#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:45:09 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262567 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241870.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_7241870
loop_
_publ_author_name
'Kornyakov, Ilya V.'
'Tyumentseva, Olga S.'
'Krivovichev, Sergey V.'
'Tananaev, Ivan G.'
'Gurzhiy, Vladislav V.'
_publ_section_title
;
 Crystal chemistry of the M2+[(UO2)(T6+O4)2(H2O)](H2O)4 (M2+ = Mg, Mn, Fe,
 Co, Ni and Zn; T6+ = S, Se) compounds: the interplay between chemical
 composition, pH and structural architecture
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1140
_journal_page_last               1148
_journal_paper_doi               10.1039/D0CE01587C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'H10 Ni O15 S1.38 Se0.62 U'
_chemical_formula_sum            'H10 Ni O15 S1.38 Se0.62 U'
_chemical_formula_weight         640.02
_space_group_crystal_system      orthorhombic
_space_group_IT_number           31
_space_group_name_Hall           'P 2ac -2'
_space_group_name_H-M_alt        'P m n 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-18 deposited with the CCDC.	2020-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8182(2)
_cell_length_b                   8.2926(2)
_cell_length_c                   11.3803(2)
_cell_measurement_reflns_used    13221
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.2450
_cell_measurement_theta_min      1.8090
_cell_volume                     1209.68(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -269.75   9.25   0.50   59.98 -98.65 -34.00 -40.00    --   558
  2  φ   -344.73 -10.23   0.50   60.00 -52.22 -34.00  82.00    --   669
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0518744000
_diffrn_orient_matrix_UB_12      0.0221775000
_diffrn_orient_matrix_UB_13      0.0144857000
_diffrn_orient_matrix_UB_21      -0.0075007000
_diffrn_orient_matrix_UB_22      0.0292452000
_diffrn_orient_matrix_UB_23      -0.0579497000
_diffrn_orient_matrix_UB_31      -0.0177410000
_diffrn_orient_matrix_UB_32      -0.0772341000
_diffrn_orient_matrix_UB_33      -0.0178542000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11285
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         2.393
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    17.111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    3.514
_exptl_crystal_description       plate
_exptl_crystal_F_000             1173
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.994(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2902
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0180
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0218P)²+3.2885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0414
_refine_ls_wR_factor_ref         0.0437
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2720
_reflns_number_total             2902
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01587c1.cif
_cod_data_source_block           Compound_4
_cod_depositor_comments
'Adding full bibliography for 7241870--7241883.cif.'
_cod_database_code               7241870
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'Ni4  O60  S7  Se1  U4  '
_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_max   0.233
_shelx_estimated_absorpt_t_min   0.087
_reflns_odcompleteness_completeness 97.02
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.05
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.006(9)
 0.994(9)
2. Fixed Uiso
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups, All O(H,H,H) groups
3. Shared sites
{S1, Se1}
{S2, Se2}
4. Restrained distances
 O12-H12_$1
 0.98 with sigma of 0.02
 H12-H12_$1
 1.54 with sigma of 0.02
 H12_$1-O4_$8
 2 with sigma of 0.02
 O10_$1-H14_$8
 2.1 with sigma of 0.02
 O14-H14_$1
 0.98 with sigma of 0.02
 H14-H14_$1
 1.54 with sigma of 0.02
 H14_$9-O10_$8
 1.9 with sigma of 0.02
 O10_$8-H10B_$8
 0.98 with sigma of 0.02
 H10B_$8-O7_$10
 1.8 with sigma of 0.02
 O10_$8-H10A_$8
 0.98 with sigma of 0.02
 H10B_$8-H10A_$8
 1.54 with sigma of 0.02
 H10A_$8-O4_$11
 1.8 with sigma of 0.02
 O16_$9-H16_$2
 0.98 with sigma of 0.02
 H16_$9-H16_$2
 1.54 with sigma of 0.02
 H16_$9-O3_$11
 1.9 with sigma of 0.02
 O15_$10-H15_$3
 0.98 with sigma of 0.02
 H15_$10-H15_$3
 1.54 with sigma of 0.02
 H15_$3-O5_$4
 1.9 with sigma of 0.02
 H12_$10-O4_$11
 1.8 with sigma of 0.02
 O13-H13_$1
 0.98 with sigma of 0.02
 O19-H19
 0.98 with sigma of 0.02
 H19_$7-H19
 1.54 with sigma of 0.02
 H19-O5_$6
 1.75 with sigma of 0.02
 O17-H17
 0.98 with sigma of 0.02
 H17-H17_$7
 1.54 with sigma of 0.02
 H17-O11_$5
 2.3 with sigma of 0.02
 H13-H13_$1
 1.54 with sigma of 0.02
 O18-H18
 0.98 with sigma of 0.02
 H18-H18_$7
 1.54 with sigma of 0.02
 O3_$7-H18_$7
 2.4 with sigma of 0.02
5. Uiso/Uaniso restraints and constraints
Uanis(S1) = Uanis(Se1)
Uanis(S2) = Uanis(Se2)
6. Others
 Sof(Se1)=1-FVAR(1)
 Sof(S1)=FVAR(1)
 Sof(Se2)=1-FVAR(2)
 Sof(S2)=FVAR(2)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.308
_oxdiff_exptl_absorpt_empirical_full_min 0.690
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, z+1/2'
'-x, y, 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
U1 U 0.24983(2) 1.11435(2) 0.52563(8) 0.00726(7) Uani 1 1 d . . . . .
