#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/01/2100145.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100145
loop_
_publ_author_name
'Nishi, Koji'
'Hidaka, Akira'
'Yokomori, Yoshinobu'
_publ_section_title
;
 Structure of toluene6.4-ZSM-5 and the toluene disproportionation
 reaction on ZSM-5
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              160
_journal_page_last               163
_journal_paper_doi               10.1107/S0108768105003186
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C11.33 H12.95 O48 Si24'
_chemical_formula_weight         1591.33
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.0990(4)
_cell_length_b                   19.8440(3)
_cell_length_c                   13.4240(2)
_cell_measurement_temperature    293
_cell_volume                     5354.09(16)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'DIP Image plate'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_source         roter
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17509
_diffrn_reflns_theta_full        70.20
_diffrn_reflns_theta_max         70.20
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    6.492
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             3203.8
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.715
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.43(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    ride
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         5636
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1099P)²+4.6477P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.1718
_reflns_number_gt                5636
_reflns_number_total             10206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bs5009.cif
_cod_data_source_block           tol_zsm5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               2100145
_cod_database_fobs_code          2100145
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C11 0.0110(10) 0.6854(7) 0.2209(16) 0.158(13) Uiso d PGD 0.607(12) A 1 C
C12 0.0634(9) 0.7062(9) 0.1608(14) 0.184(13) Uiso d PGD 0.607(12) A 1 C
H12 0.0881 0.6746 0.1256 0.221 Uiso calc PR 0.607(12) A 1 H
C13 0.0789(9) 0.7743(11) 0.1533(14) 0.186(13) Uiso d PGD 0.607(12) A 1 C
H13 0.1139 0.7882 0.1130 0.223 Uiso calc PR 0.607(12) A 1 H
C14 0.0419(10) 0.8216(8) 0.2059(17) 0.160(11) Uiso d PGD 0.607(12) A 1 C
H14 0.0522 0.8671 0.2009 0.192 Uiso calc PR 0.607(12) A 1 H
C15 -0.0105(10) 0.8008(8) 0.2661(16) 0.176(14) Uiso d PGD 0.607(12) A 1 C
