# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_exp_1909
_database_code_depnum_ccdc_archive 'CCDC 2514646'
loop_
_audit_author_name
_audit_author_address
'Dino Kuzman'
;University of Zagreb
Croatia
;
_audit_update_record             
;
2025-12-10 deposited with the CCDC.	2026-01-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT306_exp_1909            
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O22 Check 
RESPONSE: There are 7 water molecules per formula unit obviously
interconnected by a network of hydrogen bonds, However, the hydrogen atoms
on some of the water molecules could neither be located from the electron
difference map, nor could their locations be unequivocally deduced on the basis
of hydrogen bond network. Therefore they have been left out of the model.
;
_vrf_PLAT430_exp_1909            
;
PROBLEM: Short Inter D...A Contact  O2       ..O22      .       2.80 Ang.  
RESPONSE: See above.
;
# end Validation Reply Form

_audit_creation_date             2025-06-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co3 Mo6 Al C6 N12 O43 '
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   22.3274(8)
_cell_length_b                   10.0879(4)
_cell_length_c                   20.9583(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.860(4)
_cell_angle_gamma                90
_cell_volume                     4636.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10273
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.1940
_cell_measurement_theta_min      4.0590
_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
_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_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3456
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

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_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
-0.9993 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

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_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                4131
_reflns_number_total             4589
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 41.92a 64-bit (release 05-12-2020))'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.456
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.073
_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
_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) 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)
;
_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 0.27256(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 . .


_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 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_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_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) . . . . ?

_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
####################################################################### 
# 
# 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_exp_7365
_database_code_depnum_ccdc_archive 'CCDC 2514653'
loop_
_audit_author_name
_audit_author_address
'Dino Kuzman'
;University of Zagreb
Croatia
;
_audit_update_record             
;
2025-12-10 deposited with the CCDC.	2026-01-20 downloaded from the CCDC.
;
_audit_creation_date             2025-06-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Co H18 N6, C6 H8 Al O10, 2(N O3), H2 O'
_chemical_formula_sum            'C6 H28 Al Co N8 O17'
_chemical_formula_weight         570.27
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co Mo C N O'
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'
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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
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'

_cell_length_a                   7.00218(5)
_cell_length_b                   21.64748(14)
_cell_length_c                   13.63824(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.6221(7)
_cell_angle_gamma                90
_cell_volume                     2043.92(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25088
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      79.5470
_cell_measurement_theta_min      4.0780
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.796
_exptl_absorpt_coefficient_mu    7.971
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.008
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30650
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.953
_diffrn_reflns_theta_min         4.084
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     78.00 111.00   0.50    0.40    --  113.25-125.00-180.00   66
  2  ω     36.00  93.00   0.50    0.10    --   47.74-125.00  30.00  114
  3  ω     79.00 111.00   0.50    0.40    --  113.25-125.00  60.00   64
  4  ω     86.00 111.00   0.50    0.40    --  113.25-125.00 120.00   50
  5  ω     54.00 110.00   0.50    0.40    --  113.25-125.00 150.00  112
  6  ω     48.00  73.00   0.50    0.40    --  113.25-125.00 120.00   50
  7  ω     45.00  75.00   0.50    0.40    --  113.25-125.00  60.00   60
  8  ω     45.00 104.00   0.50    0.40    --  113.25-125.00  30.00  118
  9  ω     71.00 108.00   0.50    0.40    --  113.25-110.00 -46.00   74
 10  ω     81.00 106.00   0.50    0.40    --  113.25 -95.00  30.00   50
 11  ω     42.00  68.00   0.50    0.40    --  113.25 -95.00  30.00   52
 12  ω     24.00  84.00   0.50    0.10    --   47.74-110.00 -46.00  120
