# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_sc0890
_database_code_depnum_ccdc_archive 'CCDC 1027184'
_audit_update_record             
;
2014-10-01 deposited with the CCDC.
2015-03-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C26 H40 O5 Si'
_chemical_formula_moiety         'C26 H40 O5 Si'
_chemical_formula_weight         460.68
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   6.7367(3)
_cell_length_b                   22.9731(7)
_cell_length_c                   16.5877(12)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.862(7)
_cell_angle_gamma                90.0000
_cell_volume                     2566.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5308
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      68.17
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000.00
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_T_max  0.989

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku VariMax with RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            30321
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_full        68.24
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             8872
_reflns_number_gt                7396
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1057
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8872
_refine_ls_number_parameters     580
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0502P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  4070 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.03(3)

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.2541 0.3302
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.12607(13) 0.13584(4) 0.96587(4) 0.0350(2) Uani 1.0 2 d . . .
Si2 Si 0.56912(13) 0.32201(4) 0.18795(4) 0.0363(2) Uani 1.0 2 d . . .
O1 O 0.2137(3) 0.09606(8) 0.89190(11) 0.0377(5) Uani 1.0 2 d . . .
O2 O 0.0604(3) 0.19786(8) 0.49838(11) 0.0355(5) Uani 1.0 2 d . . .
O3 O 0.4114(3) 0.19080(7) 0.41483(11) 0.0323(5) Uani 1.0 2 d . . .
O4 O 0.4868(3) -0.00813(8) 0.34094(11) 0.0370(5) Uani 1.0 2 d . . .
O5 O 0.4885(3) -0.01211(7) 0.62183(10) 0.0304(5) Uani 1.0 2 d . . .
O6 O 0.6699(3) 0.35559(8) 0.26604(10) 0.0369(5) Uani 1.0 2 d . . .
O7 O 0.5523(3) 0.24219(8) 0.65721(11) 0.0369(5) Uani 1.0 2 d . . .
O8 O 0.9047(3) 0.24946(7) 0.74384(11) 0.0345(5) Uani 1.0 2 d . . .
O9 O 0.9975(4) 0.44960(9) 0.80519(12) 0.0451(6) Uani 1.0 2 d . . .
O10 O 0.9730(3) 0.45154(8) 0.53572(11) 0.0326(5) Uani 1.0 2 d . . .
C1 C 0.2791(5) 0.11712(12) 0.81551(15) 0.0322(7) Uani 1.0 2 d . . .
C2 C 0.1144(4) 0.11022(12) 0.75291(15) 0.0297(7) Uani 1.0 2 d . . .
C3 C 0.1890(4) 0.12582(11) 0.66894(15) 0.0261(6) Uani 1.0 2 d . . .
C4 C 0.0217(4) 0.12870(12) 0.60476(15) 0.0289(7) Uani 1.0 2 d . . .
C5 C 0.1072(4) 0.15085(11) 0.52770(16) 0.0267(6) Uani 1.0 2 d . . .
C6 C 0.2674(4) 0.11201(11) 0.49425(15) 0.0240(6) Uani 1.0 2 d . . .
C7 C 0.3463(4) 0.13205(11) 0.41096(15) 0.0272(6) Uani 1.0 2 d . . .
C8 C 0.1853(4) 0.12121(12) 0.34575(16) 0.0296(7) Uani 1.0 2 d . . .
C9 C 0.2036(4) 0.05652(12) 0.32486(16) 0.0307(7) Uani 1.0 2 d . . .
C10 C 0.4134(5) 0.03958(12) 0.34844(15) 0.0280(7) Uani 1.0 2 d . . .
C11 C 0.5217(4) 0.09334(12) 0.38276(16) 0.0287(7) Uani 1.0 2 d . . .
C12 C 0.6266(5) 0.12097(13) 0.30984(16) 0.0351(7) Uani 1.0 2 d . . .
C13 C 0.6756(4) 0.07951(12) 0.44908(15) 0.0285(6) Uani 1.0 2 d . . .
C14 C 0.5792(4) 0.06074(12) 0.52551(15) 0.0268(6) Uani 1.0 2 d . . .
C15 C 0.5943(4) 0.00811(12) 0.55739(15) 0.0304(7) Uani 1.0 2 d . . .
C16 C 0.3150(4) 0.02235(11) 0.63911(16) 0.0279(6) Uani 1.0 2 d . . .
C17 C 0.3658(4) 0.08744(11) 0.64325(15) 0.0247(6) Uani 1.0 2 d . . .
C18 C 0.4376(4) 0.10517(11) 0.55908(15) 0.0246(6) Uani 1.0 2 d . . .
C19 C 0.5330(4) 0.09686(11) 0.70720(15) 0.0276(6) Uani 1.0 2 d . . .
C20 C 0.4649(4) 0.08271(12) 0.79281(16) 0.0311(7) Uani 1.0 2 d . . .
C21 C -0.1028(5) 0.17491(14) 0.93415(17) 0.0433(8) Uani 1.0 2 d . . .
C22 C 0.3147(6) 0.19021(15) 0.99805(19) 0.0506(9) Uani 1.0 2 d . . .
C23 C 0.0747(5) 0.08104(13) 1.04692(17) 0.0392(8) Uani 1.0 2 d . . .
C24 C -0.0577(6) 0.03176(15) 1.0121(2) 0.0558(10) Uani 1.0 2 d . . .
C25 C 0.2716(5) 0.05450(14) 1.07887(19) 0.0499(9) Uani 1.0 2 d . . .
C26 C -0.0351(5) 0.10988(15) 1.11770(18) 0.0519(9) Uani 1.0 2 d . . .
C27 C 0.7430(5) 0.32972(12) 0.33915(15) 0.0331(7) Uani 1.0 2 d . . .
C28 C 0.5850(4) 0.33328(12) 0.40365(15) 0.0302(7) Uani 1.0 2 d . . .
C29 C 0.6684(4) 0.31449(12) 0.48624(15) 0.0269(6) Uani 1.0 2 d . . .
C30 C 0.5061(4) 0.31108(12) 0.55080(15) 0.0297(7) Uani 1.0 2 d . . .
C31 C 0.5977(4) 0.28880(12) 0.62751(16) 0.0284(7) Uani 1.0 2 d . . .
C32 C 0.7620(4) 0.32747(12) 0.66136(15) 0.0270(6) Uani 1.0 2 d . . .
C33 C 0.8440(4) 0.30887(11) 0.74511(15) 0.0286(7) Uani 1.0 2 d . . .
C34 C 0.6874(4) 0.32232(13) 0.80962(15) 0.0335(7) Uani 1.0 2 d . . .
C35 C 0.7123(5) 0.38729(13) 0.82727(17) 0.0378(8) Uani 1.0 2 d . . .
C36 C 0.9208(5) 0.40178(13) 0.80215(16) 0.0351(7) Uani 1.0 2 d . . .
C37 C 1.0239(4) 0.34715(12) 0.77231(16) 0.0320(7) Uani 1.0 2 d . . .
C38 C 1.1305(5) 0.32059(14) 0.84654(16) 0.0383(7) Uani 1.0 2 d . . .
C39 C 1.1745(4) 0.35865(13) 0.70683(16) 0.0316(7) Uani 1.0 2 d . . .
C40 C 1.0723(4) 0.37720(11) 0.62949(16) 0.0277(6) Uani 1.0 2 d . . .
C41 C 1.0848(4) 0.43045(12) 0.59978(16) 0.0316(7) Uani 1.0 2 d . . .
C42 C 0.7978(4) 0.41731(11) 0.51982(16) 0.0276(6) Uani 1.0 2 d . . .
C43 C 0.8478(4) 0.35216(11) 0.51258(15) 0.0255(6) Uani 1.0 2 d . . .
C44 C 0.9263(4) 0.33330(11) 0.59683(15) 0.0264(6) Uani 1.0 2 d . . .
C45 C 1.0077(4) 0.34409(11) 0.44837(15) 0.0284(7) Uani 1.0 2 d . . .
C46 C 0.9326(4) 0.36147(12) 0.36402(15) 0.0306(7) Uani 1.0 2 d . . .
C47 C 0.3658(5) 0.27258(13) 0.21978(18) 0.0436(8) Uani 1.0 2 d . . .
C48 C 0.7604(6) 0.27810(16) 0.1361(2) 0.0612(11) Uani 1.0 2 d . . .
C49 C 0.4737(5) 0.38371(14) 0.12299(18) 0.0459(9) Uani 1.0 2 d . . .
C50 C 0.3221(6) 0.42008(15) 0.1702(2) 0.0563(10) Uani 1.0 2 d . . .
C51 C 0.6478(7) 0.42416(16) 0.1008(2) 0.0644(11) Uani 1.0 2 d . . .
C52 C 0.3746(6) 0.36025(16) 0.0461(2) 0.0646(11) Uani 1.0 2 d . . .
H1 H 0.3140 0.1593 0.8206 0.0386 Uiso 1.0 2 calc R . .
H2A H 0.0018 0.1359 0.7667 0.0356 Uiso 1.0 2 calc R . .
H2B H 0.0663 0.0695 0.7530 0.0356 Uiso 1.0 2 calc R . .
H3A H 0.2426 0.1663 0.6735 0.0313 Uiso 1.0 2 calc R . .
H3 H 0.3171 0.2122 0.4292 0.0387 Uiso 1.0 2 calc R . .
H4A H -0.0360 0.0895 0.5962 0.0347 Uiso 1.0 2 calc R . .
H4B H -0.0848 0.1551 0.6230 0.0347 Uiso 1.0 2 calc R . .
H6 H 0.2071 0.0726 0.4862 0.0288 Uiso 1.0 2 calc R . .
H8A H 0.0517 0.1300 0.3667 0.0355 Uiso 1.0 2 calc R . .
H8B H 0.2087 0.1457 0.2977 0.0355 Uiso 1.0 2 calc R . .
H8 H 0.8137 0.2290 0.7234 0.0414 Uiso 1.0 2 calc R . .
H9A H 0.1064 0.0333 0.3554 0.0368 Uiso 1.0 2 calc R . .
H9B H 0.1798 0.0502 0.2665 0.0368 Uiso 1.0 2 calc R . .
H12A H 0.7241 0.0935 0.2886 0.0421 Uiso 1.0 2 calc R . .
H12B H 0.6942 0.1568 0.3270 0.0421 Uiso 1.0 2 calc R . .
H12C H 0.5280 0.1301 0.2677 0.0421 Uiso 1.0 2 calc R . .
H13A H 0.7645 0.0482 0.4303 0.0342 Uiso 1.0 2 calc R . .
H13B H 0.7576 0.1145 0.4598 0.0342 Uiso 1.0 2 calc R . .
H15 H 0.6862 -0.0179 0.5337 0.0364 Uiso 1.0 2 calc R . .
H16A H 0.2593 0.0098 0.6912 0.0335 Uiso 1.0 2 calc R . .
H16B H 0.2128 0.0158 0.5966 0.0335 Uiso 1.0 2 calc R . .
H18 H 0.5090 0.1432 0.5640 0.0295 Uiso 1.0 2 calc R . .
H19A H 0.6476 0.0718 0.6939 0.0331 Uiso 1.0 2 calc R . .
H19B H 0.5777 0.1379 0.7052 0.0331 Uiso 1.0 2 calc R . .
H20A H 0.4364 0.0405 0.7967 0.0373 Uiso 1.0 2 calc R . .
H20B H 0.5735 0.0919 0.8316 0.0373 Uiso 1.0 2 calc R . .
H21A H -0.2047 0.1466 0.9179 0.0520 Uiso 1.0 2 calc R . .
H21B H -0.0736 0.2005 0.8885 0.0520 Uiso 1.0 2 calc R . .
H21C H -0.1512 0.1983 0.9792 0.0520 Uiso 1.0 2 calc R . .
H22A H 0.3457 0.2157 0.9525 0.0607 Uiso 1.0 2 calc R . .
H22B H 0.4355 0.1701 1.0163 0.0607 Uiso 1.0 2 calc R . .
H22C H 0.2625 0.2136 1.0424 0.0607 Uiso 1.0 2 calc R . .
H24A H -0.1841 0.0482 0.9929 0.0669 Uiso 1.0 2 calc R . .
H24B H -0.0830 0.0029 1.0543 0.0669 Uiso 1.0 2 calc R . .
H24C H 0.0100 0.0130 0.9672 0.0669 Uiso 1.0 2 calc R . .
H25A H 0.2429 0.0248 1.1195 0.0599 Uiso 1.0 2 calc R . .
H25B H 0.3537 0.0852 1.1032 0.0599 Uiso 1.0 2 calc R . .
H25C H 0.3429 0.0366 1.0341 0.0599 Uiso 1.0 2 calc R . .
H26A H -0.0596 0.0808 1.1596 0.0623 Uiso 1.0 2 calc R . .
H26B H -0.1619 0.1258 1.0982 0.0623 Uiso 1.0 2 calc R . .
H26C H 0.0468 0.1414 1.1402 0.0623 Uiso 1.0 2 calc R . .
H27 H 0.7748 0.2879 0.3288 0.0397 Uiso 1.0 2 calc R . .
H28A H 0.4719 0.3078 0.3884 0.0363 Uiso 1.0 2 calc R . .
H28B H 0.5352 0.3737 0.4071 0.0363 Uiso 1.0 2 calc R . .
H29 H 0.7198 0.2740 0.4794 0.0323 Uiso 1.0 2 calc R . .
H30A H 0.4484 0.3501 0.5597 0.0356 Uiso 1.0 2 calc R . .
H30B H 0.3985 0.2846 0.5325 0.0356 Uiso 1.0 2 calc R . .
H32 H 0.7032 0.3671 0.6682 0.0324 Uiso 1.0 2 calc R . .
H34A H 0.5519 0.3139 0.7889 0.0403 Uiso 1.0 2 calc R . .
H34B H 0.7120 0.2989 0.8589 0.0403 Uiso 1.0 2 calc R . .
H35A H 0.6141 0.4104 0.7959 0.0453 Uiso 1.0 2 calc R . .
H35B H 0.6946 0.3953 0.8854 0.0453 Uiso 1.0 2 calc R . .
H38A H 1.0329 0.3117 0.8880 0.0460 Uiso 1.0 2 calc R . .
H38B H 1.2280 0.3484 0.8680 0.0460 Uiso 1.0 2 calc R . .
H38C H 1.1984 0.2847 0.8308 0.0460 Uiso 1.0 2 calc R . .
H39A H 1.2674 0.3896 0.7249 0.0380 Uiso 1.0 2 calc R . .
H39B H 1.2526 0.3229 0.6972 0.0380 Uiso 1.0 2 calc R . .
H41 H 1.1780 0.4562 0.6244 0.0379 Uiso 1.0 2 calc R . .
H42A H 0.7336 0.4308 0.4691 0.0331 Uiso 1.0 2 calc R . .
H42B H 0.7025 0.4230 0.5640 0.0331 Uiso 1.0 2 calc R . .
H44 H 0.9953 0.2950 0.5916 0.0317 Uiso 1.0 2 calc R . .
H45A H 1.1250 0.3681 0.4629 0.0341 Uiso 1.0 2 calc R . .
H45B H 1.0500 0.3028 0.4476 0.0341 Uiso 1.0 2 calc R . .
H46A H 0.9078 0.4039 0.3629 0.0368 Uiso 1.0 2 calc R . .
H46B H 1.0370 0.3529 0.3244 0.0368 Uiso 1.0 2 calc R . .
H47A H 0.2626 0.2953 0.2464 0.0524 Uiso 1.0 2 calc R . .
H47B H 0.4191 0.2434 0.2573 0.0524 Uiso 1.0 2 calc R . .
H47C H 0.3086 0.2530 0.1723 0.0524 Uiso 1.0 2 calc R . .
H48A H 0.8148 0.2490 0.1735 0.0735 Uiso 1.0 2 calc R . .
H48B H 0.8673 0.3037 0.1181 0.0735 Uiso 1.0 2 calc R . .
H48C H 0.7000 0.2585 0.0894 0.0735 Uiso 1.0 2 calc R . .
H50A H 0.2080 0.3957 0.1837 0.0676 Uiso 1.0 2 calc R . .
H50B H 0.2772 0.4530 0.1371 0.0676 Uiso 1.0 2 calc R . .
H50C H 0.3847 0.4347 0.2199 0.0676 Uiso 1.0 2 calc R . .
H51A H 0.5974 0.4568 0.0684 0.0773 Uiso 1.0 2 calc R . .
H51B H 0.7452 0.4023 0.0697 0.0773 Uiso 1.0 2 calc R . .
H51C H 0.7111 0.4391 0.1502 0.0773 Uiso 1.0 2 calc R . .
H52A H 0.4718 0.3383 0.0151 0.0775 Uiso 1.0 2 calc R . .
H52B H 0.3241 0.3928 0.0137 0.0775 Uiso 1.0 2 calc R . .
H52C H 0.2643 0.3346 0.0605 0.0775 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, 2006)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Si1 O1 1.647(2) yes . .
Si1 C21 1.854(4) yes . .
Si1 C22 1.854(4) yes . .
Si1 C23 1.878(3) yes . .
Si2 O6 1.6455(19) yes . .
Si2 C47 1.862(4) yes . .
Si2 C48 1.858(4) yes . .
Si2 C49 1.887(4) yes . .
O1 C1 1.432(4) yes . .
O2 C5 1.224(4) yes . .
O3 C7 1.420(3) yes . .
O4 C10 1.210(4) yes . .
O5 C15 1.375(3) yes . .
O5 C16 1.444(4) yes . .
O6 C27 1.431(3) yes . .
O7 C31 1.220(4) yes . .
O8 C33 1.425(3) yes . .
O9 C36 1.215(4) yes . .
O10 C41 1.381(4) yes . .
O10 C42 1.439(4) yes . .
C1 C2 1.516(4) yes . .
C1 C20 1.532(4) yes . .
C2 C3 1.530(4) yes . .
C3 C4 1.540(4) yes . .
C3 C17 1.547(4) yes . .
C4 C5 1.499(4) yes . .
C5 C6 1.512(4) yes . .
C6 C7 1.557(4) yes . .
C6 C18 1.568(4) yes . .
C7 C8 1.540(4) yes . .
C7 C11 1.557(4) yes . .
C8 C9 1.531(4) yes . .
C9 C10 1.511(4) yes . .
C10 C11 1.539(4) yes . .
C11 C12 1.546(4) yes . .
C11 C13 1.533(4) yes . .
C13 C14 1.497(4) yes . .
C14 C15 1.323(4) yes . .
C14 C18 1.509(4) yes . .
C16 C17 1.535(4) yes . .
C17 C18 1.539(4) yes . .
C17 C19 1.551(4) yes . .
C19 C20 1.534(4) yes . .
C23 C24 1.548(5) yes . .
C23 C25 1.546(5) yes . .
C23 C26 1.546(5) yes . .
C27 C28 1.523(4) yes . .
C27 C46 1.523(4) yes . .
C28 C29 1.535(4) yes . .
C29 C30 1.544(4) yes . .
C29 C43 1.544(4) yes . .
C30 C31 1.496(4) yes . .
C31 C32 1.520(4) yes . .
C32 C33 1.547(4) yes . .
C32 C44 1.557(4) yes . .
C33 C34 1.545(4) yes . .
C33 C37 1.559(4) yes . .
C34 C35 1.530(5) yes . .
