#------------------------------------------------------------------------------
#$Date: 2026-09-30 23:19:08 +0200 (Wed, 30 Sep 2026) $
#$Revision: 306929 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/35/2023580.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_2023580
loop_
_publ_author_name
'Miyazaki, Shogo'
'Kitase, Kosuke'
'Kawasaki, Takeshi'
'Kitazawa, Takafumi'
_publ_section_title
;
Crystal structure of (4-amino-3,5-dichloropyridine-\kN
1)dioxidobis(pentane-2,4-dionato-\k2 O,O′)uranium(VI) methanol
hemisolvate
;
_journal_coeditor_code OX2025
_journal_issue 10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 1210
_journal_page_last 1212
_journal_paper_doi 10.1107/S2056989026009618
_journal_volume 82
_journal_year 2026
_chemical_formula_iupac '[U (C5 H7 O2)2 O2 (C5 H4 Cl2 N2)], 0.5C H4 O'
_chemical_formula_moiety 'C15 H18 Cl2 N2 O6 U, 0.5(C H4 O)'
_chemical_formula_sum 'C15.5 H20 Cl2 N2 O6.5 U'
_chemical_formula_weight 647.26
_chemical_name_systematic
'(4-Amino-3,5-dichloropyridine-\kN^1^)dioxidobis(pentane-2,4-dionato-\k^2^O,O')uranium(VI) methanol hemisolvate'
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens geom
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 97.657(3)
_cell_angle_beta 91.181(3)
_cell_angle_gamma 97.175(3)
_cell_formula_units_Z 4
_cell_length_a 8.1200(13)
_cell_length_b 11.7640(19)
_cell_length_c 22.830(4)
_cell_measurement_reflns_used 1862
_cell_measurement_temperature 273(2)
_cell_measurement_theta_max 21.36
_cell_measurement_theta_min 2.34
_cell_volume 2142.9(6)
_computing_cell_refinement
;
SAINT (Bruker, 2025)
;
_computing_data_collection
;
APEX2 (Bruker, 2025)
;
_computing_data_reduction
;
SAINT (Bruker, 2025)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 273(2)
_diffrn_detector_area_resol_mean 8.336
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type 'Bruker APEXII CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0521
_diffrn_reflns_av_unetI/netI 0.1072
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 24
_diffrn_reflns_limit_l_min -27
_diffrn_reflns_number 11317
_diffrn_reflns_theta_full 25.000
_diffrn_reflns_theta_max 25.055
_diffrn_reflns_theta_min 0.901
_exptl_absorpt_coefficient_mu 7.858
_exptl_absorpt_correction_T_max 0.7452
_exptl_absorpt_correction_T_min 0.4525
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour orange
_exptl_crystal_density_diffrn 2.006
_exptl_crystal_description needle
_exptl_crystal_F_000 1220
_exptl_crystal_size_max 0.300
_exptl_crystal_size_mid 0.050
_exptl_crystal_size_min 0.050
_refine_diff_density_max 1.288
_refine_diff_density_min -1.585
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.009
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 494
_refine_ls_number_reflns 7468
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.009
_refine_ls_R_factor_all 0.1037
_refine_ls_R_factor_gt 0.0572
_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^)+(0.0894P)^2^+2.9867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1398
_refine_ls_wR_factor_ref 0.1782
_reflns_number_gt 4722
_reflns_number_total 7468
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ox2025.cif
_cod_data_source_block I
_cod_original_formula_sum 'C15.50 H20 Cl2 N2 O6.50 U'
_cod_database_code 2023580
_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 0.201
_shelx_estimated_absorpt_t_max 0.695
_shelx_hkl_file
;
1 0 0 0.50 1.00
2 0 0 1.40 1.60
3 0 0 -1.80 1.80
4 0 0 10.30 4.20
-6 0 0 1482.55 72.09
-7 0 0 75.49 23.40
-8 0 0 136.69 31.10
-9 0 0 153.98 32.80
-9 0 0 83.39 33.80
-9 1 0 504.75 53.29
-9 1 0 523.45 68.79
6 -1 0 353.06 29.60
5 -1 0 965.30 45.40
4 -1 0 62.09 11.40
3 -1 0 1982.40 70.29
2 -1 0 1159.38 42.50
1 -1 0 968.40 33.60
-1 1 0 919.41 32.90
-1 1 0 937.81 37.00
0 -1 0 137.49 6.80
0 1 0 128.79 8.60
-1 -1 0 2613.84 86.89
-2 -1 0 20.10 8.20
-3 -1 0 4513.95 153.48
-4 -1 0 26.90 11.60
-5 -1 0 62.29 17.00
-6 -1 0 81.99 21.90
-7 -1 0 428.26 44.50
-8 -1 0 2.10 18.70
-9 -1 0 312.67 45.00
-9 2 0 98.49 40.10
-9 2 0 167.98 42.50
-8 2 0 443.16 55.29
7 -2 0 -5.80 12.10
-7 2 0 -5.50 19.20
6 -2 0 902.91 46.20
5 -2 0 419.16 27.80
4 -2 0 235.18 19.40
3 -2 0 530.55 26.60
2 -2 0 6711.13 211.38
-2 2 0 6457.65 209.98
-2 2 0 6431.06 218.18
-1 2 0 604.24 29.80
-1 2 0 580.94 23.40
0 -2 0 9829.72 312.17
0 2 0 9999.00 317.17
-1 -2 0 99.59 10.70
-2 -2 0 152.58 16.10
-3 -2 0 78.79 14.10
-4 -2 0 2736.83 104.79
-5 -2 0 87.09 20.40
-6 -2 0 1236.58 66.69
-7 -2 0 -2.30 16.00
-8 -2 0 4.90 18.80
-9 -2 0 8.40 20.40
-9 3 0 107.79 34.60
-9 3 0 106.49 35.00
8 -3 0 299.77 31.90
-8 3 0 320.07 49.30
-8 3 0 295.17 45.10
7 -3 0 41.60 15.80
-7 3 0 45.50 21.70
6 -3 0 252.87 25.50
-6 3 0 215.98 30.90
5 -3 0 2315.07 89.19
-5 3 0 2419.16 97.19
-5 3 0 2305.87 106.99
4 -3 0 415.36 26.00
-4 3 0 369.06 37.80
-4 3 0 357.06 26.50
3 -3 0 2305.17 82.29
-3 3 0 2138.69 80.29
-3 3 0 2221.78 92.29
-2 3 0 372.26 20.70
-2 3 0 390.96 32.50
1 -3 0 515.45 25.40
-1 3 0 516.25 32.40
-1 3 0 518.85 20.90
0 -3 0 182.38 15.60
0 3 0 181.98 22.30
-1 -3 0 6237.88 204.38
-2 -3 0 285.07 21.70
-3 -3 0 3045.70 111.49
-4 -3 0 112.09 19.90
-5 -3 0 162.98 25.40
-6 -3 0 46.40 19.80
-7 -3 0 881.21 59.79
-8 -3 0 4.80 20.80
-9 -3 0 85.09 29.90
-9 4 0 171.68 41.80
8 -4 0 363.46 37.10
-8 4 0 301.67 50.19
-8 4 0 493.05 54.29
7 -4 0 71.59 18.20
-7 4 0 85.39 29.60
-7 4 0 35.90 20.20
6 -4 0 390.76 31.50
-6 4 0 362.96 47.70
-6 4 0 401.46 36.70
5 -4 0 537.25 34.00
-5 4 0 495.15 35.60
-5 4 0 589.84 56.09
4 -4 0 407.26 29.50
-4 4 0 392.46 41.50
-4 4 0 417.66 27.40
3 -4 0 595.44 34.90
-3 4 0 589.94 31.00
-3 4 0 633.54 46.10
-2 4 0 5039.00 161.98
-2 4 0 4927.31 177.58
1 -4 0 504.95 27.20
-1 4 0 509.45 37.70
0 -4 0 49.40 10.70
-1 -4 0 283.77 21.50
