 1 d D . . . .
H81A_1 H 0.5980 0.0251 -0.0453 0.174 Uiso 1 1 calc R U . . .
H81B_1 H 0.5529 -0.0480 -0.0453 0.174 Uiso 1 1 calc R U . . .
C82_1 C 0.4910(5) 0.0563(4) -0.1026(3) 0.166(2) Uiso 1 1 d D . . . .
H82A_1 H 0.4623 0.1081 -0.0936 0.200 Uiso 1 1 calc R U . . .
H82B_1 H 0.4295 0.0332 -0.1001 0.200 Uiso 1 1 calc R U . . .
C83_1 C 0.5604(5) 0.0733(4) -0.1821(3) 0.171(2) Uiso 1 1 d D . . . .
H83A_1 H 0.5194 0.1090 -0.2180 0.256 Uiso 1 1 calc R U . . .
H83B_1 H 0.6206 0.0988 -0.1875 0.256 Uiso 1 1 calc R U . . .
H83C_1 H 0.5876 0.0234 -0.1940 0.256 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 Si4 2.3470(5) . ?
Si1 Si6 2.3632(5) . ?
Si1 Si2 2.3734(5) . ?
Si1 Si3 2.6350(5) . ?
Si2 C66 1.8936(16) . ?
Si2 C61 1.9584(16) . ?
Si2 Si3 2.3274(5) . ?
Si3 Si6 2.3264(5) . ?
Si3 Si4 2.3459(5) . ?
Si4 C16 1.9006(13) . ?
Si4 Si5 2.3796(5) . ?
Si5 C31 1.9157(13) . ?
Si5 C46 1.9165(12) . ?
Si5 Si6 2.3708(5) . ?
Si6 C1 1.8989(13) . ?
O1 C61 1.213(2) . ?
C1 C2 1.410(2) . ?
C1 C6 1.417(2) . ?
C2 C3 1.404(2) . ?
C2 C7 1.516(2) . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(3) . ?
C4 C10 1.525(2) . ?
C5 C6 1.396(2) . ?
C5 H5 0.9500 . ?
C6 C13 1.516(2) . ?
C7 C9 1.522(3) . ?
C7 C8 1.530(2) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11B 1.415(6) . ?
C10 C11A 1.446(3) . ?
C10 C12 1.459(3) . ?
C10 H10A 1.0000 . ?
C10 H10B 1.0000 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.531(2) . ?
C13 C15 1.532(2) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.412(2) . ?
C16 C21 1.418(2) . ?
C17 C18 1.404(2) . ?
C17 C22 1.519(2) . ?
C18 C19 1.384(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(3) . ?
C19 C25 1.526(2) . ?
C20 C21 1.400(2) . ?
C20 H20 0.9500 . ?
C21 C28 1.514(3) . ?
C22 C23 1.529(3) . ?
C22 C24 1.534(2) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26B 1.398(5) . ?
C25 C27B 1.416(5) . ?
C25 C27A 1.437(5) . ?
C25 C26A 1.453(4) . ?
C25 H25 1.0000 . ?
C25 H25B 1.0000 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C27B H27G 0.9800 . ?
C28 C29 1.527(3) . ?
C28 C30 1.528(3) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.4150(18) . ?
C31 C32 1.4159(17) . ?
C32 C33 1.3923(18) . ?
C32 C37 1.5191(19) . ?
C33 C34 1.387(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(2) . ?
C34 C40 1.5163(19) . ?
C35 C36 1.3952(19) . ?
C35 H35 0.9500 . ?
C36 C43 1.5212(19) . ?
C37 C39 1.528(2) . ?
C37 C38 1.535(2) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.523(3) . ?
C40 C41 1.523(2) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.527(2) . ?
C43 C45 1.533(2) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C51 1.4123(18) . ?
C46 C47 1.4173(18) . ?
C47 C48 1.4034(18) . ?
C47 C52 1.5190(19) . ?
C48 C49 1.383(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.384(2) . ?
C49 C55 1.525(2) . ?
C50 C51 1.3960(19) . ?
C50 H50 0.9500 . ?
C51 C58 1.5202(19) . ?
C52 C54 1.529(2) . ?
C52 C53 1.531(2) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.521(3) . ?
C55 C56 1.527(3) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.527(2) . ?
C58 C59 1.533(2) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.537(2) . ?
C62 C63 1.526(3) . ?
C62 C64 1.530(3) . ?
C62 C65 1.536(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.415(2) . ?
C66 C71 1.416(2) . ?
C67 C68 1.396(3) . ?
C67 C72 1.514(3) . ?
C68 C69 1.372(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.384(3) . ?
C69 C75 1.529(3) . ?
C70 C71 1.391(3) . ?
C70 H70 0.9500 . ?
C71 C78 1.527(3) . ?
C72 C73 1.527(3) . ?
C72 C74 1.533(3) . ?
C72 H72 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76A 1.430(7) . ?
C75 C77 1.448(4) . ?
C75 C76B 1.461(5) . ?
C75 H75A 1.0000 . ?
C75 H75B 1.0000 . ?
C76A H76A 0.9800 . ?
C76A H76B 0.9800 . ?
C76A H76C 0.9800 . ?
C76B H76D 0.9800 . ?
C76B H76E 0.9800 . ?
C76B H76F 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.530(3) . ?
C78 C80 1.534(2) . ?
C78 H78 1.0000 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81_1 C82_1 1.426(6) . ?
C81_1 C81_1 1.430(6) 2_655 ?
C81_1 H81A_1 0.9900 . ?
C81_1 H81B_1 0.9900 . ?
C82_1 C83_1 1.464(6) . ?
C82_1 H82A_1 0.9900 . ?
C82_1 H82B_1 0.9900 . ?
C83_1 H83A_1 0.9800 . ?
C83_1 H83B_1 0.9800 . ?
C83_1 H83C_1 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si4 Si1 Si6 77.992(16) . . ?
Si4 Si1 Si2 96.348(18) . . ?
Si6 Si1 Si2 96.496(18) . . ?
Si4 Si1 Si3 55.821(14) . . ?
Si6 Si1 Si3 55.154(14) . . ?
Si2 Si1 Si3 55.082(15) . . ?
C66 Si2 C61 113.85(7) . . ?
C66 Si2 Si3 114.84(5) . . ?
C61 Si2 Si3 114.22(5) . . ?
C66 Si2 Si1 130.38(5) . . ?
C61 Si2 Si1 107.53(5) . . ?
Si3 Si2 Si1 68.179(16) . . ?
Si6 Si3 Si2 98.808(19) . . ?
Si6 Si3 Si4 78.747(16) . . ?
Si2 Si3 Si4 97.649(19) . . ?
Si6 Si3 Si1 56.479(14) . . ?
Si2 Si3 Si1 56.739(15) . . ?
Si4 Si3 Si1 55.862(14) . . ?
C16 Si4 Si3 122.31(5) . . ?
C16 Si4 Si1 134.99(5) . . ?
Si3 Si4 Si1 68.317(16) . . ?
C16 Si4 Si5 128.00(5) . . ?
Si3 Si4 Si5 89.524(17) . . ?
Si1 Si4 Si5 92.831(17) . . ?
C31 Si5 C46 107.17(6) . . ?
C31 Si5 Si6 127.31(4) . . ?
C46 Si5 Si6 108.94(4) . . ?
C31 Si5 Si4 105.79(4) . . ?
C46 Si5 Si4 130.63(4) . . ?
Si6 Si5 Si4 77.212(16) . . ?
C1 Si6 Si3 134.91(5) . . ?
C1 Si6 Si1 120.46(5) . . ?
Si3 Si6 Si1 68.367(16) . . ?
C1 Si6 Si5 129.83(5) . . ?
Si3 Si6 Si5 90.208(17) . . ?
Si1 Si6 Si5 92.645(17) . . ?
C2 C1 C6 118.61(12) . . ?
C2 C1 Si6 122.79(11) . . ?
C6 C1 Si6 118.56(11) . . ?
C3 C2 C1 118.95(15) . . ?
C3 C2 C7 117.94(14) . . ?
C1 C2 C7 123.08(13) . . ?
C4 C3 C2 122.58(16) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C5 C4 C3 117.99(14) . . ?
C5 C4 C10 120.04(19) . . ?
C3 C4 C10 121.90(19) . . ?
C4 C5 C6 122.07(16) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 119.73(15) . . ?
C5 C6 C13 116.90(14) . . ?
C1 C6 C13 123.34(12) . . ?
C2 C7 C9 111.08(15) . . ?
C2 C7 C8 112.01(15) . . ?
C9 C7 C8 110.51(15) . . ?
C2 C7 H7 107.7 . . ?
C9 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11B C10 C12 131.2(3) . . ?
C11A C10 C12 118.2(2) . . ?
C11B C10 C4 117.5(3) . . ?
C11A C10 C4 113.8(2) . . ?
C12 C10 C4 111.31(16) . . ?
C11A C10 H10A 103.9 . . ?
C12 C10 H10A 103.9 . . ?
C4 C10 H10A 103.9 . . ?
C11B C10 H10B 90.5 . . ?
C12 C10 H10B 90.5 . . ?
C4 C10 H10B 90.5 . . ?
C10 C11A H11A 109.5 . . ?
C10 C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10 C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10 C11B H11D 109.5 . . ?
C10 C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10 C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 C14 111.02(13) . . ?
C6 C13 C15 113.22(13) . . ?
C14 C13 C15 109.93(13) . . ?
C6 C13 H13 107.5 . . ?
C14 C13 H13 107.5 . . ?
C15 C13 H13 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 118.73(13) . . ?
C17 C16 Si4 120.34(11) . . ?
C21 C16 Si4 120.90(11) . . ?
C18 C17 C16 119.37(16) . . ?
C18 C17 C22 117.35(15) . . ?
C16 C17 C22 123.26(13) . . ?
C19 C18 C17 122.08(18) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C20 C19 C18 118.07(15) . . ?
C20 C19 C25 121.5(2) . . ?
C18 C19 C25 120.4(2) . . ?
C19 C20 C21 122.74(18) . . ?
C19 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C20 C21 C16 119.00(17) . . ?
C20 C21 C28 119.09(15) . . ?
C16 C21 C28 121.83(13) . . ?
C17 C22 C23 110.40(14) . . ?
C17 C22 C24 113.40(16) . . ?
C23 C22 C24 110.80(15) . . ?
C17 C22 H22 107.3 . . ?
C23 C22 H22 107.3 . . ?
C24 C22 H22 107.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26B C25 C27B 131.8(4) . . ?
C27A C25 C26A 130.1(3) . . ?
C26B C25 C19 114.9(3) . . ?
C27B C25 C19 113.3(3) . . ?
C27A C25 C19 114.7(3) . . ?
C26A C25 C19 114.8(2) . . ?
C27A C25 H25 91.9 . . ?
C26A C25 H25 91.9 . . ?
C19 C25 H25 91.9 . . ?
C26B C25 H25B 90.7 . . ?
C27B C25 H25B 90.7 . . ?
C19 C25 H25B 90.7 . . ?
C25 C26A H26A 109.5 . . ?
C25 C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25 C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25 C27A H27A 109.5 . . ?
C25 C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C25 C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25 C26B H26D 109.5 . . ?
C25 C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25 C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25 C27B H27E 109.5 . . ?
C25 C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C25 C27B H27G 109.5 . . ?
H27E C27B H27G 109.5 . . ?
H27F C27B H27G 109.5 . . ?
C21 C28 C29 109.78(15) . . ?
C21 C28 C30 114.78(16) . . ?
C29 C28 C30 109.65(16) . . ?
C21 C28 H28 107.4 . . ?
C29 C28 H28 107.4 . . ?
C30 C28 H28 107.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 117.54(11) . . ?
C36 C31 Si5 116.11(9) . . ?
C32 C31 Si5 126.35(10) . . ?
C33 C32 C31 119.94(12) . . ?
C33 C32 C37 116.61(12) . . ?
C31 C32 C37 123.44(11) . . ?
C34 C33 C32 122.62(13) . . ?
C34 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
C35 C34 C33 117.35(12) . . ?
C35 C34 C40 120.87(13) . . ?
C33 C34 C40 121.75(13) . . ?
C34 C35 C36 122.23(13) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C35 C36 C31 120.27(12) . . ?
C35 C36 C43 116.81(12) . . ?
C31 C36 C43 122.91(11) . . ?
C32 C37 C39 111.16(12) . . ?
C32 C37 C38 111.61(12) . . ?
C39 C37 C38 109.80(12) . . ?
C32 C37 H37 108.0 . . ?
C39 C37 H37 108.0 . . ?
C38 C37 H37 108.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C40 C42 110.86(14) . . ?
C34 C40 C41 112.16(13) . . ?
C42 C40 C41 110.07(18) . . ?
C34 C40 H40 107.9 . . ?
C42 C40 H40 107.9 . . ?
C41 C40 H40 107.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C36 C43 C44 111.69(13) . . ?
C36 C43 C45 111.64(12) . . ?
C44 C43 C45 110.82(13) . . ?
C36 C43 H43 107.5 . . ?
C44 C43 H43 107.5 . . ?
C45 C43 H43 107.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C51 C46 C47 117.73(11) . . ?
C51 C46 Si5 125.52(9) . . ?
C47 C46 Si5 116.74(9) . . ?
C48 C47 C46 119.94(12) . . ?
C48 C47 C52 117.60(11) . . ?
C46 C47 C52 122.46(11) . . ?
C49 C48 C47 122.13(13) . . ?
C49 C48 H48 118.9 . . ?
C47 C48 H48 118.9 . . ?
C48 C49 C50 117.66(12) . . ?
C48 C49 C55 121.43(14) . . ?
C50 C49 C55 120.90(14) . . ?
C49 C50 C51 122.43(13) . . ?
C49 C50 H50 118.8 . . ?
C51 C50 H50 118.8 . . ?
C50 C51 C46 120.08(12) . . ?
C50 C51 C58 116.94(12) . . ?
C46 C51 C58 122.98(11) . . ?
C47 C52 C54 112.55(11) . . ?
C47 C52 C53 111.13(13) . . ?
C54 C52 C53 110.98(13) . . ?
C47 C52 H52 107.3 . . ?
C54 C52 H52 107.3 . . ?
C53 C52 H52 107.3 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 C55 C49 111.22(14) . . ?
C57 C55 C56 109.42(17) . . ?
C49 C55 C56 111.96(15) . . ?
C57 C55 H55 108.0 . . ?
C49 C55 H55 108.0 . . ?
C56 C55 H55 108.0 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C51 C58 C60 111.40(12) . . ?
C51 C58 C59 112.23(13) . . ?
C60 C58 C59 110.38(12) . . ?
C51 C58 H58 107.5 . . ?
C60 C58 H58 107.5 . . ?
C59 C58 H58 107.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O1 C61 C62 121.27(15) . . ?
O1 C61 Si2 116.45(12) . . ?
C62 C61 Si2 122.24(12) . . ?
C63 C62 C64 110.47(16) . . ?
C63 C62 C65 110.6(2) . . ?
C64 C62 C65 109.42(16) . . ?
C63 C62 C61 109.39(14) . . ?
C64 C62 C61 110.39(16) . . ?
C65 C62 C61 106.51(15) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C71 118.33(15) . . ?
C67 C66 Si2 125.09(12) . . ?
C71 C66 Si2 116.36(12) . . ?
C68 C67 C66 119.42(17) . . ?
C68 C67 C72 117.09(17) . . ?
C66 C67 C72 123.48(15) . . ?
C69 C68 C67 122.54(19) . . ?
C69 C68 H68 118.7 . . ?
C67 C68 H68 118.7 . . ?
C68 C69 C70 117.72(18) . . ?
C68 C69 C75 120.2(2) . . ?
C70 C69 C75 122.1(2) . . ?
C69 C70 C71 122.67(19) . . ?
C69 C70 H70 118.7 . . ?
C71 C70 H70 118.7 . . ?
C70 C71 C66 119.27(17) . . ?
C70 C71 C78 118.29(16) . . ?
C66 C71 C78 122.36(15) . . ?
C67 C72 C73 111.95(16) . . ?
C67 C72 C74 111.24(18) . . ?
C73 C72 C74 109.73(16) . . ?
C67 C72 H72 107.9 . . ?
C73 C72 H72 107.9 . . ?
C74 C72 H72 107.9 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76A C75 C77 134.6(5) . . ?
C77 C75 C76B 117.2(3) . . ?
C76A C75 C69 112.0(4) . . ?
C77 C75 C69 113.4(2) . . ?
C76B C75 C69 114.0(3) . . ?
C76A C75 H75A 90.5 . . ?
C77 C75 H75A 90.5 . . ?
C69 C75 H75A 90.5 . . ?
C77 C75 H75B 103.3 . . ?
C76B C75 H75B 103.3 . . ?
C69 C75 H75B 103.3 . . ?
C75 C76A H76A 109.5 . . ?
C75 C76A H76B 109.5 . . ?
H76A C76A H76B 109.5 . . ?
C75 C76A H76C 109.5 . . ?
H76A C76A H76C 109.5 . . ?
H76B C76A H76C 109.5 . . ?
C75 C76B H76D 109.5 . . ?
C75 C76B H76E 109.5 . . ?
H76D C76B H76E 109.5 . . ?
C75 C76B H76F 109.5 . . ?
H76D C76B H76F 109.5 . . ?
H76E C76B H76F 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C71 C78 C79 110.88(16) . . ?
C71 C78 C80 112.58(16) . . ?
C79 C78 C80 110.64(14) . . ?
C71 C78 H78 107.5 . . ?
C79 C78 H78 107.5 . . ?
C80 C78 H78 107.5 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82_1 C81_1 C81_1 121.3(6) . 2_655 ?
C82_1 C81_1 H81A_1 107.0 . . ?
C81_1 C81_1 H81A_1 107.0 2_655 . ?
C82_1 C81_1 H81B_1 107.0 . . ?
C81_1 C81_1 H81B_1 107.0 2_655 . ?
H81A_1 C81_1 H81B_1 106.7 . . ?
C81_1 C82_1 C83_1 120.6(5) . . ?
C81_1 C82_1 H82A_1 107.2 . . ?
C83_1 C82_1 H82A_1 107.2 . . ?
C81_1 C82_1 H82B_1 107.2 . . ?
C83_1 C82_1 H82B_1 107.2 . . ?
H82A_1 C82_1 H82B_1 106.8 . . ?
C82_1 C83_1 H83A_1 109.5 . . ?
C82_1 C83_1 H83B_1 109.5 . . ?
H83A_1 C83_1 H83B_1 109.5 . . ?
C82_1 C83_1 H83C_1 109.5 . . ?
H83A_1 C83_1 H83C_1 109.5 . . ?
H83B_1 C83_1 H83C_1 109.5 . . ?

_refine_diff_density_max         1.580
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.064

_shelxl_version_number           2014/6


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

data_sh3732
_database_code_depnum_ccdc_archive 'CCDC 1877383'
loop_
_audit_author_name
_audit_author_address
'Volker Huch'
;Uni des Saarlandes
Germany
;
_audit_update_record             
;
2018-11-06 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C158 H252 B2 Li2 O2 Si12, 2(C6 H6)'
_chemical_formula_sum            'C170 H264 B2 Li2 O2 Si12'
_chemical_formula_weight         2712.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   17.8496(8)
_cell_length_b                   24.9370(10)
_cell_length_c                   20.3519(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.856(2)
_cell_angle_gamma                90
_cell_volume                     8925.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    192(2)
_cell_measurement_reflns_used    7163
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      29.40

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.009
_exptl_crystal_F_000             2968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.778
_exptl_crystal_size_mid          0.754
_exptl_crystal_size_min          0.306
_exptl_absorpt_coefficient_mu    0.133
_shelx_estimated_absorpt_T_min   0.904
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6970
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      192(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            96855
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.158
_diffrn_reflns_theta_max         29.617
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             25096
_reflns_number_gt                17999
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0560P)²+5.8666P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25096
_refine_ls_number_parameters     950
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.1926
_refine_ls_wR_factor_gt          0.1752
_refine_ls_goodness_of_fit_ref   1.403
_refine_ls_restrained_S_all      1.421
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.11056(3) 0.50956(2) 0.25633(3) 0.02140(13) Uani 1 1 d . . . . .
Si2 Si 0.14196(4) 0.54803(2) 0.15646(3) 0.02189(13) Uani 1 1 d . . . . .
Si3 Si 0.23000(3) 0.48356(2) 0.20583(3) 0.02260(13) Uani 1 1 d . . . . .
Si4 Si 0.14214(3) 0.42152(2) 0.23646(3) 0.02141(13) Uani 1 1 d . . . . .
Si5 Si 0.22200(3) 0.41014(2) 0.34187(3) 0.02148(13) Uani 1 1 d . . . . .
Si6 Si 0.23456(3) 0.50270(2) 0.31845(3) 0.02115(13) Uani 1 1 d . . . . .
B B 0.06915(17) 0.53283(12) 0.07079(14) 0.0302(6) Uani 1 1 d . . . . .
