# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2404581'
loop_
_audit_author_name
_audit_author_address
'Dino Kuzman'
;University of Zagreb
Croatia
;
_audit_update_record             
;
2025-01-07 deposited with the CCDC.	2025-01-10 downloaded from the CCDC.
;
_audit_creation_date             2025-01-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4465(3)
_cell_length_b                   10.7769(3)
_cell_length_c                   15.2702(4)
_cell_angle_alpha                106.856(2)
_cell_angle_beta                 93.852(2)
_cell_angle_gamma                96.451(2)
_cell_volume                     1470.20(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    11692
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      75.9940
_cell_measurement_theta_min      4.4880
_shelx_estimated_absorpt_T_max   0.549
_shelx_estimated_absorpt_T_min   0.259
_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_absorpt_special_details   ?
_exptl_crystal_colour            'dark pink'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1138
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

_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.029
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5445
_reflns_number_total             5927
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_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_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.043
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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_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 ?

_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
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9
_database_code_depnum_ccdc_archive 'CCDC 2404587'
loop_
_audit_author_name
_audit_author_address
'Dino Kuzman'
;University of Zagreb
Croatia
;
_audit_update_record             
;
2024-11-22 deposited with the CCDC.	2025-01-10 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT306_9                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O23 Check 
RESPONSE: There are 9 water molecules in the unit cell obviously 
interconnected by a network of hydrogen bonds, However, the hydrogen 
atoms on the water molecules could neither be located from the electron 
difference map, nor could their locations be unequivocally deduced on 
the basis of hydrogen bond network. Therefore they have been left out of 
the model
;
# end Validation Reply Form


_audit_creation_date             2024-11-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9160(2)
_cell_length_b                   12.5833(3)
_cell_length_c                   15.4115(3)
_cell_angle_alpha                108.216(2)
_cell_angle_beta                 94.540(2)
_cell_angle_gamma                103.045(2)
_cell_volume                     1401.85(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    25534
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      79.6790
_cell_measurement_theta_min      3.8340
_shelx_estimated_absorpt_T_max   0.642
_shelx_estimated_absorpt_T_min   0.049
_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_absorpt_special_details   ?
_exptl_crystal_colour            'light pink'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.592
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5245
_reflns_number_total             5928
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_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_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.078
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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_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 ?

_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
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 2404584'
loop_
_audit_author_name
_audit_author_address
'Dino Kuzman'
;University of Zagreb
Croatia
;
_audit_update_record             
;
2024-11-22 deposited with the CCDC.	2025-01-10 downloaded from the CCDC.
;
_audit_creation_date             2023-04-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Mo8 O26, 4(C2 H12 Co N4 O4), C4 H6 O4, 4(H2 O)'
_chemical_formula_sum            'C12 H62 Co4 Mo8 N16 O50'
_chemical_formula_weight         2234.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mo8 C12 Co4 O46 N16'
_chemical_oxdiff_usercomment     ' '
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4824(2)
_cell_length_b                   13.3673(2)
_cell_length_c                   14.0305(2)
_cell_angle_alpha                84.2600(10)
_cell_angle_beta                 73.105(2)
_cell_angle_gamma                71.519(2)
_cell_volume                     1443.65(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    26504
_cell_measurement_temperature    169.98(10)
_cell_measurement_theta_max      76.6750
_cell_measurement_theta_min      3.2930
_shelx_estimated_absorpt_T_max   0.378
_shelx_estimated_absorpt_T_min   0.076
_exptl_absorpt_coefficient_mu    23.654
_exptl_absorpt_correction_T_max  0.537
_exptl_absorpt_correction_T_min  0.071
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.92a (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_absorpt_special_details   ?
_exptl_crystal_colour            'dark pink'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1090
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 9 0.0950
0 8 0 0.0312
0 -8 0 0.0163
5 2 7 0.0903
-5 -4 -5 0.0645
3 5 -4 0.0524

_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.051
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.1440 0.1062 8.7806 0.4580 0.3987 0.7945
0.0619 8.2582 -0.0684 0.6497 0.4442 -0.6169
-0.0793 -8.2672 -0.2476 -0.6672 -0.4564 0.5886
4.6538 2.1343 6.8886 0.7421 -0.4495 0.4973
-5.1013 -3.9658 -5.3814 -0.8321 0.5062 -0.2267
3.4947 4.8010 -4.1979 0.3366 -0.6085 -0.7186

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34979
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.053
_diffrn_reflns_theta_min         3.292
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_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     24.00  61.00   0.50    0.20    --   47.03  77.00  60.00   74
  2  ω     25.00  53.00   0.50    0.20    --   47.03  77.00 120.00   56
  3  ω     84.00 120.00   0.50    0.20    --   47.03  77.00  60.00   72
  4  ω     24.00  84.00   0.50    0.20    --   47.03  77.00   0.00  120
  5  ω     32.00  74.00   0.50    0.20    --   47.03  57.00 -30.00   84
  6  ω     24.00  50.00   0.50    0.20    --   47.03  77.00 -60.00   52
  7  ω     36.00  65.00   0.50    0.20    --   47.03  50.00 -62.00   58
  8  ω     24.00  60.00   0.50    0.20    --   47.03  77.00-120.00   72
  9  ω     24.00  55.00   0.50    0.20    --   47.03  77.00-180.00   62
 10  ω     84.00 110.00   0.50    0.20    --   47.03  77.00-180.00   52
 11  ω     95.00 120.00   0.50    0.20    --   47.03  50.00 -62.00   50
 12  ω     84.00 138.00   0.50    0.50    --  106.40  77.00 -60.00  108
 13  ω     84.00 139.00   0.50    0.50    --  106.40  77.00-180.00  110
 14  ω    143.00 176.00   0.50    0.50    --  106.40  77.00-180.00   66
 15  ω     93.00 131.00   0.50    0.50    --  106.40  57.00-150.00   76
 16  ω     87.00 177.00   0.50    0.50    --  106.40  77.00 -30.00  180
 17  ω     98.00 178.00   0.50    0.50    --  106.40  57.00  30.00  160
 18  ω     98.00 172.00   0.50    0.50    --  106.40  57.00  90.00  148
 19  ω    138.00 167.00   0.50    0.50    --  106.40  57.00  60.00   58
 20  ω     95.00 134.00   0.50    0.50    --  106.40  57.00  60.00   78
 21  ω     96.00 128.00   0.50    0.50    --  106.40  57.00 150.00   64
 22  ω     93.00 177.00   0.50    0.50    --  106.40  38.00 150.00  168
 23  ω     91.00 168.00   0.50    0.50    --  106.40  77.00   0.00  154
 24  ω    101.00 177.00   0.50    0.50    --  106.40  50.00 -62.00  152
 25  ω     96.00 141.00   0.50    0.50    --  106.40  19.00 -60.00   90
 26  ω    139.00 178.00   0.50    0.50    --  106.40  19.00-120.00   78
 27  ω    141.00 170.00   0.50    0.50    --  106.40  57.00-150.00   58
 28  ω    151.00 177.00   0.50    0.50    --  106.40 125.00-120.00   52
 29  ω     97.00 142.00   0.50    0.50    --  106.40 125.00-120.00   90
 30  ω     24.00  57.00   0.50    0.20    --   47.03 -50.00 150.00   66
 31  ω    -24.00  19.00   0.50    0.20    --   47.03 -50.00 150.00   86
 32  ω     34.00  66.00   0.50    0.50    --  106.40 -57.00  60.00   64
 33  ω     34.00  59.00   0.50    0.50    --  106.40 -57.00 -30.00   50
 34  ω     39.00  65.00   0.50    0.50    --  106.40 -57.00 -60.00   52
 35  ω     34.00  66.00   0.50    0.50    --  106.40 -57.00-120.00   64
 36  ω     34.00 103.00   0.50    0.50    --  106.40 -99.00-120.00  138
 37  ω     44.00 108.00   0.50    0.50    --  106.40-125.00-180.00  128
 38  ω     34.00  94.00   0.50    0.20    --   47.03-125.00-180.00  120
 39  ω     34.00  65.00   0.50    0.50    --  106.40 -99.00-180.00   62
 40  ω     45.00 110.00   0.50    0.50    --  106.40-125.00 -30.00  130
 41  ω     79.00 105.00   0.50    0.50    --  106.40 -99.00 -30.00   52
 42  ω     37.00  62.00   0.50    0.50    --  106.40-125.00   0.00   50
 43  ω     35.00  62.00   0.50    0.50    --  106.40 -99.00 -30.00   54
 44  ω     78.00 105.00   0.50    0.50    --  106.40-125.00   0.00   54
 45  ω     41.00  88.00   0.50    0.50    --  106.40 -99.00  60.00   94
 46  ω     37.00 111.00   0.50    0.50    --  106.40-125.00  60.00  148
 47  ω     80.00 105.00   0.50    0.50    --  106.40 -99.00  90.00   50
 48  ω     38.00  72.00   0.50    0.50    --  106.40 -99.00  90.00   68
 49  ω     35.00  87.00   0.50    0.50    --  106.40 -99.00-150.00  104
 50  ω     69.00 106.00   0.50    0.50    --  106.40 -99.00-180.00   74
 51  ω    -60.00 -17.00   0.50    0.50    --  -86.25  57.00 150.00   86
 52  ω    -51.00  16.00   0.50    0.20    --  -47.03  50.00 -62.00  134
 53  ω    -57.00 -16.00   0.50    0.50    --  -86.25  50.00 -62.00   82
 54  ω   -117.00 -71.00   0.50    0.20    --  -47.03 -38.00 -60.00   92
 55  ω    -76.00 -33.00   0.50    0.20    --  -47.03 -52.00 103.40   86
 56  ω    -77.00 -45.00   0.50    0.20    --  -47.03 -50.00 150.00   64
 57  ω   -114.00 -86.00   0.50    0.20    --  -47.03 -38.00 120.00   56
 58  ω   -117.00 -85.00   0.50    0.20    --  -47.03 -52.00 103.40   64
 59  ω    -59.00 -34.00   0.50    0.20    --  -47.03 -38.00 120.00   50
 60  ω    -67.00 -37.00   0.50    0.20    --  -47.03 -38.00 -60.00   60
 61  ω    -74.00 -34.00   0.50    0.20    --  -47.03 -38.00-150.00   80
 62  ω    -65.00 -35.00   0.50    0.20    --  -47.03 -19.00-180.00   60
 63  ω   -105.00 -74.00   0.50    0.20    --  -47.03 -19.00-180.00   62
 64  ω    -90.00 -63.00   0.50    0.50    --  -86.25 -77.00  60.00   54
 65  ω    -88.00 -63.00   0.50    0.50    --  -86.25 -77.00  90.00   50
 66  ω    -88.00 -63.00   0.50    0.50    --  -86.25 -77.00  81.30   50
 67  ω    -88.00 -63.00   0.50    0.50    --  -86.25 -77.00 150.00   50
 68  ω   -151.00-125.00   0.50    0.50    --  -86.25 -77.00  90.00   52
 69  ω   -153.00-128.00   0.50    0.50    --  -86.25 -77.00 150.00   50
 70  ω   -156.00-126.00   0.50    0.50    --  -86.25 -77.00  60.00   60
 71  ω    -90.00 -64.00   0.50    0.50    --  -86.25 -77.00   0.00   52
 72  ω    -88.00 -63.00   0.50    0.50    --  -86.25 -77.00 -30.00   50
 73  ω    -88.00 -63.00   0.50    0.50    --  -86.25 -77.00 -60.00   50
 74  ω    -93.00 -68.00   0.50    0.50    --  -86.25 -77.00-120.00   50
 75  ω    -88.00 -63.00   0.50    0.50    --  -86.25 -77.00-180.00   50
 76  ω    -95.00 -65.00   0.50    0.50    --  -86.25 -77.00-150.00   60
 77  ω   -154.00-129.00   0.50    0.50    --  -86.25 -77.00-150.00   50
 78  ω   -159.00-120.00   0.50    0.50    --  -86.25 -77.00-120.00   78
 79  ω   -148.00 -66.00   0.50    0.50    --  -86.25 -74.00-113.16  164
 80  ω    -91.00 -64.00   0.50    0.50    --  -86.25 -75.00 -97.19   54
 81  ω    -91.00 -66.00   0.50    0.50    --  -86.25 -75.00 -42.06   50
 82  ω   -147.00-121.00   0.50    0.50    --  -86.25 -75.00 -42.06   52
 83  ω   -144.00-118.00   0.50    0.50    --  -86.25 -74.00  37.41   52
 84  ω    -92.00 -65.00   0.50    0.50    --  -86.25 -76.00 109.74   54
 85  ω    -96.00 -65.00   0.50    0.50    --  -86.25 -72.00 117.66   62
 86  ω    -91.00 -65.00   0.50    0.50    --  -86.25 -74.00  37.41   52
 87  ω    -93.00 -67.00   0.50    0.50    --  -86.25 -69.00 -22.41   52
 88  ω   -150.00-124.00   0.50    0.50    --  -86.25 -68.00  10.58   52
 89  ω   -109.00 -73.00   0.50    0.50    --  -86.25 -57.00 137.36   72
 90  ω    -93.00 -67.00   0.50    0.50    --  -86.25 -68.00  10.58   52
 91  ω    -99.00 -73.00   0.50    0.50    --  -86.25 -50.00 150.00   52
 92  ω    -91.00 -65.00   0.50    0.50    --  -86.25 -72.00 -79.12   52
 93  ω    -91.00 -66.00   0.50    0.50    --  -86.25 -71.00-137.41   50
 94  ω   -148.00-123.00   0.50    0.50    --  -86.25 -71.00-137.41   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0487304000
_diffrn_orient_matrix_UB_12      0.0787286000
_diffrn_orient_matrix_UB_13      0.0504140000
_diffrn_orient_matrix_UB_21      -0.1929995000
_diffrn_orient_matrix_UB_22      0.0556290000
_diffrn_orient_matrix_UB_23      0.0479040000
_diffrn_orient_matrix_UB_31      0.0056680000
_diffrn_orient_matrix_UB_32      -0.0739886000
_diffrn_orient_matrix_UB_33      0.0912838000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5734
_reflns_number_total             5921
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.92a (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)'
_refine_diff_density_max         1.645
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       0.00092(6)
_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   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         5921
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.076
_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)+(0.0571P)²+2.6459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0909
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O8-H1WA
 2.031 with sigma of 0.1
3.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6D,H6E)
3.c Idealised Me refined as rotating group:
 N5(H5A,H5B,H5C), N1(H1A,H1B,H1C), N2(H2A,H2B,H2C), N4(H4A,H4B,H4C), N6(H6A,
 H6B,H6C), N3(H3A,H3B,H3C), N7(H7A,H7B,H7C), N8(H8A,H8B,H8C)
3.d Idealised tetrahedral OH refined as rotating group:
 O22(H22)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 1.18966(3) 0.03062(2) 0.00040(2) 0.01414(9) Uani 1 1 d . . . . .
Mo2 Mo 0.90380(4) 0.03219(2) 0.21003(2) 0.01596(9) Uani 1 1 d . . . . .
Mo4 Mo 0.90554(4) 0.20288(2) -0.08970(2) 0.01679(9) Uani 1 1 d . . . . .
Mo1 Mo 0.61556(4) 0.20834(2) 0.12274(2) 0.01834(10) Uani 1 1 d . . . . .
Co2 Co 0.33348(7) 0.95154(4) 0.38195(4) 0.01479(13) Uani 1 1 d . . . . .
Co1 Co 0.89196(7) 0.50928(4) 0.34404(4) 0.01571(14) Uani 1 1 d . . . . .
O7 O 1.1359(3) -0.04855(19) 0.12394(18) 0.0156(5) Uani 1 1 d . . . . .
O11 O 1.1363(3) 0.09268(19) -0.12326(18) 0.0164(5) Uani 1 1 d . . . . .
O4 O 0.6672(3) 0.1008(2) 0.22107(18) 0.0179(5) Uani 1 1 d . . . . .
O3 O 0.6679(3) 0.2394(2) -0.0187(2) 0.0200(5) Uani 1 1 d . . . . .
O15 O 0.6678(3) 0.6097(2) 0.36274(19) 0.0203(5) Uani 1 1 d . . . . .
O9 O 1.3883(3) -0.0603(2) -0.0556(2) 0.0196(5) Uani 1 1 d . . . . .
O19 O 0.4108(3) 1.0588(2) 0.41751(19) 0.0183(5) Uani 1 1 d . . . . .
O18 O 0.1083(3) 1.0519(2) 0.41840(19) 0.0187(5) Uani 1 1 d . . . . .
O10 O 0.9123(3) 0.0947(2) 0.04903(18) 0.0161(5) Uani 1 1 d . . . . .
O14 O 0.8227(3) 0.48622(19) 0.48495(19) 0.0182(5) Uani 1 1 d . . . . .
O20 O -0.0140(3) 1.2223(2) 0.4589(2) 0.0266(6) Uani 1 1 d . . . . .
O17 O 0.4219(3) 0.6683(2) 0.4820(2) 0.0234(6) Uani 1 1 d . . . . .
O16 O 0.5884(3) 0.5329(2) 0.6138(2) 0.0234(6) Uani 1 1 d . . . . .
O6 O 0.8891(4) -0.0507(2) 0.31246(19) 0.0217(5) Uani 1 1 d . . . . .
O21 O 0.3050(4) 1.2231(2) 0.4757(2) 0.0254(6) Uani 1 1 d . . . . .
O8 O 1.2404(3) 0.1295(2) 0.0390(2) 0.0214(5) Uani 1 1 d D . . . .
O22 O 0.4610(4) 0.4514(3) 0.8047(2) 0.0329(7) Uani 1 1 d . . . . .
H22 H 0.508154 0.460003 0.744250 0.049 Uiso 1 1 calc R U . . .
O13 O 0.8920(4) 0.2459(2) -0.2066(2) 0.0242(6) Uani 1 1 d . . . . .
N5 N 0.3003(4) 0.8980(2) 0.5183(2) 0.0185(6) Uani 1 1 d . . . . .
H5A H 0.331477 0.826326 0.517862 0.022 Uiso 1 1 calc R U . . .
H5B H 0.187100 0.923969 0.552653 0.022 Uiso 1 1 calc R U . . .
H5C H 0.366798 0.918771 0.547987 0.022 Uiso 1 1 calc R U . . .
O23 O 0.6889(4) 0.4850(3) 0.8264(2) 0.0315(7) Uani 1 1 d . . . . .
O12 O 0.9698(4) 0.2940(2) -0.0468(2) 0.0246(6) Uani 1 1 d . . . . .
O5 O 0.9702(4) 0.1290(2) 0.2405(2) 0.0240(6) Uani 1 1 d . . . . .
O1 O 0.6839(4) 0.3009(2) 0.1592(2) 0.0259(6) Uani 1 1 d . . . . .
N1 N 0.8069(4) 0.3943(3) 0.3251(2) 0.0210(6) Uani 1 1 d . . . . .
H1A H 0.861938 0.367290 0.262961 0.025 Uiso 1 1 calc R U . . .
H1B H 0.691108 0.419535 0.332265 0.025 Uiso 1 1 calc R U . . .
H1C H 0.828227 0.342721 0.371326 0.025 Uiso 1 1 calc R U . . .
O2 O 0.3952(4) 0.2523(2) 0.1610(2) 0.0291(6) Uani 1 1 d . . . . .
N2 N 1.1171(4) 0.4045(2) 0.3302(2) 0.0210(6) Uani 1 1 d . . . . .
H2A H 1.146250 0.366349 0.274106 0.025 Uiso 1 1 calc R U . . .
H2B H 1.112602 0.360705 0.384225 0.025 Uiso 1 1 calc R U . . .
H2C H 1.197728 0.437592 0.325753 0.025 Uiso 1 1 calc R U . . .
N4 N 0.9804(4) 0.6193(2) 0.3713(2) 0.0209(6) Uani 1 1 d . . . . .
H4A H 1.035494 0.644546 0.312782 0.025 Uiso 1 1 calc R U . . .
H4B H 1.055943 0.591597 0.408668 0.025 Uiso 1 1 calc R U . . .
H4C H 0.890814 0.672813 0.405161 0.025 Uiso 1 1 calc R U . . .
N6 N 0.2462(4) 0.8451(2) 0.3489(2) 0.0203(6) Uani 1 1 d . . . . .
H6A H 0.304075 0.822594 0.285522 0.024 Uiso 1 1 calc R U . . .
H6B H 0.131396 0.873323 0.353836 0.024 Uiso 1 1 calc R U . . .
H6C H 0.262206 0.789482 0.391877 0.024 Uiso 1 1 calc R U . . .
N3 N 0.9386(4) 0.5427(3) 0.2034(2) 0.0241(7) Uani 1 1 d . . . . .
H3A H 0.987580 0.481891 0.167840 0.029 Uiso 1 1 calc R U . . .
H3B H 1.012255 0.582399 0.187300 0.029 Uiso 1 1 calc R U . . .
H3C H 0.837895 0.579410 0.188833 0.029 Uiso 1 1 calc R U . . .
O1W O 1.0675(5) 0.3420(3) 0.1177(3) 0.0474(9) Uani 1 1 d G . . . .
H1WA H 1.166263 0.292534 0.107393 0.071 Uiso 1 1 d DG U . . .
H1WB H 1.010222 0.321874 0.084973 0.071 Uiso 1 1 d G U . . .
N7 N 0.5701(4) 0.8581(3) 0.3422(3) 0.0215(6) Uani 1 1 d . . . . .
H7A H 0.581843 0.815890 0.291970 0.026 Uiso 1 1 calc R U . . .
H7B H 0.594745 0.817528 0.395153 0.026 Uiso 1 1 calc R U . . .
H7C H 0.644290 0.897323 0.320851 0.026 Uiso 1 1 calc R U . . .
N8 N 0.3633(4) 1.0083(3) 0.2464(2) 0.0214(6) Uani 1 1 d . . . . .
H8A H 0.401765 0.954432 0.202540 0.026 Uiso 1 1 calc R U . . .
H8B H 0.441760 1.044620 0.233575 0.026 Uiso 1 1 calc R U . . .
H8C H 0.260249 1.052456 0.240034 0.026 Uiso 1 1 calc R U . . .
O2W O 0.4568(6) 0.2103(4) -0.1442(3) 0.0565(11) Uani 1 1 d G . . . .
H2WA H 0.503331 0.241731 -0.113562 0.085 Uiso 1 1 d G U . . .
H2WB H 0.394544 0.180450 -0.096794 0.085 Uiso 1 1 d G U . . .
C4 C 0.2889(5) 1.1450(3) 0.4452(3) 0.0188(7) Uani 1 1 d . . . . .
C3 C 0.1099(5) 1.1427(3) 0.4409(3) 0.0187(7) Uani 1 1 d . . . . .
C1 C 0.6638(5) 0.5384(3) 0.5258(3) 0.0185(7) Uani 1 1 d . . . . .
C5 C 0.5470(5) 0.4756(3) 0.8605(3) 0.0228(8) Uani 1 1 d . . . . .
C6 C 0.4474(5) 0.4887(3) 0.9682(3) 0.0216(7) Uani 1 1 d . . . . .
H6D H 0.416186 0.423643 0.993102 0.026 Uiso 1 1 calc R U . . .
H6E H 0.338986 0.547624 0.974988 0.026 Uiso 1 1 calc R U . . .
C2 C 0.5717(5) 0.6125(3) 0.4536(3) 0.0193(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo3 Mo2 3.2195(4) . ?
Mo3 O7 1.952(2) . ?
Mo3 O11 1.958(2) . ?
Mo3 O9 1.748(3) . ?
Mo3 O10 2.353(2) 2_755 ?
Mo3 O10 2.154(2) . ?
Mo3 O8 1.692(3) . ?
Mo2 O7 2.008(2) . ?
Mo2 O11 2.322(2) 2_755 ?
Mo2 O4 1.891(3) . ?
Mo2 O10 2.318(3) . ?
Mo2 O6 1.724(3) . ?
Mo2 O5 1.699(3) . ?
Mo4 O7 2.316(2) 2_755 ?
Mo4 O11 2.000(3) . ?
Mo4 O3 1.898(3) . ?
Mo4 O10 2.309(2) . ?
Mo4 O13 1.707(3) . ?
Mo4 O12 1.703(3) . ?
Mo1 O4 1.928(3) . ?
Mo1 O3 1.936(3) . ?
Mo1 O9 2.289(3) 2_755 ?
Mo1 O10 2.467(2) . ?
Mo1 O1 1.698(3) . ?
Mo1 O2 1.706(3) . ?
Co2 O19 1.915(2) . ?
Co2 O18 1.912(3) . ?
Co2 N5 1.947(3) . ?
Co2 N6 1.947(3) . ?
Co2 N7 1.949(3) . ?
Co2 N8 1.952(3) . ?
Co1 O15 1.910(3) . ?
Co1 O14 1.915(3) . ?
Co1 N1 1.962(3) . ?
Co1 N2 1.946(3) . ?
Co1 N4 1.963(3) . ?
Co1 N3 1.932(3) . ?
O15 C2 1.295(4) . ?
O19 C4 1.283(4) . ?
O18 C3 1.289(4) . ?
O14 C1 1.291(4) . ?
O20 C3 1.221(5) . ?
O17 C2 1.222(4) . ?
O16 C1 1.221(5) . ?
O21 C4 1.228(5) . ?
O22 H22 0.8400 . ?
O22 C5 1.336(5) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 H5C 0.9100 . ?
O23 C5 1.201(5) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 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 . ?
O1W H1WA 0.8700 . ?
O1W H1WB 0.8695 . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N7 H7C 0.9100 . ?
N8 H8A 0.9100 . ?
N8 H8B 0.9100 . ?
N8 H8C 0.9100 . ?
O2W H2WA 0.8699 . ?
O2W H2WB 0.8699 . ?
C4 C3 1.548(5) . ?
C1 C2 1.545(5) . ?
C5 C6 1.498(5) . ?
C6 C6 1.540(7) 2_667 ?
C6 H6D 0.9900 . ?
C6 H6E 0.9900 . ?

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
O7 Mo3 Mo2 36.18(7) . . ?
O7 Mo3 O11 150.21(10) . . ?
O7 Mo3 O10 78.83(10) . . ?
O7 Mo3 O10 78.22(10) . 2_755 ?
O11 Mo3 Mo2 124.31(7) . . ?
O11 Mo3 O10 77.75(9) . 2_755 ?
O11 Mo3 O10 78.31(10) . . ?
O9 Mo3 Mo2 133.03(9) . . ?
O9 Mo3 O7 96.86(11) . . ?
O9 Mo3 O11 96.57(12) . . ?
O9 Mo3 O10 156.61(11) . . ?
O9 Mo3 O10 81.11(10) . 2_755 ?
O10 Mo3 Mo2 46.02(7) . . ?
O10 Mo3 Mo2 85.77(6) 2_755 . ?
O10 Mo3 O10 75.50(10) . 2_755 ?
O8 Mo3 Mo2 90.63(9) . . ?
O8 Mo3 O7 101.79(12) . . ?
O8 Mo3 O11 100.20(12) . . ?
O8 Mo3 O9 105.05(13) . . ?
O8 Mo3 O10 98.32(11) . . ?
O8 Mo3 O10 173.74(11) . 2_755 ?
O7 Mo2 Mo3 35.04(7) . . ?
O7 Mo2 O11 72.10(9) . 2_755 ?
O7 Mo2 O10 73.91(9) . . ?
O11 Mo2 Mo3 78.93(6) 2_755 . ?
O4 Mo2 Mo3 120.27(8) . . ?
O4 Mo2 O7 147.56(10) . . ?
O4 Mo2 O11 83.67(10) . 2_755 ?
O4 Mo2 O10 78.30(10) . . ?
O10 Mo2 Mo3 41.97(6) . . ?
O10 Mo2 O11 71.87(9) . 2_755 ?
O6 Mo2 Mo3 134.85(9) . . ?
O6 Mo2 O7 99.81(12) . . ?
O6 Mo2 O11 88.21(11) . 2_755 ?
O6 Mo2 O4 100.67(12) . . ?
O6 Mo2 O10 160.07(11) . . ?
O5 Mo2 Mo3 84.64(10) . . ?
O5 Mo2 O7 95.81(12) . . ?
O5 Mo2 O11 163.36(11) . 2_755 ?
O5 Mo2 O4 102.60(12) . . ?
O5 Mo2 O10 94.09(12) . . ?
O5 Mo2 O6 105.46(14) . . ?
O11 Mo4 O7 72.35(9) . 2_755 ?
O11 Mo4 O10 73.88(9) . . ?
O3 Mo4 O7 84.29(10) . 2_755 ?
O3 Mo4 O11 147.98(11) . . ?
O3 Mo4 O10 78.44(10) . . ?
O10 Mo4 O7 72.46(9) . 2_755 ?
O13 Mo4 O7 87.85(11) . 2_755 ?
O13 Mo4 O11 99.99(12) . . ?
O13 Mo4 O3 100.71(13) . . ?
O13 Mo4 O10 160.30(11) . . ?
O12 Mo4 O7 164.70(12) . 2_755 ?
O12 Mo4 O11 96.53(12) . . ?
O12 Mo4 O3 101.47(13) . . ?
O12 Mo4 O10 94.63(12) . . ?
O12 Mo4 O13 104.75(14) . . ?
O4 Mo1 O3 143.94(10) . . ?
O4 Mo1 O9 76.92(10) . 2_755 ?
O4 Mo1 O10 73.93(10) . . ?
O3 Mo1 O9 76.92(10) . 2_755 ?
O3 Mo1 O10 73.84(10) . . ?
O9 Mo1 O10 69.23(9) 2_755 . ?
O1 Mo1 O4 99.07(13) . . ?
O1 Mo1 O3 98.52(13) . . ?
O1 Mo1 O9 162.60(12) . 2_755 ?
O1 Mo1 O10 93.37(11) . . ?
O1 Mo1 O2 106.01(14) . . ?
O2 Mo1 O4 101.69(13) . . ?
O2 Mo1 O3 103.31(13) . . ?
O2 Mo1 O9 91.39(11) . 2_755 ?
O2 Mo1 O10 160.60(12) . . ?
O19 Co2 N5 89.55(12) . . ?
O19 Co2 N6 177.84(12) . . ?
O19 Co2 N7 90.88(13) . . ?
O19 Co2 N8 89.72(13) . . ?
O18 Co2 O19 85.34(11) . . ?
O18 Co2 N5 90.21(12) . . ?
O18 Co2 N6 92.66(13) . . ?
O18 Co2 N7 175.70(12) . . ?
O18 Co2 N8 88.66(13) . . ?
N5 Co2 N7 91.81(14) . . ?
N5 Co2 N8 178.70(14) . . ?
N6 Co2 N5 89.67(14) . . ?
N6 Co2 N7 91.15(14) . . ?
N6 Co2 N8 91.03(14) . . ?
N7 Co2 N8 89.27(14) . . ?
O15 Co1 O14 85.64(11) . . ?
O15 Co1 N1 91.93(13) . . ?
O15 Co1 N2 177.71(13) . . ?
O15 Co1 N4 89.75(12) . . ?
O15 Co1 N3 88.51(13) . . ?
O14 Co1 N1 89.02(13) . . ?
O14 Co1 N2 92.17(12) . . ?
O14 Co1 N4 87.56(12) . . ?
O14 Co1 N3 174.15(13) . . ?
N1 Co1 N4 176.07(14) . . ?
N2 Co1 N1 87.36(14) . . ?
N2 Co1 N4 90.83(14) . . ?
N3 Co1 N1 91.02(14) . . ?
N3 Co1 N2 93.68(14) . . ?
N3 Co1 N4 92.59(14) . . ?
Mo3 O7 Mo2 108.77(11) . . ?
Mo3 O7 Mo4 109.47(11) . 2_755 ?
Mo2 O7 Mo4 103.66(10) . 2_755 ?
Mo3 O11 Mo2 109.96(11) . 2_755 ?
Mo3 O11 Mo4 108.98(11) . . ?
Mo4 O11 Mo2 103.71(11) . 2_755 ?
Mo2 O4 Mo1 116.43(12) . . ?
Mo4 O3 Mo1 116.34(13) . . ?
C2 O15 Co1 113.1(2) . . ?
Mo3 O9 Mo1 117.71(13) . 2_755 ?
C4 O19 Co2 113.4(2) . . ?
C3 O18 Co2 113.1(2) . . ?
Mo3 O10 Mo3 104.50(10) . 2_755 ?
Mo3 O10 Mo2 92.01(9) . . ?
Mo3 O10 Mo4 92.34(9) . . ?
Mo3 O10 Mo1 91.94(8) 2_755 . ?
Mo3 O10 Mo1 163.56(12) . . ?
Mo2 O10 Mo3 97.48(9) . 2_755 ?
Mo2 O10 Mo1 85.36(8) . . ?
Mo4 O10 Mo3 97.00(9) . 2_755 ?
Mo4 O10 Mo2 163.32(12) . . ?
Mo4 O10 Mo1 85.92(8) . . ?
C1 O14 Co1 112.9(2) . . ?
C5 O22 H22 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 . . ?
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 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 . . ?
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 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 . . ?
H1WA O1W H1WB 104.5 . . ?
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 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 . . ?
H2WA O2W H2WB 104.5 . . ?
O19 C4 C3 113.9(3) . . ?
O21 C4 O19 125.4(3) . . ?
O21 C4 C3 120.6(3) . . ?
O18 C3 C4 113.9(3) . . ?
O20 C3 O18 126.0(3) . . ?
O20 C3 C4 120.0(3) . . ?
O14 C1 C2 114.2(3) . . ?
O16 C1 O14 124.8(3) . . ?
O16 C1 C2 120.9(3) . . ?
O22 C5 C6 112.6(3) . . ?
O23 C5 O22 122.6(4) . . ?
O23 C5 C6 124.9(4) . . ?
C5 C6 C6 111.6(4) . 2_667 ?
C5 C6 H6D 109.3 . . ?
C5 C6 H6E 109.3 . . ?
C6 C6 H6D 109.3 2_667 . ?
C6 C6 H6E 109.3 2_667 . ?
H6D C6 H6E 108.0 . . ?
O15 C2 C1 113.9(3) . . ?
O17 C2 O15 124.4(4) . . ?
O17 C2 C1 121.7(3) . . ?

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 Mo2 O4 Mo1 -22.05(16) . . . . ?
Mo2 Mo3 O9 Mo1 75.70(16) . . . 2_755 ?
Co2 O19 C4 O21 176.5(3) . . . . ?
Co2 O19 C4 C3 -1.3(4) . . . . ?
Co2 O18 C3 O20 173.8(3) . . . . ?
Co2 O18 C3 C4 -6.9(4) . . . . ?
Co1 O15 C2 O17 -177.6(3) . . . . ?
Co1 O15 C2 C1 2.9(4) . . . . ?
Co1 O14 C1 O16 176.7(3) . . . . ?
Co1 O14 C1 C2 -4.1(4) . . . . ?
O7 Mo3 O9 Mo1 76.96(15) . . . 2_755 ?
O7 Mo2 O4 Mo1 -54.0(3) . . . . ?
O7 Mo4 O3 Mo1 94.77(14) 2_755 . . . ?
O11 Mo3 O9 Mo1 -76.38(15) . . . 2_755 ?
O11 Mo2 O4 Mo1 -95.28(14) 2_755 . . . ?
O11 Mo4 O3 Mo1 52.0(3) . . . . ?
O19 C4 C3 O18 5.6(5) . . . . ?
O19 C4 C3 O20 -175.1(3) . . . . ?
O10 Mo3 O9 Mo1 0.07(12) 2_755 . . 2_755 ?
O10 Mo3 O9 Mo1 -0.7(4) . . . 2_755 ?
O10 Mo2 O4 Mo1 -22.55(13) . . . . ?
O10 Mo4 O3 Mo1 21.55(13) . . . . ?
O14 C1 C2 O15 0.9(4) . . . . ?
O14 C1 C2 O17 -178.6(3) . . . . ?
O16 C1 C2 O15 -179.9(3) . . . . ?
O16 C1 C2 O17 0.6(5) . . . . ?
O6 Mo2 O4 Mo1 177.75(13) . . . . ?
O21 C4 C3 O18 -172.4(3) . . . . ?
O21 C4 C3 O20 7.0(6) . . . . ?
O8 Mo3 O9 Mo1 -178.83(14) . . . 2_755 ?
O22 C5 C6 C6 177.2(4) . . . 2_667 ?
O13 Mo4 O3 Mo1 -178.51(14) . . . . ?
O23 C5 C6 C6 -2.4(6) . . . 2_667 ?
O12 Mo4 O3 Mo1 -70.89(16) . . . . ?
O5 Mo2 O4 Mo1 69.08(16) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.727
_oxdiff_exptl_absorpt_empirical_full_min 0.647
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 2404586'
loop_
_audit_author_name
_audit_author_address
'Dino Kuzman'
;University of Zagreb
Croatia
;
_audit_update_record             
;
2024-11-22 deposited with the CCDC.	2025-01-10 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT306_8                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O5W Check 
RESPONSE: There are several water molecules in the assymetric unit obviously 
interconnected by a network of hydrogen bonds, However, the hydrogen atoms
on the (non-coordinated) water molecules could neither be located from the
electron difference map, nor could their locations be unequivocally deduced 
on the basis of hydrogen bond network. Therefore they have been left out of
the model
;
_vrf_PLAT430_8                   
;
PROBLEM: Short Inter D...A Contact  O1W      ..O2W      .       2.61 Ang.  
RESPONSE: See above
;
# end Validation Reply Form


