#------------------------------------------------------------------------------
#$Date: 2026-03-05 13:49:12 +0100 (Thu 05 de Mar de 2026) $
#$Revision: 304909 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/01/7720101.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_7720101
loop_
_publ_author_name
'Kuzman, D.'
'Damjanović, V'
'Toplak, J.'
'Medak, G.'
'Halasz, I.'
'Hrenar, T.'
'Cindrić, M'
'Vrdoljak, V.'
_publ_section_title
;
 Synthesis, structural characterization and properties of a series of
 heteropolyoxomolybdates:
 [AlMo₆(OH)₆O₁₈]³⁻,
 [GeMo₁₂O₄₀]⁴⁻,
 [GeMo₆O₂₂(Hmal)₃]⁷⁻,
 [SiMo₁₂O₄₀]⁴⁻, and
 [TeMo₆O₂₄]⁶.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3442
_journal_page_last               3453
_journal_paper_doi               10.1039/d5dt03064a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'Al H6 Mo6 O24, 3(C2 H12 Co N4 O4), 7(H2 O)'
_chemical_formula_sum            'C6 H56 Al Co3 Mo6 N12 O43'
_chemical_formula_weight         1764.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-06-17
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-12-10 deposited with the CCDC.	2026-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.860(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.3274(8)
_cell_length_b                   10.0879(4)
_cell_length_c                   20.9583(9)
_cell_measurement_reflns_used    10273
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.1940
_cell_measurement_theta_min      4.0590
_cell_volume                     4636.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 41.92a 64-bit (release 05-12-2020))'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00 -10.00   0.50    0.80    --  -48.02  97.00-127.00  134
  2  ω     -5.00  21.00   0.50    0.80    --  -48.02  97.00-127.00   52
  3  ω     17.00  47.00   0.50    0.80    --   48.02 -97.00 125.00   60
  4  ω    -80.00 -44.00   0.50    3.00    --  -91.75  97.00-127.00   72
  5  ω   -149.00 -93.00   0.50    3.00    --  -91.75 -97.00 125.00  112
  6  ω     51.00  99.00   0.50    3.00    --  107.54 -97.00 125.00   96
  7  ω   -120.00 -74.00   0.50    0.80    --  -48.02-125.00 -90.00   92
  8  ω    -24.00  11.00   0.50    0.80    --  -48.02  19.00 -30.00   70
  9  ω   -120.00 -73.00   0.50    0.80    --  -48.02-125.00-150.00   94
 10  ω   -116.00 -89.00   0.50    0.80    --  -48.02-125.00 -60.00   54
 11  ω    -63.00 -19.00   0.50    3.00    --  -91.75  57.00-180.00   88
 12  ω    -57.00 -31.00   0.50    3.00    --  -91.75  57.00   0.00   52
 13  ω    -76.00 -23.00   0.50    3.00    --  -91.75 125.00 150.00  106
 14  ω   -160.00-100.00   0.50    3.00    --  -91.75 -99.00-180.00  120
 15  ω    -63.00 -29.00   0.50    3.00    --  -91.75  57.00  60.00   68
 16  ω     35.00  62.00   0.50    3.00    --  107.54 -57.00  30.00   54
 17  ω     35.00  60.00   0.50    3.00    --  107.54 -57.00-150.00   50
 18  ω     75.00 104.00   0.50    3.00    --  107.54-125.00-150.00   58
 19  ω     38.00  64.00   0.50    3.00    --  107.54 -57.00 -30.00   52
 20  ω     36.00  65.00   0.50    3.00    --  107.54 -57.00 150.00   58
 21  ω     35.00  66.00   0.50    3.00    --  107.54 -57.00 -90.00   62
 22  ω     48.00  74.00   0.50    3.00    --  107.54-125.00-150.00   52
 23  ω     95.00 138.00   0.50    3.00    --  107.54 125.00   0.00   86
 24  ω     35.00  65.00   0.50    3.00    --  107.54 -57.00  90.00   60
 25  ω     64.00  92.00   0.50    3.00    --  107.54 -99.00 -60.00   56
 26  ω     35.00  97.00   0.50    3.00    --  107.54 -77.00 -30.00  124
