#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:37:17 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292828 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/30/7133062.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7133062
loop_
_publ_author_name
'Shohel, Mohammad'
'Nyman, May'
_publ_section_title
;
 Uranyl-Tc(VII)/Tc(V) hybrid clusters.
;
_journal_issue                   45
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5820
_journal_page_last               5823
_journal_paper_doi               10.1039/d4cc01726a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C8 H12 Na2 O30 Tc2 U4'
_chemical_formula_sum            'C8 H12 Na2 O30 Tc2 U4'
_chemical_formula_weight         1782.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-02-11 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.061(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.2356(8)
_cell_length_b                   8.1216(3)
_cell_length_c                   15.0053(7)
_cell_measurement_reflns_used    5109
_cell_measurement_temperature    223.00(10)
_cell_measurement_theta_max      76.8850
_cell_measurement_theta_min      3.2210
_cell_volume                     1695.39(16)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      223.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  28.00   0.50    8.00    --  -47.14  19.00-180.00  102
  2  ω   -120.00 -52.00   0.50    8.00    --  -47.14 -19.00   0.00  136
  3  ω   -119.00 -85.00   0.50    8.00    --  -47.14 -77.00  90.00   68
  4  ω    -70.00  25.00   0.50    8.00    --  -47.14  77.00 120.00  190
  5  ω    -10.00  24.00   0.50    8.00    --  -47.14  19.00  30.00   68
  6  ω   -119.00 -93.00   0.50    8.00    --  -47.14 -77.00  60.00   52
  7  ω    -27.00  -2.00   0.50    8.00    --   47.14 -19.00 -90.00   50
  8  ω     55.00  94.00   0.50    8.00    --   47.14-125.00-150.00   78
  9  ω   -157.00-116.00   0.50   10.50    --  -86.25-125.00-120.00   82
 10  ω   -157.00-102.00   0.50   10.50    --  -86.25 -45.00 120.00  110
 11  ω     35.00 105.00   0.50   10.50    --  107.75 -77.00 150.00  140
 12  ω     98.00 177.00   0.50   10.50    --  107.75  15.00  30.00  158
 13  ω    100.00 178.00   0.50   10.50    --  107.75  30.00-150.00  156
 14  ω     80.00 105.00   0.50   10.50    --  107.75 -77.00 -90.00   50
 15  ω     40.00  67.00   0.50   10.50    --  107.75 -61.00-120.00   54
 16  ω     73.00 105.00   0.50   10.50    --  107.75 -77.00  30.00   64
 17  ω    135.00 178.00   0.50   10.50    --  107.75  30.00  60.00   86
 18  ω     38.00  66.00   0.50   10.50    --  107.75 -61.00  60.00   56
 19  ω     36.00  70.00   0.50   10.50    --  107.75 -61.00-150.00   68
 20  ω     36.00  77.00   0.50   10.50    --  107.75 -77.00 -30.00   82
 21  ω     77.00 105.00   0.50   10.50    --  107.75 -94.00-120.00   56
 22  ω     36.00  66.00   0.50   10.50    --  107.75 -77.00  30.00   60
 23  ω     79.00 106.00   0.50   10.50    --  107.75 -94.00 -30.00   54
 24  ω     35.00  66.00   0.50   10.50    --  107.75 -61.00 -90.00   62
 25  ω     42.00  75.00   0.50   10.50    --  107.75 -94.00 -30.00   66
 26  ω    111.00 175.00   0.50   10.50    --  107.75  15.00 -30.00  128
 27  ω     43.00  70.00   0.50   10.50    --  107.75 -61.00-180.00   54
 28  ω     46.00  76.00   0.50   10.50    --  107.75 -77.00 -90.00   60
 29  ω     45.00  72.00   0.50   10.50    --  107.75 -77.00-120.00   54
 30  ω    116.00 176.00   0.50   10.50    --  107.75  15.00 -90.00  120
 31  ω     60.00  86.00   0.50   10.50    --  107.75 -77.00-180.00   52
 32  ω     84.00 131.00   0.50   10.50    --  107.75 -88.00 139.01   94
 33  ω     37.00  99.00   0.50   10.50    --  107.75 -77.00  90.00  124
 34  ω     38.00  71.00   0.50   10.50    --  107.75 -61.00 150.00   66
 35  ω     74.00 105.00   0.50   10.50    --  107.75 -94.00 -90.00   62