_audit_creation_date             2024-11-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H4 Mo4 O16, 2(C2 H12 Co N4 O4), 3(H2O)'
_chemical_formula_sum            'C8 H34 Co2 Mo4 N8 O27'
_chemical_formula_weight         1176.05
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   27.0622(3)
_cell_length_b                   7.36240(10)
_cell_length_c                   33.9652(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.8440(10)
_cell_angle_gamma                90
_cell_volume                     6758.98(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    33621
_cell_measurement_temperature    169.98(10)
_cell_measurement_theta_max      77.1250
_cell_measurement_theta_min      2.6020
_shelx_estimated_absorpt_T_max   0.823
_shelx_estimated_absorpt_T_min   0.178
_exptl_absorpt_coefficient_mu    20.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.53a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4560
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            88875
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.368
_diffrn_reflns_theta_min         3.270
_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 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00 -14.00   0.50    0.40    --  -86.25  57.00-120.00  100
  2  ω    -83.00 -16.00   0.50    0.10    --  -47.29 125.00 -60.00  134
  3  ω    -41.00 -16.00   0.50    0.40    --  -86.25  61.00  75.00   50
  4  ω    -62.00  21.00   0.50    0.10    --  -47.29  61.00  75.00  166
  5  ω     82.00 113.00   0.50    0.10    --   47.29  64.00  14.56   62
  6  ω     86.00 120.00   0.50    0.10    --   47.29  61.00  75.00   68
  7  ω     31.00  82.00   0.50    0.10    --   47.29  61.00  75.00  102
  8  ω     33.00  72.00   0.50    0.10    --   47.29  57.00 150.00   78
  9  ω     31.00  77.00   0.50    0.10    --   47.29  64.00  14.56   92
 10  ω     32.00  58.00   0.50    0.10    --   47.29  57.00 120.00   52
 11  ω     33.00  63.00   0.50    0.10    --   47.29  57.00 -30.00   60
 12  ω     33.00  58.00   0.50    0.10    --   47.29  57.00   0.00   50
 13  ω     34.00  70.00   0.50    0.10    --   47.29  57.00 -60.00   72
 14  ω     33.00  65.00   0.50    0.10    --   47.29  57.00 -90.00   64
 15  ω     32.00  82.00   0.50    0.10    --   47.29  57.00-120.00  100
 16  ω     32.00  94.00   0.50    0.10    --   47.29  62.00-179.02  124
 17  ω     41.00  69.00   0.50    0.10    --   47.29  38.00 -60.00   56
 18  ω     86.00 119.00   0.50    0.10    --   47.29  57.00 -60.00   66
 19  ω     37.00  80.00   0.50    0.10    --   47.29  57.00  60.00   86
 20  ω     88.00 178.00   0.50    0.40    --  106.90  77.00  30.00  180
 21  ω    143.00 169.00   0.50    0.40    --  106.90  77.00 150.00   52
 22  ω     90.00 135.00   0.50    0.40    --  106.90  77.00 150.00   90
 23  ω     92.00 152.00   0.50    0.40    --  106.90  61.00  75.00  120
 24  ω     87.00 178.00   0.50    0.40    --  106.90  72.00 -73.76  182
 25  ω     96.00 177.00   0.50    0.40    --  106.90  57.00-180.00  162
 26  ω    118.00 178.00   0.50    0.40    --  106.90  77.00-150.00  120
 27  ω     92.00 155.00   0.50    0.40    --  106.90  57.00 -90.00  126
 28  ω     92.00 172.00   0.50    0.40    --  106.90  57.00 -30.00  160
 29  ω     99.00 175.00   0.50    0.40    --  106.90  57.00   0.00  152
 30  ω     96.00 167.00   0.50    0.40    --  106.90  57.00 120.00  142
 31  ω     98.00 172.00   0.50    0.40    --  106.90  57.00  90.00  148
 32  ω    137.00 165.00   0.50    0.40    --  106.90  57.00-150.00   56
 33  ω     98.00 129.00   0.50    0.40    --  106.90  57.00-150.00   62
 34  ω     35.00  65.00   0.50    0.40    --  106.90 -57.00 -90.00   60
 35  ω     36.00  71.00   0.50    0.40    --  106.90 -61.00 -62.00   70
 36  ω     34.00 103.00   0.50    0.40    --  106.90 -77.00  30.00  138
 37  ω    -19.00  21.00   0.50    0.10    --   47.29 -61.00 -62.00   80
 38  ω     35.00  78.00   0.50    0.10    --   47.29-125.00 -30.00   86
 39  ω     44.00 112.00   0.50    0.40    --  106.90-125.00-180.00  136
 40  ω     55.00 112.00   0.50    0.40    --  106.90-125.00-150.00  114
 41  ω     82.00 112.00   0.50    0.40    --  106.90-125.00 -90.00   60
 42  ω     78.00 111.00   0.50    0.40    --  106.90-125.00 -30.00   66
 43  ω     64.00 112.00   0.50    0.40    --  106.90-125.00   0.00   96
 44  ω     36.00 112.00   0.50    0.40    --  106.90-125.00  30.00  152
 45  ω     37.00 105.00   0.50    0.40    --  106.90 -99.00  30.00  136
 46  ω     35.00  73.00   0.50    0.40    --  106.90-125.00 -30.00   76
 47  ω     51.00 104.00   0.50    0.40    --  106.90-125.00 -60.00  106
 48  ω     41.00  84.00   0.50    0.40    --  106.90 -99.00-150.00   86
 49  ω     34.00  79.00   0.50    0.40    --  106.90-125.00 -90.00   90
 50  ω     35.00  88.00   0.50    0.40    --  106.90 -99.00 120.00  106
 51  ω    -86.00 -35.00   0.50    0.10    --  -47.29 -19.00 -60.00  102
 52  ω   -119.00 -94.00   0.50    0.10    --  -47.29 -77.00  60.00   50
 53  ω   -101.00 -66.00   0.50    0.10    --  -47.29 -61.00 -62.00   70
 54  ω    -91.00 -39.00   0.50    0.10    --  -47.29 -19.00-180.00  104
 55  ω    -97.00 -71.00   0.50    0.40    --  -86.25 -57.00-128.38   52
 56  ω    -94.00 -68.00   0.50    0.40    --  -86.25 -66.00   8.54   52
 57  ω   -133.00-107.00   0.50    0.40    --  -86.25 -65.00  76.09   52
 58  ω    -93.00 -68.00   0.50    0.40    --  -86.25 -66.00 143.36   50
 59  ω    -93.00 -68.00   0.50    0.40    --  -86.25 -66.00 166.20   50
 60  ω    -94.00 -68.00   0.50    0.40    --  -86.25 -66.00 157.82   52
 61  ω    -93.00 -68.00   0.50    0.40    --  -86.25 -65.00  94.60   50
 62  ω    -93.00 -68.00   0.50    0.40    --  -86.25 -65.00  76.09   50
 63  ω   -113.00 -68.00   0.50    0.40    --  -86.25 -65.00  49.11   90
 64  ω   -156.00-130.00   0.50    0.40    --  -86.25 -65.00  17.94   52
 65  ω    -93.00 -68.00   0.50    0.40    --  -86.25 -65.00  33.54   50
 66  ω    -93.00 -68.00   0.50    0.40    --  -86.25 -65.00  -7.82   50
 67  ω    -93.00 -68.00   0.50    0.40    --  -86.25 -65.00  17.94   50
 68  ω    -95.00 -69.00   0.50    0.40    --  -86.25 -64.00 -22.31   52
 69  ω    -95.00 -69.00   0.50    0.40    --  -86.25 -65.00-131.43   52
 70  ω   -116.00 -68.00   0.50    0.40    --  -86.25 -65.00 -93.31   96
 71  ω   -156.00-131.00   0.50    0.40    --  -86.25 -65.00  33.54   50
 72  ω   -152.00-122.00   0.50    0.40    --  -86.25 -64.00  62.34   60
 73  ω    -93.00 -68.00   0.50    0.40    --  -86.25 -65.00 131.37   50
 74  ω    -95.00 -69.00   0.50    0.40    --  -86.25 -64.00  62.34   52
 75  ω    -95.00 -69.00   0.50    0.40    --  -86.25 -64.00 -48.62   52
 76  ω    -94.00 -69.00   0.50    0.40    --  -86.25 -63.00 -79.69   50
 77  ω   -158.00-118.00   0.50    0.40    --  -86.25 -63.00-145.72   80
 78  ω    -96.00 -70.00   0.50    0.40    --  -86.25 -63.00-145.72   52
 79  ω   -153.00-127.00   0.50    0.40    --  -86.25 -63.00 -79.69   52
 80  ω   -147.00-122.00   0.50    0.40    --  -86.25 -61.00 -62.00   50
 81  ω   -159.00-113.00   0.50    0.40    --  -86.25 -64.00 -22.31   92
 82  ω   -155.00-130.00   0.50    0.40    --  -86.25 -63.00 103.26   50
 83  ω   -117.00 -69.00   0.50    0.40    --  -86.25 -63.00 173.36   96
 84  ω    -95.00 -70.00   0.50    0.40    --  -86.25 -61.00 109.33   50
 85  ω    -94.00 -69.00   0.50    0.40    --  -86.25 -63.00 103.26   50
 86  ω   -159.00-134.00   0.50    0.40    --  -86.25 -61.00 109.33   50
 87  ω   -156.00-131.00   0.50    0.40    --  -86.25 -60.00 -37.67   50
 88  ω   -120.00 -72.00   0.50    0.40    --  -86.25 -60.00 -20.24   96
 89  ω   -100.00 -70.00   0.50    0.40    --  -86.25 -60.00 -37.67   60
 90  ω    -95.00 -70.00   0.50    0.40    --  -86.25 -61.00 -62.00   50
 91  ω   -101.00 -70.00   0.50    0.40    --  -86.25 -60.00-115.82   62
 92  ω    -95.00 -70.00   0.50    0.40    --  -86.25 -60.00-173.69   50
 93  ω    -95.00 -70.00   0.50    0.40    --  -86.25 -59.00-161.55   50
 94  ω   -132.00-106.00   0.50    0.40    --  -86.25 -60.00-173.69   52
 95  ω    -96.00 -70.00   0.50    0.40    --  -86.25 -59.00 -75.35   52
 96  ω   -118.00 -70.00   0.50    0.40    --  -86.25 -59.00  49.29   96
;
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5787
_reflns_number_total             7055
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_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 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.320
_refine_diff_density_min         -1.710
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7055
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0683P)²+67.6760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1295
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1W) = Uanis(O2W)
Uanis(O4W) = Uanis(O2W) = Uanis(O3W) = Uanis(O1W)
3. Others
 Fixed Sof: O2W(0.5) O3W(0.5) O4W(0.5) O1W(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B)
4.b Idealised Me refined as rotating group:
 N8(H8A,H8B,H8C), N7(H7A,H7B,H7C), N5(H5A,H5B,H5C), N6(H6A,H6B,H6C), N1(H1A,
 H1B,H1C), N4(H4C,H4D,H4E), N3(H3A,H3B,H3C), N2(H2C,H2D,H2E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.78017(2) -0.23942(6) 0.63314(2) 0.01612(12) Uani 1 1 d . . . . .
Mo3 Mo 0.77977(2) 0.26077(6) 0.61678(2) 0.01675(13) Uani 1 1 d . . . . .
Mo2 Mo 0.67632(2) 0.01210(6) 0.63319(2) 0.01654(13) Uani 1 1 d . . . . .
Mo1 Mo 0.67628(2) 0.51263(6) 0.61988(2) 0.01637(12) Uani 1 1 d . . . . .
Co2 Co 0.40898(4) 1.09778(13) 0.74790(3) 0.0231(2) Uani 1 1 d . . . . .
Co1 Co 0.46861(5) 1.21531(18) 0.58362(4) 0.0374(3) Uani 1 1 d . . . . .
O15 O 0.75887(15) -0.4830(5) 0.61723(12) 0.0190(8) Uani 1 1 d . . . . .
O1 O 0.69714(15) 0.7579(5) 0.63519(12) 0.0183(8) Uani 1 1 d . . . . .
O6 O 0.69536(16) 0.2576(5) 0.61762(12) 0.0191(8) Uani 1 1 d . . . . .
O4 O 0.70061(15) 0.4609(5) 0.68449(11) 0.0174(8) Uani 1 1 d . . . . .
O11 O 0.76153(16) 0.0160(5) 0.63329(12) 0.0204(8) Uani 1 1 d . . . . .
O13 O 0.75954(16) -0.1954(6) 0.56956(12) 0.0222(9) Uani 1 1 d . . . . .
O12 O 0.68977(16) -0.0316(5) 0.56922(11) 0.0205(8) Uani 1 1 d . . . . .
O5 O 0.77009(15) 0.2988(5) 0.68102(12) 0.0189(8) Uani 1 1 d . . . . .
O10 O 0.67619(17) 0.0453(6) 0.68266(13) 0.0244(9) Uani 1 1 d . . . . .
O2 O 0.61835(17) 0.5088(6) 0.63729(13) 0.0257(9) Uani 1 1 d . . . . .
O22 O 0.47141(17) 0.9997(6) 0.73411(13) 0.0279(10) Uani 1 1 d . . . . .
O21 O 0.42704(17) 1.3078(6) 0.71885(14) 0.0291(10) Uani 1 1 d . . . . .
O3 O 0.66546(17) 0.5465(6) 0.57065(13) 0.0251(9) Uani 1 1 d . . . . .
O7 O 0.77868(18) 0.2300(6) 0.56708(13) 0.0267(10) Uani 1 1 d . . . . .
O14 O 0.78602(17) -0.2667(6) 0.68288(13) 0.0257(9) Uani 1 1 d . . . . .
O16 O 0.83989(17) -0.2338(6) 0.62021(15) 0.0279(10) Uani 1 1 d . . . . .
O24 O 0.53673(18) 1.0801(7) 0.70048(16) 0.0352(11) Uani 1 1 d . . . . .
O9 O 0.84115(17) 0.2747(6) 0.62878(14) 0.0293(10) Uani 1 1 d . . . . .
O8 O 0.61536(18) 0.0000(6) 0.61976(14) 0.0290(10) Uani 1 1 d . . . . .
O17 O 0.45078(19) 1.0695(7) 0.62715(15) 0.0359(11) Uani 1 1 d . . . . .
O23 O 0.48952(19) 1.4064(7) 0.68379(14) 0.0353(11) Uani 1 1 d . . . . .
O5W O 0.3641(2) 1.5956(7) 0.71981(16) 0.0399(12) Uani 1 1 d . . . . .
N8 N 0.3804(2) 0.9959(7) 0.69817(16) 0.0278(12) Uani 1 1 d . . . . .
H8A H 0.379094 1.083748 0.679298 0.033 Uiso 1 1 calc R U . . .
H8B H 0.349327 0.954423 0.701937 0.033 Uiso 1 1 calc R U . . .
H8C H 0.399629 0.902529 0.690313 0.033 Uiso 1 1 calc R U . . .
N7 N 0.3465(2) 1.2166(7) 0.76001(16) 0.0253(11) Uani 1 1 d . . . . .
H7A H 0.327006 1.228033 0.737515 0.030 Uiso 1 1 calc R U . . .
H7B H 0.352911 1.328565 0.770387 0.030 Uiso 1 1 calc R U . . .
H7C H 0.330512 1.148196 0.777740 0.030 Uiso 1 1 calc R U . . .
N5 N 0.3951(2) 0.8769(7) 0.77639(17) 0.0261(11) Uani 1 1 d . . . . .
H5A H 0.383555 0.790480 0.759113 0.031 Uiso 1 1 calc R U . . .
H5B H 0.371866 0.899895 0.794219 0.031 Uiso 1 1 calc R U . . .
H5C H 0.423312 0.836566 0.789205 0.031 Uiso 1 1 calc R U . . .
N6 N 0.4401(2) 1.1974(8) 0.79649(17) 0.0306(12) Uani 1 1 d . . . . .
H6A H 0.444902 1.318933 0.793543 0.037 Uiso 1 1 calc R U . . .
H6B H 0.469794 1.141996 0.801655 0.037 Uiso 1 1 calc R U . . .
H6C H 0.420156 1.177702 0.816838 0.037 Uiso 1 1 calc R U . . .
O19 O 0.4591(2) 0.7864(8) 0.64975(19) 0.0493(14) Uani 1 1 d . . . . .
N1 N 0.5305(2) 1.2805(9) 0.6116(2) 0.0411(15) Uani 1 1 d . . . . .
H1A H 0.556052 1.224515 0.600140 0.049 Uiso 1 1 calc R U . . .
H1B H 0.529620 1.244397 0.637216 0.049 Uiso 1 1 calc R U . . .
H1C H 0.534696 1.402973 0.610652 0.049 Uiso 1 1 calc R U . . .
O18 O 0.5002(2) 1.0013(8) 0.56539(18) 0.0477(14) Uani 1 1 d . . . . .
C2 C 0.7375(2) 0.3390(8) 0.74387(16) 0.0206(12) Uani 1 1 d . . . . .
H2A H 0.703329 0.339797 0.752986 0.025 Uiso 1 1 calc R U . . .
H2B H 0.755667 0.441177 0.756855 0.025 Uiso 1 1 calc R U . . .
C8 C 0.4957(2) 1.1102(9) 0.71378(19) 0.0263(13) Uani 1 1 d . . . . .
N4 N 0.4353(2) 1.4251(9) 0.6054(2) 0.0412(15) Uani 1 1 d . . . . .
H4C H 0.425988 1.502773 0.585528 0.049 Uiso 1 1 calc R U . . .
H4D H 0.456366 1.482992 0.622942 0.049 Uiso 1 1 calc R U . . .
H4E H 0.408113 1.387422 0.617785 0.049 Uiso 1 1 calc R U . . .
C1 C 0.7359(2) 0.3666(7) 0.69985(16) 0.0173(11) Uani 1 1 d . . . . .
C3 C 0.7252(2) -0.1065(8) 0.55240(17) 0.0216(12) Uani 1 1 d . . . . .
O20 O 0.5155(3) 0.7142(9) 0.5846(2) 0.0630(18) Uani 1 1 d . . . . .
C7 C 0.4697(2) 1.2909(9) 0.7039(2) 0.0276(14) Uani 1 1 d . . . . .
C4 C 0.7248(3) -0.0918(12) 0.5083(2) 0.0384(18) Uani 1 1 d . . . . .
H4A H 0.705591 -0.194763 0.496642 0.046 Uiso 1 1 calc R U . . .
H4B H 0.707546 0.021587 0.500087 0.046 Uiso 1 1 calc R U . . .
N3 N 0.4063(3) 1.1366(11) 0.5558(2) 0.0488(17) Uani 1 1 d . . . . .
H3A H 0.404356 1.185590 0.531138 0.059 Uiso 1 1 calc R U . . .
H3B H 0.380129 1.174801 0.569385 0.059 Uiso 1 1 calc R U . . .
H3C H 0.405845 1.013320 0.553965 0.059 Uiso 1 1 calc R U . . .
N2 N 0.4897(3) 1.3529(13) 0.5384(2) 0.061(2) Uani 1 1 d . . . . .
H2C H 0.463227 1.373466 0.521429 0.074 Uiso 1 1 calc R U . . .
H2D H 0.512996 1.288494 0.525912 0.074 Uiso 1 1 calc R U . . .
H2E H 0.502778 1.460928 0.546745 0.074 Uiso 1 1 calc R U . . .
C5 C 0.4668(3) 0.9052(11) 0.6257(2) 0.0391(17) Uani 1 1 d . . . . .
C6 C 0.4968(3) 0.8620(11) 0.5892(2) 0.0410(18) Uani 1 1 d . . . . .
O2W O 0.6050(5) 0.289(3) 0.4536(4) 0.082(3) Uani 0.5 1 d . . P . .
O3W O 0.5992(5) 0.157(3) 0.5338(4) 0.082(3) Uani 0.5 1 d . . P . .
O4W O 0.4154(5) 1.268(3) 0.4717(4) 0.082(3) Uani 0.5 1 d . . P . .
O1W O 0.6639(5) -0.433(3) 0.4652(4) 0.082(3) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo4 O15 1.952(4) . ?
Mo4 O1 2.252(4) 1_545 ?
Mo4 O11 1.947(4) . ?
Mo4 O13 2.227(4) . ?
Mo4 O14 1.701(4) . ?
Mo4 O16 1.696(5) . ?
Mo3 O15 1.970(4) 1_565 ?
Mo3 O6 2.286(4) . ?
Mo3 O11 1.958(4) . ?
Mo3 O5 2.228(4) . ?
Mo3 O7 1.702(4) . ?
Mo3 O9 1.694(5) . ?
Mo2 O1 1.955(4) 1_545 ?
Mo2 O6 1.959(4) . ?
Mo2 O11 2.306(4) . ?
Mo2 O12 2.244(4) . ?
Mo2 O10 1.698(4) . ?
Mo2 O8 1.692(5) . ?
Mo1 O15 2.242(4) 1_565 ?
Mo1 O1 1.955(4) . ?
Mo1 O6 1.950(4) . ?
Mo1 O4 2.292(4) . ?
Mo1 O2 1.703(4) . ?
Mo1 O3 1.701(4) . ?
Co2 O22 1.917(5) . ?
Co2 O21 1.911(5) . ?
Co2 N8 1.971(6) . ?
Co2 N7 1.966(5) . ?
Co2 N5 1.939(5) . ?
Co2 N6 1.958(6) . ?
Co1 O17 1.908(5) . ?
Co1 N1 1.944(7) . ?
Co1 O18 1.910(6) . ?
Co1 N4 1.952(7) . ?
Co1 N3 1.978(7) . ?
Co1 N2 1.949(8) . ?
O4 C1 1.272(7) . ?
O13 C3 1.257(8) . ?
O12 C3 1.266(7) . ?
O5 C1 1.253(7) . ?
O22 C8 1.272(8) . ?
O21 C7 1.291(8) . ?
O24 C8 1.239(8) . ?
O17 C5 1.287(9) . ?
O23 C7 1.229(8) . ?
N8 H8A 0.9100 . ?
N8 H8B 0.9100 . ?
N8 H8C 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 . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 H6C 0.9100 . ?
O19 C5 1.222(10) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
O18 C6 1.313(10) . ?
C2 C2 1.523(12) 7_656 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.507(8) . ?
C8 C7 1.535(10) . ?
N4 H4C 0.9100 . ?
N4 H4D 0.9100 . ?
N4 H4E 0.9100 . ?
C3 C4 1.503(9) . ?
O20 C6 1.214(10) . ?
C4 C4 1.500(14) 2_656 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N2 H2C 0.9100 . ?
N2 H2D 0.9100 . ?
N2 H2E 0.9100 . ?
C5 C6 1.547(11) . ?

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
O15 Mo4 O1 73.68(15) . 1_545 ?
O15 Mo4 O13 78.98(16) . . ?
O11 Mo4 O15 144.61(19) . . ?
O11 Mo4 O1 75.48(16) . 1_545 ?
O11 Mo4 O13 79.03(16) . . ?
O13 Mo4 O1 80.14(15) . 1_545 ?
O14 Mo4 O15 100.26(18) . . ?
O14 Mo4 O1 90.68(19) . 1_545 ?
O14 Mo4 O11 97.05(19) . . ?
O14 Mo4 O13 170.7(2) . . ?
O16 Mo4 O15 102.88(19) . . ?
O16 Mo4 O1 166.8(2) . 1_545 ?
O16 Mo4 O11 103.15(19) . . ?
O16 Mo4 O13 86.7(2) . . ?
O16 Mo4 O14 102.5(2) . . ?
O15 Mo3 O6 73.88(15) 1_565 . ?
O15 Mo3 O5 79.87(15) 1_565 . ?
O11 Mo3 O15 143.39(17) . 1_565 ?
O11 Mo3 O6 73.78(16) . . ?
O11 Mo3 O5 77.98(16) . . ?
O5 Mo3 O6 79.80(15) . . ?
O7 Mo3 O15 98.30(19) . 1_565 ?
O7 Mo3 O6 92.5(2) . . ?
O7 Mo3 O11 99.76(19) . . ?
O7 Mo3 O5 172.3(2) . . ?
O9 Mo3 O15 102.6(2) . 1_565 ?
O9 Mo3 O6 165.1(2) . . ?
O9 Mo3 O11 104.2(2) . . ?
O9 Mo3 O5 85.3(2) . . ?
O9 Mo3 O7 102.4(2) . . ?
O1 Mo2 O6 144.43(17) 1_545 . ?
O1 Mo2 O11 74.06(15) 1_545 . ?
O1 Mo2 O12 80.56(16) 1_545 . ?
O6 Mo2 O11 73.29(16) . . ?
O6 Mo2 O12 79.25(16) . . ?
O12 Mo2 O11 78.05(15) . . ?
O10 Mo2 O1 96.78(19) . 1_545 ?
O10 Mo2 O6 98.49(19) . . ?
O10 Mo2 O11 92.74(19) . . ?
O10 Mo2 O12 170.79(19) . . ?
O8 Mo2 O1 103.6(2) . 1_545 ?
O8 Mo2 O6 104.0(2) . . ?
O8 Mo2 O11 164.29(19) . . ?
O8 Mo2 O12 86.24(19) . . ?
O8 Mo2 O10 103.0(2) . . ?
O15 Mo1 O4 78.52(14) 1_565 . ?
O1 Mo1 O15 73.86(15) . 1_565 ?
O1 Mo1 O4 80.39(16) . . ?
O6 Mo1 O15 75.28(16) . 1_565 ?
O6 Mo1 O1 145.74(18) . . ?
O6 Mo1 O4 79.26(16) . . ?
O2 Mo1 O15 161.99(19) . 1_565 ?
O2 Mo1 O1 100.44(19) . . ?
O2 Mo1 O6 104.36(19) . . ?
O2 Mo1 O4 83.71(18) . . ?
O3 Mo1 O15 94.70(19) . 1_565 ?
O3 Mo1 O1 99.18(19) . . ?
O3 Mo1 O6 97.79(19) . . ?
O3 Mo1 O4 173.08(19) . . ?
O3 Mo1 O2 103.1(2) . . ?
O22 Co2 N8 87.7(2) . . ?
O22 Co2 N7 175.4(2) . . ?
O22 Co2 N5 90.1(2) . . ?
O22 Co2 N6 90.0(2) . . ?
O21 Co2 O22 85.85(19) . . ?
O21 Co2 N8 88.0(2) . . ?
O21 Co2 N7 89.6(2) . . ?
O21 Co2 N5 175.9(2) . . ?
O21 Co2 N6 91.2(2) . . ?
N7 Co2 N8 92.5(2) . . ?
N5 Co2 N8 91.8(2) . . ?
N5 Co2 N7 94.5(2) . . ?
N5 Co2 N6 88.8(2) . . ?
N6 Co2 N8 177.6(2) . . ?
N6 Co2 N7 89.8(2) . . ?
O17 Co1 N1 90.2(3) . . ?
O17 Co1 O18 85.5(2) . . ?
O17 Co1 N4 90.7(3) . . ?
O17 Co1 N3 87.9(3) . . ?
O17 Co1 N2 176.5(3) . . ?
N1 Co1 N4 91.3(3) . . ?
N1 Co1 N3 177.2(3) . . ?
N1 Co1 N2 88.8(3) . . ?
O18 Co1 N1 88.5(3) . . ?
O18 Co1 N4 176.2(3) . . ?
O18 Co1 N3 89.3(3) . . ?
O18 Co1 N2 91.1(3) . . ?
N4 Co1 N3 90.8(3) . . ?
N2 Co1 N4 92.6(3) . . ?
N2 Co1 N3 92.9(3) . . ?
Mo4 O15 Mo3 143.2(2) . 1_545 ?
Mo4 O15 Mo1 106.48(17) . 1_545 ?
Mo3 O15 Mo1 105.89(17) 1_545 1_545 ?
Mo2 O1 Mo4 106.08(17) 1_565 1_565 ?
Mo2 O1 Mo1 142.8(2) 1_565 . ?
Mo1 O1 Mo4 105.98(17) . 1_565 ?
Mo2 O6 Mo3 106.81(17) . . ?
Mo1 O6 Mo3 104.91(17) . . ?
Mo1 O6 Mo2 143.5(2) . . ?
C1 O4 Mo1 131.1(3) . . ?
Mo4 O11 Mo3 145.0(2) . . ?
Mo4 O11 Mo2 104.30(17) . . ?
Mo3 O11 Mo2 106.11(18) . . ?
C3 O13 Mo4 132.0(4) . . ?
C3 O12 Mo2 131.5(4) . . ?
C1 O5 Mo3 132.5(4) . . ?
C8 O22 Co2 112.2(4) . . ?
C7 O21 Co2 112.5(4) . . ?
C5 O17 Co1 113.6(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 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 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 . . ?
C6 O18 Co1 113.5(5) . . ?
C2 C2 H2A 109.2 7_656 . ?
C2 C2 H2B 109.2 7_656 . ?
H2A C2 H2B 107.9 . . ?
C1 C2 C2 112.2(6) . 7_656 ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
O22 C8 C7 115.5(6) . . ?
O24 C8 O22 125.5(6) . . ?
O24 C8 C7 119.0(6) . . ?
Co1 N4 H4C 109.5 . . ?
Co1 N4 H4D 109.5 . . ?
Co1 N4 H4E 109.5 . . ?
H4C N4 H4D 109.5 . . ?
H4C N4 H4E 109.5 . . ?
H4D N4 H4E 109.5 . . ?
O4 C1 C2 117.6(5) . . ?
O5 C1 O4 124.5(5) . . ?
O5 C1 C2 117.9(5) . . ?
O13 C3 O12 125.2(5) . . ?
O13 C3 C4 117.9(5) . . ?
O12 C3 C4 116.8(6) . . ?
O21 C7 C8 114.0(5) . . ?
O23 C7 O21 125.1(7) . . ?
O23 C7 C8 120.9(6) . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
C4 C4 C3 114.3(8) 2_656 . ?
C4 C4 H4A 108.7 2_656 . ?
C4 C4 H4B 108.7 2_656 . ?
H4A C4 H4B 107.6 . . ?
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 N2 H2C 109.5 . . ?
Co1 N2 H2D 109.5 . . ?
Co1 N2 H2E 109.5 . . ?
H2C N2 H2D 109.5 . . ?
H2C N2 H2E 109.5 . . ?
H2D N2 H2E 109.5 . . ?
O17 C5 C6 114.5(7) . . ?
O19 C5 O17 125.4(7) . . ?
O19 C5 C6 120.1(7) . . ?
O18 C6 C5 112.9(7) . . ?
O20 C6 O18 125.3(8) . . ?
O20 C6 C5 121.8(8) . . ?

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 O13 C3 O12 -7.6(9) . . . . ?
Mo4 O13 C3 C4 174.5(5) . . . . ?
Mo3 O5 C1 O4 -12.9(8) . . . . ?
Mo3 O5 C1 C2 168.9(4) . . . . ?
Mo2 O12 C3 O13 9.1(9) . . . . ?
Mo2 O12 C3 C4 -172.9(5) . . . . ?
Mo1 O4 C1 O5 10.4(8) . . . . ?
Mo1 O4 C1 C2 -171.4(4) . . . . ?
Co2 O22 C8 O24 -178.8(6) . . . . ?
Co2 O22 C8 C7 -1.8(7) . . . . ?
Co2 O21 C7 O23 179.7(6) . . . . ?
Co2 O21 C7 C8 -1.4(7) . . . . ?
Co1 O17 C5 O19 -178.5(7) . . . . ?
Co1 O17 C5 C6 0.1(8) . . . . ?
Co1 O18 C6 O20 -177.1(8) . . . . ?
Co1 O18 C6 C5 1.5(8) . . . . ?
O13 C3 C4 C4 -31.7(6) . . . 2_656 ?
O12 C3 C4 C4 150.2(4) . . . 2_656 ?
O22 C8 C7 O21 2.2(8) . . . . ?
O22 C8 C7 O23 -178.8(6) . . . . ?
O24 C8 C7 O21 179.4(6) . . . . ?
O24 C8 C7 O23 -1.6(10) . . . . ?
O17 C5 C6 O18 -1.1(10) . . . . ?
O17 C5 C6 O20 177.6(8) . . . . ?
O19 C5 C6 O18 177.6(8) . . . . ?
O19 C5 C6 O20 -3.8(13) . . . . ?
C2 C2 C1 O4 151.5(6) 7_656 . . . ?
C2 C2 C1 O5 -30.2(9) 7_656 . . . ?

_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
- Detector area scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 2404583'
loop_
_audit_author_name
_audit_author_address
'Dino Kuzman'
;University of Zagreb
Croatia
;
_audit_update_record             
;
2024-11-22 deposited with the CCDC.	2025-01-10 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_5                   
;
PROBLEM: Check Calcd Resid. Dens.  1.01Ang From Mo1             2.53 eA-3  
RESPONSE: There are several maxima in the residual density (this being 
the largest one) in the vicinity of molybdenum atoms. These obviously 
cannot correspond to missed atoms, but are rather artefacts of the 
Fourier transformation.
;
_vrf_PLAT975_5                   
;
PROBLEM: Check Calcd Resid. Dens.  1.07Ang From O8      .       1.64 eA-3  
RESPONSE: See above
;
# end Validation Reply Form

_audit_creation_date             2024-11-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H4 Mo8 O28, 4(C2 H12 Co N4 O4), 6(H2 O)'
_chemical_formula_sum            'C8 H64 Co4 Mo8 N16 O50'
_chemical_formula_weight         2187.99
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.99760(10)
_cell_length_b                   20.6814(3)
_cell_length_c                   13.4605(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.0550(10)
_cell_angle_gamma                90
_cell_volume                     2772.33(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13485
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      77.2060
_cell_measurement_theta_min      3.9080
_shelx_estimated_absorpt_T_max   0.639
_shelx_estimated_absorpt_T_min   0.173
_exptl_absorpt_coefficient_mu    24.610
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15943
_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_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.621
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21910
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.288
_diffrn_reflns_theta_min         3.929
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     90.00 115.00   0.50    0.08    --   46.68  77.00-150.00   50
  2  ω     88.00 113.00   0.50    0.08    --   46.68  77.00 -90.00   50
  3  ω     92.00 117.00   0.50    0.08    --   46.68  77.00 -30.00   50
  4  ω     88.00 117.00   0.50    0.08    --   46.68  77.00 120.00   58
  5  ω     99.00 166.00   0.50    0.30    --  106.38 118.00 136.00  134
  6  ω     89.00 138.00   0.50    0.30    --  106.38  77.00  30.00   98
  7  ω    114.00 151.00   0.50    0.30    --  106.38 162.00 -73.00   74
  8  ω     96.00 178.00   0.50    0.30    --  106.38 125.00 -90.00  164
  9  ω    143.00 178.00   0.50    0.30    --  106.38  19.00-120.00   70
 10  ω    111.00 136.00   0.50    0.30    --  106.38  19.00-120.00   50
 11  ω     34.00  65.00   0.50    0.30    --  106.38 -57.00-150.00   62
 12  ω     34.00  62.00   0.50    0.30    --  106.38 -57.00-180.00   56
 13  ω     34.00  65.00   0.50    0.30    --  106.38 -57.00-120.00   62
 14  ω     34.00  66.00   0.50    0.30    --  106.38 -57.00  60.00   64
 15  ω     41.00 104.00   0.50    0.30    --  106.38 -77.00  60.00  126
 16  ω     34.00  99.00   0.50    0.30    --  106.38 -99.00  60.00  130
 17  ω     41.00  66.00   0.50    0.30    --  106.38-125.00 150.00   50
 18  ω     78.00 110.00   0.50    0.30    --  106.38-118.00  49.00   64
 19  ω     75.00 106.00   0.50    0.30    --  106.38 -99.00  90.00   62
 20  ω     62.00  87.00   0.50    0.08    --   46.68-162.00-100.00   50
 21  ω     70.00  95.00   0.50    0.30    --  106.38-162.00-100.00   50
 22  ω     62.00  88.00   0.50    0.30    --  106.38-125.00 -90.00   52
 23  ω     60.00  85.00   0.50    0.08    --   46.68-118.00  49.00   50
 24  ω    -41.00 -13.00   0.50    0.30    --  -86.25  38.00   0.00   56
 25  ω    -84.00 -11.00   0.50    0.08    --  -46.68 118.00 136.00  146
 26  ω    -47.00 -22.00   0.50    0.30    --  -86.25 118.00 136.00   50
 27  ω    -43.00 -13.00   0.50    0.30    --  -86.25  38.00 -30.00   60
 28  ω   -118.00 -93.00   0.50    0.08    --  -46.68 -77.00 120.00   50
 29  ω   -114.00 -88.00   0.50    0.08    --  -46.68 -77.00  60.00   52
 30  ω   -118.00 -88.00   0.50    0.08    --  -46.68 -77.00   0.00   60
 31  ω   -149.00 -86.00   0.50    0.30    --  -86.25-118.00  49.00  126
 32  ω   -114.00 -50.00   0.50    0.08    --  -46.68-162.00-100.00  128
 33  ω   -119.00 -94.00   0.50    0.30    --  -86.25-162.00-100.00   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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5076
_reflns_number_total             5613
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         2.517
_refine_diff_density_min         -1.953
_refine_diff_density_rms         0.308
_refine_ls_extinction_coef       0.00015(4)
_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   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         5613
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.088
_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)+(0.1190P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1542
_refine_special_details          ?
_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
 H24B-O25_$1
 2.269 with sigma of 0.01
 H14A-O23
 1.805 with sigma of 0.01
 O18_$1-H14B
 1.914 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O14) = Uanis(C1) = Uanis(C2)
4.a Free rotating group:
 O23(H23A,H23B), O25(H25A,H25B), O24(H24A,H24B)
4.b Rotating group:
 O14(H14A,H14B)
4.c Idealised Me refined as rotating group:
 N7(H7A,H7B,H7C), N6(H6A,H6B,H6C), N2(H2A,H2B,H2C), N5(H5A,H5B,H5C), N4(H4A,
 H4B,H4C), N8(H8A,H8B,H8C), N1(H1A,H1B,H1C), N3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mo1 Mo 0.64638(5) 0.43495(2) 0.66332(3) 0.00830(16) Uani 1 1 d . . . . .
Mo2 Mo 0.35838(5) 0.47607(2) 0.55237(3) 0.00731(16) Uani 1 1 d . . . . .
Mo3 Mo 0.65298(4) 0.59146(2) 0.68327(3) 0.00764(16) Uani 1 1 d . . . . .
Mo4 Mo 0.59536(5) 0.68231(2) 0.49093(3) 0.00854(16) Uani 1 1 d . . . . .
Co1 Co 0.28744(10) 0.42750(5) 0.95999(7) 0.0091(2) Uani 1 1 d . . . . .
Co2 Co 0.82665(10) 0.20195(5) 0.78714(7) 0.0091(2) Uani 1 1 d . . . . .
O3 O 0.4986(4) 0.3982(2) 0.5825(3) 0.0106(8) Uani 1 1 d . . . . .
O5 O 0.5278(4) 0.51730(19) 0.5957(3) 0.0064(8) Uani 1 1 d . . . . .
O4 O 0.7541(4) 0.5118(2) 0.6940(3) 0.0115(9) Uani 1 1 d . . . . .
O6 O 0.2824(4) 0.40667(19) 0.4727(3) 0.0080(8) Uani 1 1 d . . . . .
O17 O 0.6567(5) 0.3662(2) 0.9827(3) 0.0149(9) Uani 1 1 d . . . . .
O15 O 0.4739(4) 0.4240(2) 1.0047(3) 0.0118(9) Uani 1 1 d . . . . .
O11 O 0.5326(4) 0.6538(2) 0.6112(3) 0.0131(9) Uani 1 1 d . . . . .
O9 O 0.7818(4) 0.6407(2) 0.7290(3) 0.0102(8) Uani 1 1 d . . . . .
O8 O 0.2799(4) 0.5419(2) 0.4899(3) 0.0101(8) Uani 1 1 d . . . . .
O19 O 0.8835(4) 0.2333(2) 0.6625(3) 0.0127(9) Uani 1 1 d . . . . .
O18 O 0.4940(5) 0.3020(2) 0.8228(3) 0.0147(9) Uani 1 1 d . . . . .
O20 O 0.8701(5) 0.1175(2) 0.7362(3) 0.0133(9) Uani 1 1 d . . . . .
O12 O 0.7317(4) 0.7281(2) 0.5335(3) 0.0131(9) Uani 1 1 d . . . . .
O16 O 0.3284(4) 0.3645(2) 0.8646(3) 0.0134(9) Uani 1 1 d . . . . .
O14 O 0.6806(5) 0.6856(2) 0.3458(3) 0.0130(6) Uani 1 1 d . . . . .
H14A H 0.770739 0.702629 0.349256 0.020 Uiso 1 1 d DR U . . .
H14B H 0.636869 0.715890 0.298716 0.020 Uiso 1 1 d DR U . . .
O1 O 0.7669(5) 0.3759(2) 0.6684(3) 0.0145(9) Uani 1 1 d . . . . .
O10 O 0.5561(4) 0.5832(2) 0.7810(3) 0.0111(9) Uani 1 1 d . . . . .
O23 O 0.9272(5) 0.6604(3) 0.3022(4) 0.0214(10) Uani 1 1 d DG . . . .
H23A H 1.000772 0.683100 0.308562 0.032 Uiso 1 1 d G U . . .
H23B H 0.953309 0.620946 0.315314 0.032 Uiso 1 1 d G U . . .
O21 O 0.9669(5) 0.1970(2) 0.5245(3) 0.0161(9) Uani 1 1 d . . . . .
O22 O 0.9579(5) 0.0728(2) 0.6045(4) 0.0168(10) Uani 1 1 d . . . . .
O7 O 0.2816(5) 0.4699(2) 0.6588(3) 0.0122(9) Uani 1 1 d . . . . .
O13 O 0.4718(5) 0.7351(2) 0.4509(3) 0.0160(9) Uani 1 1 d . . . . .
O2 O 0.5794(5) 0.4336(2) 0.7760(3) 0.0159(9) Uani 1 1 d . . . . .
N7 N 1.0080(5) 0.2132(3) 0.8491(4) 0.0139(11) Uani 1 1 d . . . . .
H7A H 1.049756 0.245105 0.816885 0.017 Uiso 1 1 calc R U . . .
H7B H 1.054370 0.175614 0.845053 0.017 Uiso 1 1 calc R U . . .
H7C H 1.004773 0.224301 0.914234 0.017 Uiso 1 1 calc R U . . .
O25 O -0.0004(5) 0.4180(3) 0.4721(4) 0.0334(14) Uani 1 1 d G . . . .
H25A H 0.086682 0.415142 0.476147 0.050 Uiso 1 1 d G U . . .
H25B H -0.018860 0.427718 0.532337 0.050 Uiso 1 1 d G U . . .
N6 N 0.6447(5) 0.1929(3) 0.7245(4) 0.0113(10) Uani 1 1 d . . . . .
H6A H 0.636667 0.215344 0.666171 0.014 Uiso 1 1 calc R U . . .
H6B H 0.585534 0.208748 0.766043 0.014 Uiso 1 1 calc R U . . .
H6C H 0.626890 0.150372 0.712118 0.014 Uiso 1 1 calc R U . . .
N2 N 0.2512(6) 0.4914(3) 1.0603(4) 0.0113(10) Uani 1 1 d . . . . .
H2A H 0.249765 0.531604 1.032642 0.014 Uiso 1 1 calc R U . . .
H2B H 0.316586 0.489589 1.111693 0.014 Uiso 1 1 calc R U . . .
H2C H 0.170147 0.482997 1.083475 0.014 Uiso 1 1 calc R U . . .
N5 N 0.7871(5) 0.2880(3) 0.8301(4) 0.0122(10) Uani 1 1 d . . . . .
H5A H 0.813046 0.317127 0.784925 0.015 Uiso 1 1 calc R U . . .
H5B H 0.832214 0.295748 0.890620 0.015 Uiso 1 1 calc R U . . .
H5C H 0.697240 0.291825 0.835102 0.015 Uiso 1 1 calc R U . . .
N4 N 0.2568(5) 0.3584(2) 1.0534(4) 0.0106(10) Uani 1 1 d . . . . .
H4A H 0.262285 0.319511 1.022324 0.013 Uiso 1 1 calc R U . . .
H4B H 0.173730 0.362930 1.075223 0.013 Uiso 1 1 calc R U . . .
H4C H 0.320022 0.360401 1.106203 0.013 Uiso 1 1 calc R U . . .
O24 O 1.0108(6) 0.4709(3) 0.6857(5) 0.0309(13) Uani 1 1 d G . . . .
H24A H 0.932229 0.477468 0.706858 0.046 Uiso 1 1 d G U . . .
H24B H 1.027174 0.500943 0.643000 0.046 Uiso 1 1 d DG U . . .
N8 N 0.7735(6) 0.1659(3) 0.9101(4) 0.0144(11) Uani 1 1 d . . . . .
H8A H 0.689076 0.149423 0.899612 0.017 Uiso 1 1 calc R U . . .
H8B H 0.774771 0.197514 0.957265 0.017 Uiso 1 1 calc R U . . .
H8C H 0.831613 0.133943 0.931331 0.017 Uiso 1 1 calc R U . . .
N1 N 0.3272(6) 0.4966(3) 0.8683(4) 0.0120(10) Uani 1 1 d . . . . .
H1A H 0.363280 0.479355 0.814511 0.014 Uiso 1 1 calc R U . . .
H1B H 0.386804 0.524679 0.899929 0.014 Uiso 1 1 calc R U . . .
H1C H 0.250158 0.517993 0.847840 0.014 Uiso 1 1 calc R U . . .
N3 N 0.1006(5) 0.4241(3) 0.9069(4) 0.0131(11) Uani 1 1 d . . . . .
H3A H 0.090572 0.393985 0.857558 0.016 Uiso 1 1 calc R U . . .
H3B H 0.075018 0.463517 0.881881 0.016 Uiso 1 1 calc R U . . .
H3C H 0.048480 0.413226 0.956509 0.016 Uiso 1 1 calc R U . . .
C1 C 0.5390(6) 0.3788(3) 0.9617(4) 0.0130(6) Uani 1 1 d . . . . .
C3 C 0.9243(6) 0.1889(3) 0.6061(5) 0.0127(12) Uani 1 1 d . . . . .
C4 C 0.9188(6) 0.1202(3) 0.6509(4) 0.0117(12) Uani 1 1 d . . . . .
C2 C 0.4504(6) 0.3447(3) 0.8779(4) 0.0130(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O3 1.913(4) . ?
Mo1 O5 2.223(4) . ?
Mo1 O4 1.943(4) . ?
Mo1 O8 2.301(4) 3_666 ?
Mo1 O1 1.713(5) . ?
Mo1 O2 1.712(5) . ?
Mo2 O3 2.150(4) . ?
Mo2 O5 1.940(4) . ?
Mo2 O5 2.385(4) 3_666 ?
Mo2 O6 1.909(4) . ?
Mo2 O8 1.749(4) . ?
Mo2 O7 1.689(4) . ?
Mo3 Mo4 3.2097(6) . ?
Mo3 O5 2.246(4) . ?
Mo3 O4 1.932(4) . ?
Mo3 O6 2.250(4) 3_666 ?
Mo3 O11 1.961(4) . ?
Mo3 O9 1.714(4) . ?
Mo3 O10 1.709(4) . ?
Mo4 O3 2.114(4) 3_666 ?
Mo4 O6 2.240(4) 3_666 ?
Mo4 O11 1.882(4) . ?
Mo4 O12 1.716(5) . ?
Mo4 O14 2.200(4) . ?
Mo4 O13 1.700(5) . ?
Co1 O15 1.909(5) . ?
Co1 O16 1.899(5) . ?
Co1 N2 1.947(5) . ?
Co1 N4 1.945(5) . ?
Co1 N1 1.952(5) . ?
Co1 N3 1.942(6) . ?
Co2 O19 1.929(4) . ?
Co2 O20 1.939(4) . ?
Co2 N7 1.941(5) . ?
Co2 N6 1.945(5) . ?
Co2 N5 1.923(6) . ?
Co2 N8 1.932(5) . ?
O17 C1 1.214(8) . ?
O15 C1 1.302(8) . ?
O19 C3 1.281(8) . ?
O18 C2 1.256(8) . ?
O20 C4 1.287(7) . ?
O16 C2 1.284(8) . ?
O14 H14A 0.9642 . ?
O14 H14B 0.9676 . ?
O23 H23A 0.8702 . ?
O23 H23B 0.8700 . ?
O21 C3 1.224(8) . ?
O22 C4 1.242(8) . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N7 H7C 0.9100 . ?
O25 H25A 0.8701 . ?
O25 H25B 0.8699 . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 H6C 0.9100 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 H5C 0.9100 . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
O24 H24A 0.8701 . ?
O24 H24B 0.8712 . ?
N8 H8A 0.9100 . ?
N8 H8B 0.9100 . ?
N8 H8C 0.9100 . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
C1 C2 1.542(9) . ?
C3 C4 1.547(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mo1 O5 73.42(17) . . ?
O3 Mo1 O4 146.23(18) . . ?
O3 Mo1 O8 82.27(16) . 3_666 ?
O5 Mo1 O8 71.04(15) . 3_666 ?
O4 Mo1 O5 74.10(16) . . ?
O4 Mo1 O8 78.75(17) . 3_666 ?
O1 Mo1 O3 104.2(2) . . ?
O1 Mo1 O5 155.58(18) . . ?
O1 Mo1 O4 101.5(2) . . ?
O1 Mo1 O8 84.54(18) . 3_666 ?
O2 Mo1 O3 98.9(2) . . ?
O2 Mo1 O5 98.00(19) . . ?
O2 Mo1 O4 94.5(2) . . ?
O2 Mo1 O8 168.27(19) . 3_666 ?
O2 Mo1 O1 106.3(2) . . ?
O3 Mo2 O5 81.35(14) . 3_666 ?
O5 Mo2 O3 74.62(16) . . ?
O5 Mo2 O5 76.00(17) . 3_666 ?
O6 Mo2 O3 76.34(17) . . ?
O6 Mo2 O5 76.64(15) . 3_666 ?
O6 Mo2 O5 142.50(17) . . ?
O8 Mo2 O3 158.61(17) . . ?
O8 Mo2 O5 98.38(19) . . ?
O8 Mo2 O5 77.32(16) . 3_666 ?
O8 Mo2 O6 100.09(19) . . ?
O7 Mo2 O3 96.97(19) . . ?
O7 Mo2 O5 178.27(19) . 3_666 ?
O7 Mo2 O5 103.2(2) . . ?
O7 Mo2 O6 103.4(2) . . ?
O7 Mo2 O8 104.3(2) . . ?
O5 Mo3 Mo4 85.67(10) . . ?
O5 Mo3 O6 73.45(15) . 3_666 ?
O4 Mo3 Mo4 127.97(13) . . ?
O4 Mo3 O5 73.77(17) . . ?
O4 Mo3 O6 83.87(17) . 3_666 ?
O4 Mo3 O11 153.14(18) . . ?
O6 Mo3 Mo4 44.23(11) 3_666 . ?
O11 Mo3 Mo4 32.60(12) . . ?
O11 Mo3 O5 84.28(18) . . ?
O11 Mo3 O6 75.03(16) . 3_666 ?
O9 Mo3 Mo4 91.02(14) . . ?
O9 Mo3 O5 163.89(17) . . ?
O9 Mo3 O4 96.2(2) . . ?
O9 Mo3 O6 93.24(17) . 3_666 ?
O9 Mo3 O11 101.3(2) . . ?
O10 Mo3 Mo4 127.27(15) . . ?
O10 Mo3 O5 90.46(18) . . ?
O10 Mo3 O4 100.67(19) . . ?
O10 Mo3 O6 161.48(19) . 3_666 ?
O10 Mo3 O11 94.68(19) . . ?
O10 Mo3 O9 104.0(2) . . ?
O3 Mo4 Mo3 87.53(11) 3_666 . ?
O3 Mo4 O6 70.53(16) 3_666 3_666 ?
O3 Mo4 O14 78.49(16) 3_666 . ?
O6 Mo4 Mo3 44.50(10) 3_666 . ?
O11 Mo4 Mo3 34.14(14) . . ?
O11 Mo4 O3 89.28(18) . 3_666 ?
O11 Mo4 O6 76.77(17) . 3_666 ?
O11 Mo4 O14 163.38(18) . . ?
O12 Mo4 Mo3 88.44(14) . . ?
O12 Mo4 O3 153.89(19) . 3_666 ?
O12 Mo4 O6 88.74(19) . 3_666 ?
O12 Mo4 O11 101.6(2) . . ?
O12 Mo4 O14 85.45(18) . . ?
O14 Mo4 Mo3 132.71(12) . . ?
O14 Mo4 O6 88.47(15) . 3_666 ?
O13 Mo4 Mo3 134.85(15) . . ?
O13 Mo4 O3 94.4(2) . 3_666 ?
O13 Mo4 O6 164.7(2) . 3_666 ?
O13 Mo4 O11 100.7(2) . . ?
O13 Mo4 O12 106.5(2) . . ?
O13 Mo4 O14 91.51(19) . . ?
O15 Co1 N2 92.5(2) . . ?
O15 Co1 N4 88.5(2) . . ?
O15 Co1 N1 88.8(2) . . ?
O15 Co1 N3 174.7(2) . . ?
O16 Co1 O15 85.62(19) . . ?
O16 Co1 N2 178.1(2) . . ?
O16 Co1 N4 89.4(2) . . ?
O16 Co1 N1 90.4(2) . . ?
O16 Co1 N3 89.1(2) . . ?
N2 Co1 N1 90.1(2) . . ?
N4 Co1 N2 90.1(2) . . ?
N4 Co1 N1 177.3(2) . . ?
N3 Co1 N2 92.7(2) . . ?
N3 Co1 N4 90.6(2) . . ?
N3 Co1 N1 92.1(2) . . ?
O19 Co2 O20 84.39(18) . . ?
O19 Co2 N7 89.8(2) . . ?
O19 Co2 N6 89.5(2) . . ?
O19 Co2 N8 176.8(2) . . ?
O20 Co2 N7 91.7(2) . . ?
O20 Co2 N6 89.4(2) . . ?
N7 Co2 N6 178.6(2) . . ?
N5 Co2 O19 92.0(2) . . ?
N5 Co2 O20 176.4(2) . . ?
N5 Co2 N7 88.2(2) . . ?
N5 Co2 N6 90.6(2) . . ?
N5 Co2 N8 91.1(2) . . ?
N8 Co2 O20 92.5(2) . . ?
N8 Co2 N7 89.7(2) . . ?
N8 Co2 N6 91.0(2) . . ?
Mo1 O3 Mo2 105.53(19) . . ?
Mo1 O3 Mo4 150.2(2) . 3_666 ?
Mo4 O3 Mo2 104.24(18) 3_666 . ?
Mo1 O5 Mo2 96.30(15) . 3_666 ?
Mo1 O5 Mo3 93.22(15) . . ?
Mo2 O5 Mo1 101.91(17) . . ?
Mo2 O5 Mo2 104.00(17) . 3_666 ?
Mo2 O5 Mo3 152.8(2) . . ?
Mo3 O5 Mo2 96.57(15) . 3_666 ?
Mo3 O4 Mo1 113.9(2) . . ?
Mo2 O6 Mo3 112.24(19) . 3_666 ?
Mo2 O6 Mo4 108.19(19) . 3_666 ?
Mo4 O6 Mo3 91.27(14) 3_666 3_666 ?
C1 O15 Co1 113.6(4) . . ?
Mo4 O11 Mo3 113.3(2) . . ?
Mo2 O8 Mo1 115.3(2) . 3_666 ?
C3 O19 Co2 114.1(4) . . ?
C4 O20 Co2 113.1(4) . . ?
C2 O16 Co1 112.6(4) . . ?
Mo4 O14 H14A 113.7 . . ?
Mo4 O14 H14B 114.5 . . ?
H14A O14 H14B 99.3 . . ?
H23A O23 H23B 104.5 . . ?
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 . . ?
H25A O25 H25B 104.5 . . ?
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 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 . . ?
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 . . ?
H24A O24 H24B 109.4 . . ?
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 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 . . ?
O17 C1 O15 124.2(6) . . ?
O17 C1 C2 123.7(6) . . ?
O15 C1 C2 112.1(5) . . ?
O19 C3 C4 113.7(5) . . ?
O21 C3 O19 126.1(6) . . ?
O21 C3 C4 120.2(6) . . ?
O20 C4 C3 114.6(5) . . ?
O22 C4 O20 125.2(6) . . ?
O22 C4 C3 120.3(5) . . ?
O18 C2 O16 121.2(6) . . ?
O18 C2 C1 123.1(6) . . ?
O16 C2 C1 115.6(5) . . ?

