# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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data_Cs3VO(O2)2CO3
_database_code_depnum_ccdc_archive 'CCDC 1851047'

_audit_update_record             
;
2018-06-22 deposited with the CCDC.
2018-09-24 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C Cs3 O8 V'
_chemical_formula_weight         589.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   Cm

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

_cell_length_a                   9.447(3)
_cell_length_b                   10.129(3)
_cell_length_c                   6.1571(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 123.42(3)
_cell_angle_gamma                90.00
_cell_volume                     491.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    516
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      28.4

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             516
_exptl_absorpt_coefficient_mu    11.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.248
_exptl_absorpt_correction_T_max  0.55
_exptl_absorpt_process_details   sadabs

_exptl_special_details           ?

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  bruker-CCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1801
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.27
_diffrn_reflns_theta_max         28.43
_reflns_number_total             952
_reflns_number_gt                945
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0611P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.052(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(7)
_refine_ls_number_reflns         952
_refine_ls_number_parameters     71
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_restrained_S_all      1.256
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.68523(10) 0.21964(7) 0.15364(14) 0.0264(3) Uani 1 1 d . . .
Cs2 Cs 1.14643(9) 0.0000 0.59743(12) 0.0267(3) Uani 1 2 d S . .
V1 V 0.5560(3) 0.0000 0.5225(4) 0.0186(6) Uani 1 2 d S . .
O1 O 0.4516(15) 0.0000 0.207(2) 0.027(3) Uani 1 2 d S . .
O2 O 0.9481(9) 0.3756(9) 0.6053(16) 0.0253(18) Uani 1 1 d . . .
O3 O 0.7936(15) 0.0000 0.590(2) 0.029(3) Uani 1 2 d S . .
O4 O 1.0407(15) 0.0000 0.980(3) 0.025(2) Uani 1 2 d S . .
O5 O 0.7903(13) 0.0000 0.946(2) 0.025(3) Uani 1 2 d S . .
O6 O 1.0779(10) 0.3065(10) 0.5768(18) 0.0273(18) Uani 1 1 d . . .
C1 C 0.8812(19) 0.0000 0.852(3) 0.023(3) Uani 1 2 d S . .


_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 O2 2.965(8) . ?
Cs1 O5 2.995(7) 1_554 ?
Cs1 O2 3.003(8) 4_454 ?
Cs1 O4 3.076(5) 3_454 ?
Cs1 O6 3.121(9) 4_454 ?
Cs1 O3 3.192(9) . ?
Cs1 O6 3.267(9) . ?
Cs1 O1 3.275(10) . ?
Cs1 O6 3.286(9) 4_455 ?
Cs1 O1 3.687(8) 3 ?
Cs1 C1 3.727(10) 3_454 ?
Cs1 V1 3.827(2) . ?
Cs2 O4 3.023(13) . ?
Cs2 O2 3.092(8) 4 ?
Cs2 O2 3.092(8) 3_545 ?
Cs2 O6 3.159(10) 2 ?
Cs2 O6 3.159(10) . ?
Cs2 O1 3.237(11) 1_656 ?
Cs2 O3 3.309(11) . ?
Cs2 O4 3.357(13) 1_554 ?
Cs2 O5 3.541(11) 1_554 ?
Cs2 C1 3.612(16) . ?
Cs2 C1 3.833(15) 1_554 ?
Cs2 Cs1 4.0948(13) 3_545 ?
V1 O1 1.624(11) . ?
V1 O2 1.860(8) 3_445 ?
V1 O2 1.860(8) 4_455 ?
V1 O6 1.980(10) 4_455 ?
V1 O6 1.980(10) 3_445 ?
V1 O3 2.044(11) . ?
V1 O5 2.311(11) . ?
V1 Cs1 3.827(2) 2 ?
V1 Cs1 4.039(2) 1_556 ?
V1 Cs1 4.039(2) 2_556 ?
V1 Cs1 4.090(2) 3_445 ?
O1 Cs2 3.237(11) 1_454 ?
O1 Cs1 3.275(10) 2 ?
