#------------------------------------------------------------------------------
#$Date: 2021-11-06 22:31:12 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270480 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061011.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_7061011
loop_
_publ_author_name
'Kuzman, Dino'
'Damjanović, Vladimir'
'Stilinović, Vladimir'
'Cindrić, Marina'
'Vrdoljak, Višnja'
_publ_section_title
;
 The role of mono- and dicarboxylic acids in the building of oxomolybdates
 containing {MoO4}, {Mo2O5}, {Mo2O6}, {Mo3O8}, {Mo5O17}, {Mo5O18},
 {Mo8O26}, and {SiMo12O40} units
;
_journal_issue                   42
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19764
_journal_page_last               19774
_journal_paper_doi               10.1039/D1NJ03280A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'Mo8 O26, 4(C2 H12 Co N4 O4), 10(H2 O)'
_chemical_formula_sum            'C8 H68 Co4 Mo8 N16 O52'
_chemical_formula_weight         2224.02
_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             2021-05-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-09-14 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                95.0810(10)
_cell_angle_beta                 107.1720(10)
_cell_angle_gamma                102.5790(10)
_cell_formula_units_Z            1
_cell_length_a                   8.51020(10)
_cell_length_b                   13.7353(2)
_cell_length_c                   13.95510(10)
_cell_measurement_reflns_used    26599
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      76.8590
_cell_measurement_theta_min      3.3310
_cell_volume                     1500.51(3)
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (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 0.998
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     59.00  84.00   0.50    0.05    --   48.02  77.00 -30.00   50
  2  ω     25.00  70.00   0.50    0.05    --   48.02  77.00-150.00   90
  3  ω     82.00 119.00   0.50    0.05    --   48.02  77.00-150.00   74
  4  ω     26.00  56.00   0.50    0.05    --   48.02  77.00 -30.00   60
  5  ω     29.00  55.00   0.50    0.05    --   48.02  68.00 -70.00   52
  6  ω     76.00 102.00   0.50    0.05    --   48.02  68.00 -70.00   52
  7  ω     25.00  62.00   0.50    0.05    --   48.02  77.00  30.00   74
  8  ω     38.00  63.00   0.50    0.05    --   48.02  38.00  60.00   50
  9  ω     36.00  62.00   0.50    0.05    --   48.02  38.00 120.00   52
 10  ω     25.00  75.00   0.50    0.05    --   48.02  77.00  90.00  100
 11  ω     25.00 109.00   0.50    0.05    --   48.02  77.00 150.00  168
 12  ω     82.00 121.00   0.50    0.05    --   48.02  38.00 120.00   78
 13  ω     36.00  65.00   0.50    0.20    --  107.54 -99.00 -30.00   58
 14  ω     34.00  95.00   0.50    0.05    --   48.02-125.00-180.00  122
 15  ω     39.00 111.00   0.50    0.20    --  107.54-125.00 -30.00  144
 16  ω     38.00 111.00   0.50    0.20    --  107.54-125.00  60.00  146
 17  ω     42.00 110.00   0.50    0.20    --  107.54-125.00  90.00  136
 18  ω     39.00 111.00   0.50    0.20    --  107.54-125.00 150.00  144
 19  ω     74.00 111.00   0.50    0.20    --  107.54-125.00 -60.00   74
 20  ω     36.00  61.00   0.50    0.20    --  107.54 -99.00-120.00   50
 21  ω     67.00 111.00   0.50    0.20    --  107.54-125.00-180.00   88
 22  ω     53.00 102.00   0.50    0.20    --  107.54 -99.00-150.00   98
 23  ω     69.00 101.00   0.50    0.20    --  107.54 -99.00 -30.00   64