C35 C36 1.509(5) yes . .
C36 C37 1.521(4) yes . .
C37 C38 1.542(4) yes . .
C37 C39 1.521(4) yes . .
C39 C40 1.508(4) yes . .
C40 C41 1.322(4) yes . .
C40 C44 1.504(4) yes . .
C42 C43 1.539(4) yes . .
C43 C44 1.549(4) yes . .
C43 C45 1.537(4) yes . .
C45 C46 1.534(4) yes . .
C49 C50 1.543(5) yes . .
C49 C51 1.545(6) yes . .
C49 C52 1.528(5) yes . .
O3 H3 0.840 no . .
O8 H8 0.840 no . .
C1 H1 1.000 no . .
C2 H2A 0.990 no . .
C2 H2B 0.990 no . .
C3 H3A 1.000 no . .
C4 H4A 0.990 no . .
C4 H4B 0.990 no . .
C6 H6 1.000 no . .
C8 H8A 0.990 no . .
C8 H8B 0.990 no . .
C9 H9A 0.990 no . .
C9 H9B 0.990 no . .
C12 H12A 0.980 no . .
C12 H12B 0.980 no . .
C12 H12C 0.980 no . .
C13 H13A 0.990 no . .
C13 H13B 0.990 no . .
C15 H15 0.950 no . .
C16 H16A 0.990 no . .
C16 H16B 0.990 no . .
C18 H18 1.000 no . .
C19 H19A 0.990 no . .
C19 H19B 0.990 no . .
C20 H20A 0.990 no . .
C20 H20B 0.990 no . .
C21 H21A 0.980 no . .
C21 H21B 0.980 no . .
C21 H21C 0.980 no . .
C22 H22A 0.980 no . .
C22 H22B 0.980 no . .
C22 H22C 0.980 no . .
C24 H24A 0.980 no . .
C24 H24B 0.980 no . .
C24 H24C 0.980 no . .
C25 H25A 0.980 no . .
C25 H25B 0.980 no . .
C25 H25C 0.980 no . .
C26 H26A 0.980 no . .
C26 H26B 0.980 no . .
C26 H26C 0.980 no . .
C27 H27 1.000 no . .
C28 H28A 0.990 no . .
C28 H28B 0.990 no . .
C29 H29 1.000 no . .
C30 H30A 0.990 no . .
C30 H30B 0.990 no . .
C32 H32 1.000 no . .
C34 H34A 0.990 no . .
C34 H34B 0.990 no . .
C35 H35A 0.990 no . .
C35 H35B 0.990 no . .
C38 H38A 0.980 no . .
C38 H38B 0.980 no . .
C38 H38C 0.980 no . .
C39 H39A 0.990 no . .
C39 H39B 0.990 no . .
C41 H41 0.950 no . .
C42 H42A 0.990 no . .
C42 H42B 0.990 no . .
C44 H44 1.000 no . .
C45 H45A 0.990 no . .
C45 H45B 0.990 no . .
C46 H46A 0.990 no . .
C46 H46B 0.990 no . .
C47 H47A 0.980 no . .
C47 H47B 0.980 no . .
C47 H47C 0.980 no . .
C48 H48A 0.980 no . .
C48 H48B 0.980 no . .
C48 H48C 0.980 no . .
C50 H50A 0.980 no . .
C50 H50B 0.980 no . .
C50 H50C 0.980 no . .
C51 H51A 0.980 no . .
C51 H51B 0.980 no . .
C51 H51C 0.980 no . .
C52 H52A 0.980 no . .
C52 H52B 0.980 no . .
C52 H52C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Si1 C21 111.31(12) yes . . .
O1 Si1 C22 109.66(13) yes . . .
O1 Si1 C23 103.50(12) yes . . .
C21 Si1 C22 108.60(16) yes . . .
C21 Si1 C23 111.49(14) yes . . .
C22 Si1 C23 112.23(14) yes . . .
O6 Si2 C47 111.06(12) yes . . .
O6 Si2 C48 109.76(14) yes . . .
O6 Si2 C49 103.31(13) yes . . .
C47 Si2 C48 108.57(16) yes . . .
C47 Si2 C49 111.98(15) yes . . .
C48 Si2 C49 112.09(15) yes . . .
Si1 O1 C1 126.18(17) yes . . .
C15 O5 C16 113.57(19) yes . . .
Si2 O6 C27 127.22(17) yes . . .
C41 O10 C42 112.7(2) yes . . .
O1 C1 C2 109.8(3) yes . . .
O1 C1 C20 107.8(2) yes . . .
C2 C1 C20 111.7(3) yes . . .
C1 C2 C3 110.6(3) yes . . .
C2 C3 C4 113.1(3) yes . . .
C2 C3 C17 112.5(2) yes . . .
C4 C3 C17 113.1(2) yes . . .
C3 C4 C5 108.5(3) yes . . .
O2 C5 C4 122.6(3) yes . . .
O2 C5 C6 123.8(3) yes . . .
C4 C5 C6 113.5(3) yes . . .
C5 C6 C7 113.9(2) yes . . .
C5 C6 C18 109.0(2) yes . . .
C7 C6 C18 112.5(2) yes . . .
O3 C7 C6 110.5(2) yes . . .
O3 C7 C8 113.5(2) yes . . .
O3 C7 C11 108.7(2) yes . . .
C6 C7 C8 109.2(2) yes . . .
C6 C7 C11 111.6(2) yes . . .
C8 C7 C11 103.1(2) yes . . .
C7 C8 C9 104.9(2) yes . . .
C8 C9 C10 105.6(3) yes . . .
O4 C10 C9 126.1(3) yes . . .
O4 C10 C11 124.9(3) yes . . .
C9 C10 C11 109.0(3) yes . . .
C7 C11 C10 102.2(2) yes . . .
C7 C11 C12 111.0(3) yes . . .
C7 C11 C13 114.3(3) yes . . .
C10 C11 C12 105.1(3) yes . . .
C10 C11 C13 114.3(3) yes . . .
C12 C11 C13 109.5(2) yes . . .
C11 C13 C14 111.7(3) yes . . .
C13 C14 C15 124.8(3) yes . . .
C13 C14 C18 113.7(3) yes . . .
C15 C14 C18 121.1(3) yes . . .
O5 C15 C14 125.6(3) yes . . .
O5 C16 C17 111.3(2) yes . . .
C3 C17 C16 113.3(2) yes . . .
C3 C17 C18 110.7(2) yes . . .
C3 C17 C19 106.6(2) yes . . .
C16 C17 C18 106.9(2) yes . . .
C16 C17 C19 109.0(2) yes . . .
C18 C17 C19 110.4(2) yes . . .
C6 C18 C14 105.9(2) yes . . .
C6 C18 C17 114.4(2) yes . . .
C14 C18 C17 111.4(2) yes . . .
C17 C19 C20 112.3(3) yes . . .
C1 C20 C19 112.0(3) yes . . .
Si1 C23 C24 109.6(2) yes . . .
Si1 C23 C25 110.1(2) yes . . .
Si1 C23 C26 110.6(2) yes . . .
C24 C23 C25 109.0(3) yes . . .
C24 C23 C26 108.5(3) yes . . .
C25 C23 C26 109.0(3) yes . . .
O6 C27 C28 109.8(3) yes . . .
O6 C27 C46 107.9(2) yes . . .
C28 C27 C46 112.1(3) yes . . .
C27 C28 C29 111.2(3) yes . . .
C28 C29 C30 112.3(3) yes . . .
C28 C29 C43 111.7(3) yes . . .
C30 C29 C43 113.0(2) yes . . .
C29 C30 C31 108.7(3) yes . . .
O7 C31 C30 122.8(3) yes . . .
O7 C31 C32 123.3(3) yes . . .
C30 C31 C32 113.8(3) yes . . .
C31 C32 C33 114.7(3) yes . . .
C31 C32 C44 108.5(2) yes . . .
C33 C32 C44 113.2(2) yes . . .
O8 C33 C32 110.5(2) yes . . .
O8 C33 C34 113.6(3) yes . . .
O8 C33 C37 108.8(3) yes . . .
C32 C33 C34 109.2(3) yes . . .
C32 C33 C37 111.7(2) yes . . .
C34 C33 C37 102.9(2) yes . . .
C33 C34 C35 104.7(3) yes . . .
C34 C35 C36 105.2(3) yes . . .
O9 C36 C35 125.8(3) yes . . .
O9 C36 C37 124.3(3) yes . . .
C35 C36 C37 109.9(3) yes . . .
C33 C37 C36 101.7(3) yes . . .
C33 C37 C38 111.0(3) yes . . .
C33 C37 C39 114.6(3) yes . . .
C36 C37 C38 106.0(3) yes . . .
C36 C37 C39 113.7(3) yes . . .
C38 C37 C39 109.4(3) yes . . .
C37 C39 C40 110.8(3) yes . . .
C39 C40 C41 123.2(3) yes . . .
C39 C40 C44 113.9(3) yes . . .
C41 C40 C44 122.1(3) yes . . .
O10 C41 C40 125.0(3) yes . . .
O10 C42 C43 111.4(2) yes . . .
C29 C43 C42 113.3(2) yes . . .
C29 C43 C44 110.7(2) yes . . .
C29 C43 C45 106.9(2) yes . . .
C42 C43 C44 105.9(2) yes . . .
C42 C43 C45 109.1(2) yes . . .
C44 C43 C45 111.0(2) yes . . .
C32 C44 C40 106.1(2) yes . . .
C32 C44 C43 114.1(2) yes . . .
C40 C44 C43 110.5(2) yes . . .
C43 C45 C46 112.1(3) yes . . .
C27 C46 C45 112.7(3) yes . . .
Si2 C49 C50 109.8(3) yes . . .
Si2 C49 C51 109.6(3) yes . . .
Si2 C49 C52 110.6(3) yes . . .
C50 C49 C51 107.8(3) yes . . .
C50 C49 C52 109.3(3) yes . . .
C51 C49 C52 109.7(3) yes . . .
C7 O3 H3 109.474 no . . .
C33 O8 H8 109.464 no . . .
O1 C1 H1 109.147 no . . .
C2 C1 H1 109.137 no . . .
C20 C1 H1 109.147 no . . .
C1 C2 H2A 109.533 no . . .
C1 C2 H2B 109.525 no . . .
C3 C2 H2A 109.530 no . . .
C3 C2 H2B 109.520 no . . .
H2A C2 H2B 108.078 no . . .
C2 C3 H3A 105.787 no . . .
C4 C3 H3A 105.783 no . . .
C17 C3 H3A 105.786 no . . .
C3 C4 H4A 109.978 no . . .
C3 C4 H4B 109.981 no . . .
C5 C4 H4A 109.989 no . . .
C5 C4 H4B 109.986 no . . .
H4A C4 H4B 108.368 no . . .
C5 C6 H6 106.994 no . . .
C7 C6 H6 106.988 no . . .
C18 C6 H6 106.994 no . . .
C7 C8 H8A 110.767 no . . .
C7 C8 H8B 110.768 no . . .
C9 C8 H8A 110.766 no . . .
C9 C8 H8B 110.759 no . . .
H8A C8 H8B 108.841 no . . .
C8 C9 H9A 110.605 no . . .
C8 C9 H9B 110.619 no . . .
C10 C9 H9A 110.602 no . . .
C10 C9 H9B 110.613 no . . .
H9A C9 H9B 108.750 no . . .
C11 C12 H12A 109.473 no . . .
C11 C12 H12B 109.476 no . . .
C11 C12 H12C 109.471 no . . .
H12A C12 H12B 109.471 no . . .
H12A C12 H12C 109.474 no . . .
H12B C12 H12C 109.462 no . . .
C11 C13 H13A 109.272 no . . .
C11 C13 H13B 109.265 no . . .
C14 C13 H13A 109.285 no . . .
C14 C13 H13B 109.272 no . . .
H13A C13 H13B 107.931 no . . .
O5 C15 H15 117.218 no . . .
C14 C15 H15 117.197 no . . .
O5 C16 H16A 109.382 no . . .
O5 C16 H16B 109.376 no . . .
C17 C16 H16A 109.387 no . . .
C17 C16 H16B 109.380 no . . .
H16A C16 H16B 108.003 no . . .
C6 C18 H18 108.333 no . . .
C14 C18 H18 108.331 no . . .
C17 C18 H18 108.330 no . . .
C17 C19 H19A 109.145 no . . .
C17 C19 H19B 109.144 no . . .
C20 C19 H19A 109.138 no . . .
C20 C19 H19B 109.141 no . . .
H19A C19 H19B 107.876 no . . .
C1 C20 H20A 109.204 no . . .
C1 C20 H20B 109.202 no . . .
C19 C20 H20A 109.202 no . . .
C19 C20 H20B 109.203 no . . .
H20A C20 H20B 107.912 no . . .
Si1 C21 H21A 109.474 no . . .
Si1 C21 H21B 109.473 no . . .
Si1 C21 H21C 109.473 no . . .
H21A C21 H21B 109.461 no . . .
H21A C21 H21C 109.466 no . . .
H21B C21 H21C 109.480 no . . .
Si1 C22 H22A 109.471 no . . .
Si1 C22 H22B 109.467 no . . .
Si1 C22 H22C 109.470 no . . .
H22A C22 H22B 109.473 no . . .
H22A C22 H22C 109.473 no . . .
H22B C22 H22C 109.473 no . . .
C23 C24 H24A 109.474 no . . .
C23 C24 H24B 109.465 no . . .
C23 C24 H24C 109.479 no . . .
H24A C24 H24B 109.470 no . . .
H24A C24 H24C 109.473 no . . .
H24B C24 H24C 109.466 no . . .
C23 C25 H25A 109.472 no . . .
C23 C25 H25B 109.470 no . . .
C23 C25 H25C 109.469 no . . .
H25A C25 H25B 109.471 no . . .
H25A C25 H25C 109.470 no . . .
H25B C25 H25C 109.474 no . . .
C23 C26 H26A 109.478 no . . .
C23 C26 H26B 109.468 no . . .
C23 C26 H26C 109.465 no . . .
H26A C26 H26B 109.476 no . . .
H26A C26 H26C 109.470 no . . .
H26B C26 H26C 109.471 no . . .
O6 C27 H27 109.019 no . . .
C28 C27 H27 109.008 no . . .
C46 C27 H27 109.009 no . . .
C27 C28 H28A 109.380 no . . .
C27 C28 H28B 109.387 no . . .
C29 C28 H28A 109.390 no . . .
C29 C28 H28B 109.399 no . . .
H28A C28 H28B 108.003 no . . .
C28 C29 H29 106.408 no . . .
C30 C29 H29 106.400 no . . .
C43 C29 H29 106.405 no . . .
C29 C30 H30A 109.952 no . . .
C29 C30 H30B 109.957 no . . .
C31 C30 H30A 109.960 no . . .
C31 C30 H30B 109.959 no . . .
H30A C30 H30B 108.330 no . . .
C31 C32 H32 106.645 no . . .
C33 C32 H32 106.636 no . . .
C44 C32 H32 106.648 no . . .
C33 C34 H34A 110.818 no . . .
C33 C34 H34B 110.805 no . . .
C35 C34 H34A 110.809 no . . .
C35 C34 H34B 110.812 no . . .
H34A C34 H34B 108.870 no . . .
C34 C35 H35A 110.700 no . . .
C34 C35 H35B 110.702 no . . .
C36 C35 H35A 110.707 no . . .
C36 C35 H35B 110.707 no . . .
H35A C35 H35B 108.805 no . . .
C37 C38 H38A 109.467 no . . .
C37 C38 H38B 109.469 no . . .
C37 C38 H38C 109.470 no . . .
H38A C38 H38B 109.478 no . . .
H38A C38 H38C 109.471 no . . .
H38B C38 H38C 109.472 no . . .
C37 C39 H39A 109.471 no . . .
C37 C39 H39B 109.476 no . . .
C40 C39 H39A 109.488 no . . .
C40 C39 H39B 109.476 no . . .
H39A C39 H39B 108.053 no . . .
O10 C41 H41 117.477 no . . .
C40 C41 H41 117.476 no . . .
O10 C42 H42A 109.340 no . . .
O10 C42 H42B 109.347 no . . .
C43 C42 H42A 109.337 no . . .
C43 C42 H42B 109.333 no . . .
H42A C42 H42B 107.973 no . . .
C32 C44 H44 108.675 no . . .
C40 C44 H44 108.669 no . . .
C43 C44 H44 108.679 no . . .
C43 C45 H45A 109.195 no . . .
C43 C45 H45B 109.201 no . . .
C46 C45 H45A 109.180 no . . .
C46 C45 H45B 109.200 no . . .
H45A C45 H45B 107.907 no . . .
C27 C46 H46A 109.044 no . . .
C27 C46 H46B 109.040 no . . .
C45 C46 H46A 109.052 no . . .
C45 C46 H46B 109.037 no . . .
H46A C46 H46B 107.817 no . . .
Si2 C47 H47A 109.470 no . . .
Si2 C47 H47B 109.470 no . . .
Si2 C47 H47C 109.466 no . . .
H47A C47 H47B 109.479 no . . .
H47A C47 H47C 109.477 no . . .
H47B C47 H47C 109.465 no . . .
Si2 C48 H48A 109.471 no . . .
Si2 C48 H48B 109.475 no . . .
Si2 C48 H48C 109.473 no . . .
H48A C48 H48B 109.468 no . . .
H48A C48 H48C 109.471 no . . .
H48B C48 H48C 109.469 no . . .
C49 C50 H50A 109.482 no . . .
C49 C50 H50B 109.471 no . . .
C49 C50 H50C 109.477 no . . .
H50A C50 H50B 109.466 no . . .
H50A C50 H50C 109.473 no . . .
H50B C50 H50C 109.458 no . . .
C49 C51 H51A 109.469 no . . .
C49 C51 H51B 109.476 no . . .
C49 C51 H51C 109.469 no . . .
H51A C51 H51B 109.468 no . . .
H51A C51 H51C 109.476 no . . .
H51B C51 H51C 109.470 no . . .
C49 C52 H52A 109.475 no . . .
C49 C52 H52B 109.462 no . . .
C49 C52 H52C 109.468 no . . .
H52A C52 H52B 109.475 no . . .
H52A C52 H52C 109.478 no . . .
H52B C52 H52C 109.469 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C21 Si1 O1 C1 61.1(2) no . . . .
C22 Si1 O1 C1 -59.1(2) no . . . .
O1 Si1 C23 C24 -53.05(19) no . . . .
O1 Si1 C23 C25 66.85(18) no . . . .
O1 Si1 C23 C26 -172.58(15) no . . . .
C23 Si1 O1 C1 -179.07(16) no . . . .
C21 Si1 C23 C24 66.7(2) no . . . .
C21 Si1 C23 C25 -173.40(16) no . . . .
C21 Si1 C23 C26 -52.8(2) no . . . .
C22 Si1 C23 C24 -171.21(17) no . . . .
C22 Si1 C23 C25 -51.3(3) no . . . .
C22 Si1 C23 C26 69.3(3) no . . . .
C47 Si2 O6 C27 51.2(2) no . . . .
C48 Si2 O6 C27 -68.9(2) no . . . .
O6 Si2 C49 C50 -59.6(2) no . . . .
O6 Si2 C49 C51 58.65(19) no . . . .
O6 Si2 C49 C52 179.70(17) no . . . .
C49 Si2 O6 C27 171.39(17) no . . . .