 27  ω    153.00 178.00   0.50    3.00    --  107.54 125.00   0.00   50
 28  ω    114.00 158.00   0.50    3.00    --  107.54  97.00-127.00   88
;
_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      -0.0196561000
_diffrn_orient_matrix_UB_12      -0.1430620000
_diffrn_orient_matrix_UB_13      0.0115153000
_diffrn_orient_matrix_UB_21      -0.0457579000
_diffrn_orient_matrix_UB_22      0.0037092000
_diffrn_orient_matrix_UB_23      -0.0649400000
_diffrn_orient_matrix_UB_31      0.0495754000
_diffrn_orient_matrix_UB_32      -0.0531544000
_diffrn_orient_matrix_UB_33      -0.0354016000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16123
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.991
_diffrn_reflns_theta_min         4.032
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    22.411
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_correction_T_min  0.221
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.524
_exptl_crystal_description       plate
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.456
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0387
_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)+(0.0576P)²+31.7000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1064
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4131
_reflns_number_total             4589
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt03064a2.cif
_cod_data_source_block           exp_1909
_cod_depositor_comments
'Adding full bibliography for 7720101--7720111.cif.'
_cod_database_code               7720101
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Co3 Mo6 Al C6 N12 O43 '
_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.
;
_cell_oxdiff_angle_alpha         89.958(2)
_cell_oxdiff_angle_beta          100.848(3)
_cell_oxdiff_angle_gamma         90.045(2)
_cell_oxdiff_length_a            22.3228(7)
_cell_oxdiff_length_b            10.0913(2)
_cell_oxdiff_length_c            20.9546(6)
_cell_oxdiff_measurement_reflns_used 10272
_cell_oxdiff_volume              4636.0(2)
_shelx_estimated_absorpt_t_max   0.553
_shelx_estimated_absorpt_t_min   0.213
_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) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O20A) = Uanis(O20B)
3. Others
 Sof(O20B)=Sof(H20C)=Sof(H20D)=1-FVAR(1)
 Sof(O20A)=Sof(H20A)=Sof(H20B)=FVAR(1)
4.a Free rotating group:
 O21(H21A,H21B), O19(H19A,H19B), O20A(H20A,H20B), O20B(H20C,H20D)
4.b Ternary CH refined with riding coordinates:
 O11(H11), O12(H12), O4(H4)
4.c Idealised Me refined as rotating group:
 N3(H3A,H3B,H3C), N5(H5A,H5B,H5C), N4(H4A,H4B,H4C), N6(H6A,H6B,H6C), N1(H1A,
 H1B,H1C), N2(H2A,H2B,H2C)
;
_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 2.048
_oxdiff_exptl_absorpt_empirical_full_min 0.457
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.27256(2) 0.78320(4) 0.34729(2) 0.01919(12) Uani 1 1 d . . . . .
Mo2 Mo 0.38976(2) 0.74067(4) 0.46832(2) 0.02070(12) Uani 1 1 d . . . . .
Mo1 Mo 0.36692(2) 0.71659(4) 0.61960(2) 0.02083(12) Uani 1 1 d . . . . .
Co2 Co 0.34358(4) 0.25739(8) 0.38268(4) 0.01973(19) Uani 1 1 d . . . . .
Co1 Co 0.500000 0.31447(13) 0.750000 0.0327(3) Uani 1 2 d S T P . .
Al1 Al 0.250000 0.750000 0.500000 0.0157(4) Uani 1 2 d S . P . .
O11 O 0.17443(14) 0.6641(3) 0.47135(15) 0.0182(7) Uani 1 1 d . . . . .
H11 H 0.174455 0.567194 0.467905 0.027 Uiso 1 1 calc R U . . .
O12 O 0.20763(14) 0.8426(3) 0.55744(15) 0.0174(6) Uani 1 1 d . . . . .
H12 H 0.212706 0.939001 0.561113 0.026 Uiso 1 1 calc R U . . .
O4 O 0.27448(14) 0.6342(3) 0.57080(16) 0.0185(7) Uani 1 1 d . . . . .
