#------------------------------------------------------------------------------ #$Date: 2016-02-19 14:29:56 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176759 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/30/2003026.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_2003026 loop_ _publ_author_name 'de Jong, B. H. W. S.' 'Sup\`er, H. T. J.' 'Spek, A. L.' 'Veldman, N.' 'Nachtegaal, G.' 'Fischer, J. C.' _publ_section_title ; Mixed Alkali Systems: Structure and ^29^Si MASNMR of Li~2~Si~2~O~5~ and K~2~Si~2~O~5~ ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 568 _journal_page_last 577 _journal_paper_doi 10.1107/S0108768198001062 _journal_volume 54 _journal_year 1998 _chemical_formula_moiety 'K2 Si2 O5' _chemical_formula_sum 'K2 O5 Si2' _chemical_formula_weight 214.36 _chemical_name_systematic ; Potassium disilicate ; _space_group_IT_number 9 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90 _cell_angle_beta 115.972(11) _cell_angle_gamma 90 _cell_formula_units_Z 12 _cell_length_a 16.3224(15) _cell_length_b 11.243(2) _cell_length_c 9.9190(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 150 _cell_measurement_theta_max 14 _cell_measurement_theta_min 10 _cell_volume 1636.4(4) _computing_publication_material 'PLATON (Spek, 1990)' _computing_structure_refinement 'SHELXL-96 (Sheldrick, 1996)' _diffrn_ambient_temperature 150 _diffrn_measurement_device_type CAD4-T _diffrn_measurement_method \w-scan _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0472 _diffrn_reflns_av_sigmaI/netI 0.0656 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 3875 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_min 2.28 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 60 _diffrn_standards_number 1 _exptl_absorpt_coefficient_mu 2.11 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.655 _exptl_absorpt_correction_type 'delabs (Spek, 1990)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 2.610 _exptl_crystal_density_meas ? _exptl_crystal_description 'irregular plate' _exptl_crystal_F_000 1272 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.644 _refine_diff_density_min -0.671 _refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881' _refine_ls_extinction_method none _refine_ls_hydrogen_treatment 'H-atom refinement: see text ' _refine_ls_matrix_type full _refine_ls_number_parameters 245 _refine_ls_number_reflns 2711 _refine_ls_restrained_S_all 1.031 _refine_ls_restrained_S_obs 1.048 _refine_ls_R_factor_all 0.038 _refine_ls_R_factor_gt 0.038 _refine_ls_shift/esd_mean 0.000 _refine_ls_shift/su_max 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+( 