#------------------------------------------------------------------------------
#$Date: 2026-05-02 00:37:25 +0200 (Sat, 02 May 2026) $
#$Revision: 305685 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/19/7251927.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_7251927
loop_
_publ_author_name
'Kornyakov, Ilya V.'
'Bubnova, Olga'
'Kalinichev, Alexey A.'
'Likholetova, Marina V.'
'Krivovichev, Sergey V.'
_publ_section_title
;
 Subtle symmetry breaking in averievite-related compounds, (MX)Cu5O2(VO4)2
 (MX = CsBr, CsI, RbBr, RbI and KI)
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00495K
_journal_year                    2026
_chemical_formula_moiety         '6(I0.167), Cu5 K0.667 O10 V2, 0.333(K)'
_chemical_formula_sum            'Cu5 I K O10 V2'
_chemical_formula_weight         745.58
_space_group_crystal_system      trigonal
_space_group_IT_number           157
_space_group_name_Hall           'P 3 -2'
_space_group_name_H-M_alt        'P 3 1 m'
_audit_creation_date             2025-03-17
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-05-13 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   11.08570(10)
_cell_length_b                   11.08570(10)
_cell_length_c                   8.39590(10)
_cell_measurement_reflns_used    20652
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      41.7520
_cell_measurement_theta_min      2.4030
_cell_volume                     893.561(16)
_computing_cell_refinement       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -18.00   0.50    1.00    --  -35.40 135.00  61.78  140
  2  ω    -50.00  37.00   0.50    1.00    --  -35.40  57.00 120.00  174
  3  ω   -107.00 -61.00   0.50    1.00    --  -35.40 -77.00 120.00   92
  4  ω   -107.00 -41.00   0.50    1.00    --  -35.40-178.00 -90.00  132
  5  ω   -107.00 -13.00   0.50    1.00    --  -35.40 -77.00   0.00  188
  6  ω    -40.00  27.00   0.50    1.00    --   34.15 -19.00 -60.00  134
  7  ω     19.00 106.00   0.50    1.00    --   34.15  57.00-150.00  174
  8  ω     19.00 106.00   0.50    1.00    --   34.15  57.00 -30.00  174
  9  ω     39.00 107.00   0.50    1.00    --   34.15-178.00 -60.00  136
 10  ω     18.00  86.00   0.50    1.00    --   34.15-134.00   3.33  136
 11  ω     22.00 107.00   0.50    1.00    --   34.15  38.00 120.00  170
 12  ω     22.00 107.00   0.50    1.00    --   34.15  38.00 -90.00  170
 13  ω      9.00  43.00   0.50    1.00    --   34.15  82.00-123.07   68
 14  ω      7.00  43.00   0.50    1.00    --   34.15  88.00 -35.54   72
 15  ω      4.00  34.00   0.50    1.00    --   34.15  93.00  40.64   60
 16  ω      3.00  31.00   0.50    1.00    --   34.15  95.00 123.76   56
 17  ω     42.00 106.00   0.50    1.00    --   34.15 178.00 -30.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0600441000
_diffrn_orient_matrix_UB_12      -0.0008800000
_diffrn_orient_matrix_UB_13      0.0275709000
_diffrn_orient_matrix_UB_21      -0.0356124000
_diffrn_orient_matrix_UB_22      -0.0735703000
_diffrn_orient_matrix_UB_23      -0.0075597000
_diffrn_orient_matrix_UB_31      0.0242083000
_diffrn_orient_matrix_UB_32      0.0066817000
_diffrn_orient_matrix_UB_33      -0.0794874000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            49427
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.883
_diffrn_reflns_theta_min         2.121
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    13.230
_exptl_absorpt_correction_T_max  0.474
_exptl_absorpt_correction_T_min  0.216
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.157
_exptl_crystal_description       plate
_exptl_crystal_F_000             1029
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.082
_refine_diff_density_max         1.304
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(2)
_refine_ls_extinction_coef       0.0056(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         4363
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0248
_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)+(0.0357P)²+0.0778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0667
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                4041
_reflns_number_total             4363
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00495k2.cif
_cod_data_source_block           vki_200_00
_cod_original_cell_volume        893.561(19)
_cod_database_code               7251927
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'K3 I3 Cu15 V6 O30'
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.50(2)
 0.50(2)
2. Others
 Sof(K1D)=0.33333*(1-FVAR(2))
 Sof(K1C)=0.33333*FVAR(2)
 Sof(K1B)=0.16667*(1-FVAR(3))
 Sof(K1A)=0.16667*FVAR(3)
 Sof(I1B)=0.16667*(1-FVAR(4))
 Sof(I1A)=0.16667*FVAR(4)
 Sof(I1D)=0.33333*(1-FVAR(5))
 Sof(I1C)=0.33333*FVAR(5)
;
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.866
_oxdiff_exptl_absorpt_empirical_full_min 0.718
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z'
'x-y, -y, z'
'-x, -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
I1A I 1.0000 1.0000 0.4273(7) 0.0164(4) Uani 0.81(5) 6 d S T P . .
