#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:10:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180493 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/62/7216259.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7216259
loop_
_publ_author_name
'Fujiyama, Shinjiro'
'Seino, Shintaro'
'Kamiya, Natsumi'
'Nishi, Koji'
'Yoza, Kenji'
'Yokomori, Yoshinobu'
_publ_section_title
;
 Adsorption structures of non-aromatic hydrocarbons on silicalite-1 using
 the single-crystal X-ray diffraction method.
;
_journal_issue                   30
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              15839
_journal_page_last               15845
_journal_paper_doi               10.1039/c4cp01860e
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C7.6 H0 O48 Si24'
_chemical_formula_weight         1533
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.052(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.465(7)
_cell_length_b                   20.177(11)
_cell_length_c                   19.962(11)
_cell_measurement_temperature    296(2)
_cell_volume                     5423(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            62855
_diffrn_reflns_theta_full        28.55
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.9461
_exptl_absorpt_correction_T_min  0.8950
_exptl_absorpt_correction_type   analytical
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         12984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0605P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                6609
_reflns_number_total             12984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cp01860e1.cif
_cod_data_source_block           f_t2butene_twin_96h
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Analytical'
changed to 'analytical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7216252--7216267.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7216259
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
C101 C 0.9908(11) 0.4921(8) 0.4281(5) 0.104(11) Uiso 0.399(9) 1 d PG . 1
C102 C 0.9728(13) 0.5147(9) 0.4991(5) 0.110(12) Uiso 0.399(9) 1 d PG . 1
C103 C 1.0108(13) 0.4843(10) 0.5534(5) 0.22(3) Uiso 0.399(9) 1 d PG . 1
C104 C 0.9929(16) 0.5068(11) 0.6243(5) 0.111(11) Uiso 0.399(9) 1 d PG . 1
C201 C 0.9986(10) 0.4955(7) 0.0317(5) 0.089(7) Uiso 0.50 1 d PG . 2
C202 C 0.9717(10) 0.5181(6) 0.1014(5) 0.209(17) Uiso 0.50 1 d PG . 2
C203 C 1.0081(8) 0.4904(6) 0.1576(5) 0.182(14) Uiso 0.50 1 d PG . 2
C204 C 0.9812(9) 0.5131(6) 0.2272(5) 0.35(3) Uiso 0.50 1 d PG . 2
C301 C 0.6376(10) 0.2087(8) 0.2385(7) 0.234(13) Uiso 0.730(19) 1 d PG A 3
C302 C 0.6481(8) 0.2764(8) 0.2698(6) 0.245(13) Uiso 0.730(19) 1 d PG A 3
C303 C 0.6425(6) 0.3336(8) 0.2351(6) 0.292(17) Uiso 0.730(19) 1 d PG A 3
C304 C 0.6529(6) 0.4013(8) 0.2664(5) 0.44(3) Uiso 0.730(19) 1 d PG A 3
C501 C 0.5928(8) 0.2640(9) 0.2544(6) 0.31(4) Uiso 0.270(19) 1 d PG A 4
C502 C 0.6648(6) 0.3210(7) 0.2498(6) 0.124(18) Uiso 0.270(19) 1 d PG A 4
C503 C 0.6382(6) 0.3852(8) 0.2559(6) 0.115(17) Uiso 0.270(19) 1 d PG A 4
C504 C 0.7102(7) 0.4422(7) 0.2513(5) 0.25(3) Uiso 0.270(19) 1 d PG A 4
Si1 Si 0.83206(16) 0.07832(11) 0.44302(14) 0.0166(5) Uani 1 1 d . . .
Si2 Si 0.68280(18) 0.19084(12) 0.47002(10) 0.0192(5) Uani 1 1 d . . .
Si3 Si 0.46258(16) 0.22017(11) 0.43811(13) 0.0194(5) Uani 1 1 d . . .
Si4 Si 0.47067(16) 0.37706(11) 0.43635(12) 0.0160(5) Uani 1 1 d . . .
Si5 Si 0.68235(18) 0.42640(11) 0.47162(11) 0.0158(5) Uani 1 1 d . . .
