#------------------------------------------------------------------------------
#$Date: 2021-04-05 16:50:17 +0200 (lun 05 de abr de 2021) $
#$Revision: 263763 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/65/7706568.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7706568
loop_
_publ_author_name
'Sahu, Pradip Kumar'
'Mondal, Arpan'
'Konar, Sanjit'
_publ_section_title
;
 A trapped hexaaqua CoII complex between the polyanionic sheets
 of decavanadate reveals high axial anisotropy and field induced SIM
 behaviour.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3825
_journal_page_last               3831
_journal_paper_doi               10.1039/d0dt04339g
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'Co H12 O6, H28 Na4 O42 V10, 4(H2 O)'
_chemical_formula_sum            'Co H48 Na4 O52 V10'
_chemical_formula_weight         1540.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-07-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-11 deposited with the CCDC.	2021-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                105.173(2)
_cell_angle_beta                 97.581(2)
_cell_angle_gamma                100.899(2)
_cell_formula_units_Z            1
_cell_length_a                   9.0156(6)
_cell_length_b                   11.2788(7)
_cell_length_c                   11.6948(8)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.34
_cell_volume                     1106.19(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      140.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23961
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.436
_diffrn_reflns_theta_min         2.344
_exptl_absorpt_coefficient_mu    2.549
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.313
_exptl_crystal_description       cubic
_exptl_crystal_F_000             765
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.55
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4549
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0374
_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)+(0.0259P)²+3.2096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0903
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3994
_reflns_number_total             4549
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04339g2.cif
_cod_data_source_block           ps_a
_cod_depositor_comments          'Adding full bibliography for 7706568.cif.'
_cod_database_code               7706568
_shelx_shelxl_version_number     2018/1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  {H23A,H23B} of O23, {H21A,H21B} of O21, {H24A,H24B} of O24, {H18A,H18B} of O18
 At 1.5 times of:
  {H26A,H26B} of O26, {H2A,H2B} of O2, {H25A,H25B} of O25, {H22A,H22B} of O22,
   {H1A,H1B} of O1, {H27A,H27B} of O27, {H19A,H19B} of O19, {H3A,H3B} of O3,
  {H20A,H20B} of O20
2. Restrained distances
 Na2-H19A \\sim Na2-H19B
 with sigma of 0.02
 Co1-H1A \\sim Co1-H1B
 with sigma of 0.02
3. Others
 Fixed Sof: O27(0.65) H27A(0.65) H27B(0.65) O26(0.35) H26A(0.35) H26B(0.35)
4.a Free rotating group:
 O25(H25A,H25B), O19(H19A,H19B), O1(H1A,H1B), O27(H27A,H27B), O26(H26A,H26B)
4.b Rotating group:
 O2(H2A,H2B), O3(H3A,H3B), O22(H22A,H22B), O20(H20A,H20B)
4.c Secondary CH2 refined with riding coordinates:
 O23(H23A,H23B), O21(H21A,H21B), O18(H18A,H18B), O24(H24A,H24B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Co1 Co 1.000000 0.500000 0.500000 0.01016(15) Uani 1 2 d DS T P . .
V2 V 0.68766(6) 0.55439(5) 0.02377(5) 0.00538(12) Uani 1 1 d . . . . .
V1 V 0.52716(6) 0.47454(5) 0.22488(5) 0.00713(13) Uani 1 1 d . . . . .
V3 V 0.45975(6) 0.73187(5) 0.00012(5) 0.00685(13) Uani 1 1 d . . . . .
V5 V 0.66135(6) 0.75659(5) 0.24623(5) 0.00916(13) Uani 1 1 d . . . . .
V4 V 0.31353(6) 0.65789(5) 0.20367(5) 0.00949(13) Uani 1 1 d . . . . .
Na3 Na 1.000000 1.000000 1.000000 0.0120(4) Uani 1 2 d S T P . .
Na2 Na 0.78942(16) 0.90724(13) 0.70538(12) 0.0162(3) Uani 1 1 d D . . . .
Na1 Na 1.000000 1.000000 0.500000 0.0180(4) Uani 1 2 d S T P . .
O10 O 0.6094(2) 0.64920(19) -0.07862(19) 0.0053(4) Uani 1 1 d . . . . .
