#------------------------------------------------------------------------------
#$Date: 2021-05-15 07:49:25 +0300 (Sat, 15 May 2021) $
#$Revision: 265245 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/38/2243829.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_2243829
loop_
_publ_author_name
'Bi, David Wenhua'
'Baral, Priya Ranjan'
'Magrez, Arnaud'
_publ_section_title
;
Ba~5~(IO~6~)~2~: crystal structure evolution from room temperature to 80K
;
_journal_issue 6
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first 634
_journal_page_last 637
_journal_paper_doi 10.1107/S2056989021004990
_journal_volume 77
_journal_year 2021
_chemical_formula_moiety 'Ba5 I2 O12'
_chemical_formula_sum 'Ba5 I2 O12'
_chemical_formula_weight 1132.50
_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_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 19.7361(3)
_cell_length_b 5.87790(10)
_cell_length_c 10.57490(10)
_cell_measurement_reflns_used 13815
_cell_measurement_temperature 80(2)
_cell_measurement_theta_max 36.2220
_cell_measurement_theta_min 1.9240
_cell_volume 1226.76(3)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/3 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 80.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type 'XtaLAB Synergy-I with HyPix3000'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0330
_diffrn_reflns_av_unetI/netI 0.0191
_diffrn_reflns_limit_h_max 30
_diffrn_reflns_limit_h_min -27
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -8
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 16187
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 33.141
_diffrn_reflns_theta_min 2.064
_exptl_absorpt_coefficient_mu 20.901
_exptl_absorpt_correction_T_max 0.750
_exptl_absorpt_correction_T_min 0.150
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour brown
_exptl_crystal_density_diffrn 6.132
_exptl_crystal_description prism
_exptl_crystal_F_000 1928
_exptl_crystal_size_max 0.22
_exptl_crystal_size_mid 0.12
_exptl_crystal_size_min 0.08
_refine_diff_density_max 1.900
_refine_diff_density_min -1.597
_refine_ls_extinction_coef 0.00060(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018/3 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref 1.247
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 104
_refine_ls_number_reflns 2529
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.247
_refine_ls_R_factor_all 0.0232
_refine_ls_R_factor_gt 0.0220
_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^)+(0.0092P)^2^+7.6239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0426
_refine_ls_wR_factor_ref 0.0430
_reflns_number_gt 2462
_reflns_number_total 2529
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ru2075sup1.cif
_cod_data_source_block 80K
_cod_database_code 2243829
_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.
;
_shelx_estimated_absorpt_t_min 0.091
_shelx_estimated_absorpt_t_max 0.286
_shelx_hkl_file
;
2 0 0 19.3723 3.29033 12
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13 0 0 6.70365 5.78653 18
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14 0 0 6723.60 147.568 18
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21 0 0 41.9484 17.6684 14
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21 0 0 8.69457 9.26446 18
22 0 0 1567.73 102.272 14
22 0 0 1577.52 98.1445 9
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23 0 0 787.023 77.8824 14
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23 0 1 275.903 44.5458 14
23 0 -1 290.671 45.2379 14
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16 -8 5 3746.21 201.547 11
-16 -8 5 4137.96 182.113 3
0 8 -6 12048.6 302.363 6
0 8 -6 11991.5 316.375 5
1 8 -6 86.0104 28.6171 6
-1 8 -6 97.9924 29.4213 6
1 8 -6 103.577 30.5377 5
-1 8 -6 134.873 36.4162 5
-2 8 -6 678.863 77.6272 5
2 8 -6 753.755 78.4889 5
2 8 -6 702.218 73.3038 6
-2 8 -6 697.508 73.3955 6
3 -8 6 9.19300 13.4131 11
3 8 -6 12.9600 13.8095 6
-3 8 -6 25.1811 16.4309 6
-3 8 -6 14.5203 17.8656 5
4 -8 6 2799.96 152.288 11
-4 8 -6 3012.14 164.563 5
4 8 -6 3039.57 152.965 6
-4 8 -6 2953.98 147.493 6
5 -8 6 833.769 85.2846 11
5 8 -6 1166.96 97.0095 6
-5 8 -6 948.992 83.7458 6
-5 8 -6 941.128 93.1493 5
6 -8 6 835.924 86.3326 11
-6 8 -6 750.902 84.6804 5
6 8 -6 747.277 76.8473 6
-6 8 -6 775.453 75.3036 6
7 -8 6 5.06260 9.34344 11
7 8 -6 4.27903 12.4867 6
-7 8 -6 4.00473 10.4525 6
-7 8 -6 15.9673 15.5315 5
8 -8 6 255.984 50.5610 11
8 8 -6 226.135 42.7697 6
-8 8 -6 209.447 39.9477 6
-8 8 -6 241.225 51.5928 5
9 -8 6 64.3179 25.2197 11
9 8 -6 72.2874 26.0281 6
-9 8 -6 33.9173 23.3285 5
10 -8 6 71.5936 28.7481 11
10 8 -6 29.6197 17.4622 6
-10 8 -6 52.5002 29.4837 5
-11 8 -6 1907.70 144.386 5
11 -8 6 1812.16 135.467 11
-12 8 -6 161.802 43.7348 5
12 -8 6 140.291 39.6386 11
-13 8 -6 1068.58 111.409 5
13 -8 6 985.032 102.826 11
-14 8 -6 407.338 70.1809 5
14 -8 6 367.505 65.5369 11
-14 -8 6 432.816 59.4223 3
-15 -8 6 140.884 36.0760 3
0 8 -7 22.6634 16.7308 5
0 8 -7 8.98522 13.1100 6
1 8 -7 4.45592 11.6301 5
-1 8 -7 18.4266 14.7258 5
1 8 -7 9.02374 15.5784 6
-1 8 -7 40.1438 20.1643 6
2 -8 7 617.521 71.6653 11
2 8 -7 690.787 75.0461 5
2 8 -7 754.933 78.7082 6
-2 8 -7 632.834 71.6691 6
-2 8 -7 643.001 74.2622 5
3 -8 7 287.294 49.9329 11
-3 8 -7 283.112 50.4871 5
3 8 -7 325.511 52.4402 6
-3 8 -7 302.358 49.5246 6
4 -8 7 351.252 55.8119 11
-4 8 -7 274.955 50.8583 5
4 8 -7 266.445 47.8790 6
-4 8 -7 355.000 52.9998 6
5 -8 7 14.7791 14.3757 11
-5 8 -7 5.02238 13.1086 5
5 8 -7 13.5086 14.3940 6
-5 8 -7 29.9107 20.1056 6
6 -8 7 1523.84 116.685 11
6 8 -7 1475.49 109.024 6
-6 8 -7 1673.73 112.487 6
-6 8 -7 1479.62 117.857 5
7 -8 7 172.941 42.1593 11
-7 8 -7 163.153 40.6336 5
7 8 -7 174.100 39.5123 6
-7 8 -7 145.412 35.5537 6
8 -8 7 1908.96 134.970 11
-8 8 -7 2017.58 141.708 5
8 8 -7 1912.78 123.405 6
-8 8 -7 1927.71 119.074 6
9 -8 7 43.9605 23.7841 11
-9 8 -7 27.8511 19.2326 5
9 8 -7 4.39780 12.8333 6
10 -8 7 282.552 54.6925 11
-10 8 -7 314.788 58.3362 5
11 -8 7 1427.13 121.888 11
-11 8 -7 1619.18 131.751 5
12 -8 7 6225.21 258.747 11
-12 8 -7 6549.82 266.755 5
13 -8 7 403.988 68.9216 11
-13 8 -7 379.798 66.0104 5
0 8 -8 5707.84 205.956 16
0 8 -8 5970.90 223.848 6
-1 8 -8 4156.60 177.842 16
1 8 -8 4188.63 188.470 6
-1 8 -8 4047.15 183.305 6
2 8 -8 380.758 57.2192 6
-2 8 -8 385.799 57.1768 6
-2 8 -8 315.229 50.7181 16
2 -8 8 333.242 54.0961 11
3 8 -8 362.017 55.5601 6
