#------------------------------------------------------------------------------
#$Date: 2026-09-04 22:10:48 +0100 (Fri, 04 Sep 2026) $
#$Revision: 306863 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/35/2023556.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_2023556
loop_
_publ_author_name
'Pirozhkov, Pavel A.'
'Yusupova, Maria V.'
'Vologzhanina, Anna V.'
'Dorovatovskii, Pavel V.'
'Savchenkov, Anton V.'
_publ_section_title
;
Uranyl derivatives: discovering features by comparing related crystal
structures
;
_journal_coeditor_code DG3086
_journal_issue 10
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi 10.1107/S2053229626008119
_journal_volume 82
_journal_year 2026
_chemical_absolute_configuration ad
_chemical_formula_iupac '[Rb U (C4 H7 O2)3 O2]'
_chemical_formula_moiety 'C12 H21 O8 Rb U'
_chemical_formula_sum 'C12 H21 O8 Rb U'
_chemical_formula_weight 616.79
_chemical_name_systematic
;
Poly[tris(\m~4~-isobutyrato)di-\m-oxido-rubidium(I)uranium(VI)]
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 19
_space_group_name_Hall 'P 2ac 2ab'
_space_group_name_H-M_alt 'P 21 21 21'
_atom_sites_solution_hydrogens geom
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.7280(10)
_cell_length_b 11.7946(10)
_cell_length_c 12.7517(10)
_cell_measurement_reflns_used 2055
_cell_measurement_temperature 120
_cell_measurement_theta_max 30.38
_cell_measurement_theta_min 2.35
_cell_volume 1763.9(3)
_computing_cell_refinement
;
APEX2 (Bruker, 2016)
;
_computing_data_collection
;
SAINT (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 120
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type 'Bruker APEX-II CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0291
_diffrn_reflns_av_unetI/netI 0.0753
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_l_max 9
_diffrn_reflns_limit_l_min -18
_diffrn_reflns_number 8041
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 30.443
_diffrn_reflns_theta_min 2.352
_diffrn_source_current 30.0
_diffrn_source_power 1.5
_diffrn_source_voltage 50.0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 11.976
_exptl_absorpt_correction_T_max 0.7460
_exptl_absorpt_correction_T_min 0.6066
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2016)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 2.323
_exptl_crystal_description prism
_exptl_crystal_F_000 1144
_exptl_crystal_size_max 0.19
_exptl_crystal_size_mid 0.18
_exptl_crystal_size_min 0.09
_refine_diff_density_max 1.649
_refine_diff_density_min -1.086
_refine_ls_abs_structure_details
;
Flack x determined using 1794 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack 0.035(9)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.903
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 205
_refine_ls_number_reflns 5306
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.903
_refine_ls_R_factor_all 0.0427
_refine_ls_R_factor_gt 0.0333
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0649
_refine_ls_wR_factor_ref 0.0676
_reflns_number_gt 4621
_reflns_number_total 5306
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file dg3086sup1.cif
_cod_data_source_block II
_cod_database_code 2023556
_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 0.209
_shelx_estimated_absorpt_t_max 0.412
_shelx_hkl_file
;
1 0 0 0.38 1.74
-1 0 0 -5.21 1.19
2 0 0 6088.27 311.66
3 0 0 -3.09 6.46
4 0 0 49.15 8.88
5 0 0 12.43 8.70
6 0 0 23.92 10.43
7 0 0 -0.08 10.40
8 0 0 2675.24 145.19
9 0 0 -14.52 13.74
10 0 0 5575.05 295.13
11 0 0 5.27 19.27
12 0 0 607.96 53.71
13 0 0 -6.64 23.66
14 0 0 21.34 27.38
0 1 0 8.58 2.37
1 -1 0 4445.01 233.22
1 1 0 4667.76 233.72
2 -1 0 3518.70 172.59
2 1 0 3185.13 173.17
3 -1 0 2319.58 120.49
3 1 0 2306.79 121.47
4 -1 0 4207.88 216.90
4 1 0 4171.41 217.91
5 -1 0 40.08 9.74
5 1 0 36.20 10.28
6 -1 0 4041.47 212.67
6 1 0 4090.69 213.72
7 -1 0 171.00 19.47
7 1 0 154.46 19.61
8 -1 0 177.45 21.98
8 1 0 181.60 22.43
9 -1 0 1504.26 86.20
9 1 0 1422.21 86.11
10 -1 0 49.37 19.16
10 1 0 54.98 20.19
11 -1 0 333.35 36.55
11 1 0 334.36 39.40
12 -1 0 967.81 68.57
12 1 0 965.77 69.63
13 -1 0 52.14 26.80
13 1 0 70.01 29.19
14 -1 0 1498.94 97.68
14 1 0 1448.83 99.67
15 1 0 11.47 30.11
0 2 0 5949.48 304.89
-1 2 0 21.79 4.26
1 2 0 20.43 5.02
2 -2 0 3272.79 170.42
2 2 0 3327.21 171.45
3 -2 0 1672.36 88.37
3 2 0 1680.06 89.79
4 -2 0 1911.30 99.69
4 2 0 1855.00 101.23
5 -2 0 4764.50 243.89
5 2 0 4644.65 245.49
6 -2 0 2559.86 132.56
6 2 0 2413.79 134.12
7 -2 0 1075.86 61.31
7 2 0 1005.26 62.38
8 -2 0 2717.37 146.24
8 2 0 2696.50 147.87
9 -2 0 55.35 17.85
9 2 0 52.62 18.01
10 -2 0 1271.78 79.41
10 2 0 1295.05 80.62
11 -2 0 213.50 29.45
11 2 0 186.99 30.37
12 -2 0 870.31 65.36
12 2 0 907.16 68.66
13 -2 0 935.34 69.44
13 2 0 874.83 71.84
14 2 0 10.59 28.51
15 2 0 731.05 72.21
0 3 0 2.72 4.95
1 3 0 4883.01 253.96
-1 3 0 4948.68 253.25
2 -3 0 3995.80 205.55
2 3 0 3958.29 206.72
3 -3 0 1021.39 55.14
3 3 0 983.82 56.65
4 -3 0 235.49 17.72
4 3 0 186.10 19.38
5 3 0 56.90 12.43
6 -3 0 158.85 17.89
6 3 0 115.28 17.84
7 -3 0 1869.25 104.75
7 3 0 1973.10 108.13
8 -3 0 663.83 45.27
8 3 0 687.74 48.77
9 -3 0 2950.65 159.91
9 3 0 2930.70 162.43
10 -3 0 254.53 29.03
10 3 0 235.16 31.31
11 -3 0 1036.29 70.62
11 3 0 1020.08 71.99
12 -3 0 851.57 64.74
12 3 0 819.57 65.84
13 -3 0 -11.41 32.20
13 3 0 36.93 27.71
14 3 0 12.17 30.02
15 3 0 106.62 37.95
16 3 0 164.06 43.34
0 4 0 267.14 19.96
-1 4 0 3591.20 183.76
1 4 0 3462.54 184.40
2 -4 0 197.37 16.53
2 4 0 196.99 17.71
3 -4 0 9661.24 491.86
3 4 0 9496.57 493.47
4 -4 0 1682.66 90.28
4 4 0 1651.87 92.48