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 C1 O17 -176.2(5) . . . . ?
Co1 O15 C1 C2 5.9(6) . . . . ?
Co1 O16 C2 O18 178.5(5) . . . . ?
Co1 O16 C2 C1 -4.2(6) . . . . ?
Co2 O19 C3 O21 -178.8(5) . . . . ?
Co2 O19 C3 C4 -0.1(6) . . . . ?
Co2 O20 C4 O22 177.8(5) . . . . ?
Co2 O20 C4 C3 -3.2(6) . . . . ?
O3 Mo2 O8 Mo1 6.5(6) . . . 3_666 ?
O3 Mo4 O11 Mo3 86.7(2) 3_666 . . . ?
O5 Mo2 O8 Mo1 1.96(18) 3_666 . . 3_666 ?
O5 Mo2 O8 Mo1 75.5(2) . . . 3_666 ?
O6 Mo2 O8 Mo1 -71.8(2) . . . 3_666 ?
O6 Mo4 O11 Mo3 16.5(2) 3_666 . . . ?
O17 C1 C2 O18 -1.8(10) . . . . ?
O17 C1 C2 O16 -179.1(6) . . . . ?
O15 Co1 O16 C2 5.9(4) . . . . ?
O15 C1 C2 O18 176.1(5) . . . . ?
O15 C1 C2 O16 -1.2(8) . . . . ?
O19 C3 C4 O20 2.3(8) . . . . ?
O19 C3 C4 O22 -178.7(6) . . . . ?
O12 Mo4 O11 Mo3 -69.4(3) . . . . ?
O14 Mo4 O11 Mo3 44.4(8) . . . . ?
O21 C3 C4 O20 -178.9(6) . . . . ?
O21 C3 C4 O22 0.1(9) . . . . ?
O7 Mo2 O8 Mo1 -178.5(2) . . . 3_666 ?
O13 Mo4 O11 Mo3 -179.0(2) . . . . ?
N4 Co1 O16 C2 -82.6(4) . . . . ?
N1 Co1 O16 C2 94.7(4) . . . . ?
N3 Co1 O16 C2 -173.2(4) . . . . ?

_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
- Detector area scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 2404585'
loop_
_audit_author_name
_audit_author_address
'Dino Kuzman'
;University of Zagreb
Croatia
;
_audit_update_record             
;
2025-01-07 deposited with the CCDC.	2025-01-10 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT043_7                   
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      24.11 Check 
RESPONSE: The difference in the reported and calculated Mol. Weight is due to
the hydrogen atoms omitted from the crystal structure (see bellow).
;
_vrf_PLAT306_7                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O23 Check 
RESPONSE: There are 6 water molecules in the assymetric unit obviously
interconnected by a network of hydrogen bonds, However, the hydrogen atoms on
the (non-coordinated) water molecules could neither be located from the electron
difference map, nor could their locations be unequivocally deduced on the basis of
hydrogen bond network. Therefore they have been left out of the model
;
_vrf_PLAT430_7                   
;
PROBLEM: Short Inter D...A Contact  O8       ..O24B     .       2.79 Ang.  
RESPONSE: See above.
;
# end Validation Reply Form


_audit_creation_date             2025-01-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H4 Mo8 O28, 4(C2 H12 Co N4 O4), 12(H2O)'
_chemical_formula_sum            'C8 H76 Co4 Mo8 N16 O56'
_chemical_formula_weight         2296.01
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5178(3)
_cell_length_b                   12.4160(3)
_cell_length_c                   12.6190(2)
_cell_angle_alpha                89.529(2)
_cell_angle_beta                 65.036(2)
_cell_angle_gamma                70.299(2)
_cell_volume                     1521.10(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    13174
_cell_measurement_temperature    169.98(10)
_cell_measurement_theta_max      77.0650
_cell_measurement_theta_min      3.8340
_shelx_estimated_absorpt_T_max   0.551
_shelx_estimated_absorpt_T_min   0.301
_exptl_absorpt_coefficient_mu    22.546
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18740
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.156
_diffrn_reflns_theta_min         3.829
_diffrn_ambient_temperature      170.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  22.00   0.50    0.05    --  -46.68  41.00-169.00   94
  2  ω    -46.00 -20.00   0.50    0.15    --  -86.25  41.00-169.00   52
  3  ω    -62.00 -25.00   0.50    0.15    --  -86.25  57.00 -30.00   74
  4  ω    -43.00 -13.00   0.50    0.15    --  -86.25  38.00 -60.00   60
  5  ω    -52.00 -26.00   0.50    0.15    --  -86.25  57.00   0.00   52
  6  ω    -43.00 -14.00   0.50    0.15    --  -86.25  38.00   0.00   58
  7  ω    -43.00 -14.00   0.50    0.15    --  -86.25  38.00  30.00   58
  8  ω    -43.00 -18.00   0.50    0.15    --  -86.25  38.00 120.00   50
  9  ω    -43.00 -14.00   0.50    0.15    --  -86.25  38.00 150.00   58
 10  ω    -12.00  46.00   0.50    0.05    --   46.68 -41.00  37.00  116
 11  ω     96.00 138.00   0.50    0.15    --  106.38 125.00  30.00   84
 12  ω     97.00 152.00   0.50    0.15    --  106.38 125.00   0.00  110
 13  ω     34.00  61.00   0.50    0.05    --   46.68 -57.00   0.00   54
 14  ω    -24.00  30.00   0.50    0.05    --   46.68 -57.00   0.00  108
 15  ω     40.00  84.00   0.50    0.05    --   46.68-125.00 -90.00   88
 16  ω     85.00 110.00   0.50    0.15    --  106.38-125.00-120.00   50
 17  ω     34.00  70.00   0.50    0.15    --  106.38-125.00-120.00   72
 18  ω     39.00  64.00   0.50    0.15    --  106.38-125.00 -30.00   50
 19  ω     82.00 111.00   0.50    0.15    --  106.38-125.00 -30.00   58
 20  ω     75.00 105.00   0.50    0.15    --  106.38-125.00  60.00   60
 21  ω     35.00  69.00   0.50    0.15    --  106.38-125.00  60.00   68
 22  ω     37.00  62.00   0.50    0.15    --  106.38-107.00 150.85   50
 23  ω     55.00 109.00   0.50    0.15    --  106.38-114.00 132.72  108
 24  ω     82.00 107.00   0.50    0.15    --  106.38-107.00 150.85   50
 25  ω     78.00 104.00   0.50    0.15    --  106.38 -99.00  30.00   52
 26  ω     73.00 106.00   0.50    0.15    --  106.38 -99.00 -30.00   66
 27  ω     34.00  61.00   0.50    0.15    --  106.38 -99.00 -30.00   54
 28  ω     61.00  96.00   0.50    0.15    --  106.38 -99.00-180.00   70
 29  ω     36.00 101.00   0.50    0.15    --  106.38 -99.00-120.00  130
 30  ω     76.00 101.00   0.50    0.15    --  106.38 -99.00 -90.00   50
 31  ω     41.00  66.00   0.50    0.15    --  106.38 -57.00 -60.00   50
 32  ω     43.00  70.00   0.50    0.15    --  106.38 -77.00 -60.00   54
 33  ω     79.00 104.00   0.50    0.15    --  106.38 -77.00 -60.00   50
 34  ω     76.00 103.00   0.50    0.15    --  106.38 -77.00  30.00   54
 35  ω     68.00 105.00   0.50    0.15    --  106.38 -77.00  90.00   74
 36  ω     37.00  65.00   0.50    0.15    --  106.38 -57.00 120.00   56
 37  ω     39.00  66.00   0.50    0.15    --  106.38 -77.00  30.00   54
 38  ω     36.00  63.00   0.50    0.15    --  106.38 -57.00  30.00   54
 39  ω     38.00  63.00   0.50    0.15    --  106.38 -57.00 -30.00   50
 40  ω     36.00  61.00   0.50    0.15    --  106.38 -57.00-120.00   50
 41  ω     37.00  62.00   0.50    0.15    --  106.38 -57.00-180.00   50
 42  ω     56.00  88.00   0.50    0.05    --   46.68  41.00-169.00   64
 43  ω     95.00 170.00   0.50    0.15    --  106.38  41.00-169.00  150
 44  ω     94.00 178.00   0.50    0.15    --  106.38  19.00 120.00  168
 45  ω    144.00 178.00   0.50    0.15    --  106.38  19.00 150.00   68
 46  ω     94.00 122.00   0.50    0.15    --  106.38  19.00 150.00   56
 47  ω   -118.00 -38.00   0.50    0.05    --  -46.68 -41.00  37.00  160
 48  ω   -114.00 -83.00   0.50    0.05    --  -46.68-125.00   0.00   62
 49  ω   -156.00 -77.00   0.50    0.15    --  -86.25 -41.00  37.00  158
 50  ω    -81.00 -56.00   0.50    0.15    --  -86.25 125.00-120.00   50
 51  ω    -38.00 -13.00   0.50    0.15    --  -86.25 125.00-120.00   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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5749
_reflns_number_total             6119
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.53a 64-bit (release 15-04-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_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)'
_refine_diff_density_max         1.485
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       0.00033(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   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.031
_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)+(0.0627P)²+2.1956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0967
_refine_special_details          ?
_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. Uiso/Uaniso restraints and constraints
Uanis(O11) = Uanis(O1)
Uanis(O27A) = Uanis(O27B)
Uanis(O24B) = Uanis(O24A)
3. Others
 Sof(O24A)=1-FVAR(1)
 Sof(O24B)=FVAR(1)
 Fixed Sof: O27B(0.666667) O27A(0.333333)
4.a Rotating group:
 O14(H14A,H14B)
4.b Idealised Me refined as rotating group:
 N4(H4A,H4B,H4C), N7(H7A,H7B,H7C), N5(H5A,H5B,H5C), N1(H1A,H1B,H1C), N6(H6A,
 H6B,H6C), N3(H3A,H3B,H3C), N8(H8A,H8B,H8C), N2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Mo1 Mo 0.37392(3) 1.09128(3) 0.46641(3) 0.00553(10) Uani 1 1 d . . . . .
Mo2 Mo 0.52056(3) 1.21149(3) 0.57593(3) 0.00721(10) Uani 1 1 d . . . . .
Mo3 Mo 0.39612(3) 0.82616(3) 0.75459(3) 0.00794(10) Uani 1 1 d . . . . .
Mo4 Mo 0.36374(3) 1.09349(3) 0.79300(3) 0.00791(10) Uani 1 1 d . . . . .
Co1 Co 0.92250(7) 0.08100(6) 0.72703(6) 0.00681(15) Uani 1 1 d . . . . .
Co2 Co 0.99471(7) 0.39293(6) 0.18482(6) 0.00805(15) Uani 1 1 d . . . . .
O5 O 0.4189(3) 1.0835(2) 0.5994(2) 0.0060(5) Uani 1 1 d . . . . .
O4 O 0.5204(3) 1.1746(2) 0.4280(3) 0.0082(6) Uani 1 1 d . . . . .
O8 O 0.5053(3) 1.1585(2) 0.7246(3) 0.0096(6) Uani 1 1 d . . . . .
O19 O 1.0291(3) 0.2345(2) 0.1393(3) 0.0119(6) Uani 1 1 d . . . . .
O20 O 0.9011(3) 0.4277(3) 0.0876(3) 0.0149(6) Uani 1 1 d . . . . .
O11 O 0.2791(3) 0.9826(2) 0.7847(3) 0.0098(4) Uani 1 1 d . . . . .
O16 O 0.9950(3) 0.1085(2) 0.5663(3) 0.0104(6) Uani 1 1 d . . . . .
O1 O 0.3097(3) 0.9792(2) 0.4904(3) 0.0098(4) Uani 1 1 d . . . . .
O2 O 0.4570(3) 1.0773(2) 0.3007(3) 0.0096(6) Uani 1 1 d . . . . .
O15 O 0.7932(3) 0.2372(3) 0.7608(3) 0.0143(6) Uani 1 1 d . . . . .
O14 O 0.5818(3) 0.6725(3) 0.6860(3) 0.0160(7) Uani 1 1 d . . . . .
H14A H 0.594344 0.642226 0.744662 0.024 Uiso 1 1 d R U . . .
H14B H 0.570545 0.619618 0.650531 0.024 Uiso 1 1 d R U . . .
O13 O 0.2913(3) 0.7558(3) 0.7561(3) 0.0165(7) Uani 1 1 d . . . . .
O26 O 0.3206(4) 1.1295(3) 1.1535(3) 0.0193(7) Uani 1 1 d . . . . .
O18 O 0.9585(4) 0.2481(3) 0.4596(3) 0.0167(7) Uani 1 1 d . . . . .
O3 O 0.2293(3) 1.2139(3) 0.5155(3) 0.0136(6) Uani 1 1 d . . . . .
O10 O 0.3772(4) 1.0701(3) 0.9227(3) 0.0189(7) Uani 1 1 d . . . . .
O7 O 0.3784(3) 1.3370(3) 0.6317(3) 0.0146(6) Uani 1 1 d . . . . .
O22 O 0.8690(3) 0.3373(3) -0.0433(3) 0.0158(6) Uani 1 1 d . . . . .
O21 O 0.9877(3) 0.1285(3) 0.0266(3) 0.0164(7) Uani 1 1 d . . . . .
O6 O 0.6585(3) 1.2539(3) 0.5359(3) 0.0161(7) Uani 1 1 d . . . . .
O9 O 0.2208(3) 1.2171(3) 0.8318(3) 0.0127(6) Uani 1 1 d . . . . .
N4 N 1.0660(4) -0.0718(3) 0.6808(3) 0.0120(7) Uani 1 1 d . . . . .
H4A H 1.144454 -0.069966 0.620540 0.014 Uiso 1 1 calc R U . . .
H4B H 1.038511 -0.123383 0.656376 0.014 Uiso 1 1 calc R U . . .
H4C H 1.082423 -0.093655 0.743668 0.014 Uiso 1 1 calc R U . . .
N7 N 1.1004(4) 0.3488(3) 0.2740(3) 0.0118(7) Uani 1 1 d . . . . .
H7A H 1.166230 0.276837 0.241477 0.014 Uiso 1 1 calc R U . . .
H7B H 1.043422 0.348213 0.350357 0.014 Uiso 1 1 calc R U . . .
H7C H 1.141172 0.400531 0.272139 0.014 Uiso 1 1 calc R U . . .
O12 O 0.4074(3) 0.8126(3) 0.8858(3) 0.0183(7) Uani 1 1 d . . . . .
N5 N 1.1648(4) 0.3804(3) 0.0464(3) 0.0127(7) Uani 1 1 d . . . . .
H5A H 1.205218 0.307852 0.004135 0.015 Uiso 1 1 calc R U . . .
H5B H 1.223365 0.394250 0.070450 0.015 Uiso 1 1 calc R U . . .
H5C H 1.145070 0.433278 0.000159 0.015 Uiso 1 1 calc R U . . .
O17 O 0.7699(5) 0.3956(3) 0.6743(4) 0.0336(10) Uani 1 1 d . . . . .
N1 N 1.0415(4) 0.1421(3) 0.7571(3) 0.0131(7) Uani 1 1 d . . . . .
H1A H 1.090654 0.167042 0.690969 0.016 Uiso 1 1 calc R U . . .
H1B H 1.100263 0.085549 0.776499 0.016 Uiso 1 1 calc R U . . .
H1C H 0.989464 0.202419 0.817927 0.016 Uiso 1 1 calc R U . . .
N6 N 0.9511(4) 0.5566(3) 0.2311(3) 0.0137(7) Uani 1 1 d . . . . .
H6A H 1.020143 0.578250 0.180059 0.016 Uiso 1 1 calc R U . . .
H6B H 0.942015 0.568305 0.305771 0.016 Uiso 1 1 calc R U . . .
H6C H 0.870784 0.599718 0.229133 0.016 Uiso 1 1 calc R U . . .
O25 O 0.1288(4) 1.4609(3) 0.5092(4) 0.0379(10) Uani 1 1 d . . . . .
N3 N 0.8028(4) 0.0217(3) 0.6926(3) 0.0138(7) Uani 1 1 d . . . . .
H3A H 0.846537 -0.012410 0.615550 0.017 Uiso 1 1 calc R U . . .
H3B H 0.723441 0.081308 0.705844 0.017 Uiso 1 1 calc R U . . .
H3C H 0.782822 -0.031273 0.740364 0.017 Uiso 1 1 calc R U . . .
N8 N 0.8217(4) 0.4036(3) 0.3196(3) 0.0142(8) Uani 1 1 d . . . . .
H8A H 0.780759 0.363530 0.296883 0.017 Uiso 1 1 calc R U . . .
H8B H 0.764561 0.479266 0.345140 0.017 Uiso 1 1 calc R U . . .
H8C H 0.839625 0.373106 0.379336 0.017 Uiso 1 1 calc R U . . .
N2 N 0.8410(4) 0.0609(4) 0.8920(3) 0.0177(8) Uani 1 1 d . . . . .
H2A H 0.848767 -0.014179 0.896324 0.021 Uiso 1 1 calc R U . . .
H2B H 0.750477 0.107827 0.927761 0.021 Uiso 1 1 calc R U . . .
H2C H 0.885736 0.079796 0.929292 0.021 Uiso 1 1 calc R U . . .
C4 C 0.9106(4) 0.3355(4) 0.0317(4) 0.0112(8) Uani 1 1 d . . . . .
C3 C 0.9806(5) 0.2210(4) 0.0667(4) 0.0111(8) Uani 1 1 d . . . . .
C2 C 0.9342(5) 0.2121(4) 0.5543(4) 0.0117(8) Uani 1 1 d . . . . .
C1 C 0.8228(5) 0.2916(4) 0.6711(4) 0.0164(9) Uani 1 1 d . . . . .
O28 O 1.3575(4) 0.4118(4) 0.1418(3) 0.0290(9) Uani 1 1 d . . . . .
O23 O 0.5496(5) 0.5051(3) 0.5842(4) 0.0374(10) Uani 1 1 d . . . . .
O24B O 0.5141(8) 0.2890(7) 0.8982(7) 0.0329(13) Uani 0.514(7) 1 d . . P A -1
O24A O 0.5924(9) 0.4082(7) 0.9591(7) 0.0329(13) Uani 0.486(7) 1 d . . P A 1
O27B O 0.5996(10) 0.5025(9) 0.1714(9) 0.075(2) Uani 0.6667 1 d . . P B -1
O27A O 0.568(2) 0.6020(18) 0.1570(19) 0.075(2) Uani 0.3333 1 d . . P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O5 1.948(3) . ?
Mo1 O5 2.441(3) 2_676 ?
Mo1 O4 2.152(3) . ?
Mo1 O1 1.753(3) . ?
Mo1 O2 1.877(3) . ?
Mo1 O3 1.706(3) . ?
Mo2 O5 2.221(3) . ?
Mo2 O4 1.926(3) . ?
Mo2 O8 1.940(3) . ?
Mo2 O1 2.378(3) 2_676 ?
Mo2 O7 1.712(3) . ?
Mo2 O6 1.715(3) . ?
Mo3 O4 2.088(3) 2_676 ?
Mo3 O11 1.884(3) . ?
Mo3 O2 2.268(3) 2_676 ?
Mo3 O14 2.163(3) . ?
Mo3 O13 1.707(3) . ?
Mo3 O12 1.717(3) . ?
Mo4 O5 2.242(3) . ?
Mo4 O8 1.935(3) . ?
Mo4 O11 1.962(3) . ?
Mo4 O2 2.277(3) 2_676 ?
Mo4 O10 1.721(3) . ?
Mo4 O9 1.713(3) . ?
Co1 O16 1.918(3) . ?
Co1 O15 1.922(3) . ?
Co1 N4 1.939(4) . ?
Co1 N1 1.934(4) . ?
Co1 N3 1.956(4) . ?
Co1 N2 1.944(4) . ?
Co2 O19 1.912(3) . ?
Co2 O20 1.910(3) . ?
Co2 N7 1.935(4) . ?
Co2 N5 1.956(4) . ?
Co2 N6 1.952(4) . ?
Co2 N8 1.961(4) . ?
O19 C3 1.294(5) . ?
O20 C4 1.297(5) . ?
O16 C2 1.282(5) . ?
O15 C1 1.293(6) . ?
O14 H14A 0.8718 . ?
O14 H14B 0.8716 . ?
O18 C2 1.224(5) . ?
O22 C4 1.224(5) . ?
O21 C3 1.223(5) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 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 . ?
O17 C1 1.221(6) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 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 . ?
N8 H8A 0.9100 . ?
N8 H8B 0.9100 . ?
N8 H8C 0.9100 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
C4 C3 1.545(6) . ?
C2 C1 1.539(6) . ?
O27B O27A 1.20(2) . ?

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
O5 Mo1 O5 76.95(11) . 2_676 ?
O5 Mo1 O4 73.48(11) . . ?
O4 Mo1 O5 82.31(10) . 2_676 ?
O1 Mo1 O5 76.56(12) . 2_676 ?
O1 Mo1 O5 97.37(13) . . ?
O1 Mo1 O4 158.44(12) . . ?
O1 Mo1 O2 102.38(13) . . ?
O2 Mo1 O5 140.94(12) . . ?
O2 Mo1 O5 75.40(11) . 2_676 ?
O2 Mo1 O4 75.94(12) . . ?
O3 Mo1 O5 101.72(14) . . ?
O3 Mo1 O5 178.67(13) . 2_676 ?
O3 Mo1 O4 97.37(13) . . ?
O3 Mo1 O1 103.66(14) . . ?
O3 Mo1 O2 105.79(14) . . ?
O5 Mo2 O1 70.37(10) . 2_676 ?
O4 Mo2 O5 72.28(11) . . ?
O4 Mo2 O8 144.24(12) . . ?
O4 Mo2 O1 79.39(11) . 2_676 ?
O8 Mo2 O5 74.02(11) . . ?
O8 Mo2 O1 78.38(11) . 2_676 ?
O7 Mo2 O5 99.80(13) . . ?
O7 Mo2 O4 98.91(14) . . ?
O7 Mo2 O8 98.23(14) . . ?
O7 Mo2 O1 170.12(13) . 2_676 ?
O7 Mo2 O6 105.29(15) . . ?
O6 Mo2 O5 154.90(13) . . ?
O6 Mo2 O4 104.09(14) . . ?
O6 Mo2 O8 101.28(14) . . ?
O6 Mo2 O1 84.53(13) . 2_676 ?
O4 Mo3 O2 69.54(11) 2_676 2_676 ?
O4 Mo3 O14 76.57(12) 2_676 . ?
O11 Mo3 O4 91.85(12) . 2_676 ?
O11 Mo3 O2 76.36(11) . 2_676 ?
O11 Mo3 O14 160.24(13) . . ?
O14 Mo3 O2 84.54(12) . 2_676 ?
O13 Mo3 O4 94.47(14) . 2_676 ?
O13 Mo3 O11 101.91(14) . . ?
O13 Mo3 O2 163.71(14) . 2_676 ?
O13 Mo3 O14 95.00(14) . . ?
O13 Mo3 O12 105.89(17) . . ?
O12 Mo3 O4 153.04(14) . 2_676 ?
O12 Mo3 O11 100.79(14) . . ?
O12 Mo3 O2 90.28(14) . 2_676 ?
O12 Mo3 O14 84.10(14) . . ?
O5 Mo4 O2 72.67(10) . 2_676 ?
O8 Mo4 O5 73.63(11) . . ?
O8 Mo4 O11 151.63(12) . . ?
O8 Mo4 O2 83.30(12) . 2_676 ?
O11 Mo4 O5 82.74(11) . . ?
O11 Mo4 O2 74.70(11) . 2_676 ?
O10 Mo4 O5 160.97(14) . . ?
O10 Mo4 O8 97.41(15) . . ?
O10 Mo4 O11 100.18(15) . . ?
O10 Mo4 O2 89.84(14) . 2_676 ?
O9 Mo4 O5 93.53(13) . . ?
O9 Mo4 O8 99.44(14) . . ?
O9 Mo4 O11 97.45(14) . . ?
O9 Mo4 O2 164.70(13) . 2_676 ?
O9 Mo4 O10 104.62(16) . . ?
O16 Co1 O15 84.98(13) . . ?
O16 Co1 N4 90.28(14) . . ?
O16 Co1 N1 90.71(15) . . ?
O16 Co1 N3 87.69(14) . . ?
O16 Co1 N2 176.96(15) . . ?
O15 Co1 N4 174.37(15) . . ?
O15 Co1 N1 88.07(15) . . ?
O15 Co1 N3 91.17(15) . . ?
O15 Co1 N2 92.02(15) . . ?
N4 Co1 N3 91.67(16) . . ?
N4 Co1 N2 92.74(17) . . ?
N1 Co1 N4 88.95(16) . . ?
N1 Co1 N3 178.28(16) . . ?
N1 Co1 N2 89.59(17) . . ?
N2 Co1 N3 91.97(17) . . ?
O19 Co2 N7 91.39(15) . . ?
O19 Co2 N5 89.59(14) . . ?
O19 Co2 N6 177.24(15) . . ?
O19 Co2 N8 89.23(15) . . ?
O20 Co2 O19 85.67(13) . . ?
O20 Co2 N7 175.79(15) . . ?
O20 Co2 N5 88.75(15) . . ?
O20 Co2 N6 92.06(15) . . ?
O20 Co2 N8 89.35(16) . . ?
N7 Co2 N5 88.22(16) . . ?
N7 Co2 N6 90.96(16) . . ?
N7 Co2 N8 93.62(16) . . ?
N5 Co2 N8 177.84(16) . . ?
N6 Co2 N5 91.93(16) . . ?
N6 Co2 N8 89.18(16) . . ?
Mo1 O5 Mo1 103.05(11) . 2_676 ?
Mo1 O5 Mo2 103.12(12) . . ?
Mo1 O5 Mo4 152.81(15) . . ?
Mo2 O5 Mo1 97.44(10) . 2_676 ?
Mo2 O5 Mo4 92.83(10) . . ?
Mo4 O5 Mo1 96.42(10) . 2_676 ?
Mo2 O4 Mo1 106.48(13) . . ?
Mo2 O4 Mo3 147.95(15) . 2_676 ?
Mo3 O4 Mo1 105.52(12) 2_676 . ?
Mo4 O8 Mo2 113.13(14) . . ?
C3 O19 Co2 113.3(3) . . ?
C4 O20 Co2 112.8(3) . . ?
Mo3 O11 Mo4 114.22(15) . . ?
C2 O16 Co1 113.2(3) . . ?
Mo1 O1 Mo2 115.32(14) . 2_676 ?
Mo1 O2 Mo3 108.66(13) . 2_676 ?
Mo1 O2 Mo4 114.18(13) . 2_676 ?
Mo3 O2 Mo4 90.56(11) 2_676 2_676 ?
C1 O15 Co1 112.7(3) . . ?
Mo3 O14 H14A 109.4 . . ?
Mo3 O14 H14B 109.4 . . ?
H14A O14 H14B 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 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 . . ?
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 . . ?
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 . . ?
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 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 . . ?
O20 C4 C3 114.2(4) . . ?
O22 C4 O20 123.8(4) . . ?
O22 C4 C3 122.0(4) . . ?
O19 C3 C4 113.7(3) . . ?
O21 C3 O19 125.5(4) . . ?
O21 C3 C4 120.8(4) . . ?
O16 C2 C1 114.4(4) . . ?
O18 C2 O16 124.9(4) . . ?
O18 C2 C1 120.7(4) . . ?
O15 C1 C2 113.5(4) . . ?
O17 C1 O15 125.3(5) . . ?
O17 C1 C2 121.1(4) . . ?

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 O16 C2 O18 -176.5(3) . . . . ?
Co1 O16 C2 C1 2.7(4) . . . . ?
Co1 O15 C1 O17 -168.4(4) . . . . ?
Co1 O15 C1 C2 11.9(5) . . . . ?
Co2 O19 C3 O21 -178.8(4) . . . . ?
Co2 O19 C3 C4 1.7(4) . . . . ?
Co2 O20 C4 O22 -173.2(4) . . . . ?
Co2 O20 C4 C3 6.3(5) . . . . ?
O5 Mo1 O1 Mo2 -4.49(12) 2_676 . . 2_676 ?
O5 Mo1 O1 Mo2 -79.13(15) . . . 2_676 ?
O5 Mo1 O2 Mo3 -43.7(2) . . . 2_676 ?
O5 Mo1 O2 Mo3 -89.98(13) 2_676 . . 2_676 ?
O5 Mo1 O2 Mo4 9.40(12) 2_676 . . 2_676 ?
O5 Mo1 O2 Mo4 55.7(2) . . . 2_676 ?
O4 Mo1 O1 Mo2 -16.1(4) . . . 2_676 ?
O4 Mo1 O2 Mo3 -4.42(11) . . . 2_676 ?
O4 Mo1 O2 Mo4 94.96(15) . . . 2_676 ?
O4 Mo3 O11 Mo4 -86.17(16) 2_676 . . . ?
O20 C4 C3 O19 -5.4(5) . . . . ?
O20 C4 C3 O21 175.0(4) . . . . ?
O16 C2 C1 O15 -10.0(6) . . . . ?
O16 C2 C1 O17 170.3(5) . . . . ?
O1 Mo1 O2 Mo3 -162.34(13) . . . 2_676 ?
O1 Mo1 O2 Mo4 -62.96(17) . . . 2_676 ?
O2 Mo1 O1 Mo2 66.97(16) . . . 2_676 ?
O2 Mo3 O11 Mo4 -17.75(14) 2_676 . . . ?
O14 Mo3 O11 Mo4 -32.9(5) . . . . ?
O13 Mo3 O11 Mo4 178.86(16) . . . . ?
O18 C2 C1 O15 169.3(4) . . . . ?
O18 C2 C1 O17 -10.4(7) . . . . ?
O3 Mo1 O1 Mo2 176.85(15) . . . 2_676 ?
O3 Mo1 O2 Mo3 89.40(16) . . . 2_676 ?
O3 Mo1 O2 Mo4 -171.22(15) . . . 2_676 ?
O22 C4 C3 O19 174.1(4) . . . . ?
O22 C4 C3 O21 -5.5(7) . . . . ?
O12 Mo3 O11 Mo4 69.89(19) . . . . ?

_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
- Detector area scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2404582'
loop_
_audit_author_name
_audit_author_address
'Dino Kuzman'
;University of Zagreb
Croatia
;
_audit_update_record             
;
2024-11-22 deposited with the CCDC.	2025-01-10 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT306_4                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O46 Check 
RESPONSE: There are 6 water molecules in the assymetric unit obviously 
interconnected by a network of hydrogen bonds, However, the hydrogen atoms
on the (non-coordinated) water molecules could neither be located from the
electron difference map, nor could their locations be unequivocally deduced 
on the basis of hydrogen bond network. Therefore they have been left out of
the model
;
_vrf_PLAT430_4                   
;
PROBLEM: Short Inter D...A Contact  O22      ..O52      .       2.84 Ang.  
RESPONSE: See above
;
_vrf_PLAT971_4                   
;
PROBLEM: Check Calcd Resid. Dens.  1.51Ang From Mo1             3.21 eA-3  
RESPONSE: There are several maxima in the residual density (this being 
the largest one) in the vicinity of molybdenum atoms. These obviously 
cannot correspond to missed atoms, but are rather artefacts of the 
Fourier transformation.
;
# end Validation Reply Form