 13  ω     46.00  72.00   0.50    0.40    --  113.25-125.00-180.00   52
 14  ω     44.00  73.00   0.50    0.40    --  113.25 -95.00-150.00   58
 15  ω     74.00 106.00   0.50    0.40    --  113.25 -95.00-180.00   64
 16  ω     80.00 106.00   0.50    0.40    --  113.25 -95.00-150.00   52
 17  ω     42.00  67.00   0.50    0.40    --  113.25 -95.00-180.00   50
 18  ω     42.00 102.00   0.50    0.40    --  113.25 -95.00 -90.00  120
 19  ω     76.00 105.00   0.50    0.40    --  113.25 -95.00 -60.00   58
 20  ω     42.00  94.00   0.50    0.40    --  113.25 -95.00 150.00  104
 21  ω    -23.00  43.00   0.50    0.10    --   47.74 -38.00 -60.00  132
 22  ω     42.00  95.00   0.50    0.40    --  113.25 -77.00-150.00  106
 23  ω     42.00  75.00   0.50    0.40    --  113.25 -77.00 -60.00   66
 24  ω     42.00  77.00   0.50    0.40    --  113.25 -77.00  30.00   70
 25  ω     45.00  71.00   0.50    0.40    --  113.25 -61.00  60.00   52
 26  ω     46.00  71.00   0.50    0.40    --  113.25 -61.00 150.00   50
 27  ω    152.00 177.00   0.50    0.40    --  113.25 125.00   0.00   50
 28  ω    121.00 167.00   0.50    0.40    --  113.25 110.00  48.00   92
 29  ω     97.00 122.00   0.50    0.40    --  113.25 125.00   0.00   50
 30  ω    -14.00  13.00   0.50    0.10    --   18.00 100.00 -84.69   54
 31  ω     -8.00  18.00   0.50    0.10    --   22.00  94.00 129.15   52
 32  ω     97.00 132.00   0.50    0.40    --  113.25  77.00   0.00   70
 33  ω    139.00 176.00   0.50    0.40    --  113.25  77.00 -30.00   74
 34  ω    136.00 178.00   0.50    0.40    --  113.25  77.00-180.00   84
 35  ω    144.00 171.00   0.50    0.40    --  113.25  77.00-150.00   54
 36  ω     99.00 139.00   0.50    0.40    --  113.25  77.00-150.00   80
 37  ω     91.00 126.00   0.50    0.40    --  113.25  77.00-180.00   70
 38  ω    125.00 175.00   0.50    0.40    --  113.25  77.00 -90.00  100
 39  ω    101.00 146.00   0.50    0.40    --  113.25  77.00-120.00   90
 40  ω     91.00 117.00   0.50    0.40    --  113.25  77.00 -90.00   52
 41  ω     91.00 117.00   0.50    0.40    --  113.25  77.00 -60.00   52
 42  ω     97.00 130.00   0.50    0.40    --  113.25  77.00 -30.00   66
 43  ω    127.00 161.00   0.50    0.40    --  113.25  77.00 -60.00   68
 44  ω     94.00 164.00   0.50    0.40    --  113.25  77.00  30.00  140
 45  ω    138.00 175.00   0.50    0.40    --  113.25  77.00   0.00   74
 46  ω     93.00 173.00   0.50    0.40    --  113.25  77.00  60.00  160
 47  ω    101.00 173.00   0.50    0.40    --  113.25  77.00  90.00  144
 48  ω    140.00 176.00   0.50    0.40    --  113.25  77.00 120.00   72
 49  ω     93.00 124.00   0.50    0.40    --  113.25  77.00 120.00   62
 50  ω     94.00 120.00   0.50    0.40    --  113.25  77.00 150.00   52
 51  ω     43.00  69.00   0.50    0.10    --   62.00  67.00 120.62   52
 52  ω     40.00  66.00   0.50    0.10    --   58.00  66.00   5.47   52
 53  ω     41.00  67.00   0.50    0.10    --   58.00  66.00-149.63   52
 54  ω     44.00  70.00   0.50    0.10    --   58.00  64.00 -41.39   52
 55  ω     88.00 114.00   0.50    0.10    --   58.00  66.00   5.47   52
 56  ω     45.00  70.00   0.50    0.10    --   62.00  64.00  67.91   50
 57  ω     38.00  64.00   0.50    0.10    --   54.00  64.00 106.39   52
 58  ω     90.00 126.00   0.50    0.10    --   62.00  64.00  67.91   72
 59  ω    134.00 169.00   0.50    0.40    --  113.25  61.00 150.00   70
 60  ω    135.00 160.00   0.50    0.40    --  113.25  61.00 120.00   50
 61  ω    100.00 129.00   0.50    0.40    --  113.25  61.00 120.00   58
 62  ω    102.00 137.00   0.50    0.40    --  113.25  61.00  90.00   70
 63  ω    109.00 152.00   0.50    0.40    --  113.25  61.00  30.00   86
 64  ω     97.00 127.00   0.50    0.40    --  113.25  61.00 -30.00   60
 65  ω    105.00 146.00   0.50    0.40    --  113.25  61.00   0.00   82
 66  ω    101.00 146.00   0.50    0.40    --  113.25  61.00  60.00   90
 67  ω    102.00 127.00   0.50    0.40    --  113.25  61.00 150.00   50
 68  ω    102.00 175.00   0.50    0.40    --  113.25  61.00-120.00  146
 69  ω     97.00 160.00   0.50    0.40    --  113.25  61.00-180.00  126
 70  ω     97.00 158.00   0.50    0.40    --  113.25  61.00-150.00  122
 71  ω    140.00 166.00   0.50    0.40    --  113.25  15.00-150.00   52
 72  ω    100.00 126.00   0.50    0.40    --  113.25  15.00-150.00   52
 73  ω     99.00 154.00   0.50    0.40    --  113.25  61.00 -90.00  110
 74  ω    152.00 177.00   0.50    0.40    --  113.25  30.00 -30.00   50
 75  ω    106.00 139.00   0.50    0.40    --  113.25  30.00 -30.00   66
 76  ω     41.00  81.00   0.50    0.10    --   47.74  38.00  30.00   80
 77  ω     12.00  37.00   0.50    0.10    --   34.00  75.00  63.58   50
 78  ω     19.00  44.00   0.50    0.10    --   38.00  72.00  82.08   50
 79  ω     20.00  46.00   0.50    0.10    --   38.00  69.00 171.67   52
 80  ω     17.00  42.00   0.50    0.10    --   38.00  73.00 -92.72   50
 81  ω     12.00  37.00   0.50    0.10    --   34.00  75.00-127.68   50
 82  ω      6.00  31.00   0.50    0.10    --   30.00  80.00-129.69   50
 83  ω     33.00  59.00   0.50    0.10    --   50.00  66.00-166.13   52
 84  ω     89.00 117.00   0.50    0.10    --   50.00  66.00-166.13   56
 85  ω     85.00 119.00   0.50    0.10    --   50.00  65.00-115.88   68
 86  ω     38.00  63.00   0.50    0.10    --   50.00  65.00-115.88   50
 87  ω     31.00  57.00   0.50    0.10    --   47.74  65.00 -55.86   52
 88  ω     92.00 118.00   0.50    0.10    --   46.00  66.00 -16.66   52