0.0304P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.079 _refine_ls_wR_factor_ref 0.079 _reflns_number_gt 2370 _reflns_number_total 2711 _reflns_threshold_expression I>2\s(I) _cod_data_source_file na0083.cif _cod_data_source_block S1295B _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' 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 'Monoclinic' changed to 'monoclinic' 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 The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo^2^)+( 0.0304P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+( 0.0304P)^2^] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_H-M 'C c' _cod_database_code 2003026 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,-y,1/2+z 1/2+x,1/2+y,z 1/2+x,1/2-y,1/2+z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Si1 0.0031(10) 0.0054(8) 0.0041(8) -0.0002(7) 0.0020(8) -0.0003(7) Si2 0.0040(10) 0.0049(8) 0.0028(8) -0.0007(7) 0.0017(7) -0.0003(7) Si3 0.0045(9) 0.0036(8) 0.0062(9) 0.0011(7) 0.0033(7) 0.0013(6) Si4 0.0037(8) 0.0047(7) 0.0058(8) 0.0006(7) 0.0030(7) -0.0001(7) Si5 0.0057(8) 0.0034(7) 0.0042(8) 0.0004(7) 0.0030(7) 0.0005(6) Si6 0.0033(9) 0.0037(7) 0.0053(8) 0.0005(7) 0.0019(7) -0.0014(6) O1 0.007(2) 0.007(2) 0.008(2) -0.002(2) 0.003(2) 0.000(2) O2 0.006(2) 0.006(2) 0.007(2) 0.003(2) 0.005(2) 0.004(2) O3 0.010(2) 0.014(2) 0.004(2) 0.001(2) 0.004(2) 0.000(2) O4 0.0046(12) 0.0060(12) 0.0045(12) 0.0004(9) 0.0031(9) 0.0018(9) O5 0.008(2) 0.012(2) 0.008(2) 0.005(2) -0.004(2) 0.000(2) O6 0.007(2) 0.010(2) 0.009(2) -0.005(2) 0.005(2) 0.000(2) O7 0.006(2) 0.007(2) 0.013(2) 0.002(2) 0.003(2) -0.004(2) O8 0.008(2) 0.010(2) 0.012(2) 0.000(2) 0.007(2) 0.001(2) O9 0.010(2) 0.011(2) 0.012(2) 0.001(2) 0.006(2) 0.000(2) O10 0.007(2) 0.004(2) 0.009(2) 0.000(2) 0.001(2) -0.001(2) O11 0.009(3) 0.010(2) 0.006(2) 0.002(2) 0.003(2) 0.000(2) O12 0.007(2) 0.010(2) 0.006(2) -0.003(2) 0.002(2) 0.001(2) O13 0.011(3) 0.018(2) 0.007(2) -0.006(2) 0.006(2) -0.004(2) O14 0.004(2) 0.009(2) 0.007(2) 0.000(2) 0.002(2) 0.003(2) O15 0.011(3) 0.013(2) 0.004(2) 0.003(2) 0.003(2) 0.000(2) K1 0.0070(7) 0.0092(7) 0.0087(7) -0.0016(6) 0.0050(5) -0.0014(5) K2 0.0084(8) 0.0082(6) 0.0085(7) -0.0004(6) 0.0039(6) 0.0010(5) K3 0.0214(10) 0.0070(7) 0.0120(7) -0.0010(6) -0.0061(7) 0.0007(6) K4 0.0057(7) 0.0081(6) 0.0081(6) 0.0005(6) 0.0044(5) 0.0010(5) K5 0.0091(7) 0.0085(6) 0.0091(6) 0.0001(6) 0.0028(6) -0.0019(5) K6 0.0120(8) 0.0073(6) 0.0080(6) 0.0006(6) 0.0021(6) 0.0002(5) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Si1 0.50011(12) -0.01395(15) 0.3248(2) 0.0040(5) Uani 1.000 Si2 0.62183(12) 0.01784(15) 0.6661(2) 0.0038(5) Uani 1.000 