# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 2096093'
loop_
_audit_author_name
_audit_author_address
'yanmin zou'
;fuzhou university
China
;
_audit_update_record             
;
2021-07-13 deposited with the CCDC.	2021-08-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cs H2 Mn O10 V3'
_chemical_formula_weight         502.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.869(3)
_cell_length_b                   9.873(4)
_cell_length_c                   15.041(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1020.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2384
_cell_measurement_theta_min      2.2546
_cell_measurement_theta_max      27.5087

_exptl_crystal_description       block
_exptl_crystal_colour            dark-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.273
_exptl_crystal_F_000             924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    7.422
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6092
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7393
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.708
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1216
_reflns_number_gt                1161
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1216
_refine_ls_number_parameters     78
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0191
_refine_ls_wR_factor_ref         0.0517
_refine_ls_wR_factor_gt          0.0501
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Mn1 Mn 0.500000 0.500000 0.000000 0.00704(13) Uani 1 2 d S . P . .
V1 V -0.25605(6) 0.24033(4) 0.13331(3) 0.00623(12) Uani 1 1 d . . . . .
V2 V 0.12044(9) 0.250000 0.000000 0.00716(15) Uani 1 2 d S T P . .
O1 O -0.0274(2) 0.18739(18) 0.09041(12) 0.0103(4) Uani 1 1 d . . . . .
O2 O -0.4235(3) 0.12337(19) 0.11397(12) 0.0115(4) Uani 1 1 d . . . . .
O3 O -0.2304(4) 0.2664(3) 0.250000 0.0121(6) Uani 1 2 d S T P . .
O4 O -0.3188(3) 0.38518(18) 0.08701(13) 0.0117(4) Uani 1 1 d . . . . .
O5 O 0.2597(3) 0.3740(2) 0.03487(14) 0.0134(4) Uani 1 1 d . . . . .
Cs1 Cs 0.22396(3) 0.09246(2) 0.250000 0.01192(9) Uani 1 2 d S T P . .
O1W O 0.2222(7) 0.4123(4) 0.250000 0.0393(11) Uani 1 2 d DS T P . .
H1 H 0.274(6) 0.436(4) 0.2964(17) 0.059 Uiso 1 1 d D U . . .


_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
Mn1 O4 2.1325(19) 5_565 ?
Mn1 O4 2.1325(19) 1_655 ?
Mn1 O5 2.133(2) . ?
Mn1 O5 2.133(2) 5_665 ?
Mn1 O2 2.1677(19) 3_655 ?
Mn1 O2 2.1677(19) 7_565 ?
Mn1 Cs1 4.3091(14) 7_665 ?
Mn1 Cs1 4.3091(14) 3 ?
V1 O4 1.6480(19) . ?
V1 O2 1.6555(19) . ?
V1 O1 1.7765(19) . ?
V1 O3 1.7827(9) . ?
V1 Cs1 3.9007(14) 7_565 ?
V1 Cs1 4.0104(13) . ?
V1 Cs1 4.2391(14) 1_455 ?
V2 O5 1.640(2) . ?
V2 O5 1.640(2) 3 ?
V2 O1 1.8064(18) 3 ?
V2 O1 1.8064(18) . ?
V2 Cs1 4.1309(14) . ?
V2 Cs1 4.1309(14) 3 ?
O1 Cs1 3.102(2) . ?
O2 Cs1 3.185(2) 1_455 ?
O3 Cs1 3.219(3) 7_565 ?
O3 Cs1 3.562(3) . ?
O4 Cs1 3.259(2) 7_565 ?
Cs1 O1W 3.158(4) . ?
Cs1 O1W 3.543(5) 7 ?
O1W H1 0.815(10) . ?
O1W H1 0.815(10) 6_556 ?

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
O4 Mn1 O4 180.00(11) 5_565 1_655 ?
O4 Mn1 O5 90.53(8) 5_565 . ?
O4 Mn1 O5 89.47(8) 1_655 . ?
O4 Mn1 O5 89.47(8) 5_565 5_665 ?
O4 Mn1 O5 90.53(8) 1_655 5_665 ?
O5 Mn1 O5 180.0 . 5_665 ?
O4 Mn1 O2 87.41(7) 5_565 3_655 ?
O4 Mn1 O2 92.59(7) 1_655 3_655 ?
O5 Mn1 O2 93.12(8) . 3_655 ?
O5 Mn1 O2 86.88(8) 5_665 3_655 ?
O4 Mn1 O2 92.59(7) 5_565 7_565 ?
O4 Mn1 O2 87.41(7) 1_655 7_565 ?
O5 Mn1 O2 86.88(8) . 7_565 ?
O5 Mn1 O2 93.12(8) 5_665 7_565 ?
O2 Mn1 O2 180.00(6) 3_655 7_565 ?
O4 Mn1 Cs1 132.83(5) 5_565 7_665 ?
O4 Mn1 Cs1 47.17(5) 1_655 7_665 ?
O5 Mn1 Cs1 104.45(6) . 7_665 ?
O5 Mn1 Cs1 75.55(6) 5_665 7_665 ?
O2 Mn1 Cs1 134.63(5) 3_655 7_665 ?
O2 Mn1 Cs1 45.37(5) 7_565 7_665 ?
O4 Mn1 Cs1 47.17(5) 5_565 3 ?
O4 Mn1 Cs1 132.83(5) 1_655 3 ?
O5 Mn1 Cs1 75.55(6) . 3 ?
O5 Mn1 Cs1 104.45(6) 5_665 3 ?
O2 Mn1 Cs1 45.37(5) 3_655 3 ?
O2 Mn1 Cs1 134.63(5) 7_565 3 ?
Cs1 Mn1 Cs1 180.0 7_665 3 ?
O4 V1 O2 110.45(10) . . ?
O4 V1 O1 109.45(9) . . ?
O2 V1 O1 110.19(9) . . ?
O4 V1 O3 108.44(11) . . ?
O2 V1 O3 110.03(11) . . ?
O1 V1 O3 108.22(11) . . ?
O4 V1 Cs1 55.35(7) . 7_565 ?
O2 V1 Cs1 137.73(7) . 7_565 ?
O1 V1 Cs1 112.07(6) . 7_565 ?
O3 V1 Cs1 54.72(9) . 7_565 ?
O4 V1 Cs1 135.71(7) . . ?
O2 V1 Cs1 113.21(7) . . ?
O1 V1 Cs1 47.55(6) . . ?
O3 V1 Cs1 62.64(9) . . ?
Cs1 V1 Cs1 94.65(2) 7_565 . ?
O4 V1 Cs1 104.68(7) . 1_455 ?
O2 V1 Cs1 41.16(7) . 1_455 ?
O1 V1 Cs1 142.55(6) . 1_455 ?
O3 V1 Cs1 74.07(8) . 1_455 ?
Cs1 V1 Cs1 99.687(18) 7_565 1_455 ?
Cs1 V1 Cs1 112.72(3) . 1_455 ?
O5 V2 O5 108.63(14) . 3 ?
O5 V2 O1 108.26(9) . 3 ?
