#------------------------------------------------------------------------------
#$Date: 2020-10-07 01:49:21 +0300 (Wed, 07 Oct 2020) $
#$Revision: 258187 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/06/2300669.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_2300669
loop_
_publ_author_name
'Roslova, Maria'
'Smeets, Stef'
'Wang, Bin'
'Thersleff, Thomas'
'Xu, Hongyi'
'Zou, Xiaodong'
_publ_section_title
;
InsteaDMatic: towards cross-platform automated continuous rotation
electron diffraction
;
_journal_issue 5
_journal_name_full 'Journal of Applied Crystallography'
_journal_page_first 1217
_journal_page_last 1224
_journal_paper_doi 10.1107/S1600576720009590
_journal_volume 53
_journal_year 2020
_chemical_formula_moiety 'O24 Si12'
_chemical_formula_sum 'O24 Si12'
_chemical_formula_weight 721.01
_space_group_crystal_system orthorhombic
_space_group_IT_number 62
_space_group_name_Hall '-P 2ac 2n'
_space_group_name_H-M_alt 'P n m a'
_audit_creation_date 2020-04-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 20.022(4)
_cell_length_b 19.899(4)
_cell_length_c 13.383(3)
_cell_measurement_temperature 293(2)
_cell_volume 5332.0(19)
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature 293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type 'Themis Z'
_diffrn_measurement_method cRED
_diffrn_radiation_type '300 kV electrons'
_diffrn_radiation_wavelength 0.019
_diffrn_reflns_av_R_equivalents 0.2282
_diffrn_reflns_av_unetI/netI 0.1367
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max 24
_diffrn_reflns_limit_h_min -24
_diffrn_reflns_limit_k_max 23
_diffrn_reflns_limit_k_min -23
_diffrn_reflns_limit_l_max 16
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 65672
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full 0.653
_diffrn_reflns_theta_max 0.680
_diffrn_reflns_theta_min 0.049
_diffrn_source XFEG
_exptl_absorpt_coefficient_mu 0.000
_exptl_crystal_density_diffrn 1.796
_exptl_crystal_description 'merged dataset'
_exptl_crystal_F_000 939
_refine_diff_density_max 0.266
_refine_diff_density_min -0.231
_refine_diff_density_rms 0.059
_refine_ls_extinction_coef 889(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref 1.609
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 332
_refine_ls_number_reflns 5299
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.609
_refine_ls_R_factor_all 0.1997
_refine_ls_R_factor_gt 0.1758
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.4746
_refine_ls_wR_factor_ref 0.4914
_reflns_Friedel_coverage 0.000
_reflns_number_gt 3903
_reflns_number_total 5299
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file te5059sup1.cif
_cod_data_source_block zsm5_cluster_1_np
_cod_depositor_comments
'Adding full bibliography for 2300668--2300669.cif.'
_cod_database_code 2300669
_cod_database_fobs_code 2300669
_shelx_shelxl_version_number 2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
;
_shelx_res_file
;