Si3 0.22567(13) 0.2522(2) 0.3234(2) 0.0044(5) Uani 1.000 Si4 0.60753(13) 0.4814(2) 0.7217(2) 0.0044(4) Uani 1.000 Si5 0.47954(13) 0.4754(2) 0.3757(2) 0.0041(4) Uani 1.000 Si6 0.38525(12) 0.23002(15) 0.2370(2) 0.0041(5) Uani 1.000 O1 0.4583(3) 0.3328(4) 0.3390(5) 0.0074(12) Uani 1.000 O2 0.5162(3) 0.4843(4) 0.5595(5) 0.0056(12) Uani 1.000 O3 0.5893(3) 0.0176(4) 0.4837(5) 0.0090(12) Uani 1.000 O4 0.5357(3) 0.0589(3) 0.7007(5) 0.0046(7) Uani 1.000 O5 0.3991(3) 0.5592(4) 0.2873(5) 0.0120(12) Uani 1.000 O6 0.4395(3) -0.1160(4) 0.3395(5) 0.0081(12) Uani 1.000 O7 0.4481(3) 0.1115(4) 0.2631(5) 0.0091(12) Uani 1.000 O8 0.3217(3) 0.2031(4) 0.3238(5) 0.0091(12) Uani 1.000 O9 0.6452(3) 0.3443(4) 0.7316(5) 0.0106(12) Uani 1.000 O10 0.6793(3) 0.5816(4) 0.7464(5) 0.0076(12) Uani 1.000 O11 0.3272(3) 0.2569(4) 0.0671(5) 0.0084(14) Uani 1.000 O12 0.6625(3) -0.1035(4) 0.7433(5) 0.0080(12) Uani 1.000 O13 0.5691(3) 0.5087(4) 0.3501(5) 0.0113(14) Uani 1.000 O14 0.6954(3) 0.1282(4) 0.7173(5) 0.0068(12) Uani 1.000 O15 0.2431(3) 0.2742(4) 0.4891(5) 0.0094(14) Uani 1.000 K1 0.14223(11) 0.24318(12) 0.9315(2) 0.0077(4) Uani 1.000 K2 0.43965(10) 0.27459(13) 0.62413(15) 0.0083(4) Uani 1.000 K3 0.28439(12) 0.48510(14) 0.0186(2) 0.0183(5) Uani 1.000 K4 0.30054(11) 0.26042(13) 0.7824(2) 0.0068(4) Uani 1.000 K5 0.33909(10) 0.02082(13) 0.9686(2) 0.0093(4) Uani 1.000 K6 0.08806(11) 0.23334(13) 0.5199(2) 0.0099(4) Uani 1.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Si Si 0.0817 0.0704 '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' K K 0.2009 0.2494 '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 _geom_angle_publ_flag O3 Si1 O6 . . 113.5(3) yes O3 Si1 O7 . . 105.7(2) yes O3 Si1 O4 . 2_554 109.0(3) yes O6 Si1 O7 . . 115.2(3) yes O4 Si1 O6 2_554 . 106.7(2) yes O4 Si1 O7 2_554 . 106.3(2) yes O3 Si2 O4 . . 109.5(3) yes O3 Si2 O12 . . 113.6(3) yes O3 Si2 O14 . . 100.4(3) yes O4 Si2 O12 . . 111.1(3) yes O4 Si2 O14 . . 107.3(2) yes O12 Si2 O14 . . 114.3(3) yes O8 Si3 O15 . . 108.3(3) yes O8 Si3 O9 . 4_454 107.9(3) yes O8 Si3 O14 . 4_454 107.0(3) yes O9 Si3 O15 4_454 . 115.0(3) yes O14 Si3 O15 4_454 . 114.2(3) yes O9 Si3 O14 4_454 4_454 104.0(3) yes O2 Si4 O9 . . 103.4(3) yes O2 Si4 O10 . . 115.7(3) yes O2 Si4 O13 . 2_565 105.4(3) yes O9 Si4 O10 . . 115.5(3) yes O9 Si4 O13 . 2_565 106.0(3) yes O10 Si4 O13 . 2_565 110.0(3) yes O1 Si5 O2 . . 104.0(2) yes O1 Si5 O5 . . 115.2(3) yes O1 Si5 O13 . . 107.8(3) yes O2 Si5 O5 . . 113.4(3) yes O2 Si5 O13 . . 104.0(3) yes O5 Si5 O13 . . 111.7(3) yes O1 Si6 O7 . . 103.8(3) yes O1 Si6 O8 . . 105.1(3) yes O1 Si6 O11 . . 117.4(3) yes O7 Si6 O8 . . 105.3(3) yes O7 Si6 O11 . . 