I1B I 1.0000 1.0000 0.473(8) 0.026(5) Uani 0.19(5) 6 d S T P . .
I1C I 0.3333 0.6667 0.5440(7) 0.0185(6) Uani 0.59(6) 3 d S T P . .
I1D I 0.3333 0.6667 0.506(4) 0.032(2) Uani 0.41(6) 3 d S T P . .
Cu1A Cu 0.35189(5) 0.35189(5) 0.76804(12) 0.01539(13) Uani 1 2 d S T P . .
Cu1B Cu 0.69248(7) 0.69248(7) 0.22499(12) 0.01207(11) Uani 1 2 d S T P . .
Cu2A Cu 0.51167(5) 0.51167(5) 0.49402(11) 0.00860(9) Uani 1 2 d S T P . .
Cu2B Cu 0.83849(5) 0.66567(5) 0.49781(11) 0.00906(7) Uani 1 1 d . . . . .
V1A V 0.34453(6) 0.34453(6) 0.18920(15) 0.00710(12) Uani 1 2 d S T P . .
V1B V 0.67967(7) 0.67967(7) 0.80341(14) 0.00676(12) Uani 1 2 d S T P . .
K1A K 1.0000 1.0000 0.8339(5) 0.0327(8) Uani 0.861(8) 6 d S T P . .
K1B K 1.0000 1.0000 0.0368(16) 0.014(3) Uani 0.139(8) 6 d S T P . .
K1C K 0.3121(11) 0.649(2) 0.1291(9) 0.060(3) Uani 0.262(4) 1 d . . P . .
K1D K 0.310(7) 0.673(10) 0.000(2) 0.036(5) Uani 0.072(4) 1 d . . P . .
O1A O 0.3488(3) 0.3488(3) -0.0091(6) 0.0169(7) Uani 1 2 d S T P . .
O1B O 0.6853(4) 0.6853(4) 1.0013(6) 0.0154(7) Uani 1 2 d S T P . .
O2A O 0.3506(3) 0.1991(3) 0.2593(4) 0.0125(4) Uani 1 1 d . . . . .
O2B O 0.4901(3) 0.4901(3) 0.2583(5) 0.0155(7) Uani 1 2 d S T P . .
O2C O 0.5321(3) 0.5321(3) 0.7344(5) 0.0128(6) Uani 1 2 d S T P . .
O2D O 0.8296(3) 0.6848(3) 0.7342(4) 0.0125(4) Uani 1 1 d . . . . .
O3A O 0.3456(3) 0.3456(3) 0.5408(5) 0.0070(5) Uani 1 2 d S T P . .
O3B O 0.6790(3) 0.6790(3) 0.4522(5) 0.0071(6) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 7 2 0.0609
10 6 -2 0.0646
2 -3 -12 0.0481
-8 -7 -4 0.0686
-3 3 12 0.0439
-9 -6 2 0.0621
-13 14 0 0.0705
-9 12 -7 0.0681
1 3 -11 0.0457
13 -14 -1 0.0752
-1 -3 11 0.0343
2 0 12 0.0434
15 -3 1 0.0752
-3 0 -12 0.0512
-15 3 -1 0.0733
-5 10 9 0.0543
-2 15 1 0.0589
1 12 -5 0.0613
5 -10 -9 0.0570
2 -14 0 0.0590
-3 -8 8 0.0460
-9 15 1 0.0604
-7 15 -3 0.0597
8 -16 0 0.0554
9 -13 -6 0.0650
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
Cu2A Cu1A Cu2B 67.47(3) . 5_565 ?