 36  ω     41.00  78.00   0.50   10.50    --  107.75 -87.00  21.89   74
 37  ω     86.00 122.00   0.50   10.50    --  107.75 -87.00  21.89   72
 38  ω     37.00  64.00   0.50   10.50    --  107.75 -61.00 120.00   54
 39  ω     35.00  69.00   0.50   10.50    --  107.75 -61.00  30.00   68
 40  ω     67.00 105.00   0.50   10.50    --  107.75 -94.00 120.00   76
 41  ω    110.00 161.00   0.50   10.50    --  107.75  45.00 120.00  102
 42  ω    127.00 167.00   0.50   10.50    --  107.75  45.00-180.00   80
 43  ω     85.00 112.00   0.50   10.50    --  107.75 -88.00   4.91   54
 44  ω     76.00 106.00   0.50   10.50    --  107.75 -94.00   0.00   60
 45  ω     39.00  64.00   0.50   10.50    --  107.75 -88.00   4.91   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0935481000
_diffrn_orient_matrix_UB_12      0.0445351000
_diffrn_orient_matrix_UB_13      0.0105937000
_diffrn_orient_matrix_UB_21      -0.0122421000
_diffrn_orient_matrix_UB_22      0.1523208000
_diffrn_orient_matrix_UB_23      -0.0652621000
_diffrn_orient_matrix_UB_31      -0.0579356000
_diffrn_orient_matrix_UB_32      -0.1040059000
_diffrn_orient_matrix_UB_33      -0.0909437000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1678
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         3.225
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    60.650
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.491
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         9.150
_refine_diff_density_min         -5.439
_refine_diff_density_rms         0.667
_refine_ls_extinction_coef       0.00016(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1341P)²+30.9071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1884
_refine_ls_wR_factor_ref         0.1926
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1538
_reflns_number_total             1678
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01726a2.cif
_cod_data_source_block           utc_3_thinplate_150815_auto
_cod_depositor_comments
'Adding full bibliography for 7133061--7133065.cif.'
_cod_original_cell_volume        1695.39(15)
_cod_database_code               7133062
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'U2 Tc O15 C4 Na H6'
_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.
;
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.485(6)
 0.515(6)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3. Others
 Fixed Sof: H5A(0.5) H5B(0.5) H5C(0.5) O00G(0.375) H1A(0.5) H1B(0.5) H1C(0.5)
 O2(0.125)
4.a Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C1(H1A,H1B,H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.201
_oxdiff_exptl_absorpt_empirical_full_min 0.465
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U001 U -0.12190(5) 0.500000 0.50063(6) 0.0208(4) Uani 1 2 d S T P . .
U002 U 0.10166(6) 0.500000 0.75127(5) 0.0297(4) Uani 1 2 d S T P . .
Tc03 Tc 0.3339(2) 0.500000 1.0078(2) 0.0857(14) Uani 1 2 d S T P . .
C5 C 0.612(4) 0.500000 0.234(4) 0.090(16) Uiso 1 2 d S . P . .
H5A H 0.569295 0.582959 0.240464 0.135 Uiso 0.5 1 calc R U P A -1
H5B H 0.582042 0.392580 0.226090 0.135 Uiso 0.5 1 calc R U P A -1
H5C H 0.625275 0.524461 0.177340 0.135 Uiso 0.5 1 calc R U P A -1
O00B O 0.0370(13) 0.500000 0.5927(14) 0.038(4) Uani 1 2 d S T P . .
O00C O 0.2205(15) 0.500000 0.3983(14) 0.040(5) Uani 1 2 d S T P . .
O00D O 0.3039(14) 0.500000 0.5979(14) 0.034(4) Uani 1 2 d S T P . .
O00E O -0.1269(9) 0.281(2) 0.4986(11) 0.042(4) Uani 1 1 d . . . . .
O00F O 0.2201(12) 0.500000 0.6883(12) 0.043(6) Uani 1 2 d S T P . .
O00G O 0.070(3) 0.500000 0.312(3) 0.041(9) Uiso 0.75 2 d S . P . .
O00H O 0.1038(12) 0.719(3) 0.7558(10) 0.057(5) Uani 1 1 d . . . . .
O00I O -0.5473(13) 0.500000 0.3779(13) 0.034(4) Uani 1 2 d S T P . .
O00J O 0.2524(15) 0.500000 0.8872(15) 0.056(6) Uani 1 2 d S T P . .
O00K O 0.0639(18) 0.500000 0.8950(16) 0.060(6) Uani 1 2 d S T P . .
