#------------------------------------------------------------------------------
#$Date: 2026-05-02 00:37:25 +0200 (Sat, 02 May 2026) $
#$Revision: 305685 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/19/7251935.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_7251935
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 K0.143 O10 V2, 0.857(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                   11.07370(10)
_cell_length_b                   11.07370(10)
_cell_length_c                   8.39890(10)
_cell_measurement_reflns_used    24218
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      42.0350
_cell_measurement_theta_min      2.1520
_cell_volume                     891.946(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      100(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 0.993
_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      0.0601061000
_diffrn_orient_matrix_UB_12      -0.0008617000
_diffrn_orient_matrix_UB_13      0.0275879000
_diffrn_orient_matrix_UB_21      -0.0356354000
_diffrn_orient_matrix_UB_22      -0.0736431000
_diffrn_orient_matrix_UB_23      -0.0075332000
_diffrn_orient_matrix_UB_31      0.0242387000
_diffrn_orient_matrix_UB_32      0.0066797000
_diffrn_orient_matrix_UB_33      -0.0794746000
_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  0.0544
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_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            49302
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.939
_diffrn_reflns_theta_min         2.124
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    13.254
_exptl_absorpt_correction_T_max  0.473
_exptl_absorpt_correction_T_min  0.214
_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    4.164
_exptl_crystal_description       plate
_exptl_crystal_F_000             1029
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.499
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.505(19)
_refine_ls_extinction_coef       0.0031(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         4357
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0245
_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/[σ²(Fo²)+(0.0369P)²+0.5785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0643
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                4209
_reflns_number_total             4357
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00495k2.cif
_cod_data_source_block           vki_100_00
_cod_original_cell_volume        891.946(19)
_cod_database_code               7251935
_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.
;
_shelx_estimated_absorpt_t_max   0.382
_shelx_estimated_absorpt_t_min   0.212
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.495(19)
 0.505(19)
2. Others
 Sof(K1B)=0.16667*(1-FVAR(2))
 Sof(K1A)=0.16667*FVAR(2)
 Sof(K1D)=0.33333*(1-FVAR(3))
 Sof(K1C)=0.33333*FVAR(3)
 Sof(I1D)=0.33333*(1-FVAR(4))
 Sof(I1C)=0.33333*FVAR(4)
 Sof(I1B)=0.16667*(1-FVAR(5))
 Sof(I1A)=0.16667*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 1.654
_oxdiff_exptl_absorpt_empirical_full_min 0.725
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 0.4296(4) 0.0090(3) Uani 0.84(3) 6 d S T P . .
I1B I 1.0000 1.0000 0.480(6) 0.021(5) Uani 0.16(3) 6 d S T P . .
I1C I 0.3333 0.6667 0.5516(3) 0.0121(3) Uani 0.811(15) 3 d S T P . .
I1D I 0.3333 0.6667 0.492(3) 0.020(2) Uani 0.189(15) 3 d S T P . .
Cu1A Cu 0.35287(5) 0.35287(5) 0.77586(9) 0.01144(12) Uani 1 2 d S T P . .
Cu1B Cu 0.69520(6) 0.69520(6) 0.23290(9) 0.00839(9) Uani 1 2 d S T P . .
Cu2A Cu 0.51287(5) 0.51287(5) 0.50178(8) 0.00556(8) Uani 1 2 d S T P . .
Cu2B Cu 0.83888(4) 0.66526(5) 0.50544(8) 0.00610(7) Uani 1 1 d . . . . .
V1A V 0.34567(6) 0.34567(6) 0.19676(12) 0.00559(11) Uani 1 2 d S T P . .
V1B V 0.68096(6) 0.68096(6) 0.81086(11) 0.00488(11) Uani 1 2 d S T P . .
K1A K 1.0000 1.0000 0.8347(3) 0.0163(5) Uani 0.869(8) 6 d S T P . .
K1B K 1.0000 1.0000 0.0454(15) 0.009(2) Uani 0.131(8) 6 d S T P . .
K1C K 0.3333 0.6667 0.1511(4) 0.0338(7) Uani 0.786(9) 3 d S T P . .
K1D K 0.309(7) 0.637(3) 0.000(2) 0.031(4) Uani 0.071(3) 1 d . . P . .
O1A O 0.3502(3) 0.3502(3) -0.0001(5) 0.0125(6) Uani 1 2 d S T P . .
O1B O 0.6876(4) 0.6876(4) 1.0099(5) 0.0113(6) Uani 1 2 d S T P . .