O5 V2 O1 110.04(9) 3 3 ?
O5 V2 O1 110.04(9) . . ?
O5 V2 O1 108.26(9) 3 . ?
O1 V2 O1 111.57(12) 3 . ?
O5 V2 Cs1 83.66(8) . . ?
O5 V2 Cs1 84.82(7) 3 . ?
O1 V2 Cs1 155.63(6) 3 . ?
O1 V2 Cs1 44.16(6) . . ?
O5 V2 Cs1 84.82(7) . 3 ?
O5 V2 Cs1 83.66(7) 3 3 ?
O1 V2 Cs1 44.16(6) 3 3 ?
O1 V2 Cs1 155.63(6) . 3 ?
Cs1 V2 Cs1 160.18(2) . 3 ?
V1 O1 V2 132.05(11) . . ?
V1 O1 Cs1 107.45(8) . . ?
V2 O1 Cs1 111.90(8) . . ?
V1 O2 Mn1 134.37(10) . 3_455 ?
V1 O2 Cs1 118.83(9) . 1_455 ?
Mn1 O2 Cs1 105.65(7) 3_455 1_455 ?
V1 O3 V1 159.82(17) . 6_556 ?
V1 O3 Cs1 98.39(9) . 7_565 ?
V1 O3 Cs1 98.39(9) 6_556 7_565 ?
V1 O3 Cs1 90.97(9) . . ?
V1 O3 Cs1 90.97(9) 6_556 . ?
Cs1 O3 Cs1 118.04(8) 7_565 . ?
V1 O4 Mn1 150.84(12) . 1_455 ?
V1 O4 Cs1 100.07(9) . 7_565 ?
Mn1 O4 Cs1 104.15(7) 1_455 7_565 ?
V2 O5 Mn1 143.94(12) . . ?
O1 Cs1 O1 101.40(7) . 6_556 ?
O1 Cs1 O1W 72.28(6) . . ?
O1 Cs1 O1W 72.28(6) 6_556 . ?
O1 Cs1 O2 153.05(5) . 6_656 ?
O1 Cs1 O2 84.10(6) 6_556 6_656 ?
O1W Cs1 O2 84.67(7) . 6_656 ?
O1 Cs1 O2 84.10(6) . 1_655 ?
O1 Cs1 O2 153.05(5) 6_556 1_655 ?
O1W Cs1 O2 84.67(7) . 1_655 ?
O2 Cs1 O2 79.94(7) 6_656 1_655 ?
O1 Cs1 O3 108.05(4) . 7 ?
O1 Cs1 O3 108.04(4) 6_556 7 ?
O1W Cs1 O3 179.44(10) . 7 ?
O2 Cs1 O3 94.90(5) 6_656 7 ?
O2 Cs1 O3 94.90(5) 1_655 7 ?
O1 Cs1 O4 73.67(5) . 7 ?
O1 Cs1 O4 152.01(5) 6_556 7 ?
O1W Cs1 O4 128.95(4) . 7 ?
O2 Cs1 O4 113.04(5) 6_656 7 ?
O2 Cs1 O4 54.90(5) 1_655 7 ?
O3 Cs1 O4 50.91(4) 7 7 ?
O1 Cs1 O4 152.01(5) . 4_545 ?
O1 Cs1 O4 73.67(5) 6_556 4_545 ?
O1W Cs1 O4 128.95(4) . 4_545 ?
O2 Cs1 O4 54.90(5) 6_656 4_545 ?
O2 Cs1 O4 113.04(5) 1_655 4_545 ?
O3 Cs1 O4 50.91(4) 7 4_545 ?
O4 Cs1 O4 97.56(7) 7 4_545 ?
O1 Cs1 O1W 70.75(5) . 7 ?
O1 Cs1 O1W 70.75(5) 6_556 7 ?
O1W Cs1 O1W 119.91(8) . 7 ?
O2 Cs1 O1W 134.89(4) 6_656 7 ?
O2 Cs1 O1W 134.89(4) 1_655 7 ?
O3 Cs1 O1W 60.65(8) 7 7 ?
O4 Cs1 O1W 81.81(5) 7 7 ?
O4 Cs1 O1W 81.81(5) 4_545 7 ?
O1 Cs1 O3 50.70(4) . . ?
O1 Cs1 O3 50.70(4) 6_556 . ?
O1W Cs1 O3 60.95(10) . . ?
O2 Cs1 O3 128.31(5) 6_656 . ?
O2 Cs1 O3 128.31(5) 1_655 . ?
O3 Cs1 O3 119.62(5) 7 . ?
O4 Cs1 O3 118.55(4) 7 . ?
O4 Cs1 O3 118.55(4) 4_545 . ?
O1W Cs1 O3 58.96(8) 7 . ?
O1 Cs1 V1 87.28(4) . 7 ?
O1 Cs1 V1 130.46(3) 6_556 7 ?
O1W Cs1 V1 153.059(18) . 7 ?
O2 Cs1 V1 109.36(4) 6_656 7 ?
O2 Cs1 V1 75.72(4) 1_655 7 ?
O3 Cs1 V1 26.881(15) 7 7 ?
O4 Cs1 V1 24.58(3) 7 7 ?
O4 Cs1 V1 76.56(4) 4_545 7 ?
O1W Cs1 V1 66.51(5) 7 7 ?
O3 Cs1 V1 118.64(4) . 7 ?
O1 Cs1 V1 130.46(3) . 4_545 ?
O1 Cs1 V1 87.28(4) 6_556 4_545 ?
O1W Cs1 V1 153.059(18) . 4_545 ?
O2 Cs1 V1 75.72(4) 6_656 4_545 ?
O2 Cs1 V1 109.36(4) 1_655 4_545 ?
O3 Cs1 V1 26.881(15) 7 4_545 ?
O4 Cs1 V1 76.56(4) 7 4_545 ?
O4 Cs1 V1 24.58(3) 4_545 4_545 ?
O1W Cs1 V1 66.51(5) 7 4_545 ?
O3 Cs1 V1 118.64(4) . 4_545 ?
V1 Cs1 V1 53.48(3) 7 4_545 ?
Cs1 O1W Cs1 120.36(13) . 7_565 ?
Cs1 O1W H1 106(3) . . ?
Cs1 O1W H1 103(3) 7_565 . ?
Cs1 O1W H1 106(3) . 6_556 ?
Cs1 O1W H1 103(3) 7_565 6_556 ?
H1 O1W H1 118(7) . 6_556 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 V1 O1 V2 -9.22(17) . . . . ?
O2 V1 O1 V2 112.43(14) . . . . ?
O3 V1 O1 V2 -127.22(15) . . . . ?
Cs1 V1 O1 V2 -68.73(14) 7_565 . . . ?
Cs1 V1 O1 V2 -144.11(17) . . . . ?
Cs1 V1 O1 V2 145.38(8) 1_455 . . . ?
O4 V1 O1 Cs1 134.89(8) . . . . ?
O2 V1 O1 Cs1 -103.46(9) . . . . ?
O3 V1 O1 Cs1 16.89(12) . . . . ?