111.8(3) yes O8 Si6 O11 . . 112.2(3) yes Si5 O1 Si6 . . 147.4(3) yes Si4 O2 Si5 . . 144.2(4) yes Si1 O3 Si2 . . 140.8(4) yes Si1 O4 Si2 2_555 . 132.6(3) yes Si1 O7 Si6 . . 163.5(4) yes Si3 O8 Si6 . . 138.7(3) yes Si3 O9 Si4 4_555 . 147.2(3) yes Si4 O13 Si5 2_564 . 143.5(3) yes Si2 O14 Si3 . 4_555 142.0(4) yes 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 Si1 O3 . 1.649(5) yes Si1 O6 . 1.563(5) yes Si1 O7 . 1.622(5) yes Si1 O4 2_554 1.654(5) yes Si2 O3 . 1.647(5) yes Si2 O4 . 1.652(6) yes Si2 O12 . 1.563(5) yes Si2 O14 . 1.645(5) yes Si3 O8 . 1.660(6) yes Si3 O15 . 1.560(5) yes Si3 O9 4_454 1.638(5) yes Si3 O14 4_454 1.644(5) yes Si4 O2 . 1.647(5) yes Si4 O9 . 1.646(5) yes Si4 O10 . 1.565(5) yes Si4 O13 2_565 1.652(5) yes Si5 O1 . 1.647(5) yes Si5 O2 . 1.654(5) yes Si5 O5 . 1.540(5) yes Si5 O13 . 1.633(6) yes Si6 O1 . 1.650(5) yes Si6 O7 . 1.632(5) yes Si6 O8 . 1.640(6) yes Si6 O11 . 1.559(5) yes loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 _geom_contact_publ_flag K1 Si2 3.976(2) . no K1 Si4 3.504(3) . no K1 O10 2.830(5) . no K1 O12 2.666(5) . no K1 Si1 3.690(2) . no K1 Si2 3.664(2) . no K1 Si4 4.051(3) . no K1 K3 3.431(2) . no K1 K4 3.500(3) . no K1 K5 3.959(3) . no K1 K6 3.782(3) . no K1 Si3 3.513(3) . no K1 Si6 3.796(3) . no K1 O8 3.734(5) . no K1 O11 2.719(6) . no K1 O14 2.954(5) . no K1 Si6 3.784(3) . no K1 O1 2.859(6) . no K1 O2 3.830(5) . no K1 O3 2.939(5) . no K1 O7 3.296(5) . no K1 O9 3.115(5) . no K1 Si5 3.480(3) . no K1 O13 3.042(5) . no K2 Si5 3.605(3) . no K2 Si6 3.577(2) . no K2 Si4 3.395(3) . no K2 O2 2.869(5) . no K2 O4 2.806(4) . no K2 O1 3.045(5) . no K2 Si3 3.469(3) . no K2 K4 3.281(3) . no K2 Si2 4.033(3) . no K2 K6 3.600(2) 4_555 no K2 Si3 4.208(3) 4_555 no K2 K5 3.727(2) 2_554 no K2 Si1 3.435(2) 2_555 no K2 Si5 3.623(3) 2_565 no K2 O8 2.864(5) . no K2 O9 3.142(6) . no K2 O15 2.885(6) . no K2 K3 3.535(2) 2_565 no K2 O5 2.736(5) 2_565 no K2 O6 2.783(5) 2_555 no K2 O13 3.358(5) 2_565 no K3 O12 2.766(5) . no K3 O14 3.135(5) . no K3 Si1 4.186(3) 4_454 no K3 O15 2.773(5) 2_564 no K3 Si2 3.358(3) . no K3 K1 3.431(2) 1_554 no K3 K4 3.533(2) . no K3 Si3 4.411(3) . no K3 Si5 3.581(3) . no K3 Si6 3.536(2) . no K3 O1 3.632(5) . no K3 O5 2.633(5) . no K3 O11 2.647(5) . no K3 K2 3.535(2) 2_564 no K3 K4 3.808(2) . no K3 Si3 3.430(3) 2_564 no K3 Si5 4.038(3) 2_564 no K3 O2 3.641(6) 2_564 no K3 O5 3.575(5) 2_564 no K3 O3 3.049(6) 4_454 no K3 O12 3.819(5) 4_454 no K3 O14 3.182(5) 4_454 no K3 Si2 3.547(3) 4_454 no K4 K3 3.808(2) 2_565 no K4 Si1 4.155(3) 2_555 no K4 O15 2.642(5) . no K4 Si3 4.166(3) . no K4 Si6 4.111(3) . no K4 O11 2.663(5) . no K4 K1 3.500(3) . no K4 K2 3.281(3) . no