Si6 Si 0.82537(16) 0.31113(11) 0.44183(13) 0.0190(5) Uani 1 1 d . . .
Si7 Si 0.82500(18) 0.07658(11) 0.67180(12) 0.0170(5) Uani 1 1 d . . .
Si8 Si 0.68400(17) 0.19194(12) 0.62803(12) 0.0173(5) Uani 1 1 d . . .
Si9 Si 0.46998(16) 0.22663(11) 0.67415(12) 0.0167(5) Uani 1 1 d . . .
Si10 Si 0.47245(17) 0.38053(12) 0.67443(12) 0.0181(5) Uani 1 1 d . . .
Si11 Si 0.68322(18) 0.42963(10) 0.62933(12) 0.0165(5) Uani 1 1 d . . .
Si12 Si 0.82098(17) 0.31307(11) 0.66995(11) 0.0168(5) Uani 1 1 d . . .
Si13 Si 0.83844(16) 0.07497(10) 1.05743(14) 0.0160(5) Uani 1 1 d . . .
Si14 Si 0.69287(17) 0.19083(13) 1.02854(10) 0.0185(5) Uani 1 1 d . . .
Si15 Si 0.47248(15) 0.22052(11) 1.06133(13) 0.0167(5) Uani 1 1 d . . .
Si16 Si 0.47218(16) 0.37734(11) 1.06354(12) 0.0166(5) Uani 1 1 d . . .
Si17 Si 0.68599(17) 0.42904(11) 1.02846(11) 0.0138(5) Uani 1 1 d . . .
Si18 Si 0.82711(16) 0.31461(11) 1.06120(13) 0.0177(5) Uani 1 1 d . . .
Si19 Si 0.82247(18) 0.07693(11) 0.82774(12) 0.0160(5) Uani 1 1 d . . .
Si20 Si 0.68230(18) 0.19137(12) 0.86995(12) 0.0182(5) Uani 1 1 d . . .
Si21 Si 0.46600(17) 0.22626(11) 0.82982(12) 0.0176(5) Uani 1 1 d . . .
Si22 Si 0.47008(17) 0.38136(12) 0.82819(12) 0.0175(5) Uani 1 1 d . . .
Si23 Si 0.68296(19) 0.42974(10) 0.87006(12) 0.0166(5) Uani 1 1 d . . .
Si24 Si 0.81357(17) 0.31166(11) 0.82409(11) 0.0180(5) Uani 1 1 d . . .
O1 O 0.7385(4) 0.1269(3) 0.4442(4) 0.0427(17) Uani 1 1 d . . .
O2 O 0.5742(4) 0.1920(3) 0.4379(3) 0.0347(15) Uani 1 1 d . . .
O3 O 0.4628(5) 0.2984(3) 0.4446(4) 0.0486(17) Uani 1 1 d . . .
O4 O 0.5849(4) 0.3990(3) 0.4363(3) 0.0350(15) Uani 1 1 d . . .
O5 O 0.7781(4) 0.3836(3) 0.4480(3) 0.0307(14) Uani 1 1 d . . .
O6 O 0.7410(5) 0.2566(3) 0.4498(4) 0.0523(19) Uani 1 1 d . . .
O7 O 0.7391(5) 0.1281(3) 0.6573(4) 0.045(2) Uani 1 1 d . . .
O8 O 0.5754(4) 0.1960(3) 0.6609(3) 0.0427(17) Uani 1 1 d . . .
O9 O 0.4728(5) 0.3035(3) 0.6544(3) 0.0336(16) Uani 1 1 d . . .
O10 O 0.5806(4) 0.4105(3) 0.6656(3) 0.0382(16) Uani 1 1 d . . .
O11 O 0.7724(4) 0.3832(3) 0.6546(3) 0.0333(16) Uani 1 1 d . . .
O12 O 0.7465(5) 0.2563(3) 0.6477(3) 0.0435(18) Uani 1 1 d . . .
O13 O 0.6760(5) 0.1869(4) 0.5495(3) 0.063(2) Uani 1 1 d . . .
O14 O 0.6679(4) 0.4214(3) 0.5516(3) 0.0373(15) Uani 1 1 d . . .
