#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:40:51 +0100 (Tue 04 de Mar de 2025) $
#$Revision: 298180 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/98/7249827.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_7249827
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         'Mo8 O26, 4(C2 H12 Co N4 O4), 9(H2O)'
_chemical_formula_sum            'C8 H66 Co4 Mo8 N16 O51'
_chemical_formula_weight         2206.00
_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   geom
_audit_creation_date             2024-11-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-11-22 deposited with the CCDC.	2025-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                108.216(2)
_cell_angle_beta                 94.540(2)
_cell_angle_gamma                103.045(2)
_cell_formula_units_Z            1
_cell_length_a                   7.9160(2)
_cell_length_b                   12.5833(3)
_cell_length_c                   15.4115(3)
_cell_measurement_reflns_used    25534
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      79.6790
_cell_measurement_theta_min      3.8340
_cell_volume                     1401.85(6)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     43.00 110.00   0.50    0.30    --  113.25-125.00  30.00  134
  2  ω     42.00 111.00   0.50    0.30    --  113.25-125.00 150.00  138
  3  ω     25.00  51.00   0.50    0.30    --   48.02  77.00   0.00   52
  4  ω     25.00  51.00   0.50    0.30    --   48.02  77.00  60.00   52
  5  ω     37.00  63.00   0.50    0.30    --   48.02  77.00  90.00   52
  6  ω     60.00 111.00   0.50    0.30    --  113.25-125.00  60.00  102
  7  ω     44.00 111.00   0.50    0.30    --  113.25-125.00   0.00  134
  8  ω     77.00 111.00   0.50    0.30    --  113.25-125.00  90.00   68
  9  ω     43.00 111.00   0.50    0.30    --  113.25-125.00 -90.00  136
 10  ω     80.00 105.00   0.50    0.30    --  113.25-100.00-150.48   50
 11  ω     77.00 111.00   0.50    0.30    --  113.25-125.00-180.00   68
 12  ω     45.00  72.00   0.50    0.30    --  113.25-125.00-180.00   54
 13  ω     44.00  69.00   0.50    0.30    --  113.25-100.00-150.48   50
 14  ω     50.00  96.00   0.50    0.30    --  113.25 -95.00-150.00   92
 15  ω     81.00 106.00   0.50    0.30    --  113.25 -95.00 -90.00   50
 16  ω     45.00  70.00   0.50    0.30    --  113.25 -95.00 -90.00   50
 17  ω     75.00 111.00   0.50    0.30    --  113.25-125.00 -60.00   72
 18  ω     81.00 106.00   0.50    0.30    --  113.25 -95.00  60.00   50
 19  ω     55.00  80.00   0.50    0.30    --  113.25 -95.00  60.00   50
 20  ω     60.00  86.00   0.50    0.30    --  113.25 -86.00  93.00   52
 21  ω     47.00  72.00   0.50    0.30    --  113.25-125.00  90.00   50
 22  ω     60.00 102.00   0.50    0.30    --  113.25 -95.00 150.00   84
 23  ω     -2.00  61.00   0.50    0.30    --   48.02 -86.00  93.00  126
 24  ω     42.00  67.00   0.50    0.30    --  113.25 -61.00 -60.00   50
 25  ω     45.00  70.00   0.50    0.30    --  113.25 -77.00-120.00   50
 26  ω    133.00 178.00   0.50    0.30    --  113.25  86.00-148.00   90
 27  ω     44.00  86.00   0.50    0.30    --  113.25 -77.00 -90.00   84
 28  ω     80.00 105.00   0.50    0.30    --  113.25 -77.00  30.00   50
 29  ω     44.00  74.00   0.50    0.30    --  113.25 -77.00 150.00   60
 30  ω     42.00  71.00   0.50    0.30    --  113.25 -61.00  30.00   58
 31  ω     46.00  71.00   0.50    0.30    --  113.25 -61.00-180.00   50
 32  ω    114.00 150.00   0.50    0.30    --  113.25 125.00 150.00   72
 33  ω    124.00 164.00   0.50    0.30    --  113.25  45.00 -60.00   80
