# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_cs3vo8_morun_auto
_database_code_depnum_ccdc_archive 'CCDC 2264012'
loop_
_audit_author_name
_audit_author_address
'Eduard Garrido Ribo'
;Oregon State University
United States of America
;
_audit_update_record             
;
2023-05-19 deposited with the CCDC.	2023-11-23 downloaded from the CCDC.
;
_audit_creation_date             2023-03-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            'Cesium tetraperoxovanadate'
_chemical_name_systematic        'Cesium tetraperoxovanadate trihydrate'
_chemical_formula_moiety         'Cs3 O11 V'
_chemical_formula_sum            'Cs3 O11 V'
_chemical_formula_weight         625.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs3 V O8'
_chemical_oxdiff_usercomment     'Small purple thin rod'
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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.4013(3)
_cell_length_b                   12.0178(4)
_cell_length_c                   11.5178(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.359(4)
_cell_angle_gamma                90
_cell_volume                     1162.57(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7360
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      32.2450
_cell_measurement_theta_min      2.9320
_shelx_estimated_absorpt_T_max   0.731
_shelx_estimated_absorpt_T_min   0.297
_exptl_absorpt_coefficient_mu    10.149
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    3.575
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.033
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11316
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.323
_diffrn_reflns_theta_min         2.450
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_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 0.829
_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  64.00   0.50   60.00    --  -10.04  27.00  71.00  162
  2  ω    -85.00   2.00   0.50   60.00    --  -10.04 -27.00 -91.00  174
  3  ω     -3.00  32.00   0.50   60.00    --    7.86  77.00  90.00   70
  4  ω     -4.00  21.00   0.50   60.00    --  -10.04 -99.00  60.00   50
  5  ω    -16.00  13.00   0.50   60.00    --  -10.04 -99.00   0.00   58
  6  ω    -36.00   2.00   0.50   60.00    --  -10.04 -77.00-150.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0789794000
_diffrn_orient_matrix_UB_12      -0.0203294000
_diffrn_orient_matrix_UB_13      0.0036066000
_diffrn_orient_matrix_UB_21      0.0053478000
_diffrn_orient_matrix_UB_22      0.0035624000
_diffrn_orient_matrix_UB_23      0.0614341000
_diffrn_orient_matrix_UB_31      -0.0293667000
_diffrn_orient_matrix_UB_32      0.0553115000
_diffrn_orient_matrix_UB_33      -0.0026355000
_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                2850
_reflns_number_total             3429
_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 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.919
_refine_diff_density_min         -1.291
_refine_diff_density_rms         0.295
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3429
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.018
_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)+(0.0473P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0853
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_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 0.23969(3) 0.92400(2) 0.50938(2) 0.01734(9) Uani 1 1 d . . . . .
Cs2 Cs 0.04664(3) 0.91365(2) 0.84512(2) 0.01497(8) Uani 1 1 d . . . . .
Cs3 Cs -0.06097(3) 0.56954(2) 0.66184(2) 0.01586(8) Uani 1 1 d . . . . .
V4 V 0.00748(7) 0.76030(5) 0.24697(5) 0.01040(14) Uani 1 1 d . . . . .
O4 O 0.0940(3) 0.8473(2) 0.1224(3) 0.0152(6) Uani 1 1 d . . . . .
O5 O -0.0820(4) 0.6712(2) 0.3673(3) 0.0171(6) Uani 1 1 d . . . . .
O6 O -0.1366(4) 0.6383(2) 0.2500(3) 0.0214(7) Uani 1 1 d . . . . .
O8 O -0.0200(4) 0.7632(2) 0.0794(3) 0.0172(6) Uani 1 1 d . . . . .
O9 O 0.2172(3) 0.7502(2) 0.3188(3) 0.0174(6) Uani 1 1 d . . . . .
O1 O 0.1840(3) 0.6577(2) 0.2357(3) 0.0168(6) Uani 1 1 d . . . . .
O3 O -0.1653(3) 0.8657(2) 0.2584(3) 0.0168(6) Uani 1 1 d . . . . .
O2 O -0.0288(4) 0.8935(2) 0.3361(3) 0.0206(6) Uani 1 1 d . . . . .
O10 O -0.2706(3) 0.8977(3) 0.0075(2) 0.0182(6) Uani 1 1 d . . . . .
O7 O 0.0871(4) 0.6351(2) -0.0952(3) 0.0211(7) Uani 1 1 d . . . . .
O11 O 0.4196(4) 0.6730(3) 0.0813(3) 0.0227(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
Cs1 V4 4.0659(7) . ?
Cs1 V4 4.1430(7) 4_676 ?
Cs1 O6 3.031(3) 4_676 ?
Cs1 O8 3.116(3) 4_676 ?
Cs1 O9 3.033(3) . ?
Cs1 O3 3.743(3) 3_576 ?
Cs1 O2 2.998(3) . ?
Cs1 O2 3.357(3) 3_576 ?
Cs1 O7 3.262(3) 4_676 ?
Cs1 O7 3.076(3) 2 ?
Cs1 O11 3.063(3) 4_576 ?
Cs1 O11 3.431(3) 2 ?
Cs2 O4 3.132(3) 3_576 ?
Cs2 O4 3.307(3) 1_556 ?
Cs2 O5 3.287(3) 4_676 ?
Cs2 O6 2.968(3) 4_676 ?
Cs2 O8 3.307(3) 1_556 ?
Cs2 O9 3.404(3) 4_576 ?
Cs2 O1 3.380(3) 4_576 ?
Cs2 O3 3.082(3) 3_576 ?
Cs2 O2 3.121(3) 3_576 ?
Cs2 O10 3.298(3) 1_556 ?
Cs2 O10 3.378(3) 3_576 ?
Cs2 O11 3.362(3) 4_576 ?
Cs3 V4 4.1226(6) 3_566 ?
Cs3 O4 3.090(3) 4_576 ?
Cs3 O5 3.606(3) . ?
Cs3 O5 3.154(3) 3_566 ?
Cs3 O6 3.153(3) 3_566 ?
Cs3 O9 3.405(3) 4_576 ?
Cs3 O1 3.159(3) 3_566 ?
Cs3 O3 3.566(3) 4_676 ?
Cs3 O10 3.153(3) 2_445 ?
Cs3 O10 3.078(3) 4_676 ?
Cs3 O7 3.136(3) 1_556 ?
Cs3 O11 3.233(3) 4_576 ?
V4 O4 1.931(3) . ?
V4 O5 1.919(3) . ?
V4 O6 1.902(3) . ?
V4 O8 1.939(3) . ?
V4 O9 1.932(3) . ?
V4 O1 1.935(3) . ?
V4 O3 1.934(3) . ?
V4 O2 1.930(3) . ?
O4 O8 1.470(4) . ?
O5 O6 1.471(5) . ?
O9 O1 1.488(4) . ?
O3 O2 1.477(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
V4 Cs1 V4 118.411(7) . 4_676 ?
O6 Cs1 V4 135.10(6) 4_676 . ?
O6 Cs1 V4 25.15(5) 4_676 4_676 ?
O6 Cs1 O8 51.61(8) 4_676 4_676 ?
O6 Cs1 O9 120.39(8) 4_676 . ?
O6 Cs1 O3 64.70(7) 4_676 3_576 ?
O6 Cs1 O2 81.41(8) 4_676 3_576 ?
O6 Cs1 O7 76.14(8) 4_676 2 ?
O6 Cs1 O7 89.63(8) 4_676 4_676 ?
O6 Cs1 O11 128.08(8) 4_676 2 ?
O6 Cs1 O11 86.73(9) 4_676 4_576 ?
O8 Cs1 V4 26.46(5) 4_676 4_676 ?
O8 Cs1 V4 98.01(6) 4_676 . ?
O8 Cs1 O3 114.87(7) 4_676 3_576 ?
O8 Cs1 O2 132.96(8) 4_676 3_576 ?
O8 Cs1 O7 50.11(7) 4_676 4_676 ?
O8 Cs1 O11 162.60(8) 4_676 2 ?
O9 Cs1 V4 97.67(6) . 4_676 ?
O9 Cs1 V4 26.89(6) . . ?
O9 Cs1 O8 73.67(8) . 4_676 ?
O9 Cs1 O3 166.82(7) . 3_576 ?
O9 Cs1 O2 144.01(8) . 3_576 ?
O9 Cs1 O7 67.89(8) . 4_676 ?
O9 Cs1 O7 145.24(8) . 2 ?
O9 Cs1 O11 83.90(8) . 4_576 ?
O9 Cs1 O11 111.30(8) . 2 ?
O3 Cs1 V4 140.59(5) 3_576 . ?
O3 Cs1 V4 89.21(5) 3_576 4_676 ?
O2 Cs1 V4 26.62(5) . . ?
O2 Cs1 V4 117.40(6) 3_576 . ?
O2 Cs1 V4 106.53(6) 3_576 4_676 ?
O2 Cs1 V4 139.67(6) . 4_676 ?
O2 Cs1 O6 144.55(8) . 4_676 ?
O2 Cs1 O8 123.80(8) . 4_676 ?
O2 Cs1 O9 53.21(8) . . ?
O2 Cs1 O3 23.20(7) 3_576 3_576 ?
O2 Cs1 O3 114.99(7) . 3_576 ?
O2 Cs1 O2 91.98(8) . 3_576 ?
O2 Cs1 O7 131.11(8) . 2 ?
O2 Cs1 O7 113.15(8) . 4_676 ?
O2 Cs1 O11 67.81(8) . 2 ?
O2 Cs1 O11 58.81(9) . 4_576 ?
O2 Cs1 O11 52.01(7) 3_576 2 ?
O7 Cs1 V4 69.57(6) 4_676 4_676 ?
O7 Cs1 V4 89.04(6) 2 4_676 ?
O7 Cs1 V4 92.17(6) 4_676 . ?
O7 Cs1 V4 148.53(6) 2 . ?
O7 Cs1 O8 102.34(8) 2 4_676 ?
O7 Cs1 O3 125.23(7) 4_676 3_576 ?
O7 Cs1 O3 45.51(7) 2 3_576 ?
O7 Cs1 O2 62.76(8) 2 3_576 ?