H1 H 0.0191(19) 0.5595(14) 0.0700(17) 0.054(9) Uiso 1 1 d . . . . .
H2 H 0.0455(17) 0.4887(12) 0.0732(15) 0.043(8) Uiso 1 1 d . . . . .
H3 H 0.102(2) 0.5400(14) 0.0235(17) 0.059(10) Uiso 1 1 d . . . . .
C1 C 0.08982(13) 0.37206(9) 0.17347(11) 0.0234(4) Uani 1 1 d . . . . .
C2 C 0.00990(13) 0.36749(9) 0.16281(11) 0.0256(5) Uani 1 1 d . . . . .
C3 C -0.02654(15) 0.33412(10) 0.11197(12) 0.0314(5) Uani 1 1 d . . . . .
H4 H -0.0805 0.3318 0.1048 0.038 Uiso 1 1 calc R U . . .
C4 C 0.01285(16) 0.30436(10) 0.07181(12) 0.0320(5) Uani 1 1 d . . . . .
C5 C 0.09121(15) 0.30808(10) 0.08384(12) 0.0329(5) Uani 1 1 d . . . . .
H5 H 0.1192 0.2876 0.0570 0.040 Uiso 1 1 calc R U . . .
C6 C 0.13089(14) 0.34061(9) 0.13362(12) 0.0277(5) Uani 1 1 d . . . . .
C7 C -0.03963(13) 0.39801(10) 0.20406(12) 0.0284(5) Uani 1 1 d . . . . .
H7 H -0.0060 0.4101 0.2459 0.034 Uiso 1 1 calc R U . . .
C8 C -0.07398(17) 0.44801(11) 0.16775(15) 0.0410(6) Uani 1 1 d . . . . .
H8A H -0.0331 0.4716 0.1586 0.061 Uiso 1 1 calc R U . . .
H8B H -0.1050 0.4669 0.1957 0.061 Uiso 1 1 calc R U . . .
H8C H -0.1059 0.4376 0.1256 0.061 Uiso 1 1 calc R U . . .
C9 C -0.10232(17) 0.36298(13) 0.22452(16) 0.0469(7) Uani 1 1 d . . . . .
H9A H -0.1397 0.3539 0.1849 0.070 Uiso 1 1 calc R U . . .
H9B H -0.1275 0.3826 0.2563 0.070 Uiso 1 1 calc R U . . .
H9C H -0.0799 0.3300 0.2454 0.070 Uiso 1 1 calc R U . . .
C10 C -0.02575(17) 0.26916(11) 0.01495(13) 0.0370(6) Uani 1 1 d . . . . .
H10 H 0.0073 0.2370 0.0128 0.044 Uiso 1 1 calc R U . . .
C11 C -0.0317(2) 0.29853(13) -0.05102(14) 0.0473(7) Uani 1 1 d . . . . .
H11A H -0.0531 0.2744 -0.0875 0.071 Uiso 1 1 calc R U . . .
H11B H 0.0190 0.3103 -0.0573 0.071 Uiso 1 1 calc R U . . .
H11C H -0.0648 0.3299 -0.0509 0.071 Uiso 1 1 calc R U . . .
C12 C -0.1040(2) 0.24912(14) 0.02309(16) 0.0575(9) Uani 1 1 d . . . . .
H12A H -0.1389 0.2796 0.0217 0.086 Uiso 1 1 calc R U . . .
H12B H -0.1005 0.2306 0.0660 0.086 Uiso 1 1 calc R U . . .
H12C H -0.1230 0.2242 -0.0132 0.086 Uiso 1 1 calc R U . . .
C13 C 0.21681(15) 0.34146(11) 0.14180(13) 0.0350(6) Uani 1 1 d . . . . .
H13 H 0.2366 0.3604 0.1846 0.042 Uiso 1 1 calc R U . . .
C14 C 0.2414(2) 0.37370(15) 0.08519(16) 0.0538(8) Uani 1 1 d . . . . .
H14A H 0.2232 0.3558 0.0426 0.081 Uiso 1 1 calc R U . . .
H14B H 0.2970 0.3761 0.0924 0.081 Uiso 1 1 calc R U . . .
H14C H 0.2198 0.4099 0.0844 0.081 Uiso 1 1 calc R U . . .
C15 C 0.25218(18) 0.28550(13) 0.14577(18) 0.0514(8) Uani 1 1 d . . . . .
H15A H 0.2341 0.2649 0.1809 0.077 Uiso 1 1 calc R U . . .
H15B H 0.3077 0.2886 0.1560 0.077 Uiso 1 1 calc R U . . .
H15C H 0.2375 0.2672 0.1029 0.077 Uiso 1 1 calc R U . . .
C16 C 0.27356(12) 0.56247(9) 0.37169(11) 0.0233(4) Uani 1 1 d . . . . .
C17 C 0.23363(13) 0.58171(9) 0.42160(11) 0.0259(5) Uani 1 1 d . . . . .
C18 C 0.25472(14) 0.63032(10) 0.45289(12) 0.0309(5) Uani 1 1 d . . . . .
H18 H 0.2273 0.6430 0.4859 0.037 Uiso 1 1 calc R U . . .
C19 C 0.31422(15) 0.66096(10) 0.43781(13) 0.0333(5) Uani 1 1 d . . . . .
C20 C 0.35524(14) 0.64034(10) 0.39157(13) 0.0335(5) Uani 1 1 d . . . . .
H20 H 0.3975 0.6600 0.3818 0.040 Uiso 1 1 calc R U . . .
C21 C 0.33676(13) 0.59192(10) 0.35902(12) 0.0269(5) Uani 1 1 d . . . . .
C22 C 0.16840(14) 0.55127(10) 0.44382(12) 0.0294(5) Uani 1 1 d . . . . .
H22 H 0.1636 0.5159 0.4204 0.035 Uiso 1 1 calc R U . . .
C23 C 0.18352(17) 0.54029(12) 0.51924(14) 0.0408(6) Uani 1 1 d . . . . .
H23A H 0.2338 0.5239 0.5319 0.061 Uiso 1 1 calc R U . . .
H23B H 0.1446 0.5159 0.5305 0.061 Uiso 1 1 calc R U . . .
H23C H 0.1818 0.5741 0.5434 0.061 Uiso 1 1 calc R U . . .
C24 C 0.09312(14) 0.58085(11) 0.42460(14) 0.0358(6) Uani 1 1 d . . . . .
H24A H 0.0970 0.6164 0.4453 0.054 Uiso 1 1 calc R U . . .
H24B H 0.0526 0.5604 0.4401 0.054 Uiso 1 1 calc R U . . .
H24C H 0.0814 0.5847 0.3760 0.054 Uiso 1 1 calc R U . . .
C25 C 0.33400(16) 0.71469(11) 0.47114(15) 0.0420(7) Uani 1 1 d . . . . .
H25 H 0.2965 0.7218 0.5014 0.050 Uiso 1 1 calc R U . . .
C26 C 0.3268(3) 0.75969(13) 0.4199(2) 0.0674(11) Uani 1 1 d . . . . .
H26A H 0.3613 0.7529 0.3882 0.101 Uiso 1 1 calc R U . . .
H26B H 0.3400 0.7939 0.4426 0.101 Uiso 1 1 calc R U . . .
H26C H 0.2743 0.7612 0.3958 0.101 Uiso 1 1 calc R U . . .
C27 C 0.4130(2) 0.71388(16) 0.5136(2) 0.0646(10) Uani 1 1 d . . . . .
H27A H 0.4152 0.6859 0.5478 0.097 Uiso 1 1 calc R U . . .
H27B H 0.4237 0.7488 0.5352 0.097 Uiso 1 1 calc R U . . .
H27C H 0.4509 0.7064 0.4853 0.097 Uiso 1 1 calc R U . . .
C28 C 0.38954(13) 0.57154(11) 0.31306(13) 0.0316(5) Uani 1 1 d . . . . .
H28 H 0.3683 0.5370 0.2929 0.038 Uiso 1 1 calc R U . . .
C29 C 0.39480(19) 0.61026(16) 0.25698(16) 0.0552(9) Uani 1 1 d . . . . .
H29A H 0.3437 0.6175 0.2322 0.083 Uiso 1 1 calc R U . . .
H29B H 0.4262 0.5946 0.2269 0.083 Uiso 1 1 calc R U . . .
H29C H 0.4179 0.6439 0.2755 0.083 Uiso 1 1 calc R U . . .
C30 C 0.46811(17) 0.56023(14) 0.35265(17) 0.0503(8) Uani 1 1 d . . . . .
H30A H 0.4913 0.5939 0.3709 0.075 Uiso 1 1 calc R U . . .
H30B H 0.5000 0.5440 0.3233 0.075 Uiso 1 1 calc R U . . .
H30C H 0.4637 0.5355 0.3892 0.075 Uiso 1 1 calc R U . . .
C31 C 0.18740(13) 0.61790(9) 0.16012(11) 0.0228(4) Uani 1 1 d . . . . .
C32 C 0.23796(13) 0.62915(9) 0.11552(11) 0.0264(5) Uani 1 1 d . . . . .
C33 C 0.27335(15) 0.67939(10) 0.11686(12) 0.0311(5) Uani 1 1 d . . . . .
H33 H 0.3072 0.6862 0.0865 0.037 Uiso 1 1 calc R U . . .
C34 C 0.26076(15) 0.71931(10) 0.16083(13) 0.0316(5) Uani 1 1 d . . . . .
C35 C 0.21067(15) 0.70821(10) 0.20428(12) 0.0303(5) Uani 1 1 d . . . . .
H35 H 0.2013 0.7352 0.2348 0.036 Uiso 1 1 calc R U . . .
C36 C 0.17367(13) 0.65915(9) 0.20481(11) 0.0251(4) Uani 1 1 d . . . . .
C37 C 0.25620(15) 0.58882(10) 0.06420(12) 0.0319(5) Uani 1 1 d . . . . .
H37 H 0.2260 0.5557 0.0689 0.038 Uiso 1 1 calc R U . . .
C38 C 0.2306(2) 0.61026(13) -0.00643(14) 0.0530(8) Uani 1 1 d . . . . .
H38A H 0.1751 0.6140 -0.0151 0.080 Uiso 1 1 calc R U . . .
H38B H 0.2461 0.5852 -0.0387 0.080 Uiso 1 1 calc R U . . .
H38C H 0.2541 0.6453 -0.0108 0.080 Uiso 1 1 calc R U . . .
C39 C 0.33980(19) 0.57300(15) 0.0763(2) 0.0607(10) Uani 1 1 d . . . . .
H39A H 0.3711 0.6049 0.0736 0.091 Uiso 1 1 calc R U . . .
H39B H 0.3489 0.5470 0.0424 0.091 Uiso 1 1 calc R U . . .
H39C H 0.3532 0.5568 0.1206 0.091 Uiso 1 1 calc R U . . .
C40 C 0.30112(17) 0.77294(11) 0.16232(14) 0.0402(6) Uani 1 1 d . . . . .
H40 H 0.3349 0.7717 0.1279 0.048 Uiso 1 1 calc R U . . .
C41 C 0.2461(2) 0.81869(13) 0.1445(2) 0.0614(10) Uani 1 1 d . . . . .
H41A H 0.2127 0.8108 0.1022 0.092 Uiso 1 1 calc R U . . .
H41B H 0.2744 0.8518 0.1401 0.092 Uiso 1 1 calc R U . . .
H41C H 0.2154 0.8232 0.1797 0.092 Uiso 1 1 calc R U . . .
C42 C 0.3517(2) 0.78319(15) 0.2297(2) 0.0705(11) Uani 1 1 d . . . . .
H42A H 0.3835 0.8148 0.2265 0.106 Uiso 1 1 calc R U . . .
H42B H 0.3842 0.7519 0.2423 0.106 Uiso 1 1 calc R U . . .
H42C H 0.3197 0.7894 0.2636 0.106 Uiso 1 1 calc R U . . .
C43 C 0.11772(14) 0.65093(9) 0.25266(11) 0.0272(5) Uani 1 1 d . . . . .
H43 H 0.1294 0.6151 0.2741 0.033 Uiso 1 1 calc R U . . .
C44 C 0.03659(16) 0.64814(13) 0.21482(15) 0.0435(7) Uani 1 1 d . . . . .
H44A H 0.0211 0.6836 0.1965 0.065 Uiso 1 1 calc R U . . .
H44B H 0.0025 0.6369 0.2452 0.065 Uiso 1 1 calc R U . . .
H44C H 0.0338 0.6221 0.1784 0.065 Uiso 1 1 calc R U . . .
C45 C 0.1230(2) 0.69186(11) 0.30879(14) 0.0457(7) Uani 1 1 d . . . . .
H45A H 0.1096 0.7274 0.2899 0.069 Uiso 1 1 calc R U . . .
H45B H 0.1750 0.6926 0.3338 0.069 Uiso 1 1 calc R U . . .
H45C H 0.0877 0.6819 0.3387 0.069 Uiso 1 1 calc R U . . .
C46 C 0.28962(14) 0.35188(10) 0.33071(12) 0.0282(5) Uani 1 1 d . . . . .
C47 C 0.36389(15) 0.35643(11) 0.31478(14) 0.0348(6) Uani 1 1 d . . . . .
C48 C 0.40327(17) 0.31011(12) 0.30249(17) 0.0476(7) Uani 1 1 d . . . . .
H48 H 0.4523 0.3139 0.2908 0.057 Uiso 1 1 calc R U . . .
C49 C 0.37427(19) 0.25924(13) 0.30648(18) 0.0538(8) Uani 1 1 d . . . . .
C50 C 0.30301(18) 0.25481(12) 0.32408(17) 0.0464(7) Uani 1 1 d . . . . .
H50 H 0.2826 0.2201 0.3286 0.056 Uiso 1 1 calc R U . . .
C51 C 0.26033(15) 0.29943(10) 0.33537(13) 0.0334(5) Uani 1 1 d . . . . .
C52 C 0.40427(15) 0.40928(11) 0.30925(15) 0.0388(6) Uani 1 1 d . . . . .
H52 H 0.3714 0.4386 0.3221 0.047 Uiso 1 1 calc R U . . .
C53 C 0.41644(19) 0.41988(15) 0.23774(18) 0.0557(8) Uani 1 1 d . . . . .
H53A H 0.4528 0.3938 0.2256 0.084 Uiso 1 1 calc R U . . .
H53B H 0.4365 0.4562 0.2347 0.084 Uiso 1 1 calc R U . . .
H53C H 0.3679 0.4164 0.2072 0.084 Uiso 1 1 calc R U . . .
C54 C 0.48128(17) 0.41174(14) 0.35669(19) 0.0527(8) Uani 1 1 d . . . . .
H54A H 0.5149 0.3837 0.3446 0.079 Uiso 1 1 calc R U . . .
H54B H 0.4733 0.4062 0.4027 0.079 Uiso 1 1 calc R U . . .
H54C H 0.5046 0.4469 0.3530 0.079 Uiso 1 1 calc R U . . .
C55 C 0.4181(2) 0.20930(17) 0.2916(2) 0.0820(14) Uani 1 1 d D U . . .
H55A H 0.4634 0.2236 0.2744 0.098 Uiso 0.584(3) 1 calc R U P A 1
H55B H 0.3899 0.1796 0.3097 0.098 Uiso 0.416(3) 1 calc R U P A 2
C56A C 0.3800(6) 0.1762(4) 0.2385(5) 0.099(4) Uani 0.584(3) 1 d D U P A 1
H56A H 0.4163 0.1508 0.2248 0.149 Uiso 0.584(3) 1 calc R U P A 1
H56B H 0.3586 0.1988 0.2005 0.149 Uiso 0.584(3) 1 calc R U P A 1
H56C H 0.3389 0.1563 0.2540 0.149 Uiso 0.584(3) 1 calc R U P A 1
C57A C 0.4498(6) 0.1798(4) 0.3510(4) 0.117(3) Uani 0.584(3) 1 d D U P A 1
H57A H 0.4086 0.1670 0.3731 0.175 Uiso 0.584(3) 1 calc R U P A 1
H57B H 0.4835 0.2034 0.3814 0.175 Uiso 0.584(3) 1 calc R U P A 1
H57C H 0.4789 0.1492 0.3388 0.175 Uiso 0.584(3) 1 calc R U P A 1
C56B C 0.4927(4) 0.2053(4) 0.3309(5) 0.062(2) Uani 0.416(3) 1 d D U P A 2
H56D H 0.5148 0.1704 0.3233 0.093 Uiso 0.416(3) 1 calc R U P A 2
H56E H 0.4893 0.2090 0.3782 0.093 Uiso 0.416(3) 1 calc R U P A 2
H56F H 0.5251 0.2339 0.3180 0.093 Uiso 0.416(3) 1 calc R U P A 2
C57B C 0.4092(10) 0.1965(7) 0.2217(5) 0.107(5) Uani 0.416(3) 1 d D U P A 2
H57D H 0.4279 0.2263 0.1978 0.160 Uiso 0.416(3) 1 calc R U P A 2
H57E H 0.3553 0.1903 0.2041 0.160 Uiso 0.416(3) 1 calc R U P A 2
H57F H 0.4383 0.1640 0.2158 0.160 Uiso 0.416(3) 1 calc R U P A 2
C58 C 0.18232(16) 0.28845(10) 0.35303(14) 0.0354(6) Uani 1 1 d . . . . .
H58 H 0.1566 0.3239 0.3553 0.043 Uiso 1 1 calc R U . . .
C59 C 0.13205(18) 0.25486(12) 0.29969(17) 0.0475(7) Uani 1 1 d . . . . .
H59A H 0.1293 0.2722 0.2561 0.071 Uiso 1 1 calc R U . . .
H59B H 0.0808 0.2520 0.3107 0.071 Uiso 1 1 calc R U . . .
H59C H 0.1539 0.2189 0.2982 0.071 Uiso 1 1 calc R U . . .
C60 C 0.1896(2) 0.26260(13) 0.42214(17) 0.0531(8) Uani 1 1 d . . . . .
H60A H 0.2148 0.2277 0.4218 0.080 Uiso 1 1 calc R U . . .
H60B H 0.1388 0.2576 0.4335 0.080 Uiso 1 1 calc R U . . .
H60C H 0.2197 0.2859 0.4553 0.080 Uiso 1 1 calc R U . . .
C61 C 0.19589(13) 0.40305(9) 0.42930(11) 0.0250(4) Uani 1 1 d . . . . .
C62 C 0.25718(14) 0.40500(10) 0.48400(12) 0.0300(5) Uani 1 1 d . . . . .
C63 C 0.24302(16) 0.39934(11) 0.54894(13) 0.0372(6) Uani 1 1 d . . . . .
H63 H 0.2849 0.4000 0.5847 0.045 Uiso 1 1 calc R U . . .
C64 C 0.17096(16) 0.39279(11) 0.56335(12) 0.0368(6) Uani 1 1 d . . . . .
C65 C 0.11092(15) 0.39210(11) 0.51004(12) 0.0336(5) Uani 1 1 d . . . . .
H65 H 0.0606 0.3884 0.5188 0.040 Uiso 1 1 calc R U . . .
C66 C 0.12194(14) 0.39669(10) 0.44401(12) 0.0274(5) Uani 1 1 d . . . . .
C67 C 0.33978(14) 0.41273(12) 0.47567(13) 0.0355(6) Uani 1 1 d . . . . .
H67 H 0.3405 0.4158 0.4268 0.043 Uiso 1 1 calc R U . . .
C68 C 0.37403(17) 0.46432(13) 0.50847(15) 0.0458(7) Uani 1 1 d . . . . .
H68A H 0.3433 0.4950 0.4899 0.069 Uiso 1 1 calc R U . . .
H68B H 0.4261 0.4685 0.4999 0.069 Uiso 1 1 calc R U . . .
H68C H 0.3747 0.4625 0.5567 0.069 Uiso 1 1 calc R U . . .
C69 C 0.38769(18) 0.36381(14) 0.50130(17) 0.0526(8) Uani 1 1 d . . . . .
H69A H 0.4405 0.3697 0.4956 0.079 Uiso 1 1 calc R U . . .
H69B H 0.3676 0.3320 0.4760 0.079 Uiso 1 1 calc R U . . .
H69C H 0.3857 0.3584 0.5487 0.079 Uiso 1 1 calc R U . . .
C70 C 0.15795(19) 0.38744(14) 0.63513(13) 0.0470(7) Uani 1 1 d . . . . .
H70 H 0.2084 0.3809 0.6639 0.056 Uiso 1 1 calc R U . . .
C71 C 0.1256(2) 0.43930(15) 0.65855(17) 0.0631(10) Uani 1 1 d . . . . .
H71A H 0.1616 0.4687 0.6564 0.095 Uiso 1 1 calc R U . . .
H71B H 0.1172 0.4350 0.7046 0.095 Uiso 1 1 calc R U . . .
H71C H 0.0772 0.4476 0.6297 0.095 Uiso 1 1 calc R U . . .
