# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_S109N
_database_code_depnum_ccdc_archive 'CCDC 1059825'
_audit_update_record             
;
2015-04-15 deposited with the CCDC.
2015-06-12 downloaded from the CCDC.
;
_audit_creation_method           'manual edited SHELXL-2014/6.cif file'

_chemical_compound_source        'synthetical product'

_chemical_name_systematic        
Tetralithium-tetrahydrogen-bis{1,3-bis(2,2'',4,4'',6,6''-hexa-methyl[1,1':3',1''-terphenyl]-2'-yl)-1,1,3,3-disiloxanetetrolate}
_chemical_name_common            
Tetralithium-tetrahydrogen-bis{1,3-bis(2,2'',4,4'',6,6''-hexa-methyl[1,1':3',1''-terphenyl]-2'-yl)-1,1,3,3-disiloxanetetrolate}
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H104 Li4 O10 Si4'
_chemical_formula_sum            'C96 H104 Li4 O10 Si4'
_chemical_formula_weight         1557.91

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'
Li Li -0.0003 0.0001 '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           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

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

_cell_length_a                   24.160(5)
_cell_length_b                   15.240(3)
_cell_length_c                   24.342(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.484(17)
_cell_angle_gamma                90
_cell_volume                     8549(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    50
_cell_measurement_theta_min      15.49
_cell_measurement_theta_max      16.46

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_F_000             3312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.128
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9007
_exptl_absorpt_correction_T_max  0.9588
_exptl_absorpt_process_details   
'S. Parkin, B. Moezzi, H. Hope, J. Appl. Cryst. 28, 53-56 (1995)'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      95(2)
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  Stoe
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_wavelength     0.71069
_diffrn_measurement_method       'ω-2θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            8732
_diffrn_reflns_av_unetI/netI     0.1033
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7517
_reflns_number_gt                4841
_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       'local software'
_computing_cell_refinement       'local software'
_computing_data_reduction        'local software'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'modified ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 
 The non-hydrogen atoms were refined with anisotropic displacement parameters
 without any constraints.
 
 The H atoms H2 and H5 bonded to the O atoms could be localized as the two
 strongest peaks in the difference Fourier map and were refined with
 individual isotropic displacement parameters. The O-H distances were fixed
 to a bond length of 0.84 Å (DFIX of SHELXL) but no further constraints
 were applied to these H atoms.
 
 The H atoms of the phenyl rings were put at the external bisector of the
 C-C-C angle at a C-H distance of 0.95 Å and common isotropic displacement
 parameters were refined for the H atoms of the same phenyl group
 (AFIX 43 of SHELXL).
 
 The H atoms of the methyl groups were refined with common isotropic
 displacement parameters for the H atoms of the same group and idealized
 geometry with tetrahedral angles, enabling rotation around the C-C bond,
 and C-H distances of 0.98 Å (AFIX 137 of SHELXL).
;

# start Validation Reply Form
_vrf_PLAT172_S109N               
;
PROBLEM: The CIF-Embedded .res File Contains DFIX Records ...... 1 Report
RESPONSE: 
 The H atoms H2 and H5 bonded to the O atoms could be localized as the two
 strongest peaks in the difference Fourier map and were refined with
 individual isotropic displacement parameters. The O-H distances were fixed
 to a bond length of 0.84A (DFIX of SHELXL) but no further constraints
 were applied to these H atoms.
;
# end Validation Reply Form

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0336P)²+1.5283P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7517
_refine_ls_number_parameters     553
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1251
_refine_ls_wR_factor_gt          0.1054
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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 0.25897(3) 0.44909(5) 0.44450(4) 0.0177(2) Uani 1 1 d . . . . .
Si2 Si 0.18840(4) 0.78271(6) 0.47426(4) 0.0194(2) Uani 1 1 d . . . . .
O1 O 0.2500 0.39409(18) 0.5000 0.0198(7) Uani 1 2 d S T P . .
O2 O 0.19155(8) 0.47343(12) 0.40324(9) 0.0211(5) Uani 1 1 d D . . . .
H2 H 0.16715(19) 0.4325(3) 0.3966(13) 0.036(10) Uiso 1 1 d D . . . .
O3 O 0.28798(8) 0.54224(13) 0.46207(8) 0.0206(5) Uani 1 1 d . . . . .
O4 O 0.2500 0.83780(18) 0.5000 0.0205(7) Uani 1 2 d S T P . .
O5 O 0.16802(8) 0.75664(12) 0.53196(8) 0.0227(5) Uani 1 1 d D . . . .
H5 H 0.1623(4) 0.8010(3) 0.5500(2) 0.053(13) Uiso 1 1 d D . . . .
O6 O 0.19745(8) 0.69064(13) 0.44863(8) 0.0226(5) Uani 1 1 d . . . . .
Li1 Li 0.2712(2) 0.6583(4) 0.4404(2) 0.0306(13) Uani 1 1 d . . . . .
Li2 Li 0.3177(2) 0.5733(4) 0.5412(2) 0.0288(13) Uani 1 1 d . . . . .
C11 C 0.30133(12) 0.38313(19) 0.40548(12) 0.0202(7) Uani 1 1 d . . . . .
C12 C 0.27716(12) 0.3397(2) 0.35258(13) 0.0236(7) Uani 1 1 d . . . . .
C13 C 0.31221(13) 0.3108(2) 0.32012(14) 0.0344(9) Uani 1 1 d . . . . .
H13 H 0.2952 0.2819 0.2844 0.030(5) Uiso 1 1 calc R U . . .
C14 C 0.37178(14) 0.3236(2) 0.33945(14) 0.0381(9) Uani 1 1 d . . . . .
H14 H 0.3953 0.3063 0.3164 0.030(5) Uiso 1 1 calc R U . . .
C15 C 0.39649(13) 0.3619(2) 0.39249(14) 0.0298(8) Uani 1 1 d . . . . .
H15 H 0.4374 0.3694 0.4062 0.030(5) Uiso 1 1 calc R U . . .
C16 C 0.36254(12) 0.3895(2) 0.42598(13) 0.0210(7) Uani 1 1 d . . . . .
C21 C 0.21317(12) 0.3198(2) 0.32928(13) 0.0214(7) Uani 1 1 d . . . . .
C22 C 0.17745(13) 0.3679(2) 0.28276(13) 0.0247(7) Uani 1 1 d . . . . .
C23 C 0.11885(13) 0.3460(2) 0.26121(14) 0.0291(8) Uani 1 1 d . . . . .
H23 H 0.0944 0.3802 0.2310 0.027(6) Uiso 1 1 calc R U . . .
C24 C 0.09512(13) 0.2756(2) 0.28252(13) 0.0269(8) Uani 1 1 d . . . . .
C25 C 0.13148(13) 0.2283(2) 0.32773(13) 0.0276(8) Uani 1 1 d . . . . .
H25 H 0.1160 0.1797 0.3427 0.027(6) Uiso 1 1 calc R U . . .
C26 C 0.18981(13) 0.2494(2) 0.35202(13) 0.0256(8) Uani 1 1 d . . . . .
C27 C 0.20186(15) 0.4415(2) 0.25567(15) 0.0387(9) Uani 1 1 d . . . . .
H271 H 0.2195 0.4172 0.2276 0.045(6) Uiso 1 1 calc R U . . .
H272 H 0.2314 0.4731 0.2856 0.045(6) Uiso 1 1 calc R U . . .
H273 H 0.1706 0.4819 0.2362 0.045(6) Uiso 1 1 calc R U . . .
C28 C 0.03195(13) 0.2523(2) 0.25735(15) 0.0389(10) Uani 1 1 d . . . . .
H281 H 0.0276 0.1884 0.2563 0.071(8) Uiso 1 1 calc R U . . .
H282 H 0.0174 0.2758 0.2182 0.071(8) Uiso 1 1 calc R U . . .
H283 H 0.0098 0.2776 0.2812 0.071(8) Uiso 1 1 calc R U . . .
C29 C 0.22754(14) 0.1945(2) 0.40051(14) 0.0353(9) Uani 1 1 d . . . . .
H291 H 0.2611 0.1728 0.3898 0.058(7) Uiso 1 1 calc R U . . .
H292 H 0.2051 0.1447 0.4078 0.058(7) Uiso 1 1 calc R U . . .
H293 H 0.2410 0.2304 0.4354 0.058(7) Uiso 1 1 calc R U . . .
C31 C 0.39384(12) 0.4206(2) 0.48653(13) 0.0204(7) Uani 1 1 d . . . . .
C32 C 0.41711(12) 0.5053(2) 0.49734(13) 0.0210(7) Uani 1 1 d . . . . .
C33 C 0.44458(12) 0.5296(2) 0.55433(13) 0.0226(7) Uani 1 1 d . . . . .
H33 H 0.4585 0.5880 0.5620 0.025(6) Uiso 1 1 calc R U . . .
C34 C 0.45245(12) 0.4721(2) 0.60033(13) 0.0232(7) Uani 1 1 d . . . . .
C35 C 0.43118(12) 0.3875(2) 0.58821(13) 0.0240(7) Uani 1 1 d . . . . .
H35 H 0.4368 0.3466 0.6188 0.025(6) Uiso 1 1 calc R U . . .
C36 C 0.40161(12) 0.3610(2) 0.53198(13) 0.0204(7) Uani 1 1 d . . . . .
C37 C 0.41283(13) 0.5703(2) 0.44942(13) 0.0261(8) Uani 1 1 d . . . . .
H371 H 0.4488 0.5690 0.4386 0.040(6) Uiso 1 1 calc R U . . .
H372 H 0.4069 0.6293 0.4626 0.040(6) Uiso 1 1 calc R U . . .
H373 H 0.3800 0.5546 0.4160 0.040(6) Uiso 1 1 calc R U . . .
C38 C 0.48464(14) 0.4996(2) 0.66139(13) 0.0355(9) Uani 1 1 d . . . . .
H381 H 0.4669 0.4714 0.6882 0.063(7) Uiso 1 1 calc R U . . .
H382 H 0.4825 0.5635 0.6648 0.063(7) Uiso 1 1 calc R U . . .
H383 H 0.5254 0.4816 0.6707 0.063(7) Uiso 1 1 calc R U . . .
C39 C 0.37861(13) 0.2686(2) 0.52128(14) 0.0288(8) Uani 1 1 d . . . . .
H391 H 0.3361 0.2696 0.5107 0.034(5) Uiso 1 1 calc R U . . .
H392 H 0.3941 0.2336 0.5563 0.034(5) Uiso 1 1 calc R U . . .
H393 H 0.3906 0.2425 0.4898 0.034(5) Uiso 1 1 calc R U . . .
C41 C 0.13341(12) 0.85360(19) 0.42087(12) 0.0202(7) Uani 1 1 d . . . . .
C42 C 0.08815(12) 0.9010(2) 0.43301(13) 0.0217(7) Uani 1 1 d . . . . .
C43 C 0.04794(14) 0.9477(2) 0.39009(14) 0.0315(8) Uani 1 1 d . . . . .
H43 H 0.0178 0.9790 0.3991 0.033(5) Uiso 1 1 calc R U . . .
C44 C 0.05132(14) 0.9492(2) 0.33433(14) 0.0368(9) Uani 1 1 d . . . . .
H44 H 0.0236 0.9813 0.3053 0.033(5) Uiso 1 1 calc R U . . .
C45 C 0.09520(13) 0.9040(2) 0.32104(14) 0.0321(8) Uani 1 1 d . . . . .
H45 H 0.0977 0.9056 0.2828 0.033(5) Uiso 1 1 calc R U . . .
C46 C 0.13585(12) 0.8558(2) 0.36315(13) 0.0232(7) Uani 1 1 d . . . . .
C51 C 0.08038(12) 0.9032(2) 0.49198(13) 0.0229(7) Uani 1 1 d . . . . .
C52 C 0.04492(13) 0.8408(2) 0.50692(14) 0.0264(8) Uani 1 1 d . . . . .
C53 C 0.03964(14) 0.8411(2) 0.56248(15) 0.0321(8) Uani 1 1 d . . . . .
H53 H 0.0163 0.7979 0.5729 0.043(7) Uiso 1 1 calc R U . . .
C54 C 0.06784(14) 0.9035(2) 0.60277(14) 0.0329(9) Uani 1 1 d . . . . .
C55 C 0.10052(14) 0.9671(2) 0.58634(14) 0.0336(9) Uani 1 1 d . . . . .
H55 H 0.1186 1.0114 0.6131 0.043(7) Uiso 1 1 calc R U . . .
C56 C 0.10767(13) 0.9679(2) 0.53152(14) 0.0271(8) Uani 1 1 d . . . . .
C57 C 0.01269(15) 0.7743(2) 0.46422(15) 0.0394(9) Uani 1 1 d . . . . .
H571 H -0.0190 0.8030 0.4349 0.061(7) Uiso 1 1 calc R U . . .
H572 H -0.0033 0.7293 0.4840 0.061(7) Uiso 1 1 calc R U . . .
H573 H 0.0392 0.7468 0.4458 0.061(7) Uiso 1 1 calc R U . . .
C58 C 0.06387(16) 0.8986(3) 0.66376(15) 0.0486(11) Uani 1 1 d . . . . .
H581 H 0.0948 0.8605 0.6870 0.093(9) Uiso 1 1 calc R U . . .
H582 H 0.0260 0.8746 0.6630 0.093(9) Uiso 1 1 calc R U . . .
H583 H 0.0683 0.9575 0.6806 0.093(9) Uiso 1 1 calc R U . . .
C59 C 0.14411(15) 1.0369(2) 0.51488(15) 0.0389(9) Uani 1 1 d . . . . .
H591 H 0.1780 1.0092 0.5078 0.054(7) Uiso 1 1 calc R U . . .
H592 H 0.1571 1.0797 0.5462 0.054(7) Uiso 1 1 calc R U . . .
H593 H 0.1210 1.0667 0.4798 0.054(7) Uiso 1 1 calc R U . . .
C61 C 0.18342(12) 0.8113(2) 0.34652(12) 0.0224(7) Uani 1 1 d . . . . .
C62 C 0.17871(14) 0.7229(2) 0.32890(13) 0.0267(8) Uani 1 1 d . . . . .
C63 C 0.22634(14) 0.6835(2) 0.31798(13) 0.0294(8) Uani 1 1 d . . . . .
H63 H 0.2237 0.6233 0.3073 0.022(6) Uiso 1 1 calc R U . . .
C64 C 0.27741(14) 0.7282(2) 0.32201(13) 0.0294(8) Uani 1 1 d . . . . .
C65 C 0.27966(14) 0.8168(2) 0.33612(13) 0.0294(8) Uani 1 1 d . . . . .
H65 H 0.3135 0.8494 0.3373 0.022(6) Uiso 1 1 calc R U . . .
C66 C 0.23374(14) 0.8590(2) 0.34856(13) 0.0262(8) Uani 1 1 d . . . . .
C67 C 0.12370(13) 0.6717(2) 0.32238(14) 0.0330(9) Uani 1 1 d . . . . .
H671 H 0.0946 0.6884 0.2863 0.055(7) Uiso 1 1 calc R U . . .
H672 H 0.1089 0.6848 0.3548 0.055(7) Uiso 1 1 calc R U . . .
H673 H 0.1318 0.6088 0.3218 0.055(7) Uiso 1 1 calc R U . . .
C68 C 0.32861(14) 0.6825(2) 0.31099(14) 0.0392(9) Uani 1 1 d . . . . .
H681 H 0.3311 0.6992 0.2729 0.058(7) Uiso 1 1 calc R U . . .
H682 H 0.3235 0.6188 0.3123 0.058(7) Uiso 1 1 calc R U . . .
H683 H 0.3644 0.6998 0.3406 0.058(7) Uiso 1 1 calc R U . . .
C69 C 0.23822(14) 0.9549(2) 0.36478(15) 0.0338(9) Uani 1 1 d . . . . .
H691 H 0.2080 0.9880 0.3364 0.043(6) Uiso 1 1 calc R U . . .
H692 H 0.2765 0.9772 0.3655 0.043(6) Uiso 1 1 calc R U . . .
H693 H 0.2330 0.9619 0.4030 0.043(6) 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 O3 1.584(2) . yes
Si1 O1 1.6586(16) . yes
Si1 O2 1.678(2) . yes
Si1 C11 1.882(3) . yes
Si2 O6 1.577(2) . yes
Si2 O4 1.6590(16) . yes
Si2 O5 1.670(2) . yes
Si2 C41 1.893(3) . yes
O2 Li2 2.092(6) 6_656 yes
O2 H2 0.84 . ?
O3 Li1 1.856(6) . yes
O3 Li2 1.901(6) . yes
O3 Li2 2.574(6) 6_656 ?
O5 Li1 2.064(6) 6_656 yes
O5 H5 0.84 . ?
O6 Li2 1.858(6) 6_656 yes
O6 Li1 1.917(6) . yes
O6 Li1 2.624(6) 6_656 ?
Li1 Li2 2.660(8) 6_656 ?
Li1 Li2 2.703(8) . ?
Li1 Li1 3.357(11) 6_656 ?
Li2 Li2 3.283(11) 6_656 ?
C11 C12 1.409(4) . ?
C11 C16 1.415(4) . ?
C12 C13 1.392(4) . ?
C12 C21 1.509(4) . ?
C13 C14 1.387(4) . ?
C13 H13 0.95 . ?
C14 C15 1.378(4) . ?
C14 H14 0.95 . ?
C15 C16 1.384(4) . ?
C15 H15 0.95 . ?
C16 C31 1.516(4) . ?
C21 C26 1.401(4) . ?
C21 C22 1.407(4) . ?
C22 C23 1.395(4) . ?
C22 C27 1.507(4) . ?
C23 C24 1.388(4) . ?
C23 H23 0.95 . ?
C24 C25 1.386(4) . ?
C24 C28 1.506(4) . ?
C25 C26 1.392(4) . ?
C25 H25 0.95 . ?
C26 C29 1.509(4) . ?
C27 H271 0.98 . ?
C27 H272 0.98 . ?
C27 H273 0.98 . ?
C28 H281 0.98 . ?
C28 H282 0.98 . ?
C28 H283 0.98 . ?
C29 H291 0.98 . ?
C29 H292 0.98 . ?
C29 H293 0.98 . ?
C31 C36 1.400(4) . ?
C31 C32 1.401(4) . ?
C32 C33 1.396(4) . ?
C32 C37 1.510(4) . ?
C33 C34 1.389(4) . ?
C33 H33 0.95 . ?
C34 C35 1.386(4) . ?
C34 C38 1.515(4) . ?
C35 C36 1.400(4) . ?
C35 H35 0.95 . ?
C36 C39 1.507(4) . ?
C37 H371 0.98 . ?
C37 H372 0.98 . ?
C37 H373 0.98 . ?
C38 H381 0.98 . ?
C38 H382 0.98 . ?
C38 H383 0.98 . ?
C39 H391 0.98 . ?
C39 H392 0.98 . ?
C39 H393 0.98 . ?
C41 C42 1.414(4) . ?
C41 C46 1.424(4) . ?
C42 C43 1.390(4) . ?
C42 C51 1.503(4) . ?
C43 C44 1.384(4) . ?
C43 H43 0.95 . ?
C44 C45 1.382(4) . ?
C44 H44 0.95 . ?
C45 C46 1.396(4) . ?
C45 H45 0.95 . ?
C46 C61 1.492(4) . ?
C51 C56 1.397(4) . ?
C51 C52 1.399(4) . ?
C52 C53 1.396(4) . ?
C52 C57 1.493(4) . ?
C53 C54 1.389(5) . ?
C53 H53 0.95 . ?
C54 C55 1.382(5) . ?
C54 C58 1.518(5) . ?
C55 C56 1.396(4) . ?
C55 H55 0.95 . ?
C56 C59 1.502(4) . ?
C57 H571 0.98 . ?
C57 H572 0.98 . ?
C57 H573 0.98 . ?
C58 H581 0.98 . ?
C58 H582 0.98 . ?
C58 H583 0.98 . ?
C59 H591 0.98 . ?
C59 H592 0.98 . ?
C59 H593 0.98 . ?
C61 C66 1.405(4) . ?
C61 C62 1.409(4) . ?
C62 C63 1.392(4) . ?
C62 C67 1.507(4) . ?
C63 C64 1.387(4) . ?
C63 H63 0.95 . ?
C64 C65 1.390(5) . ?
C64 C68 1.512(4) . ?
C65 C66 1.392(4) . ?
C65 H65 0.95 . ?
C66 C69 1.509(4) . ?
C67 H671 0.98 . ?
C67 H672 0.98 . ?
C67 H673 0.98 . ?
C68 H681 0.98 . ?
C68 H682 0.98 . ?
C68 H683 0.98 . ?
C69 H691 0.98 . ?
C69 H692 0.98 . ?
C69 H693 0.98 . ?