5 -4 0 1812.96 99.02
5 4 0 1853.88 102.20
6 -4 0 291.90 24.41
6 4 0 272.23 27.35
7 -4 0 4674.24 245.68
7 4 0 4708.75 249.33
8 -4 0 72.39 16.09
8 4 0 41.49 18.34
9 -4 0 579.61 45.08
9 4 0 645.27 50.00
10 -4 0 22.80 18.69
10 4 0 17.85 20.36
11 -4 0 1910.65 111.76
11 4 0 1882.85 115.18
12 -4 0 113.83 28.91
12 4 0 55.01 28.13
13 4 0 821.66 71.29
14 4 0 54.03 33.54
15 4 0 523.60 59.38
16 4 0 26.54 37.85
0 5 0 10.79 8.20
1 5 0 4841.07 251.93
-1 5 0 4819.75 251.04
2 5 0 3515.56 188.70
-2 5 0 3644.82 187.29
3 -5 0 5036.44 262.70
3 5 0 5074.53 264.70
4 -5 0 114.04 14.22
4 5 0 100.40 16.31
5 -5 0 335.82 25.40
5 5 0 302.66 28.91
6 -5 0 33.40 11.26
6 5 0 3.35 13.03
7 -5 0 3328.62 176.91
7 5 0 3319.62 181.09
8 -5 0 1137.29 68.20
8 5 0 1124.17 72.99
9 -5 0 1939.77 107.51
9 5 0 1841.53 111.24
10 -5 0 -9.80 17.28
10 5 0 7.42 21.07
11 -5 0 714.42 56.89
11 5 0 757.85 62.15
12 5 0 115.83 31.42
13 5 0 305.66 44.09
14 5 0 37.14 32.09
15 5 0 111.81 39.91
0 6 0 144.25 16.60
1 6 0 43.36 12.01
2 6 0 1674.12 94.18
-2 6 0 1696.47 92.46
3 -6 0 2779.86 148.20
3 6 0 2772.42 150.16
4 -6 0 413.02 30.25
4 6 0 393.45 32.70
5 -6 0 4852.26 253.07
5 6 0 4818.13 256.59
6 -6 0 1156.90 67.63
6 6 0 1151.01 71.95
7 -6 0 1006.03 63.23
7 6 0 1087.66 68.51
8 -6 0 776.99 52.65
8 6 0 810.22 59.30
9 -6 0 17.66 17.51
9 6 0 0.28 19.51
10 -6 0 53.02 20.71
10 6 0 83.78 25.94
11 -6 0 219.32 32.83
11 6 0 237.12 37.48
12 6 0 343.89 45.23
13 6 0 874.83 76.40
14 6 0 56.82 35.43
15 6 0 755.57 79.58
0 7 0 5.72 10.69
-1 7 0 3257.65 175.36
1 7 0 3327.41 176.40
-2 7 0 1725.82 97.87
2 7 0 1817.12 100.04
3 -7 0 205.59 22.41
3 7 0 203.41 23.57
4 -7 0 2557.83 139.25
4 7 0 2574.65 141.91
5 -7 0 77.05 15.19
5 7 0 53.54 17.85
6 -7 0 2209.86 124.18
6 7 0 2329.14 129.48
7 -7 0 76.62 17.47
7 7 0 53.71 20.97
8 -7 0 587.44 43.26
8 7 0 468.05 47.20
9 -7 0 1408.76 81.49
9 7 0 1233.14 86.60
10 -7 0 99.42 24.03
10 7 0 83.85 28.38
11 7 0 573.00 59.75
12 7 0 659.24 64.83
13 7 0 12.21 33.05
14 7 0 672.53 74.30
15 7 0 19.68 38.73
0 8 0 9473.47 491.25
-1 8 0 10.90 12.43
1 8 0 25.31 13.26
2 8 0 1574.83 93.68
-2 8 0 1665.11 92.41
3 -8 0 615.42 46.01
3 8 0 631.22 45.55
4 -8 0 12.11 14.57
4 8 0 13.80 15.59
5 -8 0 1277.01 76.10
5 8 0 1245.41 79.61
6 -8 0 21.74 15.27
6 8 0 20.14 18.83
7 -8 0 41.55 17.42
7 8 0 62.82 22.83
8 -8 0 1741.96 99.93
8 8 0 1684.28 107.14
9 -8 0 -12.85 17.33
9 8 0 -2.23 23.14
10 8 0 2186.20 134.85
11 8 0 11.34 29.70
12 8 0 212.33 41.66
13 8 0 86.60 38.33
14 8 0 7.79 36.58
0 9 0 11.39 14.19
1 9 0 253.34 28.57
-1 9 0 249.02 28.30
2 9 0 311.33 33.02
-2 9 0 340.93 32.55
3 -9 0 196.10 27.84
3 9 0 214.17 27.80
4 -9 0 4774.65 250.66
4 9 0 4613.90 252.52
5 -9 0 41.30 19.04
5 9 0 63.61 21.32
6 -9 0 3162.53 173.97
6 9 0 3214.86 178.98
7 -9 0 22.78 17.33
7 9 0 2.35 20.74
8 -9 0 176.15 26.02
8 9 0 147.20 32.11
9 -9 0 199.37 29.95
9 9 0 218.17 37.36
10 9 0 13.38 28.20
11 9 0 66.54 33.25
12 9 0 279.93 48.08
13 9 0 31.57 36.69
14 9 0 954.39 89.89
0 10 0 2291.09 129.79
-1 10 0 96.66 20.58
1 10 0 58.06 19.40
2 10 0 1294.38 81.77
-2 10 0 1283.75 78.86
3 -10 0 156.55 27.66
3 10 0 146.61 25.73
4 -10 0 84.65 23.49
4 10 0 100.99 24.90
5 -10 0 1155.34 77.99
5 10 0 1243.74 81.26
6 -10 0 551.07 49.22
6 10 0 629.37 54.20
7 -10 0 36.56 20.60
7 10 0 29.83 24.14
8 -10 0 1133.96 73.98
8 10 0 1115.78 83.55
9 10 0 78.53 31.78
10 10 0 857.97 74.24
11 10 0 -14.04 30.02
12 10 0 320.88 52.47
13 10 0 122.73 43.33
0 11 0 -5.18 17.26
1 11 0 1907.54 110.48
-1 11 0 1777.25 107.97
-2 11 0 981.60 66.74
2 11 0 1018.55 70.16
3 -11 0 134.07 28.84
3 11 0 110.12 26.30
4 -11 0 285.18 37.04
4 11 0 315.27 38.32
5 -11 0 21.58 23.48
5 11 0 43.65 24.57
6 -11 0 294.29 37.06
6 11 0 259.27 39.65
7 -11 0 168.28 30.22
7 11 0 147.73 34.92
8 -11 0 556.28 60.80
8 11 0 511.51 59.80
9 11 0 797.47 72.45
10 11 0 151.82 40.49
11 11 0 360.39 53.49
12 11 0 516.50 64.36
0 12 0 8.18 21.15
1 12 0 370.12 44.16
-1 12 0 406.24 43.56
-2 12 0 414.88 42.74
2 12 0 359.11 43.40
3 -12 0 1543.58 102.04
3 12 0 1621.86 101.81
4 -12 0 238.82 37.98
4 12 0 239.69 37.33
5 -12 0 464.81 50.53
5 12 0 501.82 54.80
6 -12 0 264.19 38.95
6 12 0 344.30 46.19
7 -12 0 833.32 67.72
7 12 0 802.81 71.56
8 12 0 165.72 39.48
9 12 0 95.20 37.74
10 12 0 -22.63 33.26
11 12 0 447.14 60.72
0 13 0 -16.65 21.36
1 13 0 1168.91 79.95
-1 13 0 1078.46 77.31
2 -13 0 28.95 30.81
2 13 0 24.13 24.83
3 -13 0 1169.90 89.30
3 13 0 1332.09 88.04
4 -13 0 72.79 32.83
4 13 0 55.91 28.45
5 -13 0 48.32 30.80
5 13 0 1.54 27.50
6 -13 0 -4.00 27.63
6 13 0 -14.41 27.13
7 13 0 1068.33 86.20
8 13 0 39.93 35.30
9 13 0 389.92 56.78
10 13 0 -5.87 36.75
0 14 0 3.43 24.54
1 14 0 96.63 30.72
-1 14 0 68.97 28.40
2 -14 0 270.58 47.03
2 14 0 267.93 41.14
3 -14 0 785.29 78.90
3 14 0 1014.33 76.72
4 -14 0 142.74 38.66
4 14 0 172.51 38.32
5 -14 0 861.53 78.17
5 14 0 803.86 74.07
6 -14 0 182.38 48.42
6 14 0 118.12 37.54
7 14 0 360.05 52.62
8 14 0 82.45 40.45
9 14 0 -42.28 35.57
0 15 0 11.25 26.34
-1 15 0 836.20 71.36
1 15 0 908.95 74.63
2 -15 0 324.10 53.14
2 15 0 368.66 49.56
3 -15 0 19.33 37.79
3 15 0 4.04 29.99
4 -15 0 160.25 44.35
4 15 0 193.13 41.18
5 -15 0 -25.56 35.49
5 15 0 -4.02 32.04
6 15 0 164.26 43.55
7 15 0 148.29 43.57
0 16 0 832.75 75.25
1 -16 0 -9.22 39.80
1 16 0 30.79 31.77
2 -16 0 172.48 47.65
2 16 0 215.53 43.83
3 -16 0 78.23 43.82
3 16 0 73.62 35.84
4 -16 0 -2.57 39.46
4 16 0 -0.45 31.87
5 16 0 452.23 60.77
15 0 -1 333.62 47.34
14 0 -1 576.65 62.03
13 0 -1 1520.11 99.48
12 0 -1 20.54 23.36
11 0 -1 2174.28 126.85
10 0 -1 29.49 19.06
9 0 -1 34.94 17.23
8 0 -1 142.78 21.41
7 0 -1 2280.90 124.74
6 0 -1 1584.42 88.25
5 0 -1 2581.66 137.28