C72 C 0.1062(3) 0.34056(15) 0.64453(18) 0.0662(11) Uani 1 1 d . . . . .
H72A H 0.0548 0.3477 0.6204 0.099 Uiso 1 1 calc R U . . .
H72B H 0.1046 0.3360 0.6921 0.099 Uiso 1 1 calc R U . . .
H72C H 0.1259 0.3077 0.6271 0.099 Uiso 1 1 calc R U . . .
C73 C 0.05109(13) 0.39408(10) 0.39032(12) 0.0281(5) Uani 1 1 d . . . . .
H73 H 0.0682 0.3902 0.3463 0.034 Uiso 1 1 calc R U . . .
C74 C 0.00535(15) 0.44579(11) 0.38840(14) 0.0364(6) Uani 1 1 d . . . . .
H74A H -0.0086 0.4522 0.4323 0.055 Uiso 1 1 calc R U . . .
H74B H -0.0409 0.4426 0.3548 0.055 Uiso 1 1 calc R U . . .
H74C H 0.0361 0.4758 0.3769 0.055 Uiso 1 1 calc R U . . .
C75 C 0.00056(17) 0.34584(12) 0.39913(16) 0.0443(7) Uani 1 1 d . . . . .
H75A H 0.0308 0.3129 0.4016 0.066 Uiso 1 1 calc R U . . .
H75B H -0.0412 0.3437 0.3611 0.066 Uiso 1 1 calc R U . . .
H75C H -0.0203 0.3501 0.4404 0.066 Uiso 1 1 calc R U . . .
Li Li 0.0649(3) 0.4758(3) -0.0248(3) 0.0549(14) Uani 1 1 d . . . . .
O O 0.14420(12) 0.44667(9) -0.06383(11) 0.0490(5) Uani 1 1 d . . . . .
C76 C 0.22165(19) 0.46338(14) -0.05528(19) 0.0552(8) Uani 1 1 d . . . . .
H76A H 0.2433 0.4668 -0.0073 0.066 Uiso 0.781(15) 1 calc R U P B 1
H76B H 0.2260 0.4984 -0.0772 0.066 Uiso 0.781(15) 1 calc R U P B 1
H76C H 0.2531 0.4451 -0.0170 0.066 Uiso 0.219(15) 1 calc R U P B 2
H76D H 0.2266 0.5027 -0.0494 0.066 Uiso 0.219(15) 1 calc R U P B 2
C77A C 0.2629(3) 0.4199(3) -0.0877(3) 0.0658(19) Uani 0.781(15) 1 d . . P B 1
H77A H 0.3094 0.4340 -0.1020 0.079 Uiso 0.781(15) 1 calc R U P B 1
H77B H 0.2764 0.3891 -0.0574 0.079 Uiso 0.781(15) 1 calc R U P B 1
C77B C 0.2424(13) 0.4452(10) -0.1216(12) 0.068(7) Uani 0.219(15) 1 d . . P B 2
H77C H 0.2338 0.4753 -0.1538 0.081 Uiso 0.219(15) 1 calc R U P B 2
H77D H 0.2971 0.4360 -0.1148 0.081 Uiso 0.219(15) 1 calc R U P B 2
C78 C 0.2041(3) 0.4053(2) -0.1457(3) 0.0873(14) Uani 1 1 d . . . . .
H78A H 0.2124 0.3686 -0.1613 0.105 Uiso 0.781(15) 1 calc R U P B 1
H78B H 0.2043 0.4307 -0.1830 0.105 Uiso 0.781(15) 1 calc R U P B 1
H78C H 0.2311 0.3715 -0.1313 0.105 Uiso 0.219(15) 1 calc R U P B 2
H78D H 0.1944 0.4068 -0.1950 0.105 Uiso 0.219(15) 1 calc R U P B 2
C79 C 0.1309(2) 0.40888(17) -0.1190(2) 0.0764(13) Uani 1 1 d . . . . .
H79A H 0.0893 0.4217 -0.1541 0.092 Uiso 1 1 calc R U . . .
H79B H 0.1167 0.3733 -0.1034 0.092 Uiso 1 1 calc R U . . .
C80_1 C 0.4364(4) 0.1464(3) 0.4931(3) 0.094(2) Uani 0.416(3) 1 d G U P A 2
H80_1 H 0.4242 0.1282 0.4516 0.113 Uiso 0.416(3) 1 calc R U P A 2
C81_1 C 0.4052(3) 0.1965(3) 0.5013(3) 0.077(2) Uani 0.416(3) 1 d G U P A 2
H81_1 H 0.3717 0.2126 0.4655 0.092 Uiso 0.416(3) 1 calc R U P A 2
C82_1 C 0.4230(3) 0.2230(2) 0.5620(3) 0.0689(19) Uani 0.416(3) 1 d G U P A 2
H82_1 H 0.4017 0.2573 0.5677 0.083 Uiso 0.416(3) 1 calc R U P A 2
C83_1 C 0.4721(4) 0.1994(3) 0.6145(3) 0.076(2) Uani 0.416(3) 1 d G U P A 2
H83_1 H 0.4843 0.2176 0.6560 0.091 Uiso 0.416(3) 1 calc R U P A 2
C84_1 C 0.5033(3) 0.1493(3) 0.6063(3) 0.082(2) Uani 0.416(3) 1 d G U P A 2
H84_1 H 0.5368 0.1332 0.6421 0.099 Uiso 0.416(3) 1 calc R U P A 2
C85_1 C 0.4854(4) 0.1228(2) 0.5455(4) 0.095(2) Uani 0.416(3) 1 d G U P A 2
H85_1 H 0.5067 0.0885 0.5399 0.113 Uiso 0.416(3) 1 calc R U P A 2
C86_2 C 0.5921(3) 0.0069(3) 0.6511(3) 0.103(2) Uani 0.584(3) 1 d G U P A 1
H86_2 H 0.5554 -0.0020 0.6131 0.123 Uiso 0.584(3) 1 calc R U P A 1
C87_2 C 0.5970(3) -0.0233(2) 0.7092(4) 0.0917(19) Uani 0.584(3) 1 d G U P A 1
H87_2 H 0.5637 -0.0528 0.7108 0.110 Uiso 0.584(3) 1 calc R U P A 1
C88_2 C 0.6507(4) -0.0102(2) 0.7648(3) 0.102(2) Uani 0.584(3) 1 d G U P A 1
H88_2 H 0.6541 -0.0309 0.8044 0.123 Uiso 0.584(3) 1 calc R U P A 1
C89_2 C 0.6994(3) 0.0329(3) 0.7623(3) 0.113(2) Uani 0.584(3) 1 d G U P A 1
H89_2 H 0.7361 0.0418 0.8003 0.135 Uiso 0.584(3) 1 calc R U P A 1
C90_2 C 0.6945(3) 0.0631(2) 0.7043(4) 0.106(2) Uani 0.584(3) 1 d G U P A 1
H90_2 H 0.7278 0.0926 0.7027 0.127 Uiso 0.584(3) 1 calc R U P A 1
C91_2 C 0.6408(4) 0.0501(2) 0.6487(3) 0.104(2) Uani 0.584(3) 1 d G U P A 1
H91_2 H 0.6375 0.0707 0.6091 0.125 Uiso 0.584(3) 1 calc R U P A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 Si4 2.3193(9) . ?
Si1 Si6 2.3598(9) . ?
Si1 Si2 2.3991(8) . ?
Si1 Si3 2.6024(8) . ?
Si2 C31 1.918(2) . ?
Si2 B 2.024(3) . ?
Si2 Si3 2.3501(9) . ?
Si3 Si6 2.3289(9) . ?
Si3 Si4 2.3615(8) . ?
Si4 C1 1.904(2) . ?
Si4 Si5 2.3807(9) . ?
Si5 C61 1.923(2) . ?
Si5 C46 1.927(2) . ?
Si5 Si6 2.3752(9) . ?
Si6 C16 1.903(2) . ?
B Li 2.401(6) . ?
B Li 2.425(6) 3_565 ?
B H1 1.11(3) . ?
B H2 1.18(3) . ?
B H3 1.23(3) . ?
C1 C2 1.410(3) . ?
C1 C6 1.419(3) . ?
C2 C3 1.398(3) . ?
C2 C7 1.523(3) . ?
C3 C4 1.382(4) . ?
C3 H4 0.9500 . ?
C4 C5 1.381(4) . ?
C4 C10 1.520(3) . ?
C5 C6 1.393(3) . ?
C5 H5 0.9500 . ?
C6 C13 1.514(3) . ?
C7 C8 1.524(4) . ?
C7 C9 1.532(4) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.517(4) . ?
C10 C12 1.519(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.530(4) . ?
C13 C15 1.528(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.406(3) . ?
C16 C17 1.421(3) . ?
C17 C18 1.391(3) . ?
C17 C22 1.522(3) . ?
C18 C19 1.385(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(3) . ?
C19 C25 1.516(4) . ?
C20 C21 1.389(3) . ?
C20 H20 0.9500 . ?
C21 C28 1.524(3) . ?
C22 C24 1.524(4) . ?
C22 C23 1.537(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.523(5) . ?
C25 C27 1.523(5) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.510(4) . ?
C28 C30 1.519(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.413(3) . ?
C31 C36 1.422(3) . ?
C32 C33 1.401(3) . ?
C32 C37 1.525(3) . ?
C33 C34 1.382(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(3) . ?
C34 C40 1.517(3) . ?
C35 C36 1.391(3) . ?
C35 H35 0.9500 . ?
C36 C43 1.523(3) . ?
C37 C39 1.522(4) . ?
C37 C38 1.528(4) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.509(5) . ?
C40 C42 1.529(5) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.521(4) . ?
C43 C45 1.523(3) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C51 1.418(4) . ?
C46 C47 1.422(3) . ?
C47 C48 1.397(4) . ?
C47 C52 1.515(4) . ?
C48 C49 1.378(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.384(5) . ?
C49 C55 1.529(4) . ?
C50 C51 1.390(4) . ?
C50 H50 0.9500 . ?
C51 C58 1.521(4) . ?
C52 C53 1.531(4) . ?
C52 C54 1.540(4) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56B 1.435(6) . ?
C55 C56A 1.436(7) . ?
C55 C57B 1.440(8) . ?
C55 C57A 1.445(7) . ?
C55 H55A 1.0000 . ?
C55 H55B 1.0000 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C57A H57A 0.9800 . ?
C57A H57B 0.9800 . ?
C57A H57C 0.9800 . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
C57B H57D 0.9800 . ?
C57B H57E 0.9800 . ?
C57B H57F 0.9800 . ?
C58 C60 1.532(4) . ?
C58 C59 1.533(4) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C66 1.412(3) . ?
C61 C62 1.422(3) . ?
C62 C63 1.395(3) . ?
C62 C67 1.525(4) . ?
C63 C64 1.377(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.389(4) . ?
C64 C70 1.524(4) . ?
C65 C66 1.396(3) . ?
C65 H65 0.9500 . ?
C66 C73 1.525(3) . ?
C67 C68 1.528(4) . ?
C67 C69 1.529(4) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C72 1.522(5) . ?
C70 C71 1.526(5) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.523(4) . ?
C73 C75 1.532(4) . ?
C73 H73 1.0000 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
Li O 1.883(6) . ?
Li B 2.424(6) 3_565 ?
Li Li 2.940(11) 3_565 ?
Li H2 2.11(3) . ?
Li H3 1.94(3) . ?
O C76 1.426(4) . ?
O C79 1.454(4) . ?
C76 C77B 1.528(19) . ?
C76 C77A 1.522(6) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 H76C 0.9900 . ?
C76 H76D 0.9900 . ?
C77A C78 1.485(8) . ?
C77A H77A 0.9900 . ?
C77A H77B 0.9900 . ?
C77B C78 1.26(2) . ?
C77B H77C 0.9900 . ?
C77B H77D 0.9900 . ?
C78 C79 1.501(6) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 H78C 0.9900 . ?
C78 H78D 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80_1 C81_1 1.3900 . ?
C80_1 C85_1 1.3900 . ?
C80_1 H80_1 0.9500 . ?
C81_1 C82_1 1.3900 . ?
C81_1 H81_1 0.9500 . ?
C82_1 C83_1 1.3900 . ?
C82_1 H82_1 0.9500 . ?
C83_1 C84_1 1.3900 . ?
C83_1 H83_1 0.9500 . ?
C84_1 C85_1 1.3900 . ?
C84_1 H84_1 0.9500 . ?
C85_1 H85_1 0.9500 . ?
C86_2 C87_2 1.3900 . ?
C86_2 C91_2 1.3900 . ?
C86_2 H86_2 0.9500 . ?
C87_2 C88_2 1.3900 . ?
C87_2 H87_2 0.9500 . ?
C88_2 C89_2 1.3900 . ?
C88_2 H88_2 0.9500 . ?
C89_2 C90_2 1.3900 . ?
C89_2 H89_2 0.9500 . ?
C90_2 C91_2 1.3900 . ?
C90_2 H90_2 0.9500 . ?
C91_2 H91_2 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si4 Si1 Si6 77.94(3) . . ?
Si4 Si1 Si2 97.58(3) . . ?
Si6 Si1 Si2 98.58(3) . . ?
Si4 Si1 Si3 57.00(2) . . ?
Si6 Si1 Si3 55.72(2) . . ?
Si2 Si1 Si3 55.88(2) . . ?
C31 Si2 B 114.11(11) . . ?
C31 Si2 Si3 110.95(7) . . ?
B Si2 Si3 121.60(9) . . ?
C31 Si2 Si1 119.27(7) . . ?
B Si2 Si1 116.50(9) . . ?
Si3 Si2 Si1 66.44(3) . . ?
Si6 Si3 Si2 100.88(3) . . ?
Si6 Si3 Si4 77.72(3) . . ?
Si2 Si3 Si4 97.78(3) . . ?
Si6 Si3 Si1 56.86(2) . . ?
Si2 Si3 Si1 57.68(2) . . ?
Si4 Si3 Si1 55.45(2) . . ?
C1 Si4 Si1 128.65(8) . . ?
C1 Si4 Si3 121.19(7) . . ?
Si1 Si4 Si3 67.55(3) . . ?
C1 Si4 Si5 132.71(7) . . ?
Si1 Si4 Si5 94.68(3) . . ?
Si3 Si4 Si5 89.64(3) . . ?
C61 Si5 C46 107.19(10) . . ?
C61 Si5 Si6 108.74(7) . . ?
C46 Si5 Si6 128.79(8) . . ?
C61 Si5 Si4 129.96(8) . . ?
C46 Si5 Si4 105.91(8) . . ?
Si6 Si5 Si4 76.46(3) . . ?
C16 Si6 Si3 131.96(8) . . ?
C16 Si6 Si1 117.80(7) . . ?
Si3 Si6 Si1 67.42(3) . . ?
C16 Si6 Si5 133.21(8) . . ?
Si3 Si6 Si5 90.56(3) . . ?
Si1 Si6 Si5 93.78(3) . . ?
Si2 B Li 137.4(2) . . ?
Si2 B Li 142.62(19) . 3_565 ?
Li B Li 75.1(2) . 3_565 ?
Si2 B H1 107.3(17) . . ?
Li B H1 115.3(17) . . ?
Li B H1 46.3(17) 3_565 . ?
Si2 B H2 108.7(15) . . ?
Li B H2 61.3(15) . . ?
Li B H2 66.3(15) 3_565 . ?
H1 B H2 105(2) . . ?
Si2 B H3 108.9(16) . . ?
Li B H3 53.3(16) . . ?
Li B H3 106.7(16) 3_565 . ?
H1 B H3 113(2) . . ?
H2 B H3 113(2) . . ?
C2 C1 C6 118.4(2) . . ?
C2 C1 Si4 121.50(17) . . ?
C6 C1 Si4 120.06(17) . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 C7 117.7(2) . . ?
C1 C2 C7 122.8(2) . . ?
C4 C3 C2 122.5(2) . . ?
C4 C3 H4 118.7 . . ?
C2 C3 H4 118.7 . . ?
C3 C4 C5 117.5(2) . . ?
C3 C4 C10 123.4(2) . . ?
C5 C4 C10 119.1(2) . . ?
C4 C5 C6 122.8(2) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 C13 117.9(2) . . ?
C1 C6 C13 122.8(2) . . ?
C2 C7 C8 111.4(2) . . ?
C2 C7 C9 112.6(2) . . ?
C8 C7 C9 110.3(2) . . ?
C2 C7 H7 107.4 . . ?
C8 C7 H7 107.4 . . ?
C9 C7 H7 107.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 109.2(2) . . ?
C11 C10 C4 110.4(2) . . ?
C12 C10 C4 114.3(2) . . ?
C11 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C4 C10 H10 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 C14 109.9(2) . . ?
C6 C13 C15 113.2(2) . . ?
C14 C13 C15 110.5(2) . . ?
C6 C13 H13 107.6 . . ?
C14 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 118.1(2) . . ?
C21 C16 Si6 122.09(17) . . ?
C17 C16 Si6 119.48(17) . . ?
C18 C17 C16 119.5(2) . . ?
C18 C17 C22 117.4(2) . . ?
C16 C17 C22 123.2(2) . . ?
C19 C18 C17 122.5(2) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C18 C19 C20 117.4(2) . . ?
C18 C19 C25 121.1(2) . . ?
C20 C19 C25 121.5(2) . . ?
C19 C20 C21 122.4(2) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C16 119.9(2) . . ?
C20 C21 C28 117.5(2) . . ?
C16 C21 C28 122.5(2) . . ?
C17 C22 C24 111.6(2) . . ?
C17 C22 C23 111.9(2) . . ?
C24 C22 C23 109.8(2) . . ?
C17 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
C23 C22 H22 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 C26 111.0(3) . . ?
C19 C25 C27 111.4(3) . . ?
C26 C25 C27 111.1(3) . . ?
C19 C25 H25 107.7 . . ?
C26 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C30 110.4(2) . . ?
C29 C28 C21 112.1(2) . . ?
C30 C28 C21 110.4(2) . . ?
C29 C28 H28 108.0 . . ?
C30 C28 H28 108.0 . . ?
C21 C28 H28 108.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 117.8(2) . . ?
C32 C31 Si2 117.88(16) . . ?
C36 C31 Si2 124.33(16) . . ?
C33 C32 C31 120.0(2) . . ?
C33 C32 C37 117.0(2) . . ?
C31 C32 C37 122.9(2) . . ?
C34 C33 C32 122.3(2) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C33 C34 C35 117.5(2) . . ?
C33 C34 C40 121.2(2) . . ?
C35 C34 C40 121.2(2) . . ?
C34 C35 C36 122.6(2) . . ?
C34 C35 H35 118.7 . . ?
C36 C35 H35 118.7 . . ?
C35 C36 C31 119.8(2) . . ?
C35 C36 C43 119.2(2) . . ?
C31 C36 C43 121.0(2) . . ?
C39 C37 C32 112.3(2) . . ?
C39 C37 C38 111.7(3) . . ?
C32 C37 C38 110.4(2) . . ?
C39 C37 H37 107.4 . . ?
C32 C37 H37 107.4 . . ?
C38 C37 H37 107.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C34 112.0(3) . . ?
C41 C40 C42 110.4(3) . . ?
C34 C40 C42 111.8(2) . . ?
C41 C40 H40 107.5 . . ?
C34 C40 H40 107.5 . . ?
C42 C40 H40 107.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C36 110.7(2) . . ?
C44 C43 C45 110.0(2) . . ?
C36 C43 C45 115.2(2) . . ?
C44 C43 H43 106.8 . . ?
C36 C43 H43 106.8 . . ?
C45 C43 H43 106.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C51 C46 C47 117.2(2) . . ?
C51 C46 Si5 116.24(18) . . ?
C47 C46 Si5 126.43(19) . . ?
C48 C47 C46 119.5(3) . . ?
C48 C47 C52 116.5(2) . . ?
C46 C47 C52 124.1(2) . . ?
C49 C48 C47 123.0(3) . . ?
C49 C48 H48 118.5 . . ?
C47 C48 H48 118.5 . . ?
C48 C49 C50 117.4(3) . . ?
C48 C49 C55 121.9(3) . . ?
C50 C49 C55 120.7(3) . . ?
C49 C50 C51 122.2(3) . . ?
C49 C50 H50 118.9 . . ?
C51 C50 H50 118.9 . . ?
C50 C51 C46 120.6(3) . . ?
C50 C51 C58 116.4(2) . . ?
C46 C51 C58 123.0(2) . . ?
C47 C52 C53 111.6(3) . . ?
C47 C52 C54 111.9(2) . . ?
C53 C52 C54 109.4(2) . . ?
C47 C52 H52 107.9 . . ?
C53 C52 H52 107.9 . . ?
C54 C52 H52 107.9 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56B C55 C57B 118.1(9) . . ?
C56A C55 C57A 113.9(8) . . ?
C56B C55 C49 113.8(4) . . ?
C56A C55 C49 115.1(5) . . ?
