# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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 2088480'
loop_
_audit_author_name
_audit_author_address
'Dino Kuzman'
;University of Zagreb
Croatia
;
_audit_update_record             
;
2021-09-14 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
_audit_creation_date             2021-05-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H4 Mo2 O15, 2(C2 H12 Co N4 O4), 4(H2 O)'
_chemical_formula_sum            'C8 H36 Co2 Mo2 N8 O27'
_chemical_formula_weight         986.19
_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                   7.4297(2)
_cell_length_b                   10.3770(3)
_cell_length_c                   10.9734(4)
_cell_angle_alpha                66.911(3)
_cell_angle_beta                 74.016(3)
_cell_angle_gamma                87.852(2)
_cell_volume                     745.79(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    17073
_cell_measurement_temperature    169.97(10)
_cell_measurement_theta_max      79.5150
_cell_measurement_theta_min      4.5660
_shelx_estimated_absorpt_T_max   0.494
_shelx_estimated_absorpt_T_min   0.266
_exptl_absorpt_coefficient_mu    16.403
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55758
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23798
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.263
_diffrn_reflns_theta_min         4.568
_diffrn_ambient_temperature      170.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     67.00  93.00   0.50    0.05    --   48.02  77.00  90.00   52
  2  ω     85.00 118.00   0.50    0.05    --   48.02  77.00 150.00   66
  3  ω     26.00  52.00   0.50    0.05    --   48.02  77.00 150.00   52
  4  ω     26.00  53.00   0.50    0.05    --   48.02  77.00  90.00   54
  5  ω     64.00 102.00   0.50    0.05    --   48.02  38.00  90.00   76
  6  ω     28.00  54.00   0.50    0.05    --   50.00  75.00   0.87   52
  7  ω     61.00  88.00   0.50    0.05    --   48.02  38.00  30.00   54
  8  ω     38.00  75.00   0.50    0.05    --   48.02  38.00   0.00   74
  9  ω     25.00  60.00   0.50    0.05    --   48.02  77.00 -60.00   70
 10  ω     25.00  50.00   0.50    0.05    --   48.02  77.00-180.00   50
 11  ω     56.00  94.00   0.50    0.05    --  113.25 -95.00  30.00   76
 12  ω     56.00  82.00   0.50    0.05    --  113.25-150.00  14.00   52
 13  ω    101.00 128.00   0.50    0.05    --  113.25-150.00  14.00   54
 14  ω     44.00 110.00   0.50    0.05    --  113.25-125.00  90.00  132
 15  ω     48.00 102.00   0.50    0.05    --   48.02-150.00  14.00  108
 16  ω     42.00  68.00   0.50    0.05    --  113.25-125.00 -90.00   52
 17  ω     83.00 110.00   0.50    0.05    --  113.25-125.00 -60.00   54
 18  ω     85.00 111.00   0.50    0.05    --  113.25-125.00-150.00   52
 19  ω     76.00 111.00   0.50    0.05    --  113.25-125.00 -90.00   70
 20  ω     44.00  82.00   0.50    0.05    --  113.25-125.00-150.00   76
 21  ω     42.00  76.00   0.50    0.05    --  113.25-125.00 -60.00   68
 22  ω     60.00  86.00   0.50    0.05    --  113.25 -95.00-150.00   52
 23  ω     77.00 104.00   0.50    0.05    --  113.25-125.00  30.00   54
 24  ω     50.00  96.00   0.50    0.05    --  113.25 -95.00   0.00   92
 25  ω     71.00 108.00   0.50    0.05    --  113.25-125.00 120.00   74
 26  ω     84.00 109.00   0.50    0.05    --  113.25-124.00 177.00   50
 27  ω     42.00 106.00   0.50    0.05    --  113.25 -95.00 120.00  128
 28  ω     36.00  90.00   0.50    0.05    --   48.02-124.00 177.00  108
 29  ω     80.00 105.00   0.50    0.05    --  113.25 -95.00 -60.00   50
 30  ω     44.00  69.00   0.50    0.05    --  113.25 -95.00 -60.00   50
 31  ω     43.00  74.00   0.50    0.05    --  113.25 -77.00   0.00   62
 32  ω     42.00  67.00   0.50    0.05    --  113.25 -61.00  60.00   50
 33  ω     45.00  70.00   0.50    0.05    --  113.25 -61.00  90.00   50
 34  ω     46.00  71.00   0.50    0.05    --  113.25 -61.00 -60.00   50
 35  ω     42.00  67.00   0.50    0.05    --  113.25 -61.00 -90.00   50
 36  ω     44.00  69.00   0.50    0.05    --  113.25 -61.00-150.00   50
 37  ω     60.00  85.00   0.50    0.05    --  113.25 -77.00-180.00   50
 38  ω     45.00  70.00   0.50    0.05    --  113.25 -61.00-180.00   50
 39  ω    121.00 147.00   0.50    0.05    --  113.25  30.00-120.00   52
 40  ω     71.00  97.00   0.50    0.05    --   54.00  77.00-135.11   52
 41  ω     35.00  61.00   0.50    0.05    --   58.00  77.00-163.95   52
 42  ω     32.00  57.00   0.50    0.05    --   54.00  77.00-135.11   50
 43  ω     92.00 146.00   0.50    0.05    --  113.25  77.00-180.00  108
 44  ω     93.00 159.00   0.50    0.05    --  113.25  77.00-150.00  132
 45  ω     93.00 126.00   0.50    0.05    --  113.25  77.00 -60.00   66
 46  ω     97.00 123.00   0.50    0.05    --  113.25  77.00 -90.00   52
 47  ω     91.00 159.00   0.50    0.05    --  113.25  77.00   0.00  136
 48  ω     39.00  72.00   0.50    0.05    --   62.00  77.00  77.75   66
 49  ω     91.00 146.00   0.50    0.05    --  113.25  77.00 150.00  110
 50  ω    131.00 174.00   0.50    0.05    --  113.25  77.00  90.00   86
 51  ω     99.00 174.00   0.50    0.05    --  113.25  77.00 120.00  150
 52  ω     95.00 120.00   0.50    0.05    --  113.25  77.00  90.00   50
 53  ω     97.00 122.00   0.50    0.05    --  113.25  77.00  60.00   50
 54  ω     91.00 148.00   0.50    0.05    --  113.25  77.00  30.00  114
 55  ω    101.00 126.00   0.50    0.05    --   54.00  73.00  17.19   50
 56  ω     45.00  71.00   0.50    0.05    --   66.00  73.00  77.75   52
 57  ω     37.00  63.00   0.50    0.05    --   58.00  73.00  42.99   52
 58  ω     34.00  60.00   0.50    0.05    --   54.00  73.00  17.19   52
 59  ω     95.00 120.00   0.50    0.05    --  113.25  77.00-120.00   50
 60  ω    102.00 178.00   0.50    0.05    --  113.25  61.00-180.00  152
 61  ω     92.00 118.00   0.50    0.05    --   54.00  71.00 -84.50   52
 62  ω     35.00  61.00   0.50    0.05    --   54.00  71.00 -84.50   52
 63  ω     52.00  77.00   0.50    0.05    --   74.00  76.00 -70.54   50
 64  ω    111.00 136.00   0.50    0.05    --  113.25  61.00-150.00   50
 65  ω    152.00 178.00   0.50    0.05    --  113.25  61.00-150.00   52
 66  ω    100.00 177.00   0.50    0.05    --  113.25  61.00-120.00  154
 67  ω     99.00 133.00   0.50    0.05    --  113.25  61.00   0.00   68
 68  ω    107.00 156.00   0.50    0.05    --  113.25  61.00 -90.00   98
 69  ω    136.00 176.00   0.50    0.05    --  113.25  61.00  60.00   80
 70  ω    101.00 131.00   0.50    0.05    --  113.25  61.00  60.00   60
 71  ω    100.00 138.00   0.50    0.05    --  113.25  61.00  90.00   76
 72  ω     98.00 144.00   0.50    0.05    --  113.25  61.00 120.00   92
 73  ω    104.00 176.00   0.50    0.05    --  113.25  61.00 150.00  144
 74  ω    107.00 141.00   0.50    0.05    --  113.25  61.00 -60.00   68
 75  ω    146.00 171.00   0.50    0.05    --  113.25  61.00 -60.00   50
 76  ω     97.00 178.00   0.50    0.05    --  113.25  61.00 -30.00  162
 77  ω    101.00 130.00   0.50    0.05    --  113.25  45.00   0.00   58
 78  ω    142.00 167.00   0.50    0.05    --  113.25  45.00 -30.00   50
 79  ω    144.00 169.00   0.50    0.05    --  113.25  45.00   0.00   50
 80  ω    136.00 177.00   0.50    0.05    --  113.25  45.00  30.00   82
 81  ω    122.00 147.00   0.50    0.05    --  113.25 150.00  59.00   50
 82  ω    131.00 157.00   0.50    0.05    --  113.25 124.00-103.00   52
 83  ω    104.00 153.00   0.50    0.05    --  113.25 125.00 -90.00   98
 84  ω    -14.00  20.00   0.50    0.05    --   18.00  98.00-147.69   68
 85  ω      6.00  32.00   0.50    0.05    --   34.00  94.00  70.54   52
 86  ω    -70.00 -44.00   0.50    0.05    --  -91.75  61.00 120.00   52
 87  ω   -100.00 -64.00   0.50    0.05    --  -48.02 150.00  59.00   72
 88  ω    -85.00 -48.00   0.50    0.05    --  -91.75 124.00-103.00   74
 89  ω    -81.00 -43.00   0.50    0.05    --  -48.02 124.00-103.00   76
 90  ω   -121.00 -71.00   0.50    0.05    --  -48.02 -19.00 -90.00  100
 91  ω    -95.00 -44.00   0.50    0.05    --  -48.02 -38.00-120.00  102
 92  ω    -68.00 -38.00   0.50    0.05    --  -48.02 -19.00 -90.00   60
 93  ω    -50.00 -25.00   0.50    0.05    --  -48.02 -77.00 -90.00   50
 94  ω    -72.00 -35.00   0.50    0.05    --  -48.02 -44.00  42.79   74
 95  ω    -94.00 -69.00   0.50    0.05    --  -91.75 -77.00 120.00   50
 96  ω    -97.00 -70.00   0.50    0.05    --  -91.75 -77.00  90.00   54
 97  ω   -142.00-116.00   0.50    0.05    --  -91.75 -77.00 120.00   52
 98  ω    -94.00 -69.00   0.50    0.05    --  -91.75 -77.00 -30.00   50
 99  ω    -80.00 -55.00   0.50    0.05    --  -78.00 -76.00 -67.27   50
100  ω    -81.00 -55.00   0.50    0.05    --  -78.00 -76.00-121.62   52
101  ω    -94.00 -69.00   0.50    0.05    --  -91.75 -77.00-150.00   50
102  ω   -145.00-119.00   0.50    0.05    --  -91.75 -77.00-150.00   52
103  ω   -135.00-110.00   0.50    0.05    --  -78.00 -76.00-121.62   50
104  ω   -102.00 -70.00   0.50    0.05    --  -91.75 -75.00-111.40   64
105  ω    -81.00 -56.00   0.50    0.05    --  -78.00 -75.00 -80.61   50
106  ω    -95.00 -70.00   0.50    0.05    --  -91.75 -75.00 -50.05   50
107  ω    -96.00 -71.00   0.50    0.05    --  -91.75 -74.00  11.83   50
108  ω    -76.00 -51.00   0.50    0.05    --  -74.00 -76.00  44.00   50
109  ω    -86.00 -60.00   0.50    0.05    --  -82.00 -74.00 131.73   52
110  ω   -100.00 -70.00   0.50    0.05    --  -91.75 -74.00 163.25   60
111  ω   -155.00-120.00   0.50    0.05    --  -90.00 -75.00  42.91   70
112  ω   -103.00 -73.00   0.50    0.05    --  -91.75 -71.00  65.38   60
113  ω   -112.00 -69.00   0.50    0.05    --  -90.00 -75.00  42.91   86
114  ω    -97.00 -72.00   0.50    0.05    --  -91.75 -70.00  95.89   50
115  ω    -76.00 -50.00   0.50    0.05    --  -70.00 -69.00 147.82   52
116  ω    -79.00 -54.00   0.50    0.05    --  -74.00 -69.00 136.72   50
117  ω    -76.00 -50.00   0.50    0.05    --  -70.00 -69.00 101.22   52
118  ω    -79.00 -48.00   0.50    0.05    --  -66.00 -68.00 161.59   62
119  ω    -97.00 -72.00   0.50    0.05    --  -91.75 -69.00  -6.88   50
120  ω    -81.00 -56.00   0.50    0.05    --  -78.00 -74.00 -92.06   50
121  ω   -109.00 -71.00   0.50    0.05    --  -91.75 -74.00-100.28   76
122  ω   -111.00 -73.00   0.50    0.05    --  -91.75 -68.00-174.29   76
123  ω    -89.00 -63.00   0.50    0.05    --  -82.00 -73.00-100.82   52
124  ω   -102.00 -74.00   0.50    0.05    --  -91.75 -66.00-151.29   56
125  ω   -110.00 -73.00   0.50    0.05    --  -91.75 -67.00 -86.81   74
126  ω    -73.00 -47.00   0.50    0.05    --  -66.00 -67.00 -25.55   52
127  ω    -81.00 -55.00   0.50    0.05    --  -70.00 -66.00 -16.33   52
128  ω    -86.00 -51.00   0.50    0.05    --  -66.00 -63.00-169.75   70
129  ω    -82.00 -56.00   0.50    0.05    --  -74.00 -67.00  -3.38   52
130  ω   -135.00-109.00   0.50    0.05    --  -66.00 -68.00 161.59   52
131  ω    -95.00 -70.00   0.50    0.05    --  -86.00 -65.00 162.47   50
132  ω    -86.00 -57.00   0.50    0.05    --  -74.00 -65.00 157.40   58
133  ω    -75.00 -50.00   0.50    0.05    --  -66.00 -63.00 -64.09   50
134  ω    -76.00 -50.00   0.50    0.05    --  -66.00 -62.00 -78.84   52
135  ω    -82.00 -54.00   0.50    0.05    --  -70.00 -63.00-179.50   56
136  ω   -130.00-105.00   0.50    0.05    --  -66.00 -63.00-169.75   50
137  ω    -78.00 -53.00   0.50    0.05    --  -70.00 -62.00 -50.68   50
138  ω    -93.00 -68.00   0.50    0.05    --  -82.00 -61.00 -32.19   50
139  ω   -107.00 -81.00   0.50    0.05    --  -91.75 -61.00 -30.00   52
140  ω    -92.00 -67.00   0.50    0.05    --  -82.00 -58.00 -50.80   50
141  ω    -87.00 -61.00   0.50    0.05    --  -74.00 -60.00  52.22   52
142  ω    -79.00 -54.00   0.50    0.05    --  -70.00 -61.00  75.39   50
143  ω   -101.00 -75.00   0.50    0.05    --  -91.75 -62.00 111.29   52
144  ω   -143.00-118.00   0.50    0.05    --  -91.75-124.00 177.00   50
145  ω   -120.00 -95.00   0.50    0.05    --  -48.02-124.00 177.00   50
146  ω   -107.00 -82.00   0.50    0.05    --  -48.02-150.00  14.00   50
147  ω   -127.00-102.00   0.50    0.05    --  -91.75-150.00  14.00   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                3057
_reflns_number_total             3180
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.030
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.0037(3)
_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     226
_refine_ls_number_reflns         3180
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.075
_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)+(0.0580P)²+0.5808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0919
_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.a Free rotating group:
 O3W(H3WA,H3WB), O2W(H2WA,H2WB)
2.b Rotating group:
 O1W(H1WA,H1WB)
2.c Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), N4(H4A,H4B,H4C), N3(H3A,H3B,H3C), 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
Mo1 Mo 0.67072(3) 0.09481(2) 0.53985(2) 0.01211(12) Uani 1 1 d . . . . .
Co1 Co 0.37700(6) 0.73476(5) 0.02570(5) 0.00819(14) Uani 1 1 d . . . . .
O8 O 0.5923(3) 0.8374(2) 0.0189(2) 0.0126(4) Uani 1 1 d . . . . .
O4 O 0.8219(3) 0.1732(2) 0.3241(2) 0.0142(4) Uani 1 1 d . . . . .
O9 O 0.4983(3) 0.5693(2) 0.1106(2) 0.0117(4) Uani 1 1 d . . . . .
O6 O 1.0732(3) 0.3095(2) 0.1639(2) 0.0182(5) Uani 1 1 d . . . . .
O2 O 0.500000 0.000000 0.500000 0.0223(7) Uani 1 2 d S . P . .
O10 O 0.8530(3) 0.7958(2) 0.0878(3) 0.0190(5) Uani 1 1 d . . . . .
O5 O 0.8625(3) 0.2543(3) 0.5080(2) 0.0216(5) Uani 1 1 d . . . . .
O11 O 0.7316(3) 0.5124(2) 0.2088(2) 0.0209(5) Uani 1 1 d . . . . .
O7 O 1.0920(3) 0.4169(3) 0.3591(2) 0.0224(5) Uani 1 1 d . . . . .
O1W O 0.5216(4) 0.2865(2) 0.4348(3) 0.0227(5) Uani 1 1 d . . . . .
H1WA H 0.449109 0.311837 0.497456 0.034 Uiso 1 1 d R U . . .
H1WB H 0.604003 0.357951 0.383449 0.034 Uiso 1 1 d R U . . .
O3 O 0.5407(4) 0.1087(3) 0.6885(2) 0.0260(6) Uani 1 1 d . . . . .
O3W O 0.2257(4) 0.3604(4) 0.5917(3) 0.0368(7) Uani 1 1 d G . . . .
H3WA H 0.219486 0.403673 0.646334 0.055 Uiso 1 1 d G U . . .
H3WB H 0.171208 0.413423 0.530794 0.055 Uiso 1 1 d G U . . .
N2 N 0.5074(4) 0.7396(3) -0.1572(3) 0.0138(5) Uani 1 1 d . . . . .
H2A H 0.432370 0.773436 -0.213989 0.017 Uiso 1 1 calc R U . . .
H2B H 0.535098 0.651207 -0.150015 0.017 Uiso 1 1 calc R U . . .
H2C H 0.615587 0.796446 -0.192673 0.017 Uiso 1 1 calc R U . . .
N4 N 0.2643(4) 0.9066(3) -0.0532(3) 0.0195(6) Uani 1 1 d . . . . .
H4A H 0.232138 0.907809 -0.127867 0.023 Uiso 1 1 calc R U . . .
H4B H 0.347815 0.981222 -0.079922 0.023 Uiso 1 1 calc R U . . .
H4C H 0.159729 0.912029 0.010861 0.023 Uiso 1 1 calc R U . . .
N3 N 0.1666(4) 0.6215(3) 0.0384(3) 0.0147(5) Uani 1 1 d . . . . .
H3A H 0.175028 0.622741 -0.046405 0.018 Uiso 1 1 calc R U . . .
H3B H 0.057533 0.656901 0.068873 0.018 Uiso 1 1 calc R U . . .
H3C H 0.168077 0.531524 0.098623 0.018 Uiso 1 1 calc R U . . .
O1 O 0.8101(4) -0.0364(3) 0.5941(3) 0.0293(6) Uani 1 1 d . . . . .
N1 N 0.2519(4) 0.7248(3) 0.2107(3) 0.0183(6) Uani 1 1 d . . . . .
H1A H 0.150498 0.776738 0.208342 0.022 Uiso 1 1 calc R U . . .
H1B H 0.333292 0.759372 0.241266 0.022 Uiso 1 1 calc R U . . .
H1C H 0.213664 0.633805 0.268894 0.022 Uiso 1 1 calc R U . . .
C3 C 0.7063(4) 0.7579(3) 0.0766(3) 0.0117(6) Uani 1 1 d . . . . .
O2W O 0.9754(5) 0.9333(4) 0.2380(4) 0.0445(8) Uani 1 1 d G . . . .
H2WA H 0.902280 0.859914 0.299647 0.067 Uiso 1 1 d G U . . .
H2WB H 1.041195 0.954559 0.282907 0.067 Uiso 1 1 d G U . . .
C1 C 0.9631(4) 0.2647(3) 0.2793(3) 0.0110(6) Uani 1 1 d . . . . .
C4 C 0.6437(4) 0.5988(3) 0.1384(3) 0.0122(6) Uani 1 1 d . . . . .
C2 C 0.9798(4) 0.3191(3) 0.3883(3) 0.0142(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 O4 2.150(2) . ?
Mo1 O2 1.8720(2) . ?
Mo1 O5 2.083(2) . ?
Mo1 O1W 2.292(2) . ?
Mo1 O3 1.709(3) . ?
Mo1 O1 1.697(3) . ?
Co1 O8 1.923(2) . ?
Co1 O9 1.929(2) . ?
Co1 N2 1.955(3) . ?
Co1 N4 1.925(3) . ?
Co1 N3 1.932(3) . ?
Co1 N1 1.949(3) . ?
O8 C3 1.277(4) . ?
O4 C1 1.291(4) . ?
O9 C4 1.279(4) . ?
O6 C1 1.219(4) . ?
O10 C3 1.226(4) . ?
O5 C2 1.288(4) . ?
O11 C4 1.231(4) . ?
O7 C2 1.220(4) . ?
O1W H1WA 0.8713 . ?
O1W H1WB 0.8712 . ?
O3W H3WA 0.8706 . ?
O3W H3WB 0.8699 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
C3 C4 1.552(4) . ?
O2W H2WA 0.8702 . ?
O2W H2WB 0.8701 . ?
C1 C2 1.543(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Mo1 O1W 74.65(9) . . ?
O2 Mo1 O4 87.22(6) . . ?
O2 Mo1 O5 157.86(7) . . ?
O2 Mo1 O1W 82.78(7) . . ?
O5 Mo1 O4 74.43(8) . . ?
O5 Mo1 O1W 80.52(10) . . ?
O3 Mo1 O4 155.07(11) . . ?
O3 Mo1 O2 102.79(9) . . ?
O3 Mo1 O5 89.80(11) . . ?
O3 Mo1 O1W 83.92(11) . . ?
O1 Mo1 O4 96.57(11) . . ?
O1 Mo1 O2 99.74(10) . . ?
O1 Mo1 O5 94.66(12) . . ?
O1 Mo1 O1W 170.81(11) . . ?
O1 Mo1 O3 103.99(14) . . ?
O8 Co1 O9 85.25(9) . . ?
O8 Co1 N2 89.22(10) . . ?
O8 Co1 N4 91.24(11) . . ?
O8 Co1 N3 176.62(10) . . ?
O8 Co1 N1 90.39(11) . . ?
O9 Co1 N2 90.35(10) . . ?
O9 Co1 N3 91.38(11) . . ?
O9 Co1 N1 87.75(11) . . ?
N4 Co1 O9 175.93(11) . . ?
N4 Co1 N2 91.67(12) . . ?
N4 Co1 N3 92.13(12) . . ?
N4 Co1 N1 90.22(13) . . ?
N3 Co1 N2 91.07(11) . . ?
N3 Co1 N1 89.21(12) . . ?
N1 Co1 N2 178.08(12) . . ?
C3 O8 Co1 113.09(19) . . ?
C1 O4 Mo1 118.23(18) . . ?
C4 O9 Co1 112.22(19) . . ?
Mo1 O2 Mo1 180.0 . 2_656 ?
C2 O5 Mo1 120.44(19) . . ?
Mo1 O1W H1WA 109.1 . . ?
Mo1 O1W H1WB 109.4 . . ?
H1WA O1W H1WB 104.5 . . ?
H3WA O3W H3WB 104.5 . . ?
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 . . ?
Co1 N3 H3A 109.5 . . ?
Co1 N3 H3B 109.5 . . ?
Co1 N3 H3C 109.5 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
Co1 N1 H1A 109.5 . . ?
Co1 N1 H1B 109.5 . . ?
Co1 N1 H1C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
O8 C3 C4 114.1(3) . . ?
O10 C3 O8 126.5(3) . . ?
O10 C3 C4 119.4(3) . . ?
H2WA O2W H2WB 104.5 . . ?
O4 C1 C2 112.7(2) . . ?
O6 C1 O4 126.3(3) . . ?
O6 C1 C2 121.0(3) . . ?
O9 C4 C3 114.6(3) . . ?
O11 C4 O9 125.2(3) . . ?
O11 C4 C3 120.2(3) . . ?
O5 C2 C1 113.6(3) . . ?
O7 C2 O5 124.9(3) . . ?
O7 C2 C1 121.5(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
Mo1 O4 C1 O6 172.7(2) . . . . ?
Mo1 O4 C1 C2 -8.8(3) . . . . ?
Mo1 O5 C2 O7 177.1(3) . . . . ?
Mo1 O5 C2 C1 -1.0(4) . . . . ?
Co1 O8 C3 O10 -179.3(3) . . . . ?
Co1 O8 C3 C4 -0.3(3) . . . . ?
Co1 O9 C4 O11 169.8(3) . . . . ?
Co1 O9 C4 C3 -9.7(3) . . . . ?
O8 C3 C4 O9 6.9(4) . . . . ?
O8 C3 C4 O11 -172.6(3) . . . . ?
O4 C1 C2 O5 6.4(4) . . . . ?
O4 C1 C2 O7 -171.8(3) . . . . ?
O6 C1 C2 O5 -175.0(3) . . . . ?
O6 C1 C2 O7 6.8(5) . . . . ?
O10 C3 C4 O9 -174.0(3) . . . . ?
O10 C3 C4 O11 6.5(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
;
####################################################################### 
# 
# 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 2088482'
loop_
_audit_author_name
_audit_author_address
'Dino Kuzman'
;University of Zagreb
Croatia
;
_audit_update_record             
;
2021-09-14 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT306_7                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
RESPONSE: There are 5 water molecules in the asymmetric unit 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. Therefor they have been left out of 
the model
;
_vrf_PLAT430_7                   
;
PROBLEM: Short Inter D...A Contact  O2W      ..O2W      .       2.72 Ang.  
RESPONSE: See above
;
# end Validation Reply Form

_audit_creation_date             2021-05-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Co2 H21 Mo5 N7 O18, 5(H2O)'
_chemical_formula_sum            'Co2 H31 Mo5 N7 O23'
_chemical_formula_weight         1094.83
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co -2.3653 3.6143 '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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.3392(4)
_cell_length_b                   28.0114(9)
_cell_length_c                   9.6973(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.988(4)
_cell_angle_gamma                90
_cell_volume                     2471.95(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13062
_cell_measurement_temperature    169.98(10)
_cell_measurement_theta_max      75.7170
_cell_measurement_theta_min      3.1570
_shelx_estimated_absorpt_T_max   0.453
_shelx_estimated_absorpt_T_min   0.188
_exptl_absorpt_coefficient_mu    31.395
_exptl_absorpt_correction_T_max  0.476
_exptl_absorpt_correction_T_min  0.234
_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            violet
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.915
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2072
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0247
1 0 0 0.0247
0 1 0 0.0210
0 -1 0 0.0114
2 5 -5 0.0277
-2 -5 5 0.0277