TITL zsm-5_cluster_1_NP
zsm5_cluster_1_np.res
created by SHELXL-2018/3 at 12:19:21 on 16-Apr-2020
CELL 0.019 20.022 19.899 13.383 90 90 90
ZERR 8 0.004 0.004 0.003 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM 0.5+X,0.5-Y,0.5-Z
SYMM -X,0.5+Y,-Z
SFAC SI 2.129 57.775 2.533 16.476 0.835 2.88 0.322 0.386 0 0 0 0 1.11 28.086
SFAC O 0.455 23.78 0.917 7.622 0.472 2.144 0.138 0.296 0 0 0 0 0.73 15.999
UNIT 96 192
L.S. 5
PLAN 25
LIST 4
fmap 2
acta
REM
REM
REM
WGHT 0.200000
EXTI 888.985779
FVAR 8.49213
SI1 1 0.422970 0.057357 -0.337286 11.00000 0.04251 0.05294 =
0.07342 0.00379 -0.00083 0.00041
SI2 1 0.308209 0.028856 -0.191469 11.00000 0.04910 0.05554 =
0.07320 0.00040 0.00545 0.00690
SI3 1 0.280193 0.062478 0.030892 11.00000 0.04423 0.05459 =
0.07323 0.00058 -0.00586 0.00197
SI4 1 0.122921 0.064063 0.026831 11.00000 0.04722 0.05112 =
0.06683 -0.00862 0.00192 0.00189
SI5 1 0.071829 0.028004 -0.184881 11.00000 0.04146 0.05353 =
0.06250 -0.00638 0.00714 -0.00175
SI6 1 0.186285 0.059331 -0.328395 11.00000 0.04426 0.05900 =
0.06840 0.00361 0.01142 0.00415
SI7 1 0.422660 -0.172004 -0.326539 11.00000 0.04299 0.05389 =
0.07109 0.00306 -0.00131 -0.00079
SI8 1 0.307814 -0.129166 -0.185017 11.00000 0.05535 0.05214 =
0.06920 -0.00319 0.01078 -0.00134
SI9 1 0.274945 -0.172646 0.028979 11.00000 0.04259 0.05050 =
0.07254 0.00081 -0.00129 -0.00164
SI10 1 0.119972 -0.172875 0.027355 11.00000 0.04821 0.04440 =
0.07550 0.00002 -0.00132 0.00296
SI11 1 0.069327 -0.129861 -0.183871 11.00000 0.04439 0.04733 =
0.07590 0.00035 -0.00165 0.00263
SI12 1 0.186979 -0.173047 -0.318203 11.00000 0.04655 0.05524 =
0.07652 -0.00287 0.00038 -0.00031
O1 2 0.373097 0.055833 -0.244943 11.00000 0.06486 0.13686 =
0.08406 -0.01741 0.02365 -0.00326
O2 2 0.307549 0.060462 -0.081445 11.00000 0.07423 0.07729 =
0.07693 -0.01054 0.02008 -0.00392
O3 2 0.201695 0.058128 0.030451 11.00000 0.03641 0.15727 =
0.13196 -0.01165 -0.00174 -0.00467
O4 2 0.098207 0.062464 -0.088042 11.00000 0.09911 0.09029 =
0.09238 -0.02332 -0.02622 -0.00244
O5 2 0.114779 0.055328 -0.275543 11.00000 0.05218 0.08538 =
0.08443 0.01841 0.00852 -0.00078
O6 2 0.242613 0.055237 -0.247321 11.00000 0.06542 0.12746 =
0.09053 0.03119 0.00267 0.00867
O7 2 0.374180 -0.156089 -0.237088 11.00000 0.06614 0.10652 =
0.10109 -0.01355 0.02361 0.01428
O8 2 0.309292 -0.155370 -0.074564 11.00000 0.06285 0.09980 =
0.08961 0.01508 0.00042 0.00980
O9 2 0.197408 -0.155334 0.027089 11.00000 0.04257 0.07604 =
0.11195 0.00559 0.00302 -0.00161
O10 2 0.089588 -0.162468 -0.083342 11.00000 0.11181 0.13565 =
0.08989 0.02922 -0.03539 0.01060
O11 2 0.115605 -0.158353 -0.272088 11.00000 0.05047 0.08308 =
0.15949 -0.01728 0.01184 0.00108
O12 2 0.242849 -0.153711 -0.239778 11.00000 0.07247 0.12925 =
0.08732 0.00356 -0.00877 -0.02031
O13 2 0.307141 -0.051064 -0.182473 11.00000 0.16429 0.05743 =
0.14155 -0.00101 0.00137 -0.00968
O14 2 0.078061 -0.051527 -0.175710 11.00000 0.09509 0.04972 =