-2 -4 0 290.87 24.10
-3 -4 0 491.65 33.40
-4 -4 0 2782.92 109.79
-5 -4 0 3.70 15.60
-6 -4 0 530.65 44.60
-7 -4 0 0.70 18.30
-8 -4 0 65.79 25.70
-9 5 0 37.00 34.30
-8 5 0 420.56 58.99
7 -5 0 89.59 20.50
-7 5 0 116.29 26.30
-7 5 0 90.49 34.60
6 -5 0 183.08 25.40
-6 5 0 190.08 28.10
-6 5 0 193.78 39.40
5 -5 0 1000.40 50.29
-5 5 0 838.42 48.10
-5 5 0 1071.79 71.69
4 -5 0 344.27 33.40
-4 5 0 293.17 28.00
-4 5 0 345.37 43.10
-3 5 0 898.21 40.50
-3 5 0 949.51 57.89
2 -5 0 1664.63 68.29
-2 5 0 1686.63 57.09
-2 5 0 1614.44 77.49
1 -5 0 581.14 32.00
-1 5 0 620.54 44.80
0 -5 0 385.26 25.70
-1 -5 0 3874.81 136.69
-2 -5 0 2.00 11.10
-3 -5 0 242.38 29.00
-4 -5 0 236.08 29.90
-5 -5 0 308.67 36.10
-6 -5 0 14.10 18.90
-7 -5 0 522.65 52.99
-8 -5 0 15.50 24.60
-9 6 0 20.70 34.00
-8 6 0 84.89 39.20
7 -6 0 116.09 23.70
-7 6 0 98.19 35.80
6 -6 0 23.60 18.30
-6 6 0 36.10 31.50
5 -6 0 905.81 52.39
-5 6 0 839.02 49.20
-5 6 0 859.71 68.59
4 -6 0 652.93 45.90
-4 6 0 770.02 39.40
-4 6 0 718.13 59.79
3 -6 0 54.89 18.10
-3 6 0 46.00 22.90
2 -6 0 1758.22 73.19
-2 6 0 1703.83 85.19
1 -6 0 194.98 22.80
-1 6 0 175.98 31.50
0 -6 0 672.53 38.10
-1 -6 0 1631.94 69.79
-2 -6 0 2031.70 85.09
-3 -6 0 64.49 19.20
-4 -6 0 970.70 58.29
-5 -6 0 33.00 20.70
-6 -6 0 91.09 27.30
-7 -6 0 21.10 22.60
-8 -6 0 227.88 41.20
-8 7 0 394.86 62.39
7 -7 0 341.17 36.90
-7 7 0 253.27 48.70
6 -7 0 64.39 20.70
-6 7 0 -3.80 28.20
5 -7 0 225.78 33.00
-5 7 0 201.08 43.20
-4 7 0 513.15 56.69
3 -7 0 -13.70 14.80
-3 7 0 28.50 26.30
2 -7 0 1423.96 65.59
1 -7 0 1737.73 74.39
-1 7 0 1757.22 92.59
0 -7 0 96.99 19.20
-1 -7 0 938.11 51.29
-2 -7 0 240.88 30.30
-3 -7 0 -21.80 14.40
-4 -7 0 138.69 27.60
-5 -7 0 260.07 38.20
-6 -7 0 3.10 21.40
-7 -7 0 303.17 44.10
-8 8 0 47.90 38.20
7 -8 0 427.56 56.09
-7 8 0 448.96 64.69
6 -8 0 21.90 20.40
-6 8 0 3.40 32.60
5 -8 0 554.14 53.99
-5 8 0 594.04 66.49
4 -8 0 203.18 33.80
-4 8 0 171.68 38.90
3 -8 0 16.20 18.80
-3 8 0 43.90 30.10
2 -8 0 705.43 45.60
-2 8 0 646.44 64.89
1 -8 0 649.83 44.50
-1 8 0 681.73 65.79
0 -8 0 3.70 15.00
-1 -8 0 477.05 39.50
-2 -8 0 470.85 40.60
-3 -8 0 9.90 18.90
-4 -8 0 455.45 46.70
-5 -8 0 148.39 32.80
-6 -8 0 6.50 24.00
-7 -8 0 11.30 26.00
-8 9 0 116.79 47.30
-7 9 0 34.30 35.70
6 -9 0 25.10 23.10
-6 9 0 -8.40 32.00
5 -9 0 11.20 16.00
-5 9 0 110.29 39.30
4 -9 0 855.31 60.69
-4 9 0 651.73 69.29
3 -9 0 85.09 25.10
-3 9 0 87.99 38.90
2 -9 0 413.36 40.00
-2 9 0 307.37 52.19
1 -9 0 455.65 39.00
0 -9 0 41.60 20.40
-1 -9 0 110.69 25.40
-2 -9 0 640.34 50.19
-3 -9 0 -8.80 19.90
-4 -9 0 25.40 23.30
-5 -9 0 261.97 40.00
-6 -9 0 -13.90 23.30
-7 10 0 402.66 67.59
6 -10 0 7.00 24.30
-6 10 0 -3.00 33.90
-5 10 0 175.48 48.40
4 -10 0 114.99 31.90
-4 10 0 154.38 46.00
3 -10 0 48.60 23.80
-3 10 0 52.39 40.80
2 -10 0 18.30 19.30
-2 10 0 0.30 35.80
1 -10 0 684.63 51.79
0 -10 0 31.80 20.70
-1 -10 0 50.39 23.20
-2 -10 0 257.37 38.90
-3 -10 0 47.10 26.30
-4 -10 0 81.29 30.60
-5 -10 0 194.98 41.40
6 -11 0 61.59 31.50
-6 11 0 151.48 49.40
5 -11 0 -9.70 23.70
-5 11 0 11.70 38.30
4 -11 0 721.13 61.29
-4 11 0 591.24 76.99
3 -11 0 9.70 20.40
-3 11 0 49.80 43.70
2 -11 0 64.29 25.50
1 -11 0 98.59 28.80
0 -11 0 269.17 38.60
-1 -11 0 74.39 27.30
-2 -11 0 315.47 43.50
-3 -11 0 44.00 29.00
-4 -11 0 -4.90 25.60
5 -12 0 -10.50 24.10
-5 12 0 75.29 49.60
4 -12 0 31.40 27.10
-4 12 0 3.60 39.40
3 -12 0 386.46 48.60
-3 12 0 320.97 61.29
2 -12 0 30.80 24.10
1 -12 0 241.18 39.90
0 -12 0 49.10 27.80
-1 -12 0 -18.50 20.80
-2 -12 0 109.09 32.70
-3 -12 0 128.89 38.00
4 -13 0 84.19 32.20
-4 13 0 115.39 55.29
3 -13 0 22.30 28.00
2 -13 0 8.60 25.30
1 -13 0 -27.90 21.40
0 -13 0 197.58 40.30
-1 -13 0 19.10 26.70
-2 -13 0 237.58 46.00
-2 -13 1 16.90 27.70
-1 -13 1 113.29 35.00
0 -13 1 37.60 27.80
1 -13 1 80.29 29.40
2 -13 1 99.99 33.00
-3 13 -1 57.39 48.60
3 -13 1 13.40 26.50
-4 13 -1 44.90 48.90
4 -13 1 -15.60 24.90
-3 -12 1 11.10 28.20
-2 -12 1 6.40 26.00
-1 -12 1 51.49 28.00
0 -12 1 162.08 35.10
1 -12 1 -32.60 18.50
2 -12 1 334.67 43.50
-3 12 -1 135.89 50.99
3 -12 1 182.78 37.80
-4 12 -1 -22.50 36.60
4 -12 1 -19.30 22.10
-5 12 -1 135.29 53.59
-4 -11 1 18.60 29.20
-3 -11 1 241.98 42.20
-2 -11 1 8.10 22.60
-1 -11 1 656.83 56.09
0 -11 1 84.49 27.60
1 -11 1 -2.80 19.50
-2 11 -1 101.19 45.00
2 -11 1 14.10 21.60
-3 11 -1 331.87 59.79
3 -11 1 396.86 46.10
-4 11 -1 16.10 40.40
4 -11 1 5.60 24.20
-5 11 -1 430.86 71.79
5 -11 1 377.26 50.29
-6 11 -1 117.89 49.50
-5 -10 1 14.40 25.80
-4 -10 1 255.47 41.80
-3 -10 1 37.60 23.80
-2 -10 1 50.89 24.20
-1 -10 1 90.59 26.50
0 -10 1 932.81 59.39
1 -10 1 324.77 39.90
-2 10 -1 475.55 65.99
2 -10 1 561.04 50.69
-3 10 -1 282.07 53.79
3 -10 1 379.66 43.80
-4 10 -1 16.90 34.60
4 -10 1 36.20 23.70
-5 10 -1 35.20 37.90
5 -10 1 58.89 27.30
-6 10 -1 261.17 54.59
6 -10 1 298.07 47.40
-7 10 -1 36.70 41.50
-6 -9 1 27.20 26.20
-5 -9 1 48.20 26.50
-4 -9 1 18.00 21.00
-3 -9 1 782.32 56.99
-2 -9 1 -1.20 18.20
-1 -9 1 511.85 48.50
0 -9 1 41.20 18.70
-1 9 -1 118.49 42.20
1 -9 1 114.29 23.40
-2 9 -1 -14.40 32.60
2 -9 1 62.99 22.40
-3 9 -1 1112.59 87.19
3 -9 1 1132.09 65.79
-4 9 -1 142.09 40.20
-5 9 -1 173.28 43.70
5 -9 1 185.48 35.40
-6 9 -1 150.88 44.60
6 -9 1 95.29 28.60
-7 9 -1 19.20 36.10
-8 9 -1 5.30 40.80
-7 -8 1 -36.10 22.20
-6 -8 1 495.95 57.09
-5 -8 1 -4.30 21.30
-4 -8 1 147.29 30.30
-3 -8 1 -23.40 15.90
-2 -8 1 517.35 43.30
-1 -8 1 102.69 22.60
0 -8 1 2564.84 104.79
-1 8 -1 91.99 38.20
1 -8 1 145.99 24.80
-2 8 -1 390.66 53.29
2 -8 1 326.67 33.90
-3 8 -1 381.06 53.39
3 -8 1 475.55 45.30
-4 8 -1 275.27 46.70
4 -8 1 457.05 47.20
-5 8 -1 5.90 28.70
5 -8 1 1.10 19.20
-6 8 -1 922.81 81.79
6 -8 1 826.82 56.49
-7 8 -1 56.09 38.00
-8 8 -1 65.19 40.00
-7 -7 1 -9.30 22.70
-6 -7 1 37.00 24.10
-5 -7 1 457.35 48.00