Cs1 V1 O1 Cs1 75.39(7) 7_565 . . . ?
Cs1 V1 O1 Cs1 -70.51(11) 1_455 . . . ?
O5 V2 O1 V1 85.92(15) . . . . ?
O5 V2 O1 V1 -155.50(13) 3 . . . ?
O1 V2 O1 V1 -34.27(10) 3 . . . ?
Cs1 V2 O1 V1 142.94(18) . . . . ?
Cs1 V2 O1 V1 -39.0(2) 3 . . . ?
O5 V2 O1 Cs1 -57.02(11) . . . . ?
O5 V2 O1 Cs1 61.56(10) 3 . . . ?
O1 V2 O1 Cs1 -177.21(10) 3 . . . ?
Cs1 V2 O1 Cs1 178.08(7) 3 . . . ?
O4 V1 O2 Mn1 76.68(17) . . . 3_455 ?
O1 V1 O2 Mn1 -44.37(17) . . . 3_455 ?
O3 V1 O2 Mn1 -163.63(15) . . . 3_455 ?
Cs1 V1 O2 Mn1 137.22(10) 7_565 . . 3_455 ?
Cs1 V1 O2 Mn1 -95.70(14) . . . 3_455 ?
Cs1 V1 O2 Mn1 165.8(2) 1_455 . . 3_455 ?
O4 V1 O2 Cs1 -89.11(11) . . . 1_455 ?
O1 V1 O2 Cs1 149.84(9) . . . 1_455 ?
O3 V1 O2 Cs1 30.58(14) . . . 1_455 ?
Cs1 V1 O2 Cs1 -28.57(15) 7_565 . . 1_455 ?
Cs1 V1 O2 Cs1 98.50(8) . . . 1_455 ?
O4 V1 O3 V1 131.9(5) . . . 6_556 ?
O2 V1 O3 V1 11.0(5) . . . 6_556 ?
O1 V1 O3 V1 -109.4(5) . . . 6_556 ?
Cs1 V1 O3 V1 146.0(5) 7_565 . . 6_556 ?
Cs1 V1 O3 V1 -95.4(5) . . . 6_556 ?
Cs1 V1 O3 V1 31.4(5) 1_455 . . 6_556 ?
O4 V1 O3 Cs1 -14.07(11) . . . 7_565 ?
O2 V1 O3 Cs1 -134.98(9) . . . 7_565 ?
O1 V1 O3 Cs1 104.57(9) . . . 7_565 ?
Cs1 V1 O3 Cs1 118.54(9) . . . 7_565 ?
Cs1 V1 O3 Cs1 -114.60(7) 1_455 . . 7_565 ?
O4 V1 O3 Cs1 -132.61(8) . . . . ?
O2 V1 O3 Cs1 106.48(9) . . . . ?
O1 V1 O3 Cs1 -13.97(10) . . . . ?
Cs1 V1 O3 Cs1 -118.54(9) 7_565 . . . ?
Cs1 V1 O3 Cs1 126.86(7) 1_455 . . . ?
O2 V1 O4 Mn1 -11.3(3) . . . 1_455 ?
O1 V1 O4 Mn1 110.2(2) . . . 1_455 ?
O3 V1 O4 Mn1 -131.9(2) . . . 1_455 ?
Cs1 V1 O4 Mn1 -145.9(3) 7_565 . . 1_455 ?
Cs1 V1 O4 Mn1 158.68(16) . . . 1_455 ?
Cs1 V1 O4 Mn1 -54.1(2) 1_455 . . 1_455 ?
O2 V1 O4 Cs1 134.61(8) . . . 7_565 ?
O1 V1 O4 Cs1 -103.90(8) . . . 7_565 ?
O3 V1 O4 Cs1 13.96(11) . . . 7_565 ?
Cs1 V1 O4 Cs1 -55.44(10) . . . 7_565 ?
Cs1 V1 O4 Cs1 91.74(5) 1_455 . . 7_565 ?
O5 V2 O5 Mn1 50.75(16) 3 . . . ?
O1 V2 O5 Mn1 -68.7(2) 3 . . . ?
O1 V2 O5 Mn1 169.10(17) . . . . ?
Cs1 V2 O5 Mn1 133.08(19) . . . . ?
Cs1 V2 O5 Mn1 -30.76(18) 3 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1 O2 0.815(10) 2.51(2) 3.231(3) 148(4) 4 yes
O1W H1 O5 0.815(10) 2.61(3) 3.268(2) 139(4) 6_556 yes

_refine_diff_density_max         0.967
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.124



####################################################################### 
# 
# 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_x_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2096094'
loop_
_audit_author_name
_audit_author_address
'yanmin zou'
;Fuzhou University
China
;
_audit_update_record             
;
2021-07-13 deposited with the CCDC.	2021-08-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cs4.34 H5.93 Mn1.83 O26.97 V8'
_chemical_formula_weight         1522.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           128
_space_group_name_H-M_alt        'P 4/m n c'
_space_group_name_Hall           '-P 4 2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'

_cell_length_a                   13.5690(3)
_cell_length_b                   13.5690(3)
_cell_length_c                   8.5361(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1571.65(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4062
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      25.29

_exptl_crystal_description       block
_exptl_crystal_colour            orange-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.217
_exptl_crystal_F_000             1380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    8.015
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6750
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.123
_diffrn_reflns_theta_max         25.342
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             775
_reflns_number_gt                754
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+4.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         775
_refine_ls_number_parameters     74
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0192
_refine_ls_wR_factor_ref         0.0406
_refine_ls_wR_factor_gt          0.0400
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Mn3 Mn 0.500000 0.000000 0.250000 0.0143(4) Uani 0.5 4 d S T P A .
V1 V 0.42105(4) 0.24571(4) 0.19585(6) 0.01994(15) Uani 1 1 d . . . . .
O1 O 0.4133(3) 0.2934(2) 0.000000 0.0288(8) Uani 1 2 d S T P A .
O2 O 0.50681(18) 0.16073(16) 0.2118(3) 0.0317(6) Uani 1 1 d . . . . .
O3 O 0.4482(2) 0.33660(17) 0.3138(3) 0.0351(6) Uani 1 1 d . . . . .
O4 O 0.30315(18) 0.19685(18) 0.250000 0.0361(8) Uani 1 2 d S T P A .
O5 O 0.500000 0.000000 0.000000 0.0257(10) Uani 1 4 d DS T P A .
H5 H 0.498(5) 0.0512(4) -0.051(2) 0.039 Uiso 0.5 1 d D U P . .
