#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:40:51 +0100 (Tue 04 de Mar de 2025) $
#$Revision: 298180 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/98/7249826.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_7249826
loop_
_publ_author_name
'Kuzman, D.'
'Damjanović, V.'
'Cindrić, M.'
'Vrdoljak, V.'
_publ_section_title
;
 Aqueous solution as a playground of {MoO4}, {Mo4O12}, {Mo8O26},
 {Mo8V5O40} and {V7Mo2O27} species in the presence of carboxylic acids and
 [Co(C2O4)(NH3)4]+ or [Co(en)3]3+ cations
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1128
_journal_page_last               1138
_journal_paper_doi               10.1039/D4CE01187B
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'H12 Mo8 Na2 O33, 4(C2 H12 Co N4 O4), 6(H2 O)'
_chemical_formula_sum            'C8 H72 Co4 Mo8 N16 Na2 O55'
_chemical_formula_weight         2322.03
_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
_audit_creation_date             2025-01-07
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-01-07 deposited with the CCDC.	2025-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                106.856(2)
_cell_angle_beta                 93.852(2)
_cell_angle_gamma                96.451(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4465(3)
_cell_length_b                   10.7769(3)
_cell_length_c                   15.2702(4)
_cell_measurement_reflns_used    11692
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      75.9940
_cell_measurement_theta_min      4.4880
_cell_volume                     1470.20(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      170.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00 -11.00   0.50    1.00    --  -46.91  92.00 171.00  108
  2  ω     -8.00  20.00   0.50    1.00    --  -46.91  92.00 171.00   56
  3  ω     12.00  39.00   0.50    1.00    --   46.91 -92.00  59.00   54
  4  ω    -71.00 -46.00   0.50    4.00    --  -86.25  92.00 171.00   50
  5  ω   -134.00 -81.00   0.50    4.00    --  -86.25 -92.00  59.00  106
  6  ω     78.00 105.00   0.50    4.00    --  106.40 -92.00  59.00   54
  7  ω    -12.00  29.00   0.50    1.00    --  -46.91  19.00-150.00   82
  8  ω    -27.00  28.00   0.50    1.00    --  -46.91  19.00  90.00  110
  9  ω   -118.00 -73.00   0.50    1.00    --  -46.91-125.00-150.00   90
 10  ω   -113.00 -74.00   0.50    1.00    --  -46.91-125.00-180.00   78
 11  ω   -103.00 -74.00   0.50    1.00    --  -46.91-125.00 -90.00   58
 12  ω    -18.00   9.00   0.50    1.00    --   46.91 -57.00  30.00   54
 13  ω     14.00  61.00   0.50    1.00    --   46.91 -57.00  30.00   94
 14  ω    -43.00 -14.00   0.50    4.00    --  -86.25  38.00 -30.00   58
 15  ω    -43.00 -14.00   0.50    4.00    --  -86.25  38.00-180.00   58
 16  ω    -86.00 -13.00   0.50    4.00    --  -86.25 125.00-180.00  146
 17  ω    -42.00 -14.00   0.50    4.00    --  -86.25  38.00 -60.00   56
 18  ω    -43.00 -13.00   0.50    4.00    --  -86.25  38.00-150.00   60
 19  ω    -41.00 -13.00   0.50    4.00    --  -86.25  38.00   0.00   56
 20  ω     34.00  60.00   0.50    4.00    --  106.40-125.00  60.00   52
 21  ω     39.00  64.00   0.50    4.00    --  106.40 -57.00 150.00   50
 22  ω     49.00 101.00   0.50    4.00    --  106.40 -99.00 -30.00  104
 23  ω     53.00 111.00   0.50    4.00    --  106.40-125.00 -60.00  116
 24  ω     35.00  94.00   0.50    4.00    --  106.40 -99.00-180.00  118
 25  ω     94.00 176.00   0.50    4.00    --  106.40  19.00  90.00  164
 26  ω     35.00  66.00   0.50    4.00    --  106.40 -57.00  90.00   62
 27  ω     34.00  66.00   0.50    4.00    --  106.40 -57.00 -30.00   64
 28  ω     36.00  63.00   0.50    4.00    --  106.40 -57.00 -90.00   54
 29  ω     45.00 110.00   0.50    4.00    --  106.40-125.00-180.00  130