O7 Cs1 O2 145.71(7) 4_676 3_576 ?
O7 Cs1 O7 82.97(8) 2 4_676 ?
O7 Cs1 O11 63.68(9) 2 2 ?
O7 Cs1 O11 115.05(7) 4_676 2 ?
O11 Cs1 V4 94.84(6) 4_576 4_676 ?
O11 Cs1 V4 66.93(6) 4_576 . ?
O11 Cs1 V4 91.08(6) 2 . ?
O11 Cs1 V4 150.37(6) 2 4_676 ?
O11 Cs1 O8 102.86(8) 4_576 4_676 ?
O11 Cs1 O3 63.78(7) 2 3_576 ?
O11 Cs1 O3 84.32(7) 4_576 3_576 ?
O11 Cs1 O2 68.12(8) 4_576 3_576 ?
O11 Cs1 O7 144.69(8) 4_576 4_676 ?
O11 Cs1 O7 129.68(8) 4_576 2 ?
O11 Cs1 O11 94.34(7) 4_576 2 ?
O4 Cs2 O4 98.22(7) 3_576 1_556 ?
O4 Cs2 O5 129.46(8) 3_576 4_676 ?
O4 Cs2 O8 109.41(7) 3_576 1_556 ?
O4 Cs2 O9 91.46(7) 1_556 4_576 ?
O4 Cs2 O9 103.47(7) 3_576 4_576 ?
O4 Cs2 O1 86.46(7) 3_576 4_576 ?
O4 Cs2 O1 112.68(7) 1_556 4_576 ?
O4 Cs2 O10 70.93(7) 3_576 1_556 ?
O4 Cs2 O10 67.89(7) 1_556 3_576 ?
O4 Cs2 O10 62.07(8) 3_576 3_576 ?
O4 Cs2 O11 145.74(7) 1_556 4_576 ?
O4 Cs2 O11 106.23(8) 3_576 4_576 ?
O5 Cs2 O4 75.98(7) 4_676 1_556 ?
O5 Cs2 O8 86.89(7) 4_676 1_556 ?
O5 Cs2 O9 126.56(6) 4_676 4_576 ?
O5 Cs2 O1 142.73(7) 4_676 4_576 ?
O5 Cs2 O10 69.69(7) 4_676 3_576 ?
O5 Cs2 O10 135.76(7) 4_676 1_556 ?
O5 Cs2 O11 104.75(7) 4_676 4_576 ?
O6 Cs2 O4 125.52(8) 4_676 3_576 ?
O6 Cs2 O4 102.56(8) 4_676 1_556 ?
O6 Cs2 O5 26.58(8) 4_676 4_676 ?
O6 Cs2 O8 110.92(8) 4_676 1_556 ?
O6 Cs2 O9 125.43(8) 4_676 4_576 ?
O6 Cs2 O1 128.11(8) 4_676 4_576 ?
O6 Cs2 O3 74.75(8) 4_676 3_576 ?
O6 Cs2 O2 86.48(8) 4_676 3_576 ?
O6 Cs2 O10 160.20(8) 4_676 1_556 ?
O6 Cs2 O10 80.39(8) 4_676 3_576 ?
O6 Cs2 O11 82.50(8) 4_676 4_576 ?
O8 Cs2 O4 25.68(7) 1_556 1_556 ?
O8 Cs2 O9 66.64(7) 1_556 4_576 ?
O8 Cs2 O1 89.82(7) 1_556 4_576 ?
O8 Cs2 O10 93.43(7) 1_556 3_576 ?
O8 Cs2 O11 120.79(7) 1_556 4_576 ?
O1 Cs2 O9 25.34(7) 4_576 4_576 ?
O3 Cs2 O4 51.95(7) 3_576 3_576 ?
O3 Cs2 O4 123.26(8) 3_576 1_556 ?
O3 Cs2 O5 88.96(7) 3_576 4_676 ?
O3 Cs2 O8 148.04(8) 3_576 1_556 ?
O3 Cs2 O9 137.11(8) 3_576 4_576 ?
O3 Cs2 O1 111.78(8) 3_576 4_576 ?
O3 Cs2 O2 27.53(8) 3_576 3_576 ?
O3 Cs2 O10 122.85(7) 3_576 1_556 ?
O3 Cs2 O10 55.65(8) 3_576 3_576 ?
O3 Cs2 O11 90.89(8) 3_576 4_576 ?
O2 Cs2 O4 145.90(7) 3_576 1_556 ?
O2 Cs2 O4 52.14(7) 3_576 3_576 ?
O2 Cs2 O5 108.25(8) 3_576 4_676 ?
O2 Cs2 O8 161.00(7) 3_576 1_556 ?
O2 Cs2 O9 110.11(8) 3_576 4_576 ?
O2 Cs2 O1 84.86(8) 3_576 4_576 ?
O2 Cs2 O10 81.67(8) 3_576 3_576 ?
O2 Cs2 O10 113.32(8) 3_576 1_556 ?
O2 Cs2 O11 67.43(8) 3_576 4_576 ?
O10 Cs2 O4 61.22(7) 1_556 1_556 ?
O10 Cs2 O8 49.50(7) 1_556 1_556 ?
O10 Cs2 O9 49.51(7) 1_556 4_576 ?
O10 Cs2 O9 151.04(7) 3_576 4_576 ?
O10 Cs2 O1 57.54(7) 1_556 4_576 ?
O10 Cs2 O1 147.58(7) 3_576 4_576 ?
O10 Cs2 O10 101.65(7) 1_556 3_576 ?
O10 Cs2 O11 104.54(7) 1_556 4_576 ?
O11 Cs2 O9 60.02(7) 4_576 4_576 ?
O11 Cs2 O1 47.18(7) 4_576 4_576 ?
O11 Cs2 O10 145.41(7) 4_576 3_576 ?
O4 Cs3 V4 116.41(5) 4_576 3_566 ?
O4 Cs3 O5 129.76(8) 4_576 3_566 ?
O4 Cs3 O5 74.17(7) 4_576 . ?
O4 Cs3 O6 142.04(7) 4_576 3_566 ?
O4 Cs3 O9 49.36(7) 4_576 4_576 ?
O4 Cs3 O1 91.17(7) 4_576 3_566 ?
O4 Cs3 O3 147.10(7) 4_576 4_676 ?
O4 Cs3 O10 73.45(8) 4_576 2_445 ?
O4 Cs3 O7 113.63(8) 4_576 1_556 ?
O4 Cs3 O11 66.88(7) 4_576 4_576 ?
O5 Cs3 V4 124.62(5) . 3_566 ?
O5 Cs3 V4 26.55(5) 3_566 3_566 ?
O5 Cs3 O5 102.77(6) 3_566 . ?
O5 Cs3 O9 148.75(7) 3_566 4_576 ?
O5 Cs3 O1 51.34(7) 3_566 3_566 ?
O5 Cs3 O3 83.04(7) 3_566 4_676 ?
O5 Cs3 O11 149.80(7) 3_566 4_576 ?
O6 Cs3 V4 26.24(5) 3_566 3_566 ?
O6 Cs3 O5 125.80(7) 3_566 . ?
O6 Cs3 O5 26.97(8) 3_566 3_566 ?
O6 Cs3 O9 128.58(8) 3_566 4_576 ?
O6 Cs3 O1 50.90(7) 3_566 3_566 ?
O6 Cs3 O3 65.96(7) 3_566 4_676 ?
O6 Cs3 O11 150.80(8) 3_566 4_576 ?
O9 Cs3 V4 122.30(5) 4_576 3_566 ?
O9 Cs3 O5 105.57(7) 4_576 . ?
O9 Cs3 O3 102.33(7) 4_576 4_676 ?
O1 Cs3 V4 26.89(5) 3_566 3_566 ?
O1 Cs3 O5 129.44(7) 3_566 . ?
O1 Cs3 O9 99.43(6) 3_566 4_576 ?
O1 Cs3 O3 112.52(8) 3_566 4_676 ?
O1 Cs3 O11 156.90(7) 3_566 4_576 ?
O3 Cs3 V4 92.01(5) 4_676 3_566 ?
O3 Cs3 O5 104.12(7) 4_676 . ?
O10 Cs3 V4 64.69(6) 2_445 3_566 ?
O10 Cs3 V4 100.78(6) 4_676 3_566 ?
O10 Cs3 O4 128.87(8) 4_676 4_576 ?
O10 Cs3 O5 59.98(8) 2_445 3_566 ?
O10 Cs3 O5 55.61(7) 4_676 . ?
O10 Cs3 O5 75.33(8) 4_676 3_566 ?
O10 Cs3 O5 68.21(7) 2_445 . ?
O10 Cs3 O6 84.58(8) 2_445 3_566 ?
O10 Cs3 O6 82.47(8) 4_676 3_566 ?
O10 Cs3 O9 120.12(7) 2_445 4_576 ?
O10 Cs3 O9 132.57(7) 4_676 4_576 ?
O10 Cs3 O1 126.67(8) 4_676 3_566 ?
O10 Cs3 O1 61.23(8) 2_445 3_566 ?
O10 Cs3 O3 53.59(7) 4_676 4_676 ?
O10 Cs3 O3 137.50(7) 2_445 4_676 ?
O10 Cs3 O10 94.40(7) 4_676 2_445 ?
O10 Cs3 O7 100.38(8) 4_676 1_556 ?
O10 Cs3 O11 115.50(8) 2_445 4_576 ?
O10 Cs3 O11 75.36(8) 4_676 4_576 ?
O7 Cs3 V4 88.61(5) 1_556 3_566 ?
O7 Cs3 O5 100.45(8) 1_556 3_566 ?
O7 Cs3 O5 139.80(7) 1_556 . ?
O7 Cs3 O6 73.56(8) 1_556 3_566 ?
O7 Cs3 O9 64.98(7) 1_556 4_576 ?
O7 Cs3 O1 90.59(8) 1_556 3_566 ?
O7 Cs3 O3 47.13(7) 1_556 4_676 ?
O7 Cs3 O10 151.56(7) 1_556 2_445 ?
O7 Cs3 O11 91.82(8) 1_556 4_576 ?
O11 Cs3 V4 176.13(5) 4_576 3_566 ?