H15 -0.0352 0.8324 0.3013 0.212 Uiso calc PR 0.607(12) A 1 H
C16 -0.0260(9) 0.7327(9) 0.2736(15) 0.136(9) Uiso d PGD 0.607(12) A 1 C
H16 -0.0610 0.7188 0.3138 0.163 Uiso calc PR 0.607(12) A 1 H
C17 0.0016(15) 0.6124(14) 0.239(3) 0.219(18) Uiso d PD 0.607(12) A 1 C
H17A -0.0115 0.5906 0.1785 0.263 Uiso calc PR 0.607(12) A 1 H
H17B -0.0323 0.6060 0.2887 0.263 Uiso calc PR 0.607(12) A 1 H
H17C 0.0426 0.5932 0.2625 0.263 Uiso calc PR 0.607(12) A 1 H
C21 -0.0031(9) 0.8150(13) 0.2296(19) 0.18(2) Uiso d PGD 0.378(12) B 2 C
C22 0.0015(13) 0.7606(15) 0.294(2) 0.18(2) Uiso d PGD 0.378(12) B 2 C
H22 0.0073 0.7678 0.3622 0.215 Uiso calc PR 0.378(12) B 2 H
C23 -0.0026(15) 0.6952(14) 0.258(3) 0.128(14) Uiso d PGD 0.378(12) B 2 C
H23 0.0004 0.6588 0.3009 0.154 Uiso calc PR 0.378(12) B 2 H
C24 -0.0112(15) 0.6843(15) 0.156(3) 0.28(4) Uiso d PGD 0.378(12) B 2 C
H24 -0.0140 0.6406 0.1315 0.336 Uiso calc PR 0.378(12) B 2 H
C25 -0.0158(18) 0.739(2) 0.091(2) 0.29(4) Uiso d PGD 0.378(12) B 2 C
H25 -0.0216 0.7315 0.0235 0.342 Uiso calc PR 0.378(12) B 2 H
C26 -0.0117(15) 0.8042(17) 0.1281(19) 0.23(3) Uiso d PGD 0.378(12) B 2 C
H26 -0.0147 0.8406 0.0848 0.278 Uiso calc PR 0.378(12) B 2 H
C27 0.0011(14) 0.8790(16) 0.264(3) 0.125(14) Uiso d PD 0.378(12) B 2 C
H27A -0.0001 0.9099 0.2093 0.150 Uiso calc PR 0.378(12) B 2 H
H27B 0.0421 0.8846 0.3001 0.150 Uiso calc PR 0.378(12) B 2 H
H27C -0.0357 0.8879 0.3079 0.150 Uiso calc PR 0.378(12) B 2 H
C31 -0.1164(6) 0.7546(6) -0.0757(10) 0.221(15) Uiso d PGD 0.634(9) C 3 C
C32 -0.1694(8) 0.7759(6) -0.0171(9) 0.123(8) Uiso d PGD 0.634(9) C 3 C
H32 -0.1616 0.7930 0.0464 0.148 Uiso calc PR 0.634(9) C 3 H
C33 -0.2340(7) 0.7718(7) -0.0534(12) 0.186(12) Uiso d PGD 0.634(9) C 3 C
H33 -0.2695 0.7861 -0.0142 0.223 Uiso calc PR 0.634(9) C 3 H
C34 -0.2457(6) 0.7464(6) -0.1483(13) 0.140(8) Uiso d PGD 0.634(9) C 3 C
H34 -0.2889 0.7436 -0.1726 0.168 Uiso calc PR 0.634(9) C 3 H
C35 -0.1927(8) 0.7251(6) -0.2069(9) 0.132(8) Uiso d PGD 0.634(9) C 3 C
H35 -0.2005 0.7081 -0.2704 0.158 Uiso calc PR 0.634(9) C 3 H
C36 -0.1280(7) 0.7292(6) -0.1706(10) 0.123(8) Uiso d PGD 0.634(9) C 3 C
H36 -0.0926 0.7149 -0.2098 0.148 Uiso calc PR 0.634(9) C 3 H
C37 -0.0556(13) 0.7563(11) -0.0428(18) 0.204(14) Uiso d PD 0.634(9) C 3 C
H37A -0.0261 0.7389 -0.0928 0.245 Uiso calc PR 0.634(9) C 3 H
H37B -0.0523 0.7293 0.0163 0.245 Uiso calc PR 0.634(9) C 3 H
H37C -0.0436 0.8020 -0.0276 0.245 Uiso calc PR 0.634(9) C 3 H
O1 0.3729(2) 1.0609(2) 0.5190(3) 0.0381(11) Uani d . 1 . . O
O2 0.3104(2) 1.0524(2) 0.6866(3) 0.0349(9) Uani d . 1 . . O