_audit_creation_date             2024-11-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'H4 Mo8 O28, Mo8 O26, 8(C2 H12 Co N4 O4), 12(H2O)'
_chemical_formula_sum            'C16 H124 Co8 Mo16 N32 O98'
_chemical_formula_weight         4339.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mo Co N C O'
_chemical_oxdiff_usercomment     ' '
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7837(3)
_cell_length_b                   12.5652(2)
_cell_length_c                   20.6823(4)
_cell_angle_alpha                91.8640(10)
_cell_angle_beta                 101.574(2)
_cell_angle_gamma                99.735(2)
_cell_volume                     2949.84(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    22769
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.6480
_cell_measurement_theta_min      3.8820
_shelx_estimated_absorpt_T_max   0.338
_shelx_estimated_absorpt_T_min   0.206
_exptl_absorpt_coefficient_mu    23.107
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.53a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42828
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.457
_diffrn_reflns_theta_min         3.577
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00 -17.00   0.50    0.40    --  -86.25  57.00 -30.00   88
  2  ω    -43.00 -17.00   0.50    0.40    --  -86.25  38.00  60.00   52
  3  ω    -20.00  29.00   0.50    0.10    --  -46.80  19.00 150.00   98
  4  ω     63.00 105.00   0.50    0.10    --   46.80-149.00 -31.00   84
  5  ω     76.00 129.00   0.50    0.40    --  106.38-149.00 -31.00  106
  6  ω     86.00 111.00   0.50    0.40    --  106.38-125.00-120.00   50
  7  ω     53.00 110.00   0.50    0.40    --  106.38-125.00-180.00  114
  8  ω     36.00  67.00   0.50    0.40    --  106.38-125.00-120.00   62
  9  ω     75.00 104.00   0.50    0.40    --  106.38-125.00 -30.00   58
 10  ω     34.00  61.00   0.50    0.40    --  106.38-125.00 -30.00   54
 11  ω     37.00  78.00   0.50    0.40    --  106.38-125.00 120.00   82
 12  ω     55.00 110.00   0.50    0.40    --  106.38-124.00 132.00  110
 13  ω     45.00 102.00   0.50    0.40    --  106.38-125.00 150.00  114
 14  ω     42.00  93.00   0.50    0.10    --   46.80-124.00 132.00  102
 15  ω     36.00 105.00   0.50    0.40    --  106.38 -99.00  30.00  138
 16  ω     58.00  91.00   0.50    0.40    --  106.38 -99.00   0.00   66
 17  ω     50.00 104.00   0.50    0.40    --  106.38 -99.00 -30.00  108
 18  ω     77.00 102.00   0.50    0.40    --  106.38 -99.00 -60.00   50
 19  ω     39.00  99.00   0.50    0.40    --  106.38 -99.00-180.00  120
 20  ω     -5.00  23.00   0.50    0.10    --   46.80 -19.00-150.00   56
 21  ω     34.00  64.00   0.50    0.40    --  106.38 -57.00-150.00   60
 22  ω     41.00  66.00   0.50    0.40    --  106.38 -57.00 -90.00   50
 23  ω     37.00  66.00   0.50    0.40    --  106.38 -57.00-120.00   58
 24  ω     39.00  66.00   0.50    0.40    --  106.38 -57.00 -60.00   54
 25  ω     34.00  60.00   0.50    0.40    --  106.38 -57.00 -30.00   52
 26  ω     36.00  61.00   0.50    0.40    --  106.38 -77.00   0.00   50
 27  ω     36.00  62.00   0.50    0.40    --  106.38 -57.00   0.00   52
 28  ω     76.00 105.00   0.50    0.40    --  106.38 -77.00   0.00   58
 29  ω     34.00  65.00   0.50    0.40    --  106.38 -57.00 150.00   62
 30  ω     94.00 178.00   0.50    0.40    --  106.38  38.00  90.00  168
 31  ω    119.00 167.00   0.50    0.40    --  106.38  57.00 120.00   96
 32  ω     93.00 176.00   0.50    0.40    --  106.38  38.00 150.00  166
 33  ω    102.00 173.00   0.50    0.40    --  106.38  77.00-180.00  142
 34  ω     96.00 125.00   0.50    0.40    --  106.38 124.00-148.00   58
 35  ω     99.00 135.00   0.50    0.40    --  106.38 125.00 -30.00   72
 36  ω    151.00 177.00   0.50    0.40    --  106.38 125.00   0.00   52
 37  ω    143.00 174.00   0.50    0.40    --  106.38 125.00 -30.00   62
 38  ω     97.00 142.00   0.50    0.40    --  106.38 125.00   0.00   90
 39  ω     92.00 117.00   0.50    0.40    --  106.38 149.00  15.00   50
 40  ω    -64.00 -23.00   0.50    0.10    --  -46.80 124.00-148.00   82
 41  ω    -73.00 -48.00   0.50    0.40    --  -86.25 124.00-148.00   50
 42  ω    -88.00 -63.00   0.50    0.10    --  -46.80 149.00  15.00   50
 43  ω    -83.00 -57.00   0.50    0.40    --  -86.25 149.00  15.00   52
 44  ω   -117.00 -91.00   0.50    0.10    --  -46.80 -77.00-150.00   52
 45  ω   -118.00 -93.00   0.50    0.10    --  -46.80 -77.00-120.00   50
 46  ω   -118.00 -90.00   0.50    0.10    --  -46.80 -77.00 -60.00   56
 47  ω   -116.00 -88.00   0.50    0.10    --  -46.80 -77.00 120.00   56
 48  ω   -118.00 -89.00   0.50    0.10    --  -46.80 -77.00  90.00   58
 49  ω   -114.00 -89.00   0.50    0.10    --  -46.80 -77.00  60.00   50
 50  ω   -118.00 -92.00   0.50    0.10    --  -46.80 -77.00-180.00   52
 51  ω   -132.00 -73.00   0.50    0.40    --  -86.25 -38.00-180.00  118
 52  ω   -115.00 -58.00   0.50    0.10    --  -46.80-149.00 -31.00  114
 53  ω   -104.00 -65.00   0.50    0.40    --  -86.25-149.00 -31.00   78
 54  ω   -110.00 -83.00   0.50    0.10    --  -46.80-125.00  90.00   54
 55  ω   -141.00-116.00   0.50    0.40    --  -86.25-124.00 132.00   50
 56  ω   -159.00 -92.00   0.50    0.40    --  -86.25 -57.00 150.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0408418000
_diffrn_orient_matrix_UB_12      -0.0038304000
_diffrn_orient_matrix_UB_13      0.0753335000
_diffrn_orient_matrix_UB_21      0.1211089000
_diffrn_orient_matrix_UB_22      -0.0198345000
_diffrn_orient_matrix_UB_23      -0.0098225000
_diffrn_orient_matrix_UB_31      0.0454487000
_diffrn_orient_matrix_UB_32      0.1230453000
_diffrn_orient_matrix_UB_33      0.0060775000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10532
_reflns_number_total             11992
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_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)'
_refine_diff_density_max         3.328
_refine_diff_density_min         -2.010
_refine_diff_density_rms         0.229
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         11992
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.030
_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)+(0.0974P)²+10.1206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1527
_refine_special_details          ?
_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. Uiso/Uaniso restraints and constraints
Uanis(O45) = Uanis(O44) = Uanis(O49) = Uanis(O50) = Uanis(O51) = Uanis(O47) =
Uanis(O48) = Uanis(O52)
3. Others
 Fixed Sof: O44(0.333333) O52(0.5) O48(0.5) O47(0.333333) O45(0.333333)
4.a Rotating group:
 O27(H27A,H27B)
4.b Idealised Me refined as rotating group:
 N5(H5A,H5B,H5C), N12(H12A,H12B,H12C), N16(H16A,H16B,H16C), N14(H14A,H14B,
 H14C), N15(H15A,H15B,H15C), N11(H11A,H11B,H11C), N10(H10A,H10B,H10C), N8(H8A,
 H8B,H8C), N6(H6A,H6B,H6C), N2(H2A,H2B,H2C), N3(H3A,H3B,H3C), N13(H13A,H13B,
 H13C), N4(H4A,H4B,H4C), N7(H7A,H7B,H7C), N9(H9A,H9B,H9C), N1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mo6 Mo 0.40881(4) 0.54805(4) 0.54501(2) 0.01933(12) Uani 1 1 d . . . . .
Mo4 Mo 0.57545(4) 0.96060(4) 0.07690(2) 0.01888(12) Uani 1 1 d . . . . .
Mo5 Mo 0.28733(5) 0.36825(4) 0.42233(3) 0.02433(13) Uani 1 1 d . . . . .
Mo3 Mo 0.30142(5) 0.86134(4) 0.02932(3) 0.02337(13) Uani 1 1 d . . . . .
Mo7 Mo 0.44390(5) 0.23427(4) 0.52504(3) 0.02502(13) Uani 1 1 d . . . . .
Mo2 Mo 0.23775(5) 1.10429(4) 0.02117(3) 0.02460(13) Uani 1 1 d . . . . .
Mo1 Mo 0.51869(5) 1.20310(4) 0.07257(3) 0.02317(13) Uani 1 1 d . . . . .
Mo8 Mo 0.72227(6) 0.32558(5) 0.58287(3) 0.03183(15) Uani 1 1 d . . . . .
Co4 Co 0.00840(9) 0.30386(8) 0.17285(6) 0.0226(2) Uani 1 1 d . . . . .
Co2 Co 0.52999(9) 1.05948(8) 0.32531(5) 0.0203(2) Uani 1 1 d . . . . .
Co3 Co 0.51866(10) 0.55899(8) 0.22504(6) 0.0218(2) Uani 1 1 d . . . . .
Co1 Co 0.01357(10) 0.82524(9) 0.21957(6) 0.0252(2) Uani 1 1 d . . . . .
O18 O 0.4315(4) 0.4067(3) 0.5121(2) 0.0212(9) Uani 1 1 d . . . . .
O16 O 0.3097(4) 0.5222(4) 0.4445(2) 0.0254(10) Uani 1 1 d . . . . .
O11 O 0.4630(4) 0.8311(3) 0.0367(2) 0.0231(9) Uani 1 1 d . . . . .
O24 O 0.5699(5) 0.2932(4) 0.6005(2) 0.0285(10) Uani 1 1 d . . . . .
O40 O 0.1732(4) 0.3439(4) 0.1789(3) 0.0270(10) Uani 1 1 d . . . . .
O20 O 0.3979(4) 0.6890(4) 0.5190(2) 0.0243(9) Uani 1 1 d . . . . .
O21 O 0.5320(5) 0.5734(4) 0.6098(2) 0.0258(10) Uani 1 1 d . . . . .
O17 O 0.3565(5) 0.2403(4) 0.4355(2) 0.0296(11) Uani 1 1 d . . . . .
O29 O 0.1764(4) 0.8491(4) 0.2573(3) 0.0296(11) Uani 1 1 d . . . . .
O33 O 0.5780(4) 0.9222(4) 0.3148(3) 0.0280(10) Uani 1 1 d . . . . .
O4 O 0.6430(4) 1.1113(4) 0.0739(2) 0.0240(9) Uani 1 1 d . . . . .
O3 O 0.3651(4) 1.2251(4) 0.0321(3) 0.0263(10) Uani 1 1 d . . . . .
O10 O 0.7031(4) 0.9080(4) 0.0771(2) 0.0260(10) Uani 1 1 d . . . . .
O37 O 0.5799(5) 0.4403(4) 0.2662(3) 0.0298(10) Uani 1 1 d . . . . .
O32 O 0.6570(4) 1.1145(4) 0.2851(3) 0.0280(10) Uani 1 1 d . . . . .
O42 O 0.3400(4) 0.2827(4) 0.2176(3) 0.0320(11) Uani 1 1 d . . . . .
O41 O 0.0460(4) 0.1829(4) 0.2219(3) 0.0317(11) Uani 1 1 d . . . . .
O5 O 0.4189(4) 1.0262(4) 0.0368(2) 0.0215(9) Uani 1 1 d . . . . .
O8 O 0.1915(4) 0.9512(4) -0.0047(3) 0.0284(10) Uani 1 1 d . . . . .
O19 O 0.2942(5) 0.5125(4) 0.5829(3) 0.0323(11) Uani 1 1 d . . . . .
O36 O 0.6633(5) 0.5885(4) 0.1954(3) 0.0337(12) Uani 1 1 d . . . . .
O28 O 0.0450(4) 0.7099(4) 0.1667(3) 0.0341(12) Uani 1 1 d . . . . .
O43 O 0.2032(5) 0.1126(4) 0.2660(3) 0.0366(12) Uani 1 1 d . . . . .
O13 O 0.2930(5) 0.8611(5) 0.1103(3) 0.0378(12) Uani 1 1 d . . . . .
O31 O 0.3352(5) 0.7759(5) 0.2563(3) 0.0356(12) Uani 1 1 d . . . . .
O15 O 0.2307(5) 0.3584(5) 0.3390(3) 0.0365(12) Uani 1 1 d . . . . .
O9 O 0.5568(5) 0.9531(4) 0.1554(3) 0.0324(11) Uani 1 1 d . . . . .
O35 O 0.7135(5) 0.8524(4) 0.2753(4) 0.0436(14) Uani 1 1 d . . . . .
O22 O 0.3301(5) 0.2134(5) 0.5655(3) 0.0401(13) Uani 1 1 d . . . . .
O14 O 0.1681(5) 0.3294(5) 0.4575(3) 0.0452(14) Uani 1 1 d . . . . .
O7 O 0.2180(5) 1.0997(4) 0.1009(3) 0.0349(12) Uani 1 1 d . . . . .
O12 O 0.2233(5) 0.7398(5) -0.0066(3) 0.0376(12) Uani 1 1 d . . . . .
O6 O 0.1207(5) 1.1543(5) -0.0202(3) 0.0391(13) Uani 1 1 d . . . . .
N5 N 0.4209(5) 1.0315(5) 0.2414(3) 0.0275(12) Uani 1 1 d . . . . .
H5A H 0.441139 1.081138 0.214111 0.033 Uiso 1 1 calc R U . . .
H5B H 0.348602 1.034376 0.247219 0.033 Uiso 1 1 calc R U . . .
H5C H 0.422442 0.966087 0.224197 0.033 Uiso 1 1 calc R U . . .
O1 O 0.6011(5) 1.3294(4) 0.0729(3) 0.0385(13) Uani 1 1 d . . . . .
O2 O 0.5052(5) 1.1901(5) 0.1520(3) 0.0372(12) Uani 1 1 d . . . . .
O34 O 0.8025(5) 1.0590(5) 0.2450(4) 0.0439(15) Uani 1 1 d . . . . .
N12 N 0.3768(5) 0.5254(5) 0.2598(3) 0.0291(12) Uani 1 1 d . . . . .
H12A H 0.315136 0.505375 0.226463 0.035 Uiso 1 1 calc R U . . .
H12B H 0.367204 0.583689 0.282210 0.035 Uiso 1 1 calc R U . . .
H12C H 0.383002 0.471718 0.286543 0.035 Uiso 1 1 calc R U . . .
O26 O 0.8043(5) 0.3756(5) 0.6587(3) 0.0421(13) Uani 1 1 d . . . . .
O38 O 0.8289(5) 0.5242(5) 0.2014(4) 0.0500(16) Uani 1 1 d . . . . .
N16 N -0.1580(5) 0.2547(5) 0.1702(4) 0.0326(14) Uani 1 1 d . . . . .
H16A H -0.199618 0.264629 0.130652 0.039 Uiso 1 1 calc R U . . .
H16B H -0.180048 0.292368 0.201268 0.039 Uiso 1 1 calc R U . . .
H16C H -0.170502 0.184749 0.177551 0.039 Uiso 1 1 calc R U . . .
O23 O 0.4789(6) 0.1095(4) 0.5138(3) 0.0420(14) Uani 1 1 d . . . . .
N14 N -0.0204(6) 0.4291(5) 0.1220(4) 0.0358(14) Uani 1 1 d . . . . .
H14A H -0.059103 0.406393 0.081038 0.043 Uiso 1 1 calc R U . . .
H14B H 0.048096 0.470596 0.120537 0.043 Uiso 1 1 calc R U . . .
H14C H -0.063147 0.467150 0.141291 0.043 Uiso 1 1 calc R U . . .
O39 O 0.7403(7) 0.3650(5) 0.2775(4) 0.0547(17) Uani 1 1 d . . . . .
O30 O 0.1895(5) 0.6182(5) 0.1622(4) 0.0478(16) Uani 1 1 d . . . . .
O27 O 0.8583(7) 0.3743(7) 0.5310(4) 0.0629(19) Uani 1 1 d . . . . .
H27A H 0.832176 0.364485 0.487903 0.094 Uiso 1 1 d R U . . .
H27B H 0.883416 0.444706 0.537012 0.094 Uiso 1 1 d R U . . .
N15 N 0.0018(6) 0.2181(5) 0.0909(3) 0.0330(14) Uani 1 1 d . . . . .
H15A H -0.005794 0.260068 0.057024 0.040 Uiso 1 1 calc R U . . .
H15B H -0.059603 0.164052 0.084542 0.040 Uiso 1 1 calc R U . . .
H15C H 0.067766 0.191319 0.093986 0.040 Uiso 1 1 calc R U . . .
N11 N 0.5889(6) 0.6509(5) 0.3057(3) 0.0358(14) Uani 1 1 d . . . . .
H11A H 0.636711 0.708371 0.296281 0.043 Uiso 1 1 calc R U . . .
H11B H 0.629832 0.613686 0.334817 0.043 Uiso 1 1 calc R U . . .
H11C H 0.532344 0.672500 0.322696 0.043 Uiso 1 1 calc R U . . .
N10 N 0.4464(7) 0.4600(5) 0.1469(3) 0.0378(15) Uani 1 1 d . . . . .
H10A H 0.499622 0.454473 0.122489 0.045 Uiso 1 1 calc R U . . .
H10B H 0.386422 0.485470 0.123006 0.045 Uiso 1 1 calc R U . . .
H10C H 0.420238 0.395013 0.159622 0.045 Uiso 1 1 calc R U . . .
O25 O 0.7523(7) 0.1979(6) 0.5725(4) 0.0557(18) Uani 1 1 d . . . . .
N8 N 0.4007(6) 0.9955(6) 0.3654(4) 0.0403(16) Uani 1 1 d . . . . .
H8A H 0.373095 0.928007 0.348224 0.048 Uiso 1 1 calc R U . . .
H8B H 0.343476 1.034348 0.357536 0.048 Uiso 1 1 calc R U . . .
H8C H 0.426428 0.994857 0.408911 0.048 Uiso 1 1 calc R U . . .
N6 N 0.4959(6) 1.2046(5) 0.3310(3) 0.0343(14) Uani 1 1 d . . . . .
H6A H 0.434272 1.210212 0.299275 0.041 Uiso 1 1 calc R U . . .
H6B H 0.558198 1.252132 0.325976 0.041 Uiso 1 1 calc R U . . .
H6C H 0.479666 1.218157 0.370322 0.041 Uiso 1 1 calc R U . . .
N2 N -0.0154(6) 0.7206(5) 0.2853(4) 0.0377(15) Uani 1 1 d . . . . .
H2A H -0.051404 0.656927 0.264718 0.045 Uiso 1 1 calc R U . . .
H2B H -0.060870 0.744132 0.310145 0.045 Uiso 1 1 calc R U . . .
H2C H 0.052806 0.713318 0.310860 0.045 Uiso 1 1 calc R U . . .
N3 N -0.0037(6) 0.9423(5) 0.2779(4) 0.0357(14) Uani 1 1 d . . . . .
H3A H -0.079453 0.947539 0.272203 0.043 Uiso 1 1 calc R U . . .
H3B H 0.037145 1.004135 0.268655 0.043 Uiso 1 1 calc R U . . .
H3C H 0.023113 0.929146 0.319710 0.043 Uiso 1 1 calc R U . . .
N13 N 0.0200(6) 0.3901(6) 0.2549(3) 0.0376(16) Uani 1 1 d . . . . .
H13A H 0.065632 0.454057 0.254251 0.045 Uiso 1 1 calc R U . . .
H13B H 0.051179 0.355674 0.289087 0.045 Uiso 1 1 calc R U . . .
H13C H -0.051457 0.399935 0.258697 0.045 Uiso 1 1 calc R U . . .
N4 N -0.1533(6) 0.7939(6) 0.1783(4) 0.0380(15) Uani 1 1 d . . . . .
H4A H -0.165060 0.825589 0.140288 0.046 Uiso 1 1 calc R U . . .
H4B H -0.194302 0.819215 0.205224 0.046 Uiso 1 1 calc R U . . .
H4C H -0.176700 0.722710 0.170672 0.046 Uiso 1 1 calc R U . . .
N7 N 0.6374(6) 1.0846(6) 0.4124(3) 0.0393(15) Uani 1 1 d . . . . .
H7A H 0.705768 1.123640 0.408473 0.047 Uiso 1 1 calc R U . . .
H7B H 0.649226 1.021345 0.428041 0.047 Uiso 1 1 calc R U . . .
H7C H 0.605733 1.120152 0.440076 0.047 Uiso 1 1 calc R U . . .
N9 N 0.4704(7) 0.6812(5) 0.1793(4) 0.0391(16) Uani 1 1 d . . . . .
H9A H 0.504184 0.690550 0.144575 0.047 Uiso 1 1 calc R U . . .
H9B H 0.492384 0.740537 0.206677 0.047 Uiso 1 1 calc R U . . .
H9C H 0.392480 0.668680 0.165597 0.047 Uiso 1 1 calc R U . . .
C7 C 0.2331(6) 0.2769(5) 0.2097(3) 0.0235(13) Uani 1 1 d . . . . .
N1 N 0.0453(7) 0.9267(5) 0.1526(4) 0.0401(16) Uani 1 1 d . . . . .
H1A H 0.023747 0.891960 0.112654 0.048 Uiso 1 1 calc R U . . .
H1B H 0.121906 0.954125 0.160504 0.048 Uiso 1 1 calc R U . . .
H1C H 0.004701 0.979969 0.154231 0.048 Uiso 1 1 calc R U . . .
C2 C 0.2290(6) 0.7783(5) 0.2371(4) 0.0247(13) Uani 1 1 d . . . . .
C1 C 0.1509(6) 0.6941(5) 0.1841(4) 0.0288(14) Uani 1 1 d . . . . .
C4 C 0.6675(6) 0.9282(5) 0.2881(4) 0.0266(14) Uani 1 1 d . . . . .
C3 C 0.7152(6) 1.0431(5) 0.2706(4) 0.0261(14) Uani 1 1 d . . . . .
C6 C 0.6818(7) 0.4335(6) 0.2567(4) 0.0308(15) Uani 1 1 d . . . . .
C5 C 0.7315(7) 0.5205(6) 0.2135(4) 0.0343(17) Uani 1 1 d . . . . .
C8 C 0.1584(6) 0.1822(5) 0.2358(4) 0.0258(14) Uani 1 1 d . . . . .
O51 O 0.0327(15) 0.3781(11) -0.0136(7) 0.122(2) Uani 1 1 d . . . . .
O46 O 0.8276(14) 0.2857(12) 0.3993(7) 0.123(4) Uani 1 1 d . . . . .
O50 O 0.2631(15) 0.5251(11) 0.0274(7) 0.122(2) Uani 1 1 d . . . . .
O49 O 0.5938(15) 0.5886(11) 0.0466(7) 0.122(2) Uani 1 1 d . . . . .
O44 O 0.984(4) 0.191(3) 0.354(2) 0.122(2) Uani 0.3333 1 d . . P . .
O52 O -0.122(3) 0.728(2) 0.4066(14) 0.122(2) Uani 0.5 1 d . . P . .
O48 O 0.159(3) 1.057(2) 0.4171(14) 0.122(2) Uani 0.5 1 d . . P . .
O47 O 0.860(4) 0.982(3) 0.430(2) 0.122(2) Uani 0.3333 1 d . . P . .
O45 O 1.052(4) 0.500(3) 0.612(2) 0.122(2) Uani 0.3333 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo6 O18 1.960(4) . ?
Mo6 O18 2.415(5) 2_666 ?
Mo6 O16 2.155(5) . ?
Mo6 O20 1.885(4) . ?
Mo6 O21 1.743(5) . ?
Mo6 O19 1.697(5) . ?
Mo4 Mo3 3.1991(7) . ?
Mo4 O11 1.959(4) . ?
Mo4 O4 1.934(5) . ?
Mo4 O10 1.741(5) . ?
Mo4 O5 2.375(5) 2_675 ?
Mo4 O5 2.172(5) . ?
Mo4 O9 1.686(5) . ?
Mo5 O18 2.228(5) . ?
Mo5 O16 1.935(5) . ?
Mo5 O21 2.363(5) 2_666 ?
Mo5 O17 1.925(5) . ?
Mo5 O15 1.711(5) . ?
Mo5 O14 1.715(6) . ?
Mo3 O11 1.981(5) . ?
Mo3 O4 2.374(5) 2_675 ?
Mo3 O5 2.271(4) . ?
Mo3 O8 1.905(5) . ?
Mo3 O13 1.697(6) . ?
Mo3 O12 1.705(5) . ?
Mo7 O18 2.218(4) . ?
Mo7 O24 1.952(5) . ?
Mo7 O20 2.316(5) 2_666 ?
Mo7 O17 1.941(5) . ?
Mo7 O22 1.707(6) . ?
Mo7 O23 1.707(5) . ?
Mo2 O3 1.918(5) . ?
Mo2 O10 2.286(5) 2_675 ?
Mo2 O5 2.465(5) . ?
Mo2 O8 1.936(5) . ?
Mo2 O7 1.713(6) . ?
Mo2 O6 1.698(6) . ?
Mo1 O11 2.345(5) 2_675 ?
Mo1 O4 2.008(5) . ?
Mo1 O3 1.906(5) . ?
Mo1 O5 2.352(4) . ?
Mo1 O1 1.714(5) . ?
Mo1 O2 1.693(6) . ?
Mo8 O16 2.086(5) 2_666 ?
Mo8 O24 1.883(5) . ?
Mo8 O20 2.273(5) 2_666 ?
Mo8 O26 1.706(6) . ?
Mo8 O27 2.120(8) . ?
Mo8 O25 1.717(6) . ?
Co4 O40 1.900(5) . ?
Co4 O41 1.919(5) . ?
Co4 N16 1.943(6) . ?
Co4 N14 1.960(7) . ?
Co4 N15 1.959(6) . ?
Co4 N13 1.951(6) . ?
Co2 O33 1.923(5) . ?
Co2 O32 1.897(5) . ?
Co2 N5 1.923(6) . ?
Co2 N8 1.948(7) . ?
Co2 N6 1.937(6) . ?
Co2 N7 1.964(7) . ?
Co3 O37 1.915(5) . ?
Co3 O36 1.908(5) . ?
Co3 N12 1.936(6) . ?
Co3 N11 1.948(7) . ?
Co3 N10 1.961(7) . ?
Co3 N9 1.937(6) . ?
Co1 O29 1.889(5) . ?
Co1 O28 1.917(5) . ?
Co1 N2 1.960(7) . ?
Co1 N3 1.936(6) . ?
Co1 N4 1.947(7) . ?
Co1 N1 1.961(7) . ?
O40 C7 1.291(9) . ?
O29 C2 1.272(8) . ?
O33 C4 1.277(9) . ?
O37 C6 1.270(9) . ?
O32 C3 1.279(9) . ?
O42 C7 1.226(8) . ?
O41 C8 1.300(8) . ?
O36 C5 1.283(10) . ?
O28 C1 1.279(9) . ?
O43 C8 1.222(9) . ?
O31 C2 1.240(9) . ?
O35 C4 1.220(9) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 H5C 0.8900 . ?
O34 C3 1.239(9) . ?
N12 H12A 0.8900 . ?
N12 H12B 0.8900 . ?
N12 H12C 0.8900 . ?
O38 C5 1.217(10) . ?
N16 H16A 0.8900 . ?
N16 H16B 0.8900 . ?
N16 H16C 0.8900 . ?
N14 H14A 0.8900 . ?
N14 H14B 0.8900 . ?
N14 H14C 0.8900 . ?
O39 C6 1.227(10) . ?
O30 C1 1.233(9) . ?
O27 H27A 0.8802 . ?
O27 H27B 0.8807 . ?
N15 H15A 0.8900 . ?
N15 H15B 0.8900 . ?
N15 H15C 0.8900 . ?
N11 H11A 0.8900 . ?
N11 H11B 0.8900 . ?
N11 H11C 0.8900 . ?
N10 H10A 0.8900 . ?
N10 H10B 0.8900 . ?
N10 H10C 0.8900 . ?
N8 H8A 0.8900 . ?
N8 H8B 0.8900 . ?
N8 H8C 0.8900 . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 H6C 0.8900 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N13 H13A 0.8900 . ?
N13 H13B 0.8900 . ?
N13 H13C 0.8900 . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
N7 H7C 0.8900 . ?
N9 H9A 0.8900 . ?
N9 H9B 0.8900 . ?
N9 H9C 0.8900 . ?
C7 C8 1.536(9) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C2 C1 1.536(10) . ?
C4 C3 1.541(9) . ?
C6 C5 1.548(11) . ?

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
O18 Mo6 O18 76.53(19) . 2_666 ?
O18 Mo6 O16 73.93(18) . . ?
O16 Mo6 O18 80.91(18) . 2_666 ?
O20 Mo6 O18 142.0(2) . . ?
O20 Mo6 O18 76.03(18) . 2_666 ?
O20 Mo6 O16 76.17(19) . . ?
O21 Mo6 O18 97.7(2) . . ?
O21 Mo6 O18 77.4(2) . 2_666 ?
O21 Mo6 O16 158.1(2) . . ?
O21 Mo6 O20 101.5(2) . . ?
O19 Mo6 O18 101.7(2) . . ?
O19 Mo6 O18 177.8(2) . 2_666 ?
O19 Mo6 O16 97.4(2) . . ?
O19 Mo6 O20 104.9(2) . . ?
O19 Mo6 O21 104.2(2) . . ?
O11 Mo4 Mo3 35.95(14) . . ?
O11 Mo4 O5 78.59(18) . 2_675 ?
O11 Mo4 O5 77.51(18) . . ?
O4 Mo4 Mo3 124.36(14) . . ?
O4 Mo4 O11 149.9(2) . . ?
O4 Mo4 O5 79.19(18) . . ?
O4 Mo4 O5 77.54(18) . 2_675 ?
O10 Mo4 Mo3 133.03(16) . . ?
O10 Mo4 O11 97.1(2) . . ?
O10 Mo4 O4 97.4(2) . . ?
O10 Mo4 O5 81.6(2) . 2_675 ?
O10 Mo4 O5 157.9(2) . . ?
O5 Mo4 Mo3 45.18(12) . . ?
O5 Mo4 Mo3 87.01(11) 2_675 . ?
O5 Mo4 O5 76.37(18) . 2_675 ?
O9 Mo4 Mo3 87.84(19) . . ?
O9 Mo4 O11 98.9(2) . . ?
O9 Mo4 O4 103.0(2) . . ?
O9 Mo4 O10 104.2(3) . . ?
O9 Mo4 O5 174.0(2) . 2_675 ?
O9 Mo4 O5 97.9(2) . . ?
O18 Mo5 O21 70.52(17) . 2_666 ?
O16 Mo5 O18 72.72(18) . . ?
O16 Mo5 O21 79.70(19) . 2_666 ?
O17 Mo5 O18 73.70(18) . . ?
O17 Mo5 O16 144.9(2) . . ?
O17 Mo5 O21 79.8(2) . 2_666 ?
O15 Mo5 O18 154.2(2) . . ?
O15 Mo5 O16 102.5(2) . . ?
O15 Mo5 O21 83.7(2) . 2_666 ?
O15 Mo5 O17 103.2(2) . . ?
O15 Mo5 O14 104.8(3) . . ?
O14 Mo5 O18 100.9(3) . . ?
O14 Mo5 O16 97.7(3) . . ?
O14 Mo5 O21 171.5(3) . 2_666 ?
O14 Mo5 O17 98.3(3) . . ?
O11 Mo3 Mo4 35.49(13) . . ?
O11 Mo3 O4 71.50(18) . 2_675 ?
O11 Mo3 O5 74.75(17) . . ?
O4 Mo3 Mo4 79.01(11) 2_675 . ?
O5 Mo3 Mo4 42.72(12) . . ?
O5 Mo3 O4 71.67(16) . 2_675 ?
O8 Mo3 Mo4 120.66(14) . . ?
O8 Mo3 O11 146.7(2) . . ?
O8 Mo3 O4 82.2(2) . 2_675 ?
O8 Mo3 O5 77.95(19) . . ?
O13 Mo3 Mo4 87.76(19) . . ?
O13 Mo3 O11 99.5(2) . . ?
O13 Mo3 O4 166.4(2) . 2_675 ?
O13 Mo3 O5 96.3(2) . . ?
O13 Mo3 O8 102.0(3) . . ?
O13 Mo3 O12 106.0(3) . . ?
O12 Mo3 Mo4 134.7(2) . . ?
O12 Mo3 O11 99.2(2) . . ?
O12 Mo3 O4 86.0(2) . 2_675 ?
O12 Mo3 O5 157.6(2) . . ?
O12 Mo3 O8 98.8(2) . . ?
O18 Mo7 O20 72.47(16) . 2_666 ?
O24 Mo7 O18 83.84(19) . . ?
O24 Mo7 O20 74.0(2) . 2_666 ?
O17 Mo7 O18 73.65(18) . . ?
O17 Mo7 O24 151.8(2) . . ?
O17 Mo7 O20 83.0(2) . 2_666 ?
O22 Mo7 O18 93.4(2) . . ?
O22 Mo7 O24 98.3(3) . . ?
O22 Mo7 O20 164.3(2) . 2_666 ?
O22 Mo7 O17 99.8(3) . . ?
O22 Mo7 O23 105.2(3) . . ?
O23 Mo7 O18 160.4(3) . . ?
O23 Mo7 O24 99.4(3) . . ?
O23 Mo7 O20 89.7(3) . 2_666 ?
O23 Mo7 O17 96.6(3) . . ?
O3 Mo2 O10 78.2(2) . 2_675 ?
O3 Mo2 O5 74.23(17) . . ?
O3 Mo2 O8 144.1(2) . . ?
O10 Mo2 O5 70.09(16) 2_675 . ?
O8 Mo2 O10 77.7(2) . 2_675 ?
O8 Mo2 O5 72.65(18) . . ?
O7 Mo2 O3 99.8(2) . . ?
O7 Mo2 O10 167.7(2) . 2_675 ?
O7 Mo2 O5 97.7(2) . . ?
O7 Mo2 O8 98.1(2) . . ?
O6 Mo2 O3 103.4(3) . . ?
O6 Mo2 O10 87.6(2) . 2_675 ?
O6 Mo2 O5 157.6(2) . . ?
O6 Mo2 O8 101.8(3) . . ?
O6 Mo2 O7 104.6(3) . . ?
O11 Mo1 O5 72.11(16) 2_675 . ?
O4 Mo1 O11 71.72(18) . 2_675 ?
O4 Mo1 O5 73.51(17) . . ?
O3 Mo1 O11 84.01(19) . 2_675 ?
O3 Mo1 O4 146.46(19) . . ?
O3 Mo1 O5 77.26(18) . . ?
O1 Mo1 O11 88.8(2) . 2_675 ?
O1 Mo1 O4 100.4(2) . . ?
O1 Mo1 O3 102.0(2) . . ?
O1 Mo1 O5 160.9(2) . . ?
O2 Mo1 O11 164.0(2) . 2_675 ?
O2 Mo1 O4 97.0(2) . . ?
O2 Mo1 O3 101.2(3) . . ?
O2 Mo1 O5 94.1(2) . . ?
O2 Mo1 O1 104.7(3) . . ?
O16 Mo8 O20 69.88(17) 2_666 2_666 ?
O16 Mo8 O27 78.6(3) 2_666 . ?
O24 Mo8 O16 89.4(2) . 2_666 ?
O24 Mo8 O20 76.3(2) . 2_666 ?
O24 Mo8 O27 159.8(3) . . ?
O26 Mo8 O16 92.9(2) . 2_666 ?
O26 Mo8 O24 101.8(3) . . ?
O26 Mo8 O20 162.6(2) . 2_666 ?
O26 Mo8 O27 95.1(3) . . ?
O26 Mo8 O25 105.1(3) . . ?
O27 Mo8 O20 84.3(3) . 2_666 ?
O25 Mo8 O16 156.8(3) . 2_666 ?
O25 Mo8 O24 100.9(3) . . ?
O25 Mo8 O20 92.2(3) . 2_666 ?
O25 Mo8 O27 85.2(4) . . ?
O40 Co4 O41 85.8(2) . . ?
O40 Co4 N16 176.1(3) . . ?
O40 Co4 N14 90.9(3) . . ?
O40 Co4 N15 87.7(2) . . ?
O40 Co4 N13 90.7(3) . . ?
O41 Co4 N16 90.3(3) . . ?
O41 Co4 N14 176.6(3) . . ?
O41 Co4 N15 89.1(3) . . ?
O41 Co4 N13 90.6(3) . . ?
N16 Co4 N14 93.0(3) . . ?
N16 Co4 N15 92.4(3) . . ?
N16 Co4 N13 89.3(3) . . ?
N15 Co4 N14 90.1(3) . . ?
N13 Co4 N14 90.1(3) . . ?
N13 Co4 N15 178.3(3) . . ?
O33 Co2 N8 92.2(3) . . ?
O33 Co2 N6 173.5(3) . . ?
O33 Co2 N7 88.9(3) . . ?
O32 Co2 O33 84.9(2) . . ?
O32 Co2 N5 92.3(3) . . ?
O32 Co2 N8 177.1(3) . . ?
O32 Co2 N6 88.6(3) . . ?
O32 Co2 N7 89.6(3) . . ?
N5 Co2 O33 90.7(2) . . ?
N5 Co2 N8 87.2(3) . . ?
N5 Co2 N6 89.4(3) . . ?
N5 Co2 N7 177.9(3) . . ?
N8 Co2 N7 90.8(3) . . ?
N6 Co2 N8 94.3(3) . . ?
N6 Co2 N7 91.2(3) . . ?
O37 Co3 N12 91.7(2) . . ?
O37 Co3 N11 89.6(3) . . ?
O37 Co3 N10 87.9(3) . . ?
O37 Co3 N9 174.2(3) . . ?
O36 Co3 O37 85.3(2) . . ?
O36 Co3 N12 176.6(3) . . ?
O36 Co3 N11 90.5(3) . . ?
O36 Co3 N10 91.0(3) . . ?
O36 Co3 N9 88.9(3) . . ?
N12 Co3 N11 87.8(3) . . ?
N12 Co3 N10 90.6(3) . . ?
N12 Co3 N9 94.1(3) . . ?
N11 Co3 N10 176.9(3) . . ?
N9 Co3 N11 91.2(3) . . ?
N9 Co3 N10 91.5(3) . . ?
O29 Co1 O28 85.5(2) . . ?
O29 Co1 N2 89.9(3) . . ?
O29 Co1 N3 89.3(3) . . ?
O29 Co1 N4 177.1(3) . . ?
O29 Co1 N1 89.3(3) . . ?
O28 Co1 N2 88.0(3) . . ?
O28 Co1 N3 174.7(3) . . ?
O28 Co1 N4 91.6(3) . . ?
O28 Co1 N1 90.3(3) . . ?
N2 Co1 N1 178.1(3) . . ?
N3 Co1 N2 90.9(3) . . ?
N3 Co1 N4 93.6(3) . . ?
N3 Co1 N1 90.8(3) . . ?
N4 Co1 N2 89.6(3) . . ?
N4 Co1 N1 91.1(3) . . ?
Mo6 O18 Mo6 103.47(19) . 2_666 ?
Mo6 O18 Mo5 102.30(19) . . ?
Mo6 O18 Mo7 151.4(2) . . ?
Mo5 O18 Mo6 96.93(17) . 2_666 ?
Mo7 O18 Mo6 98.07(17) . 2_666 ?
Mo7 O18 Mo5 93.36(17) . . ?
Mo5 O16 Mo6 105.9(2) . . ?
Mo5 O16 Mo8 148.8(3) . 2_666 ?
Mo8 O16 Mo6 105.3(2) 2_666 . ?
Mo4 O11 Mo3 108.6(2) . . ?
Mo4 O11 Mo1 109.9(2) . 2_675 ?
Mo3 O11 Mo1 105.2(2) . 2_675 ?
Mo8 O24 Mo7 115.9(3) . . ?
C7 O40 Co4 113.3(4) . . ?
Mo6 O20 Mo7 112.4(2) . 2_666 ?
Mo6 O20 Mo8 108.0(2) . 2_666 ?
Mo8 O20 Mo7 90.22(17) 2_666 2_666 ?
Mo6 O21 Mo5 114.9(2) . 2_666 ?
Mo5 O17 Mo7 113.6(2) . . ?
C2 O29 Co1 113.2(4) . . ?
C4 O33 Co2 113.2(4) . . ?
Mo4 O4 Mo3 109.5(2) . 2_675 ?
Mo4 O4 Mo1 109.9(2) . . ?
Mo1 O4 Mo3 103.2(2) . 2_675 ?
Mo1 O3 Mo2 118.0(2) . . ?
Mo4 O10 Mo2 117.4(2) . 2_675 ?
C6 O37 Co3 113.1(5) . . ?
C3 O32 Co2 114.0(4) . . ?
C8 O41 Co4 112.5(4) . . ?
Mo4 O5 Mo4 103.64(18) . 2_675 ?
Mo4 O5 Mo3 92.10(17) . . ?
Mo4 O5 Mo2 90.96(16) 2_675 . ?
Mo4 O5 Mo2 165.3(2) . . ?
Mo4 O5 Mo1 90.99(16) . . ?
Mo3 O5 Mo4 98.74(16) . 2_675 ?
Mo3 O5 Mo2 87.11(15) . . ?
Mo3 O5 Mo1 163.2(2) . . ?
Mo1 O5 Mo4 96.60(16) . 2_675 ?
Mo1 O5 Mo2 85.73(15) . . ?
Mo3 O8 Mo2 116.5(2) . . ?
C5 O36 Co3 113.3(5) . . ?
C1 O28 Co1 112.4(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 . . ?
Co3 N12 H12A 109.5 . . ?
Co3 N12 H12B 109.5 . . ?
Co3 N12 H12C 109.5 . . ?
H12A N12 H12B 109.5 . . ?
H12A N12 H12C 109.5 . . ?
H12B N12 H12C 109.5 . . ?
Co4 N16 H16A 109.5 . . ?
Co4 N16 H16B 109.5 . . ?
Co4 N16 H16C 109.5 . . ?
H16A N16 H16B 109.5 . . ?
H16A N16 H16C 109.5 . . ?
H16B N16 H16C 109.5 . . ?
Co4 N14 H14A 109.5 . . ?
Co4 N14 H14B 109.5 . . ?
Co4 N14 H14C 109.5 . . ?
H14A N14 H14B 109.5 . . ?
H14A N14 H14C 109.5 . . ?
H14B N14 H14C 109.5 . . ?
Mo8 O27 H27A 111.6 . . ?
Mo8 O27 H27B 110.8 . . ?
H27A O27 H27B 102.8 . . ?
Co4 N15 H15A 109.5 . . ?
Co4 N15 H15B 109.5 . . ?
Co4 N15 H15C 109.5 . . ?
H15A N15 H15B 109.5 . . ?
H15A N15 H15C 109.5 . . ?
H15B N15 H15C 109.5 . . ?
Co3 N11 H11A 109.5 . . ?
Co3 N11 H11B 109.5 . . ?
Co3 N11 H11C 109.5 . . ?
H11A N11 H11B 109.5 . . ?
H11A N11 H11C 109.5 . . ?
H11B N11 H11C 109.5 . . ?
Co3 N10 H10A 109.5 . . ?
Co3 N10 H10B 109.5 . . ?
Co3 N10 H10C 109.5 . . ?
H10A N10 H10B 109.5 . . ?
H10A N10 H10C 109.5 . . ?
H10B N10 H10C 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 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 . . ?
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 . . ?
Co4 N13 H13A 109.5 . . ?
Co4 N13 H13B 109.5 . . ?
Co4 N13 H13C 109.5 . . ?
H13A N13 H13B 109.5 . . ?
H13A N13 H13C 109.5 . . ?
H13B N13 H13C 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 . . ?
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 . . ?
Co3 N9 H9A 109.5 . . ?
Co3 N9 H9B 109.5 . . ?
Co3 N9 H9C 109.5 . . ?
H9A N9 H9B 109.5 . . ?
H9A N9 H9C 109.5 . . ?
H9B N9 H9C 109.5 . . ?
O40 C7 C8 114.4(6) . . ?
O42 C7 O40 125.5(6) . . ?
O42 C7 C8 120.1(6) . . ?
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 . . ?
O29 C2 C1 114.6(6) . . ?
O31 C2 O29 124.5(7) . . ?
O31 C2 C1 120.8(6) . . ?
O28 C1 C2 113.8(6) . . ?
O30 C1 O28 124.8(7) . . ?
O30 C1 C2 121.3(7) . . ?
O33 C4 C3 114.0(6) . . ?
O35 C4 O33 125.7(7) . . ?
O35 C4 C3 120.2(7) . . ?
O32 C3 C4 113.9(6) . . ?
O34 C3 O32 126.3(6) . . ?
O34 C3 C4 119.8(6) . . ?
O37 C6 C5 114.5(7) . . ?
O39 C6 O37 126.2(8) . . ?
O39 C6 C5 119.3(7) . . ?
O36 C5 C6 113.8(7) . . ?
O38 C5 O36 124.9(8) . . ?
O38 C5 C6 121.3(8) . . ?
O41 C8 C7 114.1(6) . . ?
O43 C8 O41 124.3(6) . . ?
O43 C8 C7 121.5(6) . . ?