O15 O 0.8884(5) 0.0829(3) 0.3730(3) 0.0386(17) Uani 1 1 d . . .
O16 O 0.9065(5) 0.0965(4) 0.5019(3) 0.0482(19) Uani 1 1 d . . .
O17 O 0.9223(4) 0.0999(3) 0.6340(3) 0.0301(15) Uani 1 1 d . . .
O18 O 0.8748(4) 0.3057(3) 0.3707(3) 0.0334(15) Uani 1 1 d . . .
O19 O 0.9104(5) 0.3013(3) 0.4975(3) 0.0415(16) Uani 1 1 d . . .
O20 O 0.9225(4) 0.3056(3) 0.6290(3) 0.0330(15) Uani 1 1 d . . .
O21 O 0.7042(4) 0.5015(2) 0.4484(3) 0.0285(14) Uani 1 1 d . . .
O22 O 0.7108(4) 0.5040(3) 0.6481(3) 0.0306(15) Uani 1 1 d . . .
O23 O 0.8493(2) 0.07595(17) 0.7502(4) 0.0357(9) Uani 1 1 d . . .
O24 O 0.8469(2) 0.30657(16) 0.7484(3) 0.0314(8) Uani 1 1 d . . .
O25 O 0.4438(2) 0.21706(15) 0.7500(3) 0.0279(8) Uani 1 1 d . . .
O26 O 0.4387(2) 0.39005(15) 0.7508(3) 0.0257(8) Uani 1 1 d . . .
O27 O 0.7482(4) 0.1269(3) 1.0573(4) 0.0406(17) Uani 1 1 d . . .
O28 O 0.5807(4) 0.1902(3) 1.0562(3) 0.0317(14) Uani 1 1 d . . .
O29 O 0.4798(5) 0.2997(3) 1.0621(4) 0.0511(18) Uani 1 1 d . . .
O30 O 0.5795(4) 0.4086(3) 1.0603(3) 0.0381(15) Uani 1 1 d . . .
O31 O 0.7703(4) 0.3838(3) 1.0592(3) 0.0316(14) Uani 1 1 d . . .
O32 O 0.7472(4) 0.2551(3) 1.0568(3) 0.0367(15) Uani 1 1 d . . .
O33 O 0.7307(4) 0.1260(3) 0.8407(3) 0.0340(17) Uani 1 1 d . . .
O34 O 0.5667(4) 0.1904(3) 0.8509(3) 0.0339(15) Uani 1 1 d . . .
O35 O 0.4741(5) 0.3043(3) 0.8478(3) 0.0348(17) Uani 1 1 d . . .
O36 O 0.5779(5) 0.4120(3) 0.8406(3) 0.055(2) Uani 1 1 d . . .
O37 O 0.7647(5) 0.3824(3) 0.8375(3) 0.0414(18) Uani 1 1 d . . .
O38 O 0.7319(5) 0.2563(3) 0.8378(3) 0.0516(19) Uani 1 1 d . . .
O39 O 0.6944(5) 0.1918(4) 0.9490(3) 0.0601(19) Uani 1 1 d . . .
O40 O 0.6818(5) 0.4188(3) 0.9500(3) 0.0369(15) Uani 1 1 d . . .
O41 O 0.8959(5) 0.0799(3) 1.1276(3) 0.0360(17) Uani 1 1 d . . .
O42 O 0.9151(5) 0.0896(3) 0.9979(3) 0.0371(16) Uani 1 1 d . . .
O43 O 0.9209(4) 0.1005(3) 0.8689(3) 0.0350(16) Uani 1 1 d . . .
O44 O 0.8877(4) 0.3096(3) 1.1306(3) 0.0295(14) Uani 1 1 d . . .
O45 O 0.9025(5) 0.3115(3) 0.9986(3) 0.0366(15) Uani 1 1 d . . .
O46 O 0.4115(4) 0.1992(3) 0.3697(3) 0.0450(18) Uani 1 1 d . . .
O47 O 0.7088(4) 0.5042(2) 1.0457(3) 0.0246(14) Uani 1 1 d . . .
O48 O 0.7096(4) 0.5057(3) 0.8539(3) 0.0332(16) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C103 C101 C104 126(4) 3_766 3_766
C103 C101 C102 35(3) 3_766 .