H4 H 0.271563 0.538717 0.562173 0.028 Uiso 1 1 calc R U . . .
O7 O 0.34538(15) 0.8494(4) 0.39995(17) 0.0236(7) Uani 1 1 d . . . . .
O10 O 0.19402(16) 0.6974(3) 0.33962(17) 0.0215(7) Uani 1 1 d . . . . .
O15 O 0.31809(16) 0.3776(3) 0.44375(17) 0.0215(7) Uani 1 1 d . . . . .
O3 O 0.39237(15) 0.6351(4) 0.54544(16) 0.0226(7) Uani 1 1 d . . . . .
O8 O 0.25391(17) 0.9216(4) 0.29974(18) 0.0268(8) Uani 1 1 d . . . . .
O5 O 0.41730(16) 0.6202(4) 0.42368(19) 0.0292(8) Uani 1 1 d . . . . .
O9 O 0.30256(17) 0.6742(4) 0.29960(18) 0.0278(8) Uani 1 1 d . . . . .
O13 O 0.46710(18) 0.4521(4) 0.79479(19) 0.0312(8) Uani 1 1 d . . . . .
O1 O 0.38455(17) 0.5864(4) 0.67230(19) 0.0314(8) Uani 1 1 d . . . . .
O17 O 0.34388(17) 0.1269(4) 0.44802(18) 0.0271(8) Uani 1 1 d . . . . .
O6 O 0.44933(16) 0.8452(4) 0.4941(2) 0.0320(9) Uani 1 1 d . . . . .
O2 O 0.42270(17) 0.8328(4) 0.6399(2) 0.0324(9) Uani 1 1 d . . . . .
O16 O 0.29878(17) 0.3753(4) 0.54485(18) 0.0259(8) Uani 1 1 d . . . . .
O18 O 0.32965(19) 0.1060(4) 0.54930(18) 0.0314(9) Uani 1 1 d . . . . .
O14 O 0.46704(17) 0.6731(4) 0.7996(2) 0.0328(9) Uani 1 1 d . . . . .
O21 O 0.45134(18) 0.3955(4) 0.5542(2) 0.0347(9) Uani 1 1 d G . . . .
H21A H 0.438315 0.474689 0.553849 0.052 Uiso 1 1 d G U . . .
H21B H 0.489829 0.402522 0.565372 0.052 Uiso 1 1 d G U . . .
N3 N 0.4286(2) 0.2923(5) 0.4202(2) 0.0286(10) Uani 1 1 d . . . . .
H3A H 0.448021 0.319541 0.389234 0.034 Uiso 1 1 calc R U . . .
H3B H 0.445946 0.218414 0.438161 0.034 Uiso 1 1 calc R U . . .
H3C H 0.430693 0.354924 0.450486 0.034 Uiso 1 1 calc R U . . .
N5 N 0.2573(2) 0.2178(5) 0.3475(2) 0.0283(10) Uani 1 1 d . . . . .
H5A H 0.254842 0.146505 0.322102 0.034 Uiso 1 1 calc R U . . .
H5B H 0.240266 0.286640 0.324325 0.034 Uiso 1 1 calc R U . . .
H5C H 0.237783 0.202449 0.380039 0.034 Uiso 1 1 calc R U . . .
N4 N 0.3446(2) 0.3997(4) 0.3207(2) 0.0253(9) Uani 1 1 d . . . . .
H4A H 0.370159 0.379158 0.294371 0.030 Uiso 1 1 calc R U . . .
H4B H 0.356855 0.474264 0.341895 0.030 Uiso 1 1 calc R U . . .
H4C H 0.307278 0.410934 0.297460 0.030 Uiso 1 1 calc R U . . .
O19 O 0.3382(2) 0.0730(5) 0.6822(2) 0.0466(11) Uani 1 1 d G . . . .
H19A H 0.336126 0.085626 0.641750 0.070 Uiso 1 1 d G U . . .
H19B H 0.326708 -0.005428 0.688518 0.070 Uiso 1 1 d G U . . .