C47 Si2 C49 C50 60.0(3) no . . . .
C47 Si2 C49 C51 178.24(16) no . . . .
C47 Si2 C49 C52 -60.7(3) no . . . .
C48 Si2 C49 C50 -177.70(18) no . . . .
C48 Si2 C49 C51 -59.4(3) no . . . .
C48 Si2 C49 C52 61.6(3) no . . . .
Si1 O1 C1 C2 -97.7(2) no . . . .
Si1 O1 C1 C20 140.41(16) no . . . .
C15 O5 C16 C17 -49.3(3) no . . . .
C16 O5 C15 C14 17.2(4) no . . . .
Si2 O6 C27 C28 -96.8(3) no . . . .
Si2 O6 C27 C46 140.74(16) no . . . .
C41 O10 C42 C43 -51.1(3) no . . . .
C42 O10 C41 C40 18.7(4) no . . . .
O1 C1 C2 C3 -173.40(18) no . . . .
O1 C1 C20 C19 173.25(18) no . . . .
C2 C1 C20 C19 52.5(3) no . . . .
C20 C1 C2 C3 -53.8(3) no . . . .
C1 C2 C3 C4 -171.28(19) no . . . .
C1 C2 C3 C17 59.1(3) no . . . .
C2 C3 C4 C5 173.56(19) no . . . .
C2 C3 C17 C16 60.8(3) no . . . .
C2 C3 C17 C18 -179.24(18) no . . . .
C2 C3 C17 C19 -59.1(3) no . . . .
C4 C3 C17 C16 -68.9(3) no . . . .
C4 C3 C17 C18 51.1(3) no . . . .
C4 C3 C17 C19 171.21(18) no . . . .
C17 C3 C4 C5 -57.1(3) no . . . .
C3 C4 C5 O2 -113.8(3) no . . . .
C3 C4 C5 C6 61.4(3) no . . . .
O2 C5 C6 C7 -9.2(4) no . . . .
O2 C5 C6 C18 117.4(3) no . . . .
C4 C5 C6 C7 175.65(19) no . . . .
C4 C5 C6 C18 -57.8(3) no . . . .
C5 C6 C7 O3 54.5(3) no . . . .
C5 C6 C7 C8 -71.1(3) no . . . .
C5 C6 C7 C11 175.57(18) no . . . .
C5 C6 C18 C14 173.64(18) no . . . .
C5 C6 C18 C17 50.6(3) no . . . .
C7 C6 C18 C14 -58.9(3) no . . . .
C7 C6 C18 C17 178.01(18) no . . . .
C18 C6 C7 O3 -70.3(3) no . . . .
C18 C6 C7 C8 164.15(18) no . . . .
C18 C6 C7 C11 50.8(3) no . . . .
O3 C7 C8 C9 155.11(18) no . . . .
O3 C7 C11 C10 -157.57(17) no . . . .
O3 C7 C11 C12 -46.0(3) no . . . .
O3 C7 C11 C13 78.5(3) no . . . .
C6 C7 C8 C9 -81.1(3) no . . . .
C6 C7 C11 C10 80.3(3) no . . . .
C6 C7 C11 C12 -168.13(18) no . . . .
C6 C7 C11 C13 -43.7(3) no . . . .
C8 C7 C11 C10 -36.8(3) no . . . .
C8 C7 C11 C12 74.8(3) no . . . .
C8 C7 C11 C13 -160.76(19) no . . . .
C11 C7 C8 C9 37.7(3) no . . . .
C7 C8 C9 C10 -23.2(3) no . . . .
C8 C9 C10 O4 -179.5(3) no . . . .
C8 C9 C10 C11 -0.3(3) no . . . .
O4 C10 C11 C7 -157.6(3) no . . . .
O4 C10 C11 C12 86.4(3) no . . . .
O4 C10 C11 C13 -33.7(4) no . . . .
C9 C10 C11 C7 23.2(3) no . . . .
C9 C10 C11 C12 -92.7(3) no . . . .
C9 C10 C11 C13 147.2(2) no . . . .
C7 C11 C13 C14 46.5(3) no . . . .
C10 C11 C13 C14 -70.7(3) no . . . .
C12 C11 C13 C14 171.7(2) no . . . .
C11 C13 C14 C15 114.1(3) no . . . .
C11 C13 C14 C18 -58.2(3) no . . . .
C13 C14 C15 O5 -171.7(3) no . . . .
C13 C14 C18 C6 63.1(3) no . . . .
C13 C14 C18 C17 -172.00(19) no . . . .
C15 C14 C18 C6 -109.5(3) no . . . .
C15 C14 C18 C17 15.4(4) no . . . .
C18 C14 C15 O5 0.1(4) no . . . .
O5 C16 C17 C3 -174.98(17) no . . . .
O5 C16 C17 C18 62.9(3) no . . . .
O5 C16 C17 C19 -56.4(3) no . . . .
C3 C17 C18 C6 -47.9(3) no . . . .
C3 C17 C18 C14 -167.93(18) no . . . .
C3 C17 C19 C20 56.8(3) no . . . .
C16 C17 C18 C6 75.9(3) no . . . .
C16 C17 C18 C14 -44.2(3) no . . . .
C16 C17 C19 C20 -65.8(3) no . . . .
C18 C17 C19 C20 177.08(18) no . . . .
C19 C17 C18 C6 -165.72(18) no . . . .
C19 C17 C18 C14 74.2(3) no . . . .
C17 C19 C20 C1 -55.2(3) no . . . .
O6 C27 C28 C29 -171.38(18) no . . . .
O6 C27 C46 C45 171.07(18) no . . . .
C28 C27 C46 C45 50.1(3) no . . . .
C46 C27 C28 C29 -51.5(3) no . . . .
C27 C28 C29 C30 -173.6(2) no . . . .
C27 C28 C29 C43 58.2(3) no . . . .
C28 C29 C30 C31 176.3(2) no . . . .
C28 C29 C43 C42 59.9(3) no . . . .
C28 C29 C43 C44 178.74(19) no . . . .
C28 C29 C43 C45 -60.3(3) no . . . .
C30 C29 C43 C42 -67.9(3) no . . . .
C30 C29 C43 C44 50.9(3) no . . . .
C30 C29 C43 C45 171.85(19) no . . . .
C43 C29 C30 C31 -56.2(3) no . . . .
C29 C30 C31 O7 -115.0(3) no . . . .
C29 C30 C31 C32 60.9(3) no . . . .
O7 C31 C32 C33 -10.3(4) no . . . .
O7 C31 C32 C44 117.4(3) no . . . .
C30 C31 C32 C33 173.88(19) no . . . .
C30 C31 C32 C44 -58.5(3) no . . . .
C31 C32 C33 O8 53.7(3) no . . . .
C31 C32 C33 C34 -72.0(3) no . . . .
C31 C32 C33 C37 174.94(19) no . . . .
C31 C32 C44 C40 173.62(19) no . . . .
C31 C32 C44 C43 51.7(3) no . . . .
C33 C32 C44 C40 -57.9(3) no . . . .
C33 C32 C44 C43 -179.74(19) no . . . .
C44 C32 C33 O8 -71.5(3) no . . . .
C44 C32 C33 C34 162.79(19) no . . . .
C44 C32 C33 C37 49.7(3) no . . . .
O8 C33 C34 C35 155.27(19) no . . . .
O8 C33 C37 C36 -158.50(18) no . . . .
O8 C33 C37 C38 -46.1(3) no . . . .
O8 C33 C37 C39 78.4(3) no . . . .
C32 C33 C34 C35 -80.9(3) no . . . .
C32 C33 C37 C36 79.3(3) no . . . .
C32 C33 C37 C38 -168.28(19) no . . . .
C32 C33 C37 C39 -43.8(3) no . . . .
C34 C33 C37 C36 -37.7(3) no . . . .
C34 C33 C37 C38 74.8(3) no . . . .
C34 C33 C37 C39 -160.8(2) no . . . .
C37 C33 C34 C35 37.8(3) no . . . .
C33 C34 C35 C36 -22.6(3) no . . . .
C34 C35 C36 O9 178.6(3) no . . . .
C34 C35 C36 C37 -1.7(3) no . . . .
O9 C36 C37 C33 -155.6(3) no . . . .
O9 C36 C37 C38 88.3(3) no . . . .
O9 C36 C37 C39 -31.9(4) no . . . .
C35 C36 C37 C33 24.7(3) no . . . .
C35 C36 C37 C38 -91.4(3) no . . . .
C35 C36 C37 C39 148.4(2) no . . . .
C33 C37 C39 C40 47.2(3) no . . . .
C36 C37 C39 C40 -69.2(3) no . . . .
C38 C37 C39 C40 172.5(2) no . . . .
C37 C39 C40 C41 110.9(3) no . . . .
C37 C39 C40 C44 -58.8(3) no . . . .
C39 C40 C41 O10 -170.6(3) no . . . .
C39 C40 C44 C32 62.8(3) no . . . .
C39 C40 C44 C43 -173.04(19) no . . . .
C41 C40 C44 C32 -107.0(3) no . . . .
C41 C40 C44 C43 17.1(4) no . . . .
C44 C40 C41 O10 -1.7(5) no . . . .
O10 C42 C43 C29 -173.62(17) no . . . .
O10 C42 C43 C44 64.8(3) no . . . .
O10 C42 C43 C45 -54.7(3) no . . . .
C29 C43 C44 C32 -49.1(3) no . . . .
C29 C43 C44 C40 -168.52(18) no . . . .
C29 C43 C45 C46 58.2(3) no . . . .
C42 C43 C44 C32 74.1(3) no . . . .
C42 C43 C44 C40 -45.3(3) no . . . .
C42 C43 C45 C46 -64.7(3) no . . . .
C44 C43 C45 C46 179.02(18) no . . . .
C45 C43 C44 C32 -167.58(18) no . . . .
C45 C43 C44 C40 73.0(3) no . . . .
C43 C45 C46 C27 -54.7(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Si1 C2 3.581(3) no . .
Si2 C28 3.587(3) no . .
O1 C24 3.101(4) no . .
O1 C25 3.263(4) no . .
O2 O3 2.763(3) no . .
O2 C3 3.379(3) no . .
O2 C7 2.860(4) no . .
O2 C8 3.207(4) no . .
O2 C18 3.453(4) no . .
O3 C5 2.943(4) no . .
O3 C12 2.790(4) no . .
O3 C13 3.162(4) no . .
O3 C18 3.101(3) no . .
O4 C7 3.557(4) no . .
O4 C12 3.157(4) no . .
O4 C13 2.970(4) no . .
O4 C14 3.494(4) no . .
O5 C18 2.907(3) no . .
O5 C19 2.890(3) no . .
O5 C20 3.582(4) no . .
O6 C50 3.178(4) no . .
O6 C51 3.163(4) no . .
O7 O8 2.762(3) no . .
O7 C29 3.388(4) no . .
O7 C33 2.872(4) no . .
O7 C34 3.246(4) no . .
O7 C44 3.437(4) no . .
O8 C31 2.949(4) no . .
O8 C38 2.794(4) no . .
O8 C39 3.163(4) no . .
O8 C44 3.113(3) no . .
O9 C33 3.533(4) no . .
O9 C34 3.595(4) no . .
O9 C38 3.168(4) no . .
O9 C39 2.917(4) no . .
O9 C40 3.400(4) no . .
O9 C41 3.494(4) no . .
O10 C44 2.918(4) no . .
O10 C45 2.874(4) no . .
O10 C46 3.528(4) no . .
C1 C17 3.004(4) no . .
C1 C21 3.522(5) no . .
C1 C22 3.467(5) no . .
C2 C16 3.089(4) no . .
C2 C19 2.947(4) no . .
C3 C6 2.970(4) no . .
C3 C20 2.923(4) no . .
C4 C16 3.188(4) no . .
C4 C18 2.963(4) no . .
C5 C8 3.146(4) no . .
C5 C17 2.955(4) no . .
C6 C9 3.109(4) no . .
C6 C10 3.107(4) no . .
C6 C13 2.956(4) no . .
C6 C15 3.402(4) no . .
C6 C16 3.177(4) no . .
C7 C14 2.944(4) no . .
C8 C12 3.041(4) no . .
C9 C12 3.224(4) no . .
C10 C14 3.164(4) no . .
C11 C15 3.524(4) no . .
C11 C18 3.000(4) no . .
C14 C16 2.756(4) no . .
C14 C19 3.146(4) no . .
C15 C17 2.790(4) no . .
C15 C19 3.246(4) no . .
C16 C20 3.060(4) no . .
C21 C24 3.545(5) no . .
C21 C26 3.416(5) no . .
C22 C25 3.408(5) no . .
C27 C43 2.997(4) no . .
C27 C47 3.457(5) no . .
C27 C48 3.574(5) no . .
C28 C42 3.068(4) no . .
C28 C45 2.942(4) no . .
C29 C32 2.978(4) no . .
C29 C46 2.925(4) no . .
C30 C42 3.180(4) no . .
C30 C44 2.965(4) no . .
C31 C34 3.167(4) no . .
C31 C43 2.948(4) no . .
C32 C35 3.099(4) no . .
C32 C36 3.072(4) no . .
C32 C39 2.957(4) no . .
C32 C41 3.382(4) no . .
C32 C42 3.138(4) no . .
C33 C40 2.932(4) no . .
C34 C38 3.039(4) no . .
C35 C38 3.219(5) no . .
C36 C40 3.107(4) no . .
C37 C41 3.472(4) no . .
C37 C44 2.991(4) no . .
C40 C42 2.735(4) no . .
C40 C45 3.123(4) no . .
C41 C43 2.794(4) no . .
C41 C45 3.236(4) no . .
C42 C46 3.036(4) no . .
C47 C50 3.498(5) no . .
C47 C52 3.516(5) no . .
C48 C51 3.488(6) no . .
C48 C52 3.525(6) no . .
O2 C45 3.477(4) no . 1_455
O3 C28 3.482(4) no . .
O3 C29 3.523(4) no . .
O4 C41 3.347(4) no . 2_746
O4 C42 3.475(4) no . 2_646
O5 C42 3.425(3) no . 2_646
O7 C19 3.443(4) no . .
O8 C2 3.499(4) no . 1_655
O8 C21 3.592(4) no . 1_655
O9 C9 3.526(4) no . 2_656
O9 C24 3.588(4) no . 2_657
O9 C25 3.591(4) no . 2_657
O10 C9 3.559(4) no . 2_656
O10 C15 3.565(4) no . 2_756
C2 O8 3.499(4) no . 1_455
C4 C14 3.597(4) no . 1_455
C5 C13 3.568(4) no . 1_455
C9 O9 3.526(4) no . 2_646
C9 O10 3.559(4) no . 2_646
C13 C5 3.568(4) no . 1_655
C14 C4 3.597(4) no . 1_655
C15 O10 3.565(4) no . 2_746
C15 C42 3.587(4) no . 2_646
C19 O7 3.443(4) no . .
C21 O8 3.592(4) no . 1_455
C24 O9 3.588(4) no . 2_647
C25 O9 3.591(4) no . 2_647
C28 O3 3.482(4) no . .
C29 O3 3.523(4) no . .
C30 C40 3.559(4) no . 1_455
C31 C39 3.542(4) no . 1_455
C39 C31 3.542(4) no . 1_655
C40 C30 3.559(4) no . 1_655
C41 O4 3.347(4) no . 2_756
C42 O4 3.475(4) no . 2_656
C42 O5 3.425(3) no . 2_656
C42 C15 3.587(4) no . 2_656
C45 O2 3.477(4) no . 1_655
Si1 H1 2.7917 no . .
Si1 H2A 3.3956 no . .
Si1 H24A 2.9414 no . .
Si1 H24C 2.9292 no . .
Si1 H25B 2.9644 no . .
Si1 H25C 2.9259 no . .
Si1 H26B 2.9598 no . .
Si1 H26C 2.9518 no . .
Si2 H27 2.8102 no . .
Si2 H28A 3.4139 no . .
Si2 H50A 2.9631 no . .
Si2 H50C 2.9242 no . .
Si2 H51B 2.9538 no . .
Si2 H51C 2.9254 no . .
Si2 H52A 2.9558 no . .
Si2 H52C 2.9399 no . .
O1 H2A 2.6640 no . .
O1 H2B 2.5693 no . .
O1 H20A 2.5380 no . .
O1 H20B 2.6372 no . .
O1 H21A 3.0856 no . .
O1 H21B 3.0823 no . .
O1 H22A 3.0538 no . .
O1 H22B 3.0474 no . .
O1 H24A 3.3666 no . .
O1 H24C 2.6719 no . .
O1 H25C 2.8507 no . .
O2 H3A 3.2191 no . .
O2 H3 2.1156 no . .
O2 H4A 3.0468 no . .
O2 H4B 2.5008 no . .
O2 H6 3.0499 no . .
O2 H8A 2.6835 no . .
O2 H18 3.4347 no . .
O3 H6 3.2733 no . .
O3 H8A 2.8983 no . .
O3 H8B 2.5758 no . .
O3 H12B 2.5392 no . .
O3 H12C 2.9276 no . .
O3 H13B 3.0026 no . .
O3 H18 2.7753 no . .
O4 H6 3.5961 no . .
O4 H9A 2.7470 no . .
O4 H9B 2.7417 no . .
O4 H12A 2.9670 no . .
O4 H12C 3.4138 no . .
O4 H13A 2.6992 no . .
O4 H15 3.4571 no . .
O5 H6 3.5093 no . .
O5 H19A 2.5022 no . .
O5 H20A 3.1673 no . .
O6 H28A 2.6801 no . .
O6 H28B 2.5565 no . .
O6 H46A 2.5115 no . .
O6 H46B 2.6428 no . .
O6 H47A 3.0869 no . .
O6 H47B 3.0841 no . .
O6 H48A 3.0586 no . .
O6 H48B 3.0514 no . .
O6 H50A 3.5022 no . .
O6 H50C 2.7456 no . .
O6 H51B 3.4737 no . .
O6 H51C 2.7322 no . .
O7 H8 2.0829 no . .
O7 H29 3.2576 no . .
O7 H30A 3.0369 no . .
O7 H30B 2.4975 no . .
O7 H32 3.0489 no . .
O7 H34A 2.7352 no . .
O7 H44 3.4146 no . .
O8 H32 3.2665 no . .
O8 H34A 2.9071 no . .
O8 H34B 2.5868 no . .
O8 H38A 2.9067 no . .
O8 H38C 2.5618 no . .
O8 H39B 2.9987 no . .
O8 H44 2.8093 no . .
O9 H32 3.5428 no . .
O9 H35A 2.7370 no . .
O9 H35B 2.7511 no . .
O9 H38A 3.4589 no . .
O9 H38B 2.9747 no . .
O9 H39A 2.6558 no . .
O9 H41 3.2564 no . .
O10 H32 3.4662 no . .
O10 H45A 2.4940 no . .
O10 H46A 3.0927 no . .
C1 H3A 2.6208 no . .
C1 H16A 3.2158 no . .
C1 H19A 3.3859 no . .
C1 H19B 2.7807 no . .
C1 H21B 3.2962 no . .
C1 H22A 3.2347 no . .
C2 H4A 2.8158 no . .
C2 H4B 2.7244 no . .
C2 H16A 2.7120 no . .
C2 H16B 3.4526 no . .
C2 H19B 3.2931 no . .
