# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_vki_160_00
_database_code_depnum_ccdc_archive 'CCDC 2450788'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-05-13 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_audit_creation_date             2025-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '6(I0.167), Cu5 K0.431 O10 V2, 0.569(K)'
_chemical_formula_sum            'Cu5 I K O10 V2'
_chemical_formula_weight         745.58
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'K3 I3 Cu15 V6 O30'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           157
_space_group_name_H-M_alt        'P 3 1 m'
_space_group_name_Hall           'P 3 -2'
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'

_cell_length_a                   11.08050(10)
_cell_length_b                   11.08050(10)
_cell_length_c                   8.39740(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     892.882(19)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    22135
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      41.8350
_cell_measurement_theta_min      2.4060
_shelx_estimated_absorpt_T_max   0.382
_shelx_estimated_absorpt_T_min   0.212
_exptl_absorpt_coefficient_mu    13.240
_exptl_absorpt_correction_T_max  0.474
_exptl_absorpt_correction_T_min  0.215
_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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1029
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

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
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
8.4055 6.8518 2.4551 0.5666 -0.8223 0.0533
9.5212 5.7898 -1.6963 0.5200 -0.7529 0.4033
2.3771 -3.4460 -11.5325 -0.1724 0.2548 0.9515
-7.6364 -7.0328 -4.0652 -0.5647 0.8202 0.0921
-2.5046 3.3611 11.5385 0.1650 -0.2441 -0.9556
-9.4985 -5.8512 1.5215 -0.5234 0.7579 -0.3893
-13.1619 13.8667 0.0862 -0.8003 -0.5521 -0.2338
-9.2708 12.2354 -6.8233 -0.7558 -0.5193 0.3988
1.3884 2.6310 -11.4268 -0.2342 -0.1580 0.9593
13.3117 -13.5470 -1.4189 0.7723 0.5332 0.3454
-0.8063 -3.2313 11.3867 0.2686 0.1818 -0.9460
2.0531 -0.0044 11.7014 0.4462 -0.1600 -0.8805
14.6937 -2.8572 0.8453 0.9084 -0.3198 0.2694
-2.6925 0.1330 -11.6126 -0.4822 0.1727 0.8589
-14.7019 2.8617 -0.7602 -0.9065 0.3191 -0.2763
-5.4443 9.5979 9.3238 -0.0782 -0.5818 -0.8095
-2.4004 14.5217 0.9943 -0.1294 -0.9907 -0.0413
0.5969 11.9727 -4.9669 -0.1117 -0.8655 0.4882
5.4355 -9.6741 -9.2809 0.0789 0.5874 0.8054
1.9025 -14.3808 0.0815 0.1291 0.9901 -0.0553
-2.6304 -8.0168 8.3370 0.0790 0.6218 -0.7792
-8.9044 15.4440 1.4545 -0.5082 -0.8302 -0.2291
-7.0789 15.1730 -2.7849 -0.5153 -0.8437 0.1502
8.4645 -15.6030 -0.1275 0.5185 0.8477 0.1120
9.4098 -13.0195 -6.0305 0.4102 0.6678 0.6211

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0253
_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            49389
_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         41.907
_diffrn_reflns_theta_min         2.122
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(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      0.0600646000
_diffrn_orient_matrix_UB_12      -0.0008749000
_diffrn_orient_matrix_UB_13      0.0275903000
_diffrn_orient_matrix_UB_21      -0.0356474000
_diffrn_orient_matrix_UB_22      -0.0736060000
_diffrn_orient_matrix_UB_23      -0.0074478000
_diffrn_orient_matrix_UB_31      0.0241880000
_diffrn_orient_matrix_UB_32      0.0065950000
_diffrn_orient_matrix_UB_33      -0.0794912000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                4124
_reflns_number_total             4359
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         1.659
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.166
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_coef       0.0043(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   1.067
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         4359
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0257
_refine_ls_restrained_S_all      1.067
_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)+(0.0380P)²+0.3047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0685
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.51(2)
 0.49(2)
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)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.4318(3) 0.0124(6) Uani 0.73(5) 6 d S T P . .
I1B I 1.0000 1.0000 0.465(6) 0.033(3) Uani 0.27(5) 6 d S T P . .
I1C I 0.3333 0.6667 0.5505(6) 0.0165(4) Uani 0.74(3) 3 d S T P . .
I1D I 0.3333 0.6667 0.502(4) 0.024(3) Uani 0.26(3) 3 d S T P . .
Cu1A Cu 0.35232(6) 0.35232(6) 0.77571(12) 0.01377(13) Uani 1 2 d S T P . .
Cu1B Cu 0.69370(7) 0.69370(7) 0.23268(12) 0.01051(10) Uani 1 2 d S T P . .
Cu2A Cu 0.51225(5) 0.51225(5) 0.50160(10) 0.00742(9) Uani 1 2 d S T P . .
Cu2B Cu 0.83866(5) 0.66545(5) 0.50541(10) 0.00783(7) Uani 1 1 d . . . . .
V1A V 0.34498(6) 0.34498(6) 0.19686(14) 0.00665(12) Uani 1 2 d S T P . .
V1B V 0.68029(7) 0.68029(7) 0.81085(13) 0.00582(11) Uani 1 2 d S T P . .
K1A K 1.0000 1.0000 0.8372(4) 0.0259(7) Uani 0.865(10) 6 d S T P . .
K1B K 1.0000 1.0000 0.0460(15) 0.013(3) Uani 0.135(10) 6 d S T P . .
K1C K 0.3333 0.6667 0.1489(6) 0.0406(18) Uani 0.65(2) 3 d S T P . .
K1D K 0.2945(12) 0.636(2) 0.051(6) 0.113(15) Uani 0.118(7) 1 d . . P . .
O1A O 0.3496(4) 0.3496(4) -0.0008(6) 0.0152(7) Uani 1 2 d S T P . .
O1B O 0.6863(4) 0.6863(4) 1.0096(6) 0.0139(7) Uani 1 2 d S T P . .
O2A O 0.3512(3) 0.1992(3) 0.2666(4) 0.0115(4) Uani 1 1 d . . . . .
O2B O 0.4908(3) 0.4908(3) 0.2657(5) 0.0144(7) Uani 1 2 d S T P . .
O2C O 0.5321(3) 0.5321(3) 0.7417(4) 0.0109(6) Uani 1 2 d S T P . .
O2D O 0.8303(3) 0.6854(3) 0.7411(4) 0.0109(4) Uani 1 1 d . . . . .
O3A O 0.3460(3) 0.3460(3) 0.5481(5) 0.0074(5) Uani 1 2 d S T P . .
O3B O 0.6798(3) 0.6798(3) 0.4595(5) 0.0068(5) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.9049(9) . ?
Cu1A Cu2B 2.9562(9) 5_565 ?
Cu1A Cu2B 2.9562(9) 2_655 ?
Cu1A O1A 1.877(5) 1_556 ?
Cu1A O2C 2.012(4) . ?
Cu1A O2D 2.140(3) 5_565 ?
Cu1A O2D 2.140(3) 2_655 ?
Cu1A O3A 1.912(5) . ?
Cu1B Cu2A 3.0236(9) . ?
Cu1B Cu2B 2.9027(9) . ?
Cu1B Cu2B 2.9027(9) 4 ?
Cu1B O1B 1.875(5) 1_554 ?
Cu1B O2A 2.026(3) 6_665 ?
Cu1B O2A 2.026(3) 3_665 ?
Cu1B O2B 2.265(4) . ?
Cu1B O3B 1.911(4) . ?
Cu2A O2B 1.995(4) . ?
Cu2A O2C 2.029(4) . ?
Cu2A O3A 1.883(3) . ?
Cu2A O3B 1.890(3) . ?
Cu2B Cu1A 2.9562(9) 3_665 ?
Cu2B O2A 2.022(3) 3_665 ?
Cu2B O2D 1.998(3) . ?
Cu2B O3A 1.8891(19) 3_665 ?
Cu2B O3B 1.8846(18) . ?
V1A O1A 1.660(5) . ?
V1A O2A 1.751(3) . ?
V1A O2A 1.751(3) 4 ?
V1A O2B 1.717(4) . ?
V1B O1B 1.670(5) . ?
V1B O2C 1.741(4) . ?
V1B O2D 1.737(3) . ?
V1B O2D 1.737(3) 4 ?
O1A Cu1A 1.877(5) 1_554 ?
O1B Cu1B 1.875(5) 1_556 ?
O2A Cu1B 2.026(3) 2_655 ?
O2A Cu2B 2.022(3) 2_655 ?
O2D Cu1A 2.140(3) 3_665 ?
O3A Cu2B 1.8892(19) 2_655 ?
O3A Cu2B 1.8892(19) 5_565 ?
O3B Cu2B 1.8846(18) 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
Cu2A Cu1A Cu2B 67.46(2) . 5_565 ?
Cu2A Cu1A Cu2B 67.46(2) . 2_655 ?
Cu2B Cu1A Cu2B 63.17(2) 2_655 5_565 ?
O1A Cu1A Cu2A 143.34(13) 1_556 . ?
O1A Cu1A Cu2B 139.62(7) 1_556 5_565 ?
O1A Cu1A Cu2B 139.62(7) 1_556 2_655 ?
O1A Cu1A O2C 99.07(16) 1_556 . ?
O1A Cu1A O2D 97.22(12) 1_556 2_655 ?
O1A Cu1A O2D 97.22(12) 1_556 5_565 ?
O1A Cu1A O3A 176.99(16) 1_556 . ?
O2C Cu1A Cu2A 44.26(10) . . ?
O2C Cu1A Cu2B 104.86(9) . 5_565 ?
O2C Cu1A Cu2B 104.86(9) . 2_655 ?
O2C Cu1A O2D 127.51(9) . 5_565 ?
O2C Cu1A O2D 127.51(9) . 2_655 ?
O2D Cu1A Cu2A 106.22(9) 5_565 . ?
O2D Cu1A Cu2A 106.22(9) 2_655 . ?
O2D Cu1A Cu2B 42.52(8) 5_565 5_565 ?
O2D Cu1A Cu2B 93.44(9) 5_565 2_655 ?
O2D Cu1A Cu2B 93.44(9) 2_655 5_565 ?
O2D Cu1A Cu2B 42.52(8) 2_655 2_655 ?
O2D Cu1A O2D 99.08(15) 5_565 2_655 ?
O3A Cu1A Cu2A 39.68(10) . . ?
O3A Cu1A Cu2B 38.67(5) . 5_565 ?
O3A Cu1A Cu2B 38.67(5) . 2_655 ?
O3A Cu1A O2C 83.94(15) . . ?
O3A Cu1A O2D 80.85(10) . 5_565 ?
O3A Cu1A O2D 80.85(10) . 2_655 ?
Cu2B Cu1B Cu2A 63.82(2) . . ?
Cu2B Cu1B Cu2A 63.82(2) 4 . ?
Cu2B Cu1B Cu2B 69.86(3) 4 . ?
O1B Cu1B Cu2A 135.83(14) 1_554 . ?
O1B Cu1B Cu2B 142.93(5) 1_554 . ?
O1B Cu1B Cu2B 142.93(5) 1_554 4 ?
O1B Cu1B O2A 98.82(9) 1_554 3_665 ?
O1B Cu1B O2A 98.82(9) 1_554 6_665 ?
O1B Cu1B O2B 94.55(18) 1_554 . ?
O1B Cu1B O3B 172.89(17) 1_554 . ?
O2A Cu1B Cu2A 95.41(8) 6_665 . ?
O2A Cu1B Cu2A 95.41(8) 3_665 . ?
O2A Cu1B Cu2B 111.28(9) 3_665 4 ?
O2A Cu1B Cu2B 44.12(8) 6_665 4 ?
O2A Cu1B Cu2B 111.28(9) 6_665 . ?
O2A Cu1B Cu2B 44.12(8) 3_665 . ?
O2A Cu1B O2A 141.39(17) 6_665 3_665 ?
O2A Cu1B O2B 106.25(9) 6_665 . ?
O2A Cu1B O2B 106.25(9) 3_665 . ?
O2B Cu1B Cu2A 41.28(11) . . ?
O2B Cu1B Cu2B 97.14(9) . 4 ?
O2B Cu1B Cu2B 97.14(9) . . ?
O3B Cu1B Cu2A 37.06(11) . . ?
O3B Cu1B Cu2B 39.78(5) . . ?
O3B Cu1B Cu2B 39.78(5) . 4 ?
O3B Cu1B O2A 83.35(9) . 3_665 ?
O3B Cu1B O2A 83.35(9) . 6_665 ?
O3B Cu1B O2B 78.34(15) . . ?
Cu1A Cu2A Cu1B 175.91(3) . . ?
O2B Cu2A Cu1A 135.58(11) . . ?
O2B Cu2A Cu1B 48.51(11) . . ?
O2B Cu2A O2C 179.40(18) . . ?
O2C Cu2A Cu1A 43.82(10) . . ?
O2C Cu2A Cu1B 132.09(11) . . ?
O3A Cu2A Cu1A 40.43(14) . . ?
O3A Cu2A Cu1B 143.66(15) . . ?
O3A Cu2A O2B 95.15(17) . . ?
O3A Cu2A O2C 84.25(18) . . ?
O3A Cu2A O3B 178.8(2) . . ?
O3B Cu2A Cu1A 138.37(14) . . ?
O3B Cu2A Cu1B 37.54(13) . . ?
O3B Cu2A O2B 86.05(18) . . ?
O3B Cu2A O2C 94.55(16) . . ?
Cu1B Cu2B Cu1A 177.04(3) . 3_665 ?
O2A Cu2B Cu1A 134.05(9) 3_665 3_665 ?
O2A Cu2B Cu1B 44.23(8) 3_665 . ?
O2D Cu2B Cu1A 46.37(8) . 3_665 ?
O2D Cu2B Cu1B 135.29(8) . . ?
O2D Cu2B O2A 179.00(14) . 3_665 ?
O3A Cu2B Cu1A 39.24(14) 3_665 3_665 ?
O3A Cu2B Cu1B 138.63(14) 3_665 . ?
O3A Cu2B O2A 95.09(15) 3_665 3_665 ?
O3A Cu2B O2D 85.24(17) 3_665 . ?
O3B Cu2B Cu1A 141.64(13) . 3_665 ?
O3B Cu2B Cu1B 40.45(13) . . ?
O3B Cu2B O2A 84.12(16) . 3_665 ?
O3B Cu2B O2D 95.54(14) . . ?
O3B Cu2B O3A 178.8(2) . 3_665 ?
O1A V1A O2A 110.34(12) . . ?
O1A V1A O2A 110.34(12) . 4 ?
O1A V1A O2B 107.9(2) . . ?
O2A V1A O2A 112.75(19) 4 . ?
O2B V1A O2A 107.64(13) . . ?
O2B V1A O2A 107.64(13) . 4 ?
O1B V1B O2C 111.8(2) . . ?
O1B V1B O2D 108.50(14) . 4 ?
O1B V1B O2D 108.50(14) . . ?
O2D V1B O2C 110.74(13) . . ?
O2D V1B O2C 110.74(13) 4 . ?
O2D V1B O2D 106.4(2) 4 . ?
V1A O1A Cu1A 179.2(3) . 1_554 ?
V1B O1B Cu1B 179.8(4) . 1_556 ?
Cu2B O2A Cu1B 91.64(12) 2_655 2_655 ?
V1A O2A Cu1B 148.94(18) . 2_655 ?
V1A O2A Cu2B 114.85(15) . 2_655 ?
Cu2A O2B Cu1B 90.21(15) . . ?
V1A O2B Cu1B 153.3(2) . . ?
V1A O2B Cu2A 116.5(2) . . ?
Cu1A O2C Cu2A 91.92(15) . . ?
V1B O2C Cu1A 152.4(2) . . ?
V1B O2C Cu2A 115.70(19) . . ?
Cu2B O2D Cu1A 91.11(12) . 3_665 ?
V1B O2D Cu1A 150.21(18) . 3_665 ?
V1B O2D Cu2B 115.28(15) . . ?
Cu2A O3A Cu1A 99.90(17) . . ?
Cu2A O3A Cu2B 119.30(12) . 2_655 ?
Cu2A O3A Cu2B 119.30(12) . 5_565 ?
Cu2B O3A Cu1A 102.09(15) 2_655 . ?
Cu2B O3A Cu1A 102.09(15) 5_565 . ?
Cu2B O3A Cu2B 110.08(17) 5_565 2_655 ?
Cu2A O3B Cu1B 105.40(19) . . ?
Cu2B O3B Cu1B 99.77(14) 4 . ?
Cu2B O3B Cu1B 99.77(14) . . ?
Cu2B O3B Cu2A 112.27(12) . . ?
Cu2B O3B Cu2A 112.27(12) 4 . ?
Cu2B O3B Cu2B 123.7(2) 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 110.0(2) . . . 5_565 ?
Cu1A Cu2A O3A Cu2B -110.0(2) . . . 2_655 ?
Cu1A Cu2A O3B Cu1B 180.000(0) . . . . ?
Cu1A Cu2A O3B Cu2B -72.36(19) . . . 4 ?
Cu1A Cu2A O3B Cu2B 72.36(19) . . . . ?
Cu1A Cu2B O3B Cu1B 176.69(4) 3_665 . . . ?
Cu1A Cu2B O3B Cu2A -72.1(2) 3_665 . . . ?
Cu1A Cu2B O3B Cu2B 67.9(3) 3_665 . . 4 ?
Cu1B Cu2A O3A Cu1A 180.000(0) . . . . ?
Cu1B Cu2A O3A Cu2B 70.0(2) . . . 2_655 ?
Cu1B Cu2A O3A Cu2B -70.0(2) . . . 5_565 ?
Cu1B Cu2A O3B Cu2B -107.64(19) . . . . ?
Cu1B Cu2A O3B Cu2B 107.64(19) . . . 4 ?
Cu1B Cu2B O3B Cu2A 111.2(2) . . . . ?
Cu1B Cu2B O3B Cu2B -108.8(3) . . . 4 ?
O1A V1A O2A Cu1B -30.3(4) . . . 2_655 ?
O1A V1A O2A Cu2B -176.45(17) . . . 2_655 ?
O1A V1A O2B Cu1B 0.000(0) . . . . ?
O1A V1A O2B Cu2A 180.000(0) . . . . ?
O1B V1B O2C Cu1A 0.000(0) . . . . ?
O1B V1B O2C Cu2A 180.0 . . . . ?
O1B V1B O2D Cu1A 25.6(4) . . . 3_665 ?
O1B V1B O2D Cu2B 175.80(18) . . . . ?
O2A Cu2B O3B Cu1B -8.34(13) 3_665 . . . ?
O2A Cu2B O3B Cu2A 102.9(2) 3_665 . . . ?
O2A Cu2B O3B Cu2B -117.1(3) 3_665 . . 4 ?
O2A V1A O2A Cu1B 93.6(4) 4 . . 2_655 ?
O2A V1A O2A Cu2B -52.6(3) 4 . . 2_655 ?
O2A V1A O2B Cu1B 119.10(12) . . . . ?
O2A V1A O2B Cu1B -119.10(12) 4 . . . ?
O2A V1A O2B Cu2A 60.90(12) 4 . . . ?
O2A V1A O2B Cu2A -60.90(12) . . . . ?
O2B Cu2A O3A Cu1A 180.0 . . . . ?
O2B Cu2A O3A Cu2B -70.0(2) . . . 5_565 ?
O2B Cu2A O3A Cu2B 70.0(2) . . . 2_655 ?
O2B Cu2A O3B Cu1B 0.000(0) . . . . ?
O2B Cu2A O3B Cu2B -107.64(19) . . . . ?
O2B Cu2A O3B Cu2B 107.64(19) . . . 4 ?
O2B V1A O2A Cu1B -147.9(3) . . . 2_655 ?
O2B V1A O2A Cu2B 66.0(2) . . . 2_655 ?
O2C Cu2A O3A Cu1A 0.0 . . . . ?
O2C Cu2A O3A Cu2B 110.0(2) . . . 5_565 ?
O2C Cu2A O3A Cu2B -110.0(2) . . . 2_655 ?
O2C Cu2A O3B Cu1B 180.0 . . . . ?
O2C Cu2A O3B Cu2B 72.36(19) . . . . ?
O2C Cu2A O3B Cu2B -72.36(19) . . . 4 ?
O2C V1B O2D Cu1A -97.4(4) . . . 3_665 ?
O2C V1B O2D Cu2B 52.8(2) . . . . ?
O2D Cu2B O3B Cu1B 170.71(13) . . . . ?
O2D Cu2B O3B Cu2A -78.1(2) . . . . ?
O2D Cu2B O3B Cu2B 61.9(3) . . . 4 ?
O2D V1B O2C Cu1A 121.10(13) . . . . ?
O2D V1B O2C Cu1A -121.10(13) 4 . . . ?
O2D V1B O2C Cu2A 58.90(13) 4 . . . ?
O2D V1B O2C Cu2A -58.90(13) . . . . ?
O2D V1B O2D Cu1A 142.2(2) 4 . . 3_665 ?
O2D V1B O2D Cu2B -67.6(2) 4 . . . ?

_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 1.631
_oxdiff_exptl_absorpt_empirical_full_min 0.705
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(2)
2 0.49(2)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_vki_380_00
_database_code_depnum_ccdc_archive 'CCDC 2450799'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-05-13 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_audit_creation_date             2025-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '6(I0.167), Cu5 K0.438 O10 V2, 0.562(K)'
_chemical_formula_sum            'Cu5 I K O10 V2'
_chemical_formula_weight         745.58
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'K3 I3 Cu15 V6 O30'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           157
_space_group_name_H-M_alt        'P 3 1 m'
_space_group_name_Hall           'P 3 -2'
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'

_cell_length_a                   11.1159(2)
_cell_length_b                   11.1159(2)
_cell_length_c                   8.39570(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     898.41(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    14702
_cell_measurement_temperature    380.0(1)
_cell_measurement_theta_max      41.5460
_cell_measurement_theta_min      2.4060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.158
_exptl_absorpt_correction_T_max  0.476
_exptl_absorpt_correction_T_min  0.217
_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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.134
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1029
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
-2 3 12 0.0439
-10 -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

_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.082
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
8.4512 6.8617 2.4225 0.5666 -0.8223 0.0533
9.5600 5.7903 -1.7290 0.5200 -0.7529 0.4033
2.3546 -3.4726 -11.5303 -0.1724 0.2548 0.9515
-7.6833 -7.0462 -4.0340 -0.5647 0.8202 0.0921
-2.4827 3.3877 11.5368 0.1650 -0.2441 -0.9556
-9.5377 -5.8520 1.5543 -0.5234 0.7579 -0.3893
-13.1944 13.9163 0.0869 -0.8003 -0.5521 -0.2338
-9.3069 12.2671 -6.8277 -0.7558 -0.5193 0.3988
1.3697 2.6205 -11.4348 -0.2342 -0.1580 0.9593
13.3420 -13.5977 -1.4205 0.7723 0.5332 0.3454
-0.7863 -3.2230 11.3947 0.2686 0.1818 -0.9460
2.0885 0.0088 11.6965 0.4462 -0.1600 -0.8805
14.7475 -2.8806 0.8187 0.9084 -0.3198 0.2694
-2.7300 0.1210 -11.6066 -0.4822 0.1727 0.8589
-14.7555 2.8852 -0.7337 -0.9065 0.3191 -0.2763
-5.4311 9.6402 9.3159 -0.0782 -0.5818 -0.8095
-2.3894 14.5612 0.9700 -0.1294 -0.9907 -0.0413
0.6019 11.9945 -4.9924 -0.1117 -0.8655 0.4882
5.4223 -9.7165 -9.2728 0.0789 0.5874 0.8054
1.8924 -14.4179 0.1066 0.1291 0.9901 -0.0553
-2.6303 -8.0220 8.3588 0.0790 0.6218 -0.7792
-8.9157 15.4941 1.4426 -0.5082 -0.8302 -0.2291
-7.0937 15.2147 -2.8002 -0.5153 -0.8437 0.1502
8.4771 -15.6512 -0.1143 0.5185 0.8477 0.1120
9.4151 -13.0705 -6.0245 0.4102 0.6678 0.6211

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0267
_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            49731
_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         41.958
_diffrn_reflns_theta_min         2.116
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      380.0(1)
_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      0.0598988000
_diffrn_orient_matrix_UB_12      -0.0008894000
_diffrn_orient_matrix_UB_13      0.0274506000
_diffrn_orient_matrix_UB_21      -0.0356172000
_diffrn_orient_matrix_UB_22      -0.0733992000
_diffrn_orient_matrix_UB_23      -0.0072658000
_diffrn_orient_matrix_UB_31      0.0239305000
_diffrn_orient_matrix_UB_32      0.0063883000
_diffrn_orient_matrix_UB_33      -0.0795589000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                3551
_reflns_number_total             4386
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         2.276
_refine_diff_density_min         -1.868
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(6)
_refine_ls_extinction_coef       0.0080(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         4386
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.057
_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)+(0.0426P)²+1.0287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0945
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.49(6)
 0.51(6)
2. Uiso/Uaniso restraints and constraints
Uanis(O1A) = Uanis(O1B)
3. 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)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.427(4) 0.010(9) Uani 0.04(3) 6 d S T P . .
I1B I 1.0000 1.0000 0.4559(12) 0.0378(7) Uani 0.96(3) 6 d S T P . .
I1C I 0.3333 0.6667 0.531(2) 0.0372(17) Uani 0.79(5) 3 d S T P . .
I1D I 0.3333 0.6667 0.474(4) 0.026(2) Uani 0.21(5) 3 d S T P . .
Cu1A Cu 0.34915(11) 0.34915(11) 0.7696(3) 0.0265(3) Uani 1 2 d S T P . .
Cu1B Cu 0.68290(13) 0.68290(13) 0.2262(2) 0.0197(2) Uani 1 2 d S T P . .
Cu2A Cu 0.50823(10) 0.50823(10) 0.4952(2) 0.01482(17) Uani 1 2 d S T P . .
Cu2B Cu 0.83724(11) 0.66645(10) 0.4982(2) 0.01552(12) Uani 1 1 d . . . . .
V1A V 0.34156(11) 0.34156(11) 0.1902(3) 0.0123(3) Uani 1 2 d S T P . .
V1B V 0.67570(12) 0.67570(12) 0.8050(2) 0.0107(2) Uani 1 2 d S T P . .
K1A K 1.0000 1.0000 0.8554(18) 0.080(4) Uani 0.74(2) 6 d S T P . .
K1B K 1.0000 1.0000 0.029(5) 0.076(9) Uani 0.26(2) 6 d S T P . .
K1C K 0.302(3) 0.6330(18) 0.111(3) 0.100(9) Uani 0.219(13) 1 d . . P . .
K1D K 0.3333 0.6667 0.013(4) 0.130(15) Uani 0.34(4) 3 d S T P . .
O1A O 0.3436(6) 0.3436(6) -0.0137(15) 0.0266(7) Uani 1 2 d S T P . .
O1B O 0.6805(6) 0.6805(6) 0.9976(14) 0.0266(7) Uani 1 2 d S T P . .
O2A O 0.3458(5) 0.1959(7) 0.2601(9) 0.0211(11) Uani 1 1 d . . . . .
O2B O 0.4888(8) 0.4888(8) 0.2600(12) 0.0254(17) Uani 1 2 d S T P . .
O2C O 0.5283(7) 0.5283(7) 0.7362(10) 0.0234(15) Uani 1 2 d S T P . .
O2D O 0.8234(7) 0.6790(6) 0.7361(9) 0.0213(12) Uani 1 1 d . . . . .
O3A O 0.3413(4) 0.3413(4) 0.5416(10) 0.0085(12) Uani 1 2 d S T P . .
O3B O 0.6761(5) 0.6761(5) 0.4519(13) 0.0141(15) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.904(3) . ?
Cu1A Cu2B 2.968(3) 5_565 ?
Cu1A Cu2B 2.968(3) 2_655 ?
Cu1A O1A 1.821(11) 1_556 ?
Cu1A O2C 2.011(8) . ?
Cu1A O2D 2.155(7) 5_565 ?
Cu1A O2D 2.155(7) 2_655 ?
Cu1A O3A 1.916(8) . ?
Cu1B Cu2A 2.978(3) . ?
Cu1B Cu2B 2.917(3) . ?
Cu1B Cu2B 2.917(3) 4 ?
Cu1B O1B 1.920(11) 1_554 ?
Cu1B O2A 2.057(7) 6_665 ?
Cu1B O2A 2.057(7) 3_665 ?
Cu1B O2B 2.176(9) . ?
Cu1B O3B 1.896(10) . ?
Cu2A O2B 1.986(10) . ?
Cu2A O2C 2.036(8) . ?
Cu2A O3A 1.896(5) . ?
Cu2A O3B 1.901(6) . ?
Cu2B Cu1A 2.968(3) 3_665 ?
Cu2B O2A 2.014(8) 3_665 ?
Cu2B O2D 2.013(8) . ?
Cu2B O3A 1.889(3) 3_665 ?
Cu2B O3B 1.888(4) . ?
V1A O1A 1.711(13) . ?
V1A O2A 1.745(7) . ?
V1A O2A 1.745(7) 4 ?
V1A O2B 1.739(9) . ?
V1B O1B 1.618(12) . ?
V1B O2C 1.737(8) . ?
V1B O2D 1.723(7) 4 ?
V1B O2D 1.723(7) . ?
O1A Cu1A 1.821(11) 1_554 ?
O1B Cu1B 1.919(11) 1_556 ?
O2A Cu1B 2.057(7) 2_655 ?
O2A Cu2B 2.014(8) 2_655 ?
O2D Cu1A 2.155(7) 3_665 ?
O3A Cu2B 1.889(3) 5_565 ?
O3A Cu2B 1.889(3) 2_655 ?
O3B Cu2B 1.888(4) 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
Cu2A Cu1A Cu2B 67.19(7) . 5_565 ?
Cu2A Cu1A Cu2B 67.19(7) . 2_655 ?
Cu2B Cu1A Cu2B 63.74(7) 2_655 5_565 ?
O1A Cu1A Cu2A 144.4(2) 1_556 . ?
O1A Cu1A Cu2B 139.02(14) 1_556 5_565 ?
O1A Cu1A Cu2B 139.02(14) 1_556 2_655 ?
O1A Cu1A O2C 100.0(3) 1_556 . ?
O1A Cu1A O2D 96.3(3) 1_556 2_655 ?
O1A Cu1A O2D 96.3(3) 1_556 5_565 ?
O1A Cu1A O3A 175.4(3) 1_556 . ?
O2C Cu1A Cu2A 44.5(2) . . ?
O2C Cu1A Cu2B 104.6(2) . 5_565 ?
O2C Cu1A Cu2B 104.6(2) . 2_655 ?
O2C Cu1A O2D 125.22(19) . 2_655 ?
O2C Cu1A O2D 125.22(19) . 5_565 ?
O2D Cu1A Cu2A 105.2(2) 2_655 . ?
O2D Cu1A Cu2A 105.2(2) 5_565 . ?
O2D Cu1A Cu2B 95.64(19) 5_565 2_655 ?
O2D Cu1A Cu2B 95.64(19) 2_655 5_565 ?
O2D Cu1A Cu2B 42.7(2) 5_565 5_565 ?
O2D Cu1A Cu2B 42.7(2) 2_655 2_655 ?
O2D Cu1A O2D 104.1(3) 5_565 2_655 ?
O3A Cu1A Cu2A 40.13(16) . . ?
O3A Cu1A Cu2B 38.43(9) . 2_655 ?
O3A Cu1A Cu2B 38.43(9) . 5_565 ?
O3A Cu1A O2C 84.6(3) . . ?
O3A Cu1A O2D 80.9(2) . 2_655 ?
O3A Cu1A O2D 80.9(2) . 5_565 ?
Cu2B Cu1B Cu2A 65.01(7) . . ?
Cu2B Cu1B Cu2A 65.01(7) 4 . ?
Cu2B Cu1B Cu2B 68.63(8) 4 . ?
O1B Cu1B Cu2A 138.5(2) 1_554 . ?
O1B Cu1B Cu2B 141.87(10) 1_554 . ?
O1B Cu1B Cu2B 141.87(10) 1_554 4 ?
O1B Cu1B O2A 98.3(2) 1_554 3_665 ?
O1B Cu1B O2A 98.3(2) 1_554 6_665 ?
O1B Cu1B O2B 96.7(4) 1_554 . ?
O2A Cu1B Cu2A 98.0(2) 3_665 . ?
O2A Cu1B Cu2A 98.0(2) 6_665 . ?
O2A Cu1B Cu2B 43.6(2) 3_665 . ?
O2A Cu1B Cu2B 108.1(2) 6_665 . ?
O2A Cu1B Cu2B 43.6(2) 6_665 4 ?
O2A Cu1B Cu2B 108.1(2) 3_665 4 ?
O2A Cu1B O2A 133.0(3) 6_665 3_665 ?
O2A Cu1B O2B 110.67(17) 3_665 . ?
O2A Cu1B O2B 110.67(17) 6_665 . ?
O2B Cu1B Cu2A 41.8(3) . . ?
O2B Cu1B Cu2B 99.1(2) . . ?
O2B Cu1B Cu2B 99.1(2) . 4 ?
O3B Cu1B Cu2A 38.40(19) . . ?
O3B Cu1B Cu2B 39.47(10) . 4 ?
O3B Cu1B Cu2B 39.47(10) . . ?
O3B Cu1B O1B 176.9(3) . 1_554 ?
O3B Cu1B O2A 82.9(2) . 3_665 ?
O3B Cu1B O2A 82.9(2) . 6_665 ?
O3B Cu1B O2B 80.2(3) . . ?
Cu1A Cu2A Cu1B 176.82(9) . . ?
O2B Cu2A Cu1A 136.2(3) . . ?
O2B Cu2A Cu1B 46.9(3) . . ?
O2B Cu2A O2C 180.0(6) . . ?
O2C Cu2A Cu1A 43.8(2) . . ?
O2C Cu2A Cu1B 133.0(2) . . ?
O3A Cu2A Cu1A 40.6(3) . . ?
O3A Cu2A Cu1B 142.5(3) . . ?
O3A Cu2A O2B 95.6(4) . . ?
O3A Cu2A O2C 84.4(4) . . ?
O3A Cu2A O3B 179.2(6) . . ?
O3B Cu2A Cu1A 138.5(4) . . ?
O3B Cu2A Cu1B 38.3(3) . . ?
O3B Cu2A O2B 85.2(4) . . ?
O3B Cu2A O2C 94.7(4) . . ?
Cu1B Cu2B Cu1A 178.57(9) . 3_665 ?
O2A Cu2B Cu1A 133.8(2) 3_665 3_665 ?
O2A Cu2B Cu1B 44.8(2) 3_665 . ?
O2D Cu2B Cu1A 46.6(2) . 3_665 ?
O2D Cu2B Cu1B 134.8(2) . . ?
O2D Cu2B O2A 179.6(4) . 3_665 ?
O3A Cu2B Cu1A 39.1(3) 3_665 3_665 ?
O3A Cu2B Cu1B 139.5(3) 3_665 . ?
O3A Cu2B O2A 94.9(3) 3_665 3_665 ?
O3A Cu2B O2D 85.4(4) 3_665 . ?
O3B Cu2B Cu1A 141.7(4) . 3_665 ?
O3B Cu2B Cu1B 39.7(3) . . ?
O3B Cu2B O2A 84.3(4) . 3_665 ?
O3B Cu2B O2D 95.3(4) . . ?
O3B Cu2B O3A 179.0(5) . 3_665 ?
O1A V1A O2A 110.0(3) . . ?
O1A V1A O2A 110.0(3) . 4 ?
O1A V1A O2B 108.9(4) . . ?
O2A V1A O2A 111.6(4) 4 . ?
O2B V1A O2A 108.1(3) . . ?
O2B V1A O2A 108.1(3) . 4 ?
O1B V1B O2C 111.3(4) . . ?
O1B V1B O2D 108.6(3) . . ?
O1B V1B O2D 108.6(3) . 4 ?
O2D V1B O2C 110.4(3) 4 . ?
O2D V1B O2C 110.4(3) . . ?
O2D V1B O2D 107.5(4) . 4 ?
V1A O1A Cu1A 178.8(5) . 1_554 ?
V1B O1B Cu1B 178.9(5) . 1_556 ?
Cu2B O2A Cu1B 91.5(3) 2_655 2_655 ?
V1A O2A Cu1B 150.9(5) . 2_655 ?
V1A O2A Cu2B 115.6(4) . 2_655 ?
Cu2A O2B Cu1B 91.3(4) . . ?
V1A O2B Cu1B 152.8(6) . . ?
V1A O2B Cu2A 115.9(5) . . ?
Cu1A O2C Cu2A 91.7(3) . . ?
V1B O2C Cu1A 152.6(5) . . ?
V1B O2C Cu2A 115.7(4) . . ?
Cu2B O2D Cu1A 90.7(3) . 3_665 ?
V1B O2D Cu1A 151.7(5) . 3_665 ?
V1B O2D Cu2B 115.9(4) . . ?
Cu2A O3A Cu1A 99.2(3) . . ?
Cu2B O3A Cu1A 102.5(3) 5_565 . ?
Cu2B O3A Cu1A 102.5(3) 2_655 . ?
Cu2B O3A Cu2A 118.3(2) 5_565 . ?
Cu2B O3A Cu2A 118.3(2) 2_655 . ?
Cu2B O3A Cu2B 112.1(3) 2_655 5_565 ?
Cu1B O3B Cu2A 103.3(4) . . ?
Cu2B O3B Cu1B 100.8(4) . . ?
Cu2B O3B Cu1B 100.8(4) 4 . ?
Cu2B O3B Cu2A 113.5(3) 4 . ?
Cu2B O3B Cu2A 113.5(3) . . ?
Cu2B O3B Cu2B 121.1(4) 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 -109.7(4) . . . 2_655 ?
Cu1A Cu2A O3A Cu2B 109.7(4) . . . 5_565 ?
Cu1A Cu2B O3B Cu1B 179.63(9) 3_665 . . . ?
Cu1A Cu2B O3B Cu2A -70.6(6) 3_665 . . . ?
Cu1A Cu2B O3B Cu2B 69.8(7) 3_665 . . 4 ?
Cu1B Cu2A O3A Cu1A 180.000(0) . . . . ?
Cu1B Cu2A O3A Cu2B 70.3(4) . . . 2_655 ?
Cu1B Cu2A O3A Cu2B -70.3(4) . . . 5_565 ?
Cu1B Cu2B O3B Cu2A 109.8(6) . . . . ?
Cu1B Cu2B O3B Cu2B -109.8(7) . . . 4 ?
Cu2A Cu1B O3B Cu2B -117.5(2) . . . 4 ?
Cu2A Cu1B O3B Cu2B 117.5(2) . . . . ?
Cu2B Cu1B O3B Cu2A 117.5(2) 4 . . . ?
Cu2B Cu1B O3B Cu2A -117.5(2) . . . . ?
Cu2B Cu1B O3B Cu2B -124.9(4) 4 . . . ?
Cu2B Cu1B O3B Cu2B 124.9(4) . . . 4 ?
O1A V1A O2A Cu1B -19.8(8) . . . 2_655 ?
O1A V1A O2A Cu2B -176.8(3) . . . 2_655 ?
O1A V1A O2B Cu1B 0.000(1) . . . . ?
O1A V1A O2B Cu2A 180.000(0) . . . . ?
O1B V1B O2C Cu1A 0.000(1) . . . . ?
O1B V1B O2C Cu2A 180.000(0) . . . . ?
O1B V1B O2D Cu1A 19.6(8) . . . 3_665 ?
O1B V1B O2D Cu2B 177.7(3) . . . . ?
O2A Cu1B O3B Cu2A -112.48(15) 3_665 . . . ?
O2A Cu1B O3B Cu2A 112.48(15) 6_665 . . . ?
O2A Cu1B O3B Cu2B -5.0(2) 6_665 . . 4 ?
O2A Cu1B O3B Cu2B -130.0(3) 6_665 . . . ?
O2A Cu1B O3B Cu2B 5.0(2) 3_665 . . . ?
O2A Cu1B O3B Cu2B 130.0(3) 3_665 . . 4 ?
O2A Cu2B O3B Cu1B -5.1(2) 3_665 . . . ?
O2A Cu2B O3B Cu2A 104.7(5) 3_665 . . . ?
O2A Cu2B O3B Cu2B -115.0(6) 3_665 . . 4 ?
O2A V1A O2A Cu1B 102.7(8) 4 . . 2_655 ?
O2A V1A O2A Cu2B -54.4(5) 4 . . 2_655 ?
O2A V1A O2B Cu1B -119.5(3) 4 . . . ?
O2A V1A O2B Cu1B 119.5(3) . . . . ?
O2A V1A O2B Cu2A 60.5(3) 4 . . . ?
O2A V1A O2B Cu2A -60.5(3) . . . . ?
O2B Cu1B O3B Cu2A 0.000(0) . . . . ?
O2B Cu1B O3B Cu2B -117.5(2) . . . 4 ?
O2B Cu1B O3B Cu2B 117.5(2) . . . . ?
O2B Cu2A O3A Cu1A 180.000(0) . . . . ?
O2B Cu2A O3A Cu2B 70.3(4) . . . 2_655 ?
O2B Cu2A O3A Cu2B -70.3(4) . . . 5_565 ?
O2B V1A O2A Cu1B -138.6(6) . . . 2_655 ?
O2B V1A O2A Cu2B 64.3(5) . . . 2_655 ?
O2C Cu2A O3A Cu1A 0.000(0) . . . . ?
O2C Cu2A O3A Cu2B 109.7(4) . . . 5_565 ?
O2C Cu2A O3A Cu2B -109.7(4) . . . 2_655 ?
O2C V1B O2D Cu1A -102.7(8) . . . 3_665 ?
O2C V1B O2D Cu2B 55.5(5) . . . . ?
O2D Cu2B O3B Cu1B 174.8(3) . . . . ?
O2D Cu2B O3B Cu2A -75.4(5) . . . . ?
O2D Cu2B O3B Cu2B 64.9(6) . . . 4 ?
O2D V1B O2C Cu1A -120.7(3) 4 . . . ?
O2D V1B O2C Cu1A 120.7(3) . . . . ?
O2D V1B O2C Cu2A 59.3(3) 4 . . . ?
O2D V1B O2C Cu2A -59.3(3) . . . . ?
O2D V1B O2D Cu1A 136.9(5) 4 . . 3_665 ?
O2D V1B O2D Cu2B -64.9(5) 4 . . . ?

_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 1.709
_oxdiff_exptl_absorpt_empirical_full_min 0.608
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.49(6)
2 0.51(6)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_vki_400_00
_database_code_depnum_ccdc_archive 'CCDC 2450784'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-05-13 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_audit_creation_date             2025-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '6(I0.167), Cu5 O10 V2, K'
_chemical_formula_sum            'Cu5 I K O10 V2'
_chemical_formula_weight         745.58
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'K3 I3 Cu15 V6 O30'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           157
_space_group_name_H-M_alt        'P 3 1 m'
_space_group_name_Hall           'P 3 -2'
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'

_cell_length_a                   11.1188(2)
_cell_length_b                   11.1188(2)
_cell_length_c                   8.3948(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     898.79(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    14057
_cell_measurement_temperature    400.0(1)
_cell_measurement_theta_max      41.5510
_cell_measurement_theta_min      2.4080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.153
_exptl_absorpt_correction_T_max  0.476
_exptl_absorpt_correction_T_min  0.218
_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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1029
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
-2 3 12 0.0439
-10 -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

_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.082
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
8.4564 6.8616 2.4191 0.5666 -0.8223 0.0533
9.5642 5.7894 -1.7323 0.5200 -0.7529 0.4033
2.3518 -3.4749 -11.5297 -0.1724 0.2548 0.9515
-7.6886 -7.0465 -4.0306 -0.5647 0.8202 0.0921
-2.4799 3.3900 11.5363 0.1650 -0.2441 -0.9556
-9.5420 -5.8512 1.5576 -0.5234 0.7579 -0.3893
-13.1964 13.9199 0.0881 -0.8003 -0.5521 -0.2338
-9.3096 12.2691 -6.8269 -0.7558 -0.5193 0.3988
1.3679 2.6191 -11.4349 -0.2342 -0.1580 0.9593
13.3437 -13.6015 -1.4217 0.7723 0.5332 0.3454
-0.7843 -3.2218 11.3948 0.2686 0.1818 -0.9460
2.0923 0.0101 11.6953 0.4462 -0.1600 -0.8805
14.7525 -2.8830 0.8153 0.9084 -0.3198 0.2694
-2.7339 0.1199 -11.6053 -0.4822 0.1727 0.8589
-14.7606 2.8876 -0.7303 -0.9065 0.3191 -0.2763
-5.4287 9.6434 9.3152 -0.0782 -0.5818 -0.8095
-2.3870 14.5635 0.9682 -0.1294 -0.9907 -0.0413
0.6033 11.9952 -4.9942 -0.1117 -0.8655 0.4882
5.4199 -9.7197 -9.2721 0.0789 0.5874 0.8054
1.8901 -14.4199 0.1084 0.1291 0.9901 -0.0553
-2.6308 -8.0215 8.3603 0.0790 0.6218 -0.7792
-8.9154 15.4975 1.4423 -0.5082 -0.8302 -0.2291
-7.0939 15.2172 -2.8007 -0.5153 -0.8437 0.1502
8.4769 -15.6543 -0.1139 0.5185 0.8477 0.1120
9.4143 -13.0743 -6.0245 0.4102 0.6678 0.6211

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_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            49769
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.967
_diffrn_reflns_theta_min         2.115
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      400.0(1)
_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 0.991
_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      0.0598836000
_diffrn_orient_matrix_UB_12      -0.0008973000
_diffrn_orient_matrix_UB_13      0.0274370000
_diffrn_orient_matrix_UB_21      -0.0356165000
_diffrn_orient_matrix_UB_22      -0.0733840000
_diffrn_orient_matrix_UB_23      -0.0072473000
_diffrn_orient_matrix_UB_31      0.0239021000
_diffrn_orient_matrix_UB_32      0.0063697000
_diffrn_orient_matrix_UB_33      -0.0795704000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                3467
_reflns_number_total             4389
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         2.461
_refine_diff_density_min         -2.094
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(6)
_refine_ls_extinction_coef       0.0078(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         4389
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.063
_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)+(0.0454P)²+1.1483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1011
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.55(6)
 0.45(6)
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)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.451(2) 0.0357(15) Uani 0.88(8) 6 d S T P . .
I1B I 1.0000 1.0000 0.500(16) 0.040(12) Uani 0.12(8) 6 d S T P . .
I1C I 0.3333 0.6667 0.538(2) 0.0328(15) Uani 0.58(6) 3 d S T P . .
I1D I 0.3333 0.6667 0.488(3) 0.032(3) Uani 0.42(6) 3 d S T P . .
Cu1A Cu 0.34843(12) 0.34843(12) 0.7678(3) 0.0271(4) Uani 1 2 d S T P . .
Cu1B Cu 0.68173(14) 0.68173(14) 0.2244(3) 0.0210(3) Uani 1 2 d S T P . .
Cu2A Cu 0.50790(11) 0.50790(11) 0.4938(2) 0.01551(18) Uani 1 2 d S T P . .
Cu2B Cu 0.83689(12) 0.66659(11) 0.4967(2) 0.01620(13) Uani 1 1 d . . . . .
V1A V 0.34102(12) 0.34102(12) 0.1892(3) 0.0125(3) Uani 1 2 d S T P . .
V1B V 0.67512(13) 0.67512(13) 0.8038(3) 0.0115(3) Uani 1 2 d S T P . .
K1A K 1.0000 1.0000 0.856(2) 0.084(5) Uani 0.72(3) 6 d S T P . .
K1B K 1.0000 1.0000 0.023(5) 0.083(10) Uani 0.28(3) 6 d S T P . .
K1C K 0.298(2) 0.632(2) 0.108(3) 0.098(10) Uani 0.201(14) 1 d . . P . .
K1D K 0.3333 0.6667 0.011(4) 0.140(15) Uani 0.40(4) 3 d S T P . .
O1A O 0.3440(8) 0.3440(8) -0.0163(16) 0.032(3) Uani 1 2 d S T P . .
O1B O 0.6783(8) 0.6783(8) 0.9955(15) 0.024(2) Uani 1 2 d S T P . .
O2A O 0.3454(6) 0.1955(8) 0.2573(10) 0.0223(12) Uani 1 1 d . . . . .
O2B O 0.4889(8) 0.4889(8) 0.2578(13) 0.0254(18) Uani 1 2 d S T P . .
O2C O 0.5280(7) 0.5280(7) 0.7334(11) 0.0235(16) Uani 1 2 d S T P . .
O2D O 0.8223(7) 0.6786(6) 0.7339(10) 0.0228(13) Uani 1 1 d . . . . .
O3A O 0.3406(5) 0.3406(5) 0.5382(11) 0.0098(13) Uani 1 2 d S T P . .
O3B O 0.6756(6) 0.6756(6) 0.4483(13) 0.0138(15) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.904(3) . ?
Cu1A Cu2B 2.966(3) 5_565 ?
Cu1A Cu2B 2.966(3) 2_655 ?
Cu1A O1A 1.813(13) 1_556 ?
Cu1A O2C 2.017(8) . ?
Cu1A O2D 2.161(7) 5_565 ?
Cu1A O2D 2.161(7) 2_655 ?
Cu1A O3A 1.930(9) . ?
Cu1B Cu2A 2.975(3) . ?
Cu1B Cu2B 2.919(2) 4 ?
Cu1B Cu2B 2.919(2) . ?
Cu1B O1B 1.922(12) 1_554 ?
Cu1B O2A 2.059(8) 3_665 ?
Cu1B O2A 2.059(8) 6_665 ?
Cu1B O2B 2.162(10) . ?
Cu1B O3B 1.881(10) . ?
Cu2A O2B 1.992(11) . ?
Cu2A O2C 2.024(9) . ?
Cu2A O3A 1.897(6) . ?
Cu2A O3B 1.904(7) . ?
Cu2B Cu1A 2.966(3) 3_665 ?
Cu2B O2A 2.024(8) 3_665 ?
Cu2B O2D 2.007(8) . ?
Cu2B O3A 1.887(4) 3_665 ?
Cu2B O3B 1.890(4) . ?
V1A O1A 1.725(14) . ?
V1A O2A 1.740(7) 4 ?
V1A O2A 1.740(7) . ?
V1A O2B 1.743(10) . ?
V1B O1B 1.609(13) . ?
V1B O2C 1.739(8) . ?
V1B O2D 1.721(7) 4 ?
V1B O2D 1.721(7) . ?
O1A Cu1A 1.813(13) 1_554 ?
O1B Cu1B 1.922(12) 1_556 ?
O2A Cu1B 2.059(8) 2_655 ?
O2A Cu2B 2.024(8) 2_655 ?
O2D Cu1A 2.161(7) 3_665 ?
O3A Cu2B 1.887(4) 5_565 ?
O3A Cu2B 1.887(4) 2_655 ?
O3B Cu2B 1.890(4) 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
Cu2A Cu1A Cu2B 67.26(7) . 5_565 ?
Cu2A Cu1A Cu2B 67.26(7) . 2_655 ?
Cu2B Cu1A Cu2B 63.94(7) 2_655 5_565 ?
O1A Cu1A Cu2A 143.9(3) 1_556 . ?
O1A Cu1A Cu2B 139.21(19) 1_556 5_565 ?
O1A Cu1A Cu2B 139.21(19) 1_556 2_655 ?
O1A Cu1A O2C 99.8(4) 1_556 . ?
O1A Cu1A O2D 96.6(3) 1_556 2_655 ?
O1A Cu1A O2D 96.6(3) 1_556 5_565 ?
O1A Cu1A O3A 175.9(3) 1_556 . ?
O2C Cu1A Cu2A 44.2(3) . . ?
O2C Cu1A Cu2B 104.4(2) . 5_565 ?
O2C Cu1A Cu2B 104.4(2) . 2_655 ?
O2C Cu1A O2D 124.8(2) . 2_655 ?
O2C Cu1A O2D 124.8(2) . 5_565 ?
O2D Cu1A Cu2A 105.0(2) 2_655 . ?
O2D Cu1A Cu2A 105.0(2) 5_565 . ?
O2D Cu1A Cu2B 95.9(2) 5_565 2_655 ?
O2D Cu1A Cu2B 95.9(2) 2_655 5_565 ?
O2D Cu1A Cu2B 42.6(2) 5_565 5_565 ?
O2D Cu1A Cu2B 42.6(2) 2_655 2_655 ?
O2D Cu1A O2D 104.7(3) 5_565 2_655 ?
O3A Cu1A Cu2A 40.22(17) . . ?
O3A Cu1A Cu2B 38.48(9) . 2_655 ?
O3A Cu1A Cu2B 38.48(9) . 5_565 ?
O3A Cu1A O2C 84.4(3) . . ?
O3A Cu1A O2D 80.9(2) . 2_655 ?
O3A Cu1A O2D 80.9(2) . 5_565 ?
Cu2B Cu1B Cu2A 65.02(6) 4 . ?
Cu2B Cu1B Cu2A 65.02(6) . . ?
Cu2B Cu1B Cu2B 68.35(7) . 4 ?
O1B Cu1B Cu2A 138.3(3) 1_554 . ?
O1B Cu1B Cu2B 142.03(12) 1_554 4 ?
O1B Cu1B Cu2B 142.03(12) 1_554 . ?
O1B Cu1B O2A 98.2(3) 1_554 6_665 ?
O1B Cu1B O2A 98.2(3) 1_554 3_665 ?
O1B Cu1B O2B 96.3(4) 1_554 . ?
O2A Cu1B Cu2A 98.4(2) 6_665 . ?
O2A Cu1B Cu2A 98.4(2) 3_665 . ?
O2A Cu1B Cu2B 43.9(2) 6_665 4 ?
O2A Cu1B Cu2B 107.9(2) 3_665 4 ?
O2A Cu1B Cu2B 43.9(2) 3_665 . ?
O2A Cu1B Cu2B 107.9(2) 6_665 . ?
O2A Cu1B O2A 132.3(3) 3_665 6_665 ?
O2A Cu1B O2B 111.15(18) 6_665 . ?
O2A Cu1B O2B 111.15(18) 3_665 . ?
O2B Cu1B Cu2A 42.0(3) . . ?
O2B Cu1B Cu2B 99.4(2) . 4 ?
O2B Cu1B Cu2B 99.4(2) . . ?
O3B Cu1B Cu2A 38.4(2) . . ?
O3B Cu1B Cu2B 39.37(10) . . ?
O3B Cu1B Cu2B 39.37(10) . 4 ?
O3B Cu1B O1B 176.8(3) . 1_554 ?
O3B Cu1B O2A 83.1(3) . 6_665 ?
O3B Cu1B O2A 83.1(3) . 3_665 ?
O3B Cu1B O2B 80.5(3) . . ?
Cu1A Cu2A Cu1B 177.12(9) . . ?
O2B Cu2A Cu1A 136.3(3) . . ?
O2B Cu2A Cu1B 46.6(3) . . ?
O2B Cu2A O2C 179.7(5) . . ?
O2C Cu2A Cu1A 44.0(2) . . ?
O2C Cu2A Cu1B 133.1(2) . . ?
O3A Cu2A Cu1A 41.0(3) . . ?
O3A Cu2A Cu1B 141.8(3) . . ?
O3A Cu2A O2B 95.3(4) . . ?
O3A Cu2A O2C 85.0(4) . . ?
O3A Cu2A O3B 179.7(6) . . ?
O3B Cu2A Cu1A 139.2(4) . . ?
O3B Cu2A Cu1B 37.9(3) . . ?
O3B Cu2A O2B 84.5(5) . . ?
O3B Cu2A O2C 95.2(4) . . ?
Cu1B Cu2B Cu1A 178.54(8) . 3_665 ?
O2A Cu2B Cu1A 133.7(2) 3_665 3_665 ?
O2A Cu2B Cu1B 44.8(2) 3_665 . ?
O2D Cu2B Cu1A 46.8(2) . 3_665 ?
O2D Cu2B Cu1B 134.7(2) . . ?
O2D Cu2B O2A 179.5(4) . 3_665 ?
O3A Cu2B Cu1A 39.5(3) 3_665 3_665 ?
O3A Cu2B Cu1B 139.0(3) 3_665 . ?
O3A Cu2B O2A 94.4(4) 3_665 3_665 ?
O3A Cu2B O2D 86.1(4) 3_665 . ?
O3A Cu2B O3B 178.1(6) 3_665 . ?
O3B Cu2B Cu1A 142.3(4) . 3_665 ?
O3B Cu2B Cu1B 39.2(3) . . ?
O3B Cu2B O2A 83.8(4) . 3_665 ?
O3B Cu2B O2D 95.7(4) . . ?
O1A V1A O2A 109.7(3) . 4 ?
O1A V1A O2A 109.7(3) . . ?
O1A V1A O2B 108.2(5) . . ?
O2A V1A O2A 112.1(4) 4 . ?
O2A V1A O2B 108.5(3) 4 . ?
O2A V1A O2B 108.5(3) . . ?
O1B V1B O2C 111.1(5) . . ?
O1B V1B O2D 109.3(3) . 4 ?
O1B V1B O2D 109.3(3) . . ?
O2D V1B O2C 110.0(3) 4 . ?
O2D V1B O2C 110.0(3) . . ?
O2D V1B O2D 107.1(5) . 4 ?
V1A O1A Cu1A 179.6(8) . 1_554 ?
V1B O1B Cu1B 179.9(10) . 1_556 ?
Cu2B O2A Cu1B 91.3(3) 2_655 2_655 ?
V1A O2A Cu1B 151.7(5) . 2_655 ?
V1A O2A Cu2B 115.1(4) . 2_655 ?
Cu2A O2B Cu1B 91.4(4) . . ?
V1A O2B Cu1B 153.2(7) . . ?
V1A O2B Cu2A 115.4(5) . . ?
Cu1A O2C Cu2A 91.9(3) . . ?
V1B O2C Cu1A 151.9(6) . . ?
V1B O2C Cu2A 116.2(5) . . ?
Cu2B O2D Cu1A 90.7(3) . 3_665 ?
V1B O2D Cu1A 151.3(5) . 3_665 ?
V1B O2D Cu2B 116.4(4) . . ?
Cu2A O3A Cu1A 98.7(3) . . ?
Cu2B O3A Cu1A 102.0(3) 2_655 . ?
Cu2B O3A Cu1A 102.0(3) 5_565 . ?
Cu2B O3A Cu2A 118.4(2) 5_565 . ?
Cu2B O3A Cu2A 118.4(2) 2_655 . ?
Cu2B O3A Cu2B 112.7(3) 2_655 5_565 ?
Cu1B O3B Cu2A 103.7(4) . . ?
Cu1B O3B Cu2B 101.5(4) . . ?
Cu1B O3B Cu2B 101.5(4) . 4 ?
Cu2B O3B Cu2A 113.3(3) 4 . ?
Cu2B O3B Cu2A 113.3(3) . . ?
Cu2B O3B Cu2B 120.4(4) . 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 -108.8(5) . . . 2_655 ?
Cu1A Cu2A O3A Cu2B 108.8(5) . . . 5_565 ?
Cu1A Cu2B O3B Cu1B 179.86(10) 3_665 . . . ?
Cu1A Cu2B O3B Cu2A -69.7(6) 3_665 . . . ?
Cu1A Cu2B O3B Cu2B 69.1(7) 3_665 . . 4 ?
Cu1B Cu2A O3A Cu1A 180.000(0) . . . . ?
Cu1B Cu2A O3A Cu2B 71.2(5) . . . 2_655 ?
Cu1B Cu2A O3A Cu2B -71.2(5) . . . 5_565 ?
Cu1B Cu2B O3B Cu2A 110.5(6) . . . . ?
Cu1B Cu2B O3B Cu2B -110.8(6) . . . 4 ?
Cu2A Cu1B O3B Cu2B -117.7(2) . . . 4 ?
Cu2A Cu1B O3B Cu2B 117.7(2) . . . . ?
Cu2B Cu1B O3B Cu2A -117.7(2) . . . . ?
Cu2B Cu1B O3B Cu2A 117.7(2) 4 . . . ?
Cu2B Cu1B O3B Cu2B -124.6(4) 4 . . . ?
Cu2B Cu1B O3B Cu2B 124.6(4) . . . 4 ?
O1A V1A O2A Cu1B -19.7(8) . . . 2_655 ?
O1A V1A O2A Cu2B -177.3(4) . . . 2_655 ?
O1A V1A O2B Cu1B 0.000(1) . . . . ?
O1A V1A O2B Cu2A 180.000(0) . . . . ?
O1B V1B O2C Cu1A 0.000(2) . . . . ?
O1B V1B O2C Cu2A 180.000(0) . . . . ?
O1B V1B O2D Cu1A 18.2(9) . . . 3_665 ?
O1B V1B O2D Cu2B 177.3(4) . . . . ?
O2A Cu1B O3B Cu2A 112.89(16) 6_665 . . . ?
O2A Cu1B O3B Cu2A -112.89(16) 3_665 . . . ?
O2A Cu1B O3B Cu2B 4.8(2) 3_665 . . . ?
O2A Cu1B O3B Cu2B -4.8(2) 6_665 . . 4 ?
O2A Cu1B O3B Cu2B -129.4(3) 6_665 . . . ?
O2A Cu1B O3B Cu2B 129.4(3) 3_665 . . 4 ?
O2A Cu2B O3B Cu1B -4.9(2) 3_665 . . . ?
O2A Cu2B O3B Cu2A 105.6(5) 3_665 . . . ?
O2A Cu2B O3B Cu2B -115.6(6) 3_665 . . 4 ?
O2A V1A O2A Cu1B 102.5(9) 4 . . 2_655 ?
O2A V1A O2A Cu2B -55.0(6) 4 . . 2_655 ?
O2A V1A O2B Cu1B 119.0(4) . . . . ?
O2A V1A O2B Cu1B -119.0(4) 4 . . . ?
O2A V1A O2B Cu2A -61.0(4) . . . . ?
O2A V1A O2B Cu2A 61.0(4) 4 . . . ?
O2B Cu1B O3B Cu2A 0.000(0) . . . . ?
O2B Cu1B O3B Cu2B -117.7(2) . . . 4 ?
O2B Cu1B O3B Cu2B 117.7(2) . . . . ?
O2B Cu2A O3A Cu1A 180.000(0) . . . . ?
O2B Cu2A O3A Cu2B 71.2(5) . . . 2_655 ?
O2B Cu2A O3A Cu2B -71.2(5) . . . 5_565 ?
O2B V1A O2A Cu1B -137.8(7) . . . 2_655 ?
O2B V1A O2A Cu2B 64.7(5) . . . 2_655 ?
O2C Cu2A O3A Cu1A 0.000(0) . . . . ?
O2C Cu2A O3A Cu2B -108.8(5) . . . 2_655 ?
O2C Cu2A O3A Cu2B 108.8(5) . . . 5_565 ?
O2C V1B O2D Cu1A -104.1(9) . . . 3_665 ?
O2C V1B O2D Cu2B 55.1(5) . . . . ?
O2D Cu2B O3B Cu1B 175.1(3) . . . . ?
O2D Cu2B O3B Cu2A -74.4(5) . . . . ?
O2D Cu2B O3B Cu2B 64.4(6) . . . 4 ?
O2D V1B O2C Cu1A -121.2(4) 4 . . . ?
O2D V1B O2C Cu1A 121.2(4) . . . . ?
O2D V1B O2C Cu2A -58.8(4) . . . . ?
O2D V1B O2C Cu2A 58.8(4) 4 . . . ?
O2D V1B O2D Cu1A 136.5(5) 4 . . 3_665 ?
O2D V1B O2D Cu2B -64.4(5) 4 . . . ?

_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 1.724
_oxdiff_exptl_absorpt_empirical_full_min 0.567
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.55(6)
2 0.45(6)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_vki_200_00
_database_code_depnum_ccdc_archive 'CCDC 2450790'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-05-13 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_audit_creation_date             2025-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'K3 I3 Cu15 V6 O30'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           157
_space_group_name_H-M_alt        'P 3 1 m'
_space_group_name_Hall           'P 3 -2'
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'

_cell_length_a                   11.08570(10)
_cell_length_b                   11.08570(10)
_cell_length_c                   8.39590(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     893.561(19)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    20652
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      41.7520
_cell_measurement_theta_min      2.4030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1029
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

_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.082
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

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          ?
_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_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_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_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0248
_refine_ls_restrained_S_all      1.081
_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
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_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)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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 . . . ?