N6 N 0.3695(2) 0.1224(5) 0.3266(2) 0.0295(10) Uani 1 1 d . . . . .
H6A H 0.337520 0.096350 0.297133 0.035 Uiso 1 1 calc R U . . .
H6B H 0.384852 0.053209 0.350511 0.035 Uiso 1 1 calc R U . . .
H6C H 0.397756 0.156193 0.306525 0.035 Uiso 1 1 calc R U . . .
N1 N 0.4271(3) 0.3135(6) 0.6820(3) 0.0426(13) Uani 1 1 d . . . . .
H1A H 0.437711 0.325337 0.643550 0.051 Uiso 1 1 calc R U . . .
H1B H 0.402299 0.378572 0.689163 0.051 Uiso 1 1 calc R U . . .
H1C H 0.408072 0.236019 0.682311 0.051 Uiso 1 1 calc R U . . .
C3 C 0.3312(2) 0.1713(5) 0.5005(3) 0.0224(10) Uani 1 1 d . . . . .
C2 C 0.3147(2) 0.3215(5) 0.4984(2) 0.0202(10) Uani 1 1 d . . . . .
C1 C 0.4812(2) 0.5682(5) 0.7773(3) 0.0257(11) Uani 1 1 d . . . . .
N2 N 0.4585(3) 0.1865(6) 0.7959(3) 0.0574(17) Uani 1 1 d . . . . .
H2A H 0.449270 0.114729 0.771278 0.069 Uiso 1 1 calc R U . . .
H2B H 0.424469 0.222354 0.804404 0.069 Uiso 1 1 calc R U . . .
H2C H 0.482841 0.163752 0.832955 0.069 Uiso 1 1 calc R U . . .
O20A O 0.4873(3) 0.9988(8) 0.3985(3) 0.0555(19) Uani 0.762(10) 1 d G . P A 1
H20A H 0.486839 0.973237 0.437095 0.083 Uiso 0.762(10) 1 d G U P A 1
H20B H 0.522264 0.976270 0.391884 0.083 Uiso 0.762(10) 1 d G U P A 1
O20B O 0.5325(12) 0.924(3) 0.4098(11) 0.0555(19) Uani 0.238(10) 1 d G . P A 2
H20C H 0.545940 0.873155 0.441528 0.083 Uiso 0.238(10) 1 d G U P A 2
H20D H 0.536824 1.001775 0.425933 0.083 Uiso 0.238(10) 1 d G U P A 2
O22 O 0.500000 -0.0651(7) 0.750000 0.091(4) Uani 1 2 d S T P . .
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'
Al Al 0.2130 0.2455 '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
-1 0 1 0.0332
1 0 -1 0.0187
1 -1 0 0.0460
-1 1 0 0.0312
1 0 0 0.0134
-1 0 0 0.0134
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 Mo3 O12 66.65(11) 7_566 7_566 ?
O7 Mo3 O12 72.07(13) . 7_566 ?
O7 Mo3 O4 84.37(13) . 7_566 ?
O7 Mo3 O10 149.99(15) . . ?
O10 Mo3 O12 81.41(13) . 7_566 ?
O10 Mo3 O4 72.17(13) . 7_566 ?
O8 Mo3 O12 157.22(15) . 7_566 ?
O8 Mo3 O4 92.47(15) . 7_566 ?
O8 Mo3 O7 97.94(17) . . ?
O8 Mo3 O10 101.44(16) . . ?
O9 Mo3 O12 96.81(15) . 7_566 ?
O9 Mo3 O4 160.75(15) . 7_566 ?
O9 Mo3 O7 100.30(17) . . ?
O9 Mo3 O10 96.47(17) . . ?
O9 Mo3 O8 105.23(18) . . ?
O11 Mo2 O12 67.72(11) 7_566 7_566 ?
O7 Mo2 O11 83.35(13) . 7_566 ?
O7 Mo2 O12 72.66(13) . 7_566 ?
O7 Mo2 O3 150.38(14) . . ?
O3 Mo2 O11 72.07(13) . 7_566 ?
O3 Mo2 O12 82.69(13) . 7_566 ?
O5 Mo2 O11 157.26(15) . 7_566 ?