O11 Cs3 O5 53.47(7) 4_576 . ?
O11 Cs3 O9 61.23(7) 4_576 4_576 ?
O11 Cs3 O3 85.47(8) 4_576 4_676 ?
Cs1 V4 Cs1 173.295(18) . 4_575 ?
Cs1 V4 Cs2 77.127(11) . 3_576 ?
Cs1 V4 Cs3 103.203(15) . 3_566 ?
Cs2 V4 Cs1 106.628(16) 3_576 4_575 ?
Cs2 V4 Cs3 179.67(2) 3_576 3_566 ?
Cs3 V4 Cs1 73.048(11) 3_566 4_575 ?
O4 V4 Cs1 96.20(9) . . ?
O4 V4 Cs1 90.38(9) . 4_575 ?
O4 V4 Cs2 47.85(8) . 3_576 ?
O4 V4 Cs3 132.00(8) . 3_566 ?
O4 V4 O8 44.65(12) . . ?
O4 V4 O9 89.81(13) . . ?
O4 V4 O1 89.56(12) . . ?
O4 V4 O3 89.56(12) . . ?
O5 V4 Cs1 87.88(10) . 4_575 ?
O5 V4 Cs1 85.54(10) . . ?
O5 V4 Cs2 132.85(9) . 3_576 ?
O5 V4 Cs3 47.29(8) . 3_566 ?
O5 V4 O4 178.26(12) . . ?
O5 V4 O8 133.61(13) . . ?
O5 V4 O9 91.41(13) . . ?
O5 V4 O1 90.41(12) . . ?
O5 V4 O3 90.50(12) . . ?
O5 V4 O2 90.50(13) . . ?
O6 V4 Cs1 130.82(10) . . ?
O6 V4 Cs1 42.62(10) . 4_575 ?
O6 V4 Cs2 132.67(10) . 3_576 ?
O6 V4 Cs3 47.13(10) . 3_566 ?
O6 V4 O4 132.98(14) . . ?
O6 V4 O5 45.28(14) . . ?
O6 V4 O8 88.36(13) . . ?
O6 V4 O9 121.17(13) . . ?
O6 V4 O1 89.96(13) . . ?
O6 V4 O3 91.42(13) . . ?
O6 V4 O2 121.40(14) . . ?
O8 V4 Cs1 140.80(8) . . ?
O8 V4 Cs1 45.74(8) . 4_575 ?
O8 V4 Cs2 73.37(8) . 3_576 ?
O8 V4 Cs3 106.31(8) . 3_566 ?
O9 V4 Cs1 136.41(8) . 4_575 ?
O9 V4 Cs1 45.24(8) . . ?
O9 V4 Cs2 105.46(8) . 3_576 ?
O9 V4 Cs3 74.79(8) . 3_566 ?
O9 V4 O8 120.88(13) . . ?
O9 V4 O1 45.25(12) . . ?
O9 V4 O3 133.67(13) . . ?
O1 V4 Cs1 90.17(10) . . ?
O1 V4 Cs1 91.16(10) . 4_575 ?
O1 V4 Cs2 132.44(8) . 3_576 ?
O1 V4 Cs3 47.59(8) . 3_566 ?
O1 V4 O8 91.06(13) . . ?
O3 V4 Cs1 89.91(10) . 4_575 ?
O3 V4 Cs1 88.86(10) . . ?
O3 V4 Cs2 46.33(9) . 3_576 ?
O3 V4 Cs3 133.64(9) . 3_566 ?
O3 V4 O8 89.07(13) . . ?
O3 V4 O1 178.61(12) . . ?
O2 V4 Cs1 134.82(10) . 4_575 ?
O2 V4 Cs1 44.12(10) . . ?
O2 V4 Cs2 47.48(9) . 3_576 ?
O2 V4 Cs3 132.80(10) . 3_566 ?
O2 V4 O4 90.77(12) . . ?
O2 V4 O8 119.87(13) . . ?
O2 V4 O9 88.76(13) . . ?
O2 V4 O1 134.01(14) . . ?
O2 V4 O3 44.94(13) . . ?
Cs2 O4 Cs2 81.78(7) 3_576 1_554 ?
Cs3 O4 Cs2 92.34(7) 4_675 3_576 ?
Cs3 O4 Cs2 98.91(7) 4_675 1_554 ?
V4 O4 Cs2 104.96(11) . 3_576 ?
V4 O4 Cs2 144.04(13) . 1_554 ?
V4 O4 Cs3 115.74(13) . 4_675 ?
O8 O4 Cs2 115.20(19) . 3_576 ?
O8 O4 Cs2 77.16(17) . 1_554 ?
O8 O4 Cs3 150.88(19) . 4_675 ?
O8 O4 V4 67.96(15) . . ?
Cs2 O5 Cs3 89.61(6) 4_575 . ?
Cs3 O5 Cs2 94.02(7) 3_566 4_575 ?
Cs3 O5 Cs3 77.23(6) 3_566 . ?
V4 O5 Cs2 120.30(14) . 4_575 ?
V4 O5 Cs3 149.01(14) . . ?
V4 O5 Cs3 106.15(11) . 3_566 ?
O6 O5 Cs2 64.55(15) . 4_575 ?
O6 O5 Cs3 141.27(18) . . ?
O6 O5 Cs3 76.49(16) . 3_566 ?
O6 O5 V4 66.78(16) . . ?
Cs1 O6 Cs3 105.39(9) 4_575 3_566 ?
Cs2 O6 Cs1 89.69(9) 4_575 4_575 ?
Cs2 O6 Cs3 100.62(8) 4_575 3_566 ?
V4 O6 Cs1 112.22(13) . 4_575 ?
V4 O6 Cs2 138.18(14) . 4_575 ?
V4 O6 Cs3 106.63(13) . 3_566 ?
O5 O6 Cs1 177.8(2) . 4_575 ?
O5 O6 Cs2 88.87(17) . 4_575 ?
O5 O6 Cs3 76.54(17) . 3_566 ?
O5 O6 V4 67.95(16) . . ?
Cs1 O8 Cs2 107.74(9) 4_575 1_554 ?
V4 O8 Cs1 107.80(11) . 4_575 ?
V4 O8 Cs2 143.50(12) . 1_554 ?
O4 O8 Cs1 175.1(2) . 4_575 ?
O4 O8 Cs2 77.16(16) . 1_554 ?
O4 O8 V4 67.40(17) . . ?
Cs1 O9 Cs2 107.29(9) . 4_675 ?
Cs1 O9 Cs3 85.44(6) . 4_675 ?
Cs2 O9 Cs3 87.78(7) 4_675 4_675 ?
V4 O9 Cs1 107.87(11) . . ?
V4 O9 Cs2 143.69(12) . 4_675 ?
V4 O9 Cs3 103.75(11) . 4_675 ?
O1 O9 Cs1 170.76(19) . . ?
O1 O9 Cs2 76.41(15) . 4_675 ?
O1 O9 Cs3 103.31(17) . 4_675 ?
O1 O9 V4 67.48(17) . . ?
Cs3 O1 Cs2 86.64(7) 3_566 4_675 ?
V4 O1 Cs2 145.31(14) . 4_675 ?
V4 O1 Cs3 105.51(11) . 3_566 ?
O9 O1 Cs2 78.25(17) . 4_675 ?
O9 O1 Cs3 117.60(18) . 3_566 ?
O9 O1 V4 67.27(15) . . ?
Cs2 O3 Cs1 75.92(6) 3_576 3_576 ?
Cs2 O3 Cs3 89.97(7) 3_576 4_575 ?
Cs3 O3 Cs1 84.57(6) 4_575 3_576 ?
V4 O3 Cs1 129.00(13) . 3_576 ?
V4 O3 Cs2 106.68(11) . 3_576 ?
V4 O3 Cs3 144.83(13) . 4_575 ?
O2 O3 Cs1 63.56(15) . 3_576 ?
O2 O3 Cs2 77.68(16) . 3_576 ?
O2 O3 Cs3 147.67(18) . 4_575 ?
O2 O3 V4 67.39(16) . . ?
Cs1 O2 Cs1 88.02(7) . 3_576 ?
Cs1 O2 Cs2 112.20(9) . 3_576 ?
Cs2 O2 Cs1 81.47(7) 3_576 3_576 ?
V4 O2 Cs1 156.36(14) . 3_576 ?
V4 O2 Cs1 109.27(13) . . ?
V4 O2 Cs2 105.41(12) . 3_576 ?
O3 O2 Cs1 93.25(17) . 3_576 ?
O3 O2 Cs1 173.0(2) . . ?
O3 O2 Cs2 74.79(17) . 3_576 ?
O3 O2 V4 67.68(16) . . ?
Cs2 O10 Cs2 78.35(7) 1_554 3_576 ?
Cs3 O10 Cs2 88.17(7) 2_455 1_554 ?
Cs3 O10 Cs2 169.28(11) 4_575 1_554 ?
Cs3 O10 Cs2 93.64(7) 4_575 3_576 ?
Cs3 O10 Cs2 96.19(8) 2_455 3_576 ?
Cs3 O10 Cs3 85.60(7) 4_575 2_455 ?
Cs1 O7 Cs1 97.02(8) 2_545 4_575 ?
Cs1 O7 Cs2 101.59(8) 4_575 1_554 ?
Cs1 O7 Cs2 155.85(11) 2_545 1_554 ?
Cs1 O7 Cs3 104.73(8) 2_545 1_554 ?
Cs3 O7 Cs1 86.29(8) 1_554 4_575 ?
Cs3 O7 Cs2 91.78(8) 1_554 1_554 ?
Cs1 O11 Cs1 85.66(7) 4_675 2_545 ?
Cs1 O11 Cs2 82.22(8) 4_675 4_675 ?
Cs1 O11 Cs3 113.77(10) 4_675 4_675 ?
Cs2 O11 Cs1 96.79(8) 4_675 2_545 ?
Cs3 O11 Cs1 159.84(11) 4_675 2_545 ?
Cs3 O11 Cs2 91.39(8) 4_675 4_675 ?

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 O3 O2 Cs2 -80.24(7) 3_576 . . 3_576 ?
Cs1 O3 O2 V4 165.60(12) 3_576 . . . ?