 24  ω     38.00  79.00   0.50    0.20    --  107.54 -99.00   0.00   82
 25  ω     35.00  81.00   0.50    0.20    --  107.54 -99.00  90.00   92
 26  ω     76.00 104.00   0.50    0.20    --  107.54 -99.00 150.00   56
 27  ω     35.00  61.00   0.50    0.20    --  107.54 -99.00 150.00   52
 28  ω     35.00  66.00   0.50    0.20    --  107.54 -57.00 120.00   62
 29  ω     37.00  76.00   0.50    0.20    --  107.54 -68.00 156.00   78
 30  ω    -22.00  33.00   0.50    0.05    --   48.02 -68.00 156.00  110
 31  ω    122.00 161.00   0.50    0.20    --  107.54  68.00 -70.00   78
 32  ω    -97.00 -36.00   0.50    0.05    --  -48.02 -19.00   0.00  122
 33  ω    -62.00 -25.00   0.50    0.05    --  -48.02 -77.00-120.00   74
 34  ω    -83.00 -35.00   0.50    0.20    --  -91.75  68.00 -70.00   96
 35  ω    -65.00  24.00   0.50    0.05    --  -48.02  68.00 -70.00  178
 36  ω    -58.00 -30.00   0.50    0.05    --  -48.02 -66.00 -82.63   56
 37  ω   -120.00 -85.00   0.50    0.05    --  -48.02 -66.00 -82.63   70
 38  ω    -68.00 -33.00   0.50    0.05    --  -48.02 -57.00 -30.00   70
 39  ω    -74.00 -36.00   0.50    0.05    --  -48.02 -43.00-132.23   76
 40  ω    -74.00 -35.00   0.50    0.05    --  -48.02 -38.00 -30.00   78
 41  ω   -106.00 -80.00   0.50    0.05    --  -48.02 -68.00 156.00   52
 42  ω    -55.00 -29.00   0.50    0.05    --  -48.02 -68.00 156.00   52
 43  ω    -79.00 -35.00   0.50    0.05    --  -48.02 -43.00 134.14   88
 44  ω   -118.00 -92.00   0.50    0.05    --  -48.02 -38.00 -30.00   52
 45  ω   -141.00 -78.00   0.50    0.20    --  -91.75 -57.00 -90.00  126
 46  ω   -163.00-116.00   0.50    0.20    --  -91.75 -77.00-120.00   94
 47  ω    -94.00 -69.00   0.50    0.20    --  -91.75 -77.00-120.00   50
 48  ω    -94.00 -69.00   0.50    0.20    --  -91.75 -77.00 -30.00   50
 49  ω   -163.00-100.00   0.50    0.20    --  -91.75 -77.00 -30.00  126
 50  ω    -94.00 -69.00   0.50    0.20    --  -91.75 -77.00  90.00   50
 51  ω   -159.00 -69.00   0.50    0.20    --  -91.75 -77.00  60.00  180
 52  ω   -150.00-124.00   0.50    0.20    --  -91.75 -77.00  90.00   52
 53  ω   -144.00-119.00   0.50    0.20    --  -91.75 -77.00  30.00   50
 54  ω    -95.00 -70.00   0.50    0.20    --  -91.75 -77.00  30.00   50
 55  ω   -101.00 -70.00   0.50    0.20    --  -91.75 -77.00 -60.00   62
 56  ω   -158.00-127.00   0.50    0.20    --  -91.75 -77.00 -60.00   62
 57  ω    -96.00 -70.00   0.50    0.20    --  -91.75 -77.00-150.00   52
 58  ω   -127.00 -69.00   0.50    0.20    --  -91.75 -77.00-180.00  116
 59  ω   -159.00-132.00   0.50    0.20    --  -91.75 -77.00-180.00   54
 60  ω   -157.00-131.00   0.50    0.20    --  -91.75 -77.00-150.00   52
 61  ω   -162.00 -70.00   0.50    0.20    --  -91.75 -74.00 -12.45  184
 62  ω   -118.00 -71.00   0.50    0.20    --  -91.75 -74.00  35.23   94
 63  ω   -157.00-121.00   0.50    0.20    --  -91.75 -74.00  35.23   72
 64  ω   -144.00-116.00   0.50    0.20    --  -91.75 -73.00 133.60   56
 65  ω   -109.00 -71.00   0.50    0.20    --  -91.75 -73.00 133.60   76
 66  ω   -103.00 -71.00   0.50    0.20    --  -91.75 -72.00 145.69   64
 67  ω   -163.00 -72.00   0.50    0.20    --  -91.75 -73.00   9.21  182
 68  ω    -99.00 -71.00   0.50    0.20    --  -91.75 -72.00  -4.22   56
 69  ω   -163.00 -71.00   0.50    0.20    --  -91.75 -72.00 122.34  184
 70  ω   -154.00 -71.00   0.50    0.20    --  -91.75 -73.00 -89.35  166
 71  ω    -97.00 -72.00   0.50    0.20    --  -91.75 -70.00-113.17   50
 72  ω   -161.00-106.00   0.50    0.20    --  -91.75 -70.00-113.17  110