0.11804 -0.00113 0.01404 0.00279
O15 2 0.417224 0.127838 -0.393714 11.00000 0.09142 0.05558 =
0.09832 0.00753 -0.03416 -0.00182
O16 2 0.408234 -0.000605 -0.412604 11.00000 0.10665 0.05517 =
0.12806 -0.01062 -0.02816 -0.00645
O17 2 0.402638 -0.133727 -0.423622 11.00000 0.09419 0.05575 =
0.10344 -0.00408 -0.03536 0.00898
O18 2 0.189696 0.131794 -0.384993 11.00000 0.08016 0.05921 =
0.09444 0.01045 0.01827 -0.00554
O19 2 0.192084 0.000029 -0.409224 11.00000 0.11186 0.05793 =
0.10084 -0.01420 0.01382 0.01117
O20 2 0.195034 -0.129574 -0.421165 11.00000 0.10590 0.06688 =
0.08892 0.02576 0.00509 -0.02129
O21 2 -0.003279 0.050944 -0.205759 11.00000 0.04921 0.08127 =
0.08339 -0.00284 0.00328 0.00097
O22 2 -0.006099 -0.150176 -0.210111 11.00000 0.06011 0.08442 =
0.12123 0.00483 0.00607 -0.02011
O23 2 0.423228 -0.250000 -0.354661 10.50000 0.11968 0.04625 =
0.08905 0.00000 -0.02032 0.00000
O24 2 0.189749 -0.250000 -0.349836 10.50000 0.08629 0.06308 =
0.09507 0.00000 0.02038 0.00000
O25 2 0.285264 -0.250000 0.056068 10.50000 0.08712 0.04416 =
0.07085 0.00000 -0.00687 0.00000
O26 2 0.107912 -0.250000 0.059142 10.50000 0.08606 0.05339 =
0.08081 0.00000 0.01127 0.00000
HKLF 4
REM zsm-5_cluster_1_NP
REM wR2 = 0.4914, GooF = S = 1.609, Restrained GooF = 1.609 for all data
REM R1 = 0.1758 for 3903 Fo > 4sig(Fo) and 0.1997 for all 5299 data
REM 332 parameters refined using 0 restraints
END
WGHT 0.2000 0.0000
REM Highest difference peak 0.266, deepest hole -0.231, 1-sigma level 0.059
Q1 1 0.1715 -0.2500 0.3088 10.50000 0.05 0.27
Q2 1 0.3157 -0.1891 0.0315 11.00000 0.05 0.25
Q3 1 0.3177 0.0640 0.0253 11.00000 0.05 0.22
Q4 1 -0.0466 -0.2500 0.1783 10.50000 0.05 0.22
Q5 1 0.2172 -0.2500 0.3217 10.50000 0.05 0.20
Q6 1 0.2530 0.0394 0.0365 11.00000 0.05 0.19
Q7 1 0.1866 -0.0633 -0.1747 11.00000 0.05 0.19
Q8 1 0.4410 -0.2500 0.1784 10.50000 0.05 0.19
Q9 1 0.4555 0.0661 -0.3249 11.00000 0.05 0.18
Q10 1 0.4595 0.1912 -0.1173 11.00000 0.05 0.18
Q11 1 0.1022 0.2500 -0.1879 10.50000 0.05 0.18
Q12 1 0.0789 0.0623 0.0302 11.00000 0.05 0.17
Q13 1 0.1562 0.0588 -0.3342 11.00000 0.05 0.17
Q14 1 0.0514 -0.1306 -0.2491 11.00000 0.05 0.17
Q15 1 0.0436 -0.1497 -0.1705 11.00000 0.05 0.17
Q16 1 0.0287 0.1908 -0.3422 11.00000 0.05 0.17
Q17 1 0.4462 -0.1843 -0.2694 11.00000 0.05 0.16
Q18 1 0.3269 -0.1350 -0.2103 11.00000 0.05 0.16
Q19 1 0.1675 0.2500 -0.1618 10.50000 0.05 0.16
Q20 1 0.2273 0.0604 -0.3163 11.00000 0.05 0.15
Q21 1 0.4821 -0.2500 0.0654 10.50000 0.05 0.15
Q22 1 0.1598 0.0569 0.0255 11.00000 0.05 0.14
Q23 1 0.4500 -0.1795 -0.3455 11.00000 0.05 0.14
Q24 1 0.0683 -0.2500 -0.6012 10.50000 0.05 0.14
Q25 1 0.2722 -0.1360 -0.1817 11.00000 0.05 0.14
;
_shelx_res_checksum 14304
_shelx_hkl_file
;
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24 -3 -2 650.43 206.982 1
24 -3 -2 47.77 253.607 1
-24 3 -2 245.77 157.719 1
-24 3 -2 -49.76 239.100 1
-24 -3 2 77.52 240.108 1
-24 -3 2 67.32 108.223 1