4 0 -1 4165.77 216.57
3 0 -1 5637.94 290.40
2 0 -1 30.10 5.91
1 0 -1 3410.83 175.22
0 0 -1 10.92 2.25
-1 0 -1 3638.55 181.43
1 0 1 3461.83 181.42
2 0 1 36.27 4.54
3 0 1 6081.95 311.84
4 0 1 4470.68 230.96
5 0 1 2788.38 146.40
6 0 1 1640.59 89.47
7 0 1 2379.10 127.86
8 0 1 141.88 18.83
9 0 1 38.88 15.40
10 0 1 28.06 16.97
11 0 1 1959.62 113.30
12 0 1 4.87 20.90
13 0 1 1455.49 93.06
16 1 -1 89.63 52.72
15 -1 -1 152.55 49.46
15 1 -1 210.90 42.33
14 -1 -1 21.38 28.92
14 1 -1 1.76 28.11
13 -1 -1 328.82 43.60
13 1 -1 386.51 44.33
12 -1 -1 623.96 57.62
12 1 -1 681.04 57.25
11 -1 -1 1682.98 101.85
11 1 -1 1675.22 102.62
10 -1 -1 1049.55 71.18
10 1 -1 1102.80 71.21
9 -1 -1 2040.98 111.86
9 1 -1 1869.67 111.57
8 -1 -1 1230.93 71.08
8 1 -1 1128.47 71.56
7 -1 -1 2360.03 129.22
7 1 -1 2396.70 130.06
6 -1 -1 267.75 22.94
6 1 -1 205.07 23.51
5 -1 -1 1621.44 91.72
5 1 -1 1764.90 93.09
4 -1 -1 137.63 14.54
3 -1 -1 2526.43 138.60
3 1 -1 2792.65 139.68
2 -1 -1 4882.50 232.56
2 1 -1 4148.67 232.69
1 -1 -1 9845.43 507.05
1 1 -1 9999.00 507.09
0 1 -1 5415.37 265.52
0 1 1 4969.21 265.86
1 1 1 9847.79 505.14
2 -1 1 4333.99 245.69
2 1 1 4965.71 247.25
-2 1 -1 5144.28 245.85
3 -1 1 3179.64 149.51
3 1 1 2609.68 150.33
4 -1 1 257.95 17.73
5 -1 1 1987.14 100.73
5 1 1 1792.40 101.37
6 -1 1 196.77 18.76
7 -1 1 2389.64 129.91
7 1 1 2467.47 131.12
8 -1 1 1115.62 68.64
8 1 1 1264.83 70.64
9 -1 1 1893.12 109.87
9 1 1 2060.64 111.64
10 -1 1 1088.36 65.58
10 1 1 982.97 66.91
11 -1 1 1653.51 99.40
11 1 1 1754.12 101.85
12 -1 1 584.11 52.03
12 1 1 660.68 53.85
13 -1 1 334.00 40.29
13 1 1 435.28 47.84
14 1 1 51.30 28.45
16 2 -1 308.72 51.58
15 2 -1 473.49 57.56
14 -2 -1 2.74 28.43
14 2 -1 64.50 32.57
13 -2 -1 883.86 70.02
13 2 -1 830.90 70.22
12 -2 -1 683.14 59.97
12 2 -1 706.67 60.10
11 -2 -1 213.71 33.70
11 2 -1 368.85 38.40
10 -2 -1 834.40 57.64
10 2 -1 702.94 56.79
9 -2 -1 871.13 57.30
9 2 -1 827.01 57.22
8 -2 -1 1066.04 68.43
8 2 -1 1203.07 70.32
7 -2 -1 455.66 36.84
7 2 -1 575.51 38.46
6 -2 -1 833.45 52.05
6 2 -1 912.73 54.24
5 -2 -1 5426.14 279.64
5 2 -1 5353.31 281.04
4 -2 -1 294.64 22.08
4 2 -1 308.01 23.14
3 -2 -1 2646.54 126.14
3 2 -1 2133.17 126.20
2 -2 -1 7552.95 395.50
2 2 -1 7846.06 396.04
1 -2 -1 3557.73 167.68
1 2 -1 2917.75 167.25
0 2 1 2309.78 123.64
0 2 -1 2446.09 123.09
-1 2 -1 3627.27 188.40
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10 7 1 266.39 38.14
11 7 1 713.96 65.10
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15 7 1 288.08 51.71
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7 0 2 4397.36 229.54
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8 1 -2 256.08 31.00
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5 1 -2 2048.28 114.97
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3 1 -2 5638.98 299.21
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0 1 -2 121.40 9.01
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8 1 2 325.69 28.13
9 -1 2 113.92 18.01
9 1 2 191.25 21.94
10 -1 2 66.12 17.24
10 1 2 85.18 19.35
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11 -2 2 844.14 55.07
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13 3 2 219.01 35.52
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4 -4 2 8085.17 416.83
4 4 2 8187.10 420.86
5 -4 2 3219.05 171.38
5 4 2 3394.68 176.27
6 -4 2 3346.58 176.27
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8 4 2 39.68 16.50
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10 4 2 46.20 20.50
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5 -5 -2 1387.04 76.72
5 5 -2 1257.49 78.01
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5 5 2 1362.03 75.70
6 -5 2 232.93 20.51
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7 -5 2 164.60 20.05
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8 -5 2 1778.76 101.14
8 5 2 1954.18 108.78
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12 5 2 143.64 32.03
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4 6 -2 1851.87 103.61
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3 6 -2 1093.53 67.22
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1 -1 -14 222.14 34.71
1 1 -14 170.57 31.26
0 -1 -14 151.58 30.55
0 1 -14 158.33 28.45
-1 -1 -14 183.44 30.53
-1 1 -14 226.00 30.52
-2 -1 -14 631.55 52.30
-2 1 -14 606.13 70.29
-3 -1 -14 18.70 20.21
10 -2 -14 385.93 61.67
10 2 -14 405.06 65.21
9 -2 -14 65.08 44.42
9 2 -14 112.31 47.14
8 -2 -14 504.05 65.08
8 2 -14 663.82 76.45
7 -2 -14 243.81 47.12
7 2 -14 241.56 48.42
6 -2 -14 252.32 45.76
6 2 -14 229.49 45.17
5 -2 -14 631.99 68.80
5 2 -14 692.96 69.02
4 -2 -14 28.06 31.61
4 2 -14 43.55 30.66
3 -2 -14 618.91 62.43
3 2 -14 627.81 59.69
2 -2 -14 836.24 68.72
2 2 -14 812.37 66.83
1 -2 -14 215.62 35.90
1 2 -14 223.50 33.76
0 -2 -14 993.01 75.12
0 2 -14 1127.26 73.20
-1 -2 -14 208.91 33.40
-1 2 -14 234.50 31.64
-2 -2 -14 743.42 59.56
-3 -2 -14 579.89 50.98
10 -3 -14 4.28 43.20
10 3 -14 33.99 44.36
9 -3 -14 624.64 72.99
9 3 -14 688.93 76.15
8 -3 -14 40.57 39.72
8 3 -14 68.36 42.09
7 -3 -14 431.80 58.14
7 3 -14 401.22 57.24
6 -3 -14 353.57 52.20
6 3 -14 245.40 46.60
5 -3 -14 195.01 42.73
5 3 -14 310.45 45.82
4 -3 -14 306.58 46.33
4 3 -14 268.08 42.16
3 -3 -14 489.31 54.57
3 3 -14 511.98 55.00
2 -3 -14 144.22 34.51
2 3 -14 86.93 29.08
1 -3 -14 1752.33 109.18
1 3 -14 1605.78 103.65
0 -3 -14 63.36 28.11
0 3 -14 99.91 25.01
-1 -3 -14 1533.50 98.66
-2 -3 -14 156.28 29.51
-3 -3 -14 372.80 44.59
-4 -3 -14 324.68 38.27
9 -4 -14 -14.53 39.58
9 4 -14 42.28 42.72
8 -4 -14 139.58 45.51
8 4 -14 155.10 46.17
7 -4 -14 634.34 68.17
7 4 -14 512.93 63.45