O3 0.2017(2) 1.0557(2) 0.7910(4) 0.0512(12) Uani d . 1 . . O
O4 0.0976(2) 1.0572(2) 0.6793(3) 0.0416(11) Uani d . 1 . . O
O5 0.11524(19) 1.0632(2) 0.4875(3) 0.0289(9) Uani d . 1 . . O
O6 0.2434(2) 1.0601(2) 0.5216(3) 0.0408(11) Uani d . 1 . . O
O7 0.3717(2) 0.8385(2) 0.5249(4) 0.0425(12) Uani d . 1 . . O
O8 0.3071(3) 0.8521(2) 0.6885(3) 0.0379(10) Uani d . 1 . . O
O9 0.1953(2) 0.84545(18) 0.7864(3) 0.0372(10) Uani d . 1 . . O
O10 0.0870(3) 0.8440(3) 0.6827(4) 0.0524(14) Uani d . 1 . . O
O11 0.1152(2) 0.8358(2) 0.4936(4) 0.0408(12) Uani d . 1 . . O
O12 0.2421(2) 0.8416(3) 0.5221(4) 0.0443(12) Uani d . 1 . . O
O13 0.3093(3) 0.9508(2) 0.5591(3) 0.0535(13) Uani d . 1 . . O
O14 0.0823(2) 0.9500(2) 0.5708(4) 0.0420(11) Uani d . 1 . . O
O15 0.4181(2) 1.13557(18) 0.3739(4) 0.0355(11) Uani d . 1 . . O
O16 0.4052(2) 1.0060(2) 0.3475(4) 0.0433(12) Uani d . 1 . . O
O17 0.4022(2) 0.8747(2) 0.3425(3) 0.0390(11) Uani d . 1 . . O
O18 0.1934(2) 1.13676(17) 0.3822(3) 0.0320(9) Uani d . 1 . . O
O19 0.1943(3) 1.00733(18) 0.3569(3) 0.0430(11) Uani d . 1 . . O
O20 0.1933(3) 0.87689(18) 0.3481(3) 0.0416(11) Uani d . 1 . . O
O21 -0.00340(18) 1.0484(2) 0.5553(3) 0.0310(9) Uani d . 1 . . O
O22 -0.0059(2) 0.8535(2) 0.5512(4) 0.0346(11) Uani d . 1 . . O
O23 0.4250(2) 0.7529(2) 0.3998(3) 0.0401(11) Uani d . 1 . . O
O24 0.1921(2) 0.75217(17) 0.4010(3) 0.0360(10) Uani d . 1 . . O
O25 0.2826(2) 0.74721(18) 0.8004(3) 0.0334(10) Uani d . 1 . . O
O26 0.10991(19) 0.74639(18) 0.8060(3) 0.0295(9) Uani d . 1 . . O
O27 0.8708(2) 1.0555(3) 0.5119(3) 0.0463(12) Uani d . 1 . . O
O28 0.8033(2) 1.06653(17) 0.3503(3) 0.0310(9) Uani d . 1 . . O
O29 0.7001(2) 1.0621(2) 0.2294(3) 0.0474(11) Uani d . 1 . . O
O30 0.5988(2) 1.06642(19) 0.3496(3) 0.0322(10) Uani d . 1 . . O
O31 0.61457(19) 1.0509(2) 0.5421(3) 0.0309(9) Uani d . 1 . . O
O32 0.7428(2) 1.0466(3) 0.5184(4) 0.0505(13) Uani d . 1 . . O
O33 0.8712(2) 0.8446(3) 0.5022(4) 0.0472(13) Uani d . 1 . . O
O34 0.8052(3) 0.8389(2) 0.3400(3) 0.0477(12) Uani d . 1 . . O
O35 0.6968(2) 0.84893(18) 0.2369(3) 0.0390(10) Uani d . 1 . . O
O36 0.5905(2) 0.8330(2) 0.3465(4) 0.0435(12) Uani d . 1 . . O
O37 0.6155(2) 0.8463(2) 0.5359(4) 0.0370(12) Uani d . 1 . . O
O38 0.7424(3) 0.8526(3) 0.5067(4) 0.0595(16) Uani d . 1 . . O
O39 0.8112(3) 0.9506(2) 0.4366(4) 0.0654(15) Uani d . 1 . . O
O40 0.5771(2) 0.9499(2) 0.4296(3) 0.0378(10) Uani d . 1 . . O
O41 0.9191(2) 1.1211(2) 0.6641(4) 0.0407(12) Uani d . 1 . . O
O42 0.9110(2) 0.9913(2) 0.6741(3) 0.0406(11) Uani d . 1 . . O