_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_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
-0.9971 0.0026 -0.0009 0.0905 -0.1260 0.0664
0.9971 -0.0026 0.0009 -0.0905 0.1260 -0.0664
0.0006 0.9999 -0.0004 -0.0436 -0.0333 -0.0038
-0.0006 -0.9999 0.0004 0.0436 0.0333 0.0038
1.9935 4.9816 -5.0008 -0.0696 -0.2715 -0.8075
-1.9935 -4.9816 5.0008 0.0696 0.2715 0.8075

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            26766
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.236
_diffrn_reflns_theta_min         3.155
_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 0.9996
_diffrn_measured_fraction_theta_max 0.9519
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -37.00   0.50    0.44    --  -47.77 -38.00-120.00  152
  2  ω   -103.00 -77.00   0.50    0.44    --  -47.77-125.00-120.00   52
  3  ω    -62.00  18.00   0.50    0.44    --  -47.77  57.00  30.00  160
  4  ω    -16.00  28.00   0.50    0.44    --  -47.77  19.00  60.00   88
  5  ω    -35.00  10.00   0.50    0.44    --  -47.77  38.00   0.00   90
  6  ω     -1.00  72.00   0.50    0.44    --   47.77 -99.00-120.00  146
  7  ω    -66.00 -41.00   0.50    1.75    --  -91.75  57.00-150.00   50
  8  ω   -163.00-119.00   0.50    1.75    --  -91.75 -57.00-120.00   88
  9  ω   -114.00 -88.00   0.50    1.75    --  -91.75 -57.00-120.00   52
 10  ω   -140.00 -88.00   0.50    1.75    --  -91.75 -99.00 -90.00  104
 11  ω    -83.00 -25.00   0.50    1.75    --  -91.75  77.00 120.00  116
 12  ω   -161.00 -89.00   0.50    1.75    --  -91.75 -38.00 -30.00  144
 13  ω    -52.00 -22.00   0.50    1.75    --  -91.75  57.00  60.00   60
 14  ω    -85.00 -56.00   0.50    1.75    --  -91.75 125.00 150.00   58
 15  ω   -164.00 -78.00   0.50    1.75    --  -91.75 -38.00 -90.00  172
 16  ω    -52.00 -26.00   0.50    1.75    --  -91.75 125.00 150.00   52
 17  ω    -59.00 -33.00   0.50    1.75    --  -91.75  57.00-180.00   52
 18  ω    -80.00 -34.00   0.50    1.75    --  -91.75 125.00 -30.00   92
 19  ω     39.00 103.00   0.50    1.75    --  107.54 -77.00-150.00  128
 20  ω     97.00 170.00   0.50    1.75    --  107.54  38.00 150.00  146
 21  ω     44.00  93.00   0.50    1.75    --  107.54 -99.00 -30.00   98
 22  ω     35.00  61.00   0.50    1.75    --  107.54 -57.00  30.00   52
 23  ω     39.00  64.00   0.50    1.75    --  107.54 -57.00  60.00   50
 24  ω     36.00  67.00   0.50    1.75    --  107.54 -99.00  60.00   62
 25  ω     71.00 103.00   0.50    1.75    --  107.54 -99.00  60.00   64
 26  ω     71.00 106.00   0.50    1.75    --  107.54-125.00-120.00   70
 27  ω     35.00  68.00   0.50    1.75    --  107.54-125.00-120.00   66
 28  ω    131.00 161.00   0.50    1.75    --  107.54  38.00  90.00   60
 29  ω    103.00 128.00   0.50    1.75    --  107.54  38.00  90.00   50
 30  ω     44.00 111.00   0.50    1.75    --  107.54-125.00  60.00  134
 31  ω     36.00  66.00   0.50    1.75    --  107.54 -57.00 -90.00   60
 32  ω     53.00 110.00   0.50    1.75    --  107.54-125.00-180.00  114
 33  ω     83.00 111.00   0.50    1.75    --  107.54-125.00  30.00   56
 34  ω     85.00 111.00   0.50    1.75    --  107.54-125.00 150.00   52
 35  ω     44.00  69.00   0.50    1.75    --  107.54-125.00  30.00   50
 36  ω     81.00 106.00   0.50    1.75    --  107.54 -99.00-150.00   50
 37  ω     46.00  71.00   0.50    1.75    --  107.54-125.00 150.00   50
 38  ω     81.00 108.00   0.50    1.75    --  107.54-107.00 -71.57   54
 39  ω     37.00  63.00   0.50    1.75    --  107.54-107.00 -71.57   52
;
_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      -0.0908574000
_diffrn_orient_matrix_UB_12      -0.0435584000
_diffrn_orient_matrix_UB_13      -0.0656970000
_diffrn_orient_matrix_UB_21      0.1262367000
_diffrn_orient_matrix_UB_22      -0.0333630000
_diffrn_orient_matrix_UB_23      0.0713722000
_diffrn_orient_matrix_UB_31      -0.0667642000
_diffrn_orient_matrix_UB_32      -0.0037512000
_diffrn_orient_matrix_UB_33      0.1311224000
_diffrn_oxdiff_digest_frames     
;
0186be8b2d6b83f011a49211b016c06f9f00034b11d
;
_diffrn_oxdiff_digest_hkl        
;
019bd7cae1eb806cabb73e1134bc2bdc465b83
;
_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                4599
_reflns_number_total             5035
_reflns_odcompleteness_completeness 99.96
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.460
_refine_diff_density_min         -1.484
_refine_diff_density_rms         0.250
_refine_ls_extinction_coef       0.000100(19)
_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    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5035
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0623
_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)+(0.0399P)²+73.8004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1488
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H) groups
2.a Idealised Me refined as rotating group:
 N3(H3A,H3B,H3C), N4(H4A,H4B,H4C), N1(H1A,H1B,H1C), N2(H2A,H2B,H2C), N7(H7A,
 H7B,H7C), N6(H6A,H6B,H6C), N5(H5A,H5B,H5C)
;
_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
Mo4 Mo 0.91309(9) 0.40534(3) 0.35110(8) 0.0244(2) Uani 1 1 d . . . . .
Mo3 Mo 0.72782(10) 0.43009(3) 0.61244(9) 0.0252(2) Uani 1 1 d . . . . .
Mo5 Mo 0.54391(10) 0.39948(3) 0.27339(9) 0.0273(2) Uani 1 1 d . . . . .
Mo1 Mo 0.92145(11) 0.33025(3) 0.60743(10) 0.0335(2) Uani 1 1 d . . . . .
Mo2 Mo 0.57015(12) 0.32413(3) 0.53221(10) 0.0367(3) Uani 1 1 d . . . . .
Co1 Co 0.71619(19) 0.49147(6) 0.35231(17) 0.0239(4) Uani 1 1 d . . . . .
Co2 Co 0.7393(2) 0.32741(6) 0.08306(18) 0.0300(4) Uani 1 1 d . . . . .
O14 O 0.7253(8) 0.4354(3) 0.2401(8) 0.0278(15) Uani 1 1 d . . . . .
O13 O 0.8579(8) 0.4564(2) 0.4844(7) 0.0239(14) Uani 1 1 d . . . . .
O12 O 0.5848(7) 0.4513(2) 0.4255(7) 0.0244(14) Uani 1 1 d . . . . .
O17 O 0.5911(8) 0.3540(3) 0.1648(8) 0.0304(16) Uani 1 1 d . . . . .
O18 O 0.8825(9) 0.3575(3) 0.2286(8) 0.0297(16) Uani 1 1 d . . . . .
O5 O 0.8832(8) 0.3981(3) 0.7105(8) 0.0288(16) Uani 1 1 d . . . . .
O6 O 0.5823(9) 0.3931(3) 0.6467(8) 0.0329(17) Uani 1 1 d . . . . .
O3 O 1.0292(9) 0.3753(3) 0.5093(8) 0.0324(17) Uani 1 1 d . . . . .
O10 O 0.4442(9) 0.3643(3) 0.3857(9) 0.0380(19) Uani 1 1 d . . . . .
O7 O 0.7186(9) 0.4802(3) 0.7132(8) 0.0298(16) Uani 1 1 d . . . . .
O4 O 0.7503(10) 0.3114(3) 0.6731(8) 0.0386(19) Uani 1 1 d . . . . .
O16 O 0.4081(9) 0.4293(3) 0.1619(9) 0.0360(18) Uani 1 1 d . . . . .
O15 O 1.0376(8) 0.4396(3) 0.2935(8) 0.0294(16) Uani 1 1 d . . . . .
O11 O 0.7357(9) 0.3685(3) 0.4586(8) 0.0304(16) Uani 1 1 d . . . . .
N3 N 0.5651(10) 0.5205(3) 0.2019(9) 0.0283(19) Uani 1 1 d . . . . .
H3A H 0.571881 0.508152 0.116692 0.16(11) Uiso 1 1 calc R . . . .
H3B H 0.578903 0.552609 0.201568 0.14(10) Uiso 1 1 calc R . . . .
H3C H 0.474628 0.514029 0.217565 0.03(3) Uiso 1 1 calc R . . . .
O2 O 1.0592(11) 0.3179(3) 0.7504(9) 0.045(2) Uani 1 1 d . . . . .
N4 N 0.7364(11) 0.3862(3) -0.0293(10) 0.033(2) Uani 1 1 d . . . . .
H4A H 0.659828 0.385078 -0.106191 0.040 Uiso 1 1 calc R U . . .
H4B H 0.822160 0.388806 -0.058404 0.040 Uiso 1 1 calc R U . . .
H4C H 0.725780 0.411985 0.024751 0.040 Uiso 1 1 calc R U . . .
N1 N 0.6974(10) 0.5439(3) 0.4778(10) 0.0283(19) Uani 1 1 d . . . . .
H1A H 0.698738 0.572112 0.431387 0.06(5) Uiso 1 1 calc R . . . .
H1B H 0.773492 0.543132 0.555057 0.03(3) Uiso 1 1 calc R . . . .
H1C H 0.611008 0.541164 0.505740 0.04(4) Uiso 1 1 calc R . . . .
O9 O 0.4385(11) 0.3061(3) 0.6216(10) 0.047(2) Uani 1 1 d . . . . .
O8 O 0.5806(11) 0.2771(3) 0.4242(10) 0.047(2) Uani 1 1 d . . . . .
O1 O 0.9257(11) 0.2836(3) 0.4925(10) 0.047(2) Uani 1 1 d . . . . .
N2 N 0.8652(10) 0.5265(3) 0.2863(10) 0.0291(19) Uani 1 1 d . . . . .
H2A H 0.876754 0.513811 0.203193 0.05(4) Uiso 1 1 calc R . . . .
H2B H 0.951632 0.524710 0.351892 0.03(3) Uiso 1 1 calc R . . . .
H2C H 0.837482 0.557639 0.272776 0.03(3) Uiso 1 1 calc R . . . .
N7 N 0.7448(12) 0.2712(3) 0.2019(10) 0.036(2) Uani 1 1 d . . . . .
H7A H 0.776953 0.245724 0.159138 0.044 Uiso 1 1 calc R U . . .
H7B H 0.653078 0.265151 0.214910 0.044 Uiso 1 1 calc R U . . .
H7C H 0.807084 0.276527 0.287178 0.044 Uiso 1 1 calc R U . . .
O2W O 0.8564(12) 0.5128(4) 0.9829(10) 0.057(3) Uani 1 1 d . . . . .
N6 N 0.8926(14) 0.3010(4) 0.0015(12) 0.047(3) Uani 1 1 d . . . . .
H6A H 0.869229 0.305361 -0.093874 0.057 Uiso 1 1 calc R U . . .
H6B H 0.901752 0.269189 0.021026 0.057 Uiso 1 1 calc R U . . .
H6C H 0.979159 0.315898 0.039071 0.057 Uiso 1 1 calc R U . . .
N5 N 0.5892(14) 0.3000(4) -0.0622(11) 0.051(3) Uani 1 1 d . . . . .
H5A H 0.627025 0.292709 -0.138205 0.061 Uiso 1 1 calc R U . . .
H5B H 0.514412 0.321310 -0.088493 0.061 Uiso 1 1 calc R U . . .
H5C H 0.554552 0.272997 -0.028930 0.061 Uiso 1 1 calc R U . . .
O1W O 0.3385(14) 0.3774(4) 0.8042(17) 0.083(4) Uani 1 1 d . . . . .
O3W O 0.9087(16) 0.6095(5) 1.0054(18) 0.094(4) Uani 1 1 d . . . . .
O5W O 0.8164(17) 0.7066(6) 0.675(2) 0.111(5) Uani 1 1 d . . . . .
O4W O 0.728(2) 0.6925(6) 0.941(2) 0.131(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
Mo4 Co1 3.0352(18) . ?
Mo4 O14 2.024(8) . ?
Mo4 O13 2.070(7) . ?
Mo4 O18 1.771(7) . ?
Mo4 O3 1.868(7) . ?
Mo4 O15 1.696(7) . ?
Mo4 O11 2.381(7) . ?
Mo3 Co1 3.0346(18) . ?
Mo3 O13 2.059(7) . ?
Mo3 O12 2.082(7) . ?
Mo3 O5 1.787(7) . ?
Mo3 O6 1.798(8) . ?
Mo3 O7 1.724(7) . ?
Mo3 O11 2.293(7) . ?
Mo5 Co1 3.0431(18) . ?
Mo5 O14 2.057(7) . ?
Mo5 O12 2.043(7) . ?
Mo5 O17 1.770(7) . ?
Mo5 O10 1.866(8) . ?
Mo5 O16 1.691(8) . ?
Mo5 O11 2.396(8) . ?
Mo1 Mo2 3.2015(15) . ?
Mo1 O5 2.212(7) . ?
Mo1 O3 1.985(8) . ?
Mo1 O4 1.922(8) . ?
Mo1 O11 2.262(8) . ?
Mo1 O2 1.702(9) . ?
Mo1 O1 1.723(9) . ?
Mo2 O6 2.220(8) . ?
Mo2 O10 1.979(9) . ?
Mo2 O4 1.947(9) . ?
Mo2 O11 2.223(7) . ?
Mo2 O9 1.732(8) . ?
Mo2 O8 1.700(8) . ?
Co1 O14 1.923(7) . ?
Co1 O13 1.896(7) . ?
Co1 O12 1.915(7) . ?
Co1 N3 1.963(9) . ?
Co1 N1 1.941(8) . ?
Co1 N2 1.926(9) . ?
Co2 O17 1.896(8) . ?
Co2 O18 1.909(8) . ?
Co2 N4 1.973(9) . ?
Co2 N7 1.944(9) . ?
Co2 N6 1.932(11) . ?
Co2 N5 1.910(11) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 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 . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 H6C 0.9100 . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 H5C 0.9100 . ?

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
O14 Mo4 Co1 38.5(2) . . ?
O14 Mo4 O13 74.7(3) . . ?
O14 Mo4 O11 78.9(3) . . ?
O13 Mo4 Co1 38.0(2) . . ?
O13 Mo4 O11 74.4(3) . . ?
O18 Mo4 Co1 126.7(3) . . ?
O18 Mo4 O14 88.2(3) . . ?
O18 Mo4 O13 156.5(3) . . ?
O18 Mo4 O3 100.7(3) . . ?
O18 Mo4 O11 86.7(3) . . ?
O3 Mo4 Co1 126.5(2) . . ?
O3 Mo4 O14 153.9(3) . . ?
O3 Mo4 O13 88.8(3) . . ?
O3 Mo4 O11 77.2(3) . . ?
O15 Mo4 Co1 90.7(3) . . ?
O15 Mo4 O14 99.5(3) . . ?
O15 Mo4 O13 95.7(3) . . ?
O15 Mo4 O18 103.1(3) . . ?
O15 Mo4 O3 102.2(4) . . ?
O15 Mo4 O11 170.1(3) . . ?
O11 Mo4 Co1 82.02(19) . . ?
O13 Mo3 Co1 38.0(2) . . ?
O13 Mo3 O12 73.9(3) . . ?
O13 Mo3 O11 76.6(3) . . ?
O12 Mo3 Co1 38.59(19) . . ?
O12 Mo3 O11 75.9(3) . . ?
O5 Mo3 Co1 126.8(2) . . ?
O5 Mo3 O13 89.0(3) . . ?
O5 Mo3 O12 153.1(3) . . ?
O5 Mo3 O6 99.8(4) . . ?
O5 Mo3 O11 80.1(3) . . ?
O6 Mo3 Co1 126.3(3) . . ?
O6 Mo3 O13 153.0(3) . . ?
O6 Mo3 O12 87.8(3) . . ?
O6 Mo3 O11 79.8(3) . . ?
O7 Mo3 Co1 90.7(2) . . ?
O7 Mo3 O13 99.3(3) . . ?
O7 Mo3 O12 99.1(3) . . ?
O7 Mo3 O5 104.2(3) . . ?
O7 Mo3 O6 103.2(3) . . ?
O7 Mo3 O11 174.1(3) . . ?
O11 Mo3 Co1 83.44(19) . . ?
O14 Mo5 Co1 38.5(2) . . ?
O14 Mo5 O11 78.0(3) . . ?
O12 Mo5 Co1 38.22(19) . . ?
O12 Mo5 O14 74.9(3) . . ?
O12 Mo5 O11 74.3(3) . . ?
O17 Mo5 Co1 124.8(3) . . ?
O17 Mo5 O14 86.3(3) . . ?
O17 Mo5 O12 155.4(3) . . ?
O17 Mo5 O10 100.9(3) . . ?
O17 Mo5 O11 86.6(3) . . ?
O10 Mo5 Co1 127.3(2) . . ?
O10 Mo5 O14 152.5(3) . . ?
O10 Mo5 O12 89.5(3) . . ?
O10 Mo5 O11 76.0(3) . . ?
O16 Mo5 Co1 91.2(3) . . ?
O16 Mo5 O14 100.6(4) . . ?
O16 Mo5 O12 95.9(3) . . ?
O16 Mo5 O17 103.1(4) . . ?
O16 Mo5 O10 103.5(4) . . ?
O16 Mo5 O11 170.1(3) . . ?
O11 Mo5 Co1 81.62(18) . . ?
O5 Mo1 Mo2 83.6(2) . . ?
O5 Mo1 O11 72.7(3) . . ?
O3 Mo1 Mo2 121.9(2) . . ?
O3 Mo1 O5 79.7(3) . . ?
O3 Mo1 O11 78.0(3) . . ?
O4 Mo1 Mo2 34.4(3) . . ?
O4 Mo1 O5 81.7(3) . . ?
O4 Mo1 O3 151.9(3) . . ?
O4 Mo1 O11 76.5(3) . . ?
O11 Mo1 Mo2 43.97(19) . . ?
O2 Mo1 Mo2 136.3(3) . . ?
O2 Mo1 O5 88.6(4) . . ?
O2 Mo1 O3 98.5(4) . . ?
O2 Mo1 O4 101.9(4) . . ?
O2 Mo1 O11 161.4(3) . . ?
O2 Mo1 O1 104.4(4) . . ?
O1 Mo1 Mo2 89.0(3) . . ?
O1 Mo1 O5 166.5(4) . . ?
O1 Mo1 O3 94.8(4) . . ?
O1 Mo1 O4 98.5(4) . . ?
O1 Mo1 O11 94.1(4) . . ?
O6 Mo2 Mo1 84.5(2) . . ?
O6 Mo2 O11 73.3(3) . . ?
O10 Mo2 Mo1 123.1(2) . . ?
O10 Mo2 O6 79.6(3) . . ?
O10 Mo2 O11 78.2(3) . . ?
O4 Mo2 Mo1 33.9(2) . . ?
O4 Mo2 O6 82.5(3) . . ?
O4 Mo2 O10 152.6(3) . . ?
O4 Mo2 O11 76.9(3) . . ?
O11 Mo2 Mo1 44.9(2) . . ?
O9 Mo2 Mo1 135.1(3) . . ?
O9 Mo2 O6 88.0(3) . . ?
O9 Mo2 O10 98.7(4) . . ?
O9 Mo2 O4 101.2(4) . . ?
O9 Mo2 O11 161.4(3) . . ?
O8 Mo2 Mo1 89.1(3) . . ?
O8 Mo2 O6 168.5(4) . . ?
O8 Mo2 O10 96.0(4) . . ?
O8 Mo2 O4 97.5(4) . . ?
O8 Mo2 O11 95.5(4) . . ?
O8 Mo2 O9 103.2(4) . . ?
Mo4 Co1 Mo5 67.20(4) . . ?
Mo3 Co1 Mo4 69.16(4) . . ?
Mo3 Co1 Mo5 69.35(4) . . ?
O14 Co1 Mo4 41.0(2) . . ?
O14 Co1 Mo3 90.6(2) . . ?
O14 Co1 Mo5 41.8(2) . . ?
O14 Co1 N3 91.9(4) . . ?
O14 Co1 N1 174.1(4) . . ?
O14 Co1 N2 95.8(4) . . ?
O13 Co1 Mo4 42.2(2) . . ?
O13 Co1 Mo3 41.9(2) . . ?
O13 Co1 Mo5 88.9(2) . . ?
O13 Co1 O14 81.2(3) . . ?
O13 Co1 O12 81.6(3) . . ?
O13 Co1 N3 172.9(3) . . ?
O13 Co1 N1 96.7(3) . . ?
O13 Co1 N2 92.4(4) . . ?
O12 Co1 Mo4 88.5(2) . . ?
O12 Co1 Mo3 42.7(2) . . ?
O12 Co1 Mo5 41.3(2) . . ?
O12 Co1 O14 81.0(3) . . ?
O12 Co1 N3 96.0(4) . . ?
O12 Co1 N1 93.3(3) . . ?
O12 Co1 N2 173.5(4) . . ?
N3 Co1 Mo4 131.4(3) . . ?
N3 Co1 Mo3 137.5(3) . . ?
N3 Co1 Mo5 85.0(3) . . ?
N1 Co1 Mo4 138.1(3) . . ?
N1 Co1 Mo3 84.2(3) . . ?
N1 Co1 Mo5 133.0(3) . . ?
N1 Co1 N3 90.1(4) . . ?
N2 Co1 Mo4 85.4(3) . . ?
N2 Co1 Mo3 132.2(3) . . ?
N2 Co1 Mo5 136.8(3) . . ?
N2 Co1 N3 89.7(4) . . ?
N2 Co1 N1 89.8(4) . . ?
O17 Co2 O18 88.5(3) . . ?
O17 Co2 N4 89.0(4) . . ?
O17 Co2 N7 89.7(4) . . ?
O17 Co2 N6 179.1(5) . . ?
O17 Co2 N5 89.0(5) . . ?
O18 Co2 N4 87.7(4) . . ?
O18 Co2 N7 89.9(4) . . ?
O18 Co2 N6 90.6(4) . . ?
O18 Co2 N5 177.0(4) . . ?
N7 Co2 N4 177.3(4) . . ?
N6 Co2 N4 90.8(4) . . ?
N6 Co2 N7 90.5(4) . . ?
N5 Co2 N4 90.7(5) . . ?
N5 Co2 N7 91.7(5) . . ?
N5 Co2 N6 91.9(5) . . ?
Mo4 O14 Mo5 111.0(3) . . ?
Co1 O14 Mo4 100.5(3) . . ?
Co1 O14 Mo5 99.7(3) . . ?
Mo3 O13 Mo4 113.1(3) . . ?
Co1 O13 Mo4 99.8(3) . . ?
Co1 O13 Mo3 100.1(3) . . ?
Mo5 O12 Mo3 113.9(3) . . ?
Co1 O12 Mo3 98.7(3) . . ?
Co1 O12 Mo5 100.5(3) . . ?
Mo5 O17 Co2 146.5(4) . . ?
Mo4 O18 Co2 144.1(5) . . ?
Mo3 O5 Mo1 112.6(4) . . ?
Mo3 O6 Mo2 111.4(3) . . ?
Mo4 O3 Mo1 114.6(4) . . ?
Mo5 O10 Mo2 115.2(4) . . ?
Mo1 O4 Mo2 111.7(4) . . ?
Mo4 O11 Mo5 89.5(2) . . ?
Mo3 O11 Mo4 94.9(3) . . ?
Mo3 O11 Mo5 95.0(3) . . ?
Mo1 O11 Mo4 88.6(3) . . ?
Mo1 O11 Mo3 94.2(3) . . ?
Mo1 O11 Mo5 170.7(4) . . ?
Mo2 O11 Mo4 170.2(4) . . ?
Mo2 O11 Mo3 94.9(3) . . ?
Mo2 O11 Mo5 89.2(3) . . ?
Mo2 O11 Mo1 91.1(3) . . ?
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 N4 H4A 109.5 . . ?
Co2 N4 H4B 109.5 . . ?
Co2 N4 H4C 109.5 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 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 . . ?
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 . . ?
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 . . ?