O2A O 0.3520(3) 0.1996(3) 0.2672(3) 0.0095(4) Uani 1 1 d . . . . .
O2B O 0.4921(3) 0.4921(3) 0.2662(4) 0.0110(6) Uani 1 2 d S T P . .
O2C O 0.5329(3) 0.5329(3) 0.7424(4) 0.0089(5) Uani 1 2 d S T P . .
O2D O 0.8316(3) 0.6864(3) 0.7412(3) 0.0088(4) Uani 1 1 d . . . . .
O3A O 0.3469(3) 0.3469(3) 0.5483(5) 0.0059(5) Uani 1 2 d S T P . .
O3B O 0.6808(3) 0.6808(3) 0.4596(5) 0.0066(5) 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 67.46(2) . 2_655 ?
Cu2A Cu1A Cu2B 67.46(2) . 5_565 ?
Cu2B Cu1A Cu2B 63.02(2) 5_565 2_655 ?
O1A Cu1A Cu2A 143.33(11) 1_556 . ?
O1A Cu1A Cu2B 139.66(7) 1_556 2_655 ?
O1A Cu1A Cu2B 139.66(7) 1_556 5_565 ?
O1A Cu1A O2C 98.94(15) 1_556 . ?
O1A Cu1A O2D 97.24(11) 1_556 5_565 ?
O1A Cu1A O2D 97.24(11) 1_556 2_655 ?
O1A Cu1A O3A 177.10(15) 1_556 . ?
O2C Cu1A Cu2A 44.39(10) . . ?
O2C Cu1A Cu2B 105.00(9) . 2_655 ?
O2C Cu1A Cu2B 105.00(9) . 5_565 ?
O2C Cu1A O2D 127.95(8) . 2_655 ?
O2C Cu1A O2D 127.95(8) . 5_565 ?
O2D Cu1A Cu2A 106.41(8) 2_655 . ?
O2D Cu1A Cu2A 106.41(8) 5_565 . ?
O2D Cu1A Cu2B 42.56(8) 2_655 2_655 ?
O2D Cu1A Cu2B 93.08(8) 2_655 5_565 ?
O2D Cu1A Cu2B 93.08(8) 5_565 2_655 ?
O2D Cu1A Cu2B 42.56(8) 5_565 5_565 ?
O2D Cu1A O2D 98.22(14) 2_655 5_565 ?
O3A Cu1A Cu2A 39.57(9) . . ?
O3A Cu1A Cu2B 38.69(5) . 2_655 ?
O3A Cu1A Cu2B 38.69(5) . 5_565 ?
O3A Cu1A O2C 83.96(14) . . ?
O3A Cu1A O2D 80.89(10) . 2_655 ?
O3A Cu1A O2D 80.89(10) . 5_565 ?
Cu2B Cu1B Cu2A 63.657(19) . . ?
Cu2B Cu1B Cu2A 63.657(19) 4 . ?
Cu2B Cu1B Cu2B 70.08(2) 4 . ?
O1B Cu1B Cu2A 135.62(13) 1_554 . ?
O1B Cu1B Cu2B 142.98(4) 1_554 . ?
O1B Cu1B Cu2B 142.98(4) 1_554 4 ?
O1B Cu1B O2A 98.93(9) 1_554 3_665 ?
O1B Cu1B O2A 98.93(9) 1_554 6_665 ?
O1B Cu1B O2B 94.50(16) 1_554 . ?
O1B Cu1B O3B 172.64(16) 1_554 . ?
O2A Cu1B Cu2A 94.92(8) 6_665 . ?
O2A Cu1B Cu2A 94.92(8) 3_665 . ?
O2A Cu1B Cu2B 111.64(8) 3_665 4 ?
O2A Cu1B Cu2B 44.05(8) 6_665 4 ?
O2A Cu1B Cu2B 111.64(8) 6_665 . ?
O2A Cu1B Cu2B 44.05(8) 3_665 . ?
O2A Cu1B O2A 142.52(16) 6_665 3_665 ?
O2A Cu1B O2B 105.56(8) 6_665 . ?
O2A Cu1B O2B 105.56(8) 3_665 . ?
O2B Cu1B Cu2A 41.12(9) . . ?
O2B Cu1B Cu2B 96.78(8) . 4 ?
O2B Cu1B Cu2B 96.79(8) . . ?
O3B Cu1B Cu2A 37.03(10) . . ?
O3B Cu1B Cu2B 39.77(5) . . ?