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
O3 Si1 O1 112.85(11) . . yes
O3 Si1 O2 103.58(10) . . yes
O1 Si1 O2 104.97(8) . . yes
O3 Si1 C11 110.57(12) . . yes
O1 Si1 C11 111.40(12) . . yes
O2 Si1 C11 113.15(12) . . yes
O6 Si2 O4 112.60(11) . . yes
O6 Si2 O5 103.41(11) . . yes
O4 Si2 O5 105.10(8) . . yes
O6 Si2 C41 112.85(12) . . yes
O4 Si2 C41 109.60(12) . . yes
O5 Si2 C41 112.94(12) . . yes
Si1 O1 Si1 119.29(17) . 6_656 yes
Si1 O2 Li2 92.67(17) . 6_656 yes
Si1 O2 H2 116.8(9) . . yes
Li2 O2 H2 117.4(18) 6_656 . ?
Si1 O3 Li1 137.4(2) . . yes
Si1 O3 Li2 119.9(2) . . yes
Li1 O3 Li2 92.0(2) . . yes
Si1 O3 Li2 78.58(14) . 6_656 ?
Li1 O3 Li2 71.7(2) . 6_656 ?
Li2 O3 Li2 93.1(2) . 6_656 ?
Si2 O4 Si2 119.20(17) . 6_656 yes
Si2 O5 Li1 94.97(18) . 6_656 yes
Si2 O5 H5 112.6(5) . . yes
Li1 O5 H5 128.8(6) 6_656 . ?
Si2 O6 Li2 138.4(2) . 6_656 yes
Si2 O6 Li1 120.9(2) . . yes
Li2 O6 Li1 89.6(2) 6_656 . yes
Si2 O6 Li1 77.94(15) . 6_656 ?
Li2 O6 Li1 71.9(2) 6_656 6_656 ?
Li1 O6 Li1 94.0(2) . 6_656 ?
O3 Li1 O6 110.2(3) . . yes
O3 Li1 O5 121.7(3) . 6_656 yes
O6 Li1 O5 111.8(3) . 6_656 yes
O3 Li1 O6 85.1(2) . 6_656 ?
O6 Li1 O6 80.4(2) . 6_656 ?
O5 Li1 O6 64.59(16) 6_656 6_656 ?
O3 Li1 Li2 66.8(2) . 6_656 ?
O6 Li1 Li2 44.29(17) . 6_656 ?
O5 Li1 Li2 146.1(3) 6_656 6_656 ?
O6 Li1 Li2 85.1(2) 6_656 6_656 ?
O3 Li1 Li2 44.66(18) . . ?
O6 Li1 Li2 100.0(3) . . ?
O5 Li1 Li2 89.5(2) 6_656 . ?
O6 Li1 Li2 40.78(15) 6_656 . ?
Li2 Li1 Li2 75.5(2) 6_656 . ?
O3 Li1 Li1 81.43(19) . 6_656 ?
O6 Li1 Li1 51.25(17) . 6_656 ?
O5 Li1 Li1 95.2(2) 6_656 6_656 ?
O6 Li1 Li1 34.73(12) 6_656 6_656 ?
Li2 Li1 Li1 51.83(17) 6_656 6_656 ?
Li2 Li1 Li1 50.69(18) . 6_656 ?
O6 Li2 O3 110.2(3) 6_656 . ?
O6 Li2 O2 123.4(3) 6_656 6_656 yes
O3 Li2 O2 113.1(3) . 6_656 ?
O6 Li2 O3 87.0(2) 6_656 6_656 ?
O3 Li2 O3 81.6(2) . 6_656 ?
O2 Li2 O3 65.71(16) 6_656 6_656 ?
O6 Li2 Li1 46.09(18) 6_656 6_656 ?
O3 Li2 Li1 102.4(3) . 6_656 ?
O2 Li2 Li1 89.8(2) 6_656 6_656 ?
O3 Li2 Li1 41.50(15) 6_656 6_656 ?
O6 Li2 Li1 67.3(2) 6_656 . ?
O3 Li2 Li1 43.34(17) . . ?
O2 Li2 Li1 147.1(3) 6_656 . ?
O3 Li2 Li1 85.6(2) 6_656 . ?
Li1 Li2 Li1 77.5(3) 6_656 . ?
O6 Li2 Li2 83.19(18) 6_656 6_656 ?
O3 Li2 Li2 51.54(16) . 6_656 ?
O2 Li2 Li2 96.6(2) 6_656 6_656 ?
O3 Li2 Li2 35.33(13) 6_656 6_656 ?
Li1 Li2 Li2 52.85(18) 6_656 6_656 ?
Li1 Li2 Li2 51.68(17) . 6_656 ?
C12 C11 C16 117.2(3) . . ?
C12 C11 Si1 125.0(2) . . ?
C16 C11 Si1 117.0(2) . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 C21 116.9(3) . . ?
C11 C12 C21 122.3(3) . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 120.9(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 120.8(3) . . ?
C15 C16 C31 117.2(3) . . ?
C11 C16 C31 121.8(3) . . ?
C26 C21 C22 119.7(3) . . ?
C26 C21 C12 119.6(3) . . ?
C22 C21 C12 120.6(3) . . ?
C23 C22 C21 119.0(3) . . ?
C23 C22 C27 120.0(3) . . ?
C21 C22 C27 120.9(3) . . ?
C24 C23 C22 122.1(3) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C25 C24 C23 117.6(3) . . ?
C25 C24 C28 121.6(3) . . ?
C23 C24 C28 120.8(3) . . ?
C24 C25 C26 122.4(3) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C25 C26 C21 119.0(3) . . ?
C25 C26 C29 120.0(3) . . ?
C21 C26 C29 120.9(3) . . ?
C22 C27 H271 109.5 . . ?
C22 C27 H272 109.5 . . ?
H271 C27 H272 109.5 . . ?
C22 C27 H273 109.5 . . ?
H271 C27 H273 109.5 . . ?
H272 C27 H273 109.5 . . ?
C24 C28 H281 109.5 . . ?
C24 C28 H282 109.5 . . ?
H281 C28 H282 109.5 . . ?
C24 C28 H283 109.5 . . ?
H281 C28 H283 109.5 . . ?
H282 C28 H283 109.5 . . ?
C26 C29 H291 109.5 . . ?
C26 C29 H292 109.5 . . ?
H291 C29 H292 109.5 . . ?
C26 C29 H293 109.5 . . ?
H291 C29 H293 109.5 . . ?
H292 C29 H293 109.5 . . ?
C36 C31 C32 119.9(3) . . ?
C36 C31 C16 118.4(3) . . ?
C32 C31 C16 121.7(3) . . ?
C33 C32 C31 118.4(3) . . ?
C33 C32 C37 119.7(3) . . ?
C31 C32 C37 121.9(3) . . ?
C34 C33 C32 122.9(3) . . ?
C34 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
C35 C34 C33 117.6(3) . . ?
C35 C34 C38 120.9(3) . . ?
C33 C34 C38 121.5(3) . . ?
C34 C35 C36 121.6(3) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C31 C36 C35 119.5(3) . . ?
C31 C36 C39 121.0(3) . . ?
C35 C36 C39 119.5(3) . . ?
C32 C37 H371 109.5 . . ?
C32 C37 H372 109.5 . . ?
H371 C37 H372 109.5 . . ?
C32 C37 H373 109.5 . . ?
H371 C37 H373 109.5 . . ?
H372 C37 H373 109.5 . . ?
C34 C38 H381 109.5 . . ?
C34 C38 H382 109.5 . . ?
H381 C38 H382 109.5 . . ?
C34 C38 H383 109.5 . . ?
H381 C38 H383 109.5 . . ?
H382 C38 H383 109.5 . . ?
C36 C39 H391 109.5 . . ?
C36 C39 H392 109.5 . . ?
H391 C39 H392 109.5 . . ?
C36 C39 H393 109.5 . . ?
H391 C39 H393 109.5 . . ?
H392 C39 H393 109.5 . . ?
C42 C41 C46 117.2(3) . . ?
C42 C41 Si2 125.1(2) . . ?
C46 C41 Si2 117.5(2) . . ?
C43 C42 C41 121.0(3) . . ?
C43 C42 C51 116.5(3) . . ?
C41 C42 C51 122.5(3) . . ?
C44 C43 C42 120.8(3) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C45 C44 C43 119.8(3) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 120.7(3) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C41 120.6(3) . . ?
C45 C46 C61 118.0(3) . . ?
C41 C46 C61 121.4(3) . . ?
C56 C51 C52 120.0(3) . . ?
C56 C51 C42 120.4(3) . . ?
C52 C51 C42 119.7(3) . . ?
C53 C52 C51 119.4(3) . . ?
C53 C52 C57 119.8(3) . . ?
C51 C52 C57 120.9(3) . . ?
C54 C53 C52 121.2(3) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C55 C54 C53 118.5(3) . . ?
C55 C54 C58 121.8(3) . . ?
C53 C54 C58 119.7(3) . . ?
C54 C55 C56 121.9(3) . . ?
C54 C55 H55 119.0 . . ?
C56 C55 H55 119.0 . . ?
C55 C56 C51 118.9(3) . . ?
C55 C56 C59 121.0(3) . . ?
C51 C56 C59 120.1(3) . . ?
C52 C57 H571 109.5 . . ?
C52 C57 H572 109.5 . . ?
H571 C57 H572 109.5 . . ?
C52 C57 H573 109.5 . . ?
H571 C57 H573 109.5 . . ?
H572 C57 H573 109.5 . . ?
C54 C58 H581 109.5 . . ?
C54 C58 H582 109.5 . . ?
H581 C58 H582 109.5 . . ?
C54 C58 H583 109.5 . . ?
H581 C58 H583 109.5 . . ?
H582 C58 H583 109.5 . . ?
C56 C59 H591 109.5 . . ?
C56 C59 H592 109.5 . . ?
H591 C59 H592 109.5 . . ?
C56 C59 H593 109.5 . . ?
H591 C59 H593 109.5 . . ?
H592 C59 H593 109.5 . . ?
C66 C61 C62 119.7(3) . . ?
C66 C61 C46 118.9(3) . . ?
C62 C61 C46 121.3(3) . . ?
C63 C62 C61 118.3(3) . . ?
C63 C62 C67 120.7(3) . . ?
C61 C62 C67 121.0(3) . . ?
C64 C63 C62 122.9(3) . . ?
C64 C63 H63 118.5 . . ?
C62 C63 H63 118.5 . . ?
C63 C64 C65 117.5(3) . . ?
C63 C64 C68 121.3(3) . . ?
C65 C64 C68 121.2(3) . . ?
C64 C65 C66 121.9(3) . . ?
C64 C65 H65 119.1 . . ?
C66 C65 H65 119.1 . . ?
C65 C66 C61 119.4(3) . . ?
C65 C66 C69 120.4(3) . . ?
C61 C66 C69 120.3(3) . . ?
C62 C67 H671 109.5 . . ?
C62 C67 H672 109.5 . . ?
H671 C67 H672 109.5 . . ?
C62 C67 H673 109.5 . . ?
H671 C67 H673 109.5 . . ?
H672 C67 H673 109.5 . . ?
C64 C68 H681 109.5 . . ?
C64 C68 H682 109.5 . . ?
H681 C68 H682 109.5 . . ?
C64 C68 H683 109.5 . . ?
H681 C68 H683 109.5 . . ?
H682 C68 H683 109.5 . . ?
C66 C69 H691 109.5 . . ?
C66 C69 H692 109.5 . . ?
H691 C69 H692 109.5 . . ?
C66 C69 H693 109.5 . . ?
H691 C69 H693 109.5 . . ?
H692 C69 H693 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Si1 O1 Si1 28.34(8) . . . 6_656 yes
O2 Si1 O1 Si1 -83.77(8) . . . 6_656 ?
C11 Si1 O1 Si1 153.42(11) . . . 6_656 yes
O3 Si1 O2 Li2 -42.78(19) . . . 6_656 ?
O1 Si1 O2 Li2 75.78(19) . . . 6_656 ?
C11 Si1 O2 Li2 -162.54(19) . . . 6_656 yes
O1 Si1 O3 Li1 -124.9(3) . . . . ?
O2 Si1 O3 Li1 -12.0(3) . . . . yes
C11 Si1 O3 Li1 109.6(3) . . . . ?
O1 Si1 O3 Li2 8.3(2) . . . . yes
O2 Si1 O3 Li2 121.3(2) . . . . ?
C11 Si1 O3 Li2 -117.2(2) . . . . ?
O1 Si1 O3 Li2 -78.73(14) . . . 6_656 ?
O2 Si1 O3 Li2 34.23(15) . . . 6_656 ?
C11 Si1 O3 Li2 155.74(16) . . . 6_656 ?
O6 Si2 O4 Si2 -29.19(9) . . . 6_656 yes
O5 Si2 O4 Si2 82.68(8) . . . 6_656 ?
C41 Si2 O4 Si2 -155.67(11) . . . 6_656 yes
O6 Si2 O5 Li1 43.21(18) . . . 6_656 ?
O4 Si2 O5 Li1 -75.05(19) . . . 6_656 ?
C41 Si2 O5 Li1 165.51(18) . . . 6_656 yes
O4 Si2 O6 Li2 123.7(3) . . . 6_656 ?
O5 Si2 O6 Li2 10.8(3) . . . 6_656 yes
C41 Si2 O6 Li2 -111.6(3) . . . 6_656 ?
O4 Si2 O6 Li1 -7.8(3) . . . . yes
O5 Si2 O6 Li1 -120.7(2) . . . . ?
C41 Si2 O6 Li1 116.9(2) . . . . ?
O4 Si2 O6 Li1 79.65(14) . . . 6_656 ?
O5 Si2 O6 Li1 -33.26(14) . . . 6_656 ?
C41 Si2 O6 Li1 -155.63(16) . . . 6_656 ?
Si1 O3 Li1 O6 57.0(4) . . . . ?
Li2 O3 Li1 O6 -83.8(3) . . . . ?
Li2 O3 Li1 O6 8.9(2) 6_656 . . . ?
Si1 O3 Li1 O5 -169.06(19) . . . 6_656 yes
Li2 O3 Li1 O5 50.2(4) . . . 6_656 ?
Li2 O3 Li1 O5 142.8(4) 6_656 . . 6_656 ?
Si1 O3 Li1 O6 134.9(2) . . . 6_656 ?
Li2 O3 Li1 O6 -5.8(2) . . . 6_656 ?
Li2 O3 Li1 O6 86.79(18) 6_656 . . 6_656 ?
Si1 O3 Li1 Li2 48.1(3) . . . 6_656 ?
Li2 O3 Li1 Li2 -92.6(2) . . . 6_656 ?
Si1 O3 Li1 Li2 140.8(3) . . . . ?
Li2 O3 Li1 Li2 92.6(2) 6_656 . . . ?
Si1 O3 Li1 Li1 100.2(3) . . . 6_656 ?
Li2 O3 Li1 Li1 -40.6(2) . . . 6_656 ?
Li2 O3 Li1 Li1 52.01(18) 6_656 . . 6_656 ?
O3 Si1 C11 C12 -130.1(3) . . . . ?
O1 Si1 C11 C12 103.5(3) . . . . ?
O2 Si1 C11 C12 -14.5(3) . . . . ?
O3 Si1 C11 C16 39.1(3) . . . . ?
O1 Si1 C11 C16 -87.3(2) . . . . ?
O2 Si1 C11 C16 154.7(2) . . . . ?
C16 C11 C12 C13 -4.9(5) . . . . ?
Si1 C11 C12 C13 164.3(3) . . . . ?
C16 C11 C12 C21 173.1(3) . . . . ?
Si1 C11 C12 C21 -17.6(4) . . . . ?
C11 C12 C13 C14 0.4(5) . . . . ?
C21 C12 C13 C14 -177.7(3) . . . . ?
C12 C13 C14 C15 2.9(6) . . . . ?
C13 C14 C15 C16 -1.6(5) . . . . ?
C14 C15 C16 C11 -3.1(5) . . . . ?
C14 C15 C16 C31 172.7(3) . . . . ?
C12 C11 C16 C15 6.2(5) . . . . ?
Si1 C11 C16 C15 -163.9(2) . . . . ?
C12 C11 C16 C31 -169.4(3) . . . . ?
Si1 C11 C16 C31 20.5(4) . . . . ?
C13 C12 C21 C26 100.7(4) . . . . ?
C11 C12 C21 C26 -77.4(4) . . . . ?
C13 C12 C21 C22 -75.6(4) . . . . ?
C11 C12 C21 C22 106.3(4) . . . . ?
C26 C21 C22 C23 1.8(4) . . . . ?
C12 C21 C22 C23 178.1(3) . . . . ?
C26 C21 C22 C27 -177.3(3) . . . . ?
C12 C21 C22 C27 -1.0(4) . . . . ?
C21 C22 C23 C24 -2.9(5) . . . . ?
C27 C22 C23 C24 176.2(3) . . . . ?
C22 C23 C24 C25 1.8(5) . . . . ?
C22 C23 C24 C28 -178.6(3) . . . . ?
C23 C24 C25 C26 0.4(5) . . . . ?
C28 C24 C25 C26 -179.3(3) . . . . ?
C24 C25 C26 C21 -1.4(5) . . . . ?
C24 C25 C26 C29 -178.9(3) . . . . ?
C22 C21 C26 C25 0.3(4) . . . . ?
C12 C21 C26 C25 -176.0(3) . . . . ?
C22 C21 C26 C29 177.8(3) . . . . ?
C12 C21 C26 C29 1.4(4) . . . . ?
C15 C16 C31 C36 -96.5(3) . . . . ?
C11 C16 C31 C36 79.3(4) . . . . ?
C15 C16 C31 C32 80.6(4) . . . . ?
C11 C16 C31 C32 -103.7(3) . . . . ?
C36 C31 C32 C33 -3.9(4) . . . . ?
C16 C31 C32 C33 179.0(3) . . . . ?
C36 C31 C32 C37 176.5(3) . . . . ?
C16 C31 C32 C37 -0.5(4) . . . . ?
C31 C32 C33 C34 3.5(4) . . . . ?
C37 C32 C33 C34 -177.0(3) . . . . ?
C32 C33 C34 C35 -0.8(4) . . . . ?
C32 C33 C34 C38 177.5(3) . . . . ?
C33 C34 C35 C36 -1.4(4) . . . . ?
C38 C34 C35 C36 -179.7(3) . . . . ?
C32 C31 C36 C35 1.9(4) . . . . ?
C16 C31 C36 C35 179.0(3) . . . . ?
C32 C31 C36 C39 -178.1(3) . . . . ?
C16 C31 C36 C39 -1.0(4) . . . . ?
C34 C35 C36 C31 0.9(4) . . . . ?
C34 C35 C36 C39 -179.1(3) . . . . ?
O6 Si2 C41 C42 133.8(2) . . . . ?
O4 Si2 C41 C42 -99.8(3) . . . . ?
O5 Si2 C41 C42 17.0(3) . . . . ?
O6 Si2 C41 C46 -42.7(3) . . . . ?
O4 Si2 C41 C46 83.6(2) . . . . ?
O5 Si2 C41 C46 -159.6(2) . . . . ?
C46 C41 C42 C43 0.0(4) . . . . ?
Si2 C41 C42 C43 -176.6(2) . . . . ?
C46 C41 C42 C51 179.4(3) . . . . ?
Si2 C41 C42 C51 2.8(4) . . . . ?
C41 C42 C43 C44 -0.3(5) . . . . ?
C51 C42 C43 C44 -179.7(3) . . . . ?
C42 C43 C44 C45 -0.1(6) . . . . ?
C43 C44 C45 C46 0.7(5) . . . . ?
C44 C45 C46 C41 -1.0(5) . . . . ?
C44 C45 C46 C61 -177.7(3) . . . . ?
C42 C41 C46 C45 0.6(5) . . . . ?
Si2 C41 C46 C45 177.5(2) . . . . ?
C42 C41 C46 C61 177.2(3) . . . . ?
Si2 C41 C46 C61 -5.9(4) . . . . ?
C43 C42 C51 C56 -90.7(4) . . . . ?
C41 C42 C51 C56 89.9(4) . . . . ?
C43 C42 C51 C52 88.4(4) . . . . ?
C41 C42 C51 C52 -91.0(4) . . . . ?
C56 C51 C52 C53 -3.4(4) . . . . ?
C42 C51 C52 C53 177.6(3) . . . . ?
C56 C51 C52 C57 176.5(3) . . . . ?
C42 C51 C52 C57 -2.6(4) . . . . ?
C51 C52 C53 C54 1.5(5) . . . . ?
C57 C52 C53 C54 -178.3(3) . . . . ?
C52 C53 C54 C55 1.4(5) . . . . ?
C52 C53 C54 C58 -176.5(3) . . . . ?
C53 C54 C55 C56 -2.6(5) . . . . ?
C58 C54 C55 C56 175.3(3) . . . . ?
C54 C55 C56 C51 0.8(5) . . . . ?
C54 C55 C56 C59 -179.1(3) . . . . ?
C52 C51 C56 C55 2.2(4) . . . . ?
C42 C51 C56 C55 -178.7(3) . . . . ?
C52 C51 C56 C59 -177.9(3) . . . . ?
C42 C51 C56 C59 1.2(4) . . . . ?
C45 C46 C61 C66 85.3(4) . . . . ?
C41 C46 C61 C66 -91.3(4) . . . . ?
C45 C46 C61 C62 -94.6(4) . . . . ?
C41 C46 C61 C62 88.7(4) . . . . ?
C66 C61 C62 C63 4.6(4) . . . . ?
C46 C61 C62 C63 -175.4(3) . . . . ?
C66 C61 C62 C67 -175.8(3) . . . . ?
C46 C61 C62 C67 4.2(4) . . . . ?
C61 C62 C63 C64 -2.0(5) . . . . ?
C67 C62 C63 C64 178.4(3) . . . . ?
C62 C63 C64 C65 -1.8(5) . . . . ?
C62 C63 C64 C68 178.7(3) . . . . ?
C63 C64 C65 C66 3.0(5) . . . . ?
C68 C64 C65 C66 -177.5(3) . . . . ?
C64 C65 C66 C61 -0.4(5) . . . . ?
C64 C65 C66 C69 178.9(3) . . . . ?
C62 C61 C66 C65 -3.5(4) . . . . ?
C46 C61 C66 C65 176.6(3) . . . . ?
C62 C61 C66 C69 177.2(3) . . . . ?
C46 C61 C66 C69 -2.7(4) . . . . ?

_refine_diff_density_max         0.230
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.055

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_S69
_database_code_depnum_ccdc_archive 'CCDC 1059826'
_audit_update_record             
;
2015-04-15 deposited with the CCDC.
2015-06-12 downloaded from the CCDC.
;
_audit_creation_method           'manual edited SHELXL-2014/6.cif file'

_chemical_compound_source        'synthetical product'

_chemical_name_systematic        
1,3-bis(2,2'',4,4'',6,6''-hexamethyl[1,1':3',1''-ter-phenyl]-2'-yl)-1,1,3,3-disiloxanetetrol
_chemical_name_common            
1,3-bis(2,2'',4,4'',6,6''-hexamethyl[1,1':3',1''-ter-phenyl]-2'-yl)-1,1,3,3-disiloxanetetrol
_chemical_melting_point          ?
_chemical_formula_moiety         '0.9488(C48 H54 O5 Si2), 0.1024(C24 H25 I)'
_chemical_formula_sum            'C48 H53.7952 I0.1024 O4.744 Si1.8976'
_chemical_formula_weight         772.91

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'
I I -0.4742 1.8119 '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                   9.0956(3)
_cell_length_b                   36.8415(11)
_cell_length_c                   12.6169(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.9490(10)
_cell_angle_gamma                90
_cell_volume                     4136.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9972
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      30.05

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_F_000             1647
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    0.205
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37642
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             9822
_reflns_number_gt                8179
_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    'modified ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 
 Since in the crystal under investigation about 5% of the
 1,1,3,3-disiloxanetetrol bridges between two terphenyl ligands are
 substituted by two iodine atoms, site occupation factors SOF1 and 1-SOF1 were
 refined for the 1,1,3,3-disiloxanetetrol fragment and for the I atoms,
 respectively. The parameter SOF1 refined to 0.9488(7), the site occupation
 factors of the atoms of the terphenyl ligands were fixed at unity. The
 non-hydrogen atoms were refined with anisotropic displacement parameters
 without any further constraints.
 
 All the H atoms of OH groups could be localized in a difference Fourier map.
 The H atoms of the OH group O22 are disordered over two sites and were 
 refined with site occupation factors of 0.5 with a common isotropic
 displacement parameter. The other H atoms of the OH groups were refined with
 individual isotropic displacement parameters. The O-H distances were fixed
 to a bond length of 0.84 Å (DFIX of SHELXL) but no further constraints
 were applied to these H atoms.
 
 The H atoms of the phenyl rings were put at the external bisector of the
 C-C-C angle at a C-H distance of 0.95 Å and common isotropic displacement
 parameters were refined for the H atoms of the same phenyl group
 (AFIX 43 of SHELXL).
 
 The H atoms of the methyl group C67 are disordered over two orientations
 and were refined with site occupation factors of 0.5 at two positions rotated
 from each other by 60 ° with common isotropic displacement parameters for
 the H atoms and idealized geometry with tetrahedral angles, enabling rotation
 around the C-C bond, and C-H distances of 0.98 Å (AFIX 127 of SHELXL).
 
 The H atoms of the other methyl groups were refined with common isotropic
 displacement parameters for the H atoms of the same group and idealized
 geometry with tetrahedral angles, enabling rotation around the C-C bond,
 and C-H distances of 0.98 Å (AFIX 137 of SHELXL).
;

# start Validation Reply Form
_vrf_PLAT172_S69                 
;
PROBLEM: The CIF-Embedded .res File Contains DFIX Records ...... 1 Report
RESPONSE: 
 All the H atoms of OH groups could be localized in a difference Fourier map.
 The H atoms of the OH group O22 are disordered over two sites and were 
 refined with site occupation factors of 0.5 with a common isotropic
 displacement parameter. The other H atoms of the OH groups were refined with
 individual isotropic displacement parameters. The O-H distances were fixed
 to a bond length of 0.84A (DFIX of SHELXL) but no further constraints
 were applied to these H atoms.
;
# end Validation Reply Form