 30  ω     43.00  88.00   0.50    4.00    --  106.40 -77.00-150.00   90
 31  ω    127.00 155.00   0.50    4.00    --  106.40  57.00-150.00   56
 32  ω     39.00  82.00   0.50    4.00    --  106.40 -99.00  30.00   86
 33  ω    129.00 171.00   0.50    4.00    --  106.40  38.00 120.00   84
 34  ω     40.00 111.00   0.50    4.00    --  106.40-125.00 -30.00  142
 35  ω     34.00  66.00   0.50    4.00    --  106.40 -57.00  60.00   64
 36  ω     51.00  77.00   0.50    4.00    --  106.40-125.00  90.00   52
 37  ω    120.00 176.00   0.50    4.00    --  106.40  19.00 -30.00  112
 38  ω     43.00  90.00   0.50    4.00    --  106.40 -99.00-150.00   94
 39  ω     36.00  63.00   0.50    4.00    --  106.40 -77.00   0.00   54
 40  ω     94.00 160.00   0.50    4.00    --  106.40  19.00 -90.00  132
 41  ω     44.00  96.00   0.50    4.00    --  106.40 -77.00  60.00  104
 42  ω     83.00 111.00   0.50    4.00    --  106.40-125.00  60.00   56
 43  ω     80.00 111.00   0.50    4.00    --  106.40-125.00  90.00   62
 44  ω     97.00 131.00   0.50    4.00    --  106.40 125.00 -30.00   68
 45  ω    114.00 149.00   0.50    4.00    --  106.40  92.00 171.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17999
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.603
_diffrn_reflns_theta_min         3.041
_exptl_absorpt_coefficient_mu    23.462
_exptl_absorpt_correction_T_max  0.602
_exptl_absorpt_correction_T_min  0.247
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark pink'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.623
_exptl_crystal_description       plate
_exptl_crystal_F_000             1138
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.029
_refine_diff_density_max         1.005
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.00021(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         5927
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0340
_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)+(0.0637P)²+0.6935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0934
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5445
_reflns_number_total             5927
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01187b2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7249826--7249834.cif.'
_cod_original_cell_volume        1470.20(7)
_cod_database_code               7249826
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.549
_shelx_estimated_absorpt_t_min   0.259
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O7_$1-H1A_$1
 2.226 with sigma of 0.001
3.a Free rotating group:
 O3W(H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB), O6W(H6WA,H6WB)
3.b Rotating group:
 O2W(H2WA,H2WB)
3.c Secondary CH2 refined with riding coordinates:
 O1W(H1WA,H1WB)
3.d Idealised Me refined as rotating group:
 N5(H5A,H5B,H5C), N2(H2A,H2B,H2C), N8(H8A,H8B,H8C), N7(H7A,H7B,H7C), N6(H6A,
 H6B,H6C), N3(H3A,H3B,H3C), N4(H4A,H4B,H4C), N1(H1A,H1B,H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
Mo4 Mo -0.16062(3) 0.92426(3) 0.43957(2) 0.01695(10) Uani 1 1 d . . . . .
Mo1 Mo 0.36614(3) 0.84528(3) 0.46520(2) 0.01797(10) Uani 1 1 d . . . . .
Mo2 Mo 0.11062(3) 0.75929(3) 0.57802(2) 0.01946(10) Uani 1 1 d . . . . .
Mo3 Mo -0.12595(3) 0.95114(3) 0.65549(2) 0.02005(10) Uani 1 1 d . . . . .
Co2 Co 0.45272(7) 0.10128(6) 0.84984(4) 0.02178(15) Uani 1 1 d . . . . .
Co1 Co 0.01158(7) 0.50092(6) 0.78379(4) 0.02101(15) Uani 1 1 d . . . . .
O3 O 0.1819(3) 0.7287(3) 0.46103(19) 0.0205(5) Uani 1 1 d . . . . .
O8 O -0.0221(3) 0.8902(3) 0.52653(19) 0.0179(5) Uani 1 1 d . . . . .
O14 O -0.2601(3) 1.0548(3) 0.41262(19) 0.0195(5) Uani 1 1 d . . . . .
O6 O 0.0402(3) 0.8760(3) 0.68486(19) 0.0229(6) Uani 1 1 d . . . . .
O20 O 0.5817(3) 0.0173(3) 0.9102(2) 0.0280(6) Uani 1 1 d . . . . .
O11 O -0.2157(3) 1.0278(3) 0.57066(19) 0.0190(5) Uani 1 1 d . . . . .