-3 8 -8 331.775 52.3825 6
3 -8 8 321.874 53.1980 11
4 8 -8 79.8575 30.0324 6
-4 8 -8 143.684 35.1583 6
4 -8 8 127.552 34.4772 11
5 8 -8 2747.45 151.846 6
-5 8 -8 2694.52 147.112 6
5 -8 8 2632.22 155.685 11
6 8 -8 1725.09 121.691 6
-6 8 -8 1827.66 120.505 6
6 -8 8 1874.68 132.089 11
7 8 -8 704.916 77.5056 6
-7 8 -8 744.669 76.6110 6
7 -8 8 758.049 86.4544 11
8 8 -8 1227.80 101.870 6
-8 8 -8 938.029 84.9133 6
8 -8 8 1094.93 103.780 11
9 8 -8 18.3401 15.8310 6
9 -8 8-5.60759 12.6752 11
10 -8 8 103.802 34.4873 11
0 8 -9 9.78769 18.0640 6
0 8 -9 8.84020 12.8984 16
-1 8 -9 257.450 49.1034 6
1 8 -9 270.797 50.5936 6
-1 8 -9 229.300 43.9082 16
2 8 -9 824.476 86.9190 6
-2 8 -9 799.646 84.8092 6
-2 8 -9 886.094 85.5766 16
2 -8 9 884.424 86.8499 11
3 8 -9 632.295 75.1790 6
-3 8 -9 700.213 77.3921 6
-3 8 -9 784.501 80.8460 16
3 -8 9 800.660 83.7724 11
4 8 -9 1124.95 100.374 6
-4 8 -9 981.473 91.5438 6
-4 8 -9 1153.46 99.3067 16
4 -8 9 1076.51 97.9704 11
5 8 -9 54.2813 25.7594 6
-5 8 -9 69.9443 26.5250 6
5 -8 9 25.4587 17.5805 11
6 8 -9 2183.39 139.424 6
-6 8 -9 2291.78 137.345 6
6 -8 9 2151.30 142.469 11
7 8 -9 147.396 38.4711 6
-7 8 -9 77.3618 27.2148 6
7 -8 9 178.371 42.9070 11
8 8 -9 1502.13 115.644 6
0 8 -10 1028.20 92.6328 16
-1 8 -10 856.049 86.1545 16
2 -8 10 98.9432 32.5359 11
-2 8 -10 62.4538 31.3475 16
3 -8 10 2044.20 133.205 11
0 9 0 77.2569 25.8513 5
0 9 0 20.5465 17.7355 1
1 9 0-4.47031 10.1045 5
-1 9 0 9.22342 14.7420 5
-1 9 0-5.17934 17.8830 1
1 9 0 25.4555 17.5783 1
2 9 0 349.682 57.2759 1
-2 9 0 439.738 65.8832 1
-2 9 0 369.155 56.5520 5
-3 9 0 14.2187 13.8306 5
-3 9 0 21.2591 19.6177 1
-4 9 0 178.754 41.8214 5
-4 9 0 243.542 49.9418 1
-5 9 0 9.85331 18.1851 5
-6 9 0 1765.26 133.703 1
-6 9 0 1936.13 133.558 5
-7 9 0 5.14522 13.4293 5
-7 9 0 17.2917 19.9014 1
-8 9 0 68.3647 27.4515 5
-8 9 0 64.9018 28.8102 1
-9 9 0 5.37252 12.1439 5
-9 9 0 6.03769 15.7586 1
-10 9 0 5065.88 237.424 1
-10 9 0 5097.72 225.333 5
-11 9 0 22.5355 19.4524 5
-11 9 0 6.34074 18.5030 1
-12 9 0 196.316 47.6567 5
0 9 1 114.634 32.5487 5
0 9 -1 79.3027 27.8976 5
0 9 -1 114.469 34.6233 1
0 9 1 136.442 39.0153 1
1 9 -1 59.8082 24.0157 5
-1 9 1 13.4306 16.5249 5
-1 9 -1 23.6920 18.5511 5
-1 9 -1 57.7377 25.6300 1
-1 9 1 15.2806 16.2822 1
1 9 -1 72.1697 26.9094 1
1 9 1 25.0503 18.4929 1
-2 9 1 235.989 44.7139 5
-2 9 -1 173.024 39.6690 5
-2 9 -1 212.405 47.5084 1
-2 9 1 205.985 45.0817 1
2 9 -1 159.036 40.1702 1
2 9 1 184.588 42.6928 1
-3 9 1 4.60270 12.0132 5
-3 9 -1 9.77063 14.2559 5
-3 9 -1 21.5643 19.8993 1
-4 9 -1 1183.71 108.931 1
-4 9 1 1215.08 108.606 1
-4 9 1 1252.82 104.068 5
-4 9 -1 1075.98 99.6559 5
-5 9 -1 9456.89 309.577 1
-5 9 1 9609.48 306.427 1
-5 9 -1 9696.19 298.268 5
-5 9 1 9127.07 281.704 5
-6 9 -1 1557.56 126.820 1
-6 9 1 1544.41 123.443 1
-6 9 1 1517.68 116.708 5
-6 9 -1 1593.42 122.885 5
-7 9 1 104.128 32.3547 5
-7 9 -1 79.8276 30.2731 5
-7 9 -1 99.5083 34.1620 1
-7 9 1 90.4764 33.8176 1
-8 9 1 35.3766 20.8562 5
-8 9 -1 16.3324 15.8867 5
-8 9 -1 5.98798 15.6289 1
-8 9 1 11.5616 19.9597 1
-9 9 -1 637.692 85.0618 1
-9 9 1 704.176 88.3868 1
-9 9 -1 669.149 83.2904 5
-9 9 1 634.340 77.9089 5
-10 9 -1 5264.02 243.459 1
-10 9 1 5350.71 241.046 1
-10 9 1 5428.24 228.180 5
-10 9 -1 5362.98 235.213 5
-11 9 1 59.1077 28.0498 5
-11 9 -1 35.2068 25.3974 5
-11 9 -1 51.4876 29.0952 1
-11 9 1 24.8368 24.3094 1
-12 9 1 104.330 35.1057 5
-12 9 -1 114.352 36.8400 5
-12 9 -1 105.388 38.4418 1
0 9 2 21.2003 15.6508 5
0 9 -2-4.76414 8.79260 5
0 9 -2 15.7096 18.0805 1
0 9 2-4.96757 9.16803 1
1 9 -2 79.7168 28.7032 5
-1 9 2 81.8118 27.5287 5
-1 9 -2 43.5429 24.4534 5
-1 9 -2 63.4015 30.0547 1
-1 9 2 70.0762 28.4733 1
1 9 -2 67.4281 27.9087 1
1 9 2 54.1877 24.8984 1
2 9 -2 1826.91 131.115 1
2 9 2 1652.86 121.780 1
-2 9 -2 1921.80 135.626 1
-2 9 2 1779.32 127.745 1
-2 9 2 1722.40 116.778 5
-2 9 -2 1670.28 122.315 5
-3 9 -2 255.365 49.7650 5
-3 9 2 266.206 50.8799 1
-3 9 -2 319.787 57.4643 1
-3 9 2 336.395 52.6250 5
-4 9 -2 1058.72 103.032 1
-4 9 2 1019.40 97.8904 1
-4 9 -2 1023.73 98.1744 5
-4 9 2 1009.65 92.7779 5
-5 9 -2 1419.44 121.233 1
-5 9 2 1569.71 122.829 1
-5 9 -2 1564.78 122.364 5
-5 9 2 1643.65 117.668 5
-6 9 -2 540.825 76.2018 1
-6 9 2 589.556 76.6757 1
-6 9 2 586.122 71.5719 5
-6 9 -2 481.997 69.5405 5
-7 9 -2 411.866 67.3785 1
-7 9 2 402.753 65.1989 1
-7 9 2 402.819 59.9616 5
-7 9 -2 416.482 65.9341 5
-8 9 -2 61.7529 28.3745 5
-8 9 -2 84.0890 33.2556 1
-8 9 2 129.500 38.1806 1
-9 9 -2 40.2743 22.5252 5
-9 9 -2 18.4630 21.2494 1
-9 9 2-5.76461 19.9038 1
-10 9 -2 135.858 41.5121 5
-10 9 -2 132.144 44.2227 1
-10 9 2 129.607 39.9489 1
-11 9 -2 242.927 54.3353 5
-11 9 -2 309.131 62.3304 1
-11 9 2 337.528 61.4334 1
0 9 -3 21392.1 451.048 1
0 9 3 20910.0 429.413 1
0 9 -3 21116.3 431.310 5
1 9 -3 128.672 36.7936 5
-1 9 -3 157.543 40.6347 5
-1 9 -3 248.372 52.0666 1
-1 9 3 195.865 44.7313 1
1 9 -3 217.944 48.8331 1
1 9 3 159.156 40.7899 1
-2 9 -3 80.0810 29.2107 5
-2 9 -3 106.851 34.8607 1
-2 9 3 88.9982 30.9450 1
2 9 3 57.6779 28.7446 1
-3 9 -3 15.3283 26.6717 5
-3 9 -3 32.4553 25.4521 1
-3 9 3 15.0174 23.5539 1
-4 9 -3 1012.74 101.072 1
-4 9 3 796.565 87.3402 1
-4 9 -3 841.225 89.6865 5
-5 9 -3 85.7035 31.2616 5
-5 9 -3 67.3475 29.2967 1
-5 9 3 92.9588 31.6116 1
-6 9 -3 10.9708 16.0070 5
-6 9 -3 17.1780 18.3040 1
-6 9 3-5.27271 19.4624 1
-7 9 -3 185.311 45.7655 5
-7 9 -3 181.392 46.4489 1
-7 9 3 134.211 39.0073 1
-8 9 -3 11.5177 16.8049 5
-8 9 -3 5.97694 17.4414 1
-8 9 3 27.3825 21.4409 1
-9 9 -3 64.9664 29.8511 5
-9 9 -3 24.4131 21.0732 1
-9 9 3 61.5014 27.3007 1
-10 9 -3 835.424 98.3096 1
-10 9 3 953.626 99.9806 1
-10 9 -3 1122.39 111.128 5
-11 9 -3 891.364 102.102 1
-11 9 3 845.130 95.6096 1
11 -9 3 856.493 86.8739 11
0 9 -4-4.90177 12.7938 5
0 9 -4 10.3637 15.1212 1
0 9 4-4.73813 10.7099 1
1 9 -4-4.81137 14.0401 5
-1 9 -4 19.9504 19.5268 5
1 9 -4 10.2899 17.7644 1
1 9 4 4.70865 6.14490 1
-1 9 -4 10.4659 13.6582 1
-1 9 4 4.78009 13.9489 1
-2 9 -4 693.092 82.2775 1
-2 9 4 743.363 81.6493 1
-2 9 -4 594.518 74.7306 5
-3 9 -4 5.18817 13.5413 5
-3 9 -4 48.1499 27.0406 1
-3 9 4 4.87419 16.8294 1
-4 9 -4 293.383 54.9205 1
-4 9 4 350.617 56.9166 1
-4 9 -4 329.501 57.1923 5
-5 9 -4 70.7360 29.2779 5
-5 9 -4 55.3268 27.0158 1
-5 9 4 80.3119 29.2949 1
-6 9 -4 1812.39 136.237 1
-6 9 4 1788.47 128.619 1
-6 9 -4 1544.75 125.211 5
-7 9 -4 97.1124 34.1628 5
-7 9 4 197.653 43.9907 1
