# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1943258'
loop_
_audit_author_name
_audit_author_address
'Colin McMillen'
;Clemson University
United States of America
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C Mn3 O11 V2, 2 (Rb)'
_chemical_formula_sum            'C Mn3 O11 Rb2 V2'
_chemical_formula_weight         625.65

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   5.2488(3)
_cell_length_b                   5.2488(3)
_cell_length_c                   22.7020(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     541.64(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2443
_cell_measurement_theta_min      3.59
_cell_measurement_theta_max      28.26

_exptl_crystal_description       'hexagonal block'
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    3.836
_exptl_crystal_F_000             578
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    14.042
_shelx_estimated_absorpt_T_min   .
_shelx_estimated_absorpt_T_max   .
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec I\mS'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3863
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.590
_diffrn_reflns_theta_max         28.260
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             453
_reflns_number_gt                383
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0089P)²+3.8547P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.040(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         453
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0701
_refine_ls_wR_factor_gt          0.0667
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_restrained_S_all      1.180
_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
Rb1 Rb 0.6667 0.3333 0.15685(3) 0.0092(3) Uani 1 3 d S T P . .
Mn1 Mn 0.6667 0.3333 -0.00442(5) 0.0046(3) Uani 1 3 d S T P . .
Mn2 Mn 0.0000 0.0000 0.2500 0.0056(4) Uani 1 6 d S T P . .
V1 V 0.0000 0.0000 0.07840(5) 0.0025(3) Uani 1 3 d S T P . .
C1 C 0.3333 -0.3333 0.2500 0.006(2) Uani 1 6 d S T P . .
O1 O 0.3170(7) 0.3077(7) 0.05374(12) 0.0058(6) Uani 1 1 d . . . . .
O2 O 0.0000 0.0000 0.1534(2) 0.0078(12) Uani 1 3 d S T P . .
O3 O 0.0810(15) -0.3526(17) 0.2501(3) 0.0108(13) Uani 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rb1 O3 2.884(7) 4 ?
Rb1 O3 2.884(7) 6_655 ?
Rb1 O3 2.884(7) 5_665 ?
Rb1 O3 2.889(7) 1_665 ?
Rb1 O3 2.889(7) 3_655 ?
Rb1 O3 2.889(7) 2 ?
Rb1 O1 2.936(3) . ?
Rb1 O1 2.936(3) 2_655 ?
Rb1 O1 2.936(3) 3_665 ?
Rb1 O2 3.0314(2) 1_655 ?
Rb1 O2 3.0314(2) . ?
Rb1 O2 3.0314(2) 1_665 ?
Mn1 O1 2.156(3) 8 ?
Mn1 O1 2.156(3) 9_655 ?
Mn1 O1 2.156(3) 7_665 ?
Mn1 O1 2.210(3) 3_665 ?
Mn1 O1 2.210(3) 2_655 ?
Mn1 O1 2.210(3) . ?
Mn1 Mn1 3.0370(2) 7_665 ?
Mn1 Mn1 3.0370(2) 7_765 ?
Mn1 Mn1 3.0370(2) 7_655 ?
Mn2 O3 2.096(7) 2 ?
Mn2 O3 2.096(7) 3 ?
Mn2 O3 2.096(7) . ?
Mn2 O2 2.192(5) 4 ?
Mn2 O2 2.192(5) . ?
Mn2 Rb1 3.6952(4) 4_665 ?
Mn2 Rb1 3.6952(4) 1_445 ?
Mn2 Rb1 3.6952(4) 4 ?
Mn2 Rb1 3.6953(4) 1_455 ?
Mn2 Rb1 3.6953(4) 4_565 ?
V1 O2 1.704(5) . ?
V1 O1 1.733(3) . ?
V1 O1 1.733(3) 3 ?
V1 O1 1.733(3) 2 ?
V1 Rb1 3.5150(7) 1_445 ?
V1 Rb1 3.5150(7) 1_455 ?
C1 O3 1.277(6) . ?
C1 O3 1.277(7) 3_655 ?
C1 O3 1.277(6) 2_545 ?
C1 Rb1 3.6952(4) 4_655 ?
C1 Rb1 3.6952(4) 1_545 ?
C1 Rb1 3.6953(4) 1_445 ?
C1 Rb1 3.6953(4) 4_665 ?
C1 Rb1 3.6953(4) 4 ?
O1 Mn1 2.156(3) 7_665 ?
O2 Rb1 3.0314(2) 1_445 ?
O2 Rb1 3.0314(2) 1_455 ?
O3 Rb1 2.884(7) 4 ?
O3 Rb1 2.889(7) 1_445 ?

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
O3 Rb1 O3 72.3(2) 4 6_655 ?
O3 Rb1 O3 72.3(2) 4 5_665 ?
O3 Rb1 O3 72.3(2) 6_655 5_665 ?
O3 Rb1 O3 82.9(2) 4 1_665 ?