O15 O 0.1439(4) 0.6597(3) 0.8210(2) 0.0288(7) Uani 1 1 d . . . . .
O13 O -0.0632(3) 0.8852(3) 0.3425(2) 0.0226(6) Uani 1 1 d . . . . .
O1 O 0.3888(3) 0.7805(3) 0.3510(2) 0.0255(6) Uani 1 1 d . . . . .
O21 O 0.8322(3) 0.2977(3) 0.9452(2) 0.0303(7) Uani 1 1 d . . . . .
O4 O 0.4605(3) 0.7585(3) 0.5210(2) 0.0276(6) Uani 1 1 d . . . . .
O2 O 0.500000 1.000000 0.500000 0.0238(8) Uani 1 2 d S . P . .
O22 O 0.8041(4) 0.0541(3) 0.9785(2) 0.0360(8) Uani 1 1 d . . . . .
O16 O 0.1529(4) 0.4299(3) 0.8431(2) 0.0313(7) Uani 1 1 d . . . . .
O19 O 0.6140(3) 0.2367(3) 0.8703(2) 0.0268(6) Uani 1 1 d . . . . .
O5 O 0.2421(3) 0.7079(3) 0.6377(2) 0.0285(6) Uani 1 1 d . . . . .
O3W O 0.4378(4) 0.4601(4) 0.6829(3) 0.0453(9) Uani 1 1 d G . . . .
H3WA H 0.505897 0.465731 0.725688 0.068 Uiso 1 1 d G U . . .
H3WB H 0.439331 0.384130 0.642897 0.068 Uiso 1 1 d G U . . .
O7 O -0.0289(3) 0.6337(3) 0.5500(2) 0.0282(6) Uani 1 1 d . . . . .
O18 O 0.3691(4) 0.4903(5) 0.9203(3) 0.0490(10) Uani 1 1 d . . . . .
O10 O -0.1540(4) 1.0535(3) 0.7605(2) 0.0323(7) Uani 1 1 d . . . . .
O4W O 0.6236(4) 0.4827(4) 0.8415(3) 0.0435(9) Uani 1 1 d G . . . .
H4WA H 0.612136 0.403058 0.845083 0.065 Uiso 1 1 d G U . . .
H4WB H 0.544716 0.504498 0.871410 0.065 Uiso 1 1 d G U . . .
N5 N 0.3414(4) 0.2020(4) 0.7917(3) 0.0317(8) Uani 1 1 d . . . . .
H5A H 0.386119 0.216902 0.743994 0.038 Uiso 1 1 calc R U . . .
H5B H 0.333209 0.279835 0.833501 0.038 Uiso 1 1 calc R U . . .
H5C H 0.252645 0.156518 0.770221 0.038 Uiso 1 1 calc R U . . .
O9 O -0.2495(4) 0.8159(3) 0.6387(2) 0.0306(7) Uani 1 1 d . . . . .
O2W O 0.5819(4) 0.7410(4) 0.7650(3) 0.0451(9) Uani 1 1 d . . . . .
H2WA H 0.514434 0.740400 0.801162 0.068 Uiso 1 1 d R U . . .
H2WB H 0.629689 0.802554 0.802752 0.068 Uiso 1 1 d R U . . .
N2 N -0.0703(4) 0.5584(4) 0.9010(3) 0.0325(8) Uani 1 1 d . . . . .
H2A H -0.152017 0.592609 0.892379 0.039 Uiso 1 1 calc R U . . .
H2B H -0.006057 0.620524 0.942467 0.039 Uiso 1 1 calc R U . . .
H2C H -0.090707 0.488839 0.922613 0.039 Uiso 1 1 calc R U . . .
N8 N 0.2942(4) -0.0381(4) 0.8325(3) 0.0311(8) Uani 1 1 d . . . . .
H8A H 0.257686 -0.066732 0.772291 0.037 Uiso 1 1 calc R U . . .
H8B H 0.224703 -0.007302 0.868047 0.037 Uiso 1 1 calc R U . . .
H8C H 0.325927 -0.105635 0.849020 0.037 Uiso 1 1 calc R U . . .
O17 O 0.3684(4) 0.7307(4) 0.8857(3) 0.0433(9) Uani 1 1 d . . . . .
N7 N 0.5107(4) 0.0085(4) 0.7312(3) 0.0280(8) Uani 1 1 d . . . . .