 89  ω     78.00 104.00   0.50    0.10    --   47.74  65.00 -55.86   52
 90  ω     28.00  60.00   0.50    0.10    --   46.00  66.00 -16.66   64
 91  ω    -81.00  -3.00   0.50    0.10    --  -47.74 110.00  48.00  156
 92  ω    -76.00 -51.00   0.50    0.40    --  -91.75 110.00  48.00   50
 93  ω    -68.00 -37.00   0.50    0.10    --  -47.74 -19.00 -90.00   62
 94  ω   -103.00 -74.00   0.50    0.40    --  -91.75 -67.00-152.51   58
 95  ω    -98.00 -73.00   0.50    0.40    --  -91.75 -67.00 -20.67   50
 96  ω    -98.00 -73.00   0.50    0.40    --  -91.75 -67.00   8.14   50
 97  ω   -155.00-126.00   0.50    0.40    --  -91.75 -67.00 -20.67   58
 98  ω   -150.00-124.00   0.50    0.40    --  -86.00 -66.00-114.03   52
 99  ω    -93.00 -68.00   0.50    0.40    --  -86.00 -66.00-114.03   50
100  ω    -94.00 -68.00   0.50    0.40    --  -86.00 -66.00 -55.40   52
101  ω    -73.00 -48.00   0.50    0.10    --  -66.00 -66.00   5.61   50
102  ω    -82.00 -53.00   0.50    0.10    --  -70.00 -67.00 129.94   58
103  ω    -98.00 -73.00   0.50    0.40    --  -91.75 -67.00 164.76   50
104  ω    -81.00 -56.00   0.50    0.10    --  -74.00 -66.00  68.00   50
105  ω   -162.00-129.00   0.50    0.40    --  -91.75 -67.00   8.14   66
106  ω    -73.00 -48.00   0.50    0.10    --  -66.00 -66.00-122.49   50
107  ω    -79.00 -53.00   0.50    0.10    --  -70.00 -66.00-133.39   52
108  ω    -78.00 -53.00   0.50    0.10    --  -70.00 -66.00 -56.00   50
109  ω   -108.00 -72.00   0.50    0.40    --  -90.00 -65.00  83.95   72
110  ω   -101.00 -74.00   0.50    0.40    --  -91.75 -65.00 100.69   54
111  ω    -90.00 -64.00   0.50    0.40    --  -82.00 -66.00 176.92   52
112  ω   -108.00 -73.00   0.50    0.40    --  -90.00 -65.00 135.03   70
113  ω    -94.00 -68.00   0.50    0.40    --  -86.00 -64.00 106.24   52
114  ω   -110.00 -74.00   0.50    0.40    --  -91.75 -64.00  57.23   72
115  ω    -99.00 -74.00   0.50    0.40    --  -91.75 -64.00  42.31   50
116  ω    -98.00 -72.00   0.50    0.40    --  -90.00 -64.00  23.66   52
117  ω   -163.00-104.00   0.50    0.40    --  -91.75 -64.00  42.31  118
118  ω   -100.00 -74.00   0.50    0.40    --  -91.75 -64.00 146.49   52
119  ω    -98.00 -72.00   0.50    0.40    --  -90.00 -65.00 -75.37   52
120  ω    -99.00 -74.00   0.50    0.40    --  -91.75 -64.00 -67.19   50
121  ω    -94.00 -68.00   0.50    0.40    --  -86.00 -64.00-104.98   52
122  ω    -97.00 -71.00   0.50    0.40    --  -86.00 -63.00-148.58   52
123  ω    -99.00 -74.00   0.50    0.40    --  -91.75 -64.00-129.42   50
124  ω    -84.00 -58.00   0.50    0.10    --  -74.00 -62.00 -32.19   52
125  ω    -85.00 -53.00   0.50    0.10    --  -70.00 -62.00 -15.15   64
126  ω    -93.00 -67.00   0.50    0.40    --  -82.00 -61.00-143.76   52
127  ω    -80.00 -54.00   0.50    0.10    --  -70.00 -63.00  24.37   52
128  ω    -97.00 -65.00   0.50    0.40    --  -82.00 -61.00  54.67   64
129  ω   -110.00 -57.00   0.50    0.10    --  -74.00 -61.00 108.60  106
130  ω    -98.00 -73.00   0.50    0.40    --  -90.00 -61.00 179.32   50
131  ω    -85.00 -59.00   0.50    0.10    --  -74.00 -59.00 178.83   52
132  ω    -84.00 -58.00   0.50    0.10    --  -74.00 -60.00 138.40   52
133  ω    -94.00 -68.00   0.50    0.40    --  -82.00 -50.00 -73.55   52
134  ω   -122.00 -97.00   0.50    0.40    --  -91.75-110.00 -46.00   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      0.0151123000
_diffrn_orient_matrix_UB_12      -0.0695573000
_diffrn_orient_matrix_UB_13      -0.0215171000
_diffrn_orient_matrix_UB_21      -0.2172541000
_diffrn_orient_matrix_UB_22      -0.0017037000
_diffrn_orient_matrix_UB_23      -0.0409524000
_diffrn_orient_matrix_UB_31      0.0455774000
_diffrn_orient_matrix_UB_32      0.0149901000
_diffrn_orient_matrix_UB_33      -0.1044664000
_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         0.917
_reflns_Friedel_fraction_full    0.963
_reflns_Friedel_fraction_max     0.912
_reflns_number_gt                4213
_reflns_number_total             4248
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.105a 64-bit (release 11-01-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 1968 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0195(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4248
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+1.3890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0635
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O8-H17A
 2.05 with sigma of 0.01
 O2_$1-H17B
 2.181 with sigma of 0.01
 Co1_$2-O17
 3.976 with sigma of 0.01
2.a Free rotating group:
 O17(H17A,H17B)
2.b Rotating group:
 O10(H10A,H10B), O9(H9A,H9B)
2.c Secondary CH2 refined with riding coordinates:
 C5(H5D,H5E), C2(H2D,H2E)
2.d Idealised Me refined as rotating group:
 N3(H3A,H3B,H3C), N5(H5A,H5B,H5C), N4(H4A,H4B,H4C), N2(H2A,H2B,H2C), N1(H1A,
 H1B,H1C), 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
Co1 Co 1.10134(5) 0.80987(2) 0.58906(3) 0.01047(10) Uani 1 1 d . . . . .
Al1 Al 0.36102(10) 0.55879(3) 0.61641(6) 0.01141(15) Uani 1 1 d . . . . .
O2 O 0.5762(3) 0.60973(8) 0.60437(15) 0.0149(4) Uani 1 1 d . . . . .
O1 O 0.4314(3) 0.50244(8) 0.52540(15) 0.0154(4) Uani 1 1 d . . . . .
O6 O 0.2916(3) 0.61474(8) 0.70768(15) 0.0152(4) Uani 1 1 d . . . . .
O10 O 0.5261(3) 0.51324(9) 0.71673(15) 0.0159(4) Uani 1 1 d . . . . .
H10A H 0.530734 0.532040 0.773469 0.024 Uiso 1 1 d R U . . .
H10B H 0.644407 0.514454 0.704260 0.024 Uiso 1 1 d R U . . .