_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_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(2)
2 0.50(2)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_vki_240_00
_database_code_depnum_ccdc_archive 'CCDC 2450792'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-05-13 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_audit_creation_date             2025-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '6(I0.167), Cu5 K0.52 O10 V2, 0.48(K)'
_chemical_formula_sum            'Cu5 I K O10 V2'
_chemical_formula_weight         745.58
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'K3 I3 Cu15 V6 O30'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           157
_space_group_name_H-M_alt        'P 3 1 m'
_space_group_name_Hall           'P 3 -2'
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'

_cell_length_a                   11.09110(10)
_cell_length_b                   11.09110(10)
_cell_length_c                   8.39540(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     894.378(19)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    19331
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      41.6580
_cell_measurement_theta_min      2.4050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.218
_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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.153
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1029
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
-10 -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

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
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
8.4141 6.8549 2.4582 0.5666 -0.8223 0.0533
9.5294 5.7959 -1.6934 0.5200 -0.7529 0.4033
2.3756 -3.4380 -11.5333 -0.1724 0.2548 0.9515
-7.6448 -7.0345 -4.0683 -0.5647 0.8202 0.0921
-2.5032 3.3530 11.5393 0.1650 -0.2441 -0.9556
-9.5068 -5.8571 1.5186 -0.5234 0.7579 -0.3893
-13.1726 13.8788 0.0921 -0.8003 -0.5521 -0.2338
-9.2802 12.2526 -6.8177 -0.7558 -0.5193 0.3988
1.3864 2.6441 -11.4249 -0.2342 -0.1580 0.9593
13.3222 -13.5576 -1.4246 0.7723 0.5332 0.3454
-0.8038 -3.2449 11.3846 0.2686 0.1818 -0.9460
2.0584 -0.0156 11.7008 0.4462 -0.1600 -0.8805
14.7067 -2.8610 0.8442 0.9084 -0.3198 0.2694
-2.6983 0.1443 -11.6119 -0.4822 0.1727 0.8589
-14.7150 2.8655 -0.7592 -0.9065 0.3191 -0.2763
-5.4458 9.5973 9.3274 -0.0782 -0.5818 -0.8095
-2.4013 14.5330 1.0007 -0.1294 -0.9907 -0.0413
0.5967 11.9875 -4.9612 -0.1117 -0.8655 0.4882
5.4370 -9.6735 -9.2845 0.0789 0.5874 0.8054
1.9033 -14.3930 0.0751 0.1291 0.9901 -0.0553
-2.6307 -8.0314 8.3329 0.0790 0.6218 -0.7792
-8.9109 15.4559 1.4611 -0.5082 -0.8302 -0.2291
-7.0850 15.1887 -2.7781 -0.5153 -0.8437 0.1502
8.4709 -15.6163 -0.1342 0.5185 0.8477 0.1120
9.4155 -13.0251 -6.0358 0.4102 0.6678 0.6211

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0255
_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            49480
_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         41.937
_diffrn_reflns_theta_min         2.120
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      240(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      0.0600111000
_diffrn_orient_matrix_UB_12      -0.0008902000
_diffrn_orient_matrix_UB_13      0.0275734000
_diffrn_orient_matrix_UB_21      -0.0356190000
_diffrn_orient_matrix_UB_22      -0.0735388000
_diffrn_orient_matrix_UB_23      -0.0075079000
_diffrn_orient_matrix_UB_31      0.0241686000
_diffrn_orient_matrix_UB_32      0.0066234000
_diffrn_orient_matrix_UB_33      -0.0794967000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                3949
_reflns_number_total             4366
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         1.136
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(3)
_refine_ls_extinction_coef       0.0068(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   1.051
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         4366
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0262
_refine_ls_restrained_S_all      1.050
_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)+(0.0366P)²+0.3201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0703
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.50(3)
 0.50(3)
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)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.4307(10) 0.0197(6) Uani 0.82(5) 6 d S T P . .
I1B I 1.0000 1.0000 0.478(9) 0.027(5) Uani 0.18(5) 6 d S T P . .
I1C I 0.3333 0.6667 0.5430(10) 0.0215(6) Uani 0.61(5) 3 d S T P . .
I1D I 0.3333 0.6667 0.500(4) 0.029(2) Uani 0.39(5) 3 d S T P . .
Cu1A Cu 0.35144(6) 0.35144(6) 0.76790(15) 0.01731(16) Uani 1 2 d S T P . .
Cu1B Cu 0.69098(8) 0.69098(8) 0.22477(15) 0.01366(12) Uani 1 2 d S T P . .
Cu2A Cu 0.51108(5) 0.51108(5) 0.49400(13) 0.00993(10) Uani 1 2 d S T P . .
Cu2B Cu 0.83831(6) 0.66580(5) 0.49769(14) 0.01024(8) Uani 1 1 d . . . . .
V1A V 0.34400(7) 0.34400(7) 0.18912(17) 0.00788(14) Uani 1 2 d S T P . .
V1B V 0.67903(7) 0.67903(7) 0.80341(17) 0.00759(13) Uani 1 2 d S T P . .
K1A K 1.0000 1.0000 0.8367(6) 0.0389(10) Uani 0.843(10) 6 d S T P . .
K1B K 1.0000 1.0000 0.0364(19) 0.022(3) Uani 0.157(10) 6 d S T P . .
K1C K 0.3090(17) 0.6434(17) 0.1232(11) 0.071(4) Uani 0.260(5) 1 d . . P . .
K1D K 0.304(3) 0.662(8) 0.002(2) 0.038(5) Uani 0.073(5) 1 d . . P . .
O1A O 0.3484(4) 0.3484(4) -0.0102(7) 0.0187(9) Uani 1 2 d S T P . .
O1B O 0.6841(5) 0.6841(5) 1.0005(7) 0.0180(9) Uani 1 2 d S T P . .
O2A O 0.3493(3) 0.1985(4) 0.2585(4) 0.0141(5) Uani 1 1 d . . . . .
O2B O 0.4897(4) 0.4897(4) 0.2576(6) 0.0174(8) Uani 1 2 d S T P . .
O2C O 0.5311(4) 0.5311(4) 0.7342(5) 0.0147(7) Uani 1 2 d S T P . .
O2D O 0.8290(3) 0.6838(3) 0.7337(5) 0.0141(5) Uani 1 1 d . . . . .
O3A O 0.3446(3) 0.3446(3) 0.5404(6) 0.0080(7) Uani 1 2 d S T P . .
O3B O 0.6786(3) 0.6786(3) 0.4512(6) 0.0079(7) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.9022(11) . ?
Cu1A Cu2B 2.9566(11) 2_655 ?
Cu1A Cu2B 2.9566(11) 5_565 ?
Cu1A O1A 1.864(6) 1_556 ?
Cu1A O2C 2.013(4) . ?
Cu1A O2D 2.139(4) 2_655 ?
Cu1A O2D 2.139(4) 5_565 ?
Cu1A O3A 1.911(5) . ?
Cu1B Cu2A 3.0150(11) . ?
Cu1B Cu2B 2.9076(11) 4 ?
Cu1B Cu2B 2.9076(11) . ?
Cu1B O1B 1.884(6) 1_554 ?
Cu1B O2A 2.036(4) 6_665 ?
Cu1B O2A 2.036(4) 3_665 ?
Cu1B O2B 2.249(4) . ?
Cu1B O3B 1.906(5) . ?
Cu2A O2B 1.999(5) . ?
Cu2A O2C 2.028(4) . ?
Cu2A O3A 1.887(4) . ?
Cu2A O3B 1.892(4) . ?
Cu2B Cu1A 2.9567(11) 3_665 ?
Cu2B O2A 2.024(4) 3_665 ?
Cu2B O2D 1.999(4) . ?
Cu2B O3A 1.888(2) 3_665 ?
Cu2B O3B 1.887(2) . ?
V1A O1A 1.674(6) . ?
V1A O2A 1.744(3) . ?
V1A O2A 1.744(4) 4 ?
V1A O2B 1.715(5) . ?
V1B O1B 1.656(6) . ?
V1B O2C 1.741(4) . ?
V1B O2D 1.738(3) 4 ?
V1B O2D 1.738(4) . ?
O1A Cu1A 1.863(6) 1_554 ?
O1B Cu1B 1.884(6) 1_556 ?
O2A Cu1B 2.036(4) 2_655 ?
O2A Cu2B 2.024(4) 2_655 ?
O2D Cu1A 2.139(4) 3_665 ?
O3A Cu2B 1.888(2) 2_655 ?
O3A Cu2B 1.888(2) 5_565 ?
O3B Cu2B 1.887(2) 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
Cu2A Cu1A Cu2B 67.45(3) . 2_655 ?
Cu2A Cu1A Cu2B 67.45(3) . 5_565 ?
Cu2B Cu1A Cu2B 63.37(3) 5_565 2_655 ?
O1A Cu1A Cu2A 143.44(15) 1_556 . ?
O1A Cu1A Cu2B 139.51(9) 1_556 2_655 ?
O1A Cu1A Cu2B 139.51(9) 1_556 5_565 ?
O1A Cu1A O2C 99.13(18) 1_556 . ?
O1A Cu1A O2D 97.06(15) 1_556 5_565 ?
O1A Cu1A O2D 97.06(15) 1_556 2_655 ?
O1A Cu1A O3A 176.70(18) 1_556 . ?
O2C Cu1A Cu2A 44.31(13) . . ?
O2C Cu1A Cu2B 104.85(11) . 2_655 ?
O2C Cu1A Cu2B 104.85(11) . 5_565 ?
O2C Cu1A O2D 126.95(10) . 2_655 ?
O2C Cu1A O2D 126.95(10) . 5_565 ?
O2D Cu1A Cu2A 106.01(10) 2_655 . ?
O2D Cu1A Cu2A 106.01(10) 5_565 . ?
O2D Cu1A Cu2B 42.54(10) 2_655 2_655 ?
O2D Cu1A Cu2B 94.01(10) 2_655 5_565 ?
O2D Cu1A Cu2B 94.01(10) 5_565 2_655 ?
O2D Cu1A Cu2B 42.54(10) 5_565 5_565 ?
O2D Cu1A O2D 100.34(18) 2_655 5_565 ?
O3A Cu1A Cu2A 39.86(10) . . ?
O3A Cu1A Cu2B 38.63(6) . 2_655 ?
O3A Cu1A Cu2B 38.63(6) . 5_565 ?
O3A Cu1A O2C 84.17(17) . . ?
O3A Cu1A O2D 80.86(12) . 2_655 ?
O3A Cu1A O2D 80.86(12) . 5_565 ?
Cu2B Cu1B Cu2A 64.11(3) 4 . ?
Cu2B Cu1B Cu2A 64.11(3) . . ?
Cu2B Cu1B Cu2B 69.48(3) . 4 ?
O1B Cu1B Cu2A 136.25(17) 1_554 . ?
O1B Cu1B Cu2B 142.82(6) 1_554 4 ?
O1B Cu1B Cu2B 142.82(6) 1_554 . ?
O1B Cu1B O2A 98.74(11) 1_554 3_665 ?
O1B Cu1B O2A 98.74(11) 1_554 6_665 ?
O1B Cu1B O2B 94.7(2) 1_554 . ?
O1B Cu1B O3B 173.5(2) 1_554 . ?
O2A Cu1B Cu2A 96.22(10) 6_665 . ?
O2A Cu1B Cu2A 96.22(10) 3_665 . ?
O2A Cu1B Cu2B 44.09(10) 3_665 . ?
O2A Cu1B Cu2B 110.45(11) 6_665 . ?
O2A Cu1B Cu2B 44.09(10) 6_665 4 ?
O2A Cu1B Cu2B 110.45(11) 3_665 4 ?
O2A Cu1B O2A 139.01(19) 6_665 3_665 ?
O2A Cu1B O2B 107.57(10) 6_665 . ?
O2A Cu1B O2B 107.57(10) 3_665 . ?
O2B Cu1B Cu2A 41.52(13) . . ?
O2B Cu1B Cu2B 97.74(11) . . ?
O2B Cu1B Cu2B 97.74(11) . 4 ?
O3B Cu1B Cu2A 37.29(11) . . ?
O3B Cu1B Cu2B 39.73(5) . 4 ?
O3B Cu1B Cu2B 39.73(5) . . ?
O3B Cu1B O2A 83.37(11) . 3_665 ?
O3B Cu1B O2A 83.37(11) . 6_665 ?
O3B Cu1B O2B 78.81(16) . . ?
Cu1A Cu2A Cu1B 176.16(4) . . ?
O2B Cu2A Cu1A 135.59(13) . . ?
O2B Cu2A Cu1B 48.24(13) . . ?
O2B Cu2A O2C 179.5(2) . . ?
O2C Cu2A Cu1A 43.89(12) . . ?
O2C Cu2A Cu1B 132.28(13) . . ?
O3A Cu2A Cu1A 40.49(15) . . ?
O3A Cu2A Cu1B 143.35(16) . . ?
O3A Cu2A O2B 95.11(18) . . ?
O3A Cu2A O2C 84.4(2) . . ?
O3A Cu2A O3B 179.0(3) . . ?
O3B Cu2A Cu1A 138.54(17) . . ?
O3B Cu2A Cu1B 37.62(16) . . ?
O3B Cu2A O2B 85.9(2) . . ?
O3B Cu2A O2C 94.66(19) . . ?
Cu1B Cu2B Cu1A 177.44(3) . 3_665 ?
O2A Cu2B Cu1A 133.84(10) 3_665 3_665 ?
O2A Cu2B Cu1B 44.42(10) 3_665 . ?
O2D Cu2B Cu1A 46.34(10) . 3_665 ?
O2D Cu2B Cu1B 135.36(10) . . ?
O2D Cu2B O2A 179.14(17) . 3_665 ?
O3A Cu2B Cu1A 39.20(15) 3_665 3_665 ?
O3A Cu2B Cu1B 138.77(16) 3_665 . ?
O3A Cu2B O2A 94.90(17) 3_665 3_665 ?
O3A Cu2B O2D 85.2(2) 3_665 . ?
O3B Cu2B Cu1A 141.81(17) . 3_665 ?
O3B Cu2B Cu1B 40.20(15) . . ?
O3B Cu2B O2A 84.2(2) . 3_665 ?
O3B Cu2B O2D 95.73(17) . . ?
O3B Cu2B O3A 178.8(3) . 3_665 ?
O1A V1A O2A 110.30(14) . . ?
O1A V1A O2A 110.30(14) . 4 ?
O1A V1A O2B 107.9(2) . . ?
O2A V1A O2A 112.3(2) 4 . ?
O2B V1A O2A 107.93(16) . . ?
O2B V1A O2A 107.93(16) . 4 ?
O1B V1B O2C 111.5(2) . . ?
O1B V1B O2D 108.64(18) . . ?
O1B V1B O2D 108.64(18) . 4 ?
O2D V1B O2C 110.66(16) 4 . ?
O2D V1B O2C 110.66(16) . . ?
O2D V1B O2D 106.6(2) . 4 ?
V1A O1A Cu1A 179.4(4) . 1_554 ?
V1B O1B Cu1B 179.6(5) . 1_556 ?
Cu2B O2A Cu1B 91.49(14) 2_655 2_655 ?
V1A O2A Cu1B 149.7(2) . 2_655 ?
V1A O2A Cu2B 115.14(19) . 2_655 ?
Cu2A O2B Cu1B 90.23(17) . . ?
V1A O2B Cu1B 153.4(3) . . ?
V1A O2B Cu2A 116.4(3) . . ?
Cu1A O2C Cu2A 91.80(18) . . ?
V1B O2C Cu1A 152.4(3) . . ?
V1B O2C Cu2A 115.8(2) . . ?
Cu2B O2D Cu1A 91.12(14) . 3_665 ?
V1B O2D Cu1A 150.6(2) . 3_665 ?
V1B O2D Cu2B 115.3(2) . . ?
Cu2A O3A Cu1A 99.65(19) . . ?
Cu2A O3A Cu2B 119.04(13) . 2_655 ?
Cu2A O3A Cu2B 119.04(13) . 5_565 ?
Cu2B O3A Cu1A 102.18(17) 2_655 . ?
Cu2B O3A Cu1A 102.18(17) 5_565 . ?
Cu2B O3A Cu2B 110.67(18) 5_565 2_655 ?
Cu2A O3B Cu1B 105.1(2) . . ?
Cu2B O3B Cu1B 100.08(17) 4 . ?
Cu2B O3B Cu1B 100.08(17) . . ?
Cu2B O3B Cu2A 112.63(13) . . ?
Cu2B O3B Cu2A 112.63(13) 4 . ?
Cu2B O3B Cu2B 122.8(2) 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 109.8(2) . . . 5_565 ?
Cu1A Cu2A O3A Cu2B -109.8(2) . . . 2_655 ?
Cu1A Cu2A O3B Cu1B 180.000(0) . . . . ?
Cu1A Cu2A O3B Cu2B -72.0(2) . . . 4 ?
Cu1A Cu2A O3B Cu2B 72.0(2) . . . . ?
Cu1A Cu2B O3B Cu1B 177.47(5) 3_665 . . . ?
Cu1A Cu2B O3B Cu2A -71.4(3) 3_665 . . . ?
Cu1A Cu2B O3B Cu2B 68.5(3) 3_665 . . 4 ?
Cu1B Cu2A O3A Cu1A 180.000(0) . . . . ?
Cu1B Cu2A O3A Cu2B 70.2(2) . . . 2_655 ?
Cu1B Cu2A O3A Cu2B -70.2(2) . . . 5_565 ?
Cu1B Cu2A O3B Cu2B -108.0(2) . . . . ?
Cu1B Cu2A O3B Cu2B 108.0(2) . . . 4 ?
Cu1B Cu2B O3B Cu2A 111.1(3) . . . . ?
Cu1B Cu2B O3B Cu2B -109.0(3) . . . 4 ?
O1A V1A O2A Cu1B -27.5(4) . . . 2_655 ?
O1A V1A O2A Cu2B -176.8(2) . . . 2_655 ?
O1A V1A O2B Cu1B 0.000(0) . . . . ?
O1A V1A O2B Cu2A 180.000(0) . . . . ?
O1B V1B O2C Cu1A 0.000(1) . . . . ?
O1B V1B O2C Cu2A 180.000(0) . . . . ?
O1B V1B O2D Cu1A 24.0(5) . . . 3_665 ?
O1B V1B O2D Cu2B 176.1(2) . . . . ?
O2A Cu2B O3B Cu1B -7.52(14) 3_665 . . . ?
O2A Cu2B O3B Cu2A 103.6(3) 3_665 . . . ?
O2A Cu2B O3B Cu2B -116.5(3) 3_665 . . 4 ?
O2A V1A O2A Cu1B 96.0(4) 4 . . 2_655 ?
O2A V1A O2A Cu2B -53.4(3) 4 . . 2_655 ?
O2A V1A O2B Cu1B 119.20(16) . . . . ?
O2A V1A O2B Cu1B -119.20(16) 4 . . . ?
O2A V1A O2B Cu2A 60.80(16) 4 . . . ?
O2A V1A O2B Cu2A -60.80(16) . . . . ?
O2B Cu2A O3A Cu1A 180.0 . . . . ?
O2B Cu2A O3A Cu2B -70.2(2) . . . 5_565 ?
O2B Cu2A O3A Cu2B 70.2(2) . . . 2_655 ?
O2B Cu2A O3B Cu1B 0.000(0) . . . . ?
O2B Cu2A O3B Cu2B -108.0(2) . . . . ?
O2B Cu2A O3B Cu2B 108.0(2) . . . 4 ?
O2B V1A O2A Cu1B -145.1(4) . . . 2_655 ?
O2B V1A O2A Cu2B 65.5(2) . . . 2_655 ?
O2C Cu2A O3A Cu1A 0.0 . . . . ?
O2C Cu2A O3A Cu2B 109.8(2) . . . 5_565 ?
O2C Cu2A O3A Cu2B -109.8(2) . . . 2_655 ?
O2C Cu2A O3B Cu1B 180.000(0) . . . . ?
O2C Cu2A O3B Cu2B 72.0(2) . . . . ?
O2C Cu2A O3B Cu2B -72.0(2) . . . 4 ?
O2C V1B O2D Cu1A -98.6(4) . . . 3_665 ?
O2C V1B O2D Cu2B 53.4(3) . . . . ?
O2D Cu2B O3B Cu1B 171.62(15) . . . . ?
O2D Cu2B O3B Cu2A -77.2(2) . . . . ?
O2D Cu2B O3B Cu2B 62.6(3) . . . 4 ?
O2D V1B O2C Cu1A -121.02(17) 4 . . . ?
O2D V1B O2C Cu1A 121.02(17) . . . . ?
O2D V1B O2C Cu2A -58.98(17) . . . . ?
O2D V1B O2C Cu2A 58.98(17) 4 . . . ?
O2D V1B O2D Cu1A 140.9(3) 4 . . 3_665 ?
O2D V1B O2D Cu2B -67.0(3) 4 . . . ?

_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 1.832
_oxdiff_exptl_absorpt_empirical_full_min 0.705
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(3)
2 0.50(3)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_vki_140_00
_database_code_depnum_ccdc_archive 'CCDC 2450787'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-05-13 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_audit_creation_date             2025-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '6(I0.167), Cu5 K0.441 O10 V2, 0.559(K)'
_chemical_formula_sum            'Cu5 I K O10 V2'
_chemical_formula_weight         745.58
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'K3 I3 Cu15 V6 O30'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           157
_space_group_name_H-M_alt        'P 3 1 m'
_space_group_name_Hall           'P 3 -2'
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'

_cell_length_a                   11.07710(10)
_cell_length_b                   11.07710(10)
_cell_length_c                   8.39760(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     892.355(19)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    22807
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      41.8610
_cell_measurement_theta_min      2.1100
_shelx_estimated_absorpt_T_max   0.382
_shelx_estimated_absorpt_T_min   0.212
_exptl_absorpt_coefficient_mu    13.248
_exptl_absorpt_correction_T_max  0.496
_exptl_absorpt_correction_T_min  0.221
_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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1029
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
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
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
0 1 -12 0.0385
12 2 2 0.0615
-2 14 1 0.0551
0 12 -5 0.0561
8 7 4 0.0590
9 6 -1 0.0601

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
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
2.3747 -3.4325 -11.5336 -0.1724 0.2548 0.9515
-7.6292 -7.0333 -4.0729 -0.5647 0.8202 0.0921
-2.5021 3.3475 11.5395 0.1650 -0.2441 -0.9556
-9.4894 -5.8586 1.5139 -0.5234 0.7579 -0.3893
-13.1605 13.8601 0.0922 -0.8003 -0.5521 -0.2338
-9.2725 12.2383 -6.8169 -0.7558 -0.5193 0.3988
1.3837 2.6443 -11.4236 -0.2342 -0.1580 0.9593
13.3097 -13.5388 -1.4245 0.7723 0.5332 0.3454
-0.8016 -3.2443 11.3833 0.2686 0.1818 -0.9460
2.0545 -0.0158 11.7014 0.4462 -0.1600 -0.8805
14.6862 -2.8499 0.8480 0.9084 -0.3198 0.2694
-2.6935 0.1439 -11.6128 -0.4822 0.1727 0.8589
-14.6944 2.8544 -0.7630 -0.9065 0.3191 -0.2763
-5.4435 9.5854 9.3286 -0.0782 -0.5818 -0.8095
5.4348 -9.6616 -9.2857 0.0789 0.5874 0.8054
1.9083 -14.3808 0.0713 0.1291 0.9901 -0.0553
-2.6230 -8.0278 8.3296 0.0790 0.6218 -0.7792
-8.9061 15.4384 1.4630 -0.5082 -0.8302 -0.2291
-7.0825 15.1730 -2.7758 -0.5153 -0.8437 0.1502
8.4668 -15.5991 -0.1363 0.5185 0.8477 0.1120
9.4089 -13.0086 -6.0367 0.4102 0.6678 0.6211
-0.4638 1.3435 -11.7923 -0.3542 0.0063 0.9351
12.1651 2.0691 2.0512 0.7858 -0.6011 0.1454
-2.2420 14.4888 0.6461 -0.1295 -0.9915 -0.0091
0.4495 12.1831 -4.7044 -0.1133 -0.8775 0.4661
7.7374 7.0186 3.8700 0.5656 -0.8214 -0.0734
9.3181 6.1809 -0.5118 0.5405 -0.7831 0.3076

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0242
_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            49331
_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         41.923
_diffrn_reflns_theta_min         2.123
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140(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      0.0600930000
_diffrn_orient_matrix_UB_12      -0.0008664000
_diffrn_orient_matrix_UB_13      0.0275775000
_diffrn_orient_matrix_UB_21      -0.0356250000
_diffrn_orient_matrix_UB_22      -0.0736126000
_diffrn_orient_matrix_UB_23      -0.0075194000
_diffrn_orient_matrix_UB_31      0.0242260000
_diffrn_orient_matrix_UB_32      0.0066659000
_diffrn_orient_matrix_UB_33      -0.0794942000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                4150
_reflns_number_total             4358
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         1.845
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.164
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(2)
_refine_ls_extinction_coef       0.0038(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   1.055
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         4358
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.055
_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)+(0.0394P)²+0.2945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0679
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.50(2)
 0.50(2)
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)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.4317(6) 0.0119(4) Uani 0.85(3) 6 d S T P . .
I1B I 1.0000 1.0000 0.484(6) 0.020(4) Uani 0.15(3) 6 d S T P . .
I1C I 0.3333 0.6667 0.5505(6) 0.0153(4) Uani 0.77(3) 3 d S T P . .
I1D I 0.3333 0.6667 0.499(4) 0.024(3) Uani 0.23(3) 3 d S T P . .
Cu1A Cu 0.35252(5) 0.35252(5) 0.77567(11) 0.01290(12) Uani 1 2 d S T P . .
Cu1B Cu 0.69424(6) 0.69424(6) 0.23270(11) 0.00968(10) Uani 1 2 d S T P . .
Cu2A Cu 0.51245(5) 0.51245(5) 0.50158(10) 0.00670(9) Uani 1 2 d S T P . .
Cu2B Cu 0.83873(4) 0.66538(5) 0.50535(10) 0.00718(7) Uani 1 1 d . . . . .
V1A V 0.34528(6) 0.34528(6) 0.19681(13) 0.00618(12) Uani 1 2 d S T P . .
V1B V 0.68049(6) 0.68049(6) 0.81078(12) 0.00549(11) Uani 1 2 d S T P . .
K1A K 1.0000 1.0000 0.8359(4) 0.0224(6) Uani 0.865(10) 6 d S T P . .
K1B K 1.0000 1.0000 0.0463(14) 0.011(2) Uani 0.135(10) 6 d S T P . .
K1C K 0.3333 0.6667 0.1499(5) 0.0358(15) Uani 0.661(19) 3 d S T P . .
K1D K 0.2957(14) 0.6321(16) 0.054(6) 0.120(16) Uani 0.113(6) 1 d . . P . .
O1A O 0.3498(3) 0.3498(3) -0.0008(5) 0.0142(7) Uani 1 2 d S T P . .
O1B O 0.6870(4) 0.6870(4) 1.0093(5) 0.0127(6) Uani 1 2 d S T P . .
O2A O 0.3515(3) 0.1996(3) 0.2665(3) 0.0107(4) Uani 1 1 d . . . . .
O2B O 0.4912(3) 0.4912(3) 0.2655(5) 0.0129(6) Uani 1 2 d S T P . .
O2C O 0.5323(3) 0.5323(3) 0.7418(4) 0.0101(5) Uani 1 2 d S T P . .
O2D O 0.8307(3) 0.6857(3) 0.7408(4) 0.0098(4) Uani 1 1 d . . . . .
O3A O 0.3465(3) 0.3465(3) 0.5480(5) 0.0066(5) Uani 1 2 d S T P . .
O3B O 0.6799(3) 0.6799(3) 0.4596(5) 0.0061(5) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.9044(8) . ?
Cu1A Cu2B 2.9559(8) 5_565 ?
Cu1A Cu2B 2.9559(8) 2_655 ?
Cu1A O1A 1.878(5) 1_556 ?
Cu1A O2C 2.012(3) . ?
Cu1A O2D 2.139(3) 5_565 ?
Cu1A O2D 2.139(3) 2_655 ?
Cu1A O3A 1.913(4) . ?
Cu1B Cu2A 3.0255(9) . ?
Cu1B Cu2B 2.9014(8) 4 ?
Cu1B Cu2B 2.9014(8) . ?
Cu1B O1B 1.878(4) 1_554 ?
Cu1B O2A 2.026(3) 3_665 ?
Cu1B O2A 2.026(3) 6_665 ?
Cu1B O2B 2.266(4) . ?
Cu1B O3B 1.912(4) . ?
Cu2A O2B 1.996(4) . ?
Cu2A O2C 2.029(4) . ?
Cu2A O3A 1.879(3) . ?
Cu2A O3B 1.888(3) . ?
Cu2B Cu1A 2.9559(8) 3_665 ?
Cu2B O2A 2.022(3) 3_665 ?
Cu2B O2D 1.997(3) . ?
Cu2B O3A 1.8900(19) 3_665 ?
Cu2B O3B 1.8847(17) . ?
V1A O1A 1.660(5) . ?
V1A O2A 1.750(3) . ?
V1A O2A 1.750(3) 4 ?
V1A O2B 1.716(4) . ?
V1B O1B 1.669(5) . ?
V1B O2C 1.741(4) . ?
V1B O2D 1.738(3) . ?
V1B O2D 1.738(3) 4 ?
O1A Cu1A 1.878(5) 1_554 ?
O1B Cu1B 1.878(4) 1_556 ?
O2A Cu1B 2.026(3) 2_655 ?
O2A Cu2B 2.022(3) 2_655 ?
O2D Cu1A 2.139(3) 3_665 ?
O3A Cu2B 1.8900(18) 5_565 ?
O3A Cu2B 1.8900(18) 2_655 ?
O3B Cu2B 1.8847(17) 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
Cu2A Cu1A Cu2B 67.46(2) . 5_565 ?
Cu2A Cu1A Cu2B 67.46(2) . 2_655 ?
Cu2B Cu1A Cu2B 63.12(2) 2_655 5_565 ?
O1A Cu1A Cu2A 143.33(12) 1_556 . ?
O1A Cu1A Cu2B 139.64(7) 1_556 5_565 ?
O1A Cu1A Cu2B 139.64(7) 1_556 2_655 ?
O1A Cu1A O2C 99.05(15) 1_556 . ?
O1A Cu1A O2D 97.27(11) 1_556 2_655 ?
O1A Cu1A O2D 97.27(11) 1_556 5_565 ?
O1A Cu1A O3A 177.10(15) 1_556 . ?
O2C Cu1A Cu2A 44.28(10) . . ?
O2C Cu1A Cu2B 104.88(9) . 5_565 ?
O2C Cu1A Cu2B 104.88(9) . 2_655 ?
O2C Cu1A O2D 127.64(8) . 5_565 ?
O2C Cu1A O2D 127.64(8) . 2_655 ?
O2D Cu1A Cu2A 106.25(8) 5_565 . ?
O2D Cu1A Cu2A 106.25(8) 2_655 . ?
O2D Cu1A Cu2B 42.50(8) 5_565 5_565 ?
O2D Cu1A Cu2B 93.29(8) 5_565 2_655 ?
O2D Cu1A Cu2B 93.29(8) 2_655 5_565 ?
O2D Cu1A Cu2B 42.50(8) 2_655 2_655 ?
O2D Cu1A O2D 98.78(15) 5_565 2_655 ?
O3A Cu1A Cu2A 39.57(9) . . ?
O3A Cu1A Cu2B 38.71(5) . 5_565 ?
O3A Cu1A Cu2B 38.71(5) . 2_655 ?
O3A Cu1A O2C 83.85(14) . . ?
O3A Cu1A O2D 80.87(10) . 5_565 ?
O3A Cu1A O2D 80.87(10) . 2_655 ?
Cu2B Cu1B Cu2A 63.77(2) 4 . ?
Cu2B Cu1B Cu2A 63.77(2) . . ?
Cu2B Cu1B Cu2B 69.94(3) . 4 ?
O1B Cu1B Cu2A 135.82(13) 1_554 . ?
O1B Cu1B Cu2B 142.93(4) 1_554 4 ?
O1B Cu1B Cu2B 142.93(4) 1_554 . ?
O1B Cu1B O2A 98.77(9) 1_554 6_665 ?
O1B Cu1B O2A 98.77(9) 1_554 3_665 ?
O1B Cu1B O2B 94.53(17) 1_554 . ?
O1B Cu1B O3B 172.78(17) 1_554 . ?
O2A Cu1B Cu2A 95.29(8) 3_665 . ?
O2A Cu1B Cu2A 95.29(8) 6_665 . ?
O2A Cu1B Cu2B 111.47(8) 6_665 . ?
O2A Cu1B Cu2B 44.16(8) 3_665 . ?
O2A Cu1B Cu2B 111.47(8) 3_665 4 ?
O2A Cu1B Cu2B 44.16(8) 6_665 4 ?
O2A Cu1B O2A 141.83(16) 3_665 6_665 ?
O2A Cu1B O2B 106.04(8) 3_665 . ?
O2A Cu1B O2B 106.04(9) 6_665 . ?
O2B Cu1B Cu2A 41.29(10) . . ?
O2B Cu1B Cu2B 97.08(9) . . ?
O2B Cu1B Cu2B 97.08(9) . 4 ?
O3B Cu1B Cu2A 36.96(10) . . ?
O3B Cu1B Cu2B 39.82(5) . 4 ?
O3B Cu1B Cu2B 39.82(5) . . ?
O3B Cu1B O2A 83.40(9) . 6_665 ?
O3B Cu1B O2A 83.40(9) . 3_665 ?
O3B Cu1B O2B 78.25(14) . . ?
Cu1A Cu2A Cu1B 175.86(3) . . ?
O2B Cu2A Cu1A 135.63(11) . . ?
O2B Cu2A Cu1B 48.51(10) . . ?
O2B Cu2A O2C 179.44(17) . . ?
O2C Cu2A Cu1A 43.80(10) . . ?
O2C Cu2A Cu1B 132.05(10) . . ?
O3A Cu2A Cu1A 40.45(13) . . ?
O3A Cu2A Cu1B 143.69(14) . . ?
O3A Cu2A O2B 95.18(16) . . ?
O3A Cu2A O2C 84.25(17) . . ?
O3A Cu2A O3B 178.8(2) . . ?
O3B Cu2A Cu1A 138.34(14) . . ?
O3B Cu2A Cu1B 37.52(13) . . ?
O3B Cu2A O2B 86.03(18) . . ?
O3B Cu2A O2C 94.53(16) . . ?
Cu1B Cu2B Cu1A 176.96(3) . 3_665 ?
O2A Cu2B Cu1A 134.03(8) 3_665 3_665 ?
O2A Cu2B Cu1B 44.27(8) 3_665 . ?
O2D Cu2B Cu1A 46.34(8) . 3_665 ?
O2D Cu2B Cu1B 135.31(8) . . ?
O2D Cu2B O2A 178.97(13) . 3_665 ?
O3A Cu2B Cu1A 39.28(13) 3_665 3_665 ?
O3A Cu2B Cu1B 138.57(13) 3_665 . ?
O3A Cu2B O2A 95.02(14) 3_665 3_665 ?
O3A Cu2B O2D 85.25(16) 3_665 . ?
O3B Cu2B Cu1A 141.58(13) . 3_665 ?
O3B Cu2B Cu1B 40.53(13) . . ?
O3B Cu2B O2A 84.20(16) . 3_665 ?
O3B Cu2B O2D 95.51(14) . . ?
O3B Cu2B O3A 178.9(2) . 3_665 ?
O1A V1A O2A 110.33(11) . . ?
O1A V1A O2A 110.33(11) . 4 ?
O1A V1A O2B 107.9(2) . . ?
O2A V1A O2A 112.77(19) 4 . ?
O2B V1A O2A 107.66(13) . . ?
O2B V1A O2A 107.66(13) . 4 ?
O1B V1B O2C 111.92(19) . . ?
O1B V1B O2D 108.43(13) . 4 ?
O1B V1B O2D 108.43(13) . . ?
O2D V1B O2C 110.77(12) . . ?
O2D V1B O2C 110.77(12) 4 . ?
O2D V1B O2D 106.31(19) 4 . ?
V1A O1A Cu1A 179.2(3) . 1_554 ?
V1B O1B Cu1B 180.0(5) . 1_556 ?
Cu2B O2A Cu1B 91.57(11) 2_655 2_655 ?
V1A O2A Cu1B 148.85(17) . 2_655 ?
V1A O2A Cu2B 114.87(15) . 2_655 ?
Cu2A O2B Cu1B 90.20(14) . . ?
V1A O2B Cu1B 153.4(2) . . ?
V1A O2B Cu2A 116.4(2) . . ?
Cu1A O2C Cu2A 91.92(14) . . ?
V1B O2C Cu1A 152.4(2) . . ?
V1B O2C Cu2A 115.67(18) . . ?
Cu2B O2D Cu1A 91.16(11) . 3_665 ?
V1B O2D Cu1A 150.07(17) . 3_665 ?
V1B O2D Cu2B 115.25(15) . . ?
Cu2A O3A Cu1A 99.98(16) . . ?
Cu2A O3A Cu2B 119.43(12) . 5_565 ?
Cu2A O3A Cu2B 119.43(12) . 2_655 ?
Cu2B O3A Cu1A 102.01(15) 5_565 . ?
Cu2B O3A Cu1A 102.01(15) 2_655 . ?
Cu2B O3A Cu2B 109.88(16) 2_655 5_565 ?
Cu2A O3B Cu1B 105.52(19) . . ?
Cu2B O3B Cu1B 99.65(14) . . ?
Cu2B O3B Cu1B 99.66(14) 4 . ?
Cu2B O3B Cu2A 112.26(11) 4 . ?
Cu2B O3B Cu2A 112.26(11) . . ?
Cu2B O3B Cu2B 123.86(19) . 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 -110.0(2) . . . 2_655 ?
Cu1A Cu2A O3A Cu2B 110.0(2) . . . 5_565 ?
Cu1A Cu2A O3B Cu1B 180.000(0) . . . . ?
Cu1A Cu2A O3B Cu2B 72.44(19) . . . . ?
Cu1A Cu2A O3B Cu2B -72.44(19) . . . 4 ?
Cu1A Cu2B O3B Cu1B 176.55(4) 3_665 . . . ?
Cu1A Cu2B O3B Cu2A -72.2(2) 3_665 . . . ?
Cu1A Cu2B O3B Cu2B 67.9(3) 3_665 . . 4 ?
Cu1B Cu2A O3A Cu1A 180.000(0) . . . . ?
Cu1B Cu2A O3A Cu2B -70.0(2) . . . 5_565 ?
Cu1B Cu2A O3A Cu2B 70.0(2) . . . 2_655 ?
Cu1B Cu2A O3B Cu2B 107.56(19) . . . 4 ?
Cu1B Cu2A O3B Cu2B -107.56(19) . . . . ?
Cu1B Cu2B O3B Cu2A 111.3(2) . . . . ?
Cu1B Cu2B O3B Cu2B -108.6(3) . . . 4 ?
O1A V1A O2A Cu1B -30.7(4) . . . 2_655 ?
O1A V1A O2A Cu2B -176.35(17) . . . 2_655 ?
O1A V1A O2B Cu1B 0.000(0) . . . . ?
O1A V1A O2B Cu2A 180.000(0) . . . . ?
O1B V1B O2C Cu1A 0.000(1) . . . . ?
O1B V1B O2C Cu2A 180.000(0) . . . . ?
O1B V1B O2D Cu1A 26.0(4) . . . 3_665 ?
O1B V1B O2D Cu2B 175.82(17) . . . . ?
O2A Cu2B O3B Cu1B -8.54(13) 3_665 . . . ?
O2A Cu2B O3B Cu2A 102.7(2) 3_665 . . . ?
O2A Cu2B O3B Cu2B -117.1(2) 3_665 . . 4 ?
O2A V1A O2A Cu1B 93.1(3) 4 . . 2_655 ?
O2A V1A O2A Cu2B -52.5(2) 4 . . 2_655 ?
O2A V1A O2B Cu1B 119.08(12) . . . . ?
O2A V1A O2B Cu1B -119.08(12) 4 . . . ?
O2A V1A O2B Cu2A 60.92(12) 4 . . . ?
O2A V1A O2B Cu2A -60.92(12) . . . . ?
O2B Cu2A O3A Cu1A 180.0 . . . . ?
O2B Cu2A O3A Cu2B 70.0(2) . . . 2_655 ?
O2B Cu2A O3A Cu2B -70.0(2) . . . 5_565 ?
O2B Cu2A O3B Cu1B 0.0 . . . . ?
O2B Cu2A O3B Cu2B 107.56(19) . . . 4 ?
O2B Cu2A O3B Cu2B -107.56(19) . . . . ?
O2B V1A O2A Cu1B -148.3(3) . . . 2_655 ?
O2B V1A O2A Cu2B 66.13(19) . . . 2_655 ?
O2C Cu2A O3A Cu1A 0.0 . . . . ?
O2C Cu2A O3A Cu2B -110.0(2) . . . 2_655 ?
O2C Cu2A O3A Cu2B 110.0(2) . . . 5_565 ?
O2C Cu2A O3B Cu1B 180.0 . . . . ?
O2C Cu2A O3B Cu2B -72.44(19) . . . 4 ?
O2C Cu2A O3B Cu2B 72.44(19) . . . . ?
O2C V1B O2D Cu1A -97.1(3) . . . 3_665 ?
O2C V1B O2D Cu2B 52.6(2) . . . . ?
O2D Cu2B O3B Cu1B 170.46(13) . . . . ?
O2D Cu2B O3B Cu2A -78.3(2) . . . . ?
O2D Cu2B O3B Cu2B 61.9(3) . . . 4 ?
O2D V1B O2C Cu1A 121.14(13) . . . . ?
O2D V1B O2C Cu1A -121.14(13) 4 . . . ?
O2D V1B O2C Cu2A 58.86(13) 4 . . . ?
O2D V1B O2C Cu2A -58.86(13) . . . . ?
O2D V1B O2D Cu1A 142.4(2) 4 . . 3_665 ?
O2D V1B O2D Cu2B -67.8(2) 4 . . . ?

_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 1.723
_oxdiff_exptl_absorpt_empirical_full_min 0.695
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(2)
2 0.50(2)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_vki_120_00
_database_code_depnum_ccdc_archive 'CCDC 2450786'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-05-13 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_audit_creation_date             2025-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '6(I0.167), Cu5 O10 V2, 1(K1)'
_chemical_formula_sum            'Cu5 I K O10 V2'
_chemical_formula_weight         745.58
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'K3 I3 Cu15 V6 O30'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           157
_space_group_name_H-M_alt        'P 3 1 m'
_space_group_name_Hall           'P 3 -2'
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'

_cell_length_a                   11.07520(10)
_cell_length_b                   11.07520(10)
_cell_length_c                   8.39800(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     892.092(19)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    23399
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      41.9950
_cell_measurement_theta_min      2.4040
_shelx_estimated_absorpt_T_max   0.382
_shelx_estimated_absorpt_T_min   0.212
_exptl_absorpt_coefficient_mu    13.251
_exptl_absorpt_correction_T_max  0.495
_exptl_absorpt_correction_T_min  0.220
_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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1029
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
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
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
0 1 -12 0.0385
12 2 2 0.0615
-2 14 1 0.0551
0 12 -5 0.0561
8 7 4 0.0590
9 6 -1 0.0601

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
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
2.3777 -3.4295 -11.5356 -0.1724 0.2548 0.9515
-7.6256 -7.0304 -4.0751 -0.5647 0.8202 0.0921
-2.5051 3.3446 11.5415 0.1650 -0.2441 -0.9556
-9.4870 -5.8570 1.5124 -0.5234 0.7579 -0.3893
-13.1608 13.8573 0.0931 -0.8003 -0.5521 -0.2338
-9.2715 12.2371 -6.8169 -0.7558 -0.5193 0.3988
1.3857 2.6458 -11.4248 -0.2342 -0.1580 0.9593
13.3102 -13.5359 -1.4255 0.7723 0.5332 0.3454
-0.8036 -3.2457 11.3844 0.2686 0.1818 -0.9460
2.0513 -0.0182 11.7033 0.4462 -0.1600 -0.8805
14.6839 -2.8502 0.8490 0.9084 -0.3198 0.2694
-2.6903 0.1463 -11.6146 -0.4822 0.1727 0.8589
-14.6922 2.8546 -0.7639 -0.9065 0.3191 -0.2763
-5.4466 9.5816 9.3309 -0.0782 -0.5818 -0.8095
5.4378 -9.6577 -9.2880 0.0789 0.5874 0.8054
1.9106 -14.3774 0.0694 0.1291 0.9901 -0.0553
-2.6230 -8.0273 8.3294 0.0790 0.6218 -0.7792
-8.9077 15.4348 1.4647 -0.5082 -0.8302 -0.2291
-7.0834 15.1702 -2.7746 -0.5153 -0.8437 0.1502
8.4682 -15.5957 -0.1379 0.5185 0.8477 0.1120
9.4111 -13.0047 -6.0387 0.4102 0.6678 0.6211
-0.4611 1.3455 -11.7938 -0.3542 0.0063 0.9351
12.1621 2.0676 2.0528 0.7858 -0.6011 0.1454
-2.2445 14.4852 0.6481 -0.1295 -0.9915 -0.0091
0.4483 12.1810 -4.7032 -0.1133 -0.8775 0.4661
7.7338 7.0157 3.8722 0.5656 -0.8214 -0.0734
9.3154 6.1790 -0.5102 0.5405 -0.7831 0.3076

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0245
_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            49339
_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         41.932
_diffrn_reflns_theta_min         2.123
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(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      0.0601011000
_diffrn_orient_matrix_UB_12      -0.0008595000
_diffrn_orient_matrix_UB_13      0.0275877000
_diffrn_orient_matrix_UB_21      -0.0356343000
_diffrn_orient_matrix_UB_22      -0.0736361000
_diffrn_orient_matrix_UB_23      -0.0075412000
_diffrn_orient_matrix_UB_31      0.0242372000
_diffrn_orient_matrix_UB_32      0.0066836000
_diffrn_orient_matrix_UB_33      -0.0794756000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                4173
_reflns_number_total             4358
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         1.632
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.52(2)
_refine_ls_extinction_coef       0.0035(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   1.052
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         4358
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      1.052
_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)+(0.0377P)²+0.4263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0663
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.48(2)
 0.52(2)
2. Uiso/Uaniso restraints and constraints
Uanis(K1D) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3. 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)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.4301(4) 0.0099(4) Uani 0.80(5) 6 d S T P . .
I1B I 1.0000 1.0000 0.474(9) 0.026(6) Uani 0.20(5) 6 d S T P . .
I1C I 0.3333 0.6667 0.5509(4) 0.0137(3) Uani 0.801(19) 3 d S T P . .
I1D I 0.3333 0.6667 0.494(3) 0.020(2) Uani 0.199(19) 3 d S T P . .
Cu1A Cu 0.35268(5) 0.35268(5) 0.77579(10) 0.01210(12) Uani 1 2 d S T P . .
Cu1B Cu 0.69470(6) 0.69470(6) 0.23281(10) 0.00901(10) Uani 1 2 d S T P . .
Cu2A Cu 0.51269(5) 0.51269(5) 0.50169(9) 0.00614(9) Uani 1 2 d S T P . .
Cu2B Cu 0.83885(4) 0.66538(5) 0.50538(9) 0.00651(7) Uani 1 1 d . . . . .
V1A V 0.34551(6) 0.34551(6) 0.19681(12) 0.00578(11) Uani 1 2 d S T P . .
V1B V 0.68075(6) 0.68075(6) 0.81089(12) 0.00516(11) Uani 1 2 d S T P . .
K1A K 1.0000 1.0000 0.8360(4) 0.0193(5) Uani 0.867(9) 6 d S T P . .
K1B K 1.0000 1.0000 0.0457(15) 0.010(2) Uani 0.133(9) 6 d S T P . .
K1C K 0.3333 0.6667 0.1505(5) 0.0390(9) Uani 0.775(10) 3 d S T P . .
K1D K 0.322(6) 0.6359(16) 0.001(2) 0.037(4) Uani 0.075(3) 1 d . U P . .
O1A O 0.3499(3) 0.3499(3) -0.0004(5) 0.0125(6) Uani 1 2 d S T P . .
O1B O 0.6873(4) 0.6873(4) 1.0098(5) 0.0121(6) Uani 1 2 d S T P . .
O2A O 0.3519(3) 0.1996(3) 0.2670(3) 0.0097(4) Uani 1 1 d . . . . .
O2B O 0.4913(3) 0.4913(3) 0.2659(5) 0.0119(6) Uani 1 2 d S T P . .
O2C O 0.5329(3) 0.5329(3) 0.7420(4) 0.0099(5) Uani 1 2 d S T P . .
O2D O 0.8312(3) 0.6860(3) 0.7414(4) 0.0094(4) Uani 1 1 d . . . . .
O3A O 0.3467(3) 0.3467(3) 0.5483(5) 0.0056(5) Uani 1 2 d S T P . .
O3B O 0.6805(3) 0.6805(3) 0.4598(5) 0.0064(5) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.9050(8) . ?
Cu1A Cu2B 2.9562(8) 5_565 ?
Cu1A Cu2B 2.9562(8) 2_655 ?
Cu1A O1A 1.880(4) 1_556 ?
Cu1A O2C 2.016(4) . ?
Cu1A O2D 2.135(3) 5_565 ?
Cu1A O2D 2.135(3) 2_655 ?
Cu1A O3A 1.911(4) . ?
Cu1B Cu2A 3.0270(9) . ?
Cu1B Cu2B 2.9005(8) 4 ?
Cu1B Cu2B 2.9005(8) . ?
Cu1B O1B 1.874(4) 1_554 ?
Cu1B O2A 2.024(3) 6_665 ?
Cu1B O2A 2.024(3) 3_665 ?
Cu1B O2B 2.270(4) . ?
Cu1B O3B 1.913(4) . ?
Cu2A O2B 1.994(4) . ?
Cu2A O2C 2.031(4) . ?
Cu2A O3A 1.880(3) . ?
Cu2A O3B 1.892(4) . ?
Cu2B Cu1A 2.9562(8) 3_665 ?
Cu2B O2A 2.018(3) 3_665 ?
Cu2B O2D 2.002(3) . ?
Cu2B O3A 1.8899(19) 3_665 ?
Cu2B O3B 1.8826(18) . ?
V1A O1A 1.657(4) . ?
V1A O2A 1.754(3) 4 ?
V1A O2A 1.754(3) . ?
V1A O2B 1.716(4) . ?
V1B O1B 1.672(4) . ?
V1B O2C 1.736(4) . ?
V1B O2D 1.739(3) 4 ?
V1B O2D 1.739(3) . ?
O1A Cu1A 1.880(4) 1_554 ?
O1B Cu1B 1.874(4) 1_556 ?
O2A Cu1B 2.024(3) 2_655 ?
O2A Cu2B 2.018(3) 2_655 ?
O2D Cu1A 2.135(3) 3_665 ?
O3A Cu2B 1.8899(18) 2_655 ?
O3A Cu2B 1.8899(18) 5_565 ?
O3B Cu2B 1.8826(17) 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
Cu2A Cu1A Cu2B 67.46(2) . 5_565 ?
Cu2A Cu1A Cu2B 67.46(2) . 2_655 ?
Cu2B Cu1A Cu2B 63.05(2) 2_655 5_565 ?
O1A Cu1A Cu2A 143.35(11) 1_556 . ?
O1A Cu1A Cu2B 139.64(7) 1_556 5_565 ?
O1A Cu1A Cu2B 139.64(7) 1_556 2_655 ?
O1A Cu1A O2C 99.03(15) 1_556 . ?
O1A Cu1A O2D 97.15(11) 1_556 2_655 ?
O1A Cu1A O2D 97.15(11) 1_556 5_565 ?
O1A Cu1A O3A 177.07(15) 1_556 . ?
O2C Cu1A Cu2A 44.32(10) . . ?
O2C Cu1A Cu2B 104.94(9) . 5_565 ?
O2C Cu1A Cu2B 104.94(9) . 2_655 ?
O2C Cu1A O2D 127.79(8) . 5_565 ?
O2C Cu1A O2D 127.79(8) . 2_655 ?
O2D Cu1A Cu2A 106.39(8) 5_565 . ?
O2D Cu1A Cu2A 106.39(8) 2_655 . ?
O2D Cu1A Cu2B 42.62(8) 5_565 5_565 ?
O2D Cu1A Cu2B 93.26(8) 5_565 2_655 ?
O2D Cu1A Cu2B 93.26(8) 2_655 5_565 ?
O2D Cu1A Cu2B 42.62(8) 2_655 2_655 ?
O2D Cu1A O2D 98.58(15) 5_565 2_655 ?
O3A Cu1A Cu2A 39.58(9) . . ?
O3A Cu1A Cu2B 38.69(5) . 5_565 ?
O3A Cu1A Cu2B 38.69(5) . 2_655 ?
O3A Cu1A O2C 83.90(14) . . ?
O3A Cu1A O2D 80.96(10) . 5_565 ?
O3A Cu1A O2D 80.96(10) . 2_655 ?
Cu2B Cu1B Cu2A 63.72(2) 4 . ?
Cu2B Cu1B Cu2A 63.72(2) . . ?
Cu2B Cu1B Cu2B 70.01(3) . 4 ?
O1B Cu1B Cu2A 135.74(13) 1_554 . ?
O1B Cu1B Cu2B 142.94(4) 1_554 4 ?
O1B Cu1B Cu2B 142.94(4) 1_554 . ?
O1B Cu1B O2A 98.89(9) 1_554 3_665 ?
O1B Cu1B O2A 98.89(9) 1_554 6_665 ?
O1B Cu1B O2B 94.53(16) 1_554 . ?
O1B Cu1B O3B 172.77(17) 1_554 . ?
O2A Cu1B Cu2A 95.05(8) 6_665 . ?
O2A Cu1B Cu2A 95.05(8) 3_665 . ?
O2A Cu1B Cu2B 44.06(8) 3_665 . ?
O2A Cu1B Cu2B 111.52(8) 6_665 . ?
O2A Cu1B Cu2B 44.06(8) 6_665 4 ?
O2A Cu1B Cu2B 111.52(8) 3_665 4 ?
O2A Cu1B O2A 142.19(16) 6_665 3_665 ?
O2A Cu1B O2B 105.76(8) 6_665 . ?
O2A Cu1B O2B 105.76(8) 3_665 . ?
O2B Cu1B Cu2A 41.21(10) . . ?
O2B Cu1B Cu2B 96.95(8) . . ?
O2B Cu1B Cu2B 96.94(8) . 4 ?
O3B Cu1B Cu2A 37.04(11) . . ?
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 78.25(14) . . ?
Cu1A Cu2A Cu1B 175.84(3) . . ?
O2B Cu2A Cu1A 135.59(11) . . ?
O2B Cu2A Cu1B 48.57(10) . . ?
O2B Cu2A O2C 179.52(17) . . ?
O2C Cu2A Cu1A 43.93(10) . . ?
O2C Cu2A Cu1B 131.91(10) . . ?
O3A Cu2A Cu1A 40.38(13) . . ?
O3A Cu2A Cu1B 143.78(13) . . ?
O3A Cu2A O2B 95.21(16) . . ?
O3A Cu2A O2C 84.31(17) . . ?
O3A Cu2A O3B 178.7(2) . . ?
O3B Cu2A Cu1A 138.31(14) . . ?
O3B Cu2A Cu1B 37.52(13) . . ?
O3B Cu2A O2B 86.10(18) . . ?
O3B Cu2A O2C 94.39(16) . . ?
Cu1B Cu2B Cu1A 176.92(2) . 3_665 ?
O2A Cu2B Cu1A 134.10(8) 3_665 3_665 ?
O2A Cu2B Cu1B 44.23(8) 3_665 . ?
O2D Cu2B Cu1A 46.24(8) . 3_665 ?
O2D Cu2B Cu1B 135.38(8) . . ?
O2D Cu2B O2A 179.03(13) . 3_665 ?
O3A Cu2B Cu1A 39.21(13) 3_665 3_665 ?
O3A Cu2B Cu1B 138.65(13) 3_665 . ?
O3A Cu2B O2A 95.17(14) 3_665 3_665 ?
O3A Cu2B O2D 85.07(16) 3_665 . ?
O3B Cu2B Cu1A 141.54(13) . 3_665 ?
O3B Cu2B Cu1B 40.55(13) . . ?
O3B Cu2B O2A 84.17(16) . 3_665 ?
O3B Cu2B O2D 95.57(14) . . ?
O3B Cu2B O3A 178.83(19) . 3_665 ?
O1A V1A O2A 110.42(11) . . ?
O1A V1A O2A 110.42(11) . 4 ?
O1A V1A O2B 108.09(19) . . ?
O2A V1A O2A 112.72(18) 4 . ?
O2B V1A O2A 107.50(12) . . ?
O2B V1A O2A 107.50(12) . 4 ?
O1B V1B O2C 111.94(19) . . ?
O1B V1B O2D 108.27(13) . . ?
O1B V1B O2D 108.27(13) . 4 ?
O2C V1B O2D 110.84(12) . 4 ?
O2C V1B O2D 110.84(12) . . ?
O2D V1B O2D 106.48(19) 4 . ?
V1A O1A Cu1A 179.3(3) . 1_554 ?
V1B O1B Cu1B 180.0(5) . 1_556 ?
Cu2B O2A Cu1B 91.72(11) 2_655 2_655 ?
V1A O2A Cu1B 148.50(17) . 2_655 ?
V1A O2A Cu2B 114.91(14) . 2_655 ?
Cu2A O2B Cu1B 90.22(14) . . ?
V1A O2B Cu1B 153.2(2) . . ?
V1A O2B Cu2A 116.6(2) . . ?
Cu1A O2C Cu2A 91.75(14) . . ?
V1B O2C Cu1A 152.5(2) . . ?
V1B O2C Cu2A 115.79(19) . . ?
Cu2B O2D Cu1A 91.14(11) . 3_665 ?
V1B O2D Cu1A 150.27(17) . 3_665 ?
V1B O2D Cu2B 114.99(15) . . ?
Cu2A O3A Cu1A 100.04(16) . . ?
Cu2A O3A Cu2B 119.42(11) . 2_655 ?
Cu2A O3A Cu2B 119.42(11) . 5_565 ?
Cu2B O3A Cu1A 102.10(14) 2_655 . ?
Cu2B O3A Cu1A 102.10(14) 5_565 . ?
Cu2B O3A Cu2B 109.74(16) 5_565 2_655 ?
Cu2A O3B Cu1B 105.44(19) . . ?
Cu2B O3B Cu1B 99.67(14) . . ?
Cu2B O3B Cu1B 99.67(14) 4 . ?
Cu2B O3B Cu2A 112.09(11) 4 . ?
Cu2B O3B Cu2A 112.09(11) . . ?
Cu2B O3B Cu2B 124.2(2) . 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 72.53(19) . . . . ?
Cu1A Cu2A O3B Cu2B -72.53(19) . . . 4 ?
Cu1A Cu2B O3B Cu1B 176.44(4) 3_665 . . . ?
Cu1A Cu2B O3B Cu2A -72.4(2) 3_665 . . . ?
Cu1A Cu2B O3B Cu2B 67.7(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 107.47(19) . . . 4 ?
Cu1B Cu2A O3B Cu2B -107.47(19) . . . . ?
Cu1B Cu2B O3B Cu2A 111.1(2) . . . . ?
Cu1B Cu2B O3B Cu2B -108.8(3) . . . 4 ?
O1A V1A O2A Cu1B -31.0(3) . . . 2_655 ?
O1A V1A O2A Cu2B -176.17(16) . . . 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 26.4(4) . . . 3_665 ?
O1B V1B O2D Cu2B 175.79(17) . . . . ?
O2A Cu2B O3B Cu1B -8.60(13) 3_665 . . . ?
O2A Cu2B O3B Cu2A 102.5(2) 3_665 . . . ?
O2A Cu2B O3B Cu2B -117.4(3) 3_665 . . 4 ?
O2A V1A O2A Cu1B 93.0(3) 4 . . 2_655 ?
O2A V1A O2A Cu2B -52.1(2) 4 . . 2_655 ?
O2A V1A O2B Cu1B 119.20(12) . . . . ?
O2A V1A O2B Cu1B -119.20(12) 4 . . . ?
O2A V1A O2B Cu2A 60.80(12) 4 . . . ?
O2A V1A O2B Cu2A -60.80(12) . . . . ?
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 107.47(19) . . . 4 ?
O2B Cu2A O3B Cu2B -107.47(19) . . . . ?
O2B V1A O2A Cu1B -148.7(3) . . . 2_655 ?
O2B V1A O2A Cu2B 66.14(19) . . . 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 72.53(19) . . . . ?
O2C Cu2A O3B Cu2B -72.53(19) . . . 4 ?
O2C V1B O2D Cu1A -96.7(3) . . . 3_665 ?
O2C V1B O2D Cu2B 52.6(2) . . . . ?
O2D Cu2B O3B Cu1B 170.46(13) . . . . ?
O2D Cu2B O3B Cu2A -78.4(2) . . . . ?
O2D Cu2B O3B Cu2B 61.7(3) . . . 4 ?
O2D V1B O2C Cu1A -121.00(12) 4 . . . ?
O2D V1B O2C Cu1A 121.00(12) . . . . ?
O2D V1B O2C Cu2A 59.00(12) 4 . . . ?
O2D V1B O2C Cu2A -59.00(12) . . . . ?
O2D V1B O2D Cu1A 142.6(2) 4 . . 3_665 ?
O2D V1B O2D Cu2B -68.0(2) 4 . . . ?

_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 1.728
_oxdiff_exptl_absorpt_empirical_full_min 0.705
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.48(2)
2 0.52(2)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_vki_360_00
_database_code_depnum_ccdc_archive 'CCDC 2450798'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-05-13 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_audit_creation_date             2025-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '6(I0.167), Cu5 K0.434 O10 V2, 0.566(K)'
_chemical_formula_sum            'Cu5 I K O10 V2'
_chemical_formula_weight         745.58
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'K3 I3 Cu15 V6 O30'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           157
_space_group_name_H-M_alt        'P 3 1 m'
_space_group_name_Hall           'P 3 -2'
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'

_cell_length_a                   11.1108(2)
_cell_length_b                   11.1108(2)
_cell_length_c                   8.39400(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     897.41(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    15283
_cell_measurement_temperature    360.0(1)
_cell_measurement_theta_max      41.5780
_cell_measurement_theta_min      2.4060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.173
_exptl_absorpt_correction_T_max  0.475
_exptl_absorpt_correction_T_min  0.217
_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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1029
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
-2 3 12 0.0439
-10 -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

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.082
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
8.4430 6.8608 2.4258 0.5666 -0.8223 0.0533
9.5538 5.7905 -1.7251 0.5200 -0.7529 0.4033
2.3609 -3.4697 -11.5289 -0.1724 0.2548 0.9515
-7.6745 -7.0450 -4.0369 -0.5647 0.8202 0.0921
-2.4889 3.3848 11.5353 0.1650 -0.2441 -0.9556
-9.5314 -5.8522 1.5504 -0.5234 0.7579 -0.3893
-13.1897 13.9080 0.0854 -0.8003 -0.5521 -0.2338
-9.3000 12.2611 -6.8275 -0.7558 -0.5193 0.3988
1.3752 2.6209 -11.4326 -0.2342 -0.1580 0.9593
13.3378 -13.5895 -1.4188 0.7723 0.5332 0.3454
-0.7919 -3.2231 11.3926 0.2686 0.1818 -0.9460
2.0802 0.0082 11.6957 0.4462 -0.1600 -0.8805
14.7386 -2.8762 0.8224 0.9084 -0.3198 0.2694
-2.7213 0.1214 -11.6060 -0.4822 0.1727 0.8589
-14.7468 2.8808 -0.7373 -0.9065 0.3191 -0.2763
-5.4357 9.6345 9.3148 -0.0782 -0.5818 -0.8095
-2.3920 14.5551 0.9716 -0.1294 -0.9907 -0.0413
0.6017 11.9906 -4.9897 -0.1117 -0.8655 0.4882
5.4268 -9.7107 -9.2718 0.0789 0.5874 0.8054
1.8945 -14.4121 0.1047 0.1291 0.9901 -0.0553
-2.6318 -8.0204 8.3558 0.0790 0.6218 -0.7792
-8.9148 15.4861 1.4425 -0.5082 -0.8302 -0.2291
-7.0913 15.2076 -2.7993 -0.5153 -0.8437 0.1502
8.4756 -15.6434 -0.1144 0.5185 0.8477 0.1120
9.4161 -13.0629 -6.0233 0.4102 0.6678 0.6211

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_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            49659
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.981
_diffrn_reflns_theta_min         2.117
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      360.0(1)
_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 0.991
_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      0.0599278000
_diffrn_orient_matrix_UB_12      -0.0008802000
_diffrn_orient_matrix_UB_13      0.0274898000
_diffrn_orient_matrix_UB_21      -0.0356201000
_diffrn_orient_matrix_UB_22      -0.0734338000
_diffrn_orient_matrix_UB_23      -0.0072950000
_diffrn_orient_matrix_UB_31      0.0239665000
_diffrn_orient_matrix_UB_32      0.0064096000
_diffrn_orient_matrix_UB_33      -0.0795533000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                3574
_reflns_number_total             4383
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         2.013
_refine_diff_density_min         -1.684
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(5)
_refine_ls_extinction_coef       0.0078(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         4383
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.079
_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)+(0.0440P)²+0.5402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0916
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.52(5)
 0.48(5)
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)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.443(2) 0.0301(13) Uani 0.83(7) 6 d S T P . .
I1B I 1.0000 1.0000 0.487(6) 0.022(4) Uani 0.17(7) 6 d S T P . .
I1C I 0.3333 0.6667 0.532(2) 0.0346(15) Uani 0.75(5) 3 d S T P . .
I1D I 0.3333 0.6667 0.476(4) 0.027(2) Uani 0.25(5) 3 d S T P . .
Cu1A Cu 0.34950(11) 0.34950(11) 0.7689(3) 0.0248(3) Uani 1 2 d S T P . .
Cu1B Cu 0.68432(12) 0.68432(12) 0.2256(3) 0.0191(2) Uani 1 2 d S T P . .
Cu2A Cu 0.50847(10) 0.50847(10) 0.4943(2) 0.01436(15) Uani 1 2 d S T P . .
Cu2B Cu 0.83763(11) 0.66624(8) 0.4974(2) 0.01476(11) Uani 1 1 d . . . . .
V1A V 0.34197(10) 0.34197(10) 0.1890(3) 0.0120(3) Uani 1 2 d S T P . .
V1B V 0.67610(11) 0.67610(11) 0.8037(3) 0.0101(2) Uani 1 2 d S T P . .
K1A K 1.0000 1.0000 0.8524(14) 0.073(3) Uani 0.759(18) 6 d S T P . .
K1B K 1.0000 1.0000 0.030(3) 0.061(6) Uani 0.241(18) 6 d S T P . .
K1C K 0.3016(18) 0.636(2) 0.116(3) 0.093(8) Uani 0.217(11) 1 d . . P . .
K1D K 0.3333 0.6667 0.016(3) 0.124(13) Uani 0.35(3) 3 d S T P . .
O1A O 0.3445(6) 0.3445(6) -0.0145(15) 0.0255(19) Uani 1 2 d S T P . .
O1B O 0.6807(8) 0.6807(8) 0.9972(14) 0.026(2) Uani 1 2 d S T P . .
O2A O 0.3461(5) 0.1968(7) 0.2598(8) 0.0204(10) Uani 1 1 d . . . . .
O2B O 0.4893(7) 0.4893(7) 0.2593(11) 0.0240(15) Uani 1 2 d S T P . .
O2C O 0.5283(6) 0.5283(6) 0.7353(9) 0.0215(13) Uani 1 2 d S T P . .
O2D O 0.8245(6) 0.6801(5) 0.7353(8) 0.0196(10) Uani 1 1 d . . . . .
O3A O 0.3421(4) 0.3421(4) 0.5419(9) 0.0091(12) Uani 1 2 d S T P . .
O3B O 0.6762(5) 0.6762(5) 0.4524(12) 0.0126(14) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.904(2) . ?
Cu1A Cu2B 2.965(2) 5_565 ?
Cu1A Cu2B 2.965(2) 2_655 ?
Cu1A O1A 1.819(12) 1_556 ?
Cu1A O2C 2.007(7) . ?
Cu1A O2D 2.152(7) 5_565 ?
Cu1A O2D 2.152(7) 2_655 ?
Cu1A O3A 1.907(7) . ?
Cu1B Cu2A 2.984(2) . ?
Cu1B Cu2B 2.914(2) . ?
Cu1B Cu2B 2.914(2) 4 ?
Cu1B O1B 1.918(11) 1_554 ?
Cu1B O2A 2.059(7) 6_665 ?
Cu1B O2A 2.059(7) 3_665 ?
Cu1B O2B 2.185(9) . ?
Cu1B O3B 1.905(9) . ?
Cu2A O2B 1.984(9) . ?
Cu2A O2C 2.035(7) . ?
Cu2A O3A 1.891(5) . ?
Cu2A O3B 1.897(6) . ?
Cu2B Cu1A 2.965(2) 3_665 ?
Cu2B O2A 2.010(7) 3_665 ?
Cu2B O2D 2.014(7) . ?
Cu2B O3A 1.889(3) 3_665 ?
Cu2B O3B 1.890(3) . ?
V1A O1A 1.709(12) . ?
V1A O2A 1.741(7) . ?
V1A O2A 1.741(7) 4 ?
V1A O2B 1.740(8) . ?
V1B O1B 1.625(12) . ?
V1B O2C 1.739(7) . ?
V1B O2D 1.725(6) 4 ?
V1B O2D 1.725(6) . ?
O1A Cu1A 1.819(12) 1_554 ?
O1B Cu1B 1.918(11) 1_556 ?
O2A Cu1B 2.059(7) 2_655 ?
O2A Cu2B 2.010(7) 2_655 ?
O2D Cu1A 2.152(6) 3_665 ?
O3A Cu2B 1.889(3) 5_565 ?
O3A Cu2B 1.889(3) 2_655 ?
O3B Cu2B 1.890(3) 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
Cu2A Cu1A Cu2B 67.11(7) . 5_565 ?
Cu2A Cu1A Cu2B 67.11(7) . 2_655 ?
Cu2B Cu1A Cu2B 63.59(6) 2_655 5_565 ?
O1A Cu1A Cu2A 144.3(2) 1_556 . ?
O1A Cu1A Cu2B 139.19(15) 1_556 5_565 ?
O1A Cu1A Cu2B 139.19(15) 1_556 2_655 ?
O1A Cu1A O2C 99.8(3) 1_556 . ?
O1A Cu1A O2D 96.4(2) 1_556 2_655 ?
O1A Cu1A O2D 96.4(2) 1_556 5_565 ?
O1A Cu1A O3A 175.8(3) 1_556 . ?
O2C Cu1A Cu2A 44.5(2) . . ?
O2C Cu1A Cu2B 104.57(19) . 5_565 ?
O2C Cu1A Cu2B 104.57(19) . 2_655 ?
O2C Cu1A O2D 125.55(17) . 2_655 ?
O2C Cu1A O2D 125.55(17) . 5_565 ?
O2D Cu1A Cu2A 105.34(18) 2_655 . ?
O2D Cu1A Cu2A 105.34(18) 5_565 . ?
O2D Cu1A Cu2B 95.33(17) 5_565 2_655 ?
O2D Cu1A Cu2B 95.33(17) 2_655 5_565 ?
O2D Cu1A Cu2B 42.77(18) 5_565 5_565 ?
O2D Cu1A Cu2B 42.77(18) 2_655 2_655 ?
O2D Cu1A O2D 103.4(3) 5_565 2_655 ?
O3A Cu1A Cu2A 39.95(16) . . ?
O3A Cu1A Cu2B 38.42(9) . 2_655 ?
O3A Cu1A Cu2B 38.42(9) . 5_565 ?
O3A Cu1A O2C 84.4(3) . . ?
O3A Cu1A O2D 81.0(2) . 2_655 ?
O3A Cu1A O2D 81.0(2) . 5_565 ?
Cu2B Cu1B Cu2A 64.98(6) . . ?
Cu2B Cu1B Cu2A 64.98(6) 4 . ?
Cu2B Cu1B Cu2B 68.94(7) 4 . ?
O1B Cu1B Cu2A 137.9(3) 1_554 . ?
O1B Cu1B Cu2B 142.02(11) 1_554 . ?
O1B Cu1B Cu2B 142.02(11) 1_554 4 ?
O1B Cu1B O2A 98.4(2) 1_554 3_665 ?
O1B Cu1B O2A 98.4(2) 1_554 6_665 ?
O1B Cu1B O2B 96.2(4) 1_554 . ?
O2A Cu1B Cu2A 97.76(18) 3_665 . ?
O2A Cu1B Cu2A 97.76(18) 6_665 . ?
O2A Cu1B Cu2B 43.60(19) 3_665 . ?
O2A Cu1B Cu2B 108.5(2) 6_665 . ?
O2A Cu1B Cu2B 43.60(19) 6_665 4 ?
O2A Cu1B Cu2B 108.5(2) 3_665 4 ?
O2A Cu1B O2A 133.8(3) 6_665 3_665 ?
O2A Cu1B O2B 110.24(15) 3_665 . ?
O2A Cu1B O2B 110.24(15) 6_665 . ?
O2B Cu1B Cu2A 41.7(2) . . ?
O2B Cu1B Cu2B 98.9(2) . . ?
O2B Cu1B Cu2B 98.9(2) . 4 ?
O3B Cu1B Cu2A 38.19(17) . . ?
O3B Cu1B Cu2B 39.65(9) . 4 ?
O3B Cu1B Cu2B 39.65(9) . . ?
O3B Cu1B O1B 176.1(3) . 1_554 ?
O3B Cu1B O2A 83.0(2) . 3_665 ?
O3B Cu1B O2A 83.0(2) . 6_665 ?
O3B Cu1B O2B 79.9(3) . . ?
Cu1A Cu2A Cu1B 176.56(8) . . ?
O2B Cu2A Cu1A 136.4(2) . . ?
O2B Cu2A Cu1B 47.1(2) . . ?
O2B Cu2A O2C 179.9(5) . . ?
O2C Cu2A Cu1A 43.7(2) . . ?
O2C Cu2A Cu1B 132.9(2) . . ?
O3A Cu2A Cu1A 40.4(2) . . ?
O3A Cu2A Cu1B 143.1(3) . . ?
O3A Cu2A O2B 96.0(3) . . ?
O3A Cu2A O2C 84.0(3) . . ?
O3A Cu2A O3B 178.5(5) . . ?
O3B Cu2A Cu1A 138.2(3) . . ?
O3B Cu2A Cu1B 38.4(3) . . ?
O3B Cu2A O2B 85.5(4) . . ?
O3B Cu2A O2C 94.5(4) . . ?
Cu1B Cu2B Cu1A 178.55(7) . 3_665 ?
O2A Cu2B Cu1A 133.8(2) 3_665 3_665 ?
O2A Cu2B Cu1B 44.94(19) 3_665 . ?
O2A Cu2B O2D 179.5(3) 3_665 . ?
O2D Cu2B Cu1A 46.52(18) . 3_665 ?
O2D Cu2B Cu1B 134.75(19) . . ?
O3A Cu2B Cu1A 38.9(2) 3_665 3_665 ?
O3A Cu2B Cu1B 139.8(3) 3_665 . ?
O3A Cu2B O2A 95.1(3) 3_665 3_665 ?
O3A Cu2B O2D 85.1(3) 3_665 . ?
O3A Cu2B O3B 179.5(3) 3_665 . ?
O3B Cu2B Cu1A 141.3(3) . 3_665 ?
O3B Cu2B Cu1B 40.0(3) . . ?
O3B Cu2B O2A 84.7(4) . 3_665 ?
O3B Cu2B O2D 95.0(3) . . ?
O1A V1A O2A 110.4(3) . 4 ?
O1A V1A O2A 110.4(3) . . ?
O1A V1A O2B 108.9(4) . . ?
O2A V1A O2A 111.2(4) 4 . ?
O2B V1A O2A 107.9(3) . . ?
O2B V1A O2A 107.9(3) . 4 ?
O1B V1B O2C 111.1(4) . . ?
O1B V1B O2D 108.5(3) . . ?
O1B V1B O2D 108.5(3) . 4 ?
O2D V1B O2C 110.7(3) 4 . ?
O2D V1B O2C 110.7(3) . . ?
O2D V1B O2D 107.3(4) . 4 ?
V1A O1A Cu1A 179.2(5) . 1_554 ?
V1B O1B Cu1B 179.4(7) . 1_556 ?
Cu2B O2A Cu1B 91.5(3) 2_655 2_655 ?
V1A O2A Cu1B 150.5(4) . 2_655 ?
V1A O2A Cu2B 115.9(4) . 2_655 ?
Cu2A O2B Cu1B 91.3(3) . . ?
V1A O2B Cu1B 152.8(6) . . ?
V1A O2B Cu2A 116.0(5) . . ?
Cu1A O2C Cu2A 91.9(3) . . ?
V1B O2C Cu1A 152.6(5) . . ?
V1B O2C Cu2A 115.5(4) . . ?
Cu2B O2D Cu1A 90.7(2) . 3_665 ?
V1B O2D Cu1A 151.6(4) . 3_665 ?
V1B O2D Cu2B 115.6(4) . . ?
Cu2A O3A Cu1A 99.7(3) . . ?
Cu2B O3A Cu1A 102.7(3) 5_565 . ?
Cu2B O3A Cu1A 102.7(3) 2_655 . ?
Cu2B O3A Cu2A 118.2(2) 2_655 . ?
Cu2B O3A Cu2A 118.2(2) 5_565 . ?
Cu2B O3A Cu2B 111.6(3) 2_655 5_565 ?
Cu2A O3B Cu1B 103.4(4) . . ?
Cu2B O3B Cu1B 100.3(3) 4 . ?
Cu2B O3B Cu1B 100.3(3) . . ?
Cu2B O3B Cu2A 113.6(2) . . ?
Cu2B O3B Cu2A 113.6(2) 4 . ?
Cu2B O3B Cu2B 121.6(4) 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 -110.2(4) . . . 2_655 ?
Cu1A Cu2A O3A Cu2B 110.2(4) . . . 5_565 ?
Cu1A Cu2A O3B Cu1B 180.000(1) . . . . ?
Cu1A Cu2A O3B Cu2B -72.3(5) . . . 4 ?
Cu1A Cu2A O3B Cu2B 72.3(5) . . . . ?
Cu1A Cu2B O3B Cu1B 179.19(8) 3_665 . . . ?
Cu1A Cu2B O3B Cu2A -71.1(5) 3_665 . . . ?
Cu1A Cu2B O3B Cu2B 70.2(6) 3_665 . . 4 ?
Cu1B Cu2A O3A Cu1A 180.000(0) . . . . ?
Cu1B Cu2A O3A Cu2B -69.8(4) . . . 5_565 ?
Cu1B Cu2A O3A Cu2B 69.8(4) . . . 2_655 ?
Cu1B Cu2A O3B Cu2B -107.7(5) . . . . ?
Cu1B Cu2A O3B Cu2B 107.7(5) . . . 4 ?
Cu1B Cu2B O3B Cu2A 109.7(5) . . . . ?
Cu1B Cu2B O3B Cu2B -109.0(6) . . . 4 ?
O1A V1A O2A Cu1B -20.5(7) . . . 2_655 ?
O1A V1A O2A Cu2B -176.9(3) . . . 2_655 ?
O1A V1A O2B Cu1B 0.000(1) . . . . ?
O1A V1A O2B Cu2A 180.000(0) . . . . ?
O1B V1B O2C Cu1A 0.000(1) . . . . ?
O1B V1B O2C Cu2A 180.000(0) . . . . ?
O1B V1B O2D Cu1A 20.7(7) . . . 3_665 ?
O1B V1B O2D Cu2B 177.3(4) . . . . ?
O2A Cu2B O3B Cu1B -5.5(2) 3_665 . . . ?
O2A Cu2B O3B Cu2A 104.1(5) 3_665 . . . ?
O2A Cu2B O3B Cu2B -114.5(5) 3_665 . . 4 ?
O2A V1A O2A Cu1B 102.4(7) 4 . . 2_655 ?
O2A V1A O2A Cu2B -54.0(5) 4 . . 2_655 ?
O2A V1A O2B Cu1B 119.8(3) . . . . ?
O2A V1A O2B Cu1B -119.8(3) 4 . . . ?
O2A V1A O2B Cu2A 60.2(3) 4 . . . ?
O2A V1A O2B Cu2A -60.2(3) . . . . ?
O2B Cu2A O3A Cu1A 180.0 . . . . ?
O2B Cu2A O3A Cu2B 69.8(4) . . . 2_655 ?
O2B Cu2A O3A Cu2B -69.8(4) . . . 5_565 ?
O2B Cu2A O3B Cu1B 0.000(0) . . . . ?
O2B Cu2A O3B Cu2B -107.7(5) . . . . ?
O2B Cu2A O3B Cu2B 107.7(5) . . . 4 ?
O2B V1A O2A Cu1B -139.4(5) . . . 2_655 ?
O2B V1A O2A Cu2B 64.2(4) . . . 2_655 ?
O2C Cu2A O3A Cu1A 0.000(0) . . . . ?
O2C Cu2A O3A Cu2B -110.2(4) . . . 2_655 ?
O2C Cu2A O3A Cu2B 110.2(4) . . . 5_565 ?
O2C Cu2A O3B Cu1B 180.000(0) . . . . ?
O2C Cu2A O3B Cu2B 72.3(5) . . . . ?
O2C Cu2A O3B Cu2B -72.3(5) . . . 4 ?
O2C V1B O2D Cu1A -101.4(8) . . . 3_665 ?
O2C V1B O2D Cu2B 55.1(4) . . . . ?
O2D Cu2B O3B Cu1B 174.1(2) . . . . ?
O2D Cu2B O3B Cu2A -76.3(5) . . . . ?
O2D Cu2B O3B Cu2B 65.1(6) . . . 4 ?
O2D V1B O2C Cu1A -120.6(3) 4 . . . ?
O2D V1B O2C Cu1A 120.6(3) . . . . ?
O2D V1B O2C Cu2A -59.4(3) . . . . ?
O2D V1B O2C Cu2A 59.4(3) 4 . . . ?
O2D V1B O2D Cu1A 137.7(4) 4 . . 3_665 ?
O2D V1B O2D Cu2B -65.8(4) 4 . . . ?