O5 Mo2 O12 91.90(15) . 7_566 ?
O5 Mo2 O7 100.65(17) . . ?
O5 Mo2 O3 96.23(17) . . ?
O6 Mo2 O11 95.59(16) . 7_566 ?
O6 Mo2 O12 161.49(16) . 7_566 ?
O6 Mo2 O7 98.33(18) . . ?
O6 Mo2 O3 100.24(17) . . ?
O6 Mo2 O5 105.83(19) . . ?
O4 Mo1 O11 68.31(12) . 7_566 ?
O10 Mo1 O11 85.73(13) 7_566 7_566 ?
O10 Mo1 O4 73.17(13) 7_566 . ?
O3 Mo1 O11 71.87(13) . 7_566 ?
O3 Mo1 O4 82.13(13) . . ?
O3 Mo1 O10 151.51(14) . 7_566 ?
O1 Mo1 O11 160.85(16) . 7_566 ?
O1 Mo1 O4 95.07(16) . . ?
O1 Mo1 O10 98.84(17) . 7_566 ?
O1 Mo1 O3 97.22(17) . . ?
O2 Mo1 O11 90.41(16) . 7_566 ?
O2 Mo1 O4 156.82(16) . . ?
O2 Mo1 O10 97.02(17) . 7_566 ?
O2 Mo1 O3 100.43(17) . . ?
O2 Mo1 O1 107.33(19) . . ?
O15 Co2 N3 90.29(18) . . ?
O15 Co2 N5 89.20(17) . . ?
O15 Co2 N4 91.23(17) . . ?
O15 Co2 N6 174.72(18) . . ?
O17 Co2 O15 85.31(15) . . ?
O17 Co2 N3 87.88(19) . . ?
O17 Co2 N5 90.01(18) . . ?
O17 Co2 N4 176.02(18) . . ?
O17 Co2 N6 89.41(18) . . ?
N3 Co2 N5 177.9(2) . . ?
N3 Co2 N6 89.6(2) . . ?
N4 Co2 N3 90.2(2) . . ?
N4 Co2 N5 91.9(2) . . ?
N4 Co2 N6 94.1(2) . . ?
N6 Co2 N5 90.7(2) . . ?
O13 Co1 O13 86.1(2) 2_656 . ?
O13 Co1 N1 89.4(2) 2_656 . ?
O13 Co1 N1 91.0(2) . . ?
O13 Co1 N1 91.0(2) 2_656 2_656 ?
O13 Co1 N1 89.4(2) . 2_656 ?
O13 Co1 N2 173.6(3) 2_656 . ?
O13 Co1 N2 88.7(2) 2_656 2_656 ?
O13 Co1 N2 88.7(2) . . ?
O13 Co1 N2 173.6(3) . 2_656 ?
N1 Co1 N1 179.4(3) 2_656 . ?
N2 Co1 N1 87.0(3) . . ?
N2 Co1 N1 92.6(3) . 2_656 ?
N2 Co1 N1 87.0(3) 2_656 2_656 ?
N2 Co1 N1 92.6(3) 2_656 . ?
N2 Co1 N2 96.8(4) . 2_656 ?
O11 Al1 O11 180.00(17) 7_566 . ?
O11 Al1 O12 95.38(14) . 7_566 ?
O11 Al1 O12 84.62(14) . . ?
O11 Al1 O12 95.38(14) 7_566 . ?
O11 Al1 O12 84.62(14) 7_566 7_566 ?
O12 Al1 O12 180.0 . 7_566 ?
O4 Al1 O11 94.30(14) 7_566 7_566 ?
O4 Al1 O11 85.70(14) . 7_566 ?
O4 Al1 O11 94.30(14) . . ?
O4 Al1 O11 85.70(14) 7_566 . ?
O4 Al1 O12 95.07(14) . 7_566 ?
O4 Al1 O12 84.93(14) 7_566 7_566 ?
O4 Al1 O12 84.93(14) . . ?
O4 Al1 O12 95.07(14) 7_566 . ?
O4 Al1 O4 180.0 7_566 . ?