O3B Cu1B Cu2B 39.77(5) . 4 ?
O3B Cu1B O2A 83.23(8) . 3_665 ?
O3B Cu1B O2A 83.23(8) . 6_665 ?
O3B Cu1B O2B 78.14(14) . . ?
Cu1A Cu2A Cu1B 175.79(3) . . ?
O2B Cu2A Cu1A 135.78(10) . . ?
O2B Cu2A Cu1B 48.43(10) . . ?
O2B Cu2A O2C 179.64(17) . . ?
O2C Cu2A Cu1A 43.86(9) . . ?
O2C Cu2A Cu1B 131.93(10) . . ?
O3A Cu2A Cu1A 40.40(12) . . ?
O3A Cu2A Cu1B 143.81(13) . . ?
O3A Cu2A O2B 95.38(16) . . ?
O3A Cu2A O2C 84.26(16) . . ?
O3A Cu2A O3B 178.8(2) . . ?
O3B Cu2A Cu1A 138.37(13) . . ?
O3B Cu2A Cu1B 37.42(13) . . ?
O3B Cu2A O2B 85.85(17) . . ?
O3B Cu2A O2C 94.51(15) . . ?
Cu1B Cu2B Cu1A 176.83(2) . 3_665 ?
O2A Cu2B Cu1A 134.16(8) 3_665 3_665 ?
O2A Cu2B Cu1B 44.16(8) 3_665 . ?
O2D Cu2B Cu1A 46.24(8) . 3_665 ?
O2D Cu2B Cu1B 135.36(8) . . ?
O2D Cu2B O2A 178.87(13) . 3_665 ?
O3A Cu2B Cu1A 39.23(12) 3_665 3_665 ?
O3A Cu2B Cu1B 138.61(13) 3_665 . ?
O3A Cu2B O2A 95.22(14) 3_665 3_665 ?
O3A Cu2B O2D 85.08(15) 3_665 . ?
O3B Cu2B Cu1A 141.61(13) . 3_665 ?
O3B Cu2B Cu1B 40.50(12) . . ?
O3B Cu2B O2A 84.05(15) . 3_665 ?
O3B Cu2B O2D 95.63(14) . . ?
O3B Cu2B O3A 178.69(18) . 3_665 ?
O1A V1A O2A 110.47(11) . 4 ?
O1A V1A O2A 110.47(11) . . ?
O1A V1A O2B 108.06(19) . . ?
O2A V1A O2A 112.67(18) . 4 ?
O2B V1A O2A 107.49(12) . 4 ?
O2B V1A O2A 107.49(12) . . ?
O1B V1B O2C 111.84(19) . . ?
O1B V1B O2D 108.31(13) . 4 ?
O1B V1B O2D 108.31(13) . . ?
O2C V1B O2D 110.94(12) . . ?
O2C V1B O2D 110.94(12) . 4 ?
O2D V1B O2D 106.28(18) . 4 ?
V1A O1A Cu1A 179.2(3) . 1_554 ?
V1B O1B Cu1B 179.9(4) . 1_556 ?
Cu2B O2A Cu1B 91.79(11) 2_655 2_655 ?
V1A O2A Cu1B 148.37(16) . 2_655 ?
V1A O2A Cu2B 114.87(14) . 2_655 ?
Cu2A O2B Cu1B 90.45(14) . . ?
V1A O2B Cu1B 153.1(2) . . ?
V1A O2B Cu2A 116.42(19) . . ?
Cu1A O2C Cu2A 91.75(14) . . ?
V1B O2C Cu1A 152.6(2) . . ?
V1B O2C Cu2A 115.61(18) . . ?
Cu2B O2D Cu1A 91.19(11) . 3_665 ?
V1B O2D Cu1A 150.05(16) . 3_665 ?
V1B O2D Cu2B 115.00(14) . . ?
Cu2A O3A Cu1A 100.03(16) . . ?
Cu2A O3A Cu2B 119.45(11) . 5_565 ?
Cu2A O3A Cu2B 119.45(11) . 2_655 ?
Cu2B O3A Cu1A 102.09(14) 5_565 . ?
Cu2B O3A Cu1A 102.09(14) 2_655 . ?
Cu2B O3A Cu2B 109.69(16) 2_655 5_565 ?
Cu2A O3B Cu1B 105.56(18) . . ?
Cu2B O3B Cu1B 99.73(14) 4 . ?
Cu2B O3B Cu1B 99.73(14) . . ?
Cu2B O3B Cu2A 111.93(12) . . ?