C57B C55 C49 113.7(8) . . ?
C57A C55 C49 112.9(5) . . ?
C56A C55 H55A 104.5 . . ?
C57A C55 H55A 104.5 . . ?
C49 C55 H55A 104.5 . . ?
C56B C55 H55B 102.8 . . ?
C57B C55 H55B 102.8 . . ?
C49 C55 H55B 102.8 . . ?
C55 C56A H56A 109.5 . . ?
C55 C56A H56B 109.5 . . ?
H56A C56A H56B 109.5 . . ?
C55 C56A H56C 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C55 C57A H57A 109.5 . . ?
C55 C57A H57B 109.5 . . ?
H57A C57A H57B 109.5 . . ?
C55 C57A H57C 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
C55 C56B H56D 109.5 . . ?
C55 C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
C55 C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C55 C57B H57D 109.5 . . ?
C55 C57B H57E 109.5 . . ?
H57D C57B H57E 109.5 . . ?
C55 C57B H57F 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
C51 C58 C60 110.8(2) . . ?
C51 C58 C59 112.3(2) . . ?
C60 C58 C59 111.5(2) . . ?
C51 C58 H58 107.3 . . ?
C60 C58 H58 107.3 . . ?
C59 C58 H58 107.3 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C66 C61 C62 117.4(2) . . ?
C66 C61 Si5 126.16(17) . . ?
C62 C61 Si5 116.46(17) . . ?
C63 C62 C61 119.9(2) . . ?
C63 C62 C67 117.0(2) . . ?
C61 C62 C67 123.1(2) . . ?
C64 C63 C62 122.8(2) . . ?
C64 C63 H63 118.6 . . ?
C62 C63 H63 118.6 . . ?
C63 C64 C65 117.3(2) . . ?
C63 C64 C70 121.1(3) . . ?
C65 C64 C70 121.6(3) . . ?
C64 C65 C66 122.3(2) . . ?
C64 C65 H65 118.9 . . ?
C66 C65 H65 118.9 . . ?
C65 C66 C61 120.3(2) . . ?
C65 C66 C73 116.8(2) . . ?
C61 C66 C73 122.9(2) . . ?
C62 C67 C68 112.3(2) . . ?
C62 C67 C69 110.9(2) . . ?
C68 C67 C69 111.3(2) . . ?
C62 C67 H67 107.3 . . ?
C68 C67 H67 107.3 . . ?
C69 C67 H67 107.3 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C64 C70 C72 112.5(3) . . ?
C64 C70 C71 110.7(3) . . ?
C72 C70 C71 110.0(3) . . ?
C64 C70 H70 107.8 . . ?
C72 C70 H70 107.8 . . ?
C71 C70 H70 107.8 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C66 110.9(2) . . ?
C74 C73 C75 110.1(2) . . ?
C66 C73 C75 112.5(2) . . ?
C74 C73 H73 107.7 . . ?
C66 C73 H73 107.7 . . ?
C75 C73 H73 107.7 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O Li B 130.4(3) . . ?
O Li B 124.5(3) . 3_565 ?
B Li B 104.9(2) . 3_565 ?
O Li Li 175.2(4) . 3_565 ?
B Li Li 52.82(18) . 3_565 ?
B Li Li 52.10(18) 3_565 3_565 ?
O Li H2 135.6(9) . . ?
B Li H2 29.5(8) . . ?
B Li H2 93.9(9) 3_565 . ?
Li Li H2 49.1(8) 3_565 . ?
O Li H3 108.3(11) . . ?
B Li H3 30.5(10) . . ?
B Li H3 120.0(11) 3_565 . ?
Li Li H3 73.1(10) 3_565 . ?
H2 Li H3 59.4(13) . . ?
C76 O C79 108.1(3) . . ?
C76 O Li 128.2(3) . . ?
C79 O Li 122.7(3) . . ?
O C76 C77B 100.5(9) . . ?
O C76 C77A 105.7(3) . . ?
O C76 H76A 110.6 . . ?
C77A C76 H76A 110.6 . . ?
O C76 H76B 110.6 . . ?
C77A C76 H76B 110.6 . . ?
H76A C76 H76B 108.7 . . ?
O C76 H76C 111.7 . . ?
C77B C76 H76C 111.7 . . ?
O C76 H76D 111.7 . . ?
C77B C76 H76D 111.7 . . ?
H76C C76 H76D 109.4 . . ?
C78 C77A C76 101.0(4) . . ?
C78 C77A H77A 111.6 . . ?
C76 C77A H77A 111.6 . . ?
C78 C77A H77B 111.6 . . ?
C76 C77A H77B 111.6 . . ?
H77A C77A H77B 109.4 . . ?
C78 C77B C76 112.3(13) . . ?
C78 C77B H77C 109.1 . . ?
C76 C77B H77C 109.1 . . ?
C78 C77B H77D 109.1 . . ?
C76 C77B H77D 109.1 . . ?
H77C C77B H77D 107.9 . . ?
C77B C78 C79 105.2(9) . . ?
C77A C78 C79 103.8(4) . . ?
C77A C78 H78A 111.0 . . ?
C79 C78 H78A 111.0 . . ?
C77A C78 H78B 111.0 . . ?
C79 C78 H78B 111.0 . . ?
H78A C78 H78B 109.0 . . ?
C77B C78 H78C 110.7 . . ?
C79 C78 H78C 110.7 . . ?
C77B C78 H78D 110.7 . . ?
C79 C78 H78D 110.7 . . ?
H78C C78 H78D 108.8 . . ?
O C79 C78 106.3(3) . . ?
O C79 H79A 110.5 . . ?
C78 C79 H79A 110.5 . . ?
O C79 H79B 110.5 . . ?
C78 C79 H79B 110.5 . . ?
H79A C79 H79B 108.7 . . ?
C81_1 C80_1 C85_1 120.0 . . ?
C81_1 C80_1 H80_1 120.0 . . ?
C85_1 C80_1 H80_1 120.0 . . ?
C80_1 C81_1 C82_1 120.0 . . ?
C80_1 C81_1 H81_1 120.0 . . ?
C82_1 C81_1 H81_1 120.0 . . ?
C83_1 C82_1 C81_1 120.0 . . ?
C83_1 C82_1 H82_1 120.0 . . ?
C81_1 C82_1 H82_1 120.0 . . ?
C82_1 C83_1 C84_1 120.0 . . ?
C82_1 C83_1 H83_1 120.0 . . ?
C84_1 C83_1 H83_1 120.0 . . ?
C85_1 C84_1 C83_1 120.0 . . ?
C85_1 C84_1 H84_1 120.0 . . ?
C83_1 C84_1 H84_1 120.0 . . ?
C84_1 C85_1 C80_1 120.0 . . ?
C84_1 C85_1 H85_1 120.0 . . ?
C80_1 C85_1 H85_1 120.0 . . ?
C87_2 C86_2 C91_2 120.0 . . ?
C87_2 C86_2 H86_2 120.0 . . ?
C91_2 C86_2 H86_2 120.0 . . ?
C88_2 C87_2 C86_2 120.0 . . ?
C88_2 C87_2 H87_2 120.0 . . ?
C86_2 C87_2 H87_2 120.0 . . ?
C87_2 C88_2 C89_2 120.0 . . ?
C87_2 C88_2 H88_2 120.0 . . ?
C89_2 C88_2 H88_2 120.0 . . ?
C88_2 C89_2 C90_2 120.0 . . ?
C88_2 C89_2 H89_2 120.0 . . ?
C90_2 C89_2 H89_2 120.0 . . ?
C89_2 C90_2 C91_2 120.0 . . ?
C89_2 C90_2 H90_2 120.0 . . ?
C91_2 C90_2 H90_2 120.0 . . ?
C90_2 C91_2 C86_2 120.0 . . ?
C90_2 C91_2 H91_2 120.0 . . ?
C86_2 C91_2 H91_2 120.0 . . ?

_refine_diff_density_max         1.192
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.092

_shelxl_version_number           2014/6


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

data_sh3716
_database_code_depnum_ccdc_archive 'CCDC 1877381'
loop_
_audit_author_name
_audit_author_address
'Volker Huch'
;Uni des Saarlandes
Germany
;
_audit_update_record             
;
2018-11-06 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C82 H120 O Si6'
_chemical_formula_sum            'C82 H120 O Si6'
_chemical_formula_weight         1290.31

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   18.8229(6)
_cell_length_b                   28.6659(10)
_cell_length_c                   30.7990(12)
_cell_angle_alpha                90
_cell_angle_beta                 107.786(2)
_cell_angle_gamma                90
_cell_volume                     15824.1(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    132(2)
_cell_measurement_reflns_used    9744
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.69

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_F_000             5632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.672
_exptl_crystal_size_mid          0.453
_exptl_crystal_size_min          0.385
_exptl_absorpt_coefficient_mu    0.147
_shelx_estimated_absorpt_T_min   0.908
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6696
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      132(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            152878
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         0.993
_diffrn_reflns_theta_max         27.929
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             37861
_reflns_number_gt                26157
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²+20.6860P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         37861
_refine_ls_number_parameters     1743
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.1598
_refine_ls_wR_factor_gt          0.1395
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si -0.02600(4) 0.76637(2) 0.73802(2) 0.01847(14) Uani 1 1 d . . . . .
Si2 Si 0.09490(4) 0.74690(2) 0.78758(2) 0.01783(14) Uani 1 1 d . . . . .
Si3 Si 0.09837(3) 0.76918(2) 0.71420(2) 0.01745(13) Uani 1 1 d . . . . .
Si4 Si 0.01257(4) 0.83080(2) 0.70523(2) 0.01823(14) Uani 1 1 d . . . . .
Si5 Si -0.04968(3) 0.81003(2) 0.62937(2) 0.01616(13) Uani 1 1 d . . . . .
Si6 Si -0.01634(3) 0.73774(2) 0.66834(2) 0.01588(13) Uani 1 1 d . . . . .
O1 O 0.05191(13) 0.92156(8) 0.69898(8) 0.0456(5) Uani 1 1 d . . . . .
C1 C 0.02332(15) 0.89674(10) 0.72134(9) 0.0298(6) Uani 1 1 d . . . . .
C2 C -0.01050(16) 0.91808(11) 0.75467(11) 0.0376(7) Uani 1 1 d . . . . .
C3 C -0.0337(2) 0.96492(13) 0.74886(14) 0.0563(10) Uani 1 1 d . . . . .
H3 H -0.0273 0.9826 0.7242 0.068 Uiso 1 1 calc R U . . .
C4 C -0.0656(2) 0.98510(16) 0.77885(19) 0.0765(14) Uani 1 1 d . . . . .
H4 H -0.0818 1.0166 0.7749 0.092 Uiso 1 1 calc R U . . .
C5 C -0.0740(3) 0.9589(2) 0.81518(19) 0.0869(17) Uani 1 1 d . . . . .
H5 H -0.0958 0.9727 0.8361 0.104 Uiso 1 1 calc R U . . .
C6 C -0.0508(2) 0.91324(18) 0.82085(16) 0.0740(13) Uani 1 1 d . . . . .
H6 H -0.0565 0.8958 0.8458 0.089 Uiso 1 1 calc R U . . .
C7 C -0.0196(2) 0.89259(13) 0.79113(12) 0.0502(9) Uani 1 1 d . . . . .
H7 H -0.0042 0.8609 0.7953 0.060 Uiso 1 1 calc R U . . .
C8 C -0.05017(13) 0.67683(8) 0.64831(8) 0.0174(5) Uani 1 1 d . . . . .
C9 C -0.12601(13) 0.66573(9) 0.64273(8) 0.0210(5) Uani 1 1 d . . . . .
C10 C -0.15051(14) 0.61996(9) 0.63265(9) 0.0252(5) Uani 1 1 d . . . . .
H10 H -0.2014 0.6129 0.6287 0.030 Uiso 1 1 calc R U . . .
C11 C -0.10330(14) 0.58441(9) 0.62811(9) 0.0267(6) Uani 1 1 d . . . . .
C12 C -0.03026(14) 0.59606(9) 0.63164(9) 0.0249(5) Uani 1 1 d . . . . .
H12 H 0.0023 0.5724 0.6274 0.030 Uiso 1 1 calc R U . . .
C13 C -0.00288(13) 0.64133(8) 0.64125(8) 0.0199(5) Uani 1 1 d . . . . .
C14 C -0.18259(14) 0.70120(9) 0.64890(9) 0.0260(6) Uani 1 1 d . . . . .
H14 H -0.1596 0.7329 0.6507 0.031 Uiso 1 1 calc R U . . .
C15 C -0.25551(14) 0.70146(10) 0.60923(11) 0.0345(7) Uani 1 1 d . . . . .
H15A H -0.2443 0.7056 0.5804 0.052 Uiso 1 1 calc R U . . .
H15B H -0.2872 0.7272 0.6133 0.052 Uiso 1 1 calc R U . . .
H15C H -0.2817 0.6718 0.6086 0.052 Uiso 1 1 calc R U . . .
C16 C -0.19958(16) 0.69243(11) 0.69383(10) 0.0361(7) Uani 1 1 d . . . . .
H16A H -0.2196 0.6609 0.6937 0.054 Uiso 1 1 calc R U . . .
H16B H -0.2364 0.7152 0.6971 0.054 Uiso 1 1 calc R U . . .
H16C H -0.1536 0.6956 0.7194 0.054 Uiso 1 1 calc R U . . .
C17 C -0.12998(15) 0.53422(9) 0.62080(11) 0.0364(7) Uani 1 1 d . . . . .
H17 H -0.0892 0.5152 0.6150 0.044 Uiso 1 1 calc R U . . .
C18 C -0.19900(18) 0.52918(11) 0.57949(11) 0.0428(8) Uani 1 1 d . . . . .
H18A H -0.2402 0.5470 0.5845 0.064 Uiso 1 1 calc R U . . .
H18B H -0.2131 0.4962 0.5750 0.064 Uiso 1 1 calc R U . . .
H18C H -0.1882 0.5411 0.5523 0.064 Uiso 1 1 calc R U . . .
C19 C -0.1447(2) 0.51484(12) 0.66322(13) 0.0604(11) Uani 1 1 d . . . . .
H19A H -0.0995 0.5177 0.6893 0.091 Uiso 1 1 calc R U . . .
H19B H -0.1589 0.4819 0.6584 0.091 Uiso 1 1 calc R U . . .
H19C H -0.1853 0.5324 0.6693 0.091 Uiso 1 1 calc R U . . .
C20 C 0.07841(13) 0.65019(8) 0.64479(9) 0.0222(5) Uani 1 1 d . . . . .
H20 H 0.0848 0.6846 0.6424 0.027 Uiso 1 1 calc R U . . .
C21 C 0.13080(14) 0.63457(11) 0.69099(10) 0.0334(6) Uani 1 1 d . . . . .
H21A H 0.1184 0.6514 0.7154 0.050 Uiso 1 1 calc R U . . .
H21B H 0.1825 0.6414 0.6924 0.050 Uiso 1 1 calc R U . . .
H21C H 0.1251 0.6010 0.6947 0.050 Uiso 1 1 calc R U . . .
C22 C 0.10039(15) 0.62714(10) 0.60594(10) 0.0314(6) Uani 1 1 d . . . . .
H22A H 0.1022 0.5932 0.6101 0.047 Uiso 1 1 calc R U . . .
H22B H 0.1496 0.6385 0.6061 0.047 Uiso 1 1 calc R U . . .
H22C H 0.0635 0.6350 0.5767 0.047 Uiso 1 1 calc R U . . .
C23 C 0.12581(13) 0.79064(9) 0.83687(8) 0.0204(5) Uani 1 1 d . . . . .
C24 C 0.09266(14) 0.78550(9) 0.87218(8) 0.0256(5) Uani 1 1 d . . . . .
C25 C 0.10852(16) 0.81679(10) 0.90856(9) 0.0314(6) Uani 1 1 d . . . . .
H25 H 0.0855 0.8124 0.9317 0.038 Uiso 1 1 calc R U . . .
C26 C 0.15672(15) 0.85404(10) 0.91197(9) 0.0296(6) Uani 1 1 d . . . . .
C27 C 0.18963(15) 0.85869(9) 0.87781(9) 0.0275(6) Uani 1 1 d . . . . .
H27 H 0.2234 0.8838 0.8797 0.033 Uiso 1 1 calc R U . . .
C28 C 0.17605(13) 0.82846(9) 0.84051(8) 0.0216(5) Uani 1 1 d . . . . .
C29 C 0.04051(16) 0.74539(10) 0.87364(9) 0.0374(7) Uani 1 1 d D U . . .
H29A H 0.0276 0.7280 0.8441 0.045 Uiso 0.50(5) 1 calc R U P A 1
H29B H 0.0349 0.7272 0.8451 0.045 Uiso 0.50(5) 1 calc R U P A 2
C30 C 0.0785(3) 0.71200(14) 0.91269(11) 0.0740(13) Uani 1 1 d D U . . .
H30A H 0.0926 0.7291 0.9416 0.111 Uiso 1 1 calc R U . . .
H30B H 0.1232 0.6987 0.9075 0.111 Uiso 1 1 calc R U . . .
H30C H 0.0439 0.6868 0.9139 0.111 Uiso 1 1 calc R U . . .
C31A C -0.0312(9) 0.7590(8) 0.8837(10) 0.061(3) Uani 0.50(5) 1 d D U P A 1
H31A H -0.0609 0.7309 0.8839 0.091 Uiso 0.50(5) 1 calc R U P A 1
H31B H -0.0189 0.7743 0.9135 0.091 Uiso 0.50(5) 1 calc R U P A 1
H31C H -0.0600 0.7805 0.8601 0.091 Uiso 0.50(5) 1 calc R U P A 1
C31B C -0.0374(7) 0.7662(8) 0.8681(10) 0.058(3) Uani 0.50(5) 1 d D U P A 2
H31D H -0.0723 0.7411 0.8689 0.087 Uiso 0.50(5) 1 calc R U P A 2
H31E H -0.0342 0.7882 0.8930 0.087 Uiso 0.50(5) 1 calc R U P A 2
H31F H -0.0551 0.7827 0.8388 0.087 Uiso 0.50(5) 1 calc R U P A 2
C32 C 0.17083(18) 0.88916(11) 0.95061(10) 0.0375(7) Uani 1 1 d . . . . .
H32 H 0.2155 0.9080 0.9506 0.045 Uiso 1 1 calc R U . . .
C33 C 0.1871(3) 0.86662(15) 0.99729(12) 0.0816(15) Uani 1 1 d . . . . .
H33A H 0.1990 0.8909 1.0209 0.122 Uiso 1 1 calc R U . . .
H33B H 0.2296 0.8454 1.0023 0.122 Uiso 1 1 calc R U . . .
H33C H 0.1432 0.8491 0.9988 0.122 Uiso 1 1 calc R U . . .
C34 C 0.1052(2) 0.92225(13) 0.94207(14) 0.0602(10) Uani 1 1 d . . . . .
H34A H 0.0959 0.9369 0.9121 0.090 Uiso 1 1 calc R U . . .
H34B H 0.1165 0.9464 0.9657 0.090 Uiso 1 1 calc R U . . .
H34C H 0.0608 0.9049 0.9429 0.090 Uiso 1 1 calc R U . . .
C35 C 0.21764(15) 0.84005(9) 0.80654(8) 0.0283(6) Uani 1 1 d . . . . .
H35 H 0.2018 0.8173 0.7807 0.034 Uiso 1 1 calc R U . . .
C36 C 0.19752(18) 0.88937(11) 0.78712(11) 0.0448(8) Uani 1 1 d . . . . .
H36A H 0.2180 0.9124 0.8112 0.067 Uiso 1 1 calc R U . . .
H36B H 0.1431 0.8926 0.7757 0.067 Uiso 1 1 calc R U . . .
H36C H 0.2186 0.8945 0.7621 0.067 Uiso 1 1 calc R U . . .
C37 C 0.30235(16) 0.83652(10) 0.82749(11) 0.0363(7) Uani 1 1 d . . . . .
H37A H 0.3194 0.8598 0.8518 0.054 Uiso 1 1 calc R U . . .
H37B H 0.3264 0.8423 0.8039 0.054 Uiso 1 1 calc R U . . .
H37C H 0.3155 0.8052 0.8402 0.054 Uiso 1 1 calc R U . . .
C38 C 0.12604(13) 0.68462(8) 0.80696(8) 0.0197(5) Uani 1 1 d . . . . .
C39 C 0.07820(14) 0.64609(9) 0.80652(8) 0.0220(5) Uani 1 1 d . . . . .
C40 C 0.10922(15) 0.60280(9) 0.82309(9) 0.0290(6) Uani 1 1 d . . . . .
H40 H 0.0765 0.5777 0.8236 0.035 Uiso 1 1 calc R U . . .
C41 C 0.18511(16) 0.59494(10) 0.83876(11) 0.0353(7) Uani 1 1 d . . . . .
C42 C 0.23134(15) 0.63240(10) 0.83833(11) 0.0357(7) Uani 1 1 d . . . . .