Cs2 O4 O8 Cs2 74.37(12) 3_576 . . 1_554 ?
Cs2 O4 O8 V4 -96.74(14) 3_576 . . . ?
Cs2 O4 O8 V4 -171.11(10) 1_554 . . . ?
Cs2 O5 O6 Cs3 -101.20(7) 4_575 . . 3_566 ?
Cs2 O5 O6 V4 144.31(12) 4_575 . . . ?
Cs2 O9 O1 Cs3 79.84(14) 4_675 . . 3_566 ?
Cs2 O9 O1 V4 176.06(10) 4_675 . . . ?
Cs2 O3 O2 Cs1 80.24(7) 3_576 . . 3_576 ?
Cs2 O3 O2 V4 -114.16(9) 3_576 . . . ?
Cs3 O4 O8 Cs2 -85.2(4) 4_675 . . 1_554 ?
Cs3 O4 O8 V4 103.6(4) 4_675 . . . ?
Cs3 O5 O6 Cs2 101.20(7) 3_566 . . 4_575 ?
Cs3 O5 O6 Cs2 52.7(3) . . . 4_575 ?
Cs3 O5 O6 Cs3 -48.5(3) . . . 3_566 ?
Cs3 O5 O6 V4 -163.0(3) . . . . ?
Cs3 O5 O6 V4 -114.48(10) 3_566 . . . ?
Cs3 O9 O1 Cs2 84.37(9) 4_675 . . 4_675 ?
Cs3 O9 O1 Cs3 164.21(10) 4_675 . . 3_566 ?
Cs3 O9 O1 V4 -99.57(11) 4_675 . . . ?
Cs3 O3 O2 Cs1 10.5(4) 4_575 . . 3_576 ?
Cs3 O3 O2 Cs2 -69.7(3) 4_575 . . 3_576 ?
Cs3 O3 O2 V4 176.1(3) 4_575 . . . ?
V4 O4 O8 Cs2 171.11(10) . . . 1_554 ?
V4 O5 O6 Cs2 -144.31(12) . . . 4_575 ?
V4 O5 O6 Cs3 114.48(10) . . . 3_566 ?
V4 O9 O1 Cs2 -176.06(10) . . . 4_675 ?
V4 O9 O1 Cs3 -96.21(15) . . . 3_566 ?
V4 O3 O2 Cs1 -165.60(12) . . . 3_576 ?
V4 O3 O2 Cs2 114.16(9) . . . 3_576 ?

_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 4.498
_oxdiff_exptl_absorpt_empirical_full_min 0.272

# start Validation Reply Form
_vrf_PLAT306_cs3vo8_morun_auto   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......          
RESPONSE: These are water molecules. No electron desity was detected to assign to the missing hydrogens around the oxygens. The distance to vanadium bound peroxo ligands is around 2.7A which indicates hydrogen bonding.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_zm_20_3_auto
_database_code_depnum_ccdc_archive 'CCDC 2264013'
loop_
_audit_author_name
_audit_author_address
'Eduard Garrido Ribo'
;Oregon State University
United States of America
;
_audit_update_record             
;
2023-05-19 deposited with the CCDC.	2023-11-23 downloaded from the CCDC.
;
_audit_creation_date             2023-05-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            'Rubidium tetraperoxovanadate'
_chemical_name_systematic        
'Rubidium tetraperoxovanadate dihydroperoxo hydrate'
_chemical_formula_moiety         'O13 Rb3 V'
_chemical_formula_sum            'O13 Rb3 V'
_chemical_formula_weight         515.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.4688 1.6079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.8447(2)
_cell_length_b                   23.2894(5)
_cell_length_c                   7.8276(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.399(3)
_cell_angle_gamma                90
_cell_volume                     1153.65(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7852
_cell_measurement_temperature    229.99(10)
_cell_measurement_theta_max      76.4940
_cell_measurement_theta_min      3.7990
_shelx_estimated_absorpt_T_max   0.543
_shelx_estimated_absorpt_T_min   0.080
_exptl_absorpt_coefficient_mu    23.179
_exptl_absorpt_correction_T_max  0.14008
_exptl_absorpt_correction_T_min  0.04264
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light purple'
_exptl_crystal_density_diffrn    2.967
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'Square Plate'
_exptl_crystal_F_000             952
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 3 -3 0.0971
4 -1 -4 0.1010
3 -3 2 0.0478
-4 2 4 0.0859
0 15 1 0.0210
0 -14 -1 0.0057

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_crystal_size_rad          0.108
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12268
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.748
_diffrn_reflns_theta_min         3.796
_diffrn_ambient_temperature      230.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00 -14.00   0.50    1.00    --  -86.25  45.00 120.00   52
  2  ω     92.00 118.00   0.50    0.50    --   47.14  77.00  90.00   52
  3  ω     86.00 119.00   0.50    0.50    --   47.14  77.00  30.00   66
  4  ω     87.00 119.00   0.50    0.50    --   47.14  77.00   0.00   64
  5  ω    -41.00 -16.00   0.50    1.00    --  -86.25  45.00 150.00   50
  6  ω    -49.00 -21.00   0.50    1.00    --  -86.25  45.00-180.00   56
  7  ω    -25.00  14.00   0.50    0.50    --  -47.14  19.00-120.00   78
  8  ω     94.00 154.00   0.50    1.00    --  105.80  15.00 150.00  120
  9  ω     90.00 134.00   0.50    1.00    --  105.80  61.00  30.00   88
 10  ω    139.00 173.00   0.50    1.00    --  105.80  61.00  30.00   68
 11  ω     95.00 178.00   0.50    1.00    --  105.80  77.00 -30.00  166
 12  ω     99.00 149.00   0.50    1.00    --  105.80  45.00-150.00  100
 13  ω     35.00  60.00   0.50    1.00    --  105.80 -94.00-120.00   50
 14  ω     86.00 112.00   0.50    1.00    --  105.80-125.00   0.00   52
 15  ω     87.00 112.00   0.50    1.00    --  105.80-125.00  30.00   50
 16  ω     55.00  81.00   0.50    1.00    --  105.80-125.00  30.00   52
 17  ω     41.00  75.00   0.50    1.00    --  105.80-125.00  90.00   68
 18  ω     65.00 104.00   0.50    1.00    --  105.80 -94.00 150.00   78
 19  ω     87.00 112.00   0.50    1.00    --  105.80-125.00  90.00   50
 20  ω     66.00 104.00   0.50    1.00    --  105.80 -94.00-120.00   76
 21  ω     72.00 104.00   0.50    1.00    --  105.80-110.00-139.00   64
 22  ω     23.00  52.00   0.50    0.50    --   47.14-110.00-139.00   58
 23  ω     71.00 106.00   0.50    1.00    --  105.80 -94.00  60.00   70
 24  ω     34.00  66.00   0.50    1.00    --  105.80 -61.00 120.00   64
 25  ω     34.00  64.00   0.50    1.00    --  105.80 -77.00  60.00   60
 26  ω     36.00  70.00   0.50    1.00    --  105.80 -61.00   0.00   68
 27  ω     36.00  61.00   0.50    1.00    --  105.80 -61.00  60.00   50
 28  ω     44.00  70.00   0.50    1.00    --  105.80 -61.00 -60.00   52
 29  ω     34.00  69.00   0.50    1.00    --  105.80 -61.00 -90.00   70
 30  ω     40.00  69.00   0.50    1.00    --  105.80 -61.00-150.00   58
 31  ω    112.00 146.00   0.50    1.00    --  105.80 110.00 -44.00   68
 32  ω    107.00 162.00   0.50    1.00    --  105.80 125.00  30.00  110
 33  ω     33.00  64.00   0.50    1.00    --  105.80 -61.00  90.00   62
 34  ω   -118.00 -85.00   0.50    0.50    --  -47.14 -77.00 -90.00   66
 35  ω   -113.00 -87.00   0.50    0.50    --  -47.14 -37.00 -60.00   52
 36  ω   -118.00 -87.00   0.50    0.50    --  -47.14 -77.00 -30.00   62
 37  ω    -66.00 -36.00   0.50    0.50    --  -47.14 -37.00 -60.00   60
 38  ω   -115.00 -89.00   0.50    0.50    --  -47.14 -77.00-150.00   52
 39  ω   -145.00-120.00   0.50    1.00    --  -86.25-110.00-139.00   50
 40  ω   -146.00-107.00   0.50    1.00    --  -86.25 -77.00  60.00   78
 41  ω   -128.00 -87.00   0.50    1.00    --  -86.25 -77.00 120.00   82
 42  ω    -84.00 -29.00   0.50    0.50    --  -47.14 125.00-120.00  110
 43  ω    -80.00 -34.00   0.50    0.50    --  -47.14 110.00 -44.00   92
 44  ω    -32.00  -3.00   0.50    0.50    --  -47.14 110.00 -44.00   58
 45  ω    -72.00 -14.00   0.50    1.00    --  -86.25 110.00 -44.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2038
_reflns_number_total             2365
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.540
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.222
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      1.117
_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)+(0.0995P)²+2.5766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1638
_refine_special_details          ?
_olex2_refinement_description    
;
;
_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
Rb01 Rb 1.29206(11) 0.54252(3) 0.69918(9) 0.0460(2) Uani 1 1 d . . . . .
Rb02 Rb 1.12770(12) 0.72081(3) 0.44574(9) 0.0483(3) Uani 1 1 d . . . . .
Rb03 Rb -0.03336(11) 0.60170(3) 0.04495(10) 0.0496(3) Uani 1 1 d . . . . .
V004 V 0.62515(18) 0.62400(5) 0.30607(15) 0.0387(3) Uani 1 1 d . . . . .
O005 O 0.3976(8) 0.6053(2) 0.0714(6) 0.0432(10) Uani 1 1 d . . . . .
O006 O 0.4212(8) 0.6253(2) 0.4208(6) 0.0438(10) Uani 1 1 d . . . . .
O007 O 0.5881(8) 0.5705(2) 0.1145(6) 0.0416(10) Uani 1 1 d . . . . .
O008 O 0.5076(7) 0.5673(2) 0.4306(6) 0.0421(10) Uani 1 1 d . . . . .