Cs1 Cs 0.62966(7) 0.23471(6) 0.500000 0.0281(2) Uani 0.8128 2 d S T P A 1
Cs2 Cs 0.500000 0.500000 0.000000 0.0398(2) Uani 0.918 8 d S T P A 1
Cs3 Cs 0.500000 0.500000 0.500000 0.0224(10) Uani 0.0356 8 d S T P A 1
Mn1 Mn 0.5665(2) 0.3765(2) 0.500000 0.0145(7) Uani 0.1872 2 d S T P A 2
O1W O 0.500000 0.500000 0.500000 0.0224(10) Uani 0.9644 8 d S T P A 2
H1 H 0.453026 0.498423 0.434200 0.034 Uiso 0.2411 1 d R U P A 2
Cs1B Cs 0.6155(17) 0.2673(11) 0.500000 0.019(4) Uani 0.0341 2 d S T P A 3
Mn2 Mn 0.500000 0.500000 0.290(3) 0.012(4) Uani 0.04 4 d S T P A 3


_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
Mn3 O5 2.13402(10) 7_545 ?
Mn3 O5 2.13402(10) . ?
Mn3 O2 2.207(2) . ?
Mn3 O2 2.207(2) 2_655 ?
Mn3 O2 2.207(2) 7_545 ?
Mn3 O2 2.207(2) 8 ?
Mn3 Cs1 4.2181(8) 15_665 ?
Mn3 Cs1 4.2181(8) 7_545 ?
Mn3 Cs1 4.2181(8) 9_656 ?
Mn3 Cs1 4.2181(8) . ?
Mn3 Cs1B 4.491(17) . ?
Mn3 Cs1B 4.491(17) 15_665 ?
V1 O3 1.634(2) . ?
V1 O2 1.644(2) . ?
V1 O4 1.7923(14) . ?
V1 O1 1.7957(13) . ?
V1 Cs1B 3.713(17) . ?
V1 Cs1B 3.826(16) 11_566 ?
V1 Cs1 3.8439(9) . ?
V1 Cs2 3.9810(5) . ?
V1 Cs1 3.9991(9) 11_566 ?
V1 Cs1 4.3009(10) 13_565 ?
V1 Cs3 4.4490(5) . ?
O1 Cs2 3.041(3) . ?
O2 Cs1 3.137(2) . ?
O2 Cs1B 3.212(15) . ?
O2 Cs1 3.607(3) 7_545 ?
O3 Mn1 2.281(3) 11_566 ?
O3 Mn1 2.323(3) . ?
O3 Mn2 2.335(3) . ?
O3 Cs3 2.817(2) . ?
O3 Cs1B 2.926(16) . ?
O3 Cs1B 2.995(15) 11_566 ?
O3 Cs1 3.241(3) . ?
O3 Cs1 3.336(3) 11_566 ?
O3 Cs2 3.548(3) . ?
O4 Cs1 3.310(3) 13_565 ?
O4 Cs1 3.310(3) 11_566 ?
O4 Cs1B 3.358(18) 13_565 ?
O4 Cs1B 3.358(18) 11_566 ?
O5 Cs1 3.6384(9) 15_665 ?
O5 Cs1 3.6384(9) 7_545 ?
Mn1 O1W 1.904(3) . ?
Mn1 Mn1 2.692(5) 11_566 ?
Mn1 Mn1 2.692(5) 3_655 ?

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
O5 Mn3 O5 180.0 7_545 . ?
O5 Mn3 O2 98.51(6) 7_545 . ?
O5 Mn3 O2 81.49(6) . . ?
O5 Mn3 O2 98.51(6) 7_545 2_655 ?
O5 Mn3 O2 81.49(6) . 2_655 ?
O2 Mn3 O2 162.99(12) . 2_655 ?
O5 Mn3 O2 81.49(6) 7_545 7_545 ?
O5 Mn3 O2 98.51(6) . 7_545 ?
O2 Mn3 O2 86.51(12) . 7_545 ?
O2 Mn3 O2 96.01(13) 2_655 7_545 ?
O5 Mn3 O2 81.49(6) 7_545 8 ?
O5 Mn3 O2 98.51(6) . 8 ?
O2 Mn3 O2 96.01(13) . 8 ?
O2 Mn3 O2 86.51(12) 2_655 8 ?
O2 Mn3 O2 162.99(12) 7_545 8 ?
O5 Mn3 Cs1 120.393(6) 7_545 15_665 ?
O5 Mn3 Cs1 59.607(6) . 15_665 ?
O2 Mn3 Cs1 111.65(6) . 15_665 ?
O2 Mn3 Cs1 58.76(7) 2_655 15_665 ?
O2 Mn3 Cs1 146.97(7) 7_545 15_665 ?
O2 Mn3 Cs1 46.47(6) 8 15_665 ?
O5 Mn3 Cs1 120.393(6) 7_545 7_545 ?
O5 Mn3 Cs1 59.607(6) . 7_545 ?
O2 Mn3 Cs1 58.76(7) . 7_545 ?
O2 Mn3 Cs1 111.65(6) 2_655 7_545 ?
O2 Mn3 Cs1 46.47(6) 7_545 7_545 ?
O2 Mn3 Cs1 146.97(7) 8 7_545 ?
Cs1 Mn3 Cs1 119.215(12) 15_665 7_545 ?
O5 Mn3 Cs1 59.607(6) 7_545 9_656 ?
O5 Mn3 Cs1 120.393(6) . 9_656 ?
O2 Mn3 Cs1 146.97(7) . 9_656 ?
O2 Mn3 Cs1 46.47(6) 2_655 9_656 ?
O2 Mn3 Cs1 111.65(6) 7_545 9_656 ?
O2 Mn3 Cs1 58.76(7) 8 9_656 ?
Cs1 Mn3 Cs1 68.044(17) 15_665 9_656 ?
Cs1 Mn3 Cs1 152.35(2) 7_545 9_656 ?
O5 Mn3 Cs1 59.608(6) 7_545 . ?
O5 Mn3 Cs1 120.392(6) . . ?
O2 Mn3 Cs1 46.47(6) . . ?
O2 Mn3 Cs1 146.97(7) 2_655 . ?
O2 Mn3 Cs1 58.76(7) 7_545 . ?
O2 Mn3 Cs1 111.65(6) 8 . ?
Cs1 Mn3 Cs1 152.35(2) 15_665 . ?
Cs1 Mn3 Cs1 68.044(17) 7_545 . ?
Cs1 Mn3 Cs1 119.215(12) 9_656 . ?
O5 Mn3 Cs1B 61.63(12) 7_545 . ?
O5 Mn3 Cs1B 118.37(12) . . ?
O2 Mn3 Cs1B 42.06(12) . . ?
O2 Mn3 Cs1B 152.01(17) 2_655 . ?
O2 Mn3 Cs1B 63.3(3) 7_545 . ?
O2 Mn3 Cs1B 108.0(3) 8 . ?
O5 Mn3 Cs1B 118.37(12) 7_545 15_665 ?
O5 Mn3 Cs1B 61.63(12) . 15_665 ?
O2 Mn3 Cs1B 108.0(3) . 15_665 ?
O2 Mn3 Cs1B 63.3(3) 2_655 15_665 ?
O2 Mn3 Cs1B 152.01(17) 7_545 15_665 ?
O2 Mn3 Cs1B 42.06(12) 8 15_665 ?
Cs1 Mn3 Cs1B 5.2(2) 15_665 15_665 ?
Cs1 Mn3 Cs1B 120.99(13) 7_545 15_665 ?