C104 C101 C102 161.2(15) 3_766 .
C103 C101 C102 60.3(19) 3_766 3_766
C104 C101 C102 149(3) 3_766 3_766
C102 C101 C102 36.0(14) . 3_766
C102 C102 C103 84(2) 3_766 3_766
C102 C102 C103 52.2(14) 3_766 .
C103 C102 C103 135.9(19) 3_766 .
C102 C102 C101 73.8(13) 3_766 .
C103 C102 C101 18.8(17) 3_766 .
C103 C102 C101 123.8 . .
C102 C102 C101 70.2(15) 3_766 3_766
C103 C102 C101 149(3) 3_766 3_766
C103 C102 C101 22.9(14) . 3_766
C101 C102 C101 144.0(14) . 3_766
C101 C103 C102 126(5) 3_766 3_766
C101 C103 C102 97(3) 3_766 .
C102 C103 C102 44(2) 3_766 .
C101 C103 C104 35(3) 3_766 .
C102 C103 C104 161.2(19) 3_766 .
C102 C103 C104 123.8 . .
C101 C104 C103 18.8(19) 3_766 .
C201 C201 C202 151.3(16) 3_765 .
C203 C202 C201 123.8 . .
C202 C203 C204 123.8 . .
C303 C302 C301 123.9 . .
C302 C303 C304 123.9 . .
C503 C502 C501 123.8 . .
C502 C503 C504 123.7 . .
O16 Si1 O15 109.6(3) . .
O16 Si1 O1 110.2(4) . .
O15 Si1 O1 110.7(4) . .
O16 Si1 O47 109.0(3) . 2_646
O15 Si1 O47 109.9(3) . 2_646
O1 Si1 O47 107.4(3) . 2_646
O1 Si2 O13 108.2(4) . .
O1 Si2 O6 111.3(4) . .
O13 Si2 O6 108.8(4) . .
O1 Si2 O2 108.4(3) . .
O13 Si2 O2 110.3(4) . .
O6 Si2 O2 109.7(3) . .
O3 Si3 O46 109.7(4) . .
O3 Si3 O45 109.9(4) . 4_565
O46 Si3 O45 109.1(4) . 4_565
O3 Si3 O2 110.6(3) . .
O46 Si3 O2 108.0(4) . .
O45 Si3 O2 109.6(4) 4_565 .
O43 Si4 O42 109.9(3) 4_565 4_565
O43 Si4 O3 110.3(4) 4_565 .
O42 Si4 O3 108.0(4) 4_565 .
O43 Si4 O4 109.2(4) 4_565 .
O42 Si4 O4 109.7(4) 4_565 .
O3 Si4 O4 109.8(3) . .
O4 Si5 O14 108.5(3) . .
O4 Si5 O21 110.5(3) . .
O14 Si5 O21 111.5(3) . .
O4 Si5 O5 110.0(3) . .
O14 Si5 O5 110.6(3) . .
O21 Si5 O5 105.8(3) . .
O18 Si6 O6 110.2(4) . .
O18 Si6 O5 107.5(4) . .
O6 Si6 O5 109.9(3) . .
O18 Si6 O19 108.3(4) . .
O6 Si6 O19 110.7(4) . .
O5 Si6 O19 110.1(4) . .
O7 Si7 O17 108.8(4) . .
O7 Si7 O48 108.6(4) . 2_646
O17 Si7 O48 110.9(3) . 2_646
O7 Si7 O23 109.5(3) . .
O17 Si7 O23 107.4(3) . .
O48 Si7 O23 111.6(3) 2_646 .
O13 Si8 O12 109.5(4) . .
O13 Si8 O7 110.0(4) . .
O12 Si8 O7 108.7(4) . .
O13 Si8 O8 110.4(4) . .
O12 Si8 O8 109.8(3) . .
O7 Si8 O8 108.4(4) . .
O25 Si9 O8 108.6(3) . .
O25 Si9 O44 108.4(3) . 4_565
O8 Si9 O44 110.9(3) . 4_565
O25 Si9 O9 111.3(3) . .
O8 Si9 O9 108.5(3) . .