O3 Rb1 O3 22.4(3) 6_655 1_665 ?
O3 Rb1 O3 55.8(2) 5_665 1_665 ?
O3 Rb1 O3 22.4(3) 4 3_655 ?
O3 Rb1 O3 55.8(2) 6_655 3_655 ?
O3 Rb1 O3 82.9(2) 5_665 3_655 ?
O3 Rb1 O3 72.2(2) 1_665 3_655 ?
O3 Rb1 O3 55.8(2) 4 2 ?
O3 Rb1 O3 82.9(2) 6_655 2 ?
O3 Rb1 O3 22.4(3) 5_665 2 ?
O3 Rb1 O3 72.2(2) 1_665 2 ?
O3 Rb1 O3 72.2(2) 3_655 2 ?
O3 Rb1 O1 116.14(16) 4 . ?
O3 Rb1 O1 171.51(14) 6_655 . ?
O3 Rb1 O1 108.75(14) 5_665 . ?
O3 Rb1 O1 152.33(16) 1_665 . ?
O3 Rb1 O1 132.50(15) 3_655 . ?
O3 Rb1 O1 101.09(15) 2 . ?
O3 Rb1 O1 108.75(14) 4 2_655 ?
O3 Rb1 O1 116.14(16) 6_655 2_655 ?
O3 Rb1 O1 171.51(14) 5_665 2_655 ?
O3 Rb1 O1 132.50(15) 1_665 2_655 ?
O3 Rb1 O1 101.09(15) 3_655 2_655 ?
O3 Rb1 O1 152.33(16) 2 2_655 ?
O1 Rb1 O1 63.02(9) . 2_655 ?
O3 Rb1 O1 171.51(14) 4 3_665 ?
O3 Rb1 O1 108.75(14) 6_655 3_665 ?
O3 Rb1 O1 116.14(16) 5_665 3_665 ?
O3 Rb1 O1 101.09(15) 1_665 3_665 ?
O3 Rb1 O1 152.33(16) 3_655 3_665 ?
O3 Rb1 O1 132.50(14) 2 3_665 ?
O1 Rb1 O1 63.02(9) . 3_665 ?
O1 Rb1 O1 63.02(9) 2_655 3_665 ?
O3 Rb1 O2 81.99(15) 4 1_655 ?
O3 Rb1 O2 61.57(16) 6_655 1_655 ?
O3 Rb1 O2 132.17(16) 5_665 1_655 ?
O3 Rb1 O2 82.01(15) 1_665 1_655 ?
O3 Rb1 O2 61.62(16) 3_655 1_655 ?
O3 Rb1 O2 132.09(16) 2 1_655 ?
O1 Rb1 O2 118.76(11) . 1_655 ?
O1 Rb1 O2 55.84(11) 2_655 1_655 ?
O1 Rb1 O2 91.11(10) 3_665 1_655 ?
O3 Rb1 O2 61.57(16) 4 . ?
O3 Rb1 O2 132.17(16) 6_655 . ?
O3 Rb1 O2 82.00(16) 5_665 . ?
O3 Rb1 O2 132.09(16) 1_665 . ?
O3 Rb1 O2 82.01(16) 3_655 . ?
O3 Rb1 O2 61.62(16) 2 . ?
O1 Rb1 O2 55.84(11) . . ?
O1 Rb1 O2 91.11(10) 2_655 . ?
O1 Rb1 O2 118.76(11) 3_665 . ?
O2 Rb1 O2 119.936(9) 1_655 . ?
O3 Rb1 O2 132.17(16) 4 1_665 ?
O3 Rb1 O2 82.00(15) 6_655 1_665 ?
O3 Rb1 O2 61.57(16) 5_665 1_665 ?
O3 Rb1 O2 61.62(16) 1_665 1_665 ?
O3 Rb1 O2 132.09(16) 3_655 1_665 ?
O3 Rb1 O2 82.01(16) 2 1_665 ?
O1 Rb1 O2 91.11(10) . 1_665 ?
O1 Rb1 O2 118.76(11) 2_655 1_665 ?
O1 Rb1 O2 55.84(11) 3_665 1_665 ?
O2 Rb1 O2 119.936(9) 1_655 1_665 ?
O2 Rb1 O2 119.936(9) . 1_665 ?
O1 Mn1 O1 95.49(10) 8 9_655 ?
O1 Mn1 O1 95.49(10) 8 7_665 ?
O1 Mn1 O1 95.49(10) 9_655 7_665 ?
O1 Mn1 O1 172.60(11) 8 3_665 ?
O1 Mn1 O1 91.86(10) 9_655 3_665 ?
O1 Mn1 O1 84.64(16) 7_665 3_665 ?
O1 Mn1 O1 91.86(10) 8 2_655 ?
O1 Mn1 O1 84.64(16) 9_655 2_655 ?
O1 Mn1 O1 172.60(11) 7_665 2_655 ?
O1 Mn1 O1 87.97(11) 3_665 2_655 ?