H42 H 0.2838 0.6278 0.8486 0.043 Uiso 1 1 calc R U . . .
C43 C 0.20395(14) 0.67643(9) 0.82350(9) 0.0241(5) Uani 1 1 d . . . . .
C44 C -0.00649(15) 0.64679(10) 0.78774(10) 0.0310(6) Uani 1 1 d . . . . .
H44 H -0.0224 0.6786 0.7753 0.037 Uiso 1 1 calc R U . . .
C45 C -0.04453(17) 0.63594(12) 0.82391(12) 0.0451(8) Uani 1 1 d . . . . .
H45A H -0.0301 0.6046 0.8363 0.068 Uiso 1 1 calc R U . . .
H45B H -0.0988 0.6373 0.8101 0.068 Uiso 1 1 calc R U . . .
H45C H -0.0291 0.6589 0.8485 0.068 Uiso 1 1 calc R U . . .
C46 C -0.03435(18) 0.61147(12) 0.74901(10) 0.0449(8) Uani 1 1 d . . . . .
H46A H -0.0099 0.6173 0.7256 0.067 Uiso 1 1 calc R U . . .
H46B H -0.0885 0.6147 0.7355 0.067 Uiso 1 1 calc R U . . .
H46C H -0.0225 0.5798 0.7611 0.067 Uiso 1 1 calc R U . . .
C47 C 0.21673(18) 0.54693(11) 0.85545(14) 0.0517(9) Uani 1 1 d . . . . .
H47 H 0.1737 0.5249 0.8505 0.062 Uiso 1 1 calc R U . . .
C48 C 0.2578(3) 0.54785(17) 0.90598(18) 0.0992(18) Uani 1 1 d . . . . .
H48A H 0.3007 0.5689 0.9118 0.149 Uiso 1 1 calc R U . . .
H48B H 0.2751 0.5163 0.9163 0.149 Uiso 1 1 calc R U . . .
H48C H 0.2241 0.5589 0.9225 0.149 Uiso 1 1 calc R U . . .
C49 C 0.2657(2) 0.52895(13) 0.82851(19) 0.0783(14) Uani 1 1 d . . . . .
H49A H 0.2372 0.5282 0.7960 0.117 Uiso 1 1 calc R U . . .
H49B H 0.2828 0.4974 0.8388 0.117 Uiso 1 1 calc R U . . .
H49C H 0.3090 0.5495 0.8332 0.117 Uiso 1 1 calc R U . . .
C50 C 0.26173(14) 0.71441(9) 0.82513(9) 0.0278(6) Uani 1 1 d . . . . .
H50 H 0.2348 0.7450 0.8194 0.033 Uiso 1 1 calc R U . . .
C51 C 0.3195(2) 0.71712(14) 0.87169(14) 0.0733(14) Uani 1 1 d . . . . .
H51A H 0.2950 0.7253 0.8945 0.110 Uiso 1 1 calc R U . . .
H51B H 0.3566 0.7410 0.8713 0.110 Uiso 1 1 calc R U . . .
H51C H 0.3442 0.6868 0.8793 0.110 Uiso 1 1 calc R U . . .
C52 C 0.2979(2) 0.70748(12) 0.78759(15) 0.0564(10) Uani 1 1 d . . . . .
H52A H 0.3248 0.6777 0.7922 0.085 Uiso 1 1 calc R U . . .
H52B H 0.3330 0.7330 0.7885 0.085 Uiso 1 1 calc R U . . .
H52C H 0.2593 0.7072 0.7579 0.085 Uiso 1 1 calc R U . . .
C53 C -0.15502(13) 0.81412(8) 0.60119(8) 0.0189(5) Uani 1 1 d . . . . .
C54 C -0.18412(14) 0.79489(9) 0.55712(8) 0.0241(5) Uani 1 1 d . . . . .
C55 C -0.26000(15) 0.79962(10) 0.53317(9) 0.0286(6) Uani 1 1 d . . . . .
H55 H -0.2784 0.7869 0.5033 0.034 Uiso 1 1 calc R U . . .
C56 C -0.30890(14) 0.82217(9) 0.55159(9) 0.0286(6) Uani 1 1 d . . . . .
C57 C -0.28062(14) 0.83969(9) 0.59517(9) 0.0264(6) Uani 1 1 d . . . . .
H57 H -0.3140 0.8545 0.6086 0.032 Uiso 1 1 calc R U . . .
C58 C -0.20519(13) 0.83674(9) 0.62064(8) 0.0214(5) Uani 1 1 d . . . . .
C59 C -0.13559(15) 0.76995(11) 0.53258(9) 0.0327(6) Uani 1 1 d . . . . .
H59 H -0.0842 0.7673 0.5546 0.039 Uiso 1 1 calc R U . . .
C60 C -0.12994(18) 0.79932(14) 0.49223(10) 0.0498(9) Uani 1 1 d . . . . .
H60A H -0.1799 0.8042 0.4708 0.075 Uiso 1 1 calc R U . . .
H60B H -0.0988 0.7830 0.4767 0.075 Uiso 1 1 calc R U . . .
H60C H -0.1074 0.8296 0.5033 0.075 Uiso 1 1 calc R U . . .
C61 C -0.16266(18) 0.72033(12) 0.51709(12) 0.0510(9) Uani 1 1 d . . . . .
H61A H -0.2142 0.7216 0.4970 0.077 Uiso 1 1 calc R U . . .
H61B H -0.1603 0.7011 0.5438 0.077 Uiso 1 1 calc R U . . .
H61C H -0.1307 0.7066 0.5006 0.077 Uiso 1 1 calc R U . . .
C62 C -0.39092(15) 0.82931(10) 0.52529(10) 0.0375(7) Uani 1 1 d D U . . .
H62A H -0.4099 0.8327 0.5521 0.045 Uiso 0.214(15) 1 calc R U P B 1
H62B H -0.4210 0.8237 0.5465 0.045 Uiso 0.786(15) 1 calc R U P B 2
C63 C -0.4038(2) 0.87917(15) 0.50832(18) 0.0862(16) Uani 1 1 d D U . . .
H63A H -0.3845 0.9006 0.5340 0.129 Uiso 1 1 calc R U . . .
H63B H -0.4573 0.8845 0.4944 0.129 Uiso 1 1 calc R U . . .
H63C H -0.3778 0.8846 0.4856 0.129 Uiso 1 1 calc R U . . .
C64A C -0.4256(10) 0.7823(5) 0.5089(11) 0.058(4) Uani 0.214(15) 1 d D U P B 1
H64A H -0.3967 0.7667 0.4915 0.087 Uiso 0.214(15) 1 calc R U P B 1
H64B H -0.4771 0.7868 0.4894 0.087 Uiso 0.214(15) 1 calc R U P B 1
H64C H -0.4254 0.7631 0.5353 0.087 Uiso 0.214(15) 1 calc R U P B 1
C64B C -0.4206(3) 0.7982(3) 0.4843(3) 0.067(2) Uani 0.786(15) 1 d D U P B 2
H64D H -0.3979 0.8070 0.4608 0.100 Uiso 0.786(15) 1 calc R U P B 2
H64E H -0.4749 0.8017 0.4723 0.100 Uiso 0.786(15) 1 calc R U P B 2
H64F H -0.4082 0.7656 0.4932 0.100 Uiso 0.786(15) 1 calc R U P B 2
C65 C -0.18225(14) 0.85803(9) 0.66799(9) 0.0253(5) Uani 1 1 d . . . . .
H65 H -0.1265 0.8584 0.6792 0.030 Uiso 1 1 calc R U . . .
C66 C -0.20867(16) 0.82788(10) 0.70110(9) 0.0321(6) Uani 1 1 d . . . . .
H66A H -0.2633 0.8276 0.6917 0.048 Uiso 1 1 calc R U . . .
H66B H -0.1895 0.8408 0.7319 0.048 Uiso 1 1 calc R U . . .
H66C H -0.1901 0.7960 0.7009 0.048 Uiso 1 1 calc R U . . .
C67 C -0.20872(16) 0.90854(10) 0.66867(10) 0.0349(7) Uani 1 1 d . . . . .
H67A H -0.1915 0.9273 0.6473 0.052 Uiso 1 1 calc R U . . .
H67B H -0.1883 0.9213 0.6995 0.052 Uiso 1 1 calc R U . . .
H67C H -0.2633 0.9093 0.6597 0.052 Uiso 1 1 calc R U . . .
C68 C -0.00335(13) 0.83804(8) 0.58832(8) 0.0185(5) Uani 1 1 d . . . . .
C69 C -0.02148(14) 0.88534(9) 0.57541(9) 0.0239(5) Uani 1 1 d . . . . .
C70 C 0.00734(15) 0.90646(9) 0.54362(9) 0.0296(6) Uani 1 1 d . . . . .
H70 H -0.0054 0.9380 0.5354 0.035 Uiso 1 1 calc R U . . .
C71 C 0.05375(15) 0.88332(10) 0.52360(9) 0.0279(6) Uani 1 1 d . . . . .
C72 C 0.07162(14) 0.83764(9) 0.53638(8) 0.0254(5) Uani 1 1 d . . . . .
H72 H 0.1037 0.8212 0.5231 0.030 Uiso 1 1 calc R U . . .
C73 C 0.04440(13) 0.81455(9) 0.56804(8) 0.0210(5) Uani 1 1 d . . . . .
C74 C -0.07489(16) 0.91458(9) 0.59272(10) 0.0307(6) Uani 1 1 d . . . . .
H74 H -0.0840 0.8978 0.6190 0.037 Uiso 1 1 calc R U . . .
C75 C -0.15004(17) 0.92080(11) 0.55541(12) 0.0442(8) Uani 1 1 d . . . . .
H75A H -0.1420 0.9366 0.5291 0.066 Uiso 1 1 calc R U . . .
H75B H -0.1834 0.9396 0.5673 0.066 Uiso 1 1 calc R U . . .
H75C H -0.1726 0.8902 0.5460 0.066 Uiso 1 1 calc R U . . .
C76 C -0.0434(2) 0.96292(10) 0.60902(12) 0.0463(8) Uani 1 1 d . . . . .
H76A H 0.0053 0.9596 0.6322 0.069 Uiso 1 1 calc R U . . .
H76B H -0.0777 0.9794 0.6221 0.069 Uiso 1 1 calc R U . . .
H76C H -0.0377 0.9808 0.5831 0.069 Uiso 1 1 calc R U . . .
C77 C 0.08281(17) 0.90648(10) 0.48789(10) 0.0354(7) Uani 1 1 d . . . . .
H77 H 0.1136 0.8829 0.4778 0.042 Uiso 1 1 calc R U . . .
C78 C 0.0184(2) 0.92006(12) 0.44621(11) 0.0492(9) Uani 1 1 d . . . . .
H78A H -0.0138 0.8929 0.4354 0.074 Uiso 1 1 calc R U . . .
H78B H 0.0382 0.9309 0.4220 0.074 Uiso 1 1 calc R U . . .
H78C H -0.0106 0.9451 0.4544 0.074 Uiso 1 1 calc R U . . .
C79 C 0.1331(2) 0.94776(12) 0.50744(11) 0.0486(9) Uani 1 1 d . . . . .
H79A H 0.1044 0.9717 0.5175 0.073 Uiso 1 1 calc R U . . .
H79B H 0.1527 0.9608 0.4840 0.073 Uiso 1 1 calc R U . . .
H79C H 0.1747 0.9374 0.5335 0.073 Uiso 1 1 calc R U . . .
C80 C 0.06946(14) 0.76415(9) 0.57833(8) 0.0229(5) Uani 1 1 d . . . . .
H80 H 0.0392 0.7501 0.5966 0.027 Uiso 1 1 calc R U . . .
C81 C 0.05707(19) 0.73459(10) 0.53495(10) 0.0388(7) Uani 1 1 d . . . . .
H81A H 0.0049 0.7371 0.5161 0.058 Uiso 1 1 calc R U . . .
H81B H 0.0688 0.7019 0.5434 0.058 Uiso 1 1 calc R U . . .
H81C H 0.0896 0.7459 0.5177 0.058 Uiso 1 1 calc R U . . .
C82 C 0.15137(14) 0.76248(10) 0.60731(10) 0.0321(6) Uani 1 1 d . . . . .
H82A H 0.1825 0.7753 0.5899 0.048 Uiso 1 1 calc R U . . .
H82B H 0.1659 0.7301 0.6156 0.048 Uiso 1 1 calc R U . . .
H82C H 0.1582 0.7810 0.6351 0.048 Uiso 1 1 calc R U . . .
Si7 Si 0.60283(4) 0.46160(2) 0.73953(2) 0.02008(14) Uani 1 1 d . . . . .
Si8 Si 0.60354(4) 0.48679(2) 0.81271(2) 0.02124(14) Uani 1 1 d . . . . .
Si9 Si 0.48085(4) 0.46873(2) 0.76527(2) 0.02085(14) Uani 1 1 d . . . . .
Si10 Si 0.51450(4) 0.40196(2) 0.73346(2) 0.01951(14) Uani 1 1 d . . . . .
Si11 Si 0.45194(4) 0.42187(2) 0.65721(2) 0.02045(14) Uani 1 1 d . . . . .
Si12 Si 0.48901(4) 0.49451(2) 0.69459(2) 0.02058(14) Uani 1 1 d . . . . .
O2 O 0.55206(13) 0.30997(7) 0.73285(8) 0.0454(5) Uani 1 1 d . . . . .
C83 C 0.52350(15) 0.33715(9) 0.75314(9) 0.0302(6) Uani 1 1 d . . . . .
C84 C 0.48829(15) 0.31983(10) 0.78749(10) 0.0321(6) Uani 1 1 d . . . . .
C85 C 0.48395(18) 0.34747(12) 0.82350(11) 0.0418(7) Uani 1 1 d . . . . .
H85 H 0.5035 0.3783 0.8266 0.050 Uiso 1 1 calc R U . . .
C86 C 0.4514(2) 0.33069(14) 0.85503(13) 0.0553(9) Uani 1 1 d . . . . .
H86 H 0.4501 0.3496 0.8801 0.066 Uiso 1 1 calc R U . . .
C87 C 0.4208(2) 0.28657(15) 0.85011(15) 0.0590(10) Uani 1 1 d . . . . .
H87 H 0.3979 0.2753 0.8716 0.071 Uiso 1 1 calc R U . . .
C88 C 0.42331(18) 0.25875(13) 0.81402(14) 0.0552(10) Uani 1 1 d . . . . .
H88 H 0.4013 0.2286 0.8104 0.066 Uiso 1 1 calc R U . . .
C89 C 0.45814(18) 0.27474(11) 0.78288(13) 0.0473(8) Uani 1 1 d . . . . .
H89 H 0.4614 0.2552 0.7587 0.057 Uiso 1 1 calc R U . . .
C90 C 0.45714(14) 0.55538(9) 0.67384(9) 0.0245(5) Uani 1 1 d . . . . .
C91 C 0.38188(14) 0.56739(9) 0.66920(10) 0.0275(6) Uani 1 1 d . . . . .
C92 C 0.35856(15) 0.61333(9) 0.65848(10) 0.0302(6) Uani 1 1 d . . . . .
H92 H 0.3084 0.6213 0.6557 0.036 Uiso 1 1 calc R U . . .
C93 C 0.40574(16) 0.64783(9) 0.65174(9) 0.0297(6) Uani 1 1 d . . . . .
C94 C 0.47790(15) 0.63529(9) 0.65483(9) 0.0283(6) Uani 1 1 d . . . . .
H94 H 0.5106 0.6584 0.6497 0.034 Uiso 1 1 calc R U . . .
C95 C 0.50456(14) 0.58984(9) 0.66529(9) 0.0257(5) Uani 1 1 d . . . . .
C96 C 0.32482(15) 0.53289(10) 0.67636(11) 0.0347(7) Uani 1 1 d . . . . .
H96 H 0.3463 0.5009 0.6774 0.042 Uiso 1 1 calc R U . . .
C97 C 0.25102(16) 0.53386(11) 0.63783(13) 0.0463(8) Uani 1 1 d . . . . .
H97A H 0.2251 0.5633 0.6389 0.069 Uiso 1 1 calc R U . . .
H97B H 0.2198 0.5077 0.6414 0.069 Uiso 1 1 calc R U . . .
H97C H 0.2608 0.5312 0.6085 0.069 Uiso 1 1 calc R U . . .
C98 C 0.30921(18) 0.54125(11) 0.72167(12) 0.0448(8) Uani 1 1 d . . . . .
H98A H 0.3554 0.5371 0.7469 0.067 Uiso 1 1 calc R U . . .
H98B H 0.2717 0.5189 0.7248 0.067 Uiso 1 1 calc R U . . .
H98C H 0.2905 0.5731 0.7223 0.067 Uiso 1 1 calc R U . . .
C99 C 0.37867(17) 0.69761(10) 0.64094(11) 0.0375(7) Uani 1 1 d . . . . .
H99 H 0.4218 0.7167 0.6386 0.045 Uiso 1 1 calc R U . . .
C100 C 0.31794(19) 0.69999(12) 0.59508(12) 0.0483(9) Uani 1 1 d . . . . .
H10A H 0.3370 0.6872 0.5713 0.072 Uiso 1 1 calc R U . . .
H10B H 0.3031 0.7326 0.5879 0.072 Uiso 1 1 calc R U . . .
H10C H 0.2746 0.6818 0.5965 0.072 Uiso 1 1 calc R U . . .
C101 C 0.3522(2) 0.71831(12) 0.67877(13) 0.0542(9) Uani 1 1 d . . . . .
H10D H 0.3086 0.7010 0.6810 0.081 Uiso 1 1 calc R U . . .
H10E H 0.3388 0.7511 0.6719 0.081 Uiso 1 1 calc R U . . .
H10F H 0.3923 0.7161 0.7078 0.081 Uiso 1 1 calc R U . . .
C102 C 0.58557(14) 0.58012(10) 0.66889(9) 0.0288(6) Uani 1 1 d . . . . .
H102 H 0.5912 0.5456 0.6663 0.035 Uiso 1 1 calc R U . . .
C103 C 0.60960(18) 0.60352(13) 0.63064(12) 0.0497(9) Uani 1 1 d . . . . .
H10G H 0.6141 0.6373 0.6359 0.075 Uiso 1 1 calc R U . . .
H10H H 0.5722 0.5973 0.6012 0.075 Uiso 1 1 calc R U . . .
H10I H 0.6579 0.5909 0.6304 0.075 Uiso 1 1 calc R U . . .
C104 C 0.63758(16) 0.59535(12) 0.71512(11) 0.0420(7) Uani 1 1 d . . . . .
H10J H 0.6332 0.6291 0.7186 0.063 Uiso 1 1 calc R U . . .
H10K H 0.6892 0.5876 0.7171 0.063 Uiso 1 1 calc R U . . .
H10L H 0.6238 0.5792 0.7394 0.063 Uiso 1 1 calc R U . . .
C105 C 0.63551(15) 0.55003(9) 0.82633(9) 0.0255(5) Uani 1 1 d . . . . .
C106 C 0.58798(16) 0.58901(9) 0.82478(10) 0.0307(6) Uani 1 1 d . . . . .
C107 C 0.61680(18) 0.63430(10) 0.82727(11) 0.0382(7) Uani 1 1 d . . . . .
H107 H 0.5844 0.6599 0.8268 0.046 Uiso 1 1 calc R U . . .
C108 C 0.68920(18) 0.64330(10) 0.83034(11) 0.0379(7) Uani 1 1 d . . . . .
C109 C 0.73721(17) 0.60517(10) 0.83413(10) 0.0370(7) Uani 1 1 d . . . . .
H109 H 0.7885 0.6107 0.8378 0.044 Uiso 1 1 calc R U . . .
C110 C 0.71193(16) 0.55920(10) 0.83259(10) 0.0313(6) Uani 1 1 d . . . . .
C111 C 0.50546(17) 0.58657(10) 0.82059(11) 0.0360(7) Uani 1 1 d . . . . .
H111 H 0.4893 0.5532 0.8158 0.043 Uiso 1 1 calc R U . . .
C112 C 0.4582(2) 0.61504(12) 0.77983(12) 0.0521(9) Uani 1 1 d . . . . .
H11A H 0.4720 0.6480 0.7844 0.078 Uiso 1 1 calc R U . . .
H11B H 0.4052 0.6114 0.7771 0.078 Uiso 1 1 calc R U . . .
H11C H 0.4671 0.6039 0.7519 0.078 Uiso 1 1 calc R U . . .
C113 C 0.4915(2) 0.60388(12) 0.86416(12) 0.0470(8) Uani 1 1 d . . . . .
H11D H 0.5241 0.5871 0.8904 0.071 Uiso 1 1 calc R U . . .
H11E H 0.4392 0.5983 0.8623 0.071 Uiso 1 1 calc R U . . .
H11F H 0.5020 0.6374 0.8677 0.071 Uiso 1 1 calc R U . . .