O5 O 0.6706(2) 0.4333(2) 0.1099(2) 0.0073(4) Uani 1 1 d . . . . .
O8 O 0.7969(2) 0.6810(2) 0.1331(2) 0.0091(5) Uani 1 1 d . . . . .
O17 O 0.4956(2) 0.59058(19) 0.09877(19) 0.0066(4) Uani 1 1 d . . . . .
O9 O 0.8057(2) 0.4961(2) -0.0663(2) 0.0091(5) Uani 1 1 d . . . . .
O6 O 0.6724(3) 0.6212(2) 0.3077(2) 0.0112(5) Uani 1 1 d . . . . .
O4 O 0.5555(3) 0.3811(2) 0.3053(2) 0.0127(5) Uani 1 1 d . . . . .
O16 O 0.6101(3) 0.8313(2) 0.1239(2) 0.0091(5) Uani 1 1 d . . . . .
O11 O 0.4305(3) 0.8228(2) -0.0825(2) 0.0129(5) Uani 1 1 d . . . . .
O23 O 0.8403(3) 0.8103(2) 0.8586(2) 0.0133(5) Uani 1 1 d . . . . .
H23A H 0.896479 0.743108 0.835111 0.016 Uiso 1 1 calc R . . . .
H23B H 0.746439 0.777650 0.886898 0.016 Uiso 1 1 calc R . . . .
O12 O 0.3055(3) 0.7423(2) 0.0887(2) 0.0108(5) Uani 1 1 d . . . . .
O7 O 0.3676(3) 0.5333(2) 0.2727(2) 0.0105(5) Uani 1 1 d . . . . .
O14 O 0.4823(3) 0.7741(2) 0.2996(2) 0.0130(5) Uani 1 1 d . . . . .
O21 O 0.9288(3) 1.1187(2) 0.8674(2) 0.0130(5) Uani 1 1 d . . . . .
H21A H 1.017324 1.166956 0.843947 0.016 Uiso 1 1 calc R . . . .
H21B H 0.859004 1.173094 0.896444 0.016 Uiso 1 1 calc R . . . .
O2 O 0.9646(3) 0.6369(2) 0.4143(2) 0.0140(5) Uani 1 1 d . . . . .
H2A H 1.018396 0.634532 0.356015 0.021 Uiso 1 1 d GR . . . .
H2B H 0.868095 0.618129 0.375692 0.021 Uiso 1 1 d GR . . . .
O25 O 0.9582(3) 0.3599(2) 0.1407(2) 0.0168(5) Uani 1 1 d . . . . .
H25A H 0.870277 0.364720 0.103534 0.025 Uiso 1 1 d G . . . .
H25B H 1.026488 0.410851 0.119039 0.025 Uiso 1 1 d G . . . .
O3 O 0.8649(3) 0.3565(2) 0.3525(2) 0.0194(6) Uani 1 1 d . . . . .
H3A H 0.890309 0.368331 0.286311 0.029 Uiso 1 1 d GR . . . .
H3B H 0.769477 0.362393 0.347000 0.029 Uiso 1 1 d GR . . . .
O13 O 0.1726(3) 0.6888(2) 0.2692(2) 0.0169(5) Uani 1 1 d . . . . .
O22 O 1.1881(3) 0.9542(2) 0.8761(2) 0.0166(5) Uani 1 1 d . . . . .
H22A H 1.240548 0.903438 0.901120 0.025 Uiso 1 1 d GR . . . .
H22B H 1.259856 1.023848 0.886139 0.025 Uiso 1 1 d GR . . . .
O19 O 0.6439(3) 0.7136(2) 0.5556(2) 0.0191(6) Uani 1 1 d . . . . .
H19A H 0.558157 0.671481 0.566432 0.029 Uiso 1 1 d DG . . . .
H19B H 0.630254 0.702690 0.478171 0.029 Uiso 1 1 d DG . . . .
O1 O 0.8065(3) 0.5294(3) 0.5717(3) 0.0232(6) Uani 1 1 d . . . . .
H1A H 0.765114 0.494150 0.621383 0.035 Uiso 1 1 d DG . . . .
H1B H 0.760283 0.590128 0.569680 0.035 Uiso 1 1 d DG . . . .
O18 O 1.0142(3) 0.8696(2) 0.6328(2) 0.0184(5) Uani 1 1 d . . . . .