H7A H 0.433657 -0.013796 0.687889 0.034 Uiso 1 1 calc R U . . .
H7B H 0.545718 -0.065190 0.735117 0.034 Uiso 1 1 calc R U . . .
H7C H 0.579792 0.061149 0.715039 0.034 Uiso 1 1 calc R U . . .
N6 N 0.3915(5) 0.1902(4) 0.9699(3) 0.0336(9) Uani 1 1 d . . . . .
H6A H 0.299446 0.205547 0.962149 0.040 Uiso 1 1 calc R U . . .
H6B H 0.449444 0.267569 0.995728 0.040 Uiso 1 1 calc R U . . .
H6C H 0.397378 0.138594 1.007442 0.040 Uiso 1 1 calc R U . . .
N3 N 0.0990(4) 0.4493(4) 0.6683(3) 0.0292(8) Uani 1 1 d . . . . .
H3A H 0.029524 0.410056 0.620992 0.035 Uiso 1 1 calc R U . . .
H3B H 0.161775 0.392243 0.671742 0.035 Uiso 1 1 calc R U . . .
H3C H 0.146480 0.521486 0.658398 0.035 Uiso 1 1 calc R U . . .
N4 N -0.1041(5) 0.3319(4) 0.7508(3) 0.0380(9) Uani 1 1 d . . . . .
H4A H -0.062781 0.273187 0.708103 0.046 Uiso 1 1 calc R U . . .
H4B H -0.193167 0.337766 0.726936 0.046 Uiso 1 1 calc R U . . .
H4C H -0.111121 0.304850 0.801717 0.046 Uiso 1 1 calc R U . . .
C3 C 0.7226(5) 0.2193(4) 0.9183(3) 0.0234(8) Uani 1 1 d . . . . .
N1 N -0.1289(5) 0.5787(6) 0.7257(3) 0.0507(13) Uani 1 1 d . . . . .
H1A H -0.087414 0.613694 0.684560 0.061 Uiso 1 1 calc R U . . .
H1B H -0.161826 0.642858 0.769430 0.061 Uiso 1 1 calc R U . . .
H1C H -0.203303 0.516133 0.696016 0.061 Uiso 1 1 calc R U . . .
O12 O -0.2879(3) 0.7911(3) 0.4154(2) 0.0272(6) Uani 1 1 d . . . . .
O5W O 0.0809(5) 1.1391(6) 0.9049(4) 0.0690(14) Uani 1 1 d G . . . .
H5WA H 0.021622 1.124571 0.855784 0.104 Uiso 1 1 d G U . . .
H5WB H 0.026266 1.143448 0.949044 0.104 Uiso 1 1 d G U . . .
C4 C 0.7048(5) 0.0869(4) 0.9390(3) 0.0266(9) Uani 1 1 d . . . . .
C1 C 0.2622(5) 0.6469(5) 0.8613(3) 0.0307(10) Uani 1 1 d . . . . .
C2 C 0.2646(5) 0.5126(5) 0.8781(3) 0.0317(10) Uani 1 1 d . . . . .
O6W O 0.8924(8) -0.1779(5) 0.8791(6) 0.092(2) Uani 1 1 d G . . . .
H6WA H 0.960640 -0.174728 0.843960 0.138 Uiso 1 1 d G U . . .
H6WB H 0.906672 -0.092207 0.894661 0.138 Uiso 1 1 d G U . . .
Na1 Na 0.4912(3) 0.6235(2) 0.61293(14) 0.0489(6) Uani 1 1 d . . . . .
O1W O 0.6710(5) 0.5276(6) 0.5232(3) 0.0787(17) Uani 1 1 d . . . . .
H1WA H 0.728324 0.479027 0.555029 0.118 Uiso 1 1 calc R U . . .
H1WB H 0.735351 0.593462 0.505643 0.118 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.0269
0 -1 1 0.0269
1 0 0 0.0324
-1 0 0 0.0324
0 0 1 0.0145
0 0 -1 0.0145
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
O8 Mo4 Mo3 87.23(6) 2_576 . ?
O8 Mo4 Mo3 42.65(8) . . ?
O8 Mo4 O8 76.66(11) . 2_576 ?
O8 Mo4 O11 75.43(11) . . ?
O14 Mo4 Mo3 112.83(8) . . ?
O14 Mo4 O8 144.51(12) . . ?
O14 Mo4 O8 76.99(11) . 2_576 ?