Cu2A Cu1A Cu2B 67.47(3) . 2_655 ?
Cu2B Cu1A Cu2B 63.27(3) 2_655 5_565 ?
O1A Cu1A Cu2A 143.45(12) 1_556 . ?
O1A Cu1A Cu2B 139.52(7) 1_556 5_565 ?
O1A Cu1A Cu2B 139.52(7) 1_556 2_655 ?
O1A Cu1A O2C 99.09(16) 1_556 . ?
O1A Cu1A O2D 96.97(12) 1_556 2_655 ?
O1A Cu1A O2D 96.97(12) 1_556 5_565 ?
O1A Cu1A O3A 176.87(15) 1_556 . ?
O2C Cu1A Cu2A 44.35(11) . . ?
O2C Cu1A Cu2B 104.92(9) . 5_565 ?
O2C Cu1A Cu2B 104.92(9) . 2_655 ?
O2C Cu1A O2D 127.32(9) . 5_565 ?
O2C Cu1A O2D 127.32(9) . 2_655 ?
O2D Cu1A Cu2A 106.24(9) 5_565 . ?
O2D Cu1A Cu2A 106.24(9) 2_655 . ?
O2D Cu1A Cu2B 42.65(9) 5_565 5_565 ?
O2D Cu1A Cu2B 93.80(9) 5_565 2_655 ?
O2D Cu1A Cu2B 93.80(9) 2_655 5_565 ?
O2D Cu1A Cu2B 42.65(9) 2_655 2_655 ?
O2D Cu1A O2D 99.68(15) 5_565 2_655 ?
O3A Cu1A Cu2A 39.69(9) . . ?
O3A Cu1A Cu2B 38.70(5) . 5_565 ?
O3A Cu1A Cu2B 38.70(5) . 2_655 ?
O3A Cu1A O2C 84.04(15) . . ?
O3A Cu1A O2D 81.03(11) . 5_565 ?
O3A Cu1A O2D 81.03(11) . 2_655 ?
Cu2B Cu1B Cu2A 63.97(2) 4 . ?
Cu2B Cu1B Cu2A 63.97(2) . . ?
Cu2B Cu1B Cu2B 69.67(3) . 4 ?
O1B Cu1B Cu2A 136.00(14) 1_554 . ?
O1B Cu1B Cu2B 142.89(5) 1_554 4 ?
O1B Cu1B Cu2B 142.89(5) 1_554 . ?
O1B Cu1B O2A 98.91(10) 1_554 3_665 ?
O1B Cu1B O2A 98.91(10) 1_554 6_665 ?
O1B Cu1B O2B 94.68(18) 1_554 . ?
O1B Cu1B O3B 173.11(17) 1_554 . ?
O2A Cu1B Cu2A 95.64(9) 6_665 . ?
O2A Cu1B Cu2A 95.64(9) 3_665 . ?
O2A Cu1B Cu2B 43.99(9) 3_665 . ?
O2A Cu1B Cu2B 110.82(9) 6_665 . ?
O2A Cu1B Cu2B 43.99(9) 6_665 4 ?
O2A Cu1B Cu2B 110.82(9) 3_665 4 ?
O2A Cu1B O2A 140.35(17) 6_665 3_665 ?
O2A Cu1B O2B 106.74(9) 6_665 . ?
O2A Cu1B O2B 106.74(9) 3_665 . ?
O2B Cu1B Cu2A 41.32(11) . . ?
O2B Cu1B Cu2B 97.37(9) . . ?
O2B Cu1B Cu2B 97.37(9) . 4 ?
O3B Cu1B Cu2A 37.12(10) . . ?
O3B Cu1B Cu2B 39.78(5) . 4 ?
O3B Cu1B Cu2B 39.78(5) . . ?
O3B Cu1B O2A 83.25(9) . 3_665 ?
O3B Cu1B O2A 83.25(9) . 6_665 ?
O3B Cu1B O2B 78.43(15) . . ?
Cu1A Cu2A Cu1B 176.01(3) . . ?
O2B Cu2A Cu1A 135.53(11) . . ?
O2B Cu2A Cu1B 48.46(11) . . ?
O2B Cu2A O2C 179.52(18) . . ?
O2C Cu2A Cu1A 43.99(10) . . ?