 34  ω    142.00 174.00   0.50    0.30    --  113.25  77.00-150.00   64
 35  ω     32.00  80.00   0.50    0.30    --   54.00  77.00-118.30   96
 36  ω     94.00 133.00   0.50    0.30    --  113.25  77.00-150.00   78
 37  ω     91.00 174.00   0.50    0.30    --  113.25  77.00 -60.00  166
 38  ω    139.00 175.00   0.50    0.30    --  113.25  77.00 -30.00   72
 39  ω    152.00 177.00   0.50    0.30    --  113.25  77.00  60.00   50
 40  ω     95.00 145.00   0.50    0.30    --  113.25  77.00  90.00  100
 41  ω     91.00 133.00   0.50    0.30    --  113.25  77.00 120.00   84
 42  ω     95.00 142.00   0.50    0.30    --  113.25  77.00  60.00   94
 43  ω     92.00 118.00   0.50    0.30    --  113.25  77.00  30.00   52
 44  ω     91.00 117.00   0.50    0.30    --  113.25  77.00   0.00   52
 45  ω     98.00 133.00   0.50    0.30    --  113.25  77.00 -30.00   70
 46  ω     91.00 159.00   0.50    0.30    --  113.25  77.00-120.00  136
 47  ω    128.00 153.00   0.50    0.30    --  113.25  77.00   0.00   50
 48  ω    130.00 155.00   0.50    0.30    --  113.25  77.00  30.00   50
 49  ω     52.00  80.00   0.50    0.30    --   74.00  76.00 131.70   56
 50  ω     91.00 123.00   0.50    0.30    --  113.25  77.00 150.00   64
 51  ω    129.00 170.00   0.50    0.30    --  113.25  77.00 150.00   82
 52  ω    113.00 139.00   0.50    0.30    --   74.00  76.00 131.70   52
 53  ω     76.00 102.00   0.50    0.30    --   54.00  76.00  32.81   52
 54  ω     36.00  61.00   0.50    0.30    --   58.00  76.00  67.01   50
 55  ω     32.00  57.00   0.50    0.30    --   54.00  76.00  32.81   50
 56  ω     37.00  62.00   0.50    0.30    --   58.00  74.00 -30.59   50
 57  ω     36.00  62.00   0.50    0.30    --   58.00  75.00 -87.36   52
 58  ω     32.00  57.00   0.50    0.30    --   54.00  76.00-168.18   50
 59  ω     45.00  71.00   0.50    0.30    --   66.00  75.00-155.69   52
 60  ω     45.00  70.00   0.50    0.30    --   66.00  73.00-126.56   50
 61  ω     49.00  75.00   0.50    0.30    --   70.00  74.00-175.31   52
 62  ω     94.00 120.00   0.50    0.30    --   70.00  74.00-175.31   52
 63  ω    101.00 165.00   0.50    0.30    --  113.25  61.00  60.00  128
 64  ω    139.00 175.00   0.50    0.30    --  113.25  61.00 150.00   72
 65  ω     99.00 134.00   0.50    0.30    --  113.25  61.00 150.00   70
 66  ω     45.00  90.00   0.50    0.30    --   66.00  73.00 117.78   90
 67  ω    101.00 176.00   0.50    0.30    --  113.25  61.00  90.00  150
 68  ω     97.00 122.00   0.50    0.30    --  113.25  61.00 -60.00   50
 69  ω    103.00 159.00   0.50    0.30    --  113.25  61.00 -30.00  112
 70  ω    153.00 178.00   0.50    0.30    --  113.25  61.00 -60.00   50
 71  ω     98.00 176.00   0.50    0.30    --  113.25  61.00 -90.00  156
 72  ω     99.00 140.00   0.50    0.30    --  113.25  61.00-150.00   82
 73  ω    102.00 138.00   0.50    0.30    --  113.25  61.00-120.00   72
 74  ω     99.00 129.00   0.50    0.30    --  113.25  61.00-180.00   60
 75  ω    135.00 175.00   0.50    0.30    --  113.25  61.00-180.00   80
 76  ω    104.00 167.00   0.50    0.30    --  113.25  45.00-150.00  126
 77  ω     97.00 174.00   0.50    0.30    --  113.25  61.00   0.00  154
 78  ω    102.00 175.00   0.50    0.30    --  113.25  61.00  30.00  146
 79  ω    101.00 172.00   0.50    0.30    --  113.25  61.00 120.00  142
 80  ω     17.00  42.00   0.50    0.30    --   46.00  90.00 148.62   50
 81  ω     14.00  39.00   0.50    0.30    --   42.00  89.00 179.04   50
 82  ω      2.00  27.00   0.50    0.30    --   26.00  81.00 170.72   50
 83  ω     -3.00  22.00   0.50    0.30    --   30.00  98.00  62.53   50