O14 Mo4 O11 77.64(11) . . ?
O11 Mo4 Mo3 35.31(7) . . ?
O11 Mo4 O8 81.77(10) . 2_576 ?
O13 Mo4 Mo3 140.16(9) . . ?
O13 Mo4 O8 77.52(11) . 2_576 ?
O13 Mo4 O8 97.67(13) . . ?
O13 Mo4 O14 99.39(13) . . ?
O13 Mo4 O11 159.19(12) . . ?
O12 Mo4 Mo3 92.68(11) . . ?
O12 Mo4 O8 102.62(13) . . ?
O12 Mo4 O8 179.03(12) . 2_576 ?
O12 Mo4 O14 103.93(14) . . ?
O12 Mo4 O11 98.71(13) . . ?
O12 Mo4 O13 101.97(15) . . ?
O3 Mo1 O14 73.78(11) . 2_576 ?
O3 Mo1 O11 82.16(11) . 2_576 ?
O11 Mo1 O14 69.08(10) 2_576 2_576 ?
O1 Mo1 O3 95.67(13) . . ?
O1 Mo1 O14 157.77(12) . 2_576 ?
O1 Mo1 O11 90.41(12) . 2_576 ?
O1 Mo1 O2 101.88(10) . . ?
O4 Mo1 O3 91.50(13) . . ?
O4 Mo1 O14 95.07(13) . 2_576 ?
O4 Mo1 O11 164.00(13) . 2_576 ?
O4 Mo1 O1 104.88(15) . . ?
O4 Mo1 O2 96.82(11) . . ?
O2 Mo1 O3 157.88(8) . . ?
O2 Mo1 O14 85.06(7) . 2_576 ?
O2 Mo1 O11 84.34(7) . 2_576 ?
O3 Mo2 O8 83.55(11) . . ?
O3 Mo2 O14 74.65(11) . 2_576 ?
O3 Mo2 O6 150.55(12) . . ?
O8 Mo2 O14 73.20(10) . 2_576 ?
O6 Mo2 O8 72.48(10) . . ?
O6 Mo2 O14 82.08(12) . 2_576 ?
O5 Mo2 O3 100.77(14) . . ?
O5 Mo2 O8 161.35(14) . . ?
O5 Mo2 O14 90.32(13) . 2_576 ?
O5 Mo2 O6 97.11(14) . . ?
O7 Mo2 O3 98.89(14) . . ?
O7 Mo2 O8 92.08(12) . . ?
O7 Mo2 O14 164.35(12) . 2_576 ?
O7 Mo2 O6 98.83(14) . . ?
O7 Mo2 O5 105.01(15) . . ?
O8 Mo3 Mo4 36.34(7) . . ?
O8 Mo3 O13 70.83(10) . 2_576 ?
O6 Mo3 Mo4 109.94(8) . . ?
O6 Mo3 O8 73.79(11) . . ?
O6 Mo3 O13 77.78(12) . 2_576 ?
O11 Mo3 Mo4 39.53(8) . . ?
O11 Mo3 O8 73.40(11) . . ?
O11 Mo3 O6 145.24(12) . . ?
O11 Mo3 O13 80.93(11) . 2_576 ?
O13 Mo3 Mo4 82.36(7) 2_576 . ?
O10 Mo3 Mo4 141.44(11) . . ?
O10 Mo3 O8 156.14(14) . . ?
O10 Mo3 O6 102.83(14) . . ?
O10 Mo3 O11 102.46(13) . . ?
O10 Mo3 O13 85.33(14) . 2_576 ?
O9 Mo3 Mo4 91.24(11) . . ?
O9 Mo3 O8 99.51(14) . . ?
O9 Mo3 O6 97.41(14) . . ?
O9 Mo3 O11 99.00(13) . . ?
O9 Mo3 O13 170.02(14) . 2_576 ?
O9 Mo3 O10 104.35(17) . . ?
O20 Co2 N5 173.36(17) . . ?
O20 Co2 N8 93.18(16) . . ?
O20 Co2 N7 90.00(15) . . ?
O20 Co2 N6 89.40(16) . . ?
O19 Co2 O20 84.61(13) . . ?
O19 Co2 N5 88.75(15) . . ?
O19 Co2 N8 177.74(15) . . ?
O19 Co2 N7 91.20(15) . . ?
O19 Co2 N6 90.24(16) . . ?