O2C Cu2A Cu1B 132.02(11) . . ?
O3A Cu2A Cu1A 40.36(13) . . ?
O3A Cu2A Cu1B 143.63(14) . . ?
O3A Cu2A O2B 95.17(16) . . ?
O3A Cu2A O2C 84.35(18) . . ?
O3A Cu2A O3B 178.7(3) . . ?
O3B Cu2A Cu1A 138.32(14) . . ?
O3B Cu2A Cu1B 37.69(14) . . ?
O3B Cu2A O2B 86.16(19) . . ?
O3B Cu2A O2C 94.33(16) . . ?
Cu1B Cu2B Cu1A 177.22(3) . 3_665 ?
O2A Cu2B Cu1A 133.90(9) 3_665 3_665 ?
O2A Cu2B Cu1B 44.36(8) 3_665 . ?
O2D Cu2B Cu1A 46.39(8) . 3_665 ?
O2D Cu2B Cu1B 135.31(9) . . ?
O2D Cu2B O2A 179.18(14) . 3_665 ?
O3A Cu2B Cu1A 39.14(13) 3_665 3_665 ?
O3A Cu2B Cu1B 138.76(14) 3_665 . ?
O3A Cu2B O2A 95.03(15) 3_665 3_665 ?
O3A Cu2B O2D 85.19(17) 3_665 . ?
O3B Cu2B Cu1A 141.59(14) . 3_665 ?
O3B Cu2B Cu1B 40.48(13) . . ?
O3B Cu2B O2A 84.31(17) . 3_665 ?
O3B Cu2B O2D 95.47(15) . . ?
O3B Cu2B O3A 179.0(2) . 3_665 ?
O1A V1A O2A 110.43(12) . 4 ?
O1A V1A O2A 110.43(12) . . ?
O1A V1A O2B 108.1(2) . . ?
O2A V1A O2A 112.5(2) . 4 ?
O2B V1A O2A 107.57(14) . 4 ?
O2B V1A O2A 107.57(14) . . ?
O1B V1B O2C 111.7(2) . . ?
O1B V1B O2D 108.44(15) . 4 ?
O1B V1B O2D 108.44(15) . . ?
O2D V1B O2C 110.79(14) . . ?
O2D V1B O2C 110.79(14) 4 . ?
O2D V1B O2D 106.5(2) 4 . ?
V1A O1A Cu1A 179.4(3) . 1_554 ?
V1B O1B Cu1B 179.7(4) . 1_556 ?
Cu2B O2A Cu1B 91.65(12) 2_655 2_655 ?
V1A O2A Cu1B 148.99(18) . 2_655 ?
V1A O2A Cu2B 115.14(16) . 2_655 ?
Cu2A O2B Cu1B 90.22(15) . . ?
V1A O2B Cu1B 153.1(2) . . ?
V1A O2B Cu2A 116.6(2) . . ?
Cu1A O2C Cu2A 91.66(15) . . ?
V1B O2C Cu1A 152.4(2) . . ?
V1B O2C Cu2A 115.9(2) . . ?
Cu2B O2D Cu1A 90.96(12) . 3_665 ?
V1B O2D Cu1A 150.61(19) . 3_665 ?
V1B O2D Cu2B 115.19(16) . . ?
Cu2A O3A Cu1A 99.95(17) . . ?
Cu2A O3A Cu2B 119.19(12) . 2_655 ?
Cu2A O3A Cu2B 119.19(12) . 5_565 ?
Cu2B O3A Cu1A 102.16(15) 2_655 . ?
Cu2B O3A Cu1A 102.16(15) 5_565 . ?
Cu2B O3A Cu2B 110.18(16) 5_565 2_655 ?
Cu2A O3B Cu1B 105.19(19) . . ?
Cu2B O3B Cu1B 99.74(14) . . ?
Cu2B O3B Cu1B 99.74(14) 4 . ?
Cu2B O3B Cu2A 112.59(12) 4 . ?
Cu2B O3B Cu2A 112.59(12) . . ?
Cu2B O3B Cu2B 123.3(2) . 4 ?
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
Cu1A Cu2A 2.9035(9) . ?
Cu1A Cu2B 2.9563(9) 5_565 ?
Cu1A Cu2B 2.9563(9) 2_655 ?
Cu1A O1A 1.871(5) 1_556 ?