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 O10 Mo2 77.5(3) . . . 2_675 ?
Co4 O40 C7 O42 176.9(6) . . . . ?
Co4 O40 C7 C8 -1.4(7) . . . . ?
Co4 O41 C8 O43 -179.2(6) . . . . ?
Co4 O41 C8 C7 -0.2(8) . . . . ?
Co2 O33 C4 O35 -178.8(7) . . . . ?
Co2 O33 C4 C3 -0.3(8) . . . . ?
Co2 O32 C3 O34 -178.9(7) . . . . ?
Co2 O32 C3 C4 0.9(8) . . . . ?
Co3 O37 C6 O39 -179.8(7) . . . . ?
Co3 O37 C6 C5 -1.1(8) . . . . ?
Co3 O36 C5 O38 -178.6(7) . . . . ?
Co3 O36 C5 C6 -1.9(8) . . . . ?
Co1 O29 C2 O31 -178.0(6) . . . . ?
Co1 O29 C2 C1 3.4(8) . . . . ?
Co1 O28 C1 O30 172.6(7) . . . . ?
Co1 O28 C1 C2 -6.3(8) . . . . ?
O18 Mo6 O20 Mo7 -52.9(4) . . . 2_666 ?
O18 Mo6 O20 Mo7 -7.91(19) 2_666 . . 2_666 ?
O18 Mo6 O20 Mo8 90.1(2) 2_666 . . 2_666 ?
O18 Mo6 O20 Mo8 45.1(4) . . . 2_666 ?
O18 Mo6 O21 Mo5 3.36(19) 2_666 . . 2_666 ?
O18 Mo6 O21 Mo5 77.6(2) . . . 2_666 ?
O16 Mo6 O20 Mo7 -91.8(2) . . . 2_666 ?
O16 Mo6 O20 Mo8 6.2(2) . . . 2_666 ?
O16 Mo6 O21 Mo5 12.0(7) . . . 2_666 ?
O16 Mo8 O24 Mo7 86.2(3) 2_666 . . . ?
O11 Mo4 O10 Mo2 76.9(3) . . . 2_675 ?
O40 C7 C8 O41 1.1(9) . . . . ?
O40 C7 C8 O43 -179.9(7) . . . . ?
O20 Mo6 O21 Mo5 -69.3(3) . . . 2_666 ?
O20 Mo8 O24 Mo7 16.8(2) 2_666 . . . ?
O21 Mo6 O20 Mo7 65.9(3) . . . 2_666 ?
O21 Mo6 O20 Mo8 163.8(2) . . . 2_666 ?
O29 C2 C1 O28 2.0(9) . . . . ?
O29 C2 C1 O30 -176.9(7) . . . . ?
O33 Co2 O32 C3 -0.8(5) . . . . ?
O33 C4 C3 O32 -0.4(9) . . . . ?
O33 C4 C3 O34 179.4(7) . . . . ?
O4 Mo4 O10 Mo2 -76.6(3) . . . 2_675 ?
O37 C6 C5 O36 2.0(10) . . . . ?
O37 C6 C5 O38 178.9(8) . . . . ?
O42 C7 C8 O41 -177.3(7) . . . . ?
O42 C7 C8 O43 1.7(11) . . . . ?
O5 Mo4 O10 Mo2 2.8(7) . . . 2_675 ?
O5 Mo4 O10 Mo2 -0.4(2) 2_675 . . 2_675 ?
O19 Mo6 O20 Mo7 174.1(2) . . . 2_666 ?
O19 Mo6 O20 Mo8 -87.9(3) . . . 2_666 ?
O19 Mo6 O21 Mo5 -178.1(2) . . . 2_666 ?
O28 Co1 O29 C2 -5.5(5) . . . . ?
O31 C2 C1 O28 -176.6(7) . . . . ?
O31 C2 C1 O30 4.5(11) . . . . ?
O9 Mo4 O10 Mo2 178.0(3) . . . 2_675 ?
O35 C4 C3 O32 178.2(7) . . . . ?
O35 C4 C3 O34 -1.9(12) . . . . ?
N5 Co2 O32 C3 -91.3(5) . . . . ?
O26 Mo8 O24 Mo7 179.1(3) . . . . ?
O39 C6 C5 O36 -179.1(8) . . . . ?
O39 C6 C5 O38 -2.3(12) . . . . ?
O27 Mo8 O24 Mo7 33.0(10) . . . . ?
O25 Mo8 O24 Mo7 -72.8(4) . . . . ?
N6 Co2 O32 C3 179.3(5) . . . . ?
N2 Co1 O29 C2 82.5(5) . . . . ?
N3 Co1 O29 C2 173.4(5) . . . . ?
N7 Co2 O32 C3 88.1(5) . . . . ?
N1 Co1 O29 C2 -95.8(5) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.323
_oxdiff_exptl_absorpt_empirical_full_min 0.632
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_13
_database_code_depnum_ccdc_archive 'CCDC 2404589'
loop_
_audit_author_name
_audit_author_address
'Dino Kuzman'
;University of Zagreb
Croatia
;
_audit_update_record             
;
2024-11-22 deposited with the CCDC.	2025-01-10 downloaded from the CCDC.
;
_audit_creation_date             2024-10-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Mo2 Na2.5 O38 V7, C6 H24 Co N6, 4(O), Na0.5 O3'
_chemical_formula_sum            'C6 H24 Co Mo2 N6 Na3 O45 V7'
_chemical_formula_weight         1576.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O V Co Mo Na'
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'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1225(2)
_cell_length_b                   13.4878(2)
_cell_length_c                   14.4274(2)
_cell_angle_alpha                92.9430(10)
_cell_angle_beta                 97.9090(10)
_cell_angle_gamma                91.0120(10)
_cell_volume                     2332.71(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19670
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      79.2530
_cell_measurement_theta_min      3.1120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    19.616
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1534
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36368
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.008
_diffrn_reflns_theta_min         3.282
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -70.00   0.50    0.31    --  -47.74-131.00  67.00   96
  2  ω    -87.00 -62.00   0.50    0.31    --  -47.74 140.00 -47.00   50
  3  ω    -72.00 -46.00   0.50    0.31    --  -47.74 131.00 138.00   52
  4  ω   -104.00 -63.00   0.50    0.31    --  -47.74-140.00-106.00   82
  5  ω     38.00  98.00   0.50    0.31    --   47.74-131.00  67.00  120
  6  ω     52.00  96.00   0.50    0.31    --   47.74-140.00-106.00   88
  7  ω    -83.00 -58.00   0.50    1.26    --  -91.75 140.00 -47.00   50
  8  ω   -128.00-102.00   0.50    1.26    --  -91.75-131.00  67.00   52
  9  ω   -134.00-109.00   0.50    1.26    --  -91.75-140.00-106.00   50
 10  ω    -80.00 -55.00   0.50    1.26    --  -91.75 131.00 138.00   50
 11  ω     81.00 115.00   0.50    1.26    --  113.25-131.00  67.00   68
 12  ω    105.00 130.00   0.50    1.26    --  113.25 140.00 -47.00   50
 13  ω     81.00 122.00   0.50    1.26    --  113.25-140.00-106.00   82
 14  ω    118.00 144.00   0.50    1.26    --  113.25 131.00 138.00   52
 15  ω   -117.00 -90.00   0.50    0.31    --  -47.74 -77.00  90.00   54
 16  ω   -119.00 -92.00   0.50    0.31    --  -47.74 -77.00-120.00   54
 17  ω   -119.00 -90.00   0.50    0.31    --  -47.74 -77.00-180.00   58
 18  ω   -114.00 -88.00   0.50    0.31    --  -47.74 -77.00  30.00   52
 19  ω   -117.00 -88.00   0.50    0.31    --  -47.74 -77.00 150.00   58
 20  ω    -20.00  27.00   0.50    0.31    --  -47.74  19.00 120.00   94
 21  ω    -26.00  26.00   0.50    0.31    --   47.74 -19.00 -30.00  104
 22  ω     35.00  78.00   0.50    0.31    --   47.74-125.00-180.00   86
 23  ω     90.00 119.00   0.50    0.31    --   47.74  77.00 -60.00   58
 24  ω   -162.00 -98.00   0.50    1.26    --  -91.75 -45.00 120.00  128
 25  ω    145.00 171.00   0.50    1.26    --  113.25  61.00  30.00   52
 26  ω    138.00 164.00   0.50    1.26    --  113.25  30.00  90.00   52
 27  ω     77.00 111.00   0.50    1.26    --  113.25-125.00-150.00   68
 28  ω     51.00  96.00   0.50    1.26    --  113.25 -95.00  60.00   90
 29  ω    133.00 176.00   0.50    1.26    --  113.25  30.00-120.00   86
 30  ω     98.00 143.00   0.50    1.26    --  113.25  61.00  30.00   90
 31  ω     42.00  71.00   0.50    1.26    --  113.25 -61.00-150.00   58
 32  ω     64.00 107.00   0.50    1.26    --  113.25-103.00 -77.11   86
 33  ω     99.00 155.00   0.50    1.26    --  113.25  61.00 120.00  112
 34  ω     42.00 104.00   0.50    1.26    --  113.25 -77.00  90.00  124
 35  ω     45.00  81.00   0.50    1.26    --  113.25-125.00   0.00   72
 36  ω     86.00 111.00   0.50    1.26    --  113.25-125.00   0.00   50
 37  ω    105.00 176.00   0.50    1.26    --  113.25  45.00-150.00  142
 38  ω    107.00 135.00   0.50    1.26    --  113.25  30.00  90.00   56
 39  ω     74.00 111.00   0.50    1.26    --  113.25-125.00 150.00   74
 40  ω     43.00  68.00   0.50    1.26    --  113.25 -61.00  60.00   50
 41  ω     45.00 109.00   0.50    1.26    --  113.25-125.00-180.00  128
 42  ω     85.00 111.00   0.50    1.26    --  113.25-125.00 -90.00   52
 43  ω     46.00 102.00   0.50    1.26    --  113.25 -77.00-150.00  112
 44  ω     65.00 108.00   0.50    1.26    --  113.25-125.00 120.00   86
 45  ω     42.00  70.00   0.50    1.26    --  113.25 -61.00 -60.00   56
 46  ω    122.00 153.00   0.50    1.26    --  113.25 125.00  60.00   62
 47  ω     51.00 108.00   0.50    1.26    --  113.25-125.00  30.00  114
 48  ω    101.00 175.00   0.50    1.26    --  113.25  45.00-180.00  148
 49  ω    111.00 136.00   0.50    1.26    --  113.25 125.00 120.00   50
 50  ω     45.00 100.00   0.50    1.26    --  113.25 -77.00   0.00  110
 51  ω    126.00 174.00   0.50    1.26    --  113.25  45.00 -90.00   96
 52  ω    122.00 165.00   0.50    1.26    --  113.25  45.00 -30.00   86
 53  ω    103.00 175.00   0.50    1.26    --  113.25  45.00 -60.00  144
 54  ω     50.00  80.00   0.50    1.26    --  113.25 -95.00-180.00   60
 55  ω     42.00  71.00   0.50    1.26    --  113.25 -61.00-120.00   58
 56  ω     79.00 104.00   0.50    1.26    --  113.25 -95.00 -90.00   50
 57  ω     80.00 105.00   0.50    1.26    --  113.25 -95.00 -30.00   50
 58  ω    105.00 130.00   0.50    1.26    --  113.25  61.00 150.00   50
 59  ω    133.00 178.00   0.50    1.26    --  113.25  61.00 150.00   90
 60  ω     46.00  71.00   0.50    1.26    --  113.25 -61.00  90.00   50
 61  ω    129.00 155.00   0.50    1.26    --  113.25  15.00 -90.00   52
 62  ω     52.00  87.00   0.50    1.26    --  113.25 -77.00-180.00   70
 63  ω     58.00  99.00   0.50    1.26    --  113.25 -95.00 -60.00   82
 64  ω     45.00  70.00   0.50    1.26    --  113.25 -61.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0033383000
_diffrn_orient_matrix_UB_12      -0.1097379000
_diffrn_orient_matrix_UB_13      0.0245365000
_diffrn_orient_matrix_UB_21      -0.0146816000
_diffrn_orient_matrix_UB_22      -0.0321349000
_diffrn_orient_matrix_UB_23      -0.1050778000
_diffrn_orient_matrix_UB_31      0.1274571000
_diffrn_orient_matrix_UB_32      -0.0036961000
_diffrn_orient_matrix_UB_33      0.0036191000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8908
_reflns_number_total             9832
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.105a 64-bit (release 11-01-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_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)'
_refine_diff_density_max         5.878
_refine_diff_density_min         -1.865
_refine_diff_density_rms         0.249
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         9832
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0751
_refine_ls_restrained_S_all      1.058
_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)+(0.1451P)²+16.3019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2170
_refine_ls_wR_factor_ref         0.2225
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N014(H01A,H01B), N016(H01C,H01D), N017(H01E,H01F), N018(H01G,H01H), N019(H01I,
 H01J), N01A(H01K,H01L), C01E(H01M,H01N), C01G(H01O,H01P), C01H(H01Q,H01R),
 C01I(H01S,H01T), C01J(H01U,H01V), C01K(H01W,H01X)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mo01 Mo 0.90473(4) 0.74165(4) 0.90520(4) 0.02153(16) Uani 1 1 d . . . . .
Mo02 Mo 0.69918(4) 1.00802(4) 0.82957(4) 0.02373(17) Uani 1 1 d . . . . .
V03 V 0.89328(6) 0.67276(5) 0.68488(5) 0.00158(18) Uani 1 1 d . . . . .
V04 V 0.68190(7) 0.93780(7) 0.60951(6) 0.0104(2) Uani 1 1 d . . . . .
V05 V 0.69509(8) 0.84377(8) 0.97992(7) 0.0164(2) Uani 1 1 d . . . . .
Co06 Co 0.70783(8) 1.07165(8) 1.27844(7) 0.0205(2) Uani 1 1 d . . . . .
V07 V 0.67658(8) 0.76859(8) 0.75460(7) 0.0171(2) Uani 1 1 d . . . . .
V08 V 0.90771(8) 0.90824(8) 0.75826(7) 0.0177(2) Uani 1 1 d . . . . .
V1 V 0.89495(9) 0.84524(9) 0.54737(8) 0.0231(3) Uani 1 1 d . . . . .
V00A V 0.68241(10) 0.71785(10) 0.54416(8) 0.0292(3) Uani 1 1 d . . . . .
Na00 Na 1.000000 1.000000 1.000000 0.087(3) Uani 1 2 d S . P . .
O00C O 0.6183(4) 0.8966(3) 0.7201(3) 0.0208(9) Uani 1 1 d . . . . .
O00D O 0.9660(4) 0.7781(3) 0.7885(3) 0.0201(9) Uani 1 1 d . . . . .
O00E O 0.7916(4) 1.0014(3) 0.7228(3) 0.0212(9) Uani 1 1 d . . . . .
O00F O 0.9755(4) 0.9191(4) 0.6602(3) 0.0233(9) Uani 1 1 d . . . . .
O00G O 0.7907(4) 0.8105(3) 0.6586(3) 0.0207(9) Uani 1 1 d . . . . .
O00H O 0.7922(4) 0.8632(3) 0.8425(3) 0.0199(9) Uani 1 1 d . . . . .
O00I O 0.7839(4) 0.7296(4) 0.9719(3) 0.0267(10) Uani 1 1 d . . . . .
O00J O 0.6031(4) 0.7505(4) 0.8407(4) 0.0290(10) Uani 1 1 d . . . . .
O00K O 0.6177(4) 0.9427(4) 0.9100(4) 0.0289(10) Uani 1 1 d . . . . .
O00L O 0.9704(4) 0.7329(4) 0.6029(3) 0.0269(10) Uani 1 1 d . . . . .
O00M O 0.7969(4) 0.9511(4) 0.5390(3) 0.0282(10) Uani 1 1 d . . . . .
O00N O 0.7920(4) 0.6753(3) 0.7846(3) 0.0211(9) Uani 1 1 d . . . . .
Na1 Na 1.0390(4) 0.4104(4) 0.7707(4) 0.0650(11) Uani 1 1 d . . . . .
O00P O 0.7910(4) 0.7599(4) 0.4779(3) 0.0304(11) Uani 1 1 d . . . . .
O00Q O 0.6102(4) 0.8407(4) 0.5345(4) 0.0295(10) Uani 1 1 d . . . . .
O00R O 0.9880(4) 0.9756(3) 0.8371(3) 0.0229(9) Uani 1 1 d . . . . .
O00S O 0.7815(5) 0.6186(4) 0.6002(4) 0.0321(11) Uani 1 1 d . . . . .
O00T O 0.6077(4) 0.7022(4) 0.6578(4) 0.0282(10) Uani 1 1 d . . . . .
O00U O 0.9684(5) 0.5781(4) 0.7172(4) 0.0341(12) Uani 1 1 d . . . . .
O00V O 0.9704(5) 0.6304(4) 0.9252(4) 0.0324(11) Uani 1 1 d . . . . .
O00W O 0.9863(4) 0.8277(4) 0.9767(3) 0.0273(10) Uani 1 1 d . . . . .
O00X O 0.6026(5) 0.6486(5) 0.4690(4) 0.0437(14) Uani 1 1 d . . . . .
O00Y O 0.7842(5) 0.9175(5) 1.0518(4) 0.0394(13) Uani 1 1 d . . . . .
O00Z O 0.7989(5) 1.0733(4) 0.9057(4) 0.0323(11) Uani 1 1 d . . . . .
O010 O 0.9778(5) 0.8723(5) 0.4725(4) 0.0345(12) Uani 1 1 d . . . . .
O011 O 0.6097(4) 1.0360(4) 0.5866(4) 0.0348(12) Uani 1 1 d . . . . .
O012 O 0.6045(5) 1.0941(4) 0.7885(4) 0.0372(12) Uani 1 1 d . . . . .
O013 O 0.9082(5) 1.1616(4) 0.6794(4) 0.0429(14) Uani 1 1 d . . . . .
N014 N 0.7979(5) 1.0973(5) 1.4006(4) 0.0253(11) Uani 1 1 d . . . . .
H01A H 0.788666 1.046381 1.438044 0.030 Uiso 1 1 calc R U . . .
H01B H 0.871275 1.101987 1.393624 0.030 Uiso 1 1 calc R U . . .
Na01 Na 0.500000 0.500000 0.000000 0.104(3) Uani 1 2 d S . P . .
N016 N 0.7961(5) 1.1713(5) 1.2242(4) 0.0287(12) Uani 1 1 d . . . . .
H01C H 0.780545 1.233156 1.246291 0.034 Uiso 1 1 calc R U . . .
H01D H 0.870005 1.161225 1.241243 0.034 Uiso 1 1 calc R U . . .
N017 N 0.6087(5) 1.1728(4) 1.3207(4) 0.0254(11) Uani 1 1 d . . . . .
H01E H 0.615395 1.229124 1.289582 0.030 Uiso 1 1 calc R U . . .
H01F H 0.536671 1.150362 1.308123 0.030 Uiso 1 1 calc R U . . .
N018 N 0.6202(5) 1.0555(5) 1.1524(4) 0.0277(12) Uani 1 1 d . . . . .
H01G H 0.637895 0.997714 1.123146 0.033 Uiso 1 1 calc R U . . .
H01H H 0.546192 1.052944 1.157334 0.033 Uiso 1 1 calc R U . . .
N019 N 0.6183(5) 0.9661(5) 1.3253(4) 0.0286(12) Uani 1 1 d . . . . .
H01I H 0.631285 0.967476 1.389018 0.034 Uiso 1 1 calc R U . . .
H01J H 0.544442 0.975586 1.307534 0.034 Uiso 1 1 calc R U . . .
N01A N 0.8082(5) 0.9658(5) 1.2480(4) 0.0273(12) Uani 1 1 d . . . . .
H01K H 0.804647 0.956937 1.184685 0.033 Uiso 1 1 calc R U . . .
H01L H 0.879585 0.983444 1.272160 0.033 Uiso 1 1 calc R U . . .
O01B O 0.6018(5) 0.8086(6) 1.0462(4) 0.0478(16) Uani 1 1 d . . . . .
O01C O 1.1648(6) 0.5367(6) 0.8660(6) 0.0585(18) Uani 1 1 d . . . . .
O01D O 1.0464(9) 0.2467(7) 0.8305(5) 0.074(3) Uani 1 1 d . . . . .
C01E C 0.7689(6) 1.1633(6) 1.1190(5) 0.0329(16) Uani 1 1 d . . . . .
H01M H 0.787906 1.226470 1.092217 0.039 Uiso 1 1 calc R U . . .
H01N H 0.811396 1.109501 1.092367 0.039 Uiso 1 1 calc R U . . .
O01F O 0.8728(8) 0.3624(6) 0.6638(7) 0.069(2) Uani 1 1 d . . . . .
C01G C 0.6386(6) 1.1950(6) 1.4230(5) 0.0309(15) Uani 1 1 d . . . . .
H01O H 0.603792 1.144731 1.458232 0.037 Uiso 1 1 calc R U . . .
H01P H 0.611638 1.261173 1.440799 0.037 Uiso 1 1 calc R U . . .
C01H C 0.7760(7) 0.8718(6) 1.2874(6) 0.0344(16) Uani 1 1 d . . . . .
H01Q H 0.813313 0.868427 1.352585 0.041 Uiso 1 1 calc R U . . .
H01R H 0.799080 0.814295 1.249747 0.041 Uiso 1 1 calc R U . . .
C01I C 0.6456(6) 1.1408(6) 1.0973(5) 0.0328(16) Uani 1 1 d . . . . .
H01S H 0.603133 1.199326 1.114602 0.039 Uiso 1 1 calc R U . . .
H01T H 0.624799 1.123933 1.029453 0.039 Uiso 1 1 calc R U . . .
C01J C 0.6506(6) 0.8687(6) 1.2854(6) 0.0317(15) Uani 1 1 d . . . . .
H01U H 0.613221 0.857085 1.220168 0.038 Uiso 1 1 calc R U . . .
H01V H 0.628333 0.814318 1.322938 0.038 Uiso 1 1 calc R U . . .
C01K C 0.7625(7) 1.1930(6) 1.4451(5) 0.0326(15) Uani 1 1 d . . . . .
H01W H 0.785349 1.195357 1.513813 0.039 Uiso 1 1 calc R U . . .
H01X H 0.797137 1.250609 1.419383 0.039 Uiso 1 1 calc R U . . .
O01L O 0.2964(10) 0.5175(6) 0.2157(9) 0.092(3) Uani 1 1 d . . . . .
Na2 Na 0.4660(7) 0.5895(6) 0.3341(7) 0.118(3) Uani 1 1 d . . . . .
O01N O 0.3045(8) 0.4618(7) 0.0178(9) 0.096(4) Uani 1 1 d . . . . .
O01O O 0.9269(8) 0.4272(7) 0.8977(8) 0.076(2) Uani 1 1 d . . . . .
O01P O 0.3862(13) 0.7356(8) 0.3289(9) 0.111(4) Uani 1 1 d . . . . .
O01Q O 0.7132(10) 0.3759(7) 0.2599(11) 0.120(5) Uani 1 1 d . . . . .
O01R O 0.3406(11) 0.5600(8) 0.4465(8) 0.097(4) Uani 1 1 d . . . . .
O01S O 1.0735(12) 0.5816(7) 0.5118(10) 0.112(5) Uani 1 1 d . . . . .
O01U O 1.1764(12) 0.3861(9) 0.6657(10) 0.120(5) Uani 1 1 d . . . . .
O01W O 0.4477(13) 0.6665(11) 0.0779(11) 0.122(5) Uani 1 1 d . . . . .
O01X O 0.2403(13) 0.7232(8) 0.1293(13) 0.131(5) Uani 1 1 d . . . . .
O01Y O 0.4810(11) 0.5780(9) -0.1397(10) 0.106(4) Uani 1 1 d . . . . .
O01Z O 0.6129(19) 0.6234(15) 0.2182(18) 0.198(10) Uani 1 1 d . . . . .
O2 O 0.4553(9) 0.5849(8) 0.2219(8) 0.088(3) Uiso 1 1 d . . . . .
O1 O 0.532(2) 0.4583(14) 0.3644(9) 0.207(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo01 O00D 2.011(5) . ?
Mo01 O00H 2.294(4) . ?
Mo01 O00I 1.869(5) . ?
Mo01 O00N 2.200(4) . ?
Mo01 O00V 1.730(5) . ?
Mo01 O00W 1.716(5) . ?
Mo02 V08 3.1549(11) . ?
Mo02 O00C 2.235(5) . ?
Mo02 O00E 2.025(5) . ?
Mo02 O00H 2.275(4) . ?
Mo02 O00K 1.868(5) . ?
Mo02 O00Z 1.715(5) . ?
Mo02 O012 1.717(5) . ?
V03 O00D 2.099(5) . ?
V03 O00G 2.273(4) . ?
V03 O00L 1.818(5) . ?
V03 O00N 2.016(5) . ?
V03 O00S 1.812(5) . ?
V03 O00U 1.632(5) . ?
V04 V1 3.1095(14) . ?
V04 V00A 3.0667(16) . ?
V04 O00C 1.966(5) . ?
V04 O00E 2.096(5) . ?
V04 O00G 2.266(4) . ?
V04 O00M 1.847(5) . ?
V04 O00Q 1.788(5) . ?
V04 O011 1.624(5) . ?
V05 O00H 2.464(5) . ?
V05 O00I 1.902(5) . ?
V05 O00J 2.436(6) . ?
V05 O00K 1.897(5) . ?
V05 O00Y 1.668(6) . ?
V05 O01B 1.656(6) . ?
Co06 N014 1.953(6) . ?
Co06 N016 1.962(6) . ?
Co06 N017 1.963(6) . ?
Co06 N018 1.975(6) . ?
Co06 N019 1.977(6) . ?
Co06 N01A 1.964(6) . ?
V07 V00A 3.0885(15) . ?
V07 O00C 1.939(5) . ?
V07 O00G 2.175(5) . ?
V07 O00H 2.117(5) . ?
V07 O00J 1.651(5) . ?
V07 O00N 1.918(5) . ?
V07 O00T 1.725(5) . ?
V08 V1 3.0990(15) . ?
V08 Na00 3.6580(11) . ?
V08 O00D 1.952(4) . ?
V08 O00E 1.937(5) . ?
V08 O00F 1.742(5) . ?
V08 O00G 2.234(5) . ?
V08 O00H 2.079(5) . ?
V08 O00R 1.620(5) . ?
V1 V00A 3.0652(16) . ?
V1 O00F 1.990(5) . ?
V1 O00G 2.237(5) . ?
V1 O00L 1.935(5) . ?
V1 O00M 1.873(5) . ?
V1 O00P 1.844(5) . ?
V1 O010 1.623(5) . ?
V00A O00G 2.269(5) . ?
V00A O00P 1.828(5) . ?
V00A O00Q 1.890(6) . ?
V00A O00S 1.946(6) . ?
V00A O00T 1.997(5) . ?
V00A O00X 1.600(6) . ?
Na00 O00R 2.341(5) 2_777 ?
Na00 O00R 2.341(5) . ?
Na00 O00W 2.330(5) 2_777 ?
Na00 O00W 2.330(5) . ?
Na00 O00Z 2.843(6) . ?
Na00 O00Z 2.843(6) 2_777 ?
Na1 O00U 2.551(7) . ?
Na1 O01C 2.492(10) . ?
Na1 O01D 2.410(11) . ?
Na1 O01F 2.419(10) . ?
Na1 O01O 2.431(12) . ?
Na1 O01U 2.417(11) . ?
O00X Na2 2.464(10) . ?
N014 H01A 0.9100 . ?
N014 H01B 0.9100 . ?
N014 C01K 1.507(9) . ?
Na01 O01N 2.467(10) 2_665 ?
Na01 O01N 2.467(10) . ?
Na01 O01W 2.588(15) . ?
Na01 O01W 2.588(15) 2_665 ?
Na01 O01Y 2.307(13) . ?
Na01 O01Y 2.307(13) 2_665 ?
N016 H01C 0.9100 . ?
N016 H01D 0.9100 . ?
N016 C01E 1.506(10) . ?
N017 H01E 0.9100 . ?
N017 H01F 0.9100 . ?
N017 C01G 1.483(9) . ?
N018 H01G 0.9100 . ?
N018 H01H 0.9100 . ?
N018 C01I 1.484(10) . ?
N019 H01I 0.9100 . ?
N019 H01J 0.9100 . ?
N019 C01J 1.487(10) . ?
N01A H01K 0.9100 . ?
N01A H01L 0.9100 . ?
N01A C01H 1.484(9) . ?
C01E H01M 0.9900 . ?
C01E H01N 0.9900 . ?
C01E C01I 1.506(11) . ?
C01G H01O 0.9900 . ?
C01G H01P 0.9900 . ?
C01G C01K 1.493(11) . ?
C01H H01Q 0.9900 . ?
C01H H01R 0.9900 . ?
C01H C01J 1.516(11) . ?
C01I H01S 0.9900 . ?
C01I H01T 0.9900 . ?
C01J H01U 0.9900 . ?
C01J H01V 0.9900 . ?
C01K H01W 0.9900 . ?
C01K H01X 0.9900 . ?
O01L Na2 2.623(15) . ?
Na2 O01P 2.211(14) . ?
Na2 O01R 2.412(17) . ?
Na2 O01Z 2.65(3) . ?
Na2 O2 1.604(14) . ?
Na2 O1 2.00(3) . ?

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
O00D Mo01 O00H 74.32(17) . . ?
O00D Mo01 O00N 72.58(18) . . ?
O00I Mo01 O00D 149.8(2) . . ?
O00I Mo01 O00H 79.13(19) . . ?
O00I Mo01 O00N 85.7(2) . . ?
O00N Mo01 O00H 71.55(16) . . ?
O00V Mo01 O00D 100.0(2) . . ?
O00V Mo01 O00H 163.7(2) . . ?
O00V Mo01 O00I 101.6(3) . . ?
O00V Mo01 O00N 92.2(2) . . ?
O00W Mo01 O00D 94.3(2) . . ?
O00W Mo01 O00H 91.4(2) . . ?
O00W Mo01 O00I 100.5(2) . . ?
O00W Mo01 O00N 160.6(2) . . ?
O00W Mo01 O00V 104.4(3) . . ?
O00C Mo02 V08 78.26(12) . . ?
O00C Mo02 O00H 70.97(16) . . ?
O00E Mo02 V08 36.26(13) . . ?
O00E Mo02 O00C 71.92(18) . . ?
O00E Mo02 O00H 74.30(18) . . ?
O00H Mo02 V08 41.15(12) . . ?
O00K Mo02 V08 120.60(16) . . ?
O00K Mo02 O00C 84.8(2) . . ?
O00K Mo02 O00E 149.3(2) . . ?
O00K Mo02 O00H 79.5(2) . . ?
O00Z Mo02 V08 83.19(18) . . ?
O00Z Mo02 O00C 161.3(2) . . ?
O00Z Mo02 O00E 94.4(2) . . ?
O00Z Mo02 O00H 93.3(2) . . ?
O00Z Mo02 O00K 102.7(3) . . ?
O00Z Mo02 O012 105.6(3) . . ?
O012 Mo02 V08 135.6(2) . . ?
O012 Mo02 O00C 89.6(2) . . ?
O012 Mo02 O00E 99.3(2) . . ?
O012 Mo02 O00H 160.6(2) . . ?
O012 Mo02 O00K 100.2(3) . . ?
O00D V03 O00G 75.85(17) . . ?
O00L V03 O00D 87.8(2) . . ?
O00L V03 O00G 79.5(2) . . ?
O00L V03 O00N 152.4(2) . . ?
O00N V03 O00D 74.69(18) . . ?
O00N V03 O00G 75.70(18) . . ?
O00S V03 O00D 154.9(2) . . ?
O00S V03 O00G 81.0(2) . . ?
O00S V03 O00L 97.7(2) . . ?
O00S V03 O00N 90.2(2) . . ?
O00U V03 O00D 98.3(2) . . ?
O00U V03 O00G 173.0(2) . . ?
O00U V03 O00L 104.4(3) . . ?
O00U V03 O00N 99.2(3) . . ?
O00U V03 O00S 104.0(3) . . ?
V00A V04 V1 59.51(4) . . ?
O00C V04 V1 122.73(13) . . ?
O00C V04 V00A 87.95(14) . . ?
O00C V04 O00E 76.14(18) . . ?
O00C V04 O00G 76.98(18) . . ?
O00E V04 V1 84.57(13) . . ?
O00E V04 V00A 123.49(13) . . ?
O00E V04 O00G 76.03(17) . . ?
O00G V04 V1 45.95(12) . . ?
O00G V04 V00A 47.48(12) . . ?
O00M V04 V1 33.54(16) . . ?
O00M V04 V00A 84.51(17) . . ?
O00M V04 O00C 153.2(2) . . ?
O00M V04 O00E 86.7(2) . . ?
O00M V04 O00G 79.0(2) . . ?
O00Q V04 V1 84.35(17) . . ?
O00Q V04 V00A 34.58(17) . . ?
O00Q V04 O00C 93.3(2) . . ?
O00Q V04 O00E 157.1(2) . . ?
O00Q V04 O00G 81.9(2) . . ?
O00Q V04 O00M 95.0(2) . . ?
O011 V04 V1 136.3(2) . . ?
O011 V04 V00A 139.2(2) . . ?
O011 V04 O00C 99.7(2) . . ?
O011 V04 O00E 97.2(3) . . ?
O011 V04 O00G 173.0(3) . . ?
O011 V04 O00M 102.8(3) . . ?
O011 V04 O00Q 104.7(3) . . ?
O00I V05 O00H 74.21(18) . . ?
O00I V05 O00J 76.6(2) . . ?
O00J V05 O00H 67.58(16) . . ?
O00K V05 O00H 74.13(19) . . ?
O00K V05 O00I 144.5(2) . . ?
O00K V05 O00J 76.8(2) . . ?
O00Y V05 O00H 94.7(3) . . ?
O00Y V05 O00I 99.5(3) . . ?
O00Y V05 O00J 162.3(3) . . ?
O00Y V05 O00K 98.7(3) . . ?
O01B V05 O00H 161.1(3) . . ?
O01B V05 O00I 103.0(3) . . ?
O01B V05 O00J 93.5(3) . . ?
O01B V05 O00K 101.8(3) . . ?
O01B V05 O00Y 104.2(3) . . ?
N014 Co06 N016 90.4(3) . . ?
N014 Co06 N017 85.8(2) . . ?
N014 Co06 N018 175.8(3) . . ?
N014 Co06 N019 92.6(3) . . ?
N014 Co06 N01A 90.2(3) . . ?
N016 Co06 N017 92.0(3) . . ?
N016 Co06 N018 85.7(3) . . ?
N016 Co06 N019 176.3(3) . . ?
N016 Co06 N01A 91.6(3) . . ?
N017 Co06 N018 92.8(3) . . ?
N017 Co06 N019 90.4(3) . . ?
N017 Co06 N01A 174.6(3) . . ?
N018 Co06 N019 91.4(3) . . ?
N01A Co06 N018 91.5(3) . . ?
N01A Co06 N019 86.2(3) . . ?
O00C V07 V00A 87.80(14) . . ?
O00C V07 O00G 79.76(19) . . ?
O00C V07 O00H 80.26(19) . . ?
O00G V07 V00A 47.23(12) . . ?
O00H V07 V00A 125.45(13) . . ?
O00H V07 O00G 78.23(18) . . ?
O00J V07 V00A 142.7(2) . . ?
O00J V07 O00C 97.9(2) . . ?
O00J V07 O00G 170.0(2) . . ?
O00J V07 O00H 91.8(2) . . ?
O00J V07 O00N 99.4(2) . . ?
O00J V07 O00T 105.9(3) . . ?
O00N V07 V00A 89.40(14) . . ?
O00N V07 O00C 154.9(2) . . ?
O00N V07 O00G 80.03(19) . . ?
O00N V07 O00H 81.09(18) . . ?
O00T V07 V00A 36.86(17) . . ?
O00T V07 O00C 95.8(2) . . ?
O00T V07 O00G 84.1(2) . . ?
O00T V07 O00H 162.3(2) . . ?
O00T V07 O00N 96.9(2) . . ?
Mo02 V08 Na00 73.89(2) . . ?
V1 V08 Mo02 118.72(4) . . ?
V1 V08 Na00 164.58(4) . . ?
O00D V08 Mo02 126.72(14) . . ?
O00D V08 V1 88.95(14) . . ?
O00D V08 Na00 89.68(14) . . ?
O00D V08 O00G 79.68(18) . . ?
O00D V08 O00H 80.65(19) . . ?
O00E V08 Mo02 38.21(14) . . ?
O00E V08 V1 87.49(14) . . ?
O00E V08 Na00 100.04(14) . . ?
O00E V08 O00D 154.9(2) . . ?
O00E V08 O00G 79.98(18) . . ?
O00E V08 O00H 80.80(19) . . ?
O00F V08 Mo02 134.69(16) . . ?
O00F V08 V1 36.49(16) . . ?
O00F V08 Na00 128.50(16) . . ?
O00F V08 O00D 95.3(2) . . ?
O00F V08 O00E 96.5(2) . . ?
O00F V08 O00G 82.6(2) . . ?
O00F V08 O00H 160.3(2) . . ?
O00G V08 Mo02 88.56(12) . . ?
O00G V08 V1 46.17(12) . . ?
O00G V08 Na00 148.18(12) . . ?
O00H V08 Mo02 46.09(12) . . ?
O00H V08 V1 123.87(13) . . ?
O00H V08 Na00 70.97(13) . . ?
O00H V08 O00G 77.71(18) . . ?
O00R V08 Mo02 89.10(17) . . ?
O00R V08 V1 138.18(17) . . ?
O00R V08 Na00 27.37(17) . . ?
O00R V08 O00D 98.7(2) . . ?
O00R V08 O00E 100.4(2) . . ?
O00R V08 O00F 101.7(2) . . ?
O00R V08 O00G 175.5(2) . . ?
O00R V08 O00H 97.9(2) . . ?
V08 V1 V04 63.81(3) . . ?
V00A V1 V04 59.55(4) . . ?
V00A V1 V08 93.66(4) . . ?
O00F V1 V04 85.22(14) . . ?
O00F V1 V08 31.38(13) . . ?
O00F V1 V00A 125.00(14) . . ?
O00F V1 O00G 77.44(18) . . ?
O00G V1 V04 46.73(12) . . ?
O00G V1 V08 46.09(12) . . ?
O00G V1 V00A 47.57(12) . . ?
O00L V1 V04 124.77(15) . . ?
O00L V1 V08 79.57(15) . . ?
O00L V1 V00A 84.91(16) . . ?
O00L V1 O00F 83.0(2) . . ?
O00L V1 O00G 78.05(19) . . ?
O00M V1 V04 33.01(15) . . ?
O00M V1 V08 80.48(16) . . ?
O00M V1 V00A 84.14(16) . . ?
O00M V1 O00F 86.4(2) . . ?
O00M V1 O00G 79.2(2) . . ?
O00M V1 O00L 156.5(2) . . ?
O00P V1 V04 81.87(17) . . ?
O00P V1 V08 126.85(16) . . ?
O00P V1 V00A 33.26(16) . . ?
O00P V1 O00F 158.0(2) . . ?
O00P V1 O00G 80.8(2) . . ?
O00P V1 O00L 89.9(2) . . ?
O00P V1 O00M 92.3(2) . . ?
O010 V1 V04 135.0(2) . . ?
O010 V1 V08 130.1(2) . . ?
O010 V1 V00A 136.2(2) . . ?
O010 V1 O00F 98.8(2) . . ?
O010 V1 O00G 175.9(2) . . ?
O010 V1 O00L 100.2(3) . . ?
O010 V1 O00M 102.1(3) . . ?
O010 V1 O00P 102.9(3) . . ?
V04 V00A V07 62.23(3) . . ?
V1 V00A V04 60.94(4) . . ?
V1 V00A V07 91.45(4) . . ?
O00G V00A V04 47.42(11) . . ?
O00G V00A V07 44.75(12) . . ?
O00G V00A V1 46.71(12) . . ?
O00P V00A V04 83.34(18) . . ?
O00P V00A V07 124.97(17) . . ?
O00P V00A V1 33.58(16) . . ?
O00P V00A O00G 80.2(2) . . ?
O00P V00A O00Q 91.9(2) . . ?
O00P V00A O00S 90.2(2) . . ?
O00P V00A O00T 156.1(2) . . ?
O00Q V00A V04 32.48(15) . . ?
O00Q V00A V07 81.16(16) . . ?
O00Q V00A V1 84.07(16) . . ?
O00Q V00A O00G 79.73(19) . . ?
O00Q V00A O00S 157.4(2) . . ?
O00Q V00A O00T 85.8(2) . . ?
O00S V00A V04 125.82(16) . . ?
O00S V00A V07 79.23(16) . . ?
O00S V00A V1 85.26(16) . . ?
O00S V00A O00G 78.4(2) . . ?
O00S V00A O00T 83.3(2) . . ?
O00T V00A V04 82.01(16) . . ?
O00T V00A V07 31.21(14) . . ?
O00T V00A V1 122.66(15) . . ?
O00T V00A O00G 75.95(19) . . ?
O00X V00A V04 133.9(3) . . ?
O00X V00A V07 131.5(2) . . ?
O00X V00A V1 137.0(2) . . ?
O00X V00A O00G 176.1(3) . . ?
O00X V00A O00P 103.4(3) . . ?
O00X V00A O00Q 101.4(3) . . ?
O00X V00A O00S 100.0(3) . . ?
O00X V00A O00T 100.3(3) . . ?
V08 Na00 V08 180.0 2_777 . ?
O00R Na00 V08 18.55(11) 2_777 2_777 ?
O00R Na00 V08 18.55(11) . . ?
O00R Na00 V08 161.45(11) 2_777 . ?
O00R Na00 V08 161.45(11) . 2_777 ?
O00R Na00 O00R 180.0 . 2_777 ?
O00R Na00 O00Z 112.03(16) . 2_777 ?
O00R Na00 O00Z 67.97(16) . . ?
O00R Na00 O00Z 112.03(16) 2_777 . ?
O00R Na00 O00Z 67.97(16) 2_777 2_777 ?
O00W Na00 V08 64.90(12) . . ?
O00W Na00 V08 64.90(12) 2_777 2_777 ?
O00W Na00 V08 115.10(12) 2_777 . ?
O00W Na00 V08 115.10(12) . 2_777 ?
O00W Na00 O00R 102.97(17) 2_777 . ?
O00W Na00 O00R 77.03(17) 2_777 2_777 ?
O00W Na00 O00R 77.03(17) . . ?
O00W Na00 O00R 102.97(17) . 2_777 ?
O00W Na00 O00W 180.0 2_777 . ?
O00W Na00 O00Z 105.95(16) 2_777 2_777 ?
O00W Na00 O00Z 105.95(16) . . ?
O00W Na00 O00Z 74.05(16) . 2_777 ?
O00W Na00 O00Z 74.05(16) 2_777 . ?
O00Z Na00 V08 118.27(11) . 2_777 ?
O00Z Na00 V08 61.73(11) 2_777 2_777 ?
O00Z Na00 V08 61.73(11) . . ?
O00Z Na00 V08 118.27(11) 2_777 . ?
O00Z Na00 O00Z 180.0(2) . 2_777 ?
V04 O00C Mo02 100.91(19) . . ?
V07 O00C Mo02 106.4(2) . . ?
V07 O00C V04 109.1(2) . . ?
Mo01 O00D V03 104.5(2) . . ?
V08 O00D Mo01 106.3(2) . . ?
V08 O00D V03 108.6(2) . . ?
Mo02 O00E V04 103.8(2) . . ?
V08 O00E Mo02 105.5(2) . . ?
V08 O00E V04 108.8(2) . . ?
V08 O00F V1 112.1(2) . . ?
V04 O00G V03 171.2(2) . . ?
V04 O00G V00A 85.10(16) . . ?
V07 O00G V03 92.31(17) . . ?
V07 O00G V04 91.44(17) . . ?
V07 O00G V08 98.51(18) . . ?
V07 O00G V1 173.7(2) . . ?
V07 O00G V00A 88.02(16) . . ?
V08 O00G V03 93.75(16) . . ?
V08 O00G V04 93.61(17) . . ?
V08 O00G V1 87.74(16) . . ?
V08 O00G V00A 173.4(2) . . ?
V1 O00G V03 88.08(16) . . ?
V1 O00G V04 87.32(16) . . ?
V1 O00G V00A 85.72(16) . . ?
V00A O00G V03 87.03(16) . . ?
Mo01 O00H V05 84.48(15) . . ?
Mo02 O00H Mo01 160.5(2) . . ?
Mo02 O00H V05 84.31(15) . . ?
V07 O00H Mo01 97.23(17) . . ?
V07 O00H Mo02 99.21(18) . . ?
V07 O00H V05 92.99(16) . . ?
V08 O00H Mo01 92.83(17) . . ?
V08 O00H Mo02 92.76(17) . . ?
V08 O00H V05 161.5(2) . . ?
V08 O00H V07 105.5(2) . . ?
Mo01 O00I V05 116.1(2) . . ?
V07 O00J V05 107.7(2) . . ?
Mo02 O00K V05 115.5(3) . . ?
V03 O00L V1 113.3(2) . . ?
V04 O00M V1 113.5(3) . . ?
V03 O00N Mo01 100.75(19) . . ?
V07 O00N Mo01 106.9(2) . . ?
V07 O00N V03 109.3(2) . . ?
O01C Na1 O00U 74.6(3) . . ?
O01D Na1 O00U 162.1(4) . . ?
O01D Na1 O01C 114.6(3) . . ?
O01D Na1 O01F 90.5(3) . . ?
O01D Na1 O01O 77.8(3) . . ?
O01D Na1 O01U 96.9(5) . . ?
O01F Na1 O00U 78.1(3) . . ?
O01F Na1 O01C 152.2(3) . . ?
O01F Na1 O01O 89.5(4) . . ?
O01O Na1 O00U 88.3(3) . . ?
O01O Na1 O01C 84.7(3) . . ?
O01U Na1 O00U 98.5(4) . . ?
O01U Na1 O01C 89.8(4) . . ?
O01U Na1 O01F 99.3(5) . . ?
O01U Na1 O01O 169.9(5) . . ?
V00A O00P V1 113.2(3) . . ?
V04 O00Q V00A 112.9(3) . . ?
V08 O00R Na00 134.1(3) . . ?
V03 O00S V00A 112.6(3) . . ?
V07 O00T V00A 111.9(3) . . ?
V03 O00U Na1 165.8(4) . . ?
Mo01 O00W Na00 137.6(3) . . ?
V00A O00X Na2 163.1(5) . . ?
Mo02 O00Z Na00 127.3(3) . . ?
Co06 N014 H01A 109.8 . . ?
Co06 N014 H01B 109.8 . . ?
H01A N014 H01B 108.3 . . ?
C01K N014 Co06 109.2(4) . . ?
C01K N014 H01A 109.8 . . ?
C01K N014 H01B 109.8 . . ?
O01N Na01 O01N 180.0 . 2_665 ?
O01N Na01 O01W 100.0(4) 2_665 . ?
O01N Na01 O01W 80.0(4) . . ?
O01N Na01 O01W 80.0(4) 2_665 2_665 ?
O01N Na01 O01W 100.0(4) . 2_665 ?
O01W Na01 O01W 180.0 2_665 . ?
O01Y Na01 O01N 78.0(4) 2_665 . ?
O01Y Na01 O01N 102.0(4) 2_665 2_665 ?
O01Y Na01 O01N 102.0(4) . . ?
O01Y Na01 O01N 78.0(4) . 2_665 ?
O01Y Na01 O01W 92.8(5) 2_665 . ?
O01Y Na01 O01W 92.8(5) . 2_665 ?
O01Y Na01 O01W 87.2(5) . . ?
O01Y Na01 O01W 87.2(5) 2_665 2_665 ?
O01Y Na01 O01Y 180.0 2_665 . ?
Co06 N016 H01C 109.8 . . ?
Co06 N016 H01D 109.8 . . ?
H01C N016 H01D 108.2 . . ?
C01E N016 Co06 109.5(5) . . ?
C01E N016 H01C 109.8 . . ?
C01E N016 H01D 109.8 . . ?
Co06 N017 H01E 109.8 . . ?
Co06 N017 H01F 109.8 . . ?
H01E N017 H01F 108.2 . . ?
C01G N017 Co06 109.5(4) . . ?
C01G N017 H01E 109.8 . . ?
C01G N017 H01F 109.8 . . ?
Co06 N018 H01G 109.9 . . ?
Co06 N018 H01H 109.9 . . ?
H01G N018 H01H 108.3 . . ?
C01I N018 Co06 108.9(5) . . ?
C01I N018 H01G 109.9 . . ?
C01I N018 H01H 109.9 . . ?
Co06 N019 H01I 110.1 . . ?
Co06 N019 H01J 110.1 . . ?
H01I N019 H01J 108.4 . . ?
C01J N019 Co06 108.2(5) . . ?
C01J N019 H01I 110.1 . . ?
C01J N019 H01J 110.1 . . ?
Co06 N01A H01K 109.7 . . ?
Co06 N01A H01L 109.7 . . ?
H01K N01A H01L 108.2 . . ?
C01H N01A Co06 110.0(5) . . ?
C01H N01A H01K 109.7 . . ?
C01H N01A H01L 109.7 . . ?
N016 C01E H01M 110.4 . . ?
N016 C01E H01N 110.4 . . ?
H01M C01E H01N 108.6 . . ?
C01I C01E N016 106.6(6) . . ?
C01I C01E H01M 110.4 . . ?
C01I C01E H01N 110.4 . . ?
N017 C01G H01O 110.1 . . ?
N017 C01G H01P 110.1 . . ?
N017 C01G C01K 107.8(6) . . ?
H01O C01G H01P 108.5 . . ?
C01K C01G H01O 110.1 . . ?
C01K C01G H01P 110.1 . . ?
N01A C01H H01Q 110.0 . . ?
N01A C01H H01R 110.0 . . ?
N01A C01H C01J 108.4(6) . . ?
H01Q C01H H01R 108.4 . . ?
C01J C01H H01Q 110.0 . . ?
C01J C01H H01R 110.0 . . ?
N018 C01I C01E 107.5(6) . . ?
N018 C01I H01S 110.2 . . ?
N018 C01I H01T 110.2 . . ?
C01E C01I H01S 110.2 . . ?
C01E C01I H01T 110.2 . . ?
H01S C01I H01T 108.5 . . ?
N019 C01J C01H 107.6(6) . . ?
N019 C01J H01U 110.2 . . ?
N019 C01J H01V 110.2 . . ?
C01H C01J H01U 110.2 . . ?
C01H C01J H01V 110.2 . . ?
H01U C01J H01V 108.5 . . ?
N014 C01K H01W 110.4 . . ?
N014 C01K H01X 110.4 . . ?
C01G C01K N014 106.6(6) . . ?
C01G C01K H01W 110.4 . . ?
C01G C01K H01X 110.4 . . ?
H01W C01K H01X 108.6 . . ?
O00X Na2 O01L 168.7(5) . . ?
O00X Na2 O01Z 90.4(6) . . ?
O01L Na2 O01Z 100.8(6) . . ?
O01P Na2 O00X 91.5(5) . . ?
O01P Na2 O01L 88.2(5) . . ?
O01P Na2 O01R 83.0(5) . . ?
O01P Na2 O01Z 97.7(6) . . ?
O01R Na2 O00X 86.5(4) . . ?
O01R Na2 O01L 82.3(4) . . ?
O01R Na2 O01Z 176.9(7) . . ?
O2 Na2 O00X 137.9(7) . . ?
O2 Na2 O01L 53.3(5) . . ?
O2 Na2 O01P 88.7(6) . . ?
O2 Na2 O01R 135.1(7) . . ?
O2 Na2 O01Z 48.0(7) . . ?
O2 Na2 O1 102.0(7) . . ?
O1 Na2 O00X 82.4(5) . . ?
O1 Na2 O01L 96.0(5) . . ?
O1 Na2 O01P 168.9(7) . . ?
O1 Na2 O01R 87.3(7) . . ?
O1 Na2 O01Z 91.6(7) . . ?

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
Mo02 V08 O00F V1 -78.4(3) . . . . ?
Mo02 V08 O00R Na00 55.0(3) . . . . ?
V04 V1 O00P V00A -44.3(3) . . . . ?
V04 V00A O00P V1 44.9(3) . . . . ?
V04 V00A O00X Na2 22.8(17) . . . . ?
Co06 N014 C01K C01G 39.2(7) . . . . ?
Co06 N016 C01E C01I 37.9(7) . . . . ?
Co06 N017 C01G C01K 37.9(7) . . . . ?
Co06 N018 C01I C01E 40.2(7) . . . . ?
Co06 N019 C01J C01H 40.3(7) . . . . ?
Co06 N01A C01H C01J 32.9(7) . . . . ?
V07 V00A O00P V1 -4.2(4) . . . . ?
V07 V00A O00Q V04 50.7(2) . . . . ?
V07 V00A O00X Na2 112.1(14) . . . . ?
V08 Mo02 O00K V05 22.3(3) . . . . ?
V08 Mo02 O00Z Na00 -39.5(3) . . . . ?
V08 V1 O00M V04 -55.7(2) . . . . ?
V08 V1 O00P V00A 4.1(4) . . . . ?
V1 V04 O00Q V00A 41.0(2) . . . . ?
V1 V08 O00R Na00 -170.29(15) . . . . ?
V1 V00A O00Q V04 -41.7(2) . . . . ?
V1 V00A O00X Na2 -69.7(16) . . . . ?
V00A V04 O00M V1 -38.9(2) . . . . ?
V00A V07 O00J V05 -177.95(9) . . . . ?
V00A V1 O00M V04 39.0(2) . . . . ?
Na00 V08 O00F V1 174.84(10) . . . . ?
O00C Mo02 O00K V05 95.4(3) . . . . ?
O00C Mo02 O00Z Na00 -31.9(9) . . . . ?
O00C V04 O00M V1 35.4(6) . . . . ?
O00C V04 O00Q V00A -81.6(3) . . . . ?
O00C V07 O00J V05 -81.1(2) . . . . ?
O00C V07 O00T V00A 78.5(3) . . . . ?
O00D Mo01 O00I V05 -51.4(5) . . . . ?
O00D Mo01 O00W Na00 69.1(4) . . . . ?
O00D V03 O00L V1 -85.2(3) . . . . ?
O00D V03 O00S V00A 31.5(7) . . . . ?
O00D V03 O00U Na1 122.3(14) . . . . ?
O00D V08 O00F V1 81.0(3) . . . . ?
O00D V08 O00R Na00 -72.0(4) . . . . ?
O00E Mo02 O00K V05 55.3(5) . . . . ?
O00E Mo02 O00Z Na00 -74.1(3) . . . . ?
O00E V04 O00M V1 85.2(3) . . . . ?
O00E V04 O00Q V00A -20.4(7) . . . . ?
O00E V08 O00F V1 -76.8(3) . . . . ?
O00E V08 O00R Na00 91.7(4) . . . . ?
O00F V08 O00R Na00 -169.3(3) . . . . ?
O00F V1 O00M V04 -86.7(3) . . . . ?
O00F V1 O00P V00A 10.3(8) . . . . ?
O00G V03 O00L V1 -9.2(2) . . . . ?
O00G V03 O00S V00A 8.2(2) . . . . ?
O00G V04 O00M V1 8.8(2) . . . . ?
O00G V04 O00Q V00A -5.3(3) . . . . ?
O00G V07 O00J V05 -5.1(14) . . . . ?
O00G V07 O00T V00A -0.6(3) . . . . ?
O00G V08 O00F V1 2.2(2) . . . . ?
O00G V1 O00M V04 -8.9(2) . . . . ?
O00G V1 O00P V00A 3.0(3) . . . . ?
O00G V00A O00P V1 -2.9(3) . . . . ?
O00G V00A O00Q V04 5.3(3) . . . . ?
O00H Mo01 O00I V05 -22.9(2) . . . . ?
O00H Mo01 O00W Na00 -5.2(4) . . . . ?
O00H Mo02 O00K V05 23.8(3) . . . . ?
O00H Mo02 O00Z Na00 0.4(3) . . . . ?
O00H V05 O00K Mo02 -22.4(2) . . . . ?
O00H V07 O00J V05 -0.7(2) . . . . ?
O00H V07 O00T V00A 2.4(9) . . . . ?
O00H V08 O00F V1 4.0(8) . . . . ?
O00H V08 O00R Na00 9.7(4) . . . . ?
O00I Mo01 O00W Na00 -84.4(4) . . . . ?
O00I V05 O00K Mo02 -50.1(5) . . . . ?
O00J V05 O00K Mo02 -92.5(3) . . . . ?
O00J V07 O00T V00A 178.5(3) . . . . ?
O00K Mo02 O00Z Na00 80.4(3) . . . . ?
O00L V03 O00S V00A -69.8(3) . . . . ?
O00L V03 O00U Na1 -147.9(14) . . . . ?
O00L V1 O00M V04 -23.6(7) . . . . ?
O00L V1 O00P V00A 80.9(3) . . . . ?
O00M V04 O00Q V00A 72.8(3) . . . . ?
O00M V1 O00P V00A -75.7(3) . . . . ?
O00N Mo01 O00I V05 -94.9(3) . . . . ?
O00N Mo01 O00W Na00 22.7(9) . . . . ?
O00N V03 O00L V1 -35.3(6) . . . . ?
O00N V03 O00S V00A 83.7(3) . . . . ?
O00N V03 O00U Na1 46.6(14) . . . . ?
O00N V07 O00J V05 80.6(2) . . . . ?
O00N V07 O00T V00A -79.7(3) . . . . ?
O00P V1 O00M V04 71.3(3) . . . . ?
O00P V00A O00Q V04 -74.4(3) . . . . ?
O00P V00A O00X Na2 -70.9(15) . . . . ?
O00Q V04 O00M V1 -72.0(3) . . . . ?
O00Q V00A O00P V1 76.3(3) . . . . ?
O00Q V00A O00X Na2 23.9(15) . . . . ?
O00R V08 O00F V1 -178.9(2) . . . . ?
O00S V03 O00L V1 70.2(3) . . . . ?
O00S V03 O00U Na1 -46.0(15) . . . . ?
O00S V00A O00P V1 -81.2(3) . . . . ?
O00S V00A O00Q V04 20.6(8) . . . . ?
O00S V00A O00X Na2 -163.5(15) . . . . ?
O00T V07 O00J V05 -179.5(2) . . . . ?
O00T V00A O00P V1 -7.5(8) . . . . ?
O00T V00A O00Q V04 81.8(3) . . . . ?
O00T V00A O00X Na2 111.6(15) . . . . ?
O00U V03 O00L V1 176.8(3) . . . . ?
O00U V03 O00S V00A -176.7(3) . . . . ?
O00V Mo01 O00I V05 173.7(3) . . . . ?
O00V Mo01 O00W Na00 170.6(4) . . . . ?
O00W Mo01 O00I V05 66.5(3) . . . . ?
O00X V00A O00P V1 178.5(3) . . . . ?
O00X V00A O00Q V04 -178.6(3) . . . . ?
O00Y V05 O00K Mo02 70.0(3) . . . . ?
O00Z Mo02 O00K V05 -67.2(3) . . . . ?
O010 V1 O00M V04 175.0(3) . . . . ?
O010 V1 O00P V00A -178.7(3) . . . . ?
O011 V04 O00M V1 -178.2(3) . . . . ?
O011 V04 O00Q V00A 177.4(3) . . . . ?
O012 Mo02 O00K V05 -175.9(3) . . . . ?
O012 Mo02 O00Z Na00 -175.0(3) . . . . ?
N016 C01E C01I N018 -50.7(8) . . . . ?
N017 C01G C01K N014 -49.9(8) . . . . ?
N01A C01H C01J N019 -48.0(8) . . . . ?
O01B V05 O00K Mo02 176.6(3) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.441
_oxdiff_exptl_absorpt_empirical_full_min 0.603
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_12
_database_code_depnum_ccdc_archive 'CCDC 2404588'
loop_
_audit_author_name
_audit_author_address
'Dino Kuzman'
;University of Zagreb
Croatia
;
_audit_update_record             
;
2024-11-22 deposited with the CCDC.	2025-01-10 downloaded from the CCDC.
;
_audit_creation_date             2024-11-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H42 Co3 Mo8 N12 Na2 O57.017 V5, 4.5(O)'
_chemical_formula_sum            'C6 H42 Co3 Mo8 N12 Na2 O61.52 V5'
_chemical_formula_weight         2511.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Na V5 Mo8 Co3 C6 N12 O60'
_chemical_oxdiff_usercomment     ' '
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'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2251(3)
_cell_length_b                   15.9667(3)
_cell_length_c                   16.2567(5)
_cell_angle_alpha                86.364(2)
_cell_angle_beta                 81.442(2)
_cell_angle_gamma                88.936(2)
_cell_volume                     3387.59(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20817
_cell_measurement_temperature    170.00(11)
_cell_measurement_theta_max      76.2240
_cell_measurement_theta_min      3.7620
_shelx_estimated_absorpt_T_max   0.532
_shelx_estimated_absorpt_T_min   0.123
_exptl_absorpt_coefficient_mu    24.036
_exptl_absorpt_correction_T_max  0.626
_exptl_absorpt_correction_T_min  0.096
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023)
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_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             2416
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -2 0 0.0153
1 2 0 0.0153
2 -1 0 0.0153
-2 1 0 0.0116
0 0 1 0.0701
0 0 -1 0.0742