 73  ω   -163.00 -71.00   0.50    0.20    --  -91.75 -73.00-171.15  184
 74  ω   -134.00 -71.00   0.50    0.20    --  -91.75 -72.00-163.80  126
 75  ω   -103.00 -74.00   0.50    0.20    --  -91.75 -68.00  41.33   58
 76  ω   -162.00 -72.00   0.50    0.20    --  -91.75 -69.00 103.23  180
 77  ω   -148.00-121.00   0.50    0.20    --  -91.75 -68.00 156.00   54
 78  ω   -117.00 -74.00   0.50    0.20    --  -91.75 -68.00 156.00   86
 79  ω   -159.00 -72.00   0.50    0.20    --  -91.75 -69.00  63.51  174
 80  ω    -98.00 -73.00   0.50    0.20    --  -91.75 -66.00  85.08   50
 81  ω   -153.00-115.00   0.50    0.20    --  -91.75 -66.00 -56.44   76
 82  ω   -110.00 -73.00   0.50    0.20    --  -91.75 -66.00 -56.44   74
 83  ω   -101.00 -76.00   0.50    0.20    --  -91.75 -64.00 -40.25   50
 84  ω    -99.00 -74.00   0.50    0.20    --  -91.75 -68.00-149.01   50
;
_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  0.0515
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38779
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.457
_diffrn_reflns_theta_min         3.342
_exptl_absorpt_coefficient_mu    22.775
_exptl_absorpt_correction_T_max  0.551
_exptl_absorpt_correction_T_min  0.098
_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    2.461
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.892
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       0.00093(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   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5998
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0326
_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)+(0.0442P)²+6.3231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0868
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5676
_reflns_number_total             5998
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj03280a2.cif
_cod_data_source_block           10
_cod_depositor_comments
'Adding full bibliography for 7061007--7061013.cif.'
_cod_database_code               7061011
_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   0.463
_shelx_estimated_absorpt_t_min   0.113
_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
 H5WA-O21
 1.52 with sigma of 0.2
 O5W-H3WA
 1.931 with sigma of 0.02
 O17-H4WB
 2.582 with sigma of 0.02
3.a Free rotating group:
 O1W(H1WA,H1WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
3.b Idealised Me refined as rotating group:
 N4(H4A,H4B,H4C), N8(H8A,H8B,H8C), N5(H5A,H5B,H5C), N6(H6A,H6B,H6C), N2(H2A,
 H2B,H2C), N7(H7A,H7B,H7C), N3(H3A,H3B,H3C), 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
Mo3 Mo 0.69353(4) 0.97186(2) 0.49805(2) 0.01246(9) Uani 1 1 d . . . . .
Mo4 Mo 0.60654(4) 0.96797(2) 0.70593(2) 0.01416(10) Uani 1 1 d . . . . .
Mo1 Mo 0.25276(4) 0.79737(3) 0.58427(3) 0.01760(10) Uani 1 1 d . . . . .
Mo2 Mo 0.34515(4) 0.80507(2) 0.37415(2) 0.01625(10) Uani 1 1 d . . . . .
Co2 Co 1.21268(8) 1.05618(5) -0.11408(5) 0.01466(15) Uani 1 1 d . . . . .
Co1 Co 0.28352(9) 0.42379(5) 0.31520(5) 0.01789(16) Uani 1 1 d . . . . .
O11 O 0.7475(4) 1.0485(2) 0.6353(2) 0.0153(6) Uani 1 1 d . . . . .
O19 O 1.3382(4) 0.9551(2) -0.0948(2) 0.0189(6) Uani 1 1 d . . . . .
O6 O 0.5332(4) 0.9135(2) 0.3618(2) 0.0152(6) Uani 1 1 d . . . . .
O8 O 0.3873(4) 0.8982(2) 0.7022(2) 0.0189(6) Uani 1 1 d . . . . .
O13 O 0.8300(4) 1.0629(2) 0.4584(2) 0.0185(6) Uani 1 1 d . . . . .
O18 O 1.0348(4) 0.9579(2) -0.0921(2) 0.0192(6) Uani 1 1 d . . . . .
O3 O 0.1759(4) 0.7692(2) 0.4386(2) 0.0206(6) Uani 1 1 d . . . . .