 84  ω     15.00  41.00   0.50    0.30    --   42.00  87.00 -89.74   52
 85  ω    -10.00  18.00   0.50    0.30    --   22.00  99.00-125.02   56
 86  ω    -55.00 -30.00   0.50    0.30    --   10.00 154.00 -46.37   50
 87  ω    -75.00  25.00   0.50    0.30    --  -48.02  86.00-148.00  200
 88  ω    -93.00 -68.00   0.50    0.30    --  -91.75  86.00-148.00   50
 89  ω    -51.00 -22.00   0.50    0.30    --  -91.75  45.00-150.00   58
 90  ω    -51.00 -21.00   0.50    0.30    --  -91.75  45.00  30.00   60
 91  ω    -43.00  22.00   0.50    0.30    --  -48.02  38.00 150.00  130
 92  ω    -92.00 -37.00   0.50    0.30    --  -48.02 -19.00  30.00  110
 93  ω    -73.00 -38.00   0.50    0.30    --  -48.02 -38.00 150.00   70
 94  ω    -61.00 -35.00   0.50    0.30    --  -48.02 -38.00   0.00   52
 95  ω    -99.00 -69.00   0.50    0.30    --  -48.02 -38.00   0.00   60
 96  ω   -118.00 -48.00   0.50    0.30    --  -48.02 -19.00-150.00  140
 97  ω    -95.00 -69.00   0.50    0.30    --  -91.75 -77.00 -90.00   52
 98  ω    -94.00 -69.00   0.50    0.30    --  -91.75 -77.00-150.00   50
 99  ω    -94.00 -69.00   0.50    0.30    --  -91.75 -77.00-141.74   50
100  ω   -162.00-111.00   0.50    0.30    --  -91.75 -77.00-141.74  102
101  ω   -132.00-107.00   0.50    0.30    --  -62.00 -76.00  59.47   50
102  ω   -160.00-135.00   0.50    0.30    --  -91.75 -77.00 120.00   50
103  ω    -96.00 -69.00   0.50    0.30    --  -91.75 -77.00 150.00   54
104  ω    -94.00 -69.00   0.50    0.30    --  -91.75 -77.00 120.00   50
105  ω    -70.00 -39.00   0.50    0.30    --  -62.00 -76.00  59.47   62
106  ω    -73.00 -47.00   0.50    0.30    --  -70.00 -76.00  30.60   52
107  ω    -75.00 -47.00   0.50    0.30    --  -70.00 -76.00 -29.29   56
108  ω    -94.00 -69.00   0.50    0.30    --  -91.75 -76.00  31.85   50
109  ω    -64.00 -39.00   0.50    0.30    --  -62.00 -76.00 -24.79   50
110  ω    -77.00 -51.00   0.50    0.30    --  -74.00 -76.00-139.81   52
111  ω    -82.00 -56.00   0.50    0.30    --  -78.00 -75.00 -68.47   52
112  ω    -95.00 -69.00   0.50    0.30    --  -91.75 -76.00 -50.04   52
113  ω   -139.00-114.00   0.50    0.30    --  -66.00 -74.00  -4.38   50
114  ω    -69.00 -44.00   0.50    0.30    --  -66.00 -74.00 -82.75   50
115  ω    -86.00 -60.00   0.50    0.30    --  -82.00 -75.00  49.81   52
116  ω    -90.00 -64.00   0.50    0.30    --  -86.00 -74.00   3.95   52
117  ω    -70.00 -45.00   0.50    0.30    --  -66.00 -74.00  -4.38   50
118  ω    -96.00 -70.00   0.50    0.30    --  -91.75 -74.00-112.35   52
119  ω    -82.00 -57.00   0.50    0.30    --  -78.00 -73.00-101.82   50
120  ω    -90.00 -62.00   0.50    0.30    --  -82.00 -73.00 -42.48   56
121  ω    -97.00 -71.00   0.50    0.30    --  -91.75 -73.00  49.25   52
122  ω   -155.00-129.00   0.50    0.30    --  -91.75 -75.00 172.32   52
123  ω   -103.00 -71.00   0.50    0.30    --  -91.75 -75.00 172.32   64
124  ω    -97.00 -65.00   0.50    0.30    --  -86.00 -74.00 175.99   64
125  ω    -97.00 -71.00   0.50    0.30    --  -91.75 -71.00  99.06   52
126  ω   -158.00-133.00   0.50    0.30    --  -91.75 -71.00  99.06   50
127  ω   -157.00-128.00   0.50    0.30    --  -86.00 -71.00 -14.52   58
128  ω    -92.00 -66.00   0.50    0.30    --  -86.00 -71.00 -14.52   52
129  ω    -91.00 -65.00   0.50    0.30    --  -86.00 -72.00 -48.94   52
130  ω    -93.00 -65.00   0.50    0.30    --  -86.00 -73.00-175.36   56
131  ω    -96.00 -71.00   0.50    0.30    --  -91.75 -72.00 -74.59   50
132  ω    -84.00 -58.00   0.50    0.30    --  -78.00 -70.00 -45.45   52
133  ω    -97.00 -72.00   0.50    0.30    --  -91.75 -69.00 -29.48   50