_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 1.794
_oxdiff_exptl_absorpt_empirical_full_min 0.590
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.52(5)
2 0.48(5)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_vki_220_00
_database_code_depnum_ccdc_archive 'CCDC 2450791'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-05-13 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_audit_creation_date             2025-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '6(I0.167), Cu5 K0.146 O10 V2, 0.854(K)'
_chemical_formula_sum            'Cu5 I K O10 V2'
_chemical_formula_weight         745.58
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'K3 I3 Cu15 V6 O30'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           157
_space_group_name_H-M_alt        'P 3 1 m'
_space_group_name_Hall           'P 3 -2'
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'

_cell_length_a                   11.08820(10)
_cell_length_b                   11.08820(10)
_cell_length_c                   8.39520(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     893.889(19)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    19998
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      41.8060
_cell_measurement_theta_min      2.4020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.225
_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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.155
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1029
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
-10 -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

_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.082
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
8.4081 6.8545 2.4650 0.5666 -0.8223 0.0533
9.5232 5.7999 -1.6868 0.5200 -0.7529 0.4033
2.3755 -3.4259 -11.5346 -0.1724 0.2548 0.9515
-7.6392 -7.0323 -4.0750 -0.5647 0.8202 0.0921
-2.5030 3.3409 11.5405 0.1650 -0.2441 -0.9556
-9.5006 -5.8610 1.5120 -0.5234 0.7579 -0.3893
-13.1722 13.8731 0.0967 -0.8003 -0.5521 -0.2338
-9.2810 12.2549 -6.8129 -0.7558 -0.5193 0.3988
1.3845 2.6552 -11.4227 -0.2342 -0.1580 0.9593
13.3215 -13.5505 -1.4288 0.7723 0.5332 0.3454
-0.8019 -3.2557 11.3822 0.2686 0.1818 -0.9460
2.0579 -0.0261 11.7013 0.4462 -0.1600 -0.8805
14.7016 -2.8568 0.8470 0.9084 -0.3198 0.2694
-2.6976 0.1545 -11.6126 -0.4822 0.1727 0.8589
-14.7099 2.8612 -0.7620 -0.9065 0.3191 -0.2763
-5.4467 9.5856 9.3316 -0.0782 -0.5818 -0.8095
-2.4055 14.5298 1.0090 -0.1294 -0.9907 -0.0413
0.5919 11.9911 -4.9535 -0.1117 -0.8655 0.4882
5.4379 -9.6619 -9.2888 0.0789 0.5874 0.8054
1.9077 -14.3909 0.0667 0.1291 0.9901 -0.0553
-2.6264 -8.0393 8.3270 0.0790 0.6218 -0.7792
-8.9127 15.4500 1.4680 -0.5082 -0.8302 -0.2291
-7.0877 15.1875 -2.7709 -0.5153 -0.8437 0.1502
8.4730 -15.6118 -0.1413 0.5185 0.8477 0.1120
9.4161 -13.0150 -6.0409 0.4102 0.6678 0.6211

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0249
_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            49457
_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         41.951
_diffrn_reflns_theta_min         2.121
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      220(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      0.0600280000
_diffrn_orient_matrix_UB_12      -0.0008856000
_diffrn_orient_matrix_UB_13      0.0275707000
_diffrn_orient_matrix_UB_21      -0.0356081000
_diffrn_orient_matrix_UB_22      -0.0735548000
_diffrn_orient_matrix_UB_23      -0.0075771000
_diffrn_orient_matrix_UB_31      0.0242013000
_diffrn_orient_matrix_UB_32      0.0066824000
_diffrn_orient_matrix_UB_33      -0.0794917000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                3996
_reflns_number_total             4366
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         1.160
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_coef       0.0064(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   1.065
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         4366
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.065
_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)+(0.0367P)²+0.1828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0688
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.51(2)
 0.49(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)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.4290(8) 0.0179(5) Uani 0.81(5) 6 d S T P . .
I1B I 1.0000 1.0000 0.475(8) 0.028(5) Uani 0.19(5) 6 d S T P . .
I1C I 0.3333 0.6667 0.5438(8) 0.0202(7) Uani 0.57(6) 3 d S T P . .
I1D I 0.3333 0.6667 0.506(4) 0.032(2) Uani 0.43(6) 3 d S T P . .
Cu1A Cu 0.35169(6) 0.35169(6) 0.76794(13) 0.01635(15) Uani 1 2 d S T P . .
Cu1B Cu 0.69175(7) 0.69175(7) 0.22487(13) 0.01282(11) Uani 1 2 d S T P . .
Cu2A Cu 0.51140(5) 0.51140(5) 0.49406(12) 0.00921(10) Uani 1 2 d S T P . .
Cu2B Cu 0.83841(5) 0.66572(5) 0.49782(12) 0.00967(7) Uani 1 1 d . . . . .
V1A V 0.34414(7) 0.34414(7) 0.18929(16) 0.00743(13) Uani 1 2 d S T P . .
V1B V 0.67946(7) 0.67946(7) 0.80348(15) 0.00711(12) Uani 1 2 d S T P . .
K1A K 1.0000 1.0000 0.8351(5) 0.0357(9) Uani 0.846(10) 6 d S T P . .
K1B K 1.0000 1.0000 0.0358(18) 0.020(3) Uani 0.154(10) 6 d S T P . .
K1C K 0.312(2) 0.6442(11) 0.1267(10) 0.063(3) Uani 0.260(5) 1 d . . P . .
K1D K 0.309(9) 0.673(12) 0.002(3) 0.040(6) Uani 0.073(5) 1 d . . P . .
O1A O 0.3485(4) 0.3485(4) -0.0098(7) 0.0175(8) Uani 1 2 d S T P . .
O1B O 0.6850(4) 0.6850(4) 1.0006(6) 0.0172(8) Uani 1 2 d S T P . .
O2A O 0.3501(3) 0.1991(3) 0.2590(4) 0.0140(5) Uani 1 1 d . . . . .
O2B O 0.4903(4) 0.4903(4) 0.2580(5) 0.0160(7) Uani 1 2 d S T P . .
O2C O 0.5315(3) 0.5315(3) 0.7338(5) 0.0134(6) Uani 1 2 d S T P . .
O2D O 0.8292(3) 0.6843(3) 0.7338(4) 0.0129(5) Uani 1 1 d . . . . .
O3A O 0.3451(3) 0.3451(3) 0.5404(6) 0.0082(6) Uani 1 2 d S T P . .
O3B O 0.6787(3) 0.6787(3) 0.4516(6) 0.0070(6) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.9023(10) . ?
Cu1A Cu2B 2.9557(10) 5_565 ?
Cu1A Cu2B 2.9557(10) 2_655 ?
Cu1A O1A 1.866(6) 1_556 ?
Cu1A O2C 2.014(4) . ?
Cu1A O2D 2.140(3) 5_565 ?
Cu1A O2D 2.140(3) 2_655 ?
Cu1A O3A 1.911(5) . ?
Cu1B Cu2A 3.0177(10) . ?
Cu1B Cu2B 2.9066(10) . ?
Cu1B Cu2B 2.9065(10) 4 ?
Cu1B O1B 1.884(5) 1_554 ?
Cu1B O2A 2.036(3) 6_665 ?
Cu1B O2A 2.036(3) 3_665 ?
Cu1B O2B 2.251(4) . ?
Cu1B O3B 1.909(5) . ?
Cu2A O2B 1.995(4) . ?
Cu2A O2C 2.025(4) . ?
Cu2A O3A 1.884(3) . ?
Cu2A O3B 1.890(4) . ?
Cu2B Cu1A 2.9557(10) 3_665 ?
Cu2B O2A 2.021(3) 3_665 ?
Cu2B O2D 2.000(3) . ?
Cu2B O3A 1.889(2) 3_665 ?
Cu2B O3B 1.8873(19) . ?
V1A O1A 1.672(6) . ?
V1A O2A 1.744(3) 4 ?
V1A O2A 1.744(3) . ?
V1A O2B 1.721(4) . ?
V1B O1B 1.656(5) . ?
V1B O2C 1.742(4) . ?
V1B O2D 1.736(3) 4 ?
V1B O2D 1.736(3) . ?
O1A Cu1A 1.866(6) 1_554 ?
O1B Cu1B 1.884(5) 1_556 ?
O2A Cu1B 2.036(3) 2_655 ?
O2A Cu2B 2.021(3) 2_655 ?
O2D Cu1A 2.140(3) 3_665 ?
O3A Cu2B 1.889(2) 2_655 ?
O3A Cu2B 1.889(2) 5_565 ?
O3B Cu2B 1.8873(19) 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
Cu2A Cu1A Cu2B 67.48(3) . 5_565 ?
Cu2A Cu1A Cu2B 67.48(3) . 2_655 ?
Cu2B Cu1A Cu2B 63.33(3) 2_655 5_565 ?
O1A Cu1A Cu2A 143.48(13) 1_556 . ?
O1A Cu1A Cu2B 139.48(8) 1_556 5_565 ?
O1A Cu1A Cu2B 139.48(8) 1_556 2_655 ?
O1A Cu1A O2C 99.25(17) 1_556 . ?
O1A Cu1A O2D 97.01(13) 1_556 2_655 ?
O1A Cu1A O2D 97.01(13) 1_556 5_565 ?
O1A Cu1A O3A 176.74(16) 1_556 . ?
O2C Cu1A Cu2A 44.23(12) . . ?
O2C Cu1A Cu2B 104.81(10) . 5_565 ?
O2C Cu1A Cu2B 104.81(10) . 2_655 ?
O2C Cu1A O2D 127.10(10) . 5_565 ?
O2C Cu1A O2D 127.10(10) . 2_655 ?
O2D Cu1A Cu2A 106.11(10) 5_565 . ?
O2D Cu1A Cu2A 106.11(10) 2_655 . ?
O2D Cu1A Cu2B 42.57(9) 5_565 5_565 ?
O2D Cu1A Cu2B 93.89(9) 5_565 2_655 ?
O2D Cu1A Cu2B 93.89(9) 2_655 5_565 ?
O2D Cu1A Cu2B 42.57(9) 2_655 2_655 ?
O2D Cu1A O2D 100.02(16) 5_565 2_655 ?
O3A Cu1A Cu2A 39.78(10) . . ?
O3A Cu1A Cu2B 38.67(6) . 5_565 ?
O3A Cu1A Cu2B 38.67(6) . 2_655 ?
O3A Cu1A O2C 84.01(16) . . ?
O3A Cu1A O2D 80.93(11) . 5_565 ?
O3A Cu1A O2D 80.93(11) . 2_655 ?
Cu2B Cu1B Cu2A 64.03(2) . . ?
Cu2B Cu1B Cu2A 64.03(2) 4 . ?
Cu2B Cu1B Cu2B 69.58(3) 4 . ?
O1B Cu1B Cu2A 136.21(16) 1_554 . ?
O1B Cu1B Cu2B 142.84(5) 1_554 . ?
O1B Cu1B Cu2B 142.84(5) 1_554 4 ?
O1B Cu1B O2A 98.80(10) 1_554 3_665 ?
O1B Cu1B O2A 98.80(10) 1_554 6_665 ?
O1B Cu1B O2B 94.8(2) 1_554 . ?
O1B Cu1B O3B 173.38(18) 1_554 . ?
O2A Cu1B Cu2A 95.90(9) 6_665 . ?
O2A Cu1B Cu2A 95.90(9) 3_665 . ?
O2A Cu1B Cu2B 110.65(10) 3_665 4 ?
O2A Cu1B Cu2B 44.05(9) 6_665 4 ?
O2A Cu1B Cu2B 110.65(10) 6_665 . ?
O2A Cu1B Cu2B 44.05(9) 3_665 . ?
O2A Cu1B O2A 139.75(18) 6_665 3_665 ?
O2A Cu1B O2B 107.11(9) 6_665 . ?
O2A Cu1B O2B 107.11(9) 3_665 . ?
O2B Cu1B Cu2A 41.39(11) . . ?
O2B Cu1B Cu2B 97.51(10) . 4 ?
O2B Cu1B Cu2B 97.51(10) . . ?
O3B Cu1B Cu2A 37.17(11) . . ?
O3B Cu1B Cu2B 39.76(5) . . ?
O3B Cu1B Cu2B 39.76(5) . 4 ?
O3B Cu1B O2A 83.32(10) . 3_665 ?
O3B Cu1B O2A 83.32(10) . 6_665 ?
O3B Cu1B O2B 78.56(15) . . ?
Cu1A Cu2A Cu1B 176.10(4) . . ?
O2B Cu2A Cu1A 135.67(12) . . ?
O2B Cu2A Cu1B 48.23(12) . . ?
O2B Cu2A O2C 179.6(2) . . ?
O2C Cu2A Cu1A 43.92(11) . . ?
O2C Cu2A Cu1B 132.18(12) . . ?
O3A Cu2A Cu1A 40.48(15) . . ?
O3A Cu2A Cu1B 143.43(16) . . ?
O3A Cu2A O2B 95.20(18) . . ?
O3A Cu2A O2C 84.4(2) . . ?
O3A Cu2A O3B 179.0(3) . . ?
O3B Cu2A Cu1A 138.49(15) . . ?
O3B Cu2A Cu1B 37.61(14) . . ?
O3B Cu2A O2B 85.8(2) . . ?
O3B Cu2A O2C 94.57(17) . . ?
Cu1B Cu2B Cu1A 177.32(3) . 3_665 ?
O2A Cu2B Cu1A 133.80(9) 3_665 3_665 ?
O2A Cu2B Cu1B 44.45(9) 3_665 . ?
O2D Cu2B Cu1A 46.39(9) . 3_665 ?
O2D Cu2B Cu1B 135.33(9) . . ?
O2D Cu2B O2A 179.21(15) . 3_665 ?
O3A Cu2B Cu1A 39.22(14) 3_665 3_665 ?
O3A Cu2B Cu1B 138.69(15) 3_665 . ?
O3A Cu2B O2A 94.84(16) 3_665 3_665 ?
O3A Cu2B O2D 85.27(19) 3_665 . ?
O3B Cu2B Cu1A 141.76(15) . 3_665 ?
O3B Cu2B Cu1B 40.30(14) . . ?
O3B Cu2B O2A 84.25(18) . 3_665 ?
O3B Cu2B O2D 95.63(15) . . ?
O3B Cu2B O3A 178.8(2) . 3_665 ?
O1A V1A O2A 110.37(13) . 4 ?
O1A V1A O2A 110.37(13) . . ?
O1A V1A O2B 107.9(2) . . ?
O2A V1A O2A 112.6(2) . 4 ?
O2B V1A O2A 107.70(15) . 4 ?
O2B V1A O2A 107.70(15) . . ?
O1B V1B O2C 111.7(2) . . ?
O1B V1B O2D 108.57(16) . . ?
O1B V1B O2D 108.57(16) . 4 ?
O2D V1B O2C 110.60(15) 4 . ?
O2D V1B O2C 110.60(15) . . ?
O2D V1B O2D 106.6(2) . 4 ?
V1A O1A Cu1A 179.4(3) . 1_554 ?
V1B O1B Cu1B 179.8(5) . 1_556 ?
Cu2B O2A Cu1B 91.50(13) 2_655 2_655 ?
V1A O2A Cu1B 149.3(2) . 2_655 ?
V1A O2A Cu2B 115.19(18) . 2_655 ?
Cu2A O2B Cu1B 90.38(16) . . ?
V1A O2B Cu1B 153.3(3) . . ?
V1A O2B Cu2A 116.3(2) . . ?
Cu1A O2C Cu2A 91.86(16) . . ?
V1B O2C Cu1A 152.2(3) . . ?
V1B O2C Cu2A 115.9(2) . . ?
Cu2B O2D Cu1A 91.05(13) . 3_665 ?
V1B O2D Cu1A 150.6(2) . 3_665 ?
V1B O2D Cu2B 115.32(18) . . ?
Cu2A O3A Cu1A 99.74(19) . . ?
Cu2A O3A Cu2B 119.16(13) . 2_655 ?
Cu2A O3A Cu2B 119.16(13) . 5_565 ?
Cu2B O3A Cu1A 102.10(16) 2_655 . ?
Cu2B O3A Cu1A 102.10(16) 5_565 . ?
Cu2B O3A Cu2B 110.45(18) 5_565 2_655 ?
Cu2A O3B Cu1B 105.2(2) . . ?
Cu2B O3B Cu1B 99.94(15) . . ?
Cu2B O3B Cu1B 99.94(15) 4 . ?
Cu2B O3B Cu2A 112.60(12) 4 . ?
Cu2B O3B Cu2A 112.59(12) . . ?
Cu2B O3B Cu2B 123.0(2) . 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 109.8(2) . . . 5_565 ?
Cu1A Cu2A O3A Cu2B -109.8(2) . . . 2_655 ?
Cu1A Cu2A O3B Cu1B 180.000(0) . . . . ?
Cu1A Cu2A O3B Cu2B 72.1(2) . . . . ?
Cu1A Cu2A O3B Cu2B -72.1(2) . . . 4 ?
Cu1A Cu2B O3B Cu1B 177.27(5) 3_665 . . . ?
Cu1A Cu2B O3B Cu2A -71.5(3) 3_665 . . . ?
Cu1A Cu2B O3B Cu2B 68.5(3) 3_665 . . 4 ?
Cu1B Cu2A O3A Cu1A 180.000(0) . . . . ?
Cu1B Cu2A O3A Cu2B 70.2(2) . . . 2_655 ?
Cu1B Cu2A O3A Cu2B -70.2(2) . . . 5_565 ?
Cu1B Cu2A O3B Cu2B 107.9(2) . . . 4 ?
Cu1B Cu2A O3B Cu2B -107.9(2) . . . . ?
Cu1B Cu2B O3B Cu2A 111.2(3) . . . . ?
Cu1B Cu2B O3B Cu2B -108.8(3) . . . 4 ?
O1A V1A O2A Cu1B -28.5(4) . . . 2_655 ?
O1A V1A O2A Cu2B -176.57(18) . . . 2_655 ?
O1A V1A O2B Cu1B 0.000(1) . . . . ?
O1A V1A O2B Cu2A 180.000(0) . . . . ?
O1B V1B O2C Cu1A 0.000(1) . . . . ?
O1B V1B O2C Cu2A 180.0 . . . . ?
O1B V1B O2D Cu1A 24.5(4) . . . 3_665 ?
O1B V1B O2D Cu2B 176.07(19) . . . . ?
O2A Cu2B O3B Cu1B -7.89(13) 3_665 . . . ?
O2A Cu2B O3B Cu2A 103.3(2) 3_665 . . . ?
O2A Cu2B O3B Cu2B -116.7(3) 3_665 . . 4 ?
O2A V1A O2A Cu1B 95.3(4) 4 . . 2_655 ?
O2A V1A O2A Cu2B -52.8(3) 4 . . 2_655 ?
O2A V1A O2B Cu1B -119.17(15) 4 . . . ?
O2A V1A O2B Cu1B 119.17(15) . . . . ?
O2A V1A O2B Cu2A -60.83(15) . . . . ?
O2A V1A O2B Cu2A 60.83(15) 4 . . . ?
O2B Cu2A O3A Cu1A 180.0 . . . . ?
O2B Cu2A O3A Cu2B -70.2(2) . . . 5_565 ?
O2B Cu2A O3A Cu2B 70.2(2) . . . 2_655 ?
O2B Cu2A O3B Cu1B 0.0 . . . . ?
O2B Cu2A O3B Cu2B 107.9(2) . . . 4 ?
O2B Cu2A O3B Cu2B -107.9(2) . . . . ?
O2B V1A O2A Cu1B -146.1(3) . . . 2_655 ?
O2B V1A O2A Cu2B 65.8(2) . . . 2_655 ?
O2C Cu2A O3A Cu1A 0.0 . . . . ?
O2C Cu2A O3A Cu2B 109.8(2) . . . 5_565 ?
O2C Cu2A O3A Cu2B -109.8(2) . . . 2_655 ?
O2C Cu2A O3B Cu1B 180.0 . . . . ?
O2C Cu2A O3B Cu2B -72.1(2) . . . 4 ?
O2C Cu2A O3B Cu2B 72.1(2) . . . . ?
O2C V1B O2D Cu1A -98.4(4) . . . 3_665 ?
O2C V1B O2D Cu2B 53.1(2) . . . . ?
O2D Cu2B O3B Cu1B 171.33(14) . . . . ?
O2D Cu2B O3B Cu2A -77.5(2) . . . . ?
O2D Cu2B O3B Cu2B 62.5(3) . . . 4 ?
O2D V1B O2C Cu1A -121.06(15) 4 . . . ?
O2D V1B O2C Cu1A 121.06(15) . . . . ?
O2D V1B O2C Cu2A -58.94(15) . . . . ?
O2D V1B O2C Cu2A 58.94(15) 4 . . . ?
O2D V1B O2D Cu1A 141.3(3) 4 . . 3_665 ?
O2D V1B O2D Cu2B -67.1(2) 4 . . . ?

_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 1.869
_oxdiff_exptl_absorpt_empirical_full_min 0.707
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(2)
2 0.49(2)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_vki_280_00
_database_code_depnum_ccdc_archive 'CCDC 2450794'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-05-13 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_audit_creation_date             2025-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'K3 I3 Cu15 V6 O30'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           157
_space_group_name_H-M_alt        'P 3 1 m'
_space_group_name_Hall           'P 3 -2'
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'

_cell_length_a                   11.0963(2)
_cell_length_b                   11.0963(2)
_cell_length_c                   8.39400(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     895.07(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    18016
_cell_measurement_temperature    280.0(3)
_cell_measurement_theta_max      41.7300
_cell_measurement_theta_min      2.4070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.207
_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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1029
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
-10 -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

_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.082
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
8.4249 6.8537 2.4452 0.5666 -0.8223 0.0533
9.5399 5.7887 -1.7054 0.5200 -0.7529 0.4033
2.3738 -3.4543 -11.5297 -0.1724 0.2548 0.9515
-7.6553 -7.0358 -4.0555 -0.5647 0.8202 0.0921
-2.5016 3.3694 11.5359 0.1650 -0.2441 -0.9556
-9.5173 -5.8502 1.5307 -0.5234 0.7579 -0.3893
-13.1749 13.8888 0.0855 -0.8003 -0.5521 -0.2338
-9.2813 12.2514 -6.8242 -0.7558 -0.5193 0.3988
1.3873 2.6294 -11.4272 -0.2342 -0.1580 0.9593
13.3245 -13.5693 -1.4182 0.7723 0.5332 0.3454
-0.8046 -3.2307 11.3872 0.2686 0.1818 -0.9460
2.0617 -0.0023 11.6981 0.4462 -0.1600 -0.8805
14.7166 -2.8693 0.8380 0.9084 -0.3198 0.2694
-2.7020 0.1315 -11.6090 -0.4822 0.1727 0.8589
-14.7248 2.8739 -0.7529 -0.9065 0.3191 -0.2763
-5.4431 9.6135 9.3194 -0.0782 -0.5818 -0.8095
-2.3946 14.5377 0.9865 -0.1294 -0.9907 -0.0413
0.6033 11.9825 -4.9739 -0.1117 -0.8655 0.4882
5.4343 -9.6897 -9.2765 0.0789 0.5874 0.8054
1.8965 -14.3960 0.0894 0.1291 0.9901 -0.0553
-2.6362 -8.0205 8.3421 0.0790 0.6218 -0.7792
-8.9087 15.4652 1.4500 -0.5082 -0.8302 -0.2291
-7.0822 15.1916 -2.7897 -0.5153 -0.8437 0.1502
8.4685 -15.6237 -0.1228 0.5185 0.8477 0.1120
9.4144 -13.0401 -6.0270 0.4102 0.6678 0.6211

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_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            49524
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.973
_diffrn_reflns_theta_min         2.119
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      280.0(3)
_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 0.991
_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      0.0599815000
_diffrn_orient_matrix_UB_12      -0.0008949000
_diffrn_orient_matrix_UB_13      0.0275691000
_diffrn_orient_matrix_UB_21      -0.0356409000
_diffrn_orient_matrix_UB_22      -0.0735165000
_diffrn_orient_matrix_UB_23      -0.0074122000
_diffrn_orient_matrix_UB_31      0.0241039000
_diffrn_orient_matrix_UB_32      0.0065233000
_diffrn_orient_matrix_UB_33      -0.0795178000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                3840
_reflns_number_total             4372
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         1.520
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_extinction_coef       0.0075(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         4372
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.062
_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)+(0.0364P)²+0.4297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0742
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.51(3)
 0.49(3)
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)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.4325(11) 0.0221(7) Uani 0.73(8) 6 d S T P . .
I1B I 1.0000 1.0000 0.471(8) 0.032(5) Uani 0.27(8) 6 d S T P . .
I1C I 0.3333 0.6667 0.5434(13) 0.0239(8) Uani 0.56(5) 3 d S T P . .
I1D I 0.3333 0.6667 0.500(3) 0.031(2) Uani 0.44(5) 3 d S T P . .
Cu1A Cu 0.35098(7) 0.35098(7) 0.76801(18) 0.01948(19) Uani 1 2 d S T P . .
Cu1B Cu 0.68917(9) 0.68917(9) 0.22480(17) 0.01540(14) Uani 1 2 d S T P . .
Cu2A Cu 0.51034(6) 0.51034(6) 0.49402(15) 0.01114(12) Uani 1 2 d S T P . .
Cu2B Cu 0.83813(7) 0.66595(6) 0.49761(15) 0.01159(8) Uani 1 1 d . . . . .
V1A V 0.34340(8) 0.34340(8) 0.1891(2) 0.00870(16) Uani 1 2 d S T P . .
V1B V 0.67823(8) 0.67823(8) 0.8035(2) 0.00852(16) Uani 1 2 d S T P . .
K1A K 1.0000 1.0000 0.8400(8) 0.0488(14) Uani 0.830(12) 6 d S T P . .
K1B K 1.0000 1.0000 0.034(2) 0.032(4) Uani 0.170(12) 6 d S T P . .
K1C K 0.3048(11) 0.641(2) 0.1201(14) 0.071(4) Uani 0.242(6) 1 d . . P . .
K1D K 0.302(4) 0.661(10) 0.006(3) 0.052(7) Uani 0.091(6) 1 d . . P . .
O1A O 0.3474(5) 0.3474(5) -0.0113(9) 0.0209(11) Uani 1 2 d S T P . .
O1B O 0.6833(6) 0.6833(6) 0.9992(9) 0.0209(11) Uani 1 2 d S T P . .
O2A O 0.3485(4) 0.1983(4) 0.2595(5) 0.0158(6) Uani 1 1 d . . . . .
O2B O 0.4891(5) 0.4891(5) 0.2587(7) 0.0191(10) Uani 1 2 d S T P . .
O2C O 0.5304(5) 0.5304(5) 0.7347(6) 0.0170(9) Uani 1 2 d S T P . .
O2D O 0.8280(4) 0.6829(4) 0.7349(6) 0.0155(6) Uani 1 1 d . . . . .
O3A O 0.3444(3) 0.3444(3) 0.5400(7) 0.0089(8) Uani 1 2 d S T P . .
O3B O 0.6775(4) 0.6775(4) 0.4509(7) 0.0084(8) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.9011(14) . ?
Cu1A Cu2B 2.9581(13) 2_655 ?
Cu1A Cu2B 2.9581(13) 5_565 ?
Cu1A O1A 1.852(7) 1_556 ?
Cu1A O2C 2.010(5) . ?
Cu1A O2D 2.139(4) 2_655 ?
Cu1A O2D 2.139(4) 5_565 ?
Cu1A O3A 1.915(6) . ?
Cu1B Cu2A 3.0074(13) . ?
Cu1B Cu2B 2.9100(14) . ?
Cu1B Cu2B 2.9100(14) 4 ?
Cu1B O1B 1.895(7) 1_554 ?
Cu1B O2A 2.045(4) 6_665 ?
Cu1B O2A 2.045(4) 3_665 ?
Cu1B O2B 2.239(5) . ?
Cu1B O3B 1.902(6) . ?
Cu2A O2B 1.989(6) . ?
Cu2A O2C 2.032(5) . ?
Cu2A O3A 1.881(4) . ?
Cu2A O3B 1.889(4) . ?
Cu2B Cu1A 2.9581(13) 3_665 ?
Cu2B O2A 2.014(4) 3_665 ?
Cu2B O2D 2.009(5) . ?
Cu2B O3A 1.890(2) 3_665 ?
Cu2B O3B 1.891(2) . ?
V1A O1A 1.684(8) . ?
V1A O2A 1.742(4) . ?
V1A O2A 1.742(4) 4 ?
V1A O2B 1.719(5) . ?
V1B O1B 1.644(7) . ?
V1B O2C 1.739(5) . ?
V1B O2D 1.736(4) . ?
V1B O2D 1.736(4) 4 ?
O1A Cu1A 1.853(7) 1_554 ?
O1B Cu1B 1.895(7) 1_556 ?
O2A Cu1B 2.045(4) 2_655 ?
O2A Cu2B 2.014(4) 2_655 ?
O2D Cu1A 2.139(4) 3_665 ?
O3A Cu2B 1.890(2) 2_655 ?
O3A Cu2B 1.890(2) 5_565 ?
O3B Cu2B 1.891(2) 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
Cu2A Cu1A Cu2B 67.39(4) . 2_655 ?
Cu2A Cu1A Cu2B 67.39(4) . 5_565 ?
Cu2B Cu1A Cu2B 63.45(4) 5_565 2_655 ?
O1A Cu1A Cu2A 143.67(17) 1_556 . ?
O1A Cu1A Cu2B 139.40(10) 1_556 2_655 ?
O1A Cu1A Cu2B 139.40(10) 1_556 5_565 ?
O1A Cu1A O2C 99.2(2) 1_556 . ?
O1A Cu1A O2D 96.70(18) 1_556 5_565 ?
O1A Cu1A O2D 96.70(18) 1_556 2_655 ?
O1A Cu1A O3A 176.6(2) 1_556 . ?
O2C Cu1A Cu2A 44.44(15) . . ?
O2C Cu1A Cu2B 104.87(13) . 2_655 ?
O2C Cu1A Cu2B 104.87(13) . 5_565 ?
O2C Cu1A O2D 126.69(12) . 2_655 ?
O2C Cu1A O2D 126.69(12) . 5_565 ?
O2D Cu1A Cu2A 106.01(13) 2_655 . ?
O2D Cu1A Cu2A 106.01(13) 5_565 . ?
O2D Cu1A Cu2B 42.76(12) 2_655 2_655 ?
O2D Cu1A Cu2B 94.48(12) 2_655 5_565 ?
O2D Cu1A Cu2B 94.48(12) 5_565 2_655 ?
O2D Cu1A Cu2B 42.76(12) 5_565 5_565 ?
O2D Cu1A O2D 101.1(2) 2_655 5_565 ?
O3A Cu1A Cu2A 39.74(12) . . ?
O3A Cu1A Cu2B 38.67(7) . 2_655 ?
O3A Cu1A Cu2B 38.67(7) . 5_565 ?
O3A Cu1A O2C 84.2(2) . . ?
O3A Cu1A O2D 81.16(14) . 2_655 ?
O3A Cu1A O2D 81.16(14) . 5_565 ?
Cu2B Cu1B Cu2A 64.33(3) . . ?
Cu2B Cu1B Cu2A 64.33(3) 4 . ?
Cu2B Cu1B Cu2B 69.30(4) 4 . ?
O1B Cu1B Cu2A 136.7(2) 1_554 . ?
O1B Cu1B Cu2B 142.63(7) 1_554 . ?
O1B Cu1B Cu2B 142.63(7) 1_554 4 ?
O1B Cu1B O2A 98.86(14) 1_554 3_665 ?
O1B Cu1B O2A 98.86(13) 1_554 6_665 ?
O1B Cu1B O2B 95.3(3) 1_554 . ?
O1B Cu1B O3B 174.1(2) 1_554 . ?
O2A Cu1B Cu2A 96.49(12) 6_665 . ?
O2A Cu1B Cu2A 96.49(12) 3_665 . ?
O2A Cu1B Cu2B 109.73(13) 3_665 4 ?
O2A Cu1B Cu2B 43.78(12) 6_665 4 ?
O2A Cu1B Cu2B 109.73(13) 6_665 . ?
O2A Cu1B Cu2B 43.78(12) 3_665 . ?
O2A Cu1B O2A 137.4(2) 6_665 3_665 ?
O2A Cu1B O2B 108.23(11) 6_665 . ?
O2A Cu1B O2B 108.23(11) 3_665 . ?
O2B Cu1B Cu2A 41.40(15) . . ?
O2B Cu1B Cu2B 97.91(12) . 4 ?
O2B Cu1B Cu2B 97.91(12) . . ?
O3B Cu1B Cu2A 37.37(13) . . ?
O3B Cu1B Cu2B 39.76(6) . . ?
O3B Cu1B Cu2B 39.76(6) . 4 ?
O3B Cu1B O2A 83.14(13) . 3_665 ?
O3B Cu1B O2A 83.14(13) . 6_665 ?
O3B Cu1B O2B 78.77(19) . . ?
Cu1A Cu2A Cu1B 176.27(5) . . ?
O2B Cu2A Cu1A 135.63(16) . . ?
O2B Cu2A Cu1B 48.10(16) . . ?
O2B Cu2A O2C 179.5(3) . . ?
O2C Cu2A Cu1A 43.84(15) . . ?
O2C Cu2A Cu1B 132.43(16) . . ?
O3A Cu2A Cu1A 40.61(17) . . ?
O3A Cu2A Cu1B 143.12(19) . . ?
O3A Cu2A O2B 95.0(2) . . ?
O3A Cu2A O2C 84.4(3) . . ?
O3A Cu2A O3B 179.2(4) . . ?
O3B Cu2A Cu1A 138.6(2) . . ?
O3B Cu2A Cu1B 37.67(19) . . ?
O3B Cu2A O2B 85.8(3) . . ?
O3B Cu2A O2C 94.8(2) . . ?
Cu1B Cu2B Cu1A 177.73(4) . 3_665 ?
O2A Cu2B Cu1A 133.71(13) 3_665 3_665 ?
O2A Cu2B Cu1B 44.62(12) 3_665 . ?
O2D Cu2B Cu1A 46.31(12) . 3_665 ?
O2D Cu2B Cu1B 135.33(12) . . ?
O2D Cu2B O2A 179.3(2) . 3_665 ?
O3A Cu2B Cu1A 39.29(17) 3_665 3_665 ?
O3A Cu2B Cu1B 138.82(19) 3_665 . ?
O3A Cu2B O2A 94.6(2) 3_665 3_665 ?
O3A Cu2B O2D 85.3(2) 3_665 . ?
O3A Cu2B O3B 178.8(3) 3_665 . ?
O3B Cu2B Cu1A 141.8(2) . 3_665 ?
O3B Cu2B Cu1B 40.05(18) . . ?
O3B Cu2B O2A 84.3(2) . 3_665 ?
O3B Cu2B O2D 95.8(2) . . ?
O1A V1A O2A 110.53(17) . . ?
O1A V1A O2A 110.53(17) . 4 ?
O1A V1A O2B 108.4(3) . . ?
O2A V1A O2A 111.9(3) 4 . ?
O2B V1A O2A 107.7(2) . . ?
O2B V1A O2A 107.7(2) . 4 ?
O1B V1B O2C 111.4(3) . . ?
O1B V1B O2D 108.4(2) . 4 ?
O1B V1B O2D 108.4(2) . . ?
O2D V1B O2C 110.8(2) . . ?
O2D V1B O2C 110.8(2) 4 . ?
O2D V1B O2D 107.0(3) 4 . ?
V1A O1A Cu1A 179.7(5) . 1_554 ?
V1B O1B Cu1B 180.0(8) . 1_556 ?
Cu2B O2A Cu1B 91.60(17) 2_655 2_655 ?
V1A O2A Cu1B 149.6(3) . 2_655 ?
V1A O2A Cu2B 115.6(2) . 2_655 ?
Cu2A O2B Cu1B 90.5(2) . . ?
V1A O2B Cu1B 152.8(3) . . ?
V1A O2B Cu2A 116.7(3) . . ?
Cu1A O2C Cu2A 91.7(2) . . ?
V1B O2C Cu1A 152.6(3) . . ?
V1B O2C Cu2A 115.7(3) . . ?
Cu2B O2D Cu1A 90.93(17) . 3_665 ?
V1B O2D Cu1A 151.3(3) . 3_665 ?
V1B O2D Cu2B 115.1(2) . . ?
Cu2A O3A Cu1A 99.7(2) . . ?
Cu2A O3A Cu2B 119.07(15) . 2_655 ?
Cu2A O3A Cu2B 119.07(15) . 5_565 ?
Cu2B O3A Cu1A 102.0(2) 5_565 . ?
Cu2B O3A Cu1A 102.0(2) 2_655 . ?
Cu2B O3A Cu2B 110.8(2) 5_565 2_655 ?
Cu2A O3B Cu1B 105.0(3) . . ?
Cu2A O3B Cu2B 112.95(15) . . ?
Cu2A O3B Cu2B 112.95(15) . 4 ?
Cu2B O3B Cu1B 100.19(19) . . ?
Cu2B O3B Cu1B 100.19(19) 4 . ?
Cu2B O3B Cu2B 122.1(2) 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 109.7(3) . . . 5_565 ?
Cu1A Cu2A O3A Cu2B -109.7(3) . . . 2_655 ?
Cu1A Cu2A O3B Cu1B 180.000(0) . . . . ?
Cu1A Cu2A O3B Cu2B 71.8(3) . . . . ?
Cu1A Cu2A O3B Cu2B -71.8(3) . . . 4 ?
Cu1A Cu2B O3B Cu1B 177.99(6) 3_665 . . . ?
Cu1A Cu2B O3B Cu2A -70.9(3) 3_665 . . . ?
Cu1A Cu2B O3B Cu2B 69.0(4) 3_665 . . 4 ?
Cu1B Cu2A O3A Cu1A 180.0 . . . . ?
Cu1B Cu2A O3A Cu2B 70.3(3) . . . 2_655 ?
Cu1B Cu2A O3A Cu2B -70.3(3) . . . 5_565 ?
Cu1B Cu2A O3B Cu2B -108.2(3) . . . . ?
Cu1B Cu2A O3B Cu2B 108.2(3) . . . 4 ?
Cu1B Cu2B O3B Cu2A 111.2(3) . . . . ?
Cu1B Cu2B O3B Cu2B -108.9(4) . . . 4 ?
O1A V1A O2A Cu1B -25.4(5) . . . 2_655 ?
O1A V1A O2A Cu2B -176.8(2) . . . 2_655 ?
O1A V1A O2B Cu1B 0.000(1) . . . . ?
O1A V1A O2B Cu2A 180.0 . . . . ?
O1B V1B O2C Cu1A 0.000(1) . . . . ?
O1B V1B O2C Cu2A 180.000(0) . . . . ?
O1B V1B O2D Cu1A 23.6(5) . . . 3_665 ?
O1B V1B O2D Cu2B 176.4(3) . . . . ?
O2A Cu2B O3B Cu1B -7.16(16) 3_665 . . . ?
O2A Cu2B O3B Cu2A 104.0(3) 3_665 . . . ?
O2A Cu2B O3B Cu2B -116.1(3) 3_665 . . 4 ?
O2A V1A O2A Cu1B 98.2(5) 4 . . 2_655 ?
O2A V1A O2A Cu2B -53.2(3) 4 . . 2_655 ?
O2A V1A O2B Cu1B 119.6(2) . . . . ?
O2A V1A O2B Cu1B -119.6(2) 4 . . . ?
O2A V1A O2B Cu2A -60.4(2) . . . . ?
O2A V1A O2B Cu2A 60.4(2) 4 . . . ?
O2B Cu2A O3A Cu1A 180.0 . . . . ?
O2B Cu2A O3A Cu2B -70.3(3) . . . 5_565 ?
O2B Cu2A O3A Cu2B 70.3(3) . . . 2_655 ?
O2B Cu2A O3B Cu1B 0.000(0) . . . . ?
O2B Cu2A O3B Cu2B 108.2(3) . . . 4 ?
O2B Cu2A O3B Cu2B -108.2(3) . . . . ?
O2B V1A O2A Cu1B -143.6(4) . . . 2_655 ?
O2B V1A O2A Cu2B 64.9(3) . . . 2_655 ?
O2C Cu2A O3A Cu1A 0.000(0) . . . . ?
O2C Cu2A O3A Cu2B 109.7(3) . . . 5_565 ?
O2C Cu2A O3A Cu2B -109.7(3) . . . 2_655 ?
O2C Cu2A O3B Cu1B 180.0 . . . . ?
O2C Cu2A O3B Cu2B 71.8(3) . . . . ?
O2C Cu2A O3B Cu2B -71.8(3) . . . 4 ?
O2C V1B O2D Cu1A -98.9(6) . . . 3_665 ?
O2C V1B O2D Cu2B 54.0(3) . . . . ?
O2D Cu2B O3B Cu1B 172.13(17) . . . . ?
O2D Cu2B O3B Cu2A -76.7(3) . . . . ?
O2D Cu2B O3B Cu2B 63.2(4) . . . 4 ?
O2D V1B O2C Cu1A 120.7(2) . . . . ?
O2D V1B O2C Cu1A -120.7(2) 4 . . . ?
O2D V1B O2C Cu2A 59.3(2) 4 . . . ?
O2D V1B O2C Cu2A -59.3(2) . . . . ?
O2D V1B O2D Cu1A 140.2(3) 4 . . 3_665 ?
O2D V1B O2D Cu2B -66.9(3) 4 . . . ?

_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 1.798
_oxdiff_exptl_absorpt_empirical_full_min 0.681
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(3)
2 0.49(3)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_vcsbr_160_00
_database_code_depnum_ccdc_archive 'CCDC 2450897'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-05-13 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_audit_creation_date             2025-02-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br Cs1 Cu5 O10 V2'
_chemical_formula_sum            'Br Cs Cu5 O10 V2'
_chemical_formula_weight         792.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs1 Br1 Cu5 V2 O10'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'
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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'

_cell_length_a                   6.38690(10)
_cell_length_b                   6.38690(10)
_cell_length_c                   8.3862(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     296.262(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    11393
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      41.7730
_cell_measurement_theta_min      2.4500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.744
_exptl_absorpt_correction_T_max  0.399
_exptl_absorpt_correction_T_min  0.061
_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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             361
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.0766
9 -6 0 0.1096
0 8 0 0.0876
2 -9 0 0.0718
-7 -2 0 0.1062
-8 8 0 0.0688
0 0 -12 0.0513
0 0 12 0.0513
7 -6 6 0.0867
1 6 6 0.0835
3 -6 8 0.0675
-2 -4 10 0.0819

_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.103
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
1.0000 -0.9961 0.0041 0.0088 -0.0101 0.1273
8.7227 -6.2940 0.2435 -0.0911 0.1375 0.9863
-0.1602 7.8758 -0.1160 -0.4873 0.7653 -0.4205
2.2018 -8.6612 0.1631 0.4227 -0.6651 0.6156
-6.8856 -1.5805 -0.0981 0.4846 -0.7566 -0.4390
-7.8238 7.7708 -0.2490 -0.0522 0.0869 -0.9948
0.2183 -0.2012 -11.8194 0.8428 0.5382 0.0091
-0.2183 0.2012 11.8194 -0.8428 -0.5382 -0.0091
7.1007 -6.2847 5.9796 -0.4116 -0.2657 0.8718
0.5185 6.4679 5.9369 -0.8654 0.4107 -0.2870
2.5796 -6.4696 8.1670 -0.3084 -0.7813 0.5427
-1.5999 -3.5745 9.5603 -0.3646 -0.9279 0.0786

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16362
_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         41.769
_diffrn_reflns_theta_min         2.429
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(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     17.00  85.00   0.50    1.00    --   34.02-133.00  -1.00  136
  2  ω    -63.00  39.00   0.50    1.00    --  -34.18  91.00 179.00  204
  3  ω    -23.00  67.00   0.50    1.00    --   34.02 -99.00-180.00  180
  4  ω     11.00  36.00   0.50    1.00    --   34.02  77.00 120.00   50
  5  ω     11.00 107.00   0.50    1.00    --   34.02  77.00-120.00  192
  6  ω    -17.00   8.00   0.50    1.00    --  -34.18   8.00-142.00   50
  7  ω     44.00  70.00   0.50    1.00    --   34.02 178.00 150.00   52
  8  ω     26.00  65.00   0.50    1.00    --   34.02  38.00  30.00   78
  9  ω     33.00 102.00   0.50    1.00    --   34.02  77.00 -90.00  138
 10  ω     42.00 107.00   0.50    1.00    --   34.02 178.00 120.00  130
 11  ω     13.00  67.00   0.50    1.00    --   34.02  73.00   6.00  108
 12  ω   -106.00 -19.00   0.50    1.00    --  -34.18 -57.00 120.00  174
 13  ω    -82.00 -56.00   0.50    1.00    --  -34.18 137.00-116.00   52
 14  ω     72.00 102.00   0.50    1.00    --   34.02  57.00 120.00   60
 15  ω      3.00  28.00   0.50    1.00    --   34.02  96.00-159.11   50
 16  ω     14.00  40.00   0.50    1.00    --   34.02  77.00  60.00   52
 17  ω     71.00 106.00   0.50    1.00    --   34.02  77.00  60.00   70
 18  ω      3.00  28.00   0.50    1.00    --   34.02  95.00 112.17   50
 19  ω    -28.00  -2.00   0.50    1.00    --   34.02 -19.00   0.00   52
 20  ω     22.00  61.00   0.50    1.00    --   34.02  57.00 120.00   78
 21  ω     20.00  89.00   0.50    1.00    --   34.02-137.00-178.00  138
 22  ω    -27.00  41.00   0.50    1.00    --  -34.18  19.00 -90.00  136
;
_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      -0.0546680000
_diffrn_orient_matrix_UB_12      -0.0640379000
_diffrn_orient_matrix_UB_13      -0.0712247000
_diffrn_orient_matrix_UB_21      0.0879646000
_diffrn_orient_matrix_UB_22      0.0982921000
_diffrn_orient_matrix_UB_23      -0.0455815000
_diffrn_orient_matrix_UB_31      0.0756348000
_diffrn_orient_matrix_UB_32      -0.0518251000
_diffrn_orient_matrix_UB_33      0.0015053000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                769
_reflns_number_total             811
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         1.862
_refine_diff_density_min         -2.102
_refine_diff_density_rms         0.214
_refine_ls_extinction_coef       0.031(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   1.083
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         811
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0247
_refine_ls_restrained_S_all      1.083
_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)+(0.0311P)²+0.5264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0644
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(Cs1A)=0.08333*(1-FVAR(2))
 Sof(Cs1B)=0.08333*FVAR(2)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cs1A Cs 0.9852(10) 0.970(2) 0.985(11) 0.049(8) Uani 0.103(13) 2 d S T P . .
Cs1B Cs 1.0000 1.0000 0.9404(14) 0.024(2) Uani 0.19(4) 6 d S T P . .
Br1 Br 1.0000 1.0000 0.5000 0.01926(11) Uani 1 12 d S T P . .
Cu1 Cu 0.3333 0.6667 0.22873(4) 0.01075(9) Uani 1 6 d S T P . .
Cu2 Cu 0.0000 0.5000 0.5000 0.01116(9) Uani 1 4 d S T P . .
V1 V 0.3333 0.6667 0.80613(5) 0.00617(9) Uani 1 6 d S T P . .
O1 O 0.3333 0.6667 1.0050(3) 0.0133(4) Uani 1 6 d S T P . .
O2 O 0.0374(3) 0.51868(14) 0.73728(17) 0.0151(3) Uani 1 2 d S T P . .
O3 O 0.3333 0.6667 0.4563(3) 0.0066(3) Uani 1 6 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cs1A Cs1A 0.28(2) 2_765 ?
Cs1A Cs1A 0.29(15) 9_657 ?
Cs1A Cs1A 0.29(15) 8_567 ?
Cs1A Cs1A 0.28(2) 3_675 ?
Cs1A Cs1A 0.41(11) 7_777 ?
Cs1A Cs1B 0.64(9) 7_777 ?
Cs1A O1 3.612(6) 1_655 ?
Cs1A O1 3.773(6) 7_677 ?
Cs1A O1 3.525(11) 7_667 ?
Cs1A O1 3.612(6) . ?
Cs1A O2 3.71(5) 1_655 ?
Cs1A O2 3.71(5) 2_665 ?
Cs1B Cs1A 0.64(9) 7_777 ?
Cs1B Cs1A 0.64(9) 8_567 ?
Cs1B Cs1A 0.64(9) 9_657 ?
Cs1B Cs1A 0.41(8) 2_765 ?
Cs1B Cs1A 0.41(7) 3_675 ?
Cs1B Cs1B 1.00(2) 7_777 ?
Cs1B O2 3.625(5) 2_665 ?
Cs1B O2 3.625(5) 2_775 ?
Cs1B O2 3.625(5) 3_565 ?
Cs1B O2 3.625(5) 1_665 ?
Cs1B O2 3.625(5) 3_665 ?
Cs1B O2 3.625(5) 1_655 ?
Br1 Cs1A 4.07(9) 8_566 ?
Br1 Cs1A 4.07(9) 3_675 ?
Br1 Cs1A 4.07(9) 7_776 ?
Br1 Cs1A 4.07(9) 9_656 ?
Br1 Cs1A 4.07(9) 2_765 ?
Br1 Cs1B 3.693(11) 7_776 ?
Cu1 Cs1A 3.96(4) 9_556 ?
Cu1 Cs1B 3.951(4) 7_666 ?
Cu1 Cs1B 3.951(4) 7_776 ?
Cu1 Cs1B 3.951(4) 7_676 ?
Cu1 Cu2 2.9283(3) 3_565 ?
Cu1 Cu2 2.9283(3) 2_665 ?
Cu1 Cu2 2.9283(3) . ?
Cu1 O1 1.877(2) 1_554 ?
Cu1 O2 2.0701(15) 9_666 ?
Cu1 O2 2.0701(15) 8_556 ?
Cu1 O2 2.0701(15) 7_566 ?
Cu1 O3 1.908(2) . ?
Cu2 Cu1 2.9283(3) 7_566 ?
Cu2 O2 2.0006(15) . ?
Cu2 O2 2.0006(15) 7_566 ?
Cu2 O3 1.8798(4) 7_566 ?
Cu2 O3 1.8798(4) . ?
V1 Cs1A 3.91(4) 2_665 ?
V1 Cs1A 3.91(4) 3_565 ?
V1 Cs1A 3.91(4) 1_455 ?
V1 Cs1A 3.91(4) 3_675 ?
V1 Cs1B 3.856(3) 1_455 ?
V1 Cs1B 3.856(3) 1_445 ?
V1 O1 1.667(2) . ?
V1 O2 1.7359(15) . ?
V1 O2 1.7359(15) 2_665 ?
V1 O2 1.7359(15) 3_565 ?
O1 Cs1A 3.612(7) 2_655 ?
O1 Cs1A 3.612(6) 1_455 ?
O1 Cs1A 3.612(7) 3_565 ?
O1 Cs1A 3.525(12) 7_667 ?
O1 Cs1A 3.612(7) 3_675 ?
O1 Cs1A 3.525(11) 9_557 ?
O1 Cs1A 3.525(12) 8_567 ?
O1 Cs1A 3.612(6) 2_665 ?
O1 Cs1B 3.7159(14) 7_677 ?
O1 Cu1 1.877(2) 1_556 ?
O2 Cs1A 3.71(5) 3_565 ?
O2 Cs1A 3.71(5) 1_455 ?
O2 Cs1B 3.625(5) 1_445 ?
O2 Cs1B 3.625(5) 1_455 ?
O2 Cu1 2.0701(15) 7_566 ?
O3 Cu2 1.8798(4) 2_665 ?
O3 Cu2 1.8798(4) 3_565 ?

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
Cs1A Cs1A Cs1A 60.00(11) 2_765 3_675 ?
Cs1A Cs1A Cs1A 44(10) 8_567 7_777 ?
Cs1A Cs1A Cs1A 46(10) 3_675 7_777 ?
Cs1A Cs1A Cs1A 61(10) 2_765 9_657 ?
Cs1A Cs1A Cs1A 58(10) 9_657 8_567 ?
Cs1A Cs1A Cs1A 90.00(19) 3_675 9_657 ?
Cs1A Cs1A Cs1A 44(10) 9_657 7_777 ?
Cs1A Cs1A Cs1A 90.00(14) 2_765 8_567 ?
Cs1A Cs1A Cs1A 61(10) 3_675 8_567 ?
Cs1A Cs1A Cs1A 46(10) 2_765 7_777 ?
Cs1A Cs1A Cs1B 77(2) 2_765 7_777 ?
Cs1A Cs1A Cs1B 29(10) 9_657 7_777 ?
Cs1A Cs1A Cs1B 29(10) 8_567 7_777 ?
Cs1A Cs1A Cs1B 77(2) 3_675 7_777 ?
Cs1A Cs1A Cs1B 39(10) 7_777 7_777 ?
Cs1A Cs1A O1 27.9(3) 3_675 7_677 ?
Cs1A Cs1A O1 121(10) 8_567 1_655 ?
Cs1A Cs1A O1 121(10) 9_657 . ?
Cs1A Cs1A O1 55(10) 8_567 7_677 ?
Cs1A Cs1A O1 147.7(2) 2_765 . ?
Cs1A Cs1A O1 105(10) 9_657 7_667 ?
Cs1A Cs1A O1 87.85(15) 2_765 7_677 ?
Cs1A Cs1A O1 105(10) 8_567 7_667 ?
Cs1A Cs1A O1 110(8) 7_777 1_655 ?
Cs1A Cs1A O1 142(10) 7_777 7_667 ?
Cs1A Cs1A O1 87.8(2) 3_675 . ?
Cs1A Cs1A O1 87.75(15) 2_765 1_655 ?
Cs1A Cs1A O1 110(8) 7_777 . ?
Cs1A Cs1A O1 147.66(13) 3_675 1_655 ?
Cs1A Cs1A O1 70(7) 9_657 1_655 ?
Cs1A Cs1A O1 104(9) 9_657 7_677 ?
Cs1A Cs1A O1 149.98(5) 2_765 7_667 ?
Cs1A Cs1A O1 64(6) 7_777 7_677 ?
Cs1A Cs1A O1 149.98(15) 3_675 7_667 ?
Cs1A Cs1A O1 70(8) 8_567 . ?
Cs1A Cs1A O2 145.5(11) 2_765 2_665 ?
Cs1A Cs1A O2 152(10) 8_567 1_655 ?
Cs1A Cs1A O2 145.5(11) 3_675 1_655 ?
Cs1A Cs1A O2 110.1(2) 3_675 2_665 ?
Cs1A Cs1A O2 110.1(3) 2_765 1_655 ?
Cs1A Cs1A O2 152(10) 9_657 2_665 ?
Cs1A Cs1A O2 115(7) 9_657 1_655 ?
Cs1A Cs1A O2 115(7) 8_567 2_665 ?
Cs1A Cs1A O2 151.2(17) 7_777 2_665 ?
Cs1A Cs1A O2 151.2(18) 7_777 1_655 ?
Cs1B Cs1A O1 103(4) 7_777 7_667 ?
Cs1B Cs1A O1 81.0(6) 7_777 7_677 ?
Cs1B Cs1A O1 94(2) 7_777 . ?
Cs1B Cs1A O1 94(2) 7_777 1_655 ?
Cs1B Cs1A O2 136(3) 7_777 2_665 ?
Cs1B Cs1A O2 136(3) 7_777 1_655 ?
O1 Cs1A O1 62.22(17) 7_667 . ?
O1 Cs1A O1 174.2(19) 1_655 7_677 ?
O1 Cs1A O1 122.10(18) 7_667 7_677 ?
O1 Cs1A O1 59.88(6) . 7_677 ?
O1 Cs1A O1 124.3(4) 1_655 . ?
O1 Cs1A O1 62.22(17) 7_667 1_655 ?
O1 Cs1A O2 44.6(3) 1_655 1_655 ?
O1 Cs1A O2 48.6(4) 7_667 1_655 ?
O1 Cs1A O2 44.6(3) . 2_665 ?
O1 Cs1A O2 97.8(9) . 1_655 ?
O1 Cs1A O2 97.8(9) 1_655 2_665 ?
O1 Cs1A O2 48.6(4) 7_667 2_665 ?
O2 Cs1A O1 88.0(7) 2_665 7_677 ?
O2 Cs1A O1 141(2) 1_655 7_677 ?
O2 Cs1A O2 57.3(9) 2_665 1_655 ?
Cs1A Cs1B Cs1A 20(4) 2_765 7_777 ?
Cs1A Cs1B Cs1A 25(4) 9_657 8_567 ?
Cs1A Cs1B Cs1A 20(4) 3_675 8_567 ?
Cs1A Cs1B Cs1A 20(4) 3_675 7_777 ?
Cs1A Cs1B Cs1A 38(4) 2_765 8_567 ?
Cs1A Cs1B Cs1A 20(4) 2_765 9_657 ?
Cs1A Cs1B Cs1A 25(4) 7_777 8_567 ?
Cs1A Cs1B Cs1A 38(4) 3_675 9_657 ?
Cs1A Cs1B Cs1A 25(4) 7_777 9_657 ?
Cs1A Cs1B Cs1A 40(8) 2_765 3_675 ?
Cs1A Cs1B Cs1B 23(5) 3_675 7_777 ?
Cs1A Cs1B Cs1B 15(2) 9_657 7_777 ?
Cs1A Cs1B Cs1B 23(5) 2_765 7_777 ?
Cs1A Cs1B Cs1B 15(2) 7_777 7_777 ?
Cs1A Cs1B Cs1B 15(2) 8_567 7_777 ?
Cs1A Cs1B O2 105(2) 7_777 2_775 ?
Cs1A Cs1B O2 98(4) 2_765 3_665 ?
Cs1A Cs1B O2 130(2) 9_657 1_665 ?
Cs1A Cs1B O2 117.96(12) 8_567 1_655 ?
Cs1A Cs1B O2 117.96(13) 7_777 3_665 ?
Cs1A Cs1B O2 130(2) 8_567 2_775 ?
Cs1A Cs1B O2 98(4) 3_675 3_565 ?
Cs1A Cs1B O2 117.96(12) 8_567 1_665 ?
Cs1A Cs1B O2 130(2) 9_657 3_565 ?
Cs1A Cs1B O2 138(4) 3_675 3_665 ?
Cs1A Cs1B O2 114.1(14) 2_765 1_655 ?
Cs1A Cs1B O2 130(2) 8_567 3_665 ?
Cs1A Cs1B O2 130(2) 7_777 1_655 ?
Cs1A Cs1B O2 138(4) 2_765 3_565 ?
Cs1A Cs1B O2 138(4) 2_765 2_665 ?
Cs1A Cs1B O2 117.96(13) 7_777 3_565 ?
Cs1A Cs1B O2 114.1(15) 3_675 2_665 ?
Cs1A Cs1B O2 105(2) 8_567 3_565 ?
Cs1A Cs1B O2 130(2) 7_777 2_665 ?
Cs1A Cs1B O2 138(4) 3_675 1_655 ?
Cs1A Cs1B O2 117.96(15) 9_657 2_665 ?
Cs1A Cs1B O2 105(2) 9_657 1_655 ?
Cs1A Cs1B O2 105(2) 8_567 2_665 ?
Cs1A Cs1B O2 98(4) 2_765 2_775 ?
Cs1A Cs1B O2 114.1(15) 3_675 2_775 ?
Cs1A Cs1B O2 114.1(14) 2_765 1_665 ?
Cs1A Cs1B O2 117.96(15) 9_657 2_775 ?
Cs1A Cs1B O2 98(4) 3_675 1_665 ?
Cs1A Cs1B O2 105(2) 7_777 1_665 ?
Cs1A Cs1B O2 105(2) 9_657 3_665 ?
Cs1B Cs1B O2 118.02(16) 7_777 1_665 ?
Cs1B Cs1B O2 118.02(17) 7_777 2_775 ?
Cs1B Cs1B O2 118.02(16) 7_777 3_565 ?
Cs1B Cs1B O2 118.02(15) 7_777 2_665 ?
Cs1B Cs1B O2 118.02(16) 7_777 1_655 ?
Cs1B Cs1B O2 118.02(16) 7_777 3_665 ?
O2 Cs1B O2 123.5(3) 1_665 1_655 ?
O2 Cs1B O2 99.7(2) 2_665 1_665 ?
O2 Cs1B O2 99.7(2) 3_565 2_775 ?
O2 Cs1B O2 46.04(9) 3_665 1_655 ?
O2 Cs1B O2 46.04(9) 1_665 2_775 ?
O2 Cs1B O2 99.7(2) 3_565 1_655 ?
O2 Cs1B O2 123.5(3) 3_665 3_565 ?
O2 Cs1B O2 99.7(2) 2_665 3_665 ?
O2 Cs1B O2 123.5(3) 2_665 2_775 ?
O2 Cs1B O2 99.7(2) 1_655 2_775 ?
O2 Cs1B O2 58.66(11) 3_665 2_775 ?
O2 Cs1B O2 46.04(9) 2_665 3_565 ?
O2 Cs1B O2 58.66(11) 2_665 1_655 ?
O2 Cs1B O2 58.66(11) 1_665 3_565 ?
O2 Cs1B O2 99.7(2) 1_665 3_665 ?
Cs1A Br1 Cs1A 180.000(11) 8_566 2_765 ?
Cs1A Br1 Cs1A 4.0(3) 9_656 7_776 ?
Cs1A Br1 Cs1A 176.0(3) 9_656 . ?
Cs1A Br1 Cs1A 4.0(3) 8_566 9_656 ?
Cs1A Br1 Cs1A 176.0(3) 8_566 . ?
Cs1A Br1 Cs1A 176.0(3) 2_765 9_656 ?
Cs1A Br1 Cs1A 176.0(3) 2_765 7_776 ?
Cs1A Br1 Cs1A 176.0(3) 8_566 3_675 ?
Cs1A Br1 Cs1A 176.0(3) 3_675 7_776 ?
Cs1A Br1 Cs1A 4.0(3) 2_765 3_675 ?
Cs1A Br1 Cs1A 4.0(3) 2_765 . ?
Cs1A Br1 Cs1A 180.0 9_656 3_675 ?
Cs1A Br1 Cs1A 4.0(3) 3_675 . ?
Cs1A Br1 Cs1A 4.0(3) 8_566 7_776 ?
Cs1A Br1 Cs1A 180.0 7_776 . ?
Cs1B Br1 Cs1A 2.30(17) 7_776 7_776 ?
Cs1B Br1 Cs1A 177.70(17) 7_776 3_675 ?
Cs1B Br1 Cs1A 177.70(18) 7_776 . ?
Cs1B Br1 Cs1A 177.70(18) . 7_776 ?
Cs1B Br1 Cs1A 177.70(18) 7_776 2_765 ?
Cs1B Br1 Cs1A 2.30(17) 7_776 9_656 ?
Cs1B Br1 Cs1A 2.30(17) . . ?
Cs1B Br1 Cs1A 177.70(17) . 9_656 ?
Cs1B Br1 Cs1A 2.30(17) . 3_675 ?
Cs1B Br1 Cs1A 2.30(17) 7_776 8_566 ?
Cs1B Br1 Cs1A 2.30(17) . 2_765 ?
Cs1B Br1 Cs1A 177.70(18) . 8_566 ?
Cs1B Br1 Cs1B 180.0 7_776 . ?
Cs1B Cu1 Cs1A 104.6(7) 7_776 9_556 ?
Cs1B Cu1 Cs1A 6.0(10) 7_676 9_556 ?
Cs1B Cu1 Cs1A 104.6(7) 7_666 9_556 ?
Cs1B Cu1 Cs1B 107.86(16) 7_676 7_776 ?
Cs1B Cu1 Cs1B 107.86(16) 7_666 7_776 ?
Cs1B Cu1 Cs1B 107.86(16) 7_676 7_666 ?
Cu2 Cu1 Cs1A 156.0(12) 2_665 9_556 ?
Cu2 Cu1 Cs1A 94.1(10) 3_565 9_556 ?
Cu2 Cu1 Cs1A 94.1(10) . 9_556 ?
Cu2 Cu1 Cs1B 89.14(13) 3_565 7_776 ?
Cu2 Cu1 Cs1B 150.06(15) 2_665 7_676 ?
Cu2 Cu1 Cs1B 89.14(13) . 7_676 ?
Cu2 Cu1 Cs1B 89.14(13) 2_665 7_666 ?
Cu2 Cu1 Cs1B 89.14(13) . 7_666 ?
Cu2 Cu1 Cs1B 150.06(16) 3_565 7_666 ?
Cu2 Cu1 Cs1B 150.06(16) . 7_776 ?
Cu2 Cu1 Cs1B 89.14(13) 2_665 7_776 ?
Cu2 Cu1 Cs1B 89.14(13) 3_565 7_676 ?
Cu2 Cu1 Cu2 66.088(7) . 2_665 ?
Cu2 Cu1 Cu2 66.088(7) 3_565 . ?
Cu2 Cu1 Cu2 66.088(7) 3_565 2_665 ?
O1 Cu1 Cs1A 63.0(12) 1_554 9_556 ?
O1 Cu1 Cs1B 68.96(15) 1_554 7_666 ?
O1 Cu1 Cs1B 68.96(16) 1_554 7_776 ?
O1 Cu1 Cs1B 68.96(15) 1_554 7_676 ?
O1 Cu1 Cu2 140.976(5) 1_554 . ?
O1 Cu1 Cu2 140.976(5) 1_554 3_565 ?
O1 Cu1 Cu2 140.977(5) 1_554 2_665 ?
O1 Cu1 O2 97.91(4) 1_554 9_666 ?
O1 Cu1 O2 97.91(4) 1_554 8_556 ?
O1 Cu1 O2 97.91(4) 1_554 7_566 ?
O1 Cu1 O3 180.0 1_554 . ?
O2 Cu1 Cs1A 160.9(12) 8_556 9_556 ?
O2 Cu1 Cs1A 67.7(4) 9_666 9_556 ?
O2 Cu1 Cs1A 67.7(4) 7_566 9_556 ?
O2 Cu1 Cs1B 65.62(6) 8_556 7_776 ?
O2 Cu1 Cs1B 65.62(6) 7_566 7_676 ?
O2 Cu1 Cs1B 166.88(16) 7_566 7_776 ?
O2 Cu1 Cs1B 65.62(6) 8_556 7_666 ?
O2 Cu1 Cs1B 65.62(6) 9_666 7_776 ?
O2 Cu1 Cs1B 166.88(16) 8_556 7_676 ?
O2 Cu1 Cs1B 166.88(16) 9_666 7_666 ?
O2 Cu1 Cs1B 65.62(6) 9_666 7_676 ?
O2 Cu1 Cs1B 65.62(6) 7_566 7_666 ?
O2 Cu1 Cu2 101.82(4) 9_666 2_665 ?
O2 Cu1 Cu2 101.82(4) 7_566 3_565 ?
O2 Cu1 Cu2 101.82(4) 9_666 . ?
O2 Cu1 Cu2 101.82(4) 7_566 2_665 ?
O2 Cu1 Cu2 101.82(4) 8_556 3_565 ?
O2 Cu1 Cu2 43.06(4) 8_556 2_665 ?
O2 Cu1 Cu2 43.06(4) 7_566 . ?
O2 Cu1 Cu2 101.82(4) 8_556 . ?
O2 Cu1 Cu2 43.06(4) 9_666 3_565 ?
O2 Cu1 O2 118.14(2) 7_566 8_556 ?
O2 Cu1 O2 118.14(2) 9_666 7_566 ?
O2 Cu1 O2 118.14(2) 9_666 8_556 ?
O3 Cu1 Cs1A 117.0(12) . 9_556 ?
O3 Cu1 Cs1B 111.04(16) . 7_776 ?
O3 Cu1 Cs1B 111.04(15) . 7_676 ?
O3 Cu1 Cs1B 111.04(16) . 7_666 ?
O3 Cu1 Cu2 39.023(5) . 3_565 ?
O3 Cu1 Cu2 39.023(5) . 2_665 ?
O3 Cu1 Cu2 39.023(5) . . ?
O3 Cu1 O2 82.09(4) . 7_566 ?
O3 Cu1 O2 82.09(4) . 8_556 ?
O3 Cu1 O2 82.09(4) . 9_666 ?
Cu1 Cu2 Cu1 180.0 7_566 . ?
O2 Cu2 Cu1 135.05(4) . . ?
O2 Cu2 Cu1 44.95(4) . 7_566 ?
O2 Cu2 Cu1 44.95(4) 7_566 . ?
O2 Cu2 Cu1 135.05(4) 7_566 7_566 ?
O2 Cu2 O2 180.0 . 7_566 ?
O3 Cu2 Cu1 140.27(6) 7_566 . ?
O3 Cu2 Cu1 39.73(6) 7_566 7_566 ?
O3 Cu2 Cu1 140.27(6) . 7_566 ?
O3 Cu2 Cu1 39.73(6) . . ?
O3 Cu2 O2 95.32(8) . . ?
O3 Cu2 O2 84.68(8) 7_566 . ?
O3 Cu2 O2 84.68(8) . 7_566 ?
O3 Cu2 O2 95.32(8) 7_566 7_566 ?
O3 Cu2 O3 180.0 7_566 . ?
Cs1A V1 Cs1A 4.2(3) . 3_675 ?
Cs1A V1 Cs1A 102.6(13) 1_455 3_565 ?
Cs1A V1 Cs1A 106.1(14) 2_665 3_565 ?
Cs1A V1 Cs1A 106.1(14) 1_455 3_675 ?
Cs1A V1 Cs1A 106.1(14) 2_665 . ?
Cs1A V1 Cs1A 109.5(15) 3_675 3_565 ?
Cs1A V1 Cs1A 109.5(15) 1_455 . ?
Cs1A V1 Cs1A 106.1(13) . 3_565 ?
Cs1A V1 Cs1A 4.2(3) 2_665 1_455 ?
Cs1A V1 Cs1A 102.6(13) 2_665 3_675 ?
Cs1B V1 Cs1A 6.0(10) 1_455 1_455 ?
Cs1B V1 Cs1A 111.0(7) 1_445 2_665 ?
Cs1B V1 Cs1A 107.4(6) . 2_665 ?
Cs1B V1 Cs1A 107.4(6) 1_455 3_675 ?
Cs1B V1 Cs1A 107.4(6) 1_445 . ?
Cs1B V1 Cs1A 111.0(7) 1_445 3_675 ?
Cs1B V1 Cs1A 107.4(6) 1_455 3_565 ?
Cs1B V1 Cs1A 6.0(10) . 3_675 ?
Cs1B V1 Cs1A 111.0(7) . 3_565 ?
Cs1B V1 Cs1A 107.4(6) 1_445 1_455 ?
Cs1B V1 Cs1A 6.0(10) . . ?
Cs1B V1 Cs1A 111.0(7) . 1_455 ?
Cs1B V1 Cs1A 6.0(10) 1_455 2_665 ?
Cs1B V1 Cs1A 111.0(7) 1_455 . ?
Cs1B V1 Cs1A 6.0(10) 1_445 3_565 ?
Cs1B V1 Cs1B 111.84(15) 1_445 . ?
Cs1B V1 Cs1B 111.84(15) 1_455 . ?
Cs1B V1 Cs1B 111.84(15) 1_455 1_445 ?
O1 V1 Cs1A 67.4(12) . 1_455 ?
O1 V1 Cs1A 67.4(12) . . ?
O1 V1 Cs1A 67.4(12) . 3_675 ?
O1 V1 Cs1A 67.4(12) . 3_565 ?
O1 V1 Cs1A 67.4(12) . 2_665 ?
O1 V1 Cs1B 73.02(16) . 1_455 ?
O1 V1 Cs1B 73.02(16) . 1_445 ?
O1 V1 Cs1B 73.02(16) . . ?
O1 V1 O2 109.43(5) . 3_565 ?
O1 V1 O2 109.43(5) . 2_665 ?
O1 V1 O2 109.43(5) . . ?
O2 V1 Cs1A 73.9(6) 2_665 3_565 ?
O2 V1 Cs1A 176.2(10) . . ?
O2 V1 Cs1A 70.3(7) . 3_565 ?
O2 V1 Cs1A 70.3(7) 2_665 . ?
O2 V1 Cs1A 176.2(10) 2_665 1_455 ?
O2 V1 Cs1A 70.3(7) . 1_455 ?
O2 V1 Cs1A 176.2(10) . 3_675 ?
O2 V1 Cs1A 73.9(6) 3_565 1_455 ?
O2 V1 Cs1A 70.3(7) 3_565 3_675 ?
O2 V1 Cs1A 176.2(10) 3_565 3_565 ?
O2 V1 Cs1A 73.9(6) . 2_665 ?
O2 V1 Cs1A 73.9(6) 3_565 . ?
O2 V1 Cs1A 70.3(7) 3_565 2_665 ?
O2 V1 Cs1A 73.9(6) 2_665 3_675 ?
O2 V1 Cs1A 176.2(10) 2_665 2_665 ?
O2 V1 Cs1B 69.28(8) 3_565 1_455 ?
O2 V1 Cs1B 177.55(17) . . ?
O2 V1 Cs1B 69.28(8) 2_665 1_445 ?
O2 V1 Cs1B 177.55(17) 2_665 1_455 ?
O2 V1 Cs1B 69.28(8) . 1_455 ?
O2 V1 Cs1B 69.28(8) 3_565 . ?
O2 V1 Cs1B 69.28(8) 2_665 . ?
O2 V1 Cs1B 177.55(17) 3_565 1_445 ?
O2 V1 Cs1B 69.28(8) . 1_445 ?
O2 V1 O2 109.52(5) . 2_665 ?
O2 V1 O2 109.52(5) 3_565 2_665 ?
O2 V1 O2 109.52(5) . 3_565 ?
Cs1A O1 Cs1A 115.3(4) 2_665 3_675 ?
Cs1A O1 Cs1A 4.5(3) 3_565 2_655 ?
Cs1A O1 Cs1A 124.3(4) 2_665 2_655 ?
Cs1A O1 Cs1A 119.95(12) 8_567 7_667 ?
Cs1A O1 Cs1A 117.78(18) 9_557 3_675 ?
Cs1A O1 Cs1A 5(3) 9_557 1_455 ?
Cs1A O1 Cs1A 117.78(18) 9_557 3_565 ?
Cs1A O1 Cs1A 122.27(17) 8_567 1_455 ?
Cs1A O1 Cs1A 119.8(3) 2_665 3_565 ?
Cs1A O1 Cs1A 117.78(18) 7_667 1_455 ?
Cs1A O1 Cs1A 122.27(18) 7_667 3_675 ?
Cs1A O1 Cs1A 5(3) 9_557 2_665 ?
Cs1A O1 Cs1A 5(2) 7_667 2_655 ?
Cs1A O1 Cs1A 117.78(18) 8_567 2_665 ?
Cs1A O1 Cs1A 122.27(17) 8_567 3_565 ?
Cs1A O1 Cs1A 122.27(17) 7_667 2_665 ?
Cs1A O1 Cs1A 115.3(4) 1_455 3_565 ?
Cs1A O1 Cs1A 4.5(3) 1_455 2_665 ?
Cs1A O1 Cs1A 119.8(2) . 3_565 ?
Cs1A O1 Cs1A 122.27(17) 9_557 . ?
Cs1A O1 Cs1A 5(2) 8_567 3_675 ?
Cs1A O1 Cs1A 5(2) 8_567 . ?
Cs1A O1 Cs1A 119.8(2) 1_455 3_675 ?
Cs1A O1 Cs1A 4.5(3) . 3_675 ?
Cs1A O1 Cs1A 122.27(17) 9_557 2_655 ?
Cs1A O1 Cs1A 124.3(4) 3_565 3_675 ?
Cs1A O1 Cs1A 119.8(2) 3_675 2_655 ?
Cs1A O1 Cs1A 117.78(17) 8_567 2_655 ?
Cs1A O1 Cs1A 124.3(4) 1_455 . ?
Cs1A O1 Cs1A 119.8(3) 1_455 2_655 ?
Cs1A O1 Cs1A 119.8(3) 2_665 . ?
Cs1A O1 Cs1A 115.3(4) . 2_655 ?
Cs1A O1 Cs1A 119.95(14) 9_557 8_567 ?
Cs1A O1 Cs1A 5(2) 7_667 3_565 ?
Cs1A O1 Cs1A 119.95(15) 9_557 7_667 ?
Cs1A O1 Cs1A 117.78(17) 7_667 . ?
Cs1A O1 Cs1B 5.8(13) 9_557 7_677 ?
Cs1A O1 Cs1B 9.9(15) 2_665 7_677 ?
Cs1A O1 Cs1B 117.9(2) 3_565 7_677 ?
Cs1A O1 Cs1B 119.6(2) 8_567 7_677 ?
Cs1A O1 Cs1B 122.3(2) . 7_677 ?
Cs1A O1 Cs1B 119.6(2) 7_667 7_677 ?
Cs1A O1 Cs1B 122.3(2) 2_655 7_677 ?
Cs1A O1 Cs1B 9.9(15) 1_455 7_677 ?
Cs1A O1 Cs1B 117.9(2) 3_675 7_677 ?
Cu1 O1 Cs1A 92.6(14) 1_556 2_655 ?
Cu1 O1 Cs1A 88.7(15) 1_556 7_667 ?
Cu1 O1 Cs1A 92.6(14) 1_556 3_675 ?
Cu1 O1 Cs1A 92.6(14) 1_556 3_565 ?
Cu1 O1 Cs1A 88.7(15) 1_556 9_557 ?
Cu1 O1 Cs1A 88.7(15) 1_556 8_567 ?
Cu1 O1 Cs1A 92.6(14) 1_556 . ?
Cu1 O1 Cs1A 92.6(14) 1_556 2_665 ?
Cu1 O1 Cs1A 92.6(14) 1_556 1_455 ?
Cu1 O1 Cs1B 82.91(18) 1_556 7_677 ?
V1 O1 Cs1A 87.4(14) . 3_565 ?
V1 O1 Cs1A 87.4(14) . 1_455 ?
V1 O1 Cs1A 91.3(15) . 8_567 ?
V1 O1 Cs1A 91.3(15) . 9_557 ?
V1 O1 Cs1A 87.4(14) . 2_665 ?
V1 O1 Cs1A 87.4(14) . 2_655 ?
V1 O1 Cs1A 87.4(14) . . ?
V1 O1 Cs1A 91.3(15) . 7_667 ?
V1 O1 Cs1A 87.4(14) . 3_675 ?
V1 O1 Cs1B 97.09(18) . 7_677 ?
V1 O1 Cu1 180.0 . 1_556 ?
Cs1A O2 Cs1A 111(2) 3_565 1_455 ?
Cs1B O2 Cs1A 117.2(12) 1_445 1_455 ?
Cs1B O2 Cs1A 6.3(10) 1_455 1_455 ?
Cs1B O2 Cs1A 6.3(10) 1_445 3_565 ?
Cs1B O2 Cs1A 117.2(12) 1_455 3_565 ?
Cs1B O2 Cs1B 123.5(3) 1_445 1_455 ?
Cu1 O2 Cs1A 81.12(13) 7_566 1_455 ?
Cu1 O2 Cs1A 81.11(14) 7_566 3_565 ?
Cu1 O2 Cs1B 83.04(3) 7_566 1_455 ?
Cu1 O2 Cs1B 83.04(3) 7_566 1_445 ?
Cu2 O2 Cs1A 123.4(11) . 3_565 ?
Cu2 O2 Cs1A 123.4(11) . 1_455 ?
Cu2 O2 Cs1B 117.48(16) . 1_455 ?
Cu2 O2 Cs1B 117.48(16) . 1_445 ?
Cu2 O2 Cu1 91.98(6) . 7_566 ?
V1 O2 Cs1A 83.5(4) . 3_565 ?
V1 O2 Cs1A 83.5(4) . 1_455 ?
V1 O2 Cs1B 84.12(6) . 1_455 ?
V1 O2 Cs1B 84.12(6) . 1_445 ?
V1 O2 Cu1 152.66(9) . 7_566 ?
V1 O2 Cu2 115.36(8) . . ?
Cu2 O3 Cu1 101.25(6) 3_565 . ?
Cu2 O3 Cu1 101.25(6) 2_665 . ?
Cu2 O3 Cu1 101.25(6) . . ?
Cu2 O3 Cu2 116.29(4) . 2_665 ?
Cu2 O3 Cu2 116.29(4) 3_565 . ?
Cu2 O3 Cu2 116.29(4) 3_565 2_665 ?