-24 -3 -2 162.06 143.755 1
-24 3 2 312.72 163.382 1
-24 3 2 211.95 236.772 1
24 -3 2 196.28 133.825 1
24 -3 2 137.86 274.864 1
24 3 -2 188.52 96.354 1
24 3 -2 -29.03 218.852 1
24 3 3 83.94 86.113 1
24 -3 -3 285.10 146.082 1
24 -3 -3 203.72 244.763 1
-24 3 -3 345.77 176.959 1
-24 3 -3 -20.23 305.896 1
-24 -3 3 55.86 224.748 1
-24 -3 3 174.63 125.368 1
-24 -3 -3 179.83 160.046 1
-24 3 3 192.24 142.513 1
-24 3 3 39.29 252.909 1
24 -3 3 207.21 136.617 1
24 -3 3 90.77 321.722 1
24 3 -3 129.64 89.061 1
24 3 -3 -112.72 207.758 1
-24 -4 0 214.27 137.704 1
-24 -4 0 -126.14 288.751 1
-24 4 0 154.62 263.693 1
-24 4 0 215.44 146.703 1
-24 4 0 35.24 235.919 1
24 -4 0 182.23 129.480 1
24 -4 0 31.54 221.877 1
24 4 0 633.98 186.966 1
24 4 0 -82.62 273.545 1
24 4 1 16.95 67.502 1
24 -4 -1 59.92 129.558 1
24 -4 -1 -13.05 234.367 1
-24 4 -1 -54.03 273.623 1
-24 4 -1 75.31 231.419 1
-24 4 -1 34.84 129.325 1
-24 -4 1 8.83 122.420 1
-24 -4 1 -24.29 254.771 1
-24 -4 -1 36.42 132.040 1
-24 4 1 39.25 263.615 1
-24 4 1 30.26 144.996 1
24 -4 1 11.16 111.326 1
24 -4 1 9.68 257.021 1
24 4 -1 37.47 95.966 1
24 4 -1 -36.83 251.280 1
24 4 2 4.80 72.211 1
24 -4 -2 -13.49 107.758 1
24 -4 -2 -326.14 256.012 1
-24 4 -2 321.64 318.774 1
-24 4 -2 82.08 137.781 1
-24 4 -2 126.14 252.754 1
-24 -4 2 216.37 259.658 1
-24 -4 2 122.03 122.808 1
-24 -4 -2 48.00 128.627 1
-24 4 2 71.71 147.246 1
-24 4 2 15.71 215.438 1
24 -4 2 25.80 109.077 1
24 -4 2 19.62 256.633 1
24 4 -2 74.96 90.225 1
24 4 -2 -5.58 204.034 1
24 4 3 55.39 82.467 1
24 -4 -3 59.44 114.352 1
24 -4 -3 -44.70 251.280 1
-24 4 -3 64.90 144.143 1
-24 -4 3 -14.96 122.110 1
-24 -4 -3 4.21 139.643 1
-24 4 3 51.06 142.203 1
24 -4 3 7.07 127.463 1
24 4 -3 32.79 94.181 1
-24 -5 0 871.22 259.270 1
-24 -5 0 -138.79 284.561 1
-24 5 0 192.71 244.608 1
-24 5 0 845.62 263.693 1
-24 5 0 1557.80 570.054 1
24 -5 0 1870.44 491.776 1
24 -5 0 268.97 241.738 1
24 -5 0 875.10 414.274 1
24 5 0 1411.95 367.727 1
24 5 1 101.16 86.889 1
24 -5 -1 126.30 136.540 1
24 -5 -1 415.44 313.964 1
-24 5 -1 -15.67 300.310 1
-24 5 -1 47.16 121.722 1
-24 5 -1 13.22 233.437 1
-24 -5 1 -97.44 270.830 1
-24 -5 1 60.00 118.231 1
-24 -5 -1 59.81 120.558 1
-24 5 1 -15.47 145.617 1
-24 5 1 -11.95 234.135 1
-24 5 1 -328.24 316.059 1
24 -5 1 97.91 122.343 1
24 -5 1 -3.55 240.108 1
24 5 -1 -25.65 94.181 1
24 5 -1 120.25 268.968 1
24 5 2 509.00 157.641 1
24 -5 -2 291.16 141.195 1
24 -5 -2 -104.19 241.738 1
-24 5 -2 259.74 162.839 1
-24 -5 2 63.76 91.233 1
-24 -5 -2 47.55 133.669 1
-24 5 2 113.50 149.806 1
24 -5 2 68.15 121.024 1
24 -5 2 -21.11 271.606 1
24 5 -2 62.75 90.768 1
24 5 -2 145.23 229.635 1
-24 -6 0 313.34 147.323 1
-24 6 0 162.76 154.616 1
24 6 0 206.28 99.767 1
-24 -6 1 75.06 117.455 1
-24 -6 -1 84.72 128.627 1
-24 6 1 -73.13 162.762 1
0 0 0 0. 0.00 0
;
_shelx_hkl_checksum 98967
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.42297(17) 0.05736(16) -0.3373(3) 0.0563(10) Uani 1 1 d . . . . .