6 -4 -14 50.19 36.80
6 4 -14 34.18 36.30
5 -4 -14 1323.61 100.03
5 4 -14 1372.34 99.55
4 -4 -14 109.27 37.81
4 4 -14 172.09 35.89
3 -4 -14 1083.11 83.99
3 4 -14 1011.71 78.87
2 -4 -14 134.03 35.39
2 4 -14 174.23 32.87
1 -4 -14 200.69 37.48
1 4 -14 107.99 28.62
0 -4 -14 42.65 27.00
0 4 -14 70.36 24.60
-1 -4 -14 95.17 29.18
-2 -4 -14 183.64 34.26
-3 -4 -14 1083.01 78.58
-4 -4 -14 169.13 32.83
-5 -4 -14 1497.94 100.65
9 -5 -14 837.39 91.89
9 5 -14 936.63 91.75
8 -5 -14 50.15 41.66
8 5 -14 27.69 39.08
7 -5 -14 568.89 66.11
7 5 -14 421.41 57.81
6 -5 -14 25.66 36.94
6 5 -14 40.24 33.55
5 -5 -14 226.92 45.18
5 5 -14 201.11 40.38
4 -5 -14 120.15 39.34
4 5 -14 113.28 34.09
3 -5 -14 591.48 66.19
3 5 -14 530.28 56.52
2 -5 -14 10.03 29.52
2 5 -14 37.27 25.61
1 -5 -14 1003.76 84.00
1 5 -14 1276.05 80.11
0 -5 -14 151.88 35.64
-1 -5 -14 1186.71 86.23
-2 -5 -14 13.22 26.27
-3 -5 -14 520.82 57.90
-4 -5 -14 112.59 30.98
-5 -5 -14 280.84 40.07
8 -6 -14 316.95 54.71
8 6 -14 177.55 46.34
7 -6 -14 422.11 59.85
7 6 -14 319.42 53.00
6 -6 -14 71.47 40.21
6 6 -14 55.45 35.57
5 -6 -14 933.65 88.25
5 6 -14 1032.86 82.50
4 -6 -14 40.00 35.92
4 6 -14 20.02 29.15
3 -6 -14 758.63 73.13
3 6 -14 744.42 66.28
2 -6 -14 269.59 44.85
2 6 -14 339.06 41.73
1 -6 -14 168.70 38.61
0 -6 -14 257.01 42.78
-1 -6 -14 268.03 43.96
-2 -6 -14 362.09 47.60
-3 -6 -14 773.59 69.69
-4 -6 -14 22.66 29.22
-5 -6 -14 1064.22 83.19
-6 -6 -14 104.98 33.97
8 -7 -14 40.37 42.86
8 7 -14 103.38 40.99
7 -7 -14 149.36 47.58
7 7 -14 151.68 41.48
6 -7 -14 650.90 76.39
6 7 -14 683.08 71.23
5 -7 -14 17.65 39.63
5 7 -14 45.52 32.18
4 -7 -14 882.41 82.69
4 7 -14 630.54 66.03
3 -7 -14 69.69 36.67
3 7 -14 58.08 29.23
2 -7 -14 357.33 52.13
2 7 -14 335.06 41.89
1 -7 -14 424.76 55.88
0 -7 -14 165.76 42.84
-1 -7 -14 401.34 53.24
-2 -7 -14 331.59 49.03
-3 -7 -14 96.83 35.57
-4 -7 -14 674.09 70.43
-5 -7 -14 37.59 31.99
-6 -7 -14 718.52 72.53
7 -8 -14 193.85 50.95
7 8 -14 92.07 40.89
6 -8 -14 111.21 46.60
6 8 -14 117.86 40.06
5 -8 -14 99.40 45.04
5 8 -14 54.34 34.28
4 -8 -14 99.61 43.19
4 8 -14 53.00 31.13
3 -8 -14 132.11 44.71
3 8 -14 179.98 36.67
2 -8 -14 654.42 76.40
1 -8 -14 9.50 35.00
0 -8 -14 1087.66 92.25
-1 -8 -14 15.90 35.86
-2 -8 -14 674.12 73.62
-3 -8 -14 134.83 40.25
-4 -8 -14 59.19 36.81
-5 -8 -14 119.31 40.10
-6 -8 -14 139.98 41.85
-7 -8 -14 201.78 53.67
5 -9 -14 48.43 45.49
5 9 -14 6.04 33.48
4 -9 -14 582.16 72.13
4 9 -14 772.53 70.02
3 -9 -14 11.96 41.17
2 -9 -14 488.55 64.94
1 -9 -14 146.48 46.03
0 -9 -14 48.22 39.83
-1 -9 -14 114.72 42.97
-2 -9 -14 374.16 56.21
-3 -9 -14 39.80 38.26
-4 -9 -14 790.59 81.89
-5 -9 -14 93.04 41.70
3 -10 -14 120.07 48.09
2 -10 -14 696.00 78.36
1 -10 -14 60.91 44.66
0 -10 -14 798.17 88.50
-1 -10 -14 17.50 41.79
-2 -10 -14 742.12 85.37
-3 -10 -14 63.88 42.71
9 0 -15 -34.40 43.17
8 0 -15 -11.03 40.87
7 0 -15 150.23 46.78
6 0 -15 299.72 50.72
5 0 -15 1842.09 123.77
4 0 -15 658.60 68.29
3 0 -15 638.09 63.98
2 0 -15 4.55 26.18
1 0 -15 -11.39 24.63
0 0 -15 1.76 22.71
-1 0 -15 -8.78 22.41
9 -1 -15 552.74 72.50
9 1 -15 551.94 73.29
8 -1 -15 157.86 48.64
8 1 -15 179.92 50.22
7 -1 -15 248.82 50.53
7 1 -15 175.90 47.22
6 -1 -15 87.43 40.03
6 1 -15 149.15 43.39
5 -1 -15 161.57 40.23
5 1 -15 139.32 40.32
4 -1 -15 342.35 49.07
4 1 -15 310.16 46.34
3 -1 -15 172.18 38.03
3 1 -15 196.14 38.43
2 -1 -15 209.72 37.83
2 1 -15 152.07 35.35
1 -1 -15 1004.74 78.05
1 1 -15 1057.86 77.18
0 -1 -15 331.35 40.42
0 1 -15 254.57 37.08
-1 -1 -15 1025.80 76.99
-1 1 -15 1136.07 76.90
-2 -1 -15 137.33 29.42
9 -2 -15 120.13 48.77
9 2 -15 80.56 49.12
8 -2 -15 294.62 56.10
8 2 -15 357.55 59.94
7 -2 -15 282.34 51.95
7 2 -15 272.61 53.07
6 -2 -15 55.98 38.27
6 2 -15 81.15 39.91
5 -2 -15 248.84 47.05
5 2 -15 251.46 46.28
4 -2 -15 75.38 36.78
4 2 -15 149.04 37.13
3 -2 -15 333.03 47.12
3 2 -15 300.77 44.23
2 -2 -15 342.00 45.80
2 2 -15 328.11 42.24
1 -2 -15 466.93 54.21
1 2 -15 441.50 51.72
0 -2 -15 732.96 63.35
0 2 -15 734.26 60.92
-1 -2 -15 444.36 51.01
-2 -2 -15 291.23 38.46
8 -3 -15 152.72 47.35
8 3 -15 228.19 52.65
7 -3 -15 402.48 59.83
7 3 -15 440.52 60.65
6 -3 -15 512.42 62.71
6 3 -15 501.51 61.95
5 -3 -15 168.05 43.55
5 3 -15 264.21 46.96
4 -3 -15 669.52 70.79
4 3 -15 669.10 70.12
3 -3 -15 719.03 70.18
3 3 -15 712.58 67.90
2 -3 -15 343.97 47.31
2 3 -15 370.35 45.81
1 -3 -15 133.50 34.53
1 3 -15 171.19 33.15
0 -3 -15 0.91 26.94
-1 -3 -15 163.08 34.61
-2 -3 -15 379.99 44.60
-3 -3 -15 603.18 56.77
8 -4 -15 433.74 62.59
8 4 -15 444.75 63.12
7 -4 -15 300.10 55.00
7 4 -15 351.13 55.37
6 -4 -15 330.40 54.24
6 4 -15 414.50 55.83
5 -4 -15 25.44 36.16
5 4 -15 12.89 34.75
4 -4 -15 299.55 49.04
4 4 -15 288.55 46.06
3 -4 -15 265.86 47.12
3 4 -15 341.64 45.49
2 -4 -15 755.71 73.01
2 4 -15 792.63 67.34
1 -4 -15 258.27 42.66
1 4 -15 222.94 36.70
0 -4 -15 486.66 54.35
-1 -4 -15 219.31 38.77
-2 -4 -15 912.86 71.42
-3 -4 -15 363.04 44.12
-4 -4 -15 289.82 42.12
7 -5 -15 315.60 56.02
7 5 -15 247.61 50.51
6 -5 -15 592.95 68.83
6 5 -15 509.17 62.26
5 -5 -15 140.59 44.01
5 5 -15 174.51 41.01
4 -5 -15 712.31 77.34
4 5 -15 819.57 71.50
3 -5 -15 335.92 52.26
3 5 -15 367.04 47.04
2 -5 -15 545.85 60.81
2 5 -15 547.48 57.52
1 -5 -15 67.14 33.55
0 -5 -15 19.16 29.80
-1 -5 -15 69.17 31.22
-2 -5 -15 565.57 63.38
-3 -5 -15 407.05 50.06
-4 -5 -15 810.38 70.86
7 -6 -15 212.84 51.87
7 6 -15 156.99 46.29
6 -6 -15 83.76 44.33
6 6 -15 106.51 40.49
5 -6 -15 26.29 39.14
5 6 -15 52.45 35.09
4 -6 -15 56.11 39.28
4 6 -15 38.92 32.55
3 -6 -15 277.06 49.66
3 6 -15 203.87 39.55
2 -6 -15 250.96 47.34
1 -6 -15 315.06 48.77
0 -6 -15 573.09 66.57