O43 0.9017(2) 0.86075(18) 0.6896(3) 0.0325(10) Uani d . 1 . . O
O44 0.6898(2) 1.12399(19) 0.6541(3) 0.0401(11) Uani d . 1 . . O
O45 0.6886(2) 0.99435(18) 0.6782(3) 0.0347(10) Uani d . 1 . . O
O46 0.6953(3) 0.86324(17) 0.6878(3) 0.0359(10) Uani d . 1 . . O
O47 0.49674(18) 1.0519(2) 0.4676(3) 0.0290(9) Uani d . 1 . . O
O48 0.4953(2) 0.8517(2) 0.4736(3) 0.0341(11) Uani d . 1 . . O
Si1 0.42311(7) 1.06305(7) 0.42713(11) 0.0192(3) Uani d . 1 . . Si
Si2 0.30852(8) 1.03054(6) 0.57164(11) 0.0212(3) Uani d . 1 . . Si
Si3 0.28056(7) 1.05625(7) 0.79564(11) 0.0214(3) Uani d . 1 . . Si
Si4 0.12313(7) 1.05806(7) 0.79019(10) 0.0189(3) Uani d . 1 . . Si
Si5 0.07261(7) 1.02917(7) 0.57396(11) 0.0181(3) Uani d . 1 . . Si
Si6 0.18717(8) 1.06630(7) 0.43703(11) 0.0209(3) Uani d . 1 . . Si
Si7 0.42334(7) 0.82965(7) 0.43516(11) 0.0191(3) Uani d . 1 . . Si
Si8 0.30749(9) 0.87135(7) 0.57311(11) 0.0205(3) Uani d . 1 . . Si
Si9 0.27272(7) 0.82642(7) 0.78820(11) 0.0195(3) Uani d . 1 . . Si
Si10 0.11852(8) 0.82536(7) 0.78673(11) 0.0199(3) Uani d . 1 . . Si
Si11 0.06951(8) 0.87090(7) 0.57441(11) 0.0191(3) Uani d . 1 . . Si
Si12 0.18594(8) 0.82715(6) 0.44067(10) 0.0199(3) Uani d . 1 . . Si
Si13 0.92364(7) 1.05334(7) 0.60133(10) 0.0186(3) Uani d . 1 . . Si
Si14 0.80721(8) 1.02965(6) 0.45506(11) 0.0218(3) Uani d . 1 . . Si
Si15 0.77953(7) 1.06781(6) 0.23623(11) 0.0196(3) Uani d . 1 . . Si
Si16 0.62220(7) 1.06911(7) 0.23581(11) 0.0194(3) Uani d . 1 . . Si
Si17 0.57204(7) 1.02937(7) 0.44683(11) 0.0173(3) Uani d . 1 . . Si
Si18 0.68470(7) 1.05379(7) 0.59752(10) 0.0205(3) Uani d . 1 . . Si
Si19 0.92315(7) 0.82630(7) 0.58549(11) 0.0194(3) Uani d . 1 . . Si
Si20 0.80734(9) 0.87189(6) 0.44695(11) 0.0216(3) Uani d . 1 . . Si
Si21 0.77343(7) 0.82920(7) 0.23258(12) 0.0209(3) Uani d . 1 . . Si
Si22 0.61928(8) 0.82846(7) 0.23530(12) 0.0202(3) Uani d . 1 . . Si
Si23 0.56992(8) 0.87071(7) 0.44605(11) 0.0195(3) Uani d . 1 . . Si
Si24 0.68649(8) 0.82708(6) 0.58150(11) 0.0209(3) Uani d . 1 . . Si
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C12 C11 C16 . . 120.0
C12 C11 C17 . . 118.9(8)
C16 C11 C17 . . 120.5(8)
C13 C12 C11 . . 120.0
C13 C12 H12 . . 120.0
C11 C12 H12 . . 120.0
C12 C13 C14 . . 120.0
C12 C13 H13 . . 120.0
C14 C13 H13 . . 120.0
C15 C14 C13 . . 120.0
C15 C14 H14 . . 120.0
C13 C14 H14 . . 120.0
C14 C15 C16 . . 120.0
C14 C15 H15 . . 120.0
C16 C15 H15 . . 120.0
C15 C16 C11 . . 120.0
C15 C16 H16 . . 120.0
C11 C16 H16 . . 120.0
C11 C17 H17A . . 109.5
C11 C17 H17B . . 109.5
H17A C17 H17B . . 109.5
C11 C17 H17C . . 109.5
H17A C17 H17C . . 109.5