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0225P)²+3.1536P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9822
_refine_ls_number_parameters     564
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1171
_refine_ls_wR_factor_gt          0.1122
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.49831(14) 0.86938(3) 0.87353(10) 0.0217(3) Uani 0.9488(7) 1 d . . P A 1
Si1 Si 0.58539(9) 0.87527(2) 0.77322(6) 0.01891(13) Uani 0.9488(7) 1 d . . P A
1
O11 O 0.64730(15) 0.83608(4) 0.74262(11) 0.0282(3) Uani 0.9488(7) 1 d D . P A 1
H11 H 0.6219(9) 0.82033(13) 0.7835(4) 0.129(18) Uiso 0.9488(7) 1 d D . P A 1
O12 O 0.72830(15) 0.90089(4) 0.82002(10) 0.0289(3) Uani 0.9488(7) 1 d D . P A 1
H12 H 0.7483(10) 0.91810(11) 0.7817(4) 0.060(9) Uiso 0.9488(7) 1 d D . P A 1
Si2 Si 0.50010(7) 0.84004(2) 0.97172(5) 0.02203(13) Uani 0.9488(7) 1 d . . P A
1
O21 O 0.5485(2) 0.80193(4) 0.92461(12) 0.0439(4) Uani 0.9488(7) 1 d D . P A 1
H21 H 0.6097(7) 0.78925(15) 0.9684(5) 0.095(13) Uiso 0.9488(7) 1 d D . P A 1
O22 O 0.33282(18) 0.83458(4) 0.99402(11) 0.0402(4) Uani 0.9488(7) 1 d D . P A 1
H22 H 0.3016(15) 0.81543(10) 0.9607(6) 0.11(2) Uiso 0.4744(3) 1 d D U P A 1
H24 H 0.3069(10) 0.85455(10) 1.0166(6) 0.11(2) Uiso 0.4744(3) 1 d D U P A 1
I1 I 0.6370(4) 0.87649(9) 0.7455(3) 0.0298(9) Uani 0.0512(7) 1 d . . P A 2
I2 I 0.4542(3) 0.82688(7) 0.9991(2) 0.0230(8) Uani 0.0512(7) 1 d . . P A 2
C11 C 0.45715(19) 0.89604(4) 0.65027(13) 0.0215(3) Uani 1 1 d . . . . .
C12 C 0.48635(19) 0.92898(4) 0.60095(14) 0.0218(3) Uani 1 1 d . . . . .
C13 C 0.3812(2) 0.94319(5) 0.51398(14) 0.0265(4) Uani 1 1 d . . . . .
H13 H 0.4010 0.9657 0.4830 0.033(3) Uiso 1 1 calc R U . . .
C14 C 0.2489(2) 0.92499(5) 0.47248(15) 0.0295(4) Uani 1 1 d . . . . .
H14 H 0.1774 0.9351 0.4143 0.033(3) Uiso 1 1 calc R U . . .
C15 C 0.2214(2) 0.89183(5) 0.51648(15) 0.0270(4) Uani 1 1 d . . . . .
H15 H 0.1322 0.8789 0.4866 0.033(3) Uiso 1 1 calc R U . . .
C16 C 0.32334(19) 0.87727(4) 0.60418(14) 0.0225(3) Uani 1 1 d . . . . .
C21 C 0.63082(19) 0.94984(4) 0.63293(13) 0.0218(3) Uani 1 1 d . . . . .
C22 C 0.6366(2) 0.98232(4) 0.69050(14) 0.0244(4) Uani 1 1 d . . . . .
C23 C 0.7731(2) 1.00109(5) 0.71712(16) 0.0314(4) Uani 1 1 d . . . . .
H23 H 0.7780 1.0227 0.7586 0.044(5) Uiso 1 1 calc R U . . .
C24 C 0.9009(2) 0.98902(5) 0.68485(17) 0.0357(5) Uani 1 1 d . . . . .
C25 C 0.8929(2) 0.95696(6) 0.62590(17) 0.0336(4) Uani 1 1 d . . . . .
H25 H 0.9798 0.9485 0.6029 0.044(5) Uiso 1 1 calc R U . . .
C26 C 0.7600(2) 0.93697(5) 0.59971(15) 0.0281(4) Uani 1 1 d . . . . .
C27 C 0.4985(2) 0.99776(5) 0.72212(16) 0.0330(4) Uani 1 1 d . . . . .
H271 H 0.4396 0.9780 0.7447 0.051(4) Uiso 1 1 calc R U . . .
H272 H 0.4375 1.0104 0.6600 0.051(4) Uiso 1 1 calc R U . . .
H273 H 0.5286 1.0149 0.7822 0.051(4) Uiso 1 1 calc R U . . .
C28 C 1.0473(3) 1.00982(7) 0.7117(2) 0.0555(7) Uani 1 1 d . . . . .
H281 H 1.0369 1.0302 0.7595 0.087(6) Uiso 1 1 calc R U . . .
H282 H 1.0722 1.0191 0.6447 0.087(6) Uiso 1 1 calc R U . . .
H283 H 1.1276 0.9937 0.7481 0.087(6) Uiso 1 1 calc R U . . .
C29 C 0.7572(2) 0.90156(6) 0.53851(18) 0.0385(5) Uani 1 1 d . . . . .
H291 H 0.8516 0.8987 0.5135 0.055(4) Uiso 1 1 calc R U . . .
H292 H 0.6729 0.9017 0.4760 0.055(4) Uiso 1 1 calc R U . . .
H293 H 0.7452 0.8813 0.5864 0.055(4) Uiso 1 1 calc R U . . .
C31 C 0.28756(19) 0.84061(5) 0.64341(14) 0.0236(4) Uani 1 1 d . . . . .
C32 C 0.3377(2) 0.80942(5) 0.59737(15) 0.0278(4) Uani 1 1 d . . . . .
C33 C 0.3010(2) 0.77554(5) 0.63359(16) 0.0321(4) Uani 1 1 d . . . . .
H33 H 0.3346 0.7543 0.6030 0.034(4) Uiso 1 1 calc R U . . .
C34 C 0.2169(2) 0.77186(5) 0.71303(17) 0.0335(4) Uani 1 1 d . . . . .
C35 C 0.1633(2) 0.80310(5) 0.75386(16) 0.0313(4) Uani 1 1 d . . . . .
H35 H 0.1027 0.8009 0.8065 0.034(4) Uiso 1 1 calc R U . . .
C36 C 0.1959(2) 0.83764(5) 0.71981(15) 0.0270(4) Uani 1 1 d . . . . .
C37 C 0.4269(2) 0.81219(5) 0.50955(16) 0.0336(4) Uani 1 1 d . . . . .
H371 H 0.4592 0.7879 0.4924 0.047(4) Uiso 1 1 calc R U . . .
H372 H 0.5153 0.8275 0.5345 0.047(4) Uiso 1 1 calc R U . . .
H373 H 0.3641 0.8229 0.4446 0.047(4) Uiso 1 1 calc R U . . .
C38 C 0.1818(3) 0.73510(6) 0.7541(2) 0.0452(6) Uani 1 1 d . . . . .
H381 H 0.0726 0.7320 0.7423 0.095(7) Uiso 1 1 calc R U . . .
H382 H 0.2256 0.7333 0.8316 0.095(7) Uiso 1 1 calc R U . . .
H383 H 0.2243 0.7161 0.7149 0.095(7) Uiso 1 1 calc R U . . .
C39 C 0.1312(2) 0.87100(5) 0.76305(16) 0.0323(4) Uani 1 1 d . . . . .
H391 H 0.0673 0.8841 0.7030 0.071(5) Uiso 1 1 calc R U . . .
H392 H 0.2132 0.8869 0.7985 0.071(5) Uiso 1 1 calc R U . . .
H393 H 0.0711 0.8637 0.8156 0.071(5) Uiso 1 1 calc R U . . .
C41 C 0.63215(19) 0.85643(4) 1.09906(13) 0.0213(3) Uani 1 1 d . . . . .
C42 C 0.60008(19) 0.88955(4) 1.14723(13) 0.0218(3) Uani 1 1 d . . . . .
C43 C 0.7045(2) 0.90489(5) 1.23140(14) 0.0260(4) Uani 1 1 d . . . . .
H43 H 0.6826 0.9273 1.2620 0.033(3) Uiso 1 1 calc R U . . .
C44 C 0.8407(2) 0.88770(5) 1.27116(15) 0.0276(4) Uani 1 1 d . . . . .
H44 H 0.9135 0.8988 1.3266 0.033(3) Uiso 1 1 calc R U . . .
C45 C 0.8699(2) 0.85439(5) 1.22964(14) 0.0254(4) Uani 1 1 d . . . . .
H45 H 0.9613 0.8422 1.2590 0.033(3) Uiso 1 1 calc R U . . .
C46 C 0.76651(19) 0.83842(4) 1.14494(14) 0.0218(3) Uani 1 1 d . . . . .
C51 C 0.4502(2) 0.90758(4) 1.11170(14) 0.0229(3) Uani 1 1 d . . . . .
C52 C 0.4304(2) 0.93527(5) 1.03379(14) 0.0255(4) Uani 1 1 d . . . . .
C53 C 0.2853(2) 0.94868(5) 0.99499(16) 0.0313(4) Uani 1 1 d . . . . .
H53 H 0.2710 0.9671 0.9412 0.039(4) Uiso 1 1 calc R U . . .
C54 C 0.1620(2) 0.93599(5) 1.03223(17) 0.0340(4) Uani 1 1 d . . . . .
C55 C 0.1864(2) 0.91039(5) 1.11536(18) 0.0331(4) Uani 1 1 d . . . . .
H55 H 0.1038 0.9024 1.1447 0.039(4) Uiso 1 1 calc R U . . .
C56 C 0.3292(2) 0.89618(5) 1.15654(16) 0.0293(4) Uani 1 1 d . . . . .
C57 C 0.5630(2) 0.95055(5) 0.99467(17) 0.0344(4) Uani 1 1 d . . . . .
H571 H 0.6270 0.9641 1.0535 0.064(5) Uiso 1 1 calc R U . . .
H572 H 0.5276 0.9668 0.9332 0.064(5) Uiso 1 1 calc R U . . .
H573 H 0.6210 0.9307 0.9718 0.064(5) Uiso 1 1 calc R U . . .
C58 C 0.0043(3) 0.94901(7) 0.9853(2) 0.0510(6) Uani 1 1 d . . . . .
H581 H 0.0064 0.9656 0.9250 0.083(6) Uiso 1 1 calc R U . . .
H582 H -0.0359 0.9617 1.0414 0.083(6) Uiso 1 1 calc R U . . .
H583 H -0.0598 0.9281 0.9590 0.083(6) Uiso 1 1 calc R U . . .
C59 C 0.3498(3) 0.86836(6) 1.24619(19) 0.0395(5) Uani 1 1 d . . . . .
H591 H 0.2535 0.8641 1.2673 0.068(5) Uiso 1 1 calc R U . . .
H592 H 0.4232 0.8773 1.3088 0.068(5) Uiso 1 1 calc R U . . .
H593 H 0.3861 0.8456 1.2207 0.068(5) Uiso 1 1 calc R U . . .
C61 C 0.8030(2) 0.80147(4) 1.10810(14) 0.0237(4) Uani 1 1 d . . . . .
C62 C 0.8933(2) 0.79780(5) 1.03138(17) 0.0315(4) Uani 1 1 d . . . . .
C63 C 0.9236(2) 0.76310(6) 0.99743(19) 0.0377(5) Uani 1 1 d . . . . .
H63 H 0.9836 0.7606 0.9445 0.042(5) Uiso 1 1 calc R U . . .
C64 C 0.8691(2) 0.73234(5) 1.03841(18) 0.0358(5) Uani 1 1 d . . . . .
C65 C 0.7832(2) 0.73636(5) 1.11597(17) 0.0342(5) Uani 1 1 d . . . . .
H65 H 0.7470 0.7153 1.1455 0.042(5) Uiso 1 1 calc R U . . .
C66 C 0.7479(2) 0.77039(5) 1.15234(15) 0.0280(4) Uani 1 1 d . . . . .
C67 C 0.9536(3) 0.83069(6) 0.9830(2) 0.0436(5) Uani 1 1 d . . . . .
H671 H 0.9528 0.8516 1.0308 0.061(7) Uiso 0.5 1 calc R U P . .
H672 H 0.8903 0.8359 0.9118 0.061(7) Uiso 0.5 1 calc R U P . .
H673 H 1.0567 0.8259 0.9749 0.061(7) Uiso 0.5 1 calc R U P . .
H674 H 0.9804 0.8240 0.9142 0.061(7) Uiso 0.5 1 calc R U P . .
H675 H 1.0429 0.8397 1.0332 0.061(7) Uiso 0.5 1 calc R U P . .
H676 H 0.8765 0.8497 0.9700 0.061(7) Uiso 0.5 1 calc R U P . .
C68 C 0.9053(3) 0.69496(6) 1.0004(2) 0.0520(7) Uani 1 1 d . . . . .
H681 H 0.8117 0.6818 0.9722 0.105(8) Uiso 1 1 calc R U . . .
H682 H 0.9651 0.6815 1.0613 0.105(8) Uiso 1 1 calc R U . . .
H683 H 0.9626 0.6974 0.9430 0.105(8) Uiso 1 1 calc R U . . .
C69 C 0.6512(3) 0.77387(6) 1.23508(17) 0.0390(5) Uani 1 1 d . . . . .
H691 H 0.6253 0.7496 1.2575 0.079(6) Uiso 1 1 calc R U . . .
H692 H 0.5590 0.7871 1.2034 0.079(6) Uiso 1 1 calc R U . . .
H693 H 0.7062 0.7872 1.2982 0.079(6) Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 Si1 1.6405(16) . yes
O1 Si2 1.6419(14) . yes
Si1 O12 1.6161(15) . yes
Si1 O11 1.6250(14) . yes
Si1 C11 1.8982(17) . yes
O11 H11 0.84 . ?
O12 H12 0.84 . ?
Si2 O22 1.6161(18) . yes
Si2 O21 1.6209(16) . yes
Si2 C41 1.8946(17) . yes
O21 H21 0.84 . ?
O22 H22 0.84 . ?
O22 H24 0.84 . ?
I1 C11 1.956(4) . ?
I2 C41 2.133(3) . ?
C11 C12 1.414(2) . ?
C11 C16 1.416(2) . ?
C12 C13 1.400(2) . ?
C12 C21 1.503(2) . ?
C13 C14 1.382(3) . ?
C13 H13 0.95 . ?
C14 C15 1.386(2) . ?
C14 H14 0.95 . ?
C15 C16 1.395(2) . ?
C15 H15 0.95 . ?
C16 C31 1.497(2) . ?
C21 C22 1.395(2) . ?
C21 C26 1.409(3) . ?
C22 C23 1.400(3) . ?
C22 C27 1.505(3) . ?
C23 C24 1.383(3) . ?
C23 H23 0.95 . ?
C24 C25 1.389(3) . ?
C24 C28 1.512(3) . ?
C25 C26 1.395(3) . ?
C25 H25 0.95 . ?
C26 C29 1.513(3) . ?
C27 H271 0.98 . ?
C27 H272 0.98 . ?
C27 H273 0.98 . ?
C28 H281 0.98 . ?
C28 H282 0.98 . ?
C28 H283 0.98 . ?
C29 H291 0.98 . ?
C29 H292 0.98 . ?
C29 H293 0.98 . ?
C31 C36 1.403(3) . ?
C31 C32 1.405(3) . ?
C32 C33 1.393(3) . ?
C32 C37 1.506(3) . ?
C33 C34 1.388(3) . ?
C33 H33 0.95 . ?
C34 C35 1.390(3) . ?
C34 C38 1.508(3) . ?
C35 C36 1.395(2) . ?
C35 H35 0.95 . ?
C36 C39 1.513(3) . ?
C37 H371 0.98 . ?
C37 H372 0.98 . ?
C37 H373 0.98 . ?
C38 H381 0.98 . ?
C38 H382 0.98 . ?
C38 H383 0.98 . ?
C39 H391 0.98 . ?
C39 H392 0.98 . ?
C39 H393 0.98 . ?
C41 C46 1.406(2) . ?
C41 C42 1.420(2) . ?
C42 C43 1.390(2) . ?
C42 C51 1.499(2) . ?
C43 C44 1.389(3) . ?
C43 H43 0.95 . ?
C44 C45 1.381(3) . ?
C44 H44 0.95 . ?
C45 C46 1.399(2) . ?
C45 H45 0.95 . ?
C46 C61 1.497(2) . ?
C51 C56 1.402(3) . ?
C51 C52 1.402(2) . ?
C52 C53 1.399(3) . ?
C52 C57 1.504(3) . ?
C53 C54 1.384(3) . ?
C53 H53 0.95 . ?
C54 C55 1.394(3) . ?
C54 C58 1.512(3) . ?
C55 C56 1.397(3) . ?
C55 H55 0.95 . ?
C56 C59 1.509(3) . ?
C57 H571 0.98 . ?
C57 H572 0.98 . ?
C57 H573 0.98 . ?
C58 H581 0.98 . ?
C58 H582 0.98 . ?
C58 H583 0.98 . ?
C59 H591 0.98 . ?
C59 H592 0.98 . ?
C59 H593 0.98 . ?
C61 C62 1.400(3) . ?
C61 C66 1.410(2) . ?
C62 C63 1.394(3) . ?
C62 C67 1.510(3) . ?
C63 C64 1.380(3) . ?
C63 H63 0.95 . ?
C64 C65 1.380(3) . ?
C64 C68 1.517(3) . ?
C65 C66 1.395(3) . ?
C65 H65 0.95 . ?
C66 C69 1.503(3) . ?
C67 H671 0.98 . ?
C67 H672 0.98 . ?
C67 H673 0.98 . ?
C67 H674 0.98 . ?
C67 H675 0.98 . ?
C67 H676 0.98 . ?
C68 H681 0.98 . ?
C68 H682 0.98 . ?
C68 H683 0.98 . ?
C69 H691 0.98 . ?
C69 H692 0.98 . ?
C69 H693 0.98 . ?

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
Si1 O1 Si2 137.58(9) . . yes
O12 Si1 O11 108.29(9) . . yes
O12 Si1 O1 106.00(8) . . yes
O11 Si1 O1 108.19(8) . . yes
O12 Si1 C11 112.01(8) . . yes
O11 Si1 C11 110.40(8) . . yes
O1 Si1 C11 111.75(8) . . yes
Si1 O11 H11 108.4(5) . . ?
Si1 O12 H12 119.0(5) . . ?
O22 Si2 O21 107.04(10) . . yes
O22 Si2 O1 110.53(8) . . yes
O21 Si2 O1 104.76(8) . . yes
O22 Si2 C41 110.27(8) . . yes
O21 Si2 C41 114.49(8) . . yes
O1 Si2 C41 109.60(8) . . yes
Si2 O21 H21 115.7(5) . . ?
Si2 O22 H22 104.5(11) . . ?
Si2 O22 H24 106.9(6) . . ?
H22 O22 H24 144.7(12) . . ?
C12 C11 C16 117.53(15) . . ?
C12 C11 Si1 124.47(13) . . ?
C16 C11 Si1 118.00(12) . . ?
C12 C11 I1 112.15(16) . . ?
C16 C11 I1 127.67(16) . . ?
C13 C12 C11 120.39(16) . . ?
C13 C12 C21 115.91(15) . . ?
C11 C12 C21 123.64(15) . . ?
C14 C13 C12 121.05(16) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 119.39(16) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 120.75(16) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C11 120.77(16) . . ?
C15 C16 C31 117.04(15) . . ?
C11 C16 C31 122.13(14) . . ?
C22 C21 C26 119.98(16) . . ?
C22 C21 C12 120.96(16) . . ?
C26 C21 C12 119.00(15) . . ?
C21 C22 C23 118.95(18) . . ?
C21 C22 C27 121.24(16) . . ?
C23 C22 C27 119.79(17) . . ?
C24 C23 C22 121.93(18) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C25 118.45(18) . . ?
C23 C24 C28 121.7(2) . . ?
C25 C24 C28 119.8(2) . . ?
C24 C25 C26 121.5(2) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C25 C26 C21 119.13(18) . . ?
C25 C26 C29 119.89(19) . . ?
C21 C26 C29 120.97(17) . . ?
C22 C27 H271 109.5 . . ?
C22 C27 H272 109.5 . . ?
H271 C27 H272 109.5 . . ?
C22 C27 H273 109.5 . . ?
H271 C27 H273 109.5 . . ?
H272 C27 H273 109.5 . . ?
C24 C28 H281 109.5 . . ?
C24 C28 H282 109.5 . . ?
H281 C28 H282 109.5 . . ?
C24 C28 H283 109.5 . . ?
H281 C28 H283 109.5 . . ?
H282 C28 H283 109.5 . . ?
C26 C29 H291 109.5 . . ?
C26 C29 H292 109.5 . . ?
H291 C29 H292 109.5 . . ?
C26 C29 H293 109.5 . . ?
H291 C29 H293 109.5 . . ?
H292 C29 H293 109.5 . . ?
C36 C31 C32 120.66(16) . . ?
C36 C31 C16 119.87(16) . . ?
C32 C31 C16 119.32(17) . . ?
C33 C32 C31 118.47(19) . . ?
C33 C32 C37 120.25(18) . . ?
C31 C32 C37 121.27(16) . . ?
C34 C33 C32 121.97(19) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C35 118.37(17) . . ?
C33 C34 C38 121.6(2) . . ?
C35 C34 C38 120.1(2) . . ?
C34 C35 C36 121.9(2) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C35 C36 C31 118.52(18) . . ?
C35 C36 C39 120.45(18) . . ?
C31 C36 C39 121.02(16) . . ?
C32 C37 H371 109.5 . . ?
C32 C37 H372 109.5 . . ?
H371 C37 H372 109.5 . . ?
C32 C37 H373 109.5 . . ?
H371 C37 H373 109.5 . . ?
H372 C37 H373 109.5 . . ?
C34 C38 H381 109.5 . . ?
C34 C38 H382 109.5 . . ?
H381 C38 H382 109.5 . . ?
C34 C38 H383 109.5 . . ?
H381 C38 H383 109.5 . . ?
H382 C38 H383 109.5 . . ?
C36 C39 H391 109.5 . . ?
C36 C39 H392 109.5 . . ?
H391 C39 H392 109.5 . . ?
C36 C39 H393 109.5 . . ?
H391 C39 H393 109.5 . . ?
H392 C39 H393 109.5 . . ?
C46 C41 C42 117.88(15) . . ?
C46 C41 Si2 122.89(13) . . ?
C42 C41 Si2 119.11(12) . . ?
C46 C41 I2 119.39(13) . . ?
C42 C41 I2 119.59(14) . . ?
C43 C42 C41 120.52(16) . . ?
C43 C42 C51 118.93(15) . . ?
C41 C42 C51 120.49(15) . . ?
C44 C43 C42 120.52(17) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C45 C44 C43 119.67(16) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.78(16) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C41 120.37(16) . . ?
C45 C46 C61 117.54(15) . . ?
C41 C46 C61 122.07(15) . . ?
C56 C51 C52 120.21(16) . . ?
C56 C51 C42 119.21(15) . . ?
C52 C51 C42 120.58(16) . . ?
C53 C52 C51 118.50(18) . . ?
C53 C52 C57 121.02(17) . . ?
C51 C52 C57 120.47(17) . . ?
C54 C53 C52 122.25(18) . . ?
C54 C53 H53 118.9 . . ?
C52 C53 H53 118.9 . . ?
C53 C54 C55 118.07(18) . . ?
C53 C54 C58 122.0(2) . . ?
C55 C54 C58 120.0(2) . . ?
C54 C55 C56 121.61(19) . . ?
C54 C55 H55 119.2 . . ?
C56 C55 H55 119.2 . . ?
C55 C56 C51 119.01(18) . . ?
C55 C56 C59 119.68(18) . . ?
C51 C56 C59 121.30(17) . . ?
C52 C57 H571 109.5 . . ?
C52 C57 H572 109.5 . . ?
H571 C57 H572 109.5 . . ?
C52 C57 H573 109.5 . . ?
H571 C57 H573 109.5 . . ?
H572 C57 H573 109.5 . . ?
C54 C58 H581 109.5 . . ?
C54 C58 H582 109.5 . . ?
H581 C58 H582 109.5 . . ?
C54 C58 H583 109.5 . . ?
H581 C58 H583 109.5 . . ?
H582 C58 H583 109.5 . . ?
C56 C59 H591 109.5 . . ?
C56 C59 H592 109.5 . . ?
H591 C59 H592 109.5 . . ?
C56 C59 H593 109.5 . . ?
H591 C59 H593 109.5 . . ?
H592 C59 H593 109.5 . . ?
C62 C61 C66 120.16(17) . . ?
C62 C61 C46 120.14(16) . . ?
C66 C61 C46 119.70(17) . . ?
C63 C62 C61 118.88(18) . . ?
C63 C62 C67 120.01(19) . . ?
C61 C62 C67 121.08(17) . . ?
C64 C63 C62 121.9(2) . . ?
C64 C63 H63 119.0 . . ?
C62 C63 H63 119.0 . . ?
C63 C64 C65 118.53(18) . . ?
C63 C64 C68 120.6(2) . . ?
C65 C64 C68 120.9(2) . . ?
C64 C65 C66 122.14(18) . . ?
C64 C65 H65 118.9 . . ?
C66 C65 H65 118.9 . . ?
C65 C66 C61 118.33(19) . . ?
C65 C66 C69 120.84(18) . . ?
C61 C66 C69 120.82(17) . . ?
C62 C67 H671 109.5 . . ?
C62 C67 H672 109.5 . . ?
H671 C67 H672 109.5 . . ?
C62 C67 H673 109.5 . . ?
H671 C67 H673 109.5 . . ?
H672 C67 H673 109.5 . . ?
C62 C67 H674 109.5 . . ?
H671 C67 H674 141.1 . . ?
H672 C67 H674 56.3 . . ?
H673 C67 H674 56.3 . . ?
C62 C67 H675 109.5 . . ?
H671 C67 H675 56.3 . . ?
H672 C67 H675 141.1 . . ?
H673 C67 H675 56.3 . . ?
H674 C67 H675 109.5 . . ?
C62 C67 H676 109.5 . . ?
H671 C67 H676 56.3 . . ?
H672 C67 H676 56.3 . . ?
H673 C67 H676 141.1 . . ?
H674 C67 H676 109.5 . . ?
H675 C67 H676 109.5 . . ?
C64 C68 H681 109.5 . . ?
C64 C68 H682 109.5 . . ?
H681 C68 H682 109.5 . . ?
C64 C68 H683 109.5 . . ?
H681 C68 H683 109.5 . . ?
H682 C68 H683 109.5 . . ?
C66 C69 H691 109.5 . . ?
C66 C69 H692 109.5 . . ?
H691 C69 H692 109.5 . . ?
C66 C69 H693 109.5 . . ?
H691 C69 H693 109.5 . . ?
H692 C69 H693 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si2 O1 Si1 O12 -92.11(13) . . . . ?
Si2 O1 Si1 O11 23.86(15) . . . . ?
Si2 O1 Si1 C11 145.60(11) . . . . ?
Si1 O1 Si2 O22 -144.49(12) . . . . ?
Si1 O1 Si2 O21 -29.51(15) . . . . ?
Si1 O1 Si2 C41 93.78(13) . . . . ?
O12 Si1 C11 C12 3.42(18) . . . . yes
O11 Si1 C11 C12 -117.34(16) . . . . ?
O1 Si1 C11 C12 122.19(15) . . . . ?
O12 Si1 C11 C16 -176.91(14) . . . . yes
O11 Si1 C11 C16 62.33(16) . . . . ?
O1 Si1 C11 C16 -58.14(16) . . . . ?
C16 C11 C12 C13 3.8(3) . . . . ?
Si1 C11 C12 C13 -176.54(14) . . . . ?
I1 C11 C12 C13 166.79(19) . . . . ?
C16 C11 C12 C21 -173.16(16) . . . . ?
Si1 C11 C12 C21 6.5(3) . . . . ?
I1 C11 C12 C21 -10.2(3) . . . . ?
C11 C12 C13 C14 -1.8(3) . . . . ?
C21 C12 C13 C14 175.38(18) . . . . ?
C12 C13 C14 C15 -1.2(3) . . . . ?
C13 C14 C15 C16 2.1(3) . . . . ?
C14 C15 C16 C11 0.0(3) . . . . ?
C14 C15 C16 C31 -177.51(18) . . . . ?
C12 C11 C16 C15 -2.9(3) . . . . ?
Si1 C11 C16 C15 177.39(15) . . . . ?
I1 C11 C16 C15 -162.9(2) . . . . ?
C12 C11 C16 C31 174.47(16) . . . . ?
Si1 C11 C16 C31 -5.2(2) . . . . ?
I1 C11 C16 C31 14.5(3) . . . . ?
C13 C12 C21 C22 75.6(2) . . . . ?
C11 C12 C21 C22 -107.3(2) . . . . ?
C13 C12 C21 C26 -101.6(2) . . . . ?
C11 C12 C21 C26 75.5(2) . . . . ?
C26 C21 C22 C23 -1.9(2) . . . . ?
C12 C21 C22 C23 -179.06(15) . . . . ?
C26 C21 C22 C27 176.81(16) . . . . ?
C12 C21 C22 C27 -0.3(2) . . . . ?
C21 C22 C23 C24 2.3(3) . . . . ?
C27 C22 C23 C24 -176.48(17) . . . . ?
C22 C23 C24 C25 -1.1(3) . . . . ?
C22 C23 C24 C28 178.62(18) . . . . ?
C23 C24 C25 C26 -0.4(3) . . . . ?
C28 C24 C25 C26 179.89(19) . . . . ?
C24 C25 C26 C21 0.7(3) . . . . ?
C24 C25 C26 C29 -178.02(18) . . . . ?
C22 C21 C26 C25 0.5(3) . . . . ?
C12 C21 C26 C25 177.70(16) . . . . ?
C22 C21 C26 C29 179.16(16) . . . . ?
C12 C21 C26 C29 -3.6(3) . . . . ?
C15 C16 C31 C36 -86.8(2) . . . . ?
C11 C16 C31 C36 95.7(2) . . . . ?
C15 C16 C31 C32 88.7(2) . . . . ?
C11 C16 C31 C32 -88.7(2) . . . . ?
C36 C31 C32 C33 -3.4(2) . . . . ?
C16 C31 C32 C33 -178.88(15) . . . . ?
C36 C31 C32 C37 175.60(16) . . . . ?
C16 C31 C32 C37 0.1(2) . . . . ?
C31 C32 C33 C34 0.1(3) . . . . ?
C37 C32 C33 C34 -178.89(17) . . . . ?
C32 C33 C34 C35 2.6(3) . . . . ?
C32 C33 C34 C38 -178.14(17) . . . . ?
C33 C34 C35 C36 -2.1(3) . . . . ?
C38 C34 C35 C36 178.60(18) . . . . ?
C34 C35 C36 C31 -1.0(3) . . . . ?
C34 C35 C36 C39 177.84(17) . . . . ?
C32 C31 C36 C35 3.8(2) . . . . ?
C16 C31 C36 C35 179.30(15) . . . . ?
C32 C31 C36 C39 -175.03(16) . . . . ?
C16 C31 C36 C39 0.4(2) . . . . ?
O22 Si2 C41 C46 124.92(15) . . . . ?
O21 Si2 C41 C46 4.15(19) . . . . yes
O1 Si2 C41 C46 -113.19(15) . . . . ?
O22 Si2 C41 C42 -59.14(16) . . . . ?
O21 Si2 C41 C42 -179.91(14) . . . . yes
O1 Si2 C41 C42 62.75(16) . . . . ?
C46 C41 C42 C43 5.1(3) . . . . ?
Si2 C41 C42 C43 -171.04(14) . . . . ?
I2 C41 C42 C43 164.96(17) . . . . ?
C46 C41 C42 C51 -171.96(16) . . . . ?
Si2 C41 C42 C51 11.9(2) . . . . ?
I2 C41 C42 C51 -12.1(2) . . . . ?
C41 C42 C43 C44 -1.3(3) . . . . ?
C51 C42 C43 C44 175.82(17) . . . . ?
C42 C43 C44 C45 -2.6(3) . . . . ?
C43 C44 C45 C46 2.6(3) . . . . ?
C44 C45 C46 C41 1.3(3) . . . . ?
C44 C45 C46 C61 -177.08(17) . . . . ?
C42 C41 C46 C45 -5.1(3) . . . . ?
Si2 C41 C46 C45 170.88(14) . . . . ?
I2 C41 C46 C45 -165.01(17) . . . . ?
C42 C41 C46 C61 173.23(16) . . . . ?
Si2 C41 C46 C61 -10.8(2) . . . . ?
I2 C41 C46 C61 13.3(2) . . . . ?
C43 C42 C51 C56 -93.5(2) . . . . ?
C41 C42 C51 C56 83.6(2) . . . . ?
C43 C42 C51 C52 87.1(2) . . . . ?
C41 C42 C51 C52 -95.8(2) . . . . ?
C56 C51 C52 C53 -5.9(3) . . . . ?
C42 C51 C52 C53 173.49(16) . . . . ?
C56 C51 C52 C57 173.03(17) . . . . ?
C42 C51 C52 C57 -7.6(3) . . . . ?
C51 C52 C53 C54 1.1(3) . . . . ?
C57 C52 C53 C54 -177.77(18) . . . . ?
C52 C53 C54 C55 3.5(3) . . . . ?
C52 C53 C54 C58 -176.31(19) . . . . ?
C53 C54 C55 C56 -3.6(3) . . . . ?
C58 C54 C55 C56 176.29(19) . . . . ?
C54 C55 C56 C51 -1.1(3) . . . . ?
C54 C55 C56 C59 -179.66(19) . . . . ?
C52 C51 C56 C55 5.9(3) . . . . ?
C42 C51 C56 C55 -173.51(16) . . . . ?
C52 C51 C56 C59 -175.57(18) . . . . ?
C42 C51 C56 C59 5.1(3) . . . . ?
C45 C46 C61 C62 -85.4(2) . . . . ?
C41 C46 C61 C62 96.2(2) . . . . ?
C45 C46 C61 C66 93.6(2) . . . . ?
C41 C46 C61 C66 -84.8(2) . . . . ?
C66 C61 C62 C63 2.0(3) . . . . ?
C46 C61 C62 C63 -179.08(17) . . . . ?
C66 C61 C62 C67 -179.97(19) . . . . ?
C46 C61 C62 C67 -1.0(3) . . . . ?
C61 C62 C63 C64 -1.0(3) . . . . ?
C67 C62 C63 C64 -179.1(2) . . . . ?
C62 C63 C64 C65 -0.6(3) . . . . ?
C62 C63 C64 C68 -179.47(19) . . . . ?
C63 C64 C65 C66 1.2(3) . . . . ?
C68 C64 C65 C66 -179.89(18) . . . . ?
C64 C65 C66 C61 -0.3(3) . . . . ?
C64 C65 C66 C69 178.59(18) . . . . ?
C62 C61 C66 C65 -1.3(3) . . . . ?
C46 C61 C66 C65 179.69(16) . . . . ?
C62 C61 C66 C69 179.80(17) . . . . ?
C46 C61 C66 C69 0.8(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11 H11 O21 0.84 2.137(3) 2.918(2) 154.7(6) .