O5 O 0.1471(3) 0.50819(8) 0.62527(15) 0.0151(4) Uani 1 1 d . . . . .
O9 O 0.2066(3) 0.60587(9) 0.51411(15) 0.0162(4) Uani 1 1 d . . . . .
H9A H 0.084931 0.604784 0.522598 0.024 Uiso 1 1 d R U . . .
H9B H 0.207282 0.588024 0.456466 0.024 Uiso 1 1 d R U . . .
O14 O 0.1627(3) 0.63852(10) 0.18830(16) 0.0218(4) Uani 1 1 d . . . . .
O4 O 0.8703(3) 0.62865(9) 0.57188(16) 0.0175(4) Uani 1 1 d . . . . .
O3 O 0.5716(3) 0.46191(9) 0.40747(15) 0.0191(4) Uani 1 1 d . . . . .
O7 O -0.1343(3) 0.48081(9) 0.66627(16) 0.0178(4) Uani 1 1 d . . . . .
O12 O 0.5624(3) 0.75890(10) 0.49364(16) 0.0221(4) Uani 1 1 d . . . . .
O8 O 0.0992(3) 0.66016(9) 0.79964(17) 0.0219(4) Uani 1 1 d D . . . .
O15 O 0.2547(3) 0.58412(9) 0.32096(16) 0.0209(4) Uani 1 1 d . . . . .
O13 O 0.4010(3) 0.71184(12) 0.36759(19) 0.0304(5) Uani 1 1 d . . . . .
O16 O 0.0033(3) 0.64288(11) 0.31235(17) 0.0257(5) Uani 1 1 d . . . . .
N7 N 0.5572(3) 0.72755(10) 0.41528(18) 0.0145(4) Uani 1 1 d . . . . .
N8 N 0.1395(3) 0.62191(10) 0.27358(17) 0.0141(4) Uani 1 1 d . . . . .
O11 O 0.7103(3) 0.71251(10) 0.38565(17) 0.0241(4) Uani 1 1 d . . . . .
O17 O -0.3151(4) 0.66604(12) 0.81082(18) 0.0311(5) Uani 1 1 d DG . . . .
H17A H -0.190615 0.667633 0.811892 0.047 Uiso 1 1 d DG U . . .
H17B H -0.369299 0.650827 0.754415 0.047 Uiso 1 1 d DG U . . .
N3 N 1.3140(3) 0.76154(10) 0.66384(19) 0.0177(5) Uani 1 1 d . . . . .
H3A H 1.392621 0.747254 0.621467 0.021 Uiso 1 1 calc R U . . .
H3B H 1.264316 0.729058 0.694030 0.021 Uiso 1 1 calc R U . . .
H3C H 1.383117 0.786045 0.710501 0.021 Uiso 1 1 calc R U . . .
N5 N 1.1073(3) 0.86647(10) 0.70254(18) 0.0146(4) Uani 1 1 d . . . . .
H5A H 1.195853 0.896759 0.698352 0.018 Uiso 1 1 calc R U . . .
H5B H 1.140293 0.845086 0.760028 0.018 Uiso 1 1 calc R U . . .
H5C H 0.988559 0.883722 0.701670 0.018 Uiso 1 1 calc R U . . .
N4 N 1.2927(3) 0.86079(10) 0.53273(18) 0.0162(4) Uani 1 1 d . . . . .
H4A H 1.235056 0.878954 0.475707 0.019 Uiso 1 1 calc R U . . .
H4B H 1.391457 0.836381 0.519412 0.019 Uiso 1 1 calc R U . . .
H4C H 1.339645 0.890476 0.577133 0.019 Uiso 1 1 calc R U . . .
N2 N 1.0903(3) 0.75409(11) 0.47563(19) 0.0180(5) Uani 1 1 d . . . . .
H2A H 1.118307 0.775440 0.422102 0.022 Uiso 1 1 calc R U . . .
H2B H 0.969547 0.737725 0.461509 0.022 Uiso 1 1 calc R U . . .
H2C H 1.177738 0.723134 0.490467 0.022 Uiso 1 1 calc R U . . .
N1 N 0.9145(3) 0.75826(10) 0.64515(18) 0.0152(4) Uani 1 1 d . . . . .
H1A H 0.795463 0.762887 0.608610 0.018 Uiso 1 1 calc R U . . .
H1B H 0.910120 0.769977 0.708858 0.018 Uiso 1 1 calc R U . . .
H1C H 0.951060 0.717961 0.644013 0.018 Uiso 1 1 calc R U . . .
N6 N 0.8877(3) 0.85778(11) 0.51395(18) 0.0171(5) Uani 1 1 d . . . . .
H6A H 0.935648 0.883863 0.471331 0.020 Uiso 1 1 calc R U . . .
H6B H 0.827320 0.880070 0.556866 0.020 Uiso 1 1 calc R U . . .
H6C H 0.801582 0.831471 0.479049 0.020 Uiso 1 1 calc R U . . .
C6 C 0.1522(4) 0.61362(12) 0.7594(2) 0.0139(5) Uani 1 1 d . . . . .
C4 C 0.0184(4) 0.51104(11) 0.6818(2) 0.0129(5) Uani 1 1 d . . . . .
C1 C 0.5518(4) 0.50519(11) 0.4646(2) 0.0133(5) Uani 1 1 d . . . . .
C3 C 0.7110(4) 0.60254(11) 0.5518(2) 0.0130(5) Uani 1 1 d . . . . .
C5 C 0.0556(4) 0.55192(12) 0.7736(2) 0.0168(5) Uani 1 1 d . . . . .
H5D H -0.069395 0.560048 0.796832 0.020 Uiso 1 1 calc R U . . .
H5E H 0.137665 0.528798 0.826665 0.020 Uiso 1 1 calc R U . . .
C2 C 0.6726(4) 0.56302(13) 0.4595(2) 0.0194(6) Uani 1 1 d . . . . .
H2D H 0.798752 0.550442 0.441444 0.023 Uiso 1 1 calc R U . . .
H2E H 0.607613 0.589105 0.404809 0.023 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 1.974(2) . ?
Co1 N5 1.970(2) . ?