Cs1 Mn3 Cs1B 68.9(2) 9_656 15_665 ?
Cs1 Mn3 Cs1B 147.2(2) . 15_665 ?
O3 V1 O2 108.60(12) . . ?
O3 V1 O4 108.75(11) . . ?
O2 V1 O4 110.56(14) . . ?
O3 V1 O1 108.36(14) . . ?
O2 V1 O1 111.79(14) . . ?
O4 V1 O1 108.72(13) . . ?
O3 V1 Cs1B 49.4(2) . . ?
O2 V1 Cs1B 59.6(2) . . ?
O4 V1 Cs1B 118.9(3) . . ?
O1 V1 Cs1B 131.6(3) . . ?
O3 V1 Cs1B 48.2(2) . 11_566 ?
O2 V1 Cs1B 132.5(2) . 11_566 ?
O4 V1 Cs1B 61.3(2) . 11_566 ?
O1 V1 Cs1B 115.0(3) . 11_566 ?
O3 V1 Cs1 56.44(9) . . ?
O2 V1 Cs1 52.82(8) . . ?
O4 V1 Cs1 117.95(5) . . ?
O1 V1 Cs1 133.32(12) . . ?
O3 V1 Cs2 62.87(9) . . ?
O2 V1 Cs2 116.88(9) . . ?
O4 V1 Cs2 132.00(10) . . ?
O1 V1 Cs2 46.58(10) . . ?
Cs1 V1 Cs2 96.841(17) . . ?
O3 V1 Cs1 54.78(10) . 11_566 ?
O2 V1 Cs1 133.68(9) . 11_566 ?
O4 V1 Cs1 54.88(8) . 11_566 ?
O1 V1 Cs1 114.51(11) . 11_566 ?
Cs1 V1 Cs1 92.494(17) . 11_566 ?
Cs2 V1 Cs1 94.374(16) . 11_566 ?
O3 V1 Cs1 113.58(9) . 13_565 ?
O2 V1 Cs1 136.57(8) . 13_565 ?
O4 V1 Cs1 45.78(7) . 13_565 ?
O1 V1 Cs1 64.01(11) . 13_565 ?
Cs1B V1 Cs1 156.9(2) . 13_565 ?
Cs1B V1 Cs1 74.46(16) 11_566 13_565 ?
Cs1 V1 Cs1 160.38(2) . 13_565 ?
Cs2 V1 Cs1 91.755(14) . 13_565 ?
Cs1 V1 Cs1 69.208(16) 11_566 13_565 ?
O3 V1 Cs3 2.39(9) . . ?
O2 V1 Cs3 108.98(8) . . ?
O4 V1 Cs3 110.57(6) . . ?
O1 V1 Cs3 106.14(10) . . ?
Cs1 V1 Cs3 57.224(13) . . ?
Cs2 V1 Cs3 60.532(7) . . ?
Cs1 V1 Cs3 56.320(12) 11_566 . ?
Cs1 V1 Cs3 113.597(15) 13_565 . ?
V1 O1 V1 137.18(19) 10 . ?
V1 O1 Cs2 108.02(11) 10 . ?
V1 O1 Cs2 108.02(11) . . ?
V1 O2 Mn3 132.50(14) . . ?
V1 O2 Cs1 102.50(10) . . ?
Mn3 O2 Cs1 102.85(8) . . ?
V1 O2 Cs1B 94.2(3) . . ?
Mn3 O2 Cs1B 110.5(2) . . ?
V1 O2 Cs1 130.36(12) . 7_545 ?
Mn3 O2 Cs1 89.69(7) . 7_545 ?
Cs1 O2 Cs1 88.56(6) . 7_545 ?
Cs1B O2 Cs1 92.5(3) . 7_545 ?
V1 O3 Mn1 140.21(18) . 11_566 ?
V1 O3 Mn1 138.85(16) . . ?
Mn1 O3 Mn1 71.56(15) 11_566 . ?
V1 O3 Mn2 136.9(5) . . ?
V1 O3 Cs3 176.23(15) . . ?
V1 O3 Cs1B 105.5(3) . . ?
Mn2 O3 Cs1B 96.8(5) . . ?
V1 O3 Cs1B 107.8(3) . 11_566 ?
Cs3 O3 Cs1B 74.6(3) . 11_566 ?
V1 O3 Cs1 98.71(10) . . ?
Cs3 O3 Cs1 82.49(6) . . ?
V1 O3 Cs1 101.63(12) . 11_566 ?
Cs3 O3 Cs1 80.79(6) . 11_566 ?
Cs1 O3 Cs1 118.99(8) . 11_566 ?
V1 O3 Cs2 92.93(10) . . ?
Cs3 O3 Cs2 83.38(6) . . ?
Cs1 O3 Cs2 119.10(8) . . ?
Cs1 O3 Cs2 116.50(7) 11_566 . ?
V1 O4 V1 136.6(2) 8 . ?
V1 O4 Cs1 98.83(6) 8 13_565 ?
V1 O4 Cs1 111.39(6) . 13_565 ?
V1 O4 Cs1 111.39(6) 8 11_566 ?
V1 O4 Cs1 98.83(6) . 11_566 ?
Cs1 O4 Cs1 90.95(9) 13_565 11_566 ?
V1 O4 Cs1B 90.7(2) 8 13_565 ?
V1 O4 Cs1B 117.3(2) . 13_565 ?
Cs1 O4 Cs1B 8.3(2) 13_565 13_565 ?
Cs1 O4 Cs1B 95.4(3) 11_566 13_565 ?
V1 O4 Cs1B 117.3(2) 8 11_566 ?
V1 O4 Cs1B 90.7(2) . 11_566 ?
Cs1 O4 Cs1B 95.4(3) 13_565 11_566 ?
Cs1 O4 Cs1B 8.3(2) 11_566 11_566 ?
Mn3 O5 Mn3 180.0 9_655 . ?
Mn3 O5 Cs1 90.0 9_655 15_665 ?
Mn3 O5 Cs1 90.0 . 15_665 ?
Mn3 O5 Cs1 90.0 9_655 7_545 ?
Mn3 O5 Cs1 90.0 . 7_545 ?
Cs1 O5 Cs1 180.000(11) 15_665 7_545 ?
O2 Cs1 O2 103.32(10) 10_556 . ?
O2 Cs1 O3 96.74(7) 10_556 . ?
O2 Cs1 O3 49.31(6) . . ?
O2 Cs1 O3 49.31(6) 10_556 10_556 ?
O2 Cs1 O3 96.74(7) . 10_556 ?
O3 Cs1 O3 58.74(9) . 10_556 ?
O2 Cs1 O4 87.82(6) 10_556 12_656 ?
O2 Cs1 O4 166.73(6) . 12_656 ?
O3 Cs1 O4 137.47(5) . 12_656 ?
O3 Cs1 O4 96.00(5) 10_556 12_656 ?
O2 Cs1 O4 166.73(6) 10_556 3_655 ?
O2 Cs1 O4 87.82(6) . 3_655 ?
O3 Cs1 O4 96.00(5) . 3_655 ?
