#------------------------------------------------------------------------------
#$Date: 2021-11-06 22:31:12 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270480 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061012.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7061012
loop_
_publ_author_name
'Kuzman, Dino'
'Damjanović, Vladimir'
'Stilinović, Vladimir'
'Cindrić, Marina'
'Vrdoljak, Višnja'
_publ_section_title
;
 The role of mono- and dicarboxylic acids in the building of oxomolybdates
 containing {MoO4}, {Mo2O5}, {Mo2O6}, {Mo3O8}, {Mo5O17}, {Mo5O18},
 {Mo8O26}, and {SiMo12O40} units
;
_journal_issue                   42
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19764
_journal_page_last               19774
_journal_paper_doi               10.1039/D1NJ03280A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'Mo8 O26, 4(C2 H12 Co N4 O4), 12(H2 O)'
_chemical_formula_sum            'C8 H72 Co4 Mo8 N16 O54'
_chemical_formula_weight         2260.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-09-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-09-14 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                93.0160(10)
_cell_angle_beta                 107.3180(10)
_cell_angle_gamma                103.2230(10)
_cell_formula_units_Z            1
_cell_length_a                   8.51130(10)
_cell_length_b                   13.7625(2)
_cell_length_c                   13.9561(2)
_cell_measurement_reflns_used    29528
_cell_measurement_temperature    169.98(10)
_cell_measurement_theta_max      76.9400
_cell_measurement_theta_min      4.3940
_cell_volume                     1506.42(4)
_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)'
_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_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_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_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.491
_exptl_crystal_description       plate
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.453
_exptl_crystal_size_mid          0.277
_exptl_crystal_size_min          0.058
_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_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0613
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5424
_reflns_number_total             6014
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj03280a2.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 7061007--7061013.cif.'
_cod_database_code               7061012
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Mo8 Co4 C8 N16 O52'
_chemical_oxdiff_usercomment     kapilara
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.352
_shelx_estimated_absorpt_t_min   0.035
_diffrn_oxdiff_digest_frames
;
01391db3b9ec5e3dc1c8c3147682869fff08562085c
;
_diffrn_oxdiff_digest_hkl
;
019ff60b95250cd385e72f809ab7fbbdb1f141
;
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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)
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 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
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_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_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) . . . . ?
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