N5 Co2 N8 93.45(18) . . ?
N5 Co2 N7 90.29(18) . . ?
N5 Co2 N6 90.49(18) . . ?
N8 Co2 N7 89.28(17) . . ?
N8 Co2 N6 89.24(18) . . ?
N7 Co2 N6 178.37(18) . . ?
O15 Co1 N2 89.08(16) . . ?
O15 Co1 N3 88.74(16) . . ?
O15 Co1 N4 173.49(17) . . ?
O15 Co1 N1 92.5(2) . . ?
O16 Co1 O15 85.71(14) . . ?
O16 Co1 N2 88.82(16) . . ?
O16 Co1 N3 90.80(16) . . ?
O16 Co1 N4 87.88(18) . . ?
O16 Co1 N1 178.1(2) . . ?
N3 Co1 N2 177.82(18) . . ?
N4 Co1 N2 91.92(18) . . ?
N4 Co1 N3 90.21(18) . . ?
N4 Co1 N1 93.9(2) . . ?
N1 Co1 N2 90.58(19) . . ?
N1 Co1 N3 89.74(18) . . ?
Mo2 O3 Mo1 112.63(14) . . ?
Mo4 O8 Mo4 103.34(11) . 2_576 ?
Mo4 O8 Mo2 153.20(15) . . ?
Mo4 O8 Mo3 101.01(12) . . ?
Mo2 O8 Mo4 96.77(10) . 2_576 ?
Mo3 O8 Mo4 97.57(10) . 2_576 ?
Mo3 O8 Mo2 93.61(10) . . ?
Mo4 O14 Mo1 109.53(12) . 2_576 ?
Mo4 O14 Mo2 112.39(13) . 2_576 ?
Mo1 O14 Mo2 92.62(10) 2_576 2_576 ?
Mo3 O6 Mo2 114.17(14) . . ?
C4 O20 Co2 112.9(3) . . ?
Mo4 O11 Mo1 102.01(11) . 2_576 ?
Mo3 O11 Mo4 105.16(12) . . ?
Mo3 O11 Mo1 152.28(15) . 2_576 ?
C1 O15 Co1 112.5(3) . . ?
Mo4 O13 Mo3 113.99(14) . 2_576 ?
Mo1 O4 Na1 155.67(19) . . ?
Mo1 O2 Mo1 180.0 2_676 . ?
C2 O16 Co1 112.6(3) . . ?
C3 O19 Co2 113.6(3) . . ?
Mo2 O5 Na1 139.00(16) . . ?
H3WA O3W H3WB 104.4 . . ?
Na1 O3W H3WA 109.8 . . ?
Na1 O3W H3WB 108.9 . . ?
H4WA O4W H4WB 93.6 . . ?
Co2 N5 H5A 109.5 . . ?
Co2 N5 H5B 109.5 . . ?
Co2 N5 H5C 109.5 . . ?
H5A N5 H5B 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
Mo3 O9 Na1 167.39(17) . 1_455 ?
H2WA O2W H2WB 91.9 . . ?
Na1 O2W H2WA 109.7 . . ?
Na1 O2W H2WB 152.1 . . ?
Co1 N2 H2A 109.5 . . ?
Co1 N2 H2B 109.5 . . ?
Co1 N2 H2C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
Co2 N8 H8A 109.5 . . ?
Co2 N8 H8B 109.5 . . ?
Co2 N8 H8C 109.5 . . ?
H8A N8 H8B 109.5 . . ?
H8A N8 H8C 109.5 . . ?
H8B N8 H8C 109.5 . . ?
Co2 N7 H7A 109.5 . . ?
Co2 N7 H7B 109.5 . . ?
Co2 N7 H7C 109.5 . . ?
H7A N7 H7B 109.5 . . ?
H7A N7 H7C 109.5 . . ?
H7B N7 H7C 109.5 . . ?
Co2 N6 H6A 109.5 . . ?
Co2 N6 H6B 109.5 . . ?
Co2 N6 H6C 109.5 . . ?
H6A N6 H6B 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
Co1 N3 H3A 109.5 . . ?
Co1 N3 H3B 109.5 . . ?
Co1 N3 H3C 109.5 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
Co1 N4 H4A 109.5 . . ?
Co1 N4 H4B 109.5 . . ?
Co1 N4 H4C 109.5 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
O21 C3 O19 124.6(4) . . ?
O21 C3 C4 121.7(4) . . ?