-7 9 -4 115.150 37.5685 1
-8 9 -4 1319.59 118.571 1
-8 9 4 1235.35 110.056 1
-8 9 -4 1189.05 113.122 5
-9 9 -4 138.307 40.0149 5
9 -9 4 167.054 41.7821 11
-9 9 -4 83.7052 34.8945 1
-9 9 4 140.255 39.8233 1
10 -9 4 138.327 37.2255 11
-10 9 4 214.571 48.6971 1
-10 9 -4 188.954 48.3853 1
0 9 -5 481.590 66.6471 5
1 9 -5 1422.18 111.638 5
-1 9 -5 1383.42 112.920 5
-2 9 -5 71.4150 27.4476 5
-3 9 -5 46.9083 24.5243 5
-4 9 -5 1098.66 105.555 5
-5 9 -5 3672.11 191.370 5
-5 9 -5 3594.48 165.360 6
-6 9 -5 857.962 94.2863 5
6 9 -5 814.077 81.1440 6
-6 9 -5 855.920 80.6815 6
-7 9 -5 97.6377 35.1558 5
7 9 -5 95.1933 29.8800 6
-7 9 -5 74.7789 25.4294 6
8 9 -5 558.525 66.5773 6
-8 9 -5 635.778 83.4527 5
8 -9 5 557.251 72.5667 11
9 9 -5 21.3803 17.6466 6
0 9 -6 22.7188 15.6885 6
0 9 -6 4.87601 12.7266 5
1 9 -6 695.887 77.9388 5
-1 9 -6 636.438 77.3229 5
1 9 -6 638.021 72.1079 6
-1 9 -6 660.490 73.2642 6
2 9 -6 924.416 88.1456 6
-2 9 -6 903.012 86.5653 6
-2 9 -6 1086.09 99.5691 5
3 9 -6 1848.34 123.039 6
-3 9 -6 1564.00 112.757 6
-3 9 -6 1878.08 133.339 5
4 9 -6 854.888 84.1033 6
-4 9 -6 825.828 81.5044 6
-4 9 -6 870.760 92.4447 5
5 9 -6 13.5130 16.6263 6
-5 9 -6 4.36418 11.3907 6
-5 9 -6-5.43851 17.3850 5
-6 9 -6 1772.71 117.381 6
0 9 -7 185.936 41.7372 5
0 0 0 0.00 0.00 0
TITL Ba5(IO6)2_80K in Pnma
REM Pnma (#62, found as Pmcn in cab setting)
CELL 0.71073 19.736125 5.877949 10.574904 90.0000 90.0000 90.0000
ZERR 4.00 0.000275 0.000095 0.000149 0.0000 0.0000 0.0000
LATT 1
SYMM -x+1/2,-y, z+1/2
SYMM -x, y+1/2,-z
SYMM x+1/2,-y+1/2,-z+1/2
SFAC O I Ba
UNIT 48.00 8.00 20.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 24569
_shelx_res_file
;
TITL Ba5(IO6)2@80k.res in Pnma
ba5(io6)2_80k.res
created by SHELXL-2018/3 at 17:01:08 on 07-Apr-2021
CELL 0.71073 19.7361 5.8779 10.5749 90 90 90
ZERR 4 0.0003 0.0001 0.0001 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,-Z
SYMM 0.5+X,0.5-Y,0.5-Z
SFAC Ba I O
UNIT 20 8 48
L.S. 60
PLAN 5
SIZE 0.22 0.12 0.08
TEMP -193
CONF
LIST 4
fmap 2 53
acta
MORE -1
SHEL 999 0.65
OMIT 13 1 1
OMIT 16 2 3
OMIT 0 2 0
OMIT 0 1 3
OMIT 16 0 3
REM
REM
REM
WGHT 0.009200 7.623899
EXTI 0.000604
FVAR 0.34396
BA1 1 0.048003 0.250000 0.089509 10.50000 0.00457 0.00427 =
0.00343 0.00000 0.00003 0.00000
BA2 1 0.140821 0.250000 0.383308 10.50000 0.00324 0.00415 =
0.00288 0.00000 -0.00054 0.00000
BA3 1 0.199664 0.250000 0.740147 10.50000 0.00566 0.00425 =
0.00394 0.00000 0.00160 0.00000
BA4 1 0.342670 0.250000 0.475346 10.50000 0.00339 0.00438 =
0.00288 0.00000 -0.00051 0.00000
BA5 1 0.427478 0.250000 0.089470 10.50000 0.00447 0.00409 =
0.00487 0.00000 -0.00101 0.00000
I6 2 0.013587 0.250000 0.748885 10.50000 0.00238 0.00310 =
0.00198 0.00000 0.00006 0.00000
I7 2 0.238710 0.250000 0.101660 10.50000 0.00310 0.00381 =
0.00229 0.00000 0.00011 0.00000
O8 3 0.036913 0.521336 0.333036 11.00000 0.00482 0.00553 =
0.00647 0.00245 -0.00057 0.00250
O9 3 0.188123 0.022863 0.183826 11.00000 0.01059 0.00539 =
0.00631 0.00044 0.00276 -0.00191
O10 3 0.287981 0.022840 0.018111 11.00000 0.01122 0.00534 =
0.00837 -0.00124 0.00313 0.00298
O11 3 0.435170 0.518715 0.328781 11.00000 0.00650 0.00585 =
0.00771 0.00249 0.00133 -0.00219
O12 3 0.075881 0.250000 0.612022 10.50000 0.00514 0.00773 =
0.00559 0.00000 0.00468 0.00000
O13 3 0.302499 0.250000 0.234216 10.50000 0.01043 0.01012 =
0.00329 0.00000 -0.00404 0.00000
O14 3 0.456019 0.250000 0.606994 10.50000 0.00437 0.00629 =
0.00377 0.00000 -0.00093 0.00000
O15 3 0.672646 0.250000 0.524545 10.50000 0.00649 0.01118 =
0.00657 0.00000 0.00151 0.00000
HKLF 4
REM Ba5(IO6)2@80k.res in Pnma
REM wR2 = 0.0430, GooF = S = 1.247, Restrained GooF = 1.247 for all data
REM R1 = 0.0220 for 2462 Fo > 4sig(Fo) and 0.0232 for all 2529 data
REM 104 parameters refined using 0 restraints
END
WGHT 0.0092 7.6242
REM Highest difference peak 1.900, deepest hole -1.597, 1-sigma level 0.286
Q1 1 0.1597 0.2500 0.3238 10.50000 0.05 1.90
Q2 1 0.0157 0.2500 0.1251 10.50000 0.05 1.80
Q3 1 0.2788 -0.2500 0.0478 10.50000 0.05 1.79
Q4 1 0.1911 0.2500 0.7981 10.50000 0.05 1.75
Q5 1 0.3646 0.2500 0.4237 10.50000 0.05 1.63
;
_shelx_res_checksum 34040
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba Ba1 0.04800(2) 0.250000 0.08951(3) 0.00409(6) Uani d 1 . .
Ba Ba2 0.14082(2) 0.250000 0.38331(3) 0.00342(6) Uani d 1 . .
Ba Ba3 0.19966(2) 0.250000 0.74015(3) 0.00461(6) Uani d 1 . .
Ba Ba4 0.34267(2) 0.250000 0.47535(3) 0.00355(6) Uani d 1 . .
Ba Ba5 0.42748(2) 0.250000 0.08947(3) 0.00448(6) Uani d 1 . .
I I6 0.01359(2) 0.250000 0.74889(3) 0.00249(6) Uani d 1 . .
I I7 0.23871(2) 0.250000 0.10166(3) 0.00307(6) Uani d 1 . .
O O8 0.03691(13) 0.5213(4) 0.3330(2) 0.0056(5) Uani d 1 . .
O O9 0.18812(14) 0.0229(5) 0.1838(2) 0.0074(5) Uani d 1 . .
O O10 0.28798(14) 0.0228(5) 0.0181(3) 0.0083(5) Uani d 1 . .
O O11 0.43517(13) 0.5187(5) 0.3288(3) 0.0067(5) Uani d 1 . .
O O12 0.07588(19) 0.250000 0.6120(4) 0.0062(7) Uani d 1 . .
O O13 0.3025(2) 0.250000 0.2342(4) 0.0079(7) Uani d 1 . .
O O14 0.45602(18) 0.250000 0.6070(3) 0.0048(6) Uani d 1 . .
O O15 0.67265(19) 0.250000 0.5245(4) 0.0081(7) Uani d 1 . .
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
Ba1 0.00457(12) 0.00427(12) 0.00343(11) 0.000 0.00003(9) 0.000
Ba2 0.00324(11) 0.00415(12) 0.00288(11) 0.000 -0.00054(9) 0.000
Ba3 0.00566(12) 0.00425(12) 0.00394(12) 0.000 0.00160(9) 0.000
Ba4 0.00339(11) 0.00438(12) 0.00288(11) 0.000 -0.00051(9) 0.000
Ba5 0.00447(12) 0.00409(12) 0.00487(12) 0.000 -0.00101(9) 0.000
I6 0.00238(12) 0.00310(13) 0.00198(12) 0.000 0.00006(9) 0.000
I7 0.00310(12) 0.00381(13) 0.00229(12) 0.000 0.00011(10) 0.000
O8 0.0048(10) 0.0055(12) 0.0065(11) 0.0025(9) -0.0006(9) 0.0025(9)
O9 0.0106(12) 0.0054(12) 0.0063(11) -0.0019(10) 0.0028(9) 0.0004(9)
O10 0.0112(12) 0.0053(12) 0.0084(11) 0.0030(10) 0.0031(10) -0.0012(9)
O11 0.0065(11) 0.0059(11) 0.0077(11) -0.0022(9) 0.0013(9) 0.0025(9)
O12 0.0051(15) 0.0077(17) 0.0056(15) 0.000 0.0047(13) 0.000
O13 0.0104(17) 0.0101(17) 0.0033(15) 0.000 -0.0040(13) 0.000
O14 0.0044(14) 0.0063(16) 0.0038(15) 0.000 -0.0009(12) 0.000
O15 0.0065(15) 0.0112(18) 0.0066(16) 0.000 0.0015(13) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
O8 Ba1 O8 7_565 . 63.36(10) ?
O8 Ba1 O9 7_565 7_565 90.97(7) ?
O8 Ba1 O9 . 7_565 65.33(7) ?
O8 Ba1 O9 7_565 . 65.33(7) ?
O8 Ba1 O9 . . 90.97(7) ?
O8 Ba1 O11 7_565 8_655 122.21(7) ?
O8 Ba1 O11 . 8_655 174.14(7) ?
O8 Ba1 O11 7_565 2_564 174.14(7) ?