O14 O 0.5172(4) 0.4879(2) 0.3874(2) 0.0235(7) Uani 1 1 d . . . . .
O21 O 1.3060(4) 0.7964(2) -0.0636(3) 0.0277(7) Uani 1 1 d D . . . .
O7 O 0.4708(3) 0.9090(2) 0.5343(2) 0.0136(5) Uani 1 1 d . . . . .
O10 O 0.6777(4) 1.0447(2) 0.8216(2) 0.0211(6) Uani 1 1 d . . . . .
O20 O 0.9730(4) 0.7959(2) -0.0732(2) 0.0253(7) Uani 1 1 d . . . . .
O15 O 0.3001(4) 0.5228(2) 0.2285(2) 0.0261(7) Uani 1 1 d . . . . .
O1 O 0.3684(4) 0.7103(2) 0.6069(3) 0.0257(7) Uani 1 1 d . . . . .
O9 O 0.7138(4) 0.8760(2) 0.7228(2) 0.0203(6) Uani 1 1 d . . . . .
O1W O 0.8572(5) 0.7931(3) 0.3173(3) 0.0318(8) Uani 1 1 d G . . . .
H1WA H 0.950347 0.796496 0.366401 0.048 Uiso 1 1 d G U . . .
H1WB H 0.784916 0.740079 0.322577 0.048 Uiso 1 1 d G U . . .
O2 O 0.0758(4) 0.7509(3) 0.6167(3) 0.0317(8) Uani 1 1 d . . . . .
O12 O 0.7953(4) 0.8810(2) 0.5269(2) 0.0201(6) Uani 1 1 d . . . . .
O5 O 0.2275(4) 0.7613(3) 0.2503(2) 0.0275(7) Uani 1 1 d . . . . .
N4 N 0.3534(5) 0.3346(3) 0.2277(3) 0.0245(8) Uani 1 1 d . . . . .
H4A H 0.355825 0.361402 0.170612 0.029 Uiso 1 1 calc R U . . .
H4B H 0.278064 0.272693 0.210057 0.029 Uiso 1 1 calc R U . . .
H4C H 0.458940 0.328378 0.261693 0.029 Uiso 1 1 calc R U . . .
O4 O 0.4573(4) 0.7186(2) 0.4101(2) 0.0244(7) Uani 1 1 d . . . . .
N8 N 1.4003(5) 1.1488(3) -0.1384(3) 0.0209(8) Uani 1 1 d . . . . .
H8A H 1.360338 1.173464 -0.196656 0.08(3) Uiso 1 1 calc R . . . .
H8B H 1.478969 1.115251 -0.144560 0.12(4) Uiso 1 1 calc R . . . .
H8C H 1.449413 1.200817 -0.085282 0.07(2) Uiso 1 1 calc R . . . .
N5 N 1.3086(5) 1.1077(3) 0.0318(3) 0.0197(7) Uani 1 1 d . . . . .
H5A H 1.341382 1.176483 0.041910 0.024 Uiso 1 1 calc R U . . .
H5B H 1.400390 1.083381 0.059153 0.024 Uiso 1 1 calc R U . . .
H5C H 1.228709 1.087293 0.062082 0.024 Uiso 1 1 calc R U . . .
O16 O 0.7305(5) 0.6069(3) 0.3769(3) 0.0385(9) Uani 1 1 d . . . . .
N6 N 1.0740(5) 1.1529(3) -0.1319(3) 0.0210(8) Uani 1 1 d . . . . .
H6A H 1.083945 1.184388 -0.185242 0.025 Uiso 1 1 calc R U . . .
H6B H 1.109932 1.199587 -0.074340 0.025 Uiso 1 1 calc R U . . .
H6C H 0.963179 1.119814 -0.144321 0.025 Uiso 1 1 calc R U . . .
N2 N 0.0450(5) 0.3691(3) 0.2368(3) 0.0254(8) Uani 1 1 d . . . . .
H2A H 0.035631 0.333436 0.176385 0.031 Uiso 1 1 calc R U . . .
H2B H -0.005936 0.420668 0.225261 0.031 Uiso 1 1 calc R U . . .
H2C H -0.006574 0.327590 0.272075 0.031 Uiso 1 1 calc R U . . .
N7 N 1.1174(5) 1.0035(3) -0.2591(3) 0.0230(8) Uani 1 1 d . . . . .