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
Cs1A V1 O1 Cs1A 2.25(16) 2_665 . . 9_557 ?
Cs1A V1 O1 Cs1A 4.5(3) . . . 3_675 ?
Cs1A V1 O1 Cs1A -124.5(3) 1_455 . . . ?
Cs1A V1 O1 Cs1A -2.25(16) 1_455 . . 9_557 ?
Cs1A V1 O1 Cs1A 120.000(14) . . . 2_665 ?
Cs1A V1 O1 Cs1A 122.25(16) . . . 9_557 ?
Cs1A V1 O1 Cs1A 115.5(3) 1_455 . . 3_565 ?
Cs1A V1 O1 Cs1A 117.75(16) 3_675 . . 9_557 ?
Cs1A V1 O1 Cs1A -115.5(3) . . . 2_655 ?
Cs1A V1 O1 Cs1A -117.75(16) 3_565 . . 9_557 ?
Cs1A V1 O1 Cs1A -120.000(15) 3_565 . . 2_665 ?
Cs1A V1 O1 Cs1A -117.75(16) 2_665 . . 8_567 ?
Cs1A V1 O1 Cs1A 120.000(3) 3_565 . . . ?
Cs1A V1 O1 Cs1A -122.25(16) 1_455 . . 8_567 ?
Cs1A V1 O1 Cs1A -124.5(3) 3_675 . . 3_565 ?
Cs1A V1 O1 Cs1A 2.25(16) . . . 8_567 ?
Cs1A V1 O1 Cs1A 124.5(3) 2_665 . . 2_655 ?
Cs1A V1 O1 Cs1A -2.25(16) 3_675 . . 8_567 ?
Cs1A V1 O1 Cs1A 4.5(3) 3_565 . . 2_655 ?
Cs1A V1 O1 Cs1A 122.25(16) 3_565 . . 8_567 ?
Cs1A V1 O1 Cs1A 115.5(3) 3_675 . . 2_665 ?
Cs1A V1 O1 Cs1A 122.25(16) 2_665 . . 7_667 ?
Cs1A V1 O1 Cs1A -120.000(4) 2_665 . . . ?
Cs1A V1 O1 Cs1A 117.75(16) 1_455 . . 7_667 ?
Cs1A V1 O1 Cs1A -4.5(3) 3_675 . . . ?
Cs1A V1 O1 Cs1A -117.75(16) . . . 7_667 ?
Cs1A V1 O1 Cs1A 120.000(5) 2_665 . . 3_565 ?
Cs1A V1 O1 Cs1A -122.25(16) 3_675 . . 7_667 ?
Cs1A V1 O1 Cs1A -120.000(7) . . . 3_565 ?
Cs1A V1 O1 Cs1A 2.25(16) 3_565 . . 7_667 ?
Cs1A V1 O1 Cs1A -120.000(3) 1_455 . . 3_675 ?
Cs1A V1 O1 Cs1A 4.5(3) 2_665 . . 1_455 ?
Cs1A V1 O1 Cs1A 124.5(3) 3_565 . . 3_675 ?
Cs1A V1 O1 Cs1A 124.5(3) . . . 1_455 ?
Cs1A V1 O1 Cs1A 120.000(5) 1_455 . . 2_655 ?
Cs1A V1 O1 Cs1A 120.000(14) 3_675 . . 1_455 ?
Cs1A V1 O1 Cs1A -120.000(7) 3_675 . . 2_655 ?
Cs1A V1 O1 Cs1A -115.5(3) 3_565 . . 1_455 ?
Cs1A V1 O1 Cs1A -4.5(3) 1_455 . . 2_665 ?
Cs1A V1 O1 Cs1A -115.5(3) 2_665 . . 3_675 ?
Cs1A V1 O1 Cs1B 2.25(16) 2_665 . . 7_677 ?
Cs1A V1 O1 Cs1B 122.25(16) . . . 7_677 ?
Cs1A V1 O1 Cs1B 117.75(16) 3_675 . . 7_677 ?
Cs1A V1 O1 Cs1B -2.25(16) 1_455 . . 7_677 ?
Cs1A V1 O1 Cs1B -117.75(16) 3_565 . . 7_677 ?
Cs1A V1 O2 Cs1A -114(2) 2_665 . . 3_565 ?
Cs1A V1 O2 Cs1A -2.24(16) 2_665 . . 1_455 ?
Cs1A V1 O2 Cs1A -112(2) 1_455 . . 3_565 ?
Cs1A V1 O2 Cs1A 112(2) 3_565 . . 1_455 ?
Cs1A V1 O2 Cs1B -120.6(12) 2_665 . . 1_445 ?
Cs1A V1 O2 Cs1B 6.3(10) 1_455 . . 1_455 ?
Cs1A V1 O2 Cs1B -6.3(10) 3_565 . . 1_445 ?
Cs1A V1 O2 Cs1B 118.3(12) 3_565 . . 1_455 ?
Cs1A V1 O2 Cs1B -118.3(12) 1_455 . . 1_445 ?
Cs1A V1 O2 Cs1B 4.1(10) 2_665 . . 1_455 ?
Cs1A V1 O2 Cu1 -56.0(11) 1_455 . . 7_566 ?
Cs1A V1 O2 Cu1 -58.2(11) 2_665 . . 7_566 ?
Cs1A V1 O2 Cu1 56.0(11) 3_565 . . 7_566 ?
Cs1A V1 O2 Cu2 -124.0(11) 3_565 . . . ?
Cs1A V1 O2 Cu2 124.0(11) 1_455 . . . ?
Cs1A V1 O2 Cu2 121.8(11) 2_665 . . . ?
Cs1B V1 O1 Cs1A 2.25(16) 1_445 . . 2_655 ?
Cs1B V1 O1 Cs1A -117.75(16) 1_455 . . 3_675 ?
Cs1B V1 O1 Cs1A -2.25(16) 1_445 . . 3_565 ?
Cs1B V1 O1 Cs1A 117.75(16) 1_445 . . . ?
Cs1B V1 O1 Cs1A 122.25(16) 1_455 . . 2_655 ?
Cs1B V1 O1 Cs1A -2.25(16) . . . . ?
Cs1B V1 O1 Cs1A -122.25(16) 1_455 . . . ?
Cs1B V1 O1 Cs1A 120.000(8) 1_455 . . 7_667 ?
Cs1B V1 O1 Cs1A 2.25(16) . . . 3_675 ?
Cs1B V1 O1 Cs1A 122.25(16) . . . 1_455 ?
Cs1B V1 O1 Cs1A 0.000(13) 1_455 . . 9_557 ?
Cs1B V1 O1 Cs1A 120.000(3) 1_445 . . 8_567 ?
Cs1B V1 O1 Cs1A -122.25(16) . . . 3_565 ?
Cs1B V1 O1 Cs1A 0.000(5) . . . 8_567 ?
Cs1B V1 O1 Cs1A 117.75(16) . . . 2_665 ?
Cs1B V1 O1 Cs1A 120.000(11) . . . 9_557 ?
Cs1B V1 O1 Cs1A 122.25(16) 1_445 . . 3_675 ?
Cs1B V1 O1 Cs1A -2.25(16) 1_455 . . 2_665 ?
Cs1B V1 O1 Cs1A -120.000(4) 1_455 . . 8_567 ?
Cs1B V1 O1 Cs1A -122.25(16) 1_445 . . 2_665 ?
Cs1B V1 O1 Cs1A 0.000(5) 1_445 . . 7_667 ?
Cs1B V1 O1 Cs1A -120.000(8) . . . 7_667 ?
Cs1B V1 O1 Cs1A -120.000(15) 1_445 . . 9_557 ?
Cs1B V1 O1 Cs1A 117.75(16) 1_455 . . 3_565 ?
Cs1B V1 O1 Cs1A -117.75(16) . . . 2_655 ?
Cs1B V1 O1 Cs1A 2.25(16) 1_455 . . 1_455 ?
Cs1B V1 O1 Cs1A -117.75(17) 1_445 . . 1_455 ?
Cs1B V1 O1 Cs1B 0.000(2) 1_455 . . 7_677 ?
Cs1B V1 O1 Cs1B -120.000(2) 1_445 . . 7_677 ?
Cs1B V1 O1 Cs1B 120.000(2) . . . 7_677 ?
Cs1B V1 O2 Cs1A -118.3(12) 1_455 . . 3_565 ?
Cs1B V1 O2 Cs1A 118.3(12) 1_445 . . 1_455 ?
Cs1B V1 O2 Cs1A 6.3(10) 1_445 . . 3_565 ?
Cs1B V1 O2 Cs1A -6.3(10) 1_455 . . 1_455 ?
Cs1B V1 O2 Cs1B 124.6(3) 1_445 . . 1_455 ?
Cs1B V1 O2 Cs1B -124.6(3) 1_455 . . 1_445 ?
Cs1B V1 O2 Cu1 62.32(15) 1_445 . . 7_566 ?
Cs1B V1 O2 Cu1 -62.32(15) 1_455 . . 7_566 ?
Cs1B V1 O2 Cu2 -117.68(15) 1_445 . . . ?
Cs1B V1 O2 Cu2 117.68(15) 1_455 . . . ?
Cu1 Cu2 O3 Cu1 180.0 7_566 . . . ?
Cu1 Cu2 O3 Cu2 108.67(10) . . . 3_565 ?
Cu1 Cu2 O3 Cu2 71.33(10) 7_566 . . 2_665 ?
Cu1 Cu2 O3 Cu2 -71.33(10) 7_566 . . 3_565 ?
Cu1 Cu2 O3 Cu2 -108.67(10) . . . 2_665 ?
O1 V1 O2 Cs1A -56.0(11) . . . 3_565 ?
O1 V1 O2 Cs1A 56.0(11) . . . 1_455 ?
O1 V1 O2 Cs1B -62.32(15) . . . 1_445 ?
O1 V1 O2 Cs1B 62.32(15) . . . 1_455 ?
O1 V1 O2 Cu1 -0.001(0) . . . 7_566 ?
O1 V1 O2 Cu2 180.0 . . . . ?
O2 Cu2 O3 Cu1 0.0 7_566 . . . ?
O2 Cu2 O3 Cu1 180.0 . . . . ?
O2 Cu2 O3 Cu2 -108.67(10) 7_566 . . 2_665 ?
O2 Cu2 O3 Cu2 108.67(10) 7_566 . . 3_565 ?
O2 Cu2 O3 Cu2 71.33(10) . . . 2_665 ?
O2 Cu2 O3 Cu2 -71.33(10) . . . 3_565 ?
O2 V1 O1 Cs1A -62.25(16) 3_565 . . . ?
O2 V1 O1 Cs1A 180.000(5) . . . 8_567 ?
O2 V1 O1 Cs1A -177.75(16) 2_665 . . 1_455 ?
O2 V1 O1 Cs1A -60.001(3) 3_565 . . 8_567 ?
O2 V1 O1 Cs1A 179.999(13) 2_665 . . 9_557 ?
O2 V1 O1 Cs1A 177.75(16) . . . . ?
O2 V1 O1 Cs1A 60.000(8) . . . 7_667 ?
O2 V1 O1 Cs1A 59.999(16) 3_565 . . 9_557 ?
O2 V1 O1 Cs1A 57.75(16) 3_565 . . 2_665 ?
O2 V1 O1 Cs1A 179.999(5) 3_565 . . 7_667 ?
O2 V1 O1 Cs1A 57.75(16) 2_665 . . . ?
O2 V1 O1 Cs1A 62.25(16) . . . 2_655 ?
O2 V1 O1 Cs1A -62.25(16) 2_665 . . 3_565 ?
O2 V1 O1 Cs1A -177.75(16) 3_565 . . 2_655 ?
O2 V1 O1 Cs1A 62.25(16) 3_565 . . 1_455 ?
O2 V1 O1 Cs1A -57.75(16) 2_665 . . 2_655 ?
O2 V1 O1 Cs1A -57.75(16) 3_565 . . 3_675 ?
O2 V1 O1 Cs1A 177.75(16) 2_665 . . 2_665 ?
O2 V1 O1 Cs1A -62.25(16) . . . 2_665 ?
O2 V1 O1 Cs1A 57.75(16) . . . 3_565 ?
O2 V1 O1 Cs1A 62.25(16) 2_665 . . 3_675 ?
O2 V1 O1 Cs1A 177.75(16) 3_565 . . 3_565 ?
O2 V1 O1 Cs1A -177.75(16) . . . 3_675 ?
O2 V1 O1 Cs1A -60.001(5) 2_665 . . 7_667 ?
O2 V1 O1 Cs1A -57.75(16) . . . 1_455 ?
O2 V1 O1 Cs1A -60.000(13) . . . 9_557 ?
O2 V1 O1 Cs1A 59.999(3) 2_665 . . 8_567 ?
O2 V1 O1 Cs1B -60.000(2) . . . 7_677 ?
O2 V1 O1 Cs1B 179.999(2) 2_665 . . 7_677 ?
O2 V1 O1 Cs1B 59.999(2) 3_565 . . 7_677 ?
O2 V1 O2 Cs1A -175.9(11) 3_565 . . 3_565 ?
O2 V1 O2 Cs1A -63.9(11) 3_565 . . 1_455 ?
O2 V1 O2 Cs1A 175.9(11) 2_665 . . 1_455 ?
O2 V1 O2 Cs1A 63.9(11) 2_665 . . 3_565 ?
O2 V1 O2 Cs1B 177.73(16) 3_565 . . 1_445 ?
O2 V1 O2 Cs1B -57.62(17) 3_565 . . 1_455 ?
O2 V1 O2 Cs1B 57.62(17) 2_665 . . 1_445 ?
O2 V1 O2 Cs1B -177.73(16) 2_665 . . 1_455 ?
O2 V1 O2 Cu1 119.94(6) 2_665 . . 7_566 ?
O2 V1 O2 Cu1 -119.95(6) 3_565 . . 7_566 ?
O2 V1 O2 Cu2 -60.05(6) 2_665 . . . ?
O2 V1 O2 Cu2 60.06(6) 3_565 . . . ?

_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 2.914
_oxdiff_exptl_absorpt_empirical_full_min 0.523
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_vki_100_00
_database_code_depnum_ccdc_archive 'CCDC 2450785'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-05-13 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_audit_creation_date             2025-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'K3 I3 Cu15 V6 O30'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           157
_space_group_name_H-M_alt        'P 3 1 m'
_space_group_name_Hall           'P 3 -2'
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'

_cell_length_a                   11.07370(10)
_cell_length_b                   11.07370(10)
_cell_length_c                   8.39890(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     891.946(19)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    24218
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      42.0350
_cell_measurement_theta_min      2.1520
_shelx_estimated_absorpt_T_max   0.382
_shelx_estimated_absorpt_T_min   0.212
_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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1029
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

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
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

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_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_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_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_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.034
_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
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_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)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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 . . . ?

_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_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.495(19)
2 0.505(19)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PCsI_100K
_database_code_depnum_ccdc_archive 'CCDC 2450885'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-05-13 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_audit_creation_date             2025-05-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cs Cu5 I O10 P2'
_chemical_formula_sum            'Cs Cu5 I O10 P2'
_chemical_formula_weight         799.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs1 I1 Cu5 P2 O10'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.9371(8)
_cell_length_b                   6.3463(5)
_cell_length_c                   16.2846(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.425(6)
_cell_angle_gamma                90
_cell_volume                     1129.31(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3428
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      35.2910
_cell_measurement_theta_min      2.4790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.498
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.144a (Rigaku Oxford Diffraction, 2024)
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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    4.702
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1452
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 2 22 0.0069
-2 -2 -22 0.0069
9 -5 14 0.0134
-9 5 -14 0.0095
15 2 1 0.0111
-1 -7 15 0.0122
-15 -2 -1 0.0111
3 9 -2 0.0085

_exptl_crystal_size_max          0.034
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.014
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
2.1599 2.0142 21.9853 -0.7802 -0.2819 0.5585
-2.1599 -2.0142 -21.9853 0.7802 0.2819 -0.5585
8.7782 -4.8477 13.6340 0.0073 -0.0070 0.9999
-8.7782 4.8477 -13.6340 -0.0073 0.0070 -0.9999
14.9954 1.8532 1.2648 -0.2829 0.8119 0.5107
-0.5741 -6.9044 14.6436 0.2143 -0.5832 0.7836
-14.9954 -1.8532 -1.2648 0.2829 -0.8119 -0.5107
3.0036 8.7654 -1.7530 -0.7380 0.5019 -0.4510

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4059
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.505
_diffrn_reflns_theta_min         2.504
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00   3.00   0.50   30.00    --  -17.54 -71.00 -30.00  184
  2  ω    -55.00  38.00   0.50   30.00    --   17.54 -71.00 -30.00  186
  3  ω     -3.00  66.00   0.50   30.00    --   17.54  71.00 100.00  138
  4  ω    -83.00 -43.00   0.50   30.00    --  -17.54 178.00  90.00   80
  5  ω    -88.00 -53.00   0.50   30.00    --  -17.54-178.00  30.00   70
  6  ω    -89.00 -58.00   0.50   30.00    --  -17.54 178.00-150.00   62
;
_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      -0.0057695000
_diffrn_orient_matrix_UB_12      -0.0875959000
_diffrn_orient_matrix_UB_13      -0.0268931000
_diffrn_orient_matrix_UB_21      0.0515532000
_diffrn_orient_matrix_UB_22      0.0353702000
_diffrn_orient_matrix_UB_23      -0.0211269000
_diffrn_orient_matrix_UB_31      0.0391286000
_diffrn_orient_matrix_UB_32      -0.0594641000
_diffrn_orient_matrix_UB_33      0.0270064000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3587
_reflns_number_total             4059
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 41.104a 64-bit (release 16-03-2021))'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.264
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.372
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         4059
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.046
_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)+(0.0554P)²+22.0241P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1072
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.582(2)
 0.418(2)
2. Others
 Sof(Cs1B)=0.5*(1-FVAR(2))
 Sof(Cs1A)=0.5*FVAR(2)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cs1A Cs 0.500000 1.000000 0.500000 0.032(6) Uani 0.30(14) 2 d S . P . .
Cs1B Cs 0.4773(15) 0.974(2) 0.4997(6) 0.0169(16) Uani 0.35(7) 1 d . . P . .
I1 I 0.500000 1.05521(8) 0.750000 0.00898(13) Uani 1 2 d S T P . .
Cu1 Cu 0.34763(8) 0.46789(11) 0.60829(5) 0.00667(15) Uani 1 1 d . . . . .
Cu2 Cu 0.25126(8) 0.79949(12) 0.74257(4) 0.00557(16) Uani 1 1 d . . . . .
Cu3 Cu 0.500000 0.56521(18) 0.750000 0.0057(2) Uani 1 2 d S T P . .
P1 P 0.34508(17) 0.4433(2) 0.40384(9) 0.0053(3) Uani 1 1 d . . . . .
O1 O 0.4768(5) 0.4363(8) 0.3709(3) 0.0076(9) Uani 1 1 d . . . . .
O2 O 0.2784(5) 0.2456(7) 0.3659(3) 0.0080(9) Uani 1 1 d . . . . .
O3 O 0.2788(5) 0.6448(7) 0.3765(3) 0.0083(8) Uani 1 1 d . . . . .
O4 O 0.3541(5) 0.4216(7) 0.4959(3) 0.0099(9) Uani 1 1 d . . . . .
O5 O 0.3318(5) 0.5432(6) 0.7191(2) 0.0047(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cs1A Cs1B 0.30(2) 5_676 ?
Cs1A I1 4.0862(3) . ?
Cs1A Cu1 3.8669(8) 5_666 ?
Cs1A Cu1 3.8669(8) 1_565 ?
Cs1A P1 3.6073(16) 1_565 ?
Cs1A P1 3.6073(16) 5_666 ?
Cs1A O1 3.480(5) 1_565 ?
Cs1A O1 3.480(5) 5_666 ?
Cs1A O2 3.552(5) 5_666 ?
Cs1A O2 3.552(5) 1_565 ?
Cs1A O4 3.115(5) 1_565 ?
Cs1A O4 3.115(5) 5_666 ?
Cs1B Cs1B 0.60(4) 5_676 ?
Cs1B P1 3.604(10) 5_666 ?
Cs1B P1 3.636(12) 1_565 ?
Cs1B O1 3.373(14) 5_666 ?
Cs1B O1 3.608(16) 1_565 ?
Cs1B O2 3.472(11) 1_565 ?
Cs1B O2 3.656(12) 5_666 ?
Cs1B O3 3.599(18) 7_566 ?
Cs1B O3 3.569(18) . ?
Cs1B O4 3.113(11) 5_666 ?
Cs1B O4 3.145(12) 1_565 ?
Cs1B O4 3.689(16) 7_566 ?
I1 Cu3 3.1097(12) . ?
Cu1 Cu2 2.9039(11) 4_546 ?
Cu1 Cu3 2.8563(9) . ?
Cu1 O1 2.029(5) 5_666 ?
Cu1 O2 1.990(5) 7_556 ?
Cu1 O4 1.858(4) . ?
Cu1 O5 1.882(4) . ?
Cu2 O2 2.039(4) 6_566 ?
Cu2 O3 1.984(5) 7_566 ?
Cu2 O5 1.896(4) . ?
Cu2 O5 1.912(4) 4_556 ?
Cu3 O1 1.995(5) 5_666 ?
Cu3 O1 1.995(5) 6_566 ?
Cu3 O5 1.892(5) . ?
Cu3 O5 1.892(5) 2_656 ?
P1 O1 1.560(5) . ?
P1 O2 1.565(5) . ?
P1 O3 1.527(5) . ?
P1 O4 1.505(5) . ?

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
Cs1B Cs1A I1 88.5(19) 5_676 . ?
Cs1B Cs1A Cu1 93.5(18) 5_676 5_666 ?
Cs1B Cs1A Cu1 86.5(18) 5_676 1_565 ?
Cs1B Cs1A P1 87(2) 5_676 1_565 ?
Cs1B Cs1A P1 93(2) 5_676 5_666 ?
Cs1B Cs1A O1 113(2) 5_676 5_666 ?
Cs1B Cs1A O1 67(2) 5_676 1_565 ?
Cs1B Cs1A O2 72(2) 5_676 5_666 ?
Cs1B Cs1A O2 108(2) 5_676 1_565 ?
Cs1B Cs1A O4 93.1(19) 5_676 5_666 ?
Cs1B Cs1A O4 86.9(19) 5_676 1_565 ?
Cu1 Cs1A I1 57.426(13) 1_565 . ?
Cu1 Cs1A I1 122.574(13) 5_666 . ?
Cu1 Cs1A Cu1 180.0 1_565 5_666 ?
P1 Cs1A I1 110.23(2) 1_565 . ?
P1 Cs1A I1 69.77(2) 5_666 . ?
P1 Cs1A Cu1 127.19(3) 1_565 5_666 ?
P1 Cs1A Cu1 52.81(3) 5_666 5_666 ?
P1 Cs1A Cu1 52.81(3) 1_565 1_565 ?
P1 Cs1A Cu1 127.19(3) 5_666 1_565 ?
P1 Cs1A P1 180.0 5_666 1_565 ?
O1 Cs1A I1 57.94(8) 5_666 . ?
O1 Cs1A I1 122.06(8) 1_565 . ?
O1 Cs1A Cu1 110.93(8) 5_666 1_565 ?
O1 Cs1A Cu1 110.93(8) 1_565 5_666 ?
O1 Cs1A Cu1 69.07(8) 1_565 1_565 ?
O1 Cs1A Cu1 69.07(8) 5_666 5_666 ?
O1 Cs1A P1 25.34(9) 5_666 5_666 ?
O1 Cs1A P1 154.66(9) 5_666 1_565 ?
O1 Cs1A P1 154.66(9) 1_565 5_666 ?
O1 Cs1A P1 25.34(9) 1_565 1_565 ?
O1 Cs1A O1 180.0 5_666 1_565 ?
O1 Cs1A O2 41.34(11) 5_666 5_666 ?
O1 Cs1A O2 41.34(11) 1_565 1_565 ?
O1 Cs1A O2 138.66(11) 5_666 1_565 ?
O1 Cs1A O2 138.66(11) 1_565 5_666 ?
O2 Cs1A I1 56.91(8) 5_666 . ?
O2 Cs1A I1 123.09(8) 1_565 . ?
O2 Cs1A Cu1 110.64(8) 1_565 5_666 ?
O2 Cs1A Cu1 110.64(8) 5_666 1_565 ?
O2 Cs1A Cu1 69.36(8) 5_666 5_666 ?
O2 Cs1A Cu1 69.36(8) 1_565 1_565 ?
O2 Cs1A P1 154.77(8) 1_565 5_666 ?
O2 Cs1A P1 25.23(8) 5_666 5_666 ?
O2 Cs1A P1 154.77(8) 5_666 1_565 ?
O2 Cs1A P1 25.23(8) 1_565 1_565 ?
O2 Cs1A O2 180.0 5_666 1_565 ?
O4 Cs1A I1 94.24(8) 5_666 . ?
O4 Cs1A I1 85.76(8) 1_565 . ?
O4 Cs1A Cu1 28.33(8) 1_565 1_565 ?
O4 Cs1A Cu1 151.67(8) 1_565 5_666 ?
O4 Cs1A Cu1 151.67(8) 5_666 1_565 ?
O4 Cs1A Cu1 28.33(8) 5_666 5_666 ?
O4 Cs1A P1 155.51(8) 5_666 1_565 ?
O4 Cs1A P1 155.51(8) 1_565 5_666 ?
O4 Cs1A P1 24.49(8) 5_666 5_666 ?
O4 Cs1A P1 24.49(8) 1_565 1_565 ?
O4 Cs1A O1 136.11(12) 5_666 1_565 ?
O4 Cs1A O1 136.11(12) 1_565 5_666 ?
O4 Cs1A O1 43.89(12) 5_666 5_666 ?
O4 Cs1A O1 43.89(12) 1_565 1_565 ?
O4 Cs1A O2 136.51(11) 1_565 5_666 ?
O4 Cs1A O2 43.49(11) 5_666 5_666 ?
O4 Cs1A O2 43.49(11) 1_565 1_565 ?
O4 Cs1A O2 136.51(11) 5_666 1_565 ?
O4 Cs1A O4 180.0 5_666 1_565 ?
Cs1B Cs1B P1 82(2) 5_676 1_565 ?
Cs1B Cs1B P1 88.3(19) 5_676 5_666 ?
Cs1B Cs1B O1 62(2) 5_676 1_565 ?
Cs1B Cs1B O1 109(2) 5_676 5_666 ?
Cs1B Cs1B O2 67.6(19) 5_676 5_666 ?
Cs1B Cs1B O2 103(2) 5_676 1_565 ?
Cs1B Cs1B O3 145(2) 5_676 . ?
Cs1B Cs1B O3 141(2) 5_676 7_566 ?
Cs1B Cs1B O4 81(2) 5_676 1_565 ?
Cs1B Cs1B O4 136(2) 5_676 7_566 ?
Cs1B Cs1B O4 87.6(18) 5_676 5_666 ?
P1 Cs1B P1 170.6(6) 5_666 1_565 ?
P1 Cs1B O1 147.0(6) 5_666 1_565 ?
P1 Cs1B O2 24.88(10) 5_666 5_666 ?
P1 Cs1B O2 146.8(6) 1_565 5_666 ?
P1 Cs1B O4 59.16(17) 1_565 7_566 ?
P1 Cs1B O4 129.5(6) 5_666 7_566 ?
O1 Cs1B P1 25.56(12) 5_666 5_666 ?
O1 Cs1B P1 24.86(13) 1_565 1_565 ?
O1 Cs1B P1 161.2(4) 5_666 1_565 ?
O1 Cs1B O1 171.0(6) 5_666 1_565 ?
O1 Cs1B O2 148.0(7) 5_666 1_565 ?
O1 Cs1B O2 41.13(16) 5_666 5_666 ?
O1 Cs1B O2 129.9(6) 1_565 5_666 ?
O1 Cs1B O3 88.3(5) 5_666 . ?
O1 Cs1B O3 65.6(3) 5_666 7_566 ?
O1 Cs1B O4 83.5(2) 1_565 7_566 ?
O1 Cs1B O4 104.3(5) 5_666 7_566 ?
O2 Cs1B P1 25.30(11) 1_565 1_565 ?
O2 Cs1B P1 161.8(5) 1_565 5_666 ?
O2 Cs1B O1 41.01(17) 1_565 1_565 ?
O2 Cs1B O2 170.9(7) 1_565 5_666 ?
O2 Cs1B O3 65.6(3) 1_565 . ?
O2 Cs1B O3 88.5(3) 1_565 7_566 ?
O2 Cs1B O4 48.13(19) 1_565 7_566 ?
O2 Cs1B O4 138.7(4) 5_666 7_566 ?
O3 Cs1B P1 90.9(3) . 1_565 ?
O3 Cs1B P1 96.1(3) 7_566 1_565 ?
O3 Cs1B P1 91.2(4) 7_566 5_666 ?
O3 Cs1B P1 96.9(4) . 5_666 ?
O3 Cs1B O1 120.9(3) 7_566 1_565 ?
O3 Cs1B O1 99.4(3) . 1_565 ?
O3 Cs1B O2 98.7(3) 7_566 5_666 ?
O3 Cs1B O2 121.7(4) . 5_666 ?
O3 Cs1B O3 73.9(4) . 7_566 ?
O3 Cs1B O4 62.7(3) . 7_566 ?
O3 Cs1B O4 40.4(2) 7_566 7_566 ?
O4 Cs1B P1 153.5(4) 1_565 5_666 ?
O4 Cs1B P1 24.52(12) 5_666 5_666 ?
O4 Cs1B P1 24.29(12) 1_565 1_565 ?
O4 Cs1B P1 153.5(4) 5_666 1_565 ?
O4 Cs1B O1 44.9(2) 5_666 5_666 ?
O4 Cs1B O1 130.9(5) 5_666 1_565 ?
O4 Cs1B O1 139.6(4) 1_565 5_666 ?
O4 Cs1B O1 42.5(2) 1_565 1_565 ?
O4 Cs1B O2 140.3(4) 5_666 1_565 ?
O4 Cs1B O2 131.1(5) 1_565 5_666 ?
O4 Cs1B O2 42.47(17) 5_666 5_666 ?
O4 Cs1B O2 44.11(17) 1_565 1_565 ?
O4 Cs1B O3 107.0(5) 5_666 7_566 ?
O4 Cs1B O3 105.5(4) 1_565 . ?
O4 Cs1B O3 81.8(3) 1_565 7_566 ?
O4 Cs1B O3 83.5(4) 5_666 . ?
O4 Cs1B O4 54.4(2) 1_565 7_566 ?
O4 Cs1B O4 136.6(7) 5_666 7_566 ?
O4 Cs1B O4 169.1(7) 5_666 1_565 ?
Cs1A I1 Cs1A 170.161(15) . 2_656 ?
Cs1A I1 Cs1B 171.74(16) . 6_576 ?
Cs1A I1 Cs1B 167.4(3) . 2_656 ?
Cs1A I1 Cs1B 167.4(3) 2_656 . ?
Cs1A I1 Cs1B 4.2(3) 2_656 6_576 ?
Cs1A I1 Cs1B 4.2(3) 2_656 2_656 ?
Cs1A I1 Cs1B 4.2(3) . . ?
Cs1A I1 Cs1B 4.2(3) . 5_676 ?
Cs1A I1 Cs1B 171.74(16) 2_656 5_676 ?
Cs1B I1 Cs1B 174.8(4) 5_676 6_576 ?
Cs1B I1 Cs1B 165.5(4) . 2_656 ?
Cs1B I1 Cs1B 8.4(6) 6_576 2_656 ?
Cs1B I1 Cs1B 8.4(6) 5_676 . ?
Cs1B I1 Cs1B 168.0(3) 6_576 . ?
Cs1B I1 Cs1B 168.0(3) 5_676 2_656 ?
Cu3 I1 Cs1A 85.081(7) . . ?
Cu3 I1 Cs1A 85.081(7) . 2_656 ?
Cu3 I1 Cs1B 87.4(2) . 6_576 ?
Cu3 I1 Cs1B 87.4(2) . 5_676 ?
Cu3 I1 Cs1B 82.8(2) . 2_656 ?
Cu3 I1 Cs1B 82.8(2) . . ?
Cs1A Cu1 Cs1A 104.479(18) 1_545 3_445 ?
Cs1A Cu1 Cs1B 104.46(14) 1_545 . ?
Cs1A Cu1 Cs1B 105.56(16) 1_545 7_566 ?
Cs1A Cu1 Cs1B 4.4(3) 1_545 1_545 ?
Cs1B Cu1 Cs1A 3.0(3) 7_566 3_445 ?
Cs1B Cu1 Cs1A 107.9(2) 5_666 3_445 ?
Cs1B Cu1 Cs1A 96.33(19) . 3_445 ?
Cs1B Cu1 Cs1A 101.1(2) 1_545 3_445 ?
Cs1B Cu1 Cs1A 4.4(3) 5_666 1_545 ?
Cs1B Cu1 Cs1B 102.31(19) 1_545 7_566 ?
Cs1B Cu1 Cs1B 93.3(4) 7_566 . ?
Cs1B Cu1 Cs1B 108.8(3) 5_666 7_566 ?
Cs1B Cu1 Cs1B 101.0(3) 5_666 . ?
Cs1B Cu1 Cs1B 8.8(6) 5_666 1_545 ?
Cs1B Cu1 Cs1B 107.8(3) 1_545 . ?
Cu2 Cu1 Cs1A 106.37(3) 4_546 1_545 ?
Cu2 Cu1 Cs1A 90.38(3) 4_546 3_445 ?
Cu2 Cu1 Cs1B 145.64(15) 4_546 . ?
Cu2 Cu1 Cs1B 92.7(2) 4_546 7_566 ?
Cu2 Cu1 Cs1B 108.9(2) 4_546 5_666 ?
Cu2 Cu1 Cs1B 103.8(2) 4_546 1_545 ?
Cu3 Cu1 Cs1A 106.65(3) . 1_545 ?
Cu3 Cu1 Cs1A 146.08(3) . 3_445 ?
Cu3 Cu1 Cs1B 88.71(19) . . ?
Cu3 Cu1 Cs1B 104.0(2) . 5_666 ?
Cu3 Cu1 Cs1B 109.23(19) . 1_545 ?
Cu3 Cu1 Cs1B 146.09(14) . 7_566 ?
Cu3 Cu1 Cu2 68.23(3) . 4_546 ?
O1 Cu1 Cs1A 83.30(14) 5_666 1_545 ?
O1 Cu1 Cs1A 154.78(14) 5_666 3_445 ?
O1 Cu1 Cs1B 87.5(3) 5_666 1_545 ?
O1 Cu1 Cs1B 151.8(3) 5_666 7_566 ?
O1 Cu1 Cs1B 58.5(2) 5_666 . ?
O1 Cu1 Cs1B 79.0(3) 5_666 5_666 ?
O1 Cu1 Cu2 110.72(14) 5_666 4_546 ?
O1 Cu1 Cu3 44.31(14) 5_666 . ?
O2 Cu1 Cs1A 83.64(15) 7_556 1_545 ?
O2 Cu1 Cs1A 59.33(15) 7_556 3_445 ?
O2 Cu1 Cs1B 87.9(3) 7_556 5_666 ?
O2 Cu1 Cs1B 62.3(3) 7_556 7_566 ?
O2 Cu1 Cs1B 155.7(2) 7_556 . ?
O2 Cu1 Cs1B 79.4(3) 7_556 1_545 ?
O2 Cu1 Cu2 44.54(13) 7_556 4_546 ?
O2 Cu1 Cu3 111.25(13) 7_556 . ?
O2 Cu1 O1 145.88(19) 7_556 5_666 ?
O4 Cu1 Cs1A 52.72(15) . 1_545 ?
O4 Cu1 Cs1A 70.11(17) . 3_445 ?
O4 Cu1 Cs1B 69.2(2) . 7_566 ?
O4 Cu1 Cs1B 52.8(2) . 1_545 ?
O4 Cu1 Cs1B 70.1(2) . . ?
O4 Cu1 Cs1B 52.8(2) . 5_666 ?
O4 Cu1 Cu2 142.82(16) . 4_546 ?
O4 Cu1 Cu3 141.70(18) . . ?
O4 Cu1 O1 97.9(2) . 5_666 ?
O4 Cu1 O2 99.0(2) . 7_556 ?
O4 Cu1 O5 173.5(2) . . ?
O5 Cu1 Cs1A 133.74(13) . 1_545 ?
O5 Cu1 Cs1A 106.06(15) . 3_445 ?
O5 Cu1 Cs1B 106.8(2) . 7_566 ?
O5 Cu1 Cs1B 105.7(2) . . ?
O5 Cu1 Cs1B 133.6(2) . 1_545 ?
O5 Cu1 Cs1B 133.6(2) . 5_666 ?
O5 Cu1 Cu2 40.44(13) . 4_546 ?
O5 Cu1 Cu3 40.93(15) . . ?
O5 Cu1 O1 83.6(2) . 5_666 ?
O5 Cu1 O2 83.00(19) . 7_556 ?
O2 Cu2 Cu1 43.22(13) 6_566 4_556 ?
O3 Cu2 Cu1 134.37(13) 7_566 4_556 ?
O3 Cu2 O2 177.49(18) 7_566 6_566 ?
O5 Cu2 Cu1 132.60(13) . 4_556 ?
O5 Cu2 Cu1 39.68(12) 4_556 4_556 ?
O5 Cu2 O2 80.98(18) 4_556 6_566 ?
O5 Cu2 O2 91.64(18) . 6_566 ?
O5 Cu2 O3 96.51(18) 4_556 7_566 ?
O5 Cu2 O3 90.87(18) . 7_566 ?
O5 Cu2 O5 172.27(10) . 4_556 ?
Cu1 Cu3 I1 102.49(3) 2_656 . ?
Cu1 Cu3 I1 102.49(3) . . ?
Cu1 Cu3 Cu1 155.02(5) 2_656 . ?
O1 Cu3 I1 90.27(15) 6_566 . ?
O1 Cu3 I1 90.27(15) 5_666 . ?
O1 Cu3 Cu1 45.25(15) 6_566 2_656 ?
O1 Cu3 Cu1 134.58(15) 5_666 2_656 ?
O1 Cu3 Cu1 134.58(15) 6_566 . ?
O1 Cu3 Cu1 45.25(15) 5_666 . ?
O1 Cu3 O1 179.5(3) 6_566 5_666 ?
O5 Cu3 I1 94.23(12) . . ?
O5 Cu3 I1 94.23(12) 2_656 . ?
O5 Cu3 Cu1 136.59(13) 2_656 . ?
O5 Cu3 Cu1 40.68(13) 2_656 2_656 ?
O5 Cu3 Cu1 136.59(13) . 2_656 ?
O5 Cu3 Cu1 40.68(13) . . ?
O5 Cu3 O1 84.3(2) 2_656 6_566 ?
O5 Cu3 O1 95.7(2) 2_656 5_666 ?
O5 Cu3 O1 95.7(2) . 6_566 ?
O5 Cu3 O1 84.3(2) . 5_666 ?
O5 Cu3 O5 171.5(2) 2_656 . ?
Cs1A P1 Cs1A 108.67(4) 1_545 . ?
Cs1A P1 Cs1A 108.71(4) 1_545 3_445 ?
Cs1A P1 Cs1A 98.35(3) 3_445 . ?
Cs1A P1 Cs1B 110.0(2) 1_545 7_566 ?
Cs1A P1 Cs1B 4.7(3) 1_545 1_545 ?
Cs1A P1 Cs1B 109.57(15) 1_545 . ?
Cs1B P1 Cs1A 4.7(3) 5_666 1_545 ?
Cs1B P1 Cs1A 95.7(2) . 3_445 ?
Cs1B P1 Cs1A 112.5(3) 1_545 . ?
Cs1B P1 Cs1A 2.6(2) . . ?
Cs1B P1 Cs1A 104.7(3) 5_666 . ?
Cs1B P1 Cs1A 105.1(3) 1_545 3_445 ?
Cs1B P1 Cs1A 95.3(2) 7_566 . ?
Cs1B P1 Cs1A 3.0(2) 7_566 3_445 ?
Cs1B P1 Cs1A 112.3(3) 5_666 3_445 ?
Cs1B P1 Cs1B 9.4(6) 5_666 1_545 ?
Cs1B P1 Cs1B 105.8(3) 5_666 . ?
Cs1B P1 Cs1B 92.7(4) 7_566 . ?
Cs1B P1 Cs1B 106.48(19) 1_545 7_566 ?
Cs1B P1 Cs1B 113.3(3) 1_545 . ?
Cs1B P1 Cs1B 113.4(4) 5_666 7_566 ?
O1 P1 Cs1A 176.1(2) . 3_445 ?
O1 P1 Cs1A 77.75(19) . . ?
O1 P1 Cs1A 72.74(19) . 1_545 ?
O1 P1 Cs1B 76.6(3) . 1_545 ?
O1 P1 Cs1B 68.9(3) . 5_666 ?
O1 P1 Cs1B 173.1(3) . 7_566 ?
O1 P1 Cs1B 80.4(3) . . ?
O1 P1 O2 105.3(3) . . ?
O2 P1 Cs1A 175.6(2) . . ?
O2 P1 Cs1A 78.6(2) . 3_445 ?
O2 P1 Cs1A 75.42(19) . 1_545 ?
O2 P1 Cs1B 81.7(3) . 7_566 ?
O2 P1 Cs1B 71.5(3) . 1_545 ?
O2 P1 Cs1B 79.4(3) . 5_666 ?
O2 P1 Cs1B 173.6(3) . . ?
O3 P1 Cs1A 67.1(2) . 3_445 ?
O3 P1 Cs1A 171.20(18) . 1_545 ?
O3 P1 Cs1A 65.3(2) . . ?
O3 P1 Cs1B 169.3(3) . 5_666 ?
O3 P1 Cs1B 64.2(3) . . ?
O3 P1 Cs1B 65.4(3) . 7_566 ?
O3 P1 Cs1B 170.7(3) . 1_545 ?
O3 P1 O1 110.9(3) . . ?
O3 P1 O2 110.4(3) . . ?
O4 P1 Cs1A 59.09(19) . 1_545 ?
O4 P1 Cs1A 69.8(2) . 3_445 ?
O4 P1 Cs1A 72.3(2) . . ?
O4 P1 Cs1B 71.2(3) . . ?
O4 P1 Cs1B 68.8(3) . 7_566 ?
O4 P1 Cs1B 59.2(3) . 5_666 ?
O4 P1 Cs1B 59.3(2) . 1_545 ?
O4 P1 O1 108.5(3) . . ?
O4 P1 O2 109.2(3) . . ?
O4 P1 O3 112.2(3) . . ?
Cs1A O1 Cs1B 4.4(3) 1_545 1_545 ?
Cs1B O1 Cs1A 4.7(3) 5_666 1_545 ?
Cs1B O1 Cs1B 9.0(6) 5_666 1_545 ?
Cu1 O1 Cs1A 95.35(17) 5_666 1_545 ?
Cu1 O1 Cs1B 90.7(4) 5_666 5_666 ?
Cu1 O1 Cs1B 99.7(3) 5_666 1_545 ?
Cu3 O1 Cs1A 125.7(2) 5_666 1_545 ?
Cu3 O1 Cs1B 126.2(3) 5_666 5_666 ?
Cu3 O1 Cs1B 124.9(3) 5_666 1_545 ?
Cu3 O1 Cu1 90.4(2) 5_666 5_666 ?
P1 O1 Cs1A 81.9(2) . 1_545 ?
P1 O1 Cs1B 78.6(3) . 1_545 ?
P1 O1 Cs1B 85.5(3) . 5_666 ?
P1 O1 Cu1 144.6(3) . 5_666 ?
P1 O1 Cu3 119.8(3) . 5_666 ?
Cs1A O2 Cs1B 4.5(3) 1_545 5_666 ?
Cs1B O2 Cs1A 4.7(3) 1_545 1_545 ?
Cs1B O2 Cs1B 9.1(7) 1_545 5_666 ?
Cu1 O2 Cs1A 91.86(16) 7_556 1_545 ?
Cu1 O2 Cs1B 87.2(4) 7_556 1_545 ?
Cu1 O2 Cs1B 96.3(4) 7_556 5_666 ?
Cu1 O2 Cu2 92.23(19) 7_556 6_565 ?
Cu2 O2 Cs1A 127.7(2) 6_565 1_545 ?
Cu2 O2 Cs1B 127.6(3) 6_565 1_545 ?
Cu2 O2 Cs1B 127.5(3) 6_565 5_666 ?
P1 O2 Cs1A 79.3(2) . 1_545 ?
P1 O2 Cs1B 83.2(4) . 1_545 ?
P1 O2 Cs1B 75.7(3) . 5_666 ?
P1 O2 Cu1 141.1(3) . 7_556 ?
P1 O2 Cu2 123.2(3) . 6_565 ?
Cs1B O3 Cs1B 106.1(4) . 7_566 ?
Cu2 O3 Cs1B 118.9(3) 7_566 7_566 ?
Cu2 O3 Cs1B 121.1(3) 7_566 . ?
P1 O3 Cs1B 93.2(3) . . ?
P1 O3 Cs1B 91.9(3) . 7_566 ?
P1 O3 Cu2 119.4(3) . 7_566 ?
Cs1A O4 Cs1B 131.1(3) 1_545 7_566 ?
Cs1A O4 Cs1B 128.2(3) 1_545 . ?
Cs1A O4 Cs1B 5.4(4) 1_545 1_545 ?
Cs1B O4 Cs1A 5.5(4) 5_666 1_545 ?
Cs1B O4 Cs1B 125.7(2) 1_545 7_566 ?
Cs1B O4 Cs1B 100.6(4) 7_566 . ?
Cs1B O4 Cs1B 133.6(6) 1_545 . ?
Cs1B O4 Cs1B 122.7(3) 5_666 . ?
Cs1B O4 Cs1B 136.6(7) 5_666 7_566 ?
Cs1B O4 Cs1B 10.9(7) 5_666 1_545 ?
Cu1 O4 Cs1A 98.96(18) . 1_545 ?
Cu1 O4 Cs1B 82.8(2) . 7_566 ?
Cu1 O4 Cs1B 82.2(2) . . ?
Cu1 O4 Cs1B 98.8(3) . 5_666 ?
Cu1 O4 Cs1B 99.1(3) . 1_545 ?
P1 O4 Cs1A 96.4(2) . 1_545 ?
P1 O4 Cs1B 96.3(3) . 5_666 ?
P1 O4 Cs1B 88.8(3) . 7_566 ?
P1 O4 Cs1B 86.5(3) . . ?
P1 O4 Cs1B 96.4(3) . 1_545 ?
P1 O4 Cu1 164.5(3) . . ?
Cu1 O5 Cu2 118.3(2) . . ?
Cu1 O5 Cu2 99.88(19) . 4_546 ?
Cu1 O5 Cu3 98.4(2) . . ?
Cu2 O5 Cu2 113.4(2) . 4_546 ?
Cu3 O5 Cu2 116.3(2) . 4_546 ?
Cu3 O5 Cu2 109.8(2) . . ?

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
Cs1A Cu1 O4 Cs1A -127.56(16) 3_445 . . 1_545 ?
Cs1A Cu1 O4 Cs1B -5.6(4) 1_545 . . 5_666 ?
Cs1A Cu1 O4 Cs1B 3.0(3) 3_445 . . 7_566 ?
Cs1A Cu1 O4 Cs1B 104.8(2) 3_445 . . . ?
Cs1A Cu1 O4 Cs1B -133.1(4) 3_445 . . 5_666 ?
Cs1A Cu1 O4 Cs1B -127.6(3) 1_545 . . . ?
Cs1A Cu1 O4 Cs1B -122.1(4) 3_445 . . 1_545 ?
Cs1A Cu1 O4 Cs1B 130.6(3) 1_545 . . 7_566 ?
Cs1A Cu1 O4 Cs1B 5.5(4) 1_545 . . 1_545 ?
Cs1A Cu1 O4 P1 60.8(14) 3_445 . . . ?
Cs1A Cu1 O4 P1 -171.7(15) 1_545 . . . ?
Cs1A Cu1 O5 Cu2 70.90(18) 3_445 . . 4_546 ?
Cs1A Cu1 O5 Cu2 -52.6(3) 3_445 . . . ?
Cs1A Cu1 O5 Cu2 177.99(11) 1_545 . . . ?
Cs1A Cu1 O5 Cu2 -58.6(3) 1_545 . . 4_546 ?
Cs1A Cu1 O5 Cu3 -170.41(11) 3_445 . . . ?
Cs1A Cu1 O5 Cu3 60.1(2) 1_545 . . . ?
Cs1A P1 O1 Cs1A 114.23(8) . . . 1_545 ?
Cs1A P1 O1 Cs1B -3.0(2) 1_545 . . 5_666 ?
Cs1A P1 O1 Cs1B 117.0(2) . . . 1_545 ?
Cs1A P1 O1 Cs1B 2.8(2) 1_545 . . 1_545 ?
Cs1A P1 O1 Cs1B 111.3(3) . . . 5_666 ?
Cs1A P1 O1 Cu1 -87.9(5) 1_545 . . 5_666 ?
Cs1A P1 O1 Cu1 26.4(5) . . . 5_666 ?
Cs1A P1 O1 Cu3 126.7(3) 1_545 . . 5_666 ?
Cs1A P1 O1 Cu3 -119.1(3) . . . 5_666 ?
Cs1A P1 O2 Cs1A -112.98(6) 3_445 . . 1_545 ?
Cs1A P1 O2 Cs1B 2.7(2) 1_545 . . 1_545 ?
Cs1A P1 O2 Cs1B -115.6(2) 3_445 . . 5_666 ?
Cs1A P1 O2 Cs1B -2.6(2) 1_545 . . 5_666 ?
Cs1A P1 O2 Cs1B -110.3(2) 3_445 . . 1_545 ?
Cs1A P1 O2 Cu1 79.6(5) 1_545 . . 7_556 ?
Cs1A P1 O2 Cu1 -33.4(5) 3_445 . . 7_556 ?
Cs1A P1 O2 Cu2 118.7(3) 3_445 . . 6_565 ?
Cs1A P1 O2 Cu2 -128.3(4) 1_545 . . 6_565 ?
Cs1A P1 O3 Cs1B -108.8(3) . . . 7_566 ?
Cs1A P1 O3 Cs1B 109.0(3) 3_445 . . . ?
Cs1A P1 O3 Cs1B -2.6(2) . . . . ?
Cs1A P1 O3 Cs1B 2.8(2) 3_445 . . 7_566 ?
Cs1A P1 O3 Cu2 126.2(4) . . . 7_566 ?
Cs1A P1 O3 Cu2 -122.2(4) 3_445 . . 7_566 ?
Cs1A P1 O4 Cs1A -125.61(17) . . . 1_545 ?
Cs1A P1 O4 Cs1A 128.18(17) 3_445 . . 1_545 ?
Cs1A P1 O4 Cs1B -131.1(4) . . . 1_545 ?
Cs1A P1 O4 Cs1B 133.7(4) 3_445 . . 5_666 ?
Cs1A P1 O4 Cs1B 2.46(19) . . . . ?
Cs1A P1 O4 Cs1B -131.2(3) 1_545 . . 7_566 ?
Cs1A P1 O4 Cs1B 122.7(4) 3_445 . . 1_545 ?
Cs1A P1 O4 Cs1B 128.1(3) 1_545 . . . ?
Cs1A P1 O4 Cs1B -5.5(4) 1_545 . . 1_545 ?
Cs1A P1 O4 Cs1B -103.8(2) 3_445 . . . ?
Cs1A P1 O4 Cs1B 5.5(4) 1_545 . . 5_666 ?
Cs1A P1 O4 Cs1B -3.1(3) 3_445 . . 7_566 ?
Cs1A P1 O4 Cs1B -120.1(4) . . . 5_666 ?
Cs1A P1 O4 Cs1B 103.2(3) . . . 7_566 ?
Cs1A P1 O4 Cu1 171.7(15) 1_545 . . . ?
Cs1A P1 O4 Cu1 -60.1(14) 3_445 . . . ?
Cs1A P1 O4 Cu1 46.1(14) . . . . ?
Cs1B Cu1 O4 Cs1A 5.6(4) 5_666 . . 1_545 ?
Cs1B Cu1 O4 Cs1A 127.6(3) . . . 1_545 ?
Cs1B Cu1 O4 Cs1A -5.5(4) 1_545 . . 1_545 ?
Cs1B Cu1 O4 Cs1A -130.6(3) 7_566 . . 1_545 ?
Cs1B Cu1 O4 Cs1B 122.1(3) . . . 5_666 ?
Cs1B Cu1 O4 Cs1B -122.1(3) 5_666 . . . ?
Cs1B Cu1 O4 Cs1B 136.1(7) 5_666 . . 7_566 ?
Cs1B Cu1 O4 Cs1B 101.8(4) 7_566 . . . ?
Cs1B Cu1 O4 Cs1B -136.1(7) 7_566 . . 5_666 ?
Cs1B Cu1 O4 Cs1B -11.1(8) 1_545 . . 5_666 ?
Cs1B Cu1 O4 Cs1B -101.8(4) . . . 7_566 ?
Cs1B Cu1 O4 Cs1B 11.1(8) 5_666 . . 1_545 ?
Cs1B Cu1 O4 Cs1B -133.1(6) 1_545 . . . ?
Cs1B Cu1 O4 Cs1B -125.1(2) 7_566 . . 1_545 ?
Cs1B Cu1 O4 Cs1B 133.1(6) . . . 1_545 ?
Cs1B Cu1 O4 Cs1B 125.1(2) 1_545 . . 7_566 ?
Cs1B Cu1 O4 P1 -44.0(14) . . . . ?
Cs1B Cu1 O4 P1 -177.2(16) 1_545 . . . ?
Cs1B Cu1 O4 P1 -166.1(16) 5_666 . . . ?
Cs1B Cu1 O4 P1 57.8(14) 7_566 . . . ?
Cs1B Cu1 O5 Cu2 -64.7(5) 5_666 . . 4_546 ?
Cs1B Cu1 O5 Cu2 -49.5(4) 7_566 . . . ?
Cs1B Cu1 O5 Cu2 49.0(3) . . . . ?
Cs1B Cu1 O5 Cu2 73.9(3) 7_566 . . 4_546 ?
Cs1B Cu1 O5 Cu2 -52.5(5) 1_545 . . 4_546 ?
Cs1B Cu1 O5 Cu2 172.5(2) . . . 4_546 ?
Cs1B Cu1 O5 Cu2 -176.0(4) 1_545 . . . ?
Cs1B Cu1 O5 Cu2 171.9(4) 5_666 . . . ?
Cs1B Cu1 O5 Cu3 -68.9(2) . . . . ?
Cs1B Cu1 O5 Cu3 -167.4(3) 7_566 . . . ?
Cs1B Cu1 O5 Cu3 54.0(5) 5_666 . . . ?
Cs1B Cu1 O5 Cu3 66.2(5) 1_545 . . . ?
Cs1B P1 O1 Cs1A 3.0(2) 5_666 . . 1_545 ?
Cs1B P1 O1 Cs1A -2.8(2) 1_545 . . 1_545 ?
Cs1B P1 O1 Cs1A 114.11(18) . . . 1_545 ?
Cs1B P1 O1 Cs1B 111.1(3) . . . 5_666 ?
Cs1B P1 O1 Cs1B 5.8(5) 5_666 . . 1_545 ?
Cs1B P1 O1 Cs1B 116.9(3) . . . 1_545 ?
Cs1B P1 O1 Cs1B -5.8(5) 1_545 . . 5_666 ?
Cs1B P1 O1 Cu1 26.3(5) . . . 5_666 ?
Cs1B P1 O1 Cu1 -84.9(6) 5_666 . . 5_666 ?
Cs1B P1 O1 Cu1 -90.7(5) 1_545 . . 5_666 ?
Cs1B P1 O1 Cu3 129.7(4) 5_666 . . 5_666 ?
Cs1B P1 O1 Cu3 -119.2(3) . . . 5_666 ?
Cs1B P1 O1 Cu3 123.9(4) 1_545 . . 5_666 ?
Cs1B P1 O2 Cs1A 2.6(2) 5_666 . . 1_545 ?
Cs1B P1 O2 Cs1A -113.26(18) 7_566 . . 1_545 ?
Cs1B P1 O2 Cs1A -2.7(2) 1_545 . . 1_545 ?
Cs1B P1 O2 Cs1B 5.3(5) 5_666 . . 1_545 ?
Cs1B P1 O2 Cs1B -115.9(4) 7_566 . . 5_666 ?
Cs1B P1 O2 Cs1B -110.6(2) 7_566 . . 1_545 ?
Cs1B P1 O2 Cs1B -5.3(5) 1_545 . . 5_666 ?
Cs1B P1 O2 Cu1 -33.7(5) 7_566 . . 7_556 ?
Cs1B P1 O2 Cu1 76.9(5) 1_545 . . 7_556 ?
Cs1B P1 O2 Cu1 82.2(5) 5_666 . . 7_556 ?
Cs1B P1 O2 Cu2 -125.7(4) 5_666 . . 6_565 ?
Cs1B P1 O2 Cu2 -131.0(4) 1_545 . . 6_565 ?
Cs1B P1 O2 Cu2 118.4(4) 7_566 . . 6_565 ?
Cs1B P1 O3 Cs1B 106.2(4) 7_566 . . . ?
Cs1B P1 O3 Cs1B -106.2(4) . . . 7_566 ?
Cs1B P1 O3 Cs1B -86.4(18) 5_666 . . 7_566 ?
Cs1B P1 O3 Cs1B 20(2) 5_666 . . . ?
Cs1B P1 O3 Cu2 148.5(18) 5_666 . . 7_566 ?
Cs1B P1 O3 Cu2 -125.0(4) 7_566 . . 7_566 ?
Cs1B P1 O3 Cu2 128.8(4) . . . 7_566 ?
Cs1B P1 O4 Cs1A -128.1(3) . . . 1_545 ?
Cs1B P1 O4 Cs1A 5.5(4) 1_545 . . 1_545 ?
Cs1B P1 O4 Cs1A -5.5(4) 5_666 . . 1_545 ?
Cs1B P1 O4 Cs1A 131.2(3) 7_566 . . 1_545 ?
Cs1B P1 O4 Cs1B -136.8(7) 5_666 . . 7_566 ?
Cs1B P1 O4 Cs1B 100.7(4) . . . 7_566 ?
Cs1B P1 O4 Cs1B 125.8(2) 7_566 . . 1_545 ?
Cs1B P1 O4 Cs1B -133.5(6) . . . 1_545 ?
Cs1B P1 O4 Cs1B -122.5(3) . . . 5_666 ?
Cs1B P1 O4 Cs1B 11.0(7) 1_545 . . 5_666 ?
Cs1B P1 O4 Cs1B 122.5(3) 5_666 . . . ?
Cs1B P1 O4 Cs1B -125.8(2) 1_545 . . 7_566 ?
Cs1B P1 O4 Cs1B 133.5(6) 1_545 . . . ?
Cs1B P1 O4 Cs1B -11.0(7) 5_666 . . 1_545 ?
Cs1B P1 O4 Cs1B -100.7(4) 7_566 . . . ?
Cs1B P1 O4 Cs1B 136.8(7) 7_566 . . 5_666 ?
Cs1B P1 O4 Cu1 166.2(16) 5_666 . . . ?
Cs1B P1 O4 Cu1 43.6(14) . . . . ?
Cs1B P1 O4 Cu1 -57.1(14) 7_566 . . . ?
Cs1B P1 O4 Cu1 177.2(16) 1_545 . . . ?
I1 Cu3 O5 Cu1 104.28(14) . . . . ?
I1 Cu3 O5 Cu2 -19.89(19) . . . . ?
I1 Cu3 O5 Cu2 -150.27(19) . . . 4_546 ?
Cu1 Cu2 O5 Cu1 165.46(12) 4_556 . . . ?
Cu1 Cu2 O5 Cu2 49.0(3) 4_556 . . 4_546 ?
Cu1 Cu2 O5 Cu3 -82.9(2) 4_556 . . . ?
Cu1 Cu3 O5 Cu1 -142.54(12) 2_656 . . . ?
Cu1 Cu3 O5 Cu2 105.4(3) . . . 4_546 ?
Cu1 Cu3 O5 Cu2 -37.1(3) 2_656 . . 4_546 ?
Cu1 Cu3 O5 Cu2 93.3(2) 2_656 . . . ?
Cu1 Cu3 O5 Cu2 -124.2(3) . . . . ?
Cu2 Cu1 O4 Cs1A -65.3(3) 4_546 . . 1_545 ?
Cu2 Cu1 O4 Cs1B -59.8(5) 4_546 . . 1_545 ?
Cu2 Cu1 O4 Cs1B 167.1(3) 4_546 . . . ?
Cu2 Cu1 O4 Cs1B 65.3(4) 4_546 . . 7_566 ?
Cu2 Cu1 O4 Cs1B -70.9(5) 4_546 . . 5_666 ?
Cu2 Cu1 O4 P1 123.0(13) 4_546 . . . ?
Cu2 Cu1 O5 Cu2 -123.4(4) 4_546 . . . ?
Cu2 Cu1 O5 Cu3 118.7(3) 4_546 . . . ?
Cu3 Cu1 O4 Cs1A 67.5(3) . . . 1_545 ?
Cu3 Cu1 O4 Cs1B -60.1(3) . . . . ?
Cu3 Cu1 O4 Cs1B -161.9(3) . . . 7_566 ?
Cu3 Cu1 O4 Cs1B 61.9(5) . . . 5_666 ?
Cu3 Cu1 O4 Cs1B 73.0(5) . . . 1_545 ?
Cu3 Cu1 O4 P1 -104.2(14) . . . . ?
Cu3 Cu1 O5 Cu2 117.9(3) . . . . ?
Cu3 Cu1 O5 Cu2 -118.7(3) . . . 4_546 ?
O1 Cu1 O4 Cs1A 75.34(19) 5_666 . . 1_545 ?
O1 Cu1 O4 Cs1B 69.8(4) 5_666 . . 5_666 ?
O1 Cu1 O4 Cs1B -52.3(2) 5_666 . . . ?
O1 Cu1 O4 Cs1B 80.8(4) 5_666 . . 1_545 ?
O1 Cu1 O4 Cs1B -154.1(3) 5_666 . . 7_566 ?
O1 Cu1 O4 P1 -96.3(14) 5_666 . . . ?
O1 Cu1 O5 Cu2 103.7(3) 5_666 . . . ?
O1 Cu1 O5 Cu2 -132.9(2) 5_666 . . 4_546 ?
O1 Cu1 O5 Cu3 -14.21(19) 5_666 . . . ?
O1 Cu3 O5 Cu1 14.43(19) 5_666 . . . ?
O1 Cu3 O5 Cu1 -165.0(2) 6_566 . . . ?
O1 Cu3 O5 Cu2 -59.6(3) 6_566 . . 4_546 ?
O1 Cu3 O5 Cu2 119.9(3) 5_666 . . 4_546 ?
O1 Cu3 O5 Cu2 -109.7(2) 5_666 . . . ?
O1 Cu3 O5 Cu2 70.8(2) 6_566 . . . ?
O1 P1 O2 Cs1A 67.1(2) . . . 1_545 ?
O1 P1 O2 Cs1B 64.5(3) . . . 5_666 ?
O1 P1 O2 Cs1B 69.8(3) . . . 1_545 ?
O1 P1 O2 Cu1 146.7(5) . . . 7_556 ?
O1 P1 O2 Cu2 -61.2(4) . . . 6_565 ?
O1 P1 O3 Cs1B -173.6(3) . . . 7_566 ?
O1 P1 O3 Cs1B -67.4(3) . . . . ?
O1 P1 O3 Cu2 61.4(4) . . . 7_566 ?
O1 P1 O4 Cs1A -55.6(3) . . . 1_545 ?
O1 P1 O4 Cs1B 72.5(3) . . . . ?
O1 P1 O4 Cs1B -50.1(5) . . . 5_666 ?
O1 P1 O4 Cs1B 173.2(3) . . . 7_566 ?
O1 P1 O4 Cs1B -61.1(5) . . . 1_545 ?
O1 P1 O4 Cu1 116.1(14) . . . . ?
O2 Cu1 O4 Cs1A -74.9(2) 7_556 . . 1_545 ?
O2 Cu1 O4 Cs1B 157.5(3) 7_556 . . . ?
O2 Cu1 O4 Cs1B 55.7(3) 7_556 . . 7_566 ?
O2 Cu1 O4 Cs1B -69.4(4) 7_556 . . 1_545 ?
O2 Cu1 O4 Cs1B -80.4(4) 7_556 . . 5_666 ?
O2 Cu1 O4 P1 113.5(14) 7_556 . . . ?
O2 Cu1 O5 Cu2 15.7(2) 7_556 . . 4_546 ?
O2 Cu1 O5 Cu2 -107.8(3) 7_556 . . . ?
O2 Cu1 O5 Cu3 134.3(2) 7_556 . . . ?
O2 Cu2 O5 Cu1 -179.1(3) 6_566 . . . ?
O2 Cu2 O5 Cu2 64.5(3) 6_566 . . 4_546 ?
O2 Cu2 O5 Cu3 -67.4(2) 6_566 . . . ?
O2 P1 O1 Cs1A -69.0(2) . . . 1_545 ?
O2 P1 O1 Cs1B -66.2(3) . . . 1_545 ?
O2 P1 O1 Cs1B -72.0(3) . . . 5_666 ?
O2 P1 O1 Cu1 -156.9(5) . . . 5_666 ?
O2 P1 O1 Cu3 57.7(3) . . . 5_666 ?
O2 P1 O3 Cs1B 70.1(3) . . . 7_566 ?
O2 P1 O3 Cs1B 176.3(3) . . . . ?
O2 P1 O3 Cu2 -54.9(4) . . . 7_566 ?
O2 P1 O4 Cs1A 58.7(3) . . . 1_545 ?
O2 P1 O4 Cs1B 64.2(5) . . . 5_666 ?
O2 P1 O4 Cs1B 53.2(5) . . . 1_545 ?
O2 P1 O4 Cs1B -173.2(3) . . . . ?
O2 P1 O4 Cs1B -72.5(4) . . . 7_566 ?
O2 P1 O4 Cu1 -129.6(14) . . . . ?
O3 Cu2 O5 Cu1 0.9(3) 7_566 . . . ?
O3 Cu2 O5 Cu2 -115.5(3) 7_566 . . 4_546 ?
O3 Cu2 O5 Cu3 112.5(2) 7_566 . . . ?
O3 P1 O1 Cs1A 171.5(2) . . . 1_545 ?
O3 P1 O1 Cs1B 168.6(3) . . . 5_666 ?
O3 P1 O1 Cs1B 174.4(3) . . . 1_545 ?
O3 P1 O1 Cu1 83.7(5) . . . 5_666 ?
O3 P1 O1 Cu3 -61.8(4) . . . 5_666 ?
O3 P1 O2 Cs1A -173.1(2) . . . 1_545 ?
O3 P1 O2 Cs1B -170.4(3) . . . 1_545 ?
O3 P1 O2 Cs1B -175.7(3) . . . 5_666 ?
O3 P1 O2 Cu1 -93.5(5) . . . 7_556 ?
O3 P1 O2 Cu2 58.6(4) . . . 6_565 ?
O3 P1 O4 Cs1A -178.5(2) . . . 1_545 ?
O3 P1 O4 Cs1B -173.0(5) . . . 5_666 ?
O3 P1 O4 Cs1B 50.2(4) . . . 7_566 ?
O3 P1 O4 Cs1B -50.5(3) . . . . ?
O3 P1 O4 Cs1B 176.0(4) . . . 1_545 ?
O3 P1 O4 Cu1 -6.8(15) . . . . ?
O4 P1 O1 Cs1A 47.8(2) . . . 1_545 ?
O4 P1 O1 Cs1B 44.9(3) . . . 5_666 ?
O4 P1 O1 Cs1B 50.6(3) . . . 1_545 ?
O4 P1 O1 Cu1 -40.0(6) . . . 5_666 ?
O4 P1 O1 Cu3 174.5(3) . . . 5_666 ?
O4 P1 O2 Cs1A -49.2(3) . . . 1_545 ?
O4 P1 O2 Cs1B -51.9(3) . . . 5_666 ?
O4 P1 O2 Cs1B -46.5(4) . . . 1_545 ?
O4 P1 O2 Cu1 30.4(6) . . . 7_556 ?
O4 P1 O2 Cu2 -177.6(3) . . . 6_565 ?
O4 P1 O3 Cs1B 54.2(4) . . . . ?
O4 P1 O3 Cs1B -52.0(4) . . . 7_566 ?
O4 P1 O3 Cu2 -177.0(3) . . . 7_566 ?