-4 -7 1 59.09 23.10
-3 -7 1 1291.27 68.19
-2 -7 1 2.30 15.30
-1 -7 1 17.40 14.60
0 -7 1 189.58 25.30
-1 7 -1 1025.30 70.99
1 -7 1 1170.58 54.69
-2 7 -1 -3.50 22.00
2 -7 1 6.20 12.30
-3 7 -1 1849.61 97.19
-3 7 -1 1870.51 67.19
-4 7 -1 101.89 18.70
-4 7 -1 115.29 32.70
4 -7 1 103.39 25.50
-5 7 -1 93.29 35.20
5 -7 1 76.09 23.90
-6 7 -1 5.40 29.00
6 -7 1 70.29 20.30
-7 7 -1 343.77 57.39
-8 7 -1 -1.90 33.20
-8 -6 1 169.08 38.10
-7 -6 1 -23.30 20.00
-6 -6 1 492.95 49.70
-5 -6 1 168.78 30.80
-4 -6 1 -11.00 14.80
-3 -6 1 173.68 26.70
-2 -6 1 2295.57 93.99
-1 -6 1 7.10 11.60
0 -6 1 1631.64 67.99
-1 6 -1 49.10 23.60
1 -6 1 85.69 15.60
-2 6 -1 44.00 10.50
-2 6 -1 24.00 19.70
2 -6 1 63.29 15.30
-3 6 -1 57.59 23.30
-3 6 -1 18.00 12.20
3 -6 1 27.80 15.80
-4 6 -1 2141.39 84.89
-4 6 -1 2194.78 107.29
4 -6 1 2052.19 90.09
-5 6 -1 2.70 26.10
-5 6 -1 11.20 16.90
5 -6 1 13.30 16.10
-6 6 -1 779.92 71.09
-6 6 -1 779.72 63.59
6 -6 1 911.31 49.50
-7 6 -1 127.59 37.70
7 -6 1 110.79 23.30
-8 6 -1 -19.00 29.50
-9 6 -1 60.49 37.50
-8 -5 1 124.99 33.50
-7 -5 1 10.60 20.80
-6 -5 1 69.19 24.60
-5 -5 1 1020.40 61.09
-4 -5 1 22.80 17.70
-3 -5 1 1096.99 56.09
-2 -5 1 2.10 11.20
-1 -5 1 126.89 17.10
0 5 -1 286.97 32.90
0 -5 1 299.47 22.10
-1 5 -1 4904.71 176.68
-1 5 -1 4937.81 159.98
1 -5 1 4761.42 164.18
-2 5 -1 300.97 20.40
-2 5 -1 301.57 34.10
-3 5 -1 1132.29 51.19
-3 5 -1 1232.08 67.59
3 -5 1 1132.09 55.49
-4 5 -1 52.59 25.30
-4 5 -1 83.69 18.70
4 -5 1 141.09 21.60
-5 5 -1 -1.90 13.30
-5 5 -1 23.30 24.30
5 -5 1 32.10 13.90
-6 5 -1 23.00 16.90
-6 5 -1 35.90 28.80
6 -5 1 25.20 14.20
-7 5 -1 840.12 72.39
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3 1 -23 -0.60 44.70
2 1 -23 260.67 64.49
2 1 -23 372.46 40.90
1 1 -23 147.19 27.50
1 1 -23 176.08 58.59
0 1 -23 -45.20 40.20
-1 1 -23 439.76 73.09
-2 1 -23 145.79 52.19
-3 1 -23 11.90 34.80
-4 1 -23 124.89 44.90
5 0 -23 110.89 45.60
5 0 -23 153.28 39.70
4 0 -23 111.49 34.20
4 0 -23 111.09 48.30
3 0 -23 -21.90 21.30
3 0 -23 50.49 45.40
2 0 -23 79.99 26.20
2 0 -23 81.59 52.69
1 0 -23 332.47 64.69
1 0 -23 332.77 36.70
0 0 -23 9.90 17.60
0 0 -23 -67.69 39.40
-1 0 -23 122.09 51.59
-2 0 -23 185.88 50.59
-3 0 -23 -13.90 29.70
-4 0 -23 133.79 47.00
5 -1 -23 7.90 28.50
4 -1 -23 284.57 43.60
4 -1 -23 196.58 51.29
3 -1 -23 11.80 23.70
3 -1 -23 -22.90 37.70
2 -1 -23 259.67 36.40
2 -1 -23 209.98 58.79
1 -1 -23 181.88 29.70
1 -1 -23 92.69 49.30
0 -1 -23 36.40 18.70
0 -1 -23 -29.80 43.00
-1 -1 -23 102.39 46.00
-2 -1 -23 247.38 56.19
-3 -1 -23 -7.80 30.60
-4 -1 -23 50.09 42.60
4 -2 -23 61.79 31.10
3 -2 -23 38.50 41.00
3 -2 -23 74.39 28.80
2 -2 -23 -24.00 14.80
2 -2 -23 17.30 20.40
1 -2 -23 459.75 71.09
1 -2 -23 386.26 40.90
0 -2 -23 -2.50 17.80
0 -2 -23 32.00 43.60
-1 -2 -23 27.50 41.00
-2 -2 -23 227.58 51.39
-3 -2 -23 29.20 38.00
4 -3 -23 330.97 48.30
3 -3 -23 21.30 24.30
2 -3 -23 27.50 24.70
2 -3 -23 53.39 57.99
1 -3 -23 -33.20 26.00
1 -3 -23 34.80 22.20
0 -3 -23 67.19 44.80
0 -3 -23 74.79 23.80
-1 -3 -23 -17.90 35.20
-2 -3 -23 163.78 48.00
-3 -3 -23 28.40 36.80
4 -4 -23 -1.20 27.10
3 -4 -23 274.57 43.40
2 -4 -23 30.60 22.10
1 -4 -23 265.97 37.90
0 -4 -23 17.70 22.10
0 -4 -23 -30.30 19.00
-1 -4 -23 12.70 35.40
-1 -4 -23 5.00 21.30
-2 -4 -23 65.59 40.40
3 -5 -23 26.70 26.90
2 -5 -23 4.50 25.20
1 -5 -23 -19.90 21.40
0 -5 -23 204.68 36.20
-1 -5 -23 -19.10 22.70
-1 -5 -23 -54.79 17.80
0 8 -24 57.99 53.89
-1 8 -24 50.29 59.59
2 7 -24 39.40 55.89
1 7 -24 114.29 59.19
0 7 -24 -1.90 52.29
-1 7 -24 163.58 67.39
-2 7 -24 134.89 62.99
3 6 -24 17.40 54.09
-3 -6 24 19.10 31.30
2 6 -24 52.09 54.89
1 6 -24 95.29 55.39
0 6 -24 107.59 60.99
-1 6 -24 94.19 59.49
-2 6 -24 274.77 70.39
-3 6 -24 -45.50 47.80
3 5 -24 -1.50 47.60
-3 -5 24 16.60 30.30
2 5 -24 89.59 55.39
1 5 -24 40.10 54.19
0 5 -24 157.48 66.69
-1 5 -24 15.60 51.79
-2 5 -24 104.99 58.79
-3 5 -24 9.50 54.19
4 4 -24 73.89 49.70
3 4 -24 50.79 53.69
2 4 -24 -15.30 48.40
1 4 -24 334.47 72.69
0 4 -24 63.29 59.99
-1 4 -24 7.60 47.80
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-3 4 -24 145.19 59.69
-4 4 -24 -15.30 48.10
4 3 -24 93.09 54.79
4 3 -24 174.28 39.00
3 3 -24 -21.40 24.70
3 3 -24 15.60 49.10
2 3 -24 43.30 51.49
2 3 -24 -6.60 21.00
1 3 -24 62.89 56.19
0 3 -24 311.17 70.99
-1 3 -24 -12.90 45.10
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4 2 -24 -0.70 27.30
4 2 -24 -18.20 43.00
3 2 -24 427.26 48.30
3 2 -24 154.98 58.69
2 2 -24 -76.09 43.50
2 2 -24 3.00 21.30
1 2 -24 248.38 34.00
1 2 -24 312.57 72.09
0 2 -24 36.50 46.80
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4 1 -24 35.90 47.30
4 1 -24 143.99 35.00
3 1 -24 -11.90 43.10
3 1 -24 9.10 24.80
2 1 -24 82.29 54.69
2 1 -24 142.79 30.80
1 1 -24 40.70 51.79
1 1 -24 45.00 22.40
0 1 -24 425.96 73.99
-1 1 -24 -46.80 42.30
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4 0 -24 -0.60 25.10
4 0 -24 -21.70 39.50
3 0 -24 288.17 64.09
3 0 -24 400.76 46.60
2 0 -24 -55.39 42.20
2 0 -24 -0.50 21.20
1 0 -24 8.20 44.20
1 0 -24 13.30 19.90
0 0 -24 95.89 53.79
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4 -1 -24 12.20 25.50
4 -1 -24 41.40 37.60
3 -1 -24 3.70 22.90
3 -1 -24 -87.49 34.60
2 -1 -24 221.58 34.80
2 -1 -24 217.18 61.79
1 -1 -24 -73.09 39.40
1 -1 -24 -18.00 17.90
0 -1 -24 358.86 48.70
0 -1 -24 217.38 60.59
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-2 -1 -24 -36.00 32.00
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4 -2 -24 32.40 27.30
3 -2 -24 197.58 37.00
2 -2 -24 24.20 22.80
2 -2 -24 -34.40 18.00
1 -2 -24 15.00 19.60
1 -2 -24 -31.90 41.60
0 -2 -24 22.20 44.40
0 -2 -24 -17.90 18.50
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-2 -2 -24 -13.60 36.20
-3 -2 -24 109.99 45.00
3 -3 -24 8.30 24.10
2 -3 -24 311.07 41.10