C00M C 0.158(2) 0.500000 0.322(2) 0.042(7) Uiso 1 2 d S . P . .
O1 O 0.406(2) 0.317(4) 1.027(2) 0.132(10) Uiso 1 1 d . . . . .
O13 O 0.272(4) 0.500000 1.079(4) 0.143(17) Uiso 1 2 d S . P . .
C3 C 0.304(2) 0.500000 0.684(2) 0.034(6) Uiso 1 2 d S . P . .
C1 C 0.179(3) 0.500000 0.228(3) 0.067(11) Uiso 1 2 d S . P . .
H1A H 0.135940 0.422806 0.181040 0.101 Uiso 0.5 1 calc R U P B -1
H1B H 0.244801 0.467600 0.245325 0.101 Uiso 0.5 1 calc R U P B -1
H1C H 0.168123 0.609594 0.200045 0.101 Uiso 0.5 1 calc R U P B -1
Na4 Na 0.3853(7) 0.500000 0.4989(7) 0.029(2) Uiso 1 2 d S . P . .
O2 O 0.068(7) 0.500000 0.282(8) 0.04(2) Uiso 0.25 2 d S . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tc Tc 0.0057 3.0049 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
U001 U001 U002 61.66(3) 5_566 . ?
O00B U001 U001 34.2(5) 5_566 5_566 ?
O00B U001 U001 34.5(5) . 5_566 ?
O00B U001 U002 27.2(5) . . ?
O00B U001 U002 95.8(5) 5_566 . ?
O00B U001 O00B 68.6(8) . 5_566 ?
O00B U001 O00C 178.7(6) 5_566 5_566 ?
O00B U001 O00C 112.7(7) . 5_566 ?
O00B U001 O00D 113.7(6) 5_566 5_566 ?
O00B U001 O00D 177.7(7) . 5_566 ?
O00B U001 O00F 63.1(6) 5_566 5_566 ?
O00B U001 O00F 131.7(7) . 5_566 ?
O00B U001 O00G 63.6(10) . 5_566 ?
O00B U001 O00G 132.2(10) 5_566 5_566 ?
O00B U001 C00M 158.3(8) 5_566 5_566 ?
O00B U001 C00M 89.6(8) . 5_566 ?
O00B U001 C3 157.1(8) . 5_566 ?
O00B U001 C3 88.5(7) 5_566 5_566 ?
O00C U001 U001 147.1(5) 5_566 5_566 ?
O00C U001 U002 85.5(5) 5_566 . ?
O00C U001 O00D 65.0(6) 5_566 5_566 ?
O00C U001 O00F 115.6(6) 5_566 5_566 ?
O00C U001 O00G 49.1(9) 5_566 5_566 ?
O00C U001 C00M 23.0(8) 5_566 5_566 ?
O00C U001 C3 90.2(7) 5_566 5_566 ?
O00D U001 U001 147.8(4) 5_566 5_566 ?
O00D U001 U002 150.5(4) 5_566 . ?
O00D U001 O00F 50.6(6) 5_566 5_566 ?
O00D U001 O00G 114.1(9) 5_566 5_566 ?
O00D U001 C00M 88.1(7) 5_566 5_566 ?
O00D U001 C3 25.2(7) 5_566 5_566 ?
O00E U001 U001 92.1(4) 6_565 5_566 ?
O00E U001 U001 92.1(4) . 5_566 ?
O00E U001 U002 91.8(4) . . ?
O00E U001 U002 91.8(4) 6_565 . ?
O00E U001 O00B 92.2(4) 6_565 . ?
O00E U001 O00B 91.2(4) . 5_566 ?
O00E U001 O00B 91.2(4) 6_565 5_566 ?
O00E U001 O00B 92.2(4) . . ?
O00E U001 O00C 88.8(4) 6_565 5_566 ?
O00E U001 O00C 88.8(4) . 5_566 ?
O00E U001 O00D 87.8(4) . 5_566 ?
O00E U001 O00D 87.8(4) 6_565 5_566 ?
O00E U001 O00E 175.5(8) 6_565 . ?
O00E U001 O00F 88.8(5) . 5_566 ?
O00E U001 O00F 88.8(5) 6_565 5_566 ?
O00E U001 O00G 90.6(5) . 5_566 ?
O00E U001 O00G 90.6(5) 6_565 5_566 ?
O00E U001 C00M 89.6(5) 6_565 5_566 ?