H17B C17 H17C . . 109.5
C27 C21 C22 . . 120.7(9)
C27 C21 C26 . . 119.3(8)
C22 C21 C26 . . 120.0
C21 C22 C23 . . 120.0
C21 C22 H22 . . 120.0
C23 C22 H22 . . 120.0
C24 C23 C22 . . 120.0
C24 C23 H23 . . 120.0
C22 C23 H23 . . 120.0
C25 C24 C23 . . 120.0
C25 C24 H24 . . 120.0
C23 C24 H24 . . 120.0
C26 C25 C24 . . 120.0
C26 C25 H25 . . 120.0
C24 C25 H25 . . 120.0
C25 C26 C21 . . 120.0
C25 C26 H26 . . 120.0
C21 C26 H26 . . 120.0
C21 C27 H27A . . 109.5
C21 C27 H27B . . 109.5
H27A C27 H27B . . 109.5
C21 C27 H27C . . 109.5
H27A C27 H27C . . 109.5
H27B C27 H27C . . 109.5
C37 C31 C32 . . 121.3(8)
C37 C31 C36 . . 118.6(8)
C32 C31 C36 . . 120.0
C33 C32 C31 . . 120.0
C33 C32 H32 . . 120.0
C31 C32 H32 . . 120.0
C32 C33 C34 . . 120.0
C32 C33 H33 . . 120.0
C34 C33 H33 . . 120.0
C33 C34 C35 . . 120.0
C33 C34 H34 . . 120.0
C35 C34 H34 . . 120.0
C36 C35 C34 . . 120.0
C36 C35 H35 . . 120.0
C34 C35 H35 . . 120.0
C35 C36 C31 . . 120.0
C35 C36 H36 . . 120.0
C31 C36 H36 . . 120.0
C31 C37 H37A . . 109.5
C31 C37 H37B . . 109.5
H37A C37 H37B . . 109.5
C31 C37 H37C . . 109.5
H37A C37 H37C . . 109.5
H37B C37 H37C . . 109.5
Si2 O1 Si1 . . 150.1(3)
Si3 O2 Si2 . . 153.4(3)
Si4 O3 Si3 . . 177.3(4)
Si4 O4 Si5 . . 160.3(3)
Si5 O5 Si6 . . 144.3(3)
Si2 O6 Si6 . . 155.5(3)
Si8 O7 Si7 . . 151.8(4)
Si9 O8 Si8 . . 153.6(4)
Si10 O9 Si9 . . 151.9(3)
Si10 O10 Si11 . . 168.0(4)
Si11 O11 Si12 . . 150.2(3)
Si8 O12 Si12 . . 160.5(4)
Si8 O13 Si2 . . 167.0(3)
Si5 O14 Si11 . . 163.4(3)
Si10 O15 Si1 2_574 . 142.6(3)
Si4 O16 Si1 2_574 . 165.9(4)
Si7 O17 Si4 . 2_574 154.5(3)
Si6 O18 Si9 . 2_574 142.9(3)
Si3 O19 Si6 2_574 . 163.7(4)
Si3 O20 Si12 2_574 . 153.1(3)
Si13 O21 Si5 1_455 . 146.6(3)
Si11 O22 Si19 . 1_455 150.8(4)
Si19 O23 Si7 4_466 . 155.4(3)
Si12 O24 Si24 . 4_466 150.6(3)
Si21 O25 Si9 4_466 . 153.9(3)
Si22 O26 Si10 4_466 . 147.5(3)
Si14 O27 Si13 . . 153.1(3)
Si14 O28 Si15 . . 150.2(3)
Si16 O29 Si15 . . 168.8(3)
Si17 O30 Si16 . . 153.9(3)
Si18 O31 Si17 . . 148.9(3)
Si18 O32 Si14 . . 168.6(4)
Si19 O33 Si20 . . 162.4(4)
Si20 O34 Si21 . . 152.4(4)
Si21 O35 Si22 . . 151.0(3)
Si23 O36 Si22 . . 154.8(3)
Si23 O37 Si24 . . 151.3(4)
Si20 O38 Si24 . . 169.2(5)
Si20 O39 Si14 . . 164.8(4)
Si23 O40 Si17 . . 161.4(3)
Si22 O41 Si13 2_675 . 151.9(3)
Si13 O42 Si16 . 2_675 164.1(3)
Si16 O43 Si19 2_675 . 141.8(3)
Si21 O44 Si18 2_675 . 149.3(3)
Si15 O45 Si18 2_675 . 156.8(3)
Si15 O46 Si24 2_675 . 141.1(3)
Si1 O47 Si17 . . 149.0(3)
Si23 O48 Si7 . . 147.6(3)
O47 Si1 O1 . . 108.7(2)
O47 Si1 O16 . . 109.8(2)
O1 Si1 O16 . . 110.9(2)
O47 Si1 O15 . . 109.5(2)