Co1 N4 1.977(2) . ?
Co1 N2 1.955(2) . ?
Co1 N1 1.961(2) . ?
Co1 N6 1.976(2) . ?
Al1 O2 1.894(2) . ?
Al1 O1 1.859(2) . ?
Al1 O6 1.853(2) . ?
Al1 O10 1.925(2) . ?
Al1 O5 1.874(2) . ?
Al1 O9 1.924(2) . ?
O2 C3 1.277(4) . ?
O1 C1 1.270(3) . ?
O6 C6 1.287(3) . ?
O10 H10A 0.8706 . ?
O10 H10B 0.8707 . ?
O5 C4 1.272(3) . ?
O9 H9A 0.8768 . ?
O9 H9B 0.8767 . ?
O14 N8 1.251(3) . ?
O4 C3 1.244(3) . ?
O3 C1 1.239(3) . ?
O7 C4 1.244(3) . ?
O12 N7 1.262(3) . ?
O8 C6 1.231(3) . ?
O15 N8 1.257(3) . ?
O13 N7 1.234(3) . ?
O16 N8 1.243(3) . ?
N7 O11 1.245(3) . ?
O17 H17A 0.8700 . ?
O17 H17B 0.8700 . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 H5C 0.9100 . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 H6C 0.9100 . ?
C6 C5 1.523(4) . ?
C4 C5 1.523(4) . ?
C1 C2 1.518(4) . ?
C3 C2 1.513(4) . ?
C5 H5D 0.9900 . ?
C5 H5E 0.9900 . ?
C2 H2D 0.9900 . ?
C2 H2E 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co1 N4 89.63(10) . . ?
N3 Co1 N6 179.66(10) . . ?
N5 Co1 N3 89.89(10) . . ?
N5 Co1 N4 91.30(10) . . ?
N5 Co1 N6 90.35(10) . . ?
N2 Co1 N3 91.08(11) . . ?
N2 Co1 N5 178.91(10) . . ?
N2 Co1 N4 89.18(10) . . ?
N2 Co1 N1 90.41(10) . . ?
N2 Co1 N6 88.67(10) . . ?
N1 Co1 N3 89.56(10) . . ?
N1 Co1 N5 89.12(10) . . ?
N1 Co1 N4 179.08(10) . . ?
N1 Co1 N6 90.20(10) . . ?
N6 Co1 N4 90.60(10) . . ?
O2 Al1 O10 87.65(9) . . ?
O2 Al1 O9 89.82(9) . . ?
O1 Al1 O2 91.74(9) . . ?
O1 Al1 O10 86.99(9) . . ?
O1 Al1 O5 87.36(9) . . ?
O1 Al1 O9 92.28(9) . . ?
O6 Al1 O2 88.28(9) . . ?
O6 Al1 O1 179.71(11) . . ?
O6 Al1 O10 92.72(9) . . ?
O6 Al1 O5 92.63(9) . . ?
O6 Al1 O9 88.01(9) . . ?
O5 Al1 O2 178.74(10) . . ?
O5 Al1 O10 93.18(9) . . ?
O5 Al1 O9 89.34(9) . . ?
O9 Al1 O10 177.34(10) . . ?
C3 O2 Al1 129.95(17) . . ?
C1 O1 Al1 132.37(17) . . ?
C6 O6 Al1 130.74(17) . . ?
Al1 O10 H10A 109.3 . . ?
Al1 O10 H10B 109.5 . . ?
H10A O10 H10B 104.5 . . ?
C4 O5 Al1 131.01(17) . . ?
Al1 O9 H9A 110.0 . . ?
Al1 O9 H9B 109.8 . . ?
H9A O9 H9B 104.1 . . ?
O13 N7 O12 120.4(2) . . ?
O13 N7 O11 119.7(2) . . ?
O11 N7 O12 119.9(2) . . ?
O14 N8 O15 120.1(2) . . ?
O16 N8 O14 120.3(2) . . ?
O16 N8 O15 119.5(2) . . ?
H17A O17 H17B 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 N5 H5A 109.5 . . ?
Co1 N5 H5B 109.5 . . ?
Co1 N5 H5C 109.5 . . ?
H5A N5 H5B 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
Co1 N4 H4A 109.5 . . ?
Co1 N4 H4B 109.5 . . ?
Co1 N4 H4C 109.5 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
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 N6 H6A 109.5 . . ?
Co1 N6 H6B 109.5 . . ?
Co1 N6 H6C 109.5 . . ?
H6A N6 H6B 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
O6 C6 C5 118.3(2) . . ?
O8 C6 O6 122.2(2) . . ?
O8 C6 C5 119.5(3) . . ?
O5 C4 C5 118.5(2) . . ?
O7 C4 O5 122.6(2) . . ?
O7 C4 C5 118.9(2) . . ?
O1 C1 C2 119.8(2) . . ?
O3 C1 O1 121.5(2) . . ?
O3 C1 C2 118.6(3) . . ?
O2 C3 C2 118.8(2) . . ?
O4 C3 O2 122.4(2) . . ?
O4 C3 C2 118.8(3) . . ?
C6 C5 C4 115.5(2) . . ?
C6 C5 H5D 108.4 . . ?
C6 C5 H5E 108.4 . . ?
C4 C5 H5D 108.4 . . ?
C4 C5 H5E 108.4 . . ?
H5D C5 H5E 107.5 . . ?
C1 C2 H2D 108.0 . . ?
C1 C2 H2E 108.0 . . ?
C3 C2 C1 117.3(2) . . ?
C3 C2 H2D 108.0 . . ?
C3 C2 H2E 108.0 . . ?
H2D C2 H2E 107.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 O2 C3 O4 -158.07(19) . . . . ?
Al1 O2 C3 C2 24.6(3) . . . . ?
Al1 O1 C1 O3 -177.67(19) . . . . ?
Al1 O1 C1 C2 1.1(4) . . . . ?
Al1 O6 C6 O8 -163.1(2) . . . . ?
Al1 O6 C6 C5 18.9(4) . . . . ?
Al1 O5 C4 O7 166.19(19) . . . . ?