_refine_diff_density_max         0.347
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.047

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_NH210
_database_code_depnum_ccdc_archive 'CCDC 1059827'
_audit_update_record             
;
2015-04-15 deposited with the CCDC.
2015-06-12 downloaded from the CCDC.
;
_audit_creation_method           'manual edited SHELXL-2014/6.cif file'

_chemical_compound_source        'synthetical product'

_chemical_name_systematic        
"1,3-bis(2,2'',4,4'',6,6''-hexamethyl[1,1':3',1''-ter-phenyl]-2'-yl)-1,1,3,3-disiloxanetetrol tetrahydrofuran adduct"
_chemical_name_common            
"1,3-bis(2,2'',4,4'',6,6''-hexamethyl[1,1':3',1''-ter-phenyl]-2'-yl)-1,1,3,3-disiloxanetetrol tetrahydrofuran adduct"
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H54 O5 Si2, C4 H8 O'
_chemical_formula_sum            'C52 H62 O6 Si2'
_chemical_formula_weight         839.19

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                   10.6900(4)
_cell_length_b                   10.9103(4)
_cell_length_c                   21.4916(7)
_cell_angle_alpha                91.6194(15)
_cell_angle_beta                 101.2382(15)
_cell_angle_gamma                113.3622(13)
_cell_volume                     2241.41(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9874
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      30.86

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_F_000             900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.36
_exptl_absorpt_coefficient_mu    0.130
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34198
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13054
_reflns_number_gt                10988
_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    'modified ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 
 The non-hydrogen atoms were refined with anisotropic displacement parameters
 without any constraints.
 
 The H atoms of the OH groups could be localized in a difference Fourier map
 and were refined with individual isotropic displacement parameters. Only the
 O-H bond lengths were fixed to 0.84 Å (DFIX of SHELXL), no angular or
 conformational constraints were applied.
 
 The H atoms of the phenyl rings were put at the external bisectors of the
 C-C-C angles at C-H distances of 0.95 Å and common isotropic displacement
 parameters were refined for the H atoms of the same phenyl group
 (AFIX 43 of SHELXL).
 
 The H atoms of the methyl groups were refined with common isotropic
 displacement parameters for the H atoms of the same group and idealized
 geometries with tetrahedral angles, enabling rotation around the C-C bond,
 and C-H distances of 0.98 Å (AFIX 137 of SHELXL).
 
 The H atoms of the CH₂ groups were refined with common isotropic
 displacement parameters for the H atoms of the same group and idealized
 geometry with approximately tetrahedral angles and C-H distances of 0.99 Å
 (AFIX 23 of SHELXL).
;

# start Validation Reply Form
_vrf_PLAT172_NH210               
;
PROBLEM: The CIF-Embedded .res File Contains DFIX Records ...... 1 Report
RESPONSE: 
 The H atoms of the OH groups could be localized in a difference Fourier map
 and were refined with individual isotropic displacement parameters. Only the
 O-H bond lengths were fixed to 0.84A (DFIX of SHELXL), no angular or
 conformational constraints were applied.
;
# end Validation Reply Form

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0521P)²+0.9867P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13054
_refine_ls_number_parameters     591
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.1073
_refine_ls_wR_factor_gt          0.1010
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
O1 O 0.52902(8) 0.75046(8) 0.72573(4) 0.01530(15) Uani 1 1 d . . . . .
Si1 Si 0.61806(3) 0.74395(3) 0.79559(2) 0.01270(7) Uani 1 1 d . . . . .
O11 O 0.71652(9) 0.66742(8) 0.78836(5) 0.02320(18) Uani 1 1 d D . . . .
H11 H 0.673(2) 0.5863(3) 0.7729(5) 0.067(7) Uiso 1 1 d D . . . .
O12 O 0.49586(10) 0.65768(9) 0.83203(4) 0.0294(2) Uani 1 1 d D . . . .
H12 H 0.5088(19) 0.671(2) 0.87190(11) 0.080(8) Uiso 1 1 d D . . . .
Si2 Si 0.36869(3) 0.72924(3) 0.69546(2) 0.01124(6) Uani 1 1 d . . . . .
O21 O 0.30147(9) 0.77165(8) 0.74942(4) 0.01907(16) Uani 1 1 d D . . . .
H21 H 0.2780(16) 0.7160(4) 0.77574(19) 0.095(10) Uiso 1 1 d D . . . .
O22 O 0.36887(9) 0.83905(8) 0.64535(4) 0.01925(16) Uani 1 1 d D . . . .
H22 H 0.3982(5) 0.8237(8) 0.61378(16) 0.083(9) Uiso 1 1 d D . . . .
C11 C 0.72839(10) 0.91854(10) 0.83810(5) 0.01195(18) Uani 1 1 d . . . . .
C12 C 0.82627(11) 1.01456(10) 0.80883(5) 0.01284(18) Uani 1 1 d . . . . .
C13 C 0.89341(11) 1.14948(11) 0.83524(5) 0.0162(2) Uani 1 1 d . . . . .
H13 H 0.9556 1.2134 0.8141 0.027(2) Uiso 1 1 calc R U . . .
C14 C 0.87024(12) 1.19096(11) 0.89195(6) 0.0185(2) Uani 1 1 d . . . . .
H14 H 0.9142 1.2831 0.9090 0.027(2) Uiso 1 1 calc R U . . .
C15 C 0.78251(12) 1.09691(11) 0.92346(5) 0.0176(2) Uani 1 1 d . . . . .
H15 H 0.7705 1.1244 0.9634 0.027(2) Uiso 1 1 calc R U . . .
C16 C 0.71108(11) 0.96179(11) 0.89739(5) 0.01340(19) Uani 1 1 d . . . . .
C21 C 0.87341(11) 0.97782(10) 0.75247(5) 0.01361(19) Uani 1 1 d . . . . .
C22 C 0.82287(11) 0.99931(10) 0.69039(5) 0.01422(19) Uani 1 1 d . . . . .
C23 C 0.87771(12) 0.97091(11) 0.64052(5) 0.0162(2) Uani 1 1 d . . . . .
H23 H 0.8435 0.9859 0.5985 0.021(3) Uiso 1 1 calc R U . . .
C24 C 0.98052(12) 0.92153(11) 0.65055(6) 0.0178(2) Uani 1 1 d . . . . .
C25 C 1.03282(12) 0.90443(12) 0.71291(6) 0.0188(2) Uani 1 1 d . . . . .
H25 H 1.1050 0.8731 0.7208 0.021(3) Uiso 1 1 calc R U . . .
C26 C 0.98142(11) 0.93238(11) 0.76390(5) 0.0164(2) Uani 1 1 d . . . . .
C27 C 0.71466(13) 1.05663(12) 0.67637(6) 0.0203(2) Uani 1 1 d . . . . .
H271 H 0.7613 1.1550 0.6813 0.043(3) Uiso 1 1 calc R U . . .
H272 H 0.6526 1.0281 0.7062 0.043(3) Uiso 1 1 calc R U . . .
H273 H 0.6597 1.0241 0.6325 0.043(3) Uiso 1 1 calc R U . . .
C28 C 1.03304(14) 0.88496(13) 0.59556(6) 0.0245(2) Uani 1 1 d . . . . .
H281 H 0.9788 0.7894 0.5799 0.044(3) Uiso 1 1 calc R U . . .
H282 H 1.1320 0.9024 0.6101 0.044(3) Uiso 1 1 calc R U . . .
H283 H 1.0224 0.9393 0.5610 0.044(3) Uiso 1 1 calc R U . . .
C29 C 1.04442(13) 0.91654(13) 0.83070(6) 0.0233(2) Uani 1 1 d . . . . .
H291 H 1.1155 0.8817 0.8292 0.037(3) Uiso 1 1 calc R U . . .
H292 H 0.9709 0.8536 0.8494 0.037(3) Uiso 1 1 calc R U . . .
H293 H 1.0878 1.0041 0.8569 0.037(3) Uiso 1 1 calc R U . . .
C31 C 0.62380(11) 0.86855(11) 0.93728(5) 0.01467(19) Uani 1 1 d . . . . .
C32 C 0.48905(12) 0.86000(11) 0.93782(5) 0.0168(2) Uani 1 1 d . . . . .
C33 C 0.41020(12) 0.76945(12) 0.97424(6) 0.0198(2) Uani 1 1 d . . . . .
H33 H 0.3181 0.7615 0.9734 0.028(3) Uiso 1 1 calc R U . . .
C34 C 0.46101(13) 0.69030(12) 1.01179(5) 0.0208(2) Uani 1 1 d . . . . .
C35 C 0.59597(13) 0.70361(12) 1.01228(6) 0.0216(2) Uani 1 1 d . . . . .
H35 H 0.6333 0.6518 1.0383 0.028(3) Uiso 1 1 calc R U . . .
C36 C 0.67847(12) 0.79090(12) 0.97559(5) 0.0177(2) Uani 1 1 d . . . . .
C37 C 0.42877(13) 0.94507(13) 0.89958(6) 0.0223(2) Uani 1 1 d . . . . .
H371 H 0.3349 0.9254 0.9063 0.047(3) Uiso 1 1 calc R U . . .
H372 H 0.4231 0.9249 0.8541 0.047(3) Uiso 1 1 calc R U . . .
H373 H 0.4890 1.0403 0.9134 0.047(3) Uiso 1 1 calc R U . . .
C38 C 0.37126(16) 0.59484(14) 1.05066(7) 0.0304(3) Uani 1 1 d . . . . .
H381 H 0.3005 0.5155 1.0225 0.054(3) Uiso 1 1 calc R U . . .
H382 H 0.3249 0.6399 1.0718 0.054(3) Uiso 1 1 calc R U . . .
H383 H 0.4300 0.5671 1.0830 0.054(3) Uiso 1 1 calc R U . . .
C39 C 0.82354(13) 0.79955(14) 0.97703(7) 0.0267(3) Uani 1 1 d . . . . .
H391 H 0.8525 0.7573 1.0134 0.051(3) Uiso 1 1 calc R U . . .
H392 H 0.8891 0.8941 0.9813 0.051(3) Uiso 1 1 calc R U . . .
H393 H 0.8232 0.7529 0.9373 0.051(3) Uiso 1 1 calc R U . . .
C41 C 0.26587(10) 0.55122(10) 0.65486(5) 0.01110(17) Uani 1 1 d . . . . .
C42 C 0.16916(10) 0.44850(10) 0.68185(5) 0.01195(18) Uani 1 1 d . . . . .
C43 C 0.10398(11) 0.31627(11) 0.65154(5) 0.0156(2) Uani 1 1 d . . . . .
H43 H 0.0413 0.2481 0.6707 0.024(2) Uiso 1 1 calc R U . . .
C44 C 0.12980(12) 0.28367(11) 0.59384(5) 0.0181(2) Uani 1 1 d . . . . .
H44 H 0.0861 0.1935 0.5740 0.024(2) Uiso 1 1 calc R U . . .
C45 C 0.21977(12) 0.38364(11) 0.56545(5) 0.0170(2) Uani 1 1 d . . . . .
H45 H 0.2354 0.3619 0.5254 0.024(2) Uiso 1 1 calc R U . . .
C46 C 0.28790(11) 0.51622(10) 0.59509(5) 0.01263(18) Uani 1 1 d . . . . .
C51 C 0.12688(10) 0.47615(10) 0.74152(5) 0.01208(18) Uani 1 1 d . . . . .
C52 C 0.02711(11) 0.53152(11) 0.73772(5) 0.01467(19) Uani 1 1 d . . . . .
C53 C -0.00558(12) 0.56552(11) 0.79355(5) 0.0176(2) Uani 1 1 d . . . . .
H53 H -0.0717 0.6042 0.7910 0.025(3) Uiso 1 1 calc R U . . .
C54 C 0.05664(12) 0.54407(11) 0.85319(5) 0.0172(2) Uani 1 1 d . . . . .
C55 C 0.14893(12) 0.48231(11) 0.85559(5) 0.0165(2) Uani 1 1 d . . . . .
H55 H 0.1897 0.4647 0.8958 0.025(3) Uiso 1 1 calc R U . . .
C56 C 0.18332(11) 0.44547(10) 0.80047(5) 0.01408(19) Uani 1 1 d . . . . .
C57 C -0.04431(13) 0.55425(14) 0.67426(6) 0.0226(2) Uani 1 1 d . . . . .
H571 H -0.1090 0.5940 0.6810 0.040(3) Uiso 1 1 calc R U . . .
H572 H -0.0964 0.4682 0.6471 0.040(3) Uiso 1 1 calc R U . . .
H573 H 0.0260 0.6154 0.6534 0.040(3) Uiso 1 1 calc R U . . .
C58 C 0.02123(14) 0.58489(13) 0.91298(6) 0.0245(3) Uani 1 1 d . . . . .
H581 H 0.0630 0.5513 0.9496 0.049(3) Uiso 1 1 calc R U . . .
H582 H -0.0805 0.5466 0.9078 0.049(3) Uiso 1 1 calc R U . . .
H583 H 0.0583 0.6831 0.9203 0.049(3) Uiso 1 1 calc R U . . .
C59 C 0.27448(13) 0.36854(12) 0.80462(6) 0.0198(2) Uani 1 1 d . . . . .
H591 H 0.3189 0.3719 0.8494 0.041(3) Uiso 1 1 calc R U . . .
H592 H 0.3468 0.4091 0.7805 0.041(3) Uiso 1 1 calc R U . . .
H593 H 0.2170 0.2748 0.7867 0.041(3) Uiso 1 1 calc R U . . .
C61 C 0.37950(11) 0.61781(10) 0.55932(5) 0.01302(18) Uani 1 1 d . . . . .
C62 C 0.31923(11) 0.68149(12) 0.51415(5) 0.0163(2) Uani 1 1 d . . . . .
C63 C 0.40392(12) 0.77625(12) 0.48099(5) 0.0189(2) Uani 1 1 d . . . . .
H63 H 0.3630 0.8193 0.4508 0.026(3) Uiso 1 1 calc R U . . .
C64 C 0.54677(12) 0.80939(11) 0.49092(5) 0.0170(2) Uani 1 1 d . . . . .
C65 C 0.60310(11) 0.74242(11) 0.53428(5) 0.0155(2) Uani 1 1 d . . . . .
H65 H 0.7000 0.7625 0.5409 0.026(3) Uiso 1 1 calc R U . . .
C66 C 0.52253(11) 0.64687(11) 0.56848(5) 0.01409(19) Uani 1 1 d . . . . .
C67 C 0.16512(13) 0.64949(15) 0.50157(6) 0.0252(3) Uani 1 1 d . . . . .
H671 H 0.1441 0.7095 0.4722 0.043(3) Uiso 1 1 calc R U . . .
H672 H 0.1396 0.6623 0.5419 0.043(3) Uiso 1 1 calc R U . . .
H673 H 0.1114 0.5560 0.4824 0.043(3) Uiso 1 1 calc R U . . .
C68 C 0.63859(14) 0.91397(13) 0.45607(6) 0.0247(2) Uani 1 1 d . . . . .
H681 H 0.5802 0.9409 0.4232 0.047(3) Uiso 1 1 calc R U . . .
H682 H 0.6924 0.8764 0.4359 0.047(3) Uiso 1 1 calc R U . . .
H683 H 0.7029 0.9926 0.4864 0.047(3) Uiso 1 1 calc R U . . .
C69 C 0.59165(13) 0.57690(13) 0.61303(6) 0.0222(2) Uani 1 1 d . . . . .
H691 H 0.5885 0.4971 0.5894 0.051(3) Uiso 1 1 calc R U . . .
H692 H 0.5423 0.5497 0.6476 0.051(3) Uiso 1 1 calc R U . . .
H693 H 0.6892 0.6382 0.6311 0.051(3) Uiso 1 1 calc R U . . .
O71 O 0.59140(10) 0.39413(9) 0.74554(5) 0.02523(19) Uani 1 1 d . . . . .
C72 C 0.65829(14) 0.32130(12) 0.78243(6) 0.0234(2) Uani 1 1 d . . . . .
H721 H 0.7110 0.3720 0.8249 0.029(3) Uiso 1 1 calc R U . . .
H722 H 0.7235 0.3036 0.7603 0.029(3) Uiso 1 1 calc R U . . .
C73 C 0.53962(15) 0.19066(13) 0.78892(6) 0.0270(3) Uani 1 1 d . . . . .
H731 H 0.5009 0.2007 0.8261 0.032(3) Uiso 1 1 calc R U . . .
H732 H 0.5713 0.1169 0.7937 0.032(3) Uiso 1 1 calc R U . . .
C74 C 0.43101(14) 0.16406(12) 0.72586(7) 0.0258(3) Uani 1 1 d . . . . .
H741 H 0.4265 0.0884 0.6977 0.017(2) Uiso 1 1 calc R U . . .
H742 H 0.3370 0.1432 0.7339 0.017(2) Uiso 1 1 calc R U . . .
C75 C 0.48447(15) 0.29605(13) 0.69613(7) 0.0276(3) Uani 1 1 d . . . . .
H751 H 0.5235 0.2850 0.6593 0.034(3) Uiso 1 1 calc R U . . .
H752 H 0.4075 0.3244 0.6813 0.034(3) Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 Si2 1.6298(8) . yes
O1 Si1 1.6333(8) . yes
Si1 O11 1.6070(9) . yes
Si1 O12 1.6344(10) . yes
Si1 C11 1.8852(11) . yes
O11 H11 0.84 . ?
O12 H12 0.84 . ?
Si2 O21 1.6228(9) . yes
Si2 O22 1.6331(9) . yes
Si2 C41 1.8918(10) . yes
O21 H21 0.84 . ?
O22 H22 0.84 . ?
C11 C16 1.4170(14) . ?
C11 C12 1.4187(14) . ?
C12 C13 1.4001(14) . ?
C12 C21 1.5007(14) . ?
C13 C14 1.3881(16) . ?
C13 H13 0.95 . ?
C14 C15 1.3837(16) . ?
C14 H14 0.95 . ?
C15 C16 1.4014(15) . ?
C15 H15 0.95 . ?
C16 C31 1.4996(15) . ?
C21 C22 1.4015(15) . ?
C21 C26 1.4105(15) . ?
C22 C23 1.3996(15) . ?
C22 C27 1.5062(15) . ?
C23 C24 1.3887(16) . ?
C23 H23 0.95 . ?
C24 C25 1.3958(16) . ?
C24 C28 1.5101(16) . ?
C25 C26 1.3945(16) . ?
C25 H25 0.95 . ?
C26 C29 1.5081(16) . ?
C27 H271 0.98 . ?
C27 H272 0.98 . ?
C27 H273 0.98 . ?
C28 H281 0.98 . ?
C28 H282 0.98 . ?
C28 H283 0.98 . ?
C29 H291 0.98 . ?
C29 H292 0.98 . ?
C29 H293 0.98 . ?
C31 C36 1.4076(15) . ?
C31 C32 1.4085(15) . ?
C32 C33 1.3927(16) . ?
C32 C37 1.5043(16) . ?
C33 C34 1.3902(17) . ?
C33 H33 0.95 . ?
C34 C35 1.3894(18) . ?
C34 C38 1.5074(17) . ?
C35 C36 1.3979(16) . ?
C35 H35 0.95 . ?
C36 C39 1.5100(17) . ?
C37 H371 0.98 . ?
C37 H372 0.98 . ?
C37 H373 0.98 . ?
C38 H381 0.98 . ?
C38 H382 0.98 . ?
C38 H383 0.98 . ?
C39 H391 0.98 . ?
C39 H392 0.98 . ?
C39 H393 0.98 . ?
C41 C46 1.4187(14) . ?
C41 C42 1.4187(14) . ?
C42 C43 1.4014(14) . ?
C42 C51 1.5008(14) . ?
C43 C44 1.3881(15) . ?
C43 H43 0.95 . ?
C44 C45 1.3861(16) . ?
C44 H44 0.95 . ?
C45 C46 1.4001(14) . ?
C45 H45 0.95 . ?
C46 C61 1.5030(14) . ?
C51 C56 1.4026(14) . ?
C51 C52 1.4102(15) . ?
C52 C53 1.3930(15) . ?
C52 C57 1.5061(15) . ?
C53 C54 1.3957(16) . ?
C53 H53 0.95 . ?
C54 C55 1.3927(16) . ?
C54 C58 1.5113(15) . ?
C55 C56 1.3999(15) . ?
C55 H55 0.95 . ?
C56 C59 1.5102(16) . ?
C57 H571 0.98 . ?
C57 H572 0.98 . ?
C57 H573 0.98 . ?
C58 H581 0.98 . ?
C58 H582 0.98 . ?
C58 H583 0.98 . ?
C59 H591 0.98 . ?
C59 H592 0.98 . ?
C59 H593 0.98 . ?
C61 C66 1.4043(14) . ?
C61 C62 1.4104(15) . ?
C62 C63 1.3954(15) . ?
C62 C67 1.5079(16) . ?
C63 C64 1.3925(16) . ?
C63 H63 0.95 . ?
C64 C65 1.3905(16) . ?
C64 C68 1.5076(16) . ?
C65 C66 1.3952(15) . ?
C65 H65 0.95 . ?
C66 C69 1.5028(15) . ?
C67 H671 0.98 . ?
C67 H672 0.98 . ?
C67 H673 0.98 . ?
C68 H681 0.98 . ?
C68 H682 0.98 . ?
C68 H683 0.98 . ?
C69 H691 0.98 . ?
C69 H692 0.98 . ?
C69 H693 0.98 . ?
O71 C72 1.4271(15) . ?
O71 C75 1.4394(15) . ?
C72 C73 1.5187(18) . ?
C72 H721 0.99 . ?
C72 H722 0.99 . ?
C73 C74 1.5381(19) . ?
C73 H731 0.99 . ?
C73 H732 0.99 . ?
C74 C75 1.5331(18) . ?
C74 H741 0.99 . ?
C74 H742 0.99 . ?
C75 H751 0.99 . ?
C75 H752 0.99 . ?