H7A H 1.113998 1.055810 -0.294707 0.028 Uiso 1 1 calc R U . . .
H7B H 1.010169 0.963667 -0.273258 0.028 Uiso 1 1 calc R U . . .
H7C H 1.183608 0.966269 -0.277206 0.028 Uiso 1 1 calc R U . . .
N3 N 0.2858(5) 0.3241(3) 0.4059(3) 0.0226(8) Uani 1 1 d . . . . .
H3A H 0.230902 0.261479 0.368820 0.027 Uiso 1 1 calc R U . . .
H3B H 0.232210 0.338809 0.450768 0.027 Uiso 1 1 calc R U . . .
H3C H 0.395294 0.325230 0.440413 0.027 Uiso 1 1 calc R U . . .
O17 O 0.4980(6) 0.6425(3) 0.2008(3) 0.0438(10) Uani 1 1 d D . . . .
N1 N 0.2206(5) 0.5134(3) 0.4062(3) 0.0291(9) Uani 1 1 d . . . . .
H1A H 0.154576 0.549667 0.369050 0.035 Uiso 1 1 calc R U . . .
H1B H 0.316421 0.556444 0.450975 0.035 Uiso 1 1 calc R U . . .
H1C H 0.161632 0.475863 0.440923 0.035 Uiso 1 1 calc R U . . .
C3 C 1.0709(6) 0.8726(3) -0.0811(3) 0.0199(9) Uani 1 1 d . . . . .
C4 C 1.2538(6) 0.8724(3) -0.0798(3) 0.0195(9) Uani 1 1 d . . . . .
O4W O 0.6064(8) 0.6627(4) -0.0173(5) 0.0691(15) Uani 1 1 d G . . . .
H4WA H 0.670725 0.620797 -0.013585 0.104 Uiso 1 1 d G U . . .
H4WB H 0.555739 0.648895 0.027610 0.104 Uiso 1 1 d DG U . . .
O5W O 1.1992(9) 0.6321(4) 0.0292(4) 0.088(2) Uani 1 1 d DG . . . .
H5WA H 1.247997 0.674668 -0.002333 0.132 Uiso 1 1 d DG U . . .
H5WB H 1.273712 0.640748 0.089507 0.132 Uiso 1 1 d G U . . .
C2 C 0.4516(7) 0.5780(4) 0.2496(4) 0.0296(11) Uani 1 1 d . . . . .
C1 C 0.5807(6) 0.5578(3) 0.3451(4) 0.0266(10) Uani 1 1 d . . . . .
O2W O 0.9227(8) 0.5551(5) 0.2539(5) 0.0773(18) Uani 1 1 d G . . . .
H2WA H 0.918720 0.580428 0.198588 0.116 Uiso 1 1 d G U . . .
H2WB H 0.857283 0.582102 0.279289 0.116 Uiso 1 1 d G U . . .
O3W O 0.8816(10) 0.5799(5) 0.0587(6) 0.093(2) Uani 1 1 d G . . . .
H3WA H 0.972897 0.586374 0.041139 0.139 Uiso 1 1 d DG U . . .
H3WB H 0.821272 0.518782 0.030894 0.139 Uiso 1 1 d G 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'
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 0 0.0338
0 -1 0 0.0338
0 -2 -5 0.0217
0 2 5 0.0217
5 0 -3 0.0748
-5 0 3 0.0748
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
Mo4 Mo3 Mo2 92.008(12) . . ?
O11 Mo3 Mo4 36.23(8) . . ?
O11 Mo3 Mo2 125.80(8) . . ?
O11 Mo3 O7 78.85(11) . . ?
O11 Mo3 O7 77.75(10) . 2_676 ?
O6 Mo3 Mo4 125.67(9) . . ?
O6 Mo3 Mo2 35.96(8) . . ?
O6 Mo3 O11 150.73(12) . . ?
O6 Mo3 O7 79.50(11) . . ?
O6 Mo3 O7 77.89(11) . 2_676 ?
O13 Mo3 Mo4 131.89(10) . . ?
O13 Mo3 Mo2 131.95(10) . . ?
O13 Mo3 O11 95.67(13) . . ?
O13 Mo3 O6 96.02(13) . . ?
O13 Mo3 O7 80.40(12) . 2_676 ?