O1 Mn1 O1 84.64(16) 8 . ?
O1 Mn1 O1 172.60(11) 9_655 . ?
O1 Mn1 O1 91.86(10) 7_665 . ?
O1 Mn1 O1 87.97(11) 3_665 . ?
O1 Mn1 O1 87.97(11) 2_655 . ?
O1 Mn1 Mn1 90.00(8) 8 7_665 ?
O1 Mn1 Mn1 142.13(9) 9_655 7_665 ?
O1 Mn1 Mn1 46.65(8) 7_665 7_665 ?
O1 Mn1 Mn1 84.71(8) 3_665 7_665 ?
O1 Mn1 Mn1 132.71(9) 2_655 7_665 ?
O1 Mn1 Mn1 45.21(8) . 7_665 ?
O1 Mn1 Mn1 142.13(9) 8 7_765 ?
O1 Mn1 Mn1 46.65(8) 9_655 7_765 ?
O1 Mn1 Mn1 90.00(8) 7_665 7_765 ?
O1 Mn1 Mn1 45.21(8) 3_665 7_765 ?
O1 Mn1 Mn1 84.71(9) 2_655 7_765 ?
O1 Mn1 Mn1 132.71(9) . 7_765 ?
Mn1 Mn1 Mn1 119.568(9) 7_665 7_765 ?
O1 Mn1 Mn1 46.65(8) 8 7_655 ?
O1 Mn1 Mn1 90.00(8) 9_655 7_655 ?
O1 Mn1 Mn1 142.13(9) 7_665 7_655 ?
O1 Mn1 Mn1 132.71(9) 3_665 7_655 ?
O1 Mn1 Mn1 45.21(8) 2_655 7_655 ?
O1 Mn1 Mn1 84.71(8) . 7_655 ?
Mn1 Mn1 Mn1 119.568(9) 7_665 7_655 ?
Mn1 Mn1 Mn1 119.567(9) 7_765 7_655 ?
O1 Mn1 Rb1 121.28(8) 8 . ?
O1 Mn1 Rb1 121.28(8) 9_655 . ?
O1 Mn1 Rb1 121.28(8) 7_665 . ?
O1 Mn1 Rb1 53.31(8) 3_665 . ?
O1 Mn1 Rb1 53.31(8) 2_655 . ?
O1 Mn1 Rb1 53.31(8) . . ?
Mn1 Mn1 Rb1 86.21(4) 7_665 . ?
Mn1 Mn1 Rb1 86.21(4) 7_765 . ?
Mn1 Mn1 Rb1 86.21(4) 7_655 . ?
O3 Mn2 O3 120.000(1) 2 3 ?
O3 Mn2 O3 120.000(4) 2 . ?
O3 Mn2 O3 120.000(4) 3 . ?
O3 Mn2 O2 89.91(17) 2 4 ?
O3 Mn2 O2 89.91(17) 3 4 ?
O3 Mn2 O2 89.91(17) . 4 ?
O3 Mn2 O2 90.09(17) 2 . ?
O3 Mn2 O2 90.09(17) 3 . ?
O3 Mn2 O2 90.09(17) . . ?
O2 Mn2 O2 180.0 4 . ?
O3 Mn2 Rb1 51.10(18) 2 4_665 ?
O3 Mn2 Rb1 140.38(18) 3 4_665 ?
O3 Mn2 Rb1 81.67(19) . 4_665 ?
O2 Mn2 Rb1 55.093(9) 4 4_665 ?
O2 Mn2 Rb1 124.907(9) . 4_665 ?
O3 Mn2 Rb1 140.54(18) 2 1_445 ?
O3 Mn2 Rb1 81.77(18) 3 1_445 ?
O3 Mn2 Rb1 51.22(18) . 1_445 ?
O2 Mn2 Rb1 124.907(9) 4 1_445 ?
O2 Mn2 Rb1 55.093(9) . 1_445 ?
Rb1 Mn2 Rb1 131.586(6) 4_665 1_445 ?
O3 Mn2 Rb1 140.38(18) 2 4 ?
O3 Mn2 Rb1 81.67(18) 3 4 ?
O3 Mn2 Rb1 51.10(18) . 4 ?
O2 Mn2 Rb1 55.093(9) 4 4 ?
O2 Mn2 Rb1 124.907(9) . 4 ?
Rb1 Mn2 Rb1 90.504(13) 4_665 4 ?
Rb1 Mn2 Rb1 69.815(18) 1_445 4 ?
O3 Mn2 Rb1 51.22(18) 2 . ?
O3 Mn2 Rb1 140.54(18) 3 . ?
O3 Mn2 Rb1 81.77(18) . . ?
O2 Mn2 Rb1 124.908(9) 4 . ?
O2 Mn2 Rb1 55.092(9) . . ?
Rb1 Mn2 Rb1 69.815(18) 4_665 . ?