Cu1A O2C 2.017(4) . ?
Cu1A O2D 2.141(3) 5_565 ?
Cu1A O2D 2.141(3) 2_655 ?
Cu1A O3A 1.909(4) . ?
Cu1B Cu2A 3.0198(9) . ?
Cu1B Cu2B 2.9045(9) 4 ?
Cu1B Cu2B 2.9045(9) . ?
Cu1B O1B 1.880(5) 1_554 ?
Cu1B O2A 2.031(3) 6_665 ?
Cu1B O2A 2.031(3) 3_665 ?
Cu1B O2B 2.260(4) . ?
Cu1B O3B 1.913(4) . ?
Cu2A O2B 1.994(4) . ?
Cu2A O2C 2.031(4) . ?
Cu2A O3A 1.883(3) . ?
Cu2A O3B 1.888(3) . ?
Cu2B Cu1A 2.9563(9) 3_665 ?
Cu2B O2A 2.018(3) 3_665 ?
Cu2B O2D 2.003(3) . ?
Cu2B O3A 1.8909(19) 3_665 ?
Cu2B O3B 1.8856(18) . ?
V1A O1A 1.666(5) . ?
V1A O2A 1.750(3) 4 ?
V1A O2A 1.750(3) . ?
V1A O2B 1.715(4) . ?
V1B O1B 1.663(5) . ?
V1B O2C 1.736(4) . ?
V1B O2D 1.735(3) . ?
V1B O2D 1.735(3) 4 ?
O1A Cu1A 1.872(5) 1_554 ?
O1B Cu1B 1.880(5) 1_556 ?
O2A Cu1B 2.031(3) 2_655 ?
O2A Cu2B 2.018(3) 2_655 ?
O2D Cu1A 2.141(3) 3_665 ?
O3A Cu2B 1.8908(19) 2_655 ?
O3A Cu2B 1.8908(19) 5_565 ?
O3B Cu2B 1.8856(18) 4 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1A Cu2A O3A Cu2B 110.1(2) . . . 5_565 ?
Cu1A Cu2A O3A Cu2B -110.1(2) . . . 2_655 ?
Cu1A Cu2A O3B Cu1B 180.000(0) . . . . ?
Cu1A Cu2A O3B Cu2B 72.4(2) . . . . ?
Cu1A Cu2A O3B Cu2B -72.4(2) . . . 4 ?
Cu1A Cu2B O3B Cu1B 177.08(4) 3_665 . . . ?
Cu1A Cu2B O3B Cu2A -71.9(2) 3_665 . . . ?
Cu1A Cu2B O3B Cu2B 68.6(3) 3_665 . . 4 ?
Cu1B Cu2A O3A Cu1A 180.000(0) . . . . ?
Cu1B Cu2A O3A Cu2B 69.9(2) . . . 2_655 ?
Cu1B Cu2A O3A Cu2B -69.9(2) . . . 5_565 ?
Cu1B Cu2A O3B Cu2B 107.6(2) . . . 4 ?
Cu1B Cu2A O3B Cu2B -107.6(2) . . . . ?
Cu1B Cu2B O3B Cu2A 111.1(2) . . . . ?
Cu1B Cu2B O3B Cu2B -108.5(3) . . . 4 ?
O1A V1A O2A Cu1B -29.0(4) . . . 2_655 ?
O1A V1A O2A Cu2B -176.41(17) . . . 2_655 ?
O1A V1A O2B Cu1B 0.000(1) . . . . ?
O1A V1A O2B Cu2A 180.0 . . . . ?
O1B V1B O2C Cu1A 0.000(0) . . . . ?
O1B V1B O2C Cu2A 180.0 . . . . ?
O1B V1B O2D Cu1A 25.2(4) . . . 3_665 ?
O1B V1B O2D Cu2B 175.94(18) . . . . ?
O2A Cu2B O3B Cu1B -8.13(13) 3_665 . . . ?
O2A Cu2B O3B Cu2A 102.9(2) 3_665 . . . ?
O2A Cu2B O3B Cu2B -116.7(3) 3_665 . . 4 ?
O2A V1A O2A Cu1B 94.9(4) 4 . . 2_655 ?
O2A V1A O2A Cu2B -52.5(3) 4 . . 2_655 ?
O2A V1A O2B Cu1B -119.27(13) 4 . . . ?