O8 Ba1 O11 . 2_564 122.21(7) ?
O9 Ba1 O9 7_565 . 48.85(10) ?
O11 Ba1 O8 4_455 7_565 53.02(7) ?
O11 Ba1 O8 6_556 7_565 88.73(7) ?
O11 Ba1 O8 4_455 . 88.73(7) ?
O11 Ba1 O8 6_556 . 53.02(7) ?
O11 Ba1 O9 4_455 7_565 143.22(7) ?
O11 Ba1 O9 4_455 . 110.17(7) ?
O11 Ba1 O9 8_655 . 90.10(7) ?
O11 Ba1 O9 6_556 7_565 110.17(7) ?
O11 Ba1 O9 6_556 . 143.22(7) ?
O11 Ba1 O9 8_655 7_565 111.43(7) ?
O11 Ba1 O9 2_564 . 111.43(7) ?
O11 Ba1 O9 2_564 7_565 90.10(7) ?
O11 Ba1 O11 8_655 2_564 52.17(10) ?
O11 Ba1 O11 4_455 6_556 66.95(10) ?
O11 Ba1 O11 4_455 2_564 126.52(4) ?
O11 Ba1 O11 4_455 8_655 96.32(7) ?
O11 Ba1 O11 6_556 8_655 126.52(4) ?
O11 Ba1 O11 6_556 2_564 96.32(7) ?
O11 Ba1 O14 6_556 2_564 53.83(9) ?
O11 Ba1 O14 4_455 2_564 120.69(9) ?
O11 Ba1 O14 4_455 2_554 53.83(9) ?
O11 Ba1 O14 6_556 2_554 120.69(9) ?
O14 Ba1 O8 6_556 . 126.24(7) ?
O14 Ba1 O8 2_554 . 117.95(9) ?
O14 Ba1 O8 2_564 . 54.61(9) ?
O14 Ba1 O8 2_564 7_565 117.95(9) ?
O14 Ba1 O8 2_554 7_565 54.61(9) ?
O14 Ba1 O8 6_556 7_565 126.24(7) ?
O14 Ba1 O9 6_556 . 142.76(7) ?
O14 Ba1 O9 2_564 7_565 65.87(9) ?
O14 Ba1 O9 6_556 7_565 142.76(7) ?
O14 Ba1 O9 2_564 . 114.60(9) ?
O14 Ba1 O9 2_554 . 65.87(9) ?
O14 Ba1 O9 2_554 7_565 114.60(9) ?
O14 Ba1 O11 6_556 6_556 73.48(8) ?
O14 Ba1 O11 6_556 4_455 73.48(8) ?
O14 Ba1 O11 2_554 2_564 119.83(9) ?
O14 Ba1 O11 6_556 8_655 53.07(8) ?
O14 Ba1 O11 2_564 2_564 67.68(9) ?
O14 Ba1 O11 2_564 8_655 119.83(9) ?
O14 Ba1 O11 6_556 2_564 53.07(8) ?
O14 Ba1 O11 2_554 8_655 67.68(9) ?
O14 Ba1 O14 6_556 2_564 91.69(7) ?
O14 Ba1 O14 6_556 2_554 91.69(7) ?
O14 Ba1 O14 2_564 2_554 172.17(14) ?
O15 Ba1 O8 6_556 7_565 115.98(8) ?
O15 Ba1 O8 6_556 . 115.98(8) ?
O15 Ba1 O9 6_556 7_565 50.72(8) ?
O15 Ba1 O9 6_556 . 50.72(8) ?
O15 Ba1 O11 6_556 2_564 60.73(8) ?
O15 Ba1 O11 6_556 4_455 146.21(5) ?
O15 Ba1 O11 6_556 6_556 146.21(5) ?
O15 Ba1 O11 6_556 8_655 60.73(8) ?
O15 Ba1 O14 6_556 6_556 105.02(11) ?
O15 Ba1 O14 6_556 2_564 92.97(7) ?
O15 Ba1 O14 6_556 2_554 92.97(7) ?
Ba1 Ba2 Ba3 . . 166.582(11) ?
Ba1 Ba2 Ba5 . 2_565 107.819(7) ?
Ba1 Ba2 Ba5 . 2 107.819(7) ?
Ba5 Ba2 Ba3 2 . 64.364(6) ?
Ba5 Ba2 Ba3 2_565 . 64.364(6) ?
Ba5 Ba2 Ba5 2_565 2 97.813(9) ?
I7 Ba2 Ba1 . . 63.494(8) ?
I7 Ba2 Ba3 . . 129.924(10) ?
I7 Ba2 Ba5 . 2_565 131.082(5) ?
I7 Ba2 Ba5 . 2 131.082(5) ?
O8 Ba2 Ba1 7_565 . 55.56(6) ?
O8 Ba2 Ba1 . . 55.56(6) ?
O8 Ba2 Ba3 . . 114.78(6) ?
O8 Ba2 Ba3 7_565 . 114.78(6) ?
O8 Ba2 Ba5 7_565 2_565 107.34(6) ?
O8 Ba2 Ba5 7_565 2 52.52(6) ?
O8 Ba2 Ba5 . 2 107.34(6) ?
O8 Ba2 Ba5 . 2_565 52.52(6) ?
O8 Ba2 I7 7_565 . 104.63(6) ?
O8 Ba2 I7 . . 104.63(6) ?
O8 Ba2 O8 7_565 . 73.95(11) ?
O8 Ba2 O9 7_565 7_565 114.42(8) ?
O8 Ba2 O9 . 7_565 79.10(8) ?
O8 Ba2 O9 7_565 . 79.10(8) ?
O8 Ba2 O9 . . 114.42(8) ?
O8 Ba2 O12 7_565 . 79.34(8) ?
O8 Ba2 O12 . . 79.34(8) ?
O9 Ba2 Ba1 7_565 . 59.74(6) ?
O9 Ba2 Ba1 . . 59.74(6) ?
O9 Ba2 Ba3 7_565 . 130.80(6) ?
O9 Ba2 Ba3 . . 130.80(6) ?
O9 Ba2 Ba5 7_565 2 160.23(6) ?
O9 Ba2 Ba5 . 2_565 160.23(6) ?
O9 Ba2 Ba5 7_565 2_565 100.72(6) ?
O9 Ba2 Ba5 . 2 100.72(6) ?
O9 Ba2 I7 7_565 . 31.28(6) ?
O9 Ba2 I7 . . 31.28(6) ?
O9 Ba2 O9 7_565 . 60.12(11) ?
O9 Ba2 O12 7_565 . 149.69(6) ?
O9 Ba2 O12 . . 149.69(6) ?
O10 Ba2 Ba1 8_666 . 139.20(6) ?
O10 Ba2 Ba1 2 . 139.20(6) ?
O10 Ba2 Ba3 2 . 46.18(6) ?
O10 Ba2 Ba3 8_666 . 46.18(6) ?
O10 Ba2 Ba5 8_666 2 110.48(6) ?
O10 Ba2 Ba5 2 2_565 110.48(6) ?
O10 Ba2 Ba5 2 2 53.66(6) ?
O10 Ba2 Ba5 8_666 2_565 53.66(6) ?
O10 Ba2 I7 8_666 . 99.68(6) ?
O10 Ba2 I7 2 . 99.68(6) ?
O10 Ba2 O8 2 7_565 99.15(9) ?
O10 Ba2 O8 2 . 155.67(8) ?
O10 Ba2 O8 8_666 . 99.15(9) ?
O10 Ba2 O8 8_666 7_565 155.67(8) ?
O10 Ba2 O9 2 7_565 124.14(9) ?
O10 Ba2 O9 8_666 7_565 86.26(9) ?
O10 Ba2 O9 2 . 86.26(9) ?
O10 Ba2 O9 8_666 . 124.14(9) ?
O10 Ba2 O10 8_666 2 77.40(12) ?
O10 Ba2 O12 8_666 . 76.43(9) ?
O10 Ba2 O12 2 . 76.43(9) ?
O12 Ba2 Ba1 . . 121.56(8) ?
O12 Ba2 Ba3 . . 45.03(8) ?
O12 Ba2 Ba5 . 2_565 49.017(7) ?
O12 Ba2 Ba5 . 2 49.017(7) ?
O12 Ba2 I7 . . 174.95(8) ?
I7 Ba3 I7 2 2_565 114.134(12) ?
O9 Ba3 I7 2 2 32.34(5) ?
O9 Ba3 I7 8_666 2 96.73(6) ?
O9 Ba3 I7 2 2_565 96.73(6) ?
O9 Ba3 I7 8_666 2_565 32.34(5) ?
O9 Ba3 O9 8_666 2 69.93(11) ?
O9 Ba3 O10 8_666 8_666 55.61(8) ?
O9 Ba3 O10 2 2 55.61(8) ?
O9 Ba3 O10 8_666 2 94.55(8) ?
O9 Ba3 O10 2 8_666 94.55(8) ?
O9 Ba3 O11 2 8_656 119.17(7) ?
O9 Ba3 O11 8_666 8_656 170.03(8) ?
O9 Ba3 O11 8_666 2_565 119.17(7) ?
O9 Ba3 O11 2 2_565 170.03(8) ?
O9 Ba3 O13 8_666 2_565 55.53(9) ?
O9 Ba3 O13 2 2_565 125.44(10) ?
O9 Ba3 O13 8_666 2 125.44(10) ?
O9 Ba3 O13 2 2 55.53(9) ?
O10 Ba3 I7 2 2_565 95.62(6) ?
O10 Ba3 I7 8_666 2 95.62(6) ?
O10 Ba3 I7 2 2 32.28(5) ?
O10 Ba3 I7 8_666 2_565 32.28(5) ?
O10 Ba3 O10 2 8_666 68.38(11) ?
O10 Ba3 O11 8_666 8_656 124.25(7) ?
O10 Ba3 O11 8_666 2_565 94.30(7) ?
O10 Ba3 O11 2 8_656 94.30(7) ?
O10 Ba3 O11 2 2_565 124.25(7) ?