Mo2 O11 Mo1 92.45(12) 7_566 7_566 ?
Mo2 O11 H11 117.9 7_566 . ?
Mo1 O11 H11 117.9 7_566 . ?
Al1 O11 Mo2 104.23(14) . 7_566 ?
Al1 O11 Mo1 102.61(14) . 7_566 ?
Al1 O11 H11 117.9 . . ?
Mo3 O12 H12 118.1 7_566 . ?
Mo2 O12 Mo3 91.16(11) 7_566 7_566 ?
Mo2 O12 H12 118.1 7_566 . ?
Al1 O12 Mo3 103.67(14) . 7_566 ?
Al1 O12 Mo2 103.42(14) . 7_566 ?
Al1 O12 H12 118.1 . . ?
Mo3 O4 H4 117.7 7_566 . ?
Mo1 O4 Mo3 92.00(12) . 7_566 ?
Mo1 O4 H4 117.7 . . ?
Al1 O4 Mo3 104.72(14) . 7_566 ?
Al1 O4 Mo1 103.34(14) . . ?
Al1 O4 H4 117.7 . . ?
Mo3 O7 Mo2 119.67(18) . . ?
Mo3 O10 Mo1 117.54(17) . 7_566 ?
C2 O15 Co2 112.8(3) . . ?
Mo2 O3 Mo1 118.16(18) . . ?
C1 O13 Co1 112.8(3) . . ?
C3 O17 Co2 114.2(3) . . ?
H21A O21 H21B 104.5 . . ?
Co2 N3 H3A 109.5 . . ?
Co2 N3 H3B 109.5 . . ?
Co2 N3 H3C 109.5 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 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 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 . . ?
H19A O19 H19B 109.5 . . ?
Co2 N6 H6A 109.5 . . ?
Co2 N6 H6B 109.5 . . ?
Co2 N6 H6C 109.5 . . ?
H6A N6 H6B 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
Co1 N1 H1A 109.5 . . ?
Co1 N1 H1B 109.5 . . ?
Co1 N1 H1C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
O17 C3 C2 114.2(4) . . ?
O18 C3 O17 125.5(5) . . ?
O18 C3 C2 120.3(5) . . ?
O15 C2 C3 113.4(4) . . ?
O16 C2 O15 125.8(5) . . ?
O16 C2 C3 120.8(4) . . ?
O13 C1 C1 114.2(3) . 2_656 ?
O14 C1 O13 125.8(5) . . ?
O14 C1 C1 120.0(3) . 2_656 ?
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 . . ?
H20A O20A H20B 104.5 . . ?
H20C O20B H20D 104.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo3 O12 2.337(3) 7_566 ?
Mo3 O4 2.329(3) 7_566 ?
Mo3 O7 1.905(4) . ?
Mo3 O10 1.935(3) . ?
Mo3 O8 1.721(4) . ?
Mo3 O9 1.706(4) . ?
Mo2 O11 2.293(3) 7_566 ?
Mo2 O12 2.299(3) 7_566 ?
Mo2 O7 1.924(4) . ?
Mo2 O3 1.927(3) . ?
Mo2 O5 1.717(4) . ?
Mo2 O6 1.704(4) . ?
Mo1 O11 2.296(3) 7_566 ?
Mo1 O4 2.280(3) . ?
Mo1 O10 1.943(3) 7_566 ?
Mo1 O3 1.936(3) . ?
Mo1 O1 1.714(4) . ?
Mo1 O2 1.705(4) . ?
Co2 O15 1.925(3) . ?
Co2 O17 1.898(4) . ?
Co2 N3 1.945(5) . ?
Co2 N5 1.970(5) . ?
Co2 N4 1.939(4) . ?
Co2 N6 1.956(4) . ?
Co1 O13 1.900(4) . ?
Co1 O13 1.900(4) 2_656 ?
Co1 N1 1.951(6) . ?
Co1 N1 1.951(6) 2_656 ?
Co1 N2 1.946(6) . ?
Co1 N2 1.946(6) 2_656 ?
Al1 O11 1.891(3) 7_566 ?
Al1 O11 1.891(3) . ?