Cu2B O3B Cu2A 111.92(12) 4 . ?
Cu2B O3B Cu2B 124.41(19) 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
I1C I1D 0.501(19) . ?
Cu1A Cu2A 2.9050(8) . ?
Cu1A Cu2B 2.9565(8) 5_565 ?
Cu1A Cu2B 2.9565(8) 2_655 ?
Cu1A O1A 1.882(4) 1_556 ?
Cu1A O2C 2.014(3) . ?
Cu1A O2D 2.136(3) 2_655 ?
Cu1A O2D 2.136(3) 5_565 ?
Cu1A O3A 1.912(4) . ?
Cu1B Cu2A 3.0292(8) . ?
Cu1B Cu2B 2.8998(8) 4 ?
Cu1B Cu2B 2.8998(8) . ?
Cu1B O1B 1.875(4) 1_554 ?
Cu1B O2A 2.021(3) 3_665 ?
Cu1B O2A 2.021(3) 6_665 ?
Cu1B O2B 2.267(4) . ?
Cu1B O3B 1.911(4) . ?
Cu2A O2B 1.992(4) . ?
Cu2A O2C 2.033(3) . ?
Cu2A O3A 1.879(3) . ?
Cu2A O3B 1.893(4) . ?
Cu2B Cu1A 2.9564(8) 3_665 ?
Cu2B O2A 2.017(3) 3_665 ?
Cu2B O2D 2.000(3) . ?
Cu2B O3A 1.8899(19) 3_665 ?
Cu2B O3B 1.8822(17) . ?
V1A O1A 1.654(4) . ?
V1A O2A 1.757(3) . ?
V1A O2A 1.757(3) 4 ?
V1A O2B 1.723(4) . ?
V1B O1B 1.673(4) . ?
V1B O2C 1.737(3) . ?
V1B O2D 1.740(3) . ?
V1B O2D 1.740(3) 4 ?
O1A Cu1A 1.882(4) 1_554 ?
O1B Cu1B 1.875(4) 1_556 ?
O2A Cu1B 2.021(3) 2_655 ?
O2A Cu2B 2.017(3) 2_655 ?
O2D Cu1A 2.136(3) 3_665 ?
O3A Cu2B 1.8899(19) 5_565 ?
O3A Cu2B 1.8899(19) 2_655 ?
O3B Cu2B 1.8822(17) 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) . . . 2_655 ?
Cu1A Cu2A O3A Cu2B 110.1(2) . . . 5_565 ?
Cu1A Cu2A O3B Cu1B 180.000(0) . . . . ?
Cu1A Cu2A O3B Cu2B -72.47(18) . . . 4 ?
Cu1A Cu2A O3B Cu2B 72.47(18) . . . . ?
Cu1A Cu2B O3B Cu1B 176.26(4) 3_665 . . . ?
Cu1A Cu2B O3B Cu2A -72.5(2) 3_665 . . . ?
Cu1A Cu2B O3B Cu2B 67.3(3) 3_665 . . 4 ?
Cu1B Cu2A O3A Cu1A 180.000(0) . . . . ?
Cu1B Cu2A O3A Cu2B -69.9(2) . . . 5_565 ?
Cu1B Cu2A O3A Cu2B 69.9(2) . . . 2_655 ?
Cu1B Cu2A O3B Cu2B -107.53(18) . . . . ?
Cu1B Cu2A O3B Cu2B 107.53(18) . . . 4 ?
Cu1B Cu2B O3B Cu2A 111.2(2) . . . . ?
Cu1B Cu2B O3B Cu2B -109.0(3) . . . 4 ?
O1A V1A O2A Cu1B -31.3(3) . . . 2_655 ?
O1A V1A O2A Cu2B -176.20(16) . . . 2_655 ?
O1A V1A O2B Cu1B 0.000(0) . . . . ?
O1A V1A O2B Cu2A 180.0 . . . . ?
O1B V1B O2C Cu1A 0.000(0) . . . . ?
O1B V1B O2C Cu2A 180.000(0) . . . . ?
O1B V1B O2D Cu1A 26.8(4) . . . 3_665 ?
O1B V1B O2D Cu2B 175.61(16) . . . . ?
O2A Cu2B O3B Cu1B -8.66(13) 3_665 . . . ?
O2A Cu2B O3B Cu2A 102.6(2) 3_665 . . . ?
O2A Cu2B O3B Cu2B -117.6(2) 3_665 . . 4 ?