O3 Cs1 O4 137.47(5) 10_556 3_655 ?
O4 Cs1 O4 80.28(7) 12_656 3_655 ?
O2 Cs1 O3 88.68(6) 10_556 12_656 ?
O2 Cs1 O3 136.43(6) . 12_656 ?
O3 Cs1 O3 88.14(8) . 12_656 ?
O3 Cs1 O3 60.01(8) 10_556 12_656 ?
O4 Cs1 O3 49.58(5) 12_656 12_656 ?
O4 Cs1 O3 88.05(6) 3_655 12_656 ?
O2 Cs1 O3 136.43(6) 10_556 3_655 ?
O2 Cs1 O3 88.68(6) . 3_655 ?
O3 Cs1 O3 60.01(8) . 3_655 ?
O3 Cs1 O3 88.14(8) 10_556 3_655 ?
O4 Cs1 O3 88.05(6) 12_656 3_655 ?
O4 Cs1 O3 49.58(5) 3_655 3_655 ?
O3 Cs1 O3 56.92(9) 12_656 3_655 ?
O2 Cs1 O2 100.42(6) 10_556 7_545 ?
O2 Cs1 O2 52.75(7) . 7_545 ?
O3 Cs1 O2 102.05(6) . 7_545 ?
O3 Cs1 O2 134.46(6) 10_556 7_545 ?
O4 Cs1 O2 118.72(5) 12_656 7_545 ?
O4 Cs1 O2 80.46(5) 3_655 7_545 ?
O3 Cs1 O2 165.32(6) 12_656 7_545 ?
O3 Cs1 O2 119.32(6) 3_655 7_545 ?
O2 Cs1 O2 52.75(7) 10_556 16_656 ?
O2 Cs1 O2 100.42(6) . 16_656 ?
O3 Cs1 O2 134.46(6) . 16_656 ?
O3 Cs1 O2 102.05(6) 10_556 16_656 ?
O4 Cs1 O2 80.46(5) 12_656 16_656 ?
O4 Cs1 O2 118.72(5) 3_655 16_656 ?
O3 Cs1 O2 119.32(6) 12_656 16_656 ?
O3 Cs1 O2 165.32(6) 3_655 16_656 ?
O2 Cs1 O2 60.16(7) 7_545 16_656 ?
O2 Cs1 O5 57.52(5) 10_556 7_545 ?
O2 Cs1 O5 57.52(5) . 7_545 ?
O3 Cs1 O5 90.34(5) . 7_545 ?
O3 Cs1 O5 90.34(5) 10_556 7_545 ?
O4 Cs1 O5 126.12(4) 12_656 7_545 ?
O4 Cs1 O5 126.12(4) 3_655 7_545 ?
O3 Cs1 O5 145.74(5) 12_656 7_545 ?
O3 Cs1 O5 145.74(5) 3_655 7_545 ?
O2 Cs1 O5 46.05(4) 7_545 7_545 ?
O2 Cs1 O5 46.05(4) 16_656 7_545 ?
O2 Cs1 V1 98.68(5) 10_556 . ?
O2 Cs1 V1 24.68(4) . . ?
O3 Cs1 V1 24.85(4) . . ?
O3 Cs1 V1 75.82(5) 10_556 . ?
O4 Cs1 V1 161.48(4) 12_656 . ?
O4 Cs1 V1 94.44(3) 3_655 . ?
O3 Cs1 V1 112.91(5) 12_656 . ?
O3 Cs1 V1 75.26(4) 3_655 . ?
O2 Cs1 V1 77.34(4) 7_545 . ?
O2 Cs1 V1 117.25(4) 16_656 . ?
O5 Cs1 V1 71.210(17) 7_545 . ?
O1 Cs2 O1 90.0 9_665 11_565 ?
O1 Cs2 O1 90.0 9_665 3_655 ?
O1 Cs2 O1 180.0 11_565 3_655 ?
O1 Cs2 O1 180.0 9_665 . ?
O1 Cs2 O1 89.999(1) 11_565 . ?
O1 Cs2 O1 90.0 3_655 . ?
O1 Cs2 O3 130.77(4) 9_665 10 ?
O1 Cs2 O3 93.39(6) 11_565 10 ?
O1 Cs2 O3 86.61(6) 3_655 10 ?
O1 Cs2 O3 49.23(4) . 10 ?
O1 Cs2 O3 49.23(4) 9_665 2_665 ?
O1 Cs2 O3 86.61(6) 11_565 2_665 ?
O1 Cs2 O3 93.39(6) 3_655 2_665 ?
O1 Cs2 O3 130.77(4) . 2_665 ?
O3 Cs2 O3 180.00(8) 10 2_665 ?
O1 Cs2 O3 93.39(6) 9_665 11_565 ?
O1 Cs2 O3 49.23(4) 11_565 11_565 ?
O1 Cs2 O3 130.77(4) 3_655 11_565 ?
O1 Cs2 O3 86.61(6) . 11_565 ?
O3 Cs2 O3 55.24(5) 10 11_565 ?
O3 Cs2 O3 124.76(5) 2_665 11_565 ?
O1 Cs2 O3 86.61(6) 9_665 3_655 ?
O1 Cs2 O3 130.77(4) 11_565 3_655 ?
O1 Cs2 O3 49.23(4) 3_655 3_655 ?
O1 Cs2 O3 93.39(6) . 3_655 ?
O3 Cs2 O3 124.76(5) 10 3_655 ?
O3 Cs2 O3 55.24(5) 2_665 3_655 ?
O3 Cs2 O3 180.00(8) 11_565 3_655 ?
O1 Cs2 O3 86.61(6) 9_665 12_655 ?
O1 Cs2 O3 130.77(4) 11_565 12_655 ?
O1 Cs2 O3 49.23(4) 3_655 12_655 ?
O1 Cs2 O3 93.39(6) . 12_655 ?
O3 Cs2 O3 55.24(5) 10 12_655 ?
O3 Cs2 O3 124.76(5) 2_665 12_655 ?
O3 Cs2 O3 81.94(7) 11_565 12_655 ?
O3 Cs2 O3 98.06(8) 3_655 12_655 ?
O1 Cs2 O3 93.39(6) 9_665 4_565 ?
O1 Cs2 O3 49.23(4) 11_565 4_565 ?
O1 Cs2 O3 130.77(4) 3_655 4_565 ?
O1 Cs2 O3 86.61(6) . 4_565 ?
O3 Cs2 O3 124.76(5) 10 4_565 ?
O3 Cs2 O3 55.24(5) 2_665 4_565 ?
O3 Cs2 O3 98.06(8) 11_565 4_565 ?
O3 Cs2 O3 81.94(8) 3_655 4_565 ?
O3 Cs2 O3 180.00(8) 12_655 4_565 ?
O1 Cs2 O3 49.23(4) 9_665 9_665 ?
O1 Cs2 O3 86.61(6) 11_565 9_665 ?
O1 Cs2 O3 93.39(6) 3_655 9_665 ?
O1 Cs2 O3 130.77(4) . 9_665 ?
O3 Cs2 O3 81.94(7) 10 9_665 ?