O00E U001 C00M 89.6(5) . 5_566 ?
O00E U001 C3 88.1(4) 6_565 5_566 ?
O00E U001 C3 88.1(4) . 5_566 ?
O00F U001 U001 97.2(4) 5_566 5_566 ?
O00F U001 U002 158.9(4) 5_566 . ?
O00F U001 C00M 138.7(7) 5_566 5_566 ?
O00F U001 C3 25.4(7) 5_566 5_566 ?
O00G U001 U001 98.0(8) 5_566 5_566 ?
O00G U001 U002 36.3(8) 5_566 . ?
O00G U001 O00F 164.8(9) 5_566 5_566 ?
O00G U001 C00M 26.1(10) 5_566 5_566 ?
O00G U001 C3 139.4(10) 5_566 5_566 ?
C00M U001 U001 124.1(6) 5_566 5_566 ?
C00M U001 U002 62.4(6) 5_566 . ?
C00M U001 C3 113.3(7) 5_566 5_566 ?
C3 U001 U001 122.6(5) 5_566 5_566 ?
C3 U001 U002 175.7(5) 5_566 . ?
U001 U002 U001 56.79(2) . 5_566 ?
O00B U002 U001 28.2(5) . . ?
O00B U002 U001 28.6(5) . 5_566 ?
O00B U002 O00F 68.9(6) . . ?
O00B U002 O00G 68.3(10) . 5_566 ?
O00B U002 O00J 142.2(8) . . ?
O00B U002 O00K 143.1(8) . . ?
O00B U002 O2 79(3) . 5_566 ?
O00F U002 U001 97.1(4) . . ?
O00F U002 U001 40.3(4) . 5_566 ?
O00F U002 O00G 137.2(10) . 5_566 ?
O00F U002 O00J 73.3(7) . . ?
O00F U002 O00K 148.0(7) . . ?
O00F U002 O2 148(3) . 5_566 ?
O00G U002 U001 96.9(9) 5_566 5_566 ?
O00G U002 U001 40.1(9) 5_566 . ?
O00G U002 O00K 74.9(11) 5_566 . ?
O00G U002 O2 10(2) 5_566 5_566 ?
O00H U002 U001 91.8(4) . . ?
O00H U002 U001 91.8(4) 6_565 . ?
O00H U002 U001 91.7(5) . 5_566 ?
O00H U002 U001 91.7(5) 6_565 5_566 ?
O00H U002 O00B 92.0(4) 6_565 . ?
O00H U002 O00B 92.0(4) . . ?
O00H U002 O00F 90.6(6) 6_565 . ?
O00H U002 O00F 90.6(6) . . ?
O00H U002 O00G 90.9(6) 6_565 5_566 ?
O00H U002 O00G 90.9(6) . 5_566 ?
O00H U002 O00H 176.0(9) 6_565 . ?
O00H U002 O00J 88.3(5) 6_565 . ?
O00H U002 O00J 88.3(5) . . ?
O00H U002 O00K 88.5(6) 6_565 . ?
O00H U002 O00K 88.5(6) . . ?
O00H U002 O2 90.5(6) 6_565 5_566 ?
O00H U002 O2 90.5(6) . 5_566 ?
O00J U002 U001 170.4(6) . . ?
O00J U002 U001 113.6(6) . 5_566 ?
O00J U002 O00G 149.5(11) . 5_566 ?
O00J U002 O00K 74.6(8) . . ?
O00J U002 O2 139(3) . 5_566 ?
O00K U002 U001 171.7(6) . 5_566 ?
O00K U002 U001 114.9(6) . . ?
O2 U002 U001 107(2) 5_566 5_566 ?
O2 U002 U001 50(2) 5_566 . ?
O2 U002 O00K 64(3) 5_566 . ?
O00J Tc03 O1 107.4(11) . 6_565 ?
O00J Tc03 O1 107.4(11) . . ?
O1 Tc03 O1 112(2) . 6_565 ?
O13 Tc03 O00J 108(2) . . ?
O13 Tc03 O1 111.0(13) . . ?
O13 Tc03 O1 111.0(14) . 6_565 ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C5 H5A 109.5 5_666 . ?
C3 C5 H5B 109.5 5_666 . ?
C3 C5 H5C 109.5 5_666 . ?
U001 O00B U001 111.4(8) . 5_566 ?
U002 O00B U001 124.0(8) . 5_566 ?
U002 O00B U001 124.6(10) . . ?