Si2 Si 0.30821(16) 0.02886(19) -0.1915(4) 0.0593(10) Uani 1 1 d . . . . .
Si3 Si 0.28019(19) 0.06248(16) 0.0309(3) 0.0574(10) Uani 1 1 d . . . . .
Si4 Si 0.12292(18) 0.06406(16) 0.0268(3) 0.0551(10) Uani 1 1 d . . . . .
Si5 Si 0.07183(16) 0.02800(17) -0.1849(3) 0.0525(9) Uani 1 1 d . . . . .
Si6 Si 0.18629(18) 0.05933(18) -0.3284(4) 0.0572(10) Uani 1 1 d . . . . .
Si7 Si 0.42266(17) -0.17200(17) -0.3265(3) 0.0560(10) Uani 1 1 d . . . . .
Si8 Si 0.30781(17) -0.12917(18) -0.1850(3) 0.0589(10) Uani 1 1 d . . . . .
Si9 Si 0.27495(17) -0.17265(16) 0.0290(3) 0.0552(10) Uani 1 1 d . . . . .
Si10 Si 0.11997(17) -0.17288(15) 0.0274(3) 0.0560(10) Uani 1 1 d . . . . .
Si11 Si 0.06933(16) -0.12986(16) -0.1839(3) 0.0559(10) Uani 1 1 d . . . . .
Si12 Si 0.18698(17) -0.17305(18) -0.3182(4) 0.0594(11) Uani 1 1 d . . . . .
O1 O 0.3731(4) 0.0558(4) -0.2449(7) 0.095(2) Uani 1 1 d . . . . .
O2 O 0.3075(3) 0.0605(3) -0.0814(6) 0.0762(19) Uani 1 1 d . . . . .
O3 O 0.2017(3) 0.0581(5) 0.0305(9) 0.109(3) Uani 1 1 d . . . . .
O4 O 0.0982(5) 0.0625(4) -0.0880(7) 0.094(2) Uani 1 1 d . . . . .
O5 O 0.1148(3) 0.0553(3) -0.2755(6) 0.0740(18) Uani 1 1 d . . . . .
O6 O 0.2426(4) 0.0552(4) -0.2473(7) 0.094(2) Uani 1 1 d . . . . .
O7 O 0.3742(3) -0.1561(4) -0.2371(7) 0.091(2) Uani 1 1 d . . . . .
O8 O 0.3093(3) -0.1554(4) -0.0746(7) 0.084(2) Uani 1 1 d . . . . .
O9 O 0.1974(2) -0.1553(4) 0.0271(6) 0.0769(19) Uani 1 1 d . . . . .
O10 O 0.0896(5) -0.1625(5) -0.0833(7) 0.112(3) Uani 1 1 d . . . . .
O11 O 0.1156(3) -0.1584(4) -0.2721(8) 0.098(3) Uani 1 1 d . . . . .
O12 O 0.2428(4) -0.1537(5) -0.2398(6) 0.096(2) Uani 1 1 d . . . . .
O13 O 0.3071(6) -0.0511(4) -0.1825(11) 0.121(4) Uani 1 1 d . . . . .
O14 O 0.0781(4) -0.0515(3) -0.1757(7) 0.088(2) Uani 1 1 d . . . . .
O15 O 0.4172(4) 0.1278(3) -0.3937(6) 0.082(2) Uani 1 1 d . . . . .
O16 O 0.4082(4) -0.0006(3) -0.4126(7) 0.097(2) Uani 1 1 d . . . . .
O17 O 0.4026(4) -0.1337(3) -0.4236(6) 0.084(2) Uani 1 1 d . . . . .
O18 O 0.1897(3) 0.1318(3) -0.3850(6) 0.078(2) Uani 1 1 d . . . . .
O19 O 0.1921(4) 0.0000(3) -0.4092(7) 0.090(2) Uani 1 1 d . . . . .