O1 Cs1 3.687(8) 3_445 ?
O1 Cs1 3.687(8) 4_455 ?
O2 O6 1.503(12) . ?
O2 V1 1.860(8) 3 ?
O2 Cs1 3.003(8) 4_556 ?
O2 Cs2 3.092(8) 3_455 ?
O3 C1 1.345(18) . ?
O3 Cs1 3.192(9) 2 ?
O4 C1 1.258(18) . ?
O4 Cs1 3.076(5) 4_556 ?
O4 Cs1 3.076(5) 3_546 ?
O4 Cs2 3.357(13) 1_556 ?
O5 C1 1.27(2) . ?
O5 Cs1 2.995(7) 1_556 ?
O5 Cs1 2.995(7) 2_556 ?
O5 Cs2 3.541(11) 1_556 ?
O6 V1 1.980(10) 3 ?
O6 Cs1 3.121(9) 4_556 ?
O6 Cs1 3.286(9) 4 ?
C1 Cs1 3.727(10) 4_556 ?
C1 Cs1 3.727(10) 3_546 ?
C1 Cs2 3.833(15) 1_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
O2 Cs1 O5 119.5(3) . 1_554 ?
O2 Cs1 O2 161.2(2) . 4_454 ?
O5 Cs1 O2 59.9(3) 1_554 4_454 ?
O2 Cs1 O4 79.4(3) . 3_454 ?
O5 Cs1 O4 136.5(3) 1_554 3_454 ?
O2 Cs1 O4 89.6(3) 4_454 3_454 ?
O2 Cs1 O6 133.8(2) . 4_454 ?
O5 Cs1 O6 55.1(3) 1_554 4_454 ?
O2 Cs1 O6 28.3(2) 4_454 4_454 ?
O4 Cs1 O6 83.0(3) 3_454 4_454 ?
O2 Cs1 O3 82.4(3) . . ?
O5 Cs1 O3 79.3(2) 1_554 . ?
O2 Cs1 O3 114.7(2) 4_454 . ?
O4 Cs1 O3 144.2(3) 3_454 . ?
O6 Cs1 O3 130.6(2) 4_454 . ?
O2 Cs1 O6 27.4(2) . . ?
O5 Cs1 O6 92.4(3) 1_554 . ?
O2 Cs1 O6 143.1(2) 4_454 . ?
O4 Cs1 O6 96.9(3) 3_454 . ?
O6 Cs1 O6 116.4(3) 4_454 . ?
O3 Cs1 O6 79.6(3) . . ?
O2 Cs1 O1 122.0(3) . . ?
O5 Cs1 O1 86.5(2) 1_554 . ?
O2 Cs1 O1 76.6(3) 4_454 . ?
O4 Cs1 O1 117.9(3) 3_454 . ?
O6 Cs1 O1 104.0(3) 4_454 . ?
O3 Cs1 O1 50.5(3) . . ?
O6 Cs1 O1 129.4(3) . . ?
O2 Cs1 O6 76.4(2) . 4_455 ?
O5 Cs1 O6 126.8(2) 1_554 4_455 ?
O2 Cs1 O6 120.0(2) 4_454 4_455 ?
O4 Cs1 O6 94.5(3) 3_454 4_455 ?
O6 Cs1 O6 147.8(3) 4_454 4_455 ?
O3 Cs1 O6 51.1(3) . 4_455 ?
O6 Cs1 O6 95.7(3) . 4_455 ?
O1 Cs1 O6 49.2(3) . 4_455 ?
O2 Cs1 O1 47.8(2) . 3 ?
O5 Cs1 O1 103.9(2) 1_554 3 ?
O2 Cs1 O1 113.4(2) 4_454 3 ?
O4 Cs1 O1 58.0(3) 3_454 3 ?
O6 Cs1 O1 86.8(3) 4_454 3 ?
O3 Cs1 O1 125.1(2) . 3 ?
O6 Cs1 O1 45.8(2) . 3 ?
O1 Cs1 O1 168.2(4) . 3 ?