C00M O00C U001 98(2) . 5_566 ?
C00M O00C Na4 151(2) . . ?
Na4 O00C U001 110.8(8) . 5_566 ?
C3 O00D U001 97.8(16) . 5_566 ?
C3 O00D Na4 150.4(18) . . ?
Na4 O00D U001 111.8(8) . 5_566 ?
U001 O00E Na4 173.2(7) . 3_445 ?
U002 O00F U001 104.0(6) . 5_566 ?
C3 O00F U001 95.1(15) . 5_566 ?
C3 O00F U002 160.8(17) . . ?
U002 O00G U001 103.6(14) 5_566 5_566 ?
C00M O00G U001 92(2) . 5_566 ?
C00M O00G U002 164(3) . 5_566 ?
Na4 O00I Na4 92.3(7) 5_566 1_455 ?
Tc03 O00J U002 158.8(14) . . ?
O00C C00M U001 58.7(17) . 5_566 ?
O00C C00M O00G 121(3) . . ?
O00C C00M C1 120(3) . . ?
O00C C00M O2 141(6) . . ?
O00G C00M U001 62(2) . 5_566 ?
O00G C00M C1 119(3) . . ?
C1 C00M U001 179(2) . 5_566 ?
O2 C00M U001 82(5) . 5_566 ?
O2 C00M O00G 20(5) . . ?
O2 C00M C1 99(6) . . ?
C5 C3 U001 178(3) 5_666 5_566 ?
O00D C3 U001 57.0(14) . 5_566 ?
O00D C3 C5 121(3) . 5_666 ?
O00D C3 O00F 116(2) . . ?
O00F C3 U001 59.4(13) . 5_566 ?
O00F C3 C5 123(3) . 5_666 ?
C00M C1 H1A 109.5 . . ?
C00M C1 H1B 109.5 . . ?
C00M C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
U001 Na4 U001 176.6(3) 3_545 3 ?
U001 Na4 U001 88.31(13) 5_566 3_545 ?
U001 Na4 U001 88.31(13) 5_566 3 ?
O00C Na4 U001 88.83(13) . 3_545 ?
O00C Na4 U001 88.83(13) . 3 ?
O00C Na4 U001 36.1(5) . 5_566 ?
O00C Na4 O00I 100.8(8) . 1_655 ?
O00C Na4 O00I 171.5(9) . 5_566 ?
O00C Na4 Na4 144.4(7) . 5_666 ?
O00D Na4 U001 88.45(14) . 3_545 ?
O00D Na4 U001 88.45(14) . 3 ?
O00D Na4 U001 36.2(5) . 5_566 ?
O00D Na4 O00C 72.4(7) . . ?
O00D Na4 O00I 99.2(8) . 5_566 ?
O00D Na4 O00I 173.1(8) . 1_655 ?
O00D Na4 Na4 143.2(7) . 5_666 ?
O00E Na4 U001 85.4(4) 3 5_566 ?
O00E Na4 U001 173.7(5) 8 3 ?
O00E Na4 U001 85.4(4) 8 5_566 ?
O00E Na4 U001 3.0(3) 3 3 ?
O00E Na4 U001 173.7(5) 3 3_545 ?
O00E Na4 U001 3.0(3) 8 3_545 ?
O00E Na4 O00C 86.2(4) 8 . ?
O00E Na4 O00C 86.2(4) 3 . ?
O00E Na4 O00D 86.4(4) 8 . ?
O00E Na4 O00D 86.4(4) 3 . ?
O00E Na4 O00E 170.8(8) 8 3 ?
O00E Na4 O00I 93.3(4) 3 1_655 ?
O00E Na4 O00I 93.4(4) 3 5_566 ?
O00E Na4 O00I 93.3(4) 8 1_655 ?
O00E Na4 O00I 93.4(4) 8 5_566 ?
O00E Na4 Na4 94.6(4) 8 5_666 ?
O00E Na4 Na4 94.6(4) 3 5_666 ?
O00I Na4 U001 90.98(14) 5_566 3_545 ?
O00I Na4 U001 91.45(14) 1_655 3 ?
O00I Na4 U001 90.98(14) 5_566 3 ?
O00I Na4 U001 91.45(14) 1_655 3_545 ?
O00I Na4 U001 135.4(6) 5_566 5_566 ?
O00I Na4 U001 136.9(5) 1_655 5_566 ?
O00I Na4 O00I 87.7(7) 5_566 1_655 ?