O19 C3 C4 113.7(4) . . ?
Co1 N1 H1A 109.5 . . ?
Co1 N1 H1B 109.5 . . ?
Co1 N1 H1C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
H5WA O5W H5WB 104.5 . . ?
O20 C4 C3 114.8(4) . . ?
O22 C4 O20 124.9(4) . . ?
O22 C4 C3 120.3(4) . . ?
O15 C1 C2 114.3(4) . . ?
O17 C1 O15 125.4(5) . . ?
O17 C1 C2 120.3(5) . . ?
O16 C2 C1 114.6(4) . . ?
O18 C2 O16 124.7(5) . . ?
O18 C2 C1 120.7(5) . . ?
H6WA O6W H6WB 85.5 . . ?
O4 Na1 O5 72.02(12) . . ?
O4 Na1 O3W 159.49(18) . . ?
O4 Na1 O9 70.06(12) . 1_655 ?
O4 Na1 O2W 112.68(16) . . ?
O4 Na1 Na1 82.51(11) . 2_666 ?
O4 Na1 O1W 91.0(2) . . ?
O4 Na1 O1W 78.0(2) . 2_666 ?
O5 Na1 O9 119.01(12) . 1_655 ?
O5 Na1 Na1 115.32(13) . 2_666 ?
O3W Na1 O5 93.09(15) . . ?
O3W Na1 O9 130.40(15) . 1_655 ?
O3W Na1 O2W 80.89(15) . . ?
O3W Na1 Na1 91.72(14) . 2_666 ?
O3W Na1 O1W 85.0(2) . 2_666 ?
O3W Na1 O1W 97.9(2) . . ?
O9 Na1 Na1 104.96(12) 1_655 2_666 ?
O2W Na1 O5 91.34(14) . . ?
O2W Na1 O9 63.02(13) . 1_655 ?
O2W Na1 Na1 152.78(16) . 2_666 ?
O2W Na1 O1W 161.16(19) . 2_666 ?
O2W Na1 O1W 112.69(18) . . ?
O1W Na1 O5 154.81(18) . . ?
O1W Na1 O5 76.92(16) 2_666 . ?
O1W Na1 O9 69.35(16) . 1_655 ?
O1W Na1 O9 135.64(17) 2_666 1_655 ?
O1W Na1 Na1 39.43(11) 2_666 2_666 ?
O1W Na1 Na1 42.10(11) . 2_666 ?
O1W Na1 O1W 81.53(17) . 2_666 ?
Na1 O1W Na1 98.47(17) . 2_666 ?
Na1 O1W H1WA 112.1 2_666 . ?
Na1 O1W H1WA 112.1 . . ?
Na1 O1W H1WB 112.1 . . ?
Na1 O1W H1WB 112.1 2_666 . ?
H1WA O1W H1WB 109.7 . . ?
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
Mo4 Mo3 3.2158(4) . ?
Mo4 O8 1.941(3) . ?
Mo4 O8 2.398(3) 2_576 ?
Mo4 O14 1.901(3) . ?
Mo4 O11 2.121(3) . ?
Mo4 O13 1.769(3) . ?
Mo4 O12 1.699(3) . ?
Mo1 O3 2.015(3) . ?
Mo1 O14 2.230(3) 2_576 ?
Mo1 O11 2.227(3) 2_576 ?
Mo1 O1 1.718(3) . ?
Mo1 O4 1.715(3) . ?
Mo1 O2 1.8931(3) . ?
Mo2 O3 1.903(3) . ?
Mo2 O8 2.255(3) . ?
Mo2 O14 2.280(3) 2_576 ?
Mo2 O6 1.957(3) . ?
Mo2 O5 1.724(3) . ?
Mo2 O7 1.715(3) . ?
Mo3 O8 2.220(3) . ?
Mo3 O6 1.929(3) . ?
Mo3 O11 1.926(3) . ?
Mo3 O13 2.357(3) 2_576 ?
Mo3 O10 1.719(3) . ?
Mo3 O9 1.707(3) . ?
Co2 O20 1.932(3) . ?
Co2 O19 1.929(3) . ?
Co2 N5 1.940(4) . ?
Co2 N8 1.944(4) . ?
Co2 N7 1.946(4) . ?
Co2 N6 1.965(4) . ?
Co1 O15 1.917(3) . ?
Co1 O16 1.913(3) . ?
Co1 N2 1.958(4) . ?