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 Co1 O13 Mo3 -115.8(4) . . . . ?
Mo3 Co1 O13 Mo4 115.8(4) . . . . ?
Mo5 Co1 O13 Mo4 56.3(2) . . . . ?
Mo5 Co1 O13 Mo3 -59.6(2) . . . . ?
Co1 Mo4 O18 Co2 -14.1(9) . . . . ?
Co1 Mo4 O3 Mo1 80.7(4) . . . . ?
Co1 Mo3 O5 Mo1 -79.0(4) . . . . ?
Co1 Mo3 O6 Mo2 80.3(4) . . . . ?
Co1 Mo5 O17 Co2 17.1(10) . . . . ?
Co1 Mo5 O10 Mo2 -77.8(5) . . . . ?
O14 Mo4 O18 Co2 -15.6(7) . . . . ?
O14 Mo4 O3 Mo1 35.2(9) . . . . ?
O14 Mo5 O17 Co2 17.8(8) . . . . ?
O14 Mo5 O10 Mo2 -29.5(9) . . . . ?
O14 Co1 O13 Mo4 15.0(3) . . . . ?
O14 Co1 O13 Mo3 -100.8(3) . . . . ?
O13 Mo4 O18 Co2 27.4(13) . . . . ?
O13 Mo4 O3 Mo1 85.2(4) . . . . ?
O13 Mo3 O5 Mo1 -81.6(4) . . . . ?
O13 Mo3 O6 Mo2 35.7(9) . . . . ?
O12 Mo3 O5 Mo1 -32.0(9) . . . . ?
O12 Mo3 O6 Mo2 82.4(4) . . . . ?
O12 Mo5 O17 Co2 -21.7(14) . . . . ?
O12 Mo5 O10 Mo2 -83.9(4) . . . . ?
O12 Co1 O13 Mo4 97.1(3) . . . . ?
O12 Co1 O13 Mo3 -18.7(3) . . . . ?
O17 Mo5 O10 Mo2 73.7(5) . . . . ?
O18 Mo4 O3 Mo1 -73.1(4) . . . . ?
O18 Co2 O17 Mo5 22.7(8) . . . . ?
O5 Mo3 O6 Mo2 -71.6(4) . . . . ?
O6 Mo3 O5 Mo1 72.7(4) . . . . ?
O3 Mo4 O18 Co2 139.7(7) . . . . ?
O10 Mo5 O17 Co2 -135.3(8) . . . . ?
O7 Mo3 O5 Mo1 179.1(4) . . . . ?
O7 Mo3 O6 Mo2 -178.9(4) . . . . ?
O16 Mo5 O17 Co2 117.8(8) . . . . ?
O16 Mo5 O10 Mo2 -179.8(4) . . . . ?
O15 Mo4 O18 Co2 -115.0(7) . . . . ?
O15 Mo4 O3 Mo1 -179.2(4) . . . . ?
O11 Mo4 O18 Co2 63.4(7) . . . . ?
O11 Mo4 O3 Mo1 11.0(4) . . . . ?
O11 Mo3 O5 Mo1 -5.1(3) . . . . ?
O11 Mo3 O6 Mo2 6.3(3) . . . . ?
O11 Mo5 O17 Co2 -60.3(8) . . . . ?
O11 Mo5 O10 Mo2 -10.0(3) . . . . ?
N4 Co2 O17 Mo5 -65.1(8) . . . . ?
N1 Co1 O13 Mo4 -170.6(3) . . . . ?
N1 Co1 O13 Mo3 73.6(4) . . . . ?
N2 Co1 O13 Mo4 -80.5(4) . . . . ?
N2 Co1 O13 Mo3 163.6(3) . . . . ?
N7 Co2 O17 Mo5 112.6(9) . . . . ?
N5 Co2 O17 Mo5 -155.8(9) . . . . ?

_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 1.582
_oxdiff_exptl_absorpt_empirical_full_min 0.180
####################################################################### 
# 
# 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 2088484'
loop_
_audit_author_name
_audit_author_address
'Dino Kuzman'
;University of Zagreb
Croatia
;
_audit_update_record             
;
2021-09-14 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_9                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note  
RESPONSE: Because of the large size of the unit cell (6441.4 A3 volume 
with b axis above 20 A) a larger than usual fraction of the reflections 
at lower angles have been covered by the beam-stop. However, this does
not significantly influence the overall quality of the data as there 
are still well over 13 reflections per refined parameter.
;
# end Validation Reply Form


_audit_creation_date             2021-05-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo12 O40 Si, 4(C2 H12 Co N4 O4), 6(H2 O)'
_chemical_formula_sum            'C8 H60 Co4 Mo12 N16 O62 Si'
_chemical_formula_weight         2787.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mo12 Si O50 Co4 C20'
_chemical_oxdiff_usercomment     MoSi_HCl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   16.6637(3)
_cell_length_b                   16.6637(3)
_cell_length_c                   23.1974(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6441.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11728
_cell_measurement_temperature    298
_cell_measurement_theta_max      32.2760
_cell_measurement_theta_min      4.3840
_shelx_estimated_absorpt_T_max   0.629
_shelx_estimated_absorpt_T_min   0.549
_exptl_absorpt_coefficient_mu    3.403
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.875
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             5368
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            22807
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.844
_diffrn_reflns_theta_min         4.248
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.3426
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.9964
_diffrn_measured_fraction_theta_max 0.9162
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     55.00  89.50   0.75    5.00    --   22.34-179.00 120.00   46
  2  ω     12.00  87.00   0.75    5.00    --   22.34  37.00 150.00  100
  3  ω     35.00  74.00   0.75    5.00    --   22.34 179.00   0.00   52
  4  ω     -3.00  91.50   0.75    5.00    --   22.34   0.00 -90.00  126
  5  ω     -4.00  15.50   0.75    5.00    --   22.34 -37.00 -90.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0067112520
_diffrn_orient_matrix_UB_12      -0.0379923500
_diffrn_orient_matrix_UB_13      0.0129441500
_diffrn_orient_matrix_UB_21      0.0210703044
_diffrn_orient_matrix_UB_22      -0.0187941000
_diffrn_orient_matrix_UB_23      -0.0228575000
_diffrn_orient_matrix_UB_31      0.0363902021
_diffrn_orient_matrix_UB_32      0.0038922000
_diffrn_orient_matrix_UB_33      0.0156236000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4632
_reflns_number_total             5493
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.658
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.000052(13)
_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   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         5493
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.087
_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)+(0.0290P)²+20.4330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0746
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All H(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
 O5-H2W
 2.336 with sigma of 0.05
3.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2W)
3.b Idealised Me refined as rotating group:
 N3(H3A,H3B,H3C), N2(H2A,H2B,H2C), N1(H1A,H1B,H1C), N4(H4A,H4B,H4C)
;
_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 0.39691(2) 0.85800(2) 0.73178(2) 0.02611(7) Uani 1 1 d . . . . .
Mo1 Mo 0.40235(2) 0.63667(2) 0.73221(2) 0.02981(7) Uani 1 1 d . . . . .
Mo2 Mo 0.28805(2) 0.74503(2) 0.61907(2) 0.02829(7) Uani 1 1 d . . . . .
Co1 Co 0.15008(2) 0.45920(2) 0.60355(2) 0.02016(8) Uani 1 1 d . . . . .
Si1 Si 0.500000 0.750000 0.625000 0.0127(2) Uani 1 4 d S T P . .
O4 O 0.32947(11) 0.66659(11) 0.67310(8) 0.0216(4) Uani 1 1 d . . . . .
O1 O 0.50234(10) 0.67012(10) 0.66565(7) 0.0168(3) Uani 1 1 d . . . . .
O10 O 0.49538(12) 0.88017(12) 0.77209(8) 0.0231(4) Uani 1 1 d . . . . .
O9 O 0.41249(11) 0.95700(11) 0.68974(8) 0.0216(4) Uani 1 1 d . . . . .
O3 O 0.40689(12) 0.74730(11) 0.75216(8) 0.0223(4) Uani 1 1 d . . . . .
O7 O 0.32531(11) 0.82277(11) 0.67245(8) 0.0215(4) Uani 1 1 d . . . . .
O6 O 0.28825(11) 0.82418(12) 0.55894(8) 0.0232(4) Uani 1 1 d . . . . .
O11 O 0.16553(12) 0.47238(12) 0.52234(9) 0.0249(4) Uani 1 1 d . . . . .
O12 O 0.04749(12) 0.41686(13) 0.58410(8) 0.0259(4) Uani 1 1 d . . . . .
O8 O 0.33047(12) 0.89215(13) 0.78099(9) 0.0280(4) Uani 1 1 d . . . . .
O2 O 0.34071(13) 0.60004(14) 0.78338(10) 0.0335(5) Uani 1 1 d . . . . .
O5 O 0.18890(12) 0.74106(15) 0.63294(9) 0.0316(5) Uani 1 1 d D . . . .
O14 O -0.02860(13) 0.39517(15) 0.50715(10) 0.0349(5) Uani 1 1 d . . . . .
N3 N 0.19582(15) 0.35201(14) 0.59495(11) 0.0263(5) Uani 1 1 d . . . . .
H3A H 0.167046 0.324236 0.569521 0.064(14) Uiso 1 1 calc R . . . .
H3B H 0.195041 0.326954 0.628826 0.076 Uiso 1 1 calc R U . . .
H3C H 0.246219 0.355987 0.582579 0.076 Uiso 1 1 calc R U . . .
O13 O 0.10344(15) 0.44143(15) 0.44010(9) 0.0369(5) Uani 1 1 d . . . . .
N2 N 0.10130(17) 0.56667(16) 0.60625(12) 0.0328(6) Uani 1 1 d . . . . .
H2A H 0.069889 0.573466 0.575611 0.039 Uiso 1 1 calc R U . . .
H2B H 0.139787 0.603705 0.606144 0.039 Uiso 1 1 calc R U . . .
H2C H 0.072169 0.571453 0.638225 0.039 Uiso 1 1 calc R U . . .
N1 N 0.12942(15) 0.44045(15) 0.68504(10) 0.0272(5) Uani 1 1 d . . . . .
H1A H 0.134695 0.388385 0.692716 0.033 Uiso 1 1 calc R U . . .
H1B H 0.079768 0.456122 0.693573 0.033 Uiso 1 1 calc R U . . .
H1C H 0.164362 0.468263 0.706082 0.033 Uiso 1 1 calc R U . . .
N4 N 0.25613(15) 0.50102(15) 0.62145(11) 0.0278(5) Uani 1 1 d . . . . .
H4A H 0.283248 0.508945 0.588894 0.033 Uiso 1 1 calc R U . . .
H4B H 0.282378 0.465946 0.643398 0.033 Uiso 1 1 calc R U . . .
H4C H 0.251308 0.547324 0.640263 0.033 Uiso 1 1 calc R U . . .
O1W O 0.1207(2) 0.26144(19) 0.49558(13) 0.0575(8) Uani 1 1 d G . . . .
H1WA H 0.076057 0.239950 0.486989 0.086 Uiso 1 1 d G U . . .
H1WB H 0.139328 0.285719 0.466234 0.086 Uiso 1 1 d G U . . .
C2 C 0.03468(16) 0.41534(17) 0.52978(12) 0.0235(5) Uani 1 1 d . . . . .
C1 C 0.10632(18) 0.44495(16) 0.49287(12) 0.0240(5) Uani 1 1 d . . . . .
O2W O 0.000000 0.750000 0.6119(4) 0.118(3) Uani 1 2 d GS T P . .
H2W H 0.045133 0.750247 0.628995 0.178 Uiso 1 1 d DG 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
Mo3 O1 2.3219(17) 6_564 ?
Mo3 O10 1.9245(19) . ?
Mo3 O9 1.9338(19) . ?
Mo3 O3 1.9116(19) . ?
Mo3 O7 1.9137(19) . ?
Mo3 O8 1.689(2) . ?
Mo1 O4 1.8984(19) . ?
Mo1 O1 2.3389(17) . ?
Mo1 O10 1.9592(19) 6_564 ?
Mo1 O3 1.9021(19) . ?
Mo1 O6 1.937(2) 12_767 ?
Mo1 O2 1.684(2) . ?
Mo2 O4 1.9380(19) . ?
Mo2 O1 2.3440(17) 15_566 ?
Mo2 O9 1.9391(19) 12_767 ?
Mo2 O7 1.8966(19) . ?
Mo2 O6 1.920(2) . ?
Mo2 O5 1.685(2) . ?
Co1 O11 1.914(2) . ?
Co1 O12 1.904(2) . ?
Co1 N3 1.952(2) . ?
Co1 N2 1.968(3) . ?
Co1 N1 1.947(2) . ?
Co1 N4 1.944(2) . ?
Si1 O1 1.6317(17) 12_767 ?
Si1 O1 1.6317(17) . ?
Si1 O1 1.6317(17) 6_564 ?
Si1 O1 1.6317(17) 15_566 ?
O11 C1 1.284(3) . ?
O12 C2 1.278(3) . ?
O14 C2 1.225(3) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
O13 C1 1.226(3) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
O1W H1WA 0.8495 . ?
O1W H1WB 0.8505 . ?
C2 C1 1.550(4) . ?
O2W H2W 0.8503 . ?
O2W H2W 0.85(7) 6_464 ?

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
O10 Mo3 O1 75.12(7) . 6_564 ?
O10 Mo3 O9 88.10(8) . . ?
O9 Mo3 O1 75.05(7) . 6_564 ?
O3 Mo3 O1 84.59(7) . 6_564 ?
O3 Mo3 O10 89.48(8) . . ?
O3 Mo3 O9 159.43(8) . . ?
O3 Mo3 O7 86.33(8) . . ?
O7 Mo3 O1 85.05(7) . 6_564 ?
O7 Mo3 O10 160.04(8) . . ?
O7 Mo3 O9 89.01(8) . . ?
O8 Mo3 O1 171.30(8) . 6_564 ?
O8 Mo3 O10 99.54(9) . . ?
O8 Mo3 O9 98.13(9) . . ?
O8 Mo3 O3 102.41(9) . . ?
O8 Mo3 O7 100.41(9) . . ?
O4 Mo1 O1 85.20(7) . . ?
O4 Mo1 O10 159.25(8) . 6_564 ?
O4 Mo1 O3 86.95(8) . . ?
O4 Mo1 O6 89.74(8) . 12_767 ?
O10 Mo1 O1 74.11(7) 6_564 . ?
O3 Mo1 O1 84.34(7) . . ?
O3 Mo1 O10 89.39(8) . 6_564 ?
O3 Mo1 O6 158.78(8) . 12_767 ?
O6 Mo1 O1 74.50(7) 12_767 . ?
O6 Mo1 O10 86.32(8) 12_767 6_564 ?
O2 Mo1 O4 102.36(10) . . ?
O2 Mo1 O1 170.42(9) . . ?
O2 Mo1 O10 98.38(10) . 6_564 ?
O2 Mo1 O3 101.77(10) . . ?
O2 Mo1 O6 99.41(10) . 12_767 ?
O4 Mo2 O1 84.28(7) . 15_566 ?
O4 Mo2 O9 87.79(8) . 12_767 ?
O9 Mo2 O1 74.42(7) 12_767 15_566 ?
O7 Mo2 O4 85.52(8) . . ?
O7 Mo2 O1 84.50(7) . 15_566 ?
O7 Mo2 O9 158.43(8) . 12_767 ?
O7 Mo2 O6 90.26(8) . . ?
O6 Mo2 O4 158.86(8) . . ?
O6 Mo2 O1 74.68(7) . 15_566 ?
O6 Mo2 O9 88.62(8) . 12_767 ?
O5 Mo2 O4 101.50(10) . . ?
O5 Mo2 O1 170.84(9) . 15_566 ?
O5 Mo2 O9 98.53(10) . 12_767 ?
O5 Mo2 O7 102.90(10) . . ?
O5 Mo2 O6 99.64(10) . . ?
O11 Co1 N3 87.24(10) . . ?
O11 Co1 N2 89.00(10) . . ?
O11 Co1 N1 176.35(10) . . ?
O11 Co1 N4 92.68(10) . . ?
O12 Co1 O11 85.98(8) . . ?
O12 Co1 N3 89.27(10) . . ?
O12 Co1 N2 88.50(11) . . ?
O12 Co1 N1 90.68(10) . . ?
O12 Co1 N4 178.36(10) . . ?
N3 Co1 N2 175.75(11) . . ?
N1 Co1 N3 91.23(11) . . ?
N1 Co1 N2 92.41(11) . . ?
N4 Co1 N3 89.71(11) . . ?
N4 Co1 N2 92.43(12) . . ?
N4 Co1 N1 90.62(11) . . ?
O1 Si1 O1 109.51(6) 6_564 12_767 ?
O1 Si1 O1 109.51(6) 12_767 . ?
O1 Si1 O1 109.39(12) 6_564 . ?
O1 Si1 O1 109.51(6) 15_566 . ?
O1 Si1 O1 109.51(6) 15_566 6_564 ?
O1 Si1 O1 109.39(12) 15_566 12_767 ?
Mo1 O4 Mo2 150.70(11) . . ?
Mo3 O1 Mo1 91.77(6) 6_564 . ?
Mo3 O1 Mo2 91.38(6) 6_564 12_767 ?
Mo1 O1 Mo2 90.94(6) . 12_767 ?
Si1 O1 Mo3 124.32(9) . 6_564 ?
Si1 O1 Mo1 123.98(9) . . ?
Si1 O1 Mo2 124.59(9) . 12_767 ?
Mo3 O10 Mo1 118.99(9) . 6_564 ?
Mo3 O9 Mo2 119.10(9) . 15_566 ?
Mo1 O3 Mo3 150.64(11) . . ?
Mo2 O7 Mo3 152.03(11) . . ?
Mo2 O6 Mo1 119.87(9) . 15_566 ?
C1 O11 Co1 112.32(18) . . ?
C2 O12 Co1 113.02(18) . . ?
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 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 . . ?
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 . . ?
H1WA O1W H1WB 109.4 . . ?
O12 C2 C1 114.2(2) . . ?
O14 C2 O12 124.9(3) . . ?
O14 C2 C1 120.9(3) . . ?
O11 C1 C2 114.3(2) . . ?
O13 C1 O11 125.3(3) . . ?
O13 C1 C2 120.4(3) . . ?
H2W O2W H2W 124.4 . 6_464 ?

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 O11 C1 O13 -175.2(2) . . . . ?
Co1 O11 C1 C2 5.1(3) . . . . ?
Co1 O12 C2 O14 -175.5(2) . . . . ?
Co1 O12 C2 C1 2.2(3) . . . . ?
O4 Mo2 O7 Mo3 28.4(2) . . . . ?
O1 Mo1 O4 Mo2 -57.7(2) . . . . ?
O1 Mo2 O7 Mo3 -56.2(2) 15_566 . . . ?
O1 Si1 O1 Mo3 179.76(12) 15_566 . . 6_564 ?
O1 Si1 O1 Mo3 -60.21(8) 6_564 . . 6_564 ?
O1 Si1 O1 Mo3 59.81(4) 12_767 . . 6_564 ?
O1 Si1 O1 Mo1 -179.86(12) 12_767 . . . ?
O1 Si1 O1 Mo1 -59.90(4) 15_566 . . . ?
O1 Si1 O1 Mo1 60.12(8) 6_564 . . . ?
O1 Si1 O1 Mo2 179.38(14) 6_564 . . 12_767 ?
O1 Si1 O1 Mo2 59.36(14) 15_566 . . 12_767 ?
O1 Si1 O1 Mo2 -60.59(14) 12_767 . . 12_767 ?
O10 Mo1 O4 Mo2 -53.3(4) 6_564 . . . ?
O9 Mo2 O7 Mo3 -43.9(4) 12_767 . . . ?
O3 Mo1 O4 Mo2 26.9(2) . . . . ?
O6 Mo1 O4 Mo2 -132.1(2) 12_767 . . . ?
O6 Mo2 O7 Mo3 -130.8(2) . . . . ?
O12 C2 C1 O11 -5.1(4) . . . . ?
O12 C2 C1 O13 175.2(3) . . . . ?
O2 Mo1 O4 Mo2 128.3(2) . . . . ?
O5 Mo2 O7 Mo3 129.2(2) . . . . ?
O14 C2 C1 O11 172.7(3) . . . . ?
O14 C2 C1 O13 -7.0(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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.148
_oxdiff_exptl_absorpt_empirical_full_min 0.929
####################################################################### 
# 
# 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 2088481'
loop_
_audit_author_name
_audit_author_address
'Dino Kuzman'
;University of Zagreb
Croatia
;
_audit_update_record             
;
2021-09-14 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_4                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: Because of the large size of the unit cell (1429.28(6) A3 volume) 
a larger than usual fraction of the reflections at lower angles have been 
covered by the beam-stop. However, this does not significantly influence
the overall quality of the data as there are still well over 13 reflections 
per refined parameter.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H16 Co Mo N4 Na O13'
_chemical_formula_weight         506.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   8.0975(2)
_cell_length_b                   11.9126(3)
_cell_length_c                   15.0744(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.603(2)
_cell_angle_gamma                90
_cell_volume                     1429.28(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(2)
_cell_measurement_reflns_used    6704
_cell_measurement_theta_min      4.0751
_cell_measurement_theta_max      36.5134

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.352
_exptl_crystal_F_000             1008
_exptl_absorpt_correction_T_min  0.51632
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_exptl_absorpt_coefficient_mu    2.150
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Kappa CCD'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.3426
_diffrn_reflns_number            9164
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.088
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3110
_reflns_number_gt                2543
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3110
_refine_ls_number_parameters     237
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0691
_refine_ls_wR_factor_gt          0.0680
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Na1 Na 0.45870(16) 0.91627(12) 0.39797(10) 0.0319(3) Uani 1 1 d . . . . .
O4 O 0.1884(3) 0.93933(19) 0.43300(14) 0.0243(5) Uani 1 1 d . . . . .
O12 O 0.7476(3) 0.9064(2) 0.38996(19) 0.0312(6) Uani 1 1 d D . . . .
O13 O 0.5743(4) 0.8048(2) 0.23915(19) 0.0405(7) Uani 1 1 d D . . . .
Mo1 Mo 0.40408(3) 0.57826(2) 0.42199(2) 0.01583(8) Uani 1 1 d . . . . .
Co1 Co 0.04654(4) 0.77629(3) 0.62922(3) 0.01380(10) Uani 1 1 d . . . . .
O10 O 0.1142(3) 1.1491(2) 0.13731(16) 0.0331(6) Uani 1 1 d . . . . .
O6 O 0.5679(3) 0.42531(17) 0.45695(14) 0.0207(5) Uani 1 1 d . . . . .
O2 O 0.2851(2) 0.79485(18) 0.63746(13) 0.0185(4) Uani 1 1 d . . . . .
O9 O 0.3354(3) 1.14471(19) 0.06825(14) 0.0217(5) Uani 1 1 d . . . . .
O1 O 0.0279(2) 0.85661(18) 0.51854(13) 0.0181(4) Uani 1 1 d . . . . .
N4 N 0.0411(3) 0.9165(2) 0.69449(17) 0.0206(5) Uani 1 1 d . . . . .
H4A H 0.1455 0.9378 0.7175 0.031 Uiso 1 1 calc R U . . .
H4B H -0.0162 0.9068 0.7390 0.031 Uiso 1 1 calc R U . . .
H4C H -0.0087 0.9692 0.6569 0.031 Uiso 1 1 calc R U . . .
O3 O 0.5352(2) 1.1209(2) 0.43753(15) 0.0248(5) Uani 1 1 d . . . . .
O8 O 0.5179(2) 1.03971(19) 0.20257(13) 0.0203(5) Uani 1 1 d . . . . .
N1 N 0.0549(3) 0.6358(2) 0.56189(17) 0.0209(5) Uani 1 1 d . . . . .
H1A H 0.0202 0.6485 0.5032 0.031 Uiso 1 1 calc R U . . .
H1B H -0.0117 0.5851 0.5807 0.031 Uiso 1 1 calc R U . . .
H1C H 0.1599 0.6101 0.5712 0.031 Uiso 1 1 calc R U . . .
C1 C 0.3226(3) 0.8522(2) 0.57129(19) 0.0175(6) Uani 1 1 d . . . . .
O11 O 0.2970(3) 1.0088(2) 0.26731(15) 0.0290(5) Uani 1 1 d . . . . .
N2 N -0.1963(3) 0.7667(2) 0.60861(18) 0.0247(6) Uani 1 1 d . . . . .
H2A H -0.2398 0.8355 0.6041 0.037 Uiso 1 1 calc R U . . .
H2B H -0.2280 0.7310 0.6546 0.037 Uiso 1 1 calc R U . . .
H2C H -0.2327 0.7292 0.5577 0.037 Uiso 1 1 calc R U . . .
O7 O 0.2306(2) 0.4957(2) 0.38463(15) 0.0261(5) Uani 1 1 d . . . . .
C4 C 0.3632(4) 1.0505(3) 0.2087(2) 0.0190(6) Uani 1 1 d . . . . .
C2 C 0.1695(3) 0.8867(3) 0.4998(2) 0.0167(6) Uani 1 1 d . . . . .
O5 O 0.3349(3) 0.71260(19) 0.39187(15) 0.0298(5) Uani 1 1 d . . . . .
N3 N 0.0746(3) 0.6970(2) 0.74358(17) 0.0251(6) Uani 1 1 d . . . . .
H3A H 0.1012 0.6257 0.7354 0.038 Uiso 1 1 calc R U . . .
H3B H -0.0208 0.6998 0.7648 0.038 Uiso 1 1 calc R U . . .
H3C H 0.1564 0.7292 0.7829 0.038 Uiso 1 1 calc R U . . .
C3 C 0.2587(4) 1.1214(3) 0.1326(2) 0.0200(6) Uani 1 1 d . . . . .
H3W H 0.559(5) 0.868(2) 0.217(3) 0.037(11) Uiso 1 1 d D . . . .
H4W H 0.497(4) 0.762(3) 0.220(3) 0.053(14) Uiso 1 1 d D . . . .
H2W H 0.718(6) 0.864(3) 0.347(2) 0.068(17) Uiso 1 1 d D . . . .
H1W H 0.826(6) 0.894(5) 0.437(3) 0.10(2) Uiso 1 1 d 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
Na1 O4 2.360(2) . ?
Na1 O12 2.368(3) . ?
Na1 O11 2.421(3) . ?
Na1 O3 2.511(3) 3_676 ?
Na1 O3 2.559(3) . ?
Na1 O5 2.620(3) . ?
O4 C2 1.219(4) . ?
Mo1 O7 1.722(2) . ?
Mo1 O5 1.728(2) . ?
Mo1 O6 1.798(2) 3_666 ?
Mo1 O8 2.138(2) 2_645 ?
Mo1 O9 2.232(2) 2_645 ?
Mo1 O6 2.258(2) . ?
Co1 O1 1.905(2) . ?
Co1 O2 1.925(2) . ?
Co1 N2 1.937(2) . ?
Co1 N3 1.942(3) . ?
Co1 N4 1.944(2) . ?
Co1 N1 1.965(3) . ?
O10 C3 1.231(4) . ?
O6 Mo1 1.798(2) 3_666 ?
O2 C1 1.291(3) . ?
O9 C3 1.275(4) . ?
O9 Mo1 2.232(2) 2_655 ?
O1 C2 1.282(3) . ?
O3 C1 1.225(3) 3_676 ?
O3 Na1 2.511(3) 3_676 ?
O8 C4 1.280(3) . ?
O8 Mo1 2.138(2) 2_655 ?
C1 O3 1.225(3) 3_676 ?
C1 C2 1.542(4) . ?
O11 C4 1.220(4) . ?
C4 C3 1.546(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Na1 O12 169.40(11) . . ?
O4 Na1 O11 75.17(8) . . ?
O12 Na1 O11 111.89(10) . . ?
O4 Na1 O3 69.51(8) . 3_676 ?
O12 Na1 O3 101.62(9) . 3_676 ?
O11 Na1 O3 142.50(9) . 3_676 ?
O4 Na1 O3 91.81(9) . . ?
O12 Na1 O3 81.97(9) . . ?
O11 Na1 O3 80.05(9) . . ?
O3 Na1 O3 88.74(9) 3_676 . ?
O4 Na1 O5 75.58(8) . . ?
O12 Na1 O5 109.11(9) . . ?
O11 Na1 O5 104.30(9) . . ?
O3 Na1 O5 78.99(8) 3_676 . ?
O3 Na1 O5 164.81(9) . . ?
C2 O4 Na1 112.79(18) . . ?
O7 Mo1 O5 103.72(11) . . ?
O7 Mo1 O6 105.16(10) . 3_666 ?
O5 Mo1 O6 105.24(10) . 3_666 ?
O7 Mo1 O8 86.86(9) . 2_645 ?
O5 Mo1 O8 95.86(10) . 2_645 ?
O6 Mo1 O8 152.12(9) 3_666 2_645 ?
O7 Mo1 O9 158.12(9) . 2_645 ?
O5 Mo1 O9 86.89(10) . 2_645 ?
O6 Mo1 O9 90.02(8) 3_666 2_645 ?
O8 Mo1 O9 72.89(8) 2_645 2_645 ?
O7 Mo1 O6 91.41(9) . . ?
O5 Mo1 O6 163.02(10) . . ?
O6 Mo1 O6 77.59(9) 3_666 . ?
O8 Mo1 O6 77.05(8) 2_645 . ?
O9 Mo1 O6 76.31(8) 2_645 . ?
O7 Mo1 Mo1 99.53(8) . 3_666 ?
O5 Mo1 Mo1 146.02(8) . 3_666 ?
O6 Mo1 Mo1 44.01(6) 3_666 3_666 ?
O8 Mo1 Mo1 109.95(6) 2_645 3_666 ?
O9 Mo1 Mo1 80.32(6) 2_645 3_666 ?
O6 Mo1 Mo1 33.58(5) . 3_666 ?
O1 Co1 O2 85.16(8) . . ?
O1 Co1 N2 88.55(10) . . ?
O2 Co1 N2 173.71(10) . . ?
O1 Co1 N3 177.66(11) . . ?
O2 Co1 N3 92.66(10) . . ?
N2 Co1 N3 93.63(12) . . ?
O1 Co1 N4 90.35(10) . . ?
O2 Co1 N4 89.12(10) . . ?
N2 Co1 N4 90.85(11) . . ?
N3 Co1 N4 88.77(11) . . ?
O1 Co1 N1 88.86(10) . . ?
O2 Co1 N1 90.10(10) . . ?
N2 Co1 N1 89.84(11) . . ?
N3 Co1 N1 92.00(12) . . ?
N4 Co1 N1 178.94(11) . . ?
Mo1 O6 Mo1 102.41(9) 3_666 . ?
C1 O2 Co1 112.78(17) . . ?
C3 O9 Mo1 117.36(19) . 2_655 ?
C2 O1 Co1 113.82(18) . . ?
C1 O3 Na1 107.77(18) 3_676 3_676 ?
C1 O3 Na1 114.5(2) 3_676 . ?
Na1 O3 Na1 91.26(9) 3_676 . ?
C4 O8 Mo1 119.56(18) . 2_655 ?
O3 C1 O2 125.6(3) 3_676 . ?
O3 C1 C2 120.4(3) 3_676 . ?
O2 C1 C2 114.1(2) . . ?
O3 C1 Na1 50.21(15) 3_676 . ?
O2 C1 Na1 161.6(2) . . ?
C2 C1 Na1 73.20(15) . . ?
C4 O11 Na1 122.0(2) . . ?
O11 C4 O8 125.3(3) . . ?
O11 C4 C3 120.4(3) . . ?
O8 C4 C3 114.3(2) . . ?
O4 C2 O1 125.4(3) . . ?
O4 C2 C1 120.5(3) . . ?
O1 C2 C1 114.1(2) . . ?
O4 C2 Na1 45.56(14) . . ?
O1 C2 Na1 160.9(2) . . ?
C1 C2 Na1 77.83(15) . . ?
Mo1 O5 Na1 138.13(12) . . ?
O10 C3 O9 126.0(3) . . ?
O10 C3 C4 120.0(3) . . ?
O9 C3 C4 114.0(2) . . ?