O20 O 0.1950(4) -0.1296(3) -0.4212(7) 0.087(2) Uani 1 1 d . . . . .
O21 O -0.0033(3) 0.0509(3) -0.2058(6) 0.0713(17) Uani 1 1 d . . . . .
O22 O -0.0061(3) -0.1502(4) -0.2101(7) 0.089(2) Uani 1 1 d . . . . .
O23 O 0.4232(6) -0.250000 -0.3547(8) 0.085(3) Uani 1 2 d S T P . .
O24 O 0.1897(5) -0.250000 -0.3498(9) 0.081(3) Uani 1 2 d S T P . .
O25 O 0.2853(5) -0.250000 0.0561(7) 0.067(2) Uani 1 2 d S T P . .
O26 O 0.1079(5) -0.250000 0.0591(7) 0.073(2) Uani 1 2 d S T P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Si1 0.0425(18) 0.0529(19) 0.073(3) 0.0038(16) -0.0008(17) 0.0004(13)
Si2 0.049(2) 0.056(2) 0.073(3) 0.000(2) 0.0055(17) 0.0069(14)
Si3 0.0442(18) 0.055(2) 0.073(3) 0.0006(17) -0.0059(18) 0.0020(14)
Si4 0.0472(18) 0.0511(18) 0.067(2) -0.0086(17) 0.0019(17) 0.0019(13)
Si5 0.0415(16) 0.0535(18) 0.063(2) -0.0064(17) 0.0071(16) -0.0017(13)
Si6 0.0443(18) 0.059(2) 0.068(3) 0.0036(18) 0.0114(17) 0.0041(13)
Si7 0.0430(18) 0.0539(19) 0.071(2) 0.0031(17) -0.0013(17) -0.0008(13)
Si8 0.055(2) 0.052(2) 0.069(3) -0.0032(18) 0.0108(18) -0.0013(14)
Si9 0.0426(17) 0.0505(18) 0.073(3) 0.0008(17) -0.0013(17) -0.0016(13)
Si10 0.0482(18) 0.0444(17) 0.075(3) 0.0000(17) -0.0013(17) 0.0030(13)
Si11 0.0444(17) 0.0473(18) 0.076(3) 0.0003(17) -0.0017(17) 0.0026(13)
Si12 0.0466(19) 0.055(2) 0.077(3) -0.0029(19) 0.0004(18) -0.0003(14)
O1 0.065(4) 0.137(7) 0.084(5) -0.017(4) 0.024(4) -0.003(3)
O2 0.074(4) 0.077(4) 0.077(5) -0.011(3) 0.020(3) -0.004(3)
O3 0.036(3) 0.157(9) 0.132(8) -0.012(6) -0.002(4) -0.005(3)
O4 0.099(5) 0.090(5) 0.092(5) -0.023(4) -0.026(5) -0.002(4)
O5 0.052(3) 0.085(4) 0.084(4) 0.018(3) 0.009(3) -0.001(2)
O6 0.065(4) 0.127(6) 0.091(5) 0.031(4) 0.003(4) 0.009(3)
O7 0.066(4) 0.107(5) 0.101(6) -0.014(4) 0.024(4) 0.014(3)
O8 0.063(4) 0.100(5) 0.090(5) 0.015(4) 0.000(3) 0.010(3)
O9 0.043(3) 0.076(4) 0.112(6) 0.006(4) 0.003(3) -0.002(2)
O10 0.112(6) 0.136(7) 0.090(5) 0.029(5) -0.035(5) 0.011(5)
O11 0.050(3) 0.083(4) 0.159(8) -0.017(5) 0.012(4) 0.001(3)
O12 0.072(4) 0.129(6) 0.087(5) 0.004(5) -0.009(4) -0.020(4)
O13 0.164(11) 0.057(4) 0.142(10) -0.001(4) 0.001(7) -0.010(4)
O14 0.095(5) 0.050(3) 0.118(6) -0.001(3) 0.014(5) 0.003(3)
O15 0.091(4) 0.056(3) 0.098(5) 0.008(3) -0.034(4) -0.002(3)
O16 0.107(5) 0.055(3) 0.128(6) -0.011(4) -0.028(5) -0.006(3)
O17 0.094(5) 0.056(3) 0.103(5) -0.004(3) -0.035(4) 0.009(3)
O18 0.080(4) 0.059(3) 0.094(5) 0.010(3) 0.018(4) -0.006(3)
O19 0.112(6) 0.058(4) 0.101(6) -0.014(4) 0.014(4) 0.011(3)
O20 0.106(5) 0.067(4) 0.089(5) 0.026(4) 0.005(4) -0.021(3)
O21 0.049(3) 0.081(4) 0.083(4) -0.003(3) 0.003(3) 0.001(2)
O22 0.060(4) 0.084(4) 0.121(6) 0.005(4) 0.006(4) -0.020(3)
O23 0.120(8) 0.046(4) 0.089(6) 0.000 -0.020(6) 0.000
O24 0.086(6) 0.063(5) 0.095(7) 0.000 0.020(5) 0.000
O25 0.087(5) 0.044(4) 0.071(5) 0.000 -0.007(4) 0.000
O26 0.086(6) 0.053(4) 0.081(6) 0.000 0.011(5) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 '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
_geom_angle_publ_flag
O1 Si1 O15 109.8(5) . . ?