Se1 Se 0.27610(9) 1.24359(15) 0.83450(9) 0.0087(3) Uani 0.491(6) 1 d . . . A 2
Se2 Se 0.25406(10) 0.7434(2) 0.71549(14) 0.0062(5) Uani 0.130(7) 1 d . . . B .
Ni1 Ni 0.0000 0.66475(15) 0.71224(12) 0.0091(3) Uani 1 2 d S T P B .
Ni2 Ni 0.5000 0.67424(16) 0.67305(13) 0.0105(3) Uani 1 2 d S T P B .
S1 S 0.27610(9) 1.24359(15) 0.83450(9) 0.0087(3) Uani 0.509(6) 1 d . . . A 1
S2 S 0.25406(10) 0.7434(2) 0.71549(14) 0.0062(5) Uani 0.870(7) 1 d . . . B 3
O1 O 0.3794(4) 1.0617(6) 0.4887(4) 0.0133(10) Uani 1 1 d . . . . .
O2 O 0.1205(4) 1.1671(6) 0.5617(4) 0.0154(10) Uani 1 1 d . . . . .
O3 O 0.3193(5) 1.2201(8) 0.7056(5) 0.0258(14) Uani 1 1 d D . . . .
O4 O 0.3297(5) 1.3935(6) 0.8867(6) 0.0243(14) Uani 1 1 d D . . . .
O5 O 0.1558(3) 1.2574(7) 0.8323(5) 0.0157(9) Uani 1 1 d D . . . .
O6 O 0.2340(5) 0.9025(8) 0.6595(7) 0.0282(16) Uani 1 1 d . . . . .
O7 O 0.3418(4) 0.6574(7) 0.6550(5) 0.0171(11) Uani 1 1 d D . . . .
O8 O 0.1600(4) 0.6401(6) 0.7106(5) 0.0161(11) Uani 1 1 d . . . . .
O9 O 0.1881(5) 0.9053(7) 0.4084(5) 0.0209(13) Uani 1 1 d . . . . .
O10 O 0.2982(5) 1.4045(6) 0.5069(5) 0.0173(12) Uani 1 1 d D . . . .
H10A H 0.253(6) 1.461(8) 0.456(6) 0.026 Uiso 1 1 d DR . . . .
H10B H 0.309(7) 1.473(6) 0.576(4) 0.026 Uiso 1 1 d DR . . . .
O11 O 0.2136(4) 1.2272(6) 0.3392(5) 0.0182(10) Uani 1 1 d D . . . .
O12 O 0.0000 0.7089(10) 0.5373(8) 0.0209(17) Uani 1 2 d DS T P . .
H12 H 0.0603(11) 0.679(10) 0.488(4) 0.031 Uiso 1 1 d DR . . . .
O13 O 0.0000 0.9096(9) 0.7435(8) 0.0185(17) Uani 1 2 d DS T P . .
H13 H 0.0594(11) 0.986(5) 0.745(8) 0.028 Uiso 1 1 d DR . . . .