_refine_diff_density_max         0.387
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.126

####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 2088485'
loop_
_audit_author_name
_audit_author_address
'Dino Kuzman'
;University of Zagreb
Croatia
;
_audit_update_record             
;
2021-09-14 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT420_10                  
;
PROBLEM: D-H Bond Without Acceptor  O4W      --H4WB     .     Please Check 
RESPONSE: There are 5 water molecules in the asymmetric unit obviously
interconnected by a network of hydrogen bonds. The hydrogen atoms were
placed so that they face the nearest acceptor forming a long ( > 3.4 A )
hydrogen bond
;
# end Validation Reply Form

_audit_creation_date             2021-05-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo8 O26, 4(C2 H12 Co N4 O4), 10(H2 O)'
_chemical_formula_sum            'C8 H68 Co4 Mo8 N16 O52'
_chemical_formula_weight         2224.02
_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                   8.51020(10)
_cell_length_b                   13.7353(2)
_cell_length_c                   13.95510(10)
_cell_angle_alpha                95.0810(10)
_cell_angle_beta                 107.1720(10)
_cell_angle_gamma                102.5790(10)
_cell_volume                     1500.51(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    26599
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      76.8590
_cell_measurement_theta_min      3.3310
_shelx_estimated_absorpt_T_max   0.463
_shelx_estimated_absorpt_T_min   0.113
_exptl_absorpt_coefficient_mu    22.775
_exptl_absorpt_correction_T_max  0.551
_exptl_absorpt_correction_T_min  0.098
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark pink'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0338
0 -1 0 0.0338
0 -2 -5 0.0217
0 2 5 0.0217
5 0 -3 0.0748
-5 0 3 0.0748

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38779
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.457
_diffrn_reflns_theta_min         3.342
_diffrn_ambient_temperature      170.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     59.00  84.00   0.50    0.05    --   48.02  77.00 -30.00   50
  2  ω     25.00  70.00   0.50    0.05    --   48.02  77.00-150.00   90
  3  ω     82.00 119.00   0.50    0.05    --   48.02  77.00-150.00   74
  4  ω     26.00  56.00   0.50    0.05    --   48.02  77.00 -30.00   60
  5  ω     29.00  55.00   0.50    0.05    --   48.02  68.00 -70.00   52
  6  ω     76.00 102.00   0.50    0.05    --   48.02  68.00 -70.00   52
  7  ω     25.00  62.00   0.50    0.05    --   48.02  77.00  30.00   74
  8  ω     38.00  63.00   0.50    0.05    --   48.02  38.00  60.00   50
  9  ω     36.00  62.00   0.50    0.05    --   48.02  38.00 120.00   52
 10  ω     25.00  75.00   0.50    0.05    --   48.02  77.00  90.00  100
 11  ω     25.00 109.00   0.50    0.05    --   48.02  77.00 150.00  168
 12  ω     82.00 121.00   0.50    0.05    --   48.02  38.00 120.00   78
 13  ω     36.00  65.00   0.50    0.20    --  107.54 -99.00 -30.00   58
 14  ω     34.00  95.00   0.50    0.05    --   48.02-125.00-180.00  122
 15  ω     39.00 111.00   0.50    0.20    --  107.54-125.00 -30.00  144
 16  ω     38.00 111.00   0.50    0.20    --  107.54-125.00  60.00  146
 17  ω     42.00 110.00   0.50    0.20    --  107.54-125.00  90.00  136
 18  ω     39.00 111.00   0.50    0.20    --  107.54-125.00 150.00  144
 19  ω     74.00 111.00   0.50    0.20    --  107.54-125.00 -60.00   74
 20  ω     36.00  61.00   0.50    0.20    --  107.54 -99.00-120.00   50
 21  ω     67.00 111.00   0.50    0.20    --  107.54-125.00-180.00   88
 22  ω     53.00 102.00   0.50    0.20    --  107.54 -99.00-150.00   98
 23  ω     69.00 101.00   0.50    0.20    --  107.54 -99.00 -30.00   64
 24  ω     38.00  79.00   0.50    0.20    --  107.54 -99.00   0.00   82
 25  ω     35.00  81.00   0.50    0.20    --  107.54 -99.00  90.00   92
 26  ω     76.00 104.00   0.50    0.20    --  107.54 -99.00 150.00   56
 27  ω     35.00  61.00   0.50    0.20    --  107.54 -99.00 150.00   52
 28  ω     35.00  66.00   0.50    0.20    --  107.54 -57.00 120.00   62
 29  ω     37.00  76.00   0.50    0.20    --  107.54 -68.00 156.00   78
 30  ω    -22.00  33.00   0.50    0.05    --   48.02 -68.00 156.00  110
 31  ω    122.00 161.00   0.50    0.20    --  107.54  68.00 -70.00   78
 32  ω    -97.00 -36.00   0.50    0.05    --  -48.02 -19.00   0.00  122
 33  ω    -62.00 -25.00   0.50    0.05    --  -48.02 -77.00-120.00   74
 34  ω    -83.00 -35.00   0.50    0.20    --  -91.75  68.00 -70.00   96
 35  ω    -65.00  24.00   0.50    0.05    --  -48.02  68.00 -70.00  178
 36  ω    -58.00 -30.00   0.50    0.05    --  -48.02 -66.00 -82.63   56
 37  ω   -120.00 -85.00   0.50    0.05    --  -48.02 -66.00 -82.63   70
 38  ω    -68.00 -33.00   0.50    0.05    --  -48.02 -57.00 -30.00   70
 39  ω    -74.00 -36.00   0.50    0.05    --  -48.02 -43.00-132.23   76
 40  ω    -74.00 -35.00   0.50    0.05    --  -48.02 -38.00 -30.00   78
 41  ω   -106.00 -80.00   0.50    0.05    --  -48.02 -68.00 156.00   52
 42  ω    -55.00 -29.00   0.50    0.05    --  -48.02 -68.00 156.00   52
 43  ω    -79.00 -35.00   0.50    0.05    --  -48.02 -43.00 134.14   88
 44  ω   -118.00 -92.00   0.50    0.05    --  -48.02 -38.00 -30.00   52
 45  ω   -141.00 -78.00   0.50    0.20    --  -91.75 -57.00 -90.00  126
 46  ω   -163.00-116.00   0.50    0.20    --  -91.75 -77.00-120.00   94
 47  ω    -94.00 -69.00   0.50    0.20    --  -91.75 -77.00-120.00   50
 48  ω    -94.00 -69.00   0.50    0.20    --  -91.75 -77.00 -30.00   50
 49  ω   -163.00-100.00   0.50    0.20    --  -91.75 -77.00 -30.00  126
 50  ω    -94.00 -69.00   0.50    0.20    --  -91.75 -77.00  90.00   50
 51  ω   -159.00 -69.00   0.50    0.20    --  -91.75 -77.00  60.00  180
 52  ω   -150.00-124.00   0.50    0.20    --  -91.75 -77.00  90.00   52
 53  ω   -144.00-119.00   0.50    0.20    --  -91.75 -77.00  30.00   50
 54  ω    -95.00 -70.00   0.50    0.20    --  -91.75 -77.00  30.00   50
 55  ω   -101.00 -70.00   0.50    0.20    --  -91.75 -77.00 -60.00   62
 56  ω   -158.00-127.00   0.50    0.20    --  -91.75 -77.00 -60.00   62
 57  ω    -96.00 -70.00   0.50    0.20    --  -91.75 -77.00-150.00   52
 58  ω   -127.00 -69.00   0.50    0.20    --  -91.75 -77.00-180.00  116
 59  ω   -159.00-132.00   0.50    0.20    --  -91.75 -77.00-180.00   54
 60  ω   -157.00-131.00   0.50    0.20    --  -91.75 -77.00-150.00   52
 61  ω   -162.00 -70.00   0.50    0.20    --  -91.75 -74.00 -12.45  184
 62  ω   -118.00 -71.00   0.50    0.20    --  -91.75 -74.00  35.23   94
 63  ω   -157.00-121.00   0.50    0.20    --  -91.75 -74.00  35.23   72
 64  ω   -144.00-116.00   0.50    0.20    --  -91.75 -73.00 133.60   56
 65  ω   -109.00 -71.00   0.50    0.20    --  -91.75 -73.00 133.60   76
 66  ω   -103.00 -71.00   0.50    0.20    --  -91.75 -72.00 145.69   64
 67  ω   -163.00 -72.00   0.50    0.20    --  -91.75 -73.00   9.21  182
 68  ω    -99.00 -71.00   0.50    0.20    --  -91.75 -72.00  -4.22   56
 69  ω   -163.00 -71.00   0.50    0.20    --  -91.75 -72.00 122.34  184
 70  ω   -154.00 -71.00   0.50    0.20    --  -91.75 -73.00 -89.35  166
 71  ω    -97.00 -72.00   0.50    0.20    --  -91.75 -70.00-113.17   50
 72  ω   -161.00-106.00   0.50    0.20    --  -91.75 -70.00-113.17  110
 73  ω   -163.00 -71.00   0.50    0.20    --  -91.75 -73.00-171.15  184
 74  ω   -134.00 -71.00   0.50    0.20    --  -91.75 -72.00-163.80  126
 75  ω   -103.00 -74.00   0.50    0.20    --  -91.75 -68.00  41.33   58
 76  ω   -162.00 -72.00   0.50    0.20    --  -91.75 -69.00 103.23  180
 77  ω   -148.00-121.00   0.50    0.20    --  -91.75 -68.00 156.00   54
 78  ω   -117.00 -74.00   0.50    0.20    --  -91.75 -68.00 156.00   86
 79  ω   -159.00 -72.00   0.50    0.20    --  -91.75 -69.00  63.51  174
 80  ω    -98.00 -73.00   0.50    0.20    --  -91.75 -66.00  85.08   50
 81  ω   -153.00-115.00   0.50    0.20    --  -91.75 -66.00 -56.44   76
 82  ω   -110.00 -73.00   0.50    0.20    --  -91.75 -66.00 -56.44   74
 83  ω   -101.00 -76.00   0.50    0.20    --  -91.75 -64.00 -40.25   50
 84  ω    -99.00 -74.00   0.50    0.20    --  -91.75 -68.00-149.01   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5676
_reflns_number_total             5998
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.892
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       0.00093(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5998
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²+6.3231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0868
_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
 H5WA-O21
 1.52 with sigma of 0.2
 O5W-H3WA
 1.931 with sigma of 0.02
 O17-H4WB
 2.582 with sigma of 0.02
3.a Free rotating group:
 O1W(H1WA,H1WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
3.b Idealised Me refined as rotating group:
 N4(H4A,H4B,H4C), N8(H8A,H8B,H8C), N5(H5A,H5B,H5C), N6(H6A,H6B,H6C), N2(H2A,
 H2B,H2C), N7(H7A,H7B,H7C), N3(H3A,H3B,H3C), N1(H1A,H1B,H1C)
;
_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
Mo3 Mo 0.69353(4) 0.97186(2) 0.49805(2) 0.01246(9) Uani 1 1 d . . . . .
Mo4 Mo 0.60654(4) 0.96797(2) 0.70593(2) 0.01416(10) Uani 1 1 d . . . . .
Mo1 Mo 0.25276(4) 0.79737(3) 0.58427(3) 0.01760(10) Uani 1 1 d . . . . .
Mo2 Mo 0.34515(4) 0.80507(2) 0.37415(2) 0.01625(10) Uani 1 1 d . . . . .
Co2 Co 1.21268(8) 1.05618(5) -0.11408(5) 0.01466(15) Uani 1 1 d . . . . .
Co1 Co 0.28352(9) 0.42379(5) 0.31520(5) 0.01789(16) Uani 1 1 d . . . . .
O11 O 0.7475(4) 1.0485(2) 0.6353(2) 0.0153(6) Uani 1 1 d . . . . .
O19 O 1.3382(4) 0.9551(2) -0.0948(2) 0.0189(6) Uani 1 1 d . . . . .
O6 O 0.5332(4) 0.9135(2) 0.3618(2) 0.0152(6) Uani 1 1 d . . . . .
O8 O 0.3873(4) 0.8982(2) 0.7022(2) 0.0189(6) Uani 1 1 d . . . . .
O13 O 0.8300(4) 1.0629(2) 0.4584(2) 0.0185(6) Uani 1 1 d . . . . .
O18 O 1.0348(4) 0.9579(2) -0.0921(2) 0.0192(6) Uani 1 1 d . . . . .
O3 O 0.1759(4) 0.7692(2) 0.4386(2) 0.0206(6) Uani 1 1 d . . . . .
O14 O 0.5172(4) 0.4879(2) 0.3874(2) 0.0235(7) Uani 1 1 d . . . . .
O21 O 1.3060(4) 0.7964(2) -0.0636(3) 0.0277(7) Uani 1 1 d D . . . .
O7 O 0.4708(3) 0.9090(2) 0.5343(2) 0.0136(5) Uani 1 1 d . . . . .
O10 O 0.6777(4) 1.0447(2) 0.8216(2) 0.0211(6) Uani 1 1 d . . . . .
O20 O 0.9730(4) 0.7959(2) -0.0732(2) 0.0253(7) Uani 1 1 d . . . . .
O15 O 0.3001(4) 0.5228(2) 0.2285(2) 0.0261(7) Uani 1 1 d . . . . .
O1 O 0.3684(4) 0.7103(2) 0.6069(3) 0.0257(7) Uani 1 1 d . . . . .
O9 O 0.7138(4) 0.8760(2) 0.7228(2) 0.0203(6) Uani 1 1 d . . . . .
O1W O 0.8572(5) 0.7931(3) 0.3173(3) 0.0318(8) Uani 1 1 d G . . . .
H1WA H 0.950347 0.796496 0.366401 0.048 Uiso 1 1 d G U . . .
H1WB H 0.784916 0.740079 0.322577 0.048 Uiso 1 1 d G U . . .
O2 O 0.0758(4) 0.7509(3) 0.6167(3) 0.0317(8) Uani 1 1 d . . . . .
O12 O 0.7953(4) 0.8810(2) 0.5269(2) 0.0201(6) Uani 1 1 d . . . . .
O5 O 0.2275(4) 0.7613(3) 0.2503(2) 0.0275(7) Uani 1 1 d . . . . .
N4 N 0.3534(5) 0.3346(3) 0.2277(3) 0.0245(8) Uani 1 1 d . . . . .
H4A H 0.355825 0.361402 0.170612 0.029 Uiso 1 1 calc R U . . .
H4B H 0.278064 0.272693 0.210057 0.029 Uiso 1 1 calc R U . . .
H4C H 0.458940 0.328378 0.261693 0.029 Uiso 1 1 calc R U . . .
O4 O 0.4573(4) 0.7186(2) 0.4101(2) 0.0244(7) Uani 1 1 d . . . . .
N8 N 1.4003(5) 1.1488(3) -0.1384(3) 0.0209(8) Uani 1 1 d . . . . .
H8A H 1.360338 1.173464 -0.196656 0.08(3) Uiso 1 1 calc R . . . .
H8B H 1.478969 1.115251 -0.144560 0.12(4) Uiso 1 1 calc R . . . .
H8C H 1.449413 1.200817 -0.085282 0.07(2) Uiso 1 1 calc R . . . .
N5 N 1.3086(5) 1.1077(3) 0.0318(3) 0.0197(7) Uani 1 1 d . . . . .
H5A H 1.341382 1.176483 0.041910 0.024 Uiso 1 1 calc R U . . .
H5B H 1.400390 1.083381 0.059153 0.024 Uiso 1 1 calc R U . . .
H5C H 1.228709 1.087293 0.062082 0.024 Uiso 1 1 calc R U . . .
O16 O 0.7305(5) 0.6069(3) 0.3769(3) 0.0385(9) Uani 1 1 d . . . . .
N6 N 1.0740(5) 1.1529(3) -0.1319(3) 0.0210(8) Uani 1 1 d . . . . .
H6A H 1.083945 1.184388 -0.185242 0.025 Uiso 1 1 calc R U . . .
H6B H 1.109932 1.199587 -0.074340 0.025 Uiso 1 1 calc R U . . .
H6C H 0.963179 1.119814 -0.144321 0.025 Uiso 1 1 calc R U . . .
N2 N 0.0450(5) 0.3691(3) 0.2368(3) 0.0254(8) Uani 1 1 d . . . . .
H2A H 0.035631 0.333436 0.176385 0.031 Uiso 1 1 calc R U . . .
H2B H -0.005936 0.420668 0.225261 0.031 Uiso 1 1 calc R U . . .
H2C H -0.006574 0.327590 0.272075 0.031 Uiso 1 1 calc R U . . .
N7 N 1.1174(5) 1.0035(3) -0.2591(3) 0.0230(8) Uani 1 1 d . . . . .
H7A H 1.113998 1.055810 -0.294707 0.028 Uiso 1 1 calc R U . . .
H7B H 1.010169 0.963667 -0.273258 0.028 Uiso 1 1 calc R U . . .
H7C H 1.183608 0.966269 -0.277206 0.028 Uiso 1 1 calc R U . . .
N3 N 0.2858(5) 0.3241(3) 0.4059(3) 0.0226(8) Uani 1 1 d . . . . .
H3A H 0.230902 0.261479 0.368820 0.027 Uiso 1 1 calc R U . . .
H3B H 0.232210 0.338809 0.450768 0.027 Uiso 1 1 calc R U . . .
H3C H 0.395294 0.325230 0.440413 0.027 Uiso 1 1 calc R U . . .
O17 O 0.4980(6) 0.6425(3) 0.2008(3) 0.0438(10) Uani 1 1 d D . . . .
N1 N 0.2206(5) 0.5134(3) 0.4062(3) 0.0291(9) Uani 1 1 d . . . . .
H1A H 0.154576 0.549667 0.369050 0.035 Uiso 1 1 calc R U . . .
H1B H 0.316421 0.556444 0.450975 0.035 Uiso 1 1 calc R U . . .
H1C H 0.161632 0.475863 0.440923 0.035 Uiso 1 1 calc R U . . .
C3 C 1.0709(6) 0.8726(3) -0.0811(3) 0.0199(9) Uani 1 1 d . . . . .
C4 C 1.2538(6) 0.8724(3) -0.0798(3) 0.0195(9) Uani 1 1 d . . . . .
O4W O 0.6064(8) 0.6627(4) -0.0173(5) 0.0691(15) Uani 1 1 d G . . . .
H4WA H 0.670725 0.620797 -0.013585 0.104 Uiso 1 1 d G U . . .
H4WB H 0.555739 0.648895 0.027610 0.104 Uiso 1 1 d DG U . . .
O5W O 1.1992(9) 0.6321(4) 0.0292(4) 0.088(2) Uani 1 1 d DG . . . .
H5WA H 1.247997 0.674668 -0.002333 0.132 Uiso 1 1 d DG U . . .
H5WB H 1.273712 0.640748 0.089507 0.132 Uiso 1 1 d G U . . .
C2 C 0.4516(7) 0.5780(4) 0.2496(4) 0.0296(11) Uani 1 1 d . . . . .
C1 C 0.5807(6) 0.5578(3) 0.3451(4) 0.0266(10) Uani 1 1 d . . . . .
O2W O 0.9227(8) 0.5551(5) 0.2539(5) 0.0773(18) Uani 1 1 d G . . . .
H2WA H 0.918720 0.580428 0.198588 0.116 Uiso 1 1 d G U . . .
H2WB H 0.857283 0.582102 0.279289 0.116 Uiso 1 1 d G U . . .
O3W O 0.8816(10) 0.5799(5) 0.0587(6) 0.093(2) Uani 1 1 d G . . . .
H3WA H 0.972897 0.586374 0.041139 0.139 Uiso 1 1 d DG U . . .
H3WB H 0.821272 0.518782 0.030894 0.139 Uiso 1 1 d G U . . .