134  ω    -80.00 -55.00   0.50    0.30    --  -74.00 -68.00  70.13   50
135  ω    -90.00 -58.00   0.50    0.30    --  -78.00 -69.00 123.51   64
136  ω   -111.00 -74.00   0.50    0.30    --  -91.75 -69.00 124.03   74
137  ω   -162.00-127.00   0.50    0.30    --  -91.75 -69.00 124.03   70
138  ω   -154.00-128.00   0.50    0.30    --  -82.00 -66.00  59.57   52
139  ω   -109.00 -76.00   0.50    0.30    --  -91.75 -60.00  -5.04   66
140  ω    -81.00 -56.00   0.50    0.30    --  -74.00 -65.00  47.76   50
141  ω    -90.00 -64.00   0.50    0.30    --  -82.00 -66.00  59.57   52
142  ω   -104.00 -79.00   0.50    0.30    --  -91.75 -86.00  93.00   50
143  ω   -155.00-129.00   0.50    0.30    --  -91.75 -86.00  93.00   52
;
_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  0.1433
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44452
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.961
_diffrn_reflns_theta_min         3.835
_exptl_absorpt_coefficient_mu    24.355
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light pink'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.592
_exptl_crystal_description       needle
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.794
_refine_diff_density_min         -1.937
_refine_diff_density_rms         0.262
_refine_ls_extinction_coef       0.00050(10)
_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   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0510
_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)+(0.0917P)²+2.1992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1429
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5245
_reflns_number_total             5928
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01187b2.cif
_cod_data_source_block           9
_cod_depositor_comments
'Adding full bibliography for 7249826--7249834.cif.'
_cod_database_code               7249827
_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   0.642
_shelx_estimated_absorpt_t_min   0.049
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H) groups
2. Others
 Fixed Sof: O22(0.5)
3.a Idealised Me refined as rotating group:
 N3(H3A,H3B,H3C), N8(H8A,H8B,H8C), N1(H1A,H1B,H1C), N4(H4A,H4B,H4C), N2(H2A,
 H2B,H2C), N7(H7A,H7B,H7C), N5(H5A,H5B,H5C), N6(H6A,H6B,H6C)
;
_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 1.34838(6) 0.50842(4) -0.08223(3) 0.01249(14) Uani 1 1 d . . . . .
Mo1 Mo 1.95761(6) 0.73326(4) 0.08862(3) 0.01528(15) Uani 1 1 d . . . . .
Mo3 Mo 1.25357(6) 0.54314(4) 0.12627(3) 0.01308(15) Uani 1 1 d . . . . .
Mo2 Mo 1.58789(6) 0.76689(4) 0.15844(3) 0.01551(15) Uani 1 1 d . . . . .
Co1 Co 1.10080(14) 0.74838(9) 0.43088(7) 0.0193(2) Uani 1 1 d . . . . .
Co2 Co 1.65489(15) 0.78613(9) 0.74207(8) 0.0244(3) Uani 1 1 d . . . . .
O6 O 1.4576(5) 0.6000(3) 0.0457(3) 0.0117(8) Uani 1 1 d . . . . .
O12 O 1.2407(5) 0.3560(4) -0.1609(3) 0.0148(8) Uani 1 1 d . . . . .
O7 O 1.4293(5) 0.6689(3) 0.2134(3) 0.0164(8) Uani 1 1 d . . . . .
O3 O 1.7532(6) 0.7882(4) 0.0746(3) 0.0181(9) Uani 1 1 d . . . . .
O13 O 1.5334(6) 0.5468(4) -0.1351(3) 0.0181(9) Uani 1 1 d . . . . .
O9 O 1.1650(6) 0.4717(4) 0.1959(3) 0.0202(9) Uani 1 1 d . . . . .
O8 O 1.1038(6) 0.6270(4) 0.1138(3) 0.0187(9) Uani 1 1 d . . . . .
O5 O 1.7014(6) 0.8638(4) 0.2632(3) 0.0245(10) Uani 1 1 d . . . . .
O4 O 1.4471(6) 0.8355(4) 0.1239(3) 0.0252(10) Uani 1 1 d . . . . .
O2 O 2.0694(6) 0.8413(4) 0.1892(3) 0.0249(10) Uani 1 1 d . . . . .
O1 O 2.0547(6) 0.7688(4) 0.0038(3) 0.0225(9) Uani 1 1 d . . . . .
O11 O 1.2164(6) 0.5867(4) -0.1079(3) 0.0201(9) Uani 1 1 d . . . . .