Rb1 Mn2 Rb1 90.504(13) 1_445 . ?
Rb1 Mn2 Rb1 131.586(6) 4 . ?
O3 Mn2 Rb1 81.77(18) 2 1_455 ?
O3 Mn2 Rb1 51.22(18) 3 1_455 ?
O3 Mn2 Rb1 140.54(18) . 1_455 ?
O2 Mn2 Rb1 124.907(9) 4 1_455 ?
O2 Mn2 Rb1 55.093(9) . 1_455 ?
Rb1 Mn2 Rb1 131.585(6) 4_665 1_455 ?
Rb1 Mn2 Rb1 90.504(13) 1_445 1_455 ?
Rb1 Mn2 Rb1 131.585(6) 4 1_455 ?
Rb1 Mn2 Rb1 90.504(13) . 1_455 ?
O3 Mn2 Rb1 81.67(18) 2 4_565 ?
O3 Mn2 Rb1 51.10(18) 3 4_565 ?
O3 Mn2 Rb1 140.38(18) . 4_565 ?
O2 Mn2 Rb1 55.093(9) 4 4_565 ?
O2 Mn2 Rb1 124.907(9) . 4_565 ?
Rb1 Mn2 Rb1 90.504(13) 4_665 4_565 ?
Rb1 Mn2 Rb1 131.585(6) 1_445 4_565 ?
Rb1 Mn2 Rb1 90.504(13) 4 4_565 ?
Rb1 Mn2 Rb1 131.585(6) . 4_565 ?
Rb1 Mn2 Rb1 69.814(18) 1_455 4_565 ?
O2 V1 O1 108.85(10) . . ?
O2 V1 O1 108.85(10) . 3 ?
O1 V1 O1 110.08(9) . 3 ?
O2 V1 O1 108.85(10) . 2 ?
O1 V1 O1 110.08(9) . 2 ?
O1 V1 O1 110.08(9) 3 2 ?
O2 V1 Rb1 59.557(18) . . ?
O1 V1 Rb1 56.42(9) . . ?
O1 V1 Rb1 100.65(10) 3 . ?
O1 V1 Rb1 149.26(10) 2 . ?
O2 V1 Rb1 59.557(18) . 1_445 ?
O1 V1 Rb1 149.26(10) . 1_445 ?
O1 V1 Rb1 56.42(9) 3 1_445 ?
O1 V1 Rb1 100.65(10) 2 1_445 ?
Rb1 V1 Rb1 96.60(2) . 1_445 ?
O2 V1 Rb1 59.557(18) . 1_455 ?
O1 V1 Rb1 100.65(10) . 1_455 ?
O1 V1 Rb1 149.26(10) 3 1_455 ?
O1 V1 Rb1 56.42(9) 2 1_455 ?
Rb1 V1 Rb1 96.60(2) . 1_455 ?
Rb1 V1 Rb1 96.60(2) 1_445 1_455 ?
O3 C1 O3 120.000(5) . 3_655 ?
O3 C1 O3 119.999(6) . 2_545 ?
O3 C1 O3 119.999(5) 3_655 2_545 ?
O3 C1 Rb1 132.8(3) . 4_655 ?
O3 C1 Rb1 93.1(3) 3_655 4_655 ?
O3 C1 Rb1 42.4(3) 2_545 4_655 ?
O3 C1 Rb1 133.0(3) . 1_545 ?
O3 C1 Rb1 93.3(3) 3_655 1_545 ?
O3 C1 Rb1 42.7(3) 2_545 1_545 ?
Rb1 C1 Rb1 69.815(18) 4_655 1_545 ?
O3 C1 Rb1 42.7(3) . 1_445 ?
O3 C1 Rb1 133.0(3) 3_655 1_445 ?
O3 C1 Rb1 93.3(3) 2_545 1_445 ?
Rb1 C1 Rb1 131.586(6) 4_655 1_445 ?
Rb1 C1 Rb1 90.504(13) 1_545 1_445 ?
O3 C1 Rb1 93.1(3) . 4_665 ?
O3 C1 Rb1 42.4(3) 3_655 4_665 ?
O3 C1 Rb1 132.8(3) 2_545 4_665 ?
Rb1 C1 Rb1 90.504(13) 4_655 4_665 ?
Rb1 C1 Rb1 131.586(6) 1_545 4_665 ?
Rb1 C1 Rb1 131.585(6) 1_445 4_665 ?
O3 C1 Rb1 42.4(3) . 4 ?
O3 C1 Rb1 132.8(3) 3_655 4 ?
O3 C1 Rb1 93.1(3) 2_545 4 ?
Rb1 C1 Rb1 90.504(13) 4_655 4 ?
Rb1 C1 Rb1 131.586(6) 1_545 4 ?
Rb1 C1 Rb1 69.815(18) 1_445 4 ?
Rb1 C1 Rb1 90.503(13) 4_665 4 ?
O3 C1 Rb1 93.3(3) . . ?