_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 Mo4 3.2008(4) . ?
Mo3 Mo2 3.2158(4) . ?
Mo3 O11 1.975(3) . ?
Mo3 O6 1.960(3) . ?
Mo3 O13 1.757(3) . ?
Mo3 O7 2.365(3) 2_676 ?
Mo3 O7 2.126(3) . ?
Mo3 O12 1.680(3) . ?
Mo4 O11 1.987(3) . ?
Mo4 O6 2.326(3) 2_676 ?
Mo4 O8 1.886(3) . ?
Mo4 O7 2.312(3) . ?
Mo4 O10 1.711(3) . ?
Mo4 O9 1.706(3) . ?
Mo1 O8 1.931(3) . ?
Mo1 O13 2.254(3) 2_676 ?
Mo1 O3 1.917(3) . ?
Mo1 O7 2.449(3) . ?
Mo1 O1 1.702(3) . ?
Mo1 O2 1.707(3) . ?
Mo2 O11 2.315(3) 2_676 ?
Mo2 O6 1.995(3) . ?
Mo2 O3 1.913(3) . ?
Mo2 O7 2.352(3) . ?
Mo2 O5 1.698(3) . ?
Mo2 O4 1.700(3) . ?
Co2 O19 1.920(3) . ?
Co2 O18 1.914(3) . ?
Co2 N8 1.948(4) . ?
Co2 N5 1.955(4) . ?
Co2 N6 1.946(4) . ?
Co2 N7 1.948(4) . ?
Co1 O14 1.908(3) . ?
Co1 O15 1.908(3) . ?
Co1 N4 1.956(4) . ?
Co1 N2 1.939(4) . ?
Co1 N3 1.945(4) . ?
Co1 N1 1.956(4) . ?
O19 C4 1.275(5) . ?
O18 C3 1.285(5) . ?
O14 C1 1.275(6) . ?
O21 C4 1.234(6) . ?
O20 C3 1.228(6) . ?
O15 C2 1.278(6) . ?
O1W H1WA 0.8701 . ?
O1W H1WB 0.8691 . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N8 H8A 0.9100 . ?
N8 H8B 0.9100 . ?
N8 H8C 0.9100 . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 H5C 0.9100 . ?
O16 C1 1.231(6) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 H6C 0.9100 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N7 H7C 0.9100 . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
O17 C2 1.232(6) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
C3 C4 1.552(6) . ?
O4W H4WA 0.8709 . ?
O4W H4WB 0.8716 . ?
O5W H5WA 0.8689 . ?
O5W H5WB 0.8712 . ?
C2 C1 1.547(7) . ?
O2W H2WA 0.8689 . ?
O2W H2WB 0.8690 . ?
O3W H3WA 0.8704 . ?
O3W H3WB 0.8692 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mo4 Mo3 Mo2 92.008(12) . . ?
O11 Mo3 Mo4 36.23(8) . . ?
O11 Mo3 Mo2 125.80(8) . . ?
O11 Mo3 O7 78.85(11) . . ?
O11 Mo3 O7 77.75(10) . 2_676 ?
O6 Mo3 Mo4 125.67(9) . . ?
O6 Mo3 Mo2 35.96(8) . . ?
O6 Mo3 O11 150.73(12) . . ?
O6 Mo3 O7 79.50(11) . . ?
O6 Mo3 O7 77.89(11) . 2_676 ?
O13 Mo3 Mo4 131.89(10) . . ?
O13 Mo3 Mo2 131.95(10) . . ?
O13 Mo3 O11 95.67(13) . . ?
O13 Mo3 O6 96.02(13) . . ?
O13 Mo3 O7 80.40(12) . 2_676 ?
O13 Mo3 O7 155.74(13) . . ?
O7 Mo3 Mo4 46.19(7) . . ?
O7 Mo3 Mo4 85.72(7) 2_676 . ?
O7 Mo3 Mo2 46.99(7) . . ?
O7 Mo3 Mo2 85.57(7) 2_676 . ?
O7 Mo3 O7 75.35(12) . 2_676 ?
O12 Mo3 Mo4 89.25(11) . . ?
O12 Mo3 Mo2 90.99(11) . . ?
O12 Mo3 O11 100.24(13) . . ?
O12 Mo3 O6 102.26(14) . . ?
O12 Mo3 O13 105.70(15) . . ?
O12 Mo3 O7 98.54(13) . . ?
O12 Mo3 O7 173.80(13) . 2_676 ?
O11 Mo4 Mo3 35.98(8) . . ?
O11 Mo4 O6 72.48(11) . 2_676 ?
O11 Mo4 O7 74.24(11) . . ?
O6 Mo4 Mo3 79.86(7) 2_676 . ?
O8 Mo4 Mo3 119.11(9) . . ?
O8 Mo4 O11 147.19(12) . . ?
O8 Mo4 O6 83.33(12) . 2_676 ?
O8 Mo4 O7 77.53(11) . . ?
O7 Mo4 Mo3 41.60(7) . . ?
O7 Mo4 O6 72.32(10) . 2_676 ?
O10 Mo4 Mo3 135.79(11) . . ?
O10 Mo4 O11 99.84(14) . . ?
O10 Mo4 O6 88.28(12) . 2_676 ?
O10 Mo4 O8 101.27(14) . . ?
O10 Mo4 O7 160.58(12) . . ?
O9 Mo4 Mo3 84.52(10) . . ?
O9 Mo4 O11 96.36(14) . . ?
O9 Mo4 O6 164.12(12) . 2_676 ?
O9 Mo4 O8 102.01(14) . . ?
O9 Mo4 O7 94.05(12) . . ?
O9 Mo4 O10 105.07(15) . . ?
O8 Mo1 O13 77.51(12) . 2_676 ?
O8 Mo1 O7 73.36(11) . . ?
O13 Mo1 O7 69.94(10) 2_676 . ?
O3 Mo1 O8 144.79(13) . . ?
O3 Mo1 O13 77.55(12) . 2_676 ?
O3 Mo1 O7 74.96(11) . . ?
O1 Mo1 O8 98.02(14) . . ?
O1 Mo1 O13 162.14(14) . 2_676 ?
O1 Mo1 O3 98.15(15) . . ?
O1 Mo1 O7 92.20(13) . . ?
O1 Mo1 O2 105.12(17) . . ?
O2 Mo1 O8 101.09(16) . . ?
O2 Mo1 O13 92.73(14) . 2_676 ?
O2 Mo1 O3 104.53(16) . . ?
O2 Mo1 O7 162.48(14) . . ?
O11 Mo2 Mo3 79.36(7) 2_676 . ?
O11 Mo2 O7 71.91(10) 2_676 . ?
O6 Mo2 Mo3 35.24(8) . . ?
O6 Mo2 O11 72.60(11) . 2_676 ?
O6 Mo2 O7 73.48(11) . . ?
O3 Mo2 Mo3 118.81(9) . . ?
O3 Mo2 O11 82.73(12) . 2_676 ?
O3 Mo2 O6 146.40(12) . . ?
O3 Mo2 O7 77.43(11) . . ?
O7 Mo2 Mo3 41.38(7) . . ?
O5 Mo2 Mo3 136.80(12) . . ?
O5 Mo2 O11 89.97(13) . 2_676 ?
O5 Mo2 O6 101.61(15) . . ?
O5 Mo2 O3 100.80(16) . . ?
O5 Mo2 O7 161.88(13) . . ?
O5 Mo2 O4 105.29(16) . . ?
O4 Mo2 Mo3 85.60(11) . . ?
O4 Mo2 O11 163.77(13) . 2_676 ?
O4 Mo2 O6 98.42(14) . . ?
O4 Mo2 O3 99.43(15) . . ?
O4 Mo2 O7 92.75(13) . . ?
O19 Co2 N8 90.85(15) . . ?
O19 Co2 N5 89.32(14) . . ?
O19 Co2 N6 176.41(15) . . ?
O19 Co2 N7 90.15(15) . . ?
O18 Co2 O19 85.48(13) . . ?
O18 Co2 N8 176.13(15) . . ?
O18 Co2 N5 90.53(15) . . ?
O18 Co2 N6 90.94(15) . . ?
O18 Co2 N7 89.17(15) . . ?
N8 Co2 N5 90.67(16) . . ?
N8 Co2 N7 89.60(17) . . ?
N6 Co2 N8 92.74(17) . . ?
N6 Co2 N5 90.56(16) . . ?
N6 Co2 N7 89.95(16) . . ?
N7 Co2 N5 179.41(17) . . ?
O14 Co1 N4 89.43(15) . . ?
O14 Co1 N2 175.10(15) . . ?
O14 Co1 N3 90.44(15) . . ?
O14 Co1 N1 88.90(16) . . ?
O15 Co1 O14 85.52(14) . . ?
O15 Co1 N4 89.43(16) . . ?
O15 Co1 N2 89.82(16) . . ?
O15 Co1 N3 175.48(16) . . ?
O15 Co1 N1 91.26(17) . . ?
N4 Co1 N1 178.14(18) . . ?
N2 Co1 N4 92.06(17) . . ?
N2 Co1 N3 94.27(17) . . ?
N2 Co1 N1 89.67(18) . . ?
N3 Co1 N4 88.49(17) . . ?
N3 Co1 N1 90.69(18) . . ?
Mo3 O11 Mo4 107.79(13) . . ?
Mo3 O11 Mo2 110.73(12) . 2_676 ?
Mo4 O11 Mo2 103.58(12) . 2_676 ?
C4 O19 Co2 113.0(3) . . ?
Mo3 O6 Mo4 109.87(12) . 2_676 ?
Mo3 O6 Mo2 108.81(13) . . ?
Mo2 O6 Mo4 102.93(12) . 2_676 ?
Mo4 O8 Mo1 117.44(15) . . ?
Mo3 O13 Mo1 118.12(15) . 2_676 ?
C3 O18 Co2 113.0(3) . . ?
Mo2 O3 Mo1 116.50(15) . . ?
C1 O14 Co1 113.1(3) . . ?
Mo3 O7 Mo3 104.65(11) . 2_676 ?
Mo3 O7 Mo4 92.21(10) . . ?
Mo3 O7 Mo1 163.79(14) . . ?
Mo3 O7 Mo1 91.53(9) 2_676 . ?
Mo3 O7 Mo2 91.63(10) . . ?
Mo4 O7 Mo3 97.44(10) . 2_676 ?
Mo4 O7 Mo1 86.45(9) . . ?
Mo4 O7 Mo2 163.53(14) . . ?
Mo2 O7 Mo3 97.07(10) . 2_676 ?
Mo2 O7 Mo1 85.40(9) . . ?
C2 O15 Co1 112.8(3) . . ?
H1WA O1W H1WB 104.4 . . ?
Co1 N4 H4A 109.5 . . ?
Co1 N4 H4B 109.5 . . ?
Co1 N4 H4C 109.5 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
Co2 N8 H8A 109.5 . . ?
Co2 N8 H8B 109.5 . . ?
Co2 N8 H8C 109.5 . . ?
H8A N8 H8B 109.5 . . ?
H8A N8 H8C 109.5 . . ?
H8B N8 H8C 109.5 . . ?
Co2 N5 H5A 109.5 . . ?
Co2 N5 H5B 109.5 . . ?
Co2 N5 H5C 109.5 . . ?
H5A N5 H5B 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
Co2 N6 H6A 109.5 . . ?
Co2 N6 H6B 109.5 . . ?
Co2 N6 H6C 109.5 . . ?
H6A N6 H6B 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
Co1 N2 H2A 109.5 . . ?
Co1 N2 H2B 109.5 . . ?
Co1 N2 H2C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
Co2 N7 H7A 109.5 . . ?
Co2 N7 H7B 109.5 . . ?
Co2 N7 H7C 109.5 . . ?
H7A N7 H7B 109.5 . . ?
H7A N7 H7C 109.5 . . ?
H7B N7 H7C 109.5 . . ?
Co1 N3 H3A 109.5 . . ?
Co1 N3 H3B 109.5 . . ?
Co1 N3 H3C 109.5 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
Co1 N1 H1A 109.5 . . ?
Co1 N1 H1B 109.5 . . ?
Co1 N1 H1C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
O18 C3 C4 114.0(4) . . ?
O20 C3 O18 125.1(4) . . ?
O20 C3 C4 120.9(4) . . ?
O19 C4 C3 114.4(4) . . ?
O21 C4 O19 125.9(4) . . ?
O21 C4 C3 119.6(4) . . ?
H4WA O4W H4WB 104.4 . . ?
H5WA O5W H5WB 104.5 . . ?
O15 C2 C1 114.2(4) . . ?
O17 C2 O15 125.5(5) . . ?
O17 C2 C1 120.3(5) . . ?
O14 C1 C2 114.1(4) . . ?
O16 C1 O14 124.1(5) . . ?
O16 C1 C2 121.8(5) . . ?
H2WA O2W H2WB 104.6 . . ?
H3WA O3W H3WB 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo3 Mo4 O8 Mo1 20.0(2) . . . . ?
Mo4 Mo3 O13 Mo1 -74.84(18) . . . 2_676 ?
Mo2 Mo3 O13 Mo1 75.57(18) . . . 2_676 ?
Co2 O19 C4 O21 -178.6(4) . . . . ?
Co2 O19 C4 C3 0.3(4) . . . . ?
Co2 O18 C3 O20 -174.7(3) . . . . ?
Co2 O18 C3 C4 4.5(4) . . . . ?
Co1 O14 C1 O16 -177.7(4) . . . . ?
Co1 O14 C1 C2 3.3(5) . . . . ?
Co1 O15 C2 O17 174.7(4) . . . . ?
Co1 O15 C2 C1 -5.0(5) . . . . ?
O11 Mo3 O13 Mo1 -76.04(16) . . . 2_676 ?
O11 Mo4 O8 Mo1 52.2(3) . . . . ?
O6 Mo3 O13 Mo1 77.08(16) . . . 2_676 ?
O6 Mo4 O8 Mo1 94.44(16) 2_676 . . . ?
O18 C3 C4 O19 -3.3(5) . . . . ?
O18 C3 C4 O21 175.7(4) . . . . ?
O7 Mo3 O13 Mo1 0.48(14) 2_676 . . 2_676 ?
O7 Mo3 O13 Mo1 -0.7(4) . . . 2_676 ?
O7 Mo4 O8 Mo1 21.14(15) . . . . ?
O10 Mo4 O8 Mo1 -178.67(16) . . . . ?
O20 C3 C4 O19 175.9(4) . . . . ?
O20 C3 C4 O21 -5.1(6) . . . . ?
O15 C2 C1 O14 1.2(6) . . . . ?
O15 C2 C1 O16 -177.9(4) . . . . ?
O9 Mo4 O8 Mo1 -70.40(19) . . . . ?
O12 Mo3 O13 Mo1 -178.36(15) . . . 2_676 ?
O17 C2 C1 O14 -178.5(4) . . . . ?
O17 C2 C1 O16 2.4(7) . . . . ?

_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_8
_database_code_depnum_ccdc_archive 'CCDC 2088483'
loop_
_audit_author_name
_audit_author_address
'Dino Kuzman'
;University of Zagreb
Croatia
;
_audit_update_record             
;
2021-09-14 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_8                   
;
PROBLEM: Check Calcd Resid. Dens.  1.17A   From Mo3             2.78 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             2021-09-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo8 O26, 4(C2 H12 Co N4 O4), 12(H2 O)'
_chemical_formula_sum            'C8 H72 Co4 Mo8 N16 O54'
_chemical_formula_weight         2260.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mo8 Co4 C8 N16 O52'
_chemical_oxdiff_usercomment     kapilara
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                   8.51130(10)
_cell_length_b                   13.7625(2)
_cell_length_c                   13.9561(2)
_cell_angle_alpha                93.0160(10)
_cell_angle_beta                 107.3180(10)
_cell_angle_gamma                103.2230(10)
_cell_volume                     1506.42(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    29528
_cell_measurement_temperature    169.98(10)
_cell_measurement_theta_max      76.9400
_cell_measurement_theta_min      4.3940
_shelx_estimated_absorpt_T_max   0.352
_shelx_estimated_absorpt_T_min   0.035
_exptl_absorpt_coefficient_mu    22.726
_exptl_absorpt_correction_T_max  0.687
_exptl_absorpt_correction_T_min  0.010
_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            pink
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1108
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 2 0.1447
0 1 -2 0.0987
-2 0 1 0.1530
4 -4 -6 0.1293
0 -9 0 0.0291
0 9 0 0.0291

_exptl_crystal_size_max          0.453
_exptl_crystal_size_mid          0.277
_exptl_crystal_size_min          0.058
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
-0.0001 -0.9995 2.0001 0.0707 0.0981 0.2149
0.0001 0.9995 -2.0001 -0.0707 -0.0981 -0.2149
-1.9994 -0.0007 1.0011 0.2005 0.2730 -0.1535
4.2968 -4.3023 -6.4265 -0.9827 -0.1843 0.0203
0.0845 -8.6233 -0.2510 -0.5588 0.8079 0.1871
-0.0845 8.6233 0.2510 0.5588 -0.8079 -0.1871

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1427
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            45721
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.244
_diffrn_reflns_theta_min         4.403
_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 0.998
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00  53.00   0.50    0.05    --   48.02  77.00   0.00   52
  2  ω     26.00  53.00   0.50    0.05    --   48.02  77.00  60.00   54
  3  ω     25.00  51.00   0.50    0.05    --   48.02  77.00 120.00   52
  4  ω     59.00  85.00   0.50    0.05    --   48.02  77.00 120.00   52
  5  ω     39.00  89.00   0.50    0.12    --  107.54 -99.00 120.00  100
  6  ω     37.00  81.00   0.50    0.12    --  107.54-125.00  60.00   88
  7  ω     86.00 111.00   0.50    0.12    --  107.54-125.00  60.00   50
  8  ω     43.00 111.00   0.50    0.12    --  107.54-125.00  30.00  136
  9  ω     38.00  63.00   0.50    0.12    --  107.54-125.00   0.00   50
 10  ω     72.00  98.00   0.50    0.12    --  107.54-125.00   0.00   52
 11  ω     35.00 108.00   0.50    0.12    --  107.54-111.00-103.00  146
 12  ω     35.00  68.00   0.50    0.12    --  107.54 -99.00-180.00   66
 13  ω     76.00 102.00   0.50    0.12    --  107.54 -99.00-180.00   52
 14  ω     68.00  93.00   0.50    0.12    --  107.54 -99.00-120.00   50
 15  ω     26.00  88.00   0.50    0.05    --   48.02-111.00-103.00  124
 16  ω     45.00  96.00   0.50    0.12    --  107.54 -99.00  60.00  102
 17  ω     35.00 105.00   0.50    0.12    --  107.54 -99.00  90.00  140
 18  ω     54.00 104.00   0.50    0.12    --  107.54 -99.00 150.00  100
 19  ω     40.00  65.00   0.50    0.12    --  107.54 -57.00 -60.00   50
 20  ω     36.00  66.00   0.50    0.12    --  107.54 -57.00-120.00   60
 21  ω     43.00 101.00   0.50    0.12    --  107.54 -77.00-120.00  116
 22  ω     -5.00  61.00   0.50    0.05    --   48.02 -57.00-120.00  132
 23  ω     39.00  66.00   0.50    0.12    --  107.54 -57.00  90.00   54
 24  ω     40.00  65.00   0.50    0.12    --  107.54 -57.00 150.00   50
 25  ω    124.00 150.00   0.50    0.12    --  107.54 111.00 -10.00   52
 26  ω     35.00  60.00   0.50    0.05    --   58.00  77.00 124.96   50
 27  ω     77.00 103.00   0.50    0.05    --   58.00  77.00 124.96   52
 28  ω     36.00  62.00   0.50    0.05    --   58.00  76.00  12.77   52
 29  ω     36.00  62.00   0.50    0.05    --   58.00  76.00 -17.42   52
 30  ω     32.00  57.00   0.50    0.05    --   54.00  76.00 -41.76   50
 31  ω     33.00  64.00   0.50    0.05    --   54.00  75.00-112.81   62
 32  ω     44.00  74.00   0.50    0.05    --   66.00  76.00 -54.28   60
 33  ω     52.00  94.00   0.50    0.05    --   74.00  75.00 -35.05   84
 34  ω     97.00 128.00   0.50    0.05    --   58.00  76.00 -17.42   62
 35  ω     41.00  70.00   0.50    0.05    --   62.00  72.00-174.07   58
 36  ω     40.00  66.00   0.50    0.05    --   62.00  75.00  76.30   52
 37  ω     48.00  74.00   0.50    0.05    --   70.00  76.00 124.01   52
 38  ω     33.00  59.00   0.50    0.05    --   54.00  75.00 167.12   52
 39  ω     46.00  76.00   0.50    0.05    --   66.00  71.00 178.21   60
 40  ω     88.00 139.00   0.50    0.05    --   66.00  71.00 178.21  102
 41  ω     35.00  65.00   0.50    0.05    --   54.00  71.00 -84.49   60
 42  ω     43.00  88.00   0.50    0.05    --   62.00  71.00-145.79   90
 43  ω     42.00  79.00   0.50    0.05    --   62.00  70.00 108.40   74
 44  ω     12.00  38.00   0.50    0.05    --   38.00  86.00  79.54   52
 45  ω     -1.00  26.00   0.50    0.05    --   30.00  97.00 116.96   54
 46  ω    -40.00 -11.00   0.50    0.05    --    6.00 123.00  56.08   58
 47  ω    -12.00  16.00   0.50    0.05    --   22.00 100.00  -9.88   56
 48  ω     13.00  38.00   0.50    0.05    --   42.00  90.00 -96.48   50
 49  ω     15.00  40.00   0.50    0.05    --   42.00  87.00-164.89   50
 50  ω    -16.00  22.00   0.50    0.05    --   14.00  96.00-117.33   76
 51  ω    -58.00 -13.00   0.50    0.05    --  -48.02 111.00 -10.00   90
 52  ω    -85.00 -20.00   0.50    0.12    --  -91.75 125.00 -90.00  130
 53  ω    -74.00 -49.00   0.50    0.12    --  -91.75 111.00 -10.00   50
 54  ω    -87.00 -35.00   0.50    0.05    --  -48.02 -19.00-120.00  104
 55  ω    -79.00 -41.00   0.50    0.05    --  -48.02 -19.00  30.00   76
 56  ω   -121.00 -85.00   0.50    0.05    --  -48.02 -19.00  30.00   72
 57  ω   -138.00 -73.00   0.50    0.12    --  -91.75 -77.00 120.00  130
 58  ω   -152.00 -69.00   0.50    0.12    --  -91.75 -77.00  30.00  166
 59  ω   -162.00-122.00   0.50    0.12    --  -91.75 -77.00   0.00   80
 60  ω   -124.00 -69.00   0.50    0.12    --  -91.75 -77.00-120.00  110
 61  ω   -140.00 -69.00   0.50    0.12    --  -91.75 -77.00 -11.10  142
 62  ω   -106.00 -69.00   0.50    0.12    --  -91.75 -77.00   0.00   74
 63  ω   -106.00 -70.00   0.50    0.12    --  -91.75 -77.00 -30.00   72
 64  ω   -162.00 -69.00   0.50    0.12    --  -91.75 -77.00 -60.00  186
 65  ω   -142.00-116.00   0.50    0.12    --  -91.75 -77.00 -30.00   52
 66  ω   -157.00 -65.00   0.50    0.12    --  -86.00 -75.00-103.25  184
 67  ω    -78.00 -52.00   0.50    0.12    --  -74.00 -75.00  42.05   52
 68  ω    -85.00 -60.00   0.50    0.12    --  -82.00 -75.00 150.74   50
 69  ω    -94.00 -69.00   0.50    0.12    --  -91.75 -77.00 150.00   50
 70  ω    -84.00 -58.00   0.50    0.12    --  -78.00 -74.00 176.35   52
 71  ω   -162.00-121.00   0.50    0.12    --  -91.75 -77.00 150.00   82
 72  ω   -152.00-127.00   0.50    0.12    --  -91.75 -74.00  59.39   50
 73  ω   -117.00 -70.00   0.50    0.12    --  -91.75 -74.00  59.39   94
 74  ω   -162.00 -70.00   0.50    0.12    --  -91.75 -74.00 161.34  184
 75  ω    -65.00 -40.00   0.50    0.05    --  -62.00 -75.00   2.90   50
 76  ω    -88.00 -62.00   0.50    0.12    --  -82.00 -73.00 118.52   52
 77  ω    -89.00 -64.00   0.50    0.12    --  -86.00 -74.00-124.61   50
 78  ω    -78.00 -53.00   0.50    0.12    --  -74.00 -73.00-101.86   50
 79  ω    -91.00 -61.00   0.50    0.12    --  -82.00 -74.00-159.08   60
 80  ω   -100.00 -64.00   0.50    0.12    --  -86.00 -75.00-166.36   72
 81  ω   -141.00 -71.00   0.50    0.12    --  -91.75 -74.00-173.08  140
 82  ω   -144.00-118.00   0.50    0.12    --  -74.00 -73.00-101.86   52
 83  ω   -162.00-101.00   0.50    0.12    --  -91.75 -72.00 -52.06  122
 84  ω    -97.00 -72.00   0.50    0.12    --  -91.75 -72.00 -52.06   50
 85  ω    -98.00 -73.00   0.50    0.12    --  -91.75 -71.00 -79.56   50
 86  ω   -158.00-133.00   0.50    0.12    --  -91.75 -71.00 -79.56   50
 87  ω    -81.00 -49.00   0.50    0.12    --  -70.00 -72.00 -33.28   64
 88  ω    -84.00 -58.00   0.50    0.12    --  -78.00 -71.00  -5.20   52
 89  ω   -163.00 -71.00   0.50    0.12    --  -91.75 -71.00 102.22  184
 90  ω   -163.00-126.00   0.50    0.12    --  -91.75 -70.00  69.28   74
 91  ω   -146.00-119.00   0.50    0.12    --  -91.75 -72.00 124.04   54
 92  ω   -101.00 -74.00   0.50    0.12    --  -91.75 -72.00 124.04   54
 93  ω    -78.00 -50.00   0.50    0.12    --  -70.00 -70.00 178.21   56
 94  ω   -107.00 -72.00   0.50    0.12    --  -91.75 -70.00  69.28   70
 95  ω    -76.00 -50.00   0.50    0.12    --  -70.00 -69.00  58.57   52
 96  ω   -159.00 -72.00   0.50    0.12    --  -91.75 -69.00  39.61  174
 97  ω   -163.00-125.00   0.50    0.12    --  -91.75 -68.00  90.89   76
 98  ω   -119.00 -73.00   0.50    0.12    --  -91.75 -68.00  90.89   92
 99  ω    -91.00 -65.00   0.50    0.12    --  -82.00 -66.00  64.43   52
100  ω   -155.00 -74.00   0.50    0.12    --  -91.75 -69.00 -95.63  162
101  ω    -90.00 -65.00   0.50    0.12    --  -82.00 -66.00-152.30   50
102  ω    -81.00 -56.00   0.50    0.12    --  -74.00 -65.00-130.65   50
103  ω   -106.00 -55.00   0.50    0.12    --  -74.00 -68.00-138.07  102
104  ω   -144.00-118.00   0.50    0.12    --  -74.00 -65.00-130.65   52
105  ω   -162.00-125.00   0.50    0.12    --  -91.75 -63.00-156.39   74
106  ω   -163.00-117.00   0.50    0.12    --  -91.75 -57.00-150.00   92
107  ω   -117.00 -79.00   0.50    0.12    --  -91.75 -63.00-156.39   76
108  ω    -95.00 -61.00   0.50    0.12    --  -78.00 -63.00 -92.69   68
109  ω    -90.00 -64.00   0.50    0.12    --  -82.00 -64.00 -25.92   52
110  ω    -84.00 -59.00   0.50    0.12    --  -74.00 -62.00   3.80   50
111  ω   -146.00-121.00   0.50    0.12    --  -91.75-111.00-103.00   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      -0.0670216000
_diffrn_orient_matrix_UB_12      0.0622156000
_diffrn_orient_matrix_UB_13      0.0664468000
_diffrn_orient_matrix_UB_21      -0.1357343000
_diffrn_orient_matrix_UB_22      -0.0950630000
_diffrn_orient_matrix_UB_23      0.0015603000
_diffrn_orient_matrix_UB_31      0.1247377000
_diffrn_orient_matrix_UB_32      -0.0232650000
_diffrn_orient_matrix_UB_33      0.0958208000
_diffrn_oxdiff_digest_frames     
;
01391db3b9ec5e3dc1c8c3147682869fff08562085c
;
_diffrn_oxdiff_digest_hkl        
;
019ff60b95250cd385e72f809ab7fbbdb1f141
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                5424
_reflns_number_total             6014
_reflns_odcompleteness_completeness 99.91
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.752
_refine_diff_density_min         -2.062
_refine_diff_density_rms         0.290
_refine_ls_extinction_coef       0.00091(14)
_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   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6014
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      1.068
_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)+(0.1348P)²+1.3294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.1782
_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
 O6W-H5WB
 1.913 with sigma of 0.02
 O16-H6WB
 1.93 with sigma of 0.02
 O2W-H3WA
 1.915 with sigma of 0.1
 O21-H2WB
 2.047 with sigma of 0.02
 O4W-H3WB
 2.102 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(O3W) = Uanis(O2W)
4.a Free rotating group:
 O1W(H1WA,H1WB), O6W(H6WA,H6WB), O4W(H4WA,H4WB), O2W(H2WA,H2WB), O5W(H5WA,
 H5WB), O3W(H3WA,H3WB)
4.b Idealised Me refined as rotating group:
 N4(H4A,H4B,H4C), N3(H3A,H3B,H3C), N1(H1A,H1B,H1C), N5(H5A,H5B,H5C), N8(H8A,
 H8B,H8C), N2(H2A,H2B,H2C), N7(H7A,H7B,H7C), N6(H6A,H6B,H6C)
;
_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
Mo2 Mo 0.69475(6) 0.97340(3) 0.49821(4) 0.01898(18) Uani 1 1 d . . . . .
Mo3 Mo 0.61062(6) 0.96760(3) 0.70711(4) 0.02082(18) Uani 1 1 d . . . . .
Mo1 Mo 0.34785(6) 0.80573(3) 0.38187(4) 0.02252(18) Uani 1 1 d . . . . .
Mo4 Mo 0.26007(6) 0.79654(3) 0.59313(4) 0.02450(18) Uani 1 1 d . . . . .
Co05 Co 0.28312(12) 0.42757(7) 0.31283(7) 0.0220(3) Uani 1 1 d . . . . .
Co06 Co -0.21254(11) -0.05088(6) 0.11527(7) 0.0202(2) Uani 1 1 d . . . . .
O7 O 0.7499(6) 1.0487(3) 0.6330(3) 0.0237(9) Uani 1 1 d . . . . .
O10 O 0.4717(5) 0.9092(3) 0.5371(3) 0.0188(8) Uani 1 1 d . . . . .
O11 O 0.3918(5) 0.8987(3) 0.7076(3) 0.0246(9) Uani 1 1 d . . . . .
O4 O 0.5323(5) 0.9142(3) 0.3648(3) 0.0229(9) Uani 1 1 d . . . . .
O15 O -0.0342(5) 0.0456(3) 0.0888(3) 0.0233(9) Uani 1 1 d . . . . .
O3 O 0.1792(5) 0.7689(3) 0.4476(4) 0.0263(9) Uani 1 1 d . . . . .
O14 O -0.3372(5) 0.0496(3) 0.0912(4) 0.0264(9) Uani 1 1 d . . . . .
O6 O 0.8286(5) 1.0642(3) 0.4558(3) 0.0260(9) Uani 1 1 d . . . . .
O19 O 0.5163(6) 0.4839(3) 0.3886(3) 0.0276(9) Uani 1 1 d . . . . .
O5 O 0.7984(6) 0.8834(3) 0.5292(3) 0.0248(9) Uani 1 1 d . . . . .
O16 O -0.3041(6) 0.2078(3) 0.0543(4) 0.0334(11) Uani 1 1 d D . . . .
O9 O 0.6837(6) 1.0447(3) 0.8207(3) 0.0267(9) Uani 1 1 d . . . . .
O17 O 0.0323(6) 0.2087(3) 0.0694(4) 0.0303(10) Uani 1 1 d . . . . .
O18 O 0.3097(6) 0.5380(3) 0.2368(4) 0.0291(9) Uani 1 1 d . . . . .
O8 O 0.7186(6) 0.8757(3) 0.7270(4) 0.0253(9) Uani 1 1 d . . . . .
O13 O 0.0845(6) 0.7484(4) 0.6266(4) 0.0383(12) Uani 1 1 d . . . . .
O1W O -0.1379(6) 0.8017(4) 0.3277(4) 0.0344(11) Uani 1 1 d . . . . .
H1WA H -0.202613 0.749996 0.342519 0.052 Uiso 1 1 d G . . . .
H1WB H -0.034895 0.801532 0.363312 0.052 Uiso 1 1 d G . . . .
O12 O 0.3811(6) 0.7124(3) 0.6193(4) 0.0319(10) Uani 1 1 d . . . . .
O21 O 0.7390(6) 0.6055(4) 0.3870(4) 0.0402(12) Uani 1 1 d D . . . .
O2 O 0.4621(6) 0.7201(3) 0.4195(4) 0.0291(10) Uani 1 1 d . . . . .
N4 N -0.1165(7) 0.0035(4) 0.2589(4) 0.0274(11) Uani 1 1 d . . . . .
H4A H -0.006048 0.038436 0.272526 0.033 Uiso 1 1 calc GR . . . .
H4B H -0.121593 -0.047977 0.297126 0.033 Uiso 1 1 calc GR . . . .
H4C H -0.177176 0.045301 0.273750 0.033 Uiso 1 1 calc GR . . . .
N3 N -0.0747(7) -0.1478(4) 0.1390(4) 0.0278(12) Uani 1 1 d . . . . .
H3A H -0.113478 -0.196503 0.084755 0.033 Uiso 1 1 calc GR . . . .
H3B H -0.081874 -0.176260 0.195417 0.033 Uiso 1 1 calc GR . . . .
H3C H 0.035764 -0.115799 0.147851 0.033 Uiso 1 1 calc GR . . . .
O1 O 0.2261(6) 0.7622(3) 0.2599(4) 0.0325(10) Uani 1 1 d . . . . .
N1 N -0.3102(7) -0.1053(4) -0.0282(4) 0.0241(11) Uani 1 1 d . . . . .
H1A H -0.392698 -0.074879 -0.059057 0.029 Uiso 1 1 calc GR . . . .
H1B H -0.356259 -0.172807 -0.034311 0.029 Uiso 1 1 calc GR . . . .
H1C H -0.227079 -0.093694 -0.057900 0.029 Uiso 1 1 calc GR . . . .
O20 O 0.5176(8) 0.6584(4) 0.2154(4) 0.0427(13) Uani 1 1 d . . . . .
O6W O -0.1828(7) 0.3653(4) -0.0448(5) 0.0496(14) Uani 1 1 d D . . . .
H6WA H -0.263991 0.351392 -0.102632 0.074 Uiso 1 1 d G . . . .
H6WB H -0.204123 0.313122 -0.013644 0.074 Uiso 1 1 d DG . . . .
N5 N 0.2196(7) 0.5077(4) 0.4082(5) 0.0316(12) Uani 1 1 d . . . . .
H5A H 0.141108 0.538911 0.373378 0.038 Uiso 1 1 calc GR . . . .
H5B H 0.313648 0.554726 0.448018 0.038 Uiso 1 1 calc GR . . . .
H5C H 0.174663 0.466694 0.447737 0.038 Uiso 1 1 calc GR . . . .
N8 N 0.2771(7) 0.3184(4) 0.3943(4) 0.0273(11) Uani 1 1 d . . . . .
H8A H 0.201968 0.261576 0.356169 0.033 Uiso 1 1 calc GR . . . .
H8B H 0.243791 0.334697 0.447922 0.033 Uiso 1 1 calc GR . . . .
H8C H 0.382635 0.307422 0.417230 0.033 Uiso 1 1 calc GR . . . .
N2 N -0.4012(7) -0.1397(4) 0.1442(5) 0.0280(11) Uani 1 1 d . . . . .
H2A H -0.453717 -0.191208 0.092842 0.034 Uiso 1 1 calc GR . . . .
H2B H -0.476944 -0.104497 0.150320 0.034 Uiso 1 1 calc GR . . . .
H2C H -0.361253 -0.164835 0.203094 0.034 Uiso 1 1 calc GR . . . .
N7 N 0.3478(7) 0.3489(4) 0.2178(4) 0.0276(11) Uani 1 1 d . . . . .
H7A H 0.294589 0.358767 0.153496 0.033 Uiso 1 1 calc GR . . . .
H7B H 0.316418 0.282412 0.224437 0.033 Uiso 1 1 calc GR . . . .
H7C H 0.462558 0.368617 0.231043 0.033 Uiso 1 1 calc GR . . . .
N6 N 0.0456(7) 0.3799(4) 0.2305(5) 0.0324(12) Uani 1 1 d . . . . .
H6A H 0.037874 0.345280 0.171223 0.039 Uiso 1 1 calc GR . . . .
H6B H 0.000073 0.433357 0.217423 0.039 Uiso 1 1 calc GR . . . .
H6C H -0.012362 0.338650 0.264411 0.039 Uiso 1 1 calc GR . . . .
O4W O 0.3932(9) 0.3353(5) -0.0312(5) 0.0512(15) Uani 1 1 d D . . . .
H4WA H 0.317270 0.361175 -0.017098 0.077 Uiso 1 1 d G . . . .
H4WB H 0.401439 0.358093 -0.087038 0.077 Uiso 1 1 d G . . . .
O2W O 0.9457(9) 0.5832(6) 0.2583(6) 0.0709(16) Uani 1 1 d D . . . .
H2WA H 1.037025 0.631754 0.268821 0.106 Uiso 1 1 d G . . . .
H2WB H 0.905033 0.596879 0.306212 0.106 Uiso 1 1 d DG . . . .
C1 C -0.2512(8) 0.1328(4) 0.0741(5) 0.0240(12) Uani 1 1 d . . . . .
C2 C -0.0683(8) 0.1316(4) 0.0765(5) 0.0245(12) Uani 1 1 d . . . . .
C4 C 0.5864(9) 0.5593(4) 0.3514(5) 0.0289(13) Uani 1 1 d . . . . .
C3 C 0.4653(9) 0.5889(4) 0.2604(5) 0.0324(15) Uani 1 1 d . . . . .
O5W O 0.1706(8) 0.4272(5) 0.0081(6) 0.0592(17) Uani 1 1 d . . . . .
H5WA H 0.180481 0.491576 0.017966 0.089 Uiso 1 1 d G . . . .
H5WB H 0.061445 0.400582 -0.016570 0.089 Uiso 1 1 d DG . . . .
O3W O 0.6417(9) 0.4381(6) 0.1577(6) 0.0709(16) Uani 1 1 d . . . . .
H3WA H 0.737485 0.484170 0.180840 0.106 Uiso 1 1 d DG . . . .
H3WB H 0.588241 0.456584 0.100969 0.106 Uiso 1 1 d DG . . . .