O44 Si9 O9 109.2(3) 4_565 .
O10 Si10 O26 108.7(3) . .
O10 Si10 O41 109.6(4) . 4_565
O26 Si10 O41 108.2(3) . 4_565
O10 Si10 O9 109.8(4) . .
O26 Si10 O9 110.7(3) . .
O41 Si10 O9 109.8(3) 4_565 .
O14 Si11 O22 111.3(3) . .
O14 Si11 O11 110.2(4) . .
O22 Si11 O11 107.6(4) . .
O14 Si11 O10 107.9(3) . .
O22 Si11 O10 108.7(3) . .
O11 Si11 O10 111.2(3) . .
O12 Si12 O11 109.2(4) . .
O12 Si12 O20 109.2(3) . .
O11 Si12 O20 109.7(3) . .
O12 Si12 O24 110.5(3) . .
O11 Si12 O24 110.4(3) . .
O20 Si12 O24 107.8(3) . .
O21 Si13 O41 107.2(3) 2_646 .
O21 Si13 O42 110.4(4) 2_646 .
O41 Si13 O42 109.1(4) . .
O21 Si13 O27 109.5(3) 2_646 .
O41 Si13 O27 109.0(4) . .
O42 Si13 O27 111.5(4) . .
O39 Si14 O32 109.8(4) . .
O39 Si14 O27 111.3(4) . .
O32 Si14 O27 108.5(4) . .
O39 Si14 O28 110.9(3) . .
O32 Si14 O28 108.4(3) . .
O27 Si14 O28 107.9(3) . .
O28 Si15 O19 109.0(4) . 4_566
O28 Si15 O20 108.4(3) . 4_566
O19 Si15 O20 111.4(3) 4_566 4_566
O28 Si15 O29 109.3(3) . .
O19 Si15 O29 108.5(4) 4_566 .
O20 Si15 O29 110.3(4) 4_566 .
O29 Si16 O30 109.8(3) . .
O29 Si16 O16 110.5(4) . 4_566
O30 Si16 O16 110.0(4) . 4_566
O29 Si16 O17 109.0(4) . 4_566
O30 Si16 O17 107.5(4) . 4_566
O16 Si16 O17 110.1(3) 4_566 4_566
O31 Si17 O40 109.5(3) . .
O31 Si17 O47 109.3(3) . .
O40 Si17 O47 110.3(3) . .
O31 Si17 O30 109.6(3) . .
O40 Si17 O30 108.9(3) . .
O47 Si17 O30 109.2(3) . .
O31 Si18 O44 108.6(3) . .
O31 Si18 O45 108.5(4) . .
O44 Si18 O45 110.2(3) . .
O31 Si18 O32 109.3(3) . .
O44 Si18 O32 109.8(4) . .
O45 Si18 O32 110.5(3) . .
O23 Si19 O33 109.9(3) . .
O23 Si19 O22 110.1(3) . 2_646
O33 Si19 O22 107.5(3) . 2_646
O23 Si19 O43 108.0(3) . .
O33 Si19 O43 111.4(3) . .
O22 Si19 O43 110.0(4) 2_646 .
O33 Si20 O39 109.2(4) . .
O33 Si20 O34 107.7(3) . .
O39 Si20 O34 109.6(3) . .
O33 Si20 O38 111.2(4) . .
O39 Si20 O38 110.6(4) . .
O34 Si20 O38 108.6(3) . .
O34 Si21 O18 109.5(3) . 4_566
O34 Si21 O35 109.0(3) . .
O18 Si21 O35 109.2(4) 4_566 .
O34 Si21 O25 111.2(3) . .
O18 Si21 O25 108.0(3) 4_566 .
O35 Si21 O25 109.9(3) . .
O15 Si22 O36 111.5(4) 4_566 .
O15 Si22 O35 108.9(3) 4_566 .
O36 Si22 O35 107.8(4) . .
O15 Si22 O26 108.0(3) 4_566 .
O36 Si22 O26 110.1(3) . .
O35 Si22 O26 110.4(3) . .
O36 Si23 O37 109.4(4) . .
O36 Si23 O48 110.1(4) . .
O37 Si23 O48 109.6(3) . .