O13 Mo3 O7 155.74(13) . . ?
O7 Mo3 Mo4 46.19(7) . . ?
O7 Mo3 Mo4 85.72(7) 2_676 . ?
O7 Mo3 Mo2 46.99(7) . . ?
O7 Mo3 Mo2 85.57(7) 2_676 . ?
O7 Mo3 O7 75.35(12) . 2_676 ?
O12 Mo3 Mo4 89.25(11) . . ?
O12 Mo3 Mo2 90.99(11) . . ?
O12 Mo3 O11 100.24(13) . . ?
O12 Mo3 O6 102.26(14) . . ?
O12 Mo3 O13 105.70(15) . . ?
O12 Mo3 O7 98.54(13) . . ?
O12 Mo3 O7 173.80(13) . 2_676 ?
O11 Mo4 Mo3 35.98(8) . . ?
O11 Mo4 O6 72.48(11) . 2_676 ?
O11 Mo4 O7 74.24(11) . . ?
O6 Mo4 Mo3 79.86(7) 2_676 . ?
O8 Mo4 Mo3 119.11(9) . . ?
O8 Mo4 O11 147.19(12) . . ?
O8 Mo4 O6 83.33(12) . 2_676 ?
O8 Mo4 O7 77.53(11) . . ?
O7 Mo4 Mo3 41.60(7) . . ?
O7 Mo4 O6 72.32(10) . 2_676 ?
O10 Mo4 Mo3 135.79(11) . . ?
O10 Mo4 O11 99.84(14) . . ?
O10 Mo4 O6 88.28(12) . 2_676 ?
O10 Mo4 O8 101.27(14) . . ?
O10 Mo4 O7 160.58(12) . . ?
O9 Mo4 Mo3 84.52(10) . . ?
O9 Mo4 O11 96.36(14) . . ?
O9 Mo4 O6 164.12(12) . 2_676 ?
O9 Mo4 O8 102.01(14) . . ?
O9 Mo4 O7 94.05(12) . . ?
O9 Mo4 O10 105.07(15) . . ?
O8 Mo1 O13 77.51(12) . 2_676 ?
O8 Mo1 O7 73.36(11) . . ?
O13 Mo1 O7 69.94(10) 2_676 . ?
O3 Mo1 O8 144.79(13) . . ?
O3 Mo1 O13 77.55(12) . 2_676 ?
O3 Mo1 O7 74.96(11) . . ?
O1 Mo1 O8 98.02(14) . . ?
O1 Mo1 O13 162.14(14) . 2_676 ?
O1 Mo1 O3 98.15(15) . . ?
O1 Mo1 O7 92.20(13) . . ?
O1 Mo1 O2 105.12(17) . . ?
O2 Mo1 O8 101.09(16) . . ?
O2 Mo1 O13 92.73(14) . 2_676 ?
O2 Mo1 O3 104.53(16) . . ?
O2 Mo1 O7 162.48(14) . . ?
O11 Mo2 Mo3 79.36(7) 2_676 . ?
O11 Mo2 O7 71.91(10) 2_676 . ?
O6 Mo2 Mo3 35.24(8) . . ?
O6 Mo2 O11 72.60(11) . 2_676 ?
O6 Mo2 O7 73.48(11) . . ?
O3 Mo2 Mo3 118.81(9) . . ?
O3 Mo2 O11 82.73(12) . 2_676 ?
O3 Mo2 O6 146.40(12) . . ?
O3 Mo2 O7 77.43(11) . . ?
O7 Mo2 Mo3 41.38(7) . . ?
O5 Mo2 Mo3 136.80(12) . . ?
O5 Mo2 O11 89.97(13) . 2_676 ?
O5 Mo2 O6 101.61(15) . . ?
O5 Mo2 O3 100.80(16) . . ?
O5 Mo2 O7 161.88(13) . . ?
O5 Mo2 O4 105.29(16) . . ?
O4 Mo2 Mo3 85.60(11) . . ?
O4 Mo2 O11 163.77(13) . 2_676 ?
O4 Mo2 O6 98.42(14) . . ?
O4 Mo2 O3 99.43(15) . . ?
O4 Mo2 O7 92.75(13) . . ?
O19 Co2 N8 90.85(15) . . ?
O19 Co2 N5 89.32(14) . . ?
O19 Co2 N6 176.41(15) . . ?