C2 H20A 2.7837 no . .
C2 H20B 3.3656 no . .
C2 H21B 3.3241 no . .
C3 H1 2.7503 no . .
C3 H6 3.2725 no . .
C3 H16A 2.7315 no . .
C3 H16B 2.8035 no . .
C3 H18 2.8198 no . .
C3 H19A 3.3494 no . .
C3 H19B 2.6923 no . .
C3 H20A 3.3171 no . .
C4 H2A 2.6969 no . .
C4 H2B 2.8216 no . .
C4 H6 2.6762 no . .
C4 H16A 3.4656 no . .
C4 H16B 2.8992 no . .
C4 H18 3.3779 no . .
C5 H3A 2.5962 no . .
C5 H3 2.5930 no . .
C5 H8A 2.7336 no . .
C5 H16B 3.3779 no . .
C5 H18 2.7698 no . .
C6 H3A 3.2310 no . .
C6 H3 2.5655 no . .
C6 H4A 2.7222 no . .
C6 H4B 3.3645 no . .
C6 H8A 2.5822 no . .
C6 H8B 3.3685 no . .
C6 H9A 3.1118 no . .
C6 H13B 3.3601 no . .
C6 H16B 2.8141 no . .
C7 H9A 2.9271 no . .
C7 H9B 3.2339 no . .
C7 H12A 3.3965 no . .
C7 H12B 2.8026 no . .
C7 H12C 2.6896 no . .
C7 H13A 3.4242 no . .
C7 H13B 2.9033 no . .
C7 H18 2.7619 no . .
C8 H3 2.6516 no . .
C8 H6 2.5854 no . .
C8 H12B 3.5425 no . .
C8 H12C 2.6715 no . .
C9 H6 2.7013 no . .
C9 H12C 2.9319 no . .
C10 H6 2.7969 no . .
C10 H8A 3.2195 no . .
C10 H8B 2.9182 no . .
C10 H12A 2.6390 no . .
C10 H12B 3.3127 no . .
C10 H12C 2.5980 no . .
C10 H13A 2.7166 no . .
C10 H13B 3.4092 no . .
C11 H3 3.1585 no . .
C11 H6 2.7876 no . .
C11 H8A 3.2833 no . .
C11 H8B 2.7918 no . .
C11 H9A 3.1467 no . .
C11 H9B 3.1424 no . .
C11 H18 3.2194 no . .
C12 H3 3.5746 no . .
C12 H8B 2.8760 no . .
C12 H9B 3.4865 no . .
C12 H13A 2.7554 no . .
C12 H13B 2.6309 no . .
C13 H6 3.2280 no . .
C13 H12A 2.7057 no . .
C13 H12B 2.6975 no . .
C13 H12C 3.3620 no . .
C13 H15 2.6428 no . .
C13 H18 2.6640 no . .
C14 H6 2.5947 no . .
C14 H16B 2.9386 no . .
C14 H19A 2.8363 no . .
C14 H19B 3.4681 no . .
C15 H6 3.2096 no . .
C15 H13A 2.5851 no . .
C15 H13B 3.1398 no . .
C15 H16A 3.1891 no . .
C15 H16B 2.6665 no . .
C15 H18 3.1581 no . .
C15 H19A 2.7163 no . .
C16 H2B 2.7646 no . .
C16 H3A 3.3923 no . .
C16 H4A 2.9030 no . .
C16 H6 2.8706 no . .
C16 H15 3.2088 no . .
C16 H18 3.3191 no . .
C16 H19A 2.6607 no . .
C16 H19B 3.3645 no . .
C16 H20A 2.7592 no . .
C17 H1 3.3954 no . .
C17 H2A 3.4052 no . .
C17 H2B 2.7684 no . .
C17 H4A 2.8060 no . .
C17 H4B 3.4222 no . .
C17 H6 2.8217 no . .
C17 H20A 2.7983 no . .
C17 H20B 3.4062 no . .
C18 H3A 2.7157 no . .
C18 H3 3.3603 no . .
C18 H4A 3.2781 no . .
C18 H13A 3.3575 no . .
C18 H13B 2.7411 no . .
C18 H15 3.3168 no . .
C18 H16A 3.3353 no . .
C18 H16B 2.6311 no . .
C18 H19A 2.7382 no . .
C18 H19B 2.6949 no . .
C19 H1 2.8023 no . .
C19 H2B 3.3060 no . .
C19 H3A 2.5792 no . .
C19 H16A 2.7306 no . .
C19 H16B 3.3719 no . .
C19 H18 2.6057 no . .
C20 H2A 3.3719 no . .
C20 H2B 2.7725 no . .
C20 H3A 3.1238 no . .
C20 H16A 2.7377 no . .
C21 H1 3.4239 no . .
C21 H2A 3.0123 no . .
C21 H22A 3.1736 no . .
C21 H22C 3.1522 no . .
C21 H24A 3.1214 no . .
C21 H26B 2.9775 no . .
C22 H1 3.0283 no . .
C22 H21B 3.1709 no . .
C22 H21C 3.1546 no . .
C22 H25B 2.9857 no . .
C22 H25C 3.5834 no . .
C22 H26C 3.1949 no . .
C23 H21A 3.2051 no . .
C23 H21C 3.2833 no . .
C23 H22B 3.2231 no . .
C23 H22C 3.2991 no . .
C24 H21A 3.2156 no . .
C24 H25A 2.6820 no . .
C24 H25B 3.3686 no . .
C24 H25C 2.7201 no . .
C24 H26A 2.6926 no . .
C24 H26B 2.6880 no . .
C24 H26C 3.3625 no . .
C25 H22B 3.0632 no . .
C25 H24A 3.3686 no . .
C25 H24B 2.6916 no . .
C25 H24C 2.7110 no . .
C25 H26A 2.6876 no . .
C25 H26B 3.3675 no . .
C25 H26C 2.7128 no . .
C26 H21A 3.5899 no . .
C26 H21C 3.1558 no . .
C26 H22C 3.3666 no . .
C26 H24A 2.6914 no . .
C26 H24B 2.6898 no . .
C26 H24C 3.3622 no . .
C26 H25A 2.7062 no . .
C26 H25B 2.6940 no . .
C26 H25C 3.3677 no . .
C27 H29 2.6613 no . .
C27 H42A 3.1693 no . .
C27 H45A 3.3846 no . .
C27 H45B 2.7902 no . .
C27 H47B 3.2318 no . .
C27 H48A 3.3566 no . .
C28 H30A 2.7871 no . .
C28 H30B 2.7343 no . .
C28 H42A 2.6769 no . .
C28 H42B 3.4475 no . .
C28 H45B 3.2810 no . .
C28 H46A 2.8042 no . .
C28 H46B 3.3653 no . .
C28 H47A 3.4800 no . .
C28 H47B 3.3647 no . .
C29 H27 2.7859 no . .
C29 H32 3.2563 no . .
C29 H42A 2.7233 no . .
C29 H42B 2.8144 no . .
C29 H44 2.8262 no . .
C29 H45A 3.3412 no . .
C29 H45B 2.6723 no . .
C29 H46A 3.3327 no . .
C30 H28A 2.7014 no . .
C30 H28B 2.7939 no . .
C30 H32 2.6707 no . .
C30 H42A 3.4368 no . .
C30 H42B 2.8981 no . .
C30 H44 3.3741 no . .
C31 H8 2.5420 no . .
C31 H29 2.6255 no . .
C31 H34A 2.7595 no . .
C31 H42B 3.3368 no . .
C31 H44 2.7561 no . .
C32 H8 2.5068 no . .
C32 H29 3.2680 no . .
C32 H30A 2.7335 no . .
C32 H30B 3.3727 no . .
C32 H34A 2.5814 no . .
C32 H34B 3.3633 no . .
C32 H35A 3.1105 no . .
C32 H39B 3.3507 no . .
C32 H42B 2.7504 no . .
C33 H35A 2.9313 no . .
C33 H35B 3.2308 no . .
C33 H38A 2.6742 no . .
C33 H38B 3.3936 no . .
C33 H38C 2.8152 no . .
C33 H39A 3.4225 no . .
C33 H39B 2.8949 no . .
C33 H44 2.7760 no . .
C34 H8 2.7204 no . .
C34 H32 2.5653 no . .
C34 H38A 2.6601 no . .
C34 H38C 3.5613 no . .
C35 H32 2.6790 no . .
C35 H38A 2.9373 no . .
C36 H32 2.7610 no . .
C36 H34A 3.2071 no . .
C36 H34B 2.9132 no . .
C36 H38A 2.6162 no . .
C36 H38B 2.6286 no . .
C36 H38C 3.3058 no . .
C36 H39A 2.6946 no . .
C36 H39B 3.3812 no . .
C37 H8 3.1615 no . .
C37 H32 2.7836 no . .
C37 H34A 3.2860 no . .
C37 H34B 2.7919 no . .
C37 H35A 3.1499 no . .
C37 H35B 3.1284 no . .
C37 H44 3.2321 no . .
C38 H34B 2.8730 no . .
C38 H35B 3.4699 no . .
C38 H39A 2.7360 no . .
C38 H39B 2.6232 no . .
C39 H32 3.2356 no . .
C39 H38A 3.3450 no . .
C39 H38B 2.7026 no . .
C39 H38C 2.6699 no . .
C39 H41 2.6255 no . .
C39 H44 2.6805 no . .
C40 H32 2.5878 no . .
C40 H42B 2.9003 no . .
C40 H45A 2.7988 no . .
C40 H45B 3.4683 no . .
C41 H32 3.1785 no . .
C41 H39A 2.5744 no . .
C41 H39B 3.1524 no . .
C41 H42A 3.1850 no . .
C41 H42B 2.6400 no . .
C41 H44 3.1729 no . .
C41 H45A 2.7015 no . .
C42 H28B 2.7435 no . .
C42 H29 3.3995 no . .
C42 H30A 2.8992 no . .
C42 H32 2.8001 no . .
C42 H41 3.1991 no . .
C42 H44 3.3223 no . .
C42 H45A 2.6629 no . .
C42 H45B 3.3614 no . .
C42 H46A 2.7338 no . .
C43 H27 3.4158 no . .
C43 H28A 3.3964 no . .
C43 H28B 2.7622 no . .
C43 H30A 2.8135 no . .
C43 H30B 3.4215 no . .
C43 H32 2.7937 no . .
C43 H46A 2.7874 no . .
C43 H46B 3.3898 no . .
C44 H8 3.2817 no . .
C44 H29 2.7401 no . .
C44 H30A 3.2919 no . .
C44 H39A 3.3641 no . .
C44 H39B 2.7472 no . .
C44 H41 3.3213 no . .
C44 H42A 3.3331 no . .
C44 H42B 2.6060 no . .
C44 H45A 2.7299 no . .
C44 H45B 2.7151 no . .
C45 H27 2.8229 no . .
C45 H28B 3.3163 no . .
C45 H29 2.5786 no . .
C45 H42A 2.7411 no . .
C45 H42B 3.3631 no . .
C45 H44 2.6321 no . .
C46 H28A 3.3691 no . .
C46 H28B 2.7954 no . .
C46 H29 3.1363 no . .
C46 H42A 2.7277 no . .
C47 H27 3.2918 no . .
C47 H28A 2.9882 no . .
C47 H48A 3.1787 no . .
C47 H48C 3.1622 no . .
C47 H50A 3.0761 no . .
C47 H52C 3.0707 no . .
C48 H27 3.2048 no . .
C48 H47B 3.1787 no . .
C48 H47C 3.1636 no . .
C48 H51B 3.0589 no . .
C48 H52A 3.0988 no . .
C49 H47A 3.2296 no . .
C49 H47C 3.3083 no . .
C49 H48B 3.2282 no . .
C49 H48C 3.3072 no . .
C50 H47A 3.1610 no . .
C50 H51A 2.6645 no . .
C50 H51B 3.3493 no . .
C50 H51C 2.6823 no . .
C50 H52A 3.3547 no . .
C50 H52B 2.6720 no . .
C50 H52C 2.7018 no . .
C51 H48B 3.1489 no . .
C51 H50A 3.3496 no . .
C51 H50B 2.6604 no . .
C51 H50C 2.6855 no . .
C51 H52A 2.6960 no . .
C51 H52B 2.6957 no . .
C51 H52C 3.3614 no . .
C52 H47C 3.2666 no . .
C52 H48C 3.2769 no . .
C52 H50A 2.6846 no . .
C52 H50B 2.6965 no . .
C52 H50C 3.3521 no . .
C52 H51A 2.7003 no . .
C52 H51B 2.6994 no . .
C52 H51C 3.3582 no . .
H1 H2A 2.3354 no . .
H1 H2B 2.8707 no . .
H1 H3A 2.4849 no . .
H1 H19B 2.6759 no . .
H1 H20A 2.8788 no . .
H1 H20B 2.3404 no . .
H1 H21B 3.0123 no . .
H1 H22A 2.5497 no . .
H1 H22B 3.3447 no . .
H2A H3A 2.3634 no . .
H2A H4A 3.0292 no . .
H2A H4B 2.4860 no . .
H2A H21A 2.8971 no . .
H2A H21B 2.5642 no . .
H2B H3A 2.8532 no . .
H2B H4A 2.7190 no . .
H2B H4B 3.0799 no . .
H2B H16A 2.1595 no . .
H2B H16B 3.0500 no . .
H2B H20A 2.6706 no . .
H3A H4A 2.8644 no . .
H3A H4B 2.3617 no . .
H3A H18 2.6270 no . .
H3A H19A 3.4988 no . .
H3A H19B 2.4005 no . .
H3 H6 3.4265 no . .
H3 H8A 2.7882 no . .
H3 H8B 2.7520 no . .
H3 H12B 3.3280 no . .
H3 H12C 3.5853 no . .
H3 H18 3.0164 no . .
H4A H6 2.5009 no . .
H4A H16A 3.1144 no . .
H4A H16B 2.3822 no . .
H4B H6 3.5690 no . .
H6 H8A 2.5889 no . .
H6 H8B 3.5489 no . .
H6 H9A 2.4381 no . .
H6 H16B 2.2483 no . .
H6 H18 2.8899 no . .
H8A H9A 2.2615 no . .
H8A H9B 2.6298 no . .
H8B H9A 2.8425 no . .
H8B H9B 2.2623 no . .
H8B H12B 3.3089 no . .
H8B H12C 2.2433 no . .
H8 H32 3.3814 no . .
H8 H34A 2.8546 no . .
H8 H34B 2.8540 no . .
H8 H38C 3.3746 no . .
H8 H44 2.9417 no . .
H9B H12C 2.9792 no . .
H12A H13A 2.5803 no . .
H12A H13B 2.8855 no . .
H12B H13A 3.0590 no . .
H12B H13B 2.4395 no . .
H12C H13B 3.5392 no . .
H13A H15 2.3577 no . .
H13A H18 3.5724 no . .
H13B H15 3.3179 no . .
H13B H18 2.5126 no . .
H15 H16B 3.4582 no . .
H15 H19A 3.3771 no . .
H16A H19A 2.9788 no . .
H16A H20A 2.2188 no . .
H16B H18 3.5876 no . .
H16B H19A 3.5644 no . .
H18 H19A 2.8537 no . .
H18 H19B 2.3838 no . .
H19A H20A 2.3496 no . .
H19A H20B 2.3901 no . .
H19B H20A 2.8730 no . .
H19B H20B 2.3491 no . .
H21A H24A 2.5840 no . .
H21A H24C 3.4862 no . .
H21A H26B 3.0373 no . .
H21B H22A 3.0228 no . .
H21B H22C 3.3991 no . .
H21C H22A 3.4064 no . .
H21C H22C 2.9831 no . .
H21C H24A 3.4635 no . .
H21C H26B 2.5838 no . .
H21C H26C 3.2425 no . .
H22B H25B 2.4914 no . .
H22B H25C 3.1438 no . .
H22B H26C 3.4183 no . .
H22C H25B 3.1744 no . .
H22C H26C 2.7519 no . .
H24A H25A 3.5769 no . .
H24A H26A 2.9734 no . .
H24A H26B 2.4991 no . .
H24A H26C 3.5867 no . .
H24B H25A 2.4844 no . .
H24B H25B 3.5796 no . .
H24B H25C 2.9949 no . .
H24B H26A 2.5024 no . .
H24B H26B 2.9645 no . .
H24B H26C 3.5876 no . .
H24C H25A 2.9669 no . .
H24C H25C 2.5461 no . .
H24C H26A 3.5880 no . .
H24C H26B 3.5852 no . .
H25A H26A 2.5073 no . .
H25A H26B 3.5934 no . .
H25A H26C 3.0075 no . .
H25B H26A 2.9523 no . .
H25B H26B 3.5963 no . .
H25B H26C 2.5212 no . .
H25C H26A 3.5886 no . .
H27 H28A 2.3257 no . .
H27 H28B 2.8709 no . .
H27 H29 2.5496 no . .
H27 H45B 2.7071 no . .
H27 H46A 2.8665 no . .
H27 H46B 2.3154 no . .
H27 H47B 2.8468 no . .
H27 H48A 2.7444 no . .
H27 H48B 3.5787 no . .
H28A H29 2.3652 no . .
H28A H30A 3.0095 no . .
H28A H30B 2.5059 no . .
H28A H42A 3.5786 no . .
H28A H47A 2.7418 no . .
H28A H47B 2.6497 no . .
H28B H29 2.8614 no . .
H28B H30A 2.6621 no . .
H28B H30B 3.0697 no . .
H28B H42A 2.1261 no . .
H28B H42B 3.0391 no . .
H28B H46A 2.7152 no . .
H28B H50C 3.5406 no . .
H29 H30A 2.8728 no . .
H29 H30B 2.3620 no . .
H29 H44 2.6526 no . .
H29 H45A 3.4955 no . .
H29 H45B 2.3872 no . .
H30A H32 2.4990 no . .
H30A H42A 3.0775 no . .
H30A H42B 2.3944 no . .
H30B H32 3.5677 no . .
H32 H34A 2.5692 no . .
H32 H34B 3.5294 no . .
H32 H35A 2.4247 no . .
H32 H42B 2.1530 no . .
H32 H44 2.8823 no . .
H34A H35A 2.2603 no . .
H34A H35B 2.6344 no . .
H34B H35A 2.8408 no . .
H34B H35B 2.2609 no . .
H34B H38A 2.2273 no . .
H34B H38C 3.3321 no . .
H35B H38A 2.9796 no . .
H38A H39B 3.5241 no . .
H38B H39A 2.5719 no . .
H38B H39B 2.9015 no . .
H38C H39A 3.0209 no . .
H38C H39B 2.4166 no . .
H39A H41 2.3360 no . .
H39A H44 3.5854 no . .
H39B H41 3.3274 no . .
H39B H44 2.5284 no . .
H41 H42B 3.4276 no . .
H41 H45A 3.3722 no . .
H42A H45A 3.0074 no . .
H42A H46A 2.2179 no . .
H42B H44 3.5666 no . .
H42B H45A 3.5561 no . .
H44 H45A 2.8625 no . .
H44 H45B 2.4281 no . .
H45A H46A 2.3445 no . .
H45A H46B 2.3902 no . .
H45B H46A 2.8715 no . .
H45B H46B 2.3459 no . .
H47A H50A 2.5537 no . .
H47A H50C 3.3380 no . .
H47A H52C 3.2147 no . .
H47B H48A 3.0277 no . .