_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
Mo2 Mo3 3.2031(6) . ?
Mo2 Mo1 3.2115(6) . ?
Mo2 O7 1.969(4) . ?
Mo2 O10 2.139(4) . ?
Mo2 O10 2.361(4) 2_676 ?
Mo2 O4 1.958(4) . ?
Mo2 O6 1.743(4) . ?
Mo2 O5 1.681(4) . ?
Mo3 O7 1.992(4) . ?
Mo3 O10 2.316(4) . ?
Mo3 O11 1.889(4) . ?
Mo3 O4 2.342(4) 2_676 ?
Mo3 O9 1.721(4) . ?
Mo3 O8 1.714(4) . ?
Mo1 O7 2.335(4) 2_676 ?
Mo1 O10 2.337(4) . ?
Mo1 O4 1.984(4) . ?
Mo1 O3 1.913(4) . ?
Mo1 O2 1.702(5) . ?
Mo1 O1 1.700(5) . ?
Mo4 O10 2.439(4) . ?
Mo4 O11 1.939(4) . ?
Mo4 O3 1.926(5) . ?
Mo4 O6 2.281(4) 2_676 ?
Mo4 O13 1.699(5) . ?
Mo4 O12 1.704(5) . ?
Co05 O19 1.903(5) . ?
Co05 O18 1.909(4) . ?
Co05 N5 1.956(6) . ?
Co05 N8 1.932(5) . ?
Co05 N7 1.947(6) . ?
Co05 N6 1.941(6) . ?
Co06 O15 1.915(4) . ?
Co06 O14 1.912(4) . ?
Co06 N4 1.958(5) . ?
Co06 N3 1.948(6) . ?
Co06 N1 1.956(5) . ?
Co06 N2 1.943(5) . ?
O15 C2 1.290(7) . ?
O14 C1 1.287(7) . ?
O19 C4 1.289(7) . ?
O16 C1 1.229(8) . ?
O17 C2 1.232(7) . ?
O18 C3 1.282(8) . ?
O1W H1WA 0.8700 . ?
O1W H1WB 0.8701 . ?
O21 C4 1.242(8) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
O20 C3 1.242(8) . ?
O6W H6WA 0.8705 . ?
O6W H6WB 0.8702 . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 H5C 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 . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N7 H7C 0.9100 . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 H6C 0.9100 . ?
O4W H4WA 0.8701 . ?
O4W H4WB 0.8704 . ?
O2W H2WA 0.8698 . ?
O2W H2WB 0.8700 . ?
C1 C2 1.551(8) . ?
C4 C3 1.519(11) . ?
O5W H5WA 0.8699 . ?
O5W H5WB 0.8698 . ?
O3W H3WA 0.8697 . ?
O3W H3WB 0.8701 . ?

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
Mo3 Mo2 Mo1 91.692(16) . . ?
O7 Mo2 Mo3 36.27(12) . . ?
O7 Mo2 Mo1 125.65(12) . . ?
O7 Mo2 O10 78.98(17) . . ?
O7 Mo2 O10 77.93(17) . 2_676 ?
O10 Mo2 Mo3 46.28(11) . . ?
O10 Mo2 Mo3 85.75(10) 2_676 . ?
O10 Mo2 Mo1 46.68(11) . . ?
O10 Mo2 Mo1 85.77(9) 2_676 . ?
O10 Mo2 O10 75.20(17) . 2_676 ?
O4 Mo2 Mo3 125.17(13) . . ?
O4 Mo2 Mo1 35.73(13) . . ?
O4 Mo2 O7 150.74(18) . . ?
O4 Mo2 O10 78.08(15) . 2_676 ?
O4 Mo2 O10 78.89(18) . . ?
O6 Mo2 Mo3 131.86(15) . . ?
O6 Mo2 Mo1 132.41(15) . . ?
O6 Mo2 O7 95.60(19) . . ?
O6 Mo2 O10 155.67(19) . . ?
O6 Mo2 O10 80.47(17) . 2_676 ?
O6 Mo2 O4 96.7(2) . . ?
O5 Mo2 Mo3 89.35(15) . . ?
O5 Mo2 Mo1 90.71(15) . . ?
O5 Mo2 O7 100.2(2) . . ?
O5 Mo2 O10 173.87(18) . 2_676 ?
O5 Mo2 O10 98.74(19) . . ?
O5 Mo2 O4 101.9(2) . . ?
O5 Mo2 O6 105.6(2) . . ?
O7 Mo3 Mo2 35.79(12) . . ?
O7 Mo3 O10 74.35(16) . . ?
O7 Mo3 O4 72.44(17) . 2_676 ?
O10 Mo3 Mo2 41.88(9) . . ?
O10 Mo3 O4 72.02(15) . 2_676 ?
O11 Mo3 Mo2 119.75(13) . . ?
O11 Mo3 O7 147.37(19) . . ?
O11 Mo3 O10 77.88(17) . . ?
O11 Mo3 O4 82.99(18) . 2_676 ?
O4 Mo3 Mo2 79.63(11) 2_676 . ?
O9 Mo3 Mo2 135.32(15) . . ?
O9 Mo3 O7 99.5(2) . . ?
O9 Mo3 O10 160.25(19) . . ?
O9 Mo3 O11 100.8(2) . . ?
O9 Mo3 O4 88.25(18) . 2_676 ?
O8 Mo3 Mo2 84.98(16) . . ?
O8 Mo3 O7 96.7(2) . . ?
O8 Mo3 O10 94.36(19) . . ?
O8 Mo3 O11 102.2(2) . . ?
O8 Mo3 O4 164.29(19) . 2_676 ?
O8 Mo3 O9 105.1(2) . . ?
O7 Mo1 Mo2 79.59(11) 2_676 . ?
O7 Mo1 O10 71.81(16) 2_676 . ?
O10 Mo1 Mo2 41.75(9) . . ?
O4 Mo1 Mo2 35.20(12) . . ?
O4 Mo1 O7 72.72(16) . 2_676 ?
O4 Mo1 O10 73.70(16) . . ?
O3 Mo1 Mo2 119.21(13) . . ?
O3 Mo1 O7 82.45(17) . 2_676 ?
O3 Mo1 O10 77.46(17) . . ?
O3 Mo1 O4 146.52(18) . . ?
O2 Mo1 Mo2 85.88(16) . . ?
O2 Mo1 O7 164.38(19) . 2_676 ?
O2 Mo1 O10 93.51(19) . . ?
O2 Mo1 O4 98.5(2) . . ?
O2 Mo1 O3 99.9(2) . . ?
O1 Mo1 Mo2 137.12(17) . . ?
O1 Mo1 O7 89.1(2) . 2_676 ?
O1 Mo1 O10 160.9(2) . . ?
O1 Mo1 O4 101.9(2) . . ?
O1 Mo1 O3 99.7(2) . . ?
O1 Mo1 O2 105.6(2) . . ?
O11 Mo4 O10 73.97(16) . . ?
O11 Mo4 O6 77.15(18) . 2_676 ?
O3 Mo4 O10 74.74(16) . . ?
O3 Mo4 O11 144.59(18) . . ?
O3 Mo4 O6 76.73(17) . 2_676 ?
O6 Mo4 O10 69.50(15) 2_676 . ?
O13 Mo4 O10 162.2(2) . . ?
O13 Mo4 O11 101.1(2) . . ?
O13 Mo4 O3 103.7(2) . . ?
O13 Mo4 O6 92.8(2) . 2_676 ?
O13 Mo4 O12 105.7(2) . . ?
O12 Mo4 O10 92.02(19) . . ?
O12 Mo4 O11 98.1(2) . . ?
O12 Mo4 O3 99.2(2) . . ?
O12 Mo4 O6 161.5(2) . 2_676 ?
O19 Co05 O18 85.4(2) . . ?
O19 Co05 N5 89.2(2) . . ?
O19 Co05 N8 89.9(2) . . ?
O19 Co05 N7 90.5(2) . . ?
O19 Co05 N6 175.4(2) . . ?
O18 Co05 N5 90.5(2) . . ?
O18 Co05 N8 175.1(2) . . ?
O18 Co05 N7 89.1(2) . . ?
O18 Co05 N6 90.1(2) . . ?
N8 Co05 N5 90.7(2) . . ?
N8 Co05 N7 89.7(2) . . ?
N8 Co05 N6 94.6(2) . . ?
N7 Co05 N5 179.5(2) . . ?
N6 Co05 N5 90.0(2) . . ?
N6 Co05 N7 90.3(2) . . ?
O15 Co06 N4 89.3(2) . . ?
O15 Co06 N3 91.1(2) . . ?
O15 Co06 N1 91.0(2) . . ?
O15 Co06 N2 175.3(2) . . ?
O14 Co06 O15 85.68(18) . . ?
O14 Co06 N4 90.0(2) . . ?
O14 Co06 N3 176.8(2) . . ?
O14 Co06 N1 89.8(2) . . ?
O14 Co06 N2 89.9(2) . . ?
N3 Co06 N4 89.7(2) . . ?
N3 Co06 N1 90.6(2) . . ?
N1 Co06 N4 179.6(2) . . ?
N2 Co06 N4 89.1(2) . . ?
N2 Co06 N3 93.3(2) . . ?
N2 Co06 N1 90.5(2) . . ?
Mo2 O7 Mo3 107.94(19) . . ?
Mo2 O7 Mo1 110.2(2) . 2_676 ?
Mo3 O7 Mo1 103.31(18) . 2_676 ?
Mo2 O10 Mo2 104.80(17) . 2_676 ?
Mo2 O10 Mo3 91.84(14) . . ?
Mo2 O10 Mo1 91.56(14) . . ?
Mo2 O10 Mo4 163.0(2) . . ?
Mo2 O10 Mo4 92.16(13) 2_676 . ?
Mo3 O10 Mo2 97.67(14) . 2_676 ?
Mo3 O10 Mo1 162.9(2) . . ?
Mo3 O10 Mo4 86.09(13) . . ?
Mo1 O10 Mo2 97.61(16) . 2_676 ?
Mo1 O10 Mo4 85.79(12) . . ?
Mo3 O11 Mo4 116.0(2) . . ?
Mo2 O4 Mo3 109.62(18) . 2_676 ?
Mo2 O4 Mo1 109.1(2) . . ?
Mo1 O4 Mo3 103.31(18) . 2_676 ?
C2 O15 Co06 112.7(4) . . ?
Mo1 O3 Mo4 115.8(2) . . ?
C1 O14 Co06 113.2(4) . . ?
Mo2 O6 Mo4 117.9(2) . 2_676 ?
C4 O19 Co05 112.6(4) . . ?
C3 O18 Co05 112.2(4) . . ?
H1WA O1W H1WB 104.5 . . ?
Co06 N4 H4A 109.5 . . ?
Co06 N4 H4B 109.5 . . ?
Co06 N4 H4C 109.5 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
Co06 N3 H3A 109.5 . . ?
Co06 N3 H3B 109.5 . . ?
Co06 N3 H3C 109.5 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
Co06 N1 H1A 109.5 . . ?
Co06 N1 H1B 109.5 . . ?
Co06 N1 H1C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
H6WA O6W H6WB 104.5 . . ?
Co05 N5 H5A 109.5 . . ?
Co05 N5 H5B 109.5 . . ?
Co05 N5 H5C 109.5 . . ?
H5A N5 H5B 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
Co05 N8 H8A 109.5 . . ?
Co05 N8 H8B 109.5 . . ?
Co05 N8 H8C 109.5 . . ?
H8A N8 H8B 109.5 . . ?
H8A N8 H8C 109.5 . . ?
H8B N8 H8C 109.5 . . ?
Co06 N2 H2A 109.5 . . ?
Co06 N2 H2B 109.5 . . ?
Co06 N2 H2C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
Co05 N7 H7A 109.5 . . ?
Co05 N7 H7B 109.5 . . ?
Co05 N7 H7C 109.5 . . ?
H7A N7 H7B 109.5 . . ?
H7A N7 H7C 109.5 . . ?
H7B N7 H7C 109.5 . . ?
Co05 N6 H6A 109.5 . . ?
Co05 N6 H6B 109.5 . . ?
Co05 N6 H6C 109.5 . . ?
H6A N6 H6B 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
H4WA O4W H4WB 104.5 . . ?
H2WA O2W H2WB 104.5 . . ?
O14 C1 C2 113.9(5) . . ?
O16 C1 O14 125.6(6) . . ?
O16 C1 C2 120.5(5) . . ?
O15 C2 C1 114.2(5) . . ?
O17 C2 O15 125.2(6) . . ?
O17 C2 C1 120.6(5) . . ?
O19 C4 C3 114.2(6) . . ?
O21 C4 O19 123.5(7) . . ?
O21 C4 C3 122.3(6) . . ?
O18 C3 C4 114.7(5) . . ?
O20 C3 O18 124.5(7) . . ?
O20 C3 C4 120.7(6) . . ?
H5WA O5W H5WB 104.5 . . ?
H3WA O3W H3WB 104.5 . . ?

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
Mo2 Mo3 O11 Mo4 21.7(3) . . . . ?
Mo3 Mo2 O6 Mo4 -75.7(3) . . . 2_676 ?
Mo1 Mo2 O6 Mo4 75.0(3) . . . 2_676 ?
Co05 O19 C4 O21 -177.8(5) . . . . ?
Co05 O19 C4 C3 3.3(6) . . . . ?
Co05 O18 C3 O20 173.1(5) . . . . ?
Co05 O18 C3 C4 -8.0(6) . . . . ?
Co06 O15 C2 O17 171.8(5) . . . . ?
Co06 O15 C2 C1 -6.4(6) . . . . ?
Co06 O14 C1 O16 178.2(6) . . . . ?
Co06 O14 C1 C2 0.3(6) . . . . ?
O7 Mo2 O6 Mo4 -77.0(3) . . . 2_676 ?
O7 Mo3 O11 Mo4 54.6(4) . . . . ?
O10 Mo2 O6 Mo4 -1.4(6) . . . 2_676 ?
O10 Mo2 O6 Mo4 -0.2(2) 2_676 . . 2_676 ?
O10 Mo3 O11 Mo4 22.5(2) . . . . ?
O4 Mo2 O6 Mo4 76.4(2) . . . 2_676 ?
O4 Mo3 O11 Mo4 95.5(2) 2_676 . . . ?
O14 C1 C2 O15 4.2(8) . . . . ?
O14 C1 C2 O17 -174.1(6) . . . . ?
O19 C4 C3 O18 3.3(8) . . . . ?
O19 C4 C3 O20 -177.8(6) . . . . ?
O5 Mo2 O6 Mo4 -179.2(2) . . . 2_676 ?
O16 C1 C2 O15 -173.9(6) . . . . ?
O16 C1 C2 O17 7.8(10) . . . . ?
O9 Mo3 O11 Mo4 -177.7(2) . . . . ?
O8 Mo3 O11 Mo4 -69.4(3) . . . . ?
O21 C4 C3 O18 -175.7(6) . . . . ?
O21 C4 C3 O20 3.2(9) . . . . ?