H18A H 1.004396 0.779751 0.589037 0.022 Uiso 1 1 calc R . . . .
H18B H 1.107853 0.901381 0.696780 0.022 Uiso 1 1 calc R . . . .
O24 O 0.8028(3) 1.0532(2) 0.5938(2) 0.0208(6) Uani 1 1 d . . . . .
H24A H 0.706232 1.038311 0.535416 0.025 Uiso 1 1 calc R . . . .
H24B H 0.830409 1.141710 0.646264 0.025 Uiso 1 1 calc R . . . .
O15 O 0.7923(3) 0.8667(2) 0.3413(2) 0.0178(5) Uani 1 1 d . . . . .
O20 O 0.5631(3) 0.9588(2) 0.7666(2) 0.0229(6) Uani 1 1 d . . . . .
H20A H 0.581863 1.039900 0.808541 0.034 Uiso 1 1 d GR . . . .
H20B H 0.534781 0.918559 0.818979 0.034 Uiso 1 1 d GR . . . .
O27 O 0.3835(8) 0.8540(8) 0.5339(6) 0.0614(18) Uani 0.65 1 d . . . A 1
H27A H 0.448944 0.823115 0.493600 0.092 Uiso 0.65 1 d G . . A 1
H27B H 0.432064 0.881338 0.608599 0.092 Uiso 0.65 1 d G . . A 1
O26 O 0.4695(14) 0.9391(11) 0.5169(10) 0.048(3) Uani 0.35 1 d . . . A -1
H26A H 0.501634 0.876751 0.474492 0.071 Uiso 0.35 1 d G . . A -1
H26B H 0.513733 0.950471 0.590983 0.071 Uiso 0.35 1 d G . . A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 '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'
Na Na 0.0362 0.0249 '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'
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 Co1 O2 180.0 . 2_766 ?
O3 Co1 O2 91.12(10) 2_766 2_766 ?
O3 Co1 O2 88.88(10) . 2_766 ?
O3 Co1 O2 88.88(10) 2_766 . ?
O3 Co1 O2 91.12(10) . . ?
O3 Co1 O3 180.0 2_766 . ?
O1 Co1 O2 85.92(10) 2_766 2_766 ?
O1 Co1 O2 85.92(10) . . ?
O1 Co1 O2 94.08(10) 2_766 . ?
O1 Co1 O2 94.08(10) . 2_766 ?
O1 Co1 O3 91.00(11) . . ?
O1 Co1 O3 90.99(11) 2_766 2_766 ?
O1 Co1 O3 89.00(11) . 2_766 ?
O1 Co1 O3 89.00(11) 2_766 . ?
O1 Co1 O1 180.0 2_766 . ?
O10 V2 O17 79.75(8) . 2_665 ?
O10 V2 O17 80.13(9) . . ?
O5 V2 O10 155.04(9) . . ?
O5 V2 O17 81.16(9) . . ?
O5 V2 O17 80.36(9) . 2_665 ?
O8 V2 O10 96.01(10) . . ?
O8 V2 O5 99.81(10) . . ?
O8 V2 O17 166.34(10) . 2_665 ?
O8 V2 O17 88.31(10) . . ?
O8 V2 O9 106.97(11) . . ?
O17 V2 O17 78.19(9) . 2_665 ?
O9 V2 O10 95.82(10) . . ?
O9 V2 O5 97.85(10) . . ?
O9 V2 O17 164.57(10) . . ?
O9 V2 O17 86.45(9) . 2_665 ?
O10 V1 O5 76.04(9) 2_665 . ?
O10 V1 O17 76.72(8) 2_665 . ?
O5 V1 O17 75.31(8) . . ?
O6 V1 O10 154.52(10) . 2_665 ?
O6 V1 O5 88.48(10) . . ?
O6 V1 O17 79.86(9) . . ?
O4 V1 O10 99.83(10) . 2_665 ?
O4 V1 O5 99.47(11) . . ?
O4 V1 O17 174.25(11) . . ?
O4 V1 O6 102.63(11) . . ?
O4 V1 O7 104.15(12) . . ?
O7 V1 O10 91.09(10) . 2_665 ?
O7 V1 O5 154.75(10) . . ?
O7 V1 O17 80.66(9) . . ?
O7 V1 O6 94.92(11) . . ?