O19 Co2 N7 90.15(15) . . ?
O18 Co2 O19 85.48(13) . . ?
O18 Co2 N8 176.13(15) . . ?
O18 Co2 N5 90.53(15) . . ?
O18 Co2 N6 90.94(15) . . ?
O18 Co2 N7 89.17(15) . . ?
N8 Co2 N5 90.67(16) . . ?
N8 Co2 N7 89.60(17) . . ?
N6 Co2 N8 92.74(17) . . ?
N6 Co2 N5 90.56(16) . . ?
N6 Co2 N7 89.95(16) . . ?
N7 Co2 N5 179.41(17) . . ?
O14 Co1 N4 89.43(15) . . ?
O14 Co1 N2 175.10(15) . . ?
O14 Co1 N3 90.44(15) . . ?
O14 Co1 N1 88.90(16) . . ?
O15 Co1 O14 85.52(14) . . ?
O15 Co1 N4 89.43(16) . . ?
O15 Co1 N2 89.82(16) . . ?
O15 Co1 N3 175.48(16) . . ?
O15 Co1 N1 91.26(17) . . ?
N4 Co1 N1 178.14(18) . . ?
N2 Co1 N4 92.06(17) . . ?
N2 Co1 N3 94.27(17) . . ?
N2 Co1 N1 89.67(18) . . ?
N3 Co1 N4 88.49(17) . . ?
N3 Co1 N1 90.69(18) . . ?
Mo3 O11 Mo4 107.79(13) . . ?
Mo3 O11 Mo2 110.73(12) . 2_676 ?
Mo4 O11 Mo2 103.58(12) . 2_676 ?
C4 O19 Co2 113.0(3) . . ?
Mo3 O6 Mo4 109.87(12) . 2_676 ?
Mo3 O6 Mo2 108.81(13) . . ?
Mo2 O6 Mo4 102.93(12) . 2_676 ?
Mo4 O8 Mo1 117.44(15) . . ?
Mo3 O13 Mo1 118.12(15) . 2_676 ?
C3 O18 Co2 113.0(3) . . ?
Mo2 O3 Mo1 116.50(15) . . ?
C1 O14 Co1 113.1(3) . . ?
Mo3 O7 Mo3 104.65(11) . 2_676 ?
Mo3 O7 Mo4 92.21(10) . . ?
Mo3 O7 Mo1 163.79(14) . . ?
Mo3 O7 Mo1 91.53(9) 2_676 . ?
Mo3 O7 Mo2 91.63(10) . . ?
Mo4 O7 Mo3 97.44(10) . 2_676 ?
Mo4 O7 Mo1 86.45(9) . . ?
Mo4 O7 Mo2 163.53(14) . . ?
Mo2 O7 Mo3 97.07(10) . 2_676 ?
Mo2 O7 Mo1 85.40(9) . . ?
C2 O15 Co1 112.8(3) . . ?
H1WA O1W H1WB 104.4 . . ?
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 . . ?
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 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 . . ?
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 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 . . ?
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 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 . . ?
O18 C3 C4 114.0(4) . . ?
O20 C3 O18 125.1(4) . . ?
O20 C3 C4 120.9(4) . . ?
O19 C4 C3 114.4(4) . . ?
O21 C4 O19 125.9(4) . . ?
O21 C4 C3 119.6(4) . . ?
H4WA O4W H4WB 104.4 . . ?
H5WA O5W H5WB 104.5 . . ?
O15 C2 C1 114.2(4) . . ?
O17 C2 O15 125.5(5) . . ?
O17 C2 C1 120.3(5) . . ?
O14 C1 C2 114.1(4) . . ?
O16 C1 O14 124.1(5) . . ?
O16 C1 C2 121.8(5) . . ?
H2WA O2W H2WB 104.6 . . ?
H3WA O3W H3WB 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
Mo3 Mo4 3.2008(4) . ?
Mo3 Mo2 3.2158(4) . ?
Mo3 O11 1.975(3) . ?
Mo3 O6 1.960(3) . ?
Mo3 O13 1.757(3) . ?
Mo3 O7 2.365(3) 2_676 ?
Mo3 O7 2.126(3) . ?
Mo3 O12 1.680(3) . ?
Mo4 O11 1.987(3) . ?
Mo4 O6 2.326(3) 2_676 ?
Mo4 O8 1.886(3) . ?