O19 O 1.8714(7) 0.8651(4) 0.7188(3) 0.0289(10) Uani 1 1 d . . . . .
O15 O 0.9896(7) 0.6957(4) 0.5203(3) 0.0255(10) Uani 1 1 d . . . . .
O21 O 1.9689(7) 0.9602(4) 0.6245(4) 0.0319(11) Uani 1 1 d . . . . .
O14 O 1.2696(6) 0.6658(4) 0.4480(3) 0.0258(10) Uani 1 1 d . . . . .
O18 O 1.5481(6) 0.8166(4) 0.6395(3) 0.0274(10) Uani 1 1 d . . . . .
O20 O 1.6244(7) 0.9193(5) 0.5479(4) 0.0394(13) Uani 1 1 d . . . . .
N3 N 0.9172(8) 0.8246(5) 0.4193(4) 0.0269(12) Uani 1 1 d . . . . .
H3A H 0.928940 0.852743 0.371787 0.032 Uiso 1 1 calc R U . . .
H3B H 0.926131 0.884075 0.472871 0.032 Uiso 1 1 calc R U . . .
H3C H 0.810333 0.772645 0.407724 0.032 Uiso 1 1 calc R U . . .
N8 N 1.6295(10) 0.9341(5) 0.8221(5) 0.0365(15) Uani 1 1 d . . . . .
H8A H 1.527178 0.945961 0.800930 0.044 Uiso 1 1 calc R U . . .
H8B H 1.721439 0.992387 0.822005 0.044 Uiso 1 1 calc R U . . .
H8C H 1.627957 0.932979 0.880824 0.044 Uiso 1 1 calc R U . . .
N1 N 0.9579(8) 0.6074(5) 0.3308(4) 0.0276(13) Uani 1 1 d . . . . .
H1A H 0.909360 0.627843 0.285031 0.033 Uiso 1 1 calc R U . . .
H1B H 0.871059 0.568996 0.353914 0.033 Uiso 1 1 calc R U . . .
H1C H 1.027515 0.560350 0.307565 0.033 Uiso 1 1 calc R U . . .
O16 O 1.3295(8) 0.5645(5) 0.5365(4) 0.0392(13) Uani 1 1 d . . . . .
O17 O 1.0412(8) 0.6070(5) 0.6200(4) 0.0408(13) Uani 1 1 d . . . . .
N4 N 1.2409(8) 0.8871(5) 0.5302(4) 0.0277(13) Uani 1 1 d . . . . .
H4A H 1.244331 0.950497 0.513257 0.033 Uiso 1 1 calc R U . . .
H4B H 1.352058 0.880522 0.541320 0.033 Uiso 1 1 calc R U . . .
H4C H 1.191624 0.894905 0.582515 0.033 Uiso 1 1 calc R U . . .
N2 N 1.2335(8) 0.8039(5) 0.3450(4) 0.0286(13) Uani 1 1 d . . . . .
H2A H 1.158442 0.813493 0.301895 0.034 Uiso 1 1 calc R U . . .
H2B H 1.291050 0.751223 0.316294 0.034 Uiso 1 1 calc R U . . .
H2C H 1.312829 0.872997 0.376731 0.034 Uiso 1 1 calc R U . . .
N7 N 1.7751(10) 0.7649(6) 0.8471(4) 0.0377(16) Uani 1 1 d . . . . .
H7A H 1.817774 0.701609 0.827193 0.045 Uiso 1 1 calc R U . . .
H7B H 1.698618 0.754370 0.886607 0.045 Uiso 1 1 calc R U . . .
H7C H 1.865626 0.828875 0.876918 0.045 Uiso 1 1 calc R U . . .
O25 O 1.3931(10) 0.8657(7) 0.9486(5) 0.063(2) Uani 1 1 d . . . . .
O24 O 1.2504(9) 0.9081(6) 0.7522(6) 0.0625(19) Uani 1 1 d . . . . .
N5 N 1.6782(9) 0.6398(5) 0.6596(4) 0.0297(13) Uani 1 1 d . . . . .
H5A H 1.602840 0.617551 0.605526 0.036 Uiso 1 1 calc R U . . .
H5B H 1.652264 0.584682 0.686701 0.036 Uiso 1 1 calc R U . . .
H5C H 1.790422 0.648463 0.647793 0.036 Uiso 1 1 calc R U . . .
C4 C 1.8522(9) 0.9060(6) 0.6532(5) 0.0267(14) Uani 1 1 d . . . . .
O26 O 1.1519(13) 1.0055(7) 0.9657(7) 0.090(3) Uani 1 1 d . . . . .
O23 O 0.5834(9) 0.6209(6) 0.3667(5) 0.0572(18) Uani 1 1 d . . . . .