O3 Cs2 O3 98.06(8) 2_665 9_665 ?
O3 Cs2 O3 55.24(5) 11_565 9_665 ?
O3 Cs2 O3 124.76(5) 3_655 9_665 ?
O3 Cs2 O3 55.24(5) 12_655 9_665 ?
O3 Cs2 O3 124.76(5) 4_565 9_665 ?
O1 Cs2 O3 130.77(4) 9_665 . ?
O1 Cs2 O3 93.39(6) 11_565 . ?
O1 Cs2 O3 86.61(6) 3_655 . ?
O1 Cs2 O3 49.23(4) . . ?
O3 Cs2 O3 98.06(7) 10 . ?
O3 Cs2 O3 81.94(7) 2_665 . ?
O3 Cs2 O3 124.76(5) 11_565 . ?
O3 Cs2 O3 55.24(5) 3_655 . ?
O3 Cs2 O3 124.76(5) 12_655 . ?
O3 Cs2 O3 55.24(5) 4_565 . ?
O3 Cs2 O3 180.0 9_665 . ?
O3 Cs3 O3 71.44(5) 9_666 12_656 ?
O3 Cs3 O3 108.56(5) 9_666 4_565 ?
O3 Cs3 O3 180.0 12_656 4_565 ?
O3 Cs3 O3 111.31(10) 9_666 10_556 ?
O3 Cs3 O3 71.44(5) 12_656 10_556 ?
O3 Cs3 O3 108.56(5) 4_565 10_556 ?
O3 Cs3 O3 68.69(10) 9_666 2_665 ?
O3 Cs3 O3 108.56(5) 12_656 2_665 ?
O3 Cs3 O3 71.44(5) 4_565 2_665 ?
O3 Cs3 O3 180.00(6) 10_556 2_665 ?
O3 Cs3 O3 71.44(5) 9_666 11_566 ?
O3 Cs3 O3 111.31(10) 12_656 11_566 ?
O3 Cs3 O3 68.69(10) 4_565 11_566 ?
O3 Cs3 O3 71.44(5) 10_556 11_566 ?
O3 Cs3 O3 108.56(5) 2_665 11_566 ?
O3 Cs3 O3 108.56(5) 9_666 3_655 ?
O3 Cs3 O3 68.69(11) 12_656 3_655 ?
O3 Cs3 O3 111.31(10) 4_565 3_655 ?
O3 Cs3 O3 108.56(5) 10_556 3_655 ?
O3 Cs3 O3 71.44(5) 2_665 3_655 ?
O3 Cs3 O3 180.0 11_566 3_655 ?
O3 Cs3 O3 180.0 9_666 . ?
O3 Cs3 O3 108.56(5) 12_656 . ?
O3 Cs3 O3 71.44(5) 4_565 . ?
O3 Cs3 O3 68.69(10) 10_556 . ?
O3 Cs3 O3 111.31(10) 2_665 . ?
O3 Cs3 O3 108.56(5) 11_566 . ?
O3 Cs3 O3 71.44(5) 3_655 . ?
O3 Cs3 Cs1 126.69(5) 9_666 . ?
O3 Cs3 Cs1 55.26(6) 12_656 . ?
O3 Cs3 Cs1 124.74(6) 4_565 . ?
O3 Cs3 Cs1 53.31(5) 10_556 . ?
O3 Cs3 Cs1 126.69(5) 2_665 . ?
O3 Cs3 Cs1 124.74(6) 11_566 . ?
O3 Cs3 Cs1 55.26(6) 3_655 . ?
O3 Cs3 Cs1 53.31(5) . . ?
O3 Cs3 Cs1 124.74(6) 9_666 11_566 ?
O3 Cs3 Cs1 126.69(5) 12_656 11_566 ?
O3 Cs3 Cs1 53.31(5) 4_565 11_566 ?
O3 Cs3 Cs1 55.26(6) 10_556 11_566 ?
O3 Cs3 Cs1 124.74(6) 2_665 11_566 ?
O3 Cs3 Cs1 53.31(5) 11_566 11_566 ?
O3 Cs3 Cs1 126.69(5) 3_655 11_566 ?
O3 Cs3 Cs1 55.26(6) . 11_566 ?
Cs1 Cs3 Cs1 90.000(1) . 11_566 ?
O3 Cs3 Cs1 55.26(6) 9_666 3_655 ?
O3 Cs3 Cs1 53.31(5) 12_656 3_655 ?
O3 Cs3 Cs1 126.69(5) 4_565 3_655 ?
O3 Cs3 Cs1 124.74(6) 10_556 3_655 ?
O3 Cs3 Cs1 55.26(6) 2_665 3_655 ?
O3 Cs3 Cs1 126.69(5) 11_566 3_655 ?
O3 Cs3 Cs1 53.31(5) 3_655 3_655 ?
O3 Cs3 Cs1 124.74(6) . 3_655 ?
Cs1 Cs3 Cs1 90.000(1) . 3_655 ?
Cs1 Cs3 Cs1 180.00(2) 11_566 3_655 ?
O3 Cs3 Cs1 53.31(5) 9_666 9_666 ?
O3 Cs3 Cs1 124.74(6) 12_656 9_666 ?
O3 Cs3 Cs1 55.26(6) 4_565 9_666 ?
O3 Cs3 Cs1 126.69(5) 10_556 9_666 ?
O3 Cs3 Cs1 53.31(5) 2_665 9_666 ?
O3 Cs3 Cs1 55.26(6) 11_566 9_666 ?
O3 Cs3 Cs1 124.74(6) 3_655 9_666 ?
O3 Cs3 Cs1 126.69(5) . 9_666 ?
Cs1 Cs3 Cs1 180.0 . 9_666 ?
Cs1 Cs3 Cs1 90.0 11_566 9_666 ?
Cs1 Cs3 Cs1 90.0 3_655 9_666 ?
O1W Mn1 O3 84.13(13) . 12_656 ?
O1W Mn1 O3 84.13(13) . 3_655 ?
O3 Mn1 O3 88.36(17) 12_656 3_655 ?
O1W Mn1 O3 82.96(12) . 10_556 ?
O3 Mn1 O3 91.20(12) 12_656 10_556 ?
O3 Mn1 O3 167.05(19) 3_655 10_556 ?
O1W Mn1 O3 82.96(12) . . ?
O3 Mn1 O3 167.05(19) 12_656 . ?
O3 Mn1 O3 91.20(12) 3_655 . ?
O3 Mn1 O3 86.34(17) 10_556 . ?
O3 Mn1 Mn1 115.44(10) 12_656 11_566 ?
O3 Mn1 Mn1 115.44(10) 3_655 11_566 ?
O3 Mn1 Mn1 53.48(12) 10_556 11_566 ?
O3 Mn1 Mn1 53.48(12) . 11_566 ?
O1W Mn1 Mn1 45.0 . 3_655 ?
O3 Mn1 Mn1 54.95(12) 12_656 3_655 ?
O3 Mn1 Mn1 54.95(12) 3_655 3_655 ?