H47B H48C 3.4089 no . .
H47C H48A 3.4110 no . .
H47C H48C 2.9945 no . .
H47C H50A 3.3517 no . .
H47C H52A 3.4544 no . .
H47C H52C 2.6511 no . .
H48B H51B 2.5354 no . .
H48B H51C 3.3288 no . .
H48B H52A 3.2421 no . .
H48C H51B 3.3338 no . .
H48C H52A 2.6805 no . .
H48C H52C 3.4444 no . .
H50A H51A 3.5587 no . .
H50A H51C 3.5841 no . .
H50A H52A 3.5882 no . .
H50A H52B 2.9396 no . .
H50A H52C 2.5128 no . .
H50B H51A 2.4560 no . .
H50B H51B 3.5571 no . .
H50B H51C 2.9452 no . .
H50B H52A 3.5830 no . .
H50B H52B 2.4936 no . .
H50B H52C 3.0015 no . .
H50C H51A 2.9559 no . .
H50C H51B 3.5846 no . .
H50C H51C 2.5020 no . .
H50C H52B 3.5721 no . .
H50C H52C 3.5888 no . .
H51A H52A 2.9817 no . .
H51A H52B 2.5149 no . .
H51A H52C 3.5946 no . .
H51B H52A 2.5143 no . .
H51B H52B 2.9797 no . .
H51B H52C 3.5941 no . .
H51C H52A 3.5882 no . .
H51C H52B 3.5884 no . .
O1 H51A 3.5018 no . 2_646
O2 H13B 2.8635 no . 1_455
O2 H29 2.8985 no . 1_455
O2 H30B 3.0731 no . .
O2 H44 2.7530 no . 1_455
O2 H45B 2.5549 no . 1_455
O3 H28A 2.7556 no . .
O3 H29 3.0079 no . .
O3 H30B 2.9102 no . .
O3 H45B 3.5899 no . 1_455
O3 H47B 2.8794 no . .
O4 H32 3.1418 no . 2_646
O4 H35A 3.0113 no . 2_646
O4 H39A 3.0847 no . 2_746
O4 H41 2.4625 no . 2_746
O4 H42B 2.5840 no . 2_646
O5 H28B 2.6705 no . 2_646
O5 H42A 2.4830 no . 2_646
O5 H46A 3.3060 no . 2_646
O5 H50C 3.0071 no . 2_646
O7 H3A 2.7354 no . .
O7 H4B 3.2166 no . 1_655
O7 H18 2.7631 no . .
O7 H19B 2.5299 no . .
O7 H39B 2.8269 no . 1_455
O8 H2A 2.7155 no . 1_655
O8 H3A 3.2050 no . 1_655
O8 H4B 2.9548 no . 1_655
O8 H19B 3.4339 no . .
O8 H21B 2.6530 no . 1_655
O9 H9A 3.3495 no . 2_656
O9 H9B 2.8522 no . 2_656
O9 H24B 2.6878 no . 2_657
O9 H25A 2.6892 no . 2_657
O9 H26A 3.0967 no . 2_657
O10 H6 3.0543 no . 2_656
O10 H9A 2.6654 no . 2_656
O10 H13A 2.8889 no . 2_756
O10 H15 2.6777 no . 2_756
O10 H16B 2.9118 no . 2_656
C2 H8 3.4297 no . 1_455
C2 H19A 3.3954 no . 1_455
C3 H8 3.5913 no . 1_455
C4 H8 3.3513 no . 1_455
C4 H13B 2.9878 no . 1_455
C4 H18 3.5253 no . 1_455
C4 H19A 3.2185 no . 1_455
C4 H19B 3.4527 no . 1_455
C5 H13B 2.7265 no . 1_455
C5 H44 3.5605 no . 1_455
C6 H13B 3.4738 no . 1_455
C8 H12A 3.2964 no . 1_455
C8 H12B 3.4175 no . 1_455
C8 H13A 3.5963 no . 1_455
C8 H13B 3.4738 no . 1_455
C8 H26C 3.5513 no . 1_554
C8 H47B 3.5469 no . .
C9 H12A 3.3853 no . 1_455
C9 H13A 3.4640 no . 1_455
C9 H25A 3.4969 no . 1_554
C9 H26A 3.2902 no . 1_554
C9 H41 3.5627 no . 2_646
C10 H41 3.3785 no . 2_746
C10 H42B 3.1507 no . 2_646
C12 H8A 3.0090 no . 1_655
C12 H26A 3.4197 no . 1_654
C12 H47B 3.2533 no . .
C13 H4A 3.1053 no . 1_655
C13 H8A 3.1211 no . 1_655
C13 H9A 3.4794 no . 1_655
C13 H41 3.2435 no . 2_746
C14 H4A 2.9055 no . 1_655
C14 H4B 3.5106 no . 1_655
C15 H4A 3.1727 no . 1_655
C15 H28B 3.2641 no . 2_646
C15 H42A 2.8634 no . 2_646
C15 H42B 3.4286 no . 2_646
C16 H42A 2.7811 no . 2_646
C16 H46A 3.1068 no . 2_646
C18 H4B 3.5621 no . 1_655
C19 H2A 3.4145 no . 1_655
C19 H4A 3.4653 no . 1_655
C19 H4B 3.2371 no . 1_655
C19 H8 3.5846 no . .
C20 H21A 3.3581 no . 1_655
C20 H50C 3.5546 no . 2_646
C21 H20B 3.3427 no . 1_455
C21 H22B 3.4157 no . 1_455
C21 H34B 3.3442 no . 1_455
C21 H38A 3.3651 no . 1_455
C21 H48C 3.4903 no . 1_456
C22 H47C 3.2317 no . 1_556
C22 H48C 3.3723 no . 1_556
C22 H52A 3.5723 no . 1_556
C22 H52C 3.4936 no . 1_556
C24 H50B 3.3874 no . 2_546
C25 H9B 3.1836 no . 1_556
C25 H51A 3.4423 no . 2_646
C26 H8B 3.4842 no . 1_556
C26 H9B 3.1563 no . 1_556
C26 H12A 3.3091 no . 1_456
C26 H48A 3.4808 no . 1_456
C28 H3 3.3469 no . .
C28 H45A 3.3617 no . 1_455
C29 H3 3.4577 no . .
C30 H3 3.2833 no . .
C30 H39B 3.0014 no . 1_455
C30 H44 3.5367 no . 1_455
C30 H45A 3.2125 no . 1_455
C30 H45B 3.5000 no . 1_455
C31 H18 3.5549 no . .
C31 H39B 2.7264 no . 1_455
C32 H39B 3.4931 no . 1_455
C33 H21B 3.4829 no . 1_655
C34 H21B 3.4755 no . 1_655
C34 H38B 3.3115 no . 1_455
C34 H38C 3.4289 no . 1_455
C34 H39A 3.4994 no . 1_455
C34 H39B 3.4489 no . 1_455
C35 H25A 3.2935 no . 2_657
C35 H38B 3.4587 no . 1_455
C35 H39A 3.4224 no . 1_455
C36 H24B 3.4907 no . 2_657
C36 H25A 3.3076 no . 2_657
C38 H21B 3.1654 no . 1_655
C38 H22A 3.3055 no . 1_655
C38 H34A 3.0132 no . 1_655
C38 H52B 3.4684 no . 1_656
C39 H30A 3.0878 no . 1_655
C39 H34A 3.0440 no . 1_655
C39 H35A 3.4982 no . 1_655
C40 H30A 2.8695 no . 1_655
C40 H30B 3.4708 no . 1_655
C41 H9A 2.7966 no . 2_656
C41 H13A 2.9342 no . 2_756
C41 H15 2.9652 no . 2_756
C41 H30A 3.1454 no . 1_655
C42 H6 3.5695 no . 2_656
C42 H9A 3.4292 no . 2_656
C42 H16B 2.9747 no . 2_656
C44 H30B 3.5510 no . 1_655
C45 H28A 3.3995 no . 1_655
C45 H30A 3.4753 no . 1_655
C45 H30B 3.2611 no . 1_655
C46 H47A 3.3447 no . 1_655
C47 H8B 3.3660 no . .
C47 H12C 3.5364 no . .
C47 H22C 3.3044 no . 1_554
C47 H46B 3.3815 no . 1_455
C48 H21C 3.2460 no . 1_654
C48 H26B 3.5949 no . 1_654
C50 H20A 3.2525 no . 2_656
C50 H46B 3.5716 no . 1_455
C51 H20A 3.2234 no . 2_656
C51 H24C 3.2907 no . 2_656
C51 H25C 3.4193 no . 2_656
C52 H22C 3.4528 no . 1_554
C52 H35B 3.5473 no . 1_554
C52 H38B 3.1134 no . 1_454
H1 H38C 2.9905 no . 1_455
H2A O8 2.7155 no . 1_455
H2A C19 3.4145 no . 1_455
H2A H8 2.5837 no . 1_455
H2A H19A 3.0378 no . 1_455
H2A H19B 3.0201 no . 1_455
H2A H20B 3.2560 no . 1_455
H2B H19A 2.9720 no . 1_455
H3A O7 2.7354 no . .
H3A O8 3.2050 no . 1_455
H3A H8 3.3439 no . 1_455
H3 C28 3.3469 no . .
H3 C29 3.4577 no . .
H3 C30 3.2833 no . .
H3 H28A 2.5295 no . .
H3 H29 3.1629 no . .
H3 H30B 2.4461 no . .
H3 H45B 2.7725 no . 1_455
H3 H47A 3.5966 no . .
H3 H47B 3.0281 no . .
H4A C13 3.1053 no . 1_455
H4A C14 2.9055 no . 1_455
H4A C15 3.1727 no . 1_455
H4A C19 3.4653 no . 1_455
H4A H13A 3.1898 no . 1_455
H4A H13B 2.7000 no . 1_455
H4A H15 3.2575 no . 1_455
H4A H18 3.3394 no . 1_455
H4A H19A 2.7274 no . 1_455
H4A H19B 3.3792 no . 1_455
H4B O7 3.2166 no . 1_455
H4B O8 2.9548 no . 1_455
H4B C14 3.5106 no . 1_455
H4B C18 3.5621 no . 1_455
H4B C19 3.2371 no . 1_455
H4B H8 2.4824 no . 1_455
H4B H13B 3.0390 no . 1_455
H4B H18 2.9048 no . 1_455
H4B H19A 2.8907 no . 1_455
H4B H19B 2.6984 no . 1_455
H4B H44 3.3013 no . 1_455
H6 O10 3.0543 no . 2_646
H6 C42 3.5695 no . 2_646
H6 H13A 3.1598 no . 1_455
H6 H13B 3.2014 no . 1_455
H6 H42A 3.3641 no . 2_646
H6 H42B 3.5910 no . 2_646
H8A C12 3.0090 no . 1_455
H8A C13 3.1211 no . 1_455
H8A H12A 2.6769 no . 1_455
H8A H12B 2.5625 no . 1_455
H8A H13A 2.9071 no . 1_455
H8A H13B 2.5556 no . 1_455
H8B C26 3.4842 no . 1_554
H8B C47 3.3660 no . .
H8B H12A 3.4787 no . 1_455
H8B H12B 3.5166 no . 1_455
H8B H26A 3.2580 no . 1_554
H8B H26C 2.8172 no . 1_554
H8B H47A 3.5605 no . .
H8B H47B 2.7432 no . .
H8B H47C 3.3021 no . .
H8 C2 3.4297 no . 1_655
H8 C3 3.5913 no . 1_655
H8 C4 3.3513 no . 1_655
H8 C19 3.5846 no . .
H8 H2A 2.5837 no . 1_655
H8 H3A 3.3439 no . 1_655
H8 H4B 2.4824 no . 1_655
H8 H19B 2.6433 no . .
H8 H21B 2.9069 no . 1_655
H9A O9 3.3495 no . 2_646
H9A O10 2.6654 no . 2_646
H9A C13 3.4794 no . 1_455
H9A C41 2.7966 no . 2_646
H9A C42 3.4292 no . 2_646
H9A H12A 3.1125 no . 1_455
H9A H13A 2.6556 no . 1_455
H9A H13B 3.4826 no . 1_455
H9A H26A 3.5887 no . 1_554
H9A H41 2.6336 no . 2_646
H9A H42B 3.1325 no . 2_646
H9B O9 2.8522 no . 2_646
H9B C25 3.1836 no . 1_554
H9B C26 3.1563 no . 1_554
H9B H12A 3.2536 no . 1_455
H9B H25A 2.5482 no . 1_554
H9B H25B 3.0747 no . 1_554
H9B H26A 2.4810 no . 1_554
H9B H26C 3.0861 no . 1_554
H12A C8 3.2964 no . 1_655
H12A C9 3.3853 no . 1_655
H12A C26 3.3091 no . 1_654
H12A H8A 2.6769 no . 1_655
H12A H8B 3.4787 no . 1_655
H12A H9A 3.1125 no . 1_655
H12A H9B 3.2536 no . 1_655
H12A H26A 2.6240 no . 1_654
H12A H26B 3.3457 no . 1_654
H12A H26C 3.4861 no . 1_654
H12A H41 3.5268 no . 2_746
H12B C8 3.4175 no . 1_655
H12B H8A 2.5625 no . 1_655
H12B H8B 3.5166 no . 1_655
H12B H27 3.0606 no . .
H12B H47B 2.9432 no . .
H12B H48A 3.4189 no . .
H12C C47 3.5364 no . .
H12C H25B 3.1296 no . 1_554
H12C H26A 3.5178 no . 1_654
H12C H26B 3.5301 no . 1_654
H12C H47B 2.7076 no . .
H12C H47C 3.5478 no . .
H13A O10 2.8889 no . 2_746
H13A C8 3.5963 no . 1_655
H13A C9 3.4640 no . 1_655
H13A C41 2.9342 no . 2_746
H13A H4A 3.1898 no . 1_655
H13A H6 3.1598 no . 1_655
H13A H8A 2.9071 no . 1_655
H13A H9A 2.6556 no . 1_655
H13A H41 2.3342 no . 2_746
H13B O2 2.8635 no . 1_655
H13B C4 2.9878 no . 1_655
H13B C5 2.7265 no . 1_655
H13B C6 3.4738 no . 1_655
H13B C8 3.4738 no . 1_655
H13B H4A 2.7000 no . 1_655
H13B H4B 3.0390 no . 1_655
H13B H6 3.2014 no . 1_655
H13B H8A 2.5556 no . 1_655
H13B H9A 3.4826 no . 1_655
H15 O10 2.6777 no . 2_746
H15 C41 2.9652 no . 2_746
H15 H4A 3.2575 no . 1_655
H15 H28B 3.0704 no . 2_646
H15 H30A 3.5166 no . 2_646
H15 H41 2.8534 no . 2_746
H15 H42A 3.0634 no . 2_646
H15 H42B 3.3464 no . 2_646
H15 H45A 2.9115 no . 2_746
H16A H42A 3.2199 no . 2_646
H16A H46A 2.8207 no . 2_646
H16A H50C 3.2850 no . 2_646
H16A H51C 3.0962 no . 2_646
H16B O10 2.9118 no . 2_646
H16B C42 2.9747 no . 2_646
H16B H42A 2.2678 no . 2_646
H16B H42B 3.4659 no . 2_646
H16B H46A 2.7806 no . 2_646
H18 O7 2.7631 no . .
H18 C4 3.5253 no . 1_655
H18 C31 3.5549 no . .
H18 H4A 3.3394 no . 1_655
H18 H4B 2.9048 no . 1_655
H18 H30B 3.3724 no . .
H19A C2 3.3954 no . 1_655
H19A C4 3.2185 no . 1_655
H19A H2A 3.0378 no . 1_655
H19A H2B 2.9720 no . 1_655
H19A H4A 2.7274 no . 1_655
H19A H4B 2.8907 no . 1_655
H19A H50C 3.4668 no . 2_646
H19B O7 2.5299 no . .
H19B O8 3.4339 no . .
H19B C4 3.4527 no . 1_655
H19B H2A 3.0201 no . 1_655
H19B H4A 3.3792 no . 1_655
H19B H4B 2.6984 no . 1_655
H19B H8 2.6433 no . .
H20A C50 3.2525 no . 2_646
H20A C51 3.2234 no . 2_646
H20A H50B 2.9855 no . 2_646
H20A H50C 2.7290 no . 2_646
H20A H51A 2.9622 no . 2_646
H20A H51C 2.6875 no . 2_646
H20B C21 3.3427 no . 1_655
H20B H2A 3.2560 no . 1_655
H20B H21A 2.4080 no . 1_655
H20B H21B 3.5637 no . 1_655
H20B H24A 3.2706 no . 1_655
H20B H50B 3.3835 no . 2_646
H21A C20 3.3581 no . 1_455
H21A H20B 2.4080 no . 1_455
H21A H22A 3.4742 no . 1_455
H21A H22B 2.9905 no . 1_455
H21B O8 2.6530 no . 1_455
H21B C33 3.4829 no . 1_455
H21B C34 3.4755 no . 1_455
H21B C38 3.1654 no . 1_455
H21B H8 2.9069 no . 1_455
H21B H20B 3.5637 no . 1_455
H21B H34B 2.7242 no . 1_455
H21B H38A 2.6551 no . 1_455
H21B H38C 2.8413 no . 1_455
H21C C48 3.2460 no . 1_456
H21C H22A 3.4349 no . 1_455
H21C H22B 2.9328 no . 1_455
H21C H34B 3.1817 no . 1_455
H21C H38A 3.2676 no . 1_455
H21C H48A 3.4376 no . 1_456
H21C H48B 3.3434 no . 1_456
H21C H48C 2.5123 no . 1_456
H22A C38 3.3055 no . 1_455
H22A H21A 3.4742 no . 1_655
H22A H21C 3.4349 no . 1_655
H22A H34B 3.5040 no . .
H22A H38A 3.2233 no . 1_455
H22A H38B 3.4445 no . 1_455
H22A H38C 2.7422 no . 1_455
H22A H48C 3.4134 no . 1_556
H22A H52A 3.1151 no . 1_556
H22A H52C 3.3172 no . 1_556
H22B C21 3.4157 no . 1_655
H22B H21A 2.9905 no . 1_655
H22B H21C 2.9328 no . 1_655
H22B H26B 3.1820 no . 1_655
H22B H47C 3.3361 no . 1_556
H22B H48C 2.9500 no . 1_556
H22C C47 3.3044 no . 1_556
H22C C52 3.4528 no . 1_556
H22C H47C 2.3545 no . 1_556
H22C H48C 3.2073 no . 1_556
H22C H52A 3.2272 no . 1_556
H22C H52C 2.7964 no . 1_556
H24A H20B 3.2706 no . 1_455
H24A H25C 3.2803 no . 1_455
H24A H50B 3.1271 no . 2_546
H24B O9 2.6878 no . 2_647
H24B C36 3.4907 no . 2_647
H24B H52B 3.2022 no . 2_546
H24C C51 3.2907 no . 2_646
H24C H50B 2.9208 no . 2_546
H24C H51A 3.0094 no . 2_646
H24C H51B 3.0973 no . 2_646
H24C H51C 3.2114 no . 2_646
H24C H52B 3.5785 no . 2_546
H25A O9 2.6892 no . 2_647
H25A C9 3.4969 no . 1_556
H25A C35 3.2935 no . 2_647
H25A C36 3.3076 no . 2_647
H25A H9B 2.5482 no . 1_556
H25A H35A 3.1241 no . 2_647
H25A H35B 3.0065 no . 2_647
H25B H9B 3.0747 no . 1_556
H25B H12C 3.1296 no . 1_556
H25B H26B 3.3958 no . 1_655
H25C C51 3.4193 no . 2_646
H25C H24A 3.2803 no . 1_655
H25C H35B 3.5207 no . 2_647
H25C H51A 2.5374 no . 2_646
H25C H51B 3.5796 no . 2_646
H26A O9 3.0967 no . 2_647
H26A C9 3.2902 no . 1_556
H26A C12 3.4197 no . 1_456
H26A H8B 3.2580 no . 1_556
H26A H9A 3.5887 no . 1_556
H26A H9B 2.4810 no . 1_556
H26A H12A 2.6240 no . 1_456
H26A H12C 3.5178 no . 1_456
H26B C48 3.5949 no . 1_456
H26B H12A 3.3457 no . 1_456
H26B H12C 3.5301 no . 1_456
H26B H22B 3.1820 no . 1_455
H26B H25B 3.3958 no . 1_455
H26B H48A 3.0982 no . 1_456
H26B H48C 3.1896 no . 1_456
H26C C8 3.5513 no . 1_556
H26C H8B 2.8172 no . 1_556
H26C H9B 3.0861 no . 1_556
H26C H12A 3.4861 no . 1_456
H26C H47C 3.1542 no . 1_556
H26C H48A 2.9801 no . 1_456
H27 H12B 3.0606 no . .