C114 C 0.71666(19) 0.69338(11) 0.83010(12) 0.0428(8) Uani 1 1 d . . . . .
H114 H 0.6719 0.7140 0.8240 0.051 Uiso 1 1 calc R U . . .
C115 C 0.7506(2) 0.70215(11) 0.79290(13) 0.0523(9) Uani 1 1 d . . . . .
H11G H 0.7691 0.7343 0.7950 0.078 Uiso 1 1 calc R U . . .
H11H H 0.7129 0.6975 0.7632 0.078 Uiso 1 1 calc R U . . .
H11I H 0.7921 0.6805 0.7960 0.078 Uiso 1 1 calc R U . . .
C116 C 0.7672(3) 0.70644(14) 0.87517(13) 0.0728(13) Uani 1 1 d . . . . .
H11J H 0.7409 0.7034 0.8980 0.109 Uiso 1 1 calc R U . . .
H11K H 0.7835 0.7388 0.8743 0.109 Uiso 1 1 calc R U . . .
H11L H 0.8108 0.6858 0.8832 0.109 Uiso 1 1 calc R U . . .
C117 C 0.76994(15) 0.52082(10) 0.83821(11) 0.0355(7) Uani 1 1 d . . . . .
H117 H 0.7449 0.4905 0.8402 0.043 Uiso 1 1 calc R U . . .
C118 C 0.80038(18) 0.51775(12) 0.79754(13) 0.0483(8) Uani 1 1 d . . . . .
H11M H 0.7592 0.5117 0.7697 0.072 Uiso 1 1 calc R U . . .
H11N H 0.8368 0.4923 0.8025 0.072 Uiso 1 1 calc R U . . .
H11O H 0.8247 0.5473 0.7944 0.072 Uiso 1 1 calc R U . . .
C119 C 0.8331(2) 0.52716(13) 0.88287(14) 0.0610(11) Uani 1 1 d . . . . .
H11P H 0.8586 0.5568 0.8821 0.091 Uiso 1 1 calc R U . . .
H11Q H 0.8687 0.5014 0.8867 0.091 Uiso 1 1 calc R U . . .
H11R H 0.8124 0.5273 0.9085 0.091 Uiso 1 1 calc R U . . .
C120 C 0.63403(14) 0.44185(9) 0.86095(8) 0.0228(5) Uani 1 1 d . . . . .
C121 C 0.59915(15) 0.44451(10) 0.89561(9) 0.0293(6) Uani 1 1 d . . . . .
C122 C 0.60947(17) 0.40914(10) 0.92803(10) 0.0348(7) Uani 1 1 d . . . . .
H122 H 0.5848 0.4114 0.9507 0.042 Uiso 1 1 calc R U . . .
C123 C 0.65421(17) 0.37110(11) 0.92831(10) 0.0371(7) Uani 1 1 d . . . . .
C124 C 0.69058(17) 0.36952(10) 0.89558(10) 0.0352(7) Uani 1 1 d . . . . .
H124 H 0.7229 0.3440 0.8960 0.042 Uiso 1 1 calc R U . . .
C125 C 0.68227(14) 0.40352(9) 0.86203(9) 0.0256(5) Uani 1 1 d . . . . .
C126 C 0.55005(19) 0.48531(11) 0.90000(11) 0.0423(8) Uani 1 1 d . . . . .
H126 H 0.5508 0.5086 0.8760 0.051 Uiso 1 1 calc R U . . .
C127 C 0.5816(3) 0.50911(15) 0.94599(14) 0.0828(15) Uani 1 1 d . . . . .
H12A H 0.5860 0.4863 0.9704 0.124 Uiso 1 1 calc R U . . .
H12B H 0.5481 0.5344 0.9487 0.124 Uiso 1 1 calc R U . . .
H12C H 0.6309 0.5220 0.9485 0.124 Uiso 1 1 calc R U . . .
C128 C 0.4687(2) 0.47076(15) 0.89193(15) 0.0681(12) Uani 1 1 d . . . . .
H12D H 0.4490 0.4570 0.8615 0.102 Uiso 1 1 calc R U . . .
H12E H 0.4390 0.4982 0.8942 0.102 Uiso 1 1 calc R U . . .
H12F H 0.4662 0.4477 0.9149 0.102 Uiso 1 1 calc R U . . .
C129 C 0.66382(19) 0.33253(12) 0.96360(11) 0.0517(9) Uani 1 1 d D U . . .
H2A7 H 0.7011 0.3110 0.9570 0.062 Uiso 0.510(6) 1 calc R U P C 1
H2B7 H 0.6527 0.3032 0.9452 0.062 Uiso 0.490(6) 1 calc R U P C 2
C1A0 C 0.7040(5) 0.3519(3) 1.0099(2) 0.069(2) Uani 0.510(6) 1 d D U P C 1
H1A1 H 0.6701 0.3720 1.0200 0.103 Uiso 0.510(6) 1 calc R U P C 1
H1A2 H 0.7472 0.3701 1.0082 0.103 Uiso 0.510(6) 1 calc R U P C 1
H1A3 H 0.7209 0.3261 1.0315 0.103 Uiso 0.510(6) 1 calc R U P C 1
C1A1 C 0.5990(4) 0.3042(3) 0.9568(3) 0.067(2) Uani 0.510(6) 1 d D U P C 1
H1A4 H 0.6108 0.2777 0.9778 0.100 Uiso 0.510(6) 1 calc R U P C 1
H1A5 H 0.5827 0.2927 0.9253 0.100 Uiso 0.510(6) 1 calc R U P C 1
H1A6 H 0.5591 0.3228 0.9625 0.100 Uiso 0.510(6) 1 calc R U P C 1
C1B0 C 0.7372(4) 0.3252(3) 0.9944(3) 0.061(2) Uani 0.490(6) 1 d D U P C 2
H1B1 H 0.7724 0.3204 0.9770 0.092 Uiso 0.490(6) 1 calc R U P C 2
H1B2 H 0.7371 0.2976 1.0132 0.092 Uiso 0.490(6) 1 calc R U P C 2
H1B3 H 0.7525 0.3526 1.0141 0.092 Uiso 0.490(6) 1 calc R U P C 2
C1B1 C 0.6054(5) 0.3333(4) 0.9893(3) 0.071(2) Uani 0.490(6) 1 d D U P C 2
H1B4 H 0.6063 0.3035 1.0050 0.106 Uiso 0.490(6) 1 calc R U P C 2
H1B5 H 0.5557 0.3383 0.9676 0.106 Uiso 0.490(6) 1 calc R U P C 2
H1B6 H 0.6170 0.3587 1.0118 0.106 Uiso 0.490(6) 1 calc R U P C 2
C132 C 0.73096(14) 0.39737(10) 0.83093(9) 0.0278(6) Uani 1 1 d . . . . .
H132 H 0.7193 0.4233 0.8081 0.033 Uiso 1 1 calc R U . . .
C133 C 0.81393(15) 0.40064(11) 0.85858(10) 0.0364(7) Uani 1 1 d . . . . .
H13A H 0.8225 0.4289 0.8774 0.055 Uiso 1 1 calc R U . . .
H13B H 0.8441 0.4019 0.8377 0.055 Uiso 1 1 calc R U . . .
H13C H 0.8282 0.3732 0.8783 0.055 Uiso 1 1 calc R U . . .
C134 C 0.71717(17) 0.35109(11) 0.80501(10) 0.0391(7) Uani 1 1 d . . . . .
H13D H 0.7187 0.3255 0.8264 0.059 Uiso 1 1 calc R U . . .
H13E H 0.7559 0.3463 0.7902 0.059 Uiso 1 1 calc R U . . .
H13F H 0.6681 0.3518 0.7818 0.059 Uiso 1 1 calc R U . . .
C135 C 0.49725(14) 0.39234(10) 0.61638(8) 0.0266(6) Uani 1 1 d . . . . .
C136 C 0.54506(15) 0.41491(11) 0.59529(9) 0.0327(7) Uani 1 1 d . . . . .
C137 C 0.57001(16) 0.39031(14) 0.56319(10) 0.0451(9) Uani 1 1 d . . . . .
H137 H 0.6021 0.4058 0.5493 0.054 Uiso 1 1 calc R U . . .
C138 C 0.55007(18) 0.34490(16) 0.55106(11) 0.0561(11) Uani 1 1 d . . . . .
C139 C 0.50492(17) 0.32305(14) 0.57219(11) 0.0500(9) Uani 1 1 d . . . . .
H139 H 0.4913 0.2915 0.5647 0.060 Uiso 1 1 calc R U . . .
C140 C 0.47815(15) 0.34530(11) 0.60425(10) 0.0354(7) Uani 1 1 d . . . . .
C141 C 0.57157(15) 0.46476(11) 0.60492(9) 0.0331(7) Uani 1 1 d . . . . .
H141 H 0.5431 0.4791 0.6241 0.040 Uiso 1 1 calc R U . . .
C142 C 0.65436(15) 0.46646(11) 0.63231(11) 0.0371(7) Uani 1 1 d . . . . .
H14A H 0.6627 0.4488 0.6607 0.056 Uiso 1 1 calc R U . . .
H14B H 0.6696 0.4990 0.6395 0.056 Uiso 1 1 calc R U . . .
H14C H 0.6839 0.4527 0.6143 0.056 Uiso 1 1 calc R U . . .
C143 C 0.5573(2) 0.49462(15) 0.56169(11) 0.0580(11) Uani 1 1 d . . . . .
H14D H 0.5867 0.4824 0.5429 0.087 Uiso 1 1 calc R U . . .
H14E H 0.5720 0.5270 0.5703 0.087 Uiso 1 1 calc R U . . .
H14F H 0.5042 0.4935 0.5444 0.087 Uiso 1 1 calc R U . . .
C1A4 C 0.5830(5) 0.3331(3) 0.5114(3) 0.0407(18) Uani 0.402(9) 1 d D U P D 1
H1A7 H 0.6126 0.3601 0.5055 0.049 Uiso 0.402(9) 1 calc R U P D 1
C1A5 C 0.6325(6) 0.2924(3) 0.5288(3) 0.0427(19) Uani 0.402(9) 1 d D U P D 1
H1A8 H 0.6040 0.2677 0.5380 0.064 Uiso 0.402(9) 1 calc R U P D 1
H1A9 H 0.6742 0.3019 0.5552 0.064 Uiso 0.402(9) 1 calc R U P D 1
H1AX H 0.6518 0.2806 0.5048 0.064 Uiso 0.402(9) 1 calc R U P D 1
C1B4 C 0.5740(3) 0.3125(3) 0.51769(17) 0.0402(14) Uani 0.598(9) 1 d D U P D 2
H1B7 H 0.5631 0.2800 0.5255 0.048 Uiso 0.598(9) 1 calc R U P D 2
C1B5 C 0.6567(3) 0.3151(3) 0.5270(2) 0.0464(16) Uani 0.598(9) 1 d D U P D 2
H1B8 H 0.6721 0.2924 0.5079 0.070 Uiso 0.598(9) 1 calc R U P D 2
H1B9 H 0.6817 0.3080 0.5592 0.070 Uiso 0.598(9) 1 calc R U P D 2
H1BX H 0.6706 0.3465 0.5201 0.070 Uiso 0.598(9) 1 calc R U P D 2
C146 C 0.5233(3) 0.3214(2) 0.47065(12) 0.0865(16) Uani 1 1 d D U . . .
H14G H 0.5443 0.3133 0.4462 0.130 Uiso 0.402(9) 1 calc R U P D 1
H14H H 0.4897 0.3481 0.4613 0.130 Uiso 0.402(9) 1 calc R U P D 1
H14I H 0.4954 0.2947 0.4769 0.130 Uiso 0.402(9) 1 calc R U P D 1
H14J H 0.5334 0.2985 0.4496 0.130 Uiso 0.598(9) 1 calc R U P D 2
H14K H 0.5320 0.3529 0.4611 0.130 Uiso 0.598(9) 1 calc R U P D 2
H14L H 0.4713 0.3185 0.4704 0.130 Uiso 0.598(9) 1 calc R U P D 2
C147 C 0.42628(16) 0.31661(11) 0.62303(11) 0.0380(7) Uani 1 1 d . . . . .
H147 H 0.4181 0.3342 0.6491 0.046 Uiso 1 1 calc R U . . .
C148 C 0.4594(2) 0.26871(12) 0.64079(14) 0.0568(10) Uani 1 1 d . . . . .
H14M H 0.4616 0.2493 0.6151 0.085 Uiso 1 1 calc R U . . .
H14N H 0.4278 0.2535 0.6567 0.085 Uiso 1 1 calc R U . . .
H14O H 0.5098 0.2728 0.6619 0.085 Uiso 1 1 calc R U . . .
C149 C 0.35002(17) 0.30997(13) 0.58668(12) 0.0497(9) Uani 1 1 d . . . . .
H14P H 0.3278 0.3405 0.5765 0.075 Uiso 1 1 calc R U . . .
H14Q H 0.3170 0.2922 0.5997 0.075 Uiso 1 1 calc R U . . .
H14R H 0.3567 0.2929 0.5606 0.075 Uiso 1 1 calc R U . . .
C150 C 0.34595(13) 0.41978(9) 0.62943(8) 0.0236(5) Uani 1 1 d . . . . .
C151 C 0.31722(15) 0.43999(11) 0.58544(9) 0.0327(6) Uani 1 1 d . . . . .
C152 C 0.24090(16) 0.43948(12) 0.56333(10) 0.0387(7) Uani 1 1 d . . . . .
H152 H 0.2228 0.4525 0.5336 0.046 Uiso 1 1 calc R U . . .
C153 C 0.19024(15) 0.42068(11) 0.58298(10) 0.0351(7) Uani 1 1 d . . . . .
C154 C 0.21841(14) 0.40104(10) 0.62570(9) 0.0299(6) Uani 1 1 d . . . . .
H154 H 0.1846 0.3878 0.6397 0.036 Uiso 1 1 calc R U . . .
C155 C 0.29483(14) 0.39981(9) 0.64935(9) 0.0246(5) Uani 1 1 d . . . . .
C156 C 0.36637(16) 0.46204(12) 0.55976(10) 0.0401(8) Uani 1 1 d . . . . .
H156 H 0.4183 0.4633 0.5813 0.048 Uiso 1 1 calc R U . . .
C157 C 0.34359(18) 0.51217(13) 0.54432(11) 0.0497(9) Uani 1 1 d . . . . .
H15D H 0.2921 0.5124 0.5240 0.075 Uiso 1 1 calc R U . . .
H15E H 0.3769 0.5244 0.5280 0.075 Uiso 1 1 calc R U . . .
H15F H 0.3472 0.5317 0.5710 0.075 Uiso 1 1 calc R U . . .
C158 C 0.36854(18) 0.43113(15) 0.51987(10) 0.0546(10) Uani 1 1 d . . . . .
H15G H 0.3866 0.4000 0.5312 0.082 Uiso 1 1 calc R U . . .
H15H H 0.4022 0.4449 0.5046 0.082 Uiso 1 1 calc R U . . .
H15I H 0.3183 0.4286 0.4982 0.082 Uiso 1 1 calc R U . . .
C159 C 0.10631(16) 0.42291(12) 0.55942(10) 0.0435(8) Uani 1 1 d D U . . .
H2A9 H 0.0800 0.4048 0.5777 0.052 Uiso 0.646(14) 1 calc R U P E 1
H2B9 H 0.0824 0.4198 0.5841 0.052 Uiso 0.354(14) 1 calc R U P E 2
C1A7 C 0.0806(4) 0.4740(2) 0.5564(3) 0.057(2) Uani 0.646(14) 1 d D U P E 1
H16D H 0.1065 0.4920 0.5387 0.086 Uiso 0.646(14) 1 calc R U P E 1
H16E H 0.0923 0.4871 0.5872 0.086 Uiso 0.646(14) 1 calc R U P E 1
H16F H 0.0266 0.4756 0.5414 0.086 Uiso 0.646(14) 1 calc R U P E 1
C1A6 C 0.0849(4) 0.4036(4) 0.5114(2) 0.076(2) Uani 0.646(14) 1 d D U P E 1
H1AY H 0.0307 0.4057 0.4976 0.115 Uiso 0.646(14) 1 calc R U P E 1
H1AZ H 0.1097 0.4218 0.4932 0.115 Uiso 0.646(14) 1 calc R U P E 1
H1AA H 0.1005 0.3709 0.5123 0.115 Uiso 0.646(14) 1 calc R U P E 1
C1B7 C 0.0768(10) 0.4676(5) 0.5348(7) 0.073(3) Uani 0.354(14) 1 d D U P E 2
H16M H 0.0915 0.4697 0.5070 0.109 Uiso 0.354(14) 1 calc R U P E 2
H16N H 0.0973 0.4942 0.5546 0.109 Uiso 0.354(14) 1 calc R U P E 2
H16O H 0.0222 0.4679 0.5268 0.109 Uiso 0.354(14) 1 calc R U P E 2
C1B6 C 0.0827(8) 0.3797(5) 0.5292(6) 0.072(4) Uani 0.354(14) 1 d D U P E 2
H1BY H 0.1034 0.3517 0.5469 0.107 Uiso 0.354(14) 1 calc R U P E 2
H1BZ H 0.0282 0.3776 0.5185 0.107 Uiso 0.354(14) 1 calc R U P E 2
H1BA H 0.1016 0.3821 0.5030 0.107 Uiso 0.354(14) 1 calc R U P E 2
C162 C 0.31779(14) 0.37748(9) 0.69638(9) 0.0264(6) Uani 1 1 d . . . . .
H162 H 0.3735 0.3754 0.7069 0.032 Uiso 1 1 calc R U . . .
C163 C 0.29498(16) 0.40790(10) 0.73064(10) 0.0335(6) Uani 1 1 d . . . . .
H16G H 0.3166 0.4391 0.7313 0.050 Uiso 1 1 calc R U . . .
H16H H 0.3133 0.3938 0.7610 0.050 Uiso 1 1 calc R U . . .
H16I H 0.2405 0.4103 0.7216 0.050 Uiso 1 1 calc R U . . .
C164 C 0.28739(16) 0.32772(10) 0.69616(10) 0.0355(7) Uani 1 1 d . . . . .
H16J H 0.2328 0.3287 0.6878 0.053 Uiso 1 1 calc R U . . .
H16K H 0.3076 0.3140 0.7266 0.053 Uiso 1 1 calc R U . . .
H16L H 0.3024 0.3087 0.6740 0.053 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 Si4 2.3251(9) . ?
Si1 Si6 2.3559(9) . ?
Si1 Si2 2.3870(9) . ?
Si1 Si3 2.6598(9) . ?
Si2 C38 1.917(2) . ?
Si2 C23 1.917(2) . ?
Si2 Si3 2.3687(9) . ?
Si3 Si4 2.3522(9) . ?
Si3 Si6 2.3677(9) . ?
Si4 C1 1.949(3) . ?
Si4 Si5 2.3481(9) . ?
Si5 C53 1.910(2) . ?
Si5 C68 1.917(2) . ?
Si5 Si6 2.3808(9) . ?
Si6 C8 1.896(2) . ?
O1 C1 1.223(3) . ?
C1 C2 1.494(4) . ?
C2 C7 1.394(5) . ?
C2 C3 1.406(5) . ?
C3 C4 1.374(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.373(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.364(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.412(3) . ?
C8 C9 1.421(3) . ?
C9 C10 1.394(3) . ?
C9 C14 1.526(3) . ?
C10 C11 1.387(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(4) . ?
C11 C17 1.518(4) . ?
C12 C13 1.394(3) . ?
C12 H12 0.9500 . ?
C13 C20 1.522(3) . ?
C14 C16 1.533(4) . ?
C14 C15 1.534(4) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.521(5) . ?
C17 C18 1.522(4) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.530(4) . ?
C20 C22 1.530(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.417(3) . ?
C23 C28 1.420(3) . ?
C24 C25 1.395(4) . ?
C24 C29 1.521(4) . ?
C25 C26 1.384(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(4) . ?
C26 C32 1.519(4) . ?
C27 C28 1.399(3) . ?
C27 H27 0.9500 . ?
C28 C35 1.523(4) . ?
C29 C31A 1.526(7) . ?
C29 C30 1.532(4) . ?
C29 C31B 1.544(7) . ?
C29 H29A 1.0000 . ?
C29 H29B 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32 C34 1.516(5) . ?
C32 C33 1.520(5) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.530(4) . ?
C35 C36 1.537(4) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C43 1.417(3) . ?
C38 C39 1.422(3) . ?
C39 C40 1.400(4) . ?
C39 C44 1.521(4) . ?
C40 C41 1.380(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(4) . ?
C41 C47 1.525(4) . ?
C42 C43 1.387(4) . ?
C42 H42 0.9500 . ?
C43 C50 1.529(3) . ?
C44 C45 1.529(4) . ?
C44 C46 1.530(4) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C49 1.507(6) . ?
C47 C48 1.512(6) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.514(4) . ?
C50 C52 1.523(4) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.412(3) . ?