Al1 O5 C4 C5 -15.4(3) . . . . ?
O2 Al1 O1 C1 -13.1(2) . . . . ?
O2 Al1 O6 C6 -177.1(2) . . . . ?
O2 C3 C2 C1 -38.4(4) . . . . ?
O1 Al1 O2 C3 -0.9(2) . . . . ?
O1 Al1 O5 C4 173.9(2) . . . . ?
O1 C1 C2 C3 25.9(4) . . . . ?
O6 Al1 O2 C3 178.8(2) . . . . ?
O6 Al1 O5 C4 -5.8(2) . . . . ?
O6 C6 C5 C4 -41.8(3) . . . . ?
O10 Al1 O2 C3 86.0(2) . . . . ?
O10 Al1 O1 C1 -100.7(2) . . . . ?
O10 Al1 O6 C6 -89.5(2) . . . . ?
O10 Al1 O5 C4 87.1(2) . . . . ?
O5 Al1 O1 C1 166.0(2) . . . . ?
O5 Al1 O6 C6 3.8(2) . . . . ?
O5 C4 C5 C6 40.0(3) . . . . ?
O9 Al1 O2 C3 -93.1(2) . . . . ?
O9 Al1 O1 C1 76.8(2) . . . . ?
O9 Al1 O6 C6 93.0(2) . . . . ?
O9 Al1 O5 C4 -93.8(2) . . . . ?
O4 C3 C2 C1 144.1(2) . . . . ?
O3 C1 C2 C3 -155.2(3) . . . . ?
O7 C4 C5 C6 -141.5(2) . . . . ?
O8 C6 C5 C4 140.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.112
_oxdiff_exptl_absorpt_empirical_full_min 0.592
####################################################################### 
# 
# 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_exp_5954
_database_code_depnum_ccdc_archive 'CCDC 2514651'
loop_
_audit_author_name
_audit_author_address
'Dino Kuzman'
;University of Zagreb
Croatia
;
_audit_update_record             
;
2025-12-10 deposited with the CCDC.	2026-01-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT306_exp_5954            
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O15 Check 
RESPONSE: There are 6 water molecules in the unit cell obviously 
interconnected by a network of hydrogen bonds, However, the hydrogen atoms
on some of the water molecules could neither be located from the
electron difference map, nor could their locations be unequivocally deduced 
on the basis of hydrogen bond network. Therefore they have been left out of
the model.
;
# end Validation Reply Form

_audit_creation_date             2025-07-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ge Mo12 O40, 4(C2 H12 Co N4 O4), 6(H2 O)'
_chemical_formula_sum            'C8 H60 Co4 Ge Mo12 N16 O62'
_chemical_formula_weight         2832.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ge Mo12 Co4 C8 N16 O56'
_chemical_oxdiff_usercomment     ' '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 '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      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                   16.67110(10)
_cell_length_b                   16.67110(10)
_cell_length_c                   23.1637(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6437.78(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35630
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      79.5960
_cell_measurement_theta_min      3.2520
_shelx_estimated_absorpt_T_max   0.400
_shelx_estimated_absorpt_T_min   0.284
_exptl_absorpt_coefficient_mu    28.045
_exptl_absorpt_correction_T_max  0.565
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.918
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5424
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.0120
1 0 1 0.0252
-1 1 2 0.0391
1 -1 -2 0.0090
0 1 -1 0.0145
0 -1 1 0.0307

_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
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
-0.9985 -0.0014 -0.9995 0.0070 0.0373 0.1072
0.9985 0.0014 0.9995 -0.0070 -0.0373 -0.1072
-1.0025 1.0000 2.0001 -0.0660 -0.1644 0.0587
1.0025 -1.0000 -2.0001 0.0660 0.1644 -0.0587
0.0009 0.9989 -1.0022 0.1028 -0.0239 0.0427
-0.0009 -0.9989 1.0022 -0.1028 0.0239 -0.0427

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            65855
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.961
_diffrn_reflns_theta_min         5.307
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00 -40.00   0.50    1.00    --  -48.22  97.00 -80.00   66
  2  ω      7.00  74.00   0.50    1.00    --   48.22 -97.00 171.00  134
  3  ω    -75.00 -50.00   0.50    4.00    --  -91.75  97.00 -80.00   50
  4  ω   -149.00-123.00   0.50    4.00    --  -91.75 -97.00 171.00   52
  5  ω     43.00  77.00   0.50    4.00    --  113.25 -97.00 171.00   68
  6  ω    118.00 143.00   0.50    4.00    --  113.25  97.00 -80.00   50
  7  ω    -62.00 -35.00   0.50    1.00    --  -48.22  57.00 -30.00   54
  8  ω   -119.00 -88.00   0.50    1.00    --  -48.22 -77.00-150.00   62
  9  ω    -31.00  24.00   0.50    1.00    --  -48.22  57.00 -30.00  110
 10  ω   -119.00 -94.00   0.50    1.00    --  -48.22 -77.00 -60.00   50
 11  ω   -120.00 -89.00   0.50    1.00    --  -48.22 -77.00 -90.00   62
 12  ω   -120.00 -89.00   0.50    1.00    --  -48.22 -77.00-120.00   62
 13  ω    -36.00  15.00   0.50    1.00    --  -48.22  97.00 -80.00  102
 14  ω     40.00  93.00   0.50    1.00    --   48.22-125.00 150.00  106
 15  ω    -22.00  17.00   0.50    1.00    --   48.22 -19.00 -90.00   78
 16  ω    -12.00  14.00   0.50    1.00    --   48.22 -19.00   0.00   52
 17  ω   -159.00 -93.00   0.50    4.00    --  -91.75 -77.00 -90.00  132
 18  ω     42.00  68.00   0.50    4.00    --  113.25 -95.00-120.00   52
 19  ω     68.00 110.00   0.50    4.00    --  113.25-125.00 150.00   84
 20  ω     58.00 106.00   0.50    4.00    --  113.25 -95.00  60.00   96
 21  ω    104.00 135.00   0.50    4.00    --  113.25  45.00  90.00   62
 22  ω     75.00 107.00   0.50    4.00    --  113.25-109.00   0.86   64
 23  ω     45.00  74.00   0.50    4.00    --  113.25 -77.00-180.00   58
 24  ω     42.00  71.00   0.50    4.00    --  113.25 -61.00  30.00   58
 25  ω     46.00  71.00   0.50    4.00    --  113.25 -61.00   0.00   50
 26  ω    100.00 163.00   0.50    4.00    --  113.25  15.00  90.00  126
 27  ω     61.00 107.00   0.50    4.00    --  113.25-109.00 -34.21   92
 28  ω     42.00  87.00   0.50    4.00    --  113.25 -82.00 -11.64   90