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9995 -1.9973 -0.0053 -0.0236 -0.0144 -0.2235
0.9995 1.9973 0.0053 0.0236 0.0144 0.2235
2.0044 -0.9983 -0.0022 -0.0319 0.2525 0.0266
-2.0044 0.9983 0.0022 0.0319 -0.2525 -0.0266
0.0015 -0.0003 1.0021 0.0935 0.0032 -0.0224
-0.0015 0.0003 -1.0021 -0.0935 -0.0032 0.0224

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44397
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.552
_diffrn_reflns_theta_min         3.380
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00  -6.00   0.50    0.70    --  -47.03 108.00  50.00  144
  2  ω     21.00  78.00   0.50    0.70    --   47.03-108.00 -46.00  114
  3  ω   -126.00-100.00   0.50    2.80    --  -86.25-108.00 -46.00   52
  4  ω    -53.00 -27.00   0.50    2.80    --  -86.25 108.00  50.00   52
  5  ω     81.00 107.00   0.50    2.80    --  106.40-108.00 -46.00   52
  6  ω    105.00 132.00   0.50    2.80    --  106.40 108.00  50.00   54
  7  ω   -114.00 -88.00   0.50    0.70    --  -47.03-125.00 150.00   52
  8  ω    -23.00  19.00   0.50    0.70    --  -47.03  19.00  60.00   84
  9  ω   -103.00 -77.00   0.50    0.70    --  -47.03-125.00 120.00   52
 10  ω   -102.00 -76.00   0.50    0.70    --  -47.03-125.00 -30.00   52
 11  ω    -59.00  21.00   0.50    0.70    --  -47.03  57.00   0.00  160
 12  ω    -23.00  24.00   0.50    0.70    --  -47.03  19.00 120.00   94
 13  ω    -18.00  24.00   0.50    0.70    --  -47.03  19.00 -30.00   84
 14  ω     45.00  71.00   0.50    0.70    --   47.03-125.00  90.00   52
 15  ω    -65.00 -39.00   0.50    2.80    --  -86.25  57.00 -60.00   52
 16  ω    -41.00 -14.00   0.50    2.80    --  -86.25  38.00  90.00   54
 17  ω   -154.00 -73.00   0.50    2.80    --  -86.25 -38.00   0.00  162
 18  ω    -41.00 -13.00   0.50    2.80    --  -86.25  38.00-120.00   56
 19  ω     39.00  64.00   0.50    2.80    --  106.40 -57.00 -60.00   50
 20  ω     35.00 103.00   0.50    2.80    --  106.40 -99.00  90.00  136
 21  ω     72.00 103.00   0.50    2.80    --  106.40 -99.00-150.00   62
 22  ω     93.00 145.00   0.50    2.80    --  106.40  38.00-180.00  104
 23  ω     35.00  61.00   0.50    2.80    --  106.40 -57.00-180.00   52
 24  ω     36.00  62.00   0.50    2.80    --  106.40 -57.00  90.00   52
 25  ω     94.00 175.00   0.50    2.80    --  106.40  19.00 150.00  162
 26  ω    102.00 175.00   0.50    2.80    --  106.40  19.00 120.00  146
 27  ω    111.00 165.00   0.50    2.80    --  106.40  57.00  30.00  108
 28  ω     37.00  63.00   0.50    2.80    --  106.40 -57.00-150.00   52
 29  ω     38.00 111.00   0.50    2.80    --  106.40-125.00  30.00  146
 30  ω     34.00  66.00   0.50    2.80    --  106.40 -99.00-150.00   64
 31  ω     35.00  99.00   0.50    2.80    --  106.40 -99.00 -30.00  128
 32  ω     94.00 176.00   0.50    2.80    --  106.40  19.00  60.00  164
 33  ω     45.00 102.00   0.50    2.80    --  106.40 -99.00-180.00  114
 34  ω     50.00  94.00   0.50    2.80    --  106.40 -99.00  30.00   88
 35  ω    110.00 160.00   0.50    2.80    --  106.40  19.00  30.00  100
 36  ω     38.00  64.00   0.50    2.80    --  106.40-125.00 -30.00   52
 37  ω     47.00 111.00   0.50    2.80    --  106.40-125.00 150.00  128
 38  ω     66.00 111.00   0.50    2.80    --  106.40-125.00 -30.00   90
 39  ω     34.00  66.00   0.50    2.80    --  106.40 -57.00-120.00   64
 40  ω     61.00 110.00   0.50    2.80    --  106.40-125.00  90.00   98
 41  ω     42.00 101.00   0.50    2.80    --  106.40 -99.00-120.00  118
 42  ω     34.00  59.00   0.50    2.80    --  106.40 -77.00 -60.00   50
 43  ω     47.00 110.00   0.50    2.80    --  106.40-125.00-180.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0080466000
_diffrn_orient_matrix_UB_12      0.0155734000
_diffrn_orient_matrix_UB_13      0.0933172000
_diffrn_orient_matrix_UB_21      0.1037333000
_diffrn_orient_matrix_UB_22      -0.0447070000
_diffrn_orient_matrix_UB_23      0.0030294000
_diffrn_orient_matrix_UB_31      0.0552496000
_diffrn_orient_matrix_UB_32      0.0843013000
_diffrn_orient_matrix_UB_33      -0.0223877000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11842
_reflns_number_total             13752
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 41.92a 64-bit (release 05-12-2020))'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_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)'
_refine_diff_density_max         5.759
_refine_diff_density_min         -2.289
_refine_diff_density_rms         0.368
_refine_ls_extinction_coef       0.00052(6)
_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   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         13752
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0951
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1430P)²+88.1793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2536
_refine_ls_wR_factor_ref         0.2638
_refine_special_details          ?
_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. Uiso/Uaniso restraints and constraints
Uanis(O60) = Uanis(O61)
Uanis(O57) = Uanis(O56)
Uanis(O63) = Uanis(O57)
3. Others
 Fixed Sof: Na58(0.5) O57(0.5) H57A(0.5) H57B(0.5) O49(0.5) O48(0.5) Na62(0.5)
 O59(0.5) H59A(0.5) H59B(0.5) C5(0.5) O50(0.5) O51(0.5) O54(0.5) C6(0.5)
 C23(0.5) O58(0.5) O65(0.5) O64(0.5) C29(0.5) O62(0.5) O68(0.5) O66(0.5)
 O69(0.5) O67(0.5)
4.a Rotating group:
 O53(H53A,H53B), O52(H52A,H52B)
4.b X=CH2 refined with riding coordinates:
 O57(H57A,H57B), O59(H59A,H59B)
4.c Idealised Me refined as rotating group:
 N5(H5A,H5B,H5C), N9(H9A,H9B,H9C), N3(H3A,H3B,H3C), N6(H6A,H6B,H6C), N2(H2A,
 H2B,H2C), N1(H1A,H1B,H1C), N10(H10A,H10B,H10C), N8(H8A,H8B,H8C), N4(H4A,H4B,
 H4C), N7(H7A,H7B,H7C), N11(H11A,H11B,H11C), N12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mo9 Mo 0.75187(8) 0.92243(6) 0.37505(6) 0.0275(2) Uani 1 1 d . . . . .
Mo7 Mo 1.02912(8) 0.70815(7) 0.19954(6) 0.0309(3) Uani 1 1 d . . . . .
Mo3 Mo 0.68695(9) 0.51203(6) 0.30129(7) 0.0361(3) Uani 1 1 d . . . . .
Mo5 Mo 0.53682(8) 0.79629(7) 0.14201(7) 0.0332(3) Uani 1 1 d . . . . .
Mo2 Mo 0.94493(9) 0.78439(7) 0.38495(7) 0.0382(3) Uani 1 1 d . . . . .
Mo6 Mo 0.68525(11) 0.95110(8) 0.18423(8) 0.0456(3) Uani 1 1 d . . . . .
Mo8 Mo 0.88206(10) 0.55315(8) 0.15362(8) 0.0451(3) Uani 1 1 d . . . . .
Mo4 Mo 0.49005(10) 0.64746(8) 0.29692(8) 0.0431(3) Uani 1 1 d . . . . .
V5 V 0.62854(13) 0.59358(10) 0.11716(11) 0.0162(3) Uani 1 1 d . . . . .
V1 V 0.75078(13) 0.73472(11) 0.25402(11) 0.0178(4) Uani 1 1 d . . . . .
Co2 Co 0.60939(14) 0.65592(11) 0.60497(11) 0.0214(4) Uani 1 1 d . . . . .
Co1 Co 0.65960(13) 1.27052(11) 0.07148(11) 0.0193(4) Uani 1 1 d . . . . .
V4 V 0.94308(14) 0.91382(12) 0.21272(11) 0.0216(4) Uani 1 1 d . . . . .
V3 V 0.51693(16) 0.85809(11) 0.33781(13) 0.0256(4) Uani 1 1 d . . . . .
Co3 Co 0.10873(15) 0.19771(14) 0.09590(12) 0.0300(5) Uani 1 1 d . . . . .
V2 V 0.91435(17) 0.57189(13) 0.35201(14) 0.0301(5) Uani 1 1 d . . . . .
Na1 Na 0.8035(4) 1.1703(3) 0.3659(3) 0.0373(12) Uani 1 1 d . . . . .
O20 O 0.8049(7) 0.9396(5) 0.2383(5) 0.0299(18) Uani 1 1 d . . . . .
O16 O 0.4986(7) 0.7669(6) 0.2785(5) 0.0313(18) Uani 1 1 d . . . . .
O14 O 0.4766(7) 0.6382(6) 0.4033(6) 0.034(2) Uani 1 1 d . . . . .
O43 O 0.8388(7) 1.1630(7) 0.2171(7) 0.043(2) Uani 1 1 d . . . . .
O6 O 0.9645(7) 0.6816(6) 0.3324(5) 0.0285(17) Uani 1 1 d . . . . .
O34 O 0.5964(8) 0.8076(6) 0.0423(5) 0.035(2) Uani 1 1 d . . . . .
O1 O 0.7044(7) 0.8805(5) 0.4703(5) 0.0319(18) Uani 1 1 d . . . . .
N5 N 0.6639(8) 0.6893(6) 0.4882(6) 0.026(2) Uani 1 1 d . . . . .
H5A H 0.634841 0.657552 0.453669 0.031 Uiso 1 1 calc R U . . .
H5B H 0.732917 0.681355 0.479715 0.031 Uiso 1 1 calc R U . . .
H5C H 0.649199 0.744441 0.477350 0.031 Uiso 1 1 calc R U . . .
O25 O 1.0423(7) 0.7386(6) 0.0959(5) 0.034(2) Uani 1 1 d . . . . .
O40 O 0.6040(6) 1.2560(5) 0.1874(5) 0.0263(17) Uani 1 1 d . . . . .
O11 O 0.6505(8) 0.5074(6) 0.4042(6) 0.039(2) Uani 1 1 d . . . . .
O30 O 0.7365(7) 0.5512(5) 0.1674(5) 0.0271(17) Uani 1 1 d . . . . .
O42 O 0.6533(7) 1.2080(6) 0.3078(5) 0.0335(19) Uani 1 1 d . . . . .
O28 O 0.9055(8) 0.5931(7) 0.0525(6) 0.041(2) Uani 1 1 d . . . . .
O41 O 0.7778(6) 1.2143(5) 0.1030(5) 0.0273(17) Uani 1 1 d . . . . .
O10 O 0.6805(8) 0.4115(5) 0.2762(6) 0.037(2) Uani 1 1 d . . . . .
O22 O 0.9668(9) 0.9211(7) 0.1091(6) 0.045(2) Uani 1 1 d . . . . .
N9 N 0.1663(8) 0.2172(8) -0.0224(6) 0.037(3) Uani 1 1 d . . . . .
H9A H 0.114558 0.223669 -0.053499 0.044 Uiso 1 1 calc R U . . .
H9B H 0.206045 0.172500 -0.039208 0.044 Uiso 1 1 calc R U . . .
H9C H 0.204907 0.264397 -0.029214 0.044 Uiso 1 1 calc R U . . .
O35 O 0.4113(7) 0.8088(7) 0.1343(6) 0.041(2) Uani 1 1 d . . . . .
O4 O 0.8844(7) 0.7502(6) 0.4788(6) 0.0334(19) Uani 1 1 d . . . . .
O17 O 0.4953(8) 0.8203(7) 0.4387(6) 0.043(2) Uani 1 1 d . . . . .
N3 N 0.5375(8) 1.3288(6) 0.0481(6) 0.027(2) Uani 1 1 d . . . . .
H3A H 0.526478 1.319100 -0.004432 0.033 Uiso 1 1 calc R U . . .
H3B H 0.544937 1.384882 0.052164 0.033 Uiso 1 1 calc R U . . .
H3C H 0.483204 1.310071 0.085392 0.033 Uiso 1 1 calc R U . . .
O15 O 0.3706(9) 0.6254(9) 0.2750(9) 0.064(4) Uani 1 1 d . . . . .
N6 N 0.6108(12) 0.5392(8) 0.5773(7) 0.047(3) Uani 1 1 d . . . . .
H6A H 0.624551 0.536278 0.520970 0.056 Uiso 1 1 calc R U . . .
H6B H 0.548721 0.516067 0.596368 0.056 Uiso 1 1 calc R U . . .
H6C H 0.659923 0.510494 0.601484 0.056 Uiso 1 1 calc R U . . .
O38 O 0.7427(9) 0.9526(7) 0.0818(7) 0.047(3) Uani 1 1 d . . . . .
O33 O 0.5491(10) 0.6766(6) 0.1592(7) 0.051(3) Uani 1 1 d . . . . .
O44 O 0.6225(10) 0.7693(6) 0.6338(6) 0.046(3) Uani 1 1 d . . . . .
N2 N 0.7243(8) 1.2853(7) -0.0445(6) 0.031(2) Uani 1 1 d . . . . .
H2A H 0.687078 1.258418 -0.077488 0.037 Uiso 1 1 calc R U . . .
H2B H 0.788747 1.263363 -0.049662 0.037 Uiso 1 1 calc R U . . .
H2C H 0.727108 1.340955 -0.060540 0.037 Uiso 1 1 calc R U . . .
N1 N 0.7194(8) 1.3769(6) 0.0935(6) 0.029(2) Uani 1 1 d . . . . .
H1A H 0.778278 1.386063 0.057537 0.035 Uiso 1 1 calc R U . . .
H1B H 0.733212 1.374335 0.146799 0.035 Uiso 1 1 calc R U . . .
H1C H 0.674359 1.419591 0.086411 0.035 Uiso 1 1 calc R U . . .
O45 O 0.7456(8) 0.6416(8) 0.6298(6) 0.045(2) Uani 1 1 d . . . . .
N10 N 0.0556(8) 0.1758(8) 0.2136(7) 0.038(3) Uani 1 1 d . . . . .
H10A H 0.029340 0.123138 0.221846 0.046 Uiso 1 1 calc R U . . .
H10B H 0.005621 0.213918 0.229334 0.046 Uiso 1 1 calc R U . . .
H10C H 0.107107 0.180062 0.244441 0.046 Uiso 1 1 calc R U . . .
Na58 Na 0.2439(7) 0.4287(6) 0.1076(6) 0.031(2) Uani 0.5 1 d . . P . .
O12 O 0.5518(10) 0.5428(9) 0.2703(7) 0.061(3) Uani 1 1 d . . . . .
O2 O 0.8942(9) 0.8953(8) 0.3724(9) 0.063(4) Uani 1 1 d . . . . .
O39 O 0.7595(11) 1.0259(6) 0.3889(7) 0.053(3) Uani 1 1 d . . . . .
O5 O 1.0636(7) 0.8090(7) 0.4071(7) 0.044(2) Uani 1 1 d . . . . .
O29 O 0.9101(10) 0.4503(8) 0.1449(8) 0.056(3) Uani 1 1 d . . . . .
O19 O 0.6296(9) 0.9166(8) 0.3236(7) 0.055(3) Uani 1 1 d . . . . .
O27 O 0.9985(13) 0.5908(8) 0.1945(8) 0.069(4) Uani 1 1 d . . . . .
O31 O 0.6860(8) 0.6280(6) 0.0233(6) 0.038(2) Uani 1 1 d . . . . .
O21 O 1.0115(8) 0.9926(6) 0.2403(7) 0.043(2) Uani 1 1 d . . . . .
N8 N 0.5541(9) 0.6260(7) 0.7217(7) 0.035(2) Uani 1 1 d . . . . .
H8A H 0.520759 0.576299 0.725213 0.042 Uiso 1 1 calc R U . . .
H8B H 0.509755 0.666769 0.741607 0.042 Uiso 1 1 calc R U . . .
H8C H 0.606253 0.621121 0.752563 0.042 Uiso 1 1 calc R U . . .
C2 C 0.7706(9) 1.1963(8) 0.1806(8) 0.030(2) Uani 1 1 d . . . . .
N4 N 0.6009(9) 1.1632(6) 0.0532(6) 0.030(2) Uani 1 1 d . . . . .
H4A H 0.619842 1.150714 -0.000799 0.036 Uiso 1 1 calc R U . . .
H4B H 0.531492 1.166611 0.064421 0.036 Uiso 1 1 calc R U . . .
H4C H 0.623955 1.122233 0.087467 0.036 Uiso 1 1 calc R U . . .
N7 N 0.4708(9) 0.6758(9) 0.5806(7) 0.039(3) Uani 1 1 d . . . . .
H7A H 0.467428 0.726574 0.552324 0.047 Uiso 1 1 calc R U . . .
H7B H 0.426488 0.675389 0.629195 0.047 Uiso 1 1 calc R U . . .
H7C H 0.453641 0.634756 0.549013 0.047 Uiso 1 1 calc R U . . .
C1 C 0.6687(8) 1.2213(7) 0.2316(7) 0.024(2) Uani 1 1 d . . . . .
O36 O 0.5551(11) 0.9055(8) 0.1791(8) 0.067(4) Uani 1 1 d . . . . .
N11 N 0.0048(11) 0.2812(8) 0.0841(8) 0.049(3) Uani 1 1 d . . . . .
H11A H 0.026535 0.317723 0.039965 0.058 Uiso 1 1 calc R U . . .
H11B H -0.008059 0.309666 0.131343 0.058 Uiso 1 1 calc R U . . .
H11C H -0.053440 0.255919 0.075285 0.058 Uiso 1 1 calc R U . . .
O24 O 1.1509(8) 0.6930(9) 0.2185(7) 0.051(3) Uani 1 1 d . . . . .
O8 O 1.0134(11) 0.5105(9) 0.3554(8) 0.066(3) Uani 1 1 d . . . . .
O9 O 0.8270(8) 0.5306(9) 0.2915(6) 0.055(3) Uani 1 1 d . . . . .
O23 O 0.9934(13) 0.8162(7) 0.2453(7) 0.066(4) Uani 1 1 d . . . . .
O7 O 0.8528(9) 0.5683(8) 0.4497(8) 0.053(3) Uani 1 1 d . . . . .
O53 O 0.9656(10) 1.1652(11) 0.4137(7) 0.070(4) Uani 1 1 d . . . . .
H53A H 1.021048 1.126266 0.383360 0.104 Uiso 1 1 d R U . . .
H53B H 0.967052 1.139131 0.473729 0.104 Uiso 1 1 d R U . . .
O32 O 0.5591(8) 0.5123(6) 0.0955(7) 0.043(2) Uani 1 1 d . . . . .
O47 O 0.8746(10) 0.7119(12) 0.6648(8) 0.079(5) Uani 1 1 d . . . . .
O57 O 0.145(4) 0.535(3) 0.048(3) 0.123(6) Uani 0.5 1 d . . P B .
H57A H 0.105192 0.572818 0.083341 0.185 Uiso 0.5 1 calc R U P . .
H57B H 0.145581 0.540497 -0.010114 0.185 Uiso 0.5 1 calc R U P . .
O023 O 0.6922(9) 0.8043(7) 0.1915(7) 0.042(4) Uani 0.96(4) 1 d . . . A 1
C4 C 0.7871(13) 0.7058(12) 0.6494(8) 0.049(4) Uani 1 1 d . . . . .
O3 O 0.7871(7) 0.7855(6) 0.3338(6) 0.033(3) Uani 0.90(4) 1 d . . . A 1
O37 O 0.6473(11) 1.0512(6) 0.1970(9) 0.062(3) Uani 1 1 d . . . . .
O18 O 0.4166(8) 0.9225(7) 0.3315(9) 0.058(3) Uani 1 1 d . . . . .
O49 O 0.2111(16) 0.1064(14) 0.1089(13) 0.037(4) Uiso 0.5 1 d . . P B .
O48 O 0.2017(15) 0.2697(12) 0.1248(11) 0.026(3) Uiso 0.5 1 d . . P B .
N12 N 0.0223(13) 0.1081(8) 0.0696(8) 0.053(4) Uani 1 1 d . . . . .
H12A H 0.027294 0.106141 0.013351 0.064 Uiso 1 1 calc R U . . .
H12B H -0.043896 0.118298 0.091544 0.064 Uiso 1 1 calc R U . . .
H12C H 0.043108 0.058079 0.091798 0.064 Uiso 1 1 calc R U . . .
O46 O 0.7431(13) 0.8500(9) 0.6722(9) 0.075(4) Uani 1 1 d . . . . .
O26 O 0.8536(8) 0.6917(7) 0.1971(6) 0.023(4) Uani 0.73(4) 1 d . . . A 1
O52 O 0.7295(12) 1.1822(12) 0.5056(9) 0.081(5) Uani 1 1 d . . . . .
H52A H 0.670275 1.143367 0.526884 0.122 Uiso 1 1 d R U . . .
H52B H 0.774695 1.165384 0.549041 0.122 Uiso 1 1 d R U . . .
O55 O 0.7922(14) 1.0818(12) -0.0615(13) 0.102(6) Uani 1 1 d . . . . .
C3 C 0.7154(16) 0.7827(12) 0.6517(9) 0.060(6) Uani 1 1 d . . . . .
Na62 Na 0.9284(15) 0.6101(12) 0.5616(12) 0.080(5) Uani 0.5 1 d . . P A .
O60 O 1.0178(17) 1.0036(12) 0.4118(17) 0.120(5) Uani 1 1 d . . . . .
O13 O 0.6653(8) 0.6588(7) 0.2973(6) 0.038(4) Uani 0.93(4) 1 d . . . A 1
O61 O 1.2011(17) 0.9868(12) 0.4147(17) 0.120(5) Uani 1 1 d . . . . .
O59 O 0.3503(14) 0.5410(16) 0.1262(17) 0.055(6) Uani 0.5 1 d . . P B -1
H59A H 0.401351 0.532792 0.161365 0.082 Uiso 0.5 1 calc R U P B -1
H59B H 0.341973 0.594329 0.098553 0.082 Uiso 0.5 1 calc R U P B -1
O63 O 0.4979(18) 0.9453(14) 0.5607(15) 0.123(6) Uani 1 1 d . . . . .
O56 O 0.500000 1.000000 0.000000 0.123(6) Uani 1 2 d S . P . .
C5 C 0.2965(18) 0.1538(17) 0.1310(15) 0.026(5) Uiso 0.5 1 d . . P . .
O50 O 0.371(2) 0.1124(17) 0.1437(18) 0.065(7) Uiso 0.5 1 d . . P B .
O51 O 0.229(2) 0.1425(19) 0.1146(17) 0.059(7) Uiso 0.5 1 d . . P B .
O54 O 0.354(2) 0.2930(16) 0.1578(16) 0.056(6) Uiso 0.5 1 d . . P B .
C6 C 0.2864(19) 0.239(2) 0.1391(15) 0.023(5) Uiso 0.5 1 d . . P B .
C23 C 0.302(2) 0.202(3) 0.1337(19) 0.039(6) Uiso 0.5 1 d . . P B .
O58 O 0.377(3) 0.223(2) 0.154(2) 0.079(8) Uiso 0.5 1 d . . P B .
O65 O 0.1707(19) 0.3016(16) 0.1250(15) 0.048(5) Uiso 0.5 1 d . . P B .
O64 O 0.294(4) 0.372(3) 0.163(3) 0.119(14) Uiso 0.5 1 d . . P B .
C29 C 0.258(4) 0.281(4) 0.141(3) 0.077(12) Uiso 0.5 1 d . . P B .
O62 O 1.069(6) 0.633(5) 0.529(5) 0.19(3) Uiso 0.5 1 d . . P . .
O68 O 0.6897(18) 0.7999(15) 0.3196(15) 0.053(5) Uiso 0.5 1 d . . P A -1
O66 O 0.769(2) 0.6408(19) 0.3091(19) 0.073(8) Uiso 0.5 1 d . . P A -1
O69 O 0.680(2) 0.7184(17) 0.1717(17) 0.062(6) Uiso 0.5 1 d . . P A -1
O67 O 0.869(2) 0.7745(19) 0.2092(19) 0.071(7) Uiso 0.5 1 d . . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo9 O20 2.231(8) . ?
Mo9 O1 1.684(9) . ?
Mo9 O2 1.919(11) . ?
Mo9 O39 1.688(9) . ?
Mo9 O19 1.934(10) . ?
Mo9 O3 2.345(11) . ?
Mo9 O68 2.41(2) . ?
Mo7 O6 2.219(8) . ?
Mo7 O25 1.708(9) . ?
Mo7 O27 1.933(12) . ?
Mo7 O24 1.694(11) . ?
Mo7 O23 1.945(11) . ?
Mo7 O26 2.347(11) . ?
Mo7 O67 2.34(3) . ?
Mo3 O11 1.669(10) . ?
Mo3 O30 2.230(8) . ?
Mo3 O10 1.688(9) . ?
Mo3 O12 1.974(13) . ?
Mo3 O9 1.863(10) . ?
Mo3 O13 2.354(11) . ?
Mo3 O66 2.36(3) . ?
Mo5 O16 2.223(8) . ?
Mo5 O34 1.694(9) . ?
Mo5 O35 1.691(10) . ?
Mo5 O33 1.920(10) . ?
Mo5 O36 1.912(12) . ?
Mo5 O023 2.324(11) . ?
Mo5 O69 2.34(3) . ?
Mo2 O6 1.893(9) . ?
Mo2 O4 1.677(9) . ?
Mo2 O2 1.892(13) . ?
Mo2 O5 1.720(9) . ?
Mo2 O23 2.292(12) . ?
Mo2 O3 2.358(10) . ?
Mo6 O20 1.921(9) . ?
Mo6 O38 1.723(11) . ?
Mo6 O19 2.310(11) . ?
Mo6 O36 1.897(12) . ?
Mo6 O023 2.340(11) . ?
Mo6 O37 1.683(12) . ?
Mo8 O30 1.905(9) . ?
Mo8 O28 1.711(10) . ?
Mo8 O29 1.687(12) . ?
Mo8 O27 1.888(13) . ?
Mo8 O9 2.260(10) . ?
Mo8 O26 2.371(10) . ?
Mo4 O16 1.915(9) . ?
Mo4 O14 1.708(9) . ?
Mo4 O15 1.718(11) . ?
Mo4 O33 2.281(10) . ?
Mo4 O12 1.893(13) . ?
Mo4 O13 2.328(11) . ?
V5 O30 1.846(9) . ?
V5 O33 1.783(11) . ?
V5 O31 1.665(9) . ?
V5 O32 1.688(9) . ?
V5 O69 2.38(3) . ?
V1 O023 1.711(11) . ?
V1 O3 1.704(10) . ?
V1 O26 1.688(11) . ?
V1 O13 1.717(10) . ?
V1 O68 1.65(2) . ?
V1 O66 1.73(3) . ?
V1 O69 1.77(3) . ?
V1 O67 1.73(3) . ?
Co2 N5 1.971(10) . ?
Co2 N6 1.945(12) . ?
Co2 O44 1.915(10) . ?
Co2 O45 1.911(10) . ?
Co2 N8 1.962(11) . ?
Co2 N7 1.949(12) . ?
Co1 O40 1.919(8) . ?
Co1 O41 1.908(8) . ?
Co1 N3 1.924(11) . ?
Co1 N2 1.953(10) . ?
Co1 N1 1.962(10) . ?
Co1 N4 1.952(10) . ?
V4 O20 1.858(10) . ?
V4 O22 1.663(9) . ?
V4 O21 1.685(10) . ?
V4 O23 1.764(12) . ?
V4 O67 2.46(3) . ?
V3 O16 1.835(9) . ?
V3 O17 1.696(10) . ?
V3 O19 1.752(10) . ?
V3 O18 1.675(11) . ?
V3 O68 2.43(2) . ?
Co3 N9 1.968(10) . ?
Co3 N10 1.949(11) . ?
Co3 N11 1.919(14) . ?
Co3 O49 1.99(2) . ?
Co3 O48 1.830(18) . ?
Co3 N12 1.955(13) . ?
Co3 O51 1.86(3) . ?
Co3 O65 1.98(2) . ?
V2 O6 1.877(9) . ?
V2 O8 1.627(15) . ?
V2 O9 1.784(11) . ?
V2 O7 1.672(12) . ?
V2 Na62 3.532(19) . ?
V2 O66 2.37(3) . ?
Na1 O43 2.404(12) . ?
Na1 O42 2.376(11) . ?
Na1 O39 2.382(11) . ?
Na1 C2 3.108(14) . ?
Na1 C1 3.080(12) . ?
Na1 O53 2.385(13) . ?
Na1 O52 2.354(15) . ?
O43 C2 1.245(16) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 H5C 0.9100 . ?
O40 C1 1.293(14) . ?
O42 C1 1.231(15) . ?
O41 C2 1.266(15) . ?
N9 H9A 0.9100 . ?
N9 H9B 0.9100 . ?
N9 H9C 0.9100 . ?
O4 Na62 2.638(19) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 H6C 0.9100 . ?
O44 C3 1.33(2) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
O45 C4 1.25(2) . ?
O45 Na62 2.56(2) . ?
N10 H10A 0.9100 . ?
N10 H10B 0.9100 . ?
N10 H10C 0.9100 . ?
Na58 O31 2.414(13) 2_665 ?
Na58 O57 2.37(5) . ?
Na58 O48 2.60(2) . ?
Na58 O59 2.36(2) . ?
Na58 O54 2.73(3) . ?
Na58 C6 3.10(4) . ?
Na58 O65 2.25(3) . ?
Na58 O64 1.45(5) . ?
Na58 C29 2.39(6) . ?
N8 H8A 0.9100 . ?
N8 H8B 0.9100 . ?
N8 H8C 0.9100 . ?
C2 C1 1.534(16) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N7 H7C 0.9100 . ?
N11 H11A 0.9100 . ?
N11 H11B 0.9100 . ?
N11 H11C 0.9100 . ?
O8 Na62 2.46(2) 2_766 ?
O7 Na62 2.34(2) . ?
O53 H53A 1.0405 . ?
O53 H53B 1.0390 . ?
O47 C4 1.23(2) . ?
O47 Na62 2.43(3) . ?
O57 H57A 0.9500 . ?
O57 H57B 0.9500 . ?
O023 O69 1.44(3) . ?
C4 C3 1.54(3) . ?
C4 Na62 2.69(3) . ?
O3 O68 1.36(3) . ?
O49 C5 1.47(3) . ?
O49 O51 0.65(3) . ?
O48 C6 1.26(4) . ?
O48 C23 1.71(4) . ?
O48 O65 0.65(2) . ?
O48 C29 0.85(5) . ?
N12 H12A 0.9100 . ?
N12 H12B 0.9100 . ?
N12 H12C 0.9100 . ?
O46 C3 1.22(2) . ?
O26 O67 1.37(3) . ?
O52 H52A 1.0134 . ?
O52 H52B 1.0116 . ?
Na62 O62 1.88(8) . ?
O13 O66 1.43(3) . ?
O59 H59A 0.9500 . ?
O59 H59B 0.9500 . ?
C5 O50 1.21(4) . ?
C5 O51 0.99(3) . ?
C5 C6 1.38(4) . ?
C5 C23 0.79(4) . ?
C5 O58 1.65(4) . ?
O50 C23 1.70(5) . ?
O50 O58 1.79(4) . ?
O51 C6 1.82(4) . ?
O51 C23 1.45(5) . ?
O54 C6 1.33(4) . ?
O54 C23 1.70(5) . ?
O54 O58 1.15(4) . ?
O54 O64 1.48(5) . ?
O54 C29 1.36(6) . ?
C6 C23 0.62(3) . ?
C6 O58 1.27(4) . ?
C6 O65 1.85(4) . ?
C6 C29 0.77(5) . ?
C23 O58 1.15(4) . ?
C23 C29 1.38(6) . ?
O58 C29 1.85(7) . ?
O65 C29 1.25(6) . ?
O64 C29 1.61(7) . ?