O10 Ba3 O13 2 2_565 123.06(9) ?
O10 Ba3 O13 8_666 2_565 54.68(9) ?
O10 Ba3 O13 2 2 54.68(9) ?
O10 Ba3 O13 8_666 2 123.06(9) ?
O11 Ba3 I7 2_565 2 141.69(5) ?
O11 Ba3 I7 2_565 2_565 93.21(5) ?
O11 Ba3 I7 8_656 2_565 141.69(5) ?
O11 Ba3 I7 8_656 2 93.21(5) ?
O11 Ba3 O11 8_656 2_565 51.45(10) ?
O12 Ba3 I7 . 2_565 95.79(4) ?
O12 Ba3 I7 . 2 95.79(4) ?
O12 Ba3 O9 . 8_666 126.07(7) ?
O12 Ba3 O9 . 2 126.07(7) ?
O12 Ba3 O10 . 8_666 71.08(8) ?
O12 Ba3 O10 . 2 71.08(8) ?
O12 Ba3 O11 . 2_565 53.28(8) ?
O12 Ba3 O11 . 8_656 53.28(8) ?
O12 Ba3 O13 . 2 88.68(8) ?
O12 Ba3 O13 . 2_565 88.68(8) ?
O13 Ba3 I7 2_565 2 146.63(7) ?
O13 Ba3 I7 2_565 2_565 32.55(7) ?
O13 Ba3 I7 2 2 32.55(7) ?
O13 Ba3 I7 2 2_565 146.63(7) ?
O13 Ba3 O11 2 8_656 63.90(9) ?
O13 Ba3 O11 2_565 8_656 115.34(9) ?
O13 Ba3 O11 2_565 2_565 63.90(9) ?
O13 Ba3 O11 2 2_565 115.34(9) ?
O13 Ba3 O13 2 2_565 177.04(16) ?
O15 Ba3 I7 6_557 2_565 118.80(3) ?
O15 Ba3 I7 6_557 2 118.80(3) ?
O15 Ba3 O9 6_557 2 111.96(9) ?
O15 Ba3 O9 6_557 8_666 111.96(9) ?
O15 Ba3 O10 6_557 8_666 145.32(6) ?
O15 Ba3 O10 6_557 2 145.32(6) ?
O15 Ba3 O11 6_557 8_656 61.92(9) ?
O15 Ba3 O11 6_557 2_565 61.92(9) ?
O15 Ba3 O12 6_557 . 106.92(11) ?
O15 Ba3 O13 6_557 2 91.02(7) ?
O15 Ba3 O13 6_557 2_565 91.02(7) ?
I7 Ba4 I7 2 2_565 109.190(11) ?
O9 Ba4 I7 2 2 30.98(5) ?
O9 Ba4 I7 8_666 2_565 30.98(5) ?
O9 Ba4 I7 8_666 2 94.51(6) ?
O9 Ba4 I7 2 2_565 94.51(6) ?
O9 Ba4 O9 8_666 2 70.09(11) ?
O9 Ba4 O10 2 2 53.21(7) ?
O9 Ba4 O10 8_666 2 90.05(8) ?
O9 Ba4 O10 8_666 8_666 53.21(7) ?
O9 Ba4 O10 2 8_666 90.05(8) ?
O9 Ba4 O11 2 7_565 104.40(8) ?
O9 Ba4 O11 8_666 7_565 151.76(8) ?
O9 Ba4 O11 2 . 151.76(8) ?
O9 Ba4 O11 8_666 . 104.40(8) ?
O9 Ba4 O15 8_666 5_656 123.27(9) ?
O9 Ba4 O15 2 5_666 123.27(9) ?
O9 Ba4 O15 2 5_656 53.58(9) ?
O9 Ba4 O15 8_666 5_666 53.58(9) ?
O10 Ba4 I7 8_666 2 89.83(5) ?
O10 Ba4 I7 8_666 2_565 31.30(5) ?
O10 Ba4 I7 2 2_565 89.83(5) ?
O10 Ba4 I7 2 2 31.30(5) ?
O10 Ba4 O10 2 8_666 62.98(10) ?
O11 Ba4 I7 7_565 2_565 158.81(5) ?
O11 Ba4 I7 7_565 2 92.00(5) ?
O11 Ba4 I7 . 2_565 92.00(5) ?
O11 Ba4 I7 . 2 158.81(5) ?
O11 Ba4 O10 7_565 8_666 154.38(7) ?
O11 Ba4 O10 . 2 154.38(7) ?
O11 Ba4 O10 7_565 2 109.05(7) ?
O11 Ba4 O10 . 8_666 109.05(7) ?
O11 Ba4 O11 . 7_565 66.81(11) ?
O11 Ba4 O15 . 5_656 127.81(9) ?
O11 Ba4 O15 7_565 5_656 61.16(9) ?
O11 Ba4 O15 7_565 5_666 127.81(9) ?
O11 Ba4 O15 . 5_666 61.16(9) ?
O13 Ba4 I7 . 2_565 102.80(5) ?
O13 Ba4 I7 . 2 102.80(5) ?
O13 Ba4 O9 . 8_666 133.56(8) ?
O13 Ba4 O9 . 2 133.56(8) ?
O13 Ba4 O10 . 8_666 83.76(9) ?
O13 Ba4 O10 . 2 83.76(9) ?
O13 Ba4 O11 . 7_565 70.92(9) ?
O13 Ba4 O11 . . 70.91(9) ?
O13 Ba4 O15 . 5_666 88.28(8) ?
O13 Ba4 O15 . 5_656 88.28(8) ?
O14 Ba4 I7 . 2 100.51(4) ?
O14 Ba4 I7 . 2_565 100.51(4) ?
O14 Ba4 O9 . 2 76.57(8) ?
O14 Ba4 O9 . 8_666 76.57(8) ?
O14 Ba4 O10 . 8_666 129.44(8) ?
O14 Ba4 O10 . 2 129.44(8) ?
O14 Ba4 O11 . . 75.24(8) ?
O14 Ba4 O11 . 7_565 75.24(8) ?
O14 Ba4 O13 . . 139.17(12) ?
O14 Ba4 O15 . 5_666 94.97(8) ?
O14 Ba4 O15 . 5_656 94.97(8) ?
O15 Ba4 I7 5_656 2 31.07(7) ?
O15 Ba4 I7 5_666 2_565 31.07(7) ?
O15 Ba4 I7 5_666 2 139.91(7) ?
O15 Ba4 I7 5_656 2_565 139.91(7) ?
O15 Ba4 O10 5_656 2 52.72(9) ?
O15 Ba4 O10 5_666 2 115.70(9) ?
O15 Ba4 O10 5_656 8_666 115.70(9) ?
O15 Ba4 O10 5_666 8_666 52.72(9) ?
O15 Ba4 O15 5_656 5_666 168.25(15) ?
O8 Ba5 I6 2_564 2_564 88.99(5) ?
O8 Ba5 I6 6_656 2_564 31.42(5) ?
O8 Ba5 I6 4 2_564 94.53(5) ?
O8 Ba5 I6 8_655 2_564 133.80(5) ?
O8 Ba5 O8 6_656 2_564 80.50(8) ?
O8 Ba5 O8 6_656 8_655 109.06(5) ?
O8 Ba5 O8 4 8_655 80.50(8) ?
O8 Ba5 O8 4 2_564 109.06(5) ?
O8 Ba5 O8 8_655 2_564 51.26(10) ?
O8 Ba5 O8 6_656 4 69.24(11) ?
O8 Ba5 O10 8_655 7_565 99.90(7) ?
O8 Ba5 O10 4 7_565 169.34(7) ?
O8 Ba5 O10 2_564 7_565 78.78(7) ?
O8 Ba5 O10 6_656 7_565 120.09(7) ?
O8 Ba5 O10 8_655 . 78.77(7) ?
O8 Ba5 O10 2_564 . 99.90(7) ?
O8 Ba5 O10 4 . 120.09(7) ?
O8 Ba5 O10 6_656 . 169.35(7) ?
O8 Ba5 O11 6_656 7_565 90.80(8) ?
O8 Ba5 O11 4 . 90.80(7) ?
O8 Ba5 O11 4 7_565 54.06(7) ?
O8 Ba5 O11 6_656 . 54.06(7) ?
O8 Ba5 O12 6_656 2_564 55.08(9) ?
O8 Ba5 O12 4 2_554 55.08(9) ?
O8 Ba5 O12 4 2_564 124.04(9) ?
O8 Ba5 O12 6_656 2_554 124.04(9) ?
O8 Ba5 O13 4 . 119.99(8) ?
O8 Ba5 O13 6_656 . 119.99(8) ?
O10 Ba5 I6 . 2_564 138.07(5) ?
O10 Ba5 I6 7_565 2_564 92.79(5) ?
O10 Ba5 O10 . 7_565 50.13(10) ?
O11 Ba5 I6 . 2_564 31.89(5) ?
O11 Ba5 I6 7_565 2_564 91.07(5) ?
O11 Ba5 O8 7_565 2_564 163.07(7) ?
O11 Ba5 O8 . 2_564 119.95(7) ?
O11 Ba5 O8 . 8_655 163.07(7) ?
O11 Ba5 O8 7_565 8_655 119.95(7) ?
O11 Ba5 O10 . 7_565 91.33(7) ?
O11 Ba5 O10 7_565 7_565 118.12(7) ?
O11 Ba5 O10 . . 118.12(7) ?
O11 Ba5 O10 7_565 . 91.33(7) ?
O11 Ba5 O11 . 7_565 63.85(10) ?
O12 Ba5 I6 2_564 2_564 31.97(7) ?
O12 Ba5 I6 2_554 2_564 141.89(7) ?
O12 Ba5 O8 2_564 2_564 69.18(9) ?
O12 Ba5 O8 2_554 2_564 120.45(9) ?
O12 Ba5 O8 2_554 8_655 69.18(9) ?
O12 Ba5 O8 2_564 8_655 120.45(9) ?
O12 Ba5 O10 2_554 7_565 114.95(9) ?
O12 Ba5 O10 2_564 7_565 65.01(9) ?