_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 5.073
_oxdiff_exptl_absorpt_empirical_full_min 0.443
####################################################################### 
# 
# 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 2088486'
loop_
_audit_author_name
_audit_author_address
'Dino Kuzman'
;University of Zagreb
Croatia
;
_audit_update_record             
;
2021-09-14 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_5                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         69 Note  
RESPONSE: Because of the large size of the unit cell (5160.9 A3 volume 
with c axis above 25 A) a larger than usual fraction of the reflections 
at lower angles have been covered by the beam-stop. However, this does not
significantly influence the overall quality of the data as there are still
well over 13 reflections per refined parameter.
;
_vrf_PLAT971_5                   
;
PROBLEM: Check Calcd Resid. Dens.  1.00A   From Mo5             5.39 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_PLAT097_5                   
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       5.16 eA-3  
RESPONSE: See above
;
_vrf_PLAT306_5                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
RESPONSE: There are 10 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_5                   
;
PROBLEM: Short Inter D...A Contact  O1W      ..O6W      .       2.64 Ang.  
RESPONSE: See above
;
_vrf_PLAT973_5                   
;
PROBLEM: Check Calcd Positive Resid. Density on       Mo2       1.85 eA-3  
RESPONSE: See above
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H62 Co4 Mo3 N16 O43'
_chemical_formula_weight         1666.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8695(4)
_cell_length_b                   17.6441(5)
_cell_length_c                   25.3842(7)
_cell_angle_alpha                103.533(2)
_cell_angle_beta                 101.392(2)
_cell_angle_gamma                106.284(2)
_cell_volume                     5160.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(2)
_cell_measurement_reflns_used    17813
_cell_measurement_theta_min      3.7704
_cell_measurement_theta_max      35.7886

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.145
_exptl_crystal_F_000             3344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    2.089
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.56109
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      150.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Kappa CCD'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.3426
_diffrn_reflns_number            44533
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.775
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             19738
_reflns_number_gt                12700
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0893P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19738
_refine_ls_number_parameters     1493
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1601
_refine_ls_wR_factor_gt          0.1512
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
O6W O 0.3621(6) 0.5747(5) 0.1335(3) 0.075(2) Uani 1 1 d . . . . .
O3W O 0.6483(6) 0.8847(5) 0.8589(4) 0.082(2) Uani 1 1 d . . . . .
O4W O 0.4376(7) 0.8881(5) 0.7979(4) 0.090(3) Uani 1 1 d . . . . .
O2W O 0.6468(6) 0.8705(4) 0.7255(3) 0.075(2) Uani 1 1 d . . . . .
O5W O 0.7422(7) 0.7851(5) 0.6478(4) 0.094(3) Uani 1 1 d . . . . .
O1W O 0.4872(9) 0.4068(5) 0.7729(4) 0.129(4) Uani 1 1 d D . . . .
O10W O 0.0825(8) 0.7538(5) 0.7779(4) 0.100(3) Uani 1 1 d . . . . .
O9W O 0.3341(11) 0.2149(7) 0.8061(5) 0.134(4) Uani 1 1 d . . . . .
O8W O 0.8287(14) 0.7058(11) 0.1943(6) 0.202(7) Uani 1 1 d . . . . .
O7W O 0.7032(10) 0.2582(8) 0.1764(5) 0.150(5) Uani 1 1 d . . . . .
Mo1 Mo 0.65023(5) 0.17852(4) 0.76688(3) 0.02629(16) Uani 1 1 d . . . . .
Mo2 Mo 0.86911(5) 0.09266(4) 0.73541(3) 0.02139(15) Uani 1 1 d . . . . .
Mo4 Mo 0.63741(5) 0.64699(4) 0.75285(3) 0.02761(17) Uani 1 1 d . . . . .
Mo6 Mo 1.03961(5) 0.43388(4) 0.73799(3) 0.02394(16) Uani 1 1 d D . . . .
Mo3 Mo 1.04794(5) -0.04394(4) 0.74548(3) 0.02670(17) Uani 1 1 d . . . . .
Mo5 Mo 0.82509(6) 0.53698(5) 0.72193(3) 0.03288(18) Uani 1 1 d . . . . .
Co3 Co 0.97109(8) 0.63495(5) 0.06018(4) 0.0196(2) Uani 1 1 d . . . . .
Co1 Co 0.06188(7) 0.63400(5) 0.59094(4) 0.0185(2) Uani 1 1 d . . . . .
Co6 Co 0.46542(8) 0.89267(5) 0.56627(4) 0.0209(2) Uani 1 1 d . . . . .
Co5 Co 0.44263(8) 0.11035(6) 0.90752(4) 0.0246(2) Uani 1 1 d . . . . .
Co2 Co 0.93590(7) 0.86596(5) 0.41224(4) 0.0181(2) Uani 1 1 d . . . . .
Co4 Co 0.00791(8) 0.86217(5) 0.93314(4) 0.0199(2) Uani 1 1 d . . . . .
O1 O -0.0253(4) 0.5903(3) 0.5133(2) 0.0219(11) Uani 1 1 d . . . . .
O60 O 0.6607(5) 0.6711(4) 0.8235(3) 0.0466(15) Uani 1 1 d . . . . .
O36 O 0.4096(5) 0.2507(4) 0.6797(3) 0.0590(19) Uani 1 1 d . . . . .
O71 O 1.2896(4) 0.5243(3) 0.6632(2) 0.0336(13) Uani 1 1 d . . . . .
O11 O 1.0842(4) 0.5928(3) 0.0404(2) 0.0247(11) Uani 1 1 d . . . . .
O33 O 0.5827(4) 0.1326(3) 0.6766(2) 0.0276(12) Uani 1 1 d . . . . .
O41 O 0.9832(4) 0.1540(3) 0.8214(2) 0.0254(11) Uani 1 1 d . . . . .
O46 O 0.7707(5) 0.0269(4) 0.6751(2) 0.0457(15) Uani 1 1 d . . . . .
O67 O 0.8830(6) 0.6142(4) 0.6960(3) 0.062(2) Uani 1 1 d . . . . .
O19 O 0.4994(4) 0.1467(3) 0.9875(2) 0.0263(11) Uani 1 1 d . . . . .
O7 O 1.0255(4) 0.9130(3) 0.4892(2) 0.0235(11) Uani 1 1 d . . . . .
O57 O 0.5478(4) 0.6035(3) 0.6639(2) 0.0340(13) Uani 1 1 d . . . . .
O70 O 1.1374(4) 0.5070(3) 0.6944(2) 0.0296(12) Uani 1 1 d . . . . .
N13 N 0.1008(5) 0.9058(4) 1.0111(3) 0.0250(14) Uani 1 1 d . . . . .
H13A H 0.0754 0.8715 1.0300 0.038 Uiso 1 1 calc R U . . .
H13B H 0.0975 0.9555 1.0269 0.038 Uiso 1 1 calc R U . . .
H13C H 0.1719 0.9105 1.0121 0.038 Uiso 1 1 calc R U . . .
O5 O 0.8597(4) 0.7764(3) 0.4362(2) 0.0225(11) Uani 1 1 d . . . . .
O3 O 0.1396(4) 0.7270(3) 0.5708(2) 0.0237(11) Uani 1 1 d . . . . .
O15 O -0.0788(4) 0.7660(3) 0.9476(2) 0.0252(11) Uani 1 1 d . . . . .
O2 O -0.0353(4) 0.6211(3) 0.4337(2) 0.0308(12) Uani 1 1 d . . . . .
O9 O 1.0597(4) 0.7354(3) 0.0508(2) 0.0265(12) Uani 1 1 d . . . . .
O45 O 0.9581(4) 0.1617(3) 0.7135(2) 0.0383(14) Uani 1 1 d . . . . .
O12 O 1.2468(4) 0.6330(3) 0.0195(2) 0.0316(13) Uani 1 1 d . . . . .
O75 O 0.9523(4) 0.3494(3) 0.7479(2) 0.0363(14) Uani 1 1 d . . . . .
N6 N 0.8406(5) 0.8140(3) 0.3351(3) 0.0246(13) Uani 1 1 d . . . . .
H6A H 0.7917 0.7651 0.3322 0.037 Uiso 1 1 calc R U . . .
H6B H 0.8831 0.8065 0.3120 0.037 Uiso 1 1 calc R U . . .
H6C H 0.8031 0.8464 0.3256 0.037 Uiso 1 1 calc R U . . .
O21 O 0.5606(4) 0.9899(3) 0.5571(2) 0.0294(12) Uani 1 1 d . . . . .
O20 O 0.4835(4) 0.0999(3) 1.0604(2) 0.0334(13) Uani 1 1 d . . . . .
O42 O 1.0468(5) 0.1285(3) 0.9022(2) 0.0367(13) Uani 1 1 d . . . . .
O17 O 0.3481(4) 0.0120(3) 0.9163(2) 0.0319(12) Uani 1 1 d . . . . .
O14 O -0.2477(4) 0.8799(3) 0.9889(3) 0.0360(14) Uani 1 1 d . . . . .
O6 O 0.8643(4) 0.7373(3) 0.5133(2) 0.0312(13) Uani 1 1 d . . . . .
N12 N 0.8865(5) 0.5922(4) -0.0197(3) 0.0301(15) Uani 1 1 d . . . . .
H12A H 0.9053 0.6316 -0.0360 0.045 Uiso 1 1 calc R U . . .
H12B H 0.8129 0.5770 -0.0230 0.045 Uiso 1 1 calc R U . . .
H12C H 0.9029 0.5486 -0.0366 0.045 Uiso 1 1 calc R U . . .
N10 N 0.8572(5) 0.6814(4) 0.0775(3) 0.0301(15) Uani 1 1 d . . . . .
H10A H 0.8730 0.7316 0.0731 0.045 Uiso 1 1 calc R U . . .
H10B H 0.8566 0.6854 0.1130 0.045 Uiso 1 1 calc R U . . .
H10C H 0.7898 0.6486 0.0543 0.045 Uiso 1 1 calc R U . . .
N7 N 0.8276(5) 0.9202(3) 0.4305(3) 0.0266(14) Uani 1 1 d . . . . .
H7A H 0.7697 0.9053 0.4000 0.040 Uiso 1 1 calc R U . . .
H7B H 0.8614 0.9750 0.4417 0.040 Uiso 1 1 calc R U . . .
H7C H 0.8028 0.9049 0.4580 0.040 Uiso 1 1 calc R U . . .
N3 N -0.0464(5) 0.6877(4) 0.6083(3) 0.0298(15) Uani 1 1 d . . . . .
H3A H -0.0137 0.7296 0.6403 0.045 Uiso 1 1 calc R U . . .
H3B H -0.1056 0.6510 0.6122 0.045 Uiso 1 1 calc R U . . .
H3C H -0.0691 0.7070 0.5803 0.045 Uiso 1 1 calc R U . . .
O13 O -0.0961(4) 0.9112(3) 0.9579(2) 0.0245(11) Uani 1 1 d . . . . .
O48 O 1.1417(5) 0.0139(5) 0.8093(3) 0.0571(18) Uani 1 1 d . . . . .
O8 O 1.0433(4) 0.8877(3) 0.5709(2) 0.0312(12) Uani 1 1 d . . . . .
O49 O 0.9690(5) -0.1257(4) 0.7611(3) 0.0579(19) Uani 1 1 d . . . . .
C3 C 0.8990(6) 0.7860(4) 0.4883(3) 0.0208(15) Uani 1 1 d . . . . .
N5 N 1.0440(5) 0.8107(4) 0.3971(3) 0.0278(14) Uani 1 1 d . . . . .
H5A H 1.0566 0.7850 0.4227 0.042 Uiso 1 1 calc DR U . . .
H5B H 1.1085 0.8482 0.3989 0.042 Uiso 1 1 calc R U . . .
H5C H 1.0160 0.7737 0.3628 0.042 Uiso 1 1 calc R U . . .
N20 N 0.3250(5) 0.1608(4) 0.9135(3) 0.0330(16) Uani 1 1 d . . . . .
H20A H 0.2822 0.1524 0.8791 0.049 Uiso 1 1 calc R U . . .
H20B H 0.2823 0.1378 0.9331 0.049 Uiso 1 1 calc R U . . .
H20C H 0.3574 0.2151 0.9310 0.049 Uiso 1 1 calc R U . . .
C9 C 0.3688(6) 0.0111(4) 0.9674(4) 0.0261(17) Uani 1 1 d . . . . .
N2 N -0.0271(5) 0.5364(3) 0.6042(3) 0.0243(13) Uani 1 1 d . . . . .
H2A H -0.0960 0.5168 0.5803 0.036 Uiso 1 1 calc R U . . .
H2B H -0.0319 0.5494 0.6395 0.036 Uiso 1 1 calc R U . . .
H2C H 0.0054 0.4980 0.5990 0.036 Uiso 1 1 calc R U . . .
N1 N 0.1693(5) 0.5805(4) 0.5717(3) 0.0270(14) Uani 1 1 d . . . . .
H1A H 0.1516 0.5313 0.5776 0.041 Uiso 1 1 calc R U . . .
H1B H 0.1665 0.5736 0.5355 0.041 Uiso 1 1 calc R U . . .
H1C H 0.2386 0.6122 0.5932 0.041 Uiso 1 1 calc R U . . .
O40 O 0.7819(4) 0.1596(3) 0.7594(2) 0.0302(12) Uani 1 1 d . . . . .
N8 N 1.0238(4) 0.9595(3) 0.3944(3) 0.0213(13) Uani 1 1 d . . . . .
H8A H 0.9946 0.9998 0.4006 0.032 Uiso 1 1 calc R U . . .
H8B H 1.0228 0.9440 0.3583 0.032 Uiso 1 1 calc R U . . .
H8C H 1.0946 0.9779 0.4162 0.032 Uiso 1 1 calc R U . . .
C19 C 0.9794(6) 0.1122(4) 0.8570(3) 0.0250(16) Uani 1 1 d . . . . .
O34 O 0.4636(5) 0.1411(4) 0.6021(3) 0.0470(15) Uani 1 1 d . . . . .
O43 O 0.8059(4) 0.0242(3) 0.7893(2) 0.0267(11) Uani 1 1 d . . . . .
C1 C 0.0062(6) 0.6378(4) 0.4844(3) 0.0210(15) Uani 1 1 d . . . . .
O18 O 0.3222(4) -0.0464(3) 0.9834(3) 0.0358(14) Uani 1 1 d . . . . .
O55 O 0.5151(5) 0.7020(3) 0.7445(3) 0.0377(14) Uani 1 1 d . . . . .
N18 N 0.5425(5) 0.2130(4) 0.9040(3) 0.0338(16) Uani 1 1 d . . . . .
H18A H 0.5323 0.2123 0.8681 0.051 Uiso 1 1 calc R U . . .
H18B H 0.5272 0.2556 0.9233 0.051 Uiso 1 1 calc R U . . .
H18C H 0.6137 0.2183 0.9189 0.051 Uiso 1 1 calc R U . . .
C2 C 0.1037(6) 0.7195(4) 0.5189(3) 0.0222(16) Uani 1 1 d . . . . .
C4 C 0.9987(6) 0.8683(4) 0.5207(3) 0.0200(15) Uani 1 1 d . . . . .
O63 O 0.9208(5) 0.6242(3) 0.8070(3) 0.0396(14) Uani 1 1 d . . . . .
N4 N 0.1541(5) 0.6826(4) 0.6690(3) 0.0317(15) Uani 1 1 d . . . . .
H4A H 0.2035 0.7319 0.6733 0.047 Uiso 1 1 calc R U . . .
H4B H 0.1909 0.6494 0.6779 0.047 Uiso 1 1 calc R U . . .
H4C H 0.1101 0.6886 0.6915 0.047 Uiso 1 1 calc R U . . .
O4 O 0.1405(4) 0.7707(3) 0.4960(2) 0.0298(12) Uani 1 1 d . . . . .
O51 O 1.1455(4) 0.0199(3) 0.6983(2) 0.0272(12) Uani 1 1 d . . . . .
O50 O 0.9506(5) -0.1228(4) 0.6549(3) 0.0480(16) Uani 1 1 d D . . . .
N11 N 0.8965(5) 0.5312(3) 0.0724(3) 0.0272(14) Uani 1 1 d . . . . .
H11A H 0.8496 0.4953 0.0398 0.041 Uiso 1 1 calc R U . . .
H11B H 0.8577 0.5403 0.0971 0.041 Uiso 1 1 calc R U . . .
H11C H 0.9480 0.5105 0.0857 0.041 Uiso 1 1 calc R U . . .
O16 O -0.2358(4) 0.7208(3) 0.9722(2) 0.0346(13) Uani 1 1 d . . . . .
O76 O 0.9265(4) 0.3685(3) 0.6447(2) 0.0363(13) Uani 1 1 d D . . . .
O44 O 0.8606(5) -0.0131(3) 0.8652(3) 0.0440(15) Uani 1 1 d . . . . .
N24 N 0.4036(5) 0.8430(4) 0.4837(3) 0.0309(15) Uani 1 1 d . . . . .
H24A H 0.3310 0.8376 0.4737 0.046 Uiso 1 1 calc R U . . .
H24B H 0.4108 0.7934 0.4734 0.046 Uiso 1 1 calc R U . . .
H24C H 0.4412 0.8757 0.4668 0.046 Uiso 1 1 calc R U . . .
N23 N 0.3437(5) 0.9370(4) 0.5660(3) 0.0314(15) Uani 1 1 d . . . . .
H23A H 0.3422 0.9571 0.6014 0.047 Uiso 1 1 calc R U . . .
H23B H 0.2783 0.8969 0.5464 0.047 Uiso 1 1 calc R U . . .
H23C H 0.3546 0.9775 0.5502 0.047 Uiso 1 1 calc R U . . .
C12 C 0.6714(6) 0.9021(4) 0.5539(3) 0.0281(17) Uani 1 1 d . . . . .
O73 O 1.2818(4) 0.3683(3) 0.6703(3) 0.0391(15) Uani 1 1 d . . . . .
N9 N 1.0561(5) 0.6789(3) 0.1394(3) 0.0271(14) Uani 1 1 d . . . . .
H9A H 1.1117 0.6584 0.1450 0.041 Uiso 1 1 calc R U . . .
H9B H 1.0106 0.6644 0.1603 0.041 Uiso 1 1 calc R U . . .
H9C H 1.0850 0.7340 0.1491 0.041 Uiso 1 1 calc R U . . .
O22 O 0.7325(4) 1.0407(3) 0.5482(3) 0.0415(15) Uani 1 1 d . . . . .
N16 N -0.0922(5) 0.8166(4) 0.8564(3) 0.0352(16) Uani 1 1 d . . . . .
H16A H -0.1016 0.7630 0.8431 0.053 Uiso 1 1 calc R U . . .
H16B H -0.0620 0.8436 0.8345 0.053 Uiso 1 1 calc R U . . .
H16C H -0.1588 0.8222 0.8565 0.053 Uiso 1 1 calc R U . . .
O64 O 1.0175(5) 0.6230(4) 0.8905(3) 0.0478(16) Uani 1 1 d . . . . .
O37 O 0.6935(5) 0.2493(4) 0.8324(3) 0.0452(15) Uani 1 1 d . . . . .
C7 C -0.1712(6) 0.8629(4) 0.9712(3) 0.0237(16) Uani 1 1 d . . . . .
C26 C 0.8646(6) 0.5013(5) 0.8314(3) 0.0290(17) Uani 1 1 d . . . . .
N17 N 0.5613(5) 0.0612(4) 0.9036(3) 0.0376(17) Uani 1 1 d . . . . .
H17A H 0.5553 0.0372 0.8676 0.056 Uiso 1 1 calc R U . . .
H17B H 0.6286 0.1008 0.9196 0.056 Uiso 1 1 calc R U . . .
H17C H 0.5537 0.0234 0.9217 0.056 Uiso 1 1 calc R U . . .
O38 O 0.5718(5) 0.0904(4) 0.7761(3) 0.0515(17) Uani 1 1 d D . . . .
O65 O 0.7951(4) 0.4699(3) 0.7815(2) 0.0350(13) Uani 1 1 d D . . . .
C5 C 1.1525(6) 0.7322(4) 0.0398(3) 0.0255(16) Uani 1 1 d . . . . .
C20 C 0.8723(6) 0.0334(4) 0.8362(3) 0.0271(17) Uani 1 1 d . . . . .
C28 C 1.2129(6) 0.3973(4) 0.6836(4) 0.0321(19) Uani 1 1 d . . . . .
O69 O 0.9640(4) 0.5054(3) 0.7371(2) 0.0360(14) Uani 1 1 d . . . . .
O59 O 0.7387(5) 0.7255(4) 0.7445(3) 0.0535(17) Uani 1 1 d . . . . .
O66 O 0.8718(5) 0.4653(3) 0.8661(3) 0.0457(15) Uani 1 1 d . . . . .
O72 O 1.1315(4) 0.3629(3) 0.7032(3) 0.0352(14) Uani 1 1 d . . . . .
N14 N 0.1127(5) 0.8089(4) 0.9117(3) 0.0320(15) Uani 1 1 d . . . . .
H14A H 0.0956 0.7595 0.9173 0.048 Uiso 1 1 calc R U . . .
H14B H 0.1826 0.8403 0.9326 0.048 Uiso 1 1 calc R U . . .
H14C H 0.1081 0.8026 0.8754 0.048 Uiso 1 1 calc R U . . .
O10 O 1.2238(4) 0.7887(3) 0.0336(3) 0.0413(15) Uani 1 1 d . . . . .
O56 O 0.3975(5) 0.7369(4) 0.6862(3) 0.0519(17) Uani 1 1 d . . . . .
O52 O 1.2945(5) 0.0321(3) 0.6647(3) 0.0411(14) Uani 1 1 d . . . . .
O74 O 1.1388(5) 0.4774(4) 0.8015(3) 0.0473(16) Uani 1 1 d . . . . .
O39 O 0.7253(4) 0.2920(3) 0.7366(3) 0.0410(15) Uani 1 1 d D . . . .
C6 C 1.1643(6) 0.6461(4) 0.0322(3) 0.0239(16) Uani 1 1 d . . . . .
C24 C 0.4794(6) 0.6403(5) 0.6470(3) 0.0279(17) Uani 1 1 d . . . . .
N15 N 0.0829(5) 0.9609(4) 0.9164(3) 0.0294(15) Uani 1 1 d . . . . .
H15A H 0.1070 0.9469 0.8863 0.044 Uiso 1 1 calc R U . . .
H15B H 0.1415 0.9938 0.9459 0.044 Uiso 1 1 calc R U . . .
H15C H 0.0349 0.9875 0.9095 0.044 Uiso 1 1 calc R U . . .
O23 O 0.5884(4) 0.8525(3) 0.5635(2) 0.0289(12) Uani 1 1 d . . . . .
O53 O 1.1543(5) -0.1111(4) 0.7227(3) 0.056(2) Uani 1 1 d . . . . .
C23 C 0.4582(6) 0.6986(4) 0.6961(4) 0.0295(18) Uani 1 1 d . . . . .
O58 O 0.4325(5) 0.6291(4) 0.5973(3) 0.0425(15) Uani 1 1 d . . . . .
C25 C 0.9456(7) 0.5909(5) 0.8460(4) 0.0314(19) Uani 1 1 d . . . . .
N22 N 0.3799(5) 0.7922(4) 0.5777(3) 0.0324(16) Uani 1 1 d . . . . .
H22A H 0.3224 0.7626 0.5470 0.049 Uiso 1 1 calc R U . . .
H22B H 0.3536 0.8049 0.6072 0.049 Uiso 1 1 calc R U . . .
H22C H 0.4241 0.7626 0.5840 0.049 Uiso 1 1 calc R U . . .
O68 O 0.7598(5) 0.4497(4) 0.6639(3) 0.0518(17) Uani 1 1 d . . . . .
N21 N 0.5221(5) 0.9435(4) 0.6476(3) 0.0343(16) Uani 1 1 d . . . . .
H21A H 0.5736 0.9233 0.6616 0.052 Uiso 1 1 calc R U . . .
H21B H 0.4653 0.9324 0.6630 0.052 Uiso 1 1 calc R U . . .
H21C H 0.5532 0.9982 0.6556 0.052 Uiso 1 1 calc R U . . .
C11 C 0.6563(6) 0.9864(5) 0.5539(3) 0.0312(18) Uani 1 1 d . . . . .
O24 O 0.7518(4) 0.8862(3) 0.5438(3) 0.0424(15) Uani 1 1 d . . . . .
O47 O 0.9611(4) 0.0187(3) 0.7361(2) 0.0375(14) Uani 1 1 d . . . . .
C22 C 1.2274(7) -0.0849(5) 0.6975(4) 0.037(2) Uani 1 1 d . . . . .
O35 O 0.5158(5) 0.2217(4) 0.7472(3) 0.0410(14) Uani 1 1 d . . . . .
O62 O 0.6943(5) 0.5606(4) 0.7325(3) 0.0432(15) Uani 1 1 d . . . . .
N19 N 0.3812(5) 0.0659(4) 0.8264(3) 0.0413(18) Uani 1 1 d . . . . .
H19A H 0.3647 0.0111 0.8158 0.062 Uiso 1 1 calc R U . . .
H19B H 0.4319 0.0884 0.8101 0.062 Uiso 1 1 calc DR U . . .
H19C H 0.3189 0.0776 0.8159 0.062 Uiso 1 1 calc R U . . .
C27 C 1.2150(6) 0.4838(4) 0.6794(3) 0.0257(16) Uani 1 1 d . . . . .
O54 O 1.2916(5) -0.1188(4) 0.6824(3) 0.0539(18) Uani 1 1 d . . . . .
C18 C 0.4721(6) 0.2152(5) 0.6959(4) 0.035(2) Uani 1 1 d . . . . .
C10 C 0.4575(6) 0.0909(4) 1.0102(3) 0.0255(17) Uani 1 1 d . . . . .
C8 C -0.1644(6) 0.7744(4) 0.9633(3) 0.0261(17) Uani 1 1 d . . . . .
C17 C 0.5064(7) 0.1580(5) 0.6526(4) 0.0317(18) Uani 1 1 d . . . . .
O61 O 0.4819(5) 0.5396(4) 0.7464(3) 0.0459(15) Uani 1 1 d D . . . .
C21 C 1.2251(6) -0.0038(4) 0.6846(3) 0.0277(17) Uani 1 1 d . . . . .
Co8 Co 0.55620(8) 0.36824(6) 0.08505(4) 0.0242(2) Uani 1 1 d . . . . .
O31 O 0.4869(4) 0.3328(3) 0.0056(2) 0.0285(12) Uani 1 1 d . . . . .
O29 O 0.6465(4) 0.4657(3) 0.0733(2) 0.0312(12) Uani 1 1 d . . . . .
N31 N 0.4579(5) 0.2682(4) 0.0921(3) 0.0302(15) Uani 1 1 d . . . . .
H31A H 0.4002 0.2432 0.0610 0.045 Uiso 1 1 calc R U . . .
H31B H 0.4321 0.2810 0.1218 0.045 Uiso 1 1 calc R U . . .
H31C H 0.4963 0.2342 0.0968 0.045 Uiso 1 1 calc R U . . .
N29 N 0.4452(5) 0.4209(4) 0.0964(3) 0.0359(16) Uani 1 1 d . . . . .
H29A H 0.4670 0.4707 0.0915 0.054 Uiso 1 1 calc R U . . .
H29B H 0.4390 0.4265 0.1313 0.054 Uiso 1 1 calc R U . . .
H29C H 0.3787 0.3897 0.0716 0.054 Uiso 1 1 calc R U . . .
N30 N 0.6322(6) 0.4061(4) 0.1653(3) 0.0418(18) Uani 1 1 d . . . . .
H30A H 0.6617 0.3691 0.1740 0.063 Uiso 1 1 calc R U . . .
H30B H 0.5828 0.4118 0.1847 0.063 Uiso 1 1 calc R U . . .
H30C H 0.6869 0.4547 0.1740 0.063 Uiso 1 1 calc R U . . .
O32 O 0.4925(5) 0.3782(4) -0.0686(3) 0.0419(14) Uani 1 1 d . . . . .
O30 O 0.6544(4) 0.5263(3) 0.0051(3) 0.0390(14) Uani 1 1 d . . . . .
N32 N 0.6657(5) 0.3131(4) 0.0704(3) 0.0379(17) Uani 1 1 d . . . . .
H32A H 0.6290 0.2609 0.0486 0.057 Uiso 1 1 calc R U . . .
H32B H 0.7075 0.3135 0.1030 0.057 Uiso 1 1 calc R U . . .
H32C H 0.7102 0.3399 0.0531 0.057 Uiso 1 1 calc R U . . .
C16 C 0.5248(6) 0.3882(5) -0.0185(4) 0.0286(17) Uani 1 1 d . . . . .
C15 C 0.6158(6) 0.4684(4) 0.0231(4) 0.0302(18) Uani 1 1 d . . . . .
H50A H 0.878(3) -0.152(4) 0.650(3) 0.045 Uiso 1 1 d D U . . .
H50B H 0.976(6) -0.122(5) 0.624(2) 0.045 Uiso 1 1 d D U . . .
H76A H 0.960(3) 0.3478(19) 0.6194(10) 0.045 Uiso 1 1 d D U . . .
H76B H 0.860(3) 0.377(4) 0.6359(13) 0.045 Uiso 1 1 d D U . . .
H39A H 0.718(5) 0.3368(11) 0.760(3) 0.045 Uiso 1 1 d D U . . .
H39B H 0.792(3) 0.294(4) 0.731(3) 0.045 Uiso 1 1 d D U . . .
H61A H 0.512(3) 0.500(2) 0.753(2) 0.045 Uiso 1 1 d D U . . .
H61B H 0.429(5) 0.531(4) 0.7138(19) 0.045 Uiso 1 1 d D U . . .
Co7 Co 0.46022(8) 0.37547(5) 0.55263(4) 0.0216(2) Uani 1 1 d . . . . .
O25 O 0.5787(4) 0.3329(3) 0.5433(2) 0.0295(12) Uani 1 1 d . . . . .
O27 O 0.5599(4) 0.4769(3) 0.5510(2) 0.0296(12) Uani 1 1 d . . . . .
N27 N 0.3998(5) 0.3417(4) 0.4708(3) 0.0334(16) Uani 1 1 d . . . . .
H27A H 0.3341 0.3498 0.4621 0.050 Uiso 1 1 calc R U . . .
H27B H 0.3896 0.2882 0.4563 0.050 Uiso 1 1 calc R U . . .
H27C H 0.4482 0.3717 0.4565 0.050 Uiso 1 1 calc R U . . .
N25 N 0.5180(5) 0.4102(4) 0.6342(3) 0.0377(17) Uani 1 1 d . . . . .
H25A H 0.5727 0.3902 0.6438 0.057 Uiso 1 1 calc R U . . .
H25B H 0.4625 0.3910 0.6489 0.057 Uiso 1 1 calc R U . . .
H25C H 0.5452 0.4654 0.6474 0.057 Uiso 1 1 calc R U . . .
O26 O 0.7483(4) 0.3718(3) 0.5303(3) 0.0394(14) Uani 1 1 d . . . . .
C13 C 0.6660(6) 0.3863(5) 0.5395(3) 0.0276(17) Uani 1 1 d . . . . .
N26 N 0.3430(5) 0.4230(4) 0.5604(3) 0.0310(15) Uani 1 1 d . . . . .
H26A H 0.3389 0.4330 0.5958 0.046 Uiso 1 1 calc R U . . .
H26B H 0.2770 0.3875 0.5371 0.046 Uiso 1 1 calc R U . . .
H26C H 0.3592 0.4703 0.5518 0.046 Uiso 1 1 calc R U . . .
O28 O 0.7354(4) 0.5317(3) 0.5468(3) 0.0410(15) Uani 1 1 d . . . . .
N28 N 0.3716(5) 0.2698(4) 0.5563(3) 0.0318(15) Uani 1 1 d . . . . .
H28A H 0.3294 0.2376 0.5218 0.048 Uiso 1 1 calc R U . . .
H28B H 0.3271 0.2775 0.5783 0.048 Uiso 1 1 calc R U . . .
H28C H 0.4173 0.2454 0.5706 0.048 Uiso 1 1 calc R U . . .
C14 C 0.6558(6) 0.4735(4) 0.5469(3) 0.0296(18) 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 O38 1.697(5) . ?
Mo1 O37 1.706(6) . ?
Mo1 O40 1.853(4) . ?
Mo1 O35 2.098(5) . ?
Mo1 O33 2.147(5) . ?
Mo1 O39 2.338(5) . ?
Mo2 O46 1.694(6) . ?
Mo2 O45 1.700(5) . ?
Mo2 O40 1.924(4) . ?
Mo2 O47 1.993(5) . ?
Mo2 O43 2.158(5) . ?
Mo2 O41 2.198(5) . ?
Mo4 O60 1.687(6) . ?
Mo4 O59 1.703(5) . ?
Mo4 O62 1.881(5) . ?
Mo4 O55 2.070(5) . ?
Mo4 O57 2.163(6) . ?
Mo4 O61 2.286(6) . ?
Mo6 O74 1.697(6) . ?
Mo6 O75 1.702(5) . ?
Mo6 O69 1.798(5) . ?
Mo6 O72 2.114(5) . ?
Mo6 O70 2.185(5) . ?
Mo6 O76 2.339(6) . ?
Mo3 O49 1.696(6) . ?
Mo3 O48 1.699(7) . ?
Mo3 O47 1.800(5) . ?
Mo3 O53 2.124(5) . ?
Mo3 O51 2.170(5) . ?
Mo3 O50 2.277(6) . ?
Mo5 O67 1.699(6) . ?
Mo5 O68 1.723(6) . ?
Mo5 O62 1.896(5) . ?
Mo5 O69 2.010(5) . ?
Mo5 O65 2.156(5) . ?
Mo5 O63 2.208(6) . ?
Co3 O11 1.911(5) . ?
Co3 O9 1.917(5) . ?
Co3 N11 1.940(5) . ?
Co3 N9 1.941(6) . ?
Co3 N10 1.943(5) . ?
Co3 N12 1.955(6) . ?
Co1 O3 1.905(4) . ?
Co1 O1 1.914(5) . ?
Co1 N2 1.926(5) . ?
Co1 N4 1.942(6) . ?
Co1 N3 1.955(5) . ?
Co1 N1 1.956(5) . ?
Co6 O21 1.903(5) . ?
Co6 O23 1.914(4) . ?
Co6 N22 1.926(6) . ?
Co6 N23 1.937(5) . ?
Co6 N21 1.943(7) . ?
Co6 N24 1.970(6) . ?
Co5 O19 1.901(5) . ?
Co5 O17 1.908(5) . ?
Co5 N19 1.932(7) . ?
Co5 N18 1.938(6) . ?
Co5 N17 1.964(6) . ?
Co5 N20 1.973(6) . ?
Co2 O5 1.910(4) . ?
Co2 O7 1.910(5) . ?
Co2 N8 1.927(5) . ?
Co2 N6 1.940(6) . ?
Co2 N5 1.957(5) . ?
Co2 N7 1.967(5) . ?
Co4 O15 1.911(5) . ?
Co4 O13 1.913(4) . ?
Co4 N15 1.926(5) . ?
Co4 N14 1.939(5) . ?
Co4 N13 1.943(6) . ?
Co4 N16 1.949(7) . ?
O1 C1 1.272(8) . ?
O36 C18 1.217(9) . ?
O71 C27 1.229(8) . ?
O11 C6 1.273(8) . ?
O33 C17 1.295(9) . ?
O41 C19 1.292(8) . ?
O19 C10 1.296(8) . ?
O7 C4 1.278(8) . ?
O57 C24 1.298(8) . ?
O70 C27 1.271(8) . ?
O5 C3 1.271(8) . ?
O3 C2 1.269(9) . ?
O15 C8 1.278(8) . ?
O2 C1 1.222(8) . ?
O9 C5 1.291(8) . ?
O12 C6 1.235(8) . ?
O21 C11 1.268(9) . ?
O20 C10 1.213(9) . ?
O42 C19 1.211(9) . ?
O17 C9 1.279(9) . ?
O14 C7 1.240(8) . ?
O6 C3 1.221(8) . ?
O13 C7 1.256(8) . ?
O8 C4 1.211(9) . ?
C3 C4 1.553(9) . ?
C9 O18 1.225(8) . ?
C9 C10 1.535(11) . ?
C19 C20 1.551(10) . ?
O34 C17 1.218(10) . ?
O43 C20 1.266(9) . ?
C1 C2 1.543(10) . ?
O55 C23 1.278(10) . ?
C2 O4 1.223(8) . ?
O63 C25 1.298(9) . ?
O51 C21 1.288(8) . ?
O16 C8 1.217(8) . ?
O44 C20 1.222(8) . ?
C12 O24 1.205(8) . ?
C12 O23 1.282(8) . ?
C12 C11 1.552(10) . ?
O73 C28 1.206(8) . ?
O22 C11 1.223(8) . ?
O64 C25 1.203(10) . ?
C7 C8 1.558(9) . ?
C26 O66 1.205(9) . ?
C26 O65 1.287(9) . ?
C26 C25 1.541(10) . ?
C5 O10 1.216(8) . ?
C5 C6 1.539(9) . ?
C28 O72 1.306(8) . ?
C28 C27 1.548(10) . ?
O56 C23 1.195(9) . ?
O52 C21 1.209(8) . ?
C24 O58 1.229(9) . ?
C24 C23 1.540(11) . ?
O53 C22 1.279(9) . ?
C22 O54 1.217(9) . ?
C22 C21 1.549(11) . ?
O35 C18 1.275(10) . ?
C18 C17 1.532(11) . ?
Co8 O31 1.908(5) . ?
Co8 O29 1.911(5) . ?
Co8 N31 1.933(5) . ?
Co8 N30 1.940(7) . ?
Co8 N29 1.942(6) . ?
Co8 N32 1.970(6) . ?
O31 C16 1.303(9) . ?
O29 C15 1.274(9) . ?
O32 C16 1.211(9) . ?
O30 C15 1.233(9) . ?
C16 C15 1.541(10) . ?
Co7 O27 1.901(5) . ?
Co7 O25 1.909(4) . ?
Co7 N28 1.928(5) . ?
Co7 N25 1.939(7) . ?
Co7 N26 1.942(5) . ?
Co7 N27 1.949(7) . ?
O25 C13 1.285(8) . ?
O27 C14 1.275(8) . ?
O26 C13 1.210(8) . ?
C13 C14 1.552(10) . ?
O28 C14 1.231(8) . ?