O6 Cs1 O1 119.0(3) 4_455 3 ?
O2 Cs1 C1 94.5(3) . 3_454 ?
O5 Cs1 C1 134.3(3) 1_554 3_454 ?
O2 Cs1 C1 77.9(3) 4_454 3_454 ?
O4 Cs1 C1 18.3(3) 3_454 3_454 ?
O6 Cs1 C1 79.6(3) 4_454 3_454 ?
O3 Cs1 C1 138.8(3) . 3_454 ?
O6 Cs1 C1 114.7(3) . 3_454 ?
O1 Cs1 C1 101.0(3) . 3_454 ?
O6 Cs1 C1 88.1(3) 4_455 3_454 ?
O1 Cs1 C1 76.0(2) 3 3_454 ?
O2 Cs1 V1 97.43(16) . . ?
O5 Cs1 V1 96.35(16) 1_554 . ?
O2 Cs1 V1 101.31(17) 4_454 . ?
O4 Cs1 V1 121.2(2) 3_454 . ?
O6 Cs1 V1 128.01(18) 4_454 . ?
O3 Cs1 V1 32.3(2) . . ?
O6 Cs1 V1 106.04(17) . . ?
O1 Cs1 V1 24.91(19) . . ?
O6 Cs1 V1 31.15(18) 4_455 . ?
O1 Cs1 V1 145.08(18) 3 . ?
C1 Cs1 V1 109.2(2) 3_454 . ?
O4 Cs2 O2 133.2(2) . 4 ?
O4 Cs2 O2 133.2(2) . 3_545 ?
O2 Cs2 O2 48.1(3) 4 3_545 ?
O4 Cs2 O6 83.27(17) . 2 ?
O2 Cs2 O6 124.6(2) 4 2 ?
O2 Cs2 O6 76.5(2) 3_545 2 ?
O4 Cs2 O6 83.27(17) . . ?
O2 Cs2 O6 76.5(2) 4 . ?
O2 Cs2 O6 124.6(2) 3_545 . ?
O6 Cs2 O6 158.6(3) 2 . ?
O4 Cs2 O1 64.0(3) . 1_656 ?
O2 Cs2 O1 75.9(3) 4 1_656 ?
O2 Cs2 O1 75.9(3) 3_545 1_656 ?
O6 Cs2 O1 94.50(18) 2 1_656 ?
O6 Cs2 O1 94.50(17) . 1_656 ?
O4 Cs2 O3 41.2(3) . . ?
O2 Cs2 O3 155.95(16) 4 . ?
O2 Cs2 O3 155.95(16) 3_545 . ?
O6 Cs2 O3 79.44(15) 2 . ?
O6 Cs2 O3 79.44(15) . . ?
O1 Cs2 O3 105.3(3) 1_656 . ?
O4 Cs2 O4 149.6(4) . 1_554 ?
O2 Cs2 O4 73.4(2) 4 1_554 ?
O2 Cs2 O4 73.4(2) 3_545 1_554 ?
O6 Cs2 O4 91.61(18) 2 1_554 ?
O6 Cs2 O4 91.61(18) . 1_554 ?
O1 Cs2 O4 146.4(3) 1_656 1_554 ?
O3 Cs2 O4 108.4(3) . 1_554 ?
O4 Cs2 O5 111.5(3) . 1_554 ?
O2 Cs2 O5 108.1(2) 4 1_554 ?
O2 Cs2 O5 108.1(2) 3_545 1_554 ?
O6 Cs2 O5 84.76(17) 2 1_554 ?
O6 Cs2 O5 84.76(17) . 1_554 ?
O1 Cs2 O5 175.6(3) 1_656 1_554 ?
O3 Cs2 O5 70.3(3) . 1_554 ?
O4 Cs2 O5 38.1(3) 1_554 1_554 ?
O4 Cs2 C1 19.4(3) . . ?
O2 Cs2 C1 147.8(2) 4 . ?
O2 Cs2 C1 147.8(2) 3_545 . ?
O6 Cs2 C1 80.88(16) 2 . ?
O6 Cs2 C1 80.88(16) . . ?