O12 Ba5 O10 2_564 . 114.95(9) ?
O12 Ba5 O10 2_554 . 65.01(9) ?
O12 Ba5 O11 2_554 7_565 53.54(9) ?
O12 Ba5 O11 2_564 . 53.54(9) ?
O12 Ba5 O11 2_554 . 117.36(9) ?
O12 Ba5 O11 2_564 7_565 117.36(9) ?
O12 Ba5 O12 2_564 2_554 170.37(15) ?
O13 Ba5 I6 . 2_564 91.59(4) ?
O13 Ba5 O8 . 8_655 130.72(8) ?
O13 Ba5 O8 . 2_564 130.72(8) ?
O13 Ba5 O10 . . 51.97(8) ?
O13 Ba5 O10 . 7_565 51.97(8) ?
O13 Ba5 O11 . 7_565 66.20(8) ?
O13 Ba5 O11 . . 66.20(8) ?
O13 Ba5 O12 . 2_564 86.46(8) ?
O13 Ba5 O12 . 2_554 86.46(8) ?
Ba1 I6 Ba1 5_566 5_556 108.979(11) ?
Ba1 I6 Ba1 5_566 1_556 66.249(7) ?
Ba1 I6 Ba1 5_556 1_556 66.249(7) ?
Ba1 I6 Ba3 5_566 . 110.393(7) ?
Ba1 I6 Ba3 1_556 . 80.763(9) ?
Ba1 I6 Ba3 5_556 . 110.393(7) ?
Ba5 I6 Ba1 2 5_566 179.206(10) ?
Ba5 I6 Ba1 2_565 5_556 179.206(10) ?
Ba5 I6 Ba1 2 5_556 70.380(5) ?
Ba5 I6 Ba1 2 1_556 113.722(7) ?
Ba5 I6 Ba1 2_565 1_556 113.722(7) ?
Ba5 I6 Ba1 2_565 5_566 70.380(5) ?
Ba5 I6 Ba3 2 . 70.341(7) ?
Ba5 I6 Ba3 2_565 . 70.341(7) ?
Ba5 I6 Ba5 2 2_565 110.256(11) ?
O8 I6 Ba1 5_566 5_556 128.33(8) ?
O8 I6 Ba1 5_566 1_556 123.35(8) ?
O8 I6 Ba1 3_546 5_556 57.24(8) ?
O8 I6 Ba1 3_546 1_556 123.35(8) ?
O8 I6 Ba1 3_546 5_566 128.33(8) ?
O8 I6 Ba1 5_566 5_566 57.24(8) ?
O8 I6 Ba3 5_566 . 121.15(8) ?
O8 I6 Ba3 3_546 . 121.15(8) ?
O8 I6 Ba5 5_566 2_565 50.96(8) ?
O8 I6 Ba5 3_546 2_565 122.73(8) ?
O8 I6 Ba5 3_546 2 50.96(8) ?
O8 I6 Ba5 5_566 2 122.73(8) ?
O8 I6 O8 3_546 5_566 91.01(16) ?
O8 I6 O11 5_566 2_565 88.60(12) ?
O8 I6 O11 3_546 2_565 179.13(12) ?
O8 I6 O11 3_546 8_656 88.60(12) ?
O8 I6 O11 5_566 8_656 179.13(12) ?
O8 I6 O12 3_546 . 89.54(11) ?
O8 I6 O12 5_566 . 89.54(11) ?
O8 I6 O14 3_546 6_557 93.01(11) ?
O8 I6 O14 5_566 6_557 93.01(11) ?
O11 I6 Ba1 2_565 1_556 57.49(8) ?
O11 I6 Ba1 8_656 5_556 51.98(8) ?
O11 I6 Ba1 8_656 5_566 123.58(8) ?
O11 I6 Ba1 2_565 5_556 123.58(8) ?
O11 I6 Ba1 2_565 5_566 51.98(8) ?
O11 I6 Ba1 8_656 1_556 57.49(8) ?
O11 I6 Ba3 8_656 . 58.48(8) ?
O11 I6 Ba3 2_565 . 58.48(8) ?
O11 I6 Ba5 2_565 2 128.73(8) ?
O11 I6 Ba5 2_565 2_565 56.46(8) ?
O11 I6 Ba5 8_656 2_565 128.73(8) ?
O11 I6 Ba5 8_656 2 56.46(8) ?
O11 I6 O11 2_565 8_656 91.78(16) ?
O11 I6 O12 8_656 . 89.67(11) ?
O11 I6 O12 2_565 . 89.67(12) ?
O11 I6 O14 8_656 6_557 87.79(11) ?
O11 I6 O14 2_565 6_557 87.79(11) ?
O12 I6 Ba1 . 5_566 125.360(9) ?
O12 I6 Ba1 . 1_556 128.98(12) ?
O12 I6 Ba1 . 5_556 125.360(9) ?
O12 I6 Ba3 . . 48.21(12) ?
O12 I6 Ba5 . 2 55.328(10) ?
O12 I6 Ba5 . 2_565 55.328(10) ?
O12 I6 O14 . 6_557 176.36(16) ?
O14 I6 Ba1 6_557 5_556 54.500(6) ?
O14 I6 Ba1 6_557 1_556 47.38(11) ?
O14 I6 Ba1 6_557 5_566 54.500(6) ?
O14 I6 Ba3 6_557 . 128.15(11) ?
O14 I6 Ba5 6_557 2 124.845(7) ?
O14 I6 Ba5 6_557 2_565 124.845(6) ?
Ba2 I7 Ba4 . 2_554 93.922(8) ?
Ba2 I7 Ba4 . 2_564 93.922(8) ?
Ba2 I7 Ba5 . . 124.951(11) ?
Ba3 I7 Ba2 2_554 . 80.685(8) ?
Ba3 I7 Ba2 2_564 . 80.685(8) ?
Ba3 I7 Ba3 2_564 2_554 114.135(12) ?
Ba3 I7 Ba4 2_554 2_564 173.593(12) ?
Ba3 I7 Ba4 2_564 2_554 173.593(12) ?
Ba3 I7 Ba4 2_564 2_564 68.009(6) ?
Ba3 I7 Ba4 2_554 2_554 68.009(6) ?
Ba3 I7 Ba5 2_554 . 70.569(7) ?
Ba3 I7 Ba5 2_564 . 70.569(7) ?
Ba4 I7 Ba4 2_554 2_564 109.191(11) ?
Ba4 I7 Ba5 2_564 . 115.616(7) ?
Ba4 I7 Ba5 2_554 . 115.616(7) ?
O9 I7 Ba2 . . 47.41(8) ?
O9 I7 Ba2 7_565 . 47.41(8) ?
O9 I7 Ba3 . 2_564 125.96(8) ?
O9 I7 Ba3 7_565 2_554 125.96(8) ?
O9 I7 Ba3 . 2_554 52.78(8) ?
O9 I7 Ba3 7_565 2_564 52.78(8) ?
O9 I7 Ba4 . 2_564 120.90(8) ?
O9 I7 Ba4 . 2_554 49.90(8) ?
O9 I7 Ba4 7_565 2_564 49.90(8) ?
O9 I7 Ba4 7_565 2_554 120.90(9) ?
O9 I7 Ba5 7_565 . 123.14(8) ?
O9 I7 Ba5 . . 123.14(8) ?
O9 I7 O9 . 7_565 90.50(16) ?
O9 I7 O13 . . 90.63(12) ?
O9 I7 O13 7_565 . 90.63(12) ?
O10 I7 Ba2 7_565 . 132.70(8) ?
O10 I7 Ba2 . . 132.70(8) ?
O10 I7 Ba3 7_565 2_554 127.97(9) ?
O10 I7 Ba3 . 2_564 127.97(9) ?
O10 I7 Ba3 7_565 2_564 54.46(8) ?
O10 I7 Ba3 . 2_554 54.46(8) ?
O10 I7 Ba4 7_565 2_564 58.37(9) ?
O10 I7 Ba4 . 2_554 58.37(9) ?
O10 I7 Ba4 . 2_564 129.60(8) ?
O10 I7 Ba4 7_565 2_554 129.60(8) ?
O10 I7 Ba5 . . 57.65(9) ?
O10 I7 Ba5 7_565 . 57.65(9) ?
O10 I7 O9 7_565 7_565 89.28(12) ?
O10 I7 O9 . 7_565 179.11(12) ?
O10 I7 O9 . . 89.28(12) ?
O10 I7 O9 7_565 . 179.11(12) ?
O10 I7 O10 7_565 . 90.92(17) ?
O10 I7 O13 7_565 . 90.23(12) ?
O10 I7 O13 . . 90.23(12) ?
O13 I7 Ba2 . . 74.90(12) ?
O13 I7 Ba3 . 2_564 57.095(7) ?
O13 I7 Ba3 . 2_554 57.095(7) ?
O13 I7 Ba4 . 2_564 124.977(14) ?
O13 I7 Ba4 . 2_554 124.977(14) ?
O13 I7 Ba5 . . 50.05(12) ?
O15 I7 Ba2 6_556 . 102.70(12) ?
O15 I7 Ba3 6_556 2_554 122.812(9) ?
O15 I7 Ba3 6_556 2_564 122.812(9) ?
O15 I7 Ba4 6_556 2_564 54.813(10) ?
O15 I7 Ba4 6_556 2_554 54.813(10) ?
O15 I7 Ba5 6_556 . 132.35(12) ?
O15 I7 O9 6_556 7_565 87.68(12) ?
O15 I7 O9 6_556 . 87.68(12) ?
O15 I7 O10 6_556 . 91.45(12) ?
O15 I7 O10 6_556 7_565 91.45(12) ?
O15 I7 O13 6_556 . 177.60(17) ?
Ba1 O8 Ba5 . 2_565 161.98(9) ?
Ba2 O8 Ba1 . . 78.37(7) ?
Ba2 O8 Ba5 . 6_556 101.23(8) ?
Ba2 O8 Ba5 . 2_565 84.85(7) ?
Ba5 O8 Ba1 6_556 . 90.26(7) ?
Ba5 O8 Ba5 6_556 2_565 99.50(8) ?