C53 C58 1.420(3) . ?
C54 C55 1.400(3) . ?
C54 C59 1.529(4) . ?
C55 C56 1.380(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.379(4) . ?
C56 C62 1.522(4) . ?
C57 C58 1.399(3) . ?
C57 H57 0.9500 . ?
C58 C65 1.517(3) . ?
C59 C60 1.531(4) . ?
C59 C61 1.537(4) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C64B 1.507(5) . ?
C62 C64A 1.514(8) . ?
C62 C63 1.516(4) . ?
C62 H62A 1.0000 . ?
C62 H62B 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65 C66 1.531(4) . ?
C65 C67 1.533(4) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C73 1.412(3) . ?
C68 C69 1.425(3) . ?
C69 C70 1.394(4) . ?
C69 C74 1.525(4) . ?
C70 C71 1.383(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.379(4) . ?
C71 C77 1.522(4) . ?
C72 C73 1.399(3) . ?
C72 H72 0.9500 . ?
C73 C80 1.523(3) . ?
C74 C76 1.530(4) . ?
C74 C75 1.536(4) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C79 1.520(4) . ?
C77 C78 1.523(4) . ?
C77 H77 1.0000 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C82 1.528(4) . ?
C80 C81 1.538(4) . ?
C80 H80 1.0000 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
Si7 Si10 2.3522(10) . ?
Si7 Si8 2.3629(10) . ?
Si7 Si12 2.3632(9) . ?
Si7 Si9 2.6559(9) . ?
Si8 C105 1.916(3) . ?
Si8 C120 1.917(3) . ?
Si8 Si9 2.3821(10) . ?
Si9 Si10 2.3245(10) . ?
Si9 Si12 2.3479(10) . ?
Si10 C83 1.945(3) . ?
Si10 Si11 2.3532(9) . ?
Si11 C150 1.916(3) . ?
Si11 C135 1.918(3) . ?
Si11 Si12 2.3785(10) . ?
Si12 C90 1.892(3) . ?
O2 C83 1.221(3) . ?
C83 C84 1.495(4) . ?
C84 C85 1.386(4) . ?
C84 C89 1.401(4) . ?
C85 C86 1.384(4) . ?
C85 H85 0.9500 . ?
C86 C87 1.379(5) . ?
C86 H86 0.9500 . ?
C87 C88 1.380(6) . ?
C87 H87 0.9500 . ?
C88 C89 1.394(5) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C90 C95 1.409(4) . ?
C90 C91 1.422(3) . ?
C91 C92 1.396(4) . ?
C91 C96 1.525(4) . ?
C92 C93 1.387(4) . ?
C92 H92 0.9500 . ?
C93 C94 1.380(4) . ?
C93 C99 1.517(4) . ?
C94 C95 1.398(4) . ?
C94 H94 0.9500 . ?
C95 C102 1.520(4) . ?
C96 C97 1.527(4) . ?
C96 C98 1.530(4) . ?
C96 H96 1.0000 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C101 1.520(5) . ?
C99 C100 1.523(5) . ?
C99 H99 1.0000 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 C104 1.525(4) . ?
C102 C103 1.539(4) . ?
C102 H102 1.0000 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C105 C110 1.416(4) . ?
C105 C106 1.423(4) . ?
C106 C107 1.400(4) . ?
C106 C111 1.520(4) . ?
C107 C108 1.362(4) . ?
C107 H107 0.9500 . ?
C108 C109 1.400(4) . ?
C108 C114 1.527(4) . ?
C109 C110 1.397(4) . ?
C109 H109 0.9500 . ?
C110 C117 1.522(4) . ?
C111 C113 1.527(4) . ?
C111 C112 1.534(4) . ?
C111 H111 1.0000 . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C114 C116 1.471(5) . ?
C114 C115 1.494(5) . ?
C114 H114 1.0000 . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C116 H11J 0.9800 . ?
C116 H11K 0.9800 . ?
C116 H11L 0.9800 . ?
C117 C119 1.529(4) . ?
C117 C118 1.531(5) . ?
C117 H117 1.0000 . ?
C118 H11M 0.9800 . ?
C118 H11N 0.9800 . ?
C118 H11O 0.9800 . ?
C119 H11P 0.9800 . ?
C119 H11Q 0.9800 . ?
C119 H11R 0.9800 . ?
C120 C121 1.416(4) . ?
C120 C125 1.419(4) . ?
C121 C122 1.394(4) . ?
C121 C126 1.522(4) . ?
C122 C123 1.376(4) . ?
C122 H122 0.9500 . ?
C123 C124 1.382(4) . ?
C123 C129 1.522(4) . ?
C124 C125 1.394(4) . ?
C124 H124 0.9500 . ?
C125 C132 1.525(4) . ?
C126 C127 1.520(5) . ?
C126 C128 1.532(5) . ?
C126 H126 1.0000 . ?
C127 H12A 0.9800 . ?
C127 H12B 0.9800 . ?
C127 H12C 0.9800 . ?
C128 H12D 0.9800 . ?
C128 H12E 0.9800 . ?
C128 H12F 0.9800 . ?
C129 C1A1 1.426(6) . ?
C129 C1B0 1.433(6) . ?
C129 C1A0 1.500(7) . ?
C129 C1B1 1.539(6) . ?
C129 H2A7 1.0000 . ?
C129 H2B7 1.0000 . ?
C1A0 H1A1 0.9800 . ?
C1A0 H1A2 0.9800 . ?
C1A0 H1A3 0.9800 . ?
C1A1 H1A4 0.9800 . ?
C1A1 H1A5 0.9800 . ?
C1A1 H1A6 0.9800 . ?
C1B0 H1B1 0.9800 . ?
C1B0 H1B2 0.9800 . ?
C1B0 H1B3 0.9800 . ?
C1B1 H1B4 0.9800 . ?
C1B1 H1B5 0.9800 . ?
C1B1 H1B6 0.9800 . ?
C132 C134 1.529(4) . ?
C132 C133 1.536(4) . ?
C132 H132 1.0000 . ?
C133 H13A 0.9800 . ?
C133 H13B 0.9800 . ?
C133 H13C 0.9800 . ?
C134 H13D 0.9800 . ?
C134 H13E 0.9800 . ?
C134 H13F 0.9800 . ?
C135 C140 1.416(4) . ?
C135 C136 1.417(4) . ?
C136 C137 1.407(4) . ?
C136 C141 1.513(4) . ?
C137 C138 1.375(5) . ?
C137 H137 0.9500 . ?
C138 C139 1.370(5) . ?
C138 C1B4 1.550(7) . ?
C138 C1A4 1.565(11) . ?
C139 C140 1.393(4) . ?
C139 H139 0.9500 . ?
C140 C147 1.519(4) . ?
C141 C142 1.530(4) . ?
C141 C143 1.536(4) . ?
C141 H141 1.0000 . ?
C142 H14A 0.9800 . ?
C142 H14B 0.9800 . ?
C142 H14C 0.9800 . ?
C143 H14D 0.9800 . ?
C143 H14E 0.9800 . ?
C143 H14F 0.9800 . ?
C1A4 C146 1.447(7) . ?
C1A4 C1A5 1.488(7) . ?
C1A4 H1A7 1.0000 . ?
C1A5 H1A8 0.9800 . ?
C1A5 H1A9 0.9800 . ?
C1A5 H1AX 0.9800 . ?
C1B4 C146 1.493(6) . ?
C1B4 C1B5 1.497(6) . ?
C1B4 H1B7 1.0000 . ?
C1B5 H1B8 0.9800 . ?
C1B5 H1B9 0.9800 . ?
C1B5 H1BX 0.9800 . ?
C146 H14G 0.9800 . ?
C146 H14H 0.9800 . ?
C146 H14I 0.9800 . ?
C146 H14J 0.9800 . ?
C146 H14K 0.9800 . ?
C146 H14L 0.9800 . ?
C147 C148 1.538(5) . ?
C147 C149 1.539(4) . ?
C147 H147 1.0000 . ?
C148 H14M 0.9800 . ?
C148 H14N 0.9800 . ?
C148 H14O 0.9800 . ?
C149 H14P 0.9800 . ?
C149 H14Q 0.9800 . ?
C149 H14R 0.9800 . ?
C150 C155 1.411(4) . ?
C150 C151 1.420(3) . ?
C151 C152 1.389(4) . ?
C151 C156 1.526(4) . ?
C152 C153 1.385(4) . ?
C152 H152 0.9500 . ?
C153 C154 1.380(4) . ?
C153 C159 1.525(4) . ?
C154 C155 1.400(3) . ?
C154 H154 0.9500 . ?
C155 C162 1.520(4) . ?
C156 C158 1.526(5) . ?
C156 C157 1.533(5) . ?
C156 H156 1.0000 . ?
C157 H15D 0.9800 . ?
C157 H15E 0.9800 . ?
C157 H15F 0.9800 . ?
C158 H15G 0.9800 . ?
C158 H15H 0.9800 . ?
C158 H15I 0.9800 . ?
C159 C1B7 1.505(8) . ?
C159 C1A6 1.513(6) . ?
C159 C1B6 1.531(7) . ?
C159 C1A7 1.537(6) . ?
C159 H2A9 1.0000 . ?
C159 H2B9 1.0000 . ?
C1A7 H16D 0.9800 . ?
C1A7 H16E 0.9800 . ?
C1A7 H16F 0.9800 . ?
C1A6 H1AY 0.9800 . ?
C1A6 H1AZ 0.9800 . ?
C1A6 H1AA 0.9800 . ?
C1B7 H16M 0.9800 . ?
C1B7 H16N 0.9800 . ?
C1B7 H16O 0.9800 . ?
C1B6 H1BY 0.9800 . ?
C1B6 H1BZ 0.9800 . ?
C1B6 H1BA 0.9800 . ?
C162 C163 1.528(4) . ?
C162 C164 1.536(4) . ?
C162 H162 1.0000 . ?
C163 H16G 0.9800 . ?
C163 H16H 0.9800 . ?
C163 H16I 0.9800 . ?
C164 H16J 0.9800 . ?
C164 H16K 0.9800 . ?
C164 H16L 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si4 Si1 Si6 76.11(3) . . ?
Si4 Si1 Si2 95.76(3) . . ?
Si6 Si1 Si2 100.21(3) . . ?
Si4 Si1 Si3 55.82(3) . . ?
Si6 Si1 Si3 55.94(2) . . ?
Si2 Si1 Si3 55.67(2) . . ?
C38 Si2 C23 111.88(10) . . ?
C38 Si2 Si3 116.96(8) . . ?
C23 Si2 Si3 119.28(8) . . ?
C38 Si2 Si1 123.92(8) . . ?
C23 Si2 Si1 110.66(8) . . ?
Si3 Si2 Si1 68.01(3) . . ?
Si4 Si3 Si6 75.37(3) . . ?
Si4 Si3 Si2 95.53(3) . . ?
Si6 Si3 Si2 100.40(3) . . ?
Si4 Si3 Si1 54.86(3) . . ?
Si6 Si3 Si1 55.52(2) . . ?
Si2 Si3 Si1 56.32(3) . . ?
C1 Si4 Si1 132.97(9) . . ?
C1 Si4 Si5 118.74(9) . . ?
Si1 Si4 Si5 95.95(3) . . ?
C1 Si4 Si3 133.18(9) . . ?
Si1 Si4 Si3 69.31(3) . . ?
Si5 Si4 Si3 92.43(3) . . ?
C53 Si5 C68 107.03(10) . . ?
C53 Si5 Si4 124.74(8) . . ?
C68 Si5 Si4 111.13(8) . . ?
C53 Si5 Si6 111.08(8) . . ?
C68 Si5 Si6 126.44(8) . . ?
Si4 Si5 Si6 75.20(3) . . ?
C8 Si6 Si1 120.38(8) . . ?
C8 Si6 Si3 134.35(8) . . ?
Si1 Si6 Si3 68.54(3) . . ?
C8 Si6 Si5 128.82(7) . . ?
Si1 Si6 Si5 94.25(3) . . ?
Si3 Si6 Si5 91.22(3) . . ?
O1 C1 C2 120.1(3) . . ?
O1 C1 Si4 116.7(2) . . ?
C2 C1 Si4 122.6(2) . . ?
C7 C2 C3 119.6(3) . . ?
C7 C2 C1 121.5(3) . . ?
C3 C2 C1 119.0(3) . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C7 C6 C5 120.9(5) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C2 119.8(4) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
C13 C8 C9 118.5(2) . . ?
C13 C8 Si6 123.31(17) . . ?
C9 C8 Si6 118.08(18) . . ?
C10 C9 C8 119.3(2) . . ?
C10 C9 C14 117.3(2) . . ?
C8 C9 C14 123.3(2) . . ?
C11 C10 C9 122.4(2) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C12 C11 C10 117.8(2) . . ?
C12 C11 C17 121.0(2) . . ?
C10 C11 C17 121.2(2) . . ?
C11 C12 C13 122.3(2) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C12 C13 C8 119.6(2) . . ?
C12 C13 C20 118.0(2) . . ?
C8 C13 C20 122.4(2) . . ?
C9 C14 C16 110.4(2) . . ?
C9 C14 C15 113.1(2) . . ?
C16 C14 C15 109.7(2) . . ?
C9 C14 H14 107.8 . . ?
C16 C14 H14 107.8 . . ?
C15 C14 H14 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 C19 111.0(3) . . ?
C11 C17 C18 111.9(2) . . ?
C19 C17 C18 110.5(3) . . ?
C11 C17 H17 107.8 . . ?
C19 C17 H17 107.8 . . ?
C18 C17 H17 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C20 C21 111.5(2) . . ?
C13 C20 C22 112.2(2) . . ?
C21 C20 C22 110.5(2) . . ?
C13 C20 H20 107.5 . . ?
C21 C20 H20 107.5 . . ?
C22 C20 H20 107.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 117.2(2) . . ?
C24 C23 Si2 116.19(18) . . ?
C28 C23 Si2 126.53(18) . . ?
C25 C24 C23 120.9(2) . . ?
C25 C24 C29 116.4(2) . . ?
C23 C24 C29 122.7(2) . . ?
C26 C25 C24 122.1(2) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C27 C26 C25 116.9(2) . . ?
C27 C26 C32 121.4(3) . . ?
C25 C26 C32 121.6(3) . . ?
C26 C27 C28 123.6(2) . . ?
C26 C27 H27 118.2 . . ?
C28 C27 H27 118.2 . . ?
C27 C28 C23 119.2(2) . . ?
C27 C28 C35 115.2(2) . . ?
C23 C28 C35 125.6(2) . . ?
C24 C29 C31A 115.6(9) . . ?
C24 C29 C30 110.2(3) . . ?
C31A C29 C30 103.3(12) . . ?
C24 C29 C31B 107.7(10) . . ?
C30 C29 C31B 121.9(12) . . ?
C24 C29 H29A 109.2 . . ?
C31A C29 H29A 109.2 . . ?
C30 C29 H29A 109.2 . . ?
C24 C29 H29B 105.3 . . ?
C30 C29 H29B 105.3 . . ?
C31B C29 H29B 105.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31A H31A 109.5 . . ?
C29 C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C29 C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C29 C31B H31D 109.5 . . ?
C29 C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C29 C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C34 C32 C26 109.9(3) . . ?
C34 C32 C33 110.4(3) . . ?
C26 C32 C33 113.3(3) . . ?
C34 C32 H32 107.7 . . ?
C26 C32 H32 107.7 . . ?
C33 C32 H32 107.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C28 C35 C37 112.6(2) . . ?
C28 C35 C36 110.5(2) . . ?
C37 C35 C36 109.0(2) . . ?
C28 C35 H35 108.2 . . ?
C37 C35 H35 108.2 . . ?
C36 C35 H35 108.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C38 C39 117.2(2) . . ?
C43 C38 Si2 116.78(18) . . ?
C39 C38 Si2 126.00(18) . . ?
C40 C39 C38 119.5(2) . . ?
C40 C39 C44 115.0(2) . . ?
C38 C39 C44 125.5(2) . . ?
C41 C40 C39 123.0(2) . . ?
C41 C40 H40 118.5 . . ?
C39 C40 H40 118.5 . . ?
C40 C41 C42 117.2(3) . . ?
C40 C41 C47 121.4(3) . . ?
C42 C41 C47 121.4(3) . . ?
C41 C42 C43 122.5(3) . . ?
C41 C42 H42 118.7 . . ?
C43 C42 H42 118.7 . . ?
C42 C43 C38 120.6(2) . . ?
C42 C43 C50 116.6(2) . . ?
C38 C43 C50 122.8(2) . . ?
C39 C44 C45 112.9(2) . . ?
C39 C44 C46 111.0(3) . . ?
C45 C44 C46 107.9(2) . . ?
C39 C44 H44 108.3 . . ?
C45 C44 H44 108.3 . . ?
C46 C44 H44 108.3 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C49 C47 C48 111.5(4) . . ?
C49 C47 C41 111.4(3) . . ?
C48 C47 C41 110.8(3) . . ?
C49 C47 H47 107.6 . . ?
C48 C47 H47 107.6 . . ?
C41 C47 H47 107.6 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C52 111.6(3) . . ?
C51 C50 C43 111.4(2) . . ?
C52 C50 C43 111.1(2) . . ?
C51 C50 H50 107.5 . . ?
C52 C50 H50 107.5 . . ?
C43 C50 H50 107.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C58 118.1(2) . . ?
C54 C53 Si5 117.20(18) . . ?
C58 C53 Si5 124.63(17) . . ?
C55 C54 C53 120.2(2) . . ?
C55 C54 C59 116.9(2) . . ?
C53 C54 C59 122.9(2) . . ?
C56 C55 C54 122.0(2) . . ?
C56 C55 H55 119.0 . . ?
C54 C55 H55 119.0 . . ?
C57 C56 C55 117.6(2) . . ?
C57 C56 C62 119.7(2) . . ?
C55 C56 C62 122.7(2) . . ?
C56 C57 C58 123.2(2) . . ?
C56 C57 H57 118.4 . . ?
C58 C57 H57 118.4 . . ?
C57 C58 C53 118.9(2) . . ?
C57 C58 C65 117.2(2) . . ?
C53 C58 C65 124.0(2) . . ?
C54 C59 C60 110.1(3) . . ?
C54 C59 C61 113.2(2) . . ?
C60 C59 C61 110.8(3) . . ?
C54 C59 H59 107.5 . . ?
C60 C59 H59 107.5 . . ?
C61 C59 H59 107.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C64B C62 C63 106.9(5) . . ?
C64A C62 C63 135.8(11) . . ?
C64B C62 C56 115.0(3) . . ?
C64A C62 C56 108.7(8) . . ?
C63 C62 C56 109.8(3) . . ?
C64A C62 H62A 97.7 . . ?
C63 C62 H62A 97.7 . . ?
C56 C62 H62A 97.7 . . ?
C64B C62 H62B 108.3 . . ?
C63 C62 H62B 108.3 . . ?
C56 C62 H62B 108.3 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64A H64A 109.5 . . ?
C62 C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C62 C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C62 C64B H64D 109.5 . . ?
C62 C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C62 C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C58 C65 C66 111.0(2) . . ?
C58 C65 C67 113.2(2) . . ?
C66 C65 C67 110.5(2) . . ?
C58 C65 H65 107.3 . . ?
C66 C65 H65 107.3 . . ?
C67 C65 H65 107.3 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C73 C68 C69 117.4(2) . . ?
C73 C68 Si5 124.83(18) . . ?
C69 C68 Si5 117.66(18) . . ?
C70 C69 C68 119.9(2) . . ?
C70 C69 C74 116.5(2) . . ?
C68 C69 C74 123.5(2) . . ?
C71 C70 C69 122.6(2) . . ?
C71 C70 H70 118.7 . . ?
C69 C70 H70 118.7 . . ?
C72 C71 C70 117.4(2) . . ?
C72 C71 C77 120.7(2) . . ?
C70 C71 C77 121.9(2) . . ?
C71 C72 C73 122.6(2) . . ?
C71 C72 H72 118.7 . . ?
C73 C72 H72 118.7 . . ?
C72 C73 C68 120.1(2) . . ?
C72 C73 C80 116.0(2) . . ?
C68 C73 C80 124.0(2) . . ?
C69 C74 C76 112.4(2) . . ?
C69 C74 C75 110.9(2) . . ?
C76 C74 C75 108.4(2) . . ?
C69 C74 H74 108.3 . . ?
C76 C74 H74 108.3 . . ?
C75 C74 H74 108.3 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C79 C77 C71 111.8(2) . . ?
C79 C77 C78 112.0(3) . . ?
C71 C77 C78 110.6(3) . . ?
C79 C77 H77 107.4 . . ?
C71 C77 H77 107.4 . . ?
C78 C77 H77 107.4 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C73 C80 C82 110.1(2) . . ?
C73 C80 C81 112.8(2) . . ?
C82 C80 C81 110.4(2) . . ?
C73 C80 H80 107.8 . . ?