-1 -6 -15 378.94 50.66
-2 -6 -15 352.44 49.52
-3 -6 -15 210.49 41.19
-4 -6 -15 15.56 30.57
-5 -6 -15 23.00 31.24
6 -7 -15 286.24 55.97
6 7 -15 227.62 45.51
5 -7 -15 220.29 52.02
5 7 -15 136.77 40.16
4 -7 -15 508.62 66.11
4 7 -15 591.98 64.09
3 -7 -15 193.48 49.10
3 7 -15 242.04 42.17
2 -7 -15 27.12 36.54
1 -7 -15 466.77 59.90
0 -7 -15 84.70 38.74
-1 -7 -15 494.96 58.91
-2 -7 -15 46.09 37.09
-3 -7 -15 237.81 45.50
-4 -7 -15 534.02 61.04
-5 -7 -15 145.64 39.31
5 8 -15 736.23 75.69
4 -8 -15 263.07 55.56
4 8 -15 307.61 47.11
3 -8 -15 247.11 51.55
2 -8 -15 13.18 37.75
1 -8 -15 -7.65 35.94
0 -8 -15 170.51 45.68
-1 -8 -15 -27.45 35.30
-2 -8 -15 97.21 41.12
-3 -8 -15 360.69 54.65
-4 -8 -15 296.94 50.52
2 -9 -15 108.58 46.61
1 -9 -15 894.26 88.84
0 -9 -15 625.54 72.77
-1 -9 -15 830.74 87.56
-2 -9 -15 89.38 44.42
7 0 -16 87.79 45.08
6 0 -16 285.10 53.20
5 0 -16 -26.64 34.28
4 0 -16 147.36 41.77
3 0 -16 87.73 35.74
2 0 -16 339.02 46.46
1 0 -16 811.50 67.69
0 0 -16 81.51 28.75
7 -1 -16 395.18 61.39
7 1 -16 454.95 63.66
6 -1 -16 133.67 45.58
6 1 -16 111.80 44.90
5 -1 -16 739.14 76.94
5 1 -16 627.72 68.80
4 -1 -16 231.99 44.82
4 1 -16 141.51 40.93
3 -1 -16 751.72 71.23
3 1 -16 732.10 70.99
2 -1 -16 234.96 41.74
2 1 -16 246.28 40.68
1 -1 -16 75.27 31.85
1 1 -16 80.91 31.47
0 -1 -16 211.04 37.31
0 1 -16 247.87 38.50
-1 -1 -16 57.92 28.89
7 -2 -16 360.82 58.97
7 2 -16 380.25 61.02
6 -2 -16 225.07 49.96
6 2 -16 280.90 52.21
5 -2 -16 32.84 37.68
5 2 -16 64.66 39.12
4 -2 -16 262.82 49.25
4 2 -16 404.70 53.06
3 -2 -16 377.68 51.62
3 2 -16 335.63 49.23
2 -2 -16 271.27 45.69
2 2 -16 296.33 43.60
1 -2 -16 469.08 53.68
1 2 -16 413.48 48.55
0 -2 -16 629.67 63.48
-1 -2 -16 476.00 50.43
7 -3 -16 175.75 49.53
7 3 -16 147.98 49.20
6 -3 -16 209.68 49.81
6 3 -16 211.16 48.99
5 -3 -16 66.00 39.78
5 3 -16 82.23 40.41
4 -3 -16 213.30 46.88
4 3 -16 209.60 44.93
3 -3 -16 206.50 44.17
3 3 -16 174.32 40.40
2 -3 -16 385.36 53.11
2 3 -16 533.66 54.69
1 -3 -16 258.26 43.73
0 -3 -16 553.73 62.32
-1 -3 -16 204.25 38.11
-2 -3 -16 470.05 55.54
6 -4 -16 521.76 68.24
6 4 -16 541.39 65.10
5 -4 -16 578.26 69.29
5 4 -16 721.62 74.80
4 -4 -16 484.67 62.52
4 4 -16 474.11 58.29
3 -4 -16 159.59 43.19
3 4 -16 168.61 39.36
2 -4 -16 425.43 55.29
2 4 -16 392.21 48.50
1 -4 -16 42.38 33.38
0 -4 -16 16.02 31.82
-1 -4 -16 52.98 32.45
-2 -4 -16 463.23 53.74
-3 -4 -16 234.55 41.64
6 -5 -16 147.02 48.67
6 5 -16 142.85 43.70
5 -5 -16 3.58 40.63
5 5 -16 14.54 36.06
4 -5 -16 154.44 44.76
4 5 -16 168.53 40.93
3 -5 -16 12.71 36.66
3 5 -16 15.72 31.32
2 -5 -16 638.71 68.62
1 -5 -16 326.39 50.97
0 -5 -16 515.33 59.41
-1 -5 -16 231.95 43.72
-2 -5 -16 535.74 63.10
-3 -5 -16 -6.79 28.98
5 -6 -16 105.49 46.48
5 6 -16 141.04 41.44
4 -6 -16 455.70 62.29
4 6 -16 435.52 54.94
3 -6 -16 293.89 53.87
2 -6 -16 158.23 44.75
1 -6 -16 267.43 50.14
0 -6 -16 349.44 51.63
-1 -6 -16 293.88 48.27
-2 -6 -16 161.24 40.86
-3 -6 -16 348.98 50.21
-4 -6 -16 381.41 54.07
3 -7 -16 352.02 59.32
2 -7 -16 109.54 46.41
1 -7 -16 177.04 45.59
0 -7 -16 251.23 50.18
-1 -7 -16 98.16 40.48
-2 -7 -16 204.30 44.92
-3 -7 -16 373.55 55.07
5 0 -17 83.04 42.58
4 0 -17 424.90 57.20
3 0 -17 10.01 35.10
2 0 -17 850.46 78.82
1 0 -17 -1.29 30.37
5 -1 -17 -39.36 37.31
5 1 -17 -23.52 37.93
4 -1 -17 76.01 40.79
4 1 -17 98.30 41.41
3 -1 -17 142.83 40.48
3 1 -17 139.61 40.93
2 -1 -17 570.39 61.80
2 1 -17 613.16 65.56
1 -1 -17 210.58 41.40
1 1 -17 226.42 44.34
0 -1 -17 781.99 70.21
5 -2 -17 6.54 38.81
5 2 -17 13.16 38.31
4 -2 -17 620.29 74.42
4 2 -17 655.75 69.90
3 -2 -17 267.26 49.60
3 2 -17 371.11 51.03
2 -2 -17 111.62 38.79
2 2 -17 58.21 34.53
1 -2 -17 156.04 40.17
0 -2 -17 -1.94 30.04
5 -3 -17 679.51 75.06
5 3 -17 759.79 80.27
4 -3 -17 17.65 37.64
4 3 -17 35.84 38.04
3 -3 -17 444.15 59.06
3 3 -17 496.40 58.35
2 -3 -17 59.25 37.20
1 -3 -17 31.24 34.92
0 -3 -17 840.18 76.71
-1 -3 -17 57.21 33.54
4 -4 -17 -8.43 39.06
4 4 -17 52.98 37.73
3 -4 -17 51.90 39.10
3 4 -17 14.93 42.46
2 -4 -17 53.11 38.65
1 -4 -17 1131.88 93.95
0 -4 -17 -6.39 32.59
-1 -4 -17 918.75 80.38
-2 -4 -17 44.35 39.80
3 -5 -17 404.73 59.60
2 -5 -17 53.62 39.52
1 -5 -17 16.71 36.64
0 -5 -17 212.27 46.36
-1 -5 -17 30.93 35.75
-2 -5 -17 15.12 34.62
2 0 -18 121.00 40.46
1 -1 -18 59.49 36.26
_exptl_absorpt_process_details 'SADABS 2014/5'
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_max 0.7460
_exptl_absorpt_correction_T_min 0.6066
_exptl_special_details
)
The following wavelength and cell were deduced by SADABS from the
direction cosines etc. They are given here for emergency use only:
CELL 0.71073 11.741 11.811 12.756 90.034 89.968 89.915
)
_computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 60732
_shelx_res_file
;
TITL mo_sam235_0m_a.res in P2(1)2(1)2(1)
no235.res
created by SHELXL-2018/3 at 14:51:55 on 31-Aug-2026
REM Old TITL mo_sam235_0m in P2(1)2(1)2(1)
REM SHELXT solution in P2(1)2(1)2(1)
REM R1 0.041, Rweak 0.027, Alpha 0.007, Orientation as input
REM Flack x = 0.028 ( 0.009 ) from Parsons' quotients
REM Formula found by SHELXT: C11 U O8 Rb
CELL 0.71073 11.728 11.7946 12.7517 90 90 90
ZERR 4 0.001 0.001 0.001 0 0 0
LATT -1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+X,0.5-Y,-Z
SFAC C H O Rb U
UNIT 48 84 32 4 4
L.S. 10
PLAN 5
SIZE 0.19 0.18 0.09
TEMP -153.15
CONF
LIST 6
MORE -1
BOND $H
fmap 2
acta
OMIT 2 0 10
OMIT 6 0 7
REM
REM
REM
WGHT 0.000000
FVAR 0.35591
U1 5 0.303717 0.306902 0.677806 11.00000 0.01798 0.01873 =
0.01622 -0.00042 -0.00071 -0.00032
RB1 4 0.093995 0.427162 0.409679 11.00000 0.02040 0.02112 =
0.01795 0.00093 -0.00105 -0.00161