O1 Si1 O21 107.5(5) . 6_655 ?
O16 Si1 O1 111.7(5) . . ?
O16 Si1 O15 109.3(5) . . ?
O16 Si1 O21 110.5(4) . 6_655 ?
O21 Si1 O15 108.0(4) 6_655 . ?
O1 Si2 O2 106.9(4) . . ?
O1 Si2 O6 110.6(6) . . ?
O1 Si2 O13 112.6(6) . . ?
O6 Si2 O2 107.1(5) . . ?
O13 Si2 O2 108.8(6) . . ?
O13 Si2 O6 110.6(6) . . ?
O3 Si3 O2 109.7(6) . . ?
O3 Si3 O19 108.0(5) . 2 ?
O19 Si3 O2 109.7(5) 2 . ?
O20 Si3 O2 107.4(5) 2 . ?
O20 Si3 O3 111.4(5) 2 . ?
O20 Si3 O19 110.7(5) 2 2 ?
O3 Si4 O4 109.5(6) . . ?
O3 Si4 O16 108.0(5) . 2 ?
O3 Si4 O17 111.5(5) . 2 ?
O4 Si4 O16 110.0(5) . 2 ?
O4 Si4 O17 108.0(5) . 2 ?
O17 Si4 O16 109.8(4) 2 2 ?
O4 Si5 O5 107.6(5) . . ?
O4 Si5 O14 110.3(5) . . ?
O4 Si5 O21 109.8(5) . . ?
O5 Si5 O14 111.0(4) . . ?
O5 Si5 O21 106.2(4) . . ?
O14 Si5 O21 111.8(4) . . ?
O5 Si6 O18 106.7(4) . . ?
O5 Si6 O19 109.0(4) . . ?
O6 Si6 O5 109.6(5) . . ?
O6 Si6 O18 109.7(5) . . ?
O6 Si6 O19 112.1(5) . . ?
O19 Si6 O18 109.5(5) . . ?
O7 Si7 O23 112.3(6) . . ?
O17 Si7 O7 112.2(5) . . ?
O17 Si7 O22 111.0(5) . 6_655 ?
O17 Si7 O23 106.3(5) . . ?
O22 Si7 O7 105.5(5) 6_655 . ?
O22 Si7 O23 109.6(5) 6_655 . ?
O8 Si8 O7 106.5(5) . . ?
O8 Si8 O12 110.6(5) . . ?
O12 Si8 O7 112.5(6) . . ?
O13 Si8 O7 110.7(6) . . ?
O13 Si8 O8 108.2(7) . . ?
O13 Si8 O12 108.3(6) . . ?
O8 Si9 O9 111.3(4) . . ?
O8 Si9 O25 110.6(5) . . ?
O9 Si9 O25 109.8(5) . . ?
O18 Si9 O8 109.4(5) 2 . ?
O18 Si9 O9 109.8(4) 2 . ?
O18 Si9 O25 105.9(5) 2 . ?
O9 Si10 O10 109.7(5) . . ?
O9 Si10 O26 110.9(5) . . ?
O15 Si10 O9 109.8(4) 2 . ?
O15 Si10 O10 111.4(5) 2 . ?
O15 Si10 O26 107.1(4) 2 . ?