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
Si2 O1 Si1 136.22(5) . . yes
O11 Si1 O1 110.72(5) . . yes
O11 Si1 O12 110.88(6) . . yes
O1 Si1 O12 102.90(5) . . yes
O11 Si1 C11 109.62(5) . . yes
O1 Si1 C11 110.53(4) . . yes
O12 Si1 C11 112.04(5) . . yes
Si1 O11 H11 114.6(15) . . ?
Si1 O12 H12 120.5(14) . . ?
O21 Si2 O1 110.60(4) . . yes
O21 Si2 O22 101.56(5) . . yes
O1 Si2 O22 109.53(4) . . yes
O21 Si2 C41 114.46(4) . . yes
O1 Si2 C41 109.09(4) . . yes
O22 Si2 C41 111.37(4) . . yes
Si2 O21 H21 115.0(9) . . ?
Si2 O22 H22 109.8(6) . . ?
C16 C11 C12 117.61(9) . . ?
C16 C11 Si1 122.19(8) . . ?
C12 C11 Si1 120.06(8) . . ?
C13 C12 C11 120.52(10) . . ?
C13 C12 C21 116.13(9) . . ?
C11 C12 C21 123.13(9) . . ?
C14 C13 C12 120.79(10) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 119.41(10) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 121.07(10) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 120.36(10) . . ?
C15 C16 C31 116.07(9) . . ?
C11 C16 C31 123.50(9) . . ?
C22 C21 C26 119.56(10) . . ?
C22 C21 C12 121.96(9) . . ?
C26 C21 C12 118.19(9) . . ?
C23 C22 C21 119.13(10) . . ?
C23 C22 C27 119.17(10) . . ?
C21 C22 C27 121.67(10) . . ?
C24 C23 C22 122.04(10) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C25 118.19(10) . . ?
C23 C24 C28 121.16(11) . . ?
C25 C24 C28 120.65(11) . . ?
C26 C25 C24 121.42(11) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C21 119.59(10) . . ?
C25 C26 C29 119.47(10) . . ?
C21 C26 C29 120.93(10) . . ?
C22 C27 H271 109.5 . . ?
C22 C27 H272 109.5 . . ?
H271 C27 H272 109.5 . . ?
C22 C27 H273 109.5 . . ?
H271 C27 H273 109.5 . . ?
H272 C27 H273 109.5 . . ?
C24 C28 H281 109.5 . . ?
C24 C28 H282 109.5 . . ?
H281 C28 H282 109.5 . . ?
C24 C28 H283 109.5 . . ?
H281 C28 H283 109.5 . . ?
H282 C28 H283 109.5 . . ?
C26 C29 H291 109.5 . . ?
C26 C29 H292 109.5 . . ?
H291 C29 H292 109.5 . . ?
C26 C29 H293 109.5 . . ?
H291 C29 H293 109.5 . . ?
H292 C29 H293 109.5 . . ?
C36 C31 C32 119.74(10) . . ?
C36 C31 C16 119.54(10) . . ?
C32 C31 C16 120.71(10) . . ?
C33 C32 C31 118.76(11) . . ?
C33 C32 C37 119.74(11) . . ?
C31 C32 C37 121.49(10) . . ?
C34 C33 C32 122.58(11) . . ?
C34 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
C35 C34 C33 117.72(11) . . ?
C35 C34 C38 122.06(12) . . ?
C33 C34 C38 120.22(12) . . ?
C34 C35 C36 122.01(11) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C31 119.13(11) . . ?
C35 C36 C39 119.79(11) . . ?
C31 C36 C39 121.08(10) . . ?
C32 C37 H371 109.5 . . ?
C32 C37 H372 109.5 . . ?
H371 C37 H372 109.5 . . ?
C32 C37 H373 109.5 . . ?
H371 C37 H373 109.5 . . ?
H372 C37 H373 109.5 . . ?
C34 C38 H381 109.5 . . ?
C34 C38 H382 109.5 . . ?
H381 C38 H382 109.5 . . ?
C34 C38 H383 109.5 . . ?
H381 C38 H383 109.5 . . ?
H382 C38 H383 109.5 . . ?
C36 C39 H391 109.5 . . ?
C36 C39 H392 109.5 . . ?
H391 C39 H392 109.5 . . ?
C36 C39 H393 109.5 . . ?
H391 C39 H393 109.5 . . ?
H392 C39 H393 109.5 . . ?
C46 C41 C42 117.60(9) . . ?
C46 C41 Si2 119.06(7) . . ?
C42 C41 Si2 123.33(7) . . ?
C43 C42 C41 120.49(9) . . ?
C43 C42 C51 117.04(9) . . ?
C41 C42 C51 122.40(9) . . ?
C44 C43 C42 120.85(10) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C45 C44 C43 119.51(10) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.86(10) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C41 120.61(10) . . ?
C45 C46 C61 116.65(9) . . ?
C41 C46 C61 122.70(9) . . ?
C56 C51 C52 119.86(10) . . ?
C56 C51 C42 120.90(9) . . ?
C52 C51 C42 119.23(9) . . ?
C53 C52 C51 119.37(10) . . ?
C53 C52 C57 119.70(10) . . ?
C51 C52 C57 120.93(10) . . ?
C52 C53 C54 121.46(10) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 H53 119.3 . . ?
C55 C54 C53 118.28(10) . . ?
C55 C54 C58 121.58(11) . . ?
C53 C54 C58 120.13(11) . . ?
C54 C55 C56 121.90(10) . . ?
C54 C55 H55 119.1 . . ?
C56 C55 H55 119.1 . . ?
C55 C56 C51 118.85(10) . . ?
C55 C56 C59 120.06(10) . . ?
C51 C56 C59 121.03(10) . . ?
C52 C57 H571 109.5 . . ?
C52 C57 H572 109.5 . . ?
H571 C57 H572 109.5 . . ?
C52 C57 H573 109.5 . . ?
H571 C57 H573 109.5 . . ?
H572 C57 H573 109.5 . . ?
C54 C58 H581 109.5 . . ?
C54 C58 H582 109.5 . . ?
H581 C58 H582 109.5 . . ?
C54 C58 H583 109.5 . . ?
H581 C58 H583 109.5 . . ?
H582 C58 H583 109.5 . . ?
C56 C59 H591 109.5 . . ?
C56 C59 H592 109.5 . . ?
H591 C59 H592 109.5 . . ?
C56 C59 H593 109.5 . . ?
H591 C59 H593 109.5 . . ?
H592 C59 H593 109.5 . . ?
C66 C61 C62 119.57(10) . . ?
C66 C61 C46 121.23(9) . . ?
C62 C61 C46 119.16(9) . . ?
C63 C62 C61 119.38(10) . . ?
C63 C62 C67 119.60(10) . . ?
C61 C62 C67 121.02(10) . . ?
C64 C63 C62 121.80(10) . . ?
C64 C63 H63 119.1 . . ?
C62 C63 H63 119.1 . . ?
C65 C64 C63 117.80(10) . . ?
C65 C64 C68 120.51(11) . . ?
C63 C64 C68 121.69(11) . . ?
C64 C65 C66 122.41(10) . . ?
C64 C65 H65 118.8 . . ?
C66 C65 H65 118.8 . . ?
C65 C66 C61 118.98(10) . . ?
C65 C66 C69 118.70(10) . . ?
C61 C66 C69 122.31(10) . . ?
C62 C67 H671 109.5 . . ?
C62 C67 H672 109.5 . . ?
H671 C67 H672 109.5 . . ?
C62 C67 H673 109.5 . . ?
H671 C67 H673 109.5 . . ?
H672 C67 H673 109.5 . . ?
C64 C68 H681 109.5 . . ?
C64 C68 H682 109.5 . . ?
H681 C68 H682 109.5 . . ?
C64 C68 H683 109.5 . . ?
H681 C68 H683 109.5 . . ?
H682 C68 H683 109.5 . . ?
C66 C69 H691 109.5 . . ?
C66 C69 H692 109.5 . . ?
H691 C69 H692 109.5 . . ?
C66 C69 H693 109.5 . . ?
H691 C69 H693 109.5 . . ?
H692 C69 H693 109.5 . . ?
C72 O71 C75 105.27(9) . . ?
O71 C72 C73 104.76(10) . . ?
O71 C72 H721 110.8 . . ?
C73 C72 H721 110.8 . . ?
O71 C72 H722 110.8 . . ?
C73 C72 H722 110.8 . . ?
H721 C72 H722 108.9 . . ?
C72 C73 C74 103.33(10) . . ?
C72 C73 H731 111.1 . . ?
C74 C73 H731 111.1 . . ?
C72 C73 H732 111.1 . . ?
C74 C73 H732 111.1 . . ?
H731 C73 H732 109.1 . . ?
C75 C74 C73 103.98(10) . . ?
C75 C74 H741 111.0 . . ?
C73 C74 H741 111.0 . . ?
C75 C74 H742 111.0 . . ?
C73 C74 H742 111.0 . . ?
H741 C74 H742 109.0 . . ?
O71 C75 C74 106.33(10) . . ?
O71 C75 H751 110.5 . . ?
C74 C75 H751 110.5 . . ?
O71 C75 H752 110.5 . . ?
C74 C75 H752 110.5 . . ?
H751 C75 H752 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si2 O1 Si1 O11 137.31(7) . . . . ?
Si2 O1 Si1 O12 18.78(9) . . . . ?
Si2 O1 Si1 C11 -101.02(8) . . . . ?
Si1 O1 Si2 O21 30.41(9) . . . . ?
Si1 O1 Si2 O22 141.55(7) . . . . ?
Si1 O1 Si2 C41 -96.33(8) . . . . ?
O11 Si1 C11 C16 -118.73(9) . . . . ?
O1 Si1 C11 C16 118.96(9) . . . . ?
O12 Si1 C11 C16 4.82(10) . . . . ?
O11 Si1 C11 C12 65.61(9) . . . . ?
O1 Si1 C11 C12 -56.70(9) . . . . ?
O12 Si1 C11 C12 -170.84(8) . . . . ?
C16 C11 C12 C13 -5.49(15) . . . . ?
Si1 C11 C12 C13 170.37(8) . . . . ?
C16 C11 C12 C21 169.01(9) . . . . ?
Si1 C11 C12 C21 -15.14(14) . . . . ?
C11 C12 C13 C14 2.79(16) . . . . ?
C21 C12 C13 C14 -172.08(10) . . . . ?
C12 C13 C14 C15 1.70(17) . . . . ?
C13 C14 C15 C16 -3.34(18) . . . . ?
C14 C15 C16 C11 0.49(17) . . . . ?
C14 C15 C16 C31 177.56(10) . . . . ?
C12 C11 C16 C15 3.87(15) . . . . ?
Si1 C11 C16 C15 -171.89(8) . . . . ?
C12 C11 C16 C31 -172.97(10) . . . . ?
Si1 C11 C16 C31 11.27(14) . . . . ?
C13 C12 C21 C22 -82.14(13) . . . . ?
C11 C12 C21 C22 103.14(12) . . . . ?
C13 C12 C21 C26 91.76(12) . . . . ?
C11 C12 C21 C26 -82.96(13) . . . . ?
C26 C21 C22 C23 2.08(15) . . . . ?
C12 C21 C22 C23 175.90(9) . . . . ?
C26 C21 C22 C27 -175.79(10) . . . . ?
C12 C21 C22 C27 -1.97(16) . . . . ?
C21 C22 C23 C24 0.24(16) . . . . ?
C27 C22 C23 C24 178.16(10) . . . . ?
C22 C23 C24 C25 -2.12(16) . . . . ?
C22 C23 C24 C28 176.88(10) . . . . ?
C23 C24 C25 C26 1.71(17) . . . . ?
C28 C24 C25 C26 -177.30(11) . . . . ?
C24 C25 C26 C21 0.56(17) . . . . ?
C24 C25 C26 C29 -178.07(11) . . . . ?
C22 C21 C26 C25 -2.48(16) . . . . ?
C12 C21 C26 C25 -176.53(10) . . . . ?
C22 C21 C26 C29 176.14(10) . . . . ?
C12 C21 C26 C29 2.09(16) . . . . ?
C15 C16 C31 C36 -97.69(12) . . . . ?
C11 C16 C31 C36 79.28(13) . . . . ?
C15 C16 C31 C32 80.98(13) . . . . ?
C11 C16 C31 C32 -102.05(13) . . . . ?
C36 C31 C32 C33 -3.01(16) . . . . ?
C16 C31 C32 C33 178.32(10) . . . . ?
C36 C31 C32 C37 177.62(10) . . . . ?
C16 C31 C32 C37 -1.05(16) . . . . ?
C31 C32 C33 C34 2.18(17) . . . . ?
C37 C32 C33 C34 -178.44(11) . . . . ?
C32 C33 C34 C35 -0.02(17) . . . . ?
C32 C33 C34 C38 179.48(11) . . . . ?
C33 C34 C35 C36 -1.34(18) . . . . ?
C38 C34 C35 C36 179.17(11) . . . . ?
C34 C35 C36 C31 0.48(18) . . . . ?
C34 C35 C36 C39 -178.90(12) . . . . ?
C32 C31 C36 C35 1.73(16) . . . . ?
C16 C31 C36 C35 -179.58(10) . . . . ?
C32 C31 C36 C39 -178.90(11) . . . . ?
C16 C31 C36 C39 -0.21(16) . . . . ?
O21 Si2 C41 C46 160.65(8) . . . . ?
O1 Si2 C41 C46 -74.85(9) . . . . ?
O22 Si2 C41 C46 46.17(9) . . . . ?
O21 Si2 C41 C42 -20.96(10) . . . . ?
O1 Si2 C41 C42 103.55(9) . . . . ?
O22 Si2 C41 C42 -135.44(9) . . . . ?
C46 C41 C42 C43 3.14(15) . . . . ?
Si2 C41 C42 C43 -175.27(8) . . . . ?
C46 C41 C42 C51 -173.98(9) . . . . ?
Si2 C41 C42 C51 7.61(14) . . . . ?
C41 C42 C43 C44 -1.64(16) . . . . ?
C51 C42 C43 C44 175.63(10) . . . . ?
C42 C43 C44 C45 -0.88(17) . . . . ?
C43 C44 C45 C46 1.81(18) . . . . ?
C44 C45 C46 C41 -0.21(17) . . . . ?
C44 C45 C46 C61 -178.03(10) . . . . ?
C42 C41 C46 C45 -2.23(15) . . . . ?
Si2 C41 C46 C45 176.25(8) . . . . ?
C42 C41 C46 C61 175.45(9) . . . . ?
Si2 C41 C46 C61 -6.07(13) . . . . ?
C43 C42 C51 C56 80.68(13) . . . . ?
C41 C42 C51 C56 -102.10(12) . . . . ?
C43 C42 C51 C52 -98.16(12) . . . . ?
C41 C42 C51 C52 79.05(13) . . . . ?
C56 C51 C52 C53 5.33(15) . . . . ?
C42 C51 C52 C53 -175.81(9) . . . . ?
C56 C51 C52 C57 -174.67(10) . . . . ?
C42 C51 C52 C57 4.20(15) . . . . ?
C51 C52 C53 C54 -1.02(16) . . . . ?
C57 C52 C53 C54 178.98(11) . . . . ?
C52 C53 C54 C55 -2.57(16) . . . . ?
C52 C53 C54 C58 178.66(10) . . . . ?
C53 C54 C55 C56 1.92(16) . . . . ?
C58 C54 C55 C56 -179.33(10) . . . . ?
C54 C55 C56 C51 2.32(16) . . . . ?
C54 C55 C56 C59 -174.97(10) . . . . ?
C52 C51 C56 C55 -5.94(15) . . . . ?
C42 C51 C56 C55 175.22(9) . . . . ?
C52 C51 C56 C59 171.33(10) . . . . ?
C42 C51 C56 C59 -7.51(15) . . . . ?
C45 C46 C61 C66 -91.54(12) . . . . ?
C41 C46 C61 C66 90.70(13) . . . . ?
C45 C46 C61 C62 86.27(13) . . . . ?
C41 C46 C61 C62 -91.50(13) . . . . ?
C66 C61 C62 C63 -2.40(16) . . . . ?
C46 C61 C62 C63 179.76(10) . . . . ?
C66 C61 C62 C67 178.07(11) . . . . ?
C46 C61 C62 C67 0.23(16) . . . . ?
C61 C62 C63 C64 0.41(17) . . . . ?
C67 C62 C63 C64 179.94(11) . . . . ?
C62 C63 C64 C65 1.47(17) . . . . ?
C62 C63 C64 C68 -178.66(11) . . . . ?
C63 C64 C65 C66 -1.41(17) . . . . ?
C68 C64 C65 C66 178.72(10) . . . . ?
C64 C65 C66 C61 -0.55(16) . . . . ?
C64 C65 C66 C69 178.39(10) . . . . ?
C62 C61 C66 C65 2.46(15) . . . . ?
C46 C61 C66 C65 -179.74(9) . . . . ?
C62 C61 C66 C69 -176.44(10) . . . . ?
C46 C61 C66 C69 1.36(16) . . . . ?
C75 O71 C72 C73 -41.83(13) . . . . ?
O71 C72 C73 C74 32.50(13) . . . . ?
C72 C73 C74 C75 -11.59(14) . . . . ?
C72 O71 C75 C74 34.03(14) . . . . ?
C73 C74 C75 O71 -12.73(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11 H11 O71 0.84 1.945(2) 2.7800(12) 172.4(16) .

_refine_diff_density_max         0.597
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.052

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_RP160
_database_code_depnum_ccdc_archive 'CCDC 1059828'
_audit_update_record             
;
2015-04-15 deposited with the CCDC.
2015-06-12 downloaded from the CCDC.
;
_audit_creation_method           'manual edited SHELXL-2014/6.cif file'

_chemical_compound_source        'synthetical product'

_chemical_name_systematic        
"1,3-bis(2,2'',4,4'',6,6''-hexamethyl[1,1':3',1''-ter-phenyl]-2'-yl)-1,1,3,3-disiloxanetetrol dimethylformamide adduct"
_chemical_name_common            
"1,3-bis(2,2'',4,4'',6,6''-hexamethyl[1,1':3',1''-ter-phenyl]-2'-yl)-1,1,3,3-disiloxanetetrol dimethylformamide adduct"
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H54 O5 Si2, C3 H7 N O'
_chemical_formula_sum            'C51 H61 N O6 Si2'
_chemical_formula_weight         840.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   11.0238(6)
_cell_length_b                   11.3839(6)
_cell_length_c                   11.6765(6)
_cell_angle_alpha                61.913(2)
_cell_angle_beta                 66.372(2)
_cell_angle_gamma                65.614(2)
_cell_volume                     1137.92(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7168
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      28.39

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             450
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.128
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14622
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_point_group_measured_fraction_full 0.848
_reflns_number_total             8431
_reflns_number_gt                7511
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.710
_reflns_Friedel_fraction_max     0.704
_reflns_Friedel_fraction_full    0.704

_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    'modified ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 
 The non-hydrogen atoms were refined with anisotropic displacement parameters
 without any constraints.
 
 The H atoms of OH groups could be localized in a difference Fourier map
 and were refined with a common isotropic displacement parameter. The O-H
 distances were fixed to a bond length of 0.84 Å (DFIX of SHELXL) but no
 further constraints were applied to these H atoms.
 
 The H atoms of the phenyl rings were put at the external bisectors of the
 C-C-C angles at C-H distances of 0.95 Å and common isotropic displacement
 parameters were refined for the H atoms of the same ring
 (AFIX 43 of SHELXL-97).
 
 The H atoms of the methyl groups were refined with common isotropic
 displacement parameters for the H atoms of the same group and idealized
 geometries with tetrahedral angles, enabling rotation around the C-C bond,
 and C-H distances of 0.98 Å (AFIX 137 of SHELXL-97).
;

# start Validation Reply Form
_vrf_PLAT111_RP160               
;
PROBLEM: ADDSYM Detects (Pseudo) Centre of Symmetry ...... 83 %Fit
RESPONSE: 
 The symmetry is broken by the not disordered dimethylformamide molecule
 which is co-ordinated to one OH group.
;
_vrf_PLAT172_RP160               
;
PROBLEM: The CIF-Embedded .res File Contains DFIX Records ...... 1 Report
RESPONSE: 
 The H atoms of OH groups could be localized in a difference Fourier map
 and were refined with a common isotropic displacement parameter. The O-H
 distances were fixed to a bond length of 0.84A (DFIX of SHELXL) but no
 further constraints were applied to these H atoms.
;
# end Validation Reply Form

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0652P)²+0.5979P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
#_refine_ls_abs_structure_details
#;
# Flack x determined using 2965 quotients [(I+)-(I-)]/[(I+)+(I-)]
# (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
#;
#_refine_ls_abs_structure_Flack    0.49(4)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         8431
_refine_ls_number_parameters     589
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1237
_refine_ls_wR_factor_gt          0.1168
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_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
Si2 Si 0.78793(10) 0.77272(10) 0.61683(10) 0.0213(2) Uani 1 1 d . . . . .
Si1 Si 0.51205(9) 0.72728(9) 0.78355(10) 0.0186(2) Uani 1 1 d . . . . .
O1 O 0.6748(3) 0.7081(3) 0.7531(3) 0.0237(5) Uani 1 1 d . . . . .
O11 O 0.4716(3) 0.5853(3) 0.8601(3) 0.0386(7) Uani 1 1 d D . . . .
H11 H 0.492(6) 0.543(4) 0.809(3) 0.078(11) Uiso 1 1 d D U . . .
O12 O 0.4949(3) 0.8054(3) 0.6289(3) 0.0366(7) Uani 1 1 d D . . . .
H12 H 0.428(3) 0.800(5) 0.616(5) 0.078(11) Uiso 1 1 d D U . . .
O21 O 0.7218(3) 0.9311(3) 0.5315(3) 0.0373(7) Uani 1 1 d D . . . .
H21 H 0.656(3) 0.933(5) 0.510(4) 0.078(11) Uiso 1 1 d D U . . .
O22 O 0.8978(3) 0.7898(3) 0.6645(3) 0.0363(7) Uani 1 1 d D . . . .
H22 H 0.939(5) 0.718(4) 0.718(4) 0.078(11) Uiso 1 1 d D U . . .
C11 C 0.4053(3) 0.8408(4) 0.8856(4) 0.0173(7) Uani 1 1 d . . . . .
C12 C 0.4304(4) 0.8101(4) 1.0072(4) 0.0220(8) Uani 1 1 d . . . . .
C13 C 0.3615(4) 0.9035(5) 1.0734(4) 0.0282(9) Uani 1 1 d . . . . .
H13 H 0.3802 0.8826 1.1546 0.037(7) Uiso 1 1 calc R U . . .
C14 C 0.2666(4) 1.0257(4) 1.0229(5) 0.0307(9) Uani 1 1 d . . . . .
H14 H 0.2235 1.0903 1.0669 0.037(7) Uiso 1 1 calc R U . . .
C15 C 0.2346(4) 1.0540(4) 0.9089(4) 0.0269(9) Uani 1 1 d . . . . .
H15 H 0.1665 1.1366 0.8763 0.037(7) Uiso 1 1 calc R U . . .
C16 C 0.3012(4) 0.9623(4) 0.8402(4) 0.0217(8) Uani 1 1 d . . . . .
C21 C 0.5241(4) 0.6755(4) 1.0759(4) 0.0227(8) Uani 1 1 d . . . . .
C22 C 0.6582(4) 0.6645(4) 1.0671(4) 0.0266(9) Uani 1 1 d . . . . .
C23 C 0.7362(4) 0.5396(5) 1.1404(4) 0.0311(10) Uani 1 1 d . . . . .
H23 H 0.8280 0.5323 1.1327 0.047(11) Uiso 1 1 calc R U . . .
C24 C 0.6864(5) 0.4259(5) 1.2238(5) 0.0343(10) Uani 1 1 d . . . . .
C25 C 0.5531(5) 0.4383(5) 1.2313(4) 0.0339(10) Uani 1 1 d . . . . .
H25 H 0.5168 0.3611 1.2878 0.047(11) Uiso 1 1 calc R U . . .
C26 C 0.4706(4) 0.5609(4) 1.1586(4) 0.0278(9) Uani 1 1 d . . . . .
C27 C 0.7165(4) 0.7873(5) 0.9847(5) 0.0337(10) Uani 1 1 d . . . . .
H271 H 0.6931 0.8353 0.8981 0.063(10) Uiso 1 1 calc R U . . .
H272 H 0.8169 0.7555 0.9696 0.063(10) Uiso 1 1 calc R U . . .
H273 H 0.6774 0.8511 1.0329 0.063(10) Uiso 1 1 calc R U . . .
C28 C 0.7714(6) 0.2924(6) 1.3082(6) 0.0525(14) Uani 1 1 d . . . . .
H281 H 0.7768 0.2145 1.2898 0.119(18) Uiso 1 1 calc R U . . .
H282 H 0.7276 0.2771 1.4036 0.119(18) Uiso 1 1 calc R U . . .
H283 H 0.8644 0.2997 1.2856 0.119(18) Uiso 1 1 calc R U . . .
C29 C 0.3269(4) 0.5671(5) 1.1728(4) 0.0325(10) Uani 1 1 d . . . . .
H291 H 0.3221 0.5690 1.0899 0.057(10) Uiso 1 1 calc R U . . .
H292 H 0.2623 0.6510 1.1895 0.057(10) Uiso 1 1 calc R U . . .
H293 H 0.3023 0.4853 1.2482 0.057(10) Uiso 1 1 calc R U . . .
C31 C 0.2508(4) 0.9924(4) 0.7246(4) 0.0240(8) Uani 1 1 d . . . . .
C32 C 0.2922(5) 1.0905(4) 0.5984(5) 0.0334(10) Uani 1 1 d . . . . .
C33 C 0.2530(5) 1.1064(5) 0.4904(5) 0.0380(11) Uani 1 1 d . . . . .
H33 H 0.2813 1.1722 0.4042 0.041(9) Uiso 1 1 calc R U . . .
C34 C 0.1748(5) 1.0298(5) 0.5053(5) 0.0378(11) Uani 1 1 d . . . . .
C35 C 0.1328(4) 0.9370(4) 0.6308(5) 0.0346(10) Uani 1 1 d . . . . .
H35 H 0.0778 0.8844 0.6424 0.041(9) Uiso 1 1 calc R U . . .
C36 C 0.1679(4) 0.9171(4) 0.7422(4) 0.0260(8) Uani 1 1 d . . . . .
C37 C 0.3779(5) 1.1756(5) 0.5774(5) 0.0448(12) Uani 1 1 d . . . . .
H371 H 0.3320 1.2239 0.6409 0.057(9) Uiso 1 1 calc R U . . .
H372 H 0.3894 1.2438 0.4854 0.057(9) Uiso 1 1 calc R U . . .
H373 H 0.4685 1.1150 0.5923 0.057(9) Uiso 1 1 calc R U . . .
C38 C 0.1357(6) 1.0466(6) 0.3866(5) 0.0500(14) Uani 1 1 d . . . . .
H381 H 0.1514 1.1324 0.3121 0.066(10) Uiso 1 1 calc R U . . .
H382 H 0.0381 1.0507 0.4129 0.066(10) Uiso 1 1 calc R U . . .
H383 H 0.1922 0.9675 0.3583 0.066(10) Uiso 1 1 calc R U . . .
C39 C 0.1146(4) 0.8151(5) 0.8789(5) 0.0346(9) Uani 1 1 d . . . . .
H391 H 0.1914 0.7344 0.9061 0.046(8) Uiso 1 1 calc R U . . .
H392 H 0.0461 0.7852 0.8737 0.046(8) Uiso 1 1 calc R U . . .
H393 H 0.0720 0.8600 0.9450 0.046(8) Uiso 1 1 calc R U . . .
C41 C 0.8731(4) 0.6520(4) 0.5212(4) 0.0206(8) Uani 1 1 d . . . . .
C42 C 0.8450(4) 0.6787(4) 0.4024(4) 0.0227(8) Uani 1 1 d . . . . .
C43 C 0.9047(4) 0.5792(5) 0.3440(5) 0.0331(10) Uani 1 1 d . . . . .
H43 H 0.8860 0.5997 0.2629 0.050(8) Uiso 1 1 calc R U . . .
C44 C 0.9902(5) 0.4519(5) 0.4006(5) 0.0351(10) Uani 1 1 d . . . . .
H44 H 1.0263 0.3836 0.3617 0.050(8) Uiso 1 1 calc R U . . .
C45 C 1.0229(4) 0.4248(4) 0.5144(5) 0.0315(9) Uani 1 1 d . . . . .
H45 H 1.0843 0.3383 0.5521 0.050(8) Uiso 1 1 calc R U . . .
C46 C 0.9674(4) 0.5220(4) 0.5748(4) 0.0213(8) Uani 1 1 d . . . . .
C51 C 0.7588(4) 0.8157(4) 0.3269(4) 0.0261(8) Uani 1 1 d . . . . .
C52 C 0.8144(5) 0.9288(5) 0.2482(5) 0.0328(10) Uani 1 1 d . . . . .
C53 C 0.7348(5) 1.0550(5) 0.1776(5) 0.0404(11) Uani 1 1 d . . . . .
H53 H 0.7730 1.1314 0.1254 0.055(12) Uiso 1 1 calc R U . . .
C54 C 0.6019(5) 1.0726(5) 0.1811(5) 0.0374(11) Uani 1 1 d . . . . .
C55 C 0.5488(5) 0.9613(5) 0.2563(4) 0.0317(10) Uani 1 1 d . . . . .
H55 H 0.4570 0.9727 0.2603 0.055(12) Uiso 1 1 calc R U . . .
C56 C 0.6258(4) 0.8292(5) 0.3287(4) 0.0281(9) Uani 1 1 d . . . . .
C57 C 0.9583(5) 0.9166(6) 0.2403(6) 0.0471(13) Uani 1 1 d . . . . .
H571 H 0.9606 0.9132 0.3248 0.072(11) Uiso 1 1 calc R U . . .
H572 H 0.9871 0.9970 0.1661 0.072(11) Uiso 1 1 calc R U . . .
H573 H 1.0213 0.8316 0.2247 0.072(11) Uiso 1 1 calc R U . . .
C58 C 0.5151(6) 1.2117(6) 0.1066(6) 0.0515(14) Uani 1 1 d . . . . .
H581 H 0.4532 1.1972 0.0763 0.105(16) Uiso 1 1 calc R U . . .
H582 H 0.5755 1.2643 0.0286 0.105(16) Uiso 1 1 calc R U . . .
H583 H 0.4605 1.2636 0.1666 0.105(16) Uiso 1 1 calc R U . . .
C59 C 0.5643(5) 0.7111(5) 0.4010(5) 0.0385(11) Uani 1 1 d . . . . .
H591 H 0.4641 0.7465 0.4143 0.072(11) Uiso 1 1 calc R U . . .
H592 H 0.5859 0.6568 0.4884 0.072(11) Uiso 1 1 calc R U . . .
H593 H 0.6024 0.6522 0.3479 0.072(11) Uiso 1 1 calc R U . . .
C61 C 1.0192(4) 0.4899(4) 0.6903(4) 0.0232(8) Uani 1 1 d . . . . .
C62 C 1.1376(4) 0.5262(5) 0.6629(4) 0.0302(9) Uani 1 1 d . . . . .
C63 C 1.1855(5) 0.4996(5) 0.7696(5) 0.0365(10) Uani 1 1 d . . . . .
H63 H 1.2646 0.5261 0.7512 0.025(8) Uiso 1 1 calc R U . . .
C64 C 1.1193(4) 0.4353(4) 0.9018(5) 0.0302(9) Uani 1 1 d . . . . .
C65 C 1.0073(4) 0.3940(4) 0.9261(5) 0.0304(9) Uani 1 1 d . . . . .
H65 H 0.9645 0.3458 1.0162 0.025(8) Uiso 1 1 calc R U . . .
C66 C 0.9544(4) 0.4202(4) 0.8237(4) 0.0272(8) Uani 1 1 d . . . . .
C67 C 1.2129(5) 0.5952(6) 0.5216(5) 0.0483(13) Uani 1 1 d . . . . .
H671 H 1.2456 0.5345 0.4713 0.081(12) Uiso 1 1 calc R U . . .
H672 H 1.2918 0.6135 0.5228 0.081(12) Uiso 1 1 calc R U . . .
H673 H 1.1506 0.6829 0.4784 0.081(12) Uiso 1 1 calc R U . . .
C68 C 1.1699(6) 0.4123(5) 1.0152(5) 0.0439(12) Uani 1 1 d . . . . .
H681 H 1.1150 0.4870 1.0502 0.090(13) Uiso 1 1 calc R U . . .
H682 H 1.2669 0.4120 0.9819 0.090(13) Uiso 1 1 calc R U . . .
H683 H 1.1606 0.3231 1.0870 0.090(13) Uiso 1 1 calc R U . . .
C69 C 0.8304(5) 0.3750(4) 0.8589(5) 0.0366(10) Uani 1 1 d . . . . .
H691 H 0.8597 0.2820 0.8570 0.075(12) Uiso 1 1 calc R U . . .
H692 H 0.7756 0.4399 0.7937 0.075(12) Uiso 1 1 calc R U . . .
H693 H 0.7744 0.3736 0.9491 0.075(12) Uiso 1 1 calc R U . . .
O71 O 0.5332(3) 0.4271(3) 0.7201(4) 0.0444(8) Uani 1 1 d . . . . .
N71 N 0.6655(4) 0.2163(3) 0.7131(4) 0.0331(8) Uani 1 1 d . . . . .
C71 C 0.6434(5) 0.3484(5) 0.6826(5) 0.0375(10) Uani 1 1 d . . . . .
H71 H 0.7187 0.3868 0.6269 0.063(18) Uiso 1 1 calc R . . . .
C72 C 0.8010(5) 0.1273(5) 0.6763(6) 0.0477(12) Uani 1 1 d . . . . .
H721 H 0.8651 0.1839 0.6155 0.046(8) Uiso 1 1 calc R U . . .
H722 H 0.7968 0.0756 0.6312 0.046(8) Uiso 1 1 calc R U . . .
H723 H 0.8331 0.0622 0.7573 0.046(8) Uiso 1 1 calc R U . . .
C73 C 0.5539(6) 0.1500(5) 0.8031(7) 0.0585(15) Uani 1 1 d . . . . .
H731 H 0.5650 0.1041 0.8948 0.088(13) Uiso 1 1 calc R U . . .
H732 H 0.5578 0.0813 0.7727 0.088(13) Uiso 1 1 calc R U . . .
H733 H 0.4647 0.2205 0.8015 0.088(13) 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 O11 1.590(3) . yes
Si1 O1 1.622(3) . yes
Si1 O12 1.646(3) . yes
Si1 C11 1.882(3) . yes
Si2 O21 1.606(3) . yes
Si2 O22 1.628(3) . yes
Si2 O1 1.641(3) . yes
Si2 C41 1.886(4) . yes
O11 H11 0.84 . ?
O12 H12 0.84 . ?
O21 H21 0.84 . ?
O22 H22 0.84 . ?
C11 C12 1.409(5) . ?
C11 C16 1.414(5) . ?
C12 C13 1.393(5) . ?
C12 C21 1.502(5) . ?
C13 C14 1.378(6) . ?
C13 H13 0.95 . ?
C14 C15 1.370(6) . ?
C14 H14 0.95 . ?
C15 C16 1.398(5) . ?
C15 H15 0.95 . ?
C16 C31 1.503(6) . ?
C21 C22 1.396(5) . ?
C21 C26 1.405(6) . ?
C22 C23 1.389(6) . ?
C22 C27 1.508(6) . ?
C23 C24 1.378(7) . ?
C23 H23 0.95 . ?
C24 C25 1.386(7) . ?
C24 C28 1.520(6) . ?
C25 C26 1.397(6) . ?
C25 H25 0.95 . ?
C26 C29 1.501(6) . ?
C27 H271 0.98 . ?
C27 H272 0.98 . ?
C27 H273 0.98 . ?
C28 H281 0.98 . ?
C28 H282 0.98 . ?
C28 H283 0.98 . ?
C29 H291 0.98 . ?
C29 H292 0.98 . ?
C29 H293 0.98 . ?
C31 C36 1.393(6) . ?
C31 C32 1.399(6) . ?
C32 C33 1.402(7) . ?
C32 C37 1.498(7) . ?
C33 C34 1.375(7) . ?
C33 H33 0.95 . ?
C34 C35 1.372(7) . ?
C34 C38 1.517(6) . ?
C35 C36 1.395(6) . ?
C35 H35 0.95 . ?
C36 C39 1.518(6) . ?
C37 H371 0.98 . ?
C37 H372 0.98 . ?
C37 H373 0.98 . ?
C38 H381 0.98 . ?
C38 H382 0.98 . ?
C38 H383 0.98 . ?
C39 H391 0.98 . ?
C39 H392 0.98 . ?
C39 H393 0.98 . ?
C41 C42 1.407(5) . ?
C41 C46 1.429(5) . ?
C42 C43 1.390(5) . ?
C42 C51 1.506(6) . ?
C43 C44 1.377(6) . ?
C43 H43 0.95 . ?
C44 C45 1.376(6) . ?
C44 H44 0.95 . ?
C45 C46 1.387(5) . ?
C45 H45 0.95 . ?
C46 C61 1.503(6) . ?
C51 C52 1.401(6) . ?
C51 C56 1.403(6) . ?
C52 C53 1.392(7) . ?
C52 C57 1.502(7) . ?
C53 C54 1.380(7) . ?
C53 H53 0.95 . ?
C54 C55 1.368(7) . ?
C54 C58 1.516(7) . ?
C55 C56 1.422(6) . ?
C55 H55 0.95 . ?
C56 C59 1.484(7) . ?
C57 H571 0.98 . ?
C57 H572 0.98 . ?
C57 H573 0.98 . ?
C58 H581 0.98 . ?
C58 H582 0.98 . ?
C58 H583 0.98 . ?
C59 H591 0.98 . ?
C59 H592 0.98 . ?
C59 H593 0.98 . ?
C61 C62 1.401(6) . ?
C61 C66 1.406(6) . ?
C62 C63 1.401(6) . ?
C62 C67 1.500(6) . ?
C63 C64 1.387(7) . ?
C63 H63 0.95 . ?
C64 C65 1.378(6) . ?
C64 C68 1.510(6) . ?
C65 C66 1.392(6) . ?
C65 H65 0.95 . ?
C66 C69 1.495(6) . ?
C67 H671 0.98 . ?
C67 H672 0.98 . ?
C67 H673 0.98 . ?
C68 H681 0.98 . ?
C68 H682 0.98 . ?
C68 H683 0.98 . ?
C69 H691 0.98 . ?
C69 H692 0.98 . ?
C69 H693 0.98 . ?
O71 C71 1.231(5) . yes
N71 C71 1.308(5) . ?
N71 C72 1.445(5) . ?
N71 C73 1.473(6) . ?
C71 H71 0.95 . ?
C72 H721 0.98 . ?
C72 H722 0.98 . ?
C72 H723 0.98 . ?
C73 H731 0.98 . ?
C73 H732 0.98 . ?
C73 H733 0.98 . ?