H27 H47A 3.5821 no . 1_655
H28A O3 2.7556 no . .
H28A C45 3.3995 no . 1_455
H28A H3 2.5295 no . .
H28A H45A 2.9989 no . 1_455
H28A H45B 3.0236 no . 1_455
H28A H46B 3.2693 no . 1_455
H28B O5 2.6705 no . 2_656
H28B C15 3.2641 no . 2_656
H28B H15 3.0704 no . 2_656
H28B H45A 2.9308 no . 1_455
H29 O2 2.8985 no . 1_655
H29 O3 3.0079 no . .
H29 H3 3.1629 no . .
H30A C39 3.0878 no . 1_455
H30A C40 2.8695 no . 1_455
H30A C41 3.1454 no . 1_455
H30A C45 3.4753 no . 1_455
H30A H15 3.5166 no . 2_656
H30A H39A 3.1497 no . 1_455
H30A H39B 2.7242 no . 1_455
H30A H41 3.2352 no . 1_455
H30A H44 3.3545 no . 1_455
H30A H45A 2.7181 no . 1_455
H30A H45B 3.4192 no . 1_455
H30B O2 3.0731 no . .
H30B O3 2.9102 no . .
H30B C40 3.4708 no . 1_455
H30B C44 3.5510 no . 1_455
H30B C45 3.2611 no . 1_455
H30B H3 2.4461 no . .
H30B H18 3.3724 no . .
H30B H39B 3.0459 no . 1_455
H30B H44 2.9114 no . 1_455
H30B H45A 2.8879 no . 1_455
H30B H45B 2.7517 no . 1_455
H32 O4 3.1418 no . 2_656
H32 H39A 3.1394 no . 1_455
H32 H39B 3.2437 no . 1_455
H34A C38 3.0132 no . 1_455
H34A C39 3.0440 no . 1_455
H34A H38B 2.6836 no . 1_455
H34A H38C 2.5797 no . 1_455
H34A H39A 2.7854 no . 1_455
H34A H39B 2.5157 no . 1_455
H34B C21 3.3442 no . 1_655
H34B H21B 2.7242 no . 1_655
H34B H21C 3.1817 no . 1_655
H34B H22A 3.5040 no . .
H34B H38B 3.4592 no . 1_455
H34B H38C 3.5000 no . 1_455
H34B H52A 3.2052 no . 1_556
H35A O4 3.0113 no . 2_656
H35A C39 3.4982 no . 1_455
H35A H25A 3.1241 no . 2_657
H35A H38B 3.2124 no . 1_455
H35A H39A 2.6440 no . 1_455
H35A H39B 3.5416 no . 1_455
H35B C52 3.5473 no . 1_556
H35B H25A 3.0065 no . 2_657
H35B H25C 3.5207 no . 2_657
H35B H38B 3.3313 no . 1_455
H35B H51A 3.4210 no . 1_556
H35B H51B 3.0752 no . 1_556
H35B H52A 2.9488 no . 1_556
H35B H52B 3.3052 no . 1_556
H38A C21 3.3651 no . 1_655
H38A H21B 2.6551 no . 1_655
H38A H21C 3.2676 no . 1_655
H38A H22A 3.2233 no . 1_655
H38A H52B 3.3969 no . 1_656
H38A H52C 3.2796 no . 1_656
H38B C34 3.3115 no . 1_655
H38B C35 3.4587 no . 1_655
H38B C52 3.1134 no . 1_656
H38B H22A 3.4445 no . 1_655
H38B H34A 2.6836 no . 1_655
H38B H34B 3.4592 no . 1_655
H38B H35A 3.2124 no . 1_655
H38B H35B 3.3313 no . 1_655
H38B H52A 2.9296 no . 1_656
H38B H52B 2.6923 no . 1_656
H38B H52C 3.2137 no . 1_656
H38C C34 3.4289 no . 1_655
H38C H1 2.9905 no . 1_655
H38C H21B 2.8413 no . 1_655
H38C H22A 2.7422 no . 1_655
H38C H34A 2.5797 no . 1_655
H38C H34B 3.5000 no . 1_655
H39A O4 3.0847 no . 2_756
H39A C34 3.4994 no . 1_655
H39A C35 3.4224 no . 1_655
H39A H30A 3.1497 no . 1_655
H39A H32 3.1394 no . 1_655
H39A H34A 2.7854 no . 1_655
H39A H35A 2.6440 no . 1_655
H39B O7 2.8269 no . 1_655
H39B C30 3.0014 no . 1_655
H39B C31 2.7264 no . 1_655
H39B C32 3.4931 no . 1_655
H39B C34 3.4489 no . 1_655
H39B H30A 2.7242 no . 1_655
H39B H30B 3.0459 no . 1_655
H39B H32 3.2437 no . 1_655
H39B H34A 2.5157 no . 1_655
H39B H35A 3.5416 no . 1_655
H41 O4 2.4625 no . 2_756
H41 C9 3.5627 no . 2_656
H41 C10 3.3785 no . 2_756
H41 C13 3.2435 no . 2_756
H41 H9A 2.6336 no . 2_656
H41 H12A 3.5268 no . 2_756
H41 H13A 2.3342 no . 2_756
H41 H15 2.8534 no . 2_756
H41 H30A 3.2352 no . 1_655
H42A O5 2.4830 no . 2_656
H42A C15 2.8634 no . 2_656
H42A C16 2.7811 no . 2_656
H42A H6 3.3641 no . 2_656
H42A H15 3.0634 no . 2_656
H42A H16A 3.2199 no . 2_656
H42A H16B 2.2678 no . 2_656
H42B O4 2.5840 no . 2_656
H42B C10 3.1507 no . 2_656
H42B C15 3.4286 no . 2_656
H42B H6 3.5910 no . 2_656
H42B H9A 3.1325 no . 2_656
H42B H15 3.3464 no . 2_656
H42B H16B 3.4659 no . 2_656
H44 O2 2.7530 no . 1_655
H44 C5 3.5605 no . 1_655
H44 C30 3.5367 no . 1_655
H44 H4B 3.3013 no . 1_655
H44 H30A 3.3545 no . 1_655
H44 H30B 2.9114 no . 1_655
H45A C28 3.3617 no . 1_655
H45A C30 3.2125 no . 1_655
H45A H15 2.9115 no . 2_756
H45A H28A 2.9989 no . 1_655
H45A H28B 2.9308 no . 1_655
H45A H30A 2.7181 no . 1_655
H45A H30B 2.8879 no . 1_655
H45B O2 2.5549 no . 1_655
H45B O3 3.5899 no . 1_655
H45B C30 3.5000 no . 1_655
H45B H3 2.7725 no . 1_655
H45B H28A 3.0236 no . 1_655
H45B H30A 3.4192 no . 1_655
H45B H30B 2.7517 no . 1_655
H46A O5 3.3060 no . 2_656
H46A C16 3.1068 no . 2_656
H46A H16A 2.8207 no . 2_656
H46A H16B 2.7806 no . 2_656
H46B C47 3.3815 no . 1_655
H46B C50 3.5716 no . 1_655
H46B H28A 3.2693 no . 1_655
H46B H47A 2.4062 no . 1_655
H46B H50A 2.7958 no . 1_655
H46B H50C 3.4849 no . 1_655
H47A C46 3.3447 no . 1_455
H47A H3 3.5966 no . .
H47A H8B 3.5605 no . .
H47A H27 3.5821 no . 1_455
H47A H46B 2.4062 no . 1_455
H47A H48A 3.4036 no . 1_455
H47A H48B 3.3896 no . 1_455
H47B O3 2.8794 no . .
H47B C8 3.5469 no . .
H47B C12 3.2533 no . .
H47B H3 3.0281 no . .
H47B H8B 2.7432 no . .
H47B H12B 2.9432 no . .
H47B H12C 2.7076 no . .
H47C C22 3.2317 no . 1_554
H47C H8B 3.3021 no . .
H47C H12C 3.5478 no . .
H47C H22B 3.3361 no . 1_554
H47C H22C 2.3545 no . 1_554
H47C H26C 3.1542 no . 1_554
H47C H48A 3.3285 no . 1_455
H47C H48B 3.3050 no . 1_455
H48A C26 3.4808 no . 1_654
H48A H12B 3.4189 no . .
H48A H21C 3.4376 no . 1_654
H48A H26B 3.0982 no . 1_654
H48A H26C 2.9801 no . 1_654
H48A H47A 3.4036 no . 1_655
H48A H47C 3.3285 no . 1_655
H48B H21C 3.3434 no . 1_654
H48B H47A 3.3896 no . 1_655
H48B H47C 3.3050 no . 1_655
H48B H50A 3.2929 no . 1_655
H48B H52C 2.9406 no . 1_655
H48C C21 3.4903 no . 1_654
H48C C22 3.3723 no . 1_554
H48C H21C 2.5123 no . 1_654
H48C H22A 3.4134 no . 1_554
H48C H22B 2.9500 no . 1_554
H48C H22C 3.2073 no . 1_554
H48C H26B 3.1896 no . 1_654
H50A H46B 2.7958 no . 1_455
H50A H48B 3.2929 no . 1_455
H50A H51C 3.5294 no . 1_455
H50B C24 3.3874 no . 2_556
H50B H20A 2.9855 no . 2_656
H50B H20B 3.3835 no . 2_656
H50B H24A 3.1271 no . 2_556
H50B H24C 2.9208 no . 2_556
H50C O5 3.0071 no . 2_656
H50C C20 3.5546 no . 2_656
H50C H16A 3.2850 no . 2_656
H50C H19A 3.4668 no . 2_656
H50C H20A 2.7290 no . 2_656
H50C H46B 3.4849 no . 1_455
H51A O1 3.5018 no . 2_656
H51A C25 3.4423 no . 2_656
H51A H20A 2.9622 no . 2_656
H51A H24C 3.0094 no . 2_656
H51A H25C 2.5374 no . 2_656
H51A H35B 3.4210 no . 1_554
H51B H24C 3.0973 no . 2_656
H51B H25C 3.5796 no . 2_656
H51B H35B 3.0752 no . 1_554
H51C H16A 3.0962 no . 2_656
H51C H20A 2.6875 no . 2_656
H51C H24C 3.2114 no . 2_656
H51C H50A 3.5294 no . 1_655
H52A C22 3.5723 no . 1_554
H52A H22A 3.1151 no . 1_554
H52A H22C 3.2272 no . 1_554
H52A H34B 3.2052 no . 1_554
H52A H35B 2.9488 no . 1_554
H52A H38B 2.9296 no . 1_454
H52B C38 3.4684 no . 1_454
H52B H24B 3.2022 no . 2_556
H52B H24C 3.5785 no . 2_556
H52B H35B 3.3052 no . 1_554
H52B H38A 3.3969 no . 1_454
H52B H38B 2.6923 no . 1_454
H52C C22 3.4936 no . 1_554
H52C H22A 3.3172 no . 1_554
H52C H22C 2.7964 no . 1_554
H52C H38A 3.2796 no . 1_454
H52C H38B 3.2137 no . 1_454
H52C H48B 2.9406 no . 1_455

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H3 O2 . . . 2.763(3) 0.840 2.116 133.7 no
O8 H8 O7 . . . 2.762(3) 0.840 2.083 137.6 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_sc0868
_database_code_depnum_ccdc_archive 'CCDC 1027185'
_audit_update_record             
;
2014-10-01 deposited with the CCDC.
2015-03-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C18 H30 O5 Si'
_chemical_formula_moiety         'C18 H30 O5 Si'
_chemical_formula_weight         354.52
_chemical_melting_point          118
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.0079(2)
_cell_length_b                   6.36439(12)
_cell_length_c                   13.7975(10)
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.712(8)
_cell_angle_gamma                90.0000
_cell_volume                     904.15(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9024
_cell_measurement_theta_min      3.42
_cell_measurement_theta_max      68.19
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384.00
_exptl_absorpt_coefficient_mu    1.357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_T_max  0.973

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            10835
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_full        68.23
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3171
_reflns_number_gt                3083
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0816
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3171
_refine_ls_number_parameters     223
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0517P)²+0.1590P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1351 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.01(3)

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.2541 0.3302
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.46121(4) 0.49779(8) 0.78341(3) 0.02066(12) Uani 1.0 2 d . . .
O1 O 0.05011(12) 0.8258(2) 0.59106(9) 0.0241(3) Uani 1.0 2 d . . .
O2 O -0.14492(12) 0.9567(2) 0.59441(10) 0.0300(4) Uani 1.0 2 d . . .
O3 O 0.04904(11) 1.05465(18) 0.72188(9) 0.0224(3) Uani 1.0 2 d . . .
O4 O 0.10970(13) 0.8195(3) 1.06020(9) 0.0301(4) Uani 1.0 2 d . . .
O5 O 0.31363(11) 0.5956(3) 0.73646(9) 0.0262(3) Uani 1.0 2 d . . .
C1 C 0.25829(16) 0.7540(3) 0.78017(14) 0.0213(4) Uani 1.0 2 d . . .
C2 C 0.11737(16) 0.6936(3) 0.76671(13) 0.0188(4) Uani 1.0 2 d . . .
C3 C 0.04458(17) 0.6408(3) 0.65120(14) 0.0211(4) Uani 1.0 2 d . . .
C4 C -0.09791(17) 0.5873(4) 0.62671(14) 0.0255(4) Uani 1.0 2 d . . .
C5 C -0.16213(17) 0.7796(4) 0.65407(14) 0.0274(4) Uani 1.0 2 d . . .
C6 C -0.09862(16) 0.8350(3) 0.76877(14) 0.0241(4) Uani 1.0 2 d . . .
C7 C 0.04521(16) 0.8843(3) 0.79019(14) 0.0198(4) Uani 1.0 2 d . . .
C8 C -0.01304(17) 0.9975(4) 0.61687(13) 0.0259(4) Uani 1.0 2 d . . .
C9 C 0.11078(16) 0.9619(3) 0.90096(13) 0.0216(4) Uani 1.0 2 d . . .
C10 C 0.12712(16) 0.7874(3) 0.97897(13) 0.0221(4) Uani 1.0 2 d . . .
C11 C 0.17075(17) 0.5752(3) 0.95430(13) 0.0236(4) Uani 1.0 2 d . . .
C12 C 0.11715(15) 0.5118(3) 0.83931(12) 0.0207(4) Uani 1.0 2 d . . .
C13 C 0.4718(2) 0.3125(4) 0.89101(15) 0.0341(5) Uani 1.0 2 d . . .
C14 C 0.58542(18) 0.7073(4) 0.83642(16) 0.0308(5) Uani 1.0 2 d . . .
C15 C 0.48405(17) 0.3601(3) 0.67064(14) 0.0225(4) Uani 1.0 2 d . . .
C16 C 0.62361(18) 0.2758(4) 0.70212(15) 0.0293(5) Uani 1.0 2 d . . .
C17 C 0.38773(19) 0.1769(4) 0.63513(16) 0.0290(5) Uani 1.0 2 d . . .
C18 C 0.45817(18) 0.5153(4) 0.58082(13) 0.0299(5) Uani 1.0 2 d . . .
H1A H 0.2589 0.8899 0.7454 0.0255 Uiso 1.0 2 calc R . .
H1B H 0.3103 0.7700 0.8547 0.0255 Uiso 1.0 2 calc R . .
H3 H 0.0888 0.5207 0.6305 0.0253 Uiso 1.0 2 calc R . .
H4A H -0.1062 0.4644 0.6680 0.0306 Uiso 1.0 2 calc R . .
H4B H -0.1399 0.5530 0.5523 0.0306 Uiso 1.0 2 calc R . .
H5 H -0.2569 0.7522 0.6372 0.0329 Uiso 1.0 2 calc R . .
H6A H -0.1063 0.7155 0.8122 0.0289 Uiso 1.0 2 calc R . .
H6B H -0.1422 0.9585 0.7856 0.0289 Uiso 1.0 2 calc R . .
H8 H -0.0063 1.1196 0.5734 0.0311 Uiso 1.0 2 calc R . .
H9A H 0.1971 1.0207 0.9090 0.0259 Uiso 1.0 2 calc R . .
H9B H 0.0580 1.0759 0.9149 0.0259 Uiso 1.0 2 calc R . .
H11A H 0.1446 0.4670 0.9947 0.0283 Uiso 1.0 2 calc R . .
H11B H 0.2668 0.5746 0.9781 0.0283 Uiso 1.0 2 calc R . .
H12A H 0.1702 0.3953 0.8280 0.0248 Uiso 1.0 2 calc R . .
H12B H 0.0272 0.4597 0.8217 0.0248 Uiso 1.0 2 calc R . .
H13A H 0.5542 0.2357 0.9113 0.0409 Uiso 1.0 2 calc R . .
H13B H 0.3994 0.2127 0.8677 0.0409 Uiso 1.0 2 calc R . .
H13C H 0.4673 0.3919 0.9505 0.0409 Uiso 1.0 2 calc R . .
H14A H 0.5627 0.7914 0.8870 0.0370 Uiso 1.0 2 calc R . .
H14B H 0.5881 0.7980 0.7798 0.0370 Uiso 1.0 2 calc R . .
H14C H 0.6708 0.6427 0.8703 0.0370 Uiso 1.0 2 calc R . .
H16A H 0.6849 0.3936 0.7210 0.0351 Uiso 1.0 2 calc R . .
H16B H 0.6336 0.1991 0.6438 0.0351 Uiso 1.0 2 calc R . .
H16C H 0.6412 0.1811 0.7615 0.0351 Uiso 1.0 2 calc R . .
H17A H 0.4068 0.0723 0.6907 0.0348 Uiso 1.0 2 calc R . .
H17B H 0.3958 0.1119 0.5733 0.0348 Uiso 1.0 2 calc R . .
H17C H 0.2990 0.2295 0.6188 0.0348 Uiso 1.0 2 calc R . .
H18A H 0.3676 0.5622 0.5580 0.0359 Uiso 1.0 2 calc R . .