1 -3 -24 -39.60 18.00
1 -3 -24 -19.80 20.20
0 -3 -24 12.90 45.20
0 -3 -24 99.49 25.10
-1 -3 -24 -22.80 34.20
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2 -4 -24 26.20 25.10
1 -4 -24 96.89 28.60
0 -4 -24 -60.79 17.40
0 -4 -24 19.90 21.80
-1 -4 -24 189.38 53.99
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2 6 -25 -8.60 48.20
1 6 -25 -18.10 49.30
0 6 -25 31.10 56.09
-1 6 -25 336.97 76.29
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2 5 -25 207.08 66.19
1 5 -25 63.19 54.29
0 5 -25 197.48 67.89
-1 5 -25 35.40 50.89
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3 4 -25 114.39 59.49
2 4 -25 48.60 50.59
1 4 -25 -54.59 48.30
0 4 -25 -55.99 48.30
-1 4 -25 362.46 74.19
-2 4 -25 -9.90 46.10
-3 4 -25 71.19 53.59
3 3 -25 1.40 50.29
3 3 -25 21.90 27.00
2 3 -25 352.16 76.19
2 3 -25 428.56 46.10
1 3 -25 -2.20 49.00
0 3 -25 -31.20 47.40
-1 3 -25 -7.80 45.10
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-3 3 -25 -91.59 39.30
3 2 -25 27.10 47.50
3 2 -25 21.10 26.70
2 2 -25 36.20 25.80
2 2 -25 28.60 50.39
1 2 -25 174.48 62.29
0 2 -25 2.50 47.50
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4 1 -25 188.58 41.20
3 1 -25 -15.60 21.50
3 1 -25 -50.89 41.90
2 1 -25 276.57 37.10
2 1 -25 281.17 66.49
1 1 -25 -76.89 40.20
1 1 -25 39.50 23.80
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3 -1 -25 6.60 23.80
2 -1 -25 73.19 52.59
2 -1 -25 49.30 26.50
1 -1 -25 71.19 50.49
1 -1 -25 90.79 25.40
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3 -2 -25 16.40 27.20
2 -2 -25 -26.50 26.50
2 -2 -25 31.50 25.20
1 -2 -25 281.67 63.29
1 -2 -25 336.77 38.80
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1 -3 -25 89.99 29.70
0 -3 -25 86.09 49.60
-1 -3 -25 -17.70 39.60
1 5 -26 45.60 58.39
0 5 -26 258.37 70.89
-1 5 -26 -8.40 48.70
2 4 -26 55.59 56.79
1 4 -26 107.29 57.49
0 4 -26 63.99 57.69
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2 3 -26 57.29 54.29
2 3 -26 58.79 31.50
1 3 -26 62.89 56.19
0 3 -26 290.27 71.69
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3 1 -26 270.07 42.60
2 1 -26 60.49 53.39
2 1 -26 37.70 25.10
1 1 -26 8.60 49.50
0 1 -26 275.97 66.89
-1 1 -26 130.19 60.19
-2 1 -26 -7.60 48.40
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2 0 -26 191.58 34.50
1 0 -26 -16.00 42.50
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-1 0 -26 -8.20 47.40
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2 -1 -26 54.19 26.60
2 -1 -26 51.89 49.80
1 -1 -26 26.40 23.70
1 -1 -26 -31.90 40.80
0 -1 -26 -16.50 45.40
-1 -1 -26 84.69 52.59
1 -2 -26 12.00 22.10
1 -2 -26 -10.80 42.50
0 -2 -26 66.69 50.69
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1 2 -27 -33.70 49.30
0 2 -27 -17.00 49.99
0 1 -27 -33.60 44.40
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 61599
_shelx_res_file
;
TITL 260210UO2acac4ami35dclPy_a.res in P-1
260210UO2acac4ami35dclPy_a.res
created by SHELXL-2019/3 at 15:59:23 on 17-Feb-2026
REM Old TITL 260210UO2acac4ami35dclPy in P-1
REM SHELXT solution in P-1
REM R1 0.121, Rweak 0.007, Alpha 0.131, Orientation as input
REM Formula found by SHELXT: C29 Cl4 N10 O9 U2
CELL 0.71073 8.1200 11.7640 22.8305 97.657 91.181 97.175
ZERR 4.000 0.0013 0.0019 0.0036 0.003 0.003 0.003
LATT 1
SFAC C H CL N O U
UNIT 62 80 8 8 26 4
TEMP 0.000
SIZE 0.05 0.05 0.30
L.S. 40
BOND $H
LIST 4
FMAP 2
PLAN 1
acta 50
htab N4 O13
htab O4 O13
bind U1 N1
WGHT 0.089400 2.986700
FVAR 0.26523
U1 6 -0.075972 0.202765 0.135589 11.00000 0.03145 0.03825 =
0.03618 0.00974 0.00127 0.00954
U2 6 0.592765 0.267543 0.679366 11.00000 0.03296 0.04114 =
0.03383 0.00555 0.00105 0.00147
CL1 3 -0.260090 0.566483 -0.012483 11.00000 0.07958 0.04416 =
0.06647 0.01313 -0.00087 0.02145
CL2 3 -0.072812 0.179968 -0.134099 11.00000 0.10112 0.05251 =
0.04629 0.00285 0.00638 0.01661
CL3 3 0.410354 0.371660 0.432977 11.00000 0.16315 0.05428 =
0.05394 0.01483 -0.02591 0.00024
CL4 3 0.210519 -0.062506 0.479905 11.00000 0.07615 0.05672 =
0.07399 -0.00248 -0.00225 -0.01314
O1 5 -0.299892 0.306306 0.147379 11.00000 0.07222 0.05250 =
0.05376 0.01539 -0.00313 0.01920
O2 5 -0.177508 0.196156 0.231979 11.00000 0.04906 0.08167 =
0.04611 0.02894 0.01985 0.03655
O3 5 0.126967 0.146409 0.070442 11.00000 0.06156 0.12252 =
0.04351 0.03441 0.01244 0.06529
O4 5 0.118174 0.113899 0.187226 11.00000 0.05804 0.06058 =
0.03581 0.01264 0.00514 0.02678
O5 5 0.052804 0.334041 0.156513 11.00000 0.03151 0.05245 =
0.04942 0.01240 -0.00555 -0.00554
O6 5 -0.216157 0.071892 0.112370 11.00000 0.04186 0.05195 =
0.06797 0.01512 -0.01562 -0.00270
O7 5 0.317271 0.170610 0.680947 11.00000 0.02300 0.10383 =
0.03434 -0.00146 0.00170 -0.01574
O8 5 0.523970 0.254337 0.777745 11.00000 0.02329 0.07766 =
0.04638 0.01072 0.00551 -0.00773
O9 5 0.773718 0.335708 0.611948 11.00000 0.05046 0.08203 =
0.03718 0.01771 -0.00053 -0.01723
O10 5 0.835840 0.349332 0.732051 11.00000 0.07471 0.05169 =
0.03385 -0.00143 -0.01112 0.00538
O11 5 0.509670 0.400005 0.683346 11.00000 0.02482 0.06824 =
0.04411 0.00010 0.00074 0.01882
O12 5 0.669708 0.133851 0.671124 11.00000 0.03631 0.04940 =
0.04855 0.00028 -0.00662 0.00884
O13 5 0.171186 0.255887 0.309379 11.00000 0.11118 0.05904 =
0.05436 -0.00378 -0.01736 0.02522
AFIX 83
H13A 2 0.183582 0.220844 0.276568 11.00000 -1.50000
AFIX 0
N1 4 -0.151091 0.276089 0.034975 11.00000 0.07220 0.04589 =
0.02666 0.00797 -0.00781 0.01430
N2 4 -0.196307 0.415811 -0.122018 11.00000 0.06717 0.06443 =
0.03872 0.01715 0.00027 0.02050
AFIX 93
H2A 2 -0.223235 0.484251 -0.121929 11.00000 -1.20000
H2B 2 -0.178388 0.375064 -0.154870 11.00000 -1.20000
AFIX 0
N3 4 0.461635 0.212118 0.573373 11.00000 0.02673 0.05056 =
0.04009 0.01030 -0.00130 -0.00023
N4 4 0.240946 0.123906 0.403748 11.00000 0.03681 0.09103 =