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
O11 Si1 O1 113.74(15) . . yes
O11 Si1 O12 112.51(18) . . yes
O1 Si1 O12 99.72(15) . . yes
O11 Si1 C11 108.50(16) . . yes
O1 Si1 C11 110.44(14) . . yes
O12 Si1 C11 111.79(16) . . yes
O21 Si2 O22 101.25(17) . . yes
O21 Si2 O1 111.82(16) . . yes
O22 Si2 O1 107.15(16) . . yes
O21 Si2 C41 115.17(17) . . yes
O22 Si2 C41 112.15(16) . . yes
O1 Si2 C41 108.89(15) . . yes
Si1 O1 Si2 132.35(17) . . yes
Si1 O11 H11 113(3) . . ?
Si1 O12 H12 117(3) . . ?
Si2 O21 H21 108(4) . . ?
Si2 O22 H22 117(4) . . ?
C12 C11 C16 117.8(3) . . ?
C12 C11 Si1 120.9(3) . . ?
C16 C11 Si1 121.2(3) . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 C21 116.7(4) . . ?
C11 C12 C21 123.1(3) . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.7(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 120.2(4) . . ?
C15 C16 C31 117.7(3) . . ?
C11 C16 C31 121.9(3) . . ?
C22 C21 C26 119.6(4) . . ?
C22 C21 C12 121.8(4) . . ?
C26 C21 C12 118.4(3) . . ?
C23 C22 C21 119.0(4) . . ?
C23 C22 C27 119.9(4) . . ?
C21 C22 C27 121.1(4) . . ?
C24 C23 C22 122.9(4) . . ?
C24 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
C23 C24 C25 117.5(4) . . ?
C23 C24 C28 121.9(4) . . ?
C25 C24 C28 120.6(5) . . ?
C24 C25 C26 122.1(4) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C21 118.9(4) . . ?
C25 C26 C29 119.1(4) . . ?
C21 C26 C29 122.0(4) . . ?
C22 C27 H271 109.5 . . ?
C22 C27 H272 109.5 . . ?
H271 C27 H272 109.5 . . ?
C22 C27 H273 109.5 . . ?
H271 C27 H273 109.5 . . ?
H272 C27 H273 109.5 . . ?
C24 C28 H281 109.5 . . ?
C24 C28 H282 109.5 . . ?
H281 C28 H282 109.5 . . ?
C24 C28 H283 109.5 . . ?
H281 C28 H283 109.5 . . ?
H282 C28 H283 109.5 . . ?
C26 C29 H291 109.5 . . ?
C26 C29 H292 109.5 . . ?
H291 C29 H292 109.5 . . ?
C26 C29 H293 109.5 . . ?
H291 C29 H293 109.5 . . ?
H292 C29 H293 109.5 . . ?
C36 C31 C32 120.2(4) . . ?
C36 C31 C16 119.5(4) . . ?
C32 C31 C16 120.3(4) . . ?
C31 C32 C33 118.4(4) . . ?
C31 C32 C37 121.3(4) . . ?
C33 C32 C37 120.2(4) . . ?
C34 C33 C32 122.1(5) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C35 C34 C33 118.2(4) . . ?
C35 C34 C38 120.5(5) . . ?
C33 C34 C38 121.3(5) . . ?
C34 C35 C36 122.4(4) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C31 C36 C35 118.7(4) . . ?
C31 C36 C39 121.9(4) . . ?
C35 C36 C39 119.4(4) . . ?
C32 C37 H371 109.5 . . ?
C32 C37 H372 109.5 . . ?
H371 C37 H372 109.5 . . ?
C32 C37 H373 109.5 . . ?
H371 C37 H373 109.5 . . ?
H372 C37 H373 109.5 . . ?
C34 C38 H381 109.5 . . ?
C34 C38 H382 109.5 . . ?
H381 C38 H382 109.5 . . ?
C34 C38 H383 109.5 . . ?
H381 C38 H383 109.5 . . ?
H382 C38 H383 109.5 . . ?
C36 C39 H391 109.5 . . ?
C36 C39 H392 109.5 . . ?
H391 C39 H392 109.5 . . ?
C36 C39 H393 109.5 . . ?
H391 C39 H393 109.5 . . ?
H392 C39 H393 109.5 . . ?
C42 C41 C46 117.2(3) . . ?
C42 C41 Si2 124.1(3) . . ?
C46 C41 Si2 118.6(3) . . ?
C43 C42 C41 120.3(4) . . ?
C43 C42 C51 116.2(4) . . ?
C41 C42 C51 123.4(3) . . ?
C44 C43 C42 121.7(4) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C45 C44 C43 119.2(4) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 121.0(4) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C45 C46 C41 120.6(4) . . ?
C45 C46 C61 117.5(3) . . ?
C41 C46 C61 121.7(3) . . ?
C52 C51 C56 119.6(4) . . ?
C52 C51 C42 119.9(4) . . ?
C56 C51 C42 120.5(4) . . ?
C53 C52 C51 119.7(4) . . ?
C53 C52 C57 119.4(4) . . ?
C51 C52 C57 121.0(4) . . ?
C54 C53 C52 122.0(4) . . ?
C54 C53 H53 119.0 . . ?
C52 C53 H53 119.0 . . ?
C55 C54 C53 118.2(4) . . ?
C55 C54 C58 120.5(5) . . ?
C53 C54 C58 121.4(5) . . ?
C54 C55 C56 122.5(4) . . ?
C54 C55 H55 118.8 . . ?
C56 C55 H55 118.8 . . ?
C51 C56 C55 118.0(4) . . ?
C51 C56 C59 122.6(4) . . ?
C55 C56 C59 119.3(4) . . ?
C52 C57 H571 109.5 . . ?
C52 C57 H572 109.5 . . ?
H571 C57 H572 109.5 . . ?
C52 C57 H573 109.5 . . ?
H571 C57 H573 109.5 . . ?
H572 C57 H573 109.5 . . ?
C54 C58 H581 109.5 . . ?
C54 C58 H582 109.5 . . ?
H581 C58 H582 109.5 . . ?
C54 C58 H583 109.5 . . ?
H581 C58 H583 109.5 . . ?
H582 C58 H583 109.5 . . ?
C56 C59 H591 109.5 . . ?
C56 C59 H592 109.5 . . ?
H591 C59 H592 109.5 . . ?
C56 C59 H593 109.5 . . ?
H591 C59 H593 109.5 . . ?
H592 C59 H593 109.5 . . ?
C62 C61 C66 119.7(4) . . ?
C62 C61 C46 118.8(4) . . ?
C66 C61 C46 121.4(3) . . ?
C63 C62 C61 119.5(4) . . ?
C63 C62 C67 119.2(4) . . ?
C61 C62 C67 121.3(4) . . ?
C64 C63 C62 121.0(4) . . ?
C64 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
C65 C64 C63 118.5(4) . . ?
C65 C64 C68 121.4(4) . . ?
C63 C64 C68 120.1(4) . . ?
C64 C65 C66 122.5(4) . . ?
C64 C65 H65 118.8 . . ?
C66 C65 H65 118.8 . . ?
C65 C66 C61 118.6(4) . . ?
C65 C66 C69 119.1(4) . . ?
C61 C66 C69 122.2(4) . . ?
C62 C67 H671 109.5 . . ?
C62 C67 H672 109.5 . . ?
H671 C67 H672 109.5 . . ?
C62 C67 H673 109.5 . . ?
H671 C67 H673 109.5 . . ?
H672 C67 H673 109.5 . . ?
C64 C68 H681 109.5 . . ?
C64 C68 H682 109.5 . . ?
H681 C68 H682 109.5 . . ?
C64 C68 H683 109.5 . . ?
H681 C68 H683 109.5 . . ?
H682 C68 H683 109.5 . . ?
C66 C69 H691 109.5 . . ?
C66 C69 H692 109.5 . . ?
H691 C69 H692 109.5 . . ?
C66 C69 H693 109.5 . . ?
H691 C69 H693 109.5 . . ?
H692 C69 H693 109.5 . . ?
C71 N71 C72 122.3(4) . . ?
C71 N71 C73 119.7(4) . . ?
C72 N71 C73 117.5(4) . . ?
O71 C71 N71 125.4(4) . . ?
O71 C71 H71 117.3 . . ?
N71 C71 H71 117.3 . . ?
N71 C72 H721 109.5 . . ?
N71 C72 H722 109.5 . . ?
H721 C72 H722 109.5 . . ?
N71 C72 H723 109.5 . . ?
H721 C72 H723 109.5 . . ?
H722 C72 H723 109.5 . . ?
N71 C73 H731 109.5 . . ?
N71 C73 H732 109.5 . . ?
H731 C73 H732 109.5 . . ?
N71 C73 H733 109.5 . . ?
H731 C73 H733 109.5 . . ?
H732 C73 H733 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 Si1 O1 Si2 131.8(2) . . . . yes
O12 Si1 O1 Si2 11.8(3) . . . . yes
C11 Si1 O1 Si2 -106.0(2) . . . . yes
O21 Si2 O1 Si1 37.9(3) . . . . yes
O22 Si2 O1 Si1 148.0(2) . . . . yes
C41 Si2 O1 Si1 -90.5(2) . . . . yes
O11 Si1 C11 C12 71.7(3) . . . . yes
O11 Si1 C11 C16 -110.8(3) . . . . yes
O12 Si1 C11 C12 -163.7(3) . . . . yes
O12 Si1 C11 C16 13.8(3) . . . . yes
O1 Si1 C11 C12 -53.6(3) . . . . yes
O1 Si1 C11 C16 123.9(3) . . . . yes
C16 C11 C12 C13 -5.0(5) . . . . ?
Si1 C11 C12 C13 172.6(3) . . . . ?
C16 C11 C12 C21 171.5(3) . . . . ?
Si1 C11 C12 C21 -10.9(5) . . . . ?
C11 C12 C13 C14 1.0(6) . . . . ?
C21 C12 C13 C14 -175.7(4) . . . . ?
C12 C13 C14 C15 2.8(6) . . . . ?
C13 C14 C15 C16 -2.5(6) . . . . ?
C14 C15 C16 C11 -1.7(6) . . . . ?
C14 C15 C16 C31 173.8(4) . . . . ?
C12 C11 C16 C15 5.4(5) . . . . ?
Si1 C11 C16 C15 -172.2(3) . . . . ?
C12 C11 C16 C31 -169.9(3) . . . . ?
Si1 C11 C16 C31 12.5(5) . . . . ?
C13 C12 C21 C22 -82.0(5) . . . . ?
C11 C12 C21 C22 101.4(5) . . . . ?
C13 C12 C21 C26 93.4(4) . . . . ?
C11 C12 C21 C26 -83.2(5) . . . . ?
C26 C21 C22 C23 0.3(6) . . . . ?
C12 C21 C22 C23 175.6(4) . . . . ?
C26 C21 C22 C27 -177.0(4) . . . . ?
C12 C21 C22 C27 -1.6(6) . . . . ?
C21 C22 C23 C24 -1.1(6) . . . . ?
C27 C22 C23 C24 176.1(4) . . . . ?
C22 C23 C24 C25 1.2(6) . . . . ?
C22 C23 C24 C28 -177.0(4) . . . . ?
C23 C24 C25 C26 -0.4(7) . . . . ?
C28 C24 C25 C26 177.8(4) . . . . ?
C24 C25 C26 C21 -0.4(6) . . . . ?
C24 C25 C26 C29 -179.5(4) . . . . ?
C22 C21 C26 C25 0.5(6) . . . . ?
C12 C21 C26 C25 -175.0(4) . . . . ?
C22 C21 C26 C29 179.5(4) . . . . ?
C12 C21 C26 C29 4.0(6) . . . . ?
C15 C16 C31 C36 -102.4(4) . . . . ?
C11 C16 C31 C36 73.0(5) . . . . ?
C15 C16 C31 C32 80.7(5) . . . . ?
C11 C16 C31 C32 -103.9(4) . . . . ?
C36 C31 C32 C33 -2.6(6) . . . . ?
C16 C31 C32 C33 174.3(4) . . . . ?
C36 C31 C32 C37 178.3(4) . . . . ?
C16 C31 C32 C37 -4.8(6) . . . . ?
C31 C32 C33 C34 0.5(6) . . . . ?
C37 C32 C33 C34 179.7(4) . . . . ?
C32 C33 C34 C35 1.1(6) . . . . ?
C32 C33 C34 C38 -178.8(4) . . . . ?
C33 C34 C35 C36 -0.8(6) . . . . ?
C38 C34 C35 C36 179.2(4) . . . . ?
C32 C31 C36 C35 2.9(6) . . . . ?
C16 C31 C36 C35 -174.0(3) . . . . ?
C32 C31 C36 C39 -176.8(4) . . . . ?
C16 C31 C36 C39 6.3(5) . . . . ?
C34 C35 C36 C31 -1.2(6) . . . . ?
C34 C35 C36 C39 178.5(4) . . . . ?
O21 Si2 C41 C42 -21.0(4) . . . . yes
O21 Si2 C41 C46 162.2(3) . . . . yes
O22 Si2 C41 C42 -136.1(3) . . . . yes
O22 Si2 C41 C46 47.1(3) . . . . yes
O1 Si2 C41 C42 105.5(3) . . . . yes
O1 Si2 C41 C46 -71.3(3) . . . . yes
C46 C41 C42 C43 1.9(6) . . . . ?
Si2 C41 C42 C43 -175.0(3) . . . . ?
C46 C41 C42 C51 -174.0(3) . . . . ?
Si2 C41 C42 C51 9.1(5) . . . . ?
C41 C42 C43 C44 1.2(6) . . . . ?
C51 C42 C43 C44 177.3(4) . . . . ?
C42 C43 C44 C45 -3.2(7) . . . . ?
C43 C44 C45 C46 2.1(7) . . . . ?
C44 C45 C46 C41 1.0(6) . . . . ?
C44 C45 C46 C61 -174.0(4) . . . . ?
C42 C41 C46 C45 -2.9(5) . . . . ?
Si2 C41 C46 C45 174.2(3) . . . . ?
C42 C41 C46 C61 171.9(4) . . . . ?
Si2 C41 C46 C61 -11.0(5) . . . . ?
C43 C42 C51 C52 -100.2(5) . . . . ?
C41 C42 C51 C52 75.8(5) . . . . ?
C43 C42 C51 C56 76.2(5) . . . . ?
C41 C42 C51 C56 -107.7(5) . . . . ?
C56 C51 C52 C53 3.0(6) . . . . ?
C42 C51 C52 C53 179.4(4) . . . . ?
C56 C51 C52 C57 -177.9(4) . . . . ?
C42 C51 C52 C57 -1.5(7) . . . . ?
C51 C52 C53 C54 -0.8(7) . . . . ?
C57 C52 C53 C54 -179.9(5) . . . . ?
C52 C53 C54 C55 -0.3(7) . . . . ?
C52 C53 C54 C58 178.4(5) . . . . ?
C53 C54 C55 C56 -0.8(7) . . . . ?
C58 C54 C55 C56 -179.5(4) . . . . ?
C52 C51 C56 C55 -4.0(6) . . . . ?
C42 C51 C56 C55 179.6(3) . . . . ?
C52 C51 C56 C59 175.1(4) . . . . ?
C42 C51 C56 C59 -1.4(6) . . . . ?
C54 C55 C56 C51 3.0(6) . . . . ?
C54 C55 C56 C59 -176.1(4) . . . . ?
C45 C46 C61 C62 86.6(5) . . . . ?
C41 C46 C61 C62 -88.3(5) . . . . ?
C45 C46 C61 C66 -91.0(5) . . . . ?
C41 C46 C61 C66 94.0(4) . . . . ?
C66 C61 C62 C63 -3.7(6) . . . . ?
C46 C61 C62 C63 178.6(4) . . . . ?
C66 C61 C62 C67 177.4(4) . . . . ?
C46 C61 C62 C67 -0.2(6) . . . . ?
C61 C62 C63 C64 1.4(6) . . . . ?
C67 C62 C63 C64 -179.7(4) . . . . ?
C62 C63 C64 C65 1.9(6) . . . . ?
C62 C63 C64 C68 -177.9(4) . . . . ?
C63 C64 C65 C66 -3.1(6) . . . . ?
C68 C64 C65 C66 176.7(4) . . . . ?
C64 C65 C66 C61 0.9(6) . . . . ?
C64 C65 C66 C69 -178.5(4) . . . . ?
C62 C61 C66 C65 2.6(5) . . . . ?
C46 C61 C66 C65 -179.8(3) . . . . ?
C62 C61 C66 C69 -178.1(4) . . . . ?
C46 C61 C66 C69 -0.5(5) . . . . ?
C72 N71 C71 O71 -173.8(5) . . . . yes
C73 N71 C71 O71 -2.2(8) . . . . yes

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11 H11 O71 0.8402(14) 1.858(7) 2.692(4) 172(4) .
O21 H21 O12 0.8401(14) 2.34(4) 2.956(5) 131(4) .