O2A V1A O2B Cu1B 119.27(13) . . . . ?
O2A V1A O2B Cu2A -60.73(13) . . . . ?
O2A V1A O2B Cu2A 60.73(13) 4 . . . ?
O2B Cu2A O3A Cu1A 180.0 . . . . ?
O2B Cu2A O3A Cu2B -69.9(2) . . . 5_565 ?
O2B Cu2A O3A Cu2B 69.9(2) . . . 2_655 ?
O2B Cu2A O3B Cu1B 0.000(0) . . . . ?
O2B Cu2A O3B Cu2B 107.6(2) . . . 4 ?
O2B Cu2A O3B Cu2B -107.6(2) . . . . ?
O2B V1A O2A Cu1B -146.8(3) . . . 2_655 ?
O2B V1A O2A Cu2B 65.8(2) . . . 2_655 ?
O2C Cu2A O3A Cu1A 0.0 . . . . ?
O2C Cu2A O3A Cu2B 110.1(2) . . . 5_565 ?
O2C Cu2A O3A Cu2B -110.1(2) . . . 2_655 ?
O2C Cu2A O3B Cu1B 180.0 . . . . ?
O2C Cu2A O3B Cu2B -72.4(2) . . . 4 ?
O2C Cu2A O3B Cu2B 72.4(2) . . . . ?
O2C V1B O2D Cu1A -97.7(4) . . . 3_665 ?
O2C V1B O2D Cu2B 53.1(2) . . . . ?
O2D Cu2B O3B Cu1B 171.07(13) . . . . ?
O2D Cu2B O3B Cu2A -77.9(2) . . . . ?
O2D Cu2B O3B Cu2B 62.5(3) . . . 4 ?
O2D V1B O2C Cu1A 120.99(14) . . . . ?
O2D V1B O2C Cu1A -120.99(14) 4 . . . ?
O2D V1B O2C Cu2A 59.01(14) 4 . . . ?
O2D V1B O2C Cu2A -59.01(14) . . . . ?
O2D V1B O2D Cu1A 141.7(2) 4 . . 3_665 ?
O2D V1B O2D Cu2B -67.5(2) 4 . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(2)
2 0.50(2)
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8.4053 6.8545 2.4650 0.5666 -0.8223 0.0533
9.5203 5.7992 -1.6871 0.5200 -0.7529 0.4033
2.3754 -3.4279 -11.5352 -0.1724 0.2548 0.9515
-7.6365 -7.0327 -4.0751 -0.5647 0.8202 0.0921
-2.5029 3.3429 11.5411 0.1650 -0.2441 -0.9556
-9.4976 -5.8603 1.5123 -0.5234 0.7579 -0.3893
-13.1696 13.8698 0.0959 -0.8003 -0.5521 -0.2338
-9.2792 12.2504 -6.8140 -0.7558 -0.5193 0.3988
1.3842 2.6520 -11.4236 -0.2342 -0.1580 0.9593
13.3189 -13.5476 -1.4282 0.7723 0.5332 0.3454
-0.8018 -3.2524 11.3831 0.2686 0.1818 -0.9460
2.0570 -0.0231 11.7021 0.4462 -0.1600 -0.8805
14.6978 -2.8551 0.8474 0.9084 -0.3198 0.2694
-2.6965 0.1514 -11.6134 -0.4822 0.1727 0.8589
-14.7060 2.8595 -0.7623 -0.9065 0.3191 -0.2763
-5.4462 9.5859 9.3317 -0.0782 -0.5818 -0.8095
-2.4060 14.5274 1.0084 -0.1294 -0.9907 -0.0413
0.5910 11.9879 -4.9544 -0.1117 -0.8655 0.4882
5.4374 -9.6621 -9.2889 0.0789 0.5874 0.8054
1.9083 -14.3883 0.0674 0.1291 0.9901 -0.0553
-2.6254 -8.0361 8.3279 0.0790 0.6218 -0.7792
-8.9115 15.4471 1.4673 -0.5082 -0.8302 -0.2291
-7.0868 15.1837 -2.7718 -0.5153 -0.8437 0.1502
8.4719 -15.6086 -0.1405 0.5185 0.8477 0.1120
9.4147 -13.0135 -6.0406 0.4102 0.6678 0.6211