Mo4 O7 2.312(3) . ?
Mo4 O10 1.711(3) . ?
Mo4 O9 1.706(3) . ?
Mo1 O8 1.931(3) . ?
Mo1 O13 2.254(3) 2_676 ?
Mo1 O3 1.917(3) . ?
Mo1 O7 2.449(3) . ?
Mo1 O1 1.702(3) . ?
Mo1 O2 1.707(3) . ?
Mo2 O11 2.315(3) 2_676 ?
Mo2 O6 1.995(3) . ?
Mo2 O3 1.913(3) . ?
Mo2 O7 2.352(3) . ?
Mo2 O5 1.698(3) . ?
Mo2 O4 1.700(3) . ?
Co2 O19 1.920(3) . ?
Co2 O18 1.914(3) . ?
Co2 N8 1.948(4) . ?
Co2 N5 1.955(4) . ?
Co2 N6 1.946(4) . ?
Co2 N7 1.948(4) . ?
Co1 O14 1.908(3) . ?
Co1 O15 1.908(3) . ?
Co1 N4 1.956(4) . ?
Co1 N2 1.939(4) . ?
Co1 N3 1.945(4) . ?
Co1 N1 1.956(4) . ?
O19 C4 1.275(5) . ?
O18 C3 1.285(5) . ?
O14 C1 1.275(6) . ?
O21 C4 1.234(6) . ?
O20 C3 1.228(6) . ?
O15 C2 1.278(6) . ?
O1W H1WA 0.8701 . ?
O1W H1WB 0.8691 . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N8 H8A 0.9100 . ?
N8 H8B 0.9100 . ?
N8 H8C 0.9100 . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 H5C 0.9100 . ?
O16 C1 1.231(6) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 H6C 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 . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
O17 C2 1.232(6) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
C3 C4 1.552(6) . ?
O4W H4WA 0.8709 . ?
O4W H4WB 0.8716 . ?
O5W H5WA 0.8689 . ?
O5W H5WB 0.8712 . ?
C2 C1 1.547(7) . ?
O2W H2WA 0.8689 . ?
O2W H2WB 0.8690 . ?
O3W H3WA 0.8704 . ?
O3W H3WB 0.8692 . ?
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
Mo3 Mo4 O8 Mo1 20.0(2) . . . . ?
Mo4 Mo3 O13 Mo1 -74.84(18) . . . 2_676 ?
Mo2 Mo3 O13 Mo1 75.57(18) . . . 2_676 ?
Co2 O19 C4 O21 -178.6(4) . . . . ?
Co2 O19 C4 C3 0.3(4) . . . . ?
Co2 O18 C3 O20 -174.7(3) . . . . ?
Co2 O18 C3 C4 4.5(4) . . . . ?
Co1 O14 C1 O16 -177.7(4) . . . . ?
Co1 O14 C1 C2 3.3(5) . . . . ?
Co1 O15 C2 O17 174.7(4) . . . . ?
Co1 O15 C2 C1 -5.0(5) . . . . ?
O11 Mo3 O13 Mo1 -76.04(16) . . . 2_676 ?
O11 Mo4 O8 Mo1 52.2(3) . . . . ?
O6 Mo3 O13 Mo1 77.08(16) . . . 2_676 ?
O6 Mo4 O8 Mo1 94.44(16) 2_676 . . . ?
O18 C3 C4 O19 -3.3(5) . . . . ?
O18 C3 C4 O21 175.7(4) . . . . ?
O7 Mo3 O13 Mo1 0.48(14) 2_676 . . 2_676 ?
O7 Mo3 O13 Mo1 -0.7(4) . . . 2_676 ?
O7 Mo4 O8 Mo1 21.14(15) . . . . ?
O10 Mo4 O8 Mo1 -178.67(16) . . . . ?
O20 C3 C4 O19 175.9(4) . . . . ?
O20 C3 C4 O21 -5.1(6) . . . . ?
O15 C2 C1 O14 1.2(6) . . . . ?
O15 C2 C1 O16 -177.9(4) . . . . ?
O9 Mo4 O8 Mo1 -70.40(19) . . . . ?
O12 Mo3 O13 Mo1 -178.36(15) . . . 2_676 ?
O17 C2 C1 O14 -178.5(4) . . . . ?
O17 C2 C1 O16 2.4(7) . . . . ?