O14 O 0.0000 0.6439(10) 0.8899(7) 0.0173(17) Uani 1 2 d DS T P . .
H14 H 0.0604(11) 0.602(8) 0.930(4) 0.026 Uiso 1 1 d DR . . . .
O15 O 0.0000 0.4225(10) 0.6885(6) 0.0136(16) Uani 1 2 d DS T P . .
H15 H 0.0599(11) 0.366(8) 0.727(6) 0.020 Uiso 1 1 d DR . . . .
O16 O 0.5000 0.4229(10) 0.6646(8) 0.0200(17) Uani 1 2 d DS T P . .
H16 H 0.4400(11) 0.358(5) 0.696(6) 0.030 Uiso 1 1 d DR . . . .
O17 O 0.5000 0.6488(11) 0.8520(7) 0.0188(17) Uani 1 2 d DS T P . .
O18 O 0.5000 0.9213(10) 0.6952(6) 0.0166(17) Uani 1 2 d DS T P . .
O19 O 0.5000 0.7030(10) 0.4956(6) 0.0185(19) Uani 1 2 d DS T P . .
H17 H 0.4396(11) 0.654(8) 0.902(4) 0.028 Uiso 1 1 d DR . . . .
H18 H 0.4399(11) 0.993(4) 0.713(7) 0.028 Uiso 1 1 d DR . . . .
H19 H 0.4399(11) 0.730(10) 0.444(3) 0.028 Uiso 1 1 d DR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O3 86.8(2) . . ?
O1 U1 O6 92.9(2) . . ?
O1 U1 O9 90.0(2) . . ?
O1 U1 O10 89.1(2) . . ?
O1 U1 O11 94.0(2) . . ?
O2 U1 O1 179.7(2) . . ?
O2 U1 O3 93.4(2) . . ?
O2 U1 O6 87.3(2) . . ?
O2 U1 O9 89.9(2) . . ?
O2 U1 O10 90.8(2) . . ?
O2 U1 O11 85.8(2) . . ?
O3 U1 O10 68.2(2) . . ?
O6 U1 O3 75.5(3) . . ?
O6 U1 O10 143.5(2) . . ?
O6 U1 O11 150.0(2) . . ?
O9 U1 O3 152.7(2) . . ?
O9 U1 O6 77.5(2) . . ?
O9 U1 O10 139.0(2) . . ?
O9 U1 O11 73.3(2) . . ?
O11 U1 O3 133.9(2) . . ?
O11 U1 O10 65.82(18) . . ?
O4 Se1 O3 107.5(4) . . ?
O4 Se1 O5 113.0(3) . . ?
O4 Se1 O9 107.4(3) . 2_575 ?
O5 Se1 O3 110.1(3) . . ?
O5 Se1 O9 111.1(3) . 2_575 ?
O9 Se1 O3 107.4(3) 2_575 . ?
O6 Se2 O7 110.7(4) . . ?
O8 Se2 O6 110.9(4) . . ?
O8 Se2 O7 108.6(3) . . ?
O8 Se2 O11 110.9(3) . 2_575 ?
O11 Se2 O6 107.9(4) 2_575 . ?
O11 Se2 O7 107.7(3) 2_575 . ?
O8 Ni1 O8 168.6(3) 4 . ?
O8 Ni1 O13 95.70(15) . . ?
O8 Ni1 O13 95.70(15) 4 . ?
O12 Ni1 O8 90.52(18) . 4 ?
O12 Ni1 O8 90.52(18) . . ?
O12 Ni1 O13 89.5(3) . . ?
O12 Ni1 O14 174.5(3) . . ?
O12 Ni1 O15 92.7(3) . . ?
O14 Ni1 O8 90.02(17) . . ?
O14 Ni1 O8 90.02(18) . 4 ?
O14 Ni1 O13 85.0(3) . . ?
O15 Ni1 O8 84.29(15) . . ?
O15 Ni1 O8 84.29(15) . 4 ?
O15 Ni1 O13 177.7(3) . . ?
O15 Ni1 O14 92.8(3) . . ?
O7 Ni2 O7 166.0(3) 4_655 . ?
O7 Ni2 O16 85.83(17) . . ?
O7 Ni2 O16 85.83(17) 4_655 . ?
O7 Ni2 O17 95.35(17) 4_655 . ?