Al1 O12 1.910(3) 7_566 ?
Al1 O12 1.910(3) . ?
Al1 O4 1.887(3) . ?
Al1 O4 1.887(3) 7_566 ?
O11 H11 0.9800 . ?
O12 H12 0.9800 . ?
O4 H4 0.9800 . ?
O15 C2 1.293(6) . ?
O13 C1 1.284(7) . ?
O17 C3 1.269(6) . ?
O16 C2 1.224(6) . ?
O18 C3 1.222(6) . ?
O14 C1 1.222(7) . ?
O21 H21A 0.8499 . ?
O21 H21B 0.8500 . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 H5C 0.8900 . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
O19 H19A 0.8500 . ?
O19 H19B 0.8500 . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 H6C 0.8900 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C3 C2 1.558(7) . ?
C1 C1 1.540(10) 2_656 ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
O20A H20A 0.8499 . ?
O20A H20B 0.8501 . ?
O20B H20C 0.8499 . ?
O20B H20D 0.8500 . ?
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
Co2 O15 C2 O16 -178.8(4) . . . . ?
Co2 O15 C2 C3 -0.9(5) . . . . ?
Co2 O17 C3 O18 -178.8(4) . . . . ?
Co2 O17 C3 C2 3.1(5) . . . . ?
Co1 O13 C1 O14 -178.2(4) . . . . ?
Co1 O13 C1 C1 2.3(7) . . . 2_656 ?
O11 Al1 O4 Mo3 -82.83(15) . . . 7_566 ?
O11 Al1 O4 Mo3 97.17(15) 7_566 . . 7_566 ?
O11 Al1 O4 Mo1 -178.53(14) . . . . ?
O11 Al1 O4 Mo1 1.47(14) 7_566 . . . ?
O12 Al1 O11 Mo2 -178.89(14) 7_566 . . 7_566 ?
O12 Al1 O11 Mo2 1.11(14) . . . 7_566 ?
O12 Al1 O11 Mo1 96.97(15) . . . 7_566 ?
O12 Al1 O11 Mo1 -83.03(15) 7_566 . . 7_566 ?
O12 Al1 O4 Mo3 -178.63(13) 7_566 . . 7_566 ?
O12 Al1 O4 Mo3 1.37(13) . . . 7_566 ?
O12 Al1 O4 Mo1 -94.33(15) . . . . ?
O12 Al1 O4 Mo1 85.67(15) 7_566 . . . ?
O4 Al1 O11 Mo2 -94.40(15) 7_566 . . 7_566 ?
O4 Al1 O11 Mo2 85.60(15) . . . 7_566 ?
O4 Al1 O11 Mo1 -178.54(14) . . . 7_566 ?
O4 Al1 O11 Mo1 1.46(14) 7_566 . . 7_566 ?
O15 Co2 O17 C3 -2.9(4) . . . . ?
O13 Co1 O13 C1 -0.9(3) 2_656 . . . ?
O17 C3 C2 O15 -1.5(6) . . . . ?
O17 C3 C2 O16 176.5(4) . . . . ?
O18 C3 C2 O15 -179.7(5) . . . . ?
O18 C3 C2 O16 -1.7(7) . . . . ?
N3 Co2 O17 C3 87.5(4) . . . . ?
N5 Co2 O17 C3 -92.1(4) . . . . ?
N6 Co2 O17 C3 177.2(4) . . . . ?
N1 Co1 O13 C1 -90.3(4) . . . . ?
N1 Co1 O13 C1 90.1(4) 2_656 . . . ?
N2 Co1 O13 C1 -177.3(4) . . . . ?
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
-0.9993 0.0008 0.9992 0.0310 -0.0192 -0.0850
0.9993 -0.0008 -0.9992 -0.0310 0.0192 0.0850
0.9985 -1.0006 0.0003 0.1235 -0.0494 0.1027
-0.9985 1.0006 -0.0003 -0.1235 0.0494 -0.1027
0.9998 -0.0001 -0.0001 -0.0196 -0.0457 0.0496
-0.9998 0.0001 0.0001 0.0196 0.0457 -0.0496