O3 C1 Rb1 42.7(3) 3_655 . ?
O3 C1 Rb1 133.0(3) 2_545 . ?
Rb1 C1 Rb1 131.586(6) 4_655 . ?
Rb1 C1 Rb1 90.503(13) 1_545 . ?
Rb1 C1 Rb1 90.503(13) 1_445 . ?
Rb1 C1 Rb1 69.815(18) 4_665 . ?
Rb1 C1 Rb1 131.585(6) 4 . ?
V1 O1 Mn1 125.61(16) . 7_665 ?
V1 O1 Mn1 129.14(16) . . ?
Mn1 O1 Mn1 88.14(10) 7_665 . ?
V1 O1 Rb1 94.13(11) . . ?
Mn1 O1 Rb1 128.54(13) 7_665 . ?
Mn1 O1 Rb1 89.57(10) . . ?
V1 O2 Mn2 180.0 . . ?
V1 O2 Rb1 91.46(10) . 1_445 ?
Mn2 O2 Rb1 88.54(10) . 1_445 ?
V1 O2 Rb1 91.46(10) . . ?
Mn2 O2 Rb1 88.54(10) . . ?
Rb1 O2 Rb1 119.936(9) 1_445 . ?
V1 O2 Rb1 91.46(10) . 1_455 ?
Mn2 O2 Rb1 88.54(10) . 1_455 ?
Rb1 O2 Rb1 119.935(9) 1_445 1_455 ?
Rb1 O2 Rb1 119.936(9) . 1_455 ?
C1 O3 Mn2 126.2(5) . . ?
C1 O3 Rb1 120.2(4) . 4 ?
Mn2 O3 Rb1 94.5(2) . 4 ?
C1 O3 Rb1 119.9(4) . 1_445 ?
Mn2 O3 Rb1 94.3(2) . 1_445 ?
Rb1 O3 Rb1 94.2(2) 4 1_445 ?

_refine_diff_density_max         0.686
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.152

####################################################################### 
# 
# 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_II
_database_code_depnum_ccdc_archive 'CCDC 1943259'
loop_
_audit_author_name
_audit_author_address
'Colin McMillen'
;Clemson University
United States of America
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C Co3 O11 V2, 2(K)'
_chemical_formula_sum            'C Co3 K2 O11 V2'
_chemical_formula_weight         544.88

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'
K K 0.2009 0.2494 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   5.0931(2)
_cell_length_b                   5.0931(2)
_cell_length_c                   22.1551(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     497.70(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4278
_cell_measurement_theta_min      3.68
_cell_measurement_theta_max      26.40

_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    3.636
_exptl_crystal_F_000             518
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    7.595
_shelx_estimated_absorpt_T_min   0.286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2308
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec I\mS'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6141
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.679
_diffrn_reflns_theta_max         26.410
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             357
_reflns_number_gt                337
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0644P)²+0.2142P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         357
_refine_ls_number_parameters     32
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0895
_refine_ls_wR_factor_gt          0.0879
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_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
K1 K 0.6667 0.3333 0.15755(5) 0.0320(4) Uani 1 3 d S T P . .
Co1 Co 0.6667 0.3333 -0.00274(3) 0.0240(3) Uani 1 3 d S T P . .
Co2 Co 0.0000 0.0000 0.2500 0.0295(4) Uani 1 6 d S T P . .
V1 V 0.0000 0.0000 0.07880(4) 0.0225(3) Uani 1 3 d S T P . .
C1 C 0.3333 -0.3333 0.2500 0.0268(14) Uani 1 6 d S T P . .
O1 O 0.3263(4) 0.3197(4) 0.05354(8) 0.0257(5) Uani 1 1 d . . . . .
O2 O 0.0000 0.0000 0.1549(2) 0.0306(9) Uani 1 3 d S T P . .
O3 O 0.0696(7) -0.3609(8) 0.2500 0.0390(8) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O3 2.763(2) 3_655 ?
K1 O3 2.763(2) 1_665 ?
K1 O3 2.763(2) 2 ?
K1 O1 2.863(2) . ?
K1 O1 2.863(2) 2_655 ?
K1 O1 2.863(2) 3_665 ?
K1 O2 2.94107(15) 1_655 ?
K1 O2 2.94107(16) . ?
K1 O2 2.94107(16) 1_665 ?
K1 V1 3.4191(6) . ?
K1 V1 3.4191(6) 1_655 ?
K1 V1 3.4191(6) 1_665 ?
Co1 O1 2.080(2) 8 ?
Co1 O1 2.080(2) 9_655 ?
Co1 O1 2.080(2) 7_665 ?
Co1 O1 2.1083(19) 3_665 ?
Co1 O1 2.1083(19) 2_655 ?
Co1 O1 2.1083(19) . ?
Co1 Co1 2.94299(13) 7_665 ?
Co1 Co1 2.94303(13) 7_765 ?
Co1 Co1 2.94303(13) 7_655 ?