_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 3.289
_oxdiff_exptl_absorpt_empirical_full_min 0.476
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.582(2) 2124 5453 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.418(2) 0 5453 nmt -0.4962 1.4946 -0.0004 -0.5046 -0.4960 -0.0001 0.0956
-0.0954 0.9998

_twin_special_details            
;
Component 2 rotated by -119.7773° 
around [-0.00 -0.00 1.00] (reciprocal) or [0.06 0.00 1.00] (direct)
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_vki_340_00
_database_code_depnum_ccdc_archive 'CCDC 2450797'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-05-13 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_audit_creation_date             2025-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '6(I0.167), Cu5 O10 V2, K'
_chemical_formula_sum            'Cu5 I K O10 V2'
_chemical_formula_weight         745.58
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'K3 I3 Cu15 V6 O30'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           157
_space_group_name_H-M_alt        'P 3 1 m'
_space_group_name_Hall           'P 3 -2'
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'

_cell_length_a                   11.1063(2)
_cell_length_b                   11.1063(2)
_cell_length_c                   8.39360(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     896.64(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    15936
_cell_measurement_temperature    340.0(1)
_cell_measurement_theta_max      41.5920
_cell_measurement_theta_min      2.4060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.184
_exptl_absorpt_correction_T_max  0.475
_exptl_absorpt_correction_T_min  0.217
_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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1029
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
-2 3 12 0.0439
-10 -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

_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.082
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
8.4393 6.8572 2.4282 0.5666 -0.8223 0.0533
9.5510 5.7874 -1.7224 0.5200 -0.7529 0.4033
2.3636 -3.4680 -11.5281 -0.1724 0.2548 0.9515
-7.6706 -7.0413 -4.0390 -0.5647 0.8202 0.0921
-2.4915 3.3831 11.5345 0.1650 -0.2441 -0.9556
-9.5285 -5.8491 1.5477 -0.5234 0.7579 -0.3893
-13.1845 13.9032 0.0849 -0.8003 -0.5521 -0.2338
-9.2941 12.2570 -6.8270 -0.7558 -0.5193 0.3988
1.3783 2.6202 -11.4312 -0.2342 -0.1580 0.9593
13.3330 -13.5848 -1.4181 0.7723 0.5332 0.3454
-0.7953 -3.2222 11.3912 0.2686 0.1818 -0.9460
2.0758 0.0075 11.6953 0.4462 -0.1600 -0.8805
14.7329 -2.8762 0.8246 0.9084 -0.3198 0.2694
-2.7167 0.1221 -11.6057 -0.4822 0.1727 0.8589
-14.7410 2.8808 -0.7396 -0.9065 0.3191 -0.2763
-5.4363 9.6305 9.3145 -0.0782 -0.5818 -0.8095
-2.3910 14.5492 0.9732 -0.1294 -0.9907 -0.0413
0.6034 11.9858 -4.9875 -0.1117 -0.8655 0.4882
5.4275 -9.7067 -9.2715 0.0789 0.5874 0.8054
1.8934 -14.4063 0.1031 0.1291 0.9901 -0.0553
-2.6337 -8.0172 8.3536 0.0790 0.6218 -0.7792
-8.9116 15.4803 1.4429 -0.5082 -0.8302 -0.2291
-7.0874 15.2019 -2.7983 -0.5153 -0.8437 0.1502
8.4721 -15.6375 -0.1150 0.5185 0.8477 0.1120
9.4141 -13.0579 -6.0229 0.4102 0.6678 0.6211

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0265
_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            49634
_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         41.946
_diffrn_reflns_theta_min         2.117
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      340.0(1)
_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      0.0599447000
_diffrn_orient_matrix_UB_12      -0.0008860000
_diffrn_orient_matrix_UB_13      0.0275107000
_diffrn_orient_matrix_UB_21      -0.0356375000
_diffrn_orient_matrix_UB_22      -0.0734624000
_diffrn_orient_matrix_UB_23      -0.0073099000
_diffrn_orient_matrix_UB_31      0.0239907000
_diffrn_orient_matrix_UB_32      0.0064228000
_diffrn_orient_matrix_UB_33      -0.0795511000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                3670
_reflns_number_total             4380
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         1.873
_refine_diff_density_min         -1.544
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(4)
_refine_ls_extinction_coef       0.0078(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         4380
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.102
_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)+(0.0423P)²+0.2911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0870
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.53(4)
 0.47(4)
2. Uiso/Uaniso restraints and constraints
Uanis(O1A) = Uanis(O1B)
3. 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)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.440(2) 0.0288(12) Uani 0.82(8) 6 d S T P . .
I1B I 1.0000 1.0000 0.482(8) 0.027(4) Uani 0.18(8) 6 d S T P . .
I1C I 0.3333 0.6667 0.5416(19) 0.0280(11) Uani 0.56(5) 3 d S T P . .
I1D I 0.3333 0.6667 0.492(3) 0.032(2) Uani 0.44(5) 3 d S T P . .
Cu1A Cu 0.34987(9) 0.34987(9) 0.7682(2) 0.0230(3) Uani 1 2 d S T P . .
Cu1B Cu 0.68590(12) 0.68590(12) 0.2249(2) 0.01837(19) Uani 1 2 d S T P . .
Cu2A Cu 0.50906(9) 0.50906(9) 0.4939(2) 0.01343(14) Uani 1 2 d S T P . .
Cu2B Cu 0.83775(10) 0.66626(7) 0.4971(2) 0.01380(10) Uani 1 1 d . . . . .
V1A V 0.34234(9) 0.34234(9) 0.1892(3) 0.0104(2) Uani 1 2 d S T P . .
V1B V 0.67682(10) 0.67682(10) 0.8037(3) 0.0102(2) Uani 1 2 d S T P . .
K1A K 1.0000 1.0000 0.8478(12) 0.069(2) Uani 0.779(16) 6 d S T P . .
K1B K 1.0000 1.0000 0.028(3) 0.055(6) Uani 0.221(16) 6 d S T P . .
K1C K 0.3035(15) 0.640(2) 0.116(2) 0.086(6) Uani 0.232(9) 1 d . . P . .
K1D K 0.3333 0.6667 0.011(3) 0.117(12) Uani 0.31(3) 3 d S T P . .
O1A O 0.3445(5) 0.3445(5) -0.0161(11) 0.0237(6) Uani 1 2 d S T P . .
O1B O 0.6823(5) 0.6823(5) 0.9954(10) 0.0237(6) Uani 1 2 d S T P . .
O2A O 0.3476(5) 0.1982(6) 0.2601(7) 0.0196(9) Uani 1 1 d . . . . .
O2B O 0.4877(7) 0.4877(7) 0.2600(10) 0.0249(15) Uani 1 2 d S T P . .
O2C O 0.5284(6) 0.5284(6) 0.7357(8) 0.0192(11) Uani 1 2 d S T P . .
O2D O 0.8265(5) 0.6804(4) 0.7359(7) 0.0169(9) Uani 1 1 d . . . . .
O3A O 0.3429(4) 0.3429(4) 0.5380(9) 0.0099(11) Uani 1 2 d S T P . .
O3B O 0.6762(4) 0.6762(4) 0.4486(10) 0.0106(11) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.9029(19) . ?
Cu1A Cu2B 2.9628(19) 5_565 ?
Cu1A Cu2B 2.9628(19) 2_655 ?
Cu1A O1A 1.812(9) 1_556 ?
Cu1A O2C 2.002(7) . ?
Cu1A O2D 2.132(6) 5_565 ?
Cu1A O2D 2.132(6) 2_655 ?
Cu1A O3A 1.933(7) . ?
Cu1B Cu2A 2.9921(19) . ?
Cu1B Cu2B 2.9118(19) . ?
Cu1B Cu2B 2.9118(19) 4 ?
Cu1B O1B 1.927(8) 1_554 ?
Cu1B O2A 2.062(6) 6_665 ?
Cu1B O2A 2.062(6) 3_665 ?
Cu1B O2B 2.220(8) . ?
Cu1B O3B 1.881(8) . ?
Cu2A O2B 1.977(8) . ?
Cu2A O2C 2.041(7) . ?
Cu2A O3A 1.882(5) . ?
Cu2A O3B 1.895(5) . ?
Cu2B Cu1A 2.9628(19) 3_665 ?
Cu2B O2A 2.006(6) 3_665 ?
Cu2B O2D 2.019(6) . ?
Cu2B O3A 1.886(3) 3_665 ?
Cu2B O3B 1.896(3) . ?
V1A O1A 1.723(9) . ?
V1A O2A 1.736(6) 4 ?
V1A O2A 1.736(6) . ?
V1A O2B 1.721(8) . ?
V1B O1B 1.610(9) . ?
V1B O2C 1.744(6) . ?
V1B O2D 1.739(5) 4 ?
V1B O2D 1.739(6) . ?
O1A Cu1A 1.812(9) 1_554 ?
O1B Cu1B 1.927(8) 1_556 ?
O2A Cu1B 2.062(6) 2_655 ?
O2A Cu2B 2.006(6) 2_655 ?
O2D Cu1A 2.132(6) 3_665 ?
O3A Cu2B 1.886(3) 2_655 ?
O3A Cu2B 1.886(3) 5_565 ?
O3B Cu2B 1.896(3) 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
Cu2A Cu1A Cu2B 67.23(5) . 5_565 ?
Cu2A Cu1A Cu2B 67.23(5) . 2_655 ?
Cu2B Cu1A Cu2B 63.57(5) 2_655 5_565 ?
O1A Cu1A Cu2A 144.36(18) 1_556 . ?
O1A Cu1A Cu2B 139.07(12) 1_556 5_565 ?
O1A Cu1A Cu2B 139.07(12) 1_556 2_655 ?
O1A Cu1A O2C 99.7(3) 1_556 . ?
O1A Cu1A O2D 96.1(2) 1_556 2_655 ?
O1A Cu1A O2D 96.1(2) 1_556 5_565 ?
O1A Cu1A O3A 175.8(2) 1_556 . ?
O2C Cu1A Cu2A 44.64(19) . . ?
O2C Cu1A Cu2B 104.86(17) . 5_565 ?
O2C Cu1A Cu2B 104.86(17) . 2_655 ?
O2C Cu1A O2D 125.90(14) . 2_655 ?
O2C Cu1A O2D 125.90(14) . 5_565 ?
O2D Cu1A Cu2A 105.68(15) 2_655 . ?
O2D Cu1A Cu2A 105.68(15) 5_565 . ?
O2D Cu1A Cu2B 95.31(15) 5_565 2_655 ?
O2D Cu1A Cu2B 95.31(15) 2_655 5_565 ?
O2D Cu1A Cu2B 42.94(16) 5_565 5_565 ?
O2D Cu1A Cu2B 42.94(16) 2_655 2_655 ?
O2D Cu1A O2D 103.0(2) 5_565 2_655 ?
O3A Cu1A Cu2A 39.82(15) . . ?
O3A Cu1A Cu2B 38.57(8) . 2_655 ?
O3A Cu1A Cu2B 38.57(8) . 5_565 ?
O3A Cu1A O2C 84.5(3) . . ?
O3A Cu1A O2D 81.29(17) . 2_655 ?
O3A Cu1A O2D 81.29(18) . 5_565 ?
Cu2B Cu1B Cu2A 64.76(5) . . ?
Cu2B Cu1B Cu2A 64.76(5) 4 . ?
Cu2B Cu1B Cu2B 69.01(6) 4 . ?
O1B Cu1B Cu2A 137.79(19) 1_554 . ?
O1B Cu1B Cu2B 142.15(8) 1_554 . ?
O1B Cu1B Cu2B 142.15(8) 1_554 4 ?
O1B Cu1B O2A 98.65(18) 1_554 3_665 ?
O1B Cu1B O2A 98.65(18) 1_554 6_665 ?
O1B Cu1B O2B 96.4(3) 1_554 . ?
O2A Cu1B Cu2A 97.12(15) 3_665 . ?
O2A Cu1B Cu2A 97.12(15) 6_665 . ?
O2A Cu1B Cu2B 43.52(17) 3_665 . ?
O2A Cu1B Cu2B 108.80(17) 6_665 . ?
O2A Cu1B Cu2B 43.52(17) 6_665 4 ?
O2A Cu1B Cu2B 108.80(17) 3_665 4 ?
O2A Cu1B O2A 135.2(3) 6_665 3_665 ?
O2A Cu1B O2B 109.34(14) 3_665 . ?
O2A Cu1B O2B 109.34(14) 6_665 . ?
O2B Cu1B Cu2A 41.4(2) . . ?
O2B Cu1B Cu2B 98.39(17) . . ?
O2B Cu1B Cu2B 98.39(17) . 4 ?
O3B Cu1B Cu2A 37.74(16) . . ?
O3B Cu1B Cu2B 39.75(8) . 4 ?
O3B Cu1B Cu2B 39.75(8) . . ?
O3B Cu1B O1B 175.5(2) . 1_554 ?
O3B Cu1B O2A 82.95(18) . 3_665 ?
O3B Cu1B O2A 82.95(18) . 6_665 ?
O3B Cu1B O2B 79.1(2) . . ?
Cu1A Cu2A Cu1B 176.50(7) . . ?
O2B Cu2A Cu1A 135.6(2) . . ?
O2B Cu2A Cu1B 47.9(2) . . ?
O2B Cu2A O2C 179.2(4) . . ?
O2C Cu2A Cu1A 43.58(19) . . ?
O2C Cu2A Cu1B 132.9(2) . . ?
O3A Cu2A Cu1A 41.1(2) . . ?
O3A Cu2A Cu1B 142.4(3) . . ?
O3A Cu2A O2B 94.5(3) . . ?
O3A Cu2A O2C 84.7(3) . . ?
O3A Cu2A O3B 179.8(5) . . ?
O3B Cu2A Cu1A 139.1(3) . . ?
O3B Cu2A Cu1B 37.4(3) . . ?
O3B Cu2A O2B 85.3(4) . . ?
O3B Cu2A O2C 95.5(3) . . ?
Cu1B Cu2B Cu1A 178.27(6) . 3_665 ?
O2A Cu2B Cu1A 133.47(18) 3_665 3_665 ?
O2A Cu2B Cu1B 45.08(17) 3_665 . ?
O2A Cu2B O2D 179.5(3) 3_665 . ?
O2D Cu2B Cu1A 46.01(16) . 3_665 ?
O2D Cu2B Cu1B 135.43(17) . . ?
O3A Cu2B Cu1A 39.7(2) 3_665 3_665 ?
O3A Cu2B Cu1B 138.7(3) 3_665 . ?
O3A Cu2B O2A 94.0(3) 3_665 3_665 ?
O3A Cu2B O2D 85.5(3) 3_665 . ?
O3A Cu2B O3B 178.1(5) 3_665 . ?
O3B Cu2B Cu1A 142.2(3) . 3_665 ?
O3B Cu2B Cu1B 39.4(3) . . ?
O3B Cu2B O2A 84.1(3) . 3_665 ?
O3B Cu2B O2D 96.4(3) . . ?
O1A V1A O2A 110.4(2) . . ?
O1A V1A O2A 110.4(2) . 4 ?
O2A V1A O2A 111.7(4) . 4 ?
O2B V1A O1A 109.4(3) . . ?
O2B V1A O2A 107.4(3) . 4 ?
O2B V1A O2A 107.4(3) . . ?
O1B V1B O2C 111.3(3) . . ?
O1B V1B O2D 108.0(2) . 4 ?
O1B V1B O2D 108.0(2) . . ?
O2D V1B O2C 110.8(2) . . ?
O2D V1B O2C 110.8(2) 4 . ?
O2D V1B O2D 107.9(3) . 4 ?
V1A O1A Cu1A 178.9(4) . 1_554 ?
V1B O1B Cu1B 179.0(4) . 1_556 ?
Cu2B O2A Cu1B 91.4(2) 2_655 2_655 ?
V1A O2A Cu1B 149.8(3) . 2_655 ?
V1A O2A Cu2B 116.2(3) . 2_655 ?
Cu2A O2B Cu1B 90.7(3) . . ?
V1A O2B Cu1B 152.2(5) . . ?
V1A O2B Cu2A 117.1(4) . . ?
Cu1A O2C Cu2A 91.8(3) . . ?
V1B O2C Cu1A 153.1(4) . . ?
V1B O2C Cu2A 115.2(4) . . ?
Cu2B O2D Cu1A 91.0(2) . 3_665 ?
V1B O2D Cu1A 152.1(4) . 3_665 ?
V1B O2D Cu2B 114.7(3) . . ?
Cu2A O3A Cu1A 99.1(3) . . ?
Cu2A O3A Cu2B 119.03(19) . 2_655 ?
Cu2A O3A Cu2B 119.03(19) . 5_565 ?
Cu2B O3A Cu1A 101.7(3) 2_655 . ?
Cu2B O3A Cu1A 101.7(3) 5_565 . ?
Cu2B O3A Cu2B 111.6(3) 5_565 2_655 ?
Cu1B O3B Cu2A 104.8(3) . . ?
Cu1B O3B Cu2B 100.9(3) . 4 ?
Cu1B O3B Cu2B 100.9(3) . . ?
Cu2A O3B Cu2B 113.1(2) . 4 ?
Cu2A O3B Cu2B 113.1(2) . . ?
Cu2B O3B Cu2B 120.9(3) 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 108.9(4) . . . 5_565 ?
Cu1A Cu2A O3A Cu2B -108.9(4) . . . 2_655 ?
Cu1A Cu2A O3B Cu1B 180.000(1) . . . . ?
Cu1A Cu2A O3B Cu2B 71.0(4) . . . . ?
Cu1A Cu2A O3B Cu2B -71.0(4) . . . 4 ?
Cu1A Cu2B O3B Cu1B 178.83(8) 3_665 . . . ?
Cu1A Cu2B O3B Cu2A -69.7(5) 3_665 . . . ?
Cu1A Cu2B O3B Cu2B 69.0(5) 3_665 . . 4 ?
Cu1B Cu2A O3A Cu1A 180.000(0) . . . . ?
Cu1B Cu2A O3A Cu2B -71.1(4) . . . 5_565 ?
Cu1B Cu2A O3A Cu2B 71.1(4) . . . 2_655 ?
Cu1B Cu2A O3B Cu2B -109.0(4) . . . . ?
Cu1B Cu2A O3B Cu2B 109.0(4) . . . 4 ?
Cu1B Cu2B O3B Cu2A 111.4(5) . . . . ?
Cu1B Cu2B O3B Cu2B -109.8(5) . . . 4 ?
Cu2A Cu1B O3B Cu2B 117.64(16) . . . . ?
Cu2A Cu1B O3B Cu2B -117.64(16) . . . 4 ?
Cu2B Cu1B O3B Cu2A -117.64(16) . . . . ?
Cu2B Cu1B O3B Cu2A 117.64(16) 4 . . . ?
Cu2B Cu1B O3B Cu2B -124.7(3) 4 . . . ?
Cu2B Cu1B O3B Cu2B 124.7(3) . . . 4 ?
O1A V1A O2A Cu1B -22.5(6) . . . 2_655 ?
O1A V1A O2A Cu2B -176.3(2) . . . 2_655 ?
O1A V1A O2B Cu1B 0.000(1) . . . . ?
O1A V1A O2B Cu2A 180.000(0) . . . . ?
O1B V1B O2C Cu1A 0.000(1) . . . . ?
O1B V1B O2C Cu2A 180.000(1) . . . . ?
O1B V1B O2D Cu1A 21.5(6) . . . 3_665 ?
O1B V1B O2D Cu2B 177.6(3) . . . . ?
O2A Cu1B O3B Cu2A -111.33(13) 3_665 . . . ?
O2A Cu1B O3B Cu2A 111.33(13) 6_665 . . . ?
O2A Cu1B O3B Cu2B 6.3(2) 3_665 . . . ?
O2A Cu1B O3B Cu2B -6.3(2) 6_665 . . 4 ?
O2A Cu1B O3B Cu2B -131.0(2) 6_665 . . . ?
O2A Cu1B O3B Cu2B 131.0(2) 3_665 . . 4 ?
O2A Cu2B O3B Cu1B -6.5(2) 3_665 . . . ?
O2A Cu2B O3B Cu2A 105.0(4) 3_665 . . . ?
O2A Cu2B O3B Cu2B -116.3(5) 3_665 . . 4 ?
O2A V1A O2A Cu1B 100.8(7) 4 . . 2_655 ?
O2A V1A O2A Cu2B -53.0(4) 4 . . 2_655 ?
O2A V1A O2B Cu1B 119.9(3) . . . . ?
O2A V1A O2B Cu1B -119.9(3) 4 . . . ?
O2A V1A O2B Cu2A -60.1(3) . . . . ?
O2A V1A O2B Cu2A 60.1(3) 4 . . . ?
O2B Cu1B O3B Cu2A 0.000(0) . . . . ?
O2B Cu1B O3B Cu2B -117.64(16) . . . 4 ?
O2B Cu1B O3B Cu2B 117.64(16) . . . . ?
O2B Cu2A O3A Cu1A 180.0 . . . . ?
O2B Cu2A O3A Cu2B 71.1(4) . . . 2_655 ?
O2B Cu2A O3A Cu2B -71.1(4) . . . 5_565 ?
O2B Cu2A O3B Cu1B 0.000(0) . . . . ?
O2B Cu2A O3B Cu2B -109.0(4) . . . . ?
O2B Cu2A O3B Cu2B 109.0(4) . . . 4 ?
O2B V1A O2A Cu1B -141.7(5) . . . 2_655 ?
O2B V1A O2A Cu2B 64.5(4) . . . 2_655 ?
O2C Cu2A O3A Cu1A 0.000(0) . . . . ?
O2C Cu2A O3A Cu2B 108.9(4) . . . 5_565 ?
O2C Cu2A O3A Cu2B -108.9(4) . . . 2_655 ?
O2C Cu2A O3B Cu1B 180.000(0) . . . . ?
O2C Cu2A O3B Cu2B 71.0(4) . . . . ?
O2C Cu2A O3B Cu2B -71.0(4) . . . 4 ?
O2C V1B O2D Cu1A -100.6(7) . . . 3_665 ?
O2C V1B O2D Cu2B 55.5(4) . . . . ?
O2D Cu2B O3B Cu1B 173.5(2) . . . . ?
O2D Cu2B O3B Cu2A -75.1(4) . . . . ?
O2D Cu2B O3B Cu2B 63.6(5) . . . 4 ?
O2D V1B O2C Cu1A -120.1(3) 4 . . . ?
O2D V1B O2C Cu1A 120.1(3) . . . . ?
O2D V1B O2C Cu2A -59.9(3) . . . . ?
O2D V1B O2C Cu2A 59.9(3) 4 . . . ?
O2D V1B O2D Cu1A 138.0(4) 4 . . 3_665 ?
O2D V1B O2D Cu2B -66.0(4) 4 . . . ?

_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 1.763
_oxdiff_exptl_absorpt_empirical_full_min 0.626
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.53(4)
2 0.47(4)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_vcsbr_140_00
_database_code_depnum_ccdc_archive 'CCDC 2450896'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-05-13 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_audit_creation_date             2025-02-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br Cs1 Cu5 O10 V2'
_chemical_formula_sum            'Br Cs Cu5 O10 V2'
_chemical_formula_weight         792.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs1 Br1 Cu5 V2 O10'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'
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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'

_cell_length_a                   6.38580(10)
_cell_length_b                   6.38580(10)
_cell_length_c                   8.3842(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     296.089(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    11453
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      41.7600
_cell_measurement_theta_min      2.4600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.753
_exptl_absorpt_correction_T_max  0.398
_exptl_absorpt_correction_T_min  0.060
_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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             361
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.0766
9 -6 0 0.1096
0 8 0 0.0876
2 -9 0 0.0718
-7 -2 0 0.1062
-8 8 0 0.0688
0 0 -12 0.0513
0 0 12 0.0513
7 -6 6 0.0867
1 6 6 0.0835
3 -6 8 0.0675
-2 -4 10 0.0819

_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.103
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
0.9999 -0.9957 0.0035 0.0088 -0.0101 0.1273
8.7213 -6.2910 0.2386 -0.0911 0.1375 0.9863
-0.1631 7.8757 -0.1134 -0.4873 0.7653 -0.4205
2.2040 -8.6604 0.1595 0.4227 -0.6651 0.6156
-6.8821 -1.5828 -0.0964 0.4846 -0.7566 -0.4390
-7.8233 7.7680 -0.2438 -0.0522 0.0869 -0.9948
0.2150 -0.1982 -11.8179 0.8428 0.5382 0.0091
-0.2150 0.1982 11.8179 -0.8428 -0.5382 -0.0091
7.1016 -6.2837 5.9744 -0.4116 -0.2657 0.8718
0.5176 6.4665 5.9380 -0.8654 0.4107 -0.2870
2.5831 -6.4706 8.1629 -0.3084 -0.7813 0.5427
-1.5952 -3.5774 9.5583 -0.3646 -0.9279 0.0786

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16341
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.780
_diffrn_reflns_theta_min         2.429
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140(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 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00  85.00   0.50    1.00    --   34.02-133.00  -1.00  136
  2  ω    -63.00  39.00   0.50    1.00    --  -34.18  91.00 179.00  204
  3  ω    -23.00  67.00   0.50    1.00    --   34.02 -99.00-180.00  180
  4  ω     11.00  36.00   0.50    1.00    --   34.02  77.00 120.00   50
  5  ω     11.00 107.00   0.50    1.00    --   34.02  77.00-120.00  192
  6  ω    -17.00   8.00   0.50    1.00    --  -34.18   8.00-142.00   50
  7  ω     44.00  70.00   0.50    1.00    --   34.02 178.00 150.00   52
  8  ω     26.00  65.00   0.50    1.00    --   34.02  38.00  30.00   78
  9  ω     33.00 102.00   0.50    1.00    --   34.02  77.00 -90.00  138
 10  ω     42.00 107.00   0.50    1.00    --   34.02 178.00 120.00  130
 11  ω     13.00  67.00   0.50    1.00    --   34.02  73.00   6.00  108
 12  ω   -106.00 -19.00   0.50    1.00    --  -34.18 -57.00 120.00  174
 13  ω    -82.00 -56.00   0.50    1.00    --  -34.18 137.00-116.00   52
 14  ω     72.00 102.00   0.50    1.00    --   34.02  57.00 120.00   60
 15  ω      3.00  28.00   0.50    1.00    --   34.02  96.00-159.11   50
 16  ω     14.00  40.00   0.50    1.00    --   34.02  77.00  60.00   52
 17  ω     71.00 106.00   0.50    1.00    --   34.02  77.00  60.00   70
 18  ω      3.00  28.00   0.50    1.00    --   34.02  95.00 112.17   50
 19  ω    -28.00  -2.00   0.50    1.00    --   34.02 -19.00   0.00   52
 20  ω     22.00  61.00   0.50    1.00    --   34.02  57.00 120.00   78
 21  ω     20.00  89.00   0.50    1.00    --   34.02-137.00-178.00  138
 22  ω    -27.00  41.00   0.50    1.00    --  -34.18  19.00 -90.00  136
;
_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      -0.0546926000
_diffrn_orient_matrix_UB_12      -0.0640351000
_diffrn_orient_matrix_UB_13      -0.0712351000
_diffrn_orient_matrix_UB_21      0.0879537000
_diffrn_orient_matrix_UB_22      0.0983404000
_diffrn_orient_matrix_UB_23      -0.0455885000
_diffrn_orient_matrix_UB_31      0.0756858000
_diffrn_orient_matrix_UB_32      -0.0517990000
_diffrn_orient_matrix_UB_33      0.0014718000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                761
_reflns_number_total             810
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         2.164
_refine_diff_density_min         -2.275
_refine_diff_density_rms         0.227
_refine_ls_extinction_coef       0.026(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   1.111
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         810
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.111
_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)+(0.0310P)²+0.5838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0652
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(Cs1A)=0.08333*(1-FVAR(2))
 Sof(Cs1B)=0.08333*FVAR(2)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cs1A Cs 1.0000 1.0000 1.0000 0.057(5) Uani 0.54(5) 12 d S T P . .
Cs1B Cs 1.0000 1.0000 0.9394(8) 0.0227(16) Uani 0.23(3) 6 d S T P . .
Br1 Br 1.0000 1.0000 0.5000 0.01634(11) Uani 1 12 d S T P . .
Cu1 Cu 0.3333 0.6667 0.22880(5) 0.00916(9) Uani 1 6 d S T P . .
Cu2 Cu 0.0000 0.5000 0.5000 0.00918(9) Uani 1 4 d S T P . .
V1 V 0.3333 0.6667 0.80608(6) 0.00456(9) Uani 1 6 d S T P . .
O1 O 0.3333 0.6667 1.0050(3) 0.0111(4) Uani 1 6 d S T P . .
O2 O 0.0374(3) 0.51868(14) 0.73725(18) 0.0131(3) Uani 1 2 d S T P . .
O3 O 0.3333 0.6667 0.4562(3) 0.0051(3) Uani 1 6 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cs1A Cs1B 0.508(7) . ?
Cs1A Cs1B 0.508(7) 7_777 ?
Cs1A V1 4.0294(2) 7_777 ?
Cs1A V1 4.0294(2) 1_655 ?
Cs1A V1 4.0294(2) 7_677 ?
Cs1A V1 4.0294(2) . ?
Cs1A O1 3.68709(8) 1_665 ?
Cs1A O1 3.68708(7) . ?
Cs1A O1 3.68706(7) 1_655 ?
Cs1A O1 3.68709(7) 7_777 ?
Cs1A O1 3.68709(7) 7_667 ?
Cs1A O1 3.68706(6) 7_677 ?
Cs1B Cs1B 1.015(14) 7_777 ?
Cs1B Br1 3.684(7) . ?
Cs1B O1 3.7162(9) 7_667 ?
Cs1B O1 3.7162(9) 7_677 ?
Cs1B O1 3.7162(9) 7_777 ?
Cs1B O2 3.621(3) 3_665 ?
Cs1B O2 3.621(3) 1_665 ?
Cs1B O2 3.621(3) 2_775 ?
Cs1B O2 3.621(3) 1_655 ?
Cs1B O2 3.621(3) 3_565 ?
Cs1B O2 3.621(3) 2_665 ?
Br1 Cs1A 4.19210(11) 1_554 ?
Br1 Cs1B 3.684(7) 7_776 ?
Cu1 Cs1A 4.15604(18) 1_454 ?
Cu1 Cs1B 3.947(3) 7_666 ?
Cu1 Cs1B 3.947(3) 7_676 ?
Cu1 Cs1B 3.947(3) 7_776 ?
Cu1 Cu2 2.9272(3) 3_565 ?
Cu1 Cu2 2.9272(3) . ?
Cu1 Cu2 2.9272(3) 2_665 ?
Cu1 O1 1.877(2) 1_554 ?
Cu1 O2 2.0697(15) 8_556 ?
Cu1 O2 2.0697(15) 9_666 ?
Cu1 O2 2.0697(15) 7_566 ?
Cu1 O3 1.907(2) . ?
Cu2 Cu1 2.9272(3) 7_566 ?
Cu2 O2 1.9998(15) . ?
Cu2 O2 1.9998(15) 7_566 ?
Cu2 O3 1.8796(4) 7_566 ?
Cu2 O3 1.8796(4) . ?
V1 Cs1A 4.0294(2) 1_445 ?
V1 Cs1A 4.0294(2) 1_455 ?
V1 Cs1B 3.853(2) 1_455 ?
V1 Cs1B 4.260(4) 7_677 ?
V1 Cs1B 4.260(4) 7_777 ?
V1 Cs1B 3.853(2) 1_445 ?
V1 O1 1.667(2) . ?
V1 O2 1.7356(16) . ?
V1 O2 1.7355(16) 3_565 ?
V1 O2 1.7356(15) 2_665 ?
O1 Cs1A 3.68708(7) 1_455 ?
O1 Cs1A 3.68708(7) 1_445 ?
O1 Cs1B 3.7162(9) 7_677 ?
O1 Cs1B 3.7162(10) 7_667 ?
O1 Cs1B 3.7275(11) 1_455 ?
O1 Cs1B 3.7162(10) 7_777 ?
O1 Cs1B 3.7275(11) 1_445 ?
O1 Cu1 1.877(2) 1_556 ?
O2 Cs1B 3.621(3) 1_445 ?
O2 Cs1B 3.621(3) 1_455 ?
O2 Cu1 2.0697(15) 7_566 ?
O3 Cu2 1.8796(4) 2_665 ?
O3 Cu2 1.8797(4) 3_565 ?

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
Cs1B Cs1A Cs1B 180.0 . 7_777 ?
Cs1B Cs1A V1 66.203(6) . 1_655 ?
Cs1B Cs1A V1 66.203(10) . . ?
Cs1B Cs1A V1 113.797(10) . 7_777 ?
Cs1B Cs1A V1 113.797(6) 7_777 1_655 ?
Cs1B Cs1A V1 113.797(6) . 7_677 ?
Cs1B Cs1A V1 113.797(10) 7_777 . ?
Cs1B Cs1A V1 66.203(6) 7_777 7_677 ?
Cs1B Cs1A V1 66.203(10) 7_777 7_777 ?
Cs1B Cs1A O1 89.35(4) . 7_677 ?
Cs1B Cs1A O1 89.35(4) . 7_667 ?
Cs1B Cs1A O1 90.65(4) . . ?
Cs1B Cs1A O1 89.35(4) 7_777 1_665 ?
Cs1B Cs1A O1 89.35(4) 7_777 1_655 ?
Cs1B Cs1A O1 90.65(4) 7_777 7_777 ?
Cs1B Cs1A O1 89.35(4) 7_777 . ?
Cs1B Cs1A O1 90.65(4) 7_777 7_677 ?
Cs1B Cs1A O1 90.65(4) 7_777 7_667 ?
Cs1B Cs1A O1 90.65(4) . 1_655 ?
Cs1B Cs1A O1 90.65(4) . 1_665 ?
Cs1B Cs1A O1 89.35(4) . 7_777 ?
V1 Cs1A V1 180.0 7_677 1_655 ?
V1 Cs1A V1 104.820(7) 1_655 . ?
V1 Cs1A V1 75.180(7) 7_677 . ?
V1 Cs1A V1 104.820(7) 7_677 7_777 ?
V1 Cs1A V1 180.0 . 7_777 ?
V1 Cs1A V1 75.180(7) 1_655 7_777 ?
O1 Cs1A V1 155.56(4) 7_677 1_655 ?
O1 Cs1A V1 155.56(4) . 7_777 ?
O1 Cs1A V1 117.517(16) 7_667 7_677 ?
O1 Cs1A V1 24.44(4) 1_655 1_655 ?
O1 Cs1A V1 117.517(16) 7_777 7_677 ?
O1 Cs1A V1 117.517(16) . 1_655 ?
O1 Cs1A V1 117.517(16) 7_677 7_777 ?
O1 Cs1A V1 62.483(16) 7_667 1_655 ?
O1 Cs1A V1 62.484(16) 1_665 7_777 ?
O1 Cs1A V1 117.517(16) 1_665 1_655 ?
O1 Cs1A V1 155.56(4) 7_777 . ?
O1 Cs1A V1 62.483(16) 7_777 1_655 ?
O1 Cs1A V1 62.483(16) 1_665 7_677 ?
O1 Cs1A V1 24.44(4) 7_677 7_677 ?
O1 Cs1A V1 62.483(16) 1_655 7_777 ?
O1 Cs1A V1 155.56(4) 1_655 7_677 ?
O1 Cs1A V1 117.516(16) 7_667 7_777 ?
O1 Cs1A V1 62.483(16) . 7_677 ?
O1 Cs1A V1 24.44(4) 7_777 7_777 ?
O1 Cs1A V1 62.483(16) 7_667 . ?
O1 Cs1A V1 117.517(16) 1_665 . ?
O1 Cs1A V1 62.483(16) 7_677 . ?
O1 Cs1A V1 117.517(16) 1_655 . ?
O1 Cs1A V1 24.44(4) . . ?
O1 Cs1A O1 60.012(2) 1_655 7_667 ?
O1 Cs1A O1 180.00(7) 7_677 1_655 ?
O1 Cs1A O1 119.987(2) 1_655 . ?
O1 Cs1A O1 60.013(2) 7_677 . ?
O1 Cs1A O1 60.013(2) . 7_667 ?
O1 Cs1A O1 119.988(2) 7_677 7_777 ?
O1 Cs1A O1 119.987(2) 7_667 7_777 ?
O1 Cs1A O1 119.988(2) 1_655 1_665 ?
O1 Cs1A O1 60.013(2) 1_665 7_777 ?
O1 Cs1A O1 119.987(2) . 1_665 ?
O1 Cs1A O1 119.988(2) 7_677 7_667 ?
O1 Cs1A O1 60.012(2) 1_655 7_777 ?
O1 Cs1A O1 180.00(7) 7_667 1_665 ?
O1 Cs1A O1 180.0 . 7_777 ?
O1 Cs1A O1 60.012(2) 7_677 1_665 ?
Cs1A Cs1B Cs1B 0.000(4) . 7_777 ?
Cs1A Cs1B Br1 180.0 . . ?
Cs1A Cs1B O1 82.79(11) . 7_677 ?
Cs1A Cs1B O1 82.79(11) . 7_777 ?
Cs1A Cs1B O1 82.79(11) . 7_667 ?
Cs1A Cs1B O2 117.92(10) . 3_665 ?
Cs1A Cs1B O2 117.92(10) . 1_655 ?
Cs1A Cs1B O2 117.92(10) . 2_775 ?
Cs1A Cs1B O2 117.92(10) . 3_565 ?
Cs1A Cs1B O2 117.92(10) . 2_665 ?
Cs1A Cs1B O2 117.92(10) . 1_665 ?
Cs1B Cs1B Br1 180.0 7_777 . ?
Cs1B Cs1B O1 82.79(12) 7_777 7_777 ?
Cs1B Cs1B O1 82.79(11) 7_777 7_667 ?
Cs1B Cs1B O1 82.79(11) 7_777 7_677 ?
Cs1B Cs1B O2 117.92(10) 7_777 3_565 ?
Cs1B Cs1B O2 117.92(10) 7_777 2_775 ?
Cs1B Cs1B O2 117.92(10) 7_777 1_655 ?
Cs1B Cs1B O2 117.92(10) 7_777 1_665 ?
Cs1B Cs1B O2 117.92(10) 7_777 3_665 ?
Cs1B Cs1B O2 117.92(10) 7_777 2_665 ?
Br1 Cs1B O1 97.21(11) . 7_677 ?
Br1 Cs1B O1 97.21(11) . 7_667 ?
Br1 Cs1B O1 97.21(11) . 7_777 ?
O1 Cs1B O1 118.45(5) 7_777 7_667 ?
O1 Cs1B O1 118.45(5) 7_677 7_667 ?
O1 Cs1B O1 118.45(5) 7_677 7_777 ?
O2 Cs1B Br1 62.08(10) 1_665 . ?
O2 Cs1B Br1 62.08(10) 3_665 . ?
O2 Cs1B Br1 62.08(10) 3_565 . ?
O2 Cs1B Br1 62.08(10) 2_775 . ?
O2 Cs1B Br1 62.08(10) 1_655 . ?
O2 Cs1B Br1 62.08(10) 2_665 . ?
O2 Cs1B O1 47.89(4) 3_565 7_677 ?
O2 Cs1B O1 90.12(5) 3_665 7_667 ?
O2 Cs1B O1 147.64(14) 1_665 7_667 ?
O2 Cs1B O1 47.89(4) 1_665 7_677 ?
O2 Cs1B O1 47.89(4) 3_665 7_777 ?
O2 Cs1B O1 90.12(5) 2_665 7_677 ?
O2 Cs1B O1 147.63(13) 2_775 7_667 ?
O2 Cs1B O1 90.12(5) 2_775 7_677 ?
O2 Cs1B O1 90.12(5) 1_655 7_777 ?
O2 Cs1B O1 147.64(14) 1_655 7_677 ?
O2 Cs1B O1 90.12(5) 3_565 7_667 ?
O2 Cs1B O1 147.64(13) 3_665 7_677 ?
O2 Cs1B O1 47.89(4) 2_665 7_667 ?
O2 Cs1B O1 147.64(14) 3_565 7_777 ?
O2 Cs1B O1 47.89(4) 1_655 7_667 ?
O2 Cs1B O1 90.12(5) 1_665 7_777 ?
O2 Cs1B O1 47.89(4) 2_775 7_777 ?
O2 Cs1B O1 147.63(13) 2_665 7_777 ?
O2 Cs1B O2 123.7(2) 3_565 3_665 ?
O2 Cs1B O2 99.86(13) 3_565 2_775 ?
O2 Cs1B O2 99.86(13) 3_565 1_655 ?
O2 Cs1B O2 46.09(7) 1_655 3_665 ?
O2 Cs1B O2 58.72(8) 2_665 1_655 ?
O2 Cs1B O2 46.09(7) 1_665 2_775 ?
O2 Cs1B O2 46.09(7) 3_565 2_665 ?
O2 Cs1B O2 123.7(2) 2_665 2_775 ?
O2 Cs1B O2 123.7(2) 1_665 1_655 ?
O2 Cs1B O2 99.86(13) 1_665 2_665 ?
O2 Cs1B O2 58.72(8) 3_565 1_665 ?
O2 Cs1B O2 99.86(13) 2_665 3_665 ?
O2 Cs1B O2 99.86(13) 2_775 1_655 ?
O2 Cs1B O2 58.72(8) 2_775 3_665 ?
O2 Cs1B O2 99.86(13) 1_665 3_665 ?
Cs1A Br1 Cs1A 180.0 . 1_554 ?
Cs1B Br1 Cs1A 180.0 . 1_554 ?
Cs1B Br1 Cs1A 180.0 7_776 . ?
Cs1B Br1 Cs1A 0.000(1) . . ?
Cs1B Br1 Cs1A 0.0 7_776 1_554 ?
Cs1B Br1 Cs1B 180.0 7_776 . ?
Cs1B Cu1 Cs1A 104.44(6) 7_666 1_454 ?
Cs1B Cu1 Cs1A 6.55(10) 7_676 1_454 ?
Cs1B Cu1 Cs1A 104.44(6) 7_776 1_454 ?
Cs1B Cu1 Cs1B 107.97(10) 7_676 7_666 ?
Cs1B Cu1 Cs1B 107.97(10) 7_666 7_776 ?
Cs1B Cu1 Cs1B 107.97(10) 7_676 7_776 ?
Cu2 Cu1 Cs1A 94.543(1) . 1_454 ?
Cu2 Cu1 Cs1A 94.543(2) 3_565 1_454 ?
Cu2 Cu1 Cs1A 156.521(9) 2_665 1_454 ?
Cu2 Cu1 Cs1B 149.97(10) . 7_776 ?
Cu2 Cu1 Cs1B 89.05(8) 3_565 7_676 ?
Cu2 Cu1 Cs1B 89.05(8) 2_665 7_666 ?
Cu2 Cu1 Cs1B 89.05(8) 2_665 7_776 ?
Cu2 Cu1 Cs1B 89.05(8) . 7_676 ?
Cu2 Cu1 Cs1B 149.97(10) 2_665 7_676 ?
Cu2 Cu1 Cs1B 149.97(10) 3_565 7_666 ?
Cu2 Cu1 Cs1B 89.05(8) . 7_666 ?
Cu2 Cu1 Cs1B 89.05(8) 3_565 7_776 ?
Cu2 Cu1 Cu2 66.102(8) 3_565 . ?
Cu2 Cu1 Cu2 66.102(8) 3_565 2_665 ?
Cu2 Cu1 Cu2 66.102(8) . 2_665 ?
O1 Cu1 Cs1A 62.511(5) 1_554 1_454 ?
O1 Cu1 Cs1B 69.06(10) 1_554 7_776 ?
O1 Cu1 Cs1B 69.06(10) 1_554 7_666 ?
O1 Cu1 Cs1B 69.06(10) 1_554 7_676 ?
O1 Cu1 Cu2 140.967(5) 1_554 3_565 ?
O1 Cu1 Cu2 140.967(5) 1_554 . ?
O1 Cu1 Cu2 140.968(5) 1_554 2_665 ?
O1 Cu1 O2 97.91(4) 1_554 7_566 ?
O1 Cu1 O2 97.91(4) 1_554 8_556 ?
O1 Cu1 O2 97.91(4) 1_554 9_666 ?
O1 Cu1 O3 180.0 1_554 . ?
O2 Cu1 Cs1A 67.92(2) 7_566 1_454 ?
O2 Cu1 Cs1A 160.42(4) 8_556 1_454 ?
O2 Cu1 Cs1A 67.92(2) 9_666 1_454 ?
O2 Cu1 Cs1B 65.58(4) 8_556 7_666 ?
O2 Cu1 Cs1B 65.58(4) 8_556 7_776 ?
O2 Cu1 Cs1B 65.58(4) 9_666 7_776 ?
O2 Cu1 Cs1B 65.58(4) 7_566 7_676 ?
O2 Cu1 Cs1B 166.97(11) 8_556 7_676 ?
O2 Cu1 Cs1B 166.97(11) 7_566 7_776 ?
O2 Cu1 Cs1B 65.58(4) 9_666 7_676 ?
O2 Cu1 Cs1B 166.97(11) 9_666 7_666 ?
O2 Cu1 Cs1B 65.58(4) 7_566 7_666 ?
O2 Cu1 Cu2 101.83(4) 9_666 2_665 ?
O2 Cu1 Cu2 101.83(4) 7_566 3_565 ?
O2 Cu1 Cu2 43.06(4) 7_566 . ?
O2 Cu1 Cu2 101.83(4) 7_566 2_665 ?
O2 Cu1 Cu2 101.83(4) 8_556 3_565 ?
O2 Cu1 Cu2 43.06(4) 8_556 2_665 ?
O2 Cu1 Cu2 101.83(4) 8_556 . ?
O2 Cu1 Cu2 43.06(4) 9_666 3_565 ?
O2 Cu1 Cu2 101.83(4) 9_666 . ?
O2 Cu1 O2 118.14(2) 9_666 8_556 ?
O2 Cu1 O2 118.14(2) 7_566 8_556 ?
O2 Cu1 O2 118.14(2) 9_666 7_566 ?
O3 Cu1 Cs1A 117.488(5) . 1_454 ?
O3 Cu1 Cs1B 110.94(10) . 7_666 ?
O3 Cu1 Cs1B 110.94(10) . 7_676 ?
O3 Cu1 Cs1B 110.94(10) . 7_776 ?
O3 Cu1 Cu2 39.032(5) . 3_565 ?
O3 Cu1 Cu2 39.032(5) . 2_665 ?
O3 Cu1 Cu2 39.032(5) . . ?
O3 Cu1 O2 82.09(4) . 7_566 ?
O3 Cu1 O2 82.09(4) . 8_556 ?
O3 Cu1 O2 82.09(4) . 9_666 ?
Cu1 Cu2 Cu1 180.0 . 7_566 ?
O2 Cu2 Cu1 135.04(4) 7_566 7_566 ?
O2 Cu2 Cu1 135.04(4) . . ?
O2 Cu2 Cu1 44.96(4) . 7_566 ?
O2 Cu2 Cu1 44.96(4) 7_566 . ?
O2 Cu2 O2 180.0 . 7_566 ?
O3 Cu2 Cu1 140.30(6) 7_566 . ?
O3 Cu2 Cu1 39.70(6) . . ?
O3 Cu2 Cu1 140.30(6) . 7_566 ?
O3 Cu2 Cu1 39.70(6) 7_566 7_566 ?
O3 Cu2 O2 84.66(8) 7_566 . ?
O3 Cu2 O2 84.66(8) . 7_566 ?
O3 Cu2 O2 95.34(8) . . ?
O3 Cu2 O2 95.34(8) 7_566 7_566 ?
O3 Cu2 O3 180.0 7_566 . ?
Cs1A V1 Cs1A 104.820(7) 1_455 1_445 ?
Cs1A V1 Cs1A 104.820(7) . 1_445 ?
Cs1A V1 Cs1A 104.820(7) 1_455 . ?
Cs1A V1 Cs1B 101.18(5) 1_445 7_777 ?
Cs1A V1 Cs1B 6.26(8) 1_455 7_677 ?
Cs1A V1 Cs1B 101.18(5) . 7_677 ?
Cs1A V1 Cs1B 101.18(5) 1_445 7_677 ?
Cs1A V1 Cs1B 101.18(5) 1_455 7_777 ?
Cs1A V1 Cs1B 6.26(8) . 7_777 ?
Cs1B V1 Cs1A 6.93(10) . . ?
Cs1B V1 Cs1A 108.71(6) . 1_445 ?
Cs1B V1 Cs1A 108.71(6) 1_445 . ?
Cs1B V1 Cs1A 108.71(6) . 1_455 ?
Cs1B V1 Cs1A 108.71(6) 1_455 1_445 ?
Cs1B V1 Cs1A 6.93(10) 1_455 1_455 ?
Cs1B V1 Cs1A 108.71(6) 1_455 . ?
Cs1B V1 Cs1A 108.71(6) 1_445 1_455 ?
Cs1B V1 Cs1A 6.93(10) 1_445 1_445 ?
Cs1B V1 Cs1B 111.94(9) 1_455 1_445 ?
Cs1B V1 Cs1B 111.94(9) 1_445 . ?
Cs1B V1 Cs1B 105.59(2) 1_445 7_677 ?
Cs1B V1 Cs1B 111.94(9) 1_455 . ?
Cs1B V1 Cs1B 97.10(11) 7_677 7_777 ?
Cs1B V1 Cs1B 105.59(2) 1_455 7_777 ?
Cs1B V1 Cs1B 105.59(2) . 7_677 ?
Cs1B V1 Cs1B 105.59(2) 1_445 7_777 ?
Cs1B V1 Cs1B 13.19(18) . 7_777 ?
Cs1B V1 Cs1B 13.19(18) 1_455 7_677 ?
O1 V1 Cs1A 66.203(6) . . ?
O1 V1 Cs1A 66.203(6) . 1_455 ?
O1 V1 Cs1A 66.203(6) . 1_445 ?
O1 V1 Cs1B 73.13(10) . 1_455 ?
O1 V1 Cs1B 59.94(8) . 7_777 ?
O1 V1 Cs1B 73.13(10) . . ?
O1 V1 Cs1B 73.13(10) . 1_445 ?
O1 V1 Cs1B 59.94(8) . 7_677 ?
O1 V1 O2 109.42(5) . 3_565 ?
O1 V1 O2 109.42(5) . . ?
O1 V1 O2 109.42(5) . 2_665 ?
O2 V1 Cs1A 72.71(3) 2_665 . ?
O2 V1 Cs1A 175.63(5) . . ?
O2 V1 Cs1A 72.71(3) . 1_445 ?
O2 V1 Cs1A 175.62(5) 2_665 1_455 ?
O2 V1 Cs1A 175.63(5) 3_565 1_445 ?
O2 V1 Cs1A 72.71(3) 3_565 1_455 ?
O2 V1 Cs1A 72.71(3) 2_665 1_445 ?
O2 V1 Cs1A 72.71(3) . 1_455 ?
O2 V1 Cs1A 72.70(3) 3_565 . ?
O2 V1 Cs1B 69.22(6) 2_665 1_445 ?
O2 V1 Cs1B 76.02(5) 3_565 7_677 ?
O2 V1 Cs1B 169.36(10) . 7_777 ?
O2 V1 Cs1B 177.45(11) . . ?
O2 V1 Cs1B 76.02(6) . 7_677 ?
O2 V1 Cs1B 69.22(6) 2_665 . ?
O2 V1 Cs1B 76.02(6) 2_665 7_777 ?
O2 V1 Cs1B 177.45(11) 3_565 1_445 ?
O2 V1 Cs1B 69.22(5) . 1_455 ?
O2 V1 Cs1B 69.22(5) 3_565 1_455 ?
O2 V1 Cs1B 177.45(11) 2_665 1_455 ?
O2 V1 Cs1B 76.02(6) 3_565 7_777 ?
O2 V1 Cs1B 69.22(6) . 1_445 ?
O2 V1 Cs1B 69.22(6) 3_565 . ?
O2 V1 Cs1B 169.36(10) 2_665 7_677 ?
O2 V1 O2 109.52(5) 3_565 . ?
O2 V1 O2 109.52(5) 3_565 2_665 ?
O2 V1 O2 109.52(5) . 2_665 ?
Cs1A O1 Cs1A 119.987(1) 1_455 . ?
Cs1A O1 Cs1A 119.987(1) 1_455 1_445 ?
Cs1A O1 Cs1A 119.987(2) 1_445 . ?
Cs1A O1 Cs1B 119.528(15) 1_445 1_455 ?
Cs1A O1 Cs1B 119.528(15) 1_455 . ?
Cs1A O1 Cs1B 119.528(15) 1_455 1_445 ?
Cs1A O1 Cs1B 119.830(10) . 7_667 ?
Cs1A O1 Cs1B 119.528(15) . 1_445 ?
Cs1A O1 Cs1B 7.85(11) 1_455 7_677 ?
Cs1A O1 Cs1B 7.85(11) 1_445 7_667 ?
Cs1A O1 Cs1B 119.830(11) 1_445 7_677 ?
Cs1A O1 Cs1B 7.83(11) 1_455 1_455 ?
Cs1A O1 Cs1B 119.830(11) . 7_677 ?
Cs1A O1 Cs1B 119.528(15) . 1_455 ?
Cs1A O1 Cs1B 119.830(11) 1_455 7_667 ?
Cs1A O1 Cs1B 119.528(14) 1_445 . ?
Cs1A O1 Cs1B 119.830(11) 1_455 7_777 ?
Cs1A O1 Cs1B 7.83(11) 1_445 1_445 ?
Cs1A O1 Cs1B 119.830(10) 1_445 7_777 ?
Cs1A O1 Cs1B 7.85(11) . 7_777 ?
Cs1A O1 Cs1B 7.83(11) . . ?
Cs1B O1 Cs1B 118.45(5) 7_677 7_777 ?
Cs1B O1 Cs1B 117.87(6) 1_455 . ?
Cs1B O1 Cs1B 120.605(17) 7_777 1_445 ?
Cs1B O1 Cs1B 15.7(2) 7_677 1_455 ?
Cs1B O1 Cs1B 118.45(5) 7_777 7_667 ?
Cs1B O1 Cs1B 120.605(18) 7_777 1_455 ?
Cs1B O1 Cs1B 120.605(18) 7_667 . ?
Cs1B O1 Cs1B 120.605(19) 7_667 1_455 ?
Cs1B O1 Cs1B 118.45(5) 7_677 7_667 ?
Cs1B O1 Cs1B 117.87(6) 1_455 1_445 ?
Cs1B O1 Cs1B 120.61(2) 7_677 1_445 ?
Cs1B O1 Cs1B 117.87(6) . 1_445 ?
Cs1B O1 Cs1B 15.7(2) 7_667 1_445 ?
Cs1B O1 Cs1B 15.7(2) 7_777 . ?
Cs1B O1 Cs1B 120.605(19) 7_677 . ?
Cu1 O1 Cs1A 90.65(4) 1_556 1_445 ?
Cu1 O1 Cs1A 90.65(4) 1_556 . ?
Cu1 O1 Cs1A 90.65(4) 1_556 1_455 ?
Cu1 O1 Cs1B 98.47(12) 1_556 1_445 ?
Cu1 O1 Cs1B 82.79(11) 1_556 7_677 ?
Cu1 O1 Cs1B 82.79(12) 1_556 7_667 ?
Cu1 O1 Cs1B 98.47(12) 1_556 . ?
Cu1 O1 Cs1B 98.47(11) 1_556 1_455 ?
Cu1 O1 Cs1B 82.79(12) 1_556 7_777 ?
V1 O1 Cs1A 89.35(4) . 1_455 ?
V1 O1 Cs1A 89.35(4) . 1_445 ?
V1 O1 Cs1A 89.35(4) . . ?
V1 O1 Cs1B 97.21(11) . 7_677 ?
V1 O1 Cs1B 81.53(12) . . ?
V1 O1 Cs1B 81.53(12) . 1_445 ?
V1 O1 Cs1B 81.53(11) . 1_455 ?
V1 O1 Cs1B 97.21(12) . 7_667 ?
V1 O1 Cs1B 97.21(12) . 7_777 ?
V1 O1 Cu1 180.0 . 1_556 ?
Cs1B O2 Cs1B 123.7(2) 1_455 1_445 ?
Cu1 O2 Cs1B 83.05(3) 7_566 1_445 ?
Cu1 O2 Cs1B 83.06(3) 7_566 1_455 ?
Cu2 O2 Cs1B 117.37(10) . 1_455 ?
Cu2 O2 Cs1B 117.37(10) . 1_445 ?
Cu2 O2 Cu1 91.98(6) . 7_566 ?
V1 O2 Cs1B 84.15(5) . 1_445 ?
V1 O2 Cs1B 84.15(5) . 1_455 ?
V1 O2 Cu1 152.67(9) . 7_566 ?
V1 O2 Cu2 115.35(8) . . ?
Cu2 O3 Cu1 101.27(6) 3_565 . ?
Cu2 O3 Cu1 101.27(6) . . ?
Cu2 O3 Cu1 101.27(6) 2_665 . ?
Cu2 O3 Cu2 116.28(4) . 2_665 ?
Cu2 O3 Cu2 116.28(4) 3_565 2_665 ?
Cu2 O3 Cu2 116.28(4) 3_565 . ?

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
Cs1A V1 O1 Cs1A 120.000(0) . . . 1_455 ?
Cs1A V1 O1 Cs1A -120.000(0) 1_455 . . . ?
Cs1A V1 O1 Cs1A -120.000(0) . . . 1_445 ?
Cs1A V1 O1 Cs1A -120.000(0) 1_445 . . 1_455 ?
Cs1A V1 O1 Cs1A 120.000(0) 1_455 . . 1_445 ?
Cs1A V1 O1 Cs1A 120.000(0) 1_445 . . . ?
Cs1A V1 O1 Cs1B -120.000(1) . . . 7_667 ?
Cs1A V1 O1 Cs1B 120.000(1) 1_455 . . 1_445 ?
Cs1A V1 O1 Cs1B 0.000(0) . . . . ?
Cs1A V1 O1 Cs1B 0.000(1) 1_455 . . 1_455 ?
Cs1A V1 O1 Cs1B 0.000(0) 1_445 . . 1_445 ?
Cs1A V1 O1 Cs1B -120.000(1) 1_445 . . 1_455 ?
Cs1A V1 O1 Cs1B 0.000(0) 1_445 . . 7_667 ?
Cs1A V1 O1 Cs1B 0.000(1) 1_455 . . 7_677 ?
Cs1A V1 O1 Cs1B 120.000(1) . . . 1_455 ?
Cs1A V1 O1 Cs1B 120.000(1) . . . 7_677 ?
Cs1A V1 O1 Cs1B -120.000(0) 1_455 . . . ?
Cs1A V1 O1 Cs1B -120.000(0) 1_455 . . 7_777 ?
Cs1A V1 O1 Cs1B 120.000(0) 1_445 . . . ?
Cs1A V1 O1 Cs1B 0.000(0) . . . 7_777 ?
Cs1A V1 O1 Cs1B -120.000(1) . . . 1_445 ?
Cs1A V1 O1 Cs1B 120.000(0) 1_445 . . 7_777 ?
Cs1A V1 O1 Cs1B 120.000(1) 1_455 . . 7_667 ?
Cs1A V1 O1 Cs1B -120.000(1) 1_445 . . 7_677 ?
Cs1A V1 O2 Cs1B 6.33(10) 1_455 . . 1_455 ?
Cs1A V1 O2 Cs1B -6.33(9) 1_445 . . 1_445 ?
Cs1A V1 O2 Cs1B -118.51(10) 1_455 . . 1_445 ?
Cs1A V1 O2 Cs1B 118.52(10) 1_445 . . 1_455 ?
Cs1A V1 O2 Cu1 -56.092(13) 1_455 . . 7_566 ?
Cs1A V1 O2 Cu1 56.089(13) 1_445 . . 7_566 ?
Cs1A V1 O2 Cu2 123.910(13) 1_455 . . . ?
Cs1A V1 O2 Cu2 -123.910(13) 1_445 . . . ?
Cs1B V1 O1 Cs1A 0.000(0) 7_677 . . 1_455 ?
Cs1B V1 O1 Cs1A 120.000(0) 1_455 . . 1_445 ?
Cs1B V1 O1 Cs1A -120.000(0) 1_455 . . . ?
Cs1B V1 O1 Cs1A 120.0 1_445 . . . ?
Cs1B V1 O1 Cs1A 0.000(0) 1_455 . . 1_455 ?
Cs1B V1 O1 Cs1A 0.0 . . . . ?
Cs1B V1 O1 Cs1A 120.000(0) 7_677 . . 1_445 ?
Cs1B V1 O1 Cs1A -120.0 . . . 1_445 ?
Cs1B V1 O1 Cs1A -120.0 1_445 . . 1_455 ?
Cs1B V1 O1 Cs1A 120.0 . . . 1_455 ?
Cs1B V1 O1 Cs1A 120.000(0) 7_777 . . 1_455 ?
Cs1B V1 O1 Cs1A -120.000(0) 7_677 . . . ?
Cs1B V1 O1 Cs1A 0.0 1_445 . . 1_445 ?
Cs1B V1 O1 Cs1A 0.000(0) 7_777 . . . ?
Cs1B V1 O1 Cs1A -120.000(0) 7_777 . . 1_445 ?
Cs1B V1 O1 Cs1B 0.000(1) 1_455 . . 7_677 ?
Cs1B V1 O1 Cs1B -120.000(0) 1_455 . . . ?
Cs1B V1 O1 Cs1B -120.000(1) 7_777 . . 7_667 ?
Cs1B V1 O1 Cs1B -120.000(1) 1_445 . . 7_677 ?
Cs1B V1 O1 Cs1B 120.000(0) 1_455 . . 1_445 ?
Cs1B V1 O1 Cs1B 120.000(1) . . . 7_677 ?
Cs1B V1 O1 Cs1B 0.000(1) 7_677 . . 1_455 ?
Cs1B V1 O1 Cs1B 120.000(1) 7_777 . . 7_677 ?
Cs1B V1 O1 Cs1B -120.000(0) 7_677 . . . ?
Cs1B V1 O1 Cs1B -120.000(0) 1_455 . . 7_777 ?
Cs1B V1 O1 Cs1B 120.000(1) 7_677 . . 1_445 ?
Cs1B V1 O1 Cs1B 120.000(0) 1_445 . . 7_777 ?
Cs1B V1 O1 Cs1B 120.000(1) . . . 1_455 ?
Cs1B V1 O1 Cs1B 0.000(0) . . . 7_777 ?
Cs1B V1 O1 Cs1B 120.000(1) 7_777 . . 1_455 ?
Cs1B V1 O1 Cs1B -120.000(1) 7_677 . . 7_777 ?
Cs1B V1 O1 Cs1B 120.000(0) 1_445 . . . ?
Cs1B V1 O1 Cs1B 120.000(1) 1_455 . . 7_667 ?
Cs1B V1 O1 Cs1B 0.000(0) 7_777 . . . ?
Cs1B V1 O1 Cs1B 0.000(0) 1_445 . . 7_667 ?
Cs1B V1 O1 Cs1B -120.000(1) . . . 1_445 ?
Cs1B V1 O1 Cs1B -120.000(1) . . . 7_667 ?
Cs1B V1 O1 Cs1B -120.000(1) 7_777 . . 1_445 ?
Cs1B V1 O1 Cs1B 120.000(1) 7_677 . . 7_667 ?
Cs1B V1 O1 Cs1B -120.000(1) 1_445 . . 1_455 ?
Cs1B V1 O2 Cs1B -62.42(10) 7_777 . . 1_445 ?
Cs1B V1 O2 Cs1B -124.85(19) 1_455 . . 1_445 ?
Cs1B V1 O2 Cs1B 62.42(10) 7_777 . . 1_455 ?
Cs1B V1 O2 Cs1B -113.00(3) 7_677 . . 1_445 ?
Cs1B V1 O2 Cs1B 11.85(17) 7_677 . . 1_455 ?
Cs1B V1 O2 Cs1B 124.85(19) 1_445 . . 1_455 ?
Cs1B V1 O2 Cu1 -62.43(10) 1_455 . . 7_566 ?
Cs1B V1 O2 Cu1 -50.57(7) 7_677 . . 7_566 ?
Cs1B V1 O2 Cu1 62.42(10) 1_445 . . 7_566 ?
Cs1B V1 O2 Cu1 -0.001(1) 7_777 . . 7_566 ?
Cs1B V1 O2 Cu2 129.43(7) 7_677 . . . ?
Cs1B V1 O2 Cu2 -117.58(10) 1_445 . . . ?
Cs1B V1 O2 Cu2 180.000(1) 7_777 . . . ?
Cs1B V1 O2 Cu2 117.58(10) 1_455 . . . ?
Cu1 Cu2 O3 Cu1 180.0 7_566 . . . ?
Cu1 Cu2 O3 Cu2 71.30(10) 7_566 . . 2_665 ?
Cu1 Cu2 O3 Cu2 108.70(10) . . . 3_565 ?
Cu1 Cu2 O3 Cu2 -71.30(10) 7_566 . . 3_565 ?
Cu1 Cu2 O3 Cu2 -108.70(10) . . . 2_665 ?
V1 Cs1A Cs1B Cs1B 150.0(2) 1_655 . . 7_777 ?
V1 Cs1A Cs1B Cs1B 150.00(1) 7_677 . . 7_777 ?
V1 Cs1A Cs1B Cs1B 30.0(2) . . . 7_777 ?
V1 Cs1A Cs1B Cs1B -150.0(2) 7_777 . . 7_777 ?
V1 Cs1A Cs1B O1 -60.000(3) 1_655 . . 7_777 ?
V1 Cs1A Cs1B O1 0.000(1) 7_777 . . 7_777 ?
V1 Cs1A Cs1B O1 120.000(4) 7_677 . . 7_777 ?
V1 Cs1A Cs1B O1 119.999(0) 7_777 . . 7_667 ?
V1 Cs1A Cs1B O1 -60.000(1) . . . 7_667 ?
V1 Cs1A Cs1B O1 0.000(2) 7_677 . . 7_677 ?
V1 Cs1A Cs1B O1 180.000(1) . . . 7_777 ?
V1 Cs1A Cs1B O1 180.000(2) 1_655 . . 7_677 ?
V1 Cs1A Cs1B O1 60.000(4) 1_655 . . 7_667 ?
V1 Cs1A Cs1B O1 60.000(2) . . . 7_677 ?
V1 Cs1A Cs1B O1 -120.000(2) 7_777 . . 7_677 ?
V1 Cs1A Cs1B O1 -120.000(4) 7_677 . . 7_667 ?
V1 Cs1A Cs1B O2 86.30(3) 7_777 . . 1_655 ?
V1 Cs1A Cs1B O2 -86.30(3) 7_677 . . 2_665 ?
V1 Cs1A Cs1B O2 146.30(3) . . . 2_775 ?
V1 Cs1A Cs1B O2 -33.70(3) 7_677 . . 3_565 ?
V1 Cs1A Cs1B O2 86.30(3) 7_677 . . 2_775 ?
V1 Cs1A Cs1B O2 146.30(3) 1_655 . . 3_565 ?
V1 Cs1A Cs1B O2 -86.30(3) 7_777 . . 1_665 ?
V1 Cs1A Cs1B O2 26.30(3) . . . 3_565 ?
V1 Cs1A Cs1B O2 -26.30(3) . . . 2_665 ?
V1 Cs1A Cs1B O2 -153.70(3) 7_777 . . 3_565 ?
V1 Cs1A Cs1B O2 26.30(3) 1_655 . . 1_655 ?
V1 Cs1A Cs1B O2 -26.30(3) 1_655 . . 3_665 ?
V1 Cs1A Cs1B O2 -33.70(3) 7_777 . . 2_775 ?
V1 Cs1A Cs1B O2 -146.30(3) . . . 3_665 ?
V1 Cs1A Cs1B O2 -93.70(3) . . . 1_655 ?
V1 Cs1A Cs1B O2 33.70(3) 7_777 . . 3_665 ?
V1 Cs1A Cs1B O2 93.70(3) 1_655 . . 2_665 ?
V1 Cs1A Cs1B O2 33.70(3) 7_677 . . 1_665 ?
V1 Cs1A Cs1B O2 153.70(3) 7_777 . . 2_665 ?
V1 Cs1A Cs1B O2 -146.30(3) 1_655 . . 1_665 ?
V1 Cs1A Cs1B O2 -153.70(3) 7_677 . . 1_655 ?
V1 Cs1A Cs1B O2 93.70(3) . . . 1_665 ?
V1 Cs1A Cs1B O2 -93.70(3) 1_655 . . 2_775 ?
V1 Cs1A Cs1B O2 153.70(3) 7_677 . . 3_665 ?
O1 Cs1A Cs1B Cs1B -90.0(2) 1_665 . . 7_777 ?
O1 Cs1A Cs1B Cs1B 90.0(2) 7_667 . . 7_777 ?
O1 Cs1A Cs1B Cs1B 150.00(1) 7_677 . . 7_777 ?
O1 Cs1A Cs1B Cs1B -30.00(1) 1_655 . . 7_777 ?
O1 Cs1A Cs1B Cs1B 30.0(2) . . . 7_777 ?
O1 Cs1A Cs1B Cs1B 30.00(1) 7_777 . . 7_777 ?
O1 Cs1A Cs1B O1 -60.000(0) 1_655 . . 7_777 ?
O1 Cs1A Cs1B O1 180.000(0) 1_665 . . 7_667 ?
O1 Cs1A Cs1B O1 60.000(1) 1_655 . . 7_667 ?
O1 Cs1A Cs1B O1 180.000(1) . . . 7_777 ?
O1 Cs1A Cs1B O1 120.000(1) 7_667 . . 7_677 ?
O1 Cs1A Cs1B O1 180.000(1) 1_655 . . 7_677 ?
O1 Cs1A Cs1B O1 -60.000(1) . . . 7_667 ?
O1 Cs1A Cs1B O1 60.000(1) . . . 7_677 ?
O1 Cs1A Cs1B O1 119.999(1) 7_777 . . 7_667 ?
O1 Cs1A Cs1B O1 60.001(0) 1_665 . . 7_777 ?
O1 Cs1A Cs1B O1 -120.000(0) 7_677 . . 7_667 ?
O1 Cs1A Cs1B O1 -120.000(1) 7_777 . . 7_677 ?
O1 Cs1A Cs1B O1 120.000(0) 7_677 . . 7_777 ?
O1 Cs1A Cs1B O1 -119.999(0) 7_667 . . 7_777 ?
O1 Cs1A Cs1B O1 -60.000(1) 1_665 . . 7_677 ?
O1 Cs1A Cs1B O2 93.70(3) 1_655 . . 2_665 ?
O1 Cs1A Cs1B O2 -93.70(3) 1_665 . . 3_565 ?
O1 Cs1A Cs1B O2 86.30(3) 7_777 . . 1_655 ?
O1 Cs1A Cs1B O2 -153.70(3) 7_677 . . 1_655 ?
O1 Cs1A Cs1B O2 -146.30(3) 1_655 . . 1_665 ?
O1 Cs1A Cs1B O2 -26.30(3) 1_655 . . 3_665 ?
O1 Cs1A Cs1B O2 -33.70(3) 7_777 . . 2_775 ?
O1 Cs1A Cs1B O2 -153.70(3) 7_777 . . 3_565 ?
O1 Cs1A Cs1B O2 153.70(3) 7_677 . . 3_665 ?
O1 Cs1A Cs1B O2 -33.70(3) 7_677 . . 3_565 ?
O1 Cs1A Cs1B O2 86.30(3) 7_677 . . 2_775 ?
O1 Cs1A Cs1B O2 146.30(3) 1_655 . . 3_565 ?
O1 Cs1A Cs1B O2 -153.70(3) 7_667 . . 2_775 ?
O1 Cs1A Cs1B O2 153.70(3) 7_667 . . 1_665 ?
O1 Cs1A Cs1B O2 93.70(3) . . . 1_665 ?
O1 Cs1A Cs1B O2 33.70(3) 7_667 . . 2_665 ?
O1 Cs1A Cs1B O2 33.70(3) 7_777 . . 3_665 ?
O1 Cs1A Cs1B O2 -146.30(3) 1_665 . . 2_665 ?
O1 Cs1A Cs1B O2 33.70(3) 7_677 . . 1_665 ?
O1 Cs1A Cs1B O2 -26.30(3) 1_665 . . 1_665 ?
O1 Cs1A Cs1B O2 26.30(3) . . . 3_565 ?
O1 Cs1A Cs1B O2 -86.30(3) 7_777 . . 1_665 ?
O1 Cs1A Cs1B O2 -93.70(3) 1_655 . . 2_775 ?
O1 Cs1A Cs1B O2 26.30(3) 1_655 . . 1_655 ?
O1 Cs1A Cs1B O2 146.30(3) . . . 2_775 ?
O1 Cs1A Cs1B O2 -93.70(3) . . . 1_655 ?
O1 Cs1A Cs1B O2 26.30(3) 1_665 . . 2_775 ?
O1 Cs1A Cs1B O2 153.70(3) 7_777 . . 2_665 ?
O1 Cs1A Cs1B O2 -86.30(3) 7_667 . . 3_665 ?
O1 Cs1A Cs1B O2 -33.70(3) 7_667 . . 1_655 ?
O1 Cs1A Cs1B O2 86.30(3) 7_667 . . 3_565 ?
O1 Cs1A Cs1B O2 146.30(3) 1_665 . . 1_655 ?
O1 Cs1A Cs1B O2 -86.30(3) 7_677 . . 2_665 ?
O1 Cs1A Cs1B O2 93.70(3) 1_665 . . 3_665 ?
O1 Cs1A Cs1B O2 -26.30(3) . . . 2_665 ?
O1 Cs1A Cs1B O2 -146.30(3) . . . 3_665 ?
O1 V1 O2 Cs1B -62.42(10) . . . 1_445 ?
O1 V1 O2 Cs1B 62.42(10) . . . 1_455 ?
O1 V1 O2 Cu1 -0.001(0) . . . 7_566 ?
O1 V1 O2 Cu2 180.0 . . . . ?
O2 Cu2 O3 Cu1 0.0 7_566 . . . ?
O2 Cu2 O3 Cu1 180.0 . . . . ?
O2 Cu2 O3 Cu2 -71.30(10) . . . 3_565 ?
O2 Cu2 O3 Cu2 71.30(10) . . . 2_665 ?
O2 Cu2 O3 Cu2 108.70(10) 7_566 . . 3_565 ?
O2 Cu2 O3 Cu2 -108.70(10) 7_566 . . 2_665 ?
O2 V1 O1 Cs1A 180.001(0) 3_565 . . 1_445 ?
O2 V1 O1 Cs1A 60.000(0) . . . 1_445 ?
O2 V1 O1 Cs1A -59.999(0) 3_565 . . . ?
O2 V1 O1 Cs1A 60.001(0) 3_565 . . 1_455 ?
O2 V1 O1 Cs1A 180.000(0) . . . . ?
O2 V1 O1 Cs1A -60.0 . . . 1_455 ?
O2 V1 O1 Cs1A -60.000(0) 2_665 . . 1_445 ?
O2 V1 O1 Cs1A 60.000(0) 2_665 . . . ?
O2 V1 O1 Cs1A 180.000(0) 2_665 . . 1_455 ?
O2 V1 O1 Cs1B -59.999(0) 3_565 . . . ?
O2 V1 O1 Cs1B -60.000(1) . . . 1_455 ?
O2 V1 O1 Cs1B 60.000(0) . . . 7_667 ?
O2 V1 O1 Cs1B -60.000(1) . . . 7_677 ?
O2 V1 O1 Cs1B 180.000(1) 2_665 . . 1_455 ?
O2 V1 O1 Cs1B 60.000(0) 2_665 . . . ?
O2 V1 O1 Cs1B 60.001(1) 3_565 . . 7_677 ?
O2 V1 O1 Cs1B 60.000(0) . . . 1_445 ?
O2 V1 O1 Cs1B -59.999(0) 3_565 . . 7_777 ?
O2 V1 O1 Cs1B -60.000(0) 2_665 . . 1_445 ?
O2 V1 O1 Cs1B 60.000(1) 2_665 . . 7_777 ?
O2 V1 O1 Cs1B 60.001(1) 3_565 . . 1_455 ?
O2 V1 O1 Cs1B 180.000(1) 2_665 . . 7_677 ?
O2 V1 O1 Cs1B 180.000(0) . . . 7_777 ?
O2 V1 O1 Cs1B -60.000(1) 2_665 . . 7_667 ?
O2 V1 O1 Cs1B 180.001(0) 3_565 . . 7_667 ?
O2 V1 O1 Cs1B 180.001(0) 3_565 . . 1_445 ?
O2 V1 O1 Cs1B 180.000(0) . . . . ?
O2 V1 O2 Cs1B 57.51(12) 2_665 . . 1_445 ?
O2 V1 O2 Cs1B -177.64(11) 2_665 . . 1_455 ?
O2 V1 O2 Cs1B 177.64(11) 3_565 . . 1_445 ?
O2 V1 O2 Cs1B -57.52(12) 3_565 . . 1_455 ?
O2 V1 O2 Cu1 119.94(6) 2_665 . . 7_566 ?
O2 V1 O2 Cu1 -119.94(6) 3_565 . . 7_566 ?
O2 V1 O2 Cu2 60.06(6) 3_565 . . . ?
O2 V1 O2 Cu2 -60.06(6) 2_665 . . . ?