K4 K3 3.533(2) . no K4 K5 3.170(2) . no K4 K6 3.315(3) . no K4 O5 2.576(5) 2_565 no K4 O6 2.641(5) 2_555 no K4 Si2 3.907(3) . no K4 Si4 4.297(3) . no K4 O10 2.733(5) . no K4 O12 2.608(5) . no K4 Si5 3.981(3) 2_565 no K4 K6 4.230(3) 4_555 no K5 O6 3.648(5) . no K5 O7 2.861(5) . no K5 Si6 3.381(2) . no K5 K2 3.727(2) . no K5 Si1 3.497(3) 2_555 no K5 O11 2.864(5) . no K5 K1 3.959(3) . no K5 K4 3.170(2) . no K5 Si1 3.378(3) . no K5 O10 2.663(5) . no K5 O4 3.151(5) 2_555 no K5 O6 2.704(5) 2_555 no K5 O7 3.565(5) 2_555 no K5 O8 2.850(5) 2_555 no K5 Si2 4.172(3) 2_555 no K5 Si3 3.548(3) 2_555 no K5 Si6 3.913(3) 2_555 no K5 O9 3.601(5) . no K5 O15 3.712(5) 2_555 no K5 Si4 3.517(3) . no K6 K4 4.230(3) . no K6 Si4 3.937(3) 4_454 no K6 O4 3.720(4) 4_454 no K6 O9 3.485(5) 4_454 no K6 K2 3.600(2) 4_454 no K6 K1 3.782(3) . no K6 K4 3.315(3) . no K6 Si3 3.567(3) . no K6 O15 2.718(6) . no K6 Si1 3.383(2) . no K6 Si2 3.455(2) . no K6 Si4 3.402(3) . no K6 Si5 3.373(3) . no K6 O2 3.126(5) . no K6 O3 3.217(5) . no K6 O5 3.527(5) . no K6 O6 2.855(5) . no K6 O10 2.692(5) . no K6 O12 2.719(5) . no K6 O13 2.976(5) . no Si1 K5 3.378(3) 1_554 no Si1 K2 3.435(2) 2_554 no Si1 K4 4.155(3) 2_554 no Si1 K5 3.497(3) 2_554 no Si1 K6 3.383(2) 3_545 no Si1 K1 3.690(2) 4_554 no Si1 K3 4.186(3) 4_555 no Si2 K2 4.033(3) . no Si2 K5 4.172(3) 2_554 no Si2 K1 3.976(2) 3_545 no Si2 K3 3.358(3) 3_546 no Si2 K4 3.907(3) 3_545 no Si2 K6 3.455(2) 3_545 no Si2 K1 3.664(2) 4_554 no Si2 K3 3.547(3) 4_555 no Si3 K1 3.513(3) 1_554 no Si3 K2 3.469(3) . no Si3 K3 4.411(3) . no Si3 K4 4.166(3) . no Si3 K6 3.567(3) . no Si3 K3 3.430(3) 2_565 no Si3 K5 3.548(3) 2_554 no Si3 K2 4.208(3) 4_454 no Si4 K2 3.395(3) . no Si4 K1 3.504(3) 3_555 no Si4 K4 4.297(3) 3_555 no Si4 K5 3.517(3) 3_555 no Si4 K6 3.402(3) 3_555 no Si4 K1 4.051(3) 4_554 no Si4 K6 3.937(3) 4_555 no Si5 K2 3.605(3) . no Si5 K3 3.581(3) . no Si5 K2 3.623(3) 2_564 no Si5 K3 4.038(3) 2_565 no Si5 K4 3.981(3) . no Si5 K6 3.373(3) 3_555 no Si5 K1 3.480(3) 4_554 no Si6 K1 3.796(3) 1_554 no Si6 K2 3.577(2) . no Si6 K3 3.536(2) . no Si6 K4 4.111(3) . no Si6 K5 3.381(2) 1_554 no Si6 K5 3.913(3) 2_554 no Si6 K1 3.784(3) 4_554 no O1 K2 3.045(5) . no O1 K3 3.632(5) . no O1 K1 2.859(6) 4_554 no O2 K2 2.869(5) . no O2 K3 3.641(6) 2_565 no O2 K6 3.126(5) 3_555 no O2 K1 3.830(5) 4_554 no O3 K6 3.217(5) 3_545 no O3 K1 2.939(5) 4_554 no O3 K3 3.049(6) 4_555 no O4 K2 2.806(4) . no O4 K5 3.151(5) 2_554 no O4 K6 3.720(4) 4_555 no O5 K3 2.633(5) . no O5 K2 2.736(5) 2_564 no O5 K3 3.575(5) 2_565 no O5 K4 2.576(5) . no O5 K6 3.527(5) 3_555 no O6 K5 3.648(5) 1_554 no O6 K2 2.783(5) 2_554 no O6 K4 2.641(5) 