O1 Si1 O15 . . 109.1(3)
O16 Si1 O15 . . 108.8(2)
O6 Si2 O13 . . 109.3(3)
O6 Si2 O1 . . 110.1(2)
O13 Si2 O1 . . 108.8(3)
O6 Si2 O2 . . 109.1(2)
O13 Si2 O2 . . 111.8(2)
O1 Si2 O2 . . 107.8(2)
O2 Si3 O3 . . 110.0(3)
O2 Si3 O19 . 2_575 108.6(2)
O3 Si3 O19 . 2_575 109.5(3)
O2 Si3 O20 . 2_575 108.9(2)
O3 Si3 O20 . 2_575 110.6(3)
O19 Si3 O20 2_575 2_575 109.1(2)
O4 Si4 O3 . . 109.4(3)
O4 Si4 O16 . 2_575 109.4(3)
O3 Si4 O16 . 2_575 109.3(3)
O4 Si4 O17 . 2_575 108.8(3)
O3 Si4 O17 . 2_575 109.9(3)
O16 Si4 O17 2_575 2_575 110.0(2)
O14 Si5 O5 . . 109.6(2)
O14 Si5 O21 . . 110.5(2)
O5 Si5 O21 . . 107.4(2)
O14 Si5 O4 . . 109.3(3)
O5 Si5 O4 . . 109.1(2)
O21 Si5 O4 . . 110.9(2)
O18 Si6 O19 . . 109.1(2)
O18 Si6 O5 . . 107.6(2)
O19 Si6 O5 . . 109.8(3)
O18 Si6 O6 . . 109.9(3)
O19 Si6 O6 . . 110.9(3)
O5 Si6 O6 . . 109.5(2)
O17 Si7 O23 . . 108.0(2)
O17 Si7 O48 . . 110.0(3)
O23 Si7 O48 . . 109.7(2)
O17 Si7 O7 . . 110.7(3)
O23 Si7 O7 . . 110.0(3)
O48 Si7 O7 . . 108.4(3)
O7 Si8 O13 . . 110.0(3)
O7 Si8 O12 . . 110.0(3)
O13 Si8 O12 . . 109.6(3)
O7 Si8 O8 . . 107.6(3)
O13 Si8 O8 . . 110.6(2)
O12 Si8 O8 . . 109.0(3)
O8 Si9 O25 . . 110.4(2)
O8 Si9 O9 . . 109.5(3)
O25 Si9 O9 . . 110.8(2)
O8 Si9 O18 . 2_575 109.3(2)
O25 Si9 O18 . 2_575 108.4(2)
O9 Si9 O18 . 2_575 108.4(2)
O10 Si10 O15 . 2_575 110.6(3)
O10 Si10 O9 . . 109.1(3)
O15 Si10 O9 2_575 . 109.2(2)
O10 Si10 O26 . . 109.3(3)
O15 Si10 O26 2_575 . 108.1(2)
O9 Si10 O26 . . 110.5(2)
O11 Si11 O22 . . 108.9(3)
O11 Si11 O10 . . 110.6(3)
O22 Si11 O10 . . 108.6(3)
O11 Si11 O14 . . 108.6(3)
O22 Si11 O14 . . 111.3(2)
O10 Si11 O14 . . 108.9(3)
O24 Si12 O20 . . 108.2(2)
O24 Si12 O12 . . 110.0(3)
O20 Si12 O12 . . 110.9(3)
O24 Si12 O11 . . 108.7(2)
O20 Si12 O11 . . 111.2(3)
O12 Si12 O11 . . 107.8(3)
O41 Si13 O42 . . 108.7(2)
O41 Si13 O21 . 1_655 108.1(2)
O42 Si13 O21 . 1_655 109.7(2)
O41 Si13 O27 . . 109.7(3)
O42 Si13 O27 . . 112.0(3)
O21 Si13 O27 1_655 . 108.7(2)
O27 Si14 O32 . . 109.5(3)
O27 Si14 O28 . . 108.6(2)
O32 Si14 O28 . . 109.7(3)
O27 Si14 O39 . . 110.8(3)
O32 Si14 O39 . . 109.5(3)
O28 Si14 O39 . . 108.6(2)
O45 Si15 O46 2_674 2_674 109.7(2)
O45 Si15 O29 2_674 . 108.5(2)
O46 Si15 O29 2_674 . 110.6(3)
O45 Si15 O28 2_674 . 109.5(2)
O46 Si15 O28 2_674 . 107.9(2)
O29 Si15 O28 . . 110.5(2)
O29 Si16 O43 . 2_674 110.8(2)
O29 Si16 O30 . . 110.0(2)
O43 Si16 O30 2_674 . 108.2(2)
O29 Si16 O42 . 2_674 108.7(3)
O43 Si16 O42 2_674 2_674 109.0(2)
O30 Si16 O42 . 2_674 110.2(2)
O30 Si17 O31 . . 110.6(2)
O30 Si17 O40 . . 108.4(2)
O31 Si17 O40 . . 110.3(2)
O30 Si17 O47 . . 109.4(2)