O7 Ni2 O17 95.35(17) . . ?
O7 Ni2 O18 94.59(16) . . ?
O7 Ni2 O18 94.59(16) 4_655 . ?
O17 Ni2 O16 86.7(3) . . ?
O17 Ni2 O18 88.9(3) . . ?
O18 Ni2 O16 175.6(4) . . ?
O19 Ni2 O7 84.72(17) . 4_655 ?
O19 Ni2 O7 84.72(17) . . ?
O19 Ni2 O16 94.1(4) . . ?
O19 Ni2 O17 179.2(4) . . ?
O19 Ni2 O18 90.3(3) . . ?
O4 S1 O3 107.5(4) . . ?
O4 S1 O5 113.0(3) . . ?
O4 S1 O9 107.4(3) . 2_575 ?
O5 S1 O3 110.1(3) . . ?
O5 S1 O9 111.1(3) . 2_575 ?
O9 S1 O3 107.4(3) 2_575 . ?
Se1 O3 U1 135.0(3) . . ?
S1 O3 U1 135.0(3) . . ?
Se2 O6 U1 158.8(5) . . ?
Se2 O7 Ni2 131.8(3) . . ?
Se2 O8 Ni1 138.8(3) . . ?
Se1 O9 U1 142.9(3) 2_574 . ?
S1 O9 U1 142.9(3) 2_574 . ?
Se2 O11 U1 149.3(3) 2_574 . ?
S2 O11 U1 149.3(3) 2_574 . ?
S2 O11 Se2 0.0 2_574 2_574 ?
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
U1 O1 1.767(5) . ?
U1 O2 1.762(5) . ?
U1 O3 2.400(6) . ?
U1 O6 2.334(6) . ?
U1 O9 2.327(5) . ?
U1 O10 2.494(5) . ?
U1 O11 2.365(6) . ?
Se1 O3 1.580(6) . ?
Se1 O4 1.540(6) . ?
Se1 O5 1.546(4) . ?
Se1 O9 1.563(5) 2_575 ?
Se2 O6 1.488(6) . ?
Se2 O7 1.499(5) . ?
Se2 O8 1.480(6) . ?
Se2 O11 1.488(6) 2_575 ?
Ni1 O8 2.061(5) 4 ?
Ni1 O8 2.061(5) . ?
Ni1 O12 2.024(10) . ?
Ni1 O13 2.062(8) . ?
Ni1 O14 2.029(8) . ?
Ni1 O15 2.027(9) . ?
Ni2 O7 2.043(5) 4_655 ?
Ni2 O7 2.043(5) . ?
Ni2 O16 2.087(8) . ?
Ni2 O17 2.047(8) . ?
Ni2 O18 2.064(8) . ?
Ni2 O19 2.033(7) . ?
S1 O3 1.580(6) . ?
S1 O4 1.540(6) . ?
S1 O5 1.546(4) . ?
S1 O9 1.563(5) 2_575 ?
O9 Se1 1.563(5) 2_574 ?
O9 S1 1.563(5) 2_574 ?
O11 Se2 1.488(6) 2_574 ?
O11 S2 1.488(6) 2_574 ?
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
O4 Se1 O3 U1 -148.9(5) . . . . ?
O4 S1 O3 U1 -148.9(5) . . . . ?
O5 Se1 O3 U1 -25.4(6) . . . . ?
O5 S1 O3 U1 -25.4(6) . . . . ?
O6 Se2 O7 Ni2 83.3(6) . . . . ?
O6 Se2 O8 Ni1 -31.5(7) . . . . ?
O7 Se2 O6 U1 4.3(14) . . . . ?
O7 Se2 O8 Ni1 -153.4(5) . . . . ?
O8 Se2 O6 U1 -116.3(12) . . . . ?
O8 Se2 O7 Ni2 -154.7(4) . . . . ?
O9 Se1 O3 U1 95.8(5) 2_575 . . . ?
O9 S1 O3 U1 95.8(5) 2_575 . . . ?
O11 Se2 O6 U1 122.0(12) 2_575 . . . ?
O11 Se2 O7 Ni2 -34.5(6) 2_575 . . . ?
O11 Se2 O8 Ni1 88.4(6) 2_575 . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.006(9)
2 0.994(9)