O10 V3 O5 76.44(9) . 2_665 ?
O10 V3 O17 76.22(8) . . ?
O5 V3 O17 75.54(8) 2_665 . ?
O16 V3 O10 91.07(10) . . ?
O16 V3 O5 155.09(10) . 2_665 ?
O16 V3 O17 80.62(9) . . ?
O16 V3 O12 94.43(10) . . ?
O11 V3 O10 100.47(11) . . ?
O11 V3 O5 99.62(11) . 2_665 ?
O11 V3 O17 174.61(10) . . ?
O11 V3 O16 103.84(11) . . ?
O11 V3 O12 102.17(11) . . ?
O12 V3 O10 154.66(10) . . ?
O12 V3 O5 88.66(10) . 2_665 ?
O12 V3 O17 80.30(9) . . ?
O8 V5 O17 74.92(8) . . ?
O6 V5 O8 84.38(10) . . ?
O6 V5 O17 77.85(9) . . ?
O6 V5 O16 154.45(10) . . ?
O16 V5 O8 83.14(9) . . ?
O16 V5 O17 77.42(8) . . ?
O14 V5 O8 156.66(10) . . ?
O14 V5 O17 81.78(9) . . ?
O14 V5 O6 92.10(11) . . ?
O14 V5 O16 90.61(10) . . ?
O15 V5 O8 98.39(12) . . ?
O15 V5 O17 173.29(11) . . ?
O15 V5 O6 101.22(12) . . ?
O15 V5 O16 102.59(12) . . ?
O15 V5 O14 104.92(12) . . ?
O9 V4 O17 75.04(8) 2_665 . ?
O12 V4 O17 78.83(9) . . ?
O12 V4 O9 84.85(10) . 2_665 ?
O12 V4 O7 154.80(10) . . ?
O7 V4 O17 76.82(9) . . ?
O7 V4 O9 82.72(9) . 2_665 ?
O14 V4 O17 81.97(9) . . ?
O14 V4 O9 156.92(10) . 2_665 ?
O14 V4 O12 92.80(11) . . ?
O14 V4 O7 90.16(10) . . ?
O13 V4 O17 173.20(10) . . ?
O13 V4 O9 98.46(11) . 2_665 ?
O13 V4 O12 102.84(12) . . ?
O13 V4 O7 100.61(11) . . ?
O13 V4 O14 104.44(12) . . ?
O23 Na3 O23 180.00(11) . 2_777 ?
O23 Na3 O21 89.95(8) 2_777 2_777 ?
O23 Na3 O21 90.05(8) . 2_777 ?
O23 Na3 O21 89.95(8) . . ?
O23 Na3 O21 90.05(8) 2_777 . ?
O23 Na3 O22 83.41(8) 2_777 2_777 ?
O23 Na3 O22 96.59(8) . 2_777 ?
O23 Na3 O22 83.41(8) . . ?
O23 Na3 O22 96.59(8) 2_777 . ?
O21 Na3 O21 180.0 . 2_777 ?
O21 Na3 O22 85.09(8) . . ?
O21 Na3 O22 85.09(8) 2_777 2_777 ?
O21 Na3 O22 94.91(8) . 2_777 ?
O21 Na3 O22 94.91(8) 2_777 . ?
O22 Na3 O22 180.0 2_777 . ?
O23 Na2 O21 86.00(9) . . ?
O23 Na2 O19 94.96(10) . . ?
O23 Na2 O20 93.96(10) . . ?
O19 Na2 O21 176.32(10) . . ?
O18 Na2 O23 91.49(10) . . ?
O18 Na2 O21 94.80(9) . . ?
O18 Na2 O19 88.73(10) . . ?
O18 Na2 O20 174.39(11) . . ?
O24 Na2 O23 162.05(11) . . ?
O24 Na2 O21 77.25(9) . . ?
O24 Na2 O19 102.16(10) . . ?
O24 Na2 O18 83.62(10) . . ?
O24 Na2 O20 90.78(10) . . ?
O20 Na2 O21 84.24(10) . . ?
O20 Na2 O19 92.14(11) . . ?
O18 Na1 O18 180.0 2_776 . ?
O24 Na1 O18 83.71(9) 2_776 2_776 ?
O24 Na1 O18 83.71(9) . . ?