O31 Si17 O47 . . 107.0(2)
O40 Si17 O47 . . 111.1(2)
O32 Si18 O44 . . 110.6(3)
O32 Si18 O31 . . 109.6(3)
O44 Si18 O31 . . 108.1(2)
O32 Si18 O45 . . 110.5(2)
O44 Si18 O45 . . 108.6(2)
O31 Si18 O45 . . 109.4(2)
O33 Si19 O23 . 4_566 109.5(3)
O33 Si19 O22 . 1_655 108.1(3)
O23 Si19 O22 4_566 1_655 110.5(2)
O33 Si19 O43 . . 109.9(3)
O23 Si19 O43 4_566 . 108.6(2)
O22 Si19 O43 1_655 . 110.2(2)
O39 Si20 O33 . . 110.0(3)
O39 Si20 O34 . . 109.4(3)
O33 Si20 O34 . . 107.9(3)
O39 Si20 O38 . . 109.1(3)
O33 Si20 O38 . . 110.5(3)
O34 Si20 O38 . . 109.9(3)
O44 Si21 O34 2_674 . 110.1(3)
O44 Si21 O25 2_674 4_566 108.6(2)
O34 Si21 O25 . 4_566 108.8(2)
O44 Si21 O35 2_674 . 109.4(2)
O34 Si21 O35 . . 109.1(3)
O25 Si21 O35 4_566 . 110.9(2)
O41 Si22 O26 2_674 4_566 108.7(2)
O41 Si22 O36 2_674 . 110.5(3)
O26 Si22 O36 4_566 . 109.5(2)
O41 Si22 O35 2_674 . 108.7(2)
O26 Si22 O35 4_566 . 110.7(2)
O36 Si22 O35 . . 108.8(3)
O36 Si23 O37 . . 110.2(3)
O36 Si23 O48 . . 109.2(3)
O37 Si23 O48 . . 107.1(3)
O36 Si23 O40 . . 108.9(2)
O37 Si23 O40 . . 110.7(2)
O48 Si23 O40 . . 110.6(2)
O38 Si24 O24 . 4_566 110.9(3)
O38 Si24 O37 . . 108.2(3)
O24 Si24 O37 4_566 . 110.8(2)
O38 Si24 O46 . . 109.9(3)
O24 Si24 O46 4_566 . 107.6(2)
O37 Si24 O46 . . 109.4(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C11 C12 . 1.3900 ?
C11 C16 . 1.3900 ?
C11 C17 . 1.48(3) ?
C12 C13 . 1.3900 ?
C12 H12 . 0.9300 ?
C13 C14 . 1.3900 ?
C13 H13 . 0.9300 ?
C14 C15 . 1.3900 ?
C14 H14 . 0.9300 ?
C15 C16 . 1.3900 ?
C15 H15 . 0.9300 ?
C16 H16 . 0.9300 ?
C17 H17A . 0.9600 ?
C17 H17B . 0.9600 ?
C17 H17C . 0.9600 ?
C21 C27 . 1.35(4) ?
C21 C22 . 1.3900 ?
C21 C26 . 1.3900 ?
C22 C23 . 1.3900 ?
C22 H22 . 0.9300 ?
C23 C24 . 1.3900 ?
C23 H23 . 0.9300 ?
C24 C25 . 1.3900 ?
C24 H24 . 0.9300 ?
C25 C26 . 1.3900 ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
C31 C37 . 1.30(3) ?
C31 C32 . 1.3900 ?
C31 C36 . 1.3900 ?
C32 C33 . 1.3900 ?
C32 H32 . 0.9300 ?
C33 C34 . 1.3900 ?
C33 H33 . 0.9300 ?
C34 C35 . 1.3900 ?
C34 H34 . 0.9300 ?
C35 C36 . 1.3900 ?
C35 H35 . 0.9300 ?
C36 H36 . 0.9300 ?
C37 H37A . 0.9600 ?
C37 H37B . 0.9600 ?
C37 H37C . 0.9600 ?
O1 Si2 . 1.593(4) ?
O1 Si1 . 1.594(4) ?
O2 Si3 . 1.584(4) ?
O2 Si2 . 1.603(4) ?
O3 Si4 . 1.579(4) ?
O3 Si3 . 1.587(4) ?
O4 Si4 . 1.575(4) ?
O4 Si5 . 1.600(4) ?
O5 Si5 . 1.593(4) ?
O5 Si6 . 1.598(4) ?
O6 Si2 . 1.584(4) ?
O6 Si6 . 1.606(4) ?
O7 Si8 . 1.585(5) ?
O7 Si7 . 1.599(5) ?
O8 Si9 . 1.591(4) ?
O8 Si8 . 1.595(4) ?
O9 Si10 . 1.593(5) ?
O9 Si9 . 1.602(5) ?
O10 Si10 . 1.578(5) ?
O10 Si11 . 1.588(5) ?
O11 Si11 . 1.583(4) ?