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
O38 Mo1 O37 103.4(3) . . ?
O38 Mo1 O40 104.0(3) . . ?
O37 Mo1 O40 102.5(2) . . ?
O38 Mo1 O35 95.4(3) . . ?
O37 Mo1 O35 88.1(2) . . ?
O40 Mo1 O35 154.8(2) . . ?
O38 Mo1 O33 93.4(3) . . ?
O37 Mo1 O33 156.4(2) . . ?
O40 Mo1 O33 89.2(2) . . ?
O35 Mo1 O33 73.6(2) . . ?
O38 Mo1 O39 167.4(3) . . ?
O37 Mo1 O39 85.4(3) . . ?
O40 Mo1 O39 82.4(2) . . ?
O35 Mo1 O39 75.7(2) . . ?
O33 Mo1 O39 75.7(2) . . ?
O46 Mo2 O45 104.4(3) . . ?
O46 Mo2 O40 97.5(3) . . ?
O45 Mo2 O40 98.1(2) . . ?
O46 Mo2 O47 93.3(3) . . ?
O45 Mo2 O47 94.7(2) . . ?
O40 Mo2 O47 160.7(2) . . ?
O46 Mo2 O43 95.0(2) . . ?
O45 Mo2 O43 159.9(2) . . ?
O40 Mo2 O43 84.40(19) . . ?
O47 Mo2 O43 78.7(2) . . ?
O46 Mo2 O41 166.7(2) . . ?
O45 Mo2 O41 88.1(2) . . ?
O40 Mo2 O41 85.0(2) . . ?
O47 Mo2 O41 81.0(2) . . ?
O43 Mo2 O41 72.13(18) . . ?
O60 Mo4 O59 103.8(3) . . ?
O60 Mo4 O62 105.6(3) . . ?
O59 Mo4 O62 99.3(3) . . ?
O60 Mo4 O55 92.5(2) . . ?
O59 Mo4 O55 94.9(3) . . ?
O62 Mo4 O55 153.5(3) . . ?
O60 Mo4 O57 160.0(2) . . ?
O59 Mo4 O57 92.0(3) . . ?
O62 Mo4 O57 83.4(2) . . ?
O55 Mo4 O57 73.8(2) . . ?
O60 Mo4 O61 86.6(3) . . ?
O59 Mo4 O61 168.5(3) . . ?
O62 Mo4 O61 82.3(2) . . ?
O55 Mo4 O61 79.5(2) . . ?
O57 Mo4 O61 76.8(2) . . ?
O74 Mo6 O75 101.7(3) . . ?
O74 Mo6 O69 103.4(3) . . ?
O75 Mo6 O69 105.9(2) . . ?
O74 Mo6 O72 93.3(3) . . ?
O75 Mo6 O72 91.2(2) . . ?
O69 Mo6 O72 152.8(2) . . ?
O74 Mo6 O70 95.1(3) . . ?
O75 Mo6 O70 158.2(2) . . ?
O69 Mo6 O70 83.3(2) . . ?
O72 Mo6 O70 73.87(18) . . ?
O74 Mo6 O76 170.5(2) . . ?
O75 Mo6 O76 81.7(2) . . ?
O69 Mo6 O76 83.9(2) . . ?
O72 Mo6 O76 77.7(2) . . ?
O70 Mo6 O76 79.7(2) . . ?
O49 Mo3 O48 101.8(3) . . ?
O49 Mo3 O47 105.9(3) . . ?
O48 Mo3 O47 101.5(3) . . ?
O49 Mo3 O53 90.1(3) . . ?
O48 Mo3 O53 93.2(3) . . ?
O47 Mo3 O53 155.4(2) . . ?
O49 Mo3 O51 157.3(3) . . ?
O48 Mo3 O51 94.3(3) . . ?
O47 Mo3 O51 86.2(2) . . ?
O53 Mo3 O51 72.97(19) . . ?
O49 Mo3 O50 83.3(3) . . ?
O48 Mo3 O50 169.6(2) . . ?
O47 Mo3 O50 85.6(3) . . ?
O53 Mo3 O50 77.6(3) . . ?
O51 Mo3 O50 78.4(2) . . ?
O67 Mo5 O68 105.3(3) . . ?
O67 Mo5 O62 100.5(3) . . ?
O68 Mo5 O62 98.0(3) . . ?
O67 Mo5 O69 94.7(3) . . ?
O68 Mo5 O69 90.7(2) . . ?
O62 Mo5 O69 159.8(2) . . ?
O67 Mo5 O65 159.8(3) . . ?
O68 Mo5 O65 93.8(3) . . ?
O62 Mo5 O65 83.0(2) . . ?
O69 Mo5 O65 78.2(2) . . ?
O67 Mo5 O63 87.1(3) . . ?
O68 Mo5 O63 164.3(3) . . ?
O62 Mo5 O63 89.0(2) . . ?
O69 Mo5 O63 78.5(2) . . ?
O65 Mo5 O63 73.0(2) . . ?
O11 Co3 O9 84.89(19) . . ?
O11 Co3 N11 89.8(2) . . ?
O9 Co3 N11 173.8(2) . . ?
O11 Co3 N9 91.7(2) . . ?
O9 Co3 N9 87.6(2) . . ?
N11 Co3 N9 89.4(3) . . ?
O11 Co3 N10 176.8(2) . . ?
O9 Co3 N10 92.5(2) . . ?
N11 Co3 N10 92.9(2) . . ?
N9 Co3 N10 89.9(3) . . ?
O11 Co3 N12 88.3(2) . . ?
O9 Co3 N12 91.6(2) . . ?
N11 Co3 N12 91.5(3) . . ?
N9 Co3 N12 179.2(3) . . ?
N10 Co3 N12 90.0(3) . . ?
O3 Co1 O1 85.4(2) . . ?
O3 Co1 N2 174.4(2) . . ?
O1 Co1 N2 89.2(2) . . ?
O3 Co1 N4 92.1(2) . . ?
O1 Co1 N4 177.5(2) . . ?
N2 Co1 N4 93.3(3) . . ?
O3 Co1 N3 89.6(2) . . ?
O1 Co1 N3 89.5(2) . . ?
N2 Co1 N3 89.4(2) . . ?
N4 Co1 N3 90.5(3) . . ?
O3 Co1 N1 89.7(2) . . ?
O1 Co1 N1 89.3(2) . . ?
N2 Co1 N1 91.3(2) . . ?
N4 Co1 N1 90.7(3) . . ?
N3 Co1 N1 178.6(3) . . ?
O21 Co6 O23 85.2(2) . . ?
O21 Co6 N22 175.4(2) . . ?
O23 Co6 N22 90.4(2) . . ?
O21 Co6 N23 91.8(2) . . ?
O23 Co6 N23 176.5(2) . . ?
N22 Co6 N23 92.6(3) . . ?
O21 Co6 N21 89.3(3) . . ?
O23 Co6 N21 92.4(3) . . ?
N22 Co6 N21 89.3(3) . . ?
N23 Co6 N21 89.3(3) . . ?
O21 Co6 N24 90.6(2) . . ?
O23 Co6 N24 89.7(2) . . ?
N22 Co6 N24 91.0(3) . . ?
N23 Co6 N24 88.5(3) . . ?
N21 Co6 N24 177.8(3) . . ?
O19 Co5 O17 85.7(2) . . ?
O19 Co5 N19 176.2(3) . . ?
O17 Co5 N19 90.7(3) . . ?
O19 Co5 N18 90.5(2) . . ?
O17 Co5 N18 176.2(3) . . ?
N19 Co5 N18 93.1(3) . . ?
O19 Co5 N17 88.6(3) . . ?
O17 Co5 N17 90.2(2) . . ?
N19 Co5 N17 90.1(3) . . ?
N18 Co5 N17 89.8(3) . . ?
O19 Co5 N20 90.0(2) . . ?
O17 Co5 N20 89.8(2) . . ?
N19 Co5 N20 91.3(3) . . ?
N18 Co5 N20 90.1(3) . . ?
N17 Co5 N20 178.6(3) . . ?
O5 Co2 O7 84.8(2) . . ?
O5 Co2 N8 174.7(2) . . ?
O7 Co2 N8 90.1(2) . . ?
O5 Co2 N6 92.5(2) . . ?
O7 Co2 N6 177.3(2) . . ?
N8 Co2 N6 92.6(3) . . ?
O5 Co2 N5 89.3(2) . . ?
O7 Co2 N5 88.3(2) . . ?
N8 Co2 N5 89.1(2) . . ?
N6 Co2 N5 91.8(3) . . ?
O5 Co2 N7 88.9(2) . . ?
O7 Co2 N7 89.8(2) . . ?
N8 Co2 N7 92.6(2) . . ?
N6 Co2 N7 89.9(3) . . ?
N5 Co2 N7 177.5(3) . . ?
O15 Co4 O13 85.28(19) . . ?
O15 Co4 N15 174.9(2) . . ?
O13 Co4 N15 90.5(2) . . ?
O15 Co4 N14 91.8(2) . . ?
O13 Co4 N14 176.3(2) . . ?
N15 Co4 N14 92.5(3) . . ?
O15 Co4 N13 90.5(2) . . ?
O13 Co4 N13 87.4(2) . . ?
N15 Co4 N13 92.2(3) . . ?
N14 Co4 N13 90.5(3) . . ?
O15 Co4 N16 87.2(2) . . ?
O13 Co4 N16 90.4(3) . . ?
N15 Co4 N16 89.9(3) . . ?
N14 Co4 N16 91.6(3) . . ?
N13 Co4 N16 177.0(2) . . ?
C1 O1 Co1 112.9(5) . . ?
C6 O11 Co3 113.5(4) . . ?
C17 O33 Mo1 119.1(5) . . ?
C19 O41 Mo2 117.8(4) . . ?
C10 O19 Co5 112.8(5) . . ?
C4 O7 Co2 114.3(5) . . ?
C24 O57 Mo4 117.1(5) . . ?
C27 O70 Mo6 116.9(4) . . ?
C3 O5 Co2 113.6(4) . . ?
C2 O3 Co1 113.1(4) . . ?
C8 O15 Co4 113.2(4) . . ?
C5 O9 Co3 113.4(4) . . ?
C11 O21 Co6 113.3(4) . . ?
C9 O17 Co5 112.8(5) . . ?
C7 O13 Co4 113.4(4) . . ?
O6 C3 O5 125.6(7) . . ?
O6 C3 C4 120.0(7) . . ?
O5 C3 C4 114.4(6) . . ?
O18 C9 O17 125.1(8) . . ?
O18 C9 C10 120.4(8) . . ?
O17 C9 C10 114.5(6) . . ?
Mo1 O40 Mo2 154.7(3) . . ?
O42 C19 O41 127.8(7) . . ?
O42 C19 C20 120.0(7) . . ?
O41 C19 C20 112.2(6) . . ?
C20 O43 Mo2 118.6(4) . . ?
O2 C1 O1 124.0(7) . . ?
O2 C1 C2 121.9(6) . . ?
O1 C1 C2 114.1(6) . . ?
C23 O55 Mo4 121.8(5) . . ?
O4 C2 O3 125.1(7) . . ?
O4 C2 C1 120.3(7) . . ?
O3 C2 C1 114.5(6) . . ?
O8 C4 O7 124.7(7) . . ?
O8 C4 C3 122.4(6) . . ?
O7 C4 C3 112.9(6) . . ?
C25 O63 Mo5 116.0(5) . . ?
C21 O51 Mo3 119.1(4) . . ?
O24 C12 O23 125.3(7) . . ?
O24 C12 C11 121.8(7) . . ?
O23 C12 C11 112.8(6) . . ?
O14 C7 O13 125.9(7) . . ?
O14 C7 C8 119.5(6) . . ?
O13 C7 C8 114.6(6) . . ?
O66 C26 O65 124.9(7) . . ?
O66 C26 C25 118.8(8) . . ?
O65 C26 C25 116.3(7) . . ?
C26 O65 Mo5 116.9(5) . . ?
O10 C5 O9 125.5(6) . . ?
O10 C5 C6 121.2(6) . . ?
O9 C5 C6 113.3(6) . . ?
O44 C20 O43 126.9(7) . . ?
O44 C20 C19 118.6(7) . . ?
O43 C20 C19 114.5(6) . . ?
O73 C28 O72 126.3(7) . . ?
O73 C28 C27 121.3(6) . . ?
O72 C28 C27 112.4(6) . . ?
Mo6 O69 Mo5 154.8(3) . . ?
C28 O72 Mo6 119.6(4) . . ?
O12 C6 O11 124.8(6) . . ?
O12 C6 C5 120.4(6) . . ?
O11 C6 C5 114.8(6) . . ?
O58 C24 O57 124.6(8) . . ?
O58 C24 C23 122.2(7) . . ?
O57 C24 C23 113.1(7) . . ?
C12 O23 Co6 113.4(4) . . ?
C22 O53 Mo3 121.3(5) . . ?
O56 C23 O55 127.5(8) . . ?
O56 C23 C24 119.7(8) . . ?
O55 C23 C24 112.6(6) . . ?
O64 C25 O63 127.8(8) . . ?
O64 C25 C26 120.4(7) . . ?
O63 C25 C26 111.7(8) . . ?
O22 C11 O21 126.1(7) . . ?
O22 C11 C12 119.1(7) . . ?
O21 C11 C12 114.7(6) . . ?
Mo3 O47 Mo2 173.4(4) . . ?
O54 C22 O53 126.5(8) . . ?
O54 C22 C21 120.5(7) . . ?
O53 C22 C21 113.0(6) . . ?
C18 O35 Mo1 119.5(5) . . ?
Mo4 O62 Mo5 143.7(3) . . ?
O71 C27 O70 125.8(7) . . ?
O71 C27 C28 119.2(6) . . ?
O70 C27 C28 115.0(6) . . ?
O36 C18 O35 126.2(8) . . ?
O36 C18 C17 119.3(9) . . ?
O35 C18 C17 114.4(6) . . ?
O20 C10 O19 124.1(7) . . ?
O20 C10 C9 122.0(7) . . ?
O19 C10 C9 113.9(7) . . ?
O16 C8 O15 125.8(7) . . ?
O16 C8 C7 120.7(6) . . ?
O15 C8 C7 113.4(5) . . ?
O34 C17 O33 127.2(7) . . ?
O34 C17 C18 121.0(7) . . ?
O33 C17 C18 111.8(7) . . ?
O52 C21 O51 126.0(7) . . ?
O52 C21 C22 121.0(7) . . ?
O51 C21 C22 113.0(6) . . ?
O31 Co8 O29 85.2(2) . . ?
O31 Co8 N31 91.1(3) . . ?
O29 Co8 N31 176.2(3) . . ?
O31 Co8 N30 177.8(2) . . ?
O29 Co8 N30 93.0(3) . . ?
N31 Co8 N30 90.6(3) . . ?
O31 Co8 N29 89.1(3) . . ?
O29 Co8 N29 89.4(2) . . ?
N31 Co8 N29 89.4(3) . . ?
N30 Co8 N29 92.2(3) . . ?
O31 Co8 N32 88.7(3) . . ?
O29 Co8 N32 90.6(2) . . ?
N31 Co8 N32 90.5(3) . . ?
N30 Co8 N32 90.0(3) . . ?
N29 Co8 N32 177.8(3) . . ?
C16 O31 Co8 113.1(5) . . ?
C15 O29 Co8 113.4(5) . . ?
O32 C16 O31 123.8(7) . . ?
O32 C16 C15 122.8(7) . . ?
O31 C16 C15 113.4(7) . . ?
O30 C15 O29 126.8(7) . . ?
O30 C15 C16 118.8(8) . . ?
O29 C15 C16 114.4(6) . . ?
O27 Co7 O25 85.39(19) . . ?
O27 Co7 N28 174.6(2) . . ?
O25 Co7 N28 89.6(2) . . ?
O27 Co7 N25 90.1(3) . . ?
O25 Co7 N25 91.8(3) . . ?
N28 Co7 N25 88.0(3) . . ?
O27 Co7 N26 91.9(2) . . ?
O25 Co7 N26 177.1(2) . . ?
N28 Co7 N26 93.1(3) . . ?
N25 Co7 N26 89.4(3) . . ?
O27 Co7 N27 89.8(3) . . ?
O25 Co7 N27 89.4(2) . . ?
N28 Co7 N27 92.2(3) . . ?
N25 Co7 N27 178.8(3) . . ?
N26 Co7 N27 89.4(3) . . ?
C13 O25 Co7 113.5(4) . . ?
C14 O27 Co7 113.4(4) . . ?
O26 C13 O25 124.9(7) . . ?
O26 C13 C14 121.9(7) . . ?
O25 C13 C14 113.1(6) . . ?
O28 C14 O27 125.6(7) . . ?
O28 C14 C13 120.1(6) . . ?
O27 C14 C13 114.3(6) . . ?

_refine_diff_density_max         5.163
_refine_diff_density_min         -2.196
_refine_diff_density_rms         0.168