0.06786 -0.01122 -0.01434 -0.00600
AFIX 93
H4A 2 0.192622 0.054843 0.392658 11.00000 -1.20000
H4B 2 0.247552 0.174049 0.379433 11.00000 -1.20000
AFIX 0
C1 1 -0.521598 0.417098 0.171430 11.00000 0.05140 0.07980 =
0.05453 -0.00115 -0.01594 0.03391
AFIX 137
H1A 2 -0.479718 0.458898 0.140364 11.00000 -1.50000
H1B 2 -0.542183 0.470803 0.205143 11.00000 -1.50000
H1C 2 -0.623226 0.369133 0.157891 11.00000 -1.50000
AFIX 0
C2 1 -0.395348 0.342383 0.188546 11.00000 0.02087 0.04970 =
0.06809 0.00529 0.00723 0.01783
C3 1 -0.382095 0.315929 0.246227 11.00000 0.02653 0.08860 =
0.04935 0.01068 0.01199 0.03157
AFIX 43
H3 2 -0.454533 0.345263 0.273633 11.00000 -1.20000
AFIX 0
C4 1 -0.265748 0.247426 0.265792 11.00000 0.03790 0.05715 =
0.07255 0.01572 0.00882 0.01229
C5 1 -0.276653 0.218085 0.327214 11.00000 0.11860 0.11411 =
0.04101 0.01952 0.03064 0.01508
AFIX 133
H5A 2 -0.239528 0.144113 0.328599 11.00000 -1.50000
H5B 2 -0.389715 0.215231 0.339026 11.00000 -1.50000
H5C 2 -0.207743 0.276005 0.353594 11.00000 -1.50000
AFIX 0
C6 1 0.359550 0.128975 0.019604 11.00000 0.04838 0.09368 =
0.06914 0.02455 0.02187 0.02451
AFIX 137
H6A 2 0.311161 0.064752 -0.008436 11.00000 -1.50000
H6B 2 0.475550 0.123918 0.025816 11.00000 -1.50000
H6C 2 0.346675 0.199962 0.004630 11.00000 -1.50000
AFIX 0
C7 1 0.276652 0.126388 0.075343 11.00000 0.05065 0.06436 =
0.03786 0.00331 0.02006 0.02812
C8 1 0.340957 0.097323 0.126691 11.00000 0.01874 0.05854 =
0.04820 0.01302 0.00076 0.00885
AFIX 43
H8 2 0.450623 0.082188 0.125337 11.00000 -1.20000
AFIX 0
C9 1 0.270901 0.087818 0.177075 11.00000 0.03645 0.02753 =
0.04415 -0.00143 -0.00056 0.00559
C10 1 0.345864 0.043662 0.229037 11.00000 0.03577 0.06484 =
0.06506 -0.00064 -0.00569 0.02185
AFIX 137
H10A 2 0.464783 0.056066 0.227780 11.00000 -1.50000
H10B 2 0.309247 -0.037543 0.227428 11.00000 -1.50000
H10C 2 0.311422 0.084274 0.265077 11.00000 -1.50000
AFIX 0
C11 1 -0.192752 0.383730 0.034911 11.00000 0.03533 0.04127 =
0.04384 0.00687 0.00316 0.01219
AFIX 43
H11 2 -0.211588 0.427538 0.070574 11.00000 -1.20000
AFIX 0
C12 1 -0.207614 0.429114 -0.016414 11.00000 0.01916 0.04755 =
0.03631 0.01423 -0.00223 0.00902
C13 1 -0.182501 0.373377 -0.071814 11.00000 0.05181 0.04150 =
0.04151 0.00759 -0.00356 -0.00082
C14 1 -0.131705 0.261911 -0.069405 11.00000 0.12184 0.03816 =
0.02789 0.00298 0.00524 0.01439
C15 1 -0.116895 0.219903 -0.016015 11.00000 0.09395 0.03599 =
0.04265 0.00810 -0.01762 0.01968
AFIX 43
H15 2 -0.080721 0.147893 -0.016260 11.00000 -1.20000
AFIX 0
C16 1 0.070214 0.052379 0.691955 11.00000 0.05536 0.03119 =
0.08406 0.01304 -0.01432 -0.01223
AFIX 137
H16A 2 -0.004761 0.107794 0.687329 11.00000 -1.50000
H16B 2 0.024962 0.000684 0.718434 11.00000 -1.50000
H16C 2 0.085255 0.009033 0.654175 11.00000 -1.50000
AFIX 0
C17 1 0.242260 0.117192 0.718007 11.00000 0.01311 0.04237 =
0.05473 0.01356 0.00603 -0.00063
C18 1 0.282163 0.122692 0.775533 11.00000 0.00901 0.06226 =
0.05519 0.00740 0.00926 0.00327
AFIX 43
H18 2 0.214904 0.076400 0.797827 11.00000 -1.20000
AFIX 0
C19 1 0.418163 0.193474 0.803970 11.00000 0.11373 0.04327 =
0.03585 0.01890 0.02517 0.04381
C20 1 0.437348 0.204535 0.871132 11.00000 0.19272 0.06801 =
0.04050 0.02675 0.00453 0.00428
AFIX 137
H20A 2 0.330356 0.188052 0.887446 11.00000 -1.50000
H20B 2 0.485116 0.281822 0.886510 11.00000 -1.50000
H20C 2 0.508652 0.150696 0.881731 11.00000 -1.50000
AFIX 0
C21 1 1.002134 0.369920 0.550681 11.00000 0.06081 0.13505 =
0.06364 0.02104 0.03133 0.00668
AFIX 137
H21A 2 0.949076 0.307644 0.522452 11.00000 -1.50000
H21B 2 1.120097 0.368481 0.551083 11.00000 -1.50000
H21C 2 0.977506 0.442287 0.539904 11.00000 -1.50000
AFIX 0
C22 1 0.938723 0.356302 0.611459 11.00000 0.04586 0.05195 =
0.06028 0.02412 0.01098 0.00170
C23 1 1.041589 0.371439 0.660301 11.00000 0.02253 0.05897 =
0.06347 0.02504 0.01255 0.00292
AFIX 43
H23 2 1.154888 0.383396 0.654058 11.00000 -1.20000
AFIX 0
C24 1 0.995771 0.370995 0.718716 11.00000 0.02215 0.03422 =
0.08335 0.01564 0.01111 0.00790
C25 1 1.125620 0.407307 0.766329 11.00000 0.05339 0.04360 =
0.07045 0.01112 0.00255 0.01254
AFIX 137
H25A 2 1.227502 0.379869 0.753856 11.00000 -1.50000
H25B 2 1.090938 0.375416 0.801336 11.00000 -1.50000
H25C 2 1.142609 0.490181 0.774666 11.00000 -1.50000
AFIX 0
C26 1 0.378216 0.106871 0.554016 11.00000 0.09538 0.03733 =
0.03904 0.00836 0.00831 0.01432
AFIX 43
H26 2 0.374501 0.051136 0.579440 11.00000 -1.20000
AFIX 0
C27 1 0.298785 0.076060 0.499848 11.00000 0.08671 0.05297 =
0.03141 -0.00110 -0.00285 0.01757
C28 1 0.305449 0.153158 0.458491 11.00000 0.08739 0.03751 =
0.04512 -0.00115 -0.02547 -0.00579
C29 1 0.395354 0.264806 0.478109 11.00000 0.10748 0.05103 =
0.02996 0.01396 -0.02163 0.01881
C30 1 0.466336 0.290801 0.534678 11.00000 0.02834 0.05482 =
0.06189 -0.01059 -0.00590 0.00905
AFIX 43
H30 2 0.519497 0.365208 0.546750 11.00000 -1.20000
AFIX 0
C31 1 0.187482 0.375677 0.306215 11.00000 0.11815 0.11692 =
0.09127 0.01463 -0.02670 0.03658
AFIX 133
H31A 2 0.093427 0.393203 0.284540 11.00000 -1.50000
H31B 2 0.287289 0.397940 0.286492 11.00000 -1.50000
H31C 2 0.192820 0.417418 0.345460 11.00000 -1.50000
REM
REM 260210UO2acac4ami35dclPy_a.hkl
REM
AFIX 0
HKLF 4
REM 260210UO2acac4ami35dclPy_a.res in P-1
REM wR2 = 0.1782, GooF = S = 1.009, Restrained GooF = 1.009 for all data
REM R1 = 0.0572 for 4722 Fo > 4sig(Fo) and 0.1037 for all 7468 data
REM 494 parameters refined using 0 restraints
END
WGHT 0.0851 0.0000
REM Highest difference peak 1.288, deepest hole -1.585, 1-sigma level 0.236
Q1 1 0.7185 0.3191 0.6908 11.00000 0.05 1.29
;
_shelx_res_checksum 26794
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 -0.07597(7) 0.20276(5) 0.13559(3) 0.0344(2) Uani d 1 . .