O36 Si23 O40 109.2(4) . .
O37 Si23 O40 109.2(3) . .
O48 Si23 O40 109.4(3) . .
O24 Si24 O38 108.4(3) . .
O24 Si24 O37 109.7(3) . .
O38 Si24 O37 108.3(4) . .
O24 Si24 O46 107.3(3) . 4_666
O38 Si24 O46 111.8(4) . 4_666
O37 Si24 O46 111.3(4) . 4_666
Si2 O1 Si1 151.8(5) . .
Si2 O2 Si3 149.4(4) . .
Si3 O3 Si4 168.7(5) . .
Si5 O4 Si4 152.7(5) . .
Si6 O5 Si5 145.6(4) . .
Si6 O6 Si2 162.5(5) . .
Si7 O7 Si8 159.5(5) . .
Si9 O8 Si8 155.9(4) . .
Si9 O9 Si10 151.3(4) . .
Si10 O10 Si11 158.5(4) . .
Si12 O11 Si11 152.8(5) . .
Si12 O12 Si8 171.8(5) . .
Si8 O13 Si2 170.2(5) . .
Si11 O14 Si5 162.6(4) . .
Si22 O15 Si1 148.2(4) 4_665 .
Si1 O16 Si16 172.5(5) . 4_665
Si7 O17 Si16 146.9(4) . 4_665
Si6 O18 Si21 144.0(4) . 4_665
Si15 O19 Si6 164.7(5) 4_665 .
Si12 O20 Si15 145.4(4) . 4_665
Si13 O21 Si5 146.1(4) 2_656 .
Si11 O22 Si19 150.1(4) . 2_656
Si19 O23 Si7 155.1(2) . .
Si24 O24 Si12 149.8(2) . .
Si9 O25 Si21 152.7(2) . .
Si10 O26 Si22 145.6(2) . .
Si14 O27 Si13 151.8(5) . .
Si15 O28 Si14 152.1(4) . .
Si16 O29 Si15 172.7(5) . .
Si16 O30 Si17 158.0(5) . .
Si17 O31 Si18 149.4(4) . .
Si14 O32 Si18 158.6(4) . .
Si20 O33 Si19 153.0(5) . .
Si21 O34 Si20 152.1(4) . .
Si22 O35 Si21 152.4(4) . .
Si23 O36 Si22 164.5(5) . .
Si24 O37 Si23 152.8(5) . .
Si24 O38 Si20 158.4(5) . .
Si20 O39 Si14 173.3(5) . .
Si17 O40 Si23 164.4(4) . .
Si13 O41 Si10 148.2(4) . 4_666
Si4 O42 Si13 162.9(5) 4_666 .
Si4 O43 Si19 149.6(4) 4_666 .
Si9 O44 Si18 148.6(4) 4_666 .
Si3 O45 Si18 157.8(5) 4_666 .
Si3 O46 Si24 150.9(4) . 4_565
Si17 O47 Si1 148.6(4) . 2_656
Si7 O48 Si23 149.1(4) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C101 C103 0.60(3) 3_766
C101 C104 1.07(2) 3_766
C101 C102 1.5079 .
C101 C102 1.54(2) 3_766
C102 C102 0.94(4) 3_766
C102 C103 1.07(2) 3_766
C102 C103 1.3461 .
C102 C101 1.54(2) 3_766
C103 C101 0.60(3) 3_766
C103 C102 1.07(2) 3_766
C103 C104 1.5079 .
C104 C101 1.07(2) 3_766
C201 C201 1.28(2) 3_765
C201 C202 1.5083 .
C202 C203 1.3464 .
C203 C204 1.5063 .
C301 C302 1.5092 .
C302 C303 1.3473 .
C303 C304 1.5090 .
C501 C502 1.5078 .
C502 C503 1.3484 .
C503 C504 1.5076 .
Si1 O16 1.586(6) .
Si1 O15 1.593(6) .
Si1 O1 1.596(6) .
Si1 O47 1.608(5) 2_646
Si2 O1 1.579(6) .
Si2 O13 1.591(7) .
Si2 O6 1.593(6) .
Si2 O2 1.596(6) .