N6 N 1.4265(10) 0.7040(6) 0.7572(5) 0.0414(17) Uani 1 1 d . . . . .
H6A H 1.355995 0.669374 0.701060 0.050 Uiso 1 1 calc R U . . .
H6B H 1.376993 0.755074 0.795496 0.050 Uiso 1 1 calc R U . . .
H6C H 1.439438 0.649064 0.782141 0.050 Uiso 1 1 calc R U . . .
C3 C 1.6596(10) 0.8791(6) 0.6078(5) 0.0289(15) Uani 1 1 d . . . . .
C1 C 1.2416(10) 0.6205(6) 0.5111(5) 0.0276(15) Uani 1 1 d . . . . .
C2 C 1.0775(10) 0.6410(6) 0.5552(5) 0.0271(14) Uani 1 1 d . . . . .
O22 O 0.916(3) 0.2734(19) 0.1975(16) 0.103(6) Uani 0.5 1 d . . P . .
O10 O 1.1960(5) 0.4338(3) 0.0041(3) 0.0148(8) Uani 1 1 d . . . . .
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'
O O 0.0492 0.0322 '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
O6 Mo4 O6 76.59(17) . 2_865 ?
O6 Mo4 O10 73.56(16) . . ?
O12 Mo4 O6 142.41(17) . . ?
O12 Mo4 O6 76.81(16) . 2_865 ?
O12 Mo4 O10 76.70(16) . . ?
O13 Mo4 O6 97.21(18) . . ?
O13 Mo4 O6 76.29(16) . 2_865 ?
O13 Mo4 O12 101.74(19) . . ?
O13 Mo4 O10 157.56(18) . . ?
O11 Mo4 O6 103.00(19) . . ?
O11 Mo4 O6 178.71(18) . 2_865 ?
O11 Mo4 O12 104.1(2) . . ?
O11 Mo4 O13 102.6(2) . . ?
O11 Mo4 O10 99.46(18) . . ?
O10 Mo4 O6 81.62(14) . 2_865 ?
O3 Mo1 O12 74.73(16) . 2_865 ?
O3 Mo1 O8 157.76(17) . 1_655 ?
O3 Mo1 O10 87.11(17) . 2_865 ?
O8 Mo1 O12 84.10(16) 1_655 2_865 ?
O8 Mo1 O10 78.82(16) 1_655 2_865 ?
O2 Mo1 O12 94.33(19) . 2_865 ?
O2 Mo1 O3 98.7(2) . . ?
O2 Mo1 O8 89.5(2) . 1_655 ?
O2 Mo1 O10 160.13(19) . 2_865 ?
O1 Mo1 O12 160.74(19) . 2_865 ?
O1 Mo1 O3 97.9(2) . . ?
O1 Mo1 O8 99.99(19) . 1_655 ?
O1 Mo1 O2 104.5(2) . . ?
O1 Mo1 O10 93.43(19) . 2_865 ?
O10 Mo1 O12 68.74(15) 2_865 2_865 ?
O6 Mo3 O13 71.92(15) . 2_865 ?
O7 Mo3 O6 73.83(16) . . ?
O7 Mo3 O13 80.55(17) . 2_865 ?
O9 Mo3 O6 155.44(19) . . ?
O9 Mo3 O7 101.1(2) . . ?
O9 Mo3 O13 83.58(19) . 2_865 ?
O9 Mo3 O8 103.6(2) . . ?
O9 Mo3 O10 106.33(19) . . ?
O8 Mo3 O6 100.83(17) . . ?
O8 Mo3 O7 95.82(19) . . ?
O8 Mo3 O13 172.52(17) . 2_865 ?
O8 Mo3 O10 97.65(18) . . ?
O10 Mo3 O6 72.54(16) . . ?
O10 Mo3 O7 145.52(18) . . ?
O10 Mo3 O13 82.10(17) . 2_865 ?
O6 Mo2 O12 73.52(15) . 2_865 ?
O7 Mo2 O6 72.72(15) . . ?
O7 Mo2 O12 83.52(16) . 2_865 ?
O3 Mo2 O6 84.85(16) . . ?
O3 Mo2 O12 74.41(16) . 2_865 ?
O3 Mo2 O7 152.25(17) . . ?
O5 Mo2 O6 160.79(19) . . ?
O5 Mo2 O12 91.12(19) . 2_865 ?
O5 Mo2 O7 94.5(2) . . ?
O5 Mo2 O3 102.4(2) . . ?
O4 Mo2 O6 92.2(2) . . ?
O4 Mo2 O12 163.6(2) . 2_865 ?
O4 Mo2 O7 100.1(2) . . ?