U U2 0.59276(7) 0.26754(5) 0.67937(3) 0.0362(2) Uani d 1 . .
Cl Cl1 -0.2601(6) 0.5665(4) -0.0125(2) 0.0618(13) Uani d 1 . .
Cl Cl2 -0.0728(7) 0.1800(4) -0.1341(2) 0.0664(14) Uani d 1 . .
Cl Cl3 0.4104(9) 0.3717(5) 0.4330(2) 0.091(2) Uani d 1 . .
Cl Cl4 0.2105(7) -0.0625(4) 0.4799(2) 0.0719(15) Uani d 1 . .
O O1 -0.2999(16) 0.3063(10) 0.1474(5) 0.058(3) Uani d 1 . .
O O2 -0.1775(14) 0.1962(11) 0.2320(5) 0.054(3) Uani d 1 . .
O O3 0.1270(15) 0.1464(13) 0.0704(5) 0.069(4) Uani d 1 . .
O O4 0.1182(14) 0.1139(10) 0.1872(5) 0.049(3) Uani d 1 . .
O O5 0.0528(12) 0.3340(9) 0.1565(5) 0.045(3) Uani d 1 . .
O O6 -0.2162(13) 0.0719(10) 0.1124(5) 0.054(3) Uani d 1 . .
O O7 0.3173(12) 0.1706(12) 0.6809(5) 0.057(3) Uani d 1 . .
O O8 0.5240(12) 0.2543(11) 0.7777(5) 0.050(3) Uani d 1 . .
O O9 0.7737(15) 0.3357(11) 0.6119(5) 0.058(3) Uani d 1 . .
O O10 0.8358(15) 0.3493(10) 0.7321(5) 0.054(3) Uani d 1 . .
O O11 0.5097(12) 0.4000(10) 0.6833(5) 0.045(3) Uani d 1 . .
O O12 0.6697(13) 0.1339(9) 0.6711(5) 0.045(3) Uani d 1 . .
O O13 0.1712(19) 0.2559(12) 0.3094(6) 0.075(4) Uani d 1 . .
H H13A 0.183582 0.220844 0.276568 0.112 Uiso calc 1 . .
N N1 -0.1511(18) 0.2761(12) 0.0350(6) 0.048(4) Uani d 1 . .
N N2 -0.1963(18) 0.4158(13) -0.1220(6) 0.055(4) Uani d 1 . .
H H2A -0.223235 0.484251 -0.121929 0.066 Uiso calc 1 . .
H H2B -0.178388 0.375064 -0.154870 0.066 Uiso calc 1 . .
N N3 0.4616(15) 0.2121(12) 0.5734(6) 0.039(3) Uani d 1 . .
N N4 0.2409(17) 0.1239(15) 0.4037(7) 0.069(5) Uani d 1 . .
H H4A 0.192622 0.054843 0.392658 0.082 Uiso calc 1 . .
H H4B 0.247552 0.174049 0.379433 0.082 Uiso calc 1 . .
C C1 -0.522(2) 0.4171(17) 0.1714(8) 0.061(6) Uani d 1 . .
H H1A -0.479718 0.458898 0.140364 0.091 Uiso calc 1 . .
H H1B -0.542183 0.470803 0.205143 0.091 Uiso calc 1 . .
H H1C -0.623226 0.369133 0.157891 0.091 Uiso calc 1 . .
C C2 -0.3953(18) 0.3424(15) 0.1885(8) 0.045(4) Uani d 1 . .
C C3 -0.3821(19) 0.3159(17) 0.2462(8) 0.053(5) Uani d 1 . .
H H3 -0.454533 0.345263 0.273633 0.063 Uiso calc 1 . .
C C4 -0.266(2) 0.2474(16) 0.2658(9) 0.055(5) Uani d 1 . .
C C5 -0.277(3) 0.218(2) 0.3272(8) 0.090(8) Uani d 1 . .
H H5A -0.239528 0.144113 0.328599 0.135 Uiso calc 1 . .
H H5B -0.389715 0.215231 0.339026 0.135 Uiso calc 1 . .
H H5C -0.207743 0.276005 0.353594 0.135 Uiso calc 1 . .
C C6 0.360(2) 0.1290(19) 0.0196(9) 0.068(6) Uani d 1 . .
H H6A 0.311161 0.064752 -0.008436 0.101 Uiso calc 1 . .
H H6B 0.475550 0.123918 0.025816 0.101 Uiso calc 1 . .
H H6C 0.346675 0.199962 0.004630 0.101 Uiso calc 1 . .
C C7 0.277(2) 0.1264(16) 0.0753(7) 0.049(5) Uani d 1 . .
C C8 0.3410(18) 0.0973(14) 0.1267(7) 0.041(4) Uani d 1 . .
H H8 0.450623 0.082188 0.125337 0.049 Uiso calc 1 . .
C C9 0.2709(19) 0.0878(13) 0.1771(7) 0.037(4) Uani d 1 . .
C C10 0.346(2) 0.0437(16) 0.2290(8) 0.055(5) Uani d 1 . .
H H10A 0.464783 0.056066 0.227780 0.082 Uiso calc 1 . .
H H10B 0.309247 -0.037543 0.227428 0.082 Uiso calc 1 . .
H H10C 0.311422 0.084274 0.265077 0.082 Uiso calc 1 . .
C C11 -0.1928(18) 0.3837(14) 0.0349(7) 0.039(4) Uani d 1 . .
H H11 -0.211588 0.427538 0.070574 0.047 Uiso calc 1 . .
C C12 -0.2076(16) 0.4291(13) -0.0164(7) 0.033(4) Uani d 1 . .
C C13 -0.183(2) 0.3734(14) -0.0718(7) 0.045(4) Uani d 1 . .
C C14 -0.132(3) 0.2619(15) -0.0694(7) 0.062(6) Uani d 1 . .
C C15 -0.117(2) 0.2199(15) -0.0160(8) 0.057(5) Uani d 1 . .
H H15 -0.080721 0.147893 -0.016260 0.068 Uiso calc 1 . .
C C16 0.070(2) 0.0524(14) 0.6920(9) 0.058(5) Uani d 1 . .
H H16A -0.004761 0.107794 0.687329 0.087 Uiso calc 1 . .
H H16B 0.024962 0.000684 0.718434 0.087 Uiso calc 1 . .
H H16C 0.085255 0.009033 0.654175 0.087 Uiso calc 1 . .
C C17 0.2423(17) 0.1172(13) 0.7180(8) 0.036(4) Uani d 1 . .
C C18 0.2822(17) 0.1227(15) 0.7755(8) 0.042(4) Uani d 1 . .
H H18 0.214904 0.076400 0.797827 0.051 Uiso calc 1 . .
C C19 0.418(3) 0.1935(16) 0.8040(8) 0.060(6) Uani d 1 . .
C C20 0.437(4) 0.2045(19) 0.8711(9) 0.100(9) Uani d 1 . .
H H20A 0.330356 0.188052 0.887446 0.150 Uiso calc 1 . .
H H20B 0.485116 0.281822 0.886510 0.150 Uiso calc 1 . .
H H20C 0.508652 0.150696 0.881731 0.150 Uiso calc 1 . .
C C21 1.002(3) 0.370(2) 0.5507(9) 0.086(7) Uani d 1 . .
H H21A 0.949076 0.307644 0.522452 0.129 Uiso calc 1 . .
H H21B 1.120097 0.368481 0.551083 0.129 Uiso calc 1 . .
H H21C 0.977506 0.442287 0.539904 0.129 Uiso calc 1 . .
C C22 0.939(2) 0.3563(15) 0.6115(8) 0.051(5) Uani d 1 . .
C C23 1.0416(19) 0.3714(15) 0.6603(8) 0.047(4) Uani d 1 . .