O1 3 0.392986 0.401476 0.608905 11.00000 0.02306 0.02890 =
0.03037 0.00759 0.00334 -0.00387
O2 3 0.211653 0.214759 0.747016 11.00000 0.02125 0.02703 =
0.02135 0.00521 0.00276 -0.00286
O3 3 0.214839 0.245590 0.509539 11.00000 0.02493 0.02180 =
0.02169 -0.00394 -0.00514 0.00137
O4 3 0.362766 0.150743 0.563316 11.00000 0.02398 0.02943 =
0.02225 -0.00412 -0.00626 0.00757
O5 3 0.467960 0.196579 0.747262 11.00000 0.02738 0.03081 =
0.01571 -0.00264 -0.00311 0.00921
O6 3 0.410305 0.338549 0.842536 11.00000 0.03067 0.03198 =
0.01626 -0.00663 -0.00335 0.00500
O7 3 0.226224 0.467991 0.780178 11.00000 0.02334 0.02260 =
0.02344 -0.00252 -0.00627 0.00635
O8 3 0.136095 0.425735 0.634408 11.00000 0.02999 0.02559 =
0.02127 -0.00117 -0.00466 0.00330
C1 1 0.282836 0.162180 0.498242 11.00000 0.01872 0.02034 =
0.02395 0.00257 -0.00001 -0.00139
C2 1 0.270720 0.076809 0.412282 11.00000 0.03098 0.03214 =
0.01975 -0.00226 -0.00534 0.00562
AFIX 13
H2 2 0.346001 0.071965 0.375732 11.00000 -1.20000
AFIX 0
C3 1 0.182374 0.105788 0.330370 11.00000 0.04259 0.03405 =
0.02781 -0.00659 -0.01650 0.00497
AFIX 137
H3A 2 0.106665 0.107329 0.362863 11.00000 -1.50000
H3B 2 0.183716 0.048463 0.274751 11.00000 -1.50000
H3C 2 0.199420 0.180373 0.300348 11.00000 -1.50000
AFIX 0
C4 1 0.247568 -0.037453 0.459788 11.00000 0.07528 0.02775 =
0.04349 -0.01518 -0.00126 0.00127
AFIX 137
H4A 2 0.307276 -0.055444 0.510913 11.00000 -1.50000
H4B 2 0.247029 -0.095111 0.404453 11.00000 -1.50000
H4C 2 0.173295 -0.036341 0.494988 11.00000 -1.50000
AFIX 0
C5 1 0.468811 0.248663 0.834134 11.00000 0.01506 0.03743 =
0.02004 -0.00814 0.00308 0.00525
C6 1 0.532584 0.197554 0.925546 11.00000 0.03318 0.03605 =
0.01702 0.00369 -0.00401 0.00969
AFIX 13
H6 2 0.502984 0.118798 0.935660 11.00000 -1.20000
AFIX 0
C7 1 0.659025 0.188357 0.902215 11.00000 0.02533 0.04502 =
0.03010 -0.00846 -0.01023 0.01004
AFIX 137
H7A 2 0.670337 0.142523 0.838963 11.00000 -1.50000
H7B 2 0.697800 0.152297 0.961562 11.00000 -1.50000
H7C 2 0.690657 0.264308 0.891041 11.00000 -1.50000
AFIX 0
C8 1 0.509752 0.262261 1.025751 11.00000 0.04000 0.04831 =
0.01971 -0.00678 -0.01162 0.00919
AFIX 137
H8A 2 0.536266 0.340598 1.017902 11.00000 -1.50000
H8B 2 0.550476 0.226068 1.083913 11.00000 -1.50000
H8C 2 0.427719 0.262049 1.040375 11.00000 -1.50000
AFIX 0
C9 1 0.141741 0.482110 0.720721 11.00000 0.02066 0.02097 =
0.02198 0.00780 -0.00406 -0.00010
C10 1 0.043866 0.559862 0.752963 11.00000 0.02520 0.01731 =
0.02184 0.00463 -0.00581 0.00045
AFIX 13
H10 2 -0.002851 0.577588 0.689442 11.00000 -1.20000
AFIX 0
C11 1 -0.030839 0.496781 0.831571 11.00000 0.03477 0.03616 =
0.04448 0.01004 0.00916 0.00444
AFIX 137
H11A 2 -0.040543 0.418048 0.808694 11.00000 -1.50000
H11B 2 -0.105568 0.533678 0.835806 11.00000 -1.50000
H11C 2 0.005589 0.498083 0.900726 11.00000 -1.50000
AFIX 0
C12 1 0.086587 0.671008 0.800174 11.00000 0.02842 0.03074 =
0.04501 -0.01460 -0.00984 0.00754
AFIX 137
H12A 2 0.130384 0.654976 0.863923 11.00000 -1.50000
H12B 2 0.021362 0.719403 0.817609 11.00000 -1.50000
H12C 2 0.135431 0.709973 0.749289 11.00000 -1.50000
AFIX 0
HKLF 4
REM mo_sam235_0m_a.res in P2(1)2(1)2(1)
REM wR2 = 0.067618, GooF = S = 0.90348, Restrained GooF = 0.90348 for all data
REM R1 = 0.033253 for 4621 Fo > 4sig(Fo) and 0.042676 for all 5306 data
REM 205 parameters refined using 0 restraints
END
WGHT 0.0000 0.0000
REM Highest difference peak 1.649, deepest hole -1.086, 1-sigma level 0.175
Q1 1 0.3080 0.3109 0.7363 11.00000 0.05 1.65
Q2 1 0.3584 0.2631 0.6770 11.00000 0.05 1.62
Q3 1 0.3655 0.3390 0.6716 11.00000 0.05 1.29
Q4 1 0.2367 0.3362 0.6770 11.00000 0.05 1.19
Q5 1 0.2291 0.3072 0.6205 11.00000 0.05 1.05
;
_shelx_res_checksum 60694
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_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
U U1 0.30372(3) 0.30690(2) 0.67781(2) 0.01764(8) Uani d 1 . .
Rb Rb1 0.09399(7) 0.42716(7) 0.40968(6) 0.01982(16) Uani d 1 . .
O O1 0.3930(5) 0.4015(5) 0.6089(5) 0.0274(14) Uani d 1 . .
O O2 0.2117(5) 0.2148(5) 0.7470(4) 0.0232(13) Uani d 1 . .
O O3 0.2148(5) 0.2456(5) 0.5095(5) 0.0228(13) Uani d 1 . .
O O4 0.3628(5) 0.1507(5) 0.5633(5) 0.0252(14) Uani d 1 . .
O O5 0.4680(5) 0.1966(5) 0.7473(4) 0.0246(12) Uani d 1 . .
O O6 0.4103(5) 0.3385(5) 0.8425(4) 0.0263(14) Uani d 1 . .
O O7 0.2262(5) 0.4680(5) 0.7802(5) 0.0231(13) Uani d 1 . .
O O8 0.1361(5) 0.4257(5) 0.6344(5) 0.0256(13) Uani d 1 . .
C C1 0.2828(7) 0.1622(6) 0.4982(7) 0.0210(18) Uani d 1 . .
C C2 0.2707(8) 0.0768(8) 0.4123(7) 0.028(2) Uani d 1 . .
H H2 0.346001 0.071965 0.375732 0.033 Uiso calc 1 . .
C C3 0.1824(9) 0.1058(8) 0.3304(8) 0.035(2) Uani d 1 . .
H H3A 0.106665 0.107329 0.362863 0.052 Uiso calc 1 . .
H H3B 0.183716 0.048463 0.274751 0.052 Uiso calc 1 . .
H H3C 0.199420 0.180373 0.300348 0.052 Uiso calc 1 . .
C C4 0.2476(11) -0.0375(8) 0.4598(9) 0.049(3) Uani d 1 . .
H H4A 0.307276 -0.055444 0.510913 0.073 Uiso calc 1 . .
H H4B 0.247029 -0.095111 0.404453 0.073 Uiso calc 1 . .
H H4C 0.173295 -0.036341 0.494988 0.073 Uiso calc 1 . .
C C5 0.4688(7) 0.2487(7) 0.8341(7) 0.0242(18) Uani d 1 . .
C C6 0.5326(8) 0.1976(9) 0.9255(6) 0.0288(19) Uani d 1 . .
H H6 0.502984 0.118798 0.935660 0.035 Uiso calc 1 . .
C C7 0.6590(7) 0.1884(10) 0.9022(7) 0.033(2) Uani d 1 . .
H H7A 0.670337 0.142523 0.838963 0.050 Uiso calc 1 . .
H H7B 0.697800 0.152297 0.961562 0.050 Uiso calc 1 . .
H H7C 0.690657 0.264308 0.891041 0.050 Uiso calc 1 . .
C C8 0.5098(9) 0.2623(9) 1.0258(7) 0.036(2) Uani d 1 . .
H H8A 0.536266 0.340598 1.017902 0.054 Uiso calc 1 . .
H H8B 0.550476 0.226068 1.083913 0.054 Uiso calc 1 . .