C82 C80 H80 107.8 . . ?
C81 C80 H80 107.8 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Si10 Si7 Si8 95.50(3) . . ?
Si10 Si7 Si12 75.59(3) . . ?
Si8 Si7 Si12 100.17(3) . . ?
Si10 Si7 Si9 54.91(3) . . ?
Si8 Si7 Si9 56.31(3) . . ?
Si12 Si7 Si9 55.41(3) . . ?
C105 Si8 C120 117.81(11) . . ?
C105 Si8 Si7 114.07(8) . . ?
C120 Si8 Si7 116.55(8) . . ?
C105 Si8 Si9 121.38(9) . . ?
C120 Si8 Si9 109.51(8) . . ?
Si7 Si8 Si9 68.07(3) . . ?
Si10 Si9 Si12 76.41(3) . . ?
Si10 Si9 Si8 95.72(3) . . ?
Si12 Si9 Si8 100.06(3) . . ?
Si10 Si9 Si7 55.89(3) . . ?
Si12 Si9 Si7 55.96(3) . . ?
Si8 Si9 Si7 55.62(3) . . ?
C83 Si10 Si9 131.61(9) . . ?
C83 Si10 Si7 132.62(9) . . ?
Si9 Si10 Si7 69.21(3) . . ?
C83 Si10 Si11 120.79(9) . . ?
Si9 Si10 Si11 95.92(3) . . ?
Si7 Si10 Si11 91.67(3) . . ?
C150 Si11 C135 107.71(11) . . ?
C150 Si11 Si10 124.98(8) . . ?
C135 Si11 Si10 111.10(8) . . ?
C150 Si11 Si12 110.79(9) . . ?
C135 Si11 Si12 125.46(9) . . ?
Si10 Si11 Si12 75.28(3) . . ?
C90 Si12 Si9 119.99(9) . . ?
C90 Si12 Si7 134.69(9) . . ?
Si9 Si12 Si7 68.63(3) . . ?
C90 Si12 Si11 128.91(9) . . ?
Si9 Si12 Si11 94.62(3) . . ?
Si7 Si12 Si11 90.77(3) . . ?
O2 C83 C84 120.7(3) . . ?
O2 C83 Si10 117.4(2) . . ?
C84 C83 Si10 121.5(2) . . ?
C85 C84 C89 119.2(3) . . ?
C85 C84 C83 121.6(3) . . ?
C89 C84 C83 119.2(3) . . ?
C86 C85 C84 120.7(3) . . ?
C86 C85 H85 119.7 . . ?
C84 C85 H85 119.7 . . ?
C87 C86 C85 120.1(4) . . ?
C87 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
C86 C87 C88 120.1(3) . . ?
C86 C87 H87 119.9 . . ?
C88 C87 H87 119.9 . . ?
C87 C88 C89 120.2(3) . . ?
C87 C88 H88 119.9 . . ?
C89 C88 H88 119.9 . . ?
C88 C89 C84 119.6(4) . . ?
C88 C89 H89 120.2 . . ?
C84 C89 H89 120.2 . . ?
C95 C90 C91 118.7(2) . . ?
C95 C90 Si12 123.79(19) . . ?
C91 C90 Si12 117.43(19) . . ?
C92 C91 C90 118.9(2) . . ?
C92 C91 C96 117.5(2) . . ?
C90 C91 C96 123.5(2) . . ?
C93 C92 C91 122.6(2) . . ?
C93 C92 H92 118.7 . . ?
C91 C92 H92 118.7 . . ?
C94 C93 C92 117.8(2) . . ?
C94 C93 C99 121.2(3) . . ?
C92 C93 C99 121.1(2) . . ?
C93 C94 C95 122.4(2) . . ?
C93 C94 H94 118.8 . . ?
C95 C94 H94 118.8 . . ?
C94 C95 C90 119.5(2) . . ?
C94 C95 C102 118.0(2) . . ?
C90 C95 C102 122.4(2) . . ?
C91 C96 C97 112.9(2) . . ?
C91 C96 C98 111.7(3) . . ?
C97 C96 C98 108.9(2) . . ?
C91 C96 H96 107.7 . . ?
C97 C96 H96 107.7 . . ?
C98 C96 H96 107.7 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C93 C99 C101 111.4(3) . . ?
C93 C99 C100 110.6(3) . . ?
C101 C99 C100 111.4(3) . . ?
C93 C99 H99 107.7 . . ?
C101 C99 H99 107.7 . . ?
C100 C99 H99 107.7 . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C99 C101 H10D 109.5 . . ?
C99 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C99 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C95 C102 C104 111.1(2) . . ?
C95 C102 C103 112.8(2) . . ?
C104 C102 C103 109.6(3) . . ?
C95 C102 H102 107.7 . . ?
C104 C102 H102 107.7 . . ?
C103 C102 H102 107.7 . . ?
C102 C103 H10G 109.5 . . ?
C102 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C102 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C102 C104 H10J 109.5 . . ?
C102 C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C102 C104 H10L 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C110 C105 C106 117.4(2) . . ?
C110 C105 Si8 116.3(2) . . ?
C106 C105 Si8 125.7(2) . . ?
C107 C106 C105 119.8(3) . . ?
C107 C106 C111 114.6(2) . . ?
C105 C106 C111 125.6(2) . . ?
C108 C107 C106 122.8(3) . . ?
C108 C107 H107 118.6 . . ?
C106 C107 H107 118.6 . . ?
C107 C108 C109 117.7(3) . . ?
C107 C108 C114 120.7(3) . . ?
C109 C108 C114 121.6(3) . . ?
C110 C109 C108 121.9(3) . . ?
C110 C109 H109 119.0 . . ?
C108 C109 H109 119.0 . . ?
C109 C110 C105 120.1(3) . . ?
C109 C110 C117 116.9(3) . . ?
C105 C110 C117 123.0(2) . . ?
C106 C111 C113 110.9(3) . . ?
C106 C111 C112 111.6(3) . . ?
C113 C111 C112 109.5(3) . . ?
C106 C111 H111 108.3 . . ?
C113 C111 H111 108.3 . . ?
C112 C111 H111 108.3 . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
H11A C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C111 C113 H11D 109.5 . . ?
C111 C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C116 C114 C115 112.1(3) . . ?
C116 C114 C108 110.9(3) . . ?
C115 C114 C108 112.8(3) . . ?
C116 C114 H114 106.9 . . ?
C115 C114 H114 106.9 . . ?
C108 C114 H114 106.9 . . ?
C114 C115 H11G 109.5 . . ?
C114 C115 H11H 109.5 . . ?
H11G C115 H11H 109.5 . . ?
C114 C115 H11I 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
C114 C116 H11J 109.5 . . ?
C114 C116 H11K 109.5 . . ?
H11J C116 H11K 109.5 . . ?
C114 C116 H11L 109.5 . . ?
H11J C116 H11L 109.5 . . ?
H11K C116 H11L 109.5 . . ?
C110 C117 C119 110.5(3) . . ?
C110 C117 C118 112.5(3) . . ?
C119 C117 C118 111.1(3) . . ?
C110 C117 H117 107.5 . . ?
C119 C117 H117 107.5 . . ?
C118 C117 H117 107.5 . . ?
C117 C118 H11M 109.5 . . ?
C117 C118 H11N 109.5 . . ?
H11M C118 H11N 109.5 . . ?
C117 C118 H11O 109.5 . . ?
H11M C118 H11O 109.5 . . ?
H11N C118 H11O 109.5 . . ?
C117 C119 H11P 109.5 . . ?
C117 C119 H11Q 109.5 . . ?
H11P C119 H11Q 109.5 . . ?
C117 C119 H11R 109.5 . . ?
H11P C119 H11R 109.5 . . ?
H11Q C119 H11R 109.5 . . ?
C121 C120 C125 117.7(2) . . ?
C121 C120 Si8 116.76(19) . . ?
C125 C120 Si8 125.20(19) . . ?
C122 C121 C120 120.4(3) . . ?
C122 C121 C126 116.8(2) . . ?
C120 C121 C126 122.8(2) . . ?
C123 C122 C121 122.1(3) . . ?
C123 C122 H122 118.9 . . ?
C121 C122 H122 118.9 . . ?
C122 C123 C124 117.4(3) . . ?
C122 C123 C129 121.3(3) . . ?
C124 C123 C129 121.3(3) . . ?
C123 C124 C125 123.3(3) . . ?
C123 C124 H124 118.3 . . ?
C125 C124 H124 118.3 . . ?
C124 C125 C120 119.0(2) . . ?
C124 C125 C132 115.6(2) . . ?
C120 C125 C132 125.3(2) . . ?
C127 C126 C121 110.7(3) . . ?
C127 C126 C128 111.1(3) . . ?
C121 C126 C128 112.3(3) . . ?
C127 C126 H126 107.5 . . ?
C121 C126 H126 107.5 . . ?
C128 C126 H126 107.5 . . ?
C126 C127 H12A 109.5 . . ?
C126 C127 H12B 109.5 . . ?
H12A C127 H12B 109.5 . . ?
C126 C127 H12C 109.5 . . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
C126 C128 H12D 109.5 . . ?
C126 C128 H12E 109.5 . . ?
H12D C128 H12E 109.5 . . ?
C126 C128 H12F 109.5 . . ?
H12D C128 H12F 109.5 . . ?
H12E C128 H12F 109.5 . . ?
C1A1 C129 C1A0 120.7(6) . . ?
C1A1 C129 C123 113.5(4) . . ?
C1B0 C129 C123 117.4(4) . . ?
C1A0 C129 C123 109.0(4) . . ?
C1B0 C129 C1B1 110.9(5) . . ?
C123 C129 C1B1 114.1(4) . . ?
C1A1 C129 H2A7 103.9 . . ?
C1A0 C129 H2A7 103.9 . . ?
C123 C129 H2A7 103.9 . . ?
C1B0 C129 H2B7 104.2 . . ?
C123 C129 H2B7 104.2 . . ?
C1B1 C129 H2B7 104.2 . . ?
C129 C1A0 H1A1 109.5 . . ?
C129 C1A0 H1A2 109.5 . . ?
H1A1 C1A0 H1A2 109.5 . . ?
C129 C1A0 H1A3 109.5 . . ?
H1A1 C1A0 H1A3 109.5 . . ?
H1A2 C1A0 H1A3 109.5 . . ?
C129 C1A1 H1A4 109.5 . . ?
C129 C1A1 H1A5 109.5 . . ?
H1A4 C1A1 H1A5 109.5 . . ?
C129 C1A1 H1A6 109.5 . . ?
H1A4 C1A1 H1A6 109.5 . . ?
H1A5 C1A1 H1A6 109.5 . . ?
C129 C1B0 H1B1 109.5 . . ?
C129 C1B0 H1B2 109.5 . . ?
H1B1 C1B0 H1B2 109.5 . . ?
C129 C1B0 H1B3 109.5 . . ?
H1B1 C1B0 H1B3 109.5 . . ?
H1B2 C1B0 H1B3 109.5 . . ?
C129 C1B1 H1B4 109.5 . . ?
C129 C1B1 H1B5 109.5 . . ?
H1B4 C1B1 H1B5 109.5 . . ?
C129 C1B1 H1B6 109.5 . . ?
H1B4 C1B1 H1B6 109.5 . . ?
H1B5 C1B1 H1B6 109.5 . . ?
C125 C132 C134 112.9(2) . . ?
C125 C132 C133 110.4(2) . . ?
C134 C132 C133 108.9(2) . . ?
C125 C132 H132 108.1 . . ?
C134 C132 H132 108.1 . . ?
C133 C132 H132 108.1 . . ?
C132 C133 H13A 109.5 . . ?
C132 C133 H13B 109.5 . . ?
H13A C133 H13B 109.5 . . ?
C132 C133 H13C 109.5 . . ?
H13A C133 H13C 109.5 . . ?
H13B C133 H13C 109.5 . . ?
C132 C134 H13D 109.5 . . ?
C132 C134 H13E 109.5 . . ?
H13D C134 H13E 109.5 . . ?
C132 C134 H13F 109.5 . . ?
H13D C134 H13F 109.5 . . ?
H13E C134 H13F 109.5 . . ?
C140 C135 C136 117.4(2) . . ?
C140 C135 Si11 117.7(2) . . ?
C136 C135 Si11 124.8(2) . . ?
C137 C136 C135 119.2(3) . . ?
C137 C136 C141 116.8(3) . . ?
C135 C136 C141 124.0(2) . . ?
C138 C137 C136 122.9(3) . . ?
C138 C137 H137 118.5 . . ?
C136 C137 H137 118.5 . . ?
C139 C138 C137 117.5(3) . . ?
C139 C138 C1B4 112.9(4) . . ?
C137 C138 C1B4 129.6(4) . . ?
C139 C138 C1A4 136.3(5) . . ?
C137 C138 C1A4 106.0(5) . . ?
C138 C139 C140 122.6(3) . . ?
C138 C139 H139 118.7 . . ?
C140 C139 H139 118.7 . . ?
C139 C140 C135 120.4(3) . . ?
C139 C140 C147 115.8(3) . . ?
C135 C140 C147 123.8(3) . . ?
C136 C141 C142 111.0(2) . . ?
C136 C141 C143 113.4(3) . . ?
C142 C141 C143 109.8(3) . . ?
C136 C141 H141 107.5 . . ?
C142 C141 H141 107.5 . . ?
C143 C141 H141 107.5 . . ?
C141 C142 H14A 109.5 . . ?
C141 C142 H14B 109.5 . . ?
H14A C142 H14B 109.5 . . ?
C141 C142 H14C 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C141 C143 H14D 109.5 . . ?
C141 C143 H14E 109.5 . . ?
H14D C143 H14E 109.5 . . ?
C141 C143 H14F 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C146 C1A4 C1A5 111.3(7) . . ?
C146 C1A4 C138 109.8(6) . . ?
C1A5 C1A4 C138 104.0(7) . . ?
C146 C1A4 H1A7 110.5 . . ?
C1A5 C1A4 H1A7 110.5 . . ?
C138 C1A4 H1A7 110.5 . . ?
C1A4 C1A5 H1A8 109.5 . . ?
C1A4 C1A5 H1A9 109.5 . . ?
H1A8 C1A5 H1A9 109.5 . . ?
C1A4 C1A5 H1AX 109.5 . . ?
H1A8 C1A5 H1AX 109.5 . . ?
H1A9 C1A5 H1AX 109.5 . . ?
C146 C1B4 C1B5 119.8(5) . . ?
C146 C1B4 C138 108.2(5) . . ?
C1B5 C1B4 C138 109.8(5) . . ?
C146 C1B4 H1B7 106.1 . . ?
C1B5 C1B4 H1B7 106.1 . . ?
C138 C1B4 H1B7 106.1 . . ?
C1B4 C1B5 H1B8 109.5 . . ?
C1B4 C1B5 H1B9 109.5 . . ?
H1B8 C1B5 H1B9 109.5 . . ?
C1B4 C1B5 H1BX 109.5 . . ?
H1B8 C1B5 H1BX 109.5 . . ?
H1B9 C1B5 H1BX 109.5 . . ?
C1A4 C146 H14G 109.5 . . ?
C1A4 C146 H14H 109.5 . . ?
H14G C146 H14H 109.5 . . ?
C1A4 C146 H14I 109.5 . . ?
H14G C146 H14I 109.5 . . ?
H14H C146 H14I 109.5 . . ?
C1B4 C146 H14J 109.5 . . ?
C1B4 C146 H14K 109.5 . . ?
H14J C146 H14K 109.5 . . ?
C1B4 C146 H14L 109.5 . . ?
H14J C146 H14L 109.5 . . ?
H14K C146 H14L 109.5 . . ?
C140 C147 C148 112.4(3) . . ?
C140 C147 C149 110.8(3) . . ?
C148 C147 C149 109.6(3) . . ?
C140 C147 H147 108.0 . . ?
C148 C147 H147 108.0 . . ?
C149 C147 H147 108.0 . . ?
C147 C148 H14M 109.5 . . ?
C147 C148 H14N 109.5 . . ?
H14M C148 H14N 109.5 . . ?
C147 C148 H14O 109.5 . . ?
H14M C148 H14O 109.5 . . ?
H14N C148 H14O 109.5 . . ?
C147 C149 H14P 109.5 . . ?
C147 C149 H14Q 109.5 . . ?
H14P C149 H14Q 109.5 . . ?
C147 C149 H14R 109.5 . . ?
H14P C149 H14R 109.5 . . ?
H14Q C149 H14R 109.5 . . ?
C155 C150 C151 118.0(2) . . ?
C155 C150 Si11 125.01(18) . . ?
C151 C150 Si11 117.03(19) . . ?
C152 C151 C150 119.9(3) . . ?
C152 C151 C156 116.8(2) . . ?
C150 C151 C156 123.3(2) . . ?
C153 C152 C151 122.5(3) . . ?
C153 C152 H152 118.8 . . ?
C151 C152 H152 118.8 . . ?
C154 C153 C152 117.4(2) . . ?
C154 C153 C159 120.8(3) . . ?
C152 C153 C159 121.8(3) . . ?
C153 C154 C155 122.7(3) . . ?
C153 C154 H154 118.6 . . ?
C155 C154 H154 118.6 . . ?
C154 C155 C150 119.5(2) . . ?
C154 C155 C162 117.0(2) . . ?
C150 C155 C162 123.5(2) . . ?
C158 C156 C151 110.3(3) . . ?
C158 C156 C157 111.6(3) . . ?
C151 C156 C157 113.1(2) . . ?
C158 C156 H156 107.2 . . ?
C151 C156 H156 107.2 . . ?
C157 C156 H156 107.2 . . ?
C156 C157 H15D 109.5 . . ?
C156 C157 H15E 109.5 . . ?
H15D C157 H15E 109.5 . . ?
C156 C157 H15F 109.5 . . ?
H15D C157 H15F 109.5 . . ?
H15E C157 H15F 109.5 . . ?
C156 C158 H15G 109.5 . . ?
C156 C158 H15H 109.5 . . ?
H15G C158 H15H 109.5 . . ?
C156 C158 H15I 109.5 . . ?
H15G C158 H15I 109.5 . . ?
H15H C158 H15I 109.5 . . ?
C1B7 C159 C153 116.4(7) . . ?
C1A6 C159 C153 112.2(4) . . ?
C1B7 C159 C1B6 112.9(8) . . ?
C153 C159 C1B6 108.7(6) . . ?
C1A6 C159 C1A7 107.7(5) . . ?
C153 C159 C1A7 109.3(4) . . ?
C1A6 C159 H2A9 109.2 . . ?
C153 C159 H2A9 109.2 . . ?
C1A7 C159 H2A9 109.2 . . ?
C1B7 C159 H2B9 106.0 . . ?
C153 C159 H2B9 106.0 . . ?
C1B6 C159 H2B9 106.0 . . ?
C159 C1A7 H16D 109.5 . . ?
C159 C1A7 H16E 109.5 . . ?
H16D C1A7 H16E 109.5 . . ?
C159 C1A7 H16F 109.5 . . ?
H16D C1A7 H16F 109.5 . . ?
H16E C1A7 H16F 109.5 . . ?
C159 C1A6 H1AY 109.5 . . ?
C159 C1A6 H1AZ 109.5 . . ?
H1AY C1A6 H1AZ 109.5 . . ?
C159 C1A6 H1AA 109.5 . . ?
H1AY C1A6 H1AA 109.5 . . ?
H1AZ C1A6 H1AA 109.5 . . ?
C159 C1B7 H16M 109.5 . . ?
C159 C1B7 H16N 109.5 . . ?
H16M C1B7 H16N 109.5 . . ?
C159 C1B7 H16O 109.5 . . ?
H16M C1B7 H16O 109.5 . . ?
H16N C1B7 H16O 109.5 . . ?
C159 C1B6 H1BY 109.5 . . ?
C159 C1B6 H1BZ 109.5 . . ?
H1BY C1B6 H1BZ 109.5 . . ?
C159 C1B6 H1BA 109.5 . . ?
H1BY C1B6 H1BA 109.5 . . ?
H1BZ C1B6 H1BA 109.5 . . ?
C155 C162 C163 111.1(2) . . ?
C155 C162 C164 112.9(2) . . ?
C163 C162 C164 110.5(2) . . ?
C155 C162 H162 107.4 . . ?
C163 C162 H162 107.4 . . ?
C164 C162 H162 107.4 . . ?
C162 C163 H16G 109.5 . . ?
C162 C163 H16H 109.5 . . ?
H16G C163 H16H 109.5 . . ?
C162 C163 H16I 109.5 . . ?
H16G C163 H16I 109.5 . . ?
H16H C163 H16I 109.5 . . ?
C162 C164 H16J 109.5 . . ?
C162 C164 H16K 109.5 . . ?
H16J C164 H16K 109.5 . . ?
C162 C164 H16L 109.5 . . ?
H16J C164 H16L 109.5 . . ?
H16K C164 H16L 109.5 . . ?

_refine_diff_density_max         0.801
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.065

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