 29  ω     46.00  73.00   0.50    4.00    --  113.25-125.00 -60.00   54
 30  ω     81.00 111.00   0.50    4.00    --  113.25-125.00 -60.00   60
 31  ω     42.00 111.00   0.50    4.00    --  113.25 -84.00-176.89  138
 32  ω    135.00 177.00   0.50    4.00    --  113.25  30.00   0.00   84
 33  ω     71.00 105.00   0.50    4.00    --  113.25 -95.00-180.00   68
 34  ω    102.00 138.00   0.50    4.00    --  113.25  45.00 120.00   72
 35  ω    145.00 177.00   0.50    4.00    --  113.25  45.00 120.00   64
 36  ω    116.00 141.00   0.50    4.00    --  113.25  45.00 -60.00   50
 37  ω    105.00 162.00   0.50    4.00    --  113.25  77.00 150.00  114
 38  ω     42.00  68.00   0.50    4.00    --  113.25 -61.00-120.00   52
 39  ω     86.00 127.00   0.50    4.00    --  113.25-146.00  89.65   82
 40  ω     49.00  79.00   0.50    4.00    --  113.25 -77.00 -60.00   60
 41  ω    101.00 174.00   0.50    4.00    --  113.25  30.00 -90.00  146
 42  ω     59.00  98.00   0.50    4.00    --  113.25 -77.00-120.00   78
 43  ω    126.00 151.00   0.50    4.00    --  113.25  30.00  90.00   50
 44  ω    128.00 169.00   0.50    4.00    --  113.25 125.00-180.00   82
 45  ω     44.00  76.00   0.50    4.00    --  113.25-125.00-120.00   64
 46  ω     86.00 111.00   0.50    4.00    --  113.25-125.00-120.00   50
 47  ω     54.00  79.00   0.50    4.00    --  113.25 -66.00-115.54   50
 48  ω     55.00  95.00   0.50    4.00    --  113.25 -95.00 150.00   80
 49  ω    131.00 156.00   0.50    4.00    --  113.25  30.00  60.00   50
 50  ω     48.00  90.00   0.50    4.00    --  113.25 -77.00 120.00   84
 51  ω    117.00 161.00   0.50    4.00    --  113.25  61.00 -90.00   88
 52  ω     97.00 126.00   0.50    4.00    --  113.25 125.00  90.00   58
 53  ω    133.00 167.00   0.50    4.00    --  113.25 125.00  90.00   68
 54  ω     79.00 111.00   0.50    4.00    --  113.25-125.00 -90.00   64
 55  ω     44.00  75.00   0.50    4.00    --  113.25-125.00  60.00   62
 56  ω     86.00 111.00   0.50    4.00    --  113.25-125.00  60.00   50
 57  ω    105.00 161.00   0.50    4.00    --  113.25  45.00  30.00  112
 58  ω    101.00 131.00   0.50    4.00    --  113.25  30.00   0.00   60
 59  ω     61.00  86.00   0.50    4.00    --  113.25 -77.00  90.00   50
 60  ω     86.00 111.00   0.50    4.00    --  113.25-125.00-180.00   50
 61  ω     63.00  88.00   0.50    4.00    --  113.25-136.00  91.21   50
 62  ω     95.00 120.00   0.50    4.00    --  113.25-136.00  91.21   50
 63  ω     42.00  67.00   0.50    4.00    --  113.25 -61.00 -90.00   50
 64  ω     43.00  80.00   0.50    4.00    --  113.25 -77.00 -30.00   74
 65  ω     83.00 108.00   0.50    4.00    --  113.25-108.00 -74.96   50
 66  ω     44.00  70.00   0.50    4.00    --  113.25-125.00-150.00   52
 67  ω     86.00 111.00   0.50    4.00    --  113.25-125.00-150.00   50
 68  ω     51.00  96.00   0.50    4.00    --  113.25   0.00  60.00   90
 69  ω     60.00  86.00   0.50    4.00    --  113.25 -77.00  60.00   52
 70  ω     92.00 118.00   0.50    4.00    --  113.25 -87.00  51.92   52
 71  ω     43.00  70.00   0.50    4.00    --  113.25 -77.00-150.00   54
 72  ω     42.00  89.00   0.50    4.00    --  113.25 -88.00 -43.51   94
 73  ω     45.00  92.00   0.50    4.00    --  113.25-125.00  30.00   94
 74  ω     61.00 107.00   0.50    4.00    --  113.25 -78.00  71.21   92
 75  ω    143.00 174.00   0.50    4.00    --  113.25  15.00-120.00   62
 76  ω    117.00 145.00   0.50    4.00    --  113.25  30.00 -60.00   56
 77  ω    153.00 178.00   0.50    4.00    --  113.25  45.00 -60.00   50
 78  ω     52.00  77.00   0.50    4.00    --  113.25-125.00-180.00   50
 79  ω    116.00 143.00   0.50    4.00    --  113.25  30.00 150.00   54
 80  ω    153.00 178.00   0.50    4.00    --  113.25  30.00 150.00   50
 81  ω     99.00 124.00   0.50    4.00    --  113.25  61.00  60.00   50
 82  ω    103.00 178.00   0.50    4.00    --  113.25  61.00  90.00  150
 83  ω    135.00 161.00   0.50    4.00    --  113.25 125.00-120.00   52
 84  ω    116.00 162.00   0.50    4.00    --  113.25 125.00 -30.00   92
 85  ω    140.00 168.00   0.50    4.00    --  113.25 125.00   0.00   56
 86  ω    104.00 156.00   0.50    4.00    --  113.25  77.00 -30.00  104
 87  ω    123.00 159.00   0.50    4.00    --  113.25  77.00   0.00   72
 88  ω    113.00 138.00   0.50    4.00    --  113.25 -82.00 118.80   50
 89  ω     46.00  71.00   0.50    4.00    --  113.25 -61.00 -30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0368297000
_diffrn_orient_matrix_UB_12      0.0587980000
_diffrn_orient_matrix_UB_13      -0.0439312000
_diffrn_orient_matrix_UB_21      0.0071510000
_diffrn_orient_matrix_UB_22      -0.0684514000
_diffrn_orient_matrix_UB_23      -0.0443767000
_diffrn_orient_matrix_UB_31      -0.0844553000
_diffrn_orient_matrix_UB_32      0.0198607000
_diffrn_orient_matrix_UB_33      -0.0229085000
_diffrn_oxdiff_ac3_digest_hkl    01c5cf0e9f5c56ef201dd244ae2df64c1c03f0
_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                3267
_reflns_number_total             3492
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.81a 64-bit (release 30-01-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.807
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3492
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.046
_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)+(0.0717P)²+42.6173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1159
_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:
 O16(H16A,H16B)
2.b Idealised Me refined as rotating group:
 N4(H4A,H4B,H4C), N3(H3A,H3B,H3C), N1(H1A,H1B,H1C), N2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.60300(2) 0.35938(2) 0.76759(2) 0.03162(14) Uani 1 1 d . . . . .