O1 Cs2 C1 83.4(3) 1_656 . ?
O3 Cs2 C1 21.9(3) . . ?
O4 Cs2 C1 130.2(3) 1_554 . ?
O5 Cs2 C1 92.2(3) 1_554 . ?
O4 Cs2 C1 130.9(3) . 1_554 ?
O2 Cs2 C1 90.4(3) 4 1_554 ?
O2 Cs2 C1 90.4(3) 3_545 1_554 ?
O6 Cs2 C1 88.15(18) 2 1_554 ?
O6 Cs2 C1 88.15(18) . 1_554 ?
O1 Cs2 C1 165.1(3) 1_656 1_554 ?
O3 Cs2 C1 89.7(3) . 1_554 ?
O4 Cs2 C1 18.7(3) 1_554 1_554 ?
O5 Cs2 C1 19.4(3) 1_554 1_554 ?
C1 Cs2 C1 111.6(4) . 1_554 ?
O4 Cs2 Cs1 135.19(5) . 3_545 ?
O2 Cs2 Cs1 82.68(16) 4 3_545 ?
O2 Cs2 Cs1 46.16(16) 3_545 3_545 ?
O6 Cs2 Cs1 51.95(16) 2 3_545 ?
O6 Cs2 Cs1 138.28(17) . 3_545 ?
O1 Cs2 Cs1 115.07(16) 1_656 3_545 ?
O3 Cs2 Cs1 116.79(14) . 3_545 ?
O4 Cs2 Cs1 47.50(7) 1_554 3_545 ?
O5 Cs2 Cs1 67.83(12) 1_554 3_545 ?
C1 Cs2 Cs1 128.87(11) . 3_545 ?
C1 Cs2 Cs1 55.96(13) 1_554 3_545 ?
O1 V1 O2 105.3(4) . 3_445 ?
O1 V1 O2 105.3(4) . 4_455 ?
O2 V1 O2 85.3(6) 3_445 4_455 ?
O1 V1 O6 98.1(3) . 4_455 ?
O2 V1 O6 130.2(4) 3_445 4_455 ?
O2 V1 O6 46.0(3) 4_455 4_455 ?
O1 V1 O6 98.1(3) . 3_445 ?
O2 V1 O6 46.0(3) 3_445 3_445 ?
O2 V1 O6 130.2(4) 4_455 3_445 ?
O6 V1 O6 163.7(6) 4_455 3_445 ?
O1 V1 O3 96.8(6) . . ?
O2 V1 O3 130.5(3) 3_445 . ?
O2 V1 O3 130.5(3) 4_455 . ?
O6 V1 O3 88.0(2) 4_455 . ?
O6 V1 O3 88.0(2) 3_445 . ?
O1 V1 O5 157.4(5) . . ?
O2 V1 O5 91.1(3) 3_445 . ?
O2 V1 O5 91.1(3) 4_455 . ?
O6 V1 O5 82.1(3) 4_455 . ?
O6 V1 O5 82.1(3) 3_445 . ?
O3 V1 O5 60.6(4) . . ?
O1 V1 Cs1 58.2(3) . 2 ?
O2 V1 Cs1 99.8(3) 3_445 2 ?
O2 V1 Cs1 163.4(3) 4_455 2 ?
O6 V1 Cs1 129.7(3) 4_455 2 ?
O6 V1 Cs1 59.2(3) 3_445 2 ?
O3 V1 Cs1 56.5(3) . 2 ?
O5 V1 Cs1 104.4(2) . 2 ?
O1 V1 Cs1 58.2(3) . . ?
O2 V1 Cs1 163.4(3) 3_445 . ?
O2 V1 Cs1 99.8(3) 4_455 . ?
O6 V1 Cs1 59.2(3) 4_455 . ?
O6 V1 Cs1 129.7(3) 3_445 . ?
O3 V1 Cs1 56.5(3) . . ?
O5 V1 Cs1 104.4(2) . . ?
Cs1 V1 Cs1 71.08(5) 2 . ?