Si3 O3 1.584(6) .
Si3 O46 1.587(6) .
Si3 O45 1.588(6) 4_565
Si3 O2 1.607(6) .
Si4 O43 1.571(6) 4_565
Si4 O42 1.588(6) 4_565
Si4 O3 1.599(6) .
Si4 O4 1.600(6) .
Si5 O4 1.589(6) .
Si5 O14 1.611(7) .
Si5 O21 1.612(6) .
Si5 O5 1.623(6) .
Si6 O18 1.573(6) .
Si6 O6 1.590(6) .
Si6 O5 1.599(5) .
Si6 O19 1.607(6) .
Si7 O7 1.582(6) .
Si7 O17 1.584(6) .
Si7 O48 1.590(6) 2_646
Si7 O23 1.599(7) .
Si8 O13 1.575(7) .
Si8 O12 1.596(6) .
Si8 O7 1.597(6) .
Si8 O8 1.606(6) .
Si9 O25 1.568(7) .
Si9 O8 1.570(6) .
Si9 O44 1.586(6) 4_565
Si9 O9 1.601(6) .
Si10 O10 1.587(6) .
Si10 O26 1.602(7) .
Si10 O41 1.604(6) 4_565
Si10 O9 1.605(6) .
Si11 O14 1.575(7) .
Si11 O22 1.591(6) .
Si11 O11 1.604(6) .
Si11 O10 1.608(6) .
Si12 O12 1.586(6) .
Si12 O11 1.589(6) .
Si12 O20 1.599(6) .
Si12 O24 1.609(7) .
Si13 O21 1.593(5) 2_646
Si13 O41 1.602(6) .
Si13 O42 1.602(6) .
Si13 O27 1.605(6) .
Si14 O39 1.588(6) .
Si14 O32 1.592(6) .
Si14 O27 1.596(6) .
Si14 O28 1.608(6) .
Si15 O28 1.584(6) .
Si15 O19 1.585(6) 4_566
Si15 O20 1.600(6) 4_566
Si15 O29 1.601(6) .
Si16 O29 1.570(6) .
Si16 O30 1.578(6) .
Si16 O16 1.605(6) 4_566
Si16 O17 1.626(6) 4_566
Si17 O31 1.580(6) .
Si17 O40 1.581(6) .
Si17 O47 1.586(5) .
Si17 O30 1.623(6) .
Si18 O31 1.593(6) .
Si18 O44 1.610(6) .
Si18 O45 1.612(6) .
Si18 O32 1.614(6) .
Si19 O23 1.589(7) .
Si19 O33 1.605(6) .
Si19 O22 1.612(6) 2_646
Si19 O43 1.630(6) .
Si20 O33 1.583(6) .
Si20 O39 1.586(6) .
Si20 O34 1.603(6) .
Si20 O38 1.604(6) .
Si21 O34 1.592(6) .
Si21 O18 1.610(6) 4_566
Si21 O35 1.619(6) .
Si21 O25 1.631(7) .
Si22 O15 1.591(6) 4_566
Si22 O36 1.597(7) .
Si22 O35 1.604(6) .
Si22 O26 1.612(7) .
Si23 O36 1.572(7) .
Si23 O37 1.596(6) .
Si23 O48 1.606(6) .
Si23 O40 1.611(6) .
Si24 O24 1.580(7) .
Si24 O38 1.592(6) .
Si24 O37 1.594(7) .
Si24 O46 1.616(6) 4_666
O15 Si22 1.591(6) 4_665
O16 Si16 1.605(6) 4_665
O17 Si16 1.626(6) 4_665
O18 Si21 1.610(6) 4_665
O19 Si15 1.585(6) 4_665
O20 Si15 1.600(6) 4_665
O21 Si13 1.593(5) 2_656
O22 Si19 1.612(6) 2_656
O41 Si10 1.604(6) 4_666
O42 Si4 1.588(6) 4_666
O43 Si4 1.571(6) 4_666
O44 Si9 1.586(6) 4_666
O45 Si3 1.588(6) 4_666
O46 Si24 1.616(6) 4_565
O47 Si1 1.609(5) 2_656
O48 Si7 1.590(6) 2_656