H18B H 0.4744 0.4462 0.5231 0.0359 Uiso 1.0 2 calc R . .
H18C H 0.5159 0.6368 0.6038 0.0359 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, 2006)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Si1 O5 1.6436(13) yes . .
Si1 C13 1.867(3) yes . .
Si1 C14 1.864(2) yes . .
Si1 C15 1.879(3) yes . .
O1 C3 1.454(3) yes . .
O1 C8 1.407(3) yes . .
O2 C5 1.447(3) yes . .
O2 C8 1.397(3) yes . .
O3 C7 1.447(3) yes . .
O3 C8 1.413(2) yes . .
O4 C10 1.219(3) yes . .
O5 C1 1.418(3) yes . .
C1 C2 1.544(3) yes . .
C2 C3 1.547(3) yes . .
C2 C7 1.546(3) yes . .
C2 C12 1.531(3) yes . .
C3 C4 1.522(3) yes . .
C4 C5 1.526(3) yes . .
C5 C6 1.528(3) yes . .
C6 C7 1.537(3) yes . .
C7 C9 1.523(3) yes . .
C9 C10 1.513(3) yes . .
C10 C11 1.512(3) yes . .
C11 C12 1.538(3) yes . .
C15 C16 1.538(3) yes . .
C15 C17 1.535(3) yes . .
C15 C18 1.531(3) yes . .
C1 H1A 0.990 no . .
C1 H1B 0.990 no . .
C3 H3 1.000 no . .
C4 H4A 0.990 no . .
C4 H4B 0.990 no . .
C5 H5 1.000 no . .
C6 H6A 0.990 no . .
C6 H6B 0.990 no . .
C8 H8 1.000 no . .
C9 H9A 0.990 no . .
C9 H9B 0.990 no . .
C11 H11A 0.990 no . .
C11 H11B 0.990 no . .
C12 H12A 0.990 no . .
C12 H12B 0.990 no . .
C13 H13A 0.980 no . .
C13 H13B 0.980 no . .
C13 H13C 0.980 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .
C17 H17A 0.980 no . .
C17 H17B 0.980 no . .
C17 H17C 0.980 no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C18 H18C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O5 Si1 C13 109.11(9) yes . . .
O5 Si1 C14 111.68(9) yes . . .
O5 Si1 C15 104.68(7) yes . . .
C13 Si1 C14 108.00(10) yes . . .
C13 Si1 C15 112.03(10) yes . . .
C14 Si1 C15 111.36(10) yes . . .
C3 O1 C8 111.13(16) yes . . .
C5 O2 C8 110.69(13) yes . . .
C7 O3 C8 111.11(14) yes . . .
Si1 O5 C1 127.94(10) yes . . .
O5 C1 C2 109.65(14) yes . . .
C1 C2 C3 108.08(17) yes . . .
C1 C2 C7 110.37(14) yes . . .
C1 C2 C12 110.08(13) yes . . .
C3 C2 C7 105.62(13) yes . . .
C3 C2 C12 112.94(14) yes . . .
C7 C2 C12 109.66(17) yes . . .
O1 C3 C2 107.52(14) yes . . .
O1 C3 C4 107.60(14) yes . . .
C2 C3 C4 113.28(18) yes . . .
C3 C4 C5 107.27(16) yes . . .
O2 C5 C4 108.59(17) yes . . .
O2 C5 C6 107.79(15) yes . . .
C4 C5 C6 111.03(14) yes . . .
C5 C6 C7 108.01(17) yes . . .
O3 C7 C2 108.43(17) yes . . .
O3 C7 C6 107.06(13) yes . . .
O3 C7 C9 107.35(14) yes . . .
C2 C7 C6 111.70(15) yes . . .
C2 C7 C9 111.62(13) yes . . .
C6 C7 C9 110.46(17) yes . . .
O1 C8 O2 111.53(16) yes . . .
O1 C8 O3 110.86(13) yes . . .
O2 C8 O3 111.27(17) yes . . .
C7 C9 C10 111.77(15) yes . . .
O4 C10 C9 120.89(18) yes . . .
O4 C10 C11 121.49(17) yes . . .
C9 C10 C11 117.58(17) yes . . .
C10 C11 C12 115.47(14) yes . . .
C2 C12 C11 112.81(15) yes . . .
Si1 C15 C16 109.98(12) yes . . .
Si1 C15 C17 109.82(16) yes . . .
Si1 C15 C18 109.17(14) yes . . .
C16 C15 C17 109.49(16) yes . . .
C16 C15 C18 109.57(18) yes . . .
C17 C15 C18 108.79(14) yes . . .
O5 C1 H1A 109.734 no . . .
O5 C1 H1B 109.736 no . . .
C2 C1 H1A 109.743 no . . .
C2 C1 H1B 109.750 no . . .
H1A C1 H1B 108.210 no . . .
O1 C3 H3 109.450 no . . .
C2 C3 H3 109.455 no . . .
C4 C3 H3 109.460 no . . .
C3 C4 H4A 110.265 no . . .
C3 C4 H4B 110.263 no . . .
C5 C4 H4A 110.259 no . . .
C5 C4 H4B 110.258 no . . .
H4A C4 H4B 108.524 no . . .
O2 C5 H5 109.795 no . . .
C4 C5 H5 109.799 no . . .
C6 C5 H5 109.805 no . . .
C5 C6 H6A 110.099 no . . .
C5 C6 H6B 110.098 no . . .
C7 C6 H6A 110.101 no . . .
C7 C6 H6B 110.103 no . . .
H6A C6 H6B 108.429 no . . .
O1 C8 H8 107.657 no . . .
O2 C8 H8 107.656 no . . .
O3 C8 H8 107.657 no . . .
C7 C9 H9A 109.259 no . . .
C7 C9 H9B 109.263 no . . .
C10 C9 H9A 109.264 no . . .
C10 C9 H9B 109.265 no . . .
H9A C9 H9B 107.941 no . . .
C10 C11 H11A 108.410 no . . .
C10 C11 H11B 108.410 no . . .
C12 C11 H11A 108.408 no . . .
C12 C11 H11B 108.406 no . . .
H11A C11 H11B 107.462 no . . .
C2 C12 H12A 109.023 no . . .
C2 C12 H12B 109.023 no . . .
C11 C12 H12A 109.032 no . . .
C11 C12 H12B 109.028 no . . .
H12A C12 H12B 107.799 no . . .
Si1 C13 H13A 109.468 no . . .
Si1 C13 H13B 109.470 no . . .
Si1 C13 H13C 109.473 no . . .
H13A C13 H13B 109.471 no . . .
H13A C13 H13C 109.473 no . . .
H13B C13 H13C 109.473 no . . .
Si1 C14 H14A 109.473 no . . .
Si1 C14 H14B 109.468 no . . .
Si1 C14 H14C 109.471 no . . .
H14A C14 H14B 109.476 no . . .
H14A C14 H14C 109.471 no . . .
H14B C14 H14C 109.468 no . . .
C15 C16 H16A 109.467 no . . .
C15 C16 H16B 109.465 no . . .
C15 C16 H16C 109.470 no . . .
H16A C16 H16B 109.478 no . . .
H16A C16 H16C 109.470 no . . .
H16B C16 H16C 109.477 no . . .
C15 C17 H17A 109.469 no . . .
C15 C17 H17B 109.470 no . . .
C15 C17 H17C 109.476 no . . .
H17A C17 H17B 109.471 no . . .
H17A C17 H17C 109.470 no . . .
H17B C17 H17C 109.471 no . . .
C15 C18 H18A 109.472 no . . .
C15 C18 H18B 109.472 no . . .
C15 C18 H18C 109.478 no . . .
H18A C18 H18B 109.466 no . . .
H18A C18 H18C 109.469 no . . .
H18B C18 H18C 109.470 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C13 Si1 O5 C1 76.41(14) no . . . .
C14 Si1 O5 C1 -42.91(16) no . . . .
O5 Si1 C15 C16 175.45(10) no . . . .
O5 Si1 C15 C17 -63.99(11) no . . . .
O5 Si1 C15 C18 55.19(12) no . . . .
C15 Si1 O5 C1 -163.53(12) no . . . .
C13 Si1 C15 C16 -66.46(14) no . . . .
C13 Si1 C15 C17 54.11(12) no . . . .
C13 Si1 C15 C18 173.29(10) no . . . .
C14 Si1 C15 C16 54.62(14) no . . . .
C14 Si1 C15 C17 175.18(10) no . . . .
C14 Si1 C15 C18 -65.63(12) no . . . .
C3 O1 C8 O2 -62.10(15) no . . . .
C3 O1 C8 O3 62.50(18) no . . . .
C8 O1 C3 C2 -62.12(16) no . . . .
C8 O1 C3 C4 60.21(15) no . . . .
C5 O2 C8 O1 61.51(18) no . . . .
C5 O2 C8 O3 -62.9(2) no . . . .
C8 O2 C5 C4 -59.91(16) no . . . .
C8 O2 C5 C6 60.45(19) no . . . .
C7 O3 C8 O1 -61.60(19) no . . . .
C7 O3 C8 O2 63.14(19) no . . . .
C8 O3 C7 C2 60.74(16) no . . . .
C8 O3 C7 C6 -59.91(17) no . . . .
C8 O3 C7 C9 -178.53(13) no . . . .
Si1 O5 C1 C2 -138.61(11) no . . . .
O5 C1 C2 C3 -51.84(17) no . . . .
O5 C1 C2 C7 -166.88(12) no . . . .
O5 C1 C2 C12 71.94(17) no . . . .
C1 C2 C3 O1 -58.82(17) no . . . .
C1 C2 C3 C4 -177.57(13) no . . . .
C1 C2 C7 O3 57.52(16) no . . . .
C1 C2 C7 C6 175.26(13) no . . . .
C1 C2 C7 C9 -60.52(19) no . . . .
C1 C2 C12 C11 67.95(18) no . . . .
C3 C2 C7 O3 -59.06(16) no . . . .
C3 C2 C7 C6 58.68(19) no . . . .
C3 C2 C7 C9 -177.10(14) no . . . .
C7 C2 C3 O1 59.30(18) no . . . .
C7 C2 C3 C4 -59.45(18) no . . . .
C3 C2 C12 C11 -171.15(14) no . . . .
C12 C2 C3 O1 179.15(14) no . . . .
C12 C2 C3 C4 60.40(19) no . . . .
C7 C2 C12 C11 -53.66(16) no . . . .
C12 C2 C7 O3 178.96(11) no . . . .
C12 C2 C7 C6 -63.31(16) no . . . .
C12 C2 C7 C9 60.91(17) no . . . .
O1 C3 C4 C5 -58.06(18) no . . . .
C2 C3 C4 C5 60.64(18) no . . . .
C3 C4 C5 O2 58.37(16) no . . . .
C3 C4 C5 C6 -60.0(2) no . . . .
O2 C5 C6 C7 -58.17(18) no . . . .
C4 C5 C6 C7 60.6(2) no . . . .
C5 C6 C7 O3 57.79(18) no . . . .
C5 C6 C7 C2 -60.77(18) no . . . .
C5 C6 C7 C9 174.37(13) no . . . .
O3 C7 C9 C10 -172.92(13) no . . . .
C2 C7 C9 C10 -54.2(2) no . . . .
C6 C7 C9 C10 70.68(17) no . . . .
C7 C9 C10 O4 -140.33(16) no . . . .
C7 C9 C10 C11 42.0(2) no . . . .
O4 C10 C11 C12 146.20(15) no . . . .
C9 C10 C11 C12 -36.2(2) no . . . .
C10 C11 C12 C2 41.8(2) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 O5 3.2357(16) no . .
O1 C1 2.8353(19) no . .
O1 C5 2.782(3) no . .
O1 C6 3.396(3) no . .
O1 C7 2.792(3) no . .
O2 C2 3.455(2) no . .
O2 C3 2.802(3) no . .
O2 C7 2.809(2) no . .
O3 C1 2.882(2) no . .
O3 C3 2.803(3) no . .
O3 C4 3.418(3) no . .
O3 C5 2.794(3) no . .
O4 C7 3.561(3) no . .
O5 C3 2.788(2) no . .
O5 C12 3.024(3) no . .
O5 C17 3.244(3) no . .
O5 C18 3.134(3) no . .
C1 C8 3.412(3) no . .
C1 C9 3.013(3) no . .
C1 C10 3.529(3) no . .
C1 C11 3.104(3) no . .
C1 C14 3.418(3) no . .
C2 C5 2.966(3) no . .
C2 C8 2.824(3) no . .
C2 C10 2.953(3) no . .
C3 C6 2.907(3) no . .
C4 C7 2.938(3) no . .
C4 C8 2.793(3) no . .
C4 C12 3.087(2) no . .
C6 C8 2.783(3) no . .
C6 C10 3.095(3) no . .
C6 C11 3.565(3) no . .
C6 C12 3.030(3) no . .
C7 C11 2.949(3) no . .
C9 C12 2.996(3) no . .
C13 C16 3.567(4) no . .
C13 C17 3.429(3) no . .
C14 C16 3.421(4) no . .
C14 C18 3.521(3) no . .
O1 C8 3.454(3) no . 2_546
O2 C18 3.461(2) no . 2_556
O3 C12 3.285(2) no . 1_565
O4 C9 3.504(3) no . 2_547
O4 C11 3.433(3) no . 2_557
O4 C12 3.479(3) no . 2_557
O4 C16 3.555(2) no . 2_657
C8 O1 3.454(3) no . 2_556
C9 O4 3.504(3) no . 2_557
C11 O4 3.433(3) no . 2_547
C12 O3 3.285(2) no . 1_545
C12 O4 3.479(3) no . 2_547
C16 O4 3.555(2) no . 2_647
C18 O2 3.461(2) no . 2_546
Si1 H1A 3.2612 no . .
Si1 H1B 2.8082 no . .
Si1 H12A 3.5298 no . .
Si1 H16A 2.9565 no . .
Si1 H16C 2.9161 no . .
Si1 H17A 2.9644 no . .
Si1 H17C 2.8973 no . .
Si1 H18A 2.9384 no . .
Si1 H18C 2.8879 no . .
O1 H1A 2.5540 no . .
O1 H4A 3.2659 no . .
O1 H4B 2.6240 no . .
O2 H4A 3.2745 no . .
O2 H4B 2.6397 no . .
O2 H6A 3.2654 no . .
O2 H6B 2.6271 no . .
O3 H1A 2.4518 no . .
O3 H1B 3.3442 no . .
O3 H6A 3.2626 no . .
O3 H6B 2.6240 no . .
O3 H9A 2.5279 no . .
O3 H9B 2.6335 no . .
O4 H6A 3.4710 no . .
O4 H9A 2.8876 no . .
O4 H9B 2.4898 no . .
O4 H11A 2.4984 no . .
O4 H11B 2.8440 no . .
O5 H3 2.4352 no . .
O5 H11B 3.5512 no . .
O5 H12A 2.6691 no . .
O5 H13B 2.9828 no . .
O5 H13C 3.1194 no . .
O5 H14A 3.0587 no . .
O5 H14B 3.1414 no . .
O5 H17C 2.8118 no . .
O5 H18A 2.7375 no . .
O5 H18C 3.3553 no . .
C1 H3 2.6876 no . .
C1 H9A 2.7091 no . .
C1 H11B 2.9302 no . .
C1 H12A 2.6535 no . .
C1 H12B 3.3679 no . .
C1 H13C 3.5075 no . .
C1 H14A 3.1562 no . .
C2 H4A 2.7692 no . .
C2 H4B 3.4130 no . .
C2 H6A 2.7512 no . .
C2 H6B 3.4055 no . .
C2 H9A 2.7815 no . .
C2 H9B 3.3872 no . .
C2 H11A 3.3754 no . .
C2 H11B 2.8965 no . .
C3 H1A 2.7569 no . .
C3 H1B 3.3628 no . .
C3 H5 3.3312 no . .
C3 H6A 3.2447 no . .
C3 H8 3.2135 no . .
C3 H12A 2.8145 no . .
C3 H12B 2.6872 no . .
C4 H6A 2.7184 no . .
C4 H6B 3.3732 no . .
C4 H12A 3.4819 no . .
C4 H12B 2.6787 no . .
C5 H3 3.3293 no . .
C5 H8 3.1961 no . .
C5 H12B 3.2295 no . .
C6 H4A 2.7240 no . .
C6 H4B 3.3748 no . .
C6 H9A 3.3586 no . .
C6 H9B 2.6322 no . .
C6 H12B 2.7276 no . .
C7 H1A 2.6351 no . .
C7 H1B 2.8284 no . .
C7 H3 3.3446 no . .
C7 H4A 3.2827 no . .
C7 H5 3.3547 no . .
C7 H8 3.2109 no . .
C7 H11B 3.4758 no . .
C7 H12A 3.3687 no . .
C7 H12B 2.7559 no . .
C8 H1A 2.9701 no . .
C8 H3 3.2173 no . .
C8 H4B 3.1417 no . .
C8 H5 3.2017 no . .
C8 H6B 3.1370 no . .
C9 H1A 3.1542 no . .
C9 H1B 2.7773 no . .
C9 H6A 2.7572 no . .
C9 H6B 2.6743 no . .
C9 H11A 3.3748 no . .
C9 H11B 2.9772 no . .
C9 H12B 3.3981 no . .
C10 H1B 3.0761 no . .
C10 H6A 2.8154 no . .
C10 H6B 3.3908 no . .
C10 H12A 3.3895 no . .
C10 H12B 2.9288 no . .
C11 H1B 2.6977 no . .
C11 H6A 3.1168 no . .
C11 H9A 2.9394 no . .
C11 H9B 3.3930 no . .
C11 H13C 3.4840 no . .
C12 H1A 3.3664 no . .
C12 H1B 2.6358 no . .
C12 H3 2.7863 no . .
C12 H4A 2.7593 no . .
C12 H6A 2.6871 no . .
C12 H9A 3.4041 no . .
C12 H13B 3.5455 no . .
C13 H1B 3.3554 no . .
C13 H11B 3.3517 no . .
C13 H12A 3.1638 no . .
C13 H14A 3.2144 no . .
C13 H14C 3.1208 no . .
C13 H16C 3.1190 no . .
C13 H17A 3.0154 no . .
C13 H17C 3.5990 no . .
C14 H1A 3.5570 no . .
C14 H1B 3.1520 no . .
C14 H13A 3.2319 no . .
C14 H13C 3.1062 no . .
C14 H16A 2.9920 no . .
C14 H18C 3.0575 no . .
C15 H13A 3.2305 no . .
C15 H13B 3.3060 no . .
C15 H14B 3.1827 no . .
C15 H14C 3.3231 no . .
C16 H13A 3.2467 no . .
C16 H14B 3.5558 no . .
C16 H14C 3.2019 no . .
C16 H17A 2.6701 no . .
C16 H17B 2.7171 no . .
C16 H17C 3.3568 no . .
C16 H18A 3.3547 no . .
C16 H18B 2.6656 no . .
C16 H18C 2.7178 no . .
C17 H13B 3.1735 no . .
C17 H16A 3.3562 no . .
C17 H16B 2.6705 no . .
C17 H16C 2.7181 no . .
C17 H18A 2.6510 no . .
C17 H18B 2.6987 no . .
C17 H18C 3.3432 no . .
C18 H14B 3.1692 no . .
C18 H16A 2.6751 no . .