O1 V1 Cs1 144.45(15) . 1_556 ?
O2 V1 Cs1 91.7(3) 3_445 1_556 ?
O2 V1 Cs1 44.3(3) 4_455 1_556 ?
O6 V1 Cs1 49.0(3) 4_455 1_556 ?
O6 V1 Cs1 115.7(3) 3_445 1_556 ?
O3 V1 Cs1 95.0(3) . 1_556 ?
O5 V1 Cs1 47.18(18) . 1_556 ?
Cs1 V1 Cs1 149.86(7) 2 1_556 ?
Cs1 V1 Cs1 102.98(3) . 1_556 ?
O1 V1 Cs1 144.45(15) . 2_556 ?
O2 V1 Cs1 44.3(2) 3_445 2_556 ?
O2 V1 Cs1 91.7(3) 4_455 2_556 ?
O6 V1 Cs1 115.7(3) 4_455 2_556 ?
O6 V1 Cs1 49.0(3) 3_445 2_556 ?
O3 V1 Cs1 95.0(3) . 2_556 ?
O5 V1 Cs1 47.18(18) . 2_556 ?
Cs1 V1 Cs1 102.98(3) 2 2_556 ?
Cs1 V1 Cs1 149.86(7) . 2_556 ?
Cs1 V1 Cs1 66.84(5) 1_556 2_556 ?
O1 V1 Cs1 64.2(3) . 3_445 ?
O2 V1 Cs1 41.5(3) 3_445 3_445 ?
O2 V1 Cs1 101.0(3) 4_455 3_445 ?
O6 V1 Cs1 139.4(3) 4_455 3_445 ?
O6 V1 Cs1 52.0(3) 3_445 3_445 ?
O3 V1 Cs1 128.42(17) . 3_445 ?
O5 V1 Cs1 128.43(13) . 3_445 ?
Cs1 V1 Cs1 73.89(4) 2 3_445 ?
Cs1 V1 Cs1 121.98(7) . 3_445 ?
Cs1 V1 Cs1 128.98(7) 1_556 3_445 ?
Cs1 V1 Cs1 82.20(4) 2_556 3_445 ?
V1 O1 Cs2 162.5(7) . 1_454 ?
V1 O1 Cs1 96.9(4) . . ?
Cs2 O1 Cs1 95.9(3) 1_454 . ?
V1 O1 Cs1 96.9(4) . 2 ?
Cs2 O1 Cs1 95.9(3) 1_454 2 ?
Cs1 O1 Cs1 85.6(3) . 2 ?
V1 O1 Cs1 92.4(4) . 3_445 ?
Cs2 O1 Cs1 76.6(2) 1_454 3_445 ?
Cs1 O1 Cs1 168.2(4) . 3_445 ?
Cs1 O1 Cs1 86.13(4) 2 3_445 ?
V1 O1 Cs1 92.4(4) . 4_455 ?
Cs2 O1 Cs1 76.6(2) 1_454 4_455 ?
Cs1 O1 Cs1 86.13(4) . 4_455 ?
Cs1 O1 Cs1 168.2(4) 2 4_455 ?
Cs1 O1 Cs1 100.7(3) 3_445 4_455 ?
O6 O2 V1 71.2(5) . 3 ?
O6 O2 Cs1 87.6(5) . . ?
V1 O2 Cs1 114.0(4) 3 . ?
O6 O2 Cs1 80.2(5) . 4_556 ?
V1 O2 Cs1 110.1(3) 3 4_556 ?
Cs1 O2 Cs1 127.2(3) . 4_556 ?
O6 O2 Cs2 172.6(6) . 3_455 ?
V1 O2 Cs2 111.1(4) 3 3_455 ?
Cs1 O2 Cs2 85.05(19) . 3_455 ?
Cs1 O2 Cs2 105.0(2) 4_556 3_455 ?
C1 O3 V1 97.3(9) . . ?
C1 O3 Cs1 135.1(2) . 2 ?
V1 O3 Cs1 91.2(3) . 2 ?
C1 O3 Cs1 135.1(2) . . ?