Co2 O3 2.038(4) 2 ?
Co2 O3 2.038(3) . ?
Co2 O3 2.038(3) 3 ?
Co2 O2 2.106(4) . ?
Co2 O2 2.106(4) 10_556 ?
Co2 K1 3.5836(6) 1_445 ?
Co2 K1 3.5836(6) 10_556 ?
Co2 K1 3.5836(6) 10_446 ?
Co2 K1 3.5836(6) 10_456 ?
Co2 K1 3.5836(6) 1_455 ?
V1 O2 1.687(5) . ?
V1 O1 1.7379(19) . ?
V1 O1 1.7380(19) 3 ?
V1 O1 1.7380(19) 2 ?
V1 K1 3.4191(6) 1_445 ?
V1 K1 3.4192(6) 1_455 ?
C1 O3 1.279(3) 2_545 ?
C1 O3 1.279(3) . ?
C1 O3 1.279(3) 3_655 ?
O1 Co1 2.080(2) 7_665 ?
O2 K1 2.94105(15) 1_445 ?
O2 K1 2.94109(16) 1_455 ?
O3 K1 2.763(2) 1_445 ?
O3 K1 2.763(2) 10_446 ?

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
O3 K1 O3 71.09(8) 3_655 1_665 ?
O3 K1 O3 71.09(8) 3_655 2 ?
O3 K1 O3 71.09(8) 1_665 2 ?
O3 K1 O1 134.19(8) 3_655 . ?
O3 K1 O1 151.65(8) 1_665 . ?
O3 K1 O1 102.25(7) 2 . ?
O3 K1 O1 102.25(7) 3_655 2_655 ?
O3 K1 O1 134.20(8) 1_665 2_655 ?
O3 K1 O1 151.65(8) 2 2_655 ?
O1 K1 O1 61.88(6) . 2_655 ?
O3 K1 O1 151.65(8) 3_655 3_665 ?
O3 K1 O1 102.25(7) 1_665 3_665 ?
O3 K1 O1 134.19(8) 2 3_665 ?
O1 K1 O1 61.88(6) . 3_665 ?
O1 K1 O1 61.88(6) 2_655 3_665 ?
O3 K1 O2 61.74(10) 3_655 1_655 ?
O3 K1 O2 81.93(10) 1_665 1_655 ?
O3 K1 O2 131.11(11) 2 1_655 ?
O1 K1 O2 119.18(9) . 1_655 ?
O1 K1 O2 57.32(9) 2_655 1_655 ?
O1 K1 O2 90.30(8) 3_665 1_655 ?
O3 K1 O2 81.92(10) 3_655 . ?
O3 K1 O2 131.11(11) 1_665 . ?
O3 K1 O2 61.74(10) 2 . ?
O1 K1 O2 57.32(9) . . ?
O1 K1 O2 90.30(8) 2_655 . ?
O1 K1 O2 119.18(9) 3_665 . ?
O2 K1 O2 119.962(6) 1_655 . ?
O3 K1 O2 131.11(11) 3_655 1_665 ?
O3 K1 O2 61.74(10) 1_665 1_665 ?
O3 K1 O2 81.93(10) 2 1_665 ?
O1 K1 O2 90.30(8) . 1_665 ?
O1 K1 O2 119.18(9) 2_655 1_665 ?
O1 K1 O2 57.32(9) 3_665 1_665 ?
O2 K1 O2 119.962(6) 1_655 1_665 ?
O2 K1 O2 119.962(6) . 1_665 ?
O3 K1 V1 104.18(7) 3_655 . ?
O3 K1 V1 158.64(6) 1_665 . ?
O3 K1 V1 87.62(6) 2 . ?
O1 K1 V1 30.51(4) . . ?
O1 K1 V1 66.88(4) 2_655 . ?
O1 K1 V1 91.28(5) 3_665 . ?
O2 K1 V1 114.83(5) 1_655 . ?
O2 K1 V1 29.56(9) . . ?
O2 K1 V1 114.83(5) 1_665 . ?
O3 K1 V1 87.62(6) 3_655 1_655 ?
O3 K1 V1 104.18(7) 1_665 1_655 ?
O3 K1 V1 158.64(6) 2 1_655 ?
O1 K1 V1 91.28(5) . 1_655 ?
O1 K1 V1 30.51(4) 2_655 1_655 ?
O1 K1 V1 66.88(4) 3_665 1_655 ?
O2 K1 V1 29.56(9) 1_655 1_655 ?
O2 K1 V1 114.83(5) . 1_655 ?
O2 K1 V1 114.83(5) 1_665 1_655 ?
V1 K1 V1 96.28(2) . 1_655 ?
O3 K1 V1 158.64(6) 3_655 1_665 ?
O3 K1 V1 87.62(6) 1_665 1_665 ?
O3 K1 V1 104.18(7) 2 1_665 ?
O1 K1 V1 66.88(4) . 1_665 ?