O009 O 0.9037(8) 0.5938(2) 0.4259(7) 0.0516(12) Uani 1 1 d . . . . .
O00A O 0.7250(9) 0.6810(2) 0.1905(7) 0.0485(11) Uani 1 1 d . . . . .
O00B O 0.4019(8) 0.6708(2) 0.7929(7) 0.0489(11) Uani 1 1 d . . . . .
O00C O 0.8472(9) 0.6371(3) 0.5358(7) 0.0542(12) Uani 1 1 d . . . . .
O00D O 0.1302(9) 0.4784(3) 0.2956(8) 0.0563(13) Uani 1 1 d . . . . .
O00E O 0.2420(9) 0.4981(2) 0.1837(7) 0.0512(12) Uani 1 1 d . . . . .
O00F O 0.5707(9) 0.7051(2) 0.2588(7) 0.0501(11) Uani 1 1 d . . . . .
O00G O 0.6042(9) 0.6583(3) 0.7750(8) 0.0558(13) Uani 1 1 d . . . . .
O00H O 0.1382(10) 0.7172(3) 0.0530(9) 0.0601(14) 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
Rb01 O005 3.090(5) 1_656 ?
Rb01 O006 3.273(5) 1_655 ?
Rb01 O007 3.175(5) 1_656 ?
Rb01 O007 2.969(5) 3_766 ?
Rb01 O008 3.048(5) 1_655 ?
Rb01 O008 3.242(5) 3_766 ?
Rb01 O009 2.955(5) . ?
Rb01 O00B 3.100(6) 1_655 ?
Rb01 O00D 2.946(6) 3_666 ?
Rb01 O00D 3.282(6) 1_655 ?
Rb01 O00E 3.111(6) 3_766 ?
Rb01 O00G 3.350(6) 1_655 ?
Rb02 O006 3.052(5) 1_655 ?
Rb02 O009 3.309(6) . ?
Rb02 O00A 2.872(5) . ?
Rb02 O00A 2.893(5) 4_676 ?
Rb02 O00B 2.894(5) 1_655 ?
Rb02 O00B 2.963(6) 4_675 ?
Rb02 O00C 3.003(6) . ?
Rb02 O00F 3.544(6) . ?
Rb02 O00F 3.141(5) 4_676 ?
Rb02 O00G 3.094(6) 4_675 ?
Rb02 O00H 3.104(6) 1_655 ?
Rb02 O00H 3.572(6) 4_776 ?
Rb03 V004 3.6813(14) 1_455 ?
Rb03 O005 2.879(5) . ?
Rb03 O006 3.415(5) . ?
Rb03 O007 2.935(5) 1_455 ?
Rb03 O009 3.176(6) 1_455 ?
Rb03 O00A 2.981(6) 1_455 ?
Rb03 O00D 3.417(6) . ?
Rb03 O00D 3.111(6) 3_565 ?
Rb03 O00E 2.999(6) . ?
Rb03 O00E 2.949(5) 3_565 ?
Rb03 O00G 2.892(6) 1_454 ?
Rb03 O00H 2.927(6) . ?
V004 O005 1.951(5) . ?
V004 O006 1.927(5) . ?
V004 O007 1.891(5) . ?
V004 O008 1.985(5) . ?
V004 O009 1.910(5) . ?
V004 O00A 1.876(5) . ?
V004 O00C 1.885(5) . ?
V004 O00F 1.933(5) . ?
O005 O007 1.462(7) . ?
O006 O008 1.466(7) . ?
O009 O00C 1.471(8) . ?
O00A O00F 1.464(8) . ?
O00B O00G 1.472(8) . ?
O00D O00E 1.441(8) . ?

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
O005 Rb01 O006 108.87(13) 1_656 1_655 ?
O005 Rb01 O007 26.94(12) 1_656 1_656 ?
O005 Rb01 O008 133.95(12) 1_656 3_766 ?
O005 Rb01 O00B 51.12(13) 1_656 1_655 ?
O005 Rb01 O00D 174.29(15) 1_656 1_655 ?
O005 Rb01 O00E 91.20(13) 1_656 3_766 ?
O005 Rb01 O00G 63.10(13) 1_656 1_655 ?
O006 Rb01 O00D 72.85(13) 1_655 1_655 ?
O006 Rb01 O00G 47.78(13) 1_655 1_655 ?
O007 Rb01 O005 91.99(12) 3_766 1_656 ?
O007 Rb01 O006 139.03(13) 3_766 1_655 ?
O007 Rb01 O006 109.38(13) 1_656 1_655 ?
O007 Rb01 O007 74.33(14) 3_766 1_656 ?
O007 Rb01 O008 112.99(13) 3_766 1_655 ?
O007 Rb01 O008 51.99(12) 3_766 3_766 ?
O007 Rb01 O008 107.56(12) 1_656 3_766 ?
O007 Rb01 O00B 137.86(13) 3_766 1_655 ?
O007 Rb01 O00D 89.89(14) 3_766 1_655 ?
O007 Rb01 O00D 158.24(14) 1_656 1_655 ?
O007 Rb01 O00E 61.66(14) 3_766 3_766 ?
O007 Rb01 O00G 126.04(14) 3_766 1_655 ?
O007 Rb01 O00G 62.50(13) 1_656 1_655 ?
O008 Rb01 O005 124.06(13) 1_655 1_656 ?
O008 Rb01 O006 26.51(12) 1_655 1_655 ?
O008 Rb01 O006 90.13(12) 3_766 1_655 ?
O008 Rb01 O007 112.31(13) 1_655 1_656 ?
O008 Rb01 O008 63.86(15) 1_655 3_766 ?
O008 Rb01 O00B 80.99(13) 1_655 1_655 ?
O008 Rb01 O00D 50.76(13) 3_766 1_655 ?
O008 Rb01 O00D 59.79(13) 1_655 1_655 ?
O008 Rb01 O00E 63.22(13) 1_655 3_766 ?
O008 Rb01 O00G 61.73(13) 1_655 1_655 ?
O008 Rb01 O00G 111.91(13) 3_766 1_655 ?
O009 Rb01 O005 108.31(15) . 1_656 ?
O009 Rb01 O006 71.14(15) . 1_655 ?
O009 Rb01 O007 134.87(14) . 1_656 ?
O009 Rb01 O007 135.85(15) . 3_766 ?
O009 Rb01 O008 87.86(14) . 1_655 ?
O009 Rb01 O008 117.56(14) . 3_766 ?
O009 Rb01 O00B 81.50(15) . 1_655 ?
O009 Rb01 O00D 66.82(16) . 1_655 ?
O009 Rb01 O00E 150.98(15) . 3_766 ?
O009 Rb01 O00G 98.05(15) . 1_655 ?
O00B Rb01 O006 59.13(13) 1_655 1_655 ?
O00B Rb01 O007 63.73(13) 1_655 1_656 ?
O00B Rb01 O008 137.80(13) 1_655 3_766 ?
O00B Rb01 O00D 128.97(14) 1_655 1_655 ?
O00B Rb01 O00E 95.41(14) 1_655 3_766 ?
O00B Rb01 O00G 26.02(14) 1_655 1_655 ?
O00D Rb01 O005 86.75(15) 3_666 1_656 ?
O00D Rb01 O006 128.43(15) 3_666 1_655 ?
O00D Rb01 O007 86.31(15) 3_666 3_766 ?
O00D Rb01 O007 105.45(15) 3_666 1_656 ?
O00D Rb01 O008 114.10(15) 3_666 3_766 ?
O00D Rb01 O008 140.89(14) 3_666 1_655 ?
O00D Rb01 O009 57.34(16) 3_666 . ?
O00D Rb01 O00B 107.86(16) 3_666 1_655 ?
O00D Rb01 O00D 87.99(16) 3_666 1_655 ?
O00D Rb01 O00E 147.84(16) 3_666 3_766 ?
O00D Rb01 O00G 119.71(14) 1_655 1_655 ?
O00D Rb01 O00G 133.88(16) 3_666 1_655 ?
O00E Rb01 O006 82.46(13) 3_766 1_655 ?
O00E Rb01 O007 65.04(12) 3_766 1_656 ?
O00E Rb01 O008 49.01(13) 3_766 3_766 ?
O00E Rb01 O00D 94.44(14) 3_766 1_655 ?
O00E Rb01 O00G 71.32(14) 3_766 1_655 ?
O006 Rb02 O009 69.50(14) 1_655 . ?
O006 Rb02 O00F 136.94(13) 1_655 4_676 ?
O006 Rb02 O00F 121.93(13) 1_655 . ?
O006 Rb02 O00G 124.23(14) 1_655 4_675 ?
O006 Rb02 O00H 69.69(14) 1_655 1_655 ?
O006 Rb02 O00H 72.59(13) 1_655 4_776 ?
O009 Rb02 O00F 58.79(12) . . ?
O009 Rb02 O00H 140.04(13) . 4_776 ?
O00A Rb02 O006 128.84(15) 4_676 1_655 ?
O00A Rb02 O006 101.60(15) . 1_655 ?
O00A Rb02 O009 51.27(13) . . ?
O00A Rb02 O009 136.34(15) 4_676 . ?
O00A Rb02 O00A 129.29(19) . 4_676 ?
O00A Rb02 O00B 63.09(14) 4_676 4_675 ?
O00A Rb02 O00B 77.24(14) . 4_675 ?
O00A Rb02 O00B 78.04(15) 4_676 1_655 ?
O00A Rb02 O00B 129.09(15) . 1_655 ?
O00A Rb02 O00C 54.82(14) . . ?
O00A Rb02 O00C 111.35(16) 4_676 . ?
O00A Rb02 O00F 107.16(14) 4_676 . ?
O00A Rb02 O00F 27.70(15) 4_676 4_676 ?
O00A Rb02 O00F 23.54(14) . . ?
O00A Rb02 O00F 110.39(16) . 4_676 ?
O00A Rb02 O00G 61.83(15) 4_676 4_675 ?
O00A Rb02 O00G 96.59(15) . 4_675 ?
O00A Rb02 O00H 126.22(15) 4_676 1_655 ?
O00A Rb02 O00H 64.37(15) 4_676 4_776 ?
O00A Rb02 O00H 152.52(15) . 4_776 ?