V1 O3 Cs1 91.2(3) . . ?
Cs1 O3 Cs1 88.4(3) 2 . ?
C1 O3 Cs2 91.9(8) . . ?
V1 O3 Cs2 170.9(6) . . ?
Cs1 O3 Cs2 82.2(2) 2 . ?
Cs1 O3 Cs2 82.2(2) . . ?
C1 O4 Cs2 107.8(10) . . ?
C1 O4 Cs1 111.5(2) . 4_556 ?
Cs2 O4 Cs1 89.8(2) . 4_556 ?
C1 O4 Cs1 111.5(2) . 3_546 ?
Cs2 O4 Cs1 89.8(2) . 3_546 ?
Cs1 O4 Cs1 134.8(4) 4_556 3_546 ?
C1 O4 Cs2 102.6(10) . 1_556 ?
Cs2 O4 Cs2 149.6(4) . 1_556 ?
Cs1 O4 Cs2 78.9(3) 4_556 1_556 ?
Cs1 O4 Cs2 78.9(3) 3_546 1_556 ?
C1 O5 V1 87.3(8) . . ?
C1 O5 Cs1 131.3(2) . 1_556 ?
V1 O5 Cs1 98.3(3) . 1_556 ?
C1 O5 Cs1 131.3(2) . 2_556 ?
V1 O5 Cs1 98.3(3) . 2_556 ?
Cs1 O5 Cs1 96.0(3) 1_556 2_556 ?
C1 O5 Cs2 93.3(8) . 1_556 ?
V1 O5 Cs2 179.4(4) . 1_556 ?
Cs1 O5 Cs2 81.3(2) 1_556 1_556 ?
Cs1 O5 Cs2 81.3(2) 2_556 1_556 ?
O2 O6 V1 62.8(5) . 3 ?
O2 O6 Cs1 71.4(5) . 4_556 ?
V1 O6 Cs1 102.4(4) 3 4_556 ?
O2 O6 Cs2 128.0(6) . . ?
V1 O6 Cs2 168.3(4) 3 . ?
Cs1 O6 Cs2 86.6(2) 4_556 . ?
O2 O6 Cs1 65.0(4) . . ?
V1 O6 Cs1 99.5(3) 3 . ?
Cs1 O6 Cs1 113.5(3) 4_556 . ?
Cs2 O6 Cs1 83.4(2) . . ?
O2 O6 Cs1 139.2(6) . 4 ?
V1 O6 Cs1 89.7(3) 3 4 ?
Cs1 O6 Cs1 147.8(3) 4_556 4 ?
Cs2 O6 Cs1 78.9(2) . 4 ?
Cs1 O6 Cs1 93.2(2) . 4 ?
O4 C1 O5 126.0(14) . . ?
O4 C1 O3 119.1(14) . . ?
O5 C1 O3 114.9(13) . . ?
O4 C1 Cs2 52.8(8) . . ?
O5 C1 Cs2 178.8(10) . . ?
O3 C1 Cs2 66.3(8) . . ?
O4 C1 Cs1 50.2(2) . 4_556 ?
O5 C1 Cs1 107.5(6) . 4_556 ?
O3 C1 Cs1 113.2(5) . 4_556 ?
Cs2 C1 Cs1 71.8(2) . 4_556 ?
O4 C1 Cs1 50.2(2) . 3_546 ?
O5 C1 Cs1 107.5(6) . 3_546 ?
O3 C1 Cs1 113.2(5) . 3_546 ?
Cs2 C1 Cs1 71.8(2) . 3_546 ?
Cs1 C1 Cs1 99.3(3) 4_556 3_546 ?
O4 C1 Cs2 58.8(8) . 1_556 ?
O5 C1 Cs2 67.3(8) . 1_556 ?
O3 C1 Cs2 177.8(10) . 1_556 ?
Cs2 C1 Cs2 111.6(4) . 1_556 ?
Cs1 C1 Cs2 65.6(2) 4_556 1_556 ?
Cs1 C1 Cs2 65.6(2) 3_546 1_556 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        28.43
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.233
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.306