H H23 1.154888 0.383396 0.654058 0.056 Uiso calc 1 . .
C C24 0.9958(18) 0.3710(13) 0.7187(9) 0.045(4) Uani d 1 . .
C C25 1.126(2) 0.4073(15) 0.7663(8) 0.055(5) Uani d 1 . .
H H25A 1.227502 0.379869 0.753856 0.082 Uiso calc 1 . .
H H25B 1.090938 0.375416 0.801336 0.082 Uiso calc 1 . .
H H25C 1.142609 0.490181 0.774666 0.082 Uiso calc 1 . .
C C26 0.378(2) 0.1069(15) 0.5540(8) 0.056(5) Uani d 1 . .
H H26 0.374501 0.051136 0.579440 0.068 Uiso calc 1 . .
C C27 0.299(3) 0.0761(16) 0.4998(8) 0.057(5) Uani d 1 . .
C C28 0.305(3) 0.1532(15) 0.4585(8) 0.059(5) Uani d 1 . .
C C29 0.395(3) 0.2648(16) 0.4781(8) 0.062(6) Uani d 1 . .
C C30 0.4663(19) 0.2908(16) 0.5347(8) 0.050(5) Uani d 1 . .
H H30 0.519497 0.365208 0.546750 0.060 Uiso calc 1 . .
C C31 0.187(3) 0.376(2) 0.3062(11) 0.107(9) Uani d 1 . .
H H31A 0.093427 0.393203 0.284540 0.161 Uiso calc 1 . .
H H31B 0.287289 0.397940 0.286492 0.161 Uiso calc 1 . .
H H31C 0.192820 0.417418 0.345460 0.161 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 0.0314(3) 0.0383(4) 0.0362(4) 0.0095(3) 0.0013(3) 0.0097(3)
U2 0.0330(3) 0.0411(4) 0.0338(4) 0.0015(3) 0.0011(3) 0.0055(3)
Cl1 0.080(3) 0.044(3) 0.066(3) 0.021(2) -0.001(3) 0.013(2)
Cl2 0.101(4) 0.053(3) 0.046(3) 0.017(3) 0.006(3) 0.003(2)
Cl3 0.163(6) 0.054(3) 0.054(3) 0.000(4) -0.026(4) 0.015(3)
Cl4 0.076(3) 0.057(3) 0.074(4) -0.013(3) -0.002(3) -0.002(3)
O1 0.072(9) 0.052(8) 0.054(8) 0.019(7) -0.003(7) 0.015(6)
O2 0.049(7) 0.082(9) 0.046(7) 0.037(7) 0.020(6) 0.029(7)
O3 0.062(8) 0.123(12) 0.044(8) 0.065(9) 0.012(6) 0.034(8)
O4 0.058(8) 0.061(8) 0.036(7) 0.027(6) 0.005(6) 0.013(6)
O5 0.032(6) 0.052(7) 0.049(7) -0.006(5) -0.006(5) 0.012(6)
O6 0.042(7) 0.052(8) 0.068(9) -0.003(6) -0.016(6) 0.015(6)
O7 0.023(6) 0.104(10) 0.034(7) -0.016(6) 0.002(5) -0.001(6)
O8 0.023(6) 0.078(9) 0.046(7) -0.008(6) 0.006(5) 0.011(6)
O9 0.050(8) 0.082(9) 0.037(7) -0.017(7) -0.001(6) 0.018(6)
O10 0.075(9) 0.052(8) 0.034(7) 0.005(7) -0.011(6) -0.001(5)
O11 0.025(5) 0.068(8) 0.044(7) 0.019(5) 0.001(5) 0.000(6)
O12 0.036(6) 0.049(7) 0.049(7) 0.009(5) -0.007(5) 0.000(5)
O13 0.111(12) 0.059(9) 0.054(9) 0.025(9) -0.017(8) -0.004(7)
N1 0.072(10) 0.046(9) 0.027(8) 0.014(8) -0.008(7) 0.008(6)
N2 0.067(10) 0.064(10) 0.039(9) 0.020(8) 0.000(8) 0.017(8)
N3 0.027(7) 0.051(9) 0.040(8) 0.000(6) -0.001(6) 0.010(7)
N4 0.037(9) 0.091(13) 0.068(12) -0.006(8) -0.014(8) -0.011(10)
C1 0.051(11) 0.080(14) 0.055(12) 0.034(11) -0.016(9) -0.001(10)
C2 0.021(8) 0.050(11) 0.068(13) 0.018(7) 0.007(8) 0.005(9)
C3 0.027(9) 0.089(14) 0.049(12) 0.032(9) 0.012(8) 0.011(10)
C4 0.038(10) 0.057(12) 0.073(14) 0.012(9) 0.009(10) 0.016(10)
C5 0.12(2) 0.11(2) 0.041(13) 0.015(17) 0.031(13) 0.020(13)
C6 0.048(11) 0.094(16) 0.069(14) 0.025(11) 0.022(10) 0.025(12)
C7 0.051(11) 0.064(12) 0.038(10) 0.028(9) 0.020(8) 0.003(9)
C8 0.019(8) 0.059(11) 0.048(11) 0.009(7) 0.001(7) 0.013(8)
C9 0.036(9) 0.028(8) 0.044(10) 0.006(7) -0.001(8) -0.001(7)
C10 0.036(10) 0.065(13) 0.065(13) 0.022(9) -0.006(9) -0.001(10)
C11 0.035(9) 0.041(10) 0.044(10) 0.012(7) 0.003(7) 0.007(8)
C12 0.019(7) 0.048(10) 0.036(9) 0.009(7) -0.002(6) 0.014(7)
C13 0.052(11) 0.042(10) 0.042(11) -0.001(8) -0.004(8) 0.008(8)
C14 0.122(18) 0.038(10) 0.028(10) 0.014(11) 0.005(11) 0.003(8)
C15 0.094(15) 0.036(10) 0.043(11) 0.020(10) -0.018(10) 0.008(8)
C16 0.055(11) 0.031(10) 0.084(15) -0.012(8) -0.014(10) 0.013(9)
C17 0.013(7) 0.042(9) 0.055(11) -0.001(6) 0.006(7) 0.014(8)
C18 0.009(7) 0.062(12) 0.055(12) 0.003(7) 0.009(7) 0.007(9)
C19 0.114(18) 0.043(11) 0.036(10) 0.044(12) 0.025(11) 0.019(8)
C20 0.19(3) 0.068(15) 0.040(13) 0.004(17) 0.005(15) 0.027(11)
C21 0.061(13) 0.14(2) 0.064(14) 0.007(14) 0.031(11) 0.021(14)
C22 0.046(11) 0.052(11) 0.060(13) 0.002(9) 0.011(9) 0.024(9)
C23 0.023(8) 0.059(12) 0.063(13) 0.003(8) 0.013(8) 0.025(9)
C24 0.022(8) 0.034(9) 0.083(14) 0.008(7) 0.011(9) 0.016(9)
C25 0.053(11) 0.044(11) 0.070(13) 0.013(9) 0.003(10) 0.011(9)
C26 0.095(15) 0.037(10) 0.039(11) 0.014(10) 0.008(10) 0.008(8)
C27 0.087(14) 0.053(12) 0.031(10) 0.018(11) -0.003(10) -0.001(9)
C28 0.087(15) 0.038(10) 0.045(11) -0.006(10) -0.025(11) -0.001(9)
C29 0.107(17) 0.051(12) 0.030(10) 0.019(11) -0.022(10) 0.014(8)
C30 0.028(9) 0.055(11) 0.062(13) 0.009(8) -0.006(8) -0.011(10)
C31 0.12(2) 0.12(2) 0.09(2) 0.037(19) -0.027(17) 0.015(17)
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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
O5 U1 O6 . . 177.0(5) ?
O5 U1 O1 . . 87.5(5) ?
O6 U1 O1 . . 90.0(5) ?
O5 U1 O3 . . 88.3(5) ?
O6 U1 O3 . . 92.9(5) ?
O1 U1 O3 . . 144.5(4) ?
O5 U1 O4 . . 87.1(4) ?
O6 U1 O4 . . 95.9(5) ?
O1 U1 O4 . . 143.6(4) ?
O3 U1 O4 . . 71.2(4) ?
O5 U1 O2 . . 93.4(5) ?
O6 U1 O2 . . 87.2(5) ?
O1 U1 O2 . . 70.4(4) ?
O3 U1 O2 . . 145.1(4) ?
O4 U1 O2 . . 74.0(4) ?
O5 U1 N1 . . 89.1(5) ?
O6 U1 N1 . . 88.6(5) ?
O1 U1 N1 . . 70.0(4) ?
O3 U1 N1 . . 74.6(4) ?
O4 U1 N1 . . 145.7(4) ?
O2 U1 N1 . . 140.2(4) ?
O12 U2 O11 . . 176.5(5) ?