O4 Mo2 O3 96.8(2) . . ?
O4 Mo2 O5 104.4(2) . . ?
O15 Co1 O14 86.1(2) . . ?
O15 Co1 N3 89.0(2) . . ?
O15 Co1 N1 90.2(2) . . ?
O15 Co1 N4 89.4(2) . . ?
O15 Co1 N2 175.3(2) . . ?
O14 Co1 N3 175.0(2) . . ?
O14 Co1 N1 89.6(2) . . ?
O14 Co1 N4 90.4(2) . . ?
O14 Co1 N2 90.1(2) . . ?
N3 Co1 N1 89.2(3) . . ?
N3 Co1 N4 90.7(3) . . ?
N3 Co1 N2 94.8(3) . . ?
N4 Co1 N1 179.6(3) . . ?
N2 Co1 N1 92.6(3) . . ?
N2 Co1 N4 87.8(3) . . ?
O19 Co2 O18 85.8(2) . . ?
O19 Co2 N8 89.4(3) . . ?
O19 Co2 N7 90.8(3) . . ?
O19 Co2 N5 90.3(2) . . ?
O19 Co2 N6 176.0(3) . . ?
O18 Co2 N8 87.9(3) . . ?
O18 Co2 N7 176.1(3) . . ?
O18 Co2 N5 90.6(2) . . ?
O18 Co2 N6 90.4(3) . . ?
N7 Co2 N8 90.1(3) . . ?
N7 Co2 N5 91.3(3) . . ?
N7 Co2 N6 93.0(3) . . ?
N5 Co2 N8 178.5(3) . . ?
N6 Co2 N8 91.8(3) . . ?
N6 Co2 N5 88.4(3) . . ?
Mo4 O6 Mo4 103.40(17) . 2_865 ?
Mo4 O6 Mo3 102.50(16) . . ?
Mo4 O6 Mo2 152.5(2) . . ?
Mo3 O6 Mo4 95.08(14) . 2_865 ?
Mo2 O6 Mo4 96.41(15) . 2_865 ?
Mo2 O6 Mo3 94.41(14) . . ?
Mo4 O12 Mo1 109.20(19) . 2_865 ?
Mo4 O12 Mo2 112.27(19) . 2_865 ?
Mo2 O12 Mo1 91.30(14) 2_865 2_865 ?
Mo3 O7 Mo2 114.8(2) . . ?
Mo1 O3 Mo2 115.4(2) . . ?
Mo4 O13 Mo3 116.5(2) . 2_865 ?
Mo3 O8 Mo1 171.5(2) . 1_455 ?
C4 O19 Co2 113.0(5) . . ?
C2 O15 Co1 112.3(4) . . ?
C1 O14 Co1 112.4(4) . . ?
C3 O18 Co2 112.2(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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 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 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 . . ?
O19 C4 C3 114.0(6) . . ?
O21 C4 O19 126.5(7) . . ?
O21 C4 C3 119.5(7) . . ?
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 . . ?
O18 C3 C4 114.7(6) . . ?
O20 C3 O18 125.6(7) . . ?
O20 C3 C4 119.7(6) . . ?
O14 C1 C2 113.9(6) . . ?
O16 C1 O14 126.1(7) . . ?
O16 C1 C2 120.0(7) . . ?
O15 C2 C1 115.0(6) . . ?
O17 C2 O15 124.7(7) . . ?
O17 C2 C1 120.3(7) . . ?
Mo4 O10 Mo1 104.47(17) . 2_865 ?
Mo3 O10 Mo4 107.76(18) . . ?
Mo3 O10 Mo1 147.8(2) . 2_865 ?
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 O6 1.955(4) . ?
Mo4 O6 2.413(4) 2_865 ?
Mo4 O12 1.876(4) . ?
Mo4 O13 1.777(4) . ?
Mo4 O11 1.692(4) . ?
Mo4 O10 2.152(4) . ?
Mo1 O12 2.287(4) 2_865 ?
Mo1 O3 1.920(4) . ?
Mo1 O8 2.057(4) 1_655 ?
Mo1 O2 1.719(5) . ?
Mo1 O1 1.693(4) . ?
Mo1 O10 2.152(4) 2_865 ?
Mo3 O6 2.239(4) . ?
Mo3 O7 1.904(4) . ?
Mo3 O13 2.250(4) 2_865 ?
Mo3 O9 1.700(4) . ?
Mo3 O8 1.792(4) . ?
Mo3 O10 1.900(4) . ?
Mo2 O6 2.225(4) . ?
Mo2 O12 2.282(4) 2_865 ?
Mo2 O7 1.984(4) . ?