O11 Si12 . 1.599(4) ?
O12 Si8 . 1.595(5) ?
O12 Si12 . 1.597(5) ?
O13 Si8 . 1.588(4) ?
O13 Si2 . 1.592(4) ?
O14 Si5 . 1.583(4) ?
O14 Si11 . 1.591(4) ?
O15 Si10 2_574 1.585(4) ?
O15 Si1 . 1.610(4) ?
O16 Si4 2_574 1.592(4) ?
O16 Si1 . 1.598(4) ?
O17 Si7 . 1.589(4) ?
O17 Si4 2_574 1.592(4) ?
O18 Si6 . 1.585(4) ?
O18 Si9 2_574 1.609(4) ?
O19 Si3 2_574 1.589(4) ?
O19 Si6 . 1.596(4) ?
O20 Si3 2_574 1.591(4) ?
O20 Si12 . 1.594(4) ?
O21 Si13 1_455 1.594(4) ?
O21 Si5 . 1.594(4) ?
O22 Si11 . 1.585(4) ?
O22 Si19 1_455 1.593(4) ?
O23 Si19 4_466 1.585(4) ?
O23 Si7 . 1.595(4) ?
O24 Si12 . 1.585(3) ?
O24 Si24 4_466 1.594(3) ?
O25 Si21 4_466 1.590(4) ?
O25 Si9 . 1.593(4) ?
O26 Si22 4_466 1.596(4) ?
O26 Si10 . 1.598(4) ?
O27 Si14 . 1.575(4) ?
O27 Si13 . 1.603(4) ?
O28 Si14 . 1.587(4) ?
O28 Si15 . 1.605(4) ?
O29 Si16 . 1.575(5) ?
O29 Si15 . 1.603(5) ?
O30 Si17 . 1.592(4) ?
O30 Si16 . 1.599(4) ?
O31 Si18 . 1.595(4) ?
O31 Si17 . 1.597(4) ?
O32 Si18 . 1.585(4) ?
O32 Si14 . 1.585(4) ?
O33 Si19 . 1.572(5) ?
O33 Si20 . 1.579(5) ?
O34 Si20 . 1.579(4) ?
O34 Si21 . 1.589(4) ?
O35 Si21 . 1.591(5) ?
O35 Si22 . 1.610(5) ?
O36 Si23 . 1.586(4) ?
O36 Si22 . 1.604(5) ?
O37 Si23 . 1.590(5) ?
O37 Si24 . 1.599(4) ?
O38 Si20 . 1.580(5) ?
O38 Si24 . 1.589(5) ?
O39 Si20 . 1.570(4) ?
O39 Si14 . 1.590(4) ?
O40 Si23 . 1.593(4) ?
O40 Si17 . 1.598(4) ?
O41 Si22 2_675 1.584(4) ?
O41 Si13 . 1.590(4) ?
O42 Si13 . 1.591(4) ?
O42 Si16 2_675 1.604(4) ?
O43 Si16 2_675 1.598(4) ?
O43 Si19 . 1.614(4) ?
O44 Si21 2_675 1.588(4) ?
O44 Si18 . 1.590(4) ?
O45 Si15 2_675 1.594(4) ?
O45 Si18 . 1.603(4) ?
O46 Si15 2_675 1.597(4) ?
O46 Si24 . 1.607(4) ?
O47 Si1 . 1.592(4) ?
O47 Si17 . 1.602(4) ?
O48 Si23 . 1.590(4) ?
O48 Si7 . 1.596(4) ?
Si3 O19 2_575 1.589(4) ?
Si3 O20 2_575 1.591(4) ?
Si4 O16 2_575 1.592(4) ?
Si4 O17 2_575 1.592(4) ?
Si9 O18 2_575 1.609(4) ?
Si10 O15 2_575 1.585(4) ?
Si13 O21 1_655 1.594(4) ?
Si15 O45 2_674 1.594(4) ?
Si15 O46 2_674 1.597(4) ?
Si16 O43 2_674 1.598(4) ?
Si16 O42 2_674 1.604(4) ?
Si19 O23 4_566 1.585(4) ?
Si19 O22 1_655 1.593(4) ?
Si21 O44 2_674 1.588(4) ?
Si21 O25 4_566 1.590(4) ?
Si22 O41 2_674 1.584(4) ?
Si22 O26 4_566 1.596(4) ?
Si24 O24 4_566 1.594(3) ?