_refine_diff_density_max         0.645
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.053

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_sv0027a
_database_code_depnum_ccdc_archive 'CCDC 1062439'
_audit_update_record             
;
2015-04-29 deposited with the CCDC.
2015-06-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H106 Na2 O10 Si4, 0.5(C6 H6)'
_chemical_formula_sum            'C99 H109 Na2 O10 Si4'
_chemical_formula_weight         1617.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   22.4147(11)
_cell_length_b                   16.9077(11)
_cell_length_c                   46.234(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.496(4)
_cell_angle_gamma                90
_cell_volume                     17281.9(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9839
_cell_measurement_theta_min      1.94
_cell_measurement_theta_max      66.26

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_F_000             6888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.212
_shelx_estimated_absorpt_T_min   0.868
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8466
_exptl_absorpt_correction_T_max  0.9447
_exptl_absorpt_process_details   'X-red ver. 1.58 (Stoe & Cie. 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 Pilatus200K
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 5.81
_diffrn_source                   Cu-Genix
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 1797 frames, detector distance = 80 mm
;

_diffrn_reflns_number            35065
_diffrn_reflns_av_unetI/netI     0.2261
_diffrn_reflns_av_R_equivalents  0.1570
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.878
_diffrn_reflns_theta_max         68.990
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measured_fraction_theta_full 0.935
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_Laue_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_point_group_measured_fraction_full 0.935
_reflns_number_total             14942
_reflns_number_gt                4841
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0356P)²] 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         14942
_refine_ls_number_parameters     1079
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1912
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1474
_refine_ls_wR_factor_gt          0.1108
_refine_ls_goodness_of_fit_ref   0.781
_refine_ls_restrained_S_all      0.781
_refine_ls_shift/su_max          0.000
_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
C1 C 0.2960(2) 0.7771(3) 0.14639(13) 0.0496(14) Uani 1 1 d . . . . .
C2 C 0.3175(2) 0.8235(3) 0.17184(12) 0.0467(14) Uani 1 1 d . . . . .
C3 C 0.3234(3) 0.9057(4) 0.16861(14) 0.0592(16) Uani 1 1 d . . . . .
H3A H 0.3376 0.9364 0.1855 0.071 Uiso 1 1 calc R U . . .
C4 C 0.3095(3) 0.9434(4) 0.14212(14) 0.0606(16) Uani 1 1 d . . . . .
H4A H 0.3143 0.9991 0.1408 0.073 Uiso 1 1 calc R U . . .
C5 C 0.2887(3) 0.9000(4) 0.11763(15) 0.0593(16) Uani 1 1 d . . . . .
H5A H 0.2785 0.9259 0.0992 0.071 Uiso 1 1 calc R U . . .
C6 C 0.2821(2) 0.8172(4) 0.11921(12) 0.0512(15) Uani 1 1 d . . . . .
C7 C 0.3325(3) 0.7905(3) 0.20175(12) 0.0530(15) Uani 1 1 d . . . . .
C8 C 0.3909(3) 0.7577(4) 0.21188(13) 0.0551(16) Uani 1 1 d . . . . .
C9 C 0.4050(3) 0.7323(4) 0.24016(13) 0.0587(16) Uani 1 1 d . . . . .
H9A H 0.4437 0.7093 0.2463 0.070 Uiso 1 1 calc R U . . .
C10 C 0.3660(3) 0.7380(4) 0.26062(13) 0.0589(16) Uani 1 1 d . . . . .
C11 C 0.3093(3) 0.7704(4) 0.25032(13) 0.0597(16) Uani 1 1 d . . . . .
H11A H 0.2808 0.7745 0.2634 0.072 Uiso 1 1 calc R U . . .
C12 C 0.2931(2) 0.7966(4) 0.22208(13) 0.0538(15) Uani 1 1 d . . . . .
C13 C 0.4359(3) 0.7528(4) 0.19086(13) 0.0652(18) Uani 1 1 d . . . . .
H13C H 0.4756 0.7373 0.2016 0.078 Uiso 1 1 calc R U . . .
H13B H 0.4392 0.8046 0.1817 0.078 Uiso 1 1 calc R U . . .
H13A H 0.4222 0.7135 0.1757 0.078 Uiso 1 1 calc R U . . .
C14 C 0.3839(3) 0.7119(4) 0.29165(12) 0.0627(17) Uani 1 1 d . . . . .
H14A H 0.3475 0.7009 0.3002 0.075 Uiso 1 1 calc R U . . .
H14B H 0.4074 0.7538 0.3029 0.075 Uiso 1 1 calc R U . . .
H14C H 0.4085 0.6639 0.2923 0.075 Uiso 1 1 calc R U . . .
C15 C 0.2305(2) 0.8333(4) 0.21212(13) 0.0639(17) Uani 1 1 d . . . . .
H15C H 0.2130 0.8119 0.1929 0.077 Uiso 1 1 calc R U . . .
H15B H 0.2345 0.8908 0.2107 0.077 Uiso 1 1 calc R U . . .
H15A H 0.2042 0.8207 0.2264 0.077 Uiso 1 1 calc R U . . .
C16 C 0.2607(2) 0.7768(3) 0.09101(12) 0.0479(14) Uani 1 1 d . . . . .
C17 C 0.1975(3) 0.7655(3) 0.08097(12) 0.0507(14) Uani 1 1 d . . . . .
C18 C 0.1785(3) 0.7291(4) 0.05429(13) 0.0577(16) Uani 1 1 d . . . . .
H18A H 0.1363 0.7233 0.0477 0.069 Uiso 1 1 calc R U . . .
C19 C 0.2184(3) 0.7005(4) 0.03649(12) 0.0579(16) Uani 1 1 d . . . . .
C20 C 0.2801(3) 0.7125(4) 0.04644(12) 0.0544(15) Uani 1 1 d . . . . .
H20A H 0.3084 0.6934 0.0349 0.065 Uiso 1 1 calc R U . . .
C21 C 0.3016(2) 0.7515(3) 0.07258(12) 0.0516(15) Uani 1 1 d . . . . .
C22 C 0.1528(2) 0.7927(4) 0.09993(13) 0.0597(16) Uani 1 1 d . . . . .
H22A H 0.1554 0.7580 0.1171 0.072 Uiso 1 1 calc R U . . .
H22B H 0.1118 0.7905 0.0886 0.072 Uiso 1 1 calc R U . . .
H22C H 0.1622 0.8471 0.1064 0.072 Uiso 1 1 calc R U . . .
C23 C 0.1970(3) 0.6570(4) 0.00878(13) 0.0722(19) Uani 1 1 d . . . . .
H23C H 0.2274 0.6611 -0.0041 0.087 Uiso 1 1 calc R U . . .
H23B H 0.1588 0.6799 -0.0010 0.087 Uiso 1 1 calc R U . . .
H23A H 0.1908 0.6012 0.0132 0.087 Uiso 1 1 calc R U . . .
C24 C 0.3686(2) 0.7675(4) 0.08104(13) 0.0645(18) Uani 1 1 d . . . . .
H24A H 0.3809 0.7582 0.1021 0.077 Uiso 1 1 calc R U . . .
H24B H 0.3770 0.8226 0.0765 0.077 Uiso 1 1 calc R U . . .
H24C H 0.3912 0.7321 0.0700 0.077 Uiso 1 1 calc R U . . .
C25 C 0.1325(2) 0.5114(3) 0.12644(12) 0.0458(13) Uani 1 1 d . . . . .
C26 C 0.0825(2) 0.4940(3) 0.10389(12) 0.0468(14) Uani 1 1 d . . . . .
C27 C 0.0300(2) 0.4596(3) 0.11079(13) 0.0539(15) Uani 1 1 d . . . . .
H27A H -0.0026 0.4482 0.0955 0.065 Uiso 1 1 calc R U . . .
C28 C 0.0243(3) 0.4422(4) 0.13885(13) 0.0577(16) Uani 1 1 d . . . . .
H28A H -0.0120 0.4191 0.1429 0.069 Uiso 1 1 calc R U . . .
C29 C 0.0712(3) 0.4580(4) 0.16153(13) 0.0567(16) Uani 1 1 d . . . . .
H29A H 0.0670 0.4460 0.1812 0.068 Uiso 1 1 calc R U . . .
C30 C 0.1247(2) 0.4917(3) 0.15555(12) 0.0501(15) Uani 1 1 d . . . . .
C31 C 0.0833(2) 0.5070(3) 0.07177(12) 0.0481(14) Uani 1 1 d . . . . .
C32 C 0.1077(2) 0.4495(3) 0.05528(12) 0.0505(14) Uani 1 1 d . . . . .
C33 C 0.1028(2) 0.4598(4) 0.02505(12) 0.0540(15) Uani 1 1 d . . . . .
H33A H 0.1184 0.4198 0.0139 0.065 Uiso 1 1 calc R U . . .
C34 C 0.0760(2) 0.5257(4) 0.01049(12) 0.0539(15) Uani 1 1 d . . . . .
C35 C 0.0533(2) 0.5829(4) 0.02756(13) 0.0587(16) Uani 1 1 d . . . . .
H35A H 0.0349 0.6289 0.0182 0.070 Uiso 1 1 calc R U . . .
C36 C 0.0566(2) 0.5753(4) 0.05789(13) 0.0527(15) Uani 1 1 d . . . . .
C37 C 0.1401(2) 0.3782(3) 0.07029(12) 0.0565(16) Uani 1 1 d . . . . .
H37C H 0.1142 0.3526 0.0826 0.068 Uiso 1 1 calc R U . . .
H37B H 0.1779 0.3953 0.0825 0.068 Uiso 1 1 calc R U . . .
H37A H 0.1493 0.3408 0.0555 0.068 Uiso 1 1 calc R U . . .
C38 C 0.0718(3) 0.5366(4) -0.02232(12) 0.0681(18) Uani 1 1 d . . . . .
H38A H 0.0714 0.4847 -0.0318 0.082 Uiso 1 1 calc R U . . .
H38B H 0.1068 0.5669 -0.0263 0.082 Uiso 1 1 calc R U . . .
H38C H 0.0346 0.5652 -0.0301 0.082 Uiso 1 1 calc R U . . .
C39 C 0.0279(3) 0.6377(4) 0.07453(13) 0.0625(17) Uani 1 1 d . . . . .
H39C H 0.0269 0.6881 0.0640 0.075 Uiso 1 1 calc R U . . .
H39B H 0.0517 0.6437 0.0942 0.075 Uiso 1 1 calc R U . . .
H39A H -0.0134 0.6217 0.0762 0.075 Uiso 1 1 calc R U . . .
C40 C 0.1759(2) 0.5019(4) 0.18102(12) 0.0482(14) Uani 1 1 d . . . . .
C41 C 0.1823(3) 0.5718(4) 0.19736(13) 0.0552(16) Uani 1 1 d . . . . .
C42 C 0.2299(3) 0.5787(4) 0.22055(12) 0.0556(16) Uani 1 1 d . . . . .
H42A H 0.2340 0.6261 0.2318 0.067 Uiso 1 1 calc R U . . .
C43 C 0.2718(3) 0.5182(4) 0.22784(12) 0.0521(15) Uani 1 1 d . . . . .
C44 C 0.2634(3) 0.4490(4) 0.21223(13) 0.0568(16) Uani 1 1 d . . . . .
H44A H 0.2913 0.4071 0.2174 0.068 Uiso 1 1 calc R U . . .
C45 C 0.2151(3) 0.4370(4) 0.18874(13) 0.0530(15) Uani 1 1 d . . . . .
C46 C 0.1382(3) 0.6387(4) 0.18971(13) 0.0592(16) Uani 1 1 d . . . . .
H46C H 0.0969 0.6192 0.1892 0.071 Uiso 1 1 calc R U . . .
H46B H 0.1423 0.6600 0.1704 0.071 Uiso 1 1 calc R U . . .
H46A H 0.1467 0.6805 0.2045 0.071 Uiso 1 1 calc R U . . .
C47 C 0.3258(3) 0.5291(4) 0.25241(12) 0.0642(17) Uani 1 1 d . . . . .
H47C H 0.3469 0.4786 0.2564 0.077 Uiso 1 1 calc R U . . .
H47B H 0.3115 0.5475 0.2702 0.077 Uiso 1 1 calc R U . . .
H47A H 0.3535 0.5683 0.2464 0.077 Uiso 1 1 calc R U . . .
C48 C 0.2085(3) 0.3623(4) 0.17284(13) 0.0618(17) Uani 1 1 d . . . . .
H48A H 0.1720 0.3351 0.1767 0.074 Uiso 1 1 calc R U . . .
H48B H 0.2439 0.3290 0.1793 0.074 Uiso 1 1 calc R U . . .
H48C H 0.2050 0.3726 0.1518 0.074 Uiso 1 1 calc R U . . .
C49 C 0.3646(2) 0.2804(3) 0.08555(12) 0.0500(15) Uani 1 1 d . . . . .
C50 C 0.3495(2) 0.2023(3) 0.09387(12) 0.0493(15) Uani 1 1 d . . . . .
C51 C 0.3425(2) 0.1420(3) 0.07355(12) 0.0527(15) Uani 1 1 d . . . . .
H51A H 0.3347 0.0901 0.0799 0.063 Uiso 1 1 calc R U . . .
C52 C 0.3465(3) 0.1537(4) 0.04484(13) 0.0597(17) Uani 1 1 d . . . . .
H52A H 0.3402 0.1111 0.0313 0.072 Uiso 1 1 calc R U . . .
C53 C 0.3600(3) 0.2294(4) 0.03559(12) 0.0570(16) Uani 1 1 d . . . . .
H53A H 0.3630 0.2382 0.0156 0.068 Uiso 1 1 calc R U . . .
C54 C 0.3690(2) 0.2921(3) 0.05539(12) 0.0469(14) Uani 1 1 d . . . . .
C55 C 0.3387(2) 0.1826(3) 0.12439(12) 0.0476(14) Uani 1 1 d . . . . .
C56 C 0.3832(2) 0.1462(3) 0.14504(12) 0.0489(14) Uani 1 1 d . . . . .
C57 C 0.3708(2) 0.1260(3) 0.17222(12) 0.0514(14) Uani 1 1 d . . . . .
H57A H 0.4019 0.1026 0.1860 0.062 Uiso 1 1 calc R U . . .
C58 C 0.3136(3) 0.1390(3) 0.18036(12) 0.0538(15) Uani 1 1 d . . . . .
C59 C 0.2712(3) 0.1731(3) 0.15899(12) 0.0488(14) Uani 1 1 d . . . . .
H59A H 0.2321 0.1820 0.1638 0.059 Uiso 1 1 calc R U . . .
C60 C 0.2801(2) 0.1952(3) 0.13149(12) 0.0485(14) Uani 1 1 d . . . . .
C61 C 0.4435(2) 0.1260(4) 0.13662(13) 0.0613(17) Uani 1 1 d . . . . .
H61A H 0.4393 0.0787 0.1242 0.074 Uiso 1 1 calc R U . . .
H61B H 0.4730 0.1159 0.1544 0.074 Uiso 1 1 calc R U . . .
H61C H 0.4574 0.1703 0.1258 0.074 Uiso 1 1 calc R U . . .
C62 C 0.3004(3) 0.1149(4) 0.20963(12) 0.0634(17) Uani 1 1 d . . . . .
H62A H 0.3329 0.1337 0.2249 0.076 Uiso 1 1 calc R U . . .
H62B H 0.2978 0.0571 0.2105 0.076 Uiso 1 1 calc R U . . .
H62C H 0.2619 0.1381 0.2127 0.076 Uiso 1 1 calc R U . . .
C63 C 0.2308(2) 0.2328(4) 0.10947(12) 0.0571(16) Uani 1 1 d . . . . .
H63A H 0.2408 0.2884 0.1067 0.068 Uiso 1 1 calc R U . . .
H63B H 0.1922 0.2295 0.1167 0.068 Uiso 1 1 calc R U . . .
H63C H 0.2275 0.2048 0.0907 0.068 Uiso 1 1 calc R U . . .
C64 C 0.3790(3) 0.3709(3) 0.04330(12) 0.0487(14) Uani 1 1 d . . . . .
C65 C 0.3306(3) 0.4187(4) 0.03031(12) 0.0517(15) Uani 1 1 d . . . . .
C66 C 0.3402(2) 0.4906(4) 0.01879(12) 0.0522(15) Uani 1 1 d . . . . .
H66A H 0.3061 0.5215 0.0107 0.063 Uiso 1 1 calc R U . . .
C67 C 0.3989(3) 0.5216(4) 0.01831(12) 0.0529(15) Uani 1 1 d . . . . .
C68 C 0.4465(3) 0.4715(4) 0.02982(11) 0.0535(16) Uani 1 1 d . . . . .
H68A H 0.4867 0.4884 0.0292 0.064 Uiso 1 1 calc R U . . .
C69 C 0.4383(2) 0.3994(3) 0.04200(12) 0.0499(15) Uani 1 1 d . . . . .
C70 C 0.2658(2) 0.3888(4) 0.02954(13) 0.0617(17) Uani 1 1 d . . . . .
H70A H 0.2579 0.3449 0.0156 0.074 Uiso 1 1 calc R U . . .
H70B H 0.2373 0.4319 0.0234 0.074 Uiso 1 1 calc R U . . .
H70C H 0.2609 0.3706 0.0491 0.074 Uiso 1 1 calc R U . . .
C71 C 0.4086(3) 0.6026(3) 0.00705(13) 0.0601(17) Uani 1 1 d . . . . .
H71C H 0.3734 0.6180 -0.0073 0.072 Uiso 1 1 calc R U . . .
H71B H 0.4448 0.6026 -0.0023 0.072 Uiso 1 1 calc R U . . .
H71A H 0.4140 0.6402 0.0234 0.072 Uiso 1 1 calc R U . . .
C72 C 0.4925(2) 0.3491(3) 0.05490(13) 0.0562(16) Uani 1 1 d . . . . .
H72A H 0.4940 0.3443 0.0761 0.067 Uiso 1 1 calc R U . . .
H72B H 0.5297 0.3742 0.0509 0.067 Uiso 1 1 calc R U . . .
H72C H 0.4886 0.2964 0.0459 0.067 Uiso 1 1 calc R U . . .
C73 C 0.5362(2) 0.5080(3) 0.13571(11) 0.0437(13) Uani 1 1 d . . . . .
C74 C 0.5574(2) 0.4664(3) 0.16189(11) 0.0454(14) Uani 1 1 d . . . . .
C75 C 0.6195(2) 0.4647(3) 0.17443(12) 0.0510(15) Uani 1 1 d . . . . .
H75A H 0.6326 0.4359 0.1920 0.061 Uiso 1 1 calc R U . . .
C76 C 0.6607(3) 0.5052(4) 0.16094(12) 0.0551(15) Uani 1 1 d . . . . .
H76A H 0.7025 0.5032 0.1689 0.066 Uiso 1 1 calc R U . . .
C77 C 0.6415(3) 0.5482(4) 0.13620(12) 0.0547(15) Uani 1 1 d . . . . .
H77A H 0.6703 0.5773 0.1276 0.066 Uiso 1 1 calc R U . . .
C78 C 0.5806(2) 0.5507(3) 0.12321(12) 0.0485(14) Uani 1 1 d . . . . .
C79 C 0.5166(2) 0.4199(3) 0.17855(11) 0.0478(14) Uani 1 1 d . . . . .
C80 C 0.4873(2) 0.4576(3) 0.19943(11) 0.0485(14) Uani 1 1 d . . . . .
C81 C 0.4540(2) 0.4121(4) 0.21600(12) 0.0522(15) Uani 1 1 d . . . . .
H81A H 0.4338 0.4375 0.2300 0.063 Uiso 1 1 calc R U . . .
C82 C 0.4492(2) 0.3305(4) 0.21272(12) 0.0533(15) Uani 1 1 d . . . . .
C83 C 0.4796(2) 0.2942(4) 0.19242(12) 0.0528(15) Uani 1 1 d . . . . .
H83A H 0.4775 0.2383 0.1904 0.063 Uiso 1 1 calc R U . . .
C84 C 0.5126(2) 0.3367(3) 0.17512(12) 0.0483(14) Uani 1 1 d . . . . .
C85 C 0.4949(2) 0.5450(3) 0.20543(12) 0.0573(16) Uani 1 1 d . . . . .
H85A H 0.4945 0.5733 0.1869 0.069 Uiso 1 1 calc R U . . .
H85B H 0.5335 0.5545 0.2184 0.069 Uiso 1 1 calc R U . . .
H85C H 0.4616 0.5640 0.2149 0.069 Uiso 1 1 calc R U . . .
C86 C 0.4119(3) 0.2847(4) 0.23123(13) 0.0662(18) Uani 1 1 d . . . . .
H86A H 0.3719 0.2737 0.2198 0.079 Uiso 1 1 calc R U . . .
H86B H 0.4072 0.3158 0.2486 0.079 Uiso 1 1 calc R U . . .
H86C H 0.4322 0.2347 0.2374 0.079 Uiso 1 1 calc R U . . .
C87 C 0.5457(3) 0.2962(4) 0.15363(12) 0.0585(16) Uani 1 1 d . . . . .
H87A H 0.5884 0.3117 0.1575 0.070 Uiso 1 1 calc R U . . .
H87B H 0.5279 0.3117 0.1336 0.070 Uiso 1 1 calc R U . . .
H87C H 0.5425 0.2388 0.1557 0.070 Uiso 1 1 calc R U . . .
C88 C 0.5649(2) 0.6034(4) 0.09678(12) 0.0507(15) Uani 1 1 d . . . . .
C89 C 0.5372(2) 0.6766(3) 0.10003(12) 0.0491(14) Uani 1 1 d . . . . .
C90 C 0.5247(2) 0.7258(4) 0.07560(13) 0.0548(15) Uani 1 1 d . . . . .
H90A H 0.5044 0.7745 0.0773 0.066 Uiso 1 1 calc R U . . .
C91 C 0.5411(3) 0.7055(4) 0.04882(13) 0.0587(16) Uani 1 1 d . . . . .
C92 C 0.5704(2) 0.6337(4) 0.04681(13) 0.0555(16) Uani 1 1 d . . . . .
H92A H 0.5814 0.6188 0.0286 0.067 Uiso 1 1 calc R U . . .
C93 C 0.5840(2) 0.5837(4) 0.07055(12) 0.0523(15) Uani 1 1 d . . . . .
C94 C 0.5187(3) 0.7029(4) 0.12838(12) 0.0602(16) Uani 1 1 d . . . . .
H94C H 0.5103 0.7598 0.1275 0.072 Uiso 1 1 calc R U . . .
H94B H 0.5515 0.6918 0.1447 0.072 Uiso 1 1 calc R U . . .
H94A H 0.4823 0.6742 0.1314 0.072 Uiso 1 1 calc R U . . .
C95 C 0.5236(3) 0.7585(4) 0.02216(13) 0.0641(17) Uani 1 1 d . . . . .
H95C H 0.5435 0.7397 0.0061 0.077 Uiso 1 1 calc R U . . .
H95B H 0.5365 0.8129 0.0272 0.077 Uiso 1 1 calc R U . . .
H95A H 0.4796 0.7572 0.0160 0.077 Uiso 1 1 calc R U . . .
C96 C 0.6193(2) 0.5085(3) 0.06738(12) 0.0590(16) Uani 1 1 d . . . . .
H96A H 0.6023 0.4650 0.0774 0.071 Uiso 1 1 calc R U . . .
H96B H 0.6618 0.5164 0.0761 0.071 Uiso 1 1 calc R U . . .
H96C H 0.6167 0.4957 0.0465 0.071 Uiso 1 1 calc R U . . .
C97 C 0.5000 0.9109(7) 0.2500 0.112(4) Uani 1 2 d S T P . .
H97A H 0.5000 0.8547 0.2500 0.135 Uiso 1 2 calc R U P . .
C98 C 0.5507(4) 0.9505(7) 0.24700(17) 0.102(3) Uani 1 1 d . . . . .
H98A H 0.5868 0.9225 0.2455 0.123 Uiso 1 1 calc R U . . .
C99 C 0.5500(6) 1.0307(8) 0.2462(2) 0.145(5) Uani 1 1 d . . . . .
H99A H 0.5852 1.0581 0.2428 0.174 Uiso 1 1 calc R U . . .
C100 C 0.5000 1.0730(11) 0.2500 0.203(14) Uani 1 2 d S T P . .
H100 H 0.5000 1.1292 0.2500 0.243 Uiso 1 2 calc R U P . .
Na1 Na 0.32116(9) 0.55941(13) 0.08185(5) 0.0536(6) Uani 1 1 d . . . . .
Na2 Na 0.34233(9) 0.48229(13) 0.16649(4) 0.0528(6) Uani 1 1 d . . . . .
O1 O 0.22328(14) 0.6339(2) 0.13539(7) 0.0463(9) Uani 1 1 d . . . . .
O2 O 0.33786(15) 0.6344(2) 0.12410(7) 0.0487(9) Uani 1 1 d . . . . .
O3 O 0.31932(16) 0.6247(2) 0.17731(8) 0.0537(10) Uani 1 1 d D . . . .
H3 H 0.308(2) 0.633(3) 0.1958(7) 0.064 Uiso 1 1 d D U . . .
O4 O 0.25813(15) 0.4835(2) 0.13187(7) 0.0488(9) Uani 1 1 d D . . . .
H4 H 0.274(2) 0.455(3) 0.1163(8) 0.059 Uiso 1 1 d D U . . .
O5 O 0.21073(15) 0.5589(2) 0.08471(8) 0.0495(10) Uani 1 1 d D . . . .
H5 H 0.201(2) 0.6119(15) 0.0764(11) 0.059 Uiso 1 1 d D U . . .
O6 O 0.43854(14) 0.4090(2) 0.11247(7) 0.0450(9) Uani 1 1 d . . . . .
O7 O 0.31814(15) 0.4310(2) 0.09709(7) 0.0479(9) Uani 1 1 d . . . . .
O8 O 0.36111(16) 0.3513(2) 0.14394(8) 0.0528(10) Uani 1 1 d D . . . .
H8 H 0.382(2) 0.323(3) 0.1611(8) 0.063 Uiso 1 1 d D U . . .
O9 O 0.43370(15) 0.5526(2) 0.08999(7) 0.0488(9) Uani 1 1 d D . . . .
H9 H 0.444(2) 0.547(3) 0.0706(6) 0.059 Uiso 1 1 d D U . . .
O10 O 0.41399(15) 0.5366(2) 0.14284(7) 0.0472(9) Uani 1 1 d D . . . .
H10 H 0.393(2) 0.5851(19) 0.1362(11) 0.057 Uiso 1 1 d D U . . .
Si1 Si 0.29409(7) 0.66544(9) 0.14547(3) 0.0481(4) Uani 1 1 d . . . . .
Si2 Si 0.20783(7) 0.54764(10) 0.11991(3) 0.0492(4) Uani 1 1 d . . . . .
Si3 Si 0.37016(7) 0.37002(10) 0.10998(3) 0.0474(4) Uani 1 1 d . . . . .
Si4 Si 0.45391(7) 0.50242(10) 0.12051(3) 0.0475(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.416(8) . ?
C1 C2 1.429(7) . ?
C1 Si1 1.890(6) . ?
C2 C3 1.406(8) . ?
C2 C7 1.477(8) . ?
C3 C4 1.370(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.366(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.411(8) . ?
C5 H5A 0.9500 . ?
C6 C16 1.480(8) . ?
C7 C12 1.395(7) . ?
C7 C8 1.429(8) . ?
C8 C9 1.363(8) . ?
C8 C13 1.514(7) . ?
C9 C10 1.393(8) . ?
C9 H9A 0.9500 . ?
C10 C11 1.394(8) . ?
C10 C14 1.491(8) . ?
C11 C12 1.370(8) . ?
C11 H11A 0.9500 . ?
C12 C15 1.534(7) . ?
C13 H13C 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13A 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15C 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15A 0.9800 . ?
C16 C21 1.416(7) . ?
C16 C17 1.428(7) . ?
C17 C18 1.381(8) . ?
C17 C22 1.507(7) . ?
C18 C19 1.398(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.399(7) . ?
C19 C23 1.486(8) . ?
C20 C21 1.390(7) . ?
C20 Na1 3.120(6) . ?
C20 H20A 0.9500 . ?
C21 C24 1.513(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23C 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23A 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.425(7) . ?
C25 C26 1.430(7) . ?
C25 Si2 1.868(5) . ?
C26 C27 1.395(7) . ?
C26 C31 1.504(7) . ?
C27 C28 1.356(8) . ?
C27 H27A 0.9500 . ?
C28 C29 1.383(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.395(7) . ?
C29 H29A 0.9500 . ?
C30 C40 1.513(7) . ?
C31 C32 1.401(7) . ?
C31 C36 1.407(7) . ?
C32 C33 1.394(8) . ?
C32 C37 1.515(8) . ?
C33 C34 1.387(8) . ?
C33 H33A 0.9500 . ?
C34 C35 1.396(8) . ?
C34 C38 1.516(8) . ?
C35 C36 1.398(8) . ?
C35 H35A 0.9500 . ?
C36 C39 1.510(8) . ?
C37 H37C 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37A 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39C 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39A 0.9800 . ?
C40 C41 1.397(8) . ?
C40 C45 1.414(8) . ?
C41 C42 1.387(8) . ?
C41 C46 1.505(8) . ?
C42 C43 1.394(8) . ?
C42 H42A 0.9500 . ?
C43 C44 1.370(8) . ?
C43 C47 1.528(8) . ?
C44 C45 1.417(8) . ?
C44 Na2 3.026(5) . ?
C44 H44A 0.9500 . ?
C45 C48 1.456(8) . ?
C46 H46C 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46A 0.9800 . ?
C47 H47C 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47A 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C54 1.428(7) . ?
C49 C50 1.432(7) . ?
C49 Si3 1.881(6) . ?
C50 C51 1.378(7) . ?
C50 C55 1.507(7) . ?
C51 C52 1.360(8) . ?
C51 H51A 0.9500 . ?
C52 C53 1.397(8) . ?
C52 H52A 0.9500 . ?
C53 C54 1.393(7) . ?
C53 H53A 0.9500 . ?
C54 C64 1.477(8) . ?
C55 C56 1.404(7) . ?
C55 C60 1.421(7) . ?
C56 C57 1.374(7) . ?
C56 C61 1.506(7) . ?
C57 C58 1.414(7) . ?
C57 H57A 0.9500 . ?
C58 C59 1.378(7) . ?
C58 C62 1.489(7) . ?
C59 C60 1.372(7) . ?
C59 H59A 0.9500 . ?
C60 C63 1.514(7) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
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 C65 1.406(7) . ?
C64 C69 1.425(7) . ?
C65 C66 1.359(7) . ?
C65 C70 1.532(7) . ?
C66 C67 1.420(7) . ?
C66 H66A 0.9500 . ?
C67 C68 1.397(7) . ?
C67 C71 1.494(8) . ?
C68 C69 1.368(7) . ?
C68 H68A 0.9500 . ?
C69 C72 1.520(7) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71C 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71A 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.413(7) . ?
C73 C78 1.427(7) . ?
C73 Si4 1.864(5) . ?
C74 C75 1.417(7) . ?
C74 C79 1.510(7) . ?
C75 C76 1.378(7) . ?
C75 H75A 0.9500 . ?
C76 C77 1.363(7) . ?
C76 H76A 0.9500 . ?
C77 C78 1.397(7) . ?
C77 H77A 0.9500 . ?
C78 C88 1.507(7) . ?
C79 C80 1.407(7) . ?
C79 C84 1.417(7) . ?
C80 C81 1.388(7) . ?
C80 C85 1.509(8) . ?
C81 C82 1.391(8) . ?
C81 H81A 0.9500 . ?
C82 C83 1.390(8) . ?
C82 C86 1.505(7) . ?
C83 C84 1.377(7) . ?
C83 H83A 0.9500 . ?
C84 C87 1.500(7) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C93 1.392(7) . ?
C88 C89 1.404(7) . ?
C89 C90 1.393(7) . ?
C89 C94 1.505(7) . ?
C90 C91 1.391(8) . ?
C90 H90A 0.9500 . ?
C91 C92 1.391(8) . ?
C91 C95 1.522(8) . ?
C92 C93 1.380(7) . ?
C92 H92A 0.9500 . ?
C93 C96 1.517(7) . ?
C94 H94C 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94A 0.9800 . ?
C95 H95C 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95A 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.346(10) . ?
C97 C98 1.346(10) 2_655 ?
C97 H97A 0.9500 . ?
C98 C99 1.356(13) . ?
C98 H98A 0.9500 . ?
C99 C100 1.366(15) . ?
C99 H99A 0.9500 . ?
C100 C99 1.366(15) 2_655 ?
C100 H100 0.9500 . ?
Na1 O7 2.287(4) . ?
Na1 O2 2.307(4) . ?
Na1 O9 2.491(4) . ?
Na1 O5 2.500(4) . ?
Na1 Si2 3.326(2) . ?
Na1 Si4 3.350(3) . ?
Na1 Na2 4.077(3) . ?
Na2 O4 2.265(4) . ?
Na2 O10 2.280(4) . ?
Na2 O8 2.512(4) . ?
Na2 O3 2.530(4) . ?
Na2 Si3 3.370(3) . ?
Na2 Si1 3.370(3) . ?
Na2 H4 2.60(4) . ?
Na2 H10 2.61(4) . ?
O1 Si2 1.636(4) . ?
O1 Si1 1.666(4) . ?
O2 Si1 1.592(3) . ?
O3 Si1 1.639(4) . ?
O3 H3 0.945(19) . ?
O4 Si2 1.596(4) . ?
O4 H4 0.981(19) . ?
O5 Si2 1.650(4) . ?
O5 H5 0.984(14) . ?
O6 Si4 1.647(4) . ?
O6 Si3 1.655(3) . ?
O7 Si3 1.597(4) . ?
O8 Si3 1.647(4) . ?
O8 H8 0.98(2) . ?
O9 Si4 1.645(4) . ?
O9 H9 0.964(19) . ?
O10 Si4 1.583(4) . ?
O10 H10 0.97(2) . ?