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
O20 Mo9 O3 76.0(3) . . ?
O20 Mo9 O68 76.0(6) . . ?
O1 Mo9 O20 162.8(4) . . ?
O1 Mo9 O2 100.3(5) . . ?
O1 Mo9 O39 104.0(5) . . ?
O1 Mo9 O19 98.2(4) . . ?
O1 Mo9 O3 88.0(4) . . ?
O1 Mo9 O68 87.1(7) . . ?
O2 Mo9 O20 80.1(5) . . ?
O2 Mo9 O19 148.3(7) . . ?
O2 Mo9 O3 69.1(5) . . ?
O2 Mo9 O68 101.7(7) . . ?
O39 Mo9 O20 92.9(4) . . ?
O39 Mo9 O2 97.6(7) . . ?
O39 Mo9 O19 102.6(6) . . ?
O39 Mo9 O3 163.7(5) . . ?
O39 Mo9 O68 155.6(7) . . ?
O19 Mo9 O20 74.7(4) . . ?
O19 Mo9 O3 86.2(5) . . ?
O19 Mo9 O68 53.8(7) . . ?
O3 Mo9 O68 33.1(6) . . ?
O6 Mo7 O26 76.0(3) . . ?
O6 Mo7 O67 77.3(8) . . ?
O25 Mo7 O6 162.8(4) . . ?
O25 Mo7 O27 99.7(5) . . ?
O25 Mo7 O23 99.0(5) . . ?
O25 Mo7 O26 88.3(4) . . ?
O25 Mo7 O67 85.8(8) . . ?
O27 Mo7 O6 81.7(5) . . ?
O27 Mo7 O23 149.3(7) . . ?
O27 Mo7 O26 69.9(6) . . ?
O27 Mo7 O67 103.8(9) . . ?
O24 Mo7 O6 92.7(4) . . ?
O24 Mo7 O25 104.1(5) . . ?
O24 Mo7 O27 96.2(7) . . ?
O24 Mo7 O23 102.5(7) . . ?
O24 Mo7 O26 163.1(5) . . ?
O24 Mo7 O67 155.9(9) . . ?
O23 Mo7 O6 73.5(4) . . ?
O23 Mo7 O26 86.6(6) . . ?
O23 Mo7 O67 53.8(9) . . ?
O67 Mo7 O26 34.0(8) . . ?
O11 Mo3 O30 166.2(4) . . ?
O11 Mo3 O10 103.8(4) . . ?
O11 Mo3 O12 96.5(5) . . ?
O11 Mo3 O9 102.6(5) . . ?
O11 Mo3 O13 89.7(4) . . ?
O11 Mo3 O66 90.0(8) . . ?
O30 Mo3 O13 76.7(3) . . ?
O30 Mo3 O66 77.5(8) . . ?
O10 Mo3 O30 90.0(4) . . ?
O10 Mo3 O12 93.8(6) . . ?
O10 Mo3 O9 103.4(6) . . ?
O10 Mo3 O13 160.3(4) . . ?
O10 Mo3 O66 155.1(8) . . ?
O12 Mo3 O30 81.4(4) . . ?
O12 Mo3 O13 70.1(5) . . ?
O12 Mo3 O66 105.2(9) . . ?
O9 Mo3 O30 74.5(4) . . ?
O9 Mo3 O12 150.2(6) . . ?
O9 Mo3 O13 87.2(5) . . ?
O9 Mo3 O66 52.8(9) . . ?
O13 Mo3 O66 35.3(8) . . ?
O16 Mo5 O023 75.7(4) . . ?
O16 Mo5 O69 77.9(7) . . ?
O34 Mo5 O16 164.7(4) . . ?
O34 Mo5 O33 98.9(5) . . ?
O34 Mo5 O36 100.8(5) . . ?
O34 Mo5 O023 90.8(4) . . ?
O34 Mo5 O69 87.0(8) . . ?
O35 Mo5 O16 90.4(4) . . ?
O35 Mo5 O34 104.3(5) . . ?
O35 Mo5 O33 102.1(5) . . ?
O35 Mo5 O36 96.0(6) . . ?
O35 Mo5 O023 160.8(4) . . ?
O35 Mo5 O69 153.8(8) . . ?
O33 Mo5 O16 73.6(4) . . ?
O33 Mo5 O023 86.8(5) . . ?
O33 Mo5 O69 52.2(8) . . ?
O36 Mo5 O16 81.3(4) . . ?
O36 Mo5 O33 149.0(6) . . ?
O36 Mo5 O023 69.2(6) . . ?
O36 Mo5 O69 105.1(8) . . ?
O023 Mo5 O69 36.0(7) . . ?
O6 Mo2 O23 72.7(4) . . ?
O6 Mo2 O3 83.3(4) . . ?
O4 Mo2 O6 100.2(4) . . ?
O4 Mo2 O2 102.9(5) . . ?
O4 Mo2 O5 102.1(5) . . ?
O4 Mo2 O23 165.6(5) . . ?
O4 Mo2 O3 89.0(4) . . ?
O2 Mo2 O6 143.3(5) . . ?
O2 Mo2 O23 78.1(5) . . ?
O2 Mo2 O3 69.2(5) . . ?
O5 Mo2 O6 104.9(5) . . ?
O5 Mo2 O2 97.6(6) . . ?
O5 Mo2 O23 91.9(5) . . ?
O5 Mo2 O3 164.6(4) . . ?
O23 Mo2 O3 77.9(5) . . ?
O20 Mo6 O19 73.0(4) . . ?
O20 Mo6 O023 83.4(4) . . ?
O38 Mo6 O20 99.4(5) . . ?
O38 Mo6 O19 165.4(5) . . ?
O38 Mo6 O36 102.4(5) . . ?
O38 Mo6 O023 89.7(5) . . ?
O19 Mo6 O023 77.2(4) . . ?
O36 Mo6 O20 144.4(5) . . ?
O36 Mo6 O19 79.0(5) . . ?
O36 Mo6 O023 69.1(6) . . ?
O37 Mo6 O20 104.1(5) . . ?
O37 Mo6 O38 103.7(6) . . ?
O37 Mo6 O19 90.4(6) . . ?
O37 Mo6 O36 97.7(7) . . ?
O37 Mo6 O023 163.1(6) . . ?
O30 Mo8 O9 73.1(4) . . ?
O30 Mo8 O26 83.0(4) . . ?
O28 Mo8 O30 99.1(4) . . ?
O28 Mo8 O27 100.5(5) . . ?
O28 Mo8 O9 165.4(5) . . ?
O28 Mo8 O26 89.1(4) . . ?
O29 Mo8 O30 100.9(5) . . ?
O29 Mo8 O28 102.7(6) . . ?
O29 Mo8 O27 101.3(6) . . ?
O29 Mo8 O9 91.0(6) . . ?
O29 Mo8 O26 166.7(5) . . ?
O27 Mo8 O30 146.1(6) . . ?
O27 Mo8 O9 81.3(5) . . ?
O27 Mo8 O26 70.1(6) . . ?
O9 Mo8 O26 77.8(4) . . ?
O16 Mo4 O33 72.3(4) . . ?
O16 Mo4 O13 82.5(4) . . ?
O14 Mo4 O16 100.2(4) . . ?
O14 Mo4 O15 104.0(6) . . ?
O14 Mo4 O33 164.2(4) . . ?
O14 Mo4 O12 100.7(5) . . ?
O14 Mo4 O13 87.4(4) . . ?
O15 Mo4 O16 103.6(6) . . ?
O15 Mo4 O33 91.4(6) . . ?
O15 Mo4 O12 97.0(6) . . ?
O15 Mo4 O13 165.7(5) . . ?
O33 Mo4 O13 78.0(4) . . ?
O12 Mo4 O16 146.0(5) . . ?
O12 Mo4 O33 80.5(5) . . ?
O12 Mo4 O13 72.0(5) . . ?
O30 V5 O69 80.3(7) . . ?
O33 V5 O30 121.8(5) . . ?
O33 V5 O69 52.4(8) . . ?
O31 V5 O30 102.5(4) . . ?
O31 V5 O33 107.5(5) . . ?
O31 V5 O32 102.7(5) . . ?
O31 V5 O69 88.9(7) . . ?
O32 V5 O30 108.4(5) . . ?
O32 V5 O33 111.8(5) . . ?
O32 V5 O69 163.2(8) . . ?
O023 V1 O13 109.4(5) . . ?
O023 V1 O66 156.5(11) . . ?
O023 V1 O69 48.9(9) . . ?
O023 V1 O67 89.6(11) . . ?
O3 V1 O023 109.5(5) . . ?
O3 V1 O13 107.4(5) . . ?
O3 V1 O66 88.5(11) . . ?
O3 V1 O69 156.6(10) . . ?
O3 V1 O67 78.0(11) . . ?
O26 V1 O023 109.4(5) . . ?
O26 V1 O3 110.3(5) . . ?
O26 V1 O13 110.9(5) . . ?
O26 V1 O66 76.5(11) . . ?
O26 V1 O69 88.3(10) . . ?
O26 V1 O67 47.3(11) . . ?
O13 V1 O66 49.0(11) . . ?
O13 V1 O69 77.2(10) . . ?
O13 V1 O67 156.2(11) . . ?
O68 V1 O023 76.2(9) . . ?
O68 V1 O3 47.6(9) . . ?
O68 V1 O26 155.9(9) . . ?
O68 V1 O13 88.0(9) . . ?
O68 V1 O66 108.0(13) . . ?
O68 V1 O69 111.1(12) . . ?
O68 V1 O67 111.0(13) . . ?
O66 V1 O69 110.2(14) . . ?
O66 V1 O67 109.3(14) . . ?
O67 V1 O69 107.2(14) . . ?
N6 Co2 N5 89.9(5) . . ?
N6 Co2 N8 91.7(5) . . ?
N6 Co2 N7 93.4(6) . . ?
O44 Co2 N5 89.6(4) . . ?
O44 Co2 N6 174.1(6) . . ?
O44 Co2 N8 88.9(5) . . ?
O44 Co2 N7 92.5(6) . . ?
O45 Co2 N5 90.0(4) . . ?
O45 Co2 N6 89.2(6) . . ?
O45 Co2 O44 84.9(5) . . ?
O45 Co2 N8 90.4(5) . . ?
O45 Co2 N7 177.4(6) . . ?
N8 Co2 N5 178.4(5) . . ?
N7 Co2 N5 89.9(4) . . ?
N7 Co2 N8 89.6(5) . . ?
O40 Co1 N3 90.7(4) . . ?
O40 Co1 N2 176.6(4) . . ?
O40 Co1 N1 89.2(4) . . ?
O40 Co1 N4 89.2(4) . . ?
O41 Co1 O40 85.4(4) . . ?
O41 Co1 N3 175.8(4) . . ?
O41 Co1 N2 91.6(4) . . ?
O41 Co1 N1 88.3(4) . . ?
O41 Co1 N4 90.5(4) . . ?
N3 Co1 N2 92.3(5) . . ?
N3 Co1 N1 90.3(5) . . ?
N3 Co1 N4 90.8(5) . . ?
N2 Co1 N1 89.1(4) . . ?
N4 Co1 N2 92.4(4) . . ?
N4 Co1 N1 178.1(4) . . ?
O20 V4 O67 79.6(8) . . ?
O22 V4 O20 104.8(5) . . ?
O22 V4 O21 103.5(5) . . ?
O22 V4 O23 106.7(6) . . ?
O22 V4 O67 90.1(8) . . ?
O21 V4 O20 108.8(5) . . ?
O21 V4 O23 110.0(6) . . ?
O21 V4 O67 161.2(8) . . ?
O23 V4 O20 121.4(6) . . ?
O23 V4 O67 52.6(9) . . ?
O16 V3 O68 79.8(6) . . ?
O17 V3 O16 104.0(5) . . ?
O17 V3 O19 107.9(5) . . ?
O17 V3 O68 91.6(7) . . ?
O19 V3 O16 123.7(6) . . ?
O19 V3 O68 54.6(7) . . ?
O18 V3 O16 107.1(6) . . ?
O18 V3 O17 102.4(6) . . ?
O18 V3 O19 109.6(6) . . ?
O18 V3 O68 162.1(7) . . ?
N9 Co3 O49 90.3(7) . . ?
N9 Co3 O65 91.7(8) . . ?
N10 Co3 N9 178.0(6) . . ?
N10 Co3 O49 87.7(7) . . ?
N10 Co3 N12 89.0(5) . . ?
N10 Co3 O65 88.6(8) . . ?
N11 Co3 N9 90.7(5) . . ?
N11 Co3 N10 91.3(5) . . ?
N11 Co3 O49 177.0(8) . . ?
N11 Co3 N12 92.2(7) . . ?
N11 Co3 O65 76.7(9) . . ?
O48 Co3 N9 90.2(6) . . ?
O48 Co3 N10 89.4(6) . . ?
O48 Co3 N11 95.8(8) . . ?
O48 Co3 O49 87.0(9) . . ?
O48 Co3 N12 171.9(8) . . ?
O48 Co3 O51 68.2(12) . . ?
O48 Co3 O65 19.1(7) . . ?
N12 Co3 N9 91.1(5) . . ?
N12 Co3 O49 85.0(8) . . ?
N12 Co3 O65 168.6(9) . . ?
O51 Co3 N9 89.3(9) . . ?
O51 Co3 N10 88.7(9) . . ?
O51 Co3 N11 163.9(11) . . ?
O51 Co3 O49 18.9(9) . . ?
O51 Co3 N12 103.9(11) . . ?
O51 Co3 O65 87.2(13) . . ?
O65 Co3 O49 106.1(10) . . ?
O6 V2 Na62 82.9(4) . . ?
O6 V2 O66 80.4(8) . . ?
O8 V2 O6 106.5(6) . . ?
O8 V2 O9 111.4(7) . . ?
O8 V2 O7 105.0(7) . . ?
O8 V2 Na62 87.0(5) . . ?
O8 V2 O66 162.5(9) . . ?
O9 V2 O6 122.4(5) . . ?
O9 V2 Na62 139.3(5) . . ?
O9 V2 O66 53.0(9) . . ?
O7 V2 O6 104.8(5) . . ?
O7 V2 O9 105.4(5) . . ?
O7 V2 Na62 33.9(5) . . ?
O7 V2 O66 88.2(9) . . ?
O66 V2 Na62 110.0(8) . . ?
O43 Na1 C2 21.6(3) . . ?
O43 Na1 C1 50.1(3) . . ?
O42 Na1 O43 71.0(3) . . ?
O42 Na1 O39 93.8(4) . . ?
O42 Na1 C2 50.0(3) . . ?
O42 Na1 C1 21.5(3) . . ?
O42 Na1 O53 166.6(5) . . ?
O39 Na1 O43 93.4(4) . . ?
O39 Na1 C2 98.8(4) . . ?
O39 Na1 C1 99.1(4) . . ?
O39 Na1 O53 99.4(6) . . ?
C1 Na1 C2 28.7(3) . . ?
O53 Na1 O43 106.1(4) . . ?
O53 Na1 C2 125.1(4) . . ?
O53 Na1 C1 150.6(4) . . ?
O52 Na1 O43 166.6(5) . . ?
O52 Na1 O42 95.8(5) . . ?
O52 Na1 O39 85.5(6) . . ?
O52 Na1 C2 145.5(5) . . ?
O52 Na1 C1 116.8(5) . . ?
O52 Na1 O53 87.3(5) . . ?
Mo6 O20 Mo9 107.4(4) . . ?
V4 O20 Mo9 111.2(4) . . ?
V4 O20 Mo6 139.3(5) . . ?
Mo4 O16 Mo5 107.7(4) . . ?
V3 O16 Mo5 111.6(4) . . ?
V3 O16 Mo4 138.2(5) . . ?
C2 O43 Na1 113.0(9) . . ?
Mo2 O6 Mo7 108.9(4) . . ?
V2 O6 Mo7 111.5(4) . . ?
V2 O6 Mo2 137.1(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 . . ?
C1 O40 Co1 112.3(7) . . ?
Mo8 O30 Mo3 105.5(4) . . ?
V5 O30 Mo3 111.6(4) . . ?
V5 O30 Mo8 140.6(5) . . ?
C1 O42 Na1 113.5(8) . . ?
C2 O41 Co1 113.2(8) . . ?
Co3 N9 H9A 109.5 . . ?
Co3 N9 H9B 109.5 . . ?
Co3 N9 H9C 109.5 . . ?
H9A N9 H9B 109.5 . . ?
H9A N9 H9C 109.5 . . ?
H9B N9 H9C 109.5 . . ?
Mo2 O4 Na62 125.1(7) . . ?
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 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 . . ?
Mo5 O33 Mo4 105.3(5) . . ?
V5 O33 Mo5 138.4(6) . . ?
V5 O33 Mo4 111.0(5) . . ?
C3 O44 Co2 111.0(12) . . ?
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 . . ?
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 . . ?
Co2 O45 Na62 141.8(6) . . ?
C4 O45 Co2 116.2(12) . . ?
C4 O45 Na62 82.1(11) . . ?
Co3 N10 H10A 109.5 . . ?
Co3 N10 H10B 109.5 . . ?
Co3 N10 H10C 109.5 . . ?
H10A N10 H10B 109.5 . . ?
H10A N10 H10C 109.5 . . ?
H10B N10 H10C 109.5 . . ?
O31 Na58 O48 74.3(5) 2_665 . ?
O31 Na58 O54 77.7(7) 2_665 . ?
O31 Na58 C6 71.4(6) 2_665 . ?
O57 Na58 O31 95.5(11) . 2_665 ?
O57 Na58 O48 125.9(11) . . ?
O57 Na58 O54 172.1(11) . . ?
O57 Na58 C6 148.2(11) . . ?
O57 Na58 C29 144.8(17) . . ?
O48 Na58 O54 48.6(7) . . ?
O48 Na58 C6 23.6(6) . . ?
O59 Na58 O31 106.5(7) . 2_665 ?
O59 Na58 O57 84.0(12) . . ?
O59 Na58 O48 150.1(9) . . ?
O59 Na58 O54 101.8(9) . . ?
O59 Na58 C6 127.1(8) . . ?
O59 Na58 C29 131.2(16) . . ?
O54 Na58 C6 25.4(7) . . ?
O65 Na58 O31 80.2(7) . 2_665 ?
O65 Na58 O57 114.5(13) . . ?
O65 Na58 O48 13.0(7) . . ?
O65 Na58 O59 160.1(10) . . ?
O65 Na58 O54 60.7(9) . . ?
O65 Na58 C6 36.3(8) . . ?
O65 Na58 C29 31.0(14) . . ?
O64 Na58 O31 98(2) . 2_665 ?
O64 Na58 O57 166(2) . . ?
O64 Na58 O48 59(2) . . ?
O64 Na58 O59 92(2) . . ?
O64 Na58 O54 21(2) . . ?
O64 Na58 C6 40(2) . . ?
O64 Na58 O65 68(2) . . ?
O64 Na58 C29 41(2) . . ?
C29 Na58 O31 75.9(13) . 2_665 ?
C29 Na58 O48 19.0(13) . . ?
C29 Na58 O54 29.7(14) . . ?
C29 Na58 C6 6.5(14) . . ?
Mo4 O12 Mo3 120.6(7) . . ?
Mo2 O2 Mo9 123.6(7) . . ?
Mo9 O39 Na1 161.6(7) . . ?
Mo9 O19 Mo6 103.9(5) . . ?
V3 O19 Mo9 137.8(6) . . ?
V3 O19 Mo6 111.7(5) . . ?
Mo8 O27 Mo7 123.3(8) . . ?
V5 O31 Na58 138.6(6) . 2_665 ?
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 . . ?
O43 C2 Na1 45.4(7) . . ?
O43 C2 O41 125.7(12) . . ?
O43 C2 C1 119.3(11) . . ?
O41 C2 Na1 166.6(8) . . ?
O41 C2 C1 114.9(11) . . ?
C1 C2 Na1 74.6(7) . . ?
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 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 . . ?
O40 C1 Na1 166.4(8) . . ?
O40 C1 C2 114.0(10) . . ?
O42 C1 Na1 45.0(6) . . ?
O42 C1 O40 125.2(11) . . ?
O42 C1 C2 120.8(11) . . ?
C2 C1 Na1 76.7(7) . . ?
Mo6 O36 Mo5 123.2(8) . . ?
Co3 N11 H11A 109.5 . . ?
Co3 N11 H11B 109.5 . . ?
Co3 N11 H11C 109.5 . . ?
H11A N11 H11B 109.5 . . ?
H11A N11 H11C 109.5 . . ?
H11B N11 H11C 109.5 . . ?
V2 O8 Na62 140.6(10) . 2_766 ?
Mo3 O9 Mo8 105.8(5) . . ?
V2 O9 Mo3 137.8(6) . . ?
V2 O9 Mo8 111.2(5) . . ?
Mo7 O23 Mo2 104.2(5) . . ?
V4 O23 Mo7 138.1(6) . . ?
V4 O23 Mo2 112.0(6) . . ?
V2 O7 Na62 122.5(8) . . ?
Na1 O53 H53A 116.6 . . ?
Na1 O53 H53B 116.5 . . ?
H53A O53 H53B 97.1 . . ?
C4 O47 Na62 88.3(12) . . ?
Na58 O57 H57A 120.0 . . ?
Na58 O57 H57B 120.0 . . ?
H57A O57 H57B 120.0 . . ?
Mo5 O023 Mo6 91.9(4) . . ?
V1 O023 Mo5 130.5(5) . . ?
V1 O023 Mo6 131.0(6) . . ?
O69 O023 Mo5 72.8(12) . . ?
O69 O023 Mo6 161.0(13) . . ?
O69 O023 V1 67.8(12) . . ?
O45 C4 C3 112.3(14) . . ?
O45 C4 Na62 70.5(10) . . ?
O47 C4 O45 127(2) . . ?
O47 C4 C3 120.4(17) . . ?
O47 C4 Na62 64.6(12) . . ?
C3 C4 Na62 148.8(10) . . ?
Mo9 O3 Mo2 91.1(3) . . ?
V1 O3 Mo9 130.7(6) . . ?
V1 O3 Mo2 130.3(6) . . ?
O68 O3 Mo9 76.2(11) . . ?
O68 O3 Mo2 165.5(12) . . ?
O68 O3 V1 64.2(11) . . ?
C5 O49 Co3 101.3(16) . . ?
O51 O49 Co3 69(3) . . ?
O51 O49 C5 32(3) . . ?
Co3 O48 Na58 139.0(10) . . ?
C6 O48 Co3 117.3(19) . . ?
C6 O48 Na58 100.9(17) . . ?
C6 O48 C23 17.1(15) . . ?
C23 O48 Co3 100.4(16) . . ?
C23 O48 Na58 116.6(15) . . ?
O65 O48 Co3 93(3) . . ?
O65 O48 Na58 51(3) . . ?
O65 O48 C6 149(4) . . ?
O65 O48 C23 166(4) . . ?
O65 O48 C29 112(5) . . ?
C29 O48 Co3 154(5) . . ?
C29 O48 Na58 67(4) . . ?
C29 O48 C6 37(4) . . ?
C29 O48 C23 54(4) . . ?
Co3 N12 H12A 109.5 . . ?
Co3 N12 H12B 109.5 . . ?
Co3 N12 H12C 109.5 . . ?
H12A N12 H12B 109.5 . . ?
H12A N12 H12C 109.5 . . ?
H12B N12 H12C 109.5 . . ?
Mo7 O26 Mo8 90.9(4) . . ?
V1 O26 Mo7 130.8(5) . . ?
V1 O26 Mo8 130.4(5) . . ?
O67 O26 Mo7 72.8(13) . . ?
O67 O26 Mo8 161.6(15) . . ?
O67 O26 V1 68.1(14) . . ?
Na1 O52 H52A 115.9 . . ?
Na1 O52 H52B 116.0 . . ?
H52A O52 H52B 98.2 . . ?
O44 C3 C4 115.5(13) . . ?
O46 C3 O44 124(2) . . ?
O46 C3 C4 120.6(19) . . ?
O4 Na62 V2 69.7(4) . . ?
O4 Na62 C4 66.6(6) . . ?
O45 Na62 V2 106.5(6) . . ?
O45 Na62 O4 77.7(6) . . ?
O45 Na62 C4 27.4(5) . . ?
O8 Na62 V2 114.7(7) 2_766 . ?
O8 Na62 O4 172.8(10) 2_766 . ?
O8 Na62 O45 105.6(8) 2_766 . ?
O8 Na62 C4 113.4(9) 2_766 . ?
O7 Na62 V2 23.5(4) . . ?
O7 Na62 O4 74.4(6) . . ?
O7 Na62 O45 85.5(7) . . ?
O7 Na62 O8 112.0(9) . 2_766 ?
O7 Na62 O47 131.4(9) . . ?
O7 Na62 C4 105.6(8) . . ?
O47 Na62 V2 141.0(7) . . ?
O47 Na62 O4 73.3(7) . . ?
O47 Na62 O45 52.8(6) . . ?
O47 Na62 O8 103.4(8) . 2_766 ?
O47 Na62 C4 27.1(5) . . ?
C4 Na62 V2 121.1(6) . . ?
O62 Na62 V2 88(2) . . ?
O62 Na62 O4 89(2) . . ?
O62 Na62 O45 155(3) . . ?
O62 Na62 O8 85(2) . 2_766 ?
O62 Na62 O7 111(2) . . ?
O62 Na62 O47 103(2) . . ?
O62 Na62 C4 128(2) . . ?
Mo4 O13 Mo3 91.7(4) . . ?
V1 O13 Mo3 128.5(6) . . ?
V1 O13 Mo4 131.4(6) . . ?
O66 O13 Mo3 72.5(13) . . ?
O66 O13 Mo4 162.6(14) . . ?
O66 O13 V1 65.9(13) . . ?
Na58 O59 H59A 120.0 . . ?
Na58 O59 H59B 120.0 . . ?
H59A O59 H59B 120.0 . . ?
O49 C5 O58 168(2) . . ?
O50 C5 O49 115(3) . . ?
O50 C5 C6 125(3) . . ?
O50 C5 O58 76(2) . . ?
O51 C5 O49 20(2) . . ?
O51 C5 O50 136(4) . . ?
O51 C5 C6 99(3) . . ?
O51 C5 O58 148(3) . . ?
C6 C5 O49 120(2) . . ?
C6 C5 O58 48.8(19) . . ?
C23 C5 O49 129(4) . . ?
C23 C5 O50 115(4) . . ?
C23 C5 O51 109(4) . . ?
C23 C5 C6 11(3) . . ?
C23 C5 O58 39(3) . . ?
C5 O50 C23 24.7(15) . . ?
C5 O50 O58 63(2) . . ?
C23 O50 O58 38.5(16) . . ?
O49 O51 Co3 92(4) . . ?
O49 O51 C5 127(5) . . ?
O49 O51 C6 174(4) . . ?
O49 O51 C23 158(5) . . ?
C5 O51 Co3 141(3) . . ?
C5 O51 C6 48(2) . . ?
C5 O51 C23 31(2) . . ?
C6 O51 Co3 92.3(16) . . ?
C23 O51 Co3 110(2) . . ?
C23 O51 C6 17.6(15) . . ?
C6 O54 Na58 92.6(19) . . ?
C6 O54 C23 19.0(14) . . ?
C6 O54 O64 102(3) . . ?
C6 O54 C29 33(2) . . ?
C23 O54 Na58 110.3(17) . . ?
O58 O54 Na58 150(2) . . ?
O58 O54 C6 61(3) . . ?
O58 O54 C23 42(2) . . ?
O58 O54 O64 163(3) . . ?
O58 O54 C29 95(3) . . ?
O64 O54 Na58 21(2) . . ?
O64 O54 C23 121(3) . . ?
C29 O54 Na58 61(3) . . ?
C29 O54 C23 52(3) . . ?
C29 O54 O64 69(3) . . ?
O48 C6 Na58 55.5(16) . . ?
O48 C6 C5 115(2) . . ?
O48 C6 O51 82.2(17) . . ?
O48 C6 O54 116(3) . . ?
O48 C6 O58 168(3) . . ?
O48 C6 O65 10.4(13) . . ?
C5 C6 Na58 163.5(17) . . ?
C5 C6 O51 32.4(14) . . ?
C5 C6 O65 124.9(19) . . ?
O51 C6 Na58 135.2(15) . . ?
O51 C6 O65 92.6(15) . . ?
O54 C6 Na58 62.0(17) . . ?
O54 C6 C5 129(3) . . ?
O54 C6 O51 162(3) . . ?
O54 C6 O65 106(3) . . ?
C23 C6 Na58 162(4) . . ?
C23 C6 O48 126(5) . . ?
C23 C6 C5 13(3) . . ?
C23 C6 O51 45(4) . . ?
C23 C6 O54 117(5) . . ?
C23 C6 O58 65(4) . . ?
C23 C6 O65 137(4) . . ?
C23 C6 C29 167(7) . . ?
O58 C6 Na58 113(2) . . ?
O58 C6 C5 77(3) . . ?
O58 C6 O51 109(3) . . ?
O58 C6 O54 53(2) . . ?
O58 C6 O65 158(3) . . ?
O65 C6 Na58 46.0(11) . . ?
C29 C6 Na58 21(4) . . ?
C29 C6 O48 41(4) . . ?
C29 C6 C5 155(5) . . ?
C29 C6 O51 123(5) . . ?
C29 C6 O54 75(5) . . ?
C29 C6 O58 128(6) . . ?
C29 C6 O65 31(5) . . ?
O48 C23 O50 161(3) . . ?
C5 C23 O48 122(3) . . ?
C5 C23 O50 40(3) . . ?
C5 C23 O51 40(3) . . ?
C5 C23 O54 157(4) . . ?
C5 C23 O58 115(5) . . ?
C5 C23 C29 150(4) . . ?
O51 C23 O48 82(2) . . ?
O51 C23 O50 80(3) . . ?
O51 C23 O54 162(3) . . ?
O54 C23 O48 80(2) . . ?
O54 C23 O50 117(2) . . ?
C6 C23 O48 36(3) . . ?
C6 C23 C5 156(6) . . ?
C6 C23 O50 159(5) . . ?
C6 C23 O51 118(5) . . ?
C6 C23 O54 44(4) . . ?
C6 C23 O58 86(5) . . ?
C6 C23 C29 7(4) . . ?
O58 C23 O48 123(4) . . ?
O58 C23 O50 75(3) . . ?
O58 C23 O51 155(4) . . ?
O58 C23 O54 42(2) . . ?
O58 C23 C29 93(4) . . ?
C29 C23 O48 30(2) . . ?
C29 C23 O50 166(3) . . ?
C29 C23 O51 111(3) . . ?
C29 C23 O54 51(3) . . ?
C5 O58 O50 40.8(14) . . ?
C5 O58 C29 74(2) . . ?
O50 O58 C29 114(3) . . ?
O54 O58 C5 121(3) . . ?
O54 O58 O50 161(3) . . ?
O54 O58 C6 66(3) . . ?
O54 O58 C29 47(2) . . ?
C6 O58 C5 54(2) . . ?
C6 O58 O50 95(3) . . ?
C6 O58 C29 19(2) . . ?
C23 O58 C5 26(2) . . ?
C23 O58 O50 66(3) . . ?
C23 O58 O54 95(4) . . ?
C23 O58 C6 29.1(19) . . ?
C23 O58 C29 48(3) . . ?
Co3 O65 Na58 159.0(13) . . ?
O48 O65 Co3 67(3) . . ?
O48 O65 Na58 116(3) . . ?
O48 O65 C6 21(3) . . ?
O48 O65 C29 39(3) . . ?
C6 O65 Co3 87.9(14) . . ?
C6 O65 Na58 97.7(14) . . ?
C29 O65 Co3 106(3) . . ?
C29 O65 Na58 81(3) . . ?
C29 O65 C6 18(3) . . ?
Na58 O64 O54 138(4) . . ?
Na58 O64 C29 102(4) . . ?
O54 O64 C29 52(3) . . ?
O48 C29 Na58 95(5) . . ?
O48 C29 O54 172(7) . . ?
O48 C29 C23 97(5) . . ?
O48 C29 O58 135(6) . . ?
O48 C29 O65 29(3) . . ?
O48 C29 O64 127(6) . . ?
O54 C29 Na58 89(3) . . ?
O54 C29 C23 77(4) . . ?
O54 C29 O58 38(2) . . ?
O54 C29 O64 59(3) . . ?
C6 C29 Na58 153(6) . . ?
C6 C29 O48 102(7) . . ?
C6 C29 O54 71(5) . . ?
C6 C29 C23 6(3) . . ?
C6 C29 O58 33(4) . . ?
C6 C29 O65 131(7) . . ?
C6 C29 O64 130(7) . . ?
C23 C29 Na58 155(4) . . ?
C23 C29 O58 39(2) . . ?
C23 C29 O64 136(5) . . ?
O58 C29 Na58 126(3) . . ?
O65 C29 Na58 68(3) . . ?
O65 C29 O54 157(5) . . ?
O65 C29 C23 126(5) . . ?
O65 C29 O58 164(5) . . ?
O65 C29 O64 99(4) . . ?
O64 C29 Na58 36(2) . . ?
O64 C29 O58 97(3) . . ?
Mo9 O68 V3 90.4(8) . . ?
V1 O68 Mo9 129.5(13) . . ?
V1 O68 V3 133.2(13) . . ?
O3 O68 Mo9 70.8(11) . . ?
O3 O68 V1 68.2(11) . . ?
O3 O68 V3 158.5(16) . . ?
Mo3 O66 V2 92.0(11) . . ?
V1 O66 Mo3 127.5(16) . . ?
V1 O66 V2 133.5(16) . . ?
O13 O66 Mo3 72.1(13) . . ?
O13 O66 V1 65.1(13) . . ?
O13 O66 V2 161(2) . . ?
Mo5 O69 V5 94.1(10) . . ?
V1 O69 Mo5 125.7(14) . . ?
V1 O69 V5 131.9(14) . . ?
O023 O69 Mo5 71.2(12) . . ?
O023 O69 V5 164.5(18) . . ?
O023 O69 V1 63.3(11) . . ?
Mo7 O67 V4 92.4(10) . . ?
V1 O67 Mo7 128.4(16) . . ?
V1 O67 V4 130.9(16) . . ?
O26 O67 Mo7 73.1(14) . . ?
O26 O67 V1 64.7(13) . . ?
O26 O67 V4 164(2) . . ?