O24 Na1 O18 96.29(9) 2_776 . ?
O24 Na1 O18 96.29(9) . 2_776 ?
O24 Na1 O24 180.0 . 2_776 ?
O24 Na1 O15 83.18(9) . . ?
O24 Na1 O15 96.82(9) 2_776 . ?
O24 Na1 O15 96.82(9) . 2_776 ?
O24 Na1 O15 83.18(9) 2_776 2_776 ?
O15 Na1 O18 100.80(9) . . ?
O15 Na1 O18 79.20(9) . 2_776 ?
O15 Na1 O18 100.80(9) 2_776 2_776 ?
O15 Na1 O18 79.20(9) 2_776 . ?
O15 Na1 O15 180.0 . 2_776 ?
V2 O10 V1 107.67(10) . 2_665 ?
V2 O10 V3 107.39(10) . . ?
V3 O10 V1 101.12(9) . 2_665 ?
V2 O5 V1 107.64(10) . . ?
V2 O5 V3 108.92(10) . 2_665 ?
V3 O5 V1 98.95(9) 2_665 . ?
V2 O8 V5 109.16(11) . . ?
V2 O17 V2 101.81(9) . 2_665 ?
V2 O17 V1 93.20(8) . . ?
V2 O17 V1 92.98(8) 2_665 . ?
V2 O17 V3 93.35(8) . . ?
V2 O17 V3 92.74(8) 2_665 . ?
V2 O17 V5 87.54(8) . . ?
V2 O17 V5 170.64(11) 2_665 . ?
V2 O17 V4 170.60(11) . . ?
V2 O17 V4 87.58(8) 2_665 . ?
V1 O17 V3 170.25(11) . . ?
V1 O17 V5 86.66(7) . . ?
V1 O17 V4 86.64(8) . . ?
V3 O17 V5 86.41(7) . . ?
V3 O17 V4 85.72(7) . . ?
V5 O17 V4 83.07(7) . . ?
V2 O9 V4 110.86(11) . 2_665 ?
V1 O6 V5 114.31(11) . . ?
V3 O16 V5 114.75(11) . . ?
Na3 O23 H23A 112.9 . . ?
Na3 O23 H23B 112.9 . . ?
Na2 O23 Na3 94.30(9) . . ?
Na2 O23 H23A 112.9 . . ?
Na2 O23 H23B 112.9 . . ?
H23A O23 H23B 110.3 . . ?
V4 O12 V3 114.03(12) . . ?
V1 O7 V4 115.09(12) . . ?
V4 O14 V5 113.17(12) . . ?
Na3 O21 Na2 88.69(8) . . ?
Na3 O21 H21A 113.9 . . ?
Na3 O21 H21B 113.9 . . ?
Na2 O21 H21A 113.9 . . ?
Na2 O21 H21B 113.9 . . ?
H21A O21 H21B 111.1 . . ?
Co1 O2 H2A 110.4 . . ?
Co1 O2 H2B 110.1 . . ?
H2A O2 H2B 103.6 . . ?
H25A O25 H25B 104.5 . . ?
Co1 O3 H3A 109.4 . . ?
Co1 O3 H3B 109.4 . . ?
H3A O3 H3B 104.4 . . ?
Na3 O22 H22A 110.4 . . ?
Na3 O22 H22B 110.2 . . ?
H22A O22 H22B 103.6 . . ?
Na2 O19 H19A 121.2 . . ?
Na2 O19 H19B 123.9 . . ?
H19A O19 H19B 104.5 . . ?
Co1 O1 H1A 127.9 . . ?
Co1 O1 H1B 126.7 . . ?
H1A O1 H1B 104.5 . . ?
Na2 O18 Na1 94.20(9) . . ?
Na2 O18 H18A 112.9 . . ?
Na2 O18 H18B 112.9 . . ?
Na1 O18 H18A 112.9 . . ?
Na1 O18 H18B 112.9 . . ?
H18A O18 H18B 110.3 . . ?
Na2 O24 H24A 112.3 . . ?
Na2 O24 H24B 112.3 . . ?
Na1 O24 Na2 97.54(10) . . ?
Na1 O24 H24A 112.3 . . ?
Na1 O24 H24B 112.3 . . ?
H24A O24 H24B 109.9 . . ?
V5 O15 Na1 168.78(15) . . ?