_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 3.117
_oxdiff_exptl_absorpt_empirical_full_min 0.635
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PCsI_296K
_database_code_depnum_ccdc_archive 'CCDC 2450886'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-05-13 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_audit_creation_date             2025-05-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cs Cu5 O10 P2, I'
_chemical_formula_sum            'Cs Cu5 I O10 P2'
_chemical_formula_weight         799.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs1 I1 Cu5 P2 O10'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'
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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'

_cell_length_a                   6.26222(15)
_cell_length_b                   6.26222(15)
_cell_length_c                   8.2422(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     279.918(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6958
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      35.3410
_cell_measurement_theta_min      2.4720
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.106
_exptl_absorpt_coefficient_mu    15.631
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.144a (Rigaku Oxford Diffraction, 2024)
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_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    4.743
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             363
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 1 2 0.0076
-4 9 1 0.0135
-8 6 -1 0.0122
-7 -1 -2 0.0076
-2 -7 -2 0.0081
6 -9 -1 0.0116
-1 -1 11 0.0057
1 1 -11 0.0057

_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.011
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
7.1749 0.5692 2.4341 -0.0098 -0.0027 -0.9999
-3.9677 8.7503 1.4190 0.1787 0.9730 -0.1458
-8.4122 6.4832 -0.6728 0.1481 0.7695 0.6212
-7.1749 -0.5692 -2.4341 0.0098 0.0027 0.9999
-1.5146 -6.5952 -2.4889 -0.1217 -0.6934 0.7102
6.1440 -8.5451 -0.6707 -0.1810 -0.9704 -0.1600
-1.1562 -0.9716 11.2773 0.9833 -0.1819 0.0043
1.1562 0.9716 -11.2773 -0.9833 0.1819 -0.0043

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0069
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10746
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.513
_diffrn_reflns_theta_min         2.471
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  42.00   0.25   60.00    --   17.59  90.00 -43.00  208
  2  ω      4.00  89.00   0.25   60.00    --   17.59  51.00 174.00  340
  3  ω    -90.00 -39.00   0.25   60.00    --  -17.59 178.00-150.00  204
  4  ω    -90.00 -39.00   0.25   60.00    --  -17.59 178.00-120.00  204
  5  ω    -57.00  26.00   0.25   60.00    --   17.59 -19.00-150.00  332
  6  ω    -57.00  26.00   0.25   60.00    --   17.59 -19.00  30.00  332
  7  ω      3.00  89.00   0.25   60.00    --   17.59  57.00   0.00  344
  8  ω     -5.00  89.00   0.25   60.00    --   17.59  77.00-150.00  376
  9  ω      3.00  89.00   0.25   60.00    --   17.59  57.00  90.00  344
 10  ω    -23.00  51.00   0.25   60.00    --   17.59 -99.00-180.00  296
 11  ω    -40.00  55.00   0.25   60.00    --  -17.59  77.00-180.00  380
 12  ω      1.00  47.00   0.25   60.00    --   17.59-109.00 -52.00  184
 13  ω    -23.00  51.00   0.25   60.00    --   17.59 -99.00  90.00  296
;
_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      -0.0292313000
_diffrn_orient_matrix_UB_12      -0.0064003000
_diffrn_orient_matrix_UB_13      0.0836458000
_diffrn_orient_matrix_UB_21      -0.0065597000
_diffrn_orient_matrix_UB_22      0.1094220000
_diffrn_orient_matrix_UB_23      -0.0073733000
_diffrn_orient_matrix_UB_31      -0.1273225000
_diffrn_orient_matrix_UB_32      -0.0713464000
_diffrn_orient_matrix_UB_33      -0.0188205000
_diffrn_oxdiff_digest_hkl        
;
0173cd4ab710877eadf67f6c6428b29976e9c1
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                464
_reflns_number_total             510
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.01
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 41.104a 64-bit (release 16-03-2021))'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0028(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         510
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0120
_refine_ls_R_factor_gt           0.0097
_refine_ls_restrained_S_all      1.082
_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)+(0.0129P)²+0.0621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0240
_refine_ls_wR_factor_ref         0.0244
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(Cu1B)=0.16667*(1-FVAR(2))
 Sof(Cu1A)=0.16667*FVAR(2)
 Fixed Sof: Cs1(0.083333)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cs1 Cs 1.0162(6) 1.0324(13) 0.9865(8) 0.0391(6) Uani 0.1667 2 d S T P . .
I1 I 1.000000 1.000000 0.500000 0.02242(7) Uani 1 12 d S T P . .
Cu1A Cu 0.333333 0.666667 0.2132(6) 0.0149(13) Uani 0.68(6) 6 d S T P . .
Cu1B Cu 0.308(3) 0.616(5) 0.2114(14) 0.0134(13) Uani 0.11(2) 2 d S T P . .
Cu2 Cu 0.000000 0.500000 0.500000 0.01318(6) Uani 1 4 d S T P . .
P1 P 0.333333 0.666667 0.80692(6) 0.01066(9) Uani 1 6 d S T P . .
O1 O 0.333333 0.666667 0.98991(18) 0.0237(3) Uani 1 6 d S T P . .
O2 O 0.06550(18) 0.53275(9) 0.74311(10) 0.01661(16) Uani 1 2 d S T P . .
O3 O 0.333333 0.666667 0.43851(17) 0.0098(2) Uani 1 6 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cs1 Cs1 0.283(8) 8_567 ?
Cs1 Cs1 0.304(12) 2_765 ?
Cs1 Cs1 0.304(12) 3_675 ?
Cs1 Cs1 0.283(8) 9_657 ?
Cs1 Cs1 0.416(8) 7_777 ?
Cs1 Cu1B 3.64(3) 9_666 ?
Cs1 Cu1B 3.64(3) 8_666 ?
Cs1 O1 3.536(3) 7_677 ?
Cs1 O1 3.536(3) 7_777 ?
Cs1 O1 3.440(7) 1_665 ?
Cs1 O2 3.601(4) 1_665 ?
Cs1 O2 3.601(4) 2_775 ?
Cu1A Cu1B 0.28(3) 3_565 ?
Cu1A Cu1B 0.28(3) 2_665 ?
Cu1A Cu2 2.976(4) 3_565 ?
Cu1A Cu2 2.976(4) . ?
Cu1A Cu2 2.976(4) 2_665 ?
Cu1A O1 1.841(5) 1_554 ?
Cu1A O2 2.1927(12) 7_566 ?
Cu1A O2 2.1927(12) 9_666 ?
Cu1A O2 2.1927(12) 8_556 ?
Cu1A O3 1.857(5) . ?
Cu1B Cu1B 0.48(5) 3_565 ?
Cu1B Cu1B 0.48(5) 2_665 ?
Cu1B Cu2 2.916(10) 2_665 ?
Cu1B Cu2 2.916(10) . ?
Cu1B O1 1.846(11) 1_554 ?
Cu1B O2 2.073(11) 8_556 ?
Cu1B O2 2.073(11) 7_566 ?
Cu1B O3 1.892(12) . ?
Cu2 O2 2.0350(8) . ?
Cu2 O2 2.0350(8) 7_566 ?
Cu2 O3 1.8774(4) . ?
Cu2 O3 1.8775(4) 7_566 ?
P1 O1 1.5082(16) . ?
P1 O2 1.5448(10) . ?
P1 O2 1.5448(10) 2_665 ?
P1 O2 1.5448(10) 3_565 ?

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
Cs1 Cs1 Cs1 65(4) 8_567 9_657 ?
Cs1 Cs1 Cs1 43.0(17) 2_765 7_777 ?
Cs1 Cs1 Cs1 47.0(17) 8_567 7_777 ?
Cs1 Cs1 Cs1 90.00(2) 8_567 2_765 ?
Cs1 Cs1 Cs1 59.997(11) 2_765 3_675 ?
Cs1 Cs1 Cs1 58(2) 9_657 2_765 ?
Cs1 Cs1 Cs1 47.0(17) 9_657 7_777 ?
Cs1 Cs1 Cs1 58(2) 8_567 3_675 ?
Cs1 Cs1 Cs1 90.007(4) 9_657 3_675 ?
Cs1 Cs1 Cs1 43.0(17) 3_675 7_777 ?
Cs1 Cs1 Cu1B 87.61(10) 2_765 9_666 ?
Cs1 Cs1 Cu1B 93.0(17) 9_657 9_666 ?
Cs1 Cs1 Cu1B 125.9(5) 7_777 8_666 ?
Cs1 Cs1 Cu1B 125.9(5) 7_777 9_666 ?
Cs1 Cs1 Cu1B 87.60(9) 3_675 8_666 ?
Cs1 Cs1 Cu1B 93.0(17) 8_567 8_666 ?
Cs1 Cs1 Cu1B 155(3) 8_567 9_666 ?
Cs1 Cs1 Cu1B 155(3) 9_657 8_666 ?
Cs1 Cs1 Cu1B 138.80(19) 2_765 8_666 ?
Cs1 Cs1 Cu1B 138.8(2) 3_675 9_666 ?
Cs1 Cs1 O1 125(3) 8_567 7_677 ?
Cs1 Cs1 O1 68.0(11) 8_567 7_777 ?
Cs1 Cs1 O1 111.1(8) 7_777 7_777 ?
Cs1 Cs1 O1 68.0(11) 9_657 7_677 ?
Cs1 Cs1 O1 147.39(9) 2_765 7_777 ?
Cs1 Cs1 O1 107.7(12) 9_657 1_665 ?
Cs1 Cs1 O1 147(3) 7_777 1_665 ?
Cs1 Cs1 O1 147.40(9) 3_675 7_677 ?
Cs1 Cs1 O1 107.7(12) 8_567 1_665 ?
Cs1 Cs1 O1 111.1(8) 7_777 7_677 ?
Cs1 Cs1 O1 87.53(10) 3_675 7_777 ?
Cs1 Cs1 O1 150.004(4) 2_765 1_665 ?
Cs1 Cs1 O1 149.993(7) 3_675 1_665 ?
Cs1 Cs1 O1 125(3) 9_657 7_777 ?
Cs1 Cs1 O1 87.54(10) 2_765 7_677 ?
Cs1 Cs1 O2 149.1(11) 8_567 1_665 ?
Cs1 Cs1 O2 118.54(8) 3_675 2_775 ?
Cs1 Cs1 O2 149.1(11) 9_657 2_775 ?
Cs1 Cs1 O2 118.9(8) 9_657 1_665 ?
Cs1 Cs1 O2 118.9(8) 8_567 2_775 ?
Cs1 Cs1 O2 118.55(9) 2_765 1_665 ?
Cs1 Cs1 O2 145.81(13) 2_765 2_775 ?
Cs1 Cs1 O2 145.81(13) 3_675 1_665 ?
Cs1 Cs1 O2 159.2(5) 7_777 2_775 ?
Cs1 Cs1 O2 159.2(5) 7_777 1_665 ?
Cu1B Cs1 Cu1B 105.2(3) 8_666 9_666 ?
O1 Cs1 Cu1B 66.00(10) 1_665 8_666 ?
O1 Cs1 Cu1B 29.8(2) 7_677 9_666 ?
O1 Cs1 Cu1B 122.58(14) 7_777 9_666 ?
O1 Cs1 Cu1B 29.8(2) 7_777 8_666 ?
O1 Cs1 Cu1B 122.58(14) 7_677 8_666 ?
O1 Cs1 Cu1B 66.00(10) 1_665 9_666 ?
O1 Cs1 O1 62.49(10) 1_665 7_677 ?
O1 Cs1 O1 62.49(10) 1_665 7_777 ?
O1 Cs1 O1 124.6(2) 7_777 7_677 ?
O1 Cs1 O2 89.55(10) 7_777 1_665 ?
O1 Cs1 O2 41.50(6) 1_665 1_665 ?
O1 Cs1 O2 89.55(10) 7_677 2_775 ?
O1 Cs1 O2 41.50(6) 1_665 2_775 ?
O1 Cs1 O2 51.22(5) 7_777 2_775 ?
O1 Cs1 O2 51.22(5) 7_677 1_665 ?
O2 Cs1 Cu1B 73.66(13) 1_665 8_666 ?
O2 Cs1 Cu1B 33.26(8) 1_665 9_666 ?
O2 Cs1 Cu1B 33.26(8) 2_775 8_666 ?
O2 Cs1 Cu1B 73.66(12) 2_775 9_666 ?
O2 Cs1 O2 40.89(5) 1_665 2_775 ?
Cs1 I1 Cs1 175.11(19) 3_675 3_674 ?
Cs1 I1 Cs1 4.88(19) 2_765 8_567 ?
Cs1 I1 Cs1 2.44(10) 8_566 1_554 ?
Cs1 I1 Cs1 177.55(10) 9_656 7_777 ?
Cs1 I1 Cs1 4.88(19) 7_776 1_554 ?
Cs1 I1 Cs1 175.88(17) 1_554 9_657 ?
Cs1 I1 Cs1 4.34(16) 7_776 8_566 ?
Cs1 I1 Cs1 175.88(17) 7_777 3_674 ?
Cs1 I1 Cs1 175.66(17) 7_776 2_765 ?
Cs1 I1 Cs1 2.45(9) 3_675 8_567 ?
Cs1 I1 Cs1 180.0 8_566 2_765 ?
Cs1 I1 Cs1 177.56(10) 8_566 7_777 ?
Cs1 I1 Cs1 180.0 2_764 8_567 ?
Cs1 I1 Cs1 4.88(19) . 7_777 ?
Cs1 I1 Cs1 4.34(16) 8_566 9_656 ?
Cs1 I1 Cs1 4.12(17) 8_567 9_657 ?
Cs1 I1 Cs1 175.66(16) 2_765 9_656 ?
Cs1 I1 Cs1 2.44(10) 8_566 3_674 ?
Cs1 I1 Cs1 175.66(16) 7_776 3_675 ?
Cs1 I1 Cs1 4.12(17) 2_764 3_674 ?
Cs1 I1 Cs1 175.66(16) 8_566 3_675 ?
Cs1 I1 Cs1 4.12(17) 8_567 7_777 ?
Cs1 I1 Cs1 4.34(16) 2_765 3_675 ?
Cs1 I1 Cs1 177.56(9) 9_656 8_567 ?
Cs1 I1 Cs1 177.56(10) 2_765 1_554 ?
Cs1 I1 Cs1 2.44(9) . 8_567 ?
Cs1 I1 Cs1 177.55(10) 3_675 1_554 ?
Cs1 I1 Cs1 175.12(19) 7_776 7_777 ?
Cs1 I1 Cs1 4.34(16) 7_776 9_656 ?
Cs1 I1 Cs1 2.44(10) 2_765 7_777 ?
Cs1 I1 Cs1 180.0 7_777 1_554 ?
Cs1 I1 Cs1 2.45(10) 3_675 7_777 ?
Cs1 I1 Cs1 177.56(10) 8_566 9_657 ?
Cs1 I1 Cs1 175.88(17) 2_764 7_777 ?
Cs1 I1 Cs1 175.11(19) 9_656 9_657 ?
Cs1 I1 Cs1 2.44(10) . 9_657 ?
Cs1 I1 Cs1 180.0 9_657 3_674 ?
Cs1 I1 Cs1 4.12(17) 2_764 1_554 ?
Cs1 I1 Cs1 2.45(9) 9_656 1_554 ?
Cs1 I1 Cs1 180.0 9_656 3_675 ?
Cs1 I1 Cs1 175.12(19) . 1_554 ?
Cs1 I1 Cs1 180.0 7_776 . ?
Cs1 I1 Cs1 175.88(17) 8_567 1_554 ?
Cs1 I1 Cs1 175.66(17) 8_566 . ?
Cs1 I1 Cs1 177.56(10) 7_776 9_657 ?
Cs1 I1 Cs1 4.34(17) 2_765 . ?
Cs1 I1 Cs1 2.44(10) 2_765 9_657 ?
Cs1 I1 Cs1 175.66(16) 9_656 . ?
Cs1 I1 Cs1 4.89(19) 3_675 9_657 ?
Cs1 I1 Cs1 4.34(16) 3_675 . ?
Cs1 I1 Cs1 175.88(17) 2_764 9_657 ?
Cs1 I1 Cs1 2.44(10) 7_776 2_764 ?
Cs1 I1 Cs1 4.12(17) 7_777 9_657 ?
Cs1 I1 Cs1 4.88(19) 8_566 2_764 ?
Cs1 I1 Cs1 2.44(9) 7_776 3_674 ?
Cs1 I1 Cs1 175.12(19) 2_765 2_764 ?
Cs1 I1 Cs1 177.56(10) 2_765 3_674 ?
Cs1 I1 Cs1 2.45(9) 9_656 2_764 ?
Cs1 I1 Cs1 177.56(10) . 3_674 ?
Cs1 I1 Cs1 177.55(10) 3_675 2_764 ?
Cs1 I1 Cs1 175.88(17) 8_567 3_674 ?
Cs1 I1 Cs1 177.56(10) . 2_764 ?
Cs1 I1 Cs1 4.12(17) 1_554 3_674 ?
Cs1 I1 Cs1 177.56(10) 7_776 8_567 ?
Cs1 I1 Cs1 175.12(19) 8_566 8_567 ?
Cs1 I1 Cs1 4.89(19) 9_656 3_674 ?
Cs1 Cu1A Cs1 4.48(18) 8_456 9_546 ?
Cu1B Cu1A Cs1 113.3(16) 3_565 9_546 ?
Cu1B Cu1A Cs1 113.3(16) 2_665 8_456 ?
Cu1B Cu1A Cs1 117.6(17) 2_665 9_546 ?
Cu1B Cu1A Cs1 117.6(17) 3_565 8_456 ?
Cu1B Cu1A Cu1B 119.7(6) 3_565 2_665 ?
Cu1B Cu1A Cu2 75(3) 3_565 3_565 ?
Cu1B Cu1A Cu2 75(3) 3_565 . ?
Cu1B Cu1A Cu2 75(3) 2_665 2_665 ?
Cu1B Cu1A Cu2 75(3) 2_665 3_565 ?
Cu1B Cu1A Cu2 131(3) 3_565 2_665 ?
Cu1B Cu1A Cu2 131(3) 2_665 . ?
Cu1B Cu1A O1 87(3) 3_565 1_554 ?
Cu1B Cu1A O1 87(3) 2_665 1_554 ?
Cu1B Cu1A O2 61.1(7) 3_565 7_566 ?
Cu1B Cu1A O2 61.1(7) 2_665 9_666 ?
Cu1B Cu1A O2 61.1(7) 2_665 8_556 ?
Cu1B Cu1A O2 174(3) 2_665 7_566 ?
Cu1B Cu1A O2 61.1(7) 3_565 9_666 ?
Cu1B Cu1A O2 174(3) 3_565 8_556 ?
Cu1B Cu1A O3 93(3) 3_565 . ?
Cu1B Cu1A O3 93(3) 2_665 . ?
Cu2 Cu1A Cs1 94.65(13) . 8_456 ?
Cu2 Cu1A Cs1 152.34(15) 3_565 9_546 ?
Cu2 Cu1A Cs1 92.30(6) . 9_546 ?
Cu2 Cu1A Cs1 152.34(15) 3_565 8_456 ?
Cu2 Cu1A Cs1 94.65(13) 2_665 9_546 ?
Cu2 Cu1A Cs1 92.30(6) 2_665 8_456 ?
Cu2 Cu1A Cu2 63.49(9) 3_565 . ?
Cu2 Cu1A Cu2 63.49(9) . 2_665 ?
Cu2 Cu1A Cu2 63.49(9) 3_565 2_665 ?
O1 Cu1A Cs1 65.00(12) 1_554 9_546 ?
O1 Cu1A Cs1 65.00(12) 1_554 8_456 ?
O1 Cu1A Cu2 142.59(5) 1_554 . ?
O1 Cu1A Cu2 142.59(5) 1_554 3_565 ?
O1 Cu1A Cu2 142.59(5) 1_554 2_665 ?
O1 Cu1A O2 99.45(12) 1_554 8_556 ?
O1 Cu1A O2 99.45(12) 1_554 9_666 ?
O1 Cu1A O2 99.45(12) 1_554 7_566 ?
O1 Cu1A O3 180.0 1_554 . ?
O2 Cu1A Cs1 69.89(12) 7_566 8_456 ?
O2 Cu1A Cs1 69.89(12) 8_556 9_546 ?
O2 Cu1A Cs1 164.3(2) 9_666 9_546 ?
O2 Cu1A Cs1 65.76(7) 7_566 9_546 ?
O2 Cu1A Cs1 65.76(7) 8_556 8_456 ?
O2 Cu1A Cs1 164.3(2) 9_666 8_456 ?
O2 Cu1A Cu2 43.14(7) 7_566 . ?
O2 Cu1A Cu2 43.14(7) 9_666 3_565 ?
O2 Cu1A Cu2 99.74(13) 8_556 3_565 ?
O2 Cu1A Cu2 99.74(13) 9_666 2_665 ?
O2 Cu1A Cu2 99.74(13) 7_566 3_565 ?
O2 Cu1A Cu2 99.74(13) 7_566 2_665 ?
O2 Cu1A Cu2 99.74(13) 9_666 . ?
O2 Cu1A Cu2 43.14(7) 8_556 2_665 ?
O2 Cu1A Cu2 99.74(13) 8_556 . ?
O2 Cu1A O2 117.36(7) 9_666 7_566 ?
O2 Cu1A O2 117.36(7) 7_566 8_556 ?
O2 Cu1A O2 117.36(7) 9_666 8_556 ?
O3 Cu1A Cs1 115.00(12) . 8_456 ?
O3 Cu1A Cs1 115.00(12) . 9_546 ?
O3 Cu1A Cu2 37.41(5) . 3_565 ?
O3 Cu1A Cu2 37.41(5) . 2_665 ?
O3 Cu1A Cu2 37.41(5) . . ?
O3 Cu1A O2 80.55(12) . 9_666 ?
O3 Cu1A O2 80.55(12) . 7_566 ?
O3 Cu1A O2 80.55(12) . 8_556 ?
Cs1 Cu1B Cs1 2.96(12) 9_546 7_666 ?
Cs1 Cu1B Cs1 4.43(12) 9_546 1_444 ?
Cs1 Cu1B Cs1 4.43(12) 8_456 1_444 ?
Cs1 Cu1B Cs1 2.96(12) 8_456 7_666 ?
Cs1 Cu1B Cs1 5.47(14) 1_444 7_666 ?
Cs1 Cu1B Cs1 4.79(19) 8_456 9_546 ?
Cu1B Cu1B Cs1 142.58(15) 3_565 8_456 ?
Cu1B Cu1B Cs1 142.59(14) 2_665 9_546 ?
Cu1B Cu1B Cs1 138.8(2) 3_565 9_546 ?
Cu1B Cu1B Cs1 138.35(16) 2_665 1_444 ?
Cu1B Cu1B Cs1 141.77(12) 2_665 7_666 ?
Cu1B Cu1B Cs1 138.34(17) 3_565 1_444 ?
Cu1B Cu1B Cs1 141.76(13) 3_565 7_666 ?
Cu1B Cu1B Cs1 138.8(2) 2_665 8_456 ?
Cu1B Cu1B Cu1B 59.999(2) 2_665 3_565 ?
Cu1B Cu1B Cu2 85.3(5) 2_665 2_665 ?
Cu1B Cu1B Cu2 117.1(5) 2_665 . ?
Cu1B Cu1B Cu2 85.3(5) 3_565 . ?
Cu1B Cu1B Cu2 117.1(5) 3_565 2_665 ?
Cu1B Cu1B O1 82.5(7) 2_665 1_554 ?
Cu1B Cu1B O1 82.5(7) 3_565 1_554 ?
Cu1B Cu1B O2 142.0(7) 3_565 8_556 ?
Cu1B Cu1B O2 83.4(7) 3_565 7_566 ?
Cu1B Cu1B O2 142.0(7) 2_665 7_566 ?
Cu1B Cu1B O2 83.4(7) 2_665 8_556 ?
Cu1B Cu1B O3 82.7(7) 2_665 . ?
Cu1B Cu1B O3 82.7(7) 3_565 . ?
Cu2 Cu1B Cs1 101.3(7) . 8_456 ?
Cu2 Cu1B Cs1 98.7(7) 2_665 8_456 ?
Cu2 Cu1B Cs1 98.5(6) 2_665 7_666 ?
Cu2 Cu1B Cs1 103.1(7) 2_665 1_444 ?
Cu2 Cu1B Cs1 103.1(7) . 1_444 ?
Cu2 Cu1B Cs1 98.5(6) . 7_666 ?
Cu2 Cu1B Cs1 101.3(7) 2_665 9_546 ?
Cu2 Cu1B Cs1 98.7(7) . 9_546 ?
Cu2 Cu1B Cu2 64.9(3) 2_665 . ?
O1 Cu1B Cs1 68.2(7) 1_554 1_444 ?
O1 Cu1B Cs1 72.0(7) 1_554 8_456 ?
O1 Cu1B Cs1 73.7(7) 1_554 7_666 ?
O1 Cu1B Cs1 72.0(7) 1_554 9_546 ?
O1 Cu1B Cu2 147.0(2) 1_554 . ?
O1 Cu1B Cu2 147.0(2) 1_554 2_665 ?
O1 Cu1B O2 103.7(4) 1_554 7_566 ?
O1 Cu1B O2 103.7(4) 1_554 8_556 ?
O1 Cu1B O3 163.0(17) 1_554 . ?
O2 Cu1B Cs1 75.9(7) 7_566 1_444 ?
O2 Cu1B Cs1 75.9(7) 8_556 1_444 ?
O2 Cu1B Cs1 76.8(7) 7_566 8_456 ?
O2 Cu1B Cs1 76.8(7) 8_556 9_546 ?
O2 Cu1B Cs1 74.0(7) 8_556 7_666 ?
O2 Cu1B Cs1 72.3(7) 7_566 9_546 ?
O2 Cu1B Cs1 72.3(7) 8_556 8_456 ?
O2 Cu1B Cs1 74.0(7) 7_566 7_666 ?
O2 Cu1B Cu2 104.7(6) 8_556 . ?
O2 Cu1B Cu2 44.3(2) 8_556 2_665 ?
O2 Cu1B Cu2 44.3(2) 7_566 . ?
O2 Cu1B Cu2 104.7(6) 7_566 2_665 ?
O2 Cu1B O2 129.3(12) 8_556 7_566 ?
O3 Cu1B Cs1 123.3(10) . 7_666 ?
O3 Cu1B Cs1 125.0(10) . 9_546 ?
O3 Cu1B Cs1 125.0(10) . 8_456 ?
O3 Cu1B Cs1 128.8(10) . 1_444 ?
O3 Cu1B Cu2 39.1(2) . 2_665 ?
O3 Cu1B Cu2 39.1(2) . . ?
O3 Cu1B O2 83.0(4) . 8_556 ?
O3 Cu1B O2 83.0(4) . 7_566 ?
Cu1A Cu2 Cu1A 180.0 . 7_566 ?
Cu1B Cu2 Cu1A 5.3(5) 7_566 7_566 ?
Cu1B Cu2 Cu1A 5.3(5) 3_565 . ?
Cu1B Cu2 Cu1A 5.3(5) 9_556 7_566 ?
Cu1B Cu2 Cu1A 174.7(5) 3_565 7_566 ?
Cu1B Cu2 Cu1A 174.7(5) . 7_566 ?
Cu1B Cu2 Cu1A 174.7(5) 9_556 . ?
Cu1B Cu2 Cu1A 174.7(5) 7_566 . ?
Cu1B Cu2 Cu1A 5.3(5) . . ?
Cu1B Cu2 Cu1B 170.6(10) 7_566 3_565 ?
Cu1B Cu2 Cu1B 9.4(9) . 3_565 ?
Cu1B Cu2 Cu1B 180.0 9_556 3_565 ?
Cu1B Cu2 Cu1B 170.6(9) . 9_556 ?
Cu1B Cu2 Cu1B 9.4(9) 9_556 7_566 ?
Cu1B Cu2 Cu1B 180.0(12) . 7_566 ?
O2 Cu2 Cu1A 47.46(6) . 7_566 ?
O2 Cu2 Cu1A 132.54(6) . . ?
O2 Cu2 Cu1A 47.46(6) 7_566 . ?
O2 Cu2 Cu1A 132.54(6) 7_566 7_566 ?
O2 Cu2 Cu1B 45.3(2) . 9_556 ?
O2 Cu2 Cu1B 45.3(2) 7_566 . ?
O2 Cu2 Cu1B 45.3(2) 7_566 3_565 ?
O2 Cu2 Cu1B 134.7(2) 7_566 9_556 ?
O2 Cu2 Cu1B 134.7(2) . 3_565 ?
O2 Cu2 Cu1B 134.7(2) . . ?
O2 Cu2 Cu1B 45.3(2) . 7_566 ?
O2 Cu2 Cu1B 134.7(2) 7_566 7_566 ?
O2 Cu2 O2 180.0 . 7_566 ?
O3 Cu2 Cu1A 143.07(7) . 7_566 ?
O3 Cu2 Cu1A 36.93(7) . . ?
O3 Cu2 Cu1A 143.07(7) 7_566 . ?
O3 Cu2 Cu1A 36.93(7) 7_566 7_566 ?
O3 Cu2 Cu1B 140.5(3) . 9_556 ?
O3 Cu2 Cu1B 39.5(3) . 3_565 ?
O3 Cu2 Cu1B 39.5(3) 7_566 7_566 ?
O3 Cu2 Cu1B 140.5(3) 7_566 3_565 ?
O3 Cu2 Cu1B 140.5(3) . 7_566 ?
O3 Cu2 Cu1B 39.5(3) 7_566 9_556 ?
O3 Cu2 Cu1B 39.5(3) . . ?
O3 Cu2 Cu1B 140.5(3) 7_566 . ?
O3 Cu2 O2 95.61(5) 7_566 7_566 ?
O3 Cu2 O2 95.61(5) . . ?
O3 Cu2 O2 84.39(5) 7_566 . ?
O3 Cu2 O2 84.39(5) . 7_566 ?
O3 Cu2 O3 180.0 . 7_566 ?
Cs1 P1 Cs1 3.33(11) 1_445 9_547 ?
Cs1 P1 Cs1 102.17(11) 2_765 8_457 ?
Cs1 P1 Cs1 102.53(9) 7_777 9_547 ?
Cs1 P1 Cs1 4.45(18) 7_777 9_657 ?
Cs1 P1 Cs1 102.17(11) 3_575 9_547 ?
Cs1 P1 Cs1 98.92(12) 7_777 8_457 ?
Cs1 P1 Cs1 102.17(11) 2_765 8_467 ?
Cs1 P1 Cs1 4.45(18) 8_457 9_547 ?
Cs1 P1 Cs1 102.53(9) 7_777 8_467 ?
Cs1 P1 Cs1 105.81(3) 3_575 8_457 ?
Cs1 P1 Cs1 106.0(2) 8_457 8_467 ?
Cs1 P1 Cs1 3.33(11) 1_445 8_457 ?
Cs1 P1 Cs1 102.53(9) 9_547 8_467 ?
Cs1 P1 Cs1 102.53(9) 9_657 8_457 ?
Cs1 P1 Cs1 102.17(11) 3_575 9_657 ?
Cs1 P1 Cs1 105.81(3) 2_765 9_547 ?
Cs1 P1 Cs1 3.33(11) 2_765 9_657 ?
Cs1 P1 Cs1 105.81(3) 1_445 9_657 ?
Cs1 P1 Cs1 106.0(2) 9_657 9_547 ?
Cs1 P1 Cs1 105.41(15) 3_575 2_765 ?
Cs1 P1 Cs1 3.33(11) 3_575 8_467 ?
Cs1 P1 Cs1 105.41(15) 3_575 1_445 ?
Cs1 P1 Cs1 105.81(3) 1_445 8_467 ?
Cs1 P1 Cs1 105.41(15) 2_765 1_445 ?
Cs1 P1 Cs1 98.92(12) 9_657 8_467 ?
Cs1 P1 Cs1 105.81(3) 3_575 7_777 ?
Cs1 P1 Cs1 3.33(11) 2_765 7_777 ?
Cs1 P1 Cs1 102.17(11) 1_445 7_777 ?
O1 P1 Cs1 66.72(13) . 2_765 ?
O1 P1 Cs1 64.26(8) . 8_457 ?
O1 P1 Cs1 64.26(8) . 8_467 ?
O1 P1 Cs1 66.72(13) . 1_445 ?
O1 P1 Cs1 64.26(8) . 9_547 ?
O1 P1 Cs1 64.26(8) . 7_777 ?
O1 P1 Cs1 64.26(8) . 9_657 ?
O1 P1 Cs1 66.72(13) . 3_575 ?
O1 P1 O2 109.90(3) . . ?
O1 P1 O2 109.90(3) . 2_665 ?
O1 P1 O2 109.90(3) . 3_565 ?
O2 P1 Cs1 173.73(7) . 7_777 ?
O2 P1 Cs1 72.71(7) . 3_575 ?
O2 P1 Cs1 72.13(11) 2_665 8_457 ?
O2 P1 Cs1 176.62(14) 2_665 3_575 ?
O2 P1 Cs1 72.71(7) . 1_445 ?
O2 P1 Cs1 75.90(6) 3_565 7_777 ?
O2 P1 Cs1 75.90(7) . 8_467 ?
O2 P1 Cs1 173.73(7) 3_565 8_457 ?
O2 P1 Cs1 173.73(7) 3_565 9_547 ?
O2 P1 Cs1 173.73(7) . 9_657 ?
O2 P1 Cs1 72.13(11) . 9_547 ?
O2 P1 Cs1 72.13(11) 3_565 8_467 ?
O2 P1 Cs1 75.90(7) 2_665 9_547 ?
O2 P1 Cs1 173.73(7) 2_665 8_467 ?
O2 P1 Cs1 72.13(11) 2_665 7_777 ?
O2 P1 Cs1 176.62(14) 3_565 1_445 ?
O2 P1 Cs1 72.71(7) 3_565 2_765 ?
O2 P1 Cs1 72.71(7) 2_665 1_445 ?
O2 P1 Cs1 176.62(14) . 2_765 ?
O2 P1 Cs1 75.90(6) . 8_457 ?
O2 P1 Cs1 72.70(7) 2_665 2_765 ?
O2 P1 Cs1 72.70(7) 3_565 3_575 ?
O2 P1 Cs1 72.13(11) 3_565 9_657 ?
O2 P1 Cs1 75.90(7) 2_665 9_657 ?
O2 P1 O2 109.04(3) 3_565 2_665 ?
O2 P1 O2 109.04(3) . 2_665 ?
O2 P1 O2 109.03(3) 3_565 . ?
Cs1 O1 Cs1 114.79(18) 7_777 8_457 ?
Cs1 O1 Cs1 122.44(10) 2_765 9_547 ?
Cs1 O1 Cs1 4.9(2) 7_777 9_657 ?
Cs1 O1 Cs1 122.44(10) 1_445 9_657 ?
Cs1 O1 Cs1 119.994(5) 3_575 1_445 ?
Cs1 O1 Cs1 117.51(10) 3_575 9_547 ?
Cs1 O1 Cs1 119.994(5) 3_575 2_765 ?
Cs1 O1 Cs1 4.9(2) 8_457 9_547 ?
Cs1 O1 Cs1 119.993(4) 1_445 2_765 ?
Cs1 O1 Cs1 117.51(10) 3_575 9_657 ?
Cs1 O1 Cs1 122.44(10) 3_575 7_777 ?
Cs1 O1 Cs1 4.38(15) 2_765 9_657 ?
Cs1 O1 Cs1 124.6(2) 9_657 9_547 ?
Cs1 O1 Cs1 119.70(2) 8_457 9_657 ?
Cs1 O1 Cs1 4.38(15) 2_765 7_777 ?
Cs1 O1 Cs1 4.38(15) 1_445 9_547 ?
Cs1 O1 Cs1 122.44(10) 3_575 8_457 ?
Cs1 O1 Cs1 119.70(2) 7_777 9_547 ?
Cs1 O1 Cs1 4.38(15) 1_445 8_457 ?
Cs1 O1 Cs1 117.51(10) 2_765 8_457 ?
Cs1 O1 Cs1 117.51(10) 1_445 7_777 ?
Cu1A O1 Cs1 90.47(12) 1_556 3_575 ?
Cu1A O1 Cs1 86.85(11) 1_556 7_777 ?
Cu1A O1 Cs1 86.85(11) 1_556 9_547 ?
Cu1A O1 Cs1 86.85(11) 1_556 8_457 ?
Cu1A O1 Cs1 90.47(11) 1_556 2_765 ?
Cu1A O1 Cs1 90.47(12) 1_556 1_445 ?
Cu1A O1 Cs1 86.85(11) 1_556 9_657 ?
Cu1A O1 Cu1B 8.6(8) 1_556 3_566 ?
Cu1A O1 Cu1B 8.6(8) 1_556 2_666 ?
Cu1A O1 Cu1B 8.6(8) 1_556 1_556 ?
Cu1B O1 Cs1 94.8(4) 2_666 3_575 ?
Cu1B O1 Cs1 94.8(4) 3_566 2_765 ?
Cu1B O1 Cs1 78.2(9) 1_556 8_457 ?
Cu1B O1 Cs1 94.8(4) 1_556 3_575 ?
Cu1B O1 Cs1 91.5(5) 3_566 8_457 ?
Cu1B O1 Cs1 91.5(5) 3_566 7_777 ?
Cu1B O1 Cs1 91.5(5) 2_666 9_547 ?
Cu1B O1 Cs1 78.2(9) 2_666 7_777 ?
Cu1B O1 Cs1 81.9(9) 3_566 3_575 ?
Cu1B O1 Cs1 94.8(4) 1_556 2_765 ?
Cu1B O1 Cs1 90.8(4) 2_666 8_457 ?
Cu1B O1 Cs1 90.8(4) 1_556 7_777 ?
Cu1B O1 Cs1 90.8(4) 3_566 9_547 ?
Cu1B O1 Cs1 91.5(5) 1_556 9_657 ?
Cu1B O1 Cs1 78.2(9) 1_556 9_547 ?
Cu1B O1 Cs1 94.8(4) 3_566 1_445 ?
Cu1B O1 Cs1 81.9(9) 2_666 2_765 ?
Cu1B O1 Cs1 94.8(4) 2_666 1_445 ?
Cu1B O1 Cs1 81.9(9) 1_556 1_445 ?
Cu1B O1 Cs1 90.8(4) 3_566 9_657 ?
Cu1B O1 Cs1 78.2(9) 2_666 9_657 ?
Cu1B O1 Cu1B 14.9(15) 2_666 1_556 ?
Cu1B O1 Cu1B 14.9(15) 3_566 2_666 ?
Cu1B O1 Cu1B 14.9(15) 3_566 1_556 ?
P1 O1 Cs1 93.15(11) . 9_547 ?
P1 O1 Cs1 89.53(12) . 2_765 ?
P1 O1 Cs1 93.15(11) . 7_777 ?
P1 O1 Cs1 89.53(12) . 3_575 ?
P1 O1 Cs1 89.53(12) . 1_445 ?
P1 O1 Cs1 93.15(11) . 9_657 ?
P1 O1 Cs1 93.15(11) . 8_457 ?
P1 O1 Cu1A 180.0 . 1_556 ?
P1 O1 Cu1B 171.4(9) . 2_666 ?
P1 O1 Cu1B 171.4(8) . 3_566 ?
P1 O1 Cu1B 171.4(9) . 1_556 ?
Cs1 O2 Cs1 4.08(16) 1_445 2_655 ?
Cs1 O2 Cs1 4.33(13) 7_677 2_665 ?
Cs1 O2 Cs1 4.08(16) 3_575 2_665 ?
Cs1 O2 Cs1 109.17(9) 7_677 2_655 ?
Cs1 O2 Cs1 105.33(11) 9_547 7_677 ?
Cs1 O2 Cs1 109.17(9) 9_547 2_665 ?
Cs1 O2 Cs1 112.4(2) 1_445 2_665 ?
Cs1 O2 Cs1 3.80(8) 3_575 7_677 ?
Cs1 O2 Cs1 108.52(11) 1_445 7_677 ?
Cs1 O2 Cs1 112.4(2) 3_575 2_655 ?
Cs1 O2 Cs1 111.6(3) 3_575 1_445 ?
Cs1 O2 Cs1 4.33(13) 9_547 2_655 ?
Cs1 O2 Cs1 108.52(11) 3_575 9_547 ?
Cs1 O2 Cs1 112.9(2) 2_665 2_655 ?
Cs1 O2 Cs1 3.80(8) 1_445 9_547 ?
Cu1A O2 Cs1 80.52(8) 7_566 1_445 ?
Cu1A O2 Cs1 76.88(13) 7_566 2_655 ?
Cu1A O2 Cs1 76.87(13) 7_566 2_665 ?
Cu1A O2 Cs1 80.52(8) 7_566 3_575 ?
Cu1A O2 Cs1 77.63(10) 7_566 9_547 ?
Cu1A O2 Cs1 77.63(10) 7_566 7_677 ?
Cu1B O2 Cs1 71.6(6) 9_556 9_547 ?
Cu1B O2 Cs1 82.0(6) 7_566 2_655 ?
Cu1B O2 Cs1 74.4(7) 7_566 3_575 ?
Cu1B O2 Cs1 82.5(5) 7_566 9_547 ?
Cu1B O2 Cs1 85.5(6) 7_566 1_445 ?
Cu1B O2 Cs1 82.5(5) 9_556 7_677 ?
Cu1B O2 Cs1 70.7(7) 9_556 2_655 ?
Cu1B O2 Cs1 71.6(7) 7_566 7_677 ?
Cu1B O2 Cs1 74.4(7) 9_556 1_445 ?
Cu1B O2 Cs1 70.7(7) 7_566 2_665 ?
Cu1B O2 Cs1 85.5(6) 9_556 3_575 ?
Cu1B O2 Cs1 82.0(6) 9_556 2_665 ?
Cu1B O2 Cu1A 6.7(7) 9_556 7_566 ?
Cu1B O2 Cu1A 6.7(7) 7_566 7_566 ?
Cu1B O2 Cu1B 13.3(14) 9_556 7_566 ?
Cu2 O2 Cs1 122.38(14) . 1_445 ?
Cu2 O2 Cs1 120.08(7) . 2_655 ?
Cu2 O2 Cs1 124.41(6) . 7_677 ?
Cu2 O2 Cs1 120.08(7) . 2_665 ?
Cu2 O2 Cs1 124.41(6) . 9_547 ?
Cu2 O2 Cs1 122.38(14) . 3_575 ?
Cu2 O2 Cu1A 89.40(13) . 7_566 ?
Cu2 O2 Cu1B 90.4(3) . 9_556 ?
Cu2 O2 Cu1B 90.4(3) . 7_566 ?
P1 O2 Cs1 87.19(8) . 2_655 ?
P1 O2 Cs1 84.76(7) . 9_547 ?
P1 O2 Cs1 83.12(9) . 1_445 ?
P1 O2 Cs1 84.76(7) . 7_677 ?
P1 O2 Cs1 83.12(9) . 3_575 ?
P1 O2 Cs1 87.19(8) . 2_665 ?
P1 O2 Cu1A 150.65(13) . 7_566 ?
P1 O2 Cu1B 149.0(4) . 9_556 ?
P1 O2 Cu1B 149.0(4) . 7_566 ?
P1 O2 Cu2 119.96(5) . . ?
Cu1A O3 Cu1B 8.4(8) . 3_565 ?
Cu1A O3 Cu1B 8.4(8) . 2_665 ?
Cu1A O3 Cu1B 8.4(8) . . ?
Cu1A O3 Cu2 105.66(4) . 2_665 ?
Cu1A O3 Cu2 105.66(4) . . ?
Cu1A O3 Cu2 105.66(4) . 3_565 ?
Cu1B O3 Cu1B 14.5(14) . 3_565 ?
Cu1B O3 Cu1B 14.5(14) 3_565 2_665 ?
Cu1B O3 Cu1B 14.5(14) . 2_665 ?
Cu2 O3 Cu1B 101.3(4) 2_665 2_665 ?
Cu2 O3 Cu1B 101.3(4) 3_565 2_665 ?
Cu2 O3 Cu1B 114.1(8) 3_565 . ?
Cu2 O3 Cu1B 114.1(8) 2_665 3_565 ?
Cu2 O3 Cu1B 114.1(8) . 2_665 ?
Cu2 O3 Cu1B 101.3(4) . . ?
Cu2 O3 Cu1B 101.3(4) 2_665 . ?
Cu2 O3 Cu1B 101.3(4) . 3_565 ?
Cu2 O3 Cu1B 101.3(4) 3_565 3_565 ?
Cu2 O3 Cu2 113.00(3) . 2_665 ?
Cu2 O3 Cu2 113.00(3) 3_565 . ?
Cu2 O3 Cu2 113.00(3) 3_565 2_665 ?

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
Cs1 Cu1A O3 Cu1B 122.48(10) 9_546 . . 2_665 ?
Cs1 Cu1A O3 Cu1B 117.54(10) 8_456 . . 2_665 ?
Cs1 Cu1A O3 Cu1B -117.52(10) 9_546 . . 3_565 ?
Cs1 Cu1A O3 Cu1B 2.48(10) 9_546 . . . ?
Cs1 Cu1A O3 Cu1B -122.46(10) 8_456 . . 3_565 ?
Cs1 Cu1A O3 Cu1B -2.46(10) 8_456 . . . ?
Cs1 Cu1A O3 Cu2 -177.53(10) 9_546 . . 3_565 ?
Cs1 Cu1A O3 Cu2 177.53(10) 8_456 . . 3_565 ?
Cs1 Cu1A O3 Cu2 62.47(10) 9_546 . . 2_665 ?
Cs1 Cu1A O3 Cu2 -62.47(10) 8_456 . . . ?
Cs1 Cu1A O3 Cu2 -57.53(10) 9_546 . . . ?
Cs1 Cu1A O3 Cu2 57.53(10) 8_456 . . 2_665 ?
Cs1 Cu1B O3 Cu1A 177.08(13) 8_456 . . . ?
Cs1 Cu1B O3 Cu1A -179.993(14) 7_666 . . . ?
Cs1 Cu1B O3 Cu1A -179.993(14) 1_444 . . . ?
Cs1 Cu1B O3 Cu1A -177.07(14) 9_546 . . . ?
Cs1 Cu1B O3 Cu1B -149.72(5) 7_666 . . 3_565 ?
Cs1 Cu1B O3 Cu1B -152.65(12) 8_456 . . 3_565 ?
Cs1 Cu1B O3 Cu1B 149.74(5) 7_666 . . 2_665 ?
Cs1 Cu1B O3 Cu1B -149.73(5) 1_444 . . 3_565 ?
Cs1 Cu1B O3 Cu1B -146.80(16) 9_546 . . 3_565 ?
Cs1 Cu1B O3 Cu1B 149.74(5) 1_444 . . 2_665 ?
Cs1 Cu1B O3 Cu1B 152.66(12) 9_546 . . 2_665 ?
Cs1 Cu1B O3 Cu1B 146.82(16) 8_456 . . 2_665 ?
Cs1 Cu1B O3 Cu2 61.19(14) 9_546 . . 2_665 ?
Cs1 Cu1B O3 Cu2 -61.19(14) 8_456 . . . ?
Cs1 Cu1B O3 Cu2 180.000(0) 1_444 . . 3_565 ?
Cs1 Cu1B O3 Cu2 -58.26(14) 7_666 . . . ?
Cs1 Cu1B O3 Cu2 -58.26(14) 1_444 . . . ?
Cs1 Cu1B O3 Cu2 58.27(14) 1_444 . . 2_665 ?
Cs1 Cu1B O3 Cu2 180.001(1) 7_666 . . 3_565 ?
Cs1 Cu1B O3 Cu2 58.27(14) 7_666 . . 2_665 ?
Cs1 Cu1B O3 Cu2 -55.3(2) 9_546 . . . ?
Cs1 Cu1B O3 Cu2 177.08(13) 8_456 . . 3_565 ?
Cs1 Cu1B O3 Cu2 -177.07(13) 9_546 . . 3_565 ?
Cs1 Cu1B O3 Cu2 55.3(2) 8_456 . . 2_665 ?
Cs1 P1 O1 Cs1 2.47(10) 2_765 . . 9_657 ?
Cs1 P1 O1 Cs1 -117.53(10) 2_765 . . 8_457 ?
Cs1 P1 O1 Cs1 -117.53(10) 7_777 . . 1_445 ?
Cs1 P1 O1 Cs1 -4.9(2) 9_657 . . 7_777 ?
Cs1 P1 O1 Cs1 -117.53(10) 9_547 . . 3_575 ?
Cs1 P1 O1 Cs1 4.9(2) 7_777 . . 9_657 ?
Cs1 P1 O1 Cs1 -2.47(10) 9_657 . . 2_765 ?
Cs1 P1 O1 Cs1 120.001(0) 8_457 . . 9_657 ?
Cs1 P1 O1 Cs1 4.9(2) 9_547 . . 8_457 ?
Cs1 P1 O1 Cs1 124.9(2) 9_547 . . 9_657 ?
Cs1 P1 O1 Cs1 120.000(1) 3_575 . . 1_445 ?
Cs1 P1 O1 Cs1 -115.1(2) 8_467 . . 9_657 ?
Cs1 P1 O1 Cs1 119.999(1) 1_445 . . 2_765 ?
Cs1 P1 O1 Cs1 117.53(10) 3_575 . . 9_547 ?
Cs1 P1 O1 Cs1 122.47(10) 9_547 . . 2_765 ?
Cs1 P1 O1 Cs1 -122.47(10) 2_765 . . 9_547 ?
Cs1 P1 O1 Cs1 -115.1(2) 7_777 . . 8_457 ?
Cs1 P1 O1 Cs1 -2.47(10) 1_445 . . 9_547 ?
Cs1 P1 O1 Cs1 -117.53(10) 3_575 . . 9_657 ?
Cs1 P1 O1 Cs1 -120.001(1) 7_777 . . 9_547 ?
Cs1 P1 O1 Cs1 -2.47(10) 8_457 . . 1_445 ?
Cs1 P1 O1 Cs1 -124.9(2) 9_657 . . 9_547 ?
Cs1 P1 O1 Cs1 -119.999(0) 2_765 . . 1_445 ?
Cs1 P1 O1 Cs1 2.47(10) 9_547 . . 1_445 ?
Cs1 P1 O1 Cs1 -122.47(10) 9_657 . . 1_445 ?
Cs1 P1 O1 Cs1 120.000(1) 8_467 . . 9_547 ?
Cs1 P1 O1 Cs1 2.47(10) 7_777 . . 2_765 ?
Cs1 P1 O1 Cs1 115.1(2) 8_457 . . 7_777 ?
Cs1 P1 O1 Cs1 117.53(10) 8_457 . . 2_765 ?
Cs1 P1 O1 Cs1 120.001(0) 9_547 . . 7_777 ?
Cs1 P1 O1 Cs1 122.47(10) 3_575 . . 8_457 ?
Cs1 P1 O1 Cs1 -120.000(1) 8_467 . . 7_777 ?
Cs1 P1 O1 Cs1 2.47(10) 1_445 . . 8_457 ?
Cs1 P1 O1 Cs1 -122.47(10) 3_575 . . 7_777 ?
Cs1 P1 O1 Cs1 -120.001(0) 9_657 . . 8_457 ?
Cs1 P1 O1 Cs1 117.53(10) 1_445 . . 7_777 ?
Cs1 P1 O1 Cs1 124.9(2) 8_467 . . 8_457 ?
Cs1 P1 O1 Cs1 -120.000(1) 3_575 . . 2_765 ?
Cs1 P1 O1 Cs1 -122.47(10) 8_457 . . 3_575 ?
Cs1 P1 O1 Cs1 122.47(10) 8_467 . . 1_445 ?
Cs1 P1 O1 Cs1 122.47(10) 1_445 . . 9_657 ?
Cs1 P1 O1 Cs1 120.000(1) 2_765 . . 3_575 ?
Cs1 P1 O1 Cs1 -117.53(10) 8_467 . . 2_765 ?
Cs1 P1 O1 Cs1 -120.000(1) 1_445 . . 3_575 ?
Cs1 P1 O1 Cs1 -2.47(10) 2_765 . . 7_777 ?
Cs1 P1 O1 Cs1 122.47(10) 7_777 . . 3_575 ?
Cs1 P1 O1 Cs1 117.53(10) 9_657 . . 3_575 ?
Cs1 P1 O1 Cs1 -4.9(2) 8_457 . . 9_547 ?
Cs1 P1 O1 Cs1 2.47(10) 8_467 . . 3_575 ?
Cs1 P1 O2 Cs1 112.9(2) 1_445 . . 3_575 ?
Cs1 P1 O2 Cs1 0.143(11) 3_575 . . 2_665 ?
Cs1 P1 O2 Cs1 -3.59(13) 9_547 . . 2_655 ?
Cs1 P1 O2 Cs1 111.87(2) 8_457 . . 3_575 ?
Cs1 P1 O2 Cs1 1.1(2) 8_467 . . 2_665 ?
Cs1 P1 O2 Cs1 109.41(11) 9_547 . . 3_575 ?
Cs1 P1 O2 Cs1 108.42(13) 8_457 . . 7_677 ?
Cs1 P1 O2 Cs1 1.0(2) 8_467 . . 3_575 ?
Cs1 P1 O2 Cs1 112.011(16) 8_457 . . 2_665 ?
Cs1 P1 O2 Cs1 -112.9(2) 3_575 . . 1_445 ?
Cs1 P1 O2 Cs1 -0.143(10) 1_445 . . 2_655 ?
Cs1 P1 O2 Cs1 -1.0(2) 8_457 . . 1_445 ?
Cs1 P1 O2 Cs1 109.41(11) 1_445 . . 7_677 ?
Cs1 P1 O2 Cs1 -3.44(14) 9_547 . . 1_445 ?
Cs1 P1 O2 Cs1 -2.46(10) 8_467 . . 7_677 ?
Cs1 P1 O2 Cs1 -111.87(2) 8_467 . . 1_445 ?
Cs1 P1 O2 Cs1 113.0(2) 1_445 . . 2_665 ?
Cs1 P1 O2 Cs1 -109.41(11) 3_575 . . 9_547 ?
Cs1 P1 O2 Cs1 109.55(10) 9_547 . . 2_665 ?
Cs1 P1 O2 Cs1 3.44(14) 1_445 . . 9_547 ?
Cs1 P1 O2 Cs1 -113.0(2) 3_575 . . 2_655 ?
Cs1 P1 O2 Cs1 2.46(10) 8_457 . . 9_547 ?
Cs1 P1 O2 Cs1 -1.1(2) 8_457 . . 2_655 ?
Cs1 P1 O2 Cs1 -108.42(13) 8_467 . . 9_547 ?
Cs1 P1 O2 Cs1 -112.012(17) 8_467 . . 2_655 ?
Cs1 P1 O2 Cs1 -3.44(14) 3_575 . . 7_677 ?
Cs1 P1 O2 Cs1 105.96(11) 9_547 . . 7_677 ?
Cs1 P1 O2 Cu1A 56.43(12) 1_445 . . 7_566 ?
Cs1 P1 O2 Cu1A 52.98(6) 9_547 . . 7_566 ?
Cs1 P1 O2 Cu1A -56.42(12) 3_575 . . 7_566 ?
Cs1 P1 O2 Cu1A 55.44(10) 8_457 . . 7_566 ?
Cs1 P1 O2 Cu1A -55.44(10) 8_467 . . 7_566 ?
Cs1 P1 O2 Cu1B -69.4(13) 3_575 . . 9_556 ?
Cs1 P1 O2 Cu1B -42.5(13) 8_467 . . 7_566 ?
Cs1 P1 O2 Cu1B 69.4(13) 1_445 . . 7_566 ?
Cs1 P1 O2 Cu1B 43.5(13) 1_445 . . 9_556 ?
Cs1 P1 O2 Cu1B -43.5(13) 3_575 . . 7_566 ?
Cs1 P1 O2 Cu1B 42.5(13) 8_457 . . 9_556 ?
Cs1 P1 O2 Cu1B 65.9(13) 9_547 . . 7_566 ?
Cs1 P1 O2 Cu1B 40.0(13) 9_547 . . 9_556 ?
Cs1 P1 O2 Cu1B -68.4(13) 8_467 . . 9_556 ?
Cs1 P1 O2 Cu1B 68.4(13) 8_457 . . 7_566 ?
Cs1 P1 O2 Cu2 -123.57(12) 1_445 . . . ?
Cs1 P1 O2 Cu2 -124.56(10) 8_457 . . . ?
Cs1 P1 O2 Cu2 123.57(12) 3_575 . . . ?
Cs1 P1 O2 Cu2 -127.02(6) 9_547 . . . ?
Cs1 P1 O2 Cu2 124.56(10) 8_467 . . . ?
Cu1A Cu2 O3 Cu1A 180.001(0) 7_566 . . . ?
Cu1A Cu2 O3 Cu1B 0.001(1) . . . 2_665 ?
Cu1A Cu2 O3 Cu1B 180.0 7_566 . . 2_665 ?
Cu1A Cu2 O3 Cu1B -7.4(7) . . . . ?
Cu1A Cu2 O3 Cu1B -172.6(7) 7_566 . . 3_565 ?
Cu1A Cu2 O3 Cu1B 7.4(7) . . . 3_565 ?
Cu1A Cu2 O3 Cu1B 172.6(7) 7_566 . . . ?
Cu1A Cu2 O3 Cu2 115.06(5) . . . 3_565 ?
Cu1A Cu2 O3 Cu2 64.94(6) 7_566 . . 2_665 ?
Cu1A Cu2 O3 Cu2 -64.94(5) 7_566 . . 3_565 ?
Cu1A Cu2 O3 Cu2 -115.06(6) . . . 2_665 ?
Cu1B Cu1A O3 Cu1B 120.000(10) 3_565 . . . ?
Cu1B Cu1A O3 Cu1B -120.000(18) 3_565 . . 2_665 ?
Cu1B Cu1A O3 Cu1B -120.000(10) 2_665 . . . ?
Cu1B Cu1A O3 Cu1B 120.00(3) 2_665 . . 3_565 ?
Cu1B Cu1A O3 Cu2 -60.006(3) 3_565 . . 3_565 ?
Cu1B Cu1A O3 Cu2 -60.006(16) 2_665 . . 2_665 ?
Cu1B Cu1A O3 Cu2 179.994(16) 2_665 . . . ?
Cu1B Cu1A O3 Cu2 59.994(16) 2_665 . . 3_565 ?
Cu1B Cu1A O3 Cu2 59.994(4) 3_565 . . . ?
Cu1B Cu1A O3 Cu2 179.994(4) 3_565 . . 2_665 ?
Cu1B Cu1B O3 Cu1A -30.27(3) 3_565 . . . ?
Cu1B Cu1B O3 Cu1A 30.27(6) 2_665 . . . ?
Cu1B Cu1B O3 Cu1B -60.54(8) 3_565 . . 2_665 ?
Cu1B Cu1B O3 Cu1B 60.54(12) 2_665 . . 3_565 ?
Cu1B Cu1B O3 Cu2 -30.27(7) 3_565 . . 3_565 ?
Cu1B Cu1B O3 Cu2 30.26(6) 2_665 . . 3_565 ?
Cu1B Cu1B O3 Cu2 152.0(2) 2_665 . . . ?
Cu1B Cu1B O3 Cu2 -91.47(8) 2_665 . . 2_665 ?
Cu1B Cu1B O3 Cu2 -152.0(2) 3_565 . . 2_665 ?
Cu1B Cu1B O3 Cu2 91.46(10) 3_565 . . . ?
Cu1B Cu2 O3 Cu1A -172.6(7) 7_566 . . . ?
Cu1B Cu2 O3 Cu1A 172.6(7) 9_556 . . . ?
Cu1B Cu2 O3 Cu1A -7.4(7) 3_565 . . . ?
Cu1B Cu2 O3 Cu1A 7.4(7) . . . . ?
Cu1B Cu2 O3 Cu1B 172.6(7) 9_556 . . 2_665 ?
Cu1B Cu2 O3 Cu1B 165.2(14) 9_556 . . . ?
Cu1B Cu2 O3 Cu1B -165.2(14) 7_566 . . 3_565 ?
Cu1B Cu2 O3 Cu1B 7.4(7) . . . 2_665 ?
Cu1B Cu2 O3 Cu1B -172.6(7) 7_566 . . 2_665 ?
Cu1B Cu2 O3 Cu1B -14.8(14) 3_565 . . . ?
Cu1B Cu2 O3 Cu1B -7.4(7) 3_565 . . 2_665 ?
Cu1B Cu2 O3 Cu1B 14.8(14) . . . 3_565 ?
Cu1B Cu2 O3 Cu1B 180.000(1) 9_556 . . 3_565 ?
Cu1B Cu2 O3 Cu1B 180.000(1) 7_566 . . . ?
Cu1B Cu2 O3 Cu2 -122.5(7) 3_565 . . 2_665 ?
Cu1B Cu2 O3 Cu2 107.6(7) 3_565 . . 3_565 ?
Cu1B Cu2 O3 Cu2 72.4(7) 7_566 . . 2_665 ?
Cu1B Cu2 O3 Cu2 122.5(7) . . . 3_565 ?
Cu1B Cu2 O3 Cu2 -107.6(7) . . . 2_665 ?
Cu1B Cu2 O3 Cu2 -72.4(7) 9_556 . . 3_565 ?
Cu1B Cu2 O3 Cu2 -57.5(7) 7_566 . . 3_565 ?
Cu1B Cu2 O3 Cu2 57.5(7) 9_556 . . 2_665 ?
Cu2 Cu1A O3 Cu1B -179.994(9) 3_565 . . . ?
Cu2 Cu1A O3 Cu1B -59.994(18) . . . 3_565 ?
Cu2 Cu1A O3 Cu1B -59.994(18) 3_565 . . 2_665 ?
Cu2 Cu1A O3 Cu1B 60.006(8) . . . . ?
Cu2 Cu1A O3 Cu1B 60.006(18) 2_665 . . 2_665 ?
Cu2 Cu1A O3 Cu1B -59.994(9) 2_665 . . . ?
Cu2 Cu1A O3 Cu1B -179.994(19) . . . 2_665 ?
Cu2 Cu1A O3 Cu1B 60.006(18) 3_565 . . 3_565 ?
Cu2 Cu1A O3 Cu1B -179.994(18) 2_665 . . 3_565 ?
Cu2 Cu1A O3 Cu2 120.000(1) 2_665 . . 3_565 ?
Cu2 Cu1A O3 Cu2 -120.000(0) . . . 3_565 ?
Cu2 Cu1A O3 Cu2 -120.000(1) 2_665 . . . ?
Cu2 Cu1A O3 Cu2 120.000(1) 3_565 . . . ?
Cu2 Cu1A O3 Cu2 -120.000(1) 3_565 . . 2_665 ?
Cu2 Cu1A O3 Cu2 120.000(0) . . . 2_665 ?
Cu2 Cu1B O3 Cu1A -121.73(12) . . . . ?
Cu2 Cu1B O3 Cu1A 121.74(14) 2_665 . . . ?
Cu2 Cu1B O3 Cu1B -91.46(9) . . . 3_565 ?
Cu2 Cu1B O3 Cu1B -152.00(18) . . . 2_665 ?
Cu2 Cu1B O3 Cu1B 152.0(2) 2_665 . . 3_565 ?
Cu2 Cu1B O3 Cu1B 91.47(9) 2_665 . . 2_665 ?
Cu2 Cu1B O3 Cu2 116.5(3) . . . 2_665 ?
Cu2 Cu1B O3 Cu2 -116.5(3) 2_665 . . . ?
Cu2 Cu1B O3 Cu2 121.73(14) 2_665 . . 3_565 ?
Cu2 Cu1B O3 Cu2 -121.74(14) . . . 3_565 ?
O1 Cu1B O3 Cu1A 0.003(3) 1_554 . . . ?
O1 Cu1B O3 Cu1B 30.27(5) 1_554 . . 3_565 ?
O1 Cu1B O3 Cu1B -30.27(5) 1_554 . . 2_665 ?
O1 Cu1B O3 Cu2 -0.003(5) 1_554 . . 3_565 ?
O1 Cu1B O3 Cu2 -121.74(14) 1_554 . . 2_665 ?
O1 Cu1B O3 Cu2 121.73(13) 1_554 . . . ?
O1 P1 O2 Cs1 -56.43(12) . . . 1_445 ?
O1 P1 O2 Cs1 56.57(11) . . . 2_665 ?
O1 P1 O2 Cs1 56.43(12) . . . 3_575 ?
O1 P1 O2 Cs1 52.98(6) . . . 7_677 ?
O1 P1 O2 Cs1 -56.57(11) . . . 2_655 ?
O1 P1 O2 Cs1 -52.98(6) . . . 9_547 ?
O1 P1 O2 Cu1A 0.001(1) . . . 7_566 ?
O1 P1 O2 Cu1B -12.9(13) . . . 9_556 ?
O1 P1 O2 Cu1B 12.9(13) . . . 7_566 ?
O1 P1 O2 Cu2 180.0 . . . . ?
O2 Cu1A O3 Cu1B -59.993(18) 9_666 . . 2_665 ?
O2 Cu1A O3 Cu1B -179.993(18) 7_566 . . 2_665 ?
O2 Cu1A O3 Cu1B -59.994(18) 7_566 . . 3_565 ?
O2 Cu1A O3 Cu1B -179.993(18) 8_556 . . 3_565 ?
O2 Cu1A O3 Cu1B -59.993(8) 8_556 . . . ?
O2 Cu1A O3 Cu1B -179.993(9) 9_666 . . . ?
O2 Cu1A O3 Cu1B 60.007(9) 7_566 . . . ?
O2 Cu1A O3 Cu1B 60.007(18) 9_666 . . 3_565 ?
O2 Cu1A O3 Cu1B 60.007(19) 8_556 . . 2_665 ?
O2 Cu1A O3 Cu2 120.001(0) 8_556 . . 3_565 ?
O2 Cu1A O3 Cu2 120.001(0) 7_566 . . 2_665 ?
O2 Cu1A O3 Cu2 0.001(0) 9_666 . . 3_565 ?
O2 Cu1A O3 Cu2 -119.999(0) 9_666 . . 2_665 ?
O2 Cu1A O3 Cu2 0.001(0) 8_556 . . 2_665 ?
O2 Cu1A O3 Cu2 0.001(0) 7_566 . . . ?
O2 Cu1A O3 Cu2 120.001(0) 9_666 . . . ?
O2 Cu1A O3 Cu2 -119.999(0) 8_556 . . . ?
O2 Cu1A O3 Cu2 -119.999(0) 7_566 . . 3_565 ?
O2 Cu1B O3 Cu1A -114.4(6) 7_566 . . . ?
O2 Cu1B O3 Cu1A 114.4(6) 8_556 . . . ?
O2 Cu1B O3 Cu1B 84.2(6) 8_556 . . 2_665 ?
O2 Cu1B O3 Cu1B -144.7(5) 7_566 . . 2_665 ?
O2 Cu1B O3 Cu1B -84.2(6) 7_566 . . 3_565 ?
O2 Cu1B O3 Cu1B 144.7(5) 8_556 . . 3_565 ?
O2 Cu1B O3 Cu2 7.3(7) 7_566 . . . ?
O2 Cu1B O3 Cu2 123.8(5) 7_566 . . 2_665 ?
O2 Cu1B O3 Cu2 -114.4(6) 7_566 . . 3_565 ?
O2 Cu1B O3 Cu2 -123.8(5) 8_556 . . . ?
O2 Cu1B O3 Cu2 114.4(6) 8_556 . . 3_565 ?
O2 Cu1B O3 Cu2 -7.3(7) 8_556 . . 2_665 ?
O2 Cu2 O3 Cu1A 180.000(0) . . . . ?
O2 Cu2 O3 Cu1A 0.0 7_566 . . . ?
O2 Cu2 O3 Cu1B -7.4(7) 7_566 . . . ?
O2 Cu2 O3 Cu1B 0.000(0) 7_566 . . 2_665 ?
O2 Cu2 O3 Cu1B 180.001(0) . . . 2_665 ?
O2 Cu2 O3 Cu1B -172.6(7) . . . 3_565 ?
O2 Cu2 O3 Cu1B 172.6(7) . . . . ?
O2 Cu2 O3 Cu1B 7.4(7) 7_566 . . 3_565 ?
O2 Cu2 O3 Cu2 -115.06(5) 7_566 . . 2_665 ?
O2 Cu2 O3 Cu2 64.94(6) . . . 2_665 ?
O2 Cu2 O3 Cu2 -64.94(6) . . . 3_565 ?
O2 Cu2 O3 Cu2 115.06(6) 7_566 . . 3_565 ?
O2 P1 O1 Cs1 57.53(10) 2_665 . . 7_777 ?
O2 P1 O1 Cs1 -57.53(10) 2_665 . . 8_457 ?
O2 P1 O1 Cs1 -62.47(10) 2_665 . . 9_547 ?
O2 P1 O1 Cs1 62.47(10) 2_665 . . 9_657 ?
O2 P1 O1 Cs1 177.53(10) 3_565 . . 9_547 ?
O2 P1 O1 Cs1 -57.53(10) 3_565 . . 9_657 ?
O2 P1 O1 Cs1 -60.000(1) . . . 3_575 ?
O2 P1 O1 Cs1 -177.53(10) . . . 9_657 ?
O2 P1 O1 Cs1 -60.001(0) 3_565 . . 2_765 ?
O2 P1 O1 Cs1 62.47(10) . . . 8_457 ?
O2 P1 O1 Cs1 59.999(1) 2_665 . . 2_765 ?
O2 P1 O1 Cs1 60.000(1) . . . 1_445 ?
O2 P1 O1 Cs1 59.999(1) 3_565 . . 3_575 ?
O2 P1 O1 Cs1 -60.001(0) 2_665 . . 1_445 ?
O2 P1 O1 Cs1 179.999(2) 2_665 . . 3_575 ?
O2 P1 O1 Cs1 -177.53(10) 3_565 . . 8_457 ?
O2 P1 O1 Cs1 180.000(1) . . . 2_765 ?
O2 P1 O1 Cs1 -62.47(10) 3_565 . . 7_777 ?
O2 P1 O1 Cs1 180.000(0) 3_565 . . 1_445 ?
O2 P1 O1 Cs1 57.53(10) . . . 9_547 ?
O2 P1 O1 Cs1 177.53(10) . . . 7_777 ?
O2 P1 O2 Cs1 -177.10(11) 3_565 . . 2_655 ?
O2 P1 O2 Cs1 63.96(12) 2_665 . . 2_655 ?
O2 P1 O2 Cs1 64.10(12) 2_665 . . 1_445 ?
O2 P1 O2 Cs1 -67.54(7) 3_565 . . 7_677 ?
O2 P1 O2 Cs1 -176.95(12) 3_565 . . 1_445 ?
O2 P1 O2 Cs1 173.51(6) 2_665 . . 7_677 ?
O2 P1 O2 Cs1 -173.51(6) 3_565 . . 9_547 ?
O2 P1 O2 Cs1 -63.96(12) 3_565 . . 2_665 ?
O2 P1 O2 Cs1 -64.10(12) 3_565 . . 3_575 ?
O2 P1 O2 Cs1 177.10(11) 2_665 . . 2_665 ?
O2 P1 O2 Cs1 176.95(12) 2_665 . . 3_575 ?
O2 P1 O2 Cs1 67.55(7) 2_665 . . 9_547 ?
O2 P1 O2 Cu1A 120.53(4) 2_665 . . 7_566 ?
O2 P1 O2 Cu1A -120.52(4) 3_565 . . 7_566 ?
O2 P1 O2 Cu1B -107.6(13) 3_565 . . 7_566 ?
O2 P1 O2 Cu1B 107.6(13) 2_665 . . 9_556 ?
O2 P1 O2 Cu1B 133.5(13) 2_665 . . 7_566 ?
O2 P1 O2 Cu1B -133.5(13) 3_565 . . 9_556 ?
O2 P1 O2 Cu2 59.47(4) 3_565 . . . ?
O2 P1 O2 Cu2 -59.47(4) 2_665 . . . ?