Co1 N3 1.958(4) . ?
Co1 N4 1.927(4) . ?
Co1 N1 1.943(4) . ?
O20 C4 1.286(6) . ?
O15 C1 1.280(6) . ?
O21 C3 1.225(5) . ?
O4 Na1 2.323(3) . ?
O22 C4 1.221(6) . ?
O16 C2 1.276(6) . ?
O19 C3 1.283(5) . ?
O5 Na1 2.629(4) . ?
O3W H3WA 0.8698 . ?
O3W H3WB 0.8700 . ?
O3W Na1 2.337(4) . ?
O18 C2 1.227(6) . ?
O4W H4WA 0.8703 . ?
O4W H4WB 0.9172 . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 H5C 0.9100 . ?
O9 Na1 2.951(4) 1_455 ?
O2W H2WA 0.8720 . ?
O2W H2WB 0.8074 . ?
O2W Na1 2.348(5) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N8 H8A 0.9100 . ?
N8 H8B 0.9100 . ?
N8 H8C 0.9100 . ?
O17 C1 1.230(6) . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N7 H7C 0.9100 . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 H6C 0.9100 . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
C3 C4 1.542(6) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
O5W H5WA 0.8698 . ?
O5W H5WB 0.8698 . ?
C1 C2 1.544(7) . ?
O6W H6WA 0.8702 . ?
O6W H6WB 0.8765 . ?
Na1 Na1 3.723(4) 2_666 ?
Na1 O1W 2.524(5) 2_666 ?
Na1 O1W 2.391(5) . ?
O1W H1WA 0.9900 . ?
O1W H1WB 0.9900 . ?
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
Mo4 Mo3 O9 Na1 -85.1(8) . . . 1_455 ?
Mo3 Mo4 O13 Mo3 -72.17(18) . . . 2_576 ?
Co2 O20 C4 O22 -179.4(4) . . . . ?
Co2 O20 C4 C3 -0.7(4) . . . . ?
Co2 O19 C3 O21 -174.4(3) . . . . ?
Co2 O19 C3 C4 6.5(4) . . . . ?
Co1 O15 C1 O17 174.3(4) . . . . ?
Co1 O15 C1 C2 -5.3(5) . . . . ?
Co1 O16 C2 O18 179.4(4) . . . . ?
Co1 O16 C2 C1 -2.3(5) . . . . ?
O3 Mo1 O4 Na1 -24.6(5) . . . . ?
O3 Mo2 O5 Na1 4.6(3) . . . . ?
O8 Mo4 O13 Mo3 -76.64(15) . . . 2_576 ?
O8 Mo4 O13 Mo3 -2.19(11) 2_576 . . 2_576 ?
O8 Mo2 O5 Na1 -97.3(4) . . . . ?
O8 Mo3 O9 Na1 -120.7(8) . . . 1_455 ?
O14 Mo4 O13 Mo3 72.13(15) . . . 2_576 ?
O14 Mo1 O4 Na1 49.2(5) 2_576 . . . ?
O14 Mo2 O5 Na1 -69.8(3) 2_576 . . . ?
O6 Mo2 O5 Na1 -151.9(3) . . . . ?
O6 Mo3 O9 Na1 164.6(8) . . . 1_455 ?
O11 Mo4 O13 Mo3 -7.8(4) . . . 2_576 ?
O11 Mo1 O4 Na1 41.6(8) 2_576 . . . ?
O11 Mo3 O9 Na1 -46.2(8) . . . 1_455 ?
O15 C1 C2 O16 5.2(6) . . . . ?
O15 C1 C2 O18 -176.4(4) . . . . ?
O1 Mo1 O4 Na1 -120.9(5) . . . . ?
O21 C3 C4 O20 176.9(4) . . . . ?
O21 C3 C4 O22 -4.4(6) . . . . ?
O2 Mo1 O4 Na1 134.8(5) . . . . ?
O19 C3 C4 O20 -4.0(5) . . . . ?
O19 C3 C4 O22 174.8(4) . . . . ?
O7 Mo2 O5 Na1 107.0(3) . . . . ?
O10 Mo3 O9 Na1 59.3(8) . . . 1_455 ?
O17 C1 C2 O16 -174.4(4) . . . . ?
O17 C1 C2 O18 4.0(7) . . . . ?
O12 Mo4 O13 Mo3 178.65(14) . . . 2_576 ?