C18 H16B 2.7110 no . .
C18 H16C 3.3538 no . .
C18 H17A 3.3423 no . .
C18 H17B 2.6501 no . .
C18 H17C 2.7017 no . .
H1A H3 3.0724 no . .
H1A H8 3.3750 no . .
H1A H9A 2.7081 no . .
H1A H12A 3.5985 no . .
H1A H14A 3.2816 no . .
H1A H14B 3.5330 no . .
H1B H3 3.5634 no . .
H1B H9A 2.3059 no . .
H1B H11B 2.2909 no . .
H1B H12A 2.7930 no . .
H1B H12B 3.5805 no . .
H1B H13C 2.9848 no . .
H1B H14A 2.6567 no . .
H1B H14B 3.5618 no . .
H3 H4A 2.4055 no . .
H3 H4B 2.3714 no . .
H3 H12A 2.6723 no . .
H3 H12B 2.9729 no . .
H3 H17C 3.0139 no . .
H3 H18A 3.5582 no . .
H4A H5 2.4056 no . .
H4A H6A 2.5522 no . .
H4A H12A 3.0949 no . .
H4A H12B 2.1107 no . .
H4B H5 2.3884 no . .
H4B H12B 3.5666 no . .
H5 H6A 2.4082 no . .
H5 H6B 2.3833 no . .
H6A H9B 2.9543 no . .
H6A H11A 3.3984 no . .
H6A H12B 2.1655 no . .
H6B H9A 3.5360 no . .
H6B H9B 2.4113 no . .
H9A H11B 3.0062 no . .
H11A H12A 2.4558 no . .
H11A H12B 2.2767 no . .
H11B H12A 2.2718 no . .
H11B H12B 2.8497 no . .
H11B H13B 3.3660 no . .
H11B H13C 2.6383 no . .
H12A H13B 2.6527 no . .
H12A H13C 3.1046 no . .
H13A H14A 3.5567 no . .
H13A H14C 3.0314 no . .
H13A H16A 3.5556 no . .
H13A H16C 2.5906 no . .
H13A H17A 3.0804 no . .
H13B H16C 3.4683 no . .
H13B H17A 2.6290 no . .
H13B H17C 3.2160 no . .
H13C H14A 2.9978 no . .
H13C H14C 3.2475 no . .
H14B H16A 3.0047 no . .
H14B H18A 3.5007 no . .
H14B H18C 2.4929 no . .
H14C H16A 2.6462 no . .
H14C H16C 3.2619 no . .
H14C H18C 3.4628 no . .
H16A H17A 3.5800 no . .
H16A H17B 3.5926 no . .
H16A H18A 3.5851 no . .
H16A H18B 2.9092 no . .
H16A H18C 2.5187 no . .
H16B H17A 2.9054 no . .
H16B H17B 2.5112 no . .
H16B H17C 3.5807 no . .
H16B H18A 3.5871 no . .
H16B H18B 2.5013 no . .
H16B H18C 3.0399 no . .
H16C H17A 2.5118 no . .
H16C H17B 3.0456 no . .
H16C H17C 3.5940 no . .
H16C H18B 3.5735 no . .
H16C H18C 3.5953 no . .
H17A H18A 3.5635 no . .
H17A H18B 3.5749 no . .
H17B H18A 2.8823 no . .
H17B H18B 2.4861 no . .
H17B H18C 3.5627 no . .
H17C H18A 2.4904 no . .
H17C H18B 3.0291 no . .
H17C H18C 3.5791 no . .
O1 H3 3.1492 no . 2_556
O1 H4B 2.8917 no . 2_556
O1 H8 2.5159 no . 2_546
O2 H3 3.3964 no . 2_556
O2 H4A 3.3684 no . 1_565
O2 H16B 3.1561 no . 1_465
O2 H17C 3.1766 no . 2_556
O2 H18A 2.6898 no . 2_556
O2 H18B 3.4103 no . 2_556
O3 H3 3.3121 no . 1_565
O3 H4A 3.0622 no . 1_565
O3 H12A 2.6912 no . 1_565
O3 H12B 2.9726 no . 1_565
O4 H6A 3.0823 no . 2_557
O4 H6B 3.0652 no . 2_547
O4 H9B 2.5251 no . 2_547
O4 H11A 2.7915 no . 2_557
O4 H12B 2.7305 no . 2_557
O4 H14C 3.0578 no . 2_657
O4 H16A 3.1012 no . 2_657
O4 H16C 3.0937 no . 2_657
O5 H17A 3.3342 no . 1_565
C1 H13B 3.3268 no . 1_565
C1 H17A 3.1196 no . 1_565
C3 H8 3.4703 no . 1_545
C3 H8 2.9792 no . 2_546
C4 H8 3.3081 no . 1_545
C4 H8 3.3497 no . 2_546
C4 H16A 3.3365 no . 1_455
C4 H17B 3.4630 no . 2_556
C4 H17C 3.4479 no . 2_556
C5 H16A 3.2904 no . 1_455
C5 H16B 3.4606 no . 1_465
C5 H17B 3.4481 no . 2_556
C5 H17C 3.5398 no . 2_556
C5 H18A 3.4974 no . 2_556
C5 H18C 3.4827 no . 1_455
C6 H11A 3.5758 no . 2_557
C6 H14B 3.5132 no . 1_455
C6 H14C 3.5238 no . 1_455
C6 H16A 3.5908 no . 1_455
C6 H16C 3.5863 no . 1_465
C7 H12A 3.4974 no . 1_565
C8 H3 3.4972 no . 1_565
C8 H3 3.2179 no . 2_556
C8 H4A 3.3000 no . 1_565
C8 H4B 3.3445 no . 2_556
C9 H11A 3.4357 no . 1_565
C9 H11A 3.5836 no . 2_557
C9 H12A 3.0842 no . 1_565
C9 H12B 3.3714 no . 1_565
C9 H14C 3.4202 no . 2_657
C10 H9B 3.1964 no . 2_547
C10 H11A 3.3401 no . 2_557
C10 H13A 3.3092 no . 2_657
C10 H14C 3.3338 no . 2_657
C11 H9B 3.3852 no . 1_545
C11 H9B 3.5790 no . 2_547
C11 H13A 3.1111 no . 2_657
C11 H14A 3.4818 no . 2_647
C12 H9A 3.2971 no . 1_545
C12 H9B 3.1129 no . 1_545
C13 H1B 3.4903 no . 2_647
C13 H11B 3.1875 no . 2_647
C13 H13C 3.3705 no . 2_647
C13 H14A 3.4702 no . 1_545
C13 H14A 3.2191 no . 2_647
C14 H6A 3.5258 no . 1_655
C14 H11A 3.4781 no . 2_657
C14 H11B 3.4232 no . 2_657
C14 H13A 3.5705 no . 1_565
C14 H13C 3.4006 no . 2_657
C14 H16C 3.3147 no . 1_565
C14 H17A 3.2416 no . 1_565
C16 H4A 3.3914 no . 1_655
C16 H5 3.5443 no . 1_655
C16 H6B 3.1548 no . 1_645
C16 H14B 3.2932 no . 1_545
C16 H18B 3.5844 no . 2_646
C17 H1A 3.0315 no . 1_545
C17 H4B 3.1241 no . 2_546
C17 H5 3.5488 no . 2_546
C17 H14B 3.3985 no . 1_545
C17 H18B 3.4008 no . 2_646
C18 H5 3.3157 no . 1_655
C18 H5 3.4709 no . 2_546
C18 H16B 3.1274 no . 2_656
C18 H17B 3.1466 no . 2_656
C18 H18B 3.2986 no . 2_656
C18 H18C 3.5900 no . 2_646
H1A C17 3.0315 no . 1_565
H1A H13B 2.7592 no . 1_565
H1A H17A 2.3327 no . 1_565
H1A H17B 3.5270 no . 1_565
H1A H17C 2.9100 no . 1_565
H1B C13 3.4903 no . 2_657
H1B H13A 3.0473 no . 2_657
H1B H13B 2.9677 no . 1_565
H1B H13C 3.0270 no . 2_657
H1B H17A 3.4141 no . 1_565
H3 O1 3.1492 no . 2_546
H3 O2 3.3964 no . 2_546
H3 O3 3.3121 no . 1_545
H3 C8 3.4972 no . 1_545
H3 C8 3.2179 no . 2_546
H3 H8 2.7660 no . 1_545
H3 H8 2.7074 no . 2_546
H4A O2 3.3684 no . 1_545
H4A O3 3.0622 no . 1_545
H4A C8 3.3000 no . 1_545
H4A C16 3.3914 no . 1_455
H4A H8 2.9570 no . 1_545
H4A H16A 2.6872 no . 1_455
H4A H16B 3.2391 no . 1_455
H4B O1 2.8917 no . 2_546
H4B C8 3.3445 no . 2_546
H4B C17 3.1241 no . 2_556
H4B H8 3.0909 no . 1_545
H4B H8 2.7840 no . 2_546
H4B H17A 3.5941 no . 2_556
H4B H17B 2.7613 no . 2_556
H4B H17C 2.6412 no . 2_556
H5 C16 3.5443 no . 1_455
H5 C17 3.5488 no . 2_556
H5 C18 3.3157 no . 1_455
H5 C18 3.4709 no . 2_556
H5 H14B 3.0407 no . 1_455
H5 H16A 2.7359 no . 1_455
H5 H16B 3.1026 no . 1_465
H5 H17B 2.9034 no . 2_556
H5 H17C 3.3982 no . 2_556
H5 H18A 3.2109 no . 2_556
H5 H18B 3.4245 no . 1_455
H5 H18B 2.8991 no . 2_556
H5 H18C 2.4888 no . 1_455
H6A O4 3.0823 no . 2_547
H6A C14 3.5258 no . 1_455
H6A H11A 3.2619 no . 2_557
H6A H14B 3.2753 no . 1_455
H6A H14C 2.8754 no . 1_455
H6A H16A 3.0026 no . 1_455
H6B O4 3.0652 no . 2_557
H6B C16 3.1548 no . 1_465
H6B H11A 3.0424 no . 2_557
H6B H14B 3.1142 no . 1_455
H6B H14C 3.3686 no . 1_455
H6B H16A 3.2996 no . 1_465
H6B H16B 2.9743 no . 1_465
H6B H16C 2.6913 no . 1_465
H8 O1 2.5160 no . 2_556
H8 C3 3.4703 no . 1_565
H8 C3 2.9792 no . 2_556
H8 C4 3.3081 no . 1_565
H8 C4 3.3497 no . 2_556
H8 H3 2.7660 no . 1_565
H8 H3 2.7074 no . 2_556
H8 H4A 2.9570 no . 1_565
H8 H4B 3.0909 no . 1_565
H8 H4B 2.7840 no . 2_556
H8 H17C 3.2692 no . 1_565
H9A C12 3.2971 no . 1_565
H9A H11A 3.2071 no . 1_565
H9A H12A 2.6048 no . 1_565
H9A H12B 3.3410 no . 1_565
H9A H13A 3.4829 no . 2_657
H9A H13B 2.7708 no . 1_565
H9A H14A 3.5527 no . 2_657
H9A H14C 2.9767 no . 2_657
H9B O4 2.5251 no . 2_557
H9B C10 3.1964 no . 2_557
H9B C11 3.3852 no . 1_565
H9B C11 3.5790 no . 2_557
H9B C12 3.1129 no . 1_565
H9B H11A 2.7524 no . 1_565
H9B H11A 2.9962 no . 2_557
H9B H12A 2.8536 no . 1_565
H9B H12B 2.7251 no . 1_565
H9B H14C 3.4089 no . 2_657
H11A O4 2.7915 no . 2_547
H11A C6 3.5758 no . 2_547
H11A C9 3.4357 no . 1_545
H11A C9 3.5836 no . 2_547
H11A C10 3.3401 no . 2_547
H11A C14 3.4781 no . 2_647
H11A H6A 3.2619 no . 2_547
H11A H6B 3.0424 no . 2_547
H11A H9A 3.2071 no . 1_545
H11A H9B 2.7524 no . 1_545
H11A H9B 2.9962 no . 2_547
H11A H13A 3.5439 no . 2_657
H11A H14A 3.2523 no . 2_647
H11A H14C 3.0307 no . 2_647
H11B C13 3.1875 no . 2_657
H11B C14 3.4232 no . 2_647
H11B H13A 2.2665 no . 2_657
H11B H13C 3.4025 no . 2_657
H11B H14A 2.7870 no . 2_647
H11B H14C 3.3752 no . 2_647
H11B H16C 3.4380 no . 2_657
H12A O3 2.6912 no . 1_545
H12A C7 3.4974 no . 1_545
H12A C9 3.0842 no . 1_545
H12A H9A 2.6048 no . 1_545
H12A H9B 2.8536 no . 1_545
H12B O3 2.9726 no . 1_545
H12B O4 2.7305 no . 2_547
H12B C9 3.3714 no . 1_545
H12B H9A 3.3410 no . 1_545
H12B H9B 2.7251 no . 1_545
H12B H16A 3.5497 no . 1_455
H13A C10 3.3092 no . 2_647
H13A C11 3.1111 no . 2_647
H13A C14 3.5705 no . 1_545
H13A H1B 3.0473 no . 2_647
H13A H9A 3.4829 no . 2_647
H13A H11A 3.5439 no . 2_647
H13A H11B 2.2665 no . 2_647
H13A H13C 2.9660 no . 2_647
H13A H14A 2.8531 no . 1_545
H13A H14A 3.4717 no . 2_647
H13A H14B 3.4165 no . 1_545
H13B C1 3.3268 no . 1_545
H13B H1A 2.7592 no . 1_545
H13B H1B 2.9677 no . 1_545
H13B H9A 2.7708 no . 1_545
H13B H13C 3.1641 no . 2_647
H13B H14A 3.1860 no . 1_545
H13B H14A 3.2987 no . 2_647
H13C C13 3.3705 no . 2_657
H13C C14 3.4006 no . 2_647
H13C H1B 3.0270 no . 2_647
H13C H11B 3.4025 no . 2_647
H13C H13A 2.9660 no . 2_657
H13C H13B 3.1641 no . 2_657
H13C H13C 3.4371 no . 2_647
H13C H13C 3.4371 no . 2_657
H13C H14A 2.4626 no . 2_647
H14A C11 3.4818 no . 2_657
H14A C13 3.4702 no . 1_565
H14A C13 3.2191 no . 2_657
H14A H9A 3.5527 no . 2_647
H14A H11A 3.2523 no . 2_657
H14A H11B 2.7870 no . 2_657
H14A H13A 2.8531 no . 1_565
H14A H13A 3.4717 no . 2_657
H14A H13B 3.1860 no . 1_565
H14A H13B 3.2987 no . 2_657
H14A H13C 2.4626 no . 2_657
H14A H16C 3.3101 no . 1_565
H14A H17A 3.1922 no . 1_565
H14B C6 3.5132 no . 1_655
H14B C16 3.2932 no . 1_565
H14B C17 3.3985 no . 1_565
H14B H5 3.0407 no . 1_655
H14B H6A 3.2753 no . 1_655
H14B H6B 3.1142 no . 1_655
H14B H13A 3.4165 no . 1_565
H14B H16B 3.3092 no . 1_565
H14B H16C 2.5407 no . 1_565
H14B H17A 2.6086 no . 1_565
H14B H17B 3.5105 no . 1_565
H14C O4 3.0578 no . 2_647
H14C C6 3.5238 no . 1_655
H14C C9 3.4202 no . 2_647
H14C C10 3.3338 no . 2_647
H14C H6A 2.8754 no . 1_655
H14C H6B 3.3686 no . 1_655
H14C H9A 2.9767 no . 2_647
H14C H9B 3.4089 no . 2_647
H14C H11A 3.0307 no . 2_657
H14C H11B 3.3752 no . 2_657
H16A O4 3.1012 no . 2_647
H16A C4 3.3365 no . 1_655
H16A C5 3.2904 no . 1_655
H16A C6 3.5908 no . 1_655
H16A H4A 2.6872 no . 1_655
H16A H5 2.7359 no . 1_655
H16A H6A 3.0026 no . 1_655
H16A H6B 3.2996 no . 1_645
H16A H12B 3.5497 no . 1_655
H16B O2 3.1561 no . 1_645
H16B C5 3.4606 no . 1_645
H16B C18 3.1274 no . 2_646
H16B H4A 3.2391 no . 1_655
H16B H5 3.1026 no . 1_645
H16B H6B 2.9743 no . 1_645
H16B H14B 3.3092 no . 1_545
H16B H18A 2.9135 no . 2_646
H16B H18B 2.7148 no . 2_646
H16B H18C 3.2503 no . 2_646
H16C O4 3.0937 no . 2_647
H16C C6 3.5863 no . 1_645
H16C C14 3.3147 no . 1_545
H16C H6B 2.6913 no . 1_645
H16C H11B 3.4380 no . 2_647
H16C H14A 3.3101 no . 1_545
H16C H14B 2.5407 no . 1_545
H17A O5 3.3342 no . 1_545
H17A C1 3.1196 no . 1_545
H17A C14 3.2416 no . 1_545
H17A H1A 2.3327 no . 1_545
H17A H1B 3.4141 no . 1_545
H17A H4B 3.5941 no . 2_546
H17A H14A 3.1922 no . 1_545
H17A H14B 2.6086 no . 1_545
H17A H18C 3.4022 no . 1_545
H17B C4 3.4630 no . 2_546
H17B C5 3.4481 no . 2_546
H17B C18 3.1466 no . 2_646
H17B H1A 3.5270 no . 1_545
H17B H4B 2.7613 no . 2_546
H17B H5 2.9034 no . 2_546
H17B H14B 3.5105 no . 1_545
H17B H18A 3.5120 no . 1_545
H17B H18B 2.5029 no . 2_646
H17B H18C 3.2670 no . 1_545
H17B H18C 2.9364 no . 2_646
H17C O2 3.1766 no . 2_546
H17C C4 3.4479 no . 2_546
H17C C5 3.5398 no . 2_546
H17C H1A 2.9100 no . 1_545
H17C H4B 2.6412 no . 2_546
H17C H5 3.3982 no . 2_546
H17C H8 3.2692 no . 1_545
H18A O2 2.6898 no . 2_546
H18A C5 3.4974 no . 2_546
H18A H5 3.2109 no . 2_546
H18A H16B 2.9135 no . 2_656
H18A H17B 3.5120 no . 1_565
H18A H18B 3.4099 no . 2_656
H18B O2 3.4103 no . 2_546
H18B C16 3.5844 no . 2_656
H18B C17 3.4008 no . 2_656
H18B C18 3.2986 no . 2_646
H18B H5 3.4245 no . 1_655
H18B H5 2.8991 no . 2_546
H18B H16B 2.7148 no . 2_656
H18B H17B 2.5029 no . 2_656
H18B H18A 3.4099 no . 2_646
H18B H18B 3.3321 no . 2_646
H18B H18B 3.3321 no . 2_656
H18B H18C 2.6622 no . 2_646
H18C C5 3.4827 no . 1_655
H18C C18 3.5900 no . 2_656
H18C H5 2.4888 no . 1_655
H18C H16B 3.2503 no . 2_656
H18C H17A 3.4022 no . 1_565
H18C H17B 3.2670 no . 1_565
H18C H17B 2.9364 no . 2_656
H18C H18B 2.6622 no . 2_656

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