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
C6 C1 C2 117.6(5) . . ?
C6 C1 Si1 117.2(4) . . ?
C2 C1 Si1 124.7(4) . . ?
C3 C2 C1 118.6(5) . . ?
C3 C2 C7 117.5(5) . . ?
C1 C2 C7 123.9(5) . . ?
C4 C3 C2 123.0(6) . . ?
C4 C3 H3A 118.5 . . ?
C2 C3 H3A 118.5 . . ?
C5 C4 C3 119.1(6) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
C4 C5 C6 121.0(6) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C5 C6 C1 120.7(6) . . ?
C5 C6 C16 115.7(5) . . ?
C1 C6 C16 123.6(5) . . ?
C12 C7 C8 117.1(5) . . ?
C12 C7 C2 122.2(5) . . ?
C8 C7 C2 120.5(5) . . ?
C9 C8 C7 119.4(5) . . ?
C9 C8 C13 121.7(5) . . ?
C7 C8 C13 118.9(5) . . ?
C8 C9 C10 123.9(6) . . ?
C8 C9 H9A 118.0 . . ?
C10 C9 H9A 118.0 . . ?
C9 C10 C11 115.7(6) . . ?
C9 C10 C14 122.2(6) . . ?
C11 C10 C14 122.0(5) . . ?
C12 C11 C10 122.4(5) . . ?
C12 C11 H11A 118.8 . . ?
C10 C11 H11A 118.8 . . ?
C11 C12 C7 121.4(5) . . ?
C11 C12 C15 120.1(5) . . ?
C7 C12 C15 118.4(5) . . ?
C8 C13 H13C 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13C C13 H13B 109.5 . . ?
C8 C13 H13A 109.5 . . ?
H13C C13 H13A 109.5 . . ?
H13B C13 H13A 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15C 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15C C15 H15B 109.5 . . ?
C12 C15 H15A 109.5 . . ?
H15C C15 H15A 109.5 . . ?
H15B C15 H15A 109.5 . . ?
C21 C16 C17 118.0(5) . . ?
C21 C16 C6 121.4(5) . . ?
C17 C16 C6 120.6(5) . . ?
C18 C17 C16 119.5(5) . . ?
C18 C17 C22 121.3(5) . . ?
C16 C17 C22 119.2(5) . . ?
C17 C18 C19 123.2(6) . . ?
C17 C18 H18A 118.4 . . ?
C19 C18 H18A 118.4 . . ?
C18 C19 C20 116.7(6) . . ?
C18 C19 C23 122.2(6) . . ?
C20 C19 C23 121.1(5) . . ?
C21 C20 C19 122.4(5) . . ?
C21 C20 Na1 84.6(3) . . ?
C19 C20 Na1 104.0(4) . . ?
C21 C20 H20A 118.8 . . ?
C19 C20 H20A 118.8 . . ?
Na1 C20 H20A 81.1 . . ?
C20 C21 C16 120.0(5) . . ?
C20 C21 C24 119.7(5) . . ?
C16 C21 C24 120.2(5) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23C 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23C C23 H23B 109.5 . . ?
C19 C23 H23A 109.5 . . ?
H23C C23 H23A 109.5 . . ?
H23B C23 H23A 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 115.9(5) . . ?
C30 C25 Si2 119.0(4) . . ?
C26 C25 Si2 124.8(4) . . ?
C27 C26 C25 120.5(5) . . ?
C27 C26 C31 115.8(5) . . ?
C25 C26 C31 123.6(4) . . ?
C28 C27 C26 121.6(6) . . ?
C28 C27 H27A 119.2 . . ?
C26 C27 H27A 119.2 . . ?
C27 C28 C29 120.3(5) . . ?
C27 C28 H28A 119.9 . . ?
C29 C28 H28A 119.9 . . ?
C28 C29 C30 119.9(5) . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C29 C30 C25 121.7(5) . . ?
C29 C30 C40 117.3(5) . . ?
C25 C30 C40 120.8(5) . . ?
C32 C31 C36 119.8(5) . . ?
C32 C31 C26 120.4(5) . . ?
C36 C31 C26 119.7(5) . . ?
C33 C32 C31 119.0(6) . . ?
C33 C32 C37 120.8(5) . . ?
C31 C32 C37 120.2(5) . . ?
C34 C33 C32 122.9(6) . . ?
C34 C33 H33A 118.6 . . ?
C32 C33 H33A 118.6 . . ?
C33 C34 C35 116.9(5) . . ?
C33 C34 C38 122.2(6) . . ?
C35 C34 C38 120.9(6) . . ?
C34 C35 C36 122.6(6) . . ?
C34 C35 H35A 118.7 . . ?
C36 C35 H35A 118.7 . . ?
C35 C36 C31 118.8(5) . . ?
C35 C36 C39 119.4(5) . . ?
C31 C36 C39 121.8(5) . . ?
C32 C37 H37C 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37C C37 H37B 109.5 . . ?
C32 C37 H37A 109.5 . . ?
H37C C37 H37A 109.5 . . ?
H37B C37 H37A 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39C 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39C C39 H39B 109.5 . . ?
C36 C39 H39A 109.5 . . ?
H39C C39 H39A 109.5 . . ?
H39B C39 H39A 109.5 . . ?
C41 C40 C45 121.1(5) . . ?
C41 C40 C30 121.0(5) . . ?
C45 C40 C30 117.9(5) . . ?
C42 C41 C40 119.1(6) . . ?
C42 C41 C46 120.6(6) . . ?
C40 C41 C46 120.2(6) . . ?
C41 C42 C43 121.8(6) . . ?
C41 C42 H42A 119.1 . . ?
C43 C42 H42A 119.1 . . ?
C44 C43 C42 118.1(6) . . ?
C44 C43 C47 121.2(6) . . ?
C42 C43 C47 120.7(6) . . ?
C43 C44 C45 123.2(6) . . ?
C43 C44 Na2 99.4(4) . . ?
C45 C44 Na2 87.3(3) . . ?
C43 C44 H44A 118.4 . . ?
C45 C44 H44A 118.4 . . ?
Na2 C44 H44A 83.0 . . ?
C40 C45 C44 116.5(5) . . ?
C40 C45 C48 122.6(6) . . ?
C44 C45 C48 120.9(6) . . ?
C41 C46 H46C 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46C C46 H46B 109.5 . . ?
C41 C46 H46A 109.5 . . ?
H46C C46 H46A 109.5 . . ?
H46B C46 H46A 109.5 . . ?
C43 C47 H47C 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47C C47 H47B 109.5 . . ?
C43 C47 H47A 109.5 . . ?
H47C C47 H47A 109.5 . . ?
H47B C47 H47A 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 116.6(5) . . ?
C54 C49 Si3 117.8(4) . . ?
C50 C49 Si3 125.2(4) . . ?
C51 C50 C49 120.3(5) . . ?
C51 C50 C55 117.2(5) . . ?
C49 C50 C55 122.5(5) . . ?
C52 C51 C50 122.6(5) . . ?
C52 C51 H51A 118.7 . . ?
C50 C51 H51A 118.7 . . ?
C51 C52 C53 119.0(6) . . ?
C51 C52 H52A 120.5 . . ?
C53 C52 H52A 120.5 . . ?
C54 C53 C52 120.7(5) . . ?
C54 C53 H53A 119.6 . . ?
C52 C53 H53A 119.6 . . ?
C53 C54 C49 120.7(5) . . ?
C53 C54 C64 116.9(5) . . ?
C49 C54 C64 122.2(5) . . ?
C56 C55 C60 119.2(5) . . ?
C56 C55 C50 121.9(5) . . ?
C60 C55 C50 118.7(5) . . ?
C57 C56 C55 120.2(5) . . ?
C57 C56 C61 120.3(5) . . ?
C55 C56 C61 119.4(5) . . ?
C56 C57 C58 122.3(5) . . ?
C56 C57 H57A 118.9 . . ?
C58 C57 H57A 118.9 . . ?
C59 C58 C57 115.0(5) . . ?
C59 C58 C62 123.3(5) . . ?
C57 C58 C62 121.6(5) . . ?
C60 C59 C58 126.1(5) . . ?
C60 C59 H59A 117.0 . . ?
C58 C59 H59A 117.0 . . ?
C59 C60 C55 117.1(5) . . ?
C59 C60 C63 122.4(5) . . ?
C55 C60 C63 120.5(5) . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C69 116.6(5) . . ?
C65 C64 C54 121.8(5) . . ?
C69 C64 C54 121.4(5) . . ?
C66 C65 C64 121.4(5) . . ?
C66 C65 C70 119.8(6) . . ?
C64 C65 C70 118.8(5) . . ?
C65 C66 C67 122.9(6) . . ?
C65 C66 H66A 118.6 . . ?
C67 C66 H66A 118.6 . . ?
C68 C67 C66 115.0(5) . . ?
C68 C67 C71 122.8(5) . . ?
C66 C67 C71 122.2(5) . . ?
C69 C68 C67 123.4(5) . . ?
C69 C68 H68A 118.3 . . ?
C67 C68 H68A 118.3 . . ?
C68 C69 C64 120.5(5) . . ?
C68 C69 C72 120.5(5) . . ?
C64 C69 C72 119.0(5) . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C71 H71C 109.5 . . ?
C67 C71 H71B 109.5 . . ?
H71C C71 H71B 109.5 . . ?
C67 C71 H71A 109.5 . . ?
H71C C71 H71A 109.5 . . ?
H71B C71 H71A 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C78 116.1(5) . . ?
C74 C73 Si4 118.0(4) . . ?
C78 C73 Si4 125.9(4) . . ?
C73 C74 C75 122.0(5) . . ?
C73 C74 C79 123.3(5) . . ?
C75 C74 C79 114.7(5) . . ?
C76 C75 C74 119.4(5) . . ?
C76 C75 H75A 120.3 . . ?
C74 C75 H75A 120.3 . . ?
C77 C76 C75 120.1(5) . . ?
C77 C76 H76A 119.9 . . ?
C75 C76 H76A 119.9 . . ?
C76 C77 C78 121.8(5) . . ?
C76 C77 H77A 119.1 . . ?
C78 C77 H77A 119.1 . . ?
C77 C78 C73 120.5(5) . . ?
C77 C78 C88 116.6(5) . . ?
C73 C78 C88 122.8(5) . . ?
C80 C79 C84 119.9(5) . . ?
C80 C79 C74 120.3(5) . . ?
C84 C79 C74 119.5(5) . . ?
C81 C80 C79 118.9(5) . . ?
C81 C80 C85 119.7(5) . . ?
C79 C80 C85 121.3(5) . . ?
C80 C81 C82 121.9(5) . . ?
C80 C81 H81A 119.1 . . ?
C82 C81 H81A 119.1 . . ?
C83 C82 C81 118.3(5) . . ?
C83 C82 C86 122.5(6) . . ?
C81 C82 C86 119.3(5) . . ?
C84 C83 C82 122.2(6) . . ?
C84 C83 H83A 118.9 . . ?
C82 C83 H83A 118.9 . . ?
C83 C84 C79 118.8(5) . . ?
C83 C84 C87 121.3(5) . . ?
C79 C84 C87 119.8(5) . . ?
C80 C85 H85A 109.5 . . ?
C80 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C80 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C82 C86 H86A 109.5 . . ?
C82 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C82 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C93 C88 C89 120.7(5) . . ?
C93 C88 C78 120.0(5) . . ?
C89 C88 C78 118.9(5) . . ?
C90 C89 C88 118.2(5) . . ?
C90 C89 C94 118.9(5) . . ?
C88 C89 C94 122.9(5) . . ?
C91 C90 C89 121.8(5) . . ?
C91 C90 H90A 119.1 . . ?
C89 C90 H90A 119.1 . . ?
C90 C91 C92 118.2(6) . . ?
C90 C91 C95 120.4(6) . . ?
C92 C91 C95 121.4(5) . . ?
C93 C92 C91 121.8(5) . . ?
C93 C92 H92A 119.1 . . ?
C91 C92 H92A 119.1 . . ?
C92 C93 C88 119.1(5) . . ?
C92 C93 C96 119.2(5) . . ?
C88 C93 C96 121.7(5) . . ?
C89 C94 H94C 109.5 . . ?
C89 C94 H94B 109.5 . . ?
H94C C94 H94B 109.5 . . ?
C89 C94 H94A 109.5 . . ?
H94C C94 H94A 109.5 . . ?
H94B C94 H94A 109.5 . . ?
C91 C95 H95C 109.5 . . ?
C91 C95 H95B 109.5 . . ?
H95C C95 H95B 109.5 . . ?
C91 C95 H95A 109.5 . . ?
H95C C95 H95A 109.5 . . ?
H95B C95 H95A 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 C98 120.3(12) . 2_655 ?
C98 C97 H97A 119.9 . . ?
C98 C97 H97A 119.9 2_655 . ?
C97 C98 C99 119.7(10) . . ?
C97 C98 H98A 120.2 . . ?
C99 C98 H98A 120.2 . . ?
C98 C99 C100 121.7(13) . . ?
C98 C99 H99A 119.1 . . ?
C100 C99 H99A 119.1 . . ?
C99 C100 C99 116.8(17) 2_655 . ?
C99 C100 H100 121.6 2_655 . ?
C99 C100 H100 121.6 . . ?
O7 Na1 O2 105.65(15) . . ?
O7 Na1 O9 89.44(14) . . ?
O2 Na1 O9 83.04(13) . . ?
O7 Na1 O5 84.29(13) . . ?
O2 Na1 O5 88.91(13) . . ?
O9 Na1 O5 168.10(14) . . ?
O7 Na1 C20 158.17(17) . . ?
O2 Na1 C20 88.90(16) . . ?
O9 Na1 C20 108.75(15) . . ?
O5 Na1 C20 79.73(14) . . ?
O7 Na1 Si2 73.52(10) . . ?
O2 Na1 Si2 67.44(9) . . ?
O9 Na1 Si2 139.47(11) . . ?
O5 Na1 Si2 28.69(9) . . ?
C20 Na1 Si2 98.18(12) . . ?
O7 Na1 Si4 68.37(10) . . ?
O2 Na1 Si4 72.57(11) . . ?
O9 Na1 Si4 28.10(8) . . ?
O5 Na1 Si4 140.42(11) . . ?
C20 Na1 Si4 132.68(13) . . ?
Si2 Na1 Si4 112.90(7) . . ?
O7 Na1 Na2 53.52(10) . . ?
O2 Na1 Na2 52.13(10) . . ?
O9 Na1 Na2 83.43(10) . . ?
O5 Na1 Na2 84.71(10) . . ?
C20 Na1 Na2 138.29(13) . . ?
Si2 Na1 Na2 56.72(5) . . ?
Si4 Na1 Na2 56.18(5) . . ?
O4 Na2 O10 103.20(14) . . ?
O4 Na2 O8 83.77(14) . . ?
O10 Na2 O8 88.65(13) . . ?
O4 Na2 O3 87.60(14) . . ?
O10 Na2 O3 83.93(13) . . ?
O8 Na2 O3 167.05(15) . . ?
O4 Na2 C44 88.88(16) . . ?
O10 Na2 C44 161.73(18) . . ?
O8 Na2 C44 106.48(16) . . ?
O3 Na2 C44 82.93(15) . . ?
O4 Na2 Si3 72.31(10) . . ?
O10 Na2 Si3 67.65(10) . . ?
O8 Na2 Si3 27.96(9) . . ?
O3 Na2 Si3 139.41(11) . . ?
C44 Na2 Si3 129.91(15) . . ?
O4 Na2 Si1 66.28(11) . . ?
O10 Na2 Si1 73.12(11) . . ?
O8 Na2 Si1 139.28(12) . . ?
O3 Na2 Si1 27.90(9) . . ?
C44 Na2 Si1 100.11(13) . . ?
Si3 Na2 Si1 112.68(7) . . ?
O4 Na2 Na1 50.75(9) . . ?
O10 Na2 Na1 52.46(10) . . ?
O8 Na2 Na1 83.37(10) . . ?
O3 Na2 Na1 83.69(10) . . ?
C44 Na2 Na1 137.84(14) . . ?
Si3 Na2 Na1 56.16(5) . . ?
Si1 Na2 Na1 56.52(5) . . ?
O4 Na2 H4 21.9(7) . . ?
O10 Na2 H4 90.1(10) . . ?
O8 Na2 H4 65.6(9) . . ?
O3 Na2 H4 103.7(9) . . ?
C44 Na2 H4 105.3(9) . . ?
Si3 Na2 H4 50.6(7) . . ?
Si1 Na2 H4 78.0(10) . . ?
Na1 Na2 H4 40.8(11) . . ?
O4 Na2 H10 90.0(10) . . ?
O10 Na2 H10 21.6(7) . . ?
O8 Na2 H10 104.4(9) . . ?
O3 Na2 H10 65.9(9) . . ?
C44 Na2 H10 148.8(9) . . ?
Si3 Na2 H10 78.9(10) . . ?
Si1 Na2 H10 51.6(7) . . ?
Na1 Na2 H10 42.5(11) . . ?
H4 Na2 H10 83.3(15) . . ?
Si2 O1 Si1 122.1(2) . . ?
Si1 O2 Na1 132.6(2) . . ?
Si1 O3 Na2 105.88(19) . . ?
Si1 O3 H3 130(3) . . ?
Na2 O3 H3 115(3) . . ?
Si2 O4 Na2 135.2(2) . . ?
Si2 O4 H4 114(3) . . ?
Na2 O4 H4 99(3) . . ?
Si2 O5 Na1 104.64(18) . . ?
Si2 O5 H5 117(3) . . ?
Na1 O5 H5 97(3) . . ?
Si4 O6 Si3 123.7(2) . . ?
Si3 O7 Na1 132.2(2) . . ?
Si3 O8 Na2 106.38(19) . . ?
Si3 O8 H8 139(3) . . ?
Na2 O8 H8 101(3) . . ?
Si4 O9 Na1 106.39(16) . . ?
Si4 O9 H9 133(3) . . ?
Na1 O9 H9 104(3) . . ?
Si4 O10 Na2 133.2(2) . . ?
Si4 O10 H10 114(3) . . ?
Na2 O10 H10 98(3) . . ?
O2 Si1 O3 105.20(19) . . ?
O2 Si1 O1 112.15(19) . . ?
O3 Si1 O1 106.76(18) . . ?
O2 Si1 C1 109.2(2) . . ?
O3 Si1 C1 113.3(2) . . ?
O1 Si1 C1 110.1(2) . . ?
O2 Si1 Na2 71.01(14) . . ?
O3 Si1 Na2 46.23(14) . . ?
O1 Si1 Na2 91.84(14) . . ?
C1 Si1 Na2 155.1(2) . . ?
O4 Si2 O1 111.59(19) . . ?
O4 Si2 O5 106.23(19) . . ?
O1 Si2 O5 106.8(2) . . ?
O4 Si2 C25 109.1(2) . . ?
O1 Si2 C25 110.7(2) . . ?
O5 Si2 C25 112.4(2) . . ?
O4 Si2 Na1 70.52(13) . . ?
O1 Si2 Na1 93.04(12) . . ?
O5 Si2 Na1 46.67(13) . . ?
C25 Si2 Na1 153.53(18) . . ?
O7 Si3 O8 106.41(19) . . ?
O7 Si3 O6 112.33(19) . . ?
O8 Si3 O6 105.57(19) . . ?
O7 Si3 C49 108.9(2) . . ?
O8 Si3 C49 114.3(2) . . ?
O6 Si3 C49 109.3(2) . . ?
O7 Si3 Na2 73.05(14) . . ?
O8 Si3 Na2 45.66(14) . . ?
O6 Si3 Na2 90.55(13) . . ?
C49 Si3 Na2 156.43(17) . . ?
O10 Si4 O9 105.44(19) . . ?
O10 Si4 O6 112.19(18) . . ?
O9 Si4 O6 106.5(2) . . ?
O10 Si4 C73 111.5(2) . . ?
O9 Si4 C73 114.4(2) . . ?
O6 Si4 C73 106.9(2) . . ?
O10 Si4 Na1 72.24(14) . . ?
O9 Si4 Na1 45.51(12) . . ?
O6 Si4 Na1 91.21(14) . . ?
C73 Si4 Na1 157.35(19) . . ?

_refine_diff_density_max         0.227
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.055


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene'
_chemical_properties_physical    'Air-sensitive, Hygroscopic'