H H8C 0.427719 0.262049 1.040375 0.054 Uiso calc 1 . .
C C9 0.1417(7) 0.4821(7) 0.7207(7) 0.0212(17) Uani d 1 . .
C C10 0.0439(7) 0.5599(6) 0.7530(7) 0.0215(17) Uani d 1 . .
H H10 -0.002851 0.577588 0.689442 0.026 Uiso calc 1 . .
C C11 -0.0308(9) 0.4968(8) 0.8316(9) 0.038(2) Uani d 1 . .
H H11A -0.040543 0.418048 0.808694 0.058 Uiso calc 1 . .
H H11B -0.105568 0.533678 0.835806 0.058 Uiso calc 1 . .
H H11C 0.005589 0.498083 0.900726 0.058 Uiso calc 1 . .
C C12 0.0866(9) 0.6710(7) 0.8002(8) 0.035(2) Uani d 1 . .
H H12A 0.130384 0.654976 0.863923 0.052 Uiso calc 1 . .
H H12B 0.021362 0.719403 0.817609 0.052 Uiso calc 1 . .
H H12C 0.135431 0.709973 0.749289 0.052 Uiso calc 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
U1 0.01798(13) 0.01873(12) 0.01622(12) -0.00032(13) -0.00071(13) -0.00042(12)
Rb1 0.0204(4) 0.0211(4) 0.0180(4) -0.0016(3) -0.0010(3) 0.0009(3)
O1 0.023(3) 0.029(3) 0.030(3) -0.004(3) 0.003(3) 0.008(3)
O2 0.021(3) 0.027(3) 0.021(3) -0.003(2) 0.003(3) 0.005(2)
O3 0.025(3) 0.022(3) 0.022(3) 0.001(3) -0.005(3) -0.004(2)
O4 0.024(3) 0.029(3) 0.022(3) 0.008(3) -0.006(3) -0.004(3)
O5 0.027(3) 0.031(3) 0.016(3) 0.009(3) -0.003(2) -0.003(3)
O6 0.031(3) 0.032(3) 0.016(3) 0.005(3) -0.003(3) -0.007(2)
O7 0.023(3) 0.023(3) 0.023(3) 0.006(2) -0.006(3) -0.003(2)
O8 0.030(3) 0.026(3) 0.021(3) 0.003(3) -0.005(3) -0.001(3)
C1 0.019(4) 0.020(4) 0.024(4) -0.001(3) 0.000(3) 0.003(3)
C2 0.031(5) 0.032(4) 0.020(4) 0.006(4) -0.005(4) -0.002(4)
C3 0.043(6) 0.034(4) 0.028(4) 0.005(4) -0.016(5) -0.007(4)
C4 0.075(8) 0.028(5) 0.043(6) 0.001(5) -0.001(6) -0.015(5)
C5 0.015(4) 0.037(5) 0.020(4) 0.005(3) 0.003(4) -0.008(4)
C6 0.033(5) 0.036(5) 0.017(4) 0.010(5) -0.004(4) 0.004(4)
C7 0.025(4) 0.045(5) 0.030(5) 0.010(5) -0.010(4) -0.008(5)
C8 0.040(6) 0.048(6) 0.020(5) 0.009(5) -0.012(5) -0.007(4)
C9 0.021(4) 0.021(4) 0.022(4) 0.000(3) -0.004(4) 0.008(3)
C10 0.025(4) 0.017(4) 0.022(4) 0.000(3) -0.006(4) 0.005(3)
C11 0.035(5) 0.036(5) 0.044(6) 0.004(4) 0.009(5) 0.010(5)
C12 0.028(5) 0.031(5) 0.045(6) 0.008(4) -0.010(5) -0.015(4)
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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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
O1 U1 Rb1 . . 75.1(2) ?
O1 U1 O2 . . 178.6(3) ?
O1 U1 O3 . . 90.2(2) ?
O1 U1 O4 . . 90.6(3) ?
O1 U1 O5 . . 92.8(2) ?
O1 U1 O6 . . 91.6(3) ?
O1 U1 O7 . . 89.7(2) ?
O1 U1 O8 . . 90.1(2) ?
O1 U1 C1 . . 91.7(3) ?
O1 U1 C5 . . 95.6(3) ?
O1 U1 C9 . . 91.9(3) ?
O2 U1 Rb1 . . 104.02(19) ?
O2 U1 O3 . . 89.8(2) ?
O2 U1 O4 . . 90.5(2) ?
O2 U1 O5 . . 88.5(2) ?
O2 U1 O6 . . 88.7(2) ?
O2 U1 O7 . . 89.1(2) ?
O2 U1 O8 . . 88.5(2) ?
O2 U1 C1 . . 88.9(2) ?
O2 U1 C5 . . 85.3(3) ?
O2 U1 C9 . . 86.7(3) ?
O3 U1 Rb1 . . 36.77(13) ?
O3 U1 C1 . . 26.4(2) ?
O3 U1 C5 . . 144.4(2) ?
O3 U1 C9 . . 95.5(2) ?
O4 U1 Rb1 . . 86.44(14) ?
O4 U1 O3 . . 52.21(19) ?
O4 U1 O5 . . 66.43(19) ?
O4 U1 O6 . . 118.47(19) ?
O4 U1 O7 . . 173.70(19) ?
O4 U1 O8 . . 121.1(2) ?
O4 U1 C1 . . 25.9(2) ?
O4 U1 C5 . . 92.5(2) ?
O4 U1 C9 . . 147.7(2) ?
O5 U1 Rb1 . . 150.39(13) ?
O5 U1 O3 . . 118.59(19) ?
O5 U1 C1 . . 92.2(2) ?
O5 U1 C5 . . 26.2(2) ?
O5 U1 C9 . . 145.5(2) ?
O6 U1 Rb1 . . 152.27(13) ?
O6 U1 O3 . . 170.55(18) ?
O6 U1 O5 . . 52.05(19) ?
O6 U1 O7 . . 67.80(19) ?
O6 U1 O8 . . 120.4(2) ?
O6 U1 C1 . . 144.3(2) ?
O6 U1 C5 . . 26.2(2) ?
O6 U1 C9 . . 93.7(2) ?
O7 U1 Rb1 . . 87.57(13) ?
O7 U1 O3 . . 121.50(19) ?
O7 U1 O5 . . 119.84(19) ?
O7 U1 C1 . . 147.8(2) ?
O7 U1 C5 . . 93.7(2) ?
O7 U1 C9 . . 26.0(2) ?
O8 U1 Rb1 . . 37.65(14) ?
O8 U1 O3 . . 68.90(19) ?
O8 U1 O5 . . 171.93(19) ?
O8 U1 O7 . . 52.61(19) ?
O8 U1 C1 . . 95.2(2) ?
O8 U1 C5 . . 145.9(2) ?
O8 U1 C9 . . 26.7(2) ?
C1 U1 Rb1 . . 61.85(16) ?
C5 U1 Rb1 . . 170.63(18) ?
C5 U1 C1 . . 118.1(2) ?
C9 U1 Rb1 . . 63.19(17) ?
C9 U1 C1 . . 121.8(2) ?
C9 U1 C5 . . 119.3(2) ?
U1 Rb1 U1 . 4_456 114.300(17) ?
U1 Rb1 U1 . 2_564 125.714(19) ?
U1 Rb1 U1 2_564 4_456 117.821(17) ?
O3 Rb1 U1 . 4_456 91.47(12) ?
O3 Rb1 U1 . 2_564 133.22(13) ?
O3 Rb1 U1 . . 31.37(11) ?
O3 Rb1 O4 . 4_456 100.01(18) ?
O3 Rb1 O5 . 4_456 100.58(17) ?
O3 Rb1 O6 . 2_564 148.61(17) ?
O3 Rb1 O7 . 2_564 102.03(17) ?
O3 Rb1 O8 . . 58.26(17) ?
O4 Rb1 U1 4_456 2_564 123.67(13) ?
O4 Rb1 U1 4_456 . 109.08(13) ?
O4 Rb1 U1 4_456 4_456 29.21(12) ?
O4 Rb1 O5 4_456 4_456 55.93(16) ?
O4 Rb1 O6 4_456 2_564 108.86(18) ?
O4 Rb1 O7 4_456 2_564 150.75(17) ?
O4 Rb1 O8 4_456 . 92.30(18) ?
O5 Rb1 U1 4_456 . 130.99(13) ?
O5 Rb1 U1 4_456 4_456 30.04(11) ?
O5 Rb1 U1 4_456 2_564 91.93(12) ?
O5 Rb1 O6 4_456 2_564 105.60(17) ?
O5 Rb1 O7 4_456 2_564 100.95(16) ?
O5 Rb1 O8 4_456 . 140.16(17) ?
O6 Rb1 U1 2_564 4_456 119.79(13) ?
O6 Rb1 U1 2_564 . 122.83(12) ?
O6 Rb1 U1 2_564 2_564 30.64(12) ?