O00A Rb02 O00H 71.38(16) . 1_655 ?
O00B Rb02 O006 63.88(14) 1_655 1_655 ?
O00B Rb02 O006 148.15(14) 4_675 1_655 ?
O00B Rb02 O009 125.57(14) 4_675 . ?
O00B Rb02 O009 78.91(14) 1_655 . ?
O00B Rb02 O00B 140.68(15) 1_655 4_675 ?
O00B Rb02 O00C 111.47(16) 4_675 . ?
O00B Rb02 O00C 76.25(15) 1_655 . ?
O00B Rb02 O00F 73.58(14) 1_655 4_676 ?
O00B Rb02 O00F 123.84(14) 1_655 . ?
O00B Rb02 O00F 69.28(14) 4_675 4_676 ?
O00B Rb02 O00F 66.92(13) 4_675 . ?
O00B Rb02 O00G 132.84(16) 1_655 4_675 ?
O00B Rb02 O00G 28.03(15) 4_675 4_675 ?
O00B Rb02 O00H 131.89(16) 1_655 1_655 ?
O00B Rb02 O00H 73.47(16) 1_655 4_776 ?
O00B Rb02 O00H 93.66(14) 4_675 4_776 ?
O00B Rb02 O00H 80.11(15) 4_675 1_655 ?
O00C Rb02 O006 92.13(15) . 1_655 ?
O00C Rb02 O009 26.38(15) . . ?
O00C Rb02 O00F 49.17(14) . . ?
O00C Rb02 O00F 83.86(15) . 4_676 ?
O00C Rb02 O00G 139.42(16) . 4_675 ?
O00C Rb02 O00H 149.64(15) . 4_776 ?
O00C Rb02 O00H 118.26(15) . 1_655 ?
O00F Rb02 O009 109.58(14) 4_676 . ?
O00F Rb02 O00F 86.85(14) 4_676 . ?
O00F Rb02 O00H 89.76(14) 4_676 4_776 ?
O00F Rb02 O00H 160.20(13) . 4_776 ?
O00G Rb02 O009 147.83(14) 4_675 . ?
O00G Rb02 O00F 92.59(14) 4_675 . ?
O00G Rb02 O00F 80.53(14) 4_675 4_676 ?
O00G Rb02 O00H 67.27(15) 4_675 1_655 ?
O00G Rb02 O00H 67.62(15) 4_675 4_776 ?
O00H Rb02 O009 96.59(15) 1_655 . ?
O00H Rb02 O00F 90.90(14) 1_655 . ?
O00H Rb02 O00F 147.59(15) 1_655 4_676 ?
O00H Rb02 O00H 81.59(14) 1_655 4_776 ?
O005 Rb03 V004 143.70(9) . 1_455 ?
O005 Rb03 O006 50.29(12) . . ?
O005 Rb03 O007 161.23(14) . 1_455 ?
O005 Rb03 O009 115.84(13) . 1_455 ?
O005 Rb03 O00A 131.08(14) . 1_455 ?
O005 Rb03 O00D 83.15(14) . . ?
O005 Rb03 O00D 87.54(14) . 3_565 ?
O005 Rb03 O00E 60.79(14) . . ?
O005 Rb03 O00E 108.23(15) . 3_565 ?
O005 Rb03 O00G 127.56(15) . 1_454 ?
O005 Rb03 O00H 65.15(16) . . ?
O006 Rb03 V004 93.53(8) . 1_455 ?
O006 Rb03 O00D 69.46(13) . . ?
O007 Rb03 V004 30.65(9) 1_455 1_455 ?
O007 Rb03 O006 117.31(12) 1_455 . ?
O007 Rb03 O009 50.68(13) 1_455 1_455 ?
O007 Rb03 O00A 54.89(13) 1_455 1_455 ?
O007 Rb03 O00D 78.72(13) 1_455 . ?
O007 Rb03 O00D 95.49(14) 1_455 3_565 ?
O007 Rb03 O00E 102.18(14) 1_455 . ?
O007 Rb03 O00E 70.11(14) 1_455 3_565 ?
O009 Rb03 V004 31.25(9) 1_455 1_455 ?
O009 Rb03 O006 66.76(12) 1_455 . ?
O009 Rb03 O00D 62.87(14) 1_455 . ?
O00A Rb03 V004 30.47(10) 1_455 1_455 ?
O00A Rb03 O006 91.54(13) 1_455 . ?
O00A Rb03 O009 51.96(14) 1_455 1_455 ?
O00A Rb03 O00D 136.98(15) 1_455 3_565 ?
O00A Rb03 O00D 114.18(14) 1_455 . ?
O00A Rb03 O00E 136.39(14) 1_455 . ?
O00D Rb03 V004 125.97(11) 3_565 1_455 ?
O00D Rb03 V004 86.45(10) . 1_455 ?
O00D Rb03 O006 131.41(14) 3_565 . ?
O00D Rb03 O009 135.13(15) 3_565 1_455 ?
O00D Rb03 O00D 84.51(15) 3_565 . ?
O00E Rb03 V004 110.91(10) . 1_455 ?
O00E Rb03 V004 100.66(11) 3_565 1_455 ?
O00E Rb03 O006 64.98(13) . . ?
O00E Rb03 O006 136.16(14) 3_565 . ?
O00E Rb03 O009 108.43(14) 3_565 1_455 ?
O00E Rb03 O009 84.52(14) . 1_455 ?
O00E Rb03 O00A 120.63(15) 3_565 1_455 ?
O00E Rb03 O00D 27.34(14) 3_565 3_565 ?
O00E Rb03 O00D 70.30(15) 3_565 . ?
O00E Rb03 O00D 74.17(15) . 3_565 ?
O00E Rb03 O00D 24.87(14) . . ?
O00E Rb03 O00E 71.21(17) 3_565 . ?
O00G Rb03 V004 77.99(11) 1_454 1_455 ?
O00G Rb03 O006 143.35(15) 1_454 . ?
O00G Rb03 O007 71.11(15) 1_454 1_455 ?
O00G Rb03 O009 109.08(14) 1_454 1_455 ?
O00G Rb03 O00A 63.26(14) 1_454 1_455 ?
O00G Rb03 O00D 78.70(16) 1_454 3_565 ?
O00G Rb03 O00D 143.60(16) 1_454 . ?
O00G Rb03 O00E 80.43(16) 1_454 3_565 ?
O00G Rb03 O00E 151.32(16) 1_454 . ?
O00G Rb03 O00H 79.75(18) 1_454 . ?
O00H Rb03 V004 101.12(13) . 1_455 ?
O00H Rb03 O006 66.86(15) . . ?
O00H Rb03 O007 126.81(16) . 1_455 ?
O00H Rb03 O009 103.31(16) . 1_455 ?
O00H Rb03 O00A 72.46(16) . 1_455 ?
O00H Rb03 O00D 136.00(17) . . ?
O00H Rb03 O00D 121.48(17) . 3_565 ?
O00H Rb03 O00E 122.69(16) . . ?
O00H Rb03 O00E 146.63(16) . 3_565 ?
Rb01 V004 Rb03 90.30(3) 3_766 . ?
Rb02 V004 Rb01 117.29(3) . 3_766 ?
Rb02 V004 Rb03 150.78(3) . . ?
Rb03 V004 Rb01 74.33(3) 1_655 3_766 ?
Rb03 V004 Rb02 63.82(2) 1_655 . ?
Rb03 V004 Rb03 120.11(3) 1_655 . ?
O005 V004 Rb01 80.58(15) . 3_766 ?
O005 V004 Rb02 133.97(15) . . ?
O005 V004 Rb03 36.21(14) . . ?
O005 V004 Rb03 83.91(15) . 1_655 ?
O005 V004 O008 89.2(2) . . ?
O006 V004 Rb01 98.85(15) . 3_766 ?
O006 V004 Rb02 125.30(15) . . ?
O006 V004 Rb03 52.89(15) . . ?
O006 V004 Rb03 170.83(16) . 1_655 ?
O006 V004 O005 89.0(2) . . ?
O006 V004 O008 44.0(2) . . ?
O006 V004 O00F 87.3(2) . . ?
O007 V004 Rb01 46.86(15) . 3_766 ?
O007 V004 Rb02 116.12(16) . . ?
O007 V004 Rb03 52.30(15) . 1_655 ?
O007 V004 Rb03 74.84(15) . . ?
O007 V004 O005 44.7(2) . . ?
O007 V004 O006 118.6(2) . . ?
O007 V004 O008 89.6(2) . . ?
O007 V004 O009 87.3(2) . . ?
O007 V004 O00F 122.3(2) . . ?
O008 V004 Rb01 55.55(15) . 3_766 ?
O008 V004 Rb02 136.50(14) . . ?
O008 V004 Rb03 66.25(14) . . ?
O008 V004 Rb03 129.84(15) . 1_655 ?
O009 V004 Rb01 61.27(18) . 3_766 ?
O009 V004 Rb02 57.81(18) . . ?
O009 V004 Rb03 151.19(18) . . ?
O009 V004 Rb03 59.62(18) . 1_655 ?
O009 V004 O005 132.0(2) . . ?
O009 V004 O006 122.8(2) . . ?
O009 V004 O008 91.7(2) . . ?
O009 V004 O00F 122.5(2) . . ?
O00A V004 Rb01 127.91(18) . 3_766 ?
O00A V004 Rb02 44.14(16) . . ?
O00A V004 Rb03 111.85(17) . . ?
O00A V004 Rb03 53.65(17) . 1_655 ?
O00A V004 O005 90.6(2) . . ?
O00A V004 O006 132.5(2) . . ?
O00A V004 O007 92.7(2) . . ?
O00A V004 O008 176.4(2) . . ?
O00A V004 O009 91.1(2) . . ?
O00A V004 O00C 92.1(2) . . ?
O00A V004 O00F 45.2(2) . . ?
O00C V004 Rb01 95.91(19) . 3_766 ?
O00C V004 Rb02 48.35(18) . . ?
O00C V004 Rb03 143.85(18) . . ?
O00C V004 Rb03 95.79(18) . 1_655 ?
O00C V004 O005 176.4(2) . . ?
O00C V004 O006 91.0(2) . . ?
O00C V004 O007 132.8(2) . . ?