Mo2 O3 1.945(4) . ?
Mo2 O5 1.716(5) . ?
Mo2 O4 1.702(5) . ?
Co1 O15 1.901(5) . ?
Co1 O14 1.918(5) . ?
Co1 N3 1.939(6) . ?
Co1 N1 1.978(6) . ?
Co1 N4 1.951(6) . ?
Co1 N2 1.952(6) . ?
Co2 O19 1.898(5) . ?
Co2 O18 1.917(5) . ?
Co2 N8 1.950(6) . ?
Co2 N7 1.933(6) . ?
Co2 N5 1.942(6) . ?
Co2 N6 1.940(7) . ?
O19 C4 1.284(9) . ?
O15 C2 1.279(9) . ?
O21 C4 1.217(9) . ?
O14 C1 1.281(9) . ?
O18 C3 1.277(9) . ?
O20 C3 1.225(9) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N8 H8A 0.9100 . ?
N8 H8B 0.9100 . ?
N8 H8C 0.9100 . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
O16 C1 1.220(9) . ?
O17 C2 1.233(9) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N7 H7C 0.9100 . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 H5C 0.9100 . ?
C4 C3 1.542(10) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 H6C 0.9100 . ?
C1 C2 1.549(11) . ?
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
Co1 O15 C2 O17 173.5(6) . . . . ?
Co1 O15 C2 C1 -5.4(7) . . . . ?
Co1 O14 C1 O16 -179.3(6) . . . . ?
Co1 O14 C1 C2 1.5(7) . . . . ?
Co2 O19 C4 O21 179.9(6) . . . . ?
Co2 O19 C4 C3 -1.3(7) . . . . ?
Co2 O18 C3 O20 -173.5(7) . . . . ?
Co2 O18 C3 C4 4.9(8) . . . . ?
O6 Mo4 O12 Mo1 45.7(4) . . . 2_865 ?
O6 Mo4 O12 Mo1 91.72(18) 2_865 . . 2_865 ?
O6 Mo4 O12 Mo2 -54.0(4) . . . 2_865 ?
O6 Mo4 O12 Mo2 -7.98(15) 2_865 . . 2_865 ?
O6 Mo4 O13 Mo3 77.7(2) . . . 2_865 ?
O6 Mo4 O13 Mo3 3.49(18) 2_865 . . 2_865 ?
O6 Mo3 O10 Mo4 -14.15(16) . . . . ?
O6 Mo3 O10 Mo1 166.9(5) . . . 2_865 ?
O12 Mo4 O13 Mo3 -69.6(2) . . . 2_865 ?
O7 Mo3 O10 Mo4 -27.3(4) . . . . ?
O7 Mo3 O10 Mo1 153.8(3) . . . 2_865 ?
O13 Mo4 O12 Mo1 164.43(18) . . . 2_865 ?
O13 Mo4 O12 Mo2 64.7(2) . . . 2_865 ?
O13 Mo3 O10 Mo4 -87.60(19) 2_865 . . . ?
O13 Mo3 O10 Mo1 93.4(4) 2_865 . . 2_865 ?
O9 Mo3 O10 Mo4 -168.5(2) . . . . ?
O9 Mo3 O10 Mo1 12.5(5) . . . 2_865 ?
O8 Mo3 O10 Mo4 84.9(2) . . . . ?
O8 Mo3 O10 Mo1 -94.1(4) . . . 2_865 ?
O11 Mo4 O12 Mo1 -89.2(2) . . . 2_865 ?
O11 Mo4 O12 Mo2 171.1(2) . . . 2_865 ?
O11 Mo4 O13 Mo3 -177.2(2) . . . 2_865 ?
O19 C4 C3 O18 -2.5(9) . . . . ?
O19 C4 C3 O20 176.0(7) . . . . ?
O21 C4 C3 O18 176.4(6) . . . . ?
O21 C4 C3 O20 -5.1(11) . . . . ?
O14 C1 C2 O15 2.7(9) . . . . ?
O14 C1 C2 O17 -176.3(7) . . . . ?
O18 Co2 O19 C4 3.1(5) . . . . ?
N8 Co2 O19 C4 -84.8(5) . . . . ?
O16 C1 C2 O15 -176.6(6) . . . . ?
O16 C1 C2 O17 4.5(10) . . . . ?
N7 Co2 O19 C4 -175.0(5) . . . . ?
N5 Co2 O19 C4 93.7(5) . . . . ?
O10 Mo4 O12 Mo1 7.37(16) . . . 2_865 ?
O10 Mo4 O12 Mo2 -92.3(2) . . . 2_865 ?
O10 Mo4 O13 Mo3 13.9(6) . . . 2_865 ?