I6 O8 Ba1 5_566 . 91.31(9) ?
I6 O8 Ba2 5_566 . 158.48(13) ?
I6 O8 Ba5 5_566 6_556 97.62(10) ?
I6 O8 Ba5 5_566 2_565 102.26(10) ?
Ba2 O9 Ba1 . . 74.77(7) ?
Ba2 O9 Ba3 . 2_554 113.32(9) ?
Ba2 O9 Ba4 . 2_554 146.73(11) ?
Ba3 O9 Ba1 2_554 . 168.67(10) ?
Ba4 O9 Ba1 2_554 . 78.89(7) ?
Ba4 O9 Ba3 2_554 2_554 90.63(8) ?
I7 O9 Ba1 . . 91.06(10) ?
I7 O9 Ba2 . . 101.31(11) ?
I7 O9 Ba3 . 2_554 94.88(10) ?
I7 O9 Ba4 . 2_554 99.12(10) ?
Ba2 O10 Ba3 2_554 2_554 93.39(8) ?
Ba2 O10 Ba4 2_554 2_554 92.96(8) ?
Ba2 O10 Ba5 2_554 . 85.38(7) ?
Ba3 O10 Ba4 2_554 2_554 84.23(7) ?
Ba3 O10 Ba5 2_554 . 88.08(7) ?
Ba4 O10 Ba5 2_554 . 172.02(10) ?
I7 O10 Ba2 . 2_554 172.85(15) ?
I7 O10 Ba3 . 2_554 93.26(10) ?
I7 O10 Ba4 . 2_554 90.33(10) ?
I7 O10 Ba5 . . 92.21(10) ?
Ba1 O11 Ba1 6_656 2_565 83.68(7) ?
Ba1 O11 Ba3 2_565 2_564 99.63(8) ?
Ba1 O11 Ba3 6_656 2_564 172.10(10) ?
Ba1 O11 Ba4 6_656 . 91.61(8) ?
Ba1 O11 Ba5 6_656 . 90.20(7) ?
Ba4 O11 Ba1 . 2_565 80.14(7) ?
Ba4 O11 Ba3 . 2_564 81.95(6) ?
Ba4 O11 Ba5 . . 97.72(8) ?
Ba5 O11 Ba1 . 2_565 173.43(10) ?
Ba5 O11 Ba3 . 2_564 86.15(7) ?
I6 O11 Ba1 2_564 6_656 96.62(10) ?
I6 O11 Ba1 2_564 2_565 91.42(10) ?
I6 O11 Ba3 2_564 2_564 90.50(9) ?
I6 O11 Ba4 2_564 . 167.51(13) ?
I6 O11 Ba5 2_564 . 91.65(10) ?
Ba2 O12 Ba3 . . 91.09(11) ?
Ba2 O12 Ba5 . 2 86.51(7) ?
Ba2 O12 Ba5 . 2_565 86.51(7) ?
Ba3 O12 Ba5 . 2 93.38(7) ?
Ba3 O12 Ba5 . 2_565 93.38(7) ?
Ba5 O12 Ba5 2 2_565 170.37(15) ?
I6 O12 Ba2 . . 167.6(2) ?
I6 O12 Ba3 . . 101.33(15) ?
I6 O12 Ba5 . 2 92.70(7) ?
I6 O12 Ba5 . 2_565 92.70(7) ?
Ba3 O13 Ba3 2_554 2_564 177.04(16) ?
Ba4 O13 Ba3 . 2_564 89.08(7) ?
Ba4 O13 Ba3 . 2_554 89.08(7) ?
Ba4 O13 Ba5 . . 104.55(13) ?
Ba5 O13 Ba3 . 2_564 91.35(8) ?
Ba5 O13 Ba3 . 2_554 91.35(8) ?
I7 O13 Ba3 . 2_564 90.35(7) ?
I7 O13 Ba3 . 2_554 90.35(7) ?
I7 O13 Ba4 . . 155.3(2) ?
I7 O13 Ba5 . . 100.11(15) ?
Ba1 O14 Ba1 6_656 2_565 88.31(7) ?
Ba1 O14 Ba1 6_656 2 88.31(7) ?
Ba1 O14 Ba1 2 2_565 172.17(14) ?
Ba4 O14 Ba1 . 2_565 86.79(7) ?
Ba4 O14 Ba1 . 6_656 99.25(12) ?
Ba4 O14 Ba1 . 2 86.79(7) ?
I6 O14 Ba1 6_657 2 93.81(7) ?
I6 O14 Ba1 6_657 2_565 93.81(7) ?
I6 O14 Ba1 6_657 6_656 102.16(15) ?
I6 O14 Ba4 6_657 . 158.60(19) ?
Ba1 O15 Ba4 6_656 5_656 84.74(7) ?
Ba1 O15 Ba4 6_656 5_666 84.74(7) ?
Ba3 O15 Ba1 6_657 6_656 128.21(15) ?
Ba3 O15 Ba4 6_657 5_666 91.21(8) ?
Ba3 O15 Ba4 6_657 5_656 91.21(8) ?
Ba4 O15 Ba4 5_656 5_666 168.26(15) ?
I7 O15 Ba1 6_656 6_656 108.21(17) ?
I7 O15 Ba3 6_656 6_657 123.57(18) ?
I7 O15 Ba4 6_656 5_666 94.12(7) ?
I7 O15 Ba4 6_656 5_656 94.12(7) ?
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
Ba1 O8 . 3.037(3) ?
Ba1 O8 7_565 3.037(3) ?
Ba1 O9 . 3.229(3) ?
Ba1 O9 7_565 3.229(3) ?
Ba1 O11 2_564 3.092(3) ?
Ba1 O11 8_655 3.092(3) ?
Ba1 O11 6_556 2.864(3) ?
Ba1 O11 4_455 2.864(3) ?
Ba1 O14 2_564 2.9458(3) ?
Ba1 O14 2_554 2.9458(3) ?
Ba1 O14 6_556 2.759(4) ?
Ba1 O15 6_556 2.740(4) ?
Ba2 Ba3 . 3.9482(4) ?
Ba2 Ba5 2_565 3.8997(3) ?
Ba2 Ba5 2 3.8997(3) ?
Ba2 I7 . 3.5501(4) ?
Ba2 O8 7_565 2.652(3) ?
Ba2 O8 . 2.652(3) ?
Ba2 O9 7_565 2.665(3) ?
Ba2 O9 . 2.665(3) ?
Ba2 O10 2 2.565(3) ?
Ba2 O10 8_666 2.565(3) ?
Ba2 O12 . 2.737(4) ?
Ba3 I7 2 3.5016(2) ?
Ba3 I7 2_565 3.5016(2) ?
Ba3 O9 2 2.799(3) ?
Ba3 O9 8_666 2.799(3) ?
Ba3 O10 8_666 2.854(3) ?
Ba3 O10 2 2.854(3) ?
Ba3 O11 2_565 3.132(3) ?
Ba3 O11 8_656 3.132(3) ?
Ba3 O12 . 2.794(4) ?
Ba3 O13 2_565 2.93993(13) ?
Ba3 O13 2 2.93993(12) ?
Ba3 O15 6_557 2.545(4) ?
Ba4 I7 2_565 3.6057(2) ?
Ba4 I7 2 3.6057(2) ?
Ba4 O9 8_666 2.793(3) ?
Ba4 O9 2 2.793(3) ?
Ba4 O10 8_666 3.070(3) ?
Ba4 O10 2 3.070(3) ?
Ba4 O11 7_565 2.869(3) ?
Ba4 O11 . 2.869(3) ?
Ba4 O13 . 2.670(4) ?
Ba4 O14 . 2.635(4) ?
Ba4 O15 5_666 2.9545(4) ?
Ba4 O15 5_656 2.9545(4) ?
Ba5 I6 2_564 3.5822(2) ?
Ba5 O8 2_564 3.107(3) ?
Ba5 O8 6_656 2.807(3) ?
Ba5 O8 4 2.807(3) ?
Ba5 O8 8_655 3.107(3) ?
Ba5 O10 . 3.152(3) ?
Ba5 O10 7_565 3.152(3) ?
Ba5 O11 7_565 2.987(3) ?
Ba5 O11 . 2.987(3) ?
Ba5 O12 2_554 2.9494(3) ?
Ba5 O12 2_564 2.9494(3) ?
Ba5 O13 . 2.903(4) ?
I6 O8 5_566 1.884(3) ?
I6 O8 3_546 1.884(3) ?
I6 O11 2_565 1.893(3) ?
I6 O11 8_656 1.893(3) ?
I6 O12 . 1.899(4) ?
I6 O14 6_557 1.901(4) ?
I7 O9 7_565 1.880(3) ?
I7 O9 . 1.880(3) ?
I7 O10 . 1.873(3) ?
I7 O10 7_565 1.873(3) ?
I7 O13 . 1.884(4) ?
I7 O15 6_556 1.866(4) ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Ba1 I6 O12 Ba2 5_556 . . . 93.51(9) ?
Ba1 I6 O12 Ba2 1_556 . . . 180.0000(10) ?
Ba1 I6 O12 Ba2 5_566 . . . -93.51(9) ?
Ba1 I6 O12 Ba3 5_566 . . . 86.49(8) ?
Ba1 I6 O12 Ba3 5_556 . . . -86.49(8) ?
Ba1 I6 O12 Ba3 1_556 . . . 0.000000 ?
Ba1 I6 O12 Ba5 1_556 . . 2_565 -93.99(8) ?
Ba1 I6 O12 Ba5 5_556 . . 2_565 179.517(15) ?
Ba1 I6 O12 Ba5 5_566 . . 2_565 -7.49(16) ?
Ba1 I6 O12 Ba5 5_566 . . 2 -179.517(15) ?
Ba1 I6 O12 Ba5 1_556 . . 2 93.99(8) ?
Ba1 I6 O12 Ba5 5_556 . . 2 7.49(16) ?
Ba2 I7 O9 Ba1 . . . . 74.68(8) ?
Ba2 I7 O9 Ba3 . . . 2_554 -114.97(12) ?