O00C V004 O008 88.3(2) . . ?
O00C V004 O009 45.6(3) . . ?
O00C V004 O00F 92.9(2) . . ?
O00F V004 Rb01 169.15(16) . 3_766 ?
O00F V004 Rb02 64.82(17) . . ?
O00F V004 Rb03 86.27(17) . . ?
O00F V004 Rb03 98.54(17) . 1_655 ?
O00F V004 O005 90.6(2) . . ?
O00F V004 O008 131.3(2) . . ?
Rb03 O005 Rb01 93.05(13) . 1_454 ?
V004 O005 Rb01 144.0(2) . 1_454 ?
V004 O005 Rb03 120.2(2) . . ?
O007 O005 Rb01 79.8(3) . 1_454 ?
O007 O005 Rb03 143.1(3) . . ?
O007 O005 V004 65.5(3) . . ?
Rb01 O006 Rb03 95.18(13) 1_455 . ?
Rb02 O006 Rb01 92.04(12) 1_455 1_455 ?
Rb02 O006 Rb03 76.51(11) 1_455 . ?
V004 O006 Rb01 136.7(2) . 1_455 ?
V004 O006 Rb02 130.7(2) . 1_455 ?
V004 O006 Rb03 100.36(17) . . ?
O008 O006 Rb01 68.2(3) . 1_455 ?
O008 O006 Rb02 158.6(3) . 1_455 ?
O008 O006 Rb03 96.5(3) . . ?
O008 O006 V004 70.1(3) . . ?
Rb01 O007 Rb01 105.67(14) 3_766 1_454 ?
Rb03 O007 Rb01 102.27(14) 1_655 3_766 ?
Rb03 O007 Rb01 97.18(13) 1_655 1_454 ?
V004 O007 Rb01 105.44(19) . 3_766 ?
V004 O007 Rb01 142.0(2) . 1_454 ?
V004 O007 Rb03 97.05(19) . 1_655 ?
O005 O007 Rb01 131.3(3) . 3_766 ?
O005 O007 Rb01 73.3(2) . 1_454 ?
O005 O007 Rb03 126.4(3) . 1_655 ?
O005 O007 V004 69.9(3) . . ?
Rb01 O008 Rb01 116.14(15) 1_455 3_766 ?
V004 O008 Rb01 94.13(17) . 3_766 ?
V004 O008 Rb01 149.1(2) . 1_455 ?
O006 O008 Rb01 85.3(3) . 1_455 ?
O006 O008 Rb01 157.1(3) . 3_766 ?
O006 O008 V004 65.9(3) . . ?
Rb01 O009 Rb01 88.79(14) . 3_766 ?
Rb01 O009 Rb02 93.11(15) . . ?
Rb01 O009 Rb03 107.27(17) . 1_655 ?
Rb02 O009 Rb01 164.1(2) . 3_766 ?
Rb03 O009 Rb01 87.94(14) 1_655 3_766 ?
Rb03 O009 Rb02 76.46(13) 1_655 . ?
V004 O009 Rb01 163.5(3) . . ?
V004 O009 Rb01 89.58(19) . 3_766 ?
V004 O009 Rb02 92.9(2) . . ?
V004 O009 Rb03 89.13(19) . 1_655 ?
O00C O009 Rb01 129.7(4) . 3_766 ?
O00C O009 Rb01 102.6(3) . . ?
O00C O009 Rb02 65.1(3) . . ?
O00C O009 Rb03 132.0(4) . 1_655 ?
O00C O009 V004 66.3(3) . . ?
Rb02 O00A Rb02 97.10(15) . 4_575 ?
Rb02 O00A Rb03 86.59(15) . 1_655 ?
Rb02 O00A Rb03 104.95(16) 4_575 1_655 ?
V004 O00A Rb02 147.6(3) . 4_575 ?
V004 O00A Rb02 108.8(2) . . ?
V004 O00A Rb03 95.9(2) . 1_655 ?
O00F O00A Rb02 104.9(3) . . ?
O00F O00A Rb02 85.6(3) . 4_575 ?
O00F O00A Rb03 163.5(4) . 1_655 ?
O00F O00A V004 69.4(3) . . ?
Rb02 O00B Rb01 163.46(19) 4_576 1_455 ?
Rb02 O00B Rb01 98.83(15) 1_455 1_455 ?
Rb02 O00B Rb02 95.07(15) 1_455 4_576 ?
O00G O00B Rb01 86.5(3) . 1_455 ?
O00G O00B Rb02 80.9(3) . 4_576 ?
O00G O00B Rb02 106.7(3) . 1_455 ?
Rb02 O00C Rb01 87.15(14) . . ?
V004 O00C Rb01 120.6(2) . . ?
V004 O00C Rb02 103.7(2) . . ?
O009 O00C Rb01 53.7(3) . . ?
O009 O00C Rb02 88.5(3) . . ?
O009 O00C V004 68.1(3) . . ?
Rb01 O00D Rb01 92.01(16) 3_666 1_455 ?
Rb01 O00D Rb03 94.97(16) 1_455 . ?
Rb01 O00D Rb03 92.20(16) 3_666 . ?
Rb01 O00D Rb03 91.32(16) 3_666 3_565 ?
Rb03 O00D Rb01 168.9(2) 3_565 1_455 ?
Rb03 O00D Rb03 95.49(15) 3_565 . ?
O00E O00D Rb01 112.2(4) . 1_455 ?
O00E O00D Rb01 144.3(4) . 3_666 ?
O00E O00D Rb03 61.1(3) . . ?
O00E O00D Rb03 70.1(3) . 3_565 ?
Rb03 O00E Rb01 141.59(19) . 3_766 ?
Rb03 O00E Rb01 98.30(16) 3_565 3_766 ?
Rb03 O00E Rb03 108.79(17) 3_565 . ?
O00D O00E Rb01 116.5(4) . 3_766 ?
O00D O00E Rb03 82.6(3) . 3_565 ?
O00D O00E Rb03 94.0(4) . . ?
Rb02 O00F Rb02 80.29(12) 4_575 . ?
V004 O00F Rb02 85.61(18) . . ?
V004 O00F Rb02 127.9(2) . 4_575 ?
O00A O00F Rb02 66.7(3) . 4_575 ?
O00A O00F Rb02 51.6(3) . . ?
O00A O00F V004 65.4(3) . . ?
Rb01 O00G Rb02 81.73(13) 1_455 1_455 ?
Rb02 O00G Rb01 137.20(18) 4_576 1_455 ?
Rb02 O00G Rb02 79.95(14) 4_576 1_455 ?
Rb03 O00G Rb01 94.24(18) 1_656 1_455 ?
Rb03 O00G Rb02 102.15(17) 1_656 4_576 ?
Rb03 O00G Rb02 175.7(2) 1_656 1_455 ?
O00B O00G Rb01 67.5(3) . 1_455 ?
O00B O00G Rb02 71.1(3) . 4_576 ?
O00B O00G Rb02 50.3(3) . 1_455 ?
O00B O00G Rb03 126.6(4) . 1_656 ?
Rb02 O00H Rb02 80.33(14) 1_455 4_475 ?
Rb03 O00H Rb02 91.01(16) . 4_475 ?
Rb03 O00H Rb02 83.41(15) . 1_455 ?

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
Rb01 V004 O007 Rb01 143.9(5) 3_766 . . 1_454 ?
Rb01 V004 O007 Rb03 -104.8(2) 3_766 . . 1_655 ?
Rb01 V004 O007 O005 128.9(3) 3_766 . . . ?
Rb01 V004 O00A Rb02 -91.8(2) 3_766 . . . ?
Rb01 V004 O00A Rb02 126.8(4) 3_766 . . 4_575 ?
Rb01 V004 O00A Rb03 -3.5(2) 3_766 . . 1_655 ?
Rb01 V004 O00A O00F 168.8(2) 3_766 . . . ?
Rb01 V004 O00C Rb01 26.8(2) 3_766 . . . ?
Rb01 V004 O00C Rb02 121.66(16) 3_766 . . . ?
Rb01 V004 O00C O009 38.9(3) 3_766 . . . ?
Rb01 O005 O007 Rb01 -96.4(3) 1_454 . . 3_766 ?
Rb01 O005 O007 Rb03 86.6(3) 1_454 . . 1_655 ?
Rb01 O005 O007 V004 170.44(18) 1_454 . . . ?
Rb01 O006 O008 Rb01 160.7(8) 1_455 . . 3_766 ?
Rb01 O006 O008 V004 -168.33(17) 1_455 . . . ?
Rb01 O009 O00C Rb01 99.1(4) 3_766 . . . ?
Rb01 O009 O00C Rb02 -173.4(3) 3_766 . . . ?
Rb01 O009 O00C Rb02 87.6(2) . . . . ?
Rb01 O009 O00C V004 -167.0(3) . . . . ?
Rb01 O009 O00C V004 -68.0(3) 3_766 . . . ?
Rb01 O00B O00G Rb02 -169.21(15) 1_455 . . 4_576 ?
Rb01 O00B O00G Rb02 98.2(2) 1_455 . . 1_455 ?
Rb01 O00B O00G Rb03 -78.0(4) 1_455 . . 1_656 ?
Rb01 O00D O00E Rb01 -158.0(5) 3_666 . . 3_766 ?
Rb01 O00D O00E Rb01 72.7(4) 1_455 . . 3_766 ?
Rb01 O00D O00E Rb03 46.1(7) 3_666 . . . ?
Rb01 O00D O00E Rb03 -62.4(7) 3_666 . . 3_565 ?
Rb01 O00D O00E Rb03 168.3(3) 1_455 . . 3_565 ?
Rb01 O00D O00E Rb03 -83.2(3) 1_455 . . . ?
Rb02 V004 O007 Rb01 -112.2(3) . . . 1_454 ?
Rb02 V004 O007 Rb01 103.91(15) . . . 3_766 ?
Rb02 V004 O007 Rb03 -0.93(19) . . . 1_655 ?
Rb02 V004 O007 O005 -127.1(2) . . . . ?
Rb02 V004 O00A Rb02 -141.3(6) . . . 4_575 ?
Rb02 V004 O00A Rb03 88.4(2) . . . 1_655 ?