O6 Rb1 O7 2_564 2_564 56.39(16) ?
O6 Rb1 O8 2_564 . 107.46(17) ?
O7 Rb1 U1 2_564 . 99.72(12) ?
O7 Rb1 U1 2_564 4_456 130.98(12) ?
O7 Rb1 U1 2_564 2_564 31.19(11) ?
O8 Rb1 U1 . 2_564 127.57(13) ?
O8 Rb1 U1 . 4_456 111.55(13) ?
O8 Rb1 U1 . . 31.36(12) ?
O8 Rb1 O7 . 2_564 115.64(17) ?
U1 O3 Rb1 . . 111.9(2) ?
C1 O3 U1 . . 93.4(5) ?
C1 O3 Rb1 . . 146.7(5) ?
U1 O4 Rb1 . 4_556 115.7(2) ?
C1 O4 U1 . . 95.8(5) ?
C1 O4 Rb1 . 4_556 144.4(5) ?
U1 O5 Rb1 . 4_556 114.49(19) ?
C5 O5 U1 . . 93.7(5) ?
C5 O5 Rb1 . 4_556 148.0(5) ?
U1 O6 Rb1 . 2_565 112.8(2) ?
C5 O6 U1 . . 94.3(5) ?
C5 O6 Rb1 . 2_565 146.4(6) ?
U1 O7 Rb1 . 2_565 110.7(2) ?
C9 O7 U1 . . 94.2(5) ?
C9 O7 Rb1 . 2_565 147.6(5) ?
U1 O8 Rb1 . . 111.0(2) ?
C9 O8 U1 . . 93.5(5) ?
C9 O8 Rb1 . . 148.0(5) ?
O3 C1 U1 . . 60.2(4) ?
O3 C1 C2 . . 122.9(7) ?
O4 C1 U1 . . 58.2(4) ?
O4 C1 O3 . . 118.3(7) ?
O4 C1 C2 . . 118.8(7) ?
C2 C1 U1 . . 174.1(6) ?
C1 C2 H2 . . 107.2 ?
C1 C2 C3 . . 114.8(8) ?
C1 C2 C4 . . 109.0(7) ?
C3 C2 H2 . . 107.2 ?
C4 C2 H2 . . 107.2 ?
C4 C2 C3 . . 111.0(9) ?
C2 C3 H3A . . 109.5 ?
C2 C3 H3B . . 109.5 ?
C2 C3 H3C . . 109.5 ?
H3A C3 H3B . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C2 C4 H4A . . 109.5 ?
C2 C4 H4B . . 109.5 ?
C2 C4 H4C . . 109.5 ?
H4A C4 H4B . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
O5 C5 U1 . . 60.1(4) ?
O5 C5 O6 . . 118.4(8) ?
O5 C5 C6 . . 119.0(8) ?
O6 C5 U1 . . 59.5(4) ?
O6 C5 C6 . . 122.5(8) ?
C6 C5 U1 . . 165.5(6) ?
C5 C6 H6 . . 107.4 ?
C5 C6 C7 . . 111.2(8) ?
C5 C6 C8 . . 111.3(8) ?
C7 C6 H6 . . 107.4 ?
C8 C6 H6 . . 107.4 ?
C8 C6 C7 . . 112.0(8) ?
C6 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
C6 C7 H7C . . 109.5 ?
H7A C7 H7B . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C6 C8 H8A . . 109.5 ?
C6 C8 H8B . . 109.5 ?
C6 C8 H8C . . 109.5 ?
H8A C8 H8B . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O7 C9 U1 . . 59.8(4) ?
O7 C9 O8 . . 119.1(8) ?
O7 C9 C10 . . 120.6(8) ?
O8 C9 U1 . . 59.8(4) ?
O8 C9 C10 . . 120.1(8) ?
C10 C9 U1 . . 170.3(6) ?
C9 C10 H10 . . 108.6 ?
C9 C10 C12 . . 112.0(7) ?
C11 C10 C9 . . 108.4(7) ?
C11 C10 H10 . . 108.6 ?
C11 C10 C12 . . 110.4(8) ?
C12 C10 H10 . . 108.6 ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11B . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C10 C12 H12A . . 109.5 ?
C10 C12 H12B . . 109.5 ?
C10 C12 H12C . . 109.5 ?
H12A C12 H12B . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
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
U1 Rb1 . 4.4443(9) ?
U1 O1 . 1.764(6) ?
U1 O2 . 1.768(6) ?
U1 O3 . 2.493(6) ?
U1 O4 . 2.450(6) ?
U1 O5 . 2.488(6) ?
U1 O6 . 2.473(6) ?
U1 O7 . 2.478(6) ?
U1 O8 . 2.477(6) ?
U1 C1 . 2.866(8) ?
U1 C5 . 2.863(9) ?
U1 C9 . 2.860(9) ?
Rb1 O3 . 2.866(6) ?
Rb1 O4 4_456 2.884(6) ?
Rb1 O5 4_456 2.884(6) ?
Rb1 O6 2_564 2.893(6) ?
Rb1 O7 2_564 2.950(6) ?
Rb1 O8 . 2.908(6) ?
O3 C1 . 1.275(9) ?
O4 C1 . 1.259(10) ?
O5 C5 . 1.267(10) ?
O6 C5 . 1.267(10) ?
O7 C9 . 1.259(10) ?
O8 C9 . 1.288(10) ?
C1 C2 . 1.495(11) ?
C2 H2 . 1.0000 ?
C2 C3 . 1.510(12) ?
C2 C4 . 1.502(13) ?
C3 H3A . 0.9800 ?
C3 H3B . 0.9800 ?
C3 H3C . 0.9800 ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C4 H4C . 0.9800 ?
C5 C6 . 1.510(12) ?
C6 H6 . 1.0000 ?
C6 C7 . 1.516(12) ?
C6 C8 . 1.512(12) ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 C10 . 1.526(12) ?
C10 H10 . 1.0000 ?
C10 C11 . 1.525(13) ?
C10 C12 . 1.527(11) ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
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
U1 O3 C1 O4 . . . . -4.9(8) ?
U1 O3 C1 C2 . . . . 174.2(7) ?
U1 O4 C1 O3 . . . . 5.0(8) ?
U1 O4 C1 C2 . . . . -174.1(7) ?
U1 O5 C5 O6 . . . . -12.6(8) ?
U1 O5 C5 C6 . . . . 163.3(7) ?
U1 O6 C5 O5 . . . . 12.6(8) ?
U1 O6 C5 C6 . . . . -163.1(8) ?
U1 O7 C9 O8 . . . . -7.8(8) ?
U1 O7 C9 C10 . . . . 168.7(7) ?
U1 O8 C9 O7 . . . . 7.8(8) ?
U1 O8 C9 C10 . . . . -168.8(6) ?
U1 C5 C6 C7 . . . . 145(2) ?
U1 C5 C6 C8 . . . . -89(3) ?
Rb1 O3 C1 U1 . . . . 140.4(9) ?
Rb1 O3 C1 O4 . . . . 135.5(8) ?
Rb1 O3 C1 C2 . . . . -45.4(13) ?
Rb1 O4 C1 U1 4_556 . . . -153.1(9) ?
Rb1 O4 C1 O3 4_556 . . . -148.1(7) ?
Rb1 O4 C1 C2 4_556 . . . 32.8(13) ?
Rb1 O5 C5 U1 4_556 . . . 152.4(11) ?
Rb1 O5 C5 O6 4_556 . . . 139.8(8) ?
Rb1 O5 C5 C6 4_556 . . . -44.3(15) ?
Rb1 O6 C5 U1 2_565 . . . -144.7(10) ?
Rb1 O6 C5 O5 2_565 . . . -132.0(8) ?
Rb1 O6 C5 C6 2_565 . . . 52.2(14) ?
Rb1 O7 C9 U1 2_565 . . . 141.1(10) ?
Rb1 O7 C9 O8 2_565 . . . 133.2(8) ?
Rb1 O7 C9 C10 2_565 . . . -50.2(14) ?
Rb1 O8 C9 U1 . . . . -140.7(11) ?
Rb1 O8 C9 O7 . . . . -132.9(8) ?
Rb1 O8 C9 C10 . . . . 50.5(14) ?
O3 C1 C2 C3 . . . . 8.5(12) ?
O3 C1 C2 C4 . . . . -116.7(10) ?
O4 C1 C2 C3 . . . . -172.4(8) ?
O4 C1 C2 C4 . . . . 62.4(11) ?
O5 C5 C6 C7 . . . . 62.7(12) ?
O5 C5 C6 C8 . . . . -171.7(9) ?
O6 C5 C6 C7 . . . . -121.6(10) ?
O6 C5 C6 C8 . . . . 4.1(13) ?
O7 C9 C10 C11 . . . . -78.0(10) ?
O7 C9 C10 C12 . . . . 44.0(11) ?
O8 C9 C10 C11 . . . . 98.5(9) ?
O8 C9 C10 C12 . . . . -139.4(8) ?
_cod_database_fobs_code 2023556