Ba2 I7 O9 Ba4 . . . 2_554 153.60(14) ?
Ba2 I7 O10 Ba3 . . . 2_554 -21.57(14) ?
Ba2 I7 O10 Ba4 . . . 2_554 62.67(11) ?
Ba2 I7 O10 Ba5 . . . . -109.77(8) ?
Ba2 I7 O13 Ba3 . . . 2_564 -88.56(8) ?
Ba2 I7 O13 Ba3 . . . 2_554 88.56(8) ?
Ba2 I7 O13 Ba4 . . . . 0.0 ?
Ba2 I7 O13 Ba5 . . . . 180.0 ?
Ba3 I6 O12 Ba2 . . . . 180.000(2) ?
Ba3 I6 O12 Ba5 . . . 2_565 -93.99(8) ?
Ba3 I6 O12 Ba5 . . . 2 93.99(8) ?
Ba3 I7 O9 Ba1 2_554 . . . -170.35(11) ?
Ba3 I7 O9 Ba1 2_564 . . . 94.88(8) ?
Ba3 I7 O9 Ba2 2_564 . . . 20.20(14) ?
Ba3 I7 O9 Ba2 2_554 . . . 114.97(12) ?
Ba3 I7 O9 Ba3 2_564 . . 2_554 -94.78(8) ?
Ba3 I7 O9 Ba4 2_564 . . 2_554 173.793(17) ?
Ba3 I7 O9 Ba4 2_554 . . 2_554 -91.43(9) ?
Ba3 I7 O10 Ba3 2_564 . . 2_554 94.58(9) ?
Ba3 I7 O10 Ba4 2_564 . . 2_554 178.820(19) ?
Ba3 I7 O10 Ba4 2_554 . . 2_554 84.24(8) ?
Ba3 I7 O10 Ba5 2_564 . . . 6.39(12) ?
Ba3 I7 O10 Ba5 2_554 . . . -88.20(8) ?
Ba3 I7 O13 Ba3 2_554 . . 2_564 -177.13(16) ?
Ba3 I7 O13 Ba3 2_564 . . 2_554 177.13(16) ?
Ba3 I7 O13 Ba4 2_564 . . . 88.56(8) ?
Ba3 I7 O13 Ba4 2_554 . . . -88.56(8) ?
Ba3 I7 O13 Ba5 2_554 . . . 91.44(8) ?
Ba3 I7 O13 Ba5 2_564 . . . -91.44(8) ?
Ba4 I7 O9 Ba1 2_564 . . . 10.90(10) ?
Ba4 I7 O9 Ba1 2_554 . . . -78.92(8) ?
Ba4 I7 O9 Ba2 2_554 . . . -153.60(14) ?
Ba4 I7 O9 Ba2 2_564 . . . -63.78(11) ?
Ba4 I7 O9 Ba3 2_564 . . 2_554 -178.751(17) ?
Ba4 I7 O9 Ba3 2_554 . . 2_554 91.43(9) ?
Ba4 I7 O9 Ba4 2_564 . . 2_554 89.82(9) ?
Ba4 I7 O10 Ba3 2_564 . . 2_554 -173.745(18) ?
Ba4 I7 O10 Ba3 2_554 . . 2_554 -84.24(8) ?
Ba4 I7 O10 Ba4 2_564 . . 2_554 -89.51(9) ?
Ba4 I7 O10 Ba5 2_554 . . . -172.43(10) ?
Ba4 I7 O10 Ba5 2_564 . . . 98.06(8) ?
Ba4 I7 O13 Ba3 2_554 . . 2_554 4.44(17) ?
Ba4 I7 O13 Ba3 2_554 . . 2_564 -172.690(16) ?
Ba4 I7 O13 Ba3 2_564 . . 2_564 -4.44(17) ?
Ba4 I7 O13 Ba3 2_564 . . 2_554 172.690(16) ?
Ba4 I7 O13 Ba4 2_554 . . . -84.13(9) ?
Ba4 I7 O13 Ba4 2_564 . . . 84.13(9) ?
Ba4 I7 O13 Ba5 2_564 . . . -95.87(9) ?
Ba4 I7 O13 Ba5 2_554 . . . 95.87(9) ?
Ba5 I6 O12 Ba2 2_565 . . . -86.01(8) ?
Ba5 I6 O12 Ba2 2 . . . 86.01(8) ?
Ba5 I6 O12 Ba3 2 . . . -93.99(8) ?
Ba5 I6 O12 Ba3 2_565 . . . 93.99(8) ?
Ba5 I6 O12 Ba5 2 . . 2_565 172.02(16) ?
Ba5 I6 O12 Ba5 2_565 . . 2 -172.02(16) ?
Ba5 I7 O9 Ba1 . . . . -176.105(13) ?
Ba5 I7 O9 Ba2 . . . . 109.21(8) ?
Ba5 I7 O9 Ba3 . . . 2_554 -5.76(12) ?
Ba5 I7 O9 Ba4 . . . 2_554 -97.19(8) ?
Ba5 I7 O10 Ba3 . . . 2_554 88.20(8) ?
Ba5 I7 O10 Ba4 . . . 2_554 172.43(10) ?
Ba5 I7 O13 Ba3 . . . 2_564 91.44(8) ?
Ba5 I7 O13 Ba3 . . . 2_554 -91.44(8) ?
Ba5 I7 O13 Ba4 . . . . 180.000000 ?
O8 I6 O12 Ba2 5_566 . . . -45.51(8) ?
O8 I6 O12 Ba2 3_546 . . . 45.51(8) ?
O8 I6 O12 Ba3 5_566 . . . 134.49(8) ?
O8 I6 O12 Ba3 3_546 . . . -134.49(8) ?
O8 I6 O12 Ba5 5_566 . . 2 -131.52(11) ?
O8 I6 O12 Ba5 3_546 . . 2 -40.50(11) ?
O8 I6 O12 Ba5 5_566 . . 2_565 40.50(11) ?
O8 I6 O12 Ba5 3_546 . . 2_565 131.52(11) ?
O9 I7 O9 Ba1 7_565 . . . 52.70(12) ?
O9 I7 O9 Ba2 7_565 . . . -21.98(16) ?
O9 I7 O9 Ba3 7_565 . . 2_554 -136.96(6) ?
O9 I7 O9 Ba4 7_565 . . 2_554 131.61(6) ?
O9 I7 O10 Ba3 . . . 2_554 -42.73(10) ?
O9 I7 O10 Ba4 . . . 2_554 41.50(10) ?
O9 I7 O10 Ba5 . . . . -130.93(10) ?
O9 I7 O13 Ba3 . . . 2_554 43.31(12) ?
O9 I7 O13 Ba3 7_565 . . 2_564 -43.31(12) ?
O9 I7 O13 Ba3 7_565 . . 2_554 133.82(11) ?
O9 I7 O13 Ba3 . . . 2_564 -133.82(11) ?
O9 I7 O13 Ba4 7_565 . . . 45.25(8) ?
O9 I7 O13 Ba4 . . . . -45.25(8) ?
O9 I7 O13 Ba5 . . . . 134.75(8) ?
O9 I7 O13 Ba5 7_565 . . . -134.75(8) ?
O10 I7 O9 Ba1 . . . . -126.44(10) ?
O10 I7 O9 Ba2 . . . . 158.88(12) ?
O10 I7 O9 Ba3 . . . 2_554 43.90(11) ?
O10 I7 O9 Ba4 . . . 2_554 -47.53(11) ?
O10 I7 O10 Ba3 7_565 . . 2_554 138.13(6) ?
O10 I7 O10 Ba4 7_565 . . 2_554 -137.64(6) ?
O10 I7 O10 Ba5 7_565 . . . 49.93(13) ?
O10 I7 O13 Ba3 7_565 . . 2_554 -136.90(12) ?
O10 I7 O13 Ba3 7_565 . . 2_564 45.97(12) ?
O10 I7 O13 Ba3 . . . 2_564 136.90(12) ?
O10 I7 O13 Ba3 . . . 2_554 -45.97(12) ?
O10 I7 O13 Ba4 . . . . -134.54(8) ?
O10 I7 O13 Ba4 7_565 . . . 134.54(8) ?
O10 I7 O13 Ba5 7_565 . . . -45.46(8) ?
O10 I7 O13 Ba5 . . . . 45.46(8) ?
O11 I6 O12 Ba2 2_565 . . . -134.11(8) ?
O11 I6 O12 Ba2 8_656 . . . 134.11(8) ?
O11 I6 O12 Ba3 2_565 . . . 45.89(8) ?
O11 I6 O12 Ba3 8_656 . . . -45.89(8) ?
O11 I6 O12 Ba5 2_565 . . 2 139.88(12) ?
O11 I6 O12 Ba5 2_565 . . 2_565 -48.10(11) ?
O11 I6 O12 Ba5 8_656 . . 2 48.10(11) ?
O11 I6 O12 Ba5 8_656 . . 2_565 -139.88(12) ?
O13 I7 O9 Ba1 . . . . 143.33(10) ?
O13 I7 O9 Ba2 . . . . 68.65(12) ?
O13 I7 O9 Ba3 . . . 2_554 -46.32(11) ?
O13 I7 O9 Ba4 . . . 2_554 -137.75(11) ?
O13 I7 O10 Ba3 . . . 2_554 47.89(11) ?
O13 I7 O10 Ba4 . . . 2_554 132.13(10) ?
O13 I7 O10 Ba5 . . . . -40.31(10) ?
O15 I7 O9 Ba1 6_556 . . . -34.96(10) ?
O15 I7 O9 Ba2 6_556 . . . -109.64(12) ?
O15 I7 O9 Ba3 6_556 . . 2_554 135.39(11) ?
O15 I7 O9 Ba4 6_556 . . 2_554 43.96(11) ?
O15 I7 O10 Ba3 6_556 . . 2_554 -130.39(10) ?
O15 I7 O10 Ba4 6_556 . . 2_554 -46.16(10) ?
O15 I7 O10 Ba5 6_556 . . . 141.41(10) ?
_cod_database_fobs_code 2243829