O12 U2 O9 . . 91.5(5) ?
O11 U2 O9 . . 87.4(5) ?
O12 U2 O10 . . 88.9(4) ?
O11 U2 O10 . . 93.8(5) ?
O9 U2 O10 . . 73.2(4) ?
O12 U2 O8 . . 92.6(5) ?
O11 U2 O8 . . 90.0(5) ?
O9 U2 O8 . . 150.0(4) ?
O10 U2 O8 . . 77.1(4) ?
O12 U2 O7 . . 89.9(5) ?
O11 U2 O7 . . 88.8(5) ?
O9 U2 O7 . . 138.9(4) ?
O10 U2 O7 . . 147.9(4) ?
O8 U2 O7 . . 70.9(4) ?
O12 U2 N3 . . 88.0(5) ?
O11 U2 N3 . . 88.6(5) ?
O9 U2 N3 . . 70.1(4) ?
O10 U2 N3 . . 143.1(4) ?
O8 U2 N3 . . 139.7(4) ?
O7 U2 N3 . . 68.8(4) ?
C2 O1 U1 . . 139.3(11) ?
C4 O2 U1 . . 138.9(12) ?
C7 O3 U1 . . 135.9(11) ?
C9 O4 U1 . . 134.6(10) ?
C17 O7 U2 . . 132.9(10) ?
C19 O8 U2 . . 136.4(12) ?
C22 O9 U2 . . 133.1(11) ?
C24 O10 U2 . . 135.0(11) ?
C31 O13 H13A . . 109.5 ?
C15 N1 C11 . . 117.3(14) ?
C15 N1 U1 . . 120.9(11) ?
C11 N1 U1 . . 120.4(10) ?
C13 N2 H2A . . 120.0 ?
C13 N2 H2B . . 120.0 ?
H2A N2 H2B . . 120.0 ?
C26 N3 C30 . . 115.9(14) ?
C26 N3 U2 . . 122.9(11) ?
C30 N3 U2 . . 121.2(11) ?
C28 N4 H4A . . 120.0 ?
C28 N4 H4B . . 120.0 ?
H4A N4 H4B . . 120.0 ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
O1 C2 C3 . . 122.5(14) ?
O1 C2 C1 . . 116.3(16) ?
C3 C2 C1 . . 121.2(15) ?
C2 C3 C4 . . 124.5(15) ?
C2 C3 H3 . . 117.8 ?
C4 C3 H3 . . 117.8 ?
O2 C4 C3 . . 122.4(17) ?
O2 C4 C5 . . 118.3(17) ?
C3 C4 C5 . . 118.2(17) ?
C4 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C4 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C7 C6 H6A . . 109.5 ?
C7 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C7 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
O3 C7 C8 . . 121.9(15) ?
O3 C7 C6 . . 111.4(16) ?
C8 C7 C6 . . 126.5(15) ?
C9 C8 C7 . . 129.6(15) ?
C9 C8 H8 . . 115.2 ?
C7 C8 H8 . . 115.2 ?
C8 C9 O4 . . 122.4(15) ?
C8 C9 C10 . . 125.7(14) ?
O4 C9 C10 . . 111.9(14) ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
N1 C11 C12 . . 121.1(15) ?
N1 C11 H11 . . 119.4 ?
C12 C11 H11 . . 119.4 ?
C11 C12 C13 . . 125.0(15) ?
C11 C12 Cl1 . . 118.1(12) ?
C13 C12 Cl1 . . 116.9(12) ?
N2 C13 C12 . . 125.9(16) ?
N2 C13 C14 . . 122.1(16) ?
C12 C13 C14 . . 111.9(15) ?
C15 C14 C13 . . 120.9(16) ?
C15 C14 Cl2 . . 118.7(14) ?
C13 C14 Cl2 . . 120.2(13) ?
N1 C15 C14 . . 123.6(16) ?
N1 C15 H15 . . 118.2 ?
C14 C15 H15 . . 118.2 ?
C17 C16 H16A . . 109.5 ?
C17 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C17 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
O7 C17 C18 . . 127.7(15) ?
O7 C17 C16 . . 111.4(15) ?
C18 C17 C16 . . 120.3(15) ?
C17 C18 C19 . . 123.9(16) ?
C17 C18 H18 . . 118.1 ?
C19 C18 H18 . . 118.1 ?
O8 C19 C18 . . 123.8(17) ?
O8 C19 C20 . . 117(2) ?
C18 C19 C20 . . 118.9(19) ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C22 C21 H21A . . 109.5 ?
C22 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C22 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
O9 C22 C23 . . 124.6(16) ?
O9 C22 C21 . . 113.0(16) ?
C23 C22 C21 . . 122.3(16) ?
C22 C23 C24 . . 127.0(15) ?
C22 C23 H23 . . 116.5 ?
C24 C23 H23 . . 116.5 ?
O10 C24 C23 . . 121.0(16) ?
O10 C24 C25 . . 120.3(16) ?
C23 C24 C25 . . 118.4(15) ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
N3 C26 C27 . . 124.9(16) ?
N3 C26 H26 . . 117.6 ?
C27 C26 H26 . . 117.6 ?
C26 C27 C28 . . 120.8(18) ?
C26 C27 Cl4 . . 119.4(14) ?
C28 C27 Cl4 . . 119.4(14) ?
N4 C28 C27 . . 122.7(17) ?
N4 C28 C29 . . 122.2(17) ?
C27 C28 C29 . . 115.0(16) ?
C30 C29 C28 . . 120.6(16) ?
C30 C29 Cl3 . . 118.5(15) ?
C28 C29 Cl3 . . 120.8(13) ?
N3 C30 C29 . . 122.8(17) ?
N3 C30 H30 . . 118.6 ?
C29 C30 H30 . . 118.6 ?
O13 C31 H31A . . 109.5 ?
O13 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
O13 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 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 O5 . 1.757(10) ?
U1 O6 . 1.807(11) ?
U1 O1 . 2.313(12) ?
U1 O3 . 2.341(11) ?
U1 O4 . 2.373(10) ?
U1 O2 . 2.373(11) ?
U1 N1 . 2.645(13) ?
U2 O12 . 1.752(11) ?
U2 O11 . 1.766(11) ?
U2 O9 . 2.302(11) ?
U2 O10 . 2.321(11) ?
U2 O8 . 2.346(11) ?
U2 O7 . 2.384(10) ?
U2 N3 . 2.591(13) ?
Cl1 C12 . 1.713(15) ?
Cl2 C14 . 1.762(18) ?
Cl3 C29 . 1.723(18) ?
Cl4 C27 . 1.696(19) ?
O1 C2 . 1.292(19) ?
O2 C4 . 1.22(2) ?
O3 C7 . 1.272(19) ?
O4 C9 . 1.332(17) ?
O7 C17 . 1.245(18) ?
O8 C19 . 1.26(2) ?
O9 C22 . 1.33(2) ?
O10 C24 . 1.341(18) ?
O13 C31 . 1.41(3) ?
O13 H13A . 0.8200 ?
N1 C15 . 1.31(2) ?
N1 C11 . 1.351(19) ?
N2 C13 . 1.32(2) ?
N2 H2A . 0.8600 ?
N2 H2B . 0.8600 ?
N3 C26 . 1.35(2) ?
N3 C30 . 1.36(2) ?
N4 C28 . 1.33(2) ?
N4 H4A . 0.8600 ?
N4 H4B . 0.8600 ?
C1 C2 . 1.51(2) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C2 C3 . 1.40(2) ?
C3 C4 . 1.42(2) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.49(3) ?
C5 H5A . 0.9600 ?
C5 H5B . 0.9600 ?
C5 H5C . 0.9600 ?
C6 C7 . 1.45(2) ?
C6 H6A . 0.9600 ?
C6 H6B . 0.9600 ?
C6 H6C . 0.9600 ?
C7 C8 . 1.37(2) ?
C8 C9 . 1.31(2) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.50(2) ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
C11 C12 . 1.36(2) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.38(2) ?
C13 C14 . 1.43(2) ?
C14 C15 . 1.38(2) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.57(2) ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
C17 C18 . 1.34(2) ?
C18 C19 . 1.39(3) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.52(2) ?
C20 H20A . 0.9600 ?
C20 H20B . 0.9600 ?
C20 H20C . 0.9600 ?
C21 C22 . 1.51(2) ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 C23 . 1.36(2) ?
C23 C24 . 1.39(2) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.48(2) ?
C25 H25A . 0.9600 ?
C25 H25B . 0.9600 ?
C25 H25C . 0.9600 ?
C26 C27 . 1.37(2) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.39(2) ?
C28 C29 . 1.43(2) ?
C29 C30 . 1.38(2) ?
C30 H30 . 0.9300 ?
C31 H31A . 0.9600 ?
C31 H31B . 0.9600 ?
C31 H31C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N4 H4B O13 . 0.86 2.09 2.90(2) 156.6 yes