O3 Mn1 Mn1 114.94(10) 10_556 3_655 ?
O3 Mn1 Mn1 114.94(10) . 3_655 ?
Mn1 Mn1 Mn1 90.001(1) 11_566 3_655 ?
Mn1 O1W Mn1 90.0 . 3_655 ?
Mn1 O1W Mn1 180.00(17) 11_566 3_655 ?
Mn1 O1W Mn1 180.0 . 9_666 ?
Mn1 O1W Mn1 90.0 11_566 9_666 ?
Mn1 O1W Mn1 90.0 3_655 9_666 ?
O3 Cs1B O3 65.8(4) . 10_556 ?
O3 Cs1B O3 101.2(4) . 12_656 ?
O3 Cs1B O3 67.5(2) 10_556 12_656 ?
O3 Cs1B O3 67.5(2) . 3_655 ?
O3 Cs1B O3 101.2(4) 10_556 3_655 ?
O3 Cs1B O3 64.1(4) 12_656 3_655 ?
O3 Cs1B O2 101.8(7) . 10_556 ?
O3 Cs1B O2 51.1(3) 10_556 10_556 ?
O3 Cs1B O2 93.56(13) 12_656 10_556 ?
O3 Cs1B O2 151.0(4) 3_655 10_556 ?
O3 Cs1B O2 51.1(3) . . ?
O3 Cs1B O2 101.8(7) 10_556 . ?
O3 Cs1B O2 151.0(4) 12_656 . ?
O3 Cs1B O2 93.56(13) 3_655 . ?
O2 Cs1B O2 100.0(6) 10_556 . ?
O3 Cs1B O4 152.5(5) . 12_656 ?
O3 Cs1B O4 101.34(17) 10_556 12_656 ?
O3 Cs1B O4 51.6(3) 12_656 12_656 ?
O3 Cs1B O4 93.1(6) 3_655 12_656 ?
O2 Cs1B O4 85.79(13) 10_556 12_656 ?
O2 Cs1B O4 154.2(5) . 12_656 ?
O3 Cs1B O4 101.34(17) . 3_655 ?
O3 Cs1B O4 152.5(5) 10_556 3_655 ?
O3 Cs1B O4 93.1(6) 12_656 3_655 ?
O3 Cs1B O4 51.6(3) 3_655 3_655 ?
O2 Cs1B O4 154.2(5) 10_556 3_655 ?
O2 Cs1B O4 85.79(13) . 3_655 ?
O4 Cs1B O4 78.9(5) 12_656 3_655 ?
O3 Cs1B V1 25.09(15) . . ?
O3 Cs1B V1 81.6(5) 10_556 . ?
O3 Cs1B V1 126.2(4) 12_656 . ?
O3 Cs1B V1 81.3(2) 3_655 . ?
O2 Cs1B V1 100.0(6) 10_556 . ?
O2 Cs1B V1 26.20(14) . . ?
O4 Cs1B V1 174.1(5) 12_656 . ?
O4 Cs1B V1 96.08(3) 3_655 . ?
O3 Cs1B V1 81.6(5) . 10_556 ?
O3 Cs1B V1 25.10(15) 10_556 10_556 ?
O3 Cs1B V1 81.3(2) 12_656 10_556 ?
O3 Cs1B V1 126.2(4) 3_655 10_556 ?
O2 Cs1B V1 26.20(14) 10_556 10_556 ?
O2 Cs1B V1 100.0(6) . 10_556 ?
O4 Cs1B V1 96.08(3) 12_656 10_556 ?
O4 Cs1B V1 174.1(5) 3_655 10_556 ?
V1 Cs1B V1 88.7(5) . 10_556 ?
O3 Cs1B V1 125.1(4) . 12_656 ?
O3 Cs1B V1 80.69(19) 10_556 12_656 ?
O3 Cs1B V1 23.99(14) 12_656 12_656 ?
O3 Cs1B V1 78.8(4) 3_655 12_656 ?
O2 Cs1B V1 87.23(9) 10_556 12_656 ?
O2 Cs1B V1 172.4(5) . 12_656 ?
O4 Cs1B V1 27.93(13) 12_656 12_656 ?
O4 Cs1B V1 88.8(5) 3_655 12_656 ?
V1 Cs1B V1 150.1(4) . 12_656 ?
V1 Cs1B V1 85.32(9) 10_556 12_656 ?
O3 Cs1B V1 80.69(19) . 3_655 ?
O3 Cs1B V1 125.1(4) 10_556 3_655 ?
O3 Cs1B V1 78.8(4) 12_656 3_655 ?
O3 Cs1B V1 23.99(14) 3_655 3_655 ?
O2 Cs1B V1 172.4(5) 10_556 3_655 ?
O2 Cs1B V1 87.23(9) . 3_655 ?
O4 Cs1B V1 88.8(5) 12_656 3_655 ?
O4 Cs1B V1 27.93(13) 3_655 3_655 ?
V1 Cs1B V1 85.32(9) . 3_655 ?
V1 Cs1B V1 150.1(4) 10_556 3_655 ?
V1 Cs1B V1 85.5(5) 12_656 3_655 ?
O3 Mn2 O3 89.56(9) 2_665 3_655 ?
O3 Mn2 O3 89.56(9) 2_665 4_565 ?
O3 Mn2 O3 169.9(11) 3_655 4_565 ?
O3 Mn2 O3 169.9(11) 2_665 . ?
O3 Mn2 O3 89.56(9) 3_655 . ?
O3 Mn2 O3 89.56(9) 4_565 . ?
O3 Mn2 Cs1B 49.0(4) 2_665 3_655 ?
O3 Mn2 Cs1B 47.3(4) 3_655 3_655 ?
O3 Mn2 Cs1B 126.8(6) 4_565 3_655 ?
O3 Mn2 Cs1B 125.2(6) . 3_655 ?
O3 Mn2 Cs1B 47.3(4) 2_665 9_666 ?
O3 Mn2 Cs1B 125.2(6) 3_655 9_666 ?
O3 Mn2 Cs1B 49.0(4) 4_565 9_666 ?
O3 Mn2 Cs1B 126.8(6) . 9_666 ?
Cs1B Mn2 Cs1B 78.1(2) 3_655 9_666 ?
O3 Mn2 Cs1B 125.2(6) 2_665 11_566 ?
O3 Mn2 Cs1B 126.8(6) 3_655 11_566 ?
O3 Mn2 Cs1B 47.3(4) 4_565 11_566 ?
O3 Mn2 Cs1B 49.0(4) . 11_566 ?
O3 Mn2 Cs1B 126.8(6) 2_665 . ?
O3 Mn2 Cs1B 49.0(4) 3_655 . ?
O3 Mn2 Cs1B 125.2(6) 4_565 . ?
O3 Mn2 Cs1B 47.3(4) . . ?
Cs1B Mn2 Cs1B 78.1(2) 3_655 . ?
Cs1B Mn2 Cs1B 126.0(6) 9_666 . ?
Cs1B Mn2 Cs1B 78.1(2) 11_566 . ?

_refine_diff_density_max         0.441
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.081