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
Mo9 O3 O68 V1 149.8(8) . . . . ?
Mo9 O3 O68 V3 -30(4) . . . . ?
Mo7 O26 O67 V1 -149.4(9) . . . . ?
Mo7 O26 O67 V4 23(7) . . . . ?
Mo3 O13 O66 V1 148.8(10) . . . . ?
Mo3 O13 O66 V2 -32(6) . . . . ?
Mo5 O023 O69 V5 19(6) . . . . ?
Mo5 O023 O69 V1 -149.4(8) . . . . ?
Mo2 O3 O68 Mo9 29(5) . . . . ?
Mo2 O3 O68 V1 179(4) . . . . ?
Mo2 O3 O68 V3 -1(9) . . . . ?
Mo6 O023 O69 Mo5 -37(4) . . . . ?
Mo6 O023 O69 V5 -18(10) . . . . ?
Mo6 O023 O69 V1 174(4) . . . . ?
Mo8 O26 O67 Mo7 -29(5) . . . . ?
Mo8 O26 O67 V1 -179(4) . . . . ?
Mo8 O26 O67 V4 -6(12) . . . . ?
Mo4 O13 O66 Mo3 25(5) . . . . ?
Mo4 O13 O66 V1 174(4) . . . . ?
Mo4 O13 O66 V2 -7(11) . . . . ?
V1 O023 O69 Mo5 149.4(8) . . . . ?
V1 O023 O69 V5 169(7) . . . . ?
V1 O3 O68 Mo9 -149.8(8) . . . . ?
V1 O3 O68 V3 180(5) . . . . ?
V1 O26 O67 Mo7 149.4(9) . . . . ?
V1 O26 O67 V4 173(8) . . . . ?
V1 O13 O66 Mo3 -148.8(10) . . . . ?
V1 O13 O66 V2 179(7) . . . . ?
Co2 O44 C3 C4 -2.7(14) . . . . ?
Co2 O44 C3 O46 -179.8(12) . . . . ?
Co2 O45 C4 O47 -177.2(12) . . . . ?
Co2 O45 C4 C3 2.0(14) . . . . ?
Co2 O45 C4 Na62 -144.7(8) . . . . ?
Co1 O40 C1 Na1 137(3) . . . . ?
Co1 O40 C1 O42 177.1(9) . . . . ?
Co1 O40 C1 C2 -3.1(11) . . . . ?
Co1 O41 C2 Na1 -132(4) . . . . ?
Co1 O41 C2 O43 -176.7(11) . . . . ?
Co1 O41 C2 C1 1.5(12) . . . . ?
Co3 O49 C5 O50 179(2) . . . . ?
Co3 O49 C5 O51 -3(5) . . . . ?
Co3 O49 C5 C6 2(2) . . . . ?
Co3 O49 C5 C23 -4(5) . . . . ?
Co3 O49 C5 O58 0(11) . . . . ?
Co3 O49 O51 C5 177(6) . . . . ?
Co3 O49 O51 C23 177(13) . . . . ?
Co3 O48 C6 Na58 164.5(17) . . . . ?
Co3 O48 C6 C5 0(3) . . . . ?
Co3 O48 C6 O51 0.1(17) . . . . ?
Co3 O48 C6 O54 178.3(18) . . . . ?
Co3 O48 C6 C23 7(6) . . . . ?
Co3 O48 C6 O58 171(13) . . . . ?
Co3 O48 C6 O65 -173(8) . . . . ?
Co3 O48 C6 C29 -176(6) . . . . ?
Co3 O48 C23 C5 -7(4) . . . . ?
Co3 O48 C23 O50 -17(8) . . . . ?
Co3 O48 C23 O51 -2.4(18) . . . . ?
Co3 O48 C23 O54 -179.9(13) . . . . ?
Co3 O48 C23 C6 -174(6) . . . . ?
Co3 O48 C23 O58 -178(3) . . . . ?
Co3 O48 C23 C29 -176(5) . . . . ?
Co3 O48 O65 Na58 -157.2(16) . . . . ?
Co3 O48 O65 C6 173(7) . . . . ?
Co3 O48 O65 C29 175(5) . . . . ?
Co3 O48 C29 Na58 167(7) . . . . ?
Co3 O48 C29 C6 9(13) . . . . ?
Co3 O48 C29 C23 10(11) . . . . ?
Co3 O48 C29 O58 11(14) . . . . ?
Co3 O48 C29 O65 -170(11) . . . . ?
Co3 O48 C29 O64 -175(4) . . . . ?
Co3 O51 C6 Na58 -18(2) . . . . ?
Co3 O51 C6 O48 -0.1(15) . . . . ?
Co3 O51 C6 C5 179(3) . . . . ?
Co3 O51 C6 O54 -175(7) . . . . ?
Co3 O51 C6 C23 -172(5) . . . . ?
Co3 O51 C6 O58 -178(2) . . . . ?
Co3 O51 C6 O65 1.2(14) . . . . ?
Co3 O51 C6 C29 3(6) . . . . ?
Co3 O51 C23 O48 2.4(18) . . . . ?
Co3 O51 C23 C5 176(4) . . . . ?
Co3 O51 C23 O50 177.9(18) . . . . ?
Co3 O51 C23 O54 10(9) . . . . ?
Co3 O51 C23 C6 8(6) . . . . ?
Co3 O51 C23 O58 173(7) . . . . ?
Co3 O51 C23 C29 6(4) . . . . ?
Co3 O65 C29 Na58 159.7(15) . . . . ?
Co3 O65 C29 O48 4(5) . . . . ?
Co3 O65 C29 O54 171(11) . . . . ?
Co3 O65 C29 C6 2(9) . . . . ?
Co3 O65 C29 C23 4(5) . . . . ?
Co3 O65 C29 O58 7(16) . . . . ?
Co3 O65 C29 O64 -180(2) . . . . ?
Na1 O43 C2 O41 166.9(10) . . . . ?
Na1 O43 C2 C1 -11.3(14) . . . . ?
Na1 O42 C1 O40 -167.7(9) . . . . ?
Na1 O42 C1 C2 12.5(13) . . . . ?
Na1 C2 C1 O40 171.1(9) . . . . ?
Na1 C2 C1 O42 -9.1(10) . . . . ?
O20 Mo9 O39 Na1 -18(2) . . . . ?
O20 Mo6 O36 Mo5 -65.8(11) . . . . ?
O20 V4 O23 Mo7 97.1(14) . . . . ?
O20 V4 O23 Mo2 -50.6(8) . . . . ?
O16 Mo4 O12 Mo3 64.8(11) . . . . ?
O16 V3 O19 Mo9 -97.7(12) . . . . ?
O16 V3 O19 Mo6 47.8(8) . . . . ?
O14 Mo4 O12 Mo3 -62.2(8) . . . . ?
O43 C2 C1 Na1 8.3(11) . . . . ?
O43 C2 C1 O40 179.4(11) . . . . ?
O43 C2 C1 O42 -0.8(18) . . . . ?
O6 Mo2 O4 Na62 39.3(8) . . . . ?
O6 Mo2 O2 Mo9 69.0(11) . . . . ?
O6 V2 O8 Na62 135.2(12) . . . 2_766 ?
O6 V2 O9 Mo3 -100.1(12) . . . . ?
O6 V2 O9 Mo8 49.5(8) . . . . ?
O6 V2 O7 Na62 -51.7(9) . . . . ?
O1 Mo9 O39 Na1 165(2) . . . . ?
O11 Mo3 O9 Mo8 -173.5(5) . . . . ?
O11 Mo3 O9 V2 -22.8(13) . . . . ?
O30 Mo3 O9 Mo8 -7.5(4) . . . . ?
O30 Mo3 O9 V2 143.2(13) . . . . ?
O30 Mo8 O27 Mo7 -61.8(12) . . . . ?
O30 V5 O33 Mo5 97.8(11) . . . . ?
O30 V5 O33 Mo4 -51.3(7) . . . . ?
O30 V5 O31 Na58 78.2(9) . . . 2_665 ?
O28 Mo8 O27 Mo7 62.7(10) . . . . ?
O41 C2 C1 Na1 -170.0(10) . . . . ?
O41 C2 C1 O40 1.1(15) . . . . ?
O41 C2 C1 O42 -179.1(11) . . . . ?
O10 Mo3 O9 Mo8 78.8(6) . . . . ?
O10 Mo3 O9 V2 -130.5(12) . . . . ?
O22 V4 O20 Mo9 174.8(5) . . . . ?
O22 V4 O20 Mo6 14.2(8) . . . . ?
O22 V4 O23 Mo7 -22.7(16) . . . . ?
O22 V4 O23 Mo2 -170.4(6) . . . . ?
N9 Co3 O48 Na58 67.2(13) . . . . ?
N9 Co3 O48 C6 -89.3(17) . . . . ?
N9 Co3 O48 C23 -87.2(13) . . . . ?
N9 Co3 O48 O65 94(3) . . . . ?
N9 Co3 O48 C29 -95(9) . . . . ?
N9 Co3 O51 O49 -93(3) . . . . ?
N9 Co3 O51 C5 91(4) . . . . ?
N9 Co3 O51 C6 90.6(12) . . . . ?
N9 Co3 O51 C23 88(2) . . . . ?
O4 Mo2 O6 Mo7 173.7(4) . . . . ?
O4 Mo2 O6 V2 14.3(8) . . . . ?
O4 Mo2 O2 Mo9 -58.8(9) . . . . ?
O17 V3 O16 Mo5 -174.7(5) . . . . ?
O17 V3 O16 Mo4 -15.3(9) . . . . ?
O17 V3 O19 Mo9 23.7(14) . . . . ?
O17 V3 O19 Mo6 169.2(6) . . . . ?
O15 Mo4 O12 Mo3 -167.9(8) . . . . ?
O38 Mo6 O36 Mo5 60.7(9) . . . . ?
O33 Mo4 O12 Mo3 101.9(8) . . . . ?
O33 V5 O30 Mo3 53.7(6) . . . . ?
O33 V5 O30 Mo8 -105.6(8) . . . . ?
O33 V5 O31 Na58 -152.3(9) . . . 2_665 ?
O45 C4 C3 O44 0.6(17) . . . . ?
O45 C4 C3 O46 177.7(14) . . . . ?
N10 Co3 O48 Na58 -114.7(13) . . . . ?
N10 Co3 O48 C6 88.7(17) . . . . ?
N10 Co3 O48 C23 90.9(13) . . . . ?
N10 Co3 O48 O65 -87(3) . . . . ?
N10 Co3 O48 C29 83(9) . . . . ?
N10 Co3 O51 O49 87(3) . . . . ?
N10 Co3 O51 C5 -89(4) . . . . ?
N10 Co3 O51 C6 -89.8(12) . . . . ?
N10 Co3 O51 C23 -92(2) . . . . ?
Na58 O48 C6 C5 -164.7(18) . . . . ?
Na58 O48 C6 O51 -164.4(12) . . . . ?
Na58 O48 C6 O54 14(2) . . . . ?
Na58 O48 C6 C23 -157(5) . . . . ?
Na58 O48 C6 O58 7(14) . . . . ?
Na58 O48 C6 O65 23(6) . . . . ?
Na58 O48 C6 C29 20(6) . . . . ?
Na58 O48 C23 C5 -169(4) . . . . ?
Na58 O48 C23 O50 -178(7) . . . . ?
Na58 O48 C23 O51 -163.9(15) . . . . ?
Na58 O48 C23 O54 18.6(17) . . . . ?
Na58 O48 C23 C6 25(6) . . . . ?
Na58 O48 C23 O58 21(4) . . . . ?
Na58 O48 C23 C29 23(5) . . . . ?
Na58 O48 O65 Co3 157.2(16) . . . . ?
Na58 O48 O65 C6 -29(8) . . . . ?
Na58 O48 O65 C29 -27(6) . . . . ?
Na58 O48 C29 C6 -159(7) . . . . ?
Na58 O48 C29 C23 -158(4) . . . . ?
Na58 O48 C29 O58 -156(8) . . . . ?
Na58 O48 C29 O65 23(5) . . . . ?
Na58 O48 C29 O64 18(4) . . . . ?
Na58 O54 C6 O48 -13(2) . . . . ?
Na58 O54 C6 C5 165(2) . . . . ?
Na58 O54 C6 O51 161(7) . . . . ?
Na58 O54 C6 C23 159(5) . . . . ?
Na58 O54 C6 O58 165(2) . . . . ?
Na58 O54 C6 O65 -14.5(16) . . . . ?
Na58 O54 C6 C29 -17(4) . . . . ?
Na58 O54 C23 O48 -16.8(16) . . . . ?
Na58 O54 C23 C5 180(9) . . . . ?
Na58 O54 C23 O50 169.2(18) . . . . ?
Na58 O54 C23 O51 -25(9) . . . . ?
Na58 O54 C23 C6 -22(5) . . . . ?
Na58 O54 C23 O58 166(3) . . . . ?
Na58 O54 C23 C29 -20(3) . . . . ?
Na58 O54 O58 C5 -30(7) . . . . ?
Na58 O54 O58 O50 -36(13) . . . . ?
Na58 O54 O58 C6 -31(5) . . . . ?
Na58 O54 O58 C23 -28(6) . . . . ?
Na58 O54 O58 C29 -32(4) . . . . ?
Na58 O54 O64 C29 62(5) . . . . ?
Na58 O54 C29 C6 161(5) . . . . ?
Na58 O54 C29 C23 159(3) . . . . ?
Na58 O54 C29 O58 163(2) . . . . ?
Na58 O54 C29 O65 -11(11) . . . . ?
Na58 O54 C29 O64 -21(2) . . . . ?
Na58 C6 C23 O48 -89(13) . . . . ?
Na58 C6 C23 C5 -119(15) . . . . ?
Na58 C6 C23 O50 112(15) . . . . ?
Na58 C6 C23 O51 -99(13) . . . . ?
Na58 C6 C23 O54 82(13) . . . . ?
Na58 C6 C23 O58 87(13) . . . . ?
Na58 C6 C23 C29 -81(32) . . . . ?
Na58 C6 O58 C5 -166(2) . . . . ?
Na58 C6 O58 O50 -167.8(14) . . . . ?
Na58 C6 O58 O54 14(2) . . . . ?
Na58 C6 O58 C23 -160(5) . . . . ?
Na58 C6 O58 C29 17(6) . . . . ?
Na58 C6 O65 Co3 159.7(14) . . . . ?
Na58 C6 O65 O48 154(7) . . . . ?
Na58 C6 O65 C29 -22(8) . . . . ?
Na58 C6 C29 O48 127(15) . . . . ?
Na58 C6 C29 O54 -47(11) . . . . ?
Na58 C6 C29 C23 117(30) . . . . ?
Na58 C6 C29 O58 -49(15) . . . . ?
Na58 C6 C29 O65 129(17) . . . . ?
Na58 C6 C29 O64 -49(10) . . . . ?
Na58 O65 C29 O48 -155(5) . . . . ?
Na58 O65 C29 O54 11(12) . . . . ?
Na58 O65 C29 C6 -157(8) . . . . ?
Na58 O65 C29 C23 -156(5) . . . . ?
Na58 O65 C29 O58 -153(15) . . . . ?
Na58 O65 C29 O64 20(3) . . . . ?
Na58 O64 C29 O48 -30(7) . . . . ?
Na58 O64 C29 O54 143(4) . . . . ?
Na58 O64 C29 C6 145(7) . . . . ?
Na58 O64 C29 C23 143(5) . . . . ?
Na58 O64 C29 O58 145(3) . . . . ?
Na58 O64 C29 O65 -33(4) . . . . ?
O12 Mo3 O9 Mo8 -44.8(13) . . . . ?
O12 Mo3 O9 V2 105.9(13) . . . . ?
O2 Mo9 O39 Na1 63(2) . . . . ?
O2 Mo2 O6 Mo7 45.2(8) . . . . ?
O2 Mo2 O6 V2 -114.2(8) . . . . ?
O2 Mo2 O4 Na62 -169.4(8) . . . . ?
O5 Mo2 O6 Mo7 -80.7(5) . . . . ?
O5 Mo2 O6 V2 119.8(7) . . . . ?
O5 Mo2 O4 Na62 -68.5(8) . . . . ?
O5 Mo2 O2 Mo9 -163.1(8) . . . . ?
O29 Mo8 O27 Mo7 168.1(9) . . . . ?
O19 Mo9 O39 Na1 -93(2) . . . . ?
O19 Mo6 O36 Mo5 -104.5(9) . . . . ?
O19 V3 O16 Mo5 -51.5(7) . . . . ?
O19 V3 O16 Mo4 107.9(8) . . . . ?
O31 V5 O30 Mo3 173.7(4) . . . . ?
O31 V5 O30 Mo8 14.5(8) . . . . ?
O31 V5 O33 Mo5 -19.8(13) . . . . ?
O31 V5 O33 Mo4 -168.9(5) . . . . ?
O31 Na58 O64 O54 -12(5) 2_665 . . . ?
O31 Na58 O64 C29 -57(3) 2_665 . . . ?
O21 V4 O20 Mo9 -75.0(5) . . . . ?
O21 V4 O20 Mo6 124.3(7) . . . . ?
O21 V4 O23 Mo7 -134.3(13) . . . . ?
O21 V4 O23 Mo2 78.0(8) . . . . ?
N11 Co3 O48 Na58 -23.5(14) . . . . ?
N11 Co3 O48 C6 180.0(17) . . . . ?
N11 Co3 O48 C23 -177.9(13) . . . . ?
N11 Co3 O48 O65 4(3) . . . . ?
N11 Co3 O48 C29 174(9) . . . . ?
N11 Co3 O51 O49 177(2) . . . . ?
N11 Co3 O51 C5 1(7) . . . . ?
N11 Co3 O51 C6 0(4) . . . . ?
N11 Co3 O51 C23 -2(5) . . . . ?
O8 V2 O6 Mo7 77.9(6) . . . . ?
O8 V2 O6 Mo2 -123.1(8) . . . . ?
O8 V2 O9 Mo3 132.4(12) . . . . ?
O8 V2 O9 Mo8 -78.0(9) . . . . ?
O8 V2 O7 Na62 60.3(10) . . . . ?
O9 Mo8 O27 Mo7 -102.6(9) . . . . ?
O9 V2 O6 Mo7 -51.8(6) . . . . ?
O9 V2 O6 Mo2 107.3(7) . . . . ?
O9 V2 O8 Na62 -89.1(14) . . . 2_766 ?
O9 V2 O7 Na62 178.0(9) . . . . ?
O23 Mo2 O6 Mo7 6.6(5) . . . . ?
O23 Mo2 O6 V2 -152.8(8) . . . . ?
O23 Mo2 O4 Na62 98.3(19) . . . . ?
O23 Mo2 O2 Mo9 106.5(10) . . . . ?
O23 V4 O20 Mo9 54.1(6) . . . . ?
O23 V4 O20 Mo6 -106.5(7) . . . . ?
O7 V2 O6 Mo7 -171.2(5) . . . . ?
O7 V2 O6 Mo2 -12.1(8) . . . . ?
O7 V2 O8 Na62 24.4(15) . . . 2_766 ?
O7 V2 O9 Mo3 19.0(14) . . . . ?
O7 V2 O9 Mo8 168.7(6) . . . . ?
O32 V5 O30 Mo3 -78.1(5) . . . . ?
O32 V5 O30 Mo8 122.6(7) . . . . ?
O32 V5 O33 Mo5 -131.9(11) . . . . ?
O32 V5 O33 Mo4 79.0(7) . . . . ?
O32 V5 O31 Na58 -34.2(10) . . . 2_665 ?
O47 C4 C3 O44 179.8(13) . . . . ?
O47 C4 C3 O46 -3(2) . . . . ?
O57 Na58 O64 O54 169(6) . . . . ?
O57 Na58 O64 C29 123(9) . . . . ?
O023 Mo6 O36 Mo5 -24.1(7) . . . . ?
O023 V1 O3 Mo9 8.2(8) . . . . ?
O023 V1 O3 Mo2 -131.4(7) . . . . ?
O023 V1 O3 O68 48.2(13) . . . . ?
O023 V1 O26 Mo7 110.4(7) . . . . ?
O023 V1 O26 Mo8 -110.1(7) . . . . ?
O023 V1 O26 O67 70.5(15) . . . . ?
O023 V1 O13 Mo3 130.1(7) . . . . ?
O023 V1 O13 Mo4 -8.5(9) . . . . ?
O023 V1 O13 O66 169.2(14) . . . . ?
O023 V1 O68 Mo9 -95.7(15) . . . . ?
O023 V1 O68 V3 46.4(15) . . . . ?
O023 V1 O68 O3 -133.6(11) . . . . ?
O023 V1 O66 Mo3 12(4) . . . . ?
O023 V1 O66 V2 154.2(14) . . . . ?
O023 V1 O66 O13 -26(3) . . . . ?
O023 V1 O69 Mo5 -36.3(11) . . . . ?
O023 V1 O69 V5 -176(2) . . . . ?
O023 V1 O67 Mo7 -155.6(18) . . . . ?
O023 V1 O67 V4 65.3(18) . . . . ?
O023 V1 O67 O26 -117.2(11) . . . . ?
O3 Mo9 O39 Na1 29(4) . . . . ?
O3 Mo2 O6 Mo7 86.0(4) . . . . ?
O3 Mo2 O6 V2 -73.5(7) . . . . ?
O3 Mo2 O4 Na62 122.3(7) . . . . ?
O3 Mo2 O2 Mo9 25.1(7) . . . . ?
O3 V1 O023 Mo5 -129.7(7) . . . . ?
O3 V1 O023 Mo6 13.4(9) . . . . ?
O3 V1 O023 O69 -169.4(12) . . . . ?
O3 V1 O26 Mo7 -10.1(9) . . . . ?
O3 V1 O26 Mo8 129.4(7) . . . . ?
O3 V1 O26 O67 -50.0(15) . . . . ?
O3 V1 O13 Mo3 -111.1(7) . . . . ?
O3 V1 O13 Mo4 110.3(7) . . . . ?
O3 V1 O13 O66 -72.0(15) . . . . ?
O3 V1 O68 Mo9 37.9(11) . . . . ?
O3 V1 O68 V3 -180(2) . . . . ?
O3 V1 O66 Mo3 153.2(18) . . . . ?
O3 V1 O66 V2 -65(2) . . . . ?
O3 V1 O66 O13 114.8(11) . . . . ?
O3 V1 O69 Mo5 -10(4) . . . . ?
O3 V1 O69 V5 -150.0(13) . . . . ?
O3 V1 O69 O023 26(3) . . . . ?
O3 V1 O67 Mo7 94.3(18) . . . . ?
O3 V1 O67 V4 -44.7(17) . . . . ?
O3 V1 O67 O26 132.7(12) . . . . ?
O37 Mo6 O36 Mo5 166.6(9) . . . . ?
O18 V3 O16 Mo5 77.4(6) . . . . ?
O18 V3 O16 Mo4 -123.2(8) . . . . ?
O18 V3 O19 Mo9 134.5(12) . . . . ?
O18 V3 O19 Mo6 -80.0(8) . . . . ?
O49 Co3 O48 Na58 157.5(14) . . . . ?
O49 Co3 O48 C6 1.0(17) . . . . ?
O49 Co3 O48 C23 3.1(14) . . . . ?
O49 Co3 O48 O65 -175(3) . . . . ?
O49 Co3 O48 C29 -5(9) . . . . ?
O49 Co3 O51 C5 -176(7) . . . . ?
O49 Co3 O51 C6 -176(4) . . . . ?
O49 Co3 O51 C23 -179(5) . . . . ?
O49 C5 O50 C23 177(5) . . . . ?
O49 C5 O50 O58 -180(3) . . . . ?
O49 C5 O51 Co3 175(9) . . . . ?
O49 C5 O51 C6 176(5) . . . . ?
O49 C5 O51 C23 -179(6) . . . . ?
O49 C5 C6 Na58 -51(7) . . . . ?
O49 C5 C6 O48 -1(3) . . . . ?
O49 C5 C6 O51 -2(2) . . . . ?
O49 C5 C6 O54 -179(2) . . . . ?
O49 C5 C6 C23 -155(15) . . . . ?
O49 C5 C6 O58 -180(3) . . . . ?
O49 C5 C6 O65 0(3) . . . . ?
O49 C5 C6 C29 6(13) . . . . ?
O49 C5 C23 O48 8(6) . . . . ?
O49 C5 C23 O50 -177(6) . . . . ?
O49 C5 C23 O51 0(3) . . . . ?
O49 C5 C23 O54 169(7) . . . . ?
O49 C5 C23 C6 28(17) . . . . ?
O49 C5 C23 O58 179(3) . . . . ?
O49 C5 C23 C29 19(11) . . . . ?
O49 C5 O58 O50 179(100) . . . . ?
O49 C5 O58 O54 2(13) . . . . ?
O49 C5 O58 C6 2(11) . . . . ?
O49 C5 O58 C23 -5(11) . . . . ?
O49 C5 O58 C29 3(11) . . . . ?
O49 O51 C23 O48 -175(12) . . . . ?
O49 O51 C23 C5 -1(12) . . . . ?
O49 O51 C23 O50 1(12) . . . . ?
O49 O51 C23 O54 -167(10) . . . . ?
O49 O51 C23 C6 -169(12) . . . . ?
O49 O51 C23 O58 -4(17) . . . . ?
O49 O51 C23 C29 -171(12) . . . . ?
O48 Co3 O51 O49 176(4) . . . . ?
O48 Co3 O51 C5 1(4) . . . . ?
O48 Co3 O51 C6 0.1(11) . . . . ?
O48 Co3 O51 C23 -2.4(18) . . . . ?
O48 Na58 O64 O54 54(5) . . . . ?
O48 Na58 O64 C29 9(2) . . . . ?
O48 C6 C23 C5 -30(18) . . . . ?
O48 C6 C23 O50 -159(10) . . . . ?
O48 C6 C23 O51 -10(7) . . . . ?
O48 C6 C23 O54 171(7) . . . . ?
O48 C6 C23 O58 177(4) . . . . ?
O48 C6 C23 C29 8(28) . . . . ?
O48 C6 O58 C5 -172(14) . . . . ?
O48 C6 O58 O50 -174(13) . . . . ?
O48 C6 O58 O54 8(14) . . . . ?
O48 C6 O58 C23 -166(16) . . . . ?
O48 C6 O58 C29 11(12) . . . . ?
O48 C6 O65 Co3 6(6) . . . . ?
O48 C6 O65 Na58 -154(7) . . . . ?
O48 C6 O65 C29 -176(11) . . . . ?
O48 C6 C29 Na58 -127(15) . . . . ?
O48 C6 C29 O54 -174(6) . . . . ?
O48 C6 C29 C23 -10(35) . . . . ?
O48 C6 C29 O58 -177(3) . . . . ?
O48 C6 C29 O65 1(3) . . . . ?
O48 C6 C29 O64 -176(11) . . . . ?
O48 C23 O58 C5 171(6) . . . . ?
O48 C23 O58 O50 174(3) . . . . ?
O48 C23 O58 O54 -3(4) . . . . ?
O48 C23 O58 C6 2(3) . . . . ?
O48 C23 O58 C29 1(3) . . . . ?
O48 C23 C29 Na58 -116(11) . . . . ?
O48 C23 C29 O54 -175(6) . . . . ?
O48 C23 C29 C6 170(34) . . . . ?
O48 C23 C29 O58 -178(5) . . . . ?
O48 C23 C29 O65 0(2) . . . . ?
O48 C23 C29 O64 -175(9) . . . . ?
O48 O65 C29 Na58 155(5) . . . . ?
O48 O65 C29 O54 167(15) . . . . ?
O48 O65 C29 C6 -2(6) . . . . ?
O48 O65 C29 C23 -1(4) . . . . ?
O48 O65 C29 O58 2(13) . . . . ?
O48 O65 C29 O64 176(7) . . . . ?
N12 Co3 O51 O49 -2(4) . . . . ?
N12 Co3 O51 C5 -178(4) . . . . ?
N12 Co3 O51 C6 -178.4(11) . . . . ?
N12 Co3 O51 C23 179.1(18) . . . . ?
O26 Mo8 O27 Mo7 -22.5(8) . . . . ?
O26 V1 O023 Mo5 109.3(8) . . . . ?
O26 V1 O023 Mo6 -107.6(8) . . . . ?
O26 V1 O023 O69 69.6(13) . . . . ?
O26 V1 O3 Mo9 128.6(7) . . . . ?
O26 V1 O3 Mo2 -11.0(8) . . . . ?
O26 V1 O3 O68 168.6(12) . . . . ?
O26 V1 O13 Mo3 9.4(8) . . . . ?
O26 V1 O13 Mo4 -129.2(7) . . . . ?
O26 V1 O13 O66 48.5(15) . . . . ?
O26 V1 O68 Mo9 11(3) . . . . ?
O26 V1 O68 V3 153.1(13) . . . . ?
O26 V1 O68 O3 -27(3) . . . . ?
O26 V1 O66 Mo3 -95.5(18) . . . . ?
O26 V1 O66 V2 46.5(19) . . . . ?
O26 V1 O66 O13 -133.9(12) . . . . ?
O26 V1 O69 Mo5 -154.1(15) . . . . ?
O26 V1 O69 V5 66.2(17) . . . . ?
O26 V1 O69 O023 -117.8(10) . . . . ?
O26 V1 O67 Mo7 -38.4(13) . . . . ?
O26 V1 O67 V4 -177(3) . . . . ?
Na62 V2 O6 Mo7 162.6(5) . . . . ?
Na62 V2 O6 Mo2 -38.3(7) . . . . ?
Na62 V2 O8 Na62 53.5(14) . . . 2_766 ?
Na62 V2 O9 Mo3 20.8(18) . . . . ?
Na62 V2 O9 Mo8 170.4(5) . . . . ?
Na62 O45 C4 O47 -32.5(15) . . . . ?
Na62 O45 C4 C3 146.7(11) . . . . ?
Na62 O47 C4 O45 34.1(16) . . . . ?
Na62 O47 C4 C3 -145.0(13) . . . . ?
Na62 C4 C3 O44 89(2) . . . . ?
Na62 C4 C3 O46 -93(2) . . . . ?
O13 Mo3 O9 Mo8 -84.4(6) . . . . ?
O13 Mo3 O9 V2 66.2(12) . . . . ?
O13 Mo4 O12 Mo3 21.5(6) . . . . ?
O13 V1 O023 Mo5 -12.3(9) . . . . ?
O13 V1 O023 Mo6 130.8(7) . . . . ?
O13 V1 O023 O69 -52.0(13) . . . . ?
O13 V1 O3 Mo9 -110.4(7) . . . . ?
O13 V1 O3 Mo2 109.9(7) . . . . ?
O13 V1 O3 O68 -70.4(13) . . . . ?
O13 V1 O26 Mo7 -128.9(7) . . . . ?
O13 V1 O26 Mo8 10.6(9) . . . . ?
O13 V1 O26 O67 -168.8(14) . . . . ?
O13 V1 O68 Mo9 153.8(15) . . . . ?
O13 V1 O68 V3 -64.1(16) . . . . ?
O13 V1 O68 O3 115.9(10) . . . . ?
O13 V1 O66 Mo3 38.4(13) . . . . ?
O13 V1 O66 V2 -180(3) . . . . ?
O13 V1 O69 Mo5 94.0(15) . . . . ?
O13 V1 O69 V5 -45.6(16) . . . . ?
O13 V1 O69 O023 130.4(11) . . . . ?
O13 V1 O67 Mo7 -12(4) . . . . ?
O13 V1 O67 V4 -150.8(14) . . . . ?
O13 V1 O67 O26 27(3) . . . . ?
O59 Na58 O64 O54 -119(5) . . . . ?
O59 Na58 O64 C29 -164(3) . . . . ?
C5 O49 O51 Co3 -177(6) . . . . ?
C5 O49 O51 C23 1(8) . . . . ?
C5 O50 C23 O48 12(7) . . . . ?
C5 O50 C23 O51 -2(3) . . . . ?
C5 O50 C23 O54 174(5) . . . . ?
C5 O50 C23 C6 151(16) . . . . ?
C5 O50 C23 O58 176(5) . . . . ?
C5 O50 C23 C29 144(15) . . . . ?
C5 O50 O58 O54 7(10) . . . . ?
C5 O50 O58 C6 2(2) . . . . ?
C5 O50 O58 C23 -2(2) . . . . ?
C5 O50 O58 C29 4(3) . . . . ?
C5 O51 C6 Na58 162(3) . . . . ?
C5 O51 C6 O48 -179(3) . . . . ?
C5 O51 C6 O54 6(7) . . . . ?
C5 O51 C6 C23 8(5) . . . . ?
C5 O51 C6 O58 2(3) . . . . ?
C5 O51 C6 O65 -178(3) . . . . ?
C5 O51 C6 C29 -176(6) . . . . ?
C5 O51 C23 O48 -174(4) . . . . ?
C5 O51 C23 O50 2(3) . . . . ?
C5 O51 C23 O54 -166(10) . . . . ?
C5 O51 C23 C6 -168(7) . . . . ?
C5 O51 C23 O58 -3(7) . . . . ?
C5 O51 C23 C29 -170(5) . . . . ?
C5 C6 C23 O48 30(18) . . . . ?
C5 C6 C23 O50 -129(25) . . . . ?
C5 C6 C23 O51 20(12) . . . . ?
C5 C6 C23 O54 -159(13) . . . . ?
C5 C6 C23 O58 -154(16) . . . . ?
C5 C6 C23 C29 38(41) . . . . ?
C5 C6 O58 O50 -1.8(19) . . . . ?
C5 C6 O58 O54 180(3) . . . . ?
C5 C6 O58 C23 6(4) . . . . ?
C5 C6 O58 C29 -177(7) . . . . ?
C5 C6 O65 Co3 -2(2) . . . . ?
C5 C6 O65 Na58 -162(2) . . . . ?
C5 C6 O65 O48 -8(7) . . . . ?
C5 C6 O65 C29 176(9) . . . . ?
C5 C6 C29 Na58 -137(9) . . . . ?
C5 C6 C29 O48 -10(15) . . . . ?
C5 C6 C29 O54 176(11) . . . . ?
C5 C6 C29 C23 -20(23) . . . . ?
C5 C6 C29 O58 173(16) . . . . ?
C5 C6 C29 O65 -9(18) . . . . ?
C5 C6 C29 O64 174(7) . . . . ?
C5 C23 O58 O50 3(4) . . . . ?
C5 C23 O58 O54 -174(4) . . . . ?
C5 C23 O58 C6 -169(7) . . . . ?
C5 C23 O58 C29 -170(5) . . . . ?
C5 C23 C29 Na58 -137(9) . . . . ?
C5 C23 C29 O48 -20(11) . . . . ?
C5 C23 C29 O54 165(8) . . . . ?
C5 C23 C29 C6 150(34) . . . . ?
C5 C23 C29 O58 161(10) . . . . ?
C5 C23 C29 O65 -20(12) . . . . ?
C5 C23 C29 O64 165(7) . . . . ?
C5 O58 C29 Na58 -157(3) . . . . ?
C5 O58 C29 O48 -7(7) . . . . ?
C5 O58 C29 O54 -179(4) . . . . ?
C5 O58 C29 C6 -2(6) . . . . ?
C5 O58 C29 C23 -5(2) . . . . ?
C5 O58 C29 O65 -8(15) . . . . ?
C5 O58 C29 O64 178(3) . . . . ?
O50 C5 O51 Co3 178(3) . . . . ?
O50 C5 O51 O49 3(8) . . . . ?
O50 C5 O51 C6 179(5) . . . . ?
O50 C5 O51 C23 -176(7) . . . . ?
O50 C5 C6 Na58 132(6) . . . . ?
O50 C5 C6 O48 -178(3) . . . . ?
O50 C5 C6 O51 -179(4) . . . . ?
O50 C5 C6 O54 3(5) . . . . ?
O50 C5 C6 C23 28(15) . . . . ?
O50 C5 C6 O58 3(3) . . . . ?
O50 C5 C6 O65 -177(2) . . . . ?
O50 C5 C6 C29 -171(12) . . . . ?
O50 C5 C23 O48 -175(2) . . . . ?
O50 C5 C23 O51 177(5) . . . . ?
O50 C5 C23 O54 -14(12) . . . . ?
O50 C5 C23 C6 -155(14) . . . . ?
O50 C5 C23 O58 -4(6) . . . . ?
O50 C5 C23 C29 -164(7) . . . . ?
O50 C5 O58 O54 -177(4) . . . . ?
O50 C5 O58 C6 -177(3) . . . . ?
O50 C5 O58 C23 176(5) . . . . ?
O50 C5 O58 C29 -176(3) . . . . ?
O50 C23 O58 C5 -3(4) . . . . ?
O50 C23 O58 O54 -177(3) . . . . ?
O50 C23 O58 C6 -171(5) . . . . ?
O50 C23 O58 C29 -173(3) . . . . ?
O50 C23 C29 Na58 92(15) . . . . ?
O50 C23 C29 O48 -151(12) . . . . ?
O50 C23 C29 O54 34(15) . . . . ?
O50 C23 C29 C6 19(35) . . . . ?
O50 C23 C29 O58 31(13) . . . . ?
O50 C23 C29 O65 -151(11) . . . . ?
O50 C23 C29 O64 34(17) . . . . ?
O50 O58 C29 Na58 -160(3) . . . . ?
O50 O58 C29 O48 -10(8) . . . . ?
O50 O58 C29 O54 179(4) . . . . ?
O50 O58 C29 C6 -5(7) . . . . ?
O50 O58 C29 C23 -7(3) . . . . ?
O50 O58 C29 O65 -11(16) . . . . ?
O50 O58 C29 O64 175(3) . . . . ?
O51 Co3 O48 Na58 156.4(17) . . . . ?
O51 Co3 O48 C6 -0.1(18) . . . . ?
O51 Co3 O48 C23 2.0(15) . . . . ?
O51 Co3 O48 O65 -176(3) . . . . ?
O51 Co3 O48 C29 -6(9) . . . . ?
O51 O49 C5 O50 -178(7) . . . . ?
O51 O49 C5 C6 5(6) . . . . ?
O51 O49 C5 C23 -1(7) . . . . ?
O51 O49 C5 O58 3(12) . . . . ?
O51 C5 O50 C23 176(7) . . . . ?
O51 C5 O50 O58 179(5) . . . . ?
O51 C5 C6 Na58 -49(7) . . . . ?
O51 C5 C6 O48 1(3) . . . . ?
O51 C5 C6 O54 -178(3) . . . . ?
O51 C5 C6 C23 -153(16) . . . . ?
O51 C5 C6 O58 -178(3) . . . . ?
O51 C5 C6 O65 2(3) . . . . ?
O51 C5 C6 C29 8(13) . . . . ?
O51 C5 C23 O48 8(5) . . . . ?
O51 C5 C23 O50 -177(5) . . . . ?
O51 C5 C23 O54 168(8) . . . . ?
O51 C5 C23 C6 28(16) . . . . ?
O51 C5 C23 O58 179(3) . . . . ?
O51 C5 C23 C29 19(10) . . . . ?
O51 C5 O58 O50 -179(6) . . . . ?
O51 C5 O58 O54 4(7) . . . . ?
O51 C5 O58 C6 4(6) . . . . ?
O51 C5 O58 C23 -3(6) . . . . ?
O51 C5 O58 C29 5(6) . . . . ?
O51 C6 C23 O48 10(7) . . . . ?
O51 C6 C23 C5 -20(12) . . . . ?
O51 C6 C23 O50 -149(16) . . . . ?
O51 C6 C23 O54 -179(2) . . . . ?
O51 C6 C23 O58 -174(5) . . . . ?
O51 C6 C23 C29 18(34) . . . . ?
O51 C6 O58 C5 -1.3(17) . . . . ?
O51 C6 O58 O50 -3(2) . . . . ?
O51 C6 O58 O54 179(2) . . . . ?
O51 C6 O58 C23 5(4) . . . . ?
O51 C6 O58 C29 -178(7) . . . . ?
O51 C6 O65 Co3 -1.1(13) . . . . ?
O51 C6 O65 Na58 -160.8(13) . . . . ?
O51 C6 O65 O48 -7(7) . . . . ?
O51 C6 O65 C29 177(9) . . . . ?
O51 C6 C29 Na58 -132(10) . . . . ?
O51 C6 C29 O48 -5(8) . . . . ?
O51 C6 C29 O54 -179(4) . . . . ?
O51 C6 C29 C23 -15(28) . . . . ?
O51 C6 C29 O58 178(8) . . . . ?
O51 C6 C29 O65 -4(10) . . . . ?
O51 C6 C29 O64 179(4) . . . . ?
O51 C23 O58 C5 2(5) . . . . ?
O51 C23 O58 O50 5(8) . . . . ?
O51 C23 O58 O54 -172(7) . . . . ?
O51 C23 O58 C6 -166(11) . . . . ?
O51 C23 O58 C29 -168(9) . . . . ?
O51 C23 C29 Na58 -124(8) . . . . ?
O51 C23 C29 O48 -7(5) . . . . ?
O51 C23 C29 O54 178(3) . . . . ?
O51 C23 C29 C6 163(32) . . . . ?
O51 C23 C29 O58 175(4) . . . . ?
O51 C23 C29 O65 -7(6) . . . . ?
O51 C23 C29 O64 178(5) . . . . ?
O54 Na58 O64 C29 -45(4) . . . . ?
O54 C6 C23 O48 -171(7) . . . . ?
O54 C6 C23 C5 159(13) . . . . ?
O54 C6 C23 O50 30(16) . . . . ?
O54 C6 C23 O51 179(2) . . . . ?
O54 C6 C23 O58 5(4) . . . . ?
O54 C6 C23 C29 -163(34) . . . . ?
O54 C6 O58 C5 -180(3) . . . . ?
O54 C6 O58 O50 178(3) . . . . ?
O54 C6 O58 C23 -174(5) . . . . ?
O54 C6 O58 C29 3(6) . . . . ?
O54 C6 O65 Co3 177.6(18) . . . . ?
O54 C6 O65 Na58 18(2) . . . . ?
O54 C6 O65 O48 171(7) . . . . ?
O54 C6 O65 C29 -5(8) . . . . ?
O54 C6 C29 Na58 47(11) . . . . ?
O54 C6 C29 O48 174(6) . . . . ?
O54 C6 C29 C23 164(31) . . . . ?
O54 C6 C29 O58 -2(5) . . . . ?
O54 C6 C29 O65 175(8) . . . . ?
O54 C6 C29 O64 -2(6) . . . . ?
O54 C23 O58 C5 174(4) . . . . ?
O54 C23 O58 O50 177(3) . . . . ?
O54 C23 O58 C6 6(5) . . . . ?
O54 C23 O58 C29 4(4) . . . . ?
O54 C23 C29 Na58 58(8) . . . . ?
O54 C23 C29 O48 175(6) . . . . ?
O54 C23 C29 C6 -15(30) . . . . ?
O54 C23 C29 O58 -4(3) . . . . ?
O54 C23 C29 O65 175(6) . . . . ?
O54 C23 C29 O64 0(4) . . . . ?
O54 O58 C29 Na58 22(3) . . . . ?
O54 O58 C29 O48 172(9) . . . . ?
O54 O58 C29 C6 176(8) . . . . ?
O54 O58 C29 C23 174(5) . . . . ?
O54 O58 C29 O65 170(16) . . . . ?
O54 O58 C29 O64 -3(3) . . . . ?
O54 O64 C29 Na58 -143(4) . . . . ?
O54 O64 C29 O48 -173(8) . . . . ?
O54 O64 C29 C6 2(6) . . . . ?
O54 O64 C29 C23 0(5) . . . . ?
O54 O64 C29 O58 2(2) . . . . ?
O54 O64 C29 O65 -176(4) . . . . ?
C6 Na58 O64 O54 36(4) . . . . ?
C6 Na58 O64 C29 -10(2) . . . . ?
C6 O48 C23 C5 166(9) . . . . ?
C6 O48 C23 O50 157(11) . . . . ?
C6 O48 C23 O51 171(6) . . . . ?
C6 O48 C23 O54 -6(5) . . . . ?
C6 O48 C23 O58 -4(5) . . . . ?
C6 O48 C23 C29 -2(7) . . . . ?
C6 O48 O65 Co3 -173(7) . . . . ?
C6 O48 O65 Na58 29(8) . . . . ?
C6 O48 O65 C29 2(6) . . . . ?
C6 O48 C29 Na58 159(7) . . . . ?
C6 O48 C29 C23 1(3) . . . . ?
C6 O48 C29 O58 3(3) . . . . ?
C6 O48 C29 O65 -178(5) . . . . ?
C6 O48 C29 O64 176(10) . . . . ?
C6 C5 O50 C23 -5(3) . . . . ?
C6 C5 O50 O58 -3(3) . . . . ?
C6 C5 O51 Co3 -1(5) . . . . ?
C6 C5 O51 O49 -176(5) . . . . ?
C6 C5 O51 C23 5(3) . . . . ?
C6 C5 C23 O48 -20(12) . . . . ?
C6 C5 C23 O50 155(14) . . . . ?
C6 C5 C23 O51 -28(16) . . . . ?
C6 C5 C23 O54 141(22) . . . . ?
C6 C5 C23 O58 151(17) . . . . ?
C6 C5 C23 C29 -9(10) . . . . ?
C6 C5 O58 O50 177(3) . . . . ?
C6 C5 O58 O54 0(3) . . . . ?
C6 C5 O58 C23 -7(4) . . . . ?
C6 C5 O58 C29 1(2) . . . . ?
C6 O51 C23 O48 -6(4) . . . . ?
C6 O51 C23 C5 168(7) . . . . ?
C6 O51 C23 O50 170(6) . . . . ?
C6 O51 C23 O54 2(5) . . . . ?
C6 O51 C23 O58 164(12) . . . . ?
C6 O51 C23 C29 -2(4) . . . . ?
C6 O54 C23 O48 5(4) . . . . ?
C6 O54 C23 C5 -158(13) . . . . ?
C6 O54 C23 O50 -169(6) . . . . ?
C6 O54 C23 O51 -3(7) . . . . ?
C6 O54 C23 O58 -172(6) . . . . ?
C6 O54 C23 C29 3(5) . . . . ?
C6 O54 O58 C5 0(2) . . . . ?
C6 O54 O58 O50 -5(9) . . . . ?
C6 O54 O58 C23 3(2) . . . . ?
C6 O54 O58 C29 -1(3) . . . . ?
C6 O54 O64 Na58 -63(6) . . . . ?
C6 O54 O64 C29 -1(3) . . . . ?
C6 O54 C29 Na58 -161(5) . . . . ?
C6 O54 C29 C23 -2(3) . . . . ?
C6 O54 C29 O58 2(5) . . . . ?
C6 O54 C29 O65 -171(15) . . . . ?
C6 O54 C29 O64 178(5) . . . . ?
C6 C23 O58 C5 169(7) . . . . ?
C6 C23 O58 O50 171(5) . . . . ?
C6 C23 O58 O54 -6(5) . . . . ?
C6 C23 O58 C29 -1(4) . . . . ?
C6 C23 C29 Na58 73(32) . . . . ?
C6 C23 C29 O48 -170(34) . . . . ?
C6 C23 C29 O54 15(30) . . . . ?
C6 C23 C29 O58 12(31) . . . . ?
C6 C23 C29 O65 -170(34) . . . . ?
C6 C23 C29 O64 15(30) . . . . ?
C6 O58 C29 Na58 -155(8) . . . . ?
C6 O58 C29 O48 -4(5) . . . . ?
C6 O58 C29 O54 -176(8) . . . . ?
C6 O58 C29 C23 -2(5) . . . . ?
C6 O58 C29 O65 -6(12) . . . . ?
C6 O58 C29 O64 -179(8) . . . . ?
C6 O65 C29 Na58 157(8) . . . . ?
C6 O65 C29 O48 2(6) . . . . ?
C6 O65 C29 O54 169(19) . . . . ?
C6 O65 C29 C23 1(4) . . . . ?
C6 O65 C29 O58 4(8) . . . . ?
C6 O65 C29 O64 178(10) . . . . ?
C23 O48 C6 Na58 157(5) . . . . ?
C23 O48 C6 C5 -7(5) . . . . ?
C23 O48 C6 O51 -7(5) . . . . ?
C23 O48 C6 O54 171(7) . . . . ?
C23 O48 C6 O58 164(18) . . . . ?
C23 O48 C6 O65 -180(7) . . . . ?
C23 O48 C6 C29 177(9) . . . . ?
C23 O48 O65 Co3 -173(15) . . . . ?
C23 O48 O65 Na58 30(16) . . . . ?
C23 O48 O65 C6 0(9) . . . . ?
C23 O48 O65 C29 2(12) . . . . ?
C23 O48 C29 Na58 158(4) . . . . ?
C23 O48 C29 C6 -1(3) . . . . ?
C23 O48 C29 O58 2(4) . . . . ?
C23 O48 C29 O65 -179(4) . . . . ?
C23 O48 C29 O64 175(8) . . . . ?
C23 C5 O50 O58 3(4) . . . . ?
C23 C5 O51 Co3 -6(6) . . . . ?
C23 C5 O51 O49 179(6) . . . . ?
C23 C5 O51 C6 -5(3) . . . . ?
C23 C5 C6 Na58 104(17) . . . . ?
C23 C5 C6 O48 154(16) . . . . ?
C23 C5 C6 O51 153(16) . . . . ?
C23 C5 C6 O54 -24(14) . . . . ?
C23 C5 C6 O58 -24(15) . . . . ?
C23 C5 C6 O65 156(16) . . . . ?
C23 C5 C6 C29 161(21) . . . . ?
C23 C5 O58 O50 -176(5) . . . . ?
C23 C5 O58 O54 7(5) . . . . ?
C23 C5 O58 C6 7(4) . . . . ?
C23 C5 O58 C29 8(4) . . . . ?
C23 O50 O58 C5 2(2) . . . . ?
C23 O50 O58 O54 9(9) . . . . ?
C23 O50 O58 C6 4(2) . . . . ?
C23 O50 O58 C29 6(3) . . . . ?
C23 O51 C6 Na58 154(6) . . . . ?
C23 O51 C6 O48 172(6) . . . . ?
C23 O51 C6 C5 -8(5) . . . . ?
C23 O51 C6 O54 -3(7) . . . . ?
C23 O51 C6 O58 -6(5) . . . . ?
C23 O51 C6 O65 173(6) . . . . ?
C23 O51 C6 C29 175(9) . . . . ?
C23 O54 C6 Na58 -159(5) . . . . ?
C23 O54 C6 O48 -172(6) . . . . ?
C23 O54 C6 C5 6(4) . . . . ?
C23 O54 C6 O51 2(5) . . . . ?
C23 O54 C6 O58 6(5) . . . . ?
C23 O54 C6 O65 -174(6) . . . . ?
C23 O54 C6 C29 -176(8) . . . . ?
C23 O54 O58 C5 -3(2) . . . . ?
C23 O54 O58 O50 -8(8) . . . . ?
C23 O54 O58 C6 -3(2) . . . . ?
C23 O54 O58 C29 -4(4) . . . . ?
C23 O54 O64 Na58 -62(6) . . . . ?
C23 O54 O64 C29 0(3) . . . . ?
C23 O54 C29 Na58 -159(3) . . . . ?
C23 O54 C29 C6 2(3) . . . . ?
C23 O54 C29 O58 4(3) . . . . ?
C23 O54 C29 O65 -170(13) . . . . ?
C23 O54 C29 O64 -180(4) . . . . ?
C23 C6 O58 C5 -6(4) . . . . ?
C23 C6 O58 O50 -8(4) . . . . ?
C23 C6 O58 O54 174(5) . . . . ?
C23 C6 O58 C29 177(8) . . . . ?
C23 C6 O65 Co3 6(6) . . . . ?
C23 C6 O65 Na58 -154(6) . . . . ?
C23 C6 O65 O48 0(9) . . . . ?
C23 C6 O65 C29 -176(12) . . . . ?
C23 C6 C29 Na58 -117(30) . . . . ?
C23 C6 C29 O48 10(35) . . . . ?
C23 C6 C29 O54 -164(31) . . . . ?
C23 C6 C29 O58 -167(35) . . . . ?
C23 C6 C29 O65 11(37) . . . . ?
C23 C6 C29 O64 -166(27) . . . . ?
C23 O58 C29 Na58 -153(5) . . . . ?
C23 O58 C29 O48 -2(6) . . . . ?
C23 O58 C29 O54 -174(5) . . . . ?
C23 O58 C29 C6 2(5) . . . . ?
C23 O58 C29 O65 -4(14) . . . . ?
C23 O58 C29 O64 -177(4) . . . . ?
O58 C5 O50 C23 -3(4) . . . . ?
O58 C5 O51 Co3 -4(8) . . . . ?
O58 C5 O51 O49 -179(5) . . . . ?
O58 C5 O51 C6 -3(4) . . . . ?
O58 C5 O51 C23 2(4) . . . . ?
O58 C5 C6 Na58 128(7) . . . . ?
O58 C5 C6 O48 178(3) . . . . ?
O58 C5 C6 O51 178(3) . . . . ?
O58 C5 C6 O54 0(3) . . . . ?
O58 C5 C6 C23 24(15) . . . . ?
O58 C5 C6 O65 180(3) . . . . ?
O58 C5 C6 C29 -175(13) . . . . ?
O58 C5 C23 O48 -171(6) . . . . ?
O58 C5 C23 O50 4(6) . . . . ?
O58 C5 C23 O51 -179(3) . . . . ?
O58 C5 C23 O54 -10(7) . . . . ?
O58 C5 C23 C6 -151(17) . . . . ?
O58 C5 C23 C29 -159(11) . . . . ?
O58 O50 C23 O48 -163(8) . . . . ?
O58 O50 C23 C5 -176(5) . . . . ?
O58 O50 C23 O51 -178(3) . . . . ?
O58 O50 C23 O54 -2(2) . . . . ?
O58 O50 C23 C6 -25(13) . . . . ?
O58 O50 C23 C29 -32(13) . . . . ?
O58 O54 C6 Na58 -165(2) . . . . ?
O58 O54 C6 O48 -178(3) . . . . ?
O58 O54 C6 C5 0(3) . . . . ?
O58 O54 C6 O51 -4(7) . . . . ?
O58 O54 C6 C23 -6(5) . . . . ?
O58 O54 C6 O65 -180(3) . . . . ?
O58 O54 C6 C29 178(5) . . . . ?
O58 O54 C23 O48 177(3) . . . . ?
O58 O54 C23 C5 14(9) . . . . ?
O58 O54 C23 O50 3(3) . . . . ?
O58 O54 C23 O51 169(9) . . . . ?
O58 O54 C23 C6 172(6) . . . . ?
O58 O54 C23 C29 175(5) . . . . ?
O58 O54 O64 Na58 -75(13) . . . . ?
O58 O54 O64 C29 -13(12) . . . . ?
O58 O54 C29 Na58 -163(2) . . . . ?
O58 O54 C29 C6 -2(5) . . . . ?
O58 O54 C29 C23 -4(3) . . . . ?
O58 O54 C29 O65 -173(12) . . . . ?
O58 O54 C29 O64 176(3) . . . . ?
O58 C6 C23 O48 -177(4) . . . . ?
O58 C6 C23 C5 154(16) . . . . ?
O58 C6 C23 O50 24(13) . . . . ?
O58 C6 C23 O51 174(5) . . . . ?
O58 C6 C23 O54 -5(4) . . . . ?
O58 C6 C23 C29 -168(31) . . . . ?
O58 C6 O65 Co3 178(6) . . . . ?
O58 C6 O65 Na58 18(7) . . . . ?
O58 C6 O65 O48 171(9) . . . . ?
O58 C6 O65 C29 -5(9) . . . . ?
O58 C6 C29 Na58 49(15) . . . . ?
O58 C6 C29 O48 177(3) . . . . ?
O58 C6 C29 O54 2(5) . . . . ?
O58 C6 C29 C23 167(35) . . . . ?
O58 C6 C29 O65 178(4) . . . . ?
O58 C6 C29 O64 1(10) . . . . ?
O58 C23 C29 Na58 62(9) . . . . ?
O58 C23 C29 O48 178(5) . . . . ?
O58 C23 C29 O54 4(3) . . . . ?
O58 C23 C29 C6 -12(31) . . . . ?
O58 C23 C29 O65 179(5) . . . . ?
O58 C23 C29 O64 4(6) . . . . ?
O65 Co3 O48 Na58 -27(2) . . . . ?
O65 Co3 O48 C6 176(4) . . . . ?
O65 Co3 O48 C23 178(4) . . . . ?
O65 Co3 O48 C29 170(10) . . . . ?
O65 Co3 O51 O49 175(4) . . . . ?
O65 Co3 O51 C5 0(4) . . . . ?
O65 Co3 O51 C6 -1.1(13) . . . . ?
O65 Co3 O51 C23 -4(2) . . . . ?
O65 Na58 O64 O54 64(5) . . . . ?
O65 Na58 O64 C29 19(3) . . . . ?
O65 O48 C6 Na58 -23(6) . . . . ?
O65 O48 C6 C5 172(6) . . . . ?
O65 O48 C6 O51 173(7) . . . . ?
O65 O48 C6 O54 -9(8) . . . . ?
O65 O48 C6 C23 180(7) . . . . ?
O65 O48 C6 O58 -16(18) . . . . ?
O65 O48 C6 C29 -3(9) . . . . ?
O65 O48 C23 C5 166(14) . . . . ?
O65 O48 C23 O50 156(13) . . . . ?
O65 O48 C23 O51 171(14) . . . . ?
O65 O48 C23 O54 -7(15) . . . . ?
O65 O48 C23 C6 -1(16) . . . . ?
O65 O48 C23 O58 -5(16) . . . . ?
O65 O48 C23 C29 -3(14) . . . . ?
O65 O48 C29 Na58 -23(5) . . . . ?
O65 O48 C29 C6 178(5) . . . . ?
O65 O48 C29 C23 179(4) . . . . ?
O65 O48 C29 O58 -179(5) . . . . ?
O65 O48 C29 O64 -5(8) . . . . ?
O65 C6 C23 O48 0.1(19) . . . . ?
O65 C6 C23 C5 -30(19) . . . . ?
O65 C6 C23 O50 -159(9) . . . . ?
O65 C6 C23 O51 -10(8) . . . . ?
O65 C6 C23 O54 171(8) . . . . ?
O65 C6 C23 O58 177(5) . . . . ?
O65 C6 C23 C29 8(27) . . . . ?
O65 C6 O58 C5 -180(7) . . . . ?
O65 C6 O58 O50 178(6) . . . . ?
O65 C6 O58 O54 0(7) . . . . ?
O65 C6 O58 C23 -174(9) . . . . ?
O65 C6 O58 C29 3(6) . . . . ?
O65 C6 C29 Na58 -129(17) . . . . ?
O65 C6 C29 O48 -1(3) . . . . ?
O65 C6 C29 O54 -175(8) . . . . ?
O65 C6 C29 C23 -11(37) . . . . ?
O65 C6 C29 O58 -178(4) . . . . ?
O65 C6 C29 O64 -177(13) . . . . ?
O64 O54 C6 Na58 18(2) . . . . ?
O64 O54 C6 O48 6(3) . . . . ?
O64 O54 C6 C5 -176(3) . . . . ?
O64 O54 C6 O51 180(6) . . . . ?
O64 O54 C6 C23 178(5) . . . . ?
O64 O54 C6 O58 -176(3) . . . . ?
O64 O54 C6 O65 4(3) . . . . ?
O64 O54 C6 C29 1(5) . . . . ?
O64 O54 C23 O48 3(3) . . . . ?
O64 O54 C23 C5 -161(9) . . . . ?
O64 O54 C23 O50 -171(3) . . . . ?
O64 O54 C23 O51 -5(10) . . . . ?
O64 O54 C23 C6 -3(6) . . . . ?
O64 O54 C23 O58 -175(4) . . . . ?
O64 O54 C23 C29 0(4) . . . . ?
O64 O54 O58 C5 13(13) . . . . ?
O64 O54 O58 O50 8(20) . . . . ?
O64 O54 O58 C6 13(12) . . . . ?
O64 O54 O58 C23 16(13) . . . . ?
O64 O54 O58 C29 12(11) . . . . ?
O64 O54 C29 Na58 21(2) . . . . ?
O64 O54 C29 C6 -178(5) . . . . ?
O64 O54 C29 C23 180(4) . . . . ?
O64 O54 C29 O58 -176(3) . . . . ?
O64 O54 C29 O65 10(12) . . . . ?
C29 Na58 O64 O54 45(4) . . . . ?
C29 O48 C6 Na58 -20(6) . . . . ?
C29 O48 C6 C5 175(7) . . . . ?
C29 O48 C6 O51 176(7) . . . . ?
C29 O48 C6 O54 -6(6) . . . . ?
C29 O48 C6 C23 -177(9) . . . . ?
C29 O48 C6 O58 -13(14) . . . . ?
C29 O48 C6 O65 3(9) . . . . ?
C29 O48 C23 C5 168(6) . . . . ?
C29 O48 C23 O50 159(9) . . . . ?
C29 O48 C23 O51 173(5) . . . . ?
C29 O48 C23 O54 -4(5) . . . . ?
C29 O48 C23 C6 2(7) . . . . ?
C29 O48 C23 O58 -2(5) . . . . ?
C29 O48 O65 Co3 -175(5) . . . . ?
C29 O48 O65 Na58 27(6) . . . . ?
C29 O48 O65 C6 -2(6) . . . . ?
C29 O54 C6 Na58 17(4) . . . . ?
C29 O54 C6 O48 4(4) . . . . ?
C29 O54 C6 C5 -178(6) . . . . ?
C29 O54 C6 O51 178(9) . . . . ?
C29 O54 C6 C23 176(8) . . . . ?
C29 O54 C6 O58 -178(5) . . . . ?
C29 O54 C6 O65 2(4) . . . . ?
C29 O54 C23 O48 3(3) . . . . ?
C29 O54 C23 C5 -161(11) . . . . ?
C29 O54 C23 O50 -171(4) . . . . ?
C29 O54 C23 O51 -5(8) . . . . ?
C29 O54 C23 C6 -3(5) . . . . ?
C29 O54 C23 O58 -175(5) . . . . ?
C29 O54 O58 C5 1(4) . . . . ?
C29 O54 O58 O50 -4(11) . . . . ?
C29 O54 O58 C6 1(3) . . . . ?
C29 O54 O58 C23 4(4) . . . . ?
C29 O54 O64 Na58 -62(5) . . . . ?
C29 C6 C23 O48 -8(28) . . . . ?
C29 C6 C23 C5 -38(41) . . . . ?
C29 C6 C23 O50 -167(23) . . . . ?
C29 C6 C23 O51 -18(34) . . . . ?
C29 C6 C23 O54 163(34) . . . . ?
C29 C6 C23 O58 168(31) . . . . ?
C29 C6 O58 C5 177(7) . . . . ?
C29 C6 O58 O50 175(6) . . . . ?
C29 C6 O58 O54 -3(6) . . . . ?
C29 C6 O58 C23 -177(8) . . . . ?
C29 C6 O65 Co3 -178(8) . . . . ?
C29 C6 O65 Na58 22(8) . . . . ?
C29 C6 O65 O48 176(11) . . . . ?
C29 C23 O58 C5 170(5) . . . . ?
C29 C23 O58 O50 173(3) . . . . ?
C29 C23 O58 O54 -4(3) . . . . ?
C29 C23 O58 C6 1(4) . . . . ?
O68 Mo9 O39 Na1 -80(3) . . . . ?
O68 V1 O023 Mo5 -95.1(11) . . . . ?
O68 V1 O023 Mo6 47.9(11) . . . . ?
O68 V1 O023 O69 -134.8(15) . . . . ?
O68 V1 O3 Mo9 -40.0(12) . . . . ?
O68 V1 O3 Mo2 -179.6(14) . . . . ?
O68 V1 O26 Mo7 11(3) . . . . ?
O68 V1 O26 Mo8 150(2) . . . . ?
O68 V1 O26 O67 -29(3) . . . . ?
O68 V1 O13 Mo3 -155.2(10) . . . . ?
O68 V1 O13 Mo4 66.1(11) . . . . ?
O68 V1 O13 O66 -116.1(16) . . . . ?
O68 V1 O66 Mo3 109.1(19) . . . . ?
O68 V1 O66 V2 -109(2) . . . . ?
O68 V1 O66 O13 70.7(14) . . . . ?
O68 V1 O69 Mo5 11(2) . . . . ?
O68 V1 O69 V5 -128.4(18) . . . . ?
O68 V1 O69 O023 47.6(14) . . . . ?
O68 V1 O67 Mo7 129.3(18) . . . . ?
O68 V1 O67 V4 -10(2) . . . . ?
O68 V1 O67 O26 167.7(12) . . . . ?
O68 V3 O16 Mo5 -85.6(7) . . . . ?
O68 V3 O16 Mo4 73.8(9) . . . . ?
O68 V3 O19 Mo9 -55.1(13) . . . . ?
O68 V3 O19 Mo6 90.4(10) . . . . ?
O66 Mo3 O9 Mo8 -93.3(11) . . . . ?
O66 Mo3 O9 V2 57.4(14) . . . . ?
O66 V1 O023 Mo5 8(3) . . . . ?
O66 V1 O023 Mo6 152(3) . . . . ?
O66 V1 O023 O69 -31(3) . . . . ?
O66 V1 O3 Mo9 -156.4(12) . . . . ?
O66 V1 O3 Mo2 64.0(12) . . . . ?
O66 V1 O3 O68 -116.4(16) . . . . ?
O66 V1 O26 Mo7 -93.3(13) . . . . ?
O66 V1 O26 Mo8 46.2(12) . . . . ?
O66 V1 O26 O67 -133.2(18) . . . . ?
O66 V1 O13 Mo3 -39.1(14) . . . . ?
O66 V1 O13 Mo4 -177.7(17) . . . . ?
O66 V1 O68 Mo9 108.3(18) . . . . ?
O66 V1 O68 V3 -109.6(19) . . . . ?
O66 V1 O68 O3 70.4(15) . . . . ?
O66 V1 O69 Mo5 131.0(17) . . . . ?
O66 V1 O69 V5 -9(2) . . . . ?
O66 V1 O69 O023 167.3(13) . . . . ?
O66 V1 O67 Mo7 10(2) . . . . ?
O66 V1 O67 V4 -129(2) . . . . ?
O66 V1 O67 O26 48.6(17) . . . . ?
O66 V2 O6 Mo7 -85.6(8) . . . . ?
O66 V2 O6 Mo2 73.4(10) . . . . ?
O66 V2 O8 Na62 -114(3) . . . 2_766 ?
O66 V2 O9 Mo3 -56.6(14) . . . . ?
O66 V2 O9 Mo8 93.0(12) . . . . ?
O66 V2 O7 Na62 -131.3(11) . . . . ?
O69 V5 O30 Mo3 87.1(7) . . . . ?
O69 V5 O30 Mo8 -72.2(9) . . . . ?
O69 V5 O33 Mo5 54.5(13) . . . . ?
O69 V5 O33 Mo4 -94.6(11) . . . . ?
O69 V5 O31 Na58 158.0(11) . . . 2_665 ?
O69 V1 O023 Mo5 39.7(13) . . . . ?
O69 V1 O023 Mo6 -177.3(15) . . . . ?
O69 V1 O3 Mo9 -12(3) . . . . ?
O69 V1 O3 Mo2 -152(2) . . . . ?
O69 V1 O3 O68 28(3) . . . . ?
O69 V1 O26 Mo7 155.4(11) . . . . ?
O69 V1 O26 Mo8 -65.1(11) . . . . ?
O69 V1 O26 O67 115.5(17) . . . . ?
O69 V1 O13 Mo3 92.6(11) . . . . ?
O69 V1 O13 Mo4 -46.0(11) . . . . ?
O69 V1 O13 O66 131.7(17) . . . . ?
O69 V1 O68 Mo9 -130.7(16) . . . . ?
O69 V1 O68 V3 11(2) . . . . ?
O69 V1 O68 O3 -168.6(11) . . . . ?
O69 V1 O66 Mo3 -12(2) . . . . ?
O69 V1 O66 V2 130(2) . . . . ?
O69 V1 O66 O13 -50.9(16) . . . . ?
O69 V1 O67 Mo7 -109.2(19) . . . . ?
O69 V1 O67 V4 111.7(19) . . . . ?
O69 V1 O67 O26 -70.8(15) . . . . ?
O67 V1 O023 Mo5 153.2(12) . . . . ?
O67 V1 O023 Mo6 -63.8(12) . . . . ?
O67 V1 O023 O69 113.5(16) . . . . ?
O67 V1 O3 Mo9 93.5(12) . . . . ?
O67 V1 O3 Mo2 -46.1(12) . . . . ?
O67 V1 O3 O68 133.5(16) . . . . ?
O67 V1 O26 Mo7 39.9(14) . . . . ?
O67 V1 O26 Mo8 179.5(17) . . . . ?
O67 V1 O13 Mo3 -11(3) . . . . ?
O67 V1 O13 Mo4 -150(3) . . . . ?
O67 V1 O13 O66 28(3) . . . . ?
O67 V1 O68 Mo9 -12(2) . . . . ?
O67 V1 O68 V3 130.6(18) . . . . ?
O67 V1 O68 O3 -49.4(15) . . . . ?
O67 V1 O66 Mo3 -130.0(19) . . . . ?
O67 V1 O66 V2 12(3) . . . . ?
O67 V1 O66 O13 -168.5(13) . . . . ?
O67 V1 O69 Mo5 -110.2(17) . . . . ?
O67 V1 O69 V5 110.2(19) . . . . ?
O67 V1 O69 O023 -73.8(15) . . . . ?
O67 V4 O20 Mo9 87.5(8) . . . . ?
O67 V4 O20 Mo6 -73.1(10) . . . . ?
O67 V4 O23 Mo7 54.2(14) . . . . ?
O67 V4 O23 Mo2 -93.6(12) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.983
_oxdiff_exptl_absorpt_empirical_full_min 0.525