_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 1.279
_oxdiff_exptl_absorpt_empirical_full_min 0.763
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_vki_300_00
_database_code_depnum_ccdc_archive 'CCDC 2450795'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-05-13 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_audit_creation_date             2025-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '6(I0.167), Cu5 O10 V2, K'
_chemical_formula_sum            'Cu5 I K O10 V2'
_chemical_formula_weight         745.58
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'K3 I3 Cu15 V6 O30'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           157
_space_group_name_H-M_alt        'P 3 1 m'
_space_group_name_Hall           'P 3 -2'
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'

_cell_length_a                   11.0993(2)
_cell_length_b                   11.0993(2)
_cell_length_c                   8.39400(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     895.55(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    17302
_cell_measurement_temperature    300.0(1)
_cell_measurement_theta_max      41.6200
_cell_measurement_theta_min      2.4030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.200
_exptl_absorpt_correction_T_max  0.475
_exptl_absorpt_correction_T_min  0.217
_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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1029
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
-2 3 12 0.0439
-10 -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

_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.082
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
8.4298 6.8541 2.4392 0.5666 -0.8223 0.0533
9.5443 5.7862 -1.7113 0.5200 -0.7529 0.4033
2.3721 -3.4624 -11.5287 -0.1724 0.2548 0.9515
-7.6603 -7.0375 -4.0496 -0.5647 0.8202 0.0921
-2.5000 3.3775 11.5350 0.1650 -0.2441 -0.9556
-9.5217 -5.8478 1.5366 -0.5234 0.7579 -0.3893
-13.1772 13.8945 0.0832 -0.8003 -0.5521 -0.2338
-9.2836 12.2516 -6.8269 -0.7558 -0.5193 0.3988
1.3865 2.6225 -11.4288 -0.2342 -0.1580 0.9593
13.3267 -13.5758 -1.4161 0.7723 0.5332 0.3454
-0.8037 -3.2241 11.3889 0.2686 0.1818 -0.9460
2.0644 0.0042 11.6973 0.4462 -0.1600 -0.8805
14.7218 -2.8731 0.8345 0.9084 -0.3198 0.2694
-2.7049 0.1252 -11.6081 -0.4822 0.1727 0.8589
-14.7300 2.8777 -0.7495 -0.9065 0.3191 -0.2763
-5.4419 9.6221 9.3165 -0.0782 -0.5818 -0.8095
-2.3926 14.5412 0.9804 -0.1294 -0.9907 -0.0413
0.6050 11.9813 -4.9797 -0.1117 -0.8655 0.4882
5.4330 -9.6983 -9.2735 0.0789 0.5874 0.8054
1.8945 -14.3987 0.0956 0.1291 0.9901 -0.0553
-2.6373 -8.0160 8.3467 0.0790 0.6218 -0.7792
-8.9089 15.4709 1.4455 -0.5082 -0.8302 -0.2291
-7.0824 15.1942 -2.7945 -0.5153 -0.8437 0.1502
8.4687 -15.6285 -0.1181 0.5185 0.8477 0.1120
9.4145 -13.0483 -6.0238 0.4102 0.6678 0.6211

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_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            49551
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.964
_diffrn_reflns_theta_min         2.119
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.0(1)
_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 0.991
_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      0.0599675000
_diffrn_orient_matrix_UB_12      -0.0008931000
_diffrn_orient_matrix_UB_13      0.0275602000
_diffrn_orient_matrix_UB_21      -0.0356487000
_diffrn_orient_matrix_UB_22      -0.0735014000
_diffrn_orient_matrix_UB_23      -0.0073619000
_diffrn_orient_matrix_UB_31      0.0240705000
_diffrn_orient_matrix_UB_32      0.0064799000
_diffrn_orient_matrix_UB_33      -0.0795266000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                3804
_reflns_number_total             4373
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         1.529
_refine_diff_density_min         -1.356
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(3)
_refine_ls_extinction_coef       0.0078(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         4373
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.055
_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)+(0.0333P)²+0.6109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0736
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.52(4)
 0.48(4)
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)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.4356(13) 0.0247(8) Uani 0.80(7) 6 d S T P . .
I1B I 1.0000 1.0000 0.480(9) 0.031(6) Uani 0.20(7) 6 d S T P . .
I1C I 0.3333 0.6667 0.5454(14) 0.0241(11) Uani 0.42(6) 3 d S T P . .
I1D I 0.3333 0.6667 0.506(3) 0.035(2) Uani 0.58(6) 3 d S T P . .
Cu1A Cu 0.35066(8) 0.35066(8) 0.76764(18) 0.0208(2) Uani 1 2 d S T P . .
Cu1B Cu 0.68810(10) 0.68810(10) 0.22442(18) 0.01643(15) Uani 1 2 d S T P . .
Cu2A Cu 0.51002(7) 0.51002(7) 0.49392(15) 0.01197(12) Uani 1 2 d S T P . .
Cu2B Cu 0.83793(8) 0.66604(6) 0.49741(15) 0.01243(9) Uani 1 1 d . . . . .
V1A V 0.34302(8) 0.34302(8) 0.1888(2) 0.00930(18) Uani 1 2 d S T P . .
V1B V 0.67785(9) 0.67785(9) 0.8033(2) 0.00919(17) Uani 1 2 d S T P . .
K1A K 1.0000 1.0000 0.8413(8) 0.0534(17) Uani 0.810(14) 6 d S T P . .
K1B K 1.0000 1.0000 0.032(3) 0.041(5) Uani 0.190(14) 6 d S T P . .
K1C K 0.3038(12) 0.6398(19) 0.1166(14) 0.077(5) Uani 0.245(7) 1 d . . P . .
K1D K 0.3333 0.6667 0.006(3) 0.101(9) Uani 0.26(2) 3 d S T P . .
O1A O 0.3468(5) 0.3468(5) -0.0125(10) 0.0214(12) Uani 1 2 d S T P . .
O1B O 0.6827(6) 0.6827(6) 0.9979(9) 0.0216(12) Uani 1 2 d S T P . .
O2A O 0.3481(4) 0.1981(5) 0.2588(6) 0.0165(7) Uani 1 1 d . . . . .
O2B O 0.4888(5) 0.4888(5) 0.2581(8) 0.0203(11) Uani 1 2 d S T P . .
O2C O 0.5299(5) 0.5299(5) 0.7345(7) 0.0189(10) Uani 1 2 d S T P . .
O2D O 0.8276(4) 0.6821(4) 0.7345(6) 0.0164(7) Uani 1 1 d . . . . .
O3A O 0.3439(4) 0.3439(4) 0.5389(8) 0.0103(9) Uani 1 2 d S T P . .
O3B O 0.6769(4) 0.6769(4) 0.4497(8) 0.0083(9) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.8996(15) . ?
Cu1A Cu2B 2.9578(15) 5_565 ?
Cu1A Cu2B 2.9578(15) 2_655 ?
Cu1A O1A 1.846(8) 1_556 ?
Cu1A O2C 2.009(6) . ?
Cu1A O2D 2.137(5) 5_565 ?
Cu1A O2D 2.137(5) 2_655 ?
Cu1A O3A 1.922(6) . ?
Cu1B Cu2A 3.0040(15) . ?
Cu1B Cu2B 2.9128(15) 4 ?
Cu1B Cu2B 2.9127(15) . ?
Cu1B O1B 1.902(8) 1_554 ?
Cu1B O2A 2.049(5) 6_665 ?
Cu1B O2A 2.049(5) 3_665 ?
Cu1B O2B 2.230(6) . ?
Cu1B O3B 1.895(6) . ?
Cu2A O2B 1.994(6) . ?
Cu2A O2C 2.032(6) . ?
Cu2A O3A 1.882(4) . ?
Cu2A O3B 1.889(4) . ?
Cu2B Cu1A 2.9578(15) 3_665 ?
Cu2B O2A 2.019(5) 3_665 ?
Cu2B O2D 2.007(5) . ?
Cu2B O3A 1.889(3) 3_665 ?
Cu2B O3B 1.893(2) . ?
V1A O1A 1.691(9) . ?
V1A O2A 1.739(5) 4 ?
V1A O2A 1.739(5) . ?
V1A O2B 1.720(6) . ?
V1B O1B 1.635(8) . ?
V1B O2C 1.740(6) . ?
V1B O2D 1.738(5) . ?
V1B O2D 1.738(5) 4 ?
O1A Cu1A 1.846(8) 1_554 ?
O1B Cu1B 1.902(8) 1_556 ?
O2A Cu1B 2.049(5) 2_655 ?
O2A Cu2B 2.019(5) 2_655 ?
O2D Cu1A 2.137(5) 3_665 ?
O3A Cu2B 1.889(3) 2_655 ?
O3A Cu2B 1.889(3) 5_565 ?
O3B Cu2B 1.893(2) 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
Cu2A Cu1A Cu2B 67.42(4) . 5_565 ?
Cu2A Cu1A Cu2B 67.42(4) . 2_655 ?
Cu2B Cu1A Cu2B 63.57(4) 2_655 5_565 ?
O1A Cu1A Cu2A 143.76(19) 1_556 . ?
O1A Cu1A Cu2B 139.29(11) 1_556 5_565 ?
O1A Cu1A Cu2B 139.29(11) 1_556 2_655 ?
O1A Cu1A O2C 99.3(2) 1_556 . ?
O1A Cu1A O2D 96.63(19) 1_556 2_655 ?
O1A Cu1A O2D 96.63(19) 1_556 5_565 ?
O1A Cu1A O3A 176.4(2) 1_556 . ?
O2C Cu1A Cu2A 44.46(17) . . ?
O2C Cu1A Cu2B 104.90(15) . 5_565 ?
O2C Cu1A Cu2B 104.90(15) . 2_655 ?
O2C Cu1A O2D 126.44(13) . 2_655 ?
O2C Cu1A O2D 126.44(13) . 5_565 ?
O2D Cu1A Cu2A 105.89(14) 2_655 . ?
O2D Cu1A Cu2A 105.89(14) 5_565 . ?
O2D Cu1A Cu2B 94.71(13) 5_565 2_655 ?
O2D Cu1A Cu2B 94.71(13) 2_655 5_565 ?
O2D Cu1A Cu2B 42.71(14) 5_565 5_565 ?
O2D Cu1A Cu2B 42.71(14) 2_655 2_655 ?
O2D Cu1A O2D 101.7(2) 5_565 2_655 ?
O3A Cu1A Cu2A 39.83(13) . . ?
O3A Cu1A Cu2B 38.68(7) . 2_655 ?
O3A Cu1A Cu2B 38.68(7) . 5_565 ?
O3A Cu1A O2C 84.3(2) . . ?
O3A Cu1A O2D 81.13(15) . 2_655 ?
O3A Cu1A O2D 81.13(15) . 5_565 ?
Cu2B Cu1B Cu2A 64.39(4) 4 . ?
Cu2B Cu1B Cu2A 64.39(4) . . ?
Cu2B Cu1B Cu2B 69.12(4) . 4 ?
O1B Cu1B Cu2A 137.1(2) 1_554 . ?
O1B Cu1B Cu2B 142.56(8) 1_554 4 ?
O1B Cu1B Cu2B 142.56(8) 1_554 . ?
O1B Cu1B O2A 98.72(15) 1_554 3_665 ?
O1B Cu1B O2A 98.72(15) 1_554 6_665 ?
O1B Cu1B O2B 95.5(3) 1_554 . ?
O2A Cu1B Cu2A 96.77(13) 3_665 . ?
O2A Cu1B Cu2A 96.77(13) 6_665 . ?
O2A Cu1B Cu2B 109.48(14) 3_665 4 ?
O2A Cu1B Cu2B 43.85(14) 6_665 4 ?
O2A Cu1B Cu2B 109.48(14) 6_665 . ?
O2A Cu1B Cu2B 43.85(14) 3_665 . ?
O2A Cu1B O2A 136.7(2) 6_665 3_665 ?
O2A Cu1B O2B 108.66(12) 3_665 . ?
O2A Cu1B O2B 108.66(12) 6_665 . ?
O2B Cu1B Cu2A 41.58(16) . . ?
O2B Cu1B Cu2B 98.15(13) . 4 ?
O2B Cu1B Cu2B 98.15(13) . . ?
O3B Cu1B Cu2A 37.39(13) . . ?
O3B Cu1B Cu2B 39.73(6) . . ?
O3B Cu1B Cu2B 39.73(6) . 4 ?
O3B Cu1B O1B 174.4(2) . 1_554 ?
O3B Cu1B O2A 83.20(15) . 3_665 ?
O3B Cu1B O2A 83.20(15) . 6_665 ?
O3B Cu1B O2B 79.0(2) . . ?
Cu1A Cu2A Cu1B 176.45(5) . . ?
O2B Cu2A Cu1A 135.63(17) . . ?
O2B Cu2A Cu1B 47.92(17) . . ?
O2B Cu2A O2C 179.5(3) . . ?
O2C Cu2A Cu1A 43.83(17) . . ?
O2C Cu2A Cu1B 132.62(18) . . ?
O3A Cu2A Cu1A 40.8(2) . . ?
O3A Cu2A Cu1B 142.7(2) . . ?
O3A Cu2A O2B 94.8(2) . . ?
O3A Cu2A O2C 84.7(3) . . ?
O3A Cu2A O3B 179.8(4) . . ?
O3B Cu2A Cu1A 138.9(2) . . ?
O3B Cu2A Cu1B 37.52(19) . . ?
O3B Cu2A O2B 85.4(3) . . ?
O3B Cu2A O2C 95.1(2) . . ?
Cu1B Cu2B Cu1A 177.83(4) . 3_665 ?
O2A Cu2B Cu1A 133.61(14) 3_665 3_665 ?
O2A Cu2B Cu1B 44.68(14) 3_665 . ?
O2D Cu2B Cu1A 46.24(14) . 3_665 ?
O2D Cu2B Cu1B 135.45(14) . . ?
O2D Cu2B O2A 179.4(2) . 3_665 ?
O3A Cu2B Cu1A 39.5(2) 3_665 3_665 ?
O3A Cu2B Cu1B 138.6(2) 3_665 . ?
O3A Cu2B O2A 94.4(2) 3_665 3_665 ?
O3A Cu2B O2D 85.4(3) 3_665 . ?
O3A Cu2B O3B 178.4(4) 3_665 . ?
O3B Cu2B Cu1A 142.1(2) . 3_665 ?
O3B Cu2B Cu1B 39.77(19) . . ?
O3B Cu2B O2A 84.1(3) . 3_665 ?
O3B Cu2B O2D 96.1(2) . . ?
O1A V1A O2A 110.41(19) . 4 ?
O1A V1A O2A 110.41(19) . . ?
O1A V1A O2B 108.4(3) . . ?
O2A V1A O2A 112.0(3) . 4 ?
O2B V1A O2A 107.8(2) . 4 ?
O2B V1A O2A 107.8(2) . . ?
O1B V1B O2C 111.3(3) . . ?
O1B V1B O2D 108.4(2) . 4 ?
O1B V1B O2D 108.4(2) . . ?
O2D V1B O2C 110.7(2) . . ?
O2D V1B O2C 110.7(2) 4 . ?
O2D V1B O2D 107.2(3) 4 . ?
V1A O1A Cu1A 179.9(7) . 1_554 ?
V1B O1B Cu1B 179.9(7) . 1_556 ?
Cu2B O2A Cu1B 91.47(19) 2_655 2_655 ?
V1A O2A Cu1B 149.9(3) . 2_655 ?
V1A O2A Cu2B 115.6(3) . 2_655 ?
Cu2A O2B Cu1B 90.5(2) . . ?
V1A O2B Cu1B 153.0(4) . . ?
V1A O2B Cu2A 116.5(3) . . ?
Cu1A O2C Cu2A 91.7(2) . . ?
V1B O2C Cu1A 152.7(4) . . ?
V1B O2C Cu2A 115.6(3) . . ?
Cu2B O2D Cu1A 91.05(19) . 3_665 ?
V1B O2D Cu1A 151.4(3) . 3_665 ?
V1B O2D Cu2B 115.0(3) . . ?
Cu2A O3A Cu1A 99.3(3) . . ?
Cu2A O3A Cu2B 119.13(17) . 2_655 ?
Cu2A O3A Cu2B 119.13(17) . 5_565 ?
Cu2B O3A Cu1A 101.8(2) 5_565 . ?
Cu2B O3A Cu1A 101.8(2) 2_655 . ?
Cu2B O3A Cu2B 111.1(2) 5_565 2_655 ?
Cu2A O3B Cu1B 105.1(3) . . ?
Cu2A O3B Cu2B 112.95(16) . 4 ?
Cu2A O3B Cu2B 112.95(16) . . ?
Cu2B O3B Cu1B 100.5(2) 4 . ?
Cu2B O3B Cu1B 100.5(2) . . ?
Cu2B O3B Cu2B 121.5(3) . 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 109.2(3) . . . 5_565 ?
Cu1A Cu2A O3A Cu2B -109.2(3) . . . 2_655 ?
Cu1A Cu2A O3B Cu1B 180.000(0) . . . . ?
Cu1A Cu2A O3B Cu2B -71.4(3) . . . 4 ?
Cu1A Cu2A O3B Cu2B 71.4(3) . . . . ?
Cu1A Cu2B O3B Cu1B 178.28(7) 3_665 . . . ?
Cu1A Cu2B O3B Cu2A -70.3(3) 3_665 . . . ?
Cu1A Cu2B O3B Cu2B 68.9(4) 3_665 . . 4 ?
Cu1B Cu2A O3A Cu1A 180.000(0) . . . . ?
Cu1B Cu2A O3A Cu2B 70.8(3) . . . 2_655 ?
Cu1B Cu2A O3A Cu2B -70.8(3) . . . 5_565 ?
Cu1B Cu2A O3B Cu2B 108.6(3) . . . 4 ?
Cu1B Cu2A O3B Cu2B -108.6(3) . . . . ?
Cu1B Cu2B O3B Cu2A 111.5(3) . . . . ?
Cu1B Cu2B O3B Cu2B -109.3(4) . . . 4 ?
Cu2A Cu1B O3B Cu2B 117.44(14) . . . . ?
Cu2A Cu1B O3B Cu2B -117.43(14) . . . 4 ?
Cu2B Cu1B O3B Cu2A 117.43(14) 4 . . . ?
Cu2B Cu1B O3B Cu2A -117.44(14) . . . . ?
Cu2B Cu1B O3B Cu2B -125.1(3) 4 . . . ?
Cu2B Cu1B O3B Cu2B 125.1(3) . . . 4 ?
O1A V1A O2A Cu1B -24.7(6) . . . 2_655 ?
O1A V1A O2A Cu2B -176.8(2) . . . 2_655 ?
O1A V1A O2B Cu1B 0.000(1) . . . . ?
O1A V1A O2B Cu2A 180.000(0) . . . . ?
O1B V1B O2C Cu1A 0.000(2) . . . . ?
O1B V1B O2C Cu2A 180.000(0) . . . . ?
O1B V1B O2D Cu1A 22.7(6) . . . 3_665 ?
O1B V1B O2D Cu2B 176.7(3) . . . . ?
O2A Cu1B O3B Cu2A 110.58(12) 6_665 . . . ?
O2A Cu1B O3B Cu2A -110.58(12) 3_665 . . . ?
O2A Cu1B O3B Cu2B 6.86(17) 3_665 . . . ?
O2A Cu1B O3B Cu2B -6.85(17) 6_665 . . 4 ?
O2A Cu1B O3B Cu2B 131.99(19) 3_665 . . 4 ?
O2A Cu1B O3B Cu2B -131.98(19) 6_665 . . . ?
O2A Cu2B O3B Cu1B -6.95(17) 3_665 . . . ?
O2A Cu2B O3B Cu2A 104.5(3) 3_665 . . . ?
O2A Cu2B O3B Cu2B -116.3(4) 3_665 . . 4 ?
O2A V1A O2A Cu1B 98.8(6) 4 . . 2_655 ?
O2A V1A O2A Cu2B -53.4(4) 4 . . 2_655 ?
O2A V1A O2B Cu1B -119.5(2) 4 . . . ?
O2A V1A O2B Cu1B 119.5(2) . . . . ?
O2A V1A O2B Cu2A -60.5(2) . . . . ?
O2A V1A O2B Cu2A 60.5(2) 4 . . . ?
O2B Cu1B O3B Cu2A 0.000(1) . . . . ?
O2B Cu1B O3B Cu2B -117.43(14) . . . 4 ?
O2B Cu1B O3B Cu2B 117.44(14) . . . . ?
O2B Cu2A O3A Cu1A 180.0 . . . . ?
O2B Cu2A O3A Cu2B -70.8(3) . . . 5_565 ?
O2B Cu2A O3A Cu2B 70.8(3) . . . 2_655 ?
O2B Cu2A O3B Cu1B 0.000(1) . . . . ?
O2B Cu2A O3B Cu2B 108.6(3) . . . 4 ?
O2B Cu2A O3B Cu2B -108.6(3) . . . . ?
O2B V1A O2A Cu1B -142.9(4) . . . 2_655 ?
O2B V1A O2A Cu2B 65.0(3) . . . 2_655 ?
O2C Cu2A O3A Cu1A 0.0 . . . . ?
O2C Cu2A O3A Cu2B -109.2(3) . . . 2_655 ?
O2C Cu2A O3A Cu2B 109.2(3) . . . 5_565 ?
O2C Cu2A O3B Cu1B 180.000(1) . . . . ?
O2C Cu2A O3B Cu2B 71.4(3) . . . . ?
O2C Cu2A O3B Cu2B -71.4(3) . . . 4 ?
O2C V1B O2D Cu1A -99.6(6) . . . 3_665 ?
O2C V1B O2D Cu2B 54.4(3) . . . . ?
O2D Cu2B O3B Cu1B 172.49(18) . . . . ?
O2D Cu2B O3B Cu2A -76.0(3) . . . . ?
O2D Cu2B O3B Cu2B 63.1(4) . . . 4 ?
O2D V1B O2C Cu1A -120.6(2) 4 . . . ?
O2D V1B O2C Cu1A 120.6(2) . . . . ?
O2D V1B O2C Cu2A -59.4(2) . . . . ?
O2D V1B O2C Cu2A 59.4(2) 4 . . . ?
O2D V1B O2D Cu1A 139.5(4) 4 . . 3_665 ?
O2D V1B O2D Cu2B -66.5(3) 4 . . . ?

_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 1.784
_oxdiff_exptl_absorpt_empirical_full_min 0.679
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.52(4)
2 0.48(4)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_vki_320_00
_database_code_depnum_ccdc_archive 'CCDC 2450796'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-05-13 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_audit_creation_date             2025-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '6(I0.167), Cu5 O10 V2, K'
_chemical_formula_sum            'Cu5 I K O10 V2'
_chemical_formula_weight         745.58
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'K3 I3 Cu15 V6 O30'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           157
_space_group_name_H-M_alt        'P 3 1 m'
_space_group_name_Hall           'P 3 -2'
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'

_cell_length_a                   11.1026(2)
_cell_length_b                   11.1026(2)
_cell_length_c                   8.39480(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     896.17(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    16563
_cell_measurement_temperature    320.0(1)
_cell_measurement_theta_max      41.6060
_cell_measurement_theta_min      2.4050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.191
_exptl_absorpt_correction_T_max  0.475
_exptl_absorpt_correction_T_min  0.217
_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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.145
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1029
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
-2 3 12 0.0439
-10 -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

_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.082
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
8.4357 6.8549 2.4332 0.5666 -0.8223 0.0533
9.5488 5.7859 -1.7175 0.5200 -0.7529 0.4033
2.3680 -3.4656 -11.5289 -0.1724 0.2548 0.9515
-7.6665 -7.0387 -4.0439 -0.5647 0.8202 0.0921
-2.4959 3.3807 11.5352 0.1650 -0.2441 -0.9556
-9.5263 -5.8476 1.5428 -0.5234 0.7579 -0.3893
-13.1804 13.8992 0.0837 -0.8003 -0.5521 -0.2338
-9.2881 12.2542 -6.8277 -0.7558 -0.5193 0.3988
1.3830 2.6208 -11.4307 -0.2342 -0.1580 0.9593
13.3295 -13.5806 -1.4169 0.7723 0.5332 0.3454
-0.8001 -3.2226 11.3908 0.2686 0.1818 -0.9460
2.0699 0.0061 11.6968 0.4462 -0.1600 -0.8805
14.7280 -2.8754 0.8293 0.9084 -0.3198 0.2694
-2.7106 0.1234 -11.6074 -0.4822 0.1727 0.8589
-14.7361 2.8800 -0.7443 -0.9065 0.3191 -0.2763
-5.4388 9.6265 9.3156 -0.0782 -0.5818 -0.8095
-2.3906 14.5448 0.9761 -0.1294 -0.9907 -0.0413
0.6055 11.9829 -4.9845 -0.1117 -0.8655 0.4882
5.4299 -9.7027 -9.2726 0.0789 0.5874 0.8054
1.8927 -14.4020 0.1000 0.1291 0.9901 -0.0553
-2.6366 -8.0159 8.3510 0.0790 0.6218 -0.7792
-8.9094 15.4756 1.4437 -0.5082 -0.8302 -0.2291
-7.0838 15.1978 -2.7972 -0.5153 -0.8437 0.1502
8.4695 -15.6329 -0.1160 0.5185 0.8477 0.1120
9.4139 -13.0534 -6.0233 0.4102 0.6678 0.6211

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_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            49604
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.953
_diffrn_reflns_theta_min         2.118
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      320.0(1)
_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 0.992
_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      0.0599530000
_diffrn_orient_matrix_UB_12      -0.0008938000
_diffrn_orient_matrix_UB_13      0.0275356000
_diffrn_orient_matrix_UB_21      -0.0356457000
_diffrn_orient_matrix_UB_22      -0.0734818000
_diffrn_orient_matrix_UB_23      -0.0073342000
_diffrn_orient_matrix_UB_31      0.0240271000
_diffrn_orient_matrix_UB_32      0.0064452000
_diffrn_orient_matrix_UB_33      -0.0795345000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                3709
_reflns_number_total             4376
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         1.780
_refine_diff_density_min         -1.536
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(4)
_refine_ls_extinction_coef       0.0078(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         4376
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.078
_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)+(0.0400P)²+0.4273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0822
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.51(4)
 0.49(4)
2. Uiso/Uaniso restraints and constraints
Uanis(O1A) = Uanis(O1B)
3. 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)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.4391(15) 0.0274(9) Uani 0.85(6) 6 d S T P . .
I1B I 1.0000 1.0000 0.489(10) 0.030(6) Uani 0.15(6) 6 d S T P . .
I1C I 0.3333 0.6667 0.5410(17) 0.0273(10) Uani 0.58(6) 3 d S T P . .
I1D I 0.3333 0.6667 0.495(4) 0.032(2) Uani 0.42(6) 3 d S T P . .
Cu1A Cu 0.35030(9) 0.35030(9) 0.7677(2) 0.0220(2) Uani 1 2 d S T P . .
Cu1B Cu 0.68703(11) 0.68703(11) 0.2246(2) 0.01754(17) Uani 1 2 d S T P . .
Cu2A Cu 0.50959(8) 0.50959(8) 0.49393(18) 0.01292(13) Uani 1 2 d S T P . .
Cu2B Cu 0.83786(9) 0.66617(7) 0.49732(18) 0.01320(10) Uani 1 1 d . . . . .
V1A V 0.34269(9) 0.34269(9) 0.1888(2) 0.0099(2) Uani 1 2 d S T P . .
V1B V 0.67734(10) 0.67734(10) 0.8033(2) 0.00997(19) Uani 1 2 d S T P . .
K1A K 1.0000 1.0000 0.8439(10) 0.059(2) Uani 0.787(14) 6 d S T P . .
K1B K 1.0000 1.0000 0.029(3) 0.050(5) Uani 0.213(14) 6 d S T P . .
K1C K 0.3030(12) 0.639(2) 0.1148(17) 0.083(5) Uani 0.242(8) 1 d . . P . .
K1D K 0.3333 0.6667 0.009(2) 0.110(11) Uani 0.27(2) 3 d S T P . .
O1A O 0.3452(5) 0.3452(5) -0.0131(10) 0.0233(5) Uani 1 2 d S T P . .
O1B O 0.6829(5) 0.6829(5) 0.9978(10) 0.0233(5) Uani 1 2 d S T P . .
O2A O 0.3479(4) 0.1983(5) 0.2598(6) 0.0179(7) Uani 1 1 d . . . . .
O2B O 0.4883(6) 0.4883(6) 0.2589(8) 0.0228(12) Uani 1 2 d S T P . .
O2C O 0.5293(6) 0.5293(6) 0.7358(8) 0.0190(10) Uani 1 2 d S T P . .
O2D O 0.8268(5) 0.6812(4) 0.7355(7) 0.0171(8) Uani 1 1 d . . . . .
O3A O 0.3435(4) 0.3435(4) 0.5390(8) 0.0099(10) Uani 1 2 d S T P . .
O3B O 0.6765(4) 0.6765(4) 0.4497(9) 0.0102(10) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.9000(17) . ?
Cu1A Cu2B 2.9590(16) 2_655 ?
Cu1A Cu2B 2.9590(16) 5_565 ?
Cu1A O1A 1.841(8) 1_556 ?
Cu1A O2C 2.005(7) . ?
Cu1A O2D 2.137(5) 2_655 ?
Cu1A O2D 2.137(5) 5_565 ?
Cu1A O3A 1.921(6) . ?
Cu1B Cu2A 2.9989(16) . ?
Cu1B Cu2B 2.9133(17) 4 ?
Cu1B Cu2B 2.9133(17) . ?
Cu1B O1B 1.904(8) 1_554 ?
Cu1B O2A 2.058(5) 6_665 ?
Cu1B O2A 2.058(5) 3_665 ?
Cu1B O2B 2.225(7) . ?
Cu1B O3B 1.893(7) . ?
Cu2A O2B 1.987(7) . ?
Cu2A O2C 2.042(6) . ?
Cu2A O3A 1.882(5) . ?
Cu2A O3B 1.890(5) . ?
Cu2B Cu1A 2.9591(17) 3_665 ?
Cu2B O2A 2.011(5) 3_665 ?
Cu2B O2D 2.015(6) . ?
Cu2B O3A 1.889(3) 3_665 ?
Cu2B O3B 1.894(3) . ?
V1A O1A 1.695(9) . ?
V1A O2A 1.737(5) . ?
V1A O2A 1.737(5) 4 ?
V1A O2B 1.720(7) . ?
V1B O1B 1.634(9) . ?
V1B O2C 1.739(6) . ?
V1B O2D 1.735(5) 4 ?
V1B O2D 1.734(5) . ?
O1A Cu1A 1.841(8) 1_554 ?
O1B Cu1B 1.904(8) 1_556 ?
O2A Cu1B 2.058(5) 2_655 ?
O2A Cu2B 2.011(5) 2_655 ?
O2D Cu1A 2.137(5) 3_665 ?
O3A Cu2B 1.889(3) 2_655 ?
O3A Cu2B 1.889(3) 5_565 ?
O3B Cu2B 1.894(3) 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
Cu2A Cu1A Cu2B 67.37(5) . 2_655 ?
Cu2A Cu1A Cu2B 67.37(5) . 5_565 ?
Cu2B Cu1A Cu2B 63.59(4) 5_565 2_655 ?
O1A Cu1A Cu2A 144.20(17) 1_556 . ?
O1A Cu1A Cu2B 139.06(11) 1_556 2_655 ?
O1A Cu1A Cu2B 139.06(11) 1_556 5_565 ?
O1A Cu1A O2C 99.5(2) 1_556 . ?
O1A Cu1A O2D 96.17(19) 1_556 5_565 ?
O1A Cu1A O2D 96.17(19) 1_556 2_655 ?
O1A Cu1A O3A 176.0(2) 1_556 . ?
O2C Cu1A Cu2A 44.74(18) . . ?
O2C Cu1A Cu2B 105.08(16) . 2_655 ?
O2C Cu1A Cu2B 105.08(16) . 5_565 ?
O2C Cu1A O2D 126.25(13) . 5_565 ?
O2C Cu1A O2D 126.25(13) . 2_655 ?
O2D Cu1A Cu2A 105.90(14) 5_565 . ?
O2D Cu1A Cu2A 105.90(14) 2_655 . ?
O2D Cu1A Cu2B 95.09(14) 2_655 5_565 ?
O2D Cu1A Cu2B 95.09(14) 5_565 2_655 ?
O2D Cu1A Cu2B 42.92(15) 2_655 2_655 ?
O2D Cu1A Cu2B 42.92(15) 5_565 5_565 ?
O2D Cu1A O2D 102.4(2) 2_655 5_565 ?
O3A Cu1A Cu2A 39.82(14) . . ?
O3A Cu1A Cu2B 38.66(8) . 5_565 ?
O3A Cu1A Cu2B 38.66(8) . 2_655 ?
O3A Cu1A O2C 84.6(2) . . ?
O3A Cu1A O2D 81.34(16) . 5_565 ?
O3A Cu1A O2D 81.34(16) . 2_655 ?
Cu2B Cu1B Cu2A 64.54(4) 4 . ?
Cu2B Cu1B Cu2A 64.54(4) . . ?
Cu2B Cu1B Cu2B 69.03(5) . 4 ?
O1B Cu1B Cu2A 137.56(18) 1_554 . ?
O1B Cu1B Cu2B 142.34(7) 1_554 4 ?
O1B Cu1B Cu2B 142.34(7) 1_554 . ?
O1B Cu1B O2A 98.74(15) 1_554 3_665 ?
O1B Cu1B O2A 98.74(15) 1_554 6_665 ?
O1B Cu1B O2B 96.1(3) 1_554 . ?
O2A Cu1B Cu2A 96.87(13) 3_665 . ?
O2A Cu1B Cu2A 96.87(13) 6_665 . ?
O2A Cu1B Cu2B 109.05(15) 3_665 4 ?
O2A Cu1B Cu2B 43.62(14) 6_665 4 ?
O2A Cu1B Cu2B 109.05(15) 6_665 . ?
O2A Cu1B Cu2B 43.62(14) 3_665 . ?
O2A Cu1B O2A 135.9(3) 6_665 3_665 ?
O2A Cu1B O2B 108.98(13) 3_665 . ?
O2A Cu1B O2B 108.98(13) 6_665 . ?
O2B Cu1B Cu2A 41.49(17) . . ?
O2B Cu1B Cu2B 98.27(15) . 4 ?
O2B Cu1B Cu2B 98.27(15) . . ?
O3B Cu1B Cu2A 37.53(14) . . ?
O3B Cu1B Cu2B 39.73(7) . . ?
O3B Cu1B Cu2B 39.73(7) . 4 ?
O3B Cu1B O1B 175.1(2) . 1_554 ?
O3B Cu1B O2A 83.00(16) . 3_665 ?
O3B Cu1B O2A 83.00(16) . 6_665 ?
O3B Cu1B O2B 79.0(2) . . ?
Cu1A Cu2A Cu1B 176.51(6) . . ?
O2B Cu2A Cu1A 135.6(2) . . ?
O2B Cu2A Cu1B 47.9(2) . . ?
O2B Cu2A O2C 179.3(3) . . ?
O2C Cu2A Cu1A 43.71(19) . . ?
O2C Cu2A Cu1B 132.80(19) . . ?
O3A Cu2A Cu1A 40.81(19) . . ?
O3A Cu2A Cu1B 142.7(2) . . ?
O3A Cu2A O2B 94.8(3) . . ?
O3A Cu2A O2C 84.5(3) . . ?
O3A Cu2A O3B 179.7(4) . . ?
O3B Cu2A Cu1A 138.9(2) . . ?
O3B Cu2A Cu1B 37.6(2) . . ?
O3B Cu2A O2B 85.5(3) . . ?
O3B Cu2A O2C 95.2(3) . . ?
Cu1B Cu2B Cu1A 178.02(5) . 3_665 ?
O2A Cu2B Cu1A 133.47(15) 3_665 3_665 ?
O2A Cu2B Cu1B 44.91(15) 3_665 . ?
O2A Cu2B O2D 179.6(3) 3_665 . ?
O2D Cu2B Cu1A 46.22(15) . 3_665 ?
O2D Cu2B Cu1B 135.39(15) . . ?
O3A Cu2B Cu1A 39.44(19) 3_665 3_665 ?
O3A Cu2B Cu1B 138.8(2) 3_665 . ?
O3A Cu2B O2A 94.3(2) 3_665 3_665 ?
O3A Cu2B O2D 85.4(3) 3_665 . ?
O3A Cu2B O3B 178.5(4) 3_665 . ?
O3B Cu2B Cu1A 142.1(2) . 3_665 ?
O3B Cu2B Cu1B 39.7(2) . . ?
O3B Cu2B O2A 84.3(3) . 3_665 ?
O3B Cu2B O2D 96.1(3) . . ?
O1A V1A O2A 110.5(2) . 4 ?
O1A V1A O2A 110.5(2) . . ?
O1A V1A O2B 109.1(3) . . ?
O2A V1A O2A 111.7(3) 4 . ?
O2B V1A O2A 107.5(2) . . ?
O2B V1A O2A 107.5(2) . 4 ?
O1B V1B O2C 111.2(3) . . ?
O1B V1B O2D 108.0(2) . . ?
O1B V1B O2D 108.0(2) . 4 ?
O2D V1B O2C 110.9(2) 4 . ?
O2D V1B O2C 110.9(2) . . ?
O2D V1B O2D 107.6(3) . 4 ?
V1A O1A Cu1A 179.2(4) . 1_554 ?
V1B O1B Cu1B 179.2(4) . 1_556 ?
Cu2B O2A Cu1B 91.5(2) 2_655 2_655 ?
V1A O2A Cu1B 149.6(3) . 2_655 ?
V1A O2A Cu2B 116.1(3) . 2_655 ?
Cu2A O2B Cu1B 90.6(2) . . ?
V1A O2B Cu1B 152.6(4) . . ?
V1A O2B Cu2A 116.8(4) . . ?
Cu1A O2C Cu2A 91.5(2) . . ?
V1B O2C Cu1A 153.3(4) . . ?
V1B O2C Cu2A 115.2(4) . . ?
Cu2B O2D Cu1A 90.9(2) . 3_665 ?
V1B O2D Cu1A 151.9(3) . 3_665 ?
V1B O2D Cu2B 114.9(3) . . ?
Cu2A O3A Cu1A 99.4(2) . . ?
Cu2A O3A Cu2B 119.03(17) . 2_655 ?
Cu2A O3A Cu2B 119.03(17) . 5_565 ?
Cu2B O3A Cu1A 101.9(2) 5_565 . ?
Cu2B O3A Cu1A 101.9(2) 2_655 . ?
Cu2B O3A Cu2B 111.2(2) 5_565 2_655 ?
Cu1B O3B Cu2B 100.6(2) . 4 ?
Cu1B O3B Cu2B 100.6(2) . . ?
Cu2A O3B Cu1B 104.9(3) . . ?
Cu2A O3B Cu2B 113.11(18) . 4 ?
Cu2A O3B Cu2B 113.11(18) . . ?
Cu2B O3B Cu2B 121.3(3) . 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 109.3(3) . . . 5_565 ?
Cu1A Cu2A O3A Cu2B -109.3(3) . . . 2_655 ?
Cu1A Cu2A O3B Cu1B 180.000(0) . . . . ?
Cu1A Cu2A O3B Cu2B -71.4(3) . . . 4 ?
Cu1A Cu2A O3B Cu2B 71.4(3) . . . . ?
Cu1A Cu2B O3B Cu1B 178.58(7) 3_665 . . . ?
Cu1A Cu2B O3B Cu2A -70.1(4) 3_665 . . . ?
Cu1A Cu2B O3B Cu2B 69.2(4) 3_665 . . 4 ?
Cu1B Cu2A O3A Cu1A 180.000(0) . . . . ?
Cu1B Cu2A O3A Cu2B -70.7(3) . . . 5_565 ?
Cu1B Cu2A O3A Cu2B 70.7(3) . . . 2_655 ?
Cu1B Cu2A O3B Cu2B 108.6(3) . . . 4 ?
Cu1B Cu2A O3B Cu2B -108.6(3) . . . . ?
Cu1B Cu2B O3B Cu2A 111.3(4) . . . . ?
Cu1B Cu2B O3B Cu2B -109.4(4) . . . 4 ?
Cu2A Cu1B O3B Cu2B -117.56(15) . . . 4 ?
Cu2A Cu1B O3B Cu2B 117.56(15) . . . . ?
Cu2B Cu1B O3B Cu2A -117.56(15) . . . . ?
Cu2B Cu1B O3B Cu2A 117.56(15) 4 . . . ?
Cu2B Cu1B O3B Cu2B 124.9(3) . . . 4 ?
Cu2B Cu1B O3B Cu2B -124.9(3) 4 . . . ?
O1A V1A O2A Cu1B -23.3(6) . . . 2_655 ?
O1A V1A O2A Cu2B -176.4(2) . . . 2_655 ?
O1A V1A O2B Cu1B 0.000(1) . . . . ?
O1A V1A O2B Cu2A 180.0 . . . . ?
O1B V1B O2C Cu1A 0.000(1) . . . . ?
O1B V1B O2C Cu2A 180.000(0) . . . . ?
O1B V1B O2D Cu1A 22.4(6) . . . 3_665 ?
O1B V1B O2D Cu2B 177.3(2) . . . . ?
O2A Cu1B O3B Cu2A 110.96(12) 6_665 . . . ?
O2A Cu1B O3B Cu2A -110.96(12) 3_665 . . . ?
O2A Cu1B O3B Cu2B 131.5(2) 3_665 . . 4 ?
O2A Cu1B O3B Cu2B -6.60(18) 6_665 . . 4 ?
O2A Cu1B O3B Cu2B 6.60(18) 3_665 . . . ?
O2A Cu1B O3B Cu2B -131.5(2) 6_665 . . . ?
O2A Cu2B O3B Cu1B -6.74(18) 3_665 . . . ?
O2A Cu2B O3B Cu2A 104.6(4) 3_665 . . . ?
O2A Cu2B O3B Cu2B -116.1(4) 3_665 . . 4 ?
O2A V1A O2A Cu1B 100.1(6) 4 . . 2_655 ?
O2A V1A O2A Cu2B -53.0(4) 4 . . 2_655 ?
O2A V1A O2B Cu1B -119.8(2) 4 . . . ?
O2A V1A O2B Cu1B 119.8(2) . . . . ?
O2A V1A O2B Cu2A -60.2(2) . . . . ?
O2A V1A O2B Cu2A 60.2(2) 4 . . . ?
O2B Cu1B O3B Cu2A 0.000(0) . . . . ?
O2B Cu1B O3B Cu2B -117.56(15) . . . 4 ?
O2B Cu1B O3B Cu2B 117.56(15) . . . . ?
O2B Cu2A O3A Cu1A 180.0 . . . . ?
O2B Cu2A O3A Cu2B -70.7(3) . . . 5_565 ?
O2B Cu2A O3A Cu2B 70.7(3) . . . 2_655 ?
O2B Cu2A O3B Cu1B 0.000(0) . . . . ?
O2B Cu2A O3B Cu2B 108.6(3) . . . 4 ?
O2B Cu2A O3B Cu2B -108.6(3) . . . . ?
O2B V1A O2A Cu1B -142.2(5) . . . 2_655 ?
O2B V1A O2A Cu2B 64.7(3) . . . 2_655 ?
O2C Cu2A O3A Cu1A 0.000(0) . . . . ?
O2C Cu2A O3A Cu2B 109.3(3) . . . 5_565 ?
O2C Cu2A O3A Cu2B -109.3(3) . . . 2_655 ?
O2C Cu2A O3B Cu1B 180.000(0) . . . . ?
O2C Cu2A O3B Cu2B -71.4(3) . . . 4 ?
O2C Cu2A O3B Cu2B 71.4(3) . . . . ?
O2C V1B O2D Cu1A -99.7(6) . . . 3_665 ?
O2C V1B O2D Cu2B 55.2(4) . . . . ?
O2D Cu2B O3B Cu1B 172.97(19) . . . . ?
O2D Cu2B O3B Cu2A -75.7(3) . . . . ?
O2D Cu2B O3B Cu2B 63.6(4) . . . 4 ?
O2D V1B O2C Cu1A -120.2(3) 4 . . . ?
O2D V1B O2C Cu1A 120.2(3) . . . . ?
O2D V1B O2C Cu2A 59.8(3) 4 . . . ?
O2D V1B O2C Cu2A -59.8(3) . . . . ?
O2D V1B O2D Cu1A 138.8(4) 4 . . 3_665 ?
O2D V1B O2D Cu2B -66.3(4) 4 . . . ?

_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 1.773
_oxdiff_exptl_absorpt_empirical_full_min 0.640
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(4)
2 0.49(4)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_vki_180_00
_database_code_depnum_ccdc_archive 'CCDC 2450789'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-05-13 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_audit_creation_date             2025-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '6(I0.167), Cu5 K0.406 O10 V2, 0.594(K)'
_chemical_formula_sum            'Cu5 I K O10 V2'
_chemical_formula_weight         745.58
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'K3 I3 Cu15 V6 O30'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           157
_space_group_name_H-M_alt        'P 3 1 m'
_space_group_name_Hall           'P 3 -2'
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'

_cell_length_a                   11.08280(10)
_cell_length_b                   11.08280(10)
_cell_length_c                   8.39570(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     893.072(19)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    21397
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      41.8580
_cell_measurement_theta_min      2.4030
_shelx_estimated_absorpt_T_max   0.382
_shelx_estimated_absorpt_T_min   0.212
_exptl_absorpt_coefficient_mu    13.237
_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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1029
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

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
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
8.4047 6.8531 2.4608 0.5666 -0.8223 0.0533
9.5200 5.7951 -1.6905 0.5200 -0.7529 0.4033
2.3764 -3.4350 -11.5329 -0.1724 0.2548 0.9515
-7.6358 -7.0324 -4.0708 -0.5647 0.8202 0.0921
-2.5039 3.3501 11.5388 0.1650 -0.2441 -0.9556
-9.4974 -5.8563 1.5158 -0.5234 0.7579 -0.3893
-13.1653 13.8672 0.0911 -0.8003 -0.5521 -0.2338
-9.2745 12.2432 -6.8179 -0.7558 -0.5193 0.3988
1.3864 2.6432 -11.4239 -0.2342 -0.1580 0.9593
13.3148 -13.5461 -1.4234 0.7723 0.5332 0.3454
-0.8041 -3.2435 11.3836 0.2686 0.1818 -0.9460
2.0548 -0.0154 11.7008 0.4462 -0.1600 -0.8805
14.6949 -2.8554 0.8470 0.9084 -0.3198 0.2694
-2.6942 0.1438 -11.6122 -0.4822 0.1727 0.8589
-14.7031 2.8599 -0.7620 -0.9065 0.3191 -0.2763
-5.4453 9.5900 9.3272 -0.0782 -0.5818 -0.8095
-2.4034 14.5239 1.0021 -0.1294 -0.9907 -0.0413
0.5937 11.9808 -4.9594 -0.1117 -0.8655 0.4882
5.4365 -9.6662 -9.2843 0.0789 0.5874 0.8054
1.9055 -14.3841 0.0736 0.1291 0.9901 -0.0553
-2.6277 -8.0276 8.3310 0.0790 0.6218 -0.7792
-8.9078 15.4445 1.4612 -0.5082 -0.8302 -0.2291
-7.0827 15.1780 -2.7776 -0.5153 -0.8437 0.1502
8.4680 -15.6049 -0.1344 0.5185 0.8477 0.1120
9.4120 -13.0148 -6.0353 0.4102 0.6678 0.6211

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0247
_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            49392
_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         41.897
_diffrn_reflns_theta_min         2.122
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180(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      0.0600562000
_diffrn_orient_matrix_UB_12      -0.0008780000
_diffrn_orient_matrix_UB_13      0.0275839000
_diffrn_orient_matrix_UB_21      -0.0356277000
_diffrn_orient_matrix_UB_22      -0.0735903000
_diffrn_orient_matrix_UB_23      -0.0075160000
_diffrn_orient_matrix_UB_31      0.0242046000
_diffrn_orient_matrix_UB_32      0.0066443000
_diffrn_orient_matrix_UB_33      -0.0794950000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                4084
_reflns_number_total             4360
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         1.663
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.157
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(2)
_refine_ls_extinction_coef       0.0052(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   1.067
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         4360
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0265
_refine_ls_restrained_S_all      1.067
_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)+(0.0402P)²+0.1892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0710
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.50(2)
 0.50(2)
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)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.4334(6) 0.0150(5) Uani 0.79(6) 6 d S T P . .
I1B I 1.0000 1.0000 0.475(9) 0.027(6) Uani 0.21(6) 6 d S T P . .
I1C I 0.3333 0.6667 0.5519(6) 0.0167(6) Uani 0.62(5) 3 d S T P . .
I1D I 0.3333 0.6667 0.511(4) 0.030(3) Uani 0.38(5) 3 d S T P . .
Cu1A Cu 0.35215(6) 0.35215(6) 0.77555(12) 0.01484(14) Uani 1 2 d S T P . .
Cu1B Cu 0.69310(7) 0.69310(7) 0.23256(12) 0.01131(11) Uani 1 2 d S T P . .
Cu2A Cu 0.51194(5) 0.51194(5) 0.50159(11) 0.00811(9) Uani 1 2 d S T P . .
Cu2B Cu 0.83858(5) 0.66553(5) 0.50538(11) 0.00847(7) Uani 1 1 d . . . . .
V1A V 0.34485(6) 0.34485(6) 0.19686(15) 0.00709(13) Uani 1 2 d S T P . .
V1B V 0.67996(7) 0.67996(7) 0.81096(14) 0.00630(12) Uani 1 2 d S T P . .
K1A K 1.0000 1.0000 0.8385(5) 0.0289(7) Uani 0.860(10) 6 d S T P . .
K1B K 1.0000 1.0000 0.0471(15) 0.015(3) Uani 0.140(10) 6 d S T P . .
K1C K 0.3333 0.6667 0.1477(7) 0.043(2) Uani 0.61(2) 3 d S T P . .
K1D K 0.2953(14) 0.6311(14) 0.057(5) 0.109(13) Uani 0.130(8) 1 d . . P . .
O1A O 0.3494(4) 0.3494(4) -0.0005(6) 0.0163(8) Uani 1 2 d S T P . .
O1B O 0.6858(4) 0.6858(4) 1.0098(6) 0.0153(7) Uani 1 2 d S T P . .
O2A O 0.3508(3) 0.1992(3) 0.2668(4) 0.0121(4) Uani 1 1 d . . . . .
O2B O 0.4903(3) 0.4903(3) 0.2655(5) 0.0143(7) Uani 1 2 d S T P . .
O2C O 0.5320(3) 0.5320(3) 0.7420(5) 0.0117(6) Uani 1 2 d S T P . .
O2D O 0.8303(3) 0.6854(3) 0.7412(4) 0.0119(4) Uani 1 1 d . . . . .
O3A O 0.3458(3) 0.3458(3) 0.5483(6) 0.0074(6) Uani 1 2 d S T P . .
O3B O 0.6794(3) 0.6794(3) 0.4597(5) 0.0069(6) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.9028(9) . ?
Cu1A Cu2B 2.9554(9) 5_565 ?
Cu1A Cu2B 2.9554(9) 2_655 ?
Cu1A O1A 1.880(5) 1_556 ?
Cu1A O2C 2.013(4) . ?
Cu1A O2D 2.139(3) 5_565 ?
Cu1A O2D 2.139(3) 2_655 ?
Cu1A O3A 1.909(5) . ?
Cu1B Cu2A 3.0221(10) . ?
Cu1B Cu2B 2.9038(9) 4 ?
Cu1B Cu2B 2.9038(9) . ?
Cu1B O1B 1.872(5) 1_554 ?
Cu1B O2A 2.030(3) 6_665 ?
Cu1B O2A 2.030(3) 3_665 ?
Cu1B O2B 2.264(4) . ?
Cu1B O3B 1.913(4) . ?
Cu2A O2B 1.996(4) . ?
Cu2A O2C 2.031(4) . ?
Cu2A O3A 1.882(3) . ?
Cu2A O3B 1.889(4) . ?
Cu2B Cu1A 2.9555(9) 3_665 ?
Cu2B O2A 2.019(3) 3_665 ?
Cu2B O2D 1.999(3) . ?
Cu2B O3A 1.890(2) 3_665 ?
Cu2B O3B 1.8853(18) . ?
V1A O1A 1.658(5) . ?
V1A O2A 1.749(3) . ?
V1A O2A 1.749(3) 4 ?
V1A O2B 1.712(4) . ?
V1B O1B 1.670(5) . ?
V1B O2C 1.739(4) . ?
V1B O2D 1.738(3) 4 ?
V1B O2D 1.738(3) . ?
O1A Cu1A 1.880(5) 1_554 ?
O1B Cu1B 1.872(5) 1_556 ?
O2A Cu1B 2.030(3) 2_655 ?
O2A Cu2B 2.019(3) 2_655 ?
O2D Cu1A 2.139(3) 3_665 ?
O3A Cu2B 1.8899(19) 2_655 ?
O3A Cu2B 1.8899(19) 5_565 ?
O3B Cu2B 1.8853(18) 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
Cu2A Cu1A Cu2B 67.48(2) . 5_565 ?
Cu2A Cu1A Cu2B 67.48(2) . 2_655 ?
Cu2B Cu1A Cu2B 63.23(3) 2_655 5_565 ?
O1A Cu1A Cu2A 143.34(13) 1_556 . ?
O1A Cu1A Cu2B 139.59(8) 1_556 5_565 ?
O1A Cu1A Cu2B 139.59(8) 1_556 2_655 ?
O1A Cu1A O2C 98.97(16) 1_556 . ?
O1A Cu1A O2D 97.16(13) 1_556 2_655 ?
O1A Cu1A O2D 97.16(13) 1_556 5_565 ?
O1A Cu1A O3A 176.97(16) 1_556 . ?
O2C Cu1A Cu2A 44.37(11) . . ?
O2C Cu1A Cu2B 104.96(9) . 5_565 ?
O2C Cu1A Cu2B 104.96(9) . 2_655 ?
O2C Cu1A O2D 127.52(9) . 5_565 ?
O2C Cu1A O2D 127.52(9) . 2_655 ?
O2D Cu1A Cu2A 106.26(9) 5_565 . ?
O2D Cu1A Cu2A 106.26(9) 2_655 . ?
O2D Cu1A Cu2B 42.55(9) 5_565 5_565 ?
O2D Cu1A Cu2B 93.53(9) 5_565 2_655 ?
O2D Cu1A Cu2B 93.53(9) 2_655 5_565 ?
O2D Cu1A Cu2B 42.55(9) 2_655 2_655 ?
O2D Cu1A O2D 99.18(16) 5_565 2_655 ?
O3A Cu1A Cu2A 39.70(10) . . ?
O3A Cu1A Cu2B 38.69(5) . 5_565 ?
O3A Cu1A Cu2B 38.69(5) . 2_655 ?
O3A Cu1A O2C 84.07(15) . . ?
O3A Cu1A O2D 80.90(11) . 5_565 ?
O3A Cu1A O2D 80.90(11) . 2_655 ?
Cu2B Cu1B Cu2A 63.89(2) 4 . ?
Cu2B Cu1B Cu2A 63.89(2) . . ?
Cu2B Cu1B Cu2B 69.77(3) . 4 ?
O1B Cu1B Cu2A 135.89(15) 1_554 . ?
O1B Cu1B Cu2B 142.92(5) 1_554 4 ?
O1B Cu1B Cu2B 142.92(5) 1_554 . ?
O1B Cu1B O2A 98.90(10) 1_554 3_665 ?
O1B Cu1B O2A 98.90(10) 1_554 6_665 ?
O1B Cu1B O2B 94.54(19) 1_554 . ?
O1B Cu1B O3B 172.96(18) 1_554 . ?
O2A Cu1B Cu2A 95.53(9) 6_665 . ?
O2A Cu1B Cu2A 95.53(9) 3_665 . ?
O2A Cu1B Cu2B 44.03(9) 3_665 . ?
O2A Cu1B Cu2B 111.01(9) 6_665 . ?
O2A Cu1B Cu2B 44.03(9) 6_665 4 ?
O2A Cu1B Cu2B 111.01(9) 3_665 4 ?
O2A Cu1B O2A 140.77(17) 6_665 3_665 ?
O2A Cu1B O2B 106.54(9) 6_665 . ?
O2A Cu1B O2B 106.54(9) 3_665 . ?
O2B Cu1B Cu2A 41.35(11) . . ?
O2B Cu1B Cu2B 97.29(9) . . ?
O2B Cu1B Cu2B 97.29(9) . 4 ?
O3B Cu1B Cu2A 37.07(11) . . ?
O3B Cu1B Cu2B 39.79(5) . 4 ?
O3B Cu1B Cu2B 39.79(5) . . ?
O3B Cu1B O2A 83.28(10) . 3_665 ?
O3B Cu1B O2A 83.28(10) . 6_665 ?
O3B Cu1B O2B 78.42(15) . . ?
Cu1A Cu2A Cu1B 175.96(3) . . ?
O2B Cu2A Cu1A 135.52(11) . . ?
O2B Cu2A Cu1B 48.53(11) . . ?
O2B Cu2A O2C 179.39(18) . . ?
O2C Cu2A Cu1A 43.87(11) . . ?
O2C Cu2A Cu1B 132.09(11) . . ?
O3A Cu2A Cu1A 40.38(14) . . ?
O3A Cu2A Cu1B 143.66(15) . . ?
O3A Cu2A O2B 95.13(17) . . ?
O3A Cu2A O2C 84.25(19) . . ?
O3A Cu2A O3B 178.7(3) . . ?
O3B Cu2A Cu1A 138.33(14) . . ?
O3B Cu2A Cu1B 37.63(14) . . ?
O3B Cu2A O2B 86.16(19) . . ?
O3B Cu2A O2C 94.46(17) . . ?
Cu1B Cu2B Cu1A 177.12(3) . 3_665 ?
O2A Cu2B Cu1A 133.93(9) 3_665 3_665 ?
O2A Cu2B Cu1B 44.33(8) 3_665 . ?
O2D Cu2B Cu1A 46.37(9) . 3_665 ?
O2D Cu2B Cu1B 135.32(9) . . ?
O2D Cu2B O2A 178.97(15) . 3_665 ?
O3A Cu2B Cu1A 39.17(14) 3_665 3_665 ?
O3A Cu2B Cu1B 138.70(15) 3_665 . ?
O3A Cu2B O2A 95.03(16) 3_665 3_665 ?
O3A Cu2B O2D 85.17(18) 3_665 . ?
O3B Cu2B Cu1A 141.61(14) . 3_665 ?
O3B Cu2B Cu1B 40.49(13) . . ?
O3B Cu2B O2A 84.27(17) . 3_665 ?
O3B Cu2B O2D 95.52(15) . . ?
O3B Cu2B O3A 178.9(2) . 3_665 ?
O1A V1A O2A 110.43(12) . . ?
O1A V1A O2A 110.43(12) . 4 ?
O1A V1A O2B 107.9(2) . . ?
O2A V1A O2A 112.5(2) 4 . ?
O2B V1A O2A 107.68(14) . . ?
O2B V1A O2A 107.68(14) . 4 ?
O1B V1B O2C 111.7(2) . . ?
O1B V1B O2D 108.51(15) . . ?
O1B V1B O2D 108.51(15) . 4 ?
O2D V1B O2C 110.86(14) 4 . ?
O2D V1B O2C 110.86(14) . . ?
O2D V1B O2D 106.3(2) . 4 ?
V1A O1A Cu1A 179.2(3) . 1_554 ?
V1B O1B Cu1B 179.7(4) . 1_556 ?
Cu2B O2A Cu1B 91.64(12) 2_655 2_655 ?
V1A O2A Cu1B 148.97(19) . 2_655 ?
V1A O2A Cu2B 115.07(16) . 2_655 ?
Cu2A O2B Cu1B 90.13(15) . . ?
V1A O2B Cu1B 153.3(3) . . ?
V1A O2B Cu2A 116.6(2) . . ?
Cu1A O2C Cu2A 91.76(15) . . ?
V1B O2C Cu1A 152.5(2) . . ?
V1B O2C Cu2A 115.7(2) . . ?
Cu2B O2D Cu1A 91.08(12) . 3_665 ?
V1B O2D Cu1A 150.27(19) . 3_665 ?
V1B O2D Cu2B 115.21(16) . . ?
Cu2A O3A Cu1A 99.92(18) . . ?
Cu2A O3A Cu2B 119.24(12) . 2_655 ?
Cu2A O3A Cu2B 119.24(12) . 5_565 ?
Cu2B O3A Cu1A 102.14(16) 2_655 . ?
Cu2B O3A Cu1A 102.14(16) 5_565 . ?
Cu2B O3A Cu2B 110.13(17) 5_565 2_655 ?
Cu2A O3B Cu1B 105.3(2) . . ?
Cu2B O3B Cu1B 99.72(14) 4 . ?
Cu2B O3B Cu1B 99.72(14) . . ?
Cu2B O3B Cu2A 112.45(12) . . ?
Cu2B O3B Cu2A 112.45(12) 4 . ?
Cu2B O3B Cu2B 123.5(2) 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 110.0(2) . . . 5_565 ?
Cu1A Cu2A O3A Cu2B -110.0(2) . . . 2_655 ?
Cu1A Cu2A O3B Cu1B 180.000(0) . . . . ?
Cu1A Cu2A O3B Cu2B -72.4(2) . . . 4 ?
Cu1A Cu2A O3B Cu2B 72.4(2) . . . . ?
Cu1A Cu2B O3B Cu1B 176.88(5) 3_665 . . . ?
Cu1A Cu2B O3B Cu2A -72.0(3) 3_665 . . . ?
Cu1A Cu2B O3B Cu2B 68.3(3) 3_665 . . 4 ?
Cu1B Cu2A O3A Cu1A 180.000(0) . . . . ?
Cu1B Cu2A O3A Cu2B 70.0(2) . . . 2_655 ?
Cu1B Cu2A O3A Cu2B -70.0(2) . . . 5_565 ?
Cu1B Cu2A O3B Cu2B -107.6(2) . . . . ?
Cu1B Cu2A O3B Cu2B 107.6(2) . . . 4 ?
Cu1B Cu2B O3B Cu2A 111.1(3) . . . . ?
Cu1B Cu2B O3B Cu2B -108.6(3) . . . 4 ?
O1A V1A O2A Cu1B -29.5(4) . . . 2_655 ?
O1A V1A O2A Cu2B -176.52(18) . . . 2_655 ?
O1A V1A O2B Cu1B 0.000(1) . . . . ?
O1A V1A O2B Cu2A 180.000(0) . . . . ?
O1B V1B O2C Cu1A 0.000(1) . . . . ?
O1B V1B O2C Cu2A 180.000(0) . . . . ?
O1B V1B O2D Cu1A 25.7(4) . . . 3_665 ?
O1B V1B O2D Cu2B 175.74(18) . . . . ?
O2A Cu2B O3B Cu1B -8.21(13) 3_665 . . . ?
O2A Cu2B O3B Cu2A 102.9(2) 3_665 . . . ?
O2A Cu2B O3B Cu2B -116.8(3) 3_665 . . 4 ?
O2A V1A O2A Cu1B 94.4(4) 4 . . 2_655 ?
O2A V1A O2A Cu2B -52.6(3) 4 . . 2_655 ?
O2A V1A O2B Cu1B 119.22(13) . . . . ?
O2A V1A O2B Cu1B -119.22(13) 4 . . . ?
O2A V1A O2B Cu2A 60.78(13) 4 . . . ?
O2A V1A O2B Cu2A -60.78(13) . . . . ?
O2B Cu2A O3A Cu1A 180.0 . . . . ?
O2B Cu2A O3A Cu2B -70.0(2) . . . 5_565 ?
O2B Cu2A O3A Cu2B 70.0(2) . . . 2_655 ?
O2B Cu2A O3B Cu1B 0.000(0) . . . . ?
O2B Cu2A O3B Cu2B -107.6(2) . . . . ?
O2B Cu2A O3B Cu2B 107.6(2) . . . 4 ?
O2B V1A O2A Cu1B -147.1(3) . . . 2_655 ?
O2B V1A O2A Cu2B 65.9(2) . . . 2_655 ?
O2C Cu2A O3A Cu1A 0.0 . . . . ?
O2C Cu2A O3A Cu2B 110.0(2) . . . 5_565 ?
O2C Cu2A O3A Cu2B -110.0(2) . . . 2_655 ?
O2C Cu2A O3B Cu1B 180.0 . . . . ?
O2C Cu2A O3B Cu2B 72.4(2) . . . . ?
O2C Cu2A O3B Cu2B -72.4(2) . . . 4 ?
O2C V1B O2D Cu1A -97.3(4) . . . 3_665 ?
O2C V1B O2D Cu2B 52.8(2) . . . . ?
O2D Cu2B O3B Cu1B 170.78(14) . . . . ?
O2D Cu2B O3B Cu2A -78.1(2) . . . . ?
O2D Cu2B O3B Cu2B 62.2(3) . . . 4 ?
O2D V1B O2C Cu1A -121.12(14) 4 . . . ?
O2D V1B O2C Cu1A 121.12(14) . . . . ?
O2D V1B O2C Cu2A -58.88(14) . . . . ?
O2D V1B O2C Cu2A 58.88(14) 4 . . . ?
O2D V1B O2D Cu1A 142.2(2) 4 . . 3_665 ?
O2D V1B O2D Cu2B -67.7(2) 4 . . . ?