O26 Si10 O10 107.9(5) . . ?
O10 Si11 O11 109.9(5) . . ?
O10 Si11 O14 109.0(6) . . ?
O10 Si11 O22 109.4(5) . . ?
O14 Si11 O11 109.7(5) . . ?
O14 Si11 O22 111.7(4) . . ?
O22 Si11 O11 107.1(5) . . ?
O11 Si12 O20 108.6(5) . . ?
O11 Si12 O24 108.2(5) . . ?
O12 Si12 O11 109.6(5) . . ?
O12 Si12 O20 111.2(5) . . ?
O12 Si12 O24 112.7(6) . . ?
O24 Si12 O20 106.4(6) . . ?
Si2 O1 Si1 151.3(6) . . ?
Si3 O2 Si2 151.2(5) . . ?
Si3 O3 Si4 172.4(7) . . ?
Si5 O4 Si4 154.7(6) . . ?
Si5 O5 Si6 147.4(5) . . ?
Si6 O6 Si2 158.7(7) . . ?
Si7 O7 Si8 156.2(7) . . ?
Si8 O8 Si9 152.7(5) . . ?
Si10 O9 Si9 154.8(5) . . ?
Si11 O10 Si10 161.8(8) . . ?
Si12 O11 Si11 150.8(7) . . ?
Si8 O12 Si12 166.2(6) . . ?
Si8 O13 Si2 174.3(11) . . ?
Si11 O14 Si5 166.2(7) . . ?
Si10 O15 Si1 148.4(5) 2_554 . ?
Si1 O16 Si4 165.8(7) . 2_554 ?
Si7 O17 Si4 147.2(5) . 2_554 ?
Si9 O18 Si6 144.5(5) 2_554 . ?
Si3 O19 Si6 161.1(6) 2_554 . ?
Si3 O20 Si12 146.1(6) 2_554 . ?
Si1 O21 Si5 146.6(6) 6 . ?
Si7 O22 Si11 149.1(7) 6 . ?
Si7 O23 Si7 152.7(8) . 8 ?
Si12 O24 Si12 148.8(9) . 8 ?
Si9 O25 Si9 149.7(7) 8 . ?
Si10 O26 Si10 144.6(7) 8 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O1 1.589(8) . ?
Si1 O15 1.597(7) . ?
Si1 O16 1.560(8) . ?
Si1 O21 1.590(7) 6_655 ?
Si2 O1 1.577(8) . ?
Si2 O2 1.601(9) . ?
Si2 O6 1.600(8) . ?
Si2 O13 1.595(8) . ?
Si3 O2 1.601(9) . ?
Si3 O3 1.574(7) . ?
Si3 O19 1.580(8) 2 ?
Si3 O20 1.562(7) 2 ?
Si4 O3 1.582(7) . ?
Si4 O4 1.615(9) . ?
Si4 O16 1.625(7) 2 ?
Si4 O17 1.620(7) 2 ?
Si5 O4 1.558(8) . ?
Si5 O5 1.583(7) . ?
Si5 O14 1.592(6) . ?
Si5 O21 1.596(7) . ?
Si6 O5 1.599(7) . ?
Si6 O6 1.567(9) . ?
Si6 O18 1.630(7) . ?
Si6 O19 1.605(9) . ?
Si7 O7 1.573(8) . ?
Si7 O17 1.558(8) . ?
Si7 O22 1.570(7) 6_655 ?
Si7 O23 1.597(4) . ?
Si8 O7 1.593(7) . ?
Si8 O8 1.568(9) . ?
Si8 O12 1.571(8) . ?
Si8 O13 1.555(8) . ?
Si9 O8 1.585(9) . ?
Si9 O9 1.590(6) . ?
Si9 O18 1.577(8) 2 ?
Si9 O25 1.595(4) . ?
Si10 O9 1.589(6) . ?
Si10 O10 1.615(9) . ?
Si10 O15 1.573(7) 2 ?
Si10 O26 1.611(4) . ?
Si11 O10 1.548(9) . ?
Si11 O11 1.604(9) . ?
Si11 O14 1.572(6) . ?
Si11 O22 1.602(7) . ?
Si12 O11 1.584(7) . ?
Si12 O12 1.581(8) . ?
Si12 O20 1.635(8) . ?
Si12 O24 1.590(5) . ?