Na2 O20 H20A 110.6 . . ?
Na2 O20 H20B 110.3 . . ?
H20A O20 H20B 103.5 . . ?
H27A O27 H27B 104.5 . . ?
O26 O27 H27A 71.8 . . ?
O26 O27 H27B 86.9 . . ?
O27 O26 H26A 81.4 . . ?
O27 O26 H26B 83.4 . . ?
H26A O26 H26B 104.5 . . ?
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
Co1 O2 2.098(2) 2_766 ?
Co1 O2 2.098(2) . ?
Co1 O3 2.078(2) . ?
Co1 O3 2.078(2) 2_766 ?
Co1 O1 2.077(3) 2_766 ?
Co1 O1 2.077(3) . ?
V2 O10 1.951(2) . ?
V2 O5 1.894(2) . ?
V2 O8 1.681(2) . ?
V2 O17 2.141(2) 2_665 ?
V2 O17 2.101(2) . ?
V2 O9 1.695(2) . ?
V1 O10 1.984(2) 2_665 ?
V1 O5 2.013(2) . ?
V1 O17 2.238(2) . ?
V1 O6 1.843(2) . ?
V1 O4 1.618(2) . ?
V1 O7 1.789(2) . ?
V3 O10 1.973(2) . ?
V3 O5 2.007(2) 2_665 ?
V3 O17 2.244(2) . ?
V3 O16 1.802(2) . ?
V3 O11 1.615(2) . ?
V3 O12 1.844(2) . ?
V5 O8 2.049(2) . ?
V5 O17 2.299(2) . ?
V5 O6 1.863(2) . ?
V5 O16 1.890(2) . ?
V5 O14 1.832(2) . ?
V5 O15 1.596(2) . ?
V4 O17 2.300(2) . ?
V4 O9 2.032(2) 2_665 ?
V4 O12 1.841(2) . ?
V4 O7 1.901(2) . ?
V4 O14 1.821(2) . ?
V4 O13 1.615(2) . ?
Na3 O23 2.396(2) 2_777 ?
Na3 O23 2.396(2) . ?
Na3 O21 2.400(2) 2_777 ?
Na3 O21 2.400(2) . ?
Na3 O22 2.415(2) 2_777 ?
Na3 O22 2.415(2) . ?
Na2 O23 2.370(3) . ?
Na2 O21 2.594(3) . ?
Na2 O19 2.422(3) . ?
Na2 O18 2.366(3) . ?
Na2 O24 2.350(3) . ?
Na2 O20 2.373(3) . ?
Na1 O18 2.409(3) . ?
Na1 O18 2.409(3) 2_776 ?
Na1 O24 2.301(3) 2_776 ?
Na1 O24 2.301(3) . ?
Na1 O15 2.402(2) . ?
Na1 O15 2.402(2) 2_776 ?
O23 H23A 0.9900 . ?
O23 H23B 0.9900 . ?
O21 H21A 0.9900 . ?
O21 H21B 0.9900 . ?
O2 H2A 0.8849 . ?
O2 H2B 0.8845 . ?
O25 H25A 0.8703 . ?
O25 H25B 0.8702 . ?
O3 H3A 0.8712 . ?
O3 H3B 0.8710 . ?
O22 H22A 0.8887 . ?
O22 H22B 0.8882 . ?
O19 H19A 0.8703 . ?
O19 H19B 0.8699 . ?
O1 H1A 0.8701 . ?
O1 H1B 0.8700 . ?
O18 H18A 0.9900 . ?
O18 H18B 0.9900 . ?
O24 H24A 0.9900 . ?
O24 H24B 0.9900 . ?
O20 H20A 0.8897 . ?
O20 H20B 0.8881 . ?
O27 H27A 0.8701 . ?
O27 H27B 0.8701 . ?
O27 O26 1.192(13) . ?
O26 H26A 0.8699 . ?
O26 H26B 0.8699 . ?
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
O10 V2 O5 V1 -55.6(3) . . . . ?
O10 V2 O5 V3 50.8(3) . . . 2_665 ?
O10 V2 O8 V5 82.13(11) . . . . ?
O10 V2 O9 V4 -81.59(11) . . . 2_665 ?
O10 V1 O6 V5 33.7(3) 2_665 . . . ?