O2A V1A O2A Cu1B 92.8(3) 4 . . 2_655 ?
O2A V1A O2A Cu2B -52.1(2) 4 . . 2_655 ?
O2A V1A O2B Cu1B -119.23(11) 4 . . . ?
O2A V1A O2B Cu1B 119.23(11) . . . . ?
O2A V1A O2B Cu2A -60.77(11) . . . . ?
O2A V1A O2B Cu2A 60.77(11) 4 . . . ?
O2B Cu2A O3A Cu1A 180.0 . . . . ?
O2B Cu2A O3A Cu2B 69.9(2) . . . 2_655 ?
O2B Cu2A O3A Cu2B -69.9(2) . . . 5_565 ?
O2B Cu2A O3B Cu1B 0.0 . . . . ?
O2B Cu2A O3B Cu2B -107.53(18) . . . . ?
O2B Cu2A O3B Cu2B 107.53(18) . . . 4 ?
O2B V1A O2A Cu1B -149.0(3) . . . 2_655 ?
O2B V1A O2A Cu2B 66.11(18) . . . 2_655 ?
O2C Cu2A O3A Cu1A 0.0 . . . . ?
O2C Cu2A O3A Cu2B -110.1(2) . . . 2_655 ?
O2C Cu2A O3A Cu2B 110.1(2) . . . 5_565 ?
O2C Cu2A O3B Cu1B 180.0 . . . . ?
O2C Cu2A O3B Cu2B -72.47(18) . . . 4 ?
O2C Cu2A O3B Cu2B 72.47(18) . . . . ?
O2C V1B O2D Cu1A -96.3(3) . . . 3_665 ?
O2C V1B O2D Cu2B 52.51(19) . . . . ?
O2D Cu2B O3B Cu1B 170.25(13) . . . . ?
O2D Cu2B O3B Cu2A -78.50(19) . . . . ?
O2D Cu2B O3B Cu2B 61.3(3) . . . 4 ?
O2D V1B O2C Cu1A 121.05(12) . . . . ?
O2D V1B O2C Cu1A -121.05(12) 4 . . . ?
O2D V1B O2C Cu2A -58.95(12) . . . . ?
O2D V1B O2C Cu2A 58.95(12) 4 . . . ?
O2D V1B O2D Cu1A 143.0(2) 4 . . 3_665 ?
O2D V1B O2D Cu2B -68.2(2) 4 . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.495(19)
2 0.505(19)
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
8.3939 6.8515 2.4647 0.5666 -0.8223 0.0533
9.5093 5.7953 -1.6875 0.5200 -0.7529 0.4033
2.3774 -3.4304 -11.5356 -0.1724 0.2548 0.9515
-7.6253 -7.0302 -4.0749 -0.5647 0.8202 0.0921
-2.5048 3.3454 11.5416 0.1650 -0.2441 -0.9556
-9.4866 -5.8564 1.5127 -0.5234 0.7579 -0.3893
-13.1590 13.8554 0.0926 -0.8003 -0.5521 -0.2338
-9.2700 12.2347 -6.8175 -0.7558 -0.5193 0.3988
1.3858 2.6443 -11.4251 -0.2342 -0.1580 0.9593
13.3084 -13.5342 -1.4250 0.7723 0.5332 0.3454
-0.8038 -3.2440 11.3848 0.2686 0.1818 -0.9460
2.0511 -0.0168 11.7035 0.4462 -0.1600 -0.8805
14.6826 -2.8494 0.8490 0.9084 -0.3198 0.2694
-2.6900 0.1449 -11.6149 -0.4822 0.1727 0.8589
-14.6908 2.8538 -0.7640 -0.9065 0.3191 -0.2763
-5.4457 9.5813 9.3307 -0.0782 -0.5818 -0.8095
-2.4072 14.5150 1.0058 -0.1294 -0.9907 -0.0413
0.5891 11.9753 -4.9569 -0.1117 -0.8655 0.4882
5.4370 -9.6575 -9.2878 0.0789 0.5874 0.8054
1.9096 -14.3756 0.0700 0.1291 0.9901 -0.0553
-2.6233 -8.0255 8.3299 0.0790 0.6218 -0.7792
-8.9062 15.4329 1.4641 -0.5082 -0.8302 -0.2291
-7.0820 15.1680 -2.7752 -0.5153 -0.8437 0.1502
8.4667 -15.5936 -0.1372 0.5185 0.8477 0.1120
9.4097 -13.0036 -6.0383 0.4102 0.6678 0.6211