O1 K1 V1 91.28(5) 2_655 1_665 ?
O1 K1 V1 30.51(4) 3_665 1_665 ?
O2 K1 V1 114.83(5) 1_655 1_665 ?
O2 K1 V1 114.83(5) . 1_665 ?
O2 K1 V1 29.56(9) 1_665 1_665 ?
V1 K1 V1 96.28(2) . 1_665 ?
V1 K1 V1 96.28(2) 1_655 1_665 ?
O1 Co1 O1 93.49(7) 8 9_655 ?
O1 Co1 O1 93.49(7) 8 7_665 ?
O1 Co1 O1 93.49(7) 9_655 7_665 ?
O1 Co1 O1 175.69(7) 8 3_665 ?
O1 Co1 O1 90.72(7) 9_655 3_665 ?
O1 Co1 O1 87.15(10) 7_665 3_665 ?
O1 Co1 O1 90.72(7) 8 2_655 ?
O1 Co1 O1 87.15(10) 9_655 2_655 ?
O1 Co1 O1 175.69(7) 7_665 2_655 ?
O1 Co1 O1 88.58(7) 3_665 2_655 ?
O1 Co1 O1 87.15(10) 8 . ?
O1 Co1 O1 175.69(7) 9_655 . ?
O1 Co1 O1 90.72(7) 7_665 . ?
O1 Co1 O1 88.58(7) 3_665 . ?
O1 Co1 O1 88.58(7) 2_655 . ?
O1 Co1 Co1 90.43(5) 8 7_665 ?
O1 Co1 Co1 139.23(6) 9_655 7_665 ?
O1 Co1 Co1 45.75(5) 7_665 7_665 ?
O1 Co1 Co1 86.97(5) 3_665 7_665 ?
O1 Co1 Co1 133.40(6) 2_655 7_665 ?
O1 Co1 Co1 44.97(5) . 7_665 ?
O1 Co1 Co1 139.23(6) 8 7_765 ?
O1 Co1 Co1 45.75(5) 9_655 7_765 ?
O1 Co1 Co1 90.43(5) 7_665 7_765 ?
O1 Co1 Co1 44.97(5) 3_665 7_765 ?
O1 Co1 Co1 86.97(5) 2_655 7_765 ?
O1 Co1 Co1 133.39(6) . 7_765 ?
Co1 Co1 Co1 119.831(3) 7_665 7_765 ?
O1 Co1 Co1 45.75(5) 8 7_655 ?
O1 Co1 Co1 90.43(5) 9_655 7_655 ?
O1 Co1 Co1 139.23(6) 7_665 7_655 ?
O1 Co1 Co1 133.40(6) 3_665 7_655 ?
O1 Co1 Co1 44.97(5) 2_655 7_655 ?
O1 Co1 Co1 86.97(5) . 7_655 ?
Co1 Co1 Co1 119.831(3) 7_665 7_655 ?
Co1 Co1 Co1 119.830(3) 7_765 7_655 ?
O1 Co1 K1 122.76(5) 8 . ?
O1 Co1 K1 122.76(5) 9_655 . ?
O1 Co1 K1 122.76(5) 7_665 . ?
O1 Co1 K1 53.74(5) 3_665 . ?
O1 Co1 K1 53.74(5) 2_655 . ?
O1 Co1 K1 53.74(5) . . ?
Co1 Co1 K1 87.63(2) 7_665 . ?
Co1 Co1 K1 87.63(2) 7_765 . ?
Co1 Co1 K1 87.63(2) 7_655 . ?
O3 Co2 O3 120.001(1) 2 . ?
O3 Co2 O3 119.999(1) 2 3 ?
O3 Co2 O3 120.000(1) . 3 ?
O3 Co2 O2 90.0 2 . ?
O3 Co2 O2 90.0 . . ?
O3 Co2 O2 90.0 3 . ?
O3 Co2 O2 90.0 2 10_556 ?
O3 Co2 O2 90.0 . 10_556 ?
O3 Co2 O2 90.0 3 10_556 ?
O2 Co2 O2 180.0 . 10_556 ?
O3 Co2 K1 139.84(4) 2 1_445 ?
O3 Co2 K1 50.15(6) . 1_445 ?
O3 Co2 K1 82.90(7) 3 1_445 ?
O2 Co2 K1 55.139(14) . 1_445 ?
O2 Co2 K1 124.861(14) 10_556 1_445 ?
O3 Co2 K1 50.15(6) 2 10_556 ?
O3 Co2 K1 82.90(8) . 10_556 ?
O3 Co2 K1 139.84(4) 3 10_556 ?
O2 Co2 K1 124.861(14) . 10_556 ?
O2 Co2 K1 55.139(14) 10_556 10_556 ?
K1 Co2 K1 131.557(9) 1_445 10_556 ?
O3 Co2 K1 139.84(4) 2 10_446 ?
O3 Co2 K1 50.15(6) . 10_446 ?