O10 V1 O7 V4 -84.27(13) 2_665 . . . ?
O10 V3 O16 V5 -83.82(13) . . . . ?
O10 V3 O12 V4 31.7(3) . . . . ?
O5 V2 O8 V5 -78.49(12) . . . . ?
O5 V2 O9 V4 77.47(12) . . . 2_665 ?
O5 V1 O6 V5 85.64(13) . . . . ?
O5 V1 O7 V4 -26.0(3) . . . . ?
O5 V3 O16 V5 -24.9(3) 2_665 . . . ?
O5 V3 O12 V4 85.02(13) 2_665 . . . ?
O8 V2 O5 V1 72.94(12) . . . . ?
O8 V2 O5 V3 179.30(11) . . . 2_665 ?
O8 V2 O9 V4 -179.70(11) . . . 2_665 ?
O8 V5 O6 V1 -85.83(13) . . . . ?
O8 V5 O16 V3 83.87(13) . . . . ?
O8 V5 O14 V4 2.4(3) . . . . ?
O8 V5 O15 Na1 -79.5(8) . . . . ?
O17 V2 O5 V1 -13.78(9) . . . . ?
O17 V2 O5 V1 -93.20(10) 2_665 . . . ?
O17 V2 O5 V3 13.16(10) 2_665 . . 2_665 ?
O17 V2 O5 V3 92.57(11) . . . 2_665 ?
O17 V2 O8 V5 11.0(5) 2_665 . . . ?
O17 V2 O8 V5 2.24(11) . . . . ?
O17 V2 O9 V4 -2.28(11) 2_665 . . 2_665 ?
O17 V2 O9 V4 -7.7(4) . . . 2_665 ?
O17 V1 O6 V5 10.29(12) . . . . ?
O17 V1 O7 V4 -7.91(11) . . . . ?
O17 V3 O16 V5 -7.97(11) . . . . ?
O17 V3 O12 V4 9.46(11) . . . . ?
O17 V5 O6 V1 -10.09(12) . . . . ?
O17 V5 O16 V3 7.86(11) . . . . ?
O17 V5 O14 V4 -0.85(12) . . . . ?
O17 V4 O12 V3 -9.27(11) . . . . ?
O17 V4 O14 V5 0.85(12) . . . . ?
O9 V2 O5 V1 -178.22(11) . . . . ?
O9 V2 O5 V3 -71.87(12) . . . 2_665 ?
O9 V2 O8 V5 -179.89(10) . . . . ?
O9 V4 O12 V3 -85.00(13) 2_665 . . . ?
O9 V4 O14 V5 6.0(3) 2_665 . . . ?
O6 V1 O7 V4 70.95(13) . . . . ?
O6 V5 O16 V3 22.6(3) . . . . ?
O6 V5 O14 V4 -78.25(13) . . . . ?
O6 V5 O15 Na1 6.4(8) . . . . ?
O4 V1 O6 V5 -175.00(13) . . . . ?
O4 V1 O7 V4 175.31(12) . . . . ?
O16 V3 O12 V4 -70.23(13) . . . . ?
O16 V5 O6 V1 -24.8(3) . . . . ?
O16 V5 O14 V4 76.35(13) . . . . ?
O16 V5 O15 Na1 -164.2(8) . . . . ?
O11 V3 O16 V5 175.12(13) . . . . ?
O11 V3 O12 V4 -175.43(13) . . . . ?
O12 V3 O16 V5 71.43(13) . . . . ?
O12 V4 O14 V5 -77.45(13) . . . . ?
O7 V1 O6 V5 -69.29(14) . . . . ?
O7 V4 O12 V3 -24.4(3) . . . . ?
O7 V4 O14 V5 77.52(13) . . . . ?
O14 V5 O6 V1 71.04(14) . . . . ?
O14 V5 O16 V3 -73.58(13) . . . . ?
O14 V5 O15 Na1 101.7(8) . . . . ?
O14 V4 O12 V3 71.98(13) . . . . ?
O13 V4 O12 V3 177.48(13) . . . . ?
O13 V4 O14 V5 178.52(13) . . . . ?
O15 V5 O6 V1 176.70(14) . . . . ?
O15 V5 O16 V3 -179.02(14) . . . . ?
O15 V5 O14 V4 179.55(13) . . . . ?