2_554 no O6 K5 2.704(5) 2_554 no O6 K6 2.855(5) 3_545 no O7 K5 2.861(5) 1_554 no O7 K5 3.565(5) 2_554 no O7 K1 3.296(5) 4_554 no O8 K1 3.734(5) 1_554 no O8 K2 2.864(5) . no O8 K5 2.850(5) 2_554 no O9 K2 3.142(6) . no O9 K5 3.601(5) 3_555 no O9 K1 3.115(5) 4_554 no O9 K6 3.485(5) 4_555 no O10 K1 2.830(5) 3_555 no O10 K4 2.733(5) 3_555 no O10 K5 2.663(5) 3_555 no O10 K6 2.692(5) 3_555 no O11 K1 2.719(6) 1_554 no O11 K3 2.647(5) . no O11 K4 2.663(5) . no O11 K5 2.864(5) 1_554 no O12 K1 2.666(5) 3_545 no O12 K3 2.766(5) 3_546 no O12 K4 2.608(5) 3_545 no O12 K6 2.719(5) 3_545 no O12 K3 3.819(5) 4_555 no O13 K2 3.358(5) 2_564 no O13 K6 2.976(5) 3_555 no O13 K1 3.042(5) 4_554 no O14 K3 3.135(5) 3_546 no O14 K1 2.954(5) 4_554 no O14 K3 3.182(5) 4_555 no O15 K2 2.885(6) . no O15 K4 2.642(5) . no O15 K6 2.718(6) . no O15 K3 2.773(5) 2_565 no O15 K5 3.712(5) 2_554 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_site_symmetry_1 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag O6 Si1 O3 Si2 . . . -30.9(6) no O7 Si1 O3 Si2 . . . 96.3(5) no O4 Si1 O3 Si2 2_554 . . -149.7(4) no O3 Si1 O4 Si2 . 2_554 2_554 -36.6(4) no O6 Si1 O4 Si2 . 2_554 2_554 -159.6(3) no O7 Si1 O4 Si2 . 2_554 2_554 76.9(4) no O4 Si2 O3 Si1 . . . -37.0(5) no O12 Si2 O3 Si1 . . . 87.8(5) no O14 Si2 O3 Si1 . . . -149.7(5) no O3 Si2 O4 Si1 . . 2_555 141.3(4) no O12 Si2 O4 Si1 . . 2_555 15.1(5) no O14 Si2 O4 Si1 . . 2_555 -110.5(4) no O3 Si2 O14 Si3 . . 4_555 134.4(5) no O4 Si2 O14 Si3 . . 4_555 20.0(6) no O12 Si2 O14 Si3 . . 4_555 -103.6(5) no O15 Si3 O8 Si6 . . . -132.4(4) no O9 Si3 O8 Si6 4_454 . . 102.6(5) no O14 Si3 O8 Si6 4_454 . . -8.8(5) no O8 Si3 O9 Si4 . 4_454 4_454 62.0(7) no O15 Si3 O9 Si4 . 4_454 4_454 -59.0(7) no O8 Si3 O14 Si2 . 4_454 4_454 -171.8(5) no O15 Si3 O14 Si2 . 4_454 4_454 -52.0(6) no O9 Si4 O2 Si5 . . . -65.8(6) no O10 Si4 O2 Si5 . . . 61.5(6) no O13 Si4 O2 Si5 2_565 . . -176.8(5) no O2 Si4 O9 Si3 . . 4_555 174.2(6) no O10 Si4 O9 Si3 . . 4_555 46.8(7) no O13 Si4 O9 Si3 2_565 . 4_555 -75.3(7) no O2 Si4 O13 Si5 . 2_565 2_565 -14.9(6) no O9 Si4 O13 Si5 . 2_565 2_565 -124.1(5) no O10 Si4 O13 Si5 . 2_565 2_565 110.5(5) no O2 Si5 O1 Si6 . . . 129.1(6) no O5 Si5 O1 Si6 . . . 4.4(7) no O13 Si5 O1 Si6 . . . -121.0(6) no O1 Si5 O2 Si4 . . . 91.3(6) no O5 Si5 O2 Si4 . . . -142.8(5) no O13 Si5 O2 Si4 . . . -21.4(6) no O1 Si5 O13 Si4 . . 2_564 65.4(6) no O2 Si5 O13 Si4 . . 2_564 175.4(5) no O5 Si5 O13 Si4 . . 2_564 -62.0(6) no O7 Si6 O1 Si5 . . . 163.6(6) no O8 Si6 O1 Si5 . . . -86.1(6) no O11 Si6 O1 Si5 . . . 39.5(7) no O1 Si6 O8 Si3 . . . 90.1(5) no O7 Si6 O8 Si3 . . . -160.6(4) no O11 Si6 O8 Si3 . . . -38.7(5) no