_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 1.768
_oxdiff_exptl_absorpt_empirical_full_min 0.675
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(2)
2 0.50(2)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_vcsbr_180_00
_database_code_depnum_ccdc_archive 'CCDC 2450898'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-05-13 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_audit_creation_date             2025-02-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br Cs1 Cu5 O10 V2'
_chemical_formula_sum            'Br Cs Cu5 O10 V2'
_chemical_formula_weight         792.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs1 Br1 Cu5 V2 O10'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'
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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'

_cell_length_a                   6.38670(10)
_cell_length_b                   6.38670(10)
_cell_length_c                   8.3861(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     296.240(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    11361
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      41.7910
_cell_measurement_theta_min      2.4470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.745
_exptl_absorpt_correction_T_max  0.399
_exptl_absorpt_correction_T_min  0.061
_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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             361
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.0766
9 -6 0 0.1096
0 8 0 0.0876
2 -9 0 0.0718
-7 -2 0 0.1062
-8 8 0 0.0688
0 0 -12 0.0513
0 0 12 0.0513
7 -6 6 0.0867
1 6 6 0.0835
3 -6 8 0.0675
-2 -4 10 0.0819

_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.103
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
0.9997 -0.9964 0.0048 0.0088 -0.0101 0.1273
8.7212 -6.2969 0.2489 -0.0911 0.1375 0.9863
-0.1564 7.8747 -0.1181 -0.4873 0.7653 -0.4205
2.1979 -8.6609 0.1663 0.4227 -0.6651 0.6156
-6.8877 -1.5772 -0.1007 0.4846 -0.7566 -0.4390
-7.8214 7.7731 -0.2544 -0.0522 0.0869 -0.9948
0.2226 -0.2038 -11.8180 0.8428 0.5382 0.0091
-0.2226 0.2038 11.8180 -0.8428 -0.5382 -0.0091
7.0968 -6.2857 5.9837 -0.4116 -0.2657 0.8718
0.5196 6.4680 5.9348 -0.8654 0.4107 -0.2870
2.5739 -6.4680 8.1689 -0.3084 -0.7813 0.5427
-1.6054 -3.5712 9.5594 -0.3646 -0.9279 0.0786

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16355
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.771
_diffrn_reflns_theta_min         2.429
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180(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 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00  85.00   0.50    1.00    --   34.02-133.00  -1.00  136
  2  ω    -63.00  39.00   0.50    1.00    --  -34.18  91.00 179.00  204
  3  ω    -23.00  67.00   0.50    1.00    --   34.02 -99.00-180.00  180
  4  ω     11.00  36.00   0.50    1.00    --   34.02  77.00 120.00   50
  5  ω     11.00 107.00   0.50    1.00    --   34.02  77.00-120.00  192
  6  ω    -17.00   8.00   0.50    1.00    --  -34.18   8.00-142.00   50
  7  ω     44.00  70.00   0.50    1.00    --   34.02 178.00 150.00   52
  8  ω     26.00  65.00   0.50    1.00    --   34.02  38.00  30.00   78
  9  ω     33.00 102.00   0.50    1.00    --   34.02  77.00 -90.00  138
 10  ω     42.00 107.00   0.50    1.00    --   34.02 178.00 120.00  130
 11  ω     13.00  67.00   0.50    1.00    --   34.02  73.00   6.00  108
 12  ω   -106.00 -19.00   0.50    1.00    --  -34.18 -57.00 120.00  174
 13  ω    -82.00 -56.00   0.50    1.00    --  -34.18 137.00-116.00   52
 14  ω     72.00 102.00   0.50    1.00    --   34.02  57.00 120.00   60
 15  ω      3.00  28.00   0.50    1.00    --   34.02  96.00-159.11   50
 16  ω     14.00  40.00   0.50    1.00    --   34.02  77.00  60.00   52
 17  ω     71.00 106.00   0.50    1.00    --   34.02  77.00  60.00   70
 18  ω      3.00  28.00   0.50    1.00    --   34.02  95.00 112.17   50
 19  ω    -28.00  -2.00   0.50    1.00    --   34.02 -19.00   0.00   52
 20  ω     22.00  61.00   0.50    1.00    --   34.02  57.00 120.00   78
 21  ω     20.00  89.00   0.50    1.00    --   34.02-137.00-178.00  138
 22  ω    -27.00  41.00   0.50    1.00    --  -34.18  19.00 -90.00  136
;
_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      -0.0546547000
_diffrn_orient_matrix_UB_12      -0.0640388000
_diffrn_orient_matrix_UB_13      -0.0712388000
_diffrn_orient_matrix_UB_21      0.0880121000
_diffrn_orient_matrix_UB_22      0.0982523000
_diffrn_orient_matrix_UB_23      -0.0455753000
_diffrn_orient_matrix_UB_31      0.0755966000
_diffrn_orient_matrix_UB_32      -0.0518694000
_diffrn_orient_matrix_UB_33      0.0015443000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                760
_reflns_number_total             813
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         1.679
_refine_diff_density_min         -2.197
_refine_diff_density_rms         0.236
_refine_ls_extinction_coef       0.035(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   1.085
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         813
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.085
_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)+(0.0324P)²+0.4816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0649
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(Cs1A)=0.08333*(1-FVAR(2))
 Sof(Cs1B)=0.08333*FVAR(2)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cs1A Cs 0.9855(15) 0.971(3) 0.990(13) 0.049(9) Uani 0.102(12) 2 d S T P . .
Cs1B Cs 1.0000 1.0000 0.9410(15) 0.026(2) Uani 0.20(4) 6 d S T P . .
Br1 Br 1.0000 1.0000 0.5000 0.02012(12) Uani 1 12 d S T P . .
Cu1 Cu 0.3333 0.6667 0.22873(4) 0.01042(9) Uani 1 6 d S T P . .
Cu2 Cu 0.0000 0.5000 0.5000 0.01098(9) Uani 1 4 d S T P . .
V1 V 0.3333 0.6667 0.80615(5) 0.00571(9) Uani 1 6 d S T P . .
O1 O 0.3333 0.6667 1.0048(3) 0.0132(4) Uani 1 6 d S T P . .
O2 O 0.0373(3) 0.51866(14) 0.73737(18) 0.0153(3) Uani 1 2 d S T P . .
O3 O 0.3333 0.6667 0.4563(2) 0.0059(3) Uani 1 6 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cs1A Cs1A 0.24(17) 9_657 ?
Cs1A Cs1A 0.28(3) 3_675 ?
Cs1A Cs1A 0.28(3) 2_765 ?
Cs1A Cs1A 0.24(17) 8_567 ?
Cs1A Cs1A 0.36(13) 7_777 ?
Cs1A Cs1B 0.60(11) 7_777 ?
Cs1A O1 3.612(5) 1_655 ?
Cs1A O1 3.612(5) . ?
Cs1A O1 3.527(15) 7_667 ?
Cs1A O1 3.771(10) 7_677 ?
Cs1A O2 3.73(7) 1_655 ?
Cs1A O2 3.73(7) 2_665 ?
Cs1B Cs1A 0.60(11) 9_657 ?
Cs1B Cs1A 0.60(11) 7_777 ?
Cs1B Cs1A 0.44(9) 3_675 ?
Cs1B Cs1A 0.44(9) 2_765 ?
Cs1B Cs1A 0.60(11) 8_567 ?
Cs1B Cs1B 0.99(2) 7_777 ?
Cs1B O2 3.627(6) 1_655 ?
Cs1B O2 3.627(6) 3_565 ?
Cs1B O2 3.627(6) 2_665 ?
Cs1B O2 3.627(6) 2_775 ?
Cs1B O2 3.627(6) 3_665 ?
Cs1B O2 3.627(6) 1_665 ?
Br1 Cs1A 4.11(11) 9_656 ?
Br1 Cs1A 4.11(11) 7_776 ?
Br1 Cs1A 4.28(11) 7_777 ?
Br1 Cs1A 4.11(11) 3_675 ?
Br1 Cs1A 4.28(11) 9_657 ?
Br1 Cs1A 4.11(11) 8_566 ?
Br1 Cs1A 4.28(11) 1_554 ?
Br1 Cs1A 4.11(11) 2_765 ?
Br1 Cs1A 4.28(11) 3_674 ?
Br1 Cs1B 3.699(12) 7_776 ?
Cu1 Cs1A 3.97(6) 9_556 ?
Cu1 Cs1B 3.953(4) 7_776 ?
Cu1 Cs1B 3.953(4) 7_666 ?
Cu1 Cs1B 3.953(4) 7_676 ?
Cu1 Cu2 2.9282(3) . ?
Cu1 Cu2 2.9282(3) 2_665 ?
Cu1 Cu2 2.9282(3) 3_565 ?
Cu1 O1 1.878(2) 1_554 ?
Cu1 O2 2.0698(15) 9_666 ?
Cu1 O2 2.0698(15) 7_566 ?
Cu1 O2 2.0698(15) 8_556 ?
Cu1 O3 1.908(2) . ?
Cu2 Cu1 2.9282(3) 7_566 ?
Cu2 O2 2.0013(15) 7_566 ?
Cu2 O2 2.0013(15) . ?
Cu2 O3 1.8798(4) . ?
Cu2 O3 1.8798(4) 7_566 ?
V1 Cs1A 3.92(5) 2_665 ?
V1 Cs1A 3.92(5) 1_455 ?
V1 Cs1A 3.92(4) 9_557 ?
V1 Cs1A 3.92(4) 8_567 ?
V1 Cs1A 3.92(4) 7_667 ?
V1 Cs1B 3.857(4) 1_445 ?
V1 Cs1B 3.857(4) 1_455 ?
V1 O1 1.666(2) . ?
V1 O2 1.7359(15) . ?
V1 O2 1.7358(15) 3_565 ?
V1 O2 1.7358(15) 2_665 ?
O1 Cs1A 3.612(5) 3_565 ?
O1 Cs1A 3.612(5) 1_455 ?
O1 Cs1A 3.612(5) 3_675 ?
O1 Cs1A 3.527(15) 7_667 ?
O1 Cs1A 3.612(5) 2_655 ?
O1 Cs1A 3.527(15) 9_557 ?
O1 Cs1A 3.527(15) 8_567 ?
O1 Cs1A 3.612(5) 2_665 ?
O1 Cs1B 3.7153(15) 7_677 ?
O1 Cu1 1.878(2) 1_556 ?
O2 Cs1A 3.73(7) 1_455 ?
O2 Cs1A 3.73(7) 3_565 ?
O2 Cs1B 3.627(6) 1_445 ?
O2 Cs1B 3.627(6) 1_455 ?
O2 Cu1 2.0697(15) 7_566 ?
O3 Cu2 1.8798(4) 2_665 ?
O3 Cu2 1.8798(4) 3_565 ?

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
Cs1A Cs1A Cs1A 72(10) 9_657 8_567 ?
Cs1A Cs1A Cs1A 40(10) 2_765 7_777 ?
Cs1A Cs1A Cs1A 50(10) 8_567 7_777 ?
Cs1A Cs1A Cs1A 90.0(3) 9_657 3_675 ?
Cs1A Cs1A Cs1A 60.00(13) 3_675 2_765 ?
Cs1A Cs1A Cs1A 54(10) 8_567 3_675 ?
Cs1A Cs1A Cs1A 40(10) 3_675 7_777 ?
Cs1A Cs1A Cs1A 54(10) 9_657 2_765 ?
Cs1A Cs1A Cs1A 90.0(5) 8_567 2_765 ?
Cs1A Cs1A Cs1A 50(10) 9_657 7_777 ?
Cs1A Cs1A Cs1B 37(10) 9_657 7_777 ?
Cs1A Cs1A Cs1B 76.6(18) 3_675 7_777 ?
Cs1A Cs1A Cs1B 76.7(18) 2_765 7_777 ?
Cs1A Cs1A Cs1B 37(10) 8_567 7_777 ?
Cs1A Cs1A Cs1B 46(10) 7_777 7_777 ?
Cs1A Cs1A O1 46(10) 8_567 7_677 ?
Cs1A Cs1A O1 87.8(2) 2_765 1_655 ?
Cs1A Cs1A O1 87.80(18) 3_675 . ?
Cs1A Cs1A O1 87.9(2) 2_765 7_677 ?
Cs1A Cs1A O1 131(10) 9_657 . ?
Cs1A Cs1A O1 150.0(2) 3_675 7_667 ?
Cs1A Cs1A O1 108(10) 9_657 7_677 ?
Cs1A Cs1A O1 149.98(3) 2_765 7_667 ?
Cs1A Cs1A O1 113(9) 7_777 1_655 ?
Cs1A Cs1A O1 151(10) 7_777 7_667 ?
Cs1A Cs1A O1 67(10) 8_567 . ?
Cs1A Cs1A O1 67(10) 9_657 1_655 ?
Cs1A Cs1A O1 113(9) 7_777 . ?
Cs1A Cs1A O1 131(10) 8_567 1_655 ?
Cs1A Cs1A O1 147.73(13) 3_675 1_655 ?
Cs1A Cs1A O1 27.90(18) 3_675 7_677 ?
Cs1A Cs1A O1 109(10) 9_657 7_667 ?
Cs1A Cs1A O1 62(7) 7_777 7_677 ?
Cs1A Cs1A O1 109(10) 8_567 7_667 ?
Cs1A Cs1A O1 147.7(4) 2_765 . ?
Cs1A Cs1A O2 158(10) 9_657 2_665 ?
Cs1A Cs1A O2 110.1(2) 2_765 1_655 ?
Cs1A Cs1A O2 158(10) 8_567 1_655 ?
Cs1A Cs1A O2 111(10) 8_567 2_665 ?
Cs1A Cs1A O2 111(10) 9_657 1_655 ?
Cs1A Cs1A O2 110.07(16) 3_675 2_665 ?
Cs1A Cs1A O2 145.0(12) 3_675 1_655 ?
Cs1A Cs1A O2 145.0(13) 2_765 2_665 ?
Cs1A Cs1A O2 149(10) 7_777 2_665 ?
Cs1A Cs1A O2 149(10) 7_777 1_655 ?
Cs1B Cs1A O1 105(4) 7_777 7_667 ?
Cs1B Cs1A O1 81.2(10) 7_777 7_677 ?
Cs1B Cs1A O1 95(3) 7_777 . ?
Cs1B Cs1A O1 95(3) 7_777 1_655 ?
Cs1B Cs1A O2 137(3) 7_777 2_665 ?
Cs1B Cs1A O2 137(3) 7_777 1_655 ?
O1 Cs1A O1 62.20(19) 7_667 . ?
O1 Cs1A O1 175(2) 1_655 7_677 ?
O1 Cs1A O1 122.10(16) 7_667 7_677 ?
O1 Cs1A O1 59.90(6) . 7_677 ?
O1 Cs1A O1 124.3(3) 1_655 . ?
O1 Cs1A O1 62.20(19) 7_667 1_655 ?
O1 Cs1A O2 44.4(5) 1_655 1_655 ?
O1 Cs1A O2 48.4(6) 7_667 1_655 ?
O1 Cs1A O2 44.4(5) . 2_665 ?
O1 Cs1A O2 97.4(13) . 1_655 ?
O1 Cs1A O2 97.4(13) 1_655 2_665 ?
O1 Cs1A O2 48.4(6) 7_667 2_665 ?
O2 Cs1A O1 87.7(9) 2_665 7_677 ?
O2 Cs1A O1 140(3) 1_655 7_677 ?
O2 Cs1A O2 56.9(12) 2_665 1_655 ?
Cs1A Cs1B Cs1A 37(6) 3_675 9_657 ?
Cs1A Cs1B Cs1A 27(4) 7_777 8_567 ?
Cs1A Cs1B Cs1A 37(6) 2_765 8_567 ?
Cs1A Cs1B Cs1A 19(5) 2_765 9_657 ?
Cs1A Cs1B Cs1A 19(5) 3_675 8_567 ?
Cs1A Cs1B Cs1A 19(5) 3_675 7_777 ?
Cs1A Cs1B Cs1A 27(4) 9_657 8_567 ?
Cs1A Cs1B Cs1A 19(4) 2_765 7_777 ?
Cs1A Cs1B Cs1A 27(4) 9_657 7_777 ?
Cs1A Cs1B Cs1A 37(10) 3_675 2_765 ?
Cs1A Cs1B Cs1B 21(7) 2_765 7_777 ?
Cs1A Cs1B Cs1B 15(2) 7_777 7_777 ?
Cs1A Cs1B Cs1B 21(7) 3_675 7_777 ?
Cs1A Cs1B Cs1B 15(2) 9_657 7_777 ?
Cs1A Cs1B Cs1B 15(2) 8_567 7_777 ?
Cs1A Cs1B O2 118.0(2) 9_657 2_775 ?
Cs1A Cs1B O2 137(6) 3_675 3_665 ?
Cs1A Cs1B O2 104.1(19) 7_777 1_665 ?
Cs1A Cs1B O2 117.97(18) 8_567 1_655 ?
Cs1A Cs1B O2 104.1(19) 9_657 3_665 ?
Cs1A Cs1B O2 130.5(18) 8_567 2_775 ?
Cs1A Cs1B O2 137(6) 2_765 3_565 ?
Cs1A Cs1B O2 117.97(17) 8_567 1_665 ?
Cs1A Cs1B O2 117.97(18) 7_777 3_565 ?
Cs1A Cs1B O2 100(6) 2_765 3_665 ?
Cs1A Cs1B O2 137(6) 3_675 1_655 ?
Cs1A Cs1B O2 130.5(17) 8_567 3_665 ?
Cs1A Cs1B O2 104.1(18) 9_657 1_655 ?
Cs1A Cs1B O2 100(6) 3_675 3_565 ?
Cs1A Cs1B O2 114.7(18) 3_675 2_665 ?
Cs1A Cs1B O2 130.5(18) 9_657 3_565 ?
Cs1A Cs1B O2 137(6) 2_765 2_665 ?
Cs1A Cs1B O2 104.1(19) 8_567 3_565 ?
Cs1A Cs1B O2 118.0(2) 9_657 2_665 ?
Cs1A Cs1B O2 114.7(17) 2_765 1_655 ?
Cs1A Cs1B O2 130.5(18) 7_777 2_665 ?
Cs1A Cs1B O2 130.5(17) 7_777 1_655 ?
Cs1A Cs1B O2 104.1(19) 8_567 2_665 ?
Cs1A Cs1B O2 114.7(18) 3_675 2_775 ?
Cs1A Cs1B O2 100(6) 2_765 2_775 ?
Cs1A Cs1B O2 100(6) 3_675 1_665 ?
Cs1A Cs1B O2 104.1(19) 7_777 2_775 ?
Cs1A Cs1B O2 114.7(18) 2_765 1_665 ?
Cs1A Cs1B O2 130.5(17) 9_657 1_665 ?
Cs1A Cs1B O2 118.0(2) 7_777 3_665 ?
Cs1B Cs1B O2 118.09(17) 7_777 1_665 ?
Cs1B Cs1B O2 118.09(18) 7_777 2_775 ?
Cs1B Cs1B O2 118.09(17) 7_777 3_565 ?
Cs1B Cs1B O2 118.09(17) 7_777 1_655 ?
Cs1B Cs1B O2 118.09(18) 7_777 3_665 ?
Cs1B Cs1B O2 118.09(16) 7_777 2_665 ?
O2 Cs1B O2 123.4(3) 1_665 1_655 ?
O2 Cs1B O2 99.6(2) 1_655 2_775 ?
O2 Cs1B O2 99.6(2) 3_565 2_775 ?
O2 Cs1B O2 46.02(9) 3_665 1_655 ?
O2 Cs1B O2 46.02(9) 1_665 2_775 ?
O2 Cs1B O2 99.6(2) 3_565 1_655 ?
O2 Cs1B O2 123.4(3) 3_665 3_565 ?
O2 Cs1B O2 99.6(2) 2_665 3_665 ?
O2 Cs1B O2 123.4(3) 2_665 2_775 ?
O2 Cs1B O2 99.6(2) 1_665 3_665 ?
O2 Cs1B O2 58.61(11) 3_665 2_775 ?
O2 Cs1B O2 99.6(2) 2_665 1_665 ?
O2 Cs1B O2 58.61(11) 2_665 1_655 ?
O2 Cs1B O2 58.61(11) 1_665 3_565 ?
O2 Cs1B O2 46.02(9) 2_665 3_565 ?
Cs1A Br1 Cs1A 180.0 9_656 3_675 ?
Cs1A Br1 Cs1A 4.4(5) . 7_777 ?
Cs1A Br1 Cs1A 177.8(2) 2_765 3_674 ?
Cs1A Br1 Cs1A 3.9(5) 9_656 8_566 ?
Cs1A Br1 Cs1A 175.6(5) . 1_554 ?
Cs1A Br1 Cs1A 176.1(5) 3_675 8_566 ?
Cs1A Br1 Cs1A 2.2(2) 3_675 7_777 ?
Cs1A Br1 Cs1A 176.1(5) 9_656 2_765 ?
Cs1A Br1 Cs1A 177.8(2) 3_675 1_554 ?
Cs1A Br1 Cs1A 3.9(5) 3_675 2_765 ?
Cs1A Br1 Cs1A 175.6(4) 3_675 3_674 ?
Cs1A Br1 Cs1A 180.000(15) 8_566 2_765 ?
Cs1A Br1 Cs1A 180.0 9_657 3_674 ?
Cs1A Br1 Cs1A 3.9(5) 9_656 7_776 ?
Cs1A Br1 Cs1A 2.2(2) 2_765 7_777 ?
Cs1A Br1 Cs1A 176.1(5) 3_675 7_776 ?
Cs1A Br1 Cs1A 176.3(3) 3_674 7_777 ?
Cs1A Br1 Cs1A 3.9(5) 8_566 7_776 ?
Cs1A Br1 Cs1A 177.8(2) 2_765 1_554 ?
Cs1A Br1 Cs1A 176.1(5) 2_765 7_776 ?
Cs1A Br1 Cs1A 3.7(3) 3_674 1_554 ?
Cs1A Br1 Cs1A 176.1(5) 9_656 . ?
Cs1A Br1 Cs1A 2.2(2) 8_566 3_674 ?
Cs1A Br1 Cs1A 3.9(5) 3_675 . ?
Cs1A Br1 Cs1A 177.8(2) . 3_674 ?
Cs1A Br1 Cs1A 176.1(5) 8_566 . ?
Cs1A Br1 Cs1A 177.8(2) 9_656 7_777 ?
Cs1A Br1 Cs1A 3.9(5) 2_765 . ?
Cs1A Br1 Cs1A 177.8(2) 8_566 7_777 ?
Cs1A Br1 Cs1A 180.0(3) 7_776 . ?
Cs1A Br1 Cs1A 175.6(4) 7_776 7_777 ?
Cs1A Br1 Cs1A 175.6(4) 9_656 9_657 ?
Cs1A Br1 Cs1A 3.7(3) 9_657 7_777 ?
Cs1A Br1 Cs1A 4.4(4) 3_675 9_657 ?
Cs1A Br1 Cs1A 2.2(2) 9_656 1_554 ?
Cs1A Br1 Cs1A 177.8(2) 8_566 9_657 ?
Cs1A Br1 Cs1A 2.2(2) 8_566 1_554 ?
Cs1A Br1 Cs1A 2.2(2) 2_765 9_657 ?
Cs1A Br1 Cs1A 4.4(5) 7_776 1_554 ?
Cs1A Br1 Cs1A 177.8(2) 7_776 9_657 ?
Cs1A Br1 Cs1A 176.3(3) 9_657 1_554 ?
Cs1A Br1 Cs1A 2.2(2) . 9_657 ?
Cs1A Br1 Cs1A 180.0 7_777 1_554 ?
Cs1A Br1 Cs1A 4.4(4) 9_656 3_674 ?
Cs1A Br1 Cs1A 2.2(2) 7_776 3_674 ?
Cs1B Br1 Cs1A 177.85(18) 7_776 7_777 ?
Cs1B Br1 Cs1A 177.8(3) 7_776 2_765 ?
Cs1B Br1 Cs1A 2.15(18) 7_776 3_674 ?
Cs1B Br1 Cs1A 2.15(18) . 7_777 ?
Cs1B Br1 Cs1A 177.85(17) . 1_554 ?
Cs1B Br1 Cs1A 177.85(18) 7_776 9_657 ?
Cs1B Br1 Cs1A 177.8(3) 7_776 . ?
Cs1B Br1 Cs1A 2.15(18) . 9_657 ?
Cs1B Br1 Cs1A 2.2(3) . 3_675 ?
Cs1B Br1 Cs1A 2.2(3) 7_776 7_776 ?
Cs1B Br1 Cs1A 177.8(3) . 9_656 ?
Cs1B Br1 Cs1A 177.8(3) . 7_776 ?
Cs1B Br1 Cs1A 177.85(18) . 3_674 ?
Cs1B Br1 Cs1A 2.2(3) 7_776 8_566 ?
Cs1B Br1 Cs1A 2.2(3) . . ?
Cs1B Br1 Cs1A 177.8(3) . 8_566 ?
Cs1B Br1 Cs1A 2.2(3) . 2_765 ?
Cs1B Br1 Cs1A 2.2(3) 7_776 9_656 ?
Cs1B Br1 Cs1A 2.15(18) 7_776 1_554 ?
Cs1B Br1 Cs1A 177.8(3) 7_776 3_675 ?
Cs1B Br1 Cs1B 180.0 7_776 . ?
Cs1B Cu1 Cs1A 6.3(13) 7_676 9_556 ?
Cs1B Cu1 Cs1A 104.4(8) 7_666 9_556 ?
Cs1B Cu1 Cs1A 104.4(8) 7_776 9_556 ?
Cs1B Cu1 Cs1B 107.78(18) 7_676 7_776 ?
Cs1B Cu1 Cs1B 107.78(18) 7_666 7_776 ?
Cs1B Cu1 Cs1B 107.78(18) 7_676 7_666 ?
Cu2 Cu1 Cs1A 94.5(11) 3_565 9_556 ?
Cu2 Cu1 Cs1A 156.5(13) 2_665 9_556 ?
Cu2 Cu1 Cs1A 94.5(11) . 9_556 ?
Cu2 Cu1 Cs1B 89.21(14) . 7_676 ?
Cu2 Cu1 Cs1B 89.21(14) . 7_666 ?
Cu2 Cu1 Cs1B 150.13(17) . 7_776 ?
Cu2 Cu1 Cs1B 89.21(14) 3_565 7_676 ?
Cu2 Cu1 Cs1B 150.13(17) 2_665 7_676 ?
Cu2 Cu1 Cs1B 89.21(14) 2_665 7_666 ?
Cu2 Cu1 Cs1B 150.13(17) 3_565 7_666 ?
Cu2 Cu1 Cs1B 89.21(14) 2_665 7_776 ?
Cu2 Cu1 Cs1B 89.21(14) 3_565 7_776 ?
Cu2 Cu1 Cu2 66.087(7) 3_565 2_665 ?
Cu2 Cu1 Cu2 66.087(7) . 2_665 ?
Cu2 Cu1 Cu2 66.087(7) 3_565 . ?
O1 Cu1 Cs1A 62.5(13) 1_554 9_556 ?
O1 Cu1 Cs1B 68.89(17) 1_554 7_676 ?
O1 Cu1 Cs1B 68.89(17) 1_554 7_776 ?
O1 Cu1 Cs1B 68.89(17) 1_554 7_666 ?
O1 Cu1 Cu2 140.977(5) 1_554 . ?
O1 Cu1 Cu2 140.978(5) 1_554 2_665 ?
O1 Cu1 Cu2 140.977(5) 1_554 3_565 ?
O1 Cu1 O2 97.89(4) 1_554 9_666 ?
O1 Cu1 O2 97.89(4) 1_554 7_566 ?
O1 Cu1 O2 97.90(4) 1_554 8_556 ?
O1 Cu1 O3 180.0 1_554 . ?
O2 Cu1 Cs1A 160.4(13) 8_556 9_556 ?
O2 Cu1 Cs1A 67.9(5) 9_666 9_556 ?
O2 Cu1 Cs1A 67.9(5) 7_566 9_556 ?
O2 Cu1 Cs1B 65.63(6) 9_666 7_676 ?
O2 Cu1 Cs1B 166.78(17) 8_556 7_676 ?
O2 Cu1 Cs1B 65.64(6) 8_556 7_666 ?
O2 Cu1 Cs1B 166.78(17) 9_666 7_666 ?
O2 Cu1 Cs1B 65.63(6) 7_566 7_666 ?
O2 Cu1 Cs1B 65.64(6) 9_666 7_776 ?
O2 Cu1 Cs1B 65.64(6) 7_566 7_676 ?
O2 Cu1 Cs1B 166.78(17) 7_566 7_776 ?
O2 Cu1 Cs1B 65.63(6) 8_556 7_776 ?
O2 Cu1 Cu2 101.84(4) 7_566 3_565 ?
O2 Cu1 Cu2 101.84(4) 8_556 . ?
O2 Cu1 Cu2 101.84(4) 7_566 2_665 ?
O2 Cu1 Cu2 101.84(4) 9_666 2_665 ?
O2 Cu1 Cu2 101.84(4) 8_556 3_565 ?
O2 Cu1 Cu2 43.08(4) 8_556 2_665 ?
O2 Cu1 Cu2 43.08(4) 7_566 . ?
O2 Cu1 Cu2 101.84(4) 9_666 . ?
O2 Cu1 Cu2 43.08(4) 9_666 3_565 ?
O2 Cu1 O2 118.14(2) 7_566 8_556 ?
O2 Cu1 O2 118.14(2) 9_666 7_566 ?
O2 Cu1 O2 118.14(2) 9_666 8_556 ?
O3 Cu1 Cs1A 117.5(13) . 9_556 ?
O3 Cu1 Cs1B 111.11(17) . 7_666 ?
O3 Cu1 Cs1B 111.11(17) . 7_676 ?
O3 Cu1 Cs1B 111.11(17) . 7_776 ?
O3 Cu1 Cu2 39.023(5) . 2_665 ?
O3 Cu1 Cu2 39.023(5) . 3_565 ?
O3 Cu1 Cu2 39.023(5) . . ?
O3 Cu1 O2 82.11(4) . 7_566 ?
O3 Cu1 O2 82.11(4) . 9_666 ?
O3 Cu1 O2 82.11(4) . 8_556 ?
Cu1 Cu2 Cu1 180.0 7_566 . ?
O2 Cu2 Cu1 135.06(4) 7_566 7_566 ?
O2 Cu2 Cu1 135.06(4) . . ?
O2 Cu2 Cu1 44.94(4) . 7_566 ?
O2 Cu2 Cu1 44.94(4) 7_566 . ?
O2 Cu2 O2 180.0 . 7_566 ?
O3 Cu2 Cu1 39.73(6) 7_566 7_566 ?
O3 Cu2 Cu1 39.73(6) . . ?
O3 Cu2 Cu1 140.27(6) . 7_566 ?
O3 Cu2 Cu1 140.27(6) 7_566 . ?
O3 Cu2 O2 84.67(8) 7_566 . ?
O3 Cu2 O2 95.33(8) 7_566 7_566 ?
O3 Cu2 O2 95.33(8) . . ?
O3 Cu2 O2 84.67(8) . 7_566 ?
O3 Cu2 O3 180.0 7_566 . ?
Cs1A V1 Cs1A 102.4(2) 8_567 2_665 ?
Cs1A V1 Cs1A 105.65(13) 8_567 1_455 ?
Cs1A V1 Cs1A 105.65(13) 7_667 2_665 ?
Cs1A V1 Cs1A 3(2) 9_557 1_455 ?
Cs1A V1 Cs1A 3(2) 9_557 2_665 ?
Cs1A V1 Cs1A 102.4(2) 7_667 1_455 ?
Cs1A V1 Cs1A 102.4(18) 9_557 7_667 ?
Cs1A V1 Cs1A 102.4(18) 8_567 7_667 ?
Cs1A V1 Cs1A 102.4(18) 9_557 8_567 ?
Cs1A V1 Cs1A 4.1(5) 1_455 2_665 ?
Cs1B V1 Cs1A 8.8(16) 1_455 9_557 ?
Cs1B V1 Cs1A 107.2(6) . 2_665 ?
Cs1B V1 Cs1A 8.8(16) 1_445 7_667 ?
Cs1B V1 Cs1A 107.6(7) 1_455 8_567 ?
Cs1B V1 Cs1A 107.6(7) 1_455 7_667 ?
Cs1B V1 Cs1A 110.7(9) . 1_455 ?
Cs1B V1 Cs1A 6.4(13) 1_455 2_665 ?
Cs1B V1 Cs1A 107.2(6) 1_445 1_455 ?
Cs1B V1 Cs1A 110.7(9) 1_445 2_665 ?
Cs1B V1 Cs1A 8.8(16) . 8_567 ?
Cs1B V1 Cs1A 107.6(7) . 7_667 ?
Cs1B V1 Cs1A 107.6(7) 1_445 8_567 ?
Cs1B V1 Cs1A 107.6(7) . 9_557 ?
Cs1B V1 Cs1A 107.6(7) 1_445 9_557 ?
Cs1B V1 Cs1A 6.4(13) 1_455 1_455 ?
Cs1B V1 Cs1B 111.78(16) . 1_445 ?
Cs1B V1 Cs1B 111.78(16) 1_455 1_445 ?
Cs1B V1 Cs1B 111.78(16) 1_455 . ?
O1 V1 Cs1A 64.1(15) . 8_567 ?
O1 V1 Cs1A 64.1(15) . 7_667 ?
O1 V1 Cs1A 66.9(14) . 1_455 ?
O1 V1 Cs1A 66.9(14) . 2_665 ?
O1 V1 Cs1A 64.1(15) . 9_557 ?
O1 V1 Cs1B 72.94(17) . 1_455 ?
O1 V1 Cs1B 72.94(18) . 1_445 ?
O1 V1 Cs1B 72.94(18) . . ?
O1 V1 O2 109.41(5) . . ?
O1 V1 O2 109.41(5) . 2_665 ?
O1 V1 O2 109.41(5) . 3_565 ?
O2 V1 Cs1A 74.1(6) 3_565 1_455 ?
O2 V1 Cs1A 175.8(12) 2_665 2_665 ?
O2 V1 Cs1A 73.8(8) 2_665 7_667 ?
O2 V1 Cs1A 70.6(9) . 1_455 ?
O2 V1 Cs1A 73.8(8) 2_665 8_567 ?
O2 V1 Cs1A 175.8(12) 2_665 1_455 ?
O2 V1 Cs1A 74.1(6) . 2_665 ?
O2 V1 Cs1A 173.5(15) 2_665 9_557 ?
O2 V1 Cs1A 173.5(15) . 8_567 ?
O2 V1 Cs1A 73.8(8) . 7_667 ?
O2 V1 Cs1A 73.8(8) . 9_557 ?
O2 V1 Cs1A 73.8(8) 3_565 8_567 ?
O2 V1 Cs1A 173.5(15) 3_565 7_667 ?
O2 V1 Cs1A 70.6(9) 3_565 2_665 ?
O2 V1 Cs1A 73.8(8) 3_565 9_557 ?
O2 V1 Cs1B 69.30(9) 3_565 . ?
O2 V1 Cs1B 69.30(9) . 1_455 ?
O2 V1 Cs1B 69.30(9) 2_665 . ?
O2 V1 Cs1B 69.30(9) 3_565 1_455 ?
O2 V1 Cs1B 177.65(18) . . ?
O2 V1 Cs1B 69.30(9) . 1_445 ?
O2 V1 Cs1B 177.65(18) 3_565 1_445 ?
O2 V1 Cs1B 69.30(9) 2_665 1_445 ?
O2 V1 Cs1B 177.65(18) 2_665 1_455 ?
O2 V1 O2 109.54(5) 3_565 2_665 ?
O2 V1 O2 109.54(5) . 2_665 ?
O2 V1 O2 109.54(5) 3_565 . ?
Cs1A O1 Cs1A 4(3) 7_667 3_565 ?
Cs1A O1 Cs1A 122.2(3) 8_567 3_565 ?
Cs1A O1 Cs1A 119.9(2) 2_665 . ?
Cs1A O1 Cs1A 122.2(3) 9_557 2_655 ?
Cs1A O1 Cs1A 119.9(2) . 3_565 ?
Cs1A O1 Cs1A 115.5(6) 2_655 . ?
Cs1A O1 Cs1A 119.9(2) 2_665 3_565 ?
Cs1A O1 Cs1A 117.8(2) 9_557 3_675 ?
Cs1A O1 Cs1A 4.4(4) 2_655 3_565 ?
Cs1A O1 Cs1A 4(3) 8_567 3_675 ?
Cs1A O1 Cs1A 124.3(3) 2_665 2_655 ?
Cs1A O1 Cs1A 119.9(2) 1_455 3_675 ?
Cs1A O1 Cs1A 122.2(3) 9_557 . ?
Cs1A O1 Cs1A 117.80(19) 7_667 . ?
Cs1A O1 Cs1A 117.80(19) 8_567 2_655 ?
Cs1A O1 Cs1A 119.98(8) 8_567 7_667 ?
Cs1A O1 Cs1A 119.9(3) 1_455 2_655 ?
Cs1A O1 Cs1A 4(3) 9_557 1_455 ?
Cs1A O1 Cs1A 119.9(2) 3_675 2_655 ?
Cs1A O1 Cs1A 122.2(3) 8_567 1_455 ?
Cs1A O1 Cs1A 4(3) 8_567 . ?
Cs1A O1 Cs1A 117.8(2) 7_667 1_455 ?
Cs1A O1 Cs1A 124.3(3) 1_455 . ?
Cs1A O1 Cs1A 4(3) 9_557 2_665 ?
Cs1A O1 Cs1A 4.4(4) 3_675 . ?
Cs1A O1 Cs1A 117.8(2) 8_567 2_665 ?
Cs1A O1 Cs1A 117.8(2) 9_557 3_565 ?
Cs1A O1 Cs1A 122.2(3) 7_667 2_665 ?
Cs1A O1 Cs1A 4.4(4) 1_455 2_665 ?
Cs1A O1 Cs1A 115.5(7) 1_455 3_565 ?
Cs1A O1 Cs1A 115.5(7) 2_665 3_675 ?
Cs1A O1 Cs1A 124.3(3) 3_675 3_565 ?
Cs1A O1 Cs1A 119.98(12) 9_557 8_567 ?
Cs1A O1 Cs1A 4(3) 7_667 2_655 ?
Cs1A O1 Cs1A 119.98(12) 9_557 7_667 ?
Cs1A O1 Cs1A 122.2(3) 7_667 3_675 ?
Cs1A O1 Cs1B 6.3(17) 9_557 7_677 ?
Cs1A O1 Cs1B 9.3(18) 2_665 7_677 ?
Cs1A O1 Cs1B 122.2(4) 2_655 7_677 ?
Cs1A O1 Cs1B 119.6(3) 8_567 7_677 ?
Cs1A O1 Cs1B 117.82(15) 3_675 7_677 ?
Cs1A O1 Cs1B 119.6(3) 7_667 7_677 ?
Cs1A O1 Cs1B 117.82(15) 3_565 7_677 ?
Cs1A O1 Cs1B 9.3(18) 1_455 7_677 ?
Cs1A O1 Cs1B 122.2(4) . 7_677 ?
Cu1 O1 Cs1A 92.0(18) 1_556 3_565 ?
Cu1 O1 Cs1A 89.2(18) 1_556 7_667 ?
Cu1 O1 Cs1A 92.0(18) 1_556 . ?
Cu1 O1 Cs1A 92.0(17) 1_556 2_655 ?
Cu1 O1 Cs1A 89.2(18) 1_556 9_557 ?
Cu1 O1 Cs1A 89.2(18) 1_556 8_567 ?
Cu1 O1 Cs1A 92.0(18) 1_556 3_675 ?
Cu1 O1 Cs1A 92.0(17) 1_556 2_665 ?
Cu1 O1 Cs1A 92.0(17) 1_556 1_455 ?
Cu1 O1 Cs1B 82.97(19) 1_556 7_677 ?
V1 O1 Cs1A 88.0(17) . 2_655 ?
V1 O1 Cs1A 88.0(17) . 1_455 ?
V1 O1 Cs1A 90.8(18) . 8_567 ?
V1 O1 Cs1A 90.8(18) . 9_557 ?
V1 O1 Cs1A 88.0(17) . 2_665 ?
V1 O1 Cs1A 88.0(18) . 3_565 ?
V1 O1 Cs1A 88.0(18) . 3_675 ?
V1 O1 Cs1A 90.8(18) . 7_667 ?
V1 O1 Cs1A 88.0(18) . . ?
V1 O1 Cs1B 97.03(19) . 7_677 ?
V1 O1 Cu1 180.0 . 1_556 ?
Cs1A O2 Cs1A 110(3) 1_455 3_565 ?
Cs1B O2 Cs1A 6.7(12) 1_445 3_565 ?
Cs1B O2 Cs1A 116.7(13) 1_455 3_565 ?
Cs1B O2 Cs1A 116.7(13) 1_445 1_455 ?
Cs1B O2 Cs1A 6.7(12) 1_455 1_455 ?
Cs1B O2 Cs1B 123.4(3) 1_445 1_455 ?
Cu1 O2 Cs1A 81.13(11) 7_566 3_565 ?
Cu1 O2 Cs1A 81.13(11) 7_566 1_455 ?
Cu1 O2 Cs1B 83.05(3) 7_566 1_455 ?
Cu1 O2 Cs1B 83.05(3) 7_566 1_445 ?
Cu2 O2 Cs1A 123.8(13) . 1_455 ?
Cu2 O2 Cs1A 123.8(13) . 3_565 ?
Cu2 O2 Cs1B 117.55(17) . 1_455 ?
Cu2 O2 Cs1B 117.55(17) . 1_445 ?
Cu2 O2 Cu1 91.97(6) . 7_566 ?
V1 O2 Cs1A 83.3(5) . 1_455 ?
V1 O2 Cs1A 83.3(5) . 3_565 ?
V1 O2 Cs1B 84.10(6) . 1_455 ?
V1 O2 Cs1B 84.10(6) . 1_445 ?
V1 O2 Cu1 152.70(9) . 7_566 ?
V1 O2 Cu2 115.33(8) . . ?
Cu2 O3 Cu1 101.25(6) 3_565 . ?
Cu2 O3 Cu1 101.25(6) 2_665 . ?
Cu2 O3 Cu1 101.25(6) . . ?
Cu2 O3 Cu2 116.29(4) . 2_665 ?
Cu2 O3 Cu2 116.29(4) 3_565 . ?
Cu2 O3 Cu2 116.29(4) 3_565 2_665 ?

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
Cs1A V1 O1 Cs1A 120.000(13) 8_567 . . 9_557 ?
Cs1A V1 O1 Cs1A -124.4(5) 1_455 . . . ?
Cs1A V1 O1 Cs1A 122.2(2) 9_557 . . 2_655 ?
Cs1A V1 O1 Cs1A -120.000(18) 7_667 . . 9_557 ?
Cs1A V1 O1 Cs1A 2.2(2) 8_567 . . 3_675 ?
Cs1A V1 O1 Cs1A -2.2(2) 1_455 . . 9_557 ?
Cs1A V1 O1 Cs1A 124.4(4) 2_665 . . 2_655 ?
Cs1A V1 O1 Cs1A 2.2(2) 2_665 . . 9_557 ?
Cs1A V1 O1 Cs1A -2.2(2) 7_667 . . 3_565 ?
Cs1A V1 O1 Cs1A -120.000(5) 9_557 . . 8_567 ?
Cs1A V1 O1 Cs1A -120.000(3) 1_455 . . 3_675 ?
Cs1A V1 O1 Cs1A 120.001(4) 7_667 . . 8_567 ?
Cs1A V1 O1 Cs1A 2.2(2) 7_667 . . 2_655 ?
Cs1A V1 O1 Cs1A -122.2(2) 1_455 . . 8_567 ?
Cs1A V1 O1 Cs1A -2.2(2) 8_567 . . . ?
Cs1A V1 O1 Cs1A -117.8(2) 2_665 . . 8_567 ?
Cs1A V1 O1 Cs1A 117.8(2) 9_557 . . 3_565 ?
Cs1A V1 O1 Cs1A 120.000(6) 9_557 . . 7_667 ?
Cs1A V1 O1 Cs1A 120.000(8) 2_665 . . 3_565 ?
Cs1A V1 O1 Cs1A -120.001(7) 8_567 . . 7_667 ?
Cs1A V1 O1 Cs1A 122.2(2) 7_667 . . 3_675 ?
Cs1A V1 O1 Cs1A 117.8(2) 1_455 . . 7_667 ?
Cs1A V1 O1 Cs1A -115.6(5) 2_665 . . 3_675 ?
Cs1A V1 O1 Cs1A 122.2(2) 2_665 . . 7_667 ?
Cs1A V1 O1 Cs1A -117.8(2) 8_567 . . 2_655 ?
Cs1A V1 O1 Cs1A 2.2(2) 9_557 . . 1_455 ?
Cs1A V1 O1 Cs1A 120.000(5) 1_455 . . 2_655 ?
Cs1A V1 O1 Cs1A 122.2(2) 8_567 . . 1_455 ?
Cs1A V1 O1 Cs1A -122.2(2) 9_557 . . . ?
Cs1A V1 O1 Cs1A 4.4(5) 2_665 . . 1_455 ?
Cs1A V1 O1 Cs1A 117.8(2) 7_667 . . . ?
Cs1A V1 O1 Cs1A -2.2(2) 9_557 . . 2_665 ?
Cs1A V1 O1 Cs1A -120.000(7) 2_665 . . . ?
Cs1A V1 O1 Cs1A 117.8(2) 8_567 . . 2_665 ?
Cs1A V1 O1 Cs1A -122.2(2) 8_567 . . 3_565 ?
Cs1A V1 O1 Cs1A -122.2(2) 7_667 . . 2_665 ?
Cs1A V1 O1 Cs1A 115.6(5) 1_455 . . 3_565 ?
Cs1A V1 O1 Cs1A -4.4(4) 1_455 . . 2_665 ?
Cs1A V1 O1 Cs1A -117.8(2) 9_557 . . 3_675 ?
Cs1A V1 O1 Cs1A -117.8(2) 7_667 . . 1_455 ?
Cs1A V1 O1 Cs1B 0.000(2) 9_557 . . 7_677 ?
Cs1A V1 O1 Cs1B -2.2(2) 1_455 . . 7_677 ?
Cs1A V1 O1 Cs1B 2.2(2) 2_665 . . 7_677 ?
Cs1A V1 O1 Cs1B 120.000(1) 8_567 . . 7_677 ?
Cs1A V1 O1 Cs1B -120.000(2) 7_667 . . 7_677 ?
Cs1A V1 O2 Cs1A -2.2(2) 2_665 . . 1_455 ?
Cs1A V1 O2 Cs1A 109.8(2) 7_667 . . 1_455 ?
Cs1A V1 O2 Cs1A 1(3) 9_557 . . 1_455 ?
Cs1A V1 O2 Cs1A -113(3) 2_665 . . 3_565 ?
Cs1A V1 O2 Cs1A -109.8(2) 9_557 . . 3_565 ?
Cs1A V1 O2 Cs1A -1(3) 7_667 . . 3_565 ?
Cs1A V1 O2 Cs1A -111(2) 1_455 . . 3_565 ?
Cs1A V1 O2 Cs1B -117.9(13) 1_455 . . 1_445 ?
Cs1A V1 O2 Cs1B 4.5(13) 2_665 . . 1_455 ?
Cs1A V1 O2 Cs1B -8.0(14) 7_667 . . 1_445 ?
Cs1A V1 O2 Cs1B 116.5(13) 7_667 . . 1_455 ?
Cs1A V1 O2 Cs1B -116.5(13) 9_557 . . 1_445 ?
Cs1A V1 O2 Cs1B 8.0(14) 9_557 . . 1_455 ?
Cs1A V1 O2 Cs1B 6.7(12) 1_455 . . 1_455 ?
Cs1A V1 O2 Cs1B -120.1(14) 2_665 . . 1_445 ?
Cs1A V1 O2 Cu1 54.2(13) 7_667 . . 7_566 ?
Cs1A V1 O2 Cu1 -55.6(12) 1_455 . . 7_566 ?
Cs1A V1 O2 Cu1 -54.2(13) 9_557 . . 7_566 ?
Cs1A V1 O2 Cu1 -57.8(14) 2_665 . . 7_566 ?
Cs1A V1 O2 Cu2 122.2(14) 2_665 . . . ?
Cs1A V1 O2 Cu2 124.4(12) 1_455 . . . ?
Cs1A V1 O2 Cu2 -125.8(13) 7_667 . . . ?
Cs1A V1 O2 Cu2 125.8(13) 9_557 . . . ?
Cs1B V1 O1 Cs1A -117.8(2) . . . 2_655 ?
Cs1B V1 O1 Cs1A -122.2(2) 1_445 . . 2_665 ?
Cs1B V1 O1 Cs1A 117.8(2) 1_445 . . . ?
Cs1B V1 O1 Cs1A 2.2(2) 1_445 . . 2_655 ?
Cs1B V1 O1 Cs1A 117.8(2) . . . 2_665 ?
Cs1B V1 O1 Cs1A -2.2(2) 1_455 . . 2_665 ?
Cs1B V1 O1 Cs1A 122.2(2) . . . 1_455 ?
Cs1B V1 O1 Cs1A -2.2(2) 1_445 . . 3_565 ?
Cs1B V1 O1 Cs1A -117.8(2) 1_445 . . 1_455 ?
Cs1B V1 O1 Cs1A 0.000(6) 1_445 . . 7_667 ?
Cs1B V1 O1 Cs1A -120.000(5) 1_455 . . 8_567 ?
Cs1B V1 O1 Cs1A 0.000(16) 1_455 . . 9_557 ?
Cs1B V1 O1 Cs1A -2.2(2) . . . . ?
Cs1B V1 O1 Cs1A -122.2(2) 1_455 . . . ?
Cs1B V1 O1 Cs1A 2.2(2) 1_455 . . 1_455 ?
Cs1B V1 O1 Cs1A 120.000(6) 1_455 . . 7_667 ?
Cs1B V1 O1 Cs1A 117.8(2) 1_455 . . 3_565 ?
Cs1B V1 O1 Cs1A 120.000(3) 1_445 . . 8_567 ?
Cs1B V1 O1 Cs1A -122.2(2) . . . 3_565 ?
Cs1B V1 O1 Cs1A 120.000(16) . . . 9_557 ?
Cs1B V1 O1 Cs1A 122.2(2) 1_445 . . 3_675 ?
Cs1B V1 O1 Cs1A -120.000(18) 1_445 . . 9_557 ?
Cs1B V1 O1 Cs1A 122.2(2) 1_455 . . 2_655 ?
Cs1B V1 O1 Cs1A -117.8(2) 1_455 . . 3_675 ?
Cs1B V1 O1 Cs1A 2.2(2) . . . 3_675 ?
Cs1B V1 O1 Cs1A -120.000(7) . . . 7_667 ?
Cs1B V1 O1 Cs1A 0.000(7) . . . 8_567 ?
Cs1B V1 O1 Cs1B 0.000(2) 1_455 . . 7_677 ?
Cs1B V1 O1 Cs1B -120.000(2) 1_445 . . 7_677 ?
Cs1B V1 O1 Cs1B 120.000(2) . . . 7_677 ?
Cs1B V1 O2 Cs1A -6.7(12) 1_455 . . 1_455 ?
Cs1B V1 O2 Cs1A -117.9(13) 1_455 . . 3_565 ?
Cs1B V1 O2 Cs1A 6.7(12) 1_445 . . 3_565 ?
Cs1B V1 O2 Cs1A 117.9(13) 1_445 . . 1_455 ?
Cs1B V1 O2 Cs1B -124.5(3) 1_455 . . 1_445 ?
Cs1B V1 O2 Cs1B 124.5(3) 1_445 . . 1_455 ?
Cs1B V1 O2 Cu1 -62.26(16) 1_455 . . 7_566 ?
Cs1B V1 O2 Cu1 62.26(16) 1_445 . . 7_566 ?
Cs1B V1 O2 Cu2 -117.74(16) 1_445 . . . ?
Cs1B V1 O2 Cu2 117.74(16) 1_455 . . . ?
Cu1 Cu2 O3 Cu1 180.0 7_566 . . . ?
Cu1 Cu2 O3 Cu2 108.67(9) . . . 3_565 ?
Cu1 Cu2 O3 Cu2 -71.33(9) 7_566 . . 3_565 ?
Cu1 Cu2 O3 Cu2 -108.67(9) . . . 2_665 ?
Cu1 Cu2 O3 Cu2 71.33(9) 7_566 . . 2_665 ?
O1 V1 O2 Cs1A 55.6(12) . . . 1_455 ?
O1 V1 O2 Cs1A -55.6(12) . . . 3_565 ?
O1 V1 O2 Cs1B -62.26(16) . . . 1_445 ?
O1 V1 O2 Cs1B 62.26(16) . . . 1_455 ?
O1 V1 O2 Cu1 -0.001(1) . . . 7_566 ?
O1 V1 O2 Cu2 180.0 . . . . ?
O2 Cu2 O3 Cu1 0.0 7_566 . . . ?
O2 Cu2 O3 Cu1 180.0 . . . . ?
O2 Cu2 O3 Cu2 -108.67(9) 7_566 . . 2_665 ?
O2 Cu2 O3 Cu2 71.33(9) . . . 2_665 ?
O2 Cu2 O3 Cu2 -71.33(9) . . . 3_565 ?
O2 Cu2 O3 Cu2 108.67(9) 7_566 . . 3_565 ?
O2 V1 O1 Cs1A 62.2(2) 3_565 . . 1_455 ?
O2 V1 O1 Cs1A 180.000(18) 2_665 . . 9_557 ?
O2 V1 O1 Cs1A 180.000(6) 3_565 . . 7_667 ?
O2 V1 O1 Cs1A 177.8(2) 2_665 . . 2_665 ?
O2 V1 O1 Cs1A 177.8(2) . . . . ?
O2 V1 O1 Cs1A -60.000(8) 2_665 . . 7_667 ?
O2 V1 O1 Cs1A 57.8(2) 3_565 . . 2_665 ?
O2 V1 O1 Cs1A 60.000(6) . . . 7_667 ?
O2 V1 O1 Cs1A 57.8(2) 2_665 . . . ?
O2 V1 O1 Cs1A 57.8(2) . . . 3_565 ?
O2 V1 O1 Cs1A -57.8(2) . . . 1_455 ?
O2 V1 O1 Cs1A -62.2(2) 3_565 . . . ?
O2 V1 O1 Cs1A 62.2(2) 2_665 . . 3_675 ?
O2 V1 O1 Cs1A -57.8(2) 3_565 . . 3_675 ?
O2 V1 O1 Cs1A -62.2(2) . . . 2_665 ?
O2 V1 O1 Cs1A 60.001(4) 2_665 . . 8_567 ?
O2 V1 O1 Cs1A -177.8(2) . . . 3_675 ?
O2 V1 O1 Cs1A -57.8(2) 2_665 . . 2_655 ?
O2 V1 O1 Cs1A -60.000(15) . . . 9_557 ?
O2 V1 O1 Cs1A -62.2(2) 2_665 . . 3_565 ?
O2 V1 O1 Cs1A 180.000(7) . . . 8_567 ?
O2 V1 O1 Cs1A -59.999(4) 3_565 . . 8_567 ?
O2 V1 O1 Cs1A -177.8(2) 3_565 . . 2_655 ?
O2 V1 O1 Cs1A -177.8(2) 2_665 . . 1_455 ?
O2 V1 O1 Cs1A 62.2(2) . . . 2_655 ?
O2 V1 O1 Cs1A 60.000(19) 3_565 . . 9_557 ?
O2 V1 O1 Cs1A 177.8(2) 3_565 . . 3_565 ?
O2 V1 O1 Cs1B 180.000(2) 2_665 . . 7_677 ?
O2 V1 O1 Cs1B 60.000(2) 3_565 . . 7_677 ?
O2 V1 O1 Cs1B -60.000(2) . . . 7_677 ?
O2 V1 O2 Cs1A -64.3(12) 3_565 . . 1_455 ?
O2 V1 O2 Cs1A -175.5(12) 3_565 . . 3_565 ?
O2 V1 O2 Cs1A 64.3(12) 2_665 . . 3_565 ?
O2 V1 O2 Cs1A 175.5(12) 2_665 . . 1_455 ?
O2 V1 O2 Cs1B -177.82(17) 2_665 . . 1_455 ?
O2 V1 O2 Cs1B 177.82(17) 3_565 . . 1_445 ?
O2 V1 O2 Cs1B -57.66(18) 3_565 . . 1_455 ?
O2 V1 O2 Cs1B 57.66(18) 2_665 . . 1_445 ?
O2 V1 O2 Cu1 119.92(6) 2_665 . . 7_566 ?
O2 V1 O2 Cu1 -119.92(6) 3_565 . . 7_566 ?
O2 V1 O2 Cu2 60.08(6) 3_565 . . . ?
O2 V1 O2 Cu2 -60.08(6) 2_665 . . . ?

_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 2.772
_oxdiff_exptl_absorpt_empirical_full_min 0.585
# start Validation Reply Form
_vrf_PLAT974_vcsbr_180_00        
;
PROBLEM: Check Calcd Negative Resid. Density on      Cs1A      -2.42 eA-3  
RESPONSE:  Considering the temperature-dependent character of the
X-ray study, this is most likely attributed to temperature 
fluctuations  as evidenced by the absence of this alert in other
experiments.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_vki_260_00
_database_code_depnum_ccdc_archive 'CCDC 2450793'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-05-13 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_audit_creation_date             2025-03-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '6(I0.167), Cu5 O10 V2, K'
_chemical_formula_sum            'Cu5 I K O10 V2'
_chemical_formula_weight         745.58
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'K3 I3 Cu15 V6 O30'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           157
_space_group_name_H-M_alt        'P 3 1 m'
_space_group_name_Hall           'P 3 -2'
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'

_cell_length_a                   11.09340(10)
_cell_length_b                   11.09340(10)
_cell_length_c                   8.39440(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     894.642(19)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    18601
_cell_measurement_temperature    260.0(2)
_cell_measurement_theta_max      41.7390
_cell_measurement_theta_min      2.4040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.214
_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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.152
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1029
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
-10 -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

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
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
8.4193 6.8533 2.4520 0.5666 -0.8223 0.0533
9.5348 5.7914 -1.6989 0.5200 -0.7529 0.4033
2.3756 -3.4460 -11.5312 -0.1724 0.2548 0.9515
-7.6498 -7.0342 -4.0622 -0.5647 0.8202 0.0921
-2.5034 3.3610 11.5372 0.1650 -0.2441 -0.9556
-9.5122 -5.8528 1.5242 -0.5234 0.7579 -0.3893
-13.1740 13.8834 0.0884 -0.8003 -0.5521 -0.2338
-9.2804 12.2515 -6.8210 -0.7558 -0.5193 0.3988
1.3878 2.6365 -11.4257 -0.2342 -0.1580 0.9593
13.3236 -13.5630 -1.4209 0.7723 0.5332 0.3454
-0.8051 -3.2375 11.3855 0.2686 0.1818 -0.9460
2.0591 -0.0091 11.6992 0.4462 -0.1600 -0.8805
14.7117 -2.8657 0.8417 0.9084 -0.3198 0.2694
-2.6992 0.1380 -11.6103 -0.4822 0.1727 0.8589
-14.7200 2.8702 -0.7566 -0.9065 0.3191 -0.2763
-5.4453 9.6049 9.3230 -0.0782 -0.5818 -0.8095
-2.3982 14.5343 0.9936 -0.1294 -0.9907 -0.0413
0.6003 11.9840 -4.9673 -0.1117 -0.8655 0.4882
5.4365 -9.6811 -9.2801 0.0789 0.5874 0.8054
1.9000 -14.3935 0.0821 0.1291 0.9901 -0.0553
-2.6341 -8.0252 8.3371 0.0790 0.6218 -0.7792
-8.9101 15.4598 1.4553 -0.5082 -0.8302 -0.2291
-7.0835 15.1893 -2.7840 -0.5153 -0.8437 0.1502
8.4699 -15.6192 -0.1283 0.5185 0.8477 0.1120
9.4156 -13.0320 -6.0310 0.4102 0.6678 0.6211

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_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            49510
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.980
_diffrn_reflns_theta_min         2.120
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      260.0(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 0.991
_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      0.0599946000
_diffrn_orient_matrix_UB_12      -0.0008925000
_diffrn_orient_matrix_UB_13      0.0275767000
_diffrn_orient_matrix_UB_21      -0.0356330000
_diffrn_orient_matrix_UB_22      -0.0735336000
_diffrn_orient_matrix_UB_23      -0.0074632000
_diffrn_orient_matrix_UB_31      0.0241397000
_diffrn_orient_matrix_UB_32      0.0065749000
_diffrn_orient_matrix_UB_33      -0.0795074000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                3911
_reflns_number_total             4369
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         1.332
_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(3)
_refine_ls_extinction_coef       0.0072(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         4369
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.054
_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)+(0.0387P)²+0.2407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0733
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.50(3)
 0.50(3)
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)
 Fixed Sof: I1A(0.13956) I1B(0.02711) I1C(0.27045) I1D(0.06288)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.4332(2) 0.0214(3) Uani 0.8374 6 d S T P . .
I1B I 1.0000 1.0000 0.4831(11) 0.025(2) Uani 0.1627 6 d S T P . .
I1C I 0.3333 0.6667 0.53636(19) 0.0268(3) Uani 0.8113 3 d S T P . .
I1D I 0.3333 0.6667 0.4812(8) 0.0220(10) Uani 0.1886 3 d S T P . .
Cu1A Cu 0.35118(7) 0.35118(7) 0.76847(12) 0.01864(17) Uani 1 2 d S T P . .
Cu1B Cu 0.69010(9) 0.69010(9) 0.22526(11) 0.01471(13) Uani 1 2 d S T P . .
Cu2A Cu 0.51072(6) 0.51072(6) 0.49450(8) 0.01075(11) Uani 1 2 d S T P . .
Cu2B Cu 0.83817(6) 0.66583(6) 0.49815(8) 0.01114(8) Uani 1 1 d . . . . .
V1A V 0.34368(7) 0.34368(7) 0.18983(14) 0.00871(15) Uani 1 2 d S T P . .
V1B V 0.67863(8) 0.67863(8) 0.80412(14) 0.00813(14) Uani 1 2 d S T P . .
K1A K 1.0000 1.0000 0.8391(7) 0.0451(12) Uani 0.840(11) 6 d S T P . .
K1B K 1.0000 1.0000 0.036(2) 0.030(4) Uani 0.160(11) 6 d S T P . .
K1C K 0.3084(19) 0.6405(12) 0.1224(12) 0.071(4) Uani 0.254(6) 1 d . . P . .
K1D K 0.304(6) 0.665(12) 0.004(3) 0.045(7) Uani 0.080(6) 1 d . . P . .
O1A O 0.3479(4) 0.3479(4) -0.0098(8) 0.0200(10) Uani 1 2 d S T P . .
O1B O 0.6834(5) 0.6834(5) 1.0006(7) 0.0197(10) Uani 1 2 d S T P . .
O2A O 0.3489(3) 0.1984(4) 0.2595(5) 0.0152(5) Uani 1 1 d . . . . .
O2B O 0.4896(4) 0.4896(4) 0.2585(6) 0.0176(8) Uani 1 2 d S T P . .
O2C O 0.5307(4) 0.5307(4) 0.7347(5) 0.0153(7) Uani 1 2 d S T P . .
O2D O 0.8284(4) 0.6836(4) 0.7342(5) 0.0152(6) Uani 1 1 d . . . . .
O3A O 0.3445(3) 0.3445(3) 0.5416(6) 0.0091(7) Uani 1 2 d S T P . .
O3B O 0.6782(3) 0.6782(3) 0.4527(6) 0.0079(7) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.9020(12) . ?
Cu1A Cu2B 2.9574(12) 5_565 ?
Cu1A Cu2B 2.9574(12) 2_655 ?
Cu1A O1A 1.862(7) 1_556 ?
Cu1A O2C 2.011(5) . ?
Cu1A O2D 2.143(4) 5_565 ?
Cu1A O2D 2.143(4) 2_655 ?
Cu1A O3A 1.906(5) . ?
Cu1B Cu2A 3.0113(12) . ?
Cu1B Cu2B 2.9087(12) 4 ?
Cu1B Cu2B 2.9087(12) . ?
Cu1B O1B 1.887(6) 1_554 ?
Cu1B O2A 2.040(4) 6_665 ?
Cu1B O2A 2.040(4) 3_665 ?
Cu1B O2B 2.241(5) . ?
Cu1B O3B 1.914(5) . ?
Cu2A O2B 1.994(5) . ?
Cu2A O2C 2.028(5) . ?
Cu2A O3A 1.886(4) . ?
Cu2A O3B 1.890(4) . ?
Cu2B Cu1A 2.9574(12) 3_665 ?
Cu2B O2A 2.019(4) 3_665 ?
Cu2B O2D 2.000(4) . ?
Cu2B O3A 1.891(2) 3_665 ?
Cu2B O3B 1.886(2) . ?
V1A O1A 1.677(7) . ?
V1A O2A 1.742(4) 4 ?
V1A O2A 1.742(4) . ?
V1A O2B 1.719(5) . ?
V1B O1B 1.650(6) . ?
V1B O2C 1.742(5) . ?
V1B O2D 1.736(4) . ?
V1B O2D 1.736(4) 4 ?
O1A Cu1A 1.862(7) 1_554 ?
O1B Cu1B 1.887(6) 1_556 ?
O2A Cu1B 2.040(4) 2_655 ?
O2A Cu2B 2.019(4) 2_655 ?
O2D Cu1A 2.143(4) 3_665 ?
O3A Cu2B 1.891(2) 2_655 ?
O3A Cu2B 1.891(2) 5_565 ?
O3B Cu2B 1.886(2) 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
Cu2A Cu1A Cu2B 67.42(3) . 5_565 ?
Cu2A Cu1A Cu2B 67.42(3) . 2_655 ?
Cu2B Cu1A Cu2B 63.43(3) 2_655 5_565 ?
O1A Cu1A Cu2A 143.53(15) 1_556 . ?
O1A Cu1A Cu2B 139.46(9) 1_556 5_565 ?
O1A Cu1A Cu2B 139.46(9) 1_556 2_655 ?
O1A Cu1A O2C 99.22(19) 1_556 . ?
O1A Cu1A O2D 97.01(15) 1_556 2_655 ?
O1A Cu1A O2D 97.01(15) 1_556 5_565 ?
O1A Cu1A O3A 176.66(18) 1_556 . ?
O2C Cu1A Cu2A 44.31(13) . . ?
O2C Cu1A Cu2B 104.80(11) . 5_565 ?
O2C Cu1A Cu2B 104.80(11) . 2_655 ?
O2C Cu1A O2D 126.81(11) . 5_565 ?
O2C Cu1A O2D 126.81(11) . 2_655 ?
O2D Cu1A Cu2A 105.93(11) 5_565 . ?
O2D Cu1A Cu2A 105.93(11) 2_655 . ?
O2D Cu1A Cu2B 42.53(11) 5_565 5_565 ?
O2D Cu1A Cu2B 94.14(11) 5_565 2_655 ?
O2D Cu1A Cu2B 94.14(11) 2_655 5_565 ?
O2D Cu1A Cu2B 42.53(11) 2_655 2_655 ?
O2D Cu1A O2D 100.62(19) 5_565 2_655 ?
O3A Cu1A Cu2A 39.81(11) . . ?
O3A Cu1A Cu2B 38.65(6) . 5_565 ?
O3A Cu1A Cu2B 38.65(6) . 2_655 ?
O3A Cu1A O2C 84.13(18) . . ?
O3A Cu1A O2D 80.89(13) . 5_565 ?
O3A Cu1A O2D 80.89(13) . 2_655 ?
Cu2B Cu1B Cu2A 64.21(3) 4 . ?
Cu2B Cu1B Cu2A 64.21(3) . . ?
Cu2B Cu1B Cu2B 69.39(4) . 4 ?
O1B Cu1B Cu2A 136.37(18) 1_554 . ?
O1B Cu1B Cu2B 142.78(6) 1_554 4 ?
O1B Cu1B Cu2B 142.78(6) 1_554 . ?
O1B Cu1B O2A 98.84(12) 1_554 3_665 ?
O1B Cu1B O2A 98.84(12) 1_554 6_665 ?
O1B Cu1B O2B 94.9(2) 1_554 . ?
O1B Cu1B O3B 173.8(2) 1_554 . ?
O2A Cu1B Cu2A 96.34(10) 6_665 . ?
O2A Cu1B Cu2A 96.34(10) 3_665 . ?
O2A Cu1B Cu2B 43.94(11) 3_665 . ?
O2A Cu1B Cu2B 110.10(11) 6_665 . ?
O2A Cu1B Cu2B 43.94(11) 6_665 4 ?
O2A Cu1B Cu2B 110.10(11) 3_665 4 ?
O2A Cu1B O2A 138.3(2) 6_665 3_665 ?
O2A Cu1B O2B 107.89(10) 6_665 . ?
O2A Cu1B O2B 107.89(10) 3_665 . ?
O2B Cu1B Cu2A 41.48(13) . . ?
O2B Cu1B Cu2B 97.82(11) . . ?
O2B Cu1B Cu2B 97.82(11) . 4 ?
O3B Cu1B Cu2A 37.40(12) . . ?
O3B Cu1B Cu2B 39.70(5) . 4 ?
O3B Cu1B Cu2B 39.70(5) . . ?
O3B Cu1B O2A 83.23(12) . 3_665 ?
O3B Cu1B O2A 83.23(12) . 6_665 ?
O3B Cu1B O2B 78.88(17) . . ?
Cu1A Cu2A Cu1B 176.22(4) . . ?
O2B Cu2A Cu1A 135.68(14) . . ?
O2B Cu2A Cu1B 48.10(14) . . ?
O2B Cu2A O2C 179.5(2) . . ?
O2C Cu2A Cu1A 43.85(13) . . ?
O2C Cu2A Cu1B 132.37(14) . . ?
O3A Cu2A Cu1A 40.32(16) . . ?
O3A Cu2A Cu1B 143.46(18) . . ?
O3A Cu2A O2B 95.4(2) . . ?
O3A Cu2A O2C 84.2(2) . . ?
O3A Cu2A O3B 178.6(3) . . ?
O3B Cu2A Cu1A 138.27(18) . . ?
O3B Cu2A Cu1B 37.95(16) . . ?
O3B Cu2A O2B 86.0(2) . . ?
O3B Cu2A O2C 94.4(2) . . ?
Cu1B Cu2B Cu1A 177.56(4) . 3_665 ?
O2A Cu2B Cu1A 133.77(11) 3_665 3_665 ?
O2A Cu2B Cu1B 44.52(11) 3_665 . ?
O2D Cu2B Cu1A 46.43(11) . 3_665 ?
O2D Cu2B Cu1B 135.25(11) . . ?
O2D Cu2B O2A 179.12(18) . 3_665 ?
O3A Cu2B Cu1A 39.02(16) 3_665 3_665 ?
O3A Cu2B Cu1B 139.00(18) 3_665 . ?
O3A Cu2B O2A 94.99(19) 3_665 3_665 ?
O3A Cu2B O2D 85.1(2) 3_665 . ?
O3B Cu2B Cu1A 141.54(18) . 3_665 ?
O3B Cu2B Cu1B 40.42(16) . . ?
O3B Cu2B O2A 84.5(2) . 3_665 ?
O3B Cu2B O2D 95.37(18) . . ?
O3B Cu2B O3A 179.2(3) . 3_665 ?
O1A V1A O2A 110.37(15) . 4 ?
O1A V1A O2A 110.37(15) . . ?
O1A V1A O2B 108.0(3) . . ?
O2A V1A O2A 112.2(2) . 4 ?
O2B V1A O2A 107.89(17) . 4 ?
O2B V1A O2A 107.89(17) . . ?
O1B V1B O2C 111.4(3) . . ?
O1B V1B O2D 108.79(19) . 4 ?
O1B V1B O2D 108.79(19) . . ?
O2D V1B O2C 110.65(17) . . ?
O2D V1B O2C 110.65(17) 4 . ?
O2D V1B O2D 106.4(3) 4 . ?
V1A O1A Cu1A 179.5(4) . 1_554 ?
V1B O1B Cu1B 179.6(5) . 1_556 ?
Cu2B O2A Cu1B 91.54(15) 2_655 2_655 ?
V1A O2A Cu1B 149.7(2) . 2_655 ?
V1A O2A Cu2B 115.3(2) . 2_655 ?
Cu2A O2B Cu1B 90.43(18) . . ?
V1A O2B Cu1B 153.2(3) . . ?
V1A O2B Cu2A 116.3(3) . . ?
Cu1A O2C Cu2A 91.84(18) . . ?
V1B O2C Cu1A 152.3(3) . . ?
V1B O2C Cu2A 115.8(2) . . ?
Cu2B O2D Cu1A 91.04(15) . 3_665 ?
V1B O2D Cu1A 150.6(2) . 3_665 ?
V1B O2D Cu2B 115.5(2) . . ?
Cu2A O3A Cu1A 99.9(2) . . ?
Cu2A O3A Cu2B 118.88(14) . 2_655 ?
Cu2A O3A Cu2B 118.88(14) . 5_565 ?
Cu2B O3A Cu1A 102.33(18) 2_655 . ?
Cu2B O3A Cu1A 102.33(18) 5_565 . ?
Cu2B O3A Cu2B 110.64(19) 5_565 2_655 ?
Cu2A O3B Cu1B 104.6(2) . . ?
Cu2B O3B Cu1B 99.88(17) . . ?
Cu2B O3B Cu1B 99.88(17) 4 . ?
Cu2B O3B Cu2A 112.91(14) 4 . ?
Cu2B O3B Cu2A 112.91(14) . . ?
Cu2B O3B Cu2B 122.8(2) . 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(3) . . . 5_565 ?
Cu1A Cu2A O3A Cu2B -110.1(3) . . . 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 177.70(5) 3_665 . . . ?
Cu1A Cu2B O3B Cu2A -71.7(3) 3_665 . . . ?
Cu1A Cu2B O3B Cu2B 69.1(4) 3_665 . . 4 ?
Cu1B Cu2A O3A Cu1A 180.000(0) . . . . ?
Cu1B Cu2A O3A Cu2B 69.9(3) . . . 2_655 ?
Cu1B Cu2A O3A Cu2B -69.9(3) . . . 5_565 ?
Cu1B Cu2A O3B Cu2B 107.6(2) . . . 4 ?
Cu1B Cu2A O3B Cu2B -107.6(2) . . . . ?
Cu1B Cu2B O3B Cu2A 110.6(3) . . . . ?
Cu1B Cu2B O3B Cu2B -108.6(3) . . . 4 ?
O1A V1A O2A Cu1B -26.5(5) . . . 2_655 ?
O1A V1A O2A Cu2B -176.9(2) . . . 2_655 ?
O1A V1A O2B Cu1B 0.000(1) . . . . ?
O1A V1A O2B Cu2A 180.000(0) . . . . ?
O1B V1B O2C Cu1A 0.000(1) . . . . ?
O1B V1B O2C Cu2A 180.000(0) . . . . ?
O1B V1B O2D Cu1A 23.7(5) . . . 3_665 ?
O1B V1B O2D Cu2B 176.0(2) . . . . ?
O2A Cu2B O3B Cu1B -7.26(15) 3_665 . . . ?
O2A Cu2B O3B Cu2A 103.4(3) 3_665 . . . ?
O2A Cu2B O3B Cu2B -115.9(3) 3_665 . . 4 ?
O2A V1A O2A Cu1B 97.0(5) 4 . . 2_655 ?
O2A V1A O2A Cu2B -53.3(3) 4 . . 2_655 ?
O2A V1A O2B Cu1B -119.30(18) 4 . . . ?
O2A V1A O2B Cu1B 119.30(18) . . . . ?
O2A V1A O2B Cu2A -60.70(18) . . . . ?
O2A V1A O2B Cu2A 60.70(18) 4 . . . ?
O2B Cu2A O3A Cu1A 180.0 . . . . ?
O2B Cu2A O3A Cu2B -69.9(3) . . . 5_565 ?
O2B Cu2A O3A Cu2B 69.9(3) . . . 2_655 ?
O2B Cu2A O3B Cu1B 0.0 . . . . ?
O2B Cu2A O3B Cu2B 107.6(2) . . . 4 ?
O2B Cu2A O3B Cu2B -107.6(2) . . . . ?
O2B V1A O2A Cu1B -144.3(4) . . . 2_655 ?
O2B V1A O2A Cu2B 65.4(3) . . . 2_655 ?
O2C Cu2A O3A Cu1A 0.0 . . . . ?
O2C Cu2A O3A Cu2B 110.1(3) . . . 5_565 ?
O2C Cu2A O3A Cu2B -110.1(3) . . . 2_655 ?
O2C Cu2A O3B Cu1B 180.000(0) . . . . ?
O2C Cu2A O3B Cu2B -72.4(2) . . . 4 ?
O2C Cu2A O3B Cu2B 72.4(2) . . . . ?
O2C V1B O2D Cu1A -99.0(5) . . . 3_665 ?
O2C V1B O2D Cu2B 53.4(3) . . . . ?
O2D Cu2B O3B Cu1B 171.87(16) . . . . ?
O2D Cu2B O3B Cu2A -77.5(3) . . . . ?
O2D Cu2B O3B Cu2B 63.2(3) . . . 4 ?
O2D V1B O2C Cu1A 121.14(19) . . . . ?
O2D V1B O2C Cu1A -121.14(19) 4 . . . ?
O2D V1B O2C Cu2A 58.86(19) 4 . . . ?
O2D V1B O2C Cu2A -58.86(19) . . . . ?
O2D V1B O2D Cu1A 140.8(3) 4 . . 3_665 ?
O2D V1B O2D Cu2B -66.9(3) 4 . . . ?

_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 1.804
_oxdiff_exptl_absorpt_empirical_full_min 0.684
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(3)
2 0.50(3)