Rb02 V004 O00A O00F -99.3(3) . . . . ?
Rb02 V004 O00C Rb01 -94.8(3) . . . . ?
Rb02 V004 O00C O009 -82.7(3) . . . . ?
Rb02 O006 O008 Rb01 -23.5(9) 1_455 . . 1_455 ?
Rb02 O006 O008 Rb01 137.1(7) 1_455 . . 3_766 ?
Rb02 O006 O008 V004 168.1(9) 1_455 . . . ?
Rb02 O009 O00C Rb01 -87.6(2) . . . . ?
Rb02 O009 O00C V004 105.39(19) . . . . ?
Rb02 O00A O00F Rb02 96.20(19) . . . 4_575 ?
Rb02 O00A O00F Rb02 -96.20(19) 4_575 . . . ?
Rb02 O00A O00F V004 -104.8(2) . . . . ?
Rb02 O00A O00F V004 159.0(2) 4_575 . . . ?
Rb02 O00B O00G Rb01 169.21(15) 4_576 . . 1_455 ?
Rb02 O00B O00G Rb01 -98.2(2) 1_455 . . 1_455 ?
Rb02 O00B O00G Rb02 -92.6(2) 4_576 . . 1_455 ?
Rb02 O00B O00G Rb02 92.6(2) 1_455 . . 4_576 ?
Rb02 O00B O00G Rb03 91.3(4) 4_576 . . 1_656 ?
Rb02 O00B O00G Rb03 -176.1(3) 1_455 . . 1_656 ?
Rb03 V004 O007 Rb01 -105.14(15) . . . 3_766 ?
Rb03 V004 O007 Rb01 38.8(3) . . . 1_454 ?
Rb03 V004 O007 Rb01 104.8(2) 1_655 . . 3_766 ?
Rb03 V004 O007 Rb01 -111.3(4) 1_655 . . 1_454 ?
Rb03 V004 O007 Rb03 150.01(15) . . . 1_655 ?
Rb03 V004 O007 O005 23.8(2) . . . . ?
Rb03 V004 O007 O005 -126.2(3) 1_655 . . . ?
Rb03 V004 O00A Rb02 130.3(5) 1_655 . . 4_575 ?
Rb03 V004 O00A Rb02 -88.4(2) 1_655 . . . ?
Rb03 V004 O00A Rb02 18.2(5) . . . 4_575 ?
Rb03 V004 O00A Rb02 159.53(12) . . . . ?
Rb03 V004 O00A Rb03 -112.08(12) . . . 1_655 ?
Rb03 V004 O00A O00F 172.3(3) 1_655 . . . ?
Rb03 V004 O00A O00F 60.2(3) . . . . ?
Rb03 V004 O00C Rb01 -48.0(2) 1_655 . . . ?
Rb03 V004 O00C Rb01 125.5(2) . . . . ?
Rb03 V004 O00C Rb02 46.88(18) 1_655 . . . ?
Rb03 V004 O00C Rb02 -139.68(18) . . . . ?
Rb03 V004 O00C O009 -35.8(3) 1_655 . . . ?
Rb03 V004 O00C O009 137.6(3) . . . . ?
Rb03 O005 O007 Rb01 81.3(4) . . . 1_454 ?
Rb03 O005 O007 Rb01 -15.1(7) . . . 3_766 ?
Rb03 O005 O007 Rb03 168.0(3) . . . 1_655 ?
Rb03 O005 O007 V004 -108.2(5) . . . . ?
Rb03 O006 O008 Rb01 -92.98(13) . . . 1_455 ?
Rb03 O006 O008 Rb01 67.7(8) . . . 3_766 ?
Rb03 O006 O008 V004 98.69(15) . . . . ?
Rb03 O009 O00C Rb01 -127.6(5) 1_655 . . . ?
Rb03 O009 O00C Rb02 -40.1(4) 1_655 . . . ?
Rb03 O009 O00C V004 65.3(4) 1_655 . . . ?
Rb03 O00A O00F Rb02 133.0(13) 1_655 . . . ?
Rb03 O00A O00F Rb02 -130.8(13) 1_655 . . 4_575 ?
Rb03 O00A O00F V004 28.1(12) 1_655 . . . ?
Rb03 O00D O00E Rb01 -95.6(3) 3_565 . . 3_766 ?
Rb03 O00D O00E Rb01 155.9(3) . . . 3_766 ?
Rb03 O00D O00E Rb03 108.45(16) 3_565 . . . ?
Rb03 O00D O00E Rb03 -108.45(16) . . . 3_565 ?
V004 O005 O007 Rb01 93.1(3) . . . 3_766 ?
V004 O005 O007 Rb01 -170.44(18) . . . 1_454 ?
V004 O005 O007 Rb03 -83.8(3) . . . 1_655 ?
V004 O006 O008 Rb01 168.33(17) . . . 1_455 ?
V004 O006 O008 Rb01 -31.0(8) . . . 3_766 ?
V004 O009 O00C Rb01 167.0(3) . . . . ?
V004 O009 O00C Rb02 -105.39(19) . . . . ?
V004 O00A O00F Rb02 -159.0(2) . . . 4_575 ?
V004 O00A O00F Rb02 104.8(2) . . . . ?
O005 V004 O007 Rb01 15.0(3) . . . 1_454 ?
O005 V004 O007 Rb01 -128.9(3) . . . 3_766 ?
O005 V004 O007 Rb03 126.2(3) . . . 1_655 ?
O005 V004 O00A Rb02 48.3(5) . . . 4_575 ?
O005 V004 O00A Rb02 -170.4(2) . . . . ?
O005 V004 O00A Rb03 -81.97(19) . . . 1_655 ?
O005 V004 O00A O00F 90.3(3) . . . . ?
O006 V004 O007 Rb01 69.6(4) . . . 1_454 ?
O006 V004 O007 Rb01 -74.3(2) . . . 3_766 ?
O006 V004 O007 Rb03 -179.19(18) . . . 1_655 ?
O006 V004 O007 O005 54.6(3) . . . . ?
O006 V004 O00A Rb02 -40.8(6) . . . 4_575 ?
O006 V004 O00A Rb02 100.5(3) . . . . ?
O006 V004 O00A Rb03 -171.1(2) . . . 1_655 ?
O006 V004 O00A O00F 1.1(4) . . . . ?
O006 V004 O00C Rb01 125.8(3) . . . . ?
O006 V004 O00C Rb02 -139.3(2) . . . . ?
O006 V004 O00C O009 138.0(3) . . . . ?
O007 V004 O00A Rb02 93.0(5) . . . 4_575 ?
O007 V004 O00A Rb02 -125.7(2) . . . . ?
O007 V004 O00A Rb03 -37.32(19) . . . 1_655 ?
O007 V004 O00A O00F 134.9(3) . . . . ?
O007 V004 O00C Rb01 -6.0(4) . . . . ?
O007 V004 O00C Rb02 88.9(3) . . . . ?
O007 V004 O00C O009 6.1(5) . . . . ?
O008 V004 O007 Rb01 104.2(4) . . . 1_454 ?
O008 V004 O007 Rb01 -39.7(2) . . . 3_766 ?
O008 V004 O007 Rb03 -144.54(18) . . . 1_655 ?
O008 V004 O007 O005 89.2(3) . . . . ?
O008 V004 O00C Rb01 81.9(3) . . . . ?
O008 V004 O00C Rb02 176.8(2) . . . . ?
O008 V004 O00C O009 94.0(3) . . . . ?
O009 V004 O007 Rb01 52.0(2) . . . 3_766 ?
O009 V004 O007 Rb01 -164.1(4) . . . 1_454 ?
O009 V004 O007 Rb03 -52.9(2) . . . 1_655 ?
O009 V004 O007 O005 -179.1(3) . . . . ?
O009 V004 O00A Rb02 -179.6(5) . . . 4_575 ?
O009 V004 O00A Rb02 -38.3(2) . . . . ?
O009 V004 O00A Rb03 50.1(2) . . . 1_655 ?
O009 V004 O00A O00F -137.7(3) . . . . ?
O009 V004 O00C Rb01 -12.1(3) . . . . ?
O009 V004 O00C Rb02 82.7(3) . . . . ?
O00A V004 O007 Rb01 143.0(2) . . . 3_766 ?
O00A V004 O007 Rb01 -73.1(4) . . . 1_454 ?
O00A V004 O007 Rb03 38.1(2) . . . 1_655 ?
O00A V004 O007 O005 -88.1(3) . . . . ?
O00A V004 O00C Rb01 -101.6(3) . . . . ?
O00A V004 O00C Rb02 -6.8(2) . . . . ?
O00A V004 O00C O009 -89.5(3) . . . . ?
O00C V004 O007 Rb01 -168.5(3) . . . 1_454 ?
O00C V004 O007 Rb01 47.6(4) . . . 3_766 ?
O00C V004 O007 Rb03 -57.2(3) . . . 1_655 ?
O00C V004 O007 O005 176.5(3) . . . . ?
O00C V004 O00A Rb02 7.3(3) . . . . ?
O00C V004 O00A Rb02 -134.0(5) . . . 4_575 ?
O00C V004 O00A Rb03 95.7(2) . . . 1_655 ?
O00C V004 O00A O00F -92.1(3) . . . . ?
O00F V004 O007 Rb01 179.4(2) . . . 3_766 ?
O00F V004 O007 Rb01 -36.7(5) . . . 1_454 ?
O00F V004 O007 Rb03 74.5(3) . . . 1_655 ?
O00F V004 O007 O005 -51.7(4) . . . . ?
O00F V004 O00A Rb02 -42.0(4) . . . 4_575 ?
O00F V004 O00A Rb02 99.3(3) . . . . ?
O00F V004 O00A Rb03 -172.3(3) . . . 1_655 ?
O00F V004 O00C Rb01 -146.8(3) . . . . ?
O00F V004 O00C Rb02 -52.0(2) . . . . ?
O00F V004 O00C O009 -134.7(3) . . . . ?

_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
;
# start Validation Reply Form
_vrf_PLAT306_zm_20_3_auto        
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......       O00H Check 
RESPONSE: This is a water molecule where no electron density was able to be assigned to the missing hydrogens
;
# end Validation Reply Form
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