O00I Na4 Na4 43.7(5) 1_655 5_666 ?
O00I Na4 Na4 44.0(5) 5_566 5_666 ?
Na4 Na4 U001 91.69(13) 5_666 3 ?
Na4 Na4 U001 91.69(13) 5_666 3_545 ?
Na4 Na4 U001 179.4(5) 5_666 5_566 ?
C00M O2 U002 165(8) . 5_566 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U001 U001 3.7223(13) 5_566 ?
U001 U002 3.9116(11) . ?
U001 O00B 2.245(18) . ?
U001 O00B 2.26(2) 5_566 ?
U001 O00C 2.53(2) 5_566 ?
U001 O00D 2.56(2) 5_566 ?
U001 O00E 1.781(18) 6_565 ?
U001 O00E 1.781(18) . ?
U001 O00F 2.611(16) 5_566 ?
U001 O00G 2.59(4) 5_566 ?
U001 C00M 2.93(3) 5_566 ?
U001 C3 3.02(3) 5_566 ?
U002 O00B 2.17(2) . ?
U002 O00F 2.354(18) . ?
U002 O00G 2.39(4) 5_566 ?
U002 O00H 1.78(2) 6_565 ?
U002 O00H 1.78(2) . ?
U002 O00J 2.369(19) . ?
U002 O00K 2.45(2) . ?
U002 O2 2.42(10) 5_566 ?
Tc03 O00J 1.73(2) . ?
Tc03 O1 1.80(3) . ?
Tc03 O1 1.80(3) 6_565 ?
Tc03 O13 1.68(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C5 C3 1.36(6) 5_666 ?
O00C C00M 1.16(4) . ?
O00C Na4 2.34(2) . ?
O00D C3 1.30(3) . ?
O00D Na4 2.29(2) . ?
O00E Na4 2.288(18) 3_445 ?
O00F C3 1.30(3) . ?
O00G C00M 1.29(5) . ?
O00I Na4 2.41(2) 5_566 ?
O00I Na4 2.42(2) 1_455 ?
C00M C1 1.56(5) . ?
C00M O2 1.25(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
Na4 Na4 3.483(19) 5_666 ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U001 O00C C00M O00G 0.000(7) 5_566 . . . ?
U001 O00C C00M C1 180.000(5) 5_566 . . . ?
U001 O00C C00M O2 0.00(2) 5_566 . . . ?
U001 O00D C3 C5 180.000(18) 5_566 . . 5_666 ?
U001 O00D C3 O00F 0.000(7) 5_566 . . . ?
U001 O00F C3 C5 180.000(18) 5_566 . . 5_666 ?
U001 O00F C3 O00D 0.000(8) 5_566 . . . ?
U001 O00G C00M O00C 0.000(5) 5_566 . . . ?
U001 O00G C00M C1 180.000(6) 5_566 . . . ?
U001 O00G C00M O2 180.00(4) 5_566 . . . ?
U001 C00M O2 U002 0.00(4) 5_566 . . 5_566 ?
U002 O00F C3 U001 180.00(3) . . . 5_566 ?
U002 O00F C3 C5 0.00(3) . . . 5_666 ?
U002 O00F C3 O00D 180.000(15) . . . . ?
U002 O00G C00M U001 180.000(19) 5_566 . . 5_566 ?
U002 O00G C00M O00C 180.000(17) 5_566 . . . ?
U002 O00G C00M C1 0.00(2) 5_566 . . . ?
U002 O00G C00M O2 0.00(3) 5_566 . . . ?
O00C C00M O2 U002 0.00(6) . . . 5_566 ?
O00G C00M O2 U002 0.000(17) . . . 5_566 ?
O1 Tc03 O00J U002 119.9(11) . . . . ?
O1 Tc03 O00J U002 -119.9(11) 6_565 . . . ?
O13 Tc03 O00J U002 0.000(14) . . . . ?
C1 C00M O2 U002 180.00(3) . . . 5_566 ?
Na4 O00C C00M U001 180.000(12) . . . 5_566 ?
Na4 O00C C00M O00G 180.000(8) . . . . ?
Na4 O00C C00M C1 0.000(12) . . . . ?
Na4 O00C C00M O2 180.000(17) . . . . ?
Na4 O00D C3 U001 180.000(17) . . . 5_566 ?
Na4 O00D C3 C5 0.00(2) . . . 5_666 ?
Na4 O00D C3 O00F 180.000(11) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.485(6)
2 0.515(6)