O3 Co2 K1 82.90(7) 3 10_446 ?
O2 Co2 K1 124.861(14) . 10_446 ?
O2 Co2 K1 55.139(14) 10_556 10_446 ?
K1 Co2 K1 69.72(3) 1_445 10_446 ?
K1 Co2 K1 90.57(2) 10_556 10_446 ?
O3 Co2 K1 50.15(6) 2 . ?
O3 Co2 K1 82.90(7) . . ?
O3 Co2 K1 139.84(4) 3 . ?
O2 Co2 K1 55.139(14) . . ?
O2 Co2 K1 124.861(14) 10_556 . ?
K1 Co2 K1 90.57(2) 1_445 . ?
K1 Co2 K1 69.72(3) 10_556 . ?
K1 Co2 K1 131.556(9) 10_446 . ?
O3 Co2 K1 82.90(7) 2 10_456 ?
O3 Co2 K1 139.84(4) . 10_456 ?
O3 Co2 K1 50.15(6) 3 10_456 ?
O2 Co2 K1 124.860(14) . 10_456 ?
O2 Co2 K1 55.140(14) 10_556 10_456 ?
K1 Co2 K1 131.556(9) 1_445 10_456 ?
K1 Co2 K1 90.57(2) 10_556 10_456 ?
K1 Co2 K1 90.57(2) 10_446 10_456 ?
K1 Co2 K1 131.556(9) . 10_456 ?
O3 Co2 K1 82.90(7) 2 1_455 ?
O3 Co2 K1 139.84(4) . 1_455 ?
O3 Co2 K1 50.15(6) 3 1_455 ?
O2 Co2 K1 55.140(14) . 1_455 ?
O2 Co2 K1 124.860(14) 10_556 1_455 ?
K1 Co2 K1 90.57(2) 1_445 1_455 ?
K1 Co2 K1 131.556(9) 10_556 1_455 ?
K1 Co2 K1 131.556(9) 10_446 1_455 ?
K1 Co2 K1 90.57(2) . 1_455 ?
K1 Co2 K1 69.72(3) 10_456 1_455 ?
O2 V1 O1 108.78(7) . . ?
O2 V1 O1 108.78(7) . 3 ?
O1 V1 O1 110.15(7) . 3 ?
O2 V1 O1 108.78(7) . 2 ?
O1 V1 O1 110.15(7) . 2 ?
O1 V1 O1 110.15(7) 3 2 ?
O2 V1 K1 59.318(18) . . ?
O1 V1 K1 56.77(6) . . ?
O1 V1 K1 100.29(6) 3 . ?
O1 V1 K1 149.56(6) 2 . ?
O2 V1 K1 59.318(18) . 1_445 ?
O1 V1 K1 149.56(6) . 1_445 ?
O1 V1 K1 56.78(6) 3 1_445 ?
O1 V1 K1 100.29(6) 2 1_445 ?
K1 V1 K1 96.28(2) . 1_445 ?
O2 V1 K1 59.318(18) . 1_455 ?
O1 V1 K1 100.29(6) . 1_455 ?
O1 V1 K1 149.56(6) 3 1_455 ?
O1 V1 K1 56.78(6) 2 1_455 ?
K1 V1 K1 96.28(2) . 1_455 ?
K1 V1 K1 96.28(2) 1_445 1_455 ?
O3 C1 O3 119.999(1) 2_545 . ?
O3 C1 O3 120.001(1) 2_545 3_655 ?
O3 C1 O3 119.999(1) . 3_655 ?
V1 O1 Co1 124.92(10) . 7_665 ?
V1 O1 Co1 127.34(11) . . ?
Co1 O1 Co1 89.28(7) 7_665 . ?
V1 O1 K1 92.71(8) . . ?
Co1 O1 K1 131.43(8) 7_665 . ?
Co1 O1 K1 89.84(6) . . ?
V1 O2 Co2 180.0 . . ?
V1 O2 K1 91.12(9) . 1_445 ?
Co2 O2 K1 88.88(9) . 1_445 ?
V1 O2 K1 91.12(9) . . ?
Co2 O2 K1 88.88(9) . . ?
K1 O2 K1 119.962(6) 1_445 . ?
V1 O2 K1 91.12(9) . 1_455 ?
Co2 O2 K1 88.88(9) . 1_455 ?
K1 O2 K1 119.962(6) 1_445 1_455 ?
K1 O2 K1 119.962(6) . 1_455 ?
C1 O3 Co2 123.2(2) . . ?
C1 O3 K1 120.33(12) . 1_445 ?
Co2 O3 K1 95.35(10) . 1_445 ?
C1 O3 K1 120.33(12) . 10_446 ?
Co2 O3 K1 95.35(10) . 10_446 ?
K1 O3 K1 95.67(10) 1_445 10_446 ?

_refine_diff_density_max         0.944
_refine_diff_density_min         -1.758
_refine_diff_density_rms         0.171