Mo2 Mo 0.71242(2) 0.24577(3) 0.88123(2) 0.03309(14) Uani 1 1 d . . . . .
Mo3 Mo 0.59804(3) 0.13668(3) 0.76752(2) 0.03501(14) Uani 1 1 d . . . . .
Ge1 Ge 0.500000 0.250000 0.875000 0.0193(2) Uani 1 4 d S T P . .
Co1 Co 0.65102(6) 0.54049(6) 0.60305(4) 0.0405(2) Uani 1 1 d . . . . .
O1 O 0.50238(17) 0.33506(18) 0.83173(13) 0.0210(6) Uani 1 1 d . . . . .
O8 O 0.6698(2) 0.1665(2) 0.82719(15) 0.0309(7) Uani 1 1 d . . . . .
O2 O 0.5051(2) 0.3809(2) 0.72661(15) 0.0317(7) Uani 1 1 d . . . . .
O9 O 0.7136(2) 0.3246(2) 0.94176(16) 0.0321(7) Uani 1 1 d . . . . .
O5 O 0.5928(2) 0.2479(2) 0.74829(15) 0.0302(7) Uani 1 1 d . . . . .
O3 O 0.5875(2) 0.4585(2) 0.80952(15) 0.0304(7) Uani 1 1 d . . . . .
O6 O 0.6738(2) 0.3230(2) 0.82797(15) 0.0298(7) Uani 1 1 d . . . . .
O7 O 0.6600(2) 0.1009(2) 0.71632(18) 0.0396(9) Uani 1 1 d . . . . .
O4 O 0.6696(2) 0.3925(2) 0.71859(16) 0.0354(8) Uani 1 1 d . . . . .
O12 O 0.6654(3) 0.5273(3) 0.52172(19) 0.0479(10) Uani 1 1 d . . . . .
O10 O 0.8112(2) 0.2412(3) 0.86683(18) 0.0391(8) Uani 1 1 d . . . . .
O11 O 0.5481(3) 0.5834(3) 0.5840(2) 0.0542(11) Uani 1 1 d . . . . .
N4 N 0.6972(3) 0.6478(3) 0.5947(3) 0.0506(13) Uani 1 1 d . . . . .
H4A H 0.707846 0.657044 0.557629 0.061 Uiso 1 1 calc R U . . .
H4B H 0.742265 0.650905 0.615105 0.061 Uiso 1 1 calc R U . . .
H4C H 0.662363 0.684124 0.607481 0.061 Uiso 1 1 calc R U . . .
O13 O 0.4721(3) 0.6063(4) 0.5078(3) 0.0675(14) Uani 1 1 d . . . . .
O14 O 0.6018(4) 0.5579(3) 0.4406(2) 0.0666(14) Uani 1 1 d . . . . .
N3 N 0.7575(3) 0.4979(3) 0.6215(2) 0.0446(12) Uani 1 1 d . . . . .
H3A H 0.787944 0.498403 0.589932 0.054 Uiso 1 1 calc R U . . .
H3B H 0.752849 0.447787 0.634335 0.054 Uiso 1 1 calc R U . . .
H3C H 0.780194 0.528142 0.648647 0.054 Uiso 1 1 calc R U . . .
N1 N 0.6016(4) 0.4327(3) 0.6063(3) 0.0537(14) Uani 1 1 d . . . . .
H1A H 0.554261 0.433721 0.588636 0.064 Uiso 1 1 calc R U . . .
H1B H 0.594909 0.418299 0.643021 0.064 Uiso 1 1 calc R U . . .
H1C H 0.633527 0.397432 0.588811 0.064 Uiso 1 1 calc R U . . .
N2 N 0.6295(4) 0.5594(4) 0.6849(2) 0.0529(13) Uani 1 1 d . . . . .
H2A H 0.579150 0.545568 0.692950 0.063 Uiso 1 1 calc R U . . .
H2B H 0.636579 0.611158 0.692917 0.063 Uiso 1 1 calc R U . . .
H2C H 0.662952 0.530142 0.706210 0.063 Uiso 1 1 calc R U . . .
O16 O 0.6223(5) 0.7377(5) 0.4955(4) 0.100(2) Uani 1 1 d G . . . .
H16A H 0.590044 0.722863 0.469161 0.150 Uiso 1 1 d G U . . .
H16B H 0.593291 0.763918 0.519047 0.150 Uiso 1 1 d G U . . .
C1 C 0.5361(4) 0.5845(4) 0.5305(3) 0.0521(15) Uani 1 1 d . . . . .
C2 C 0.6065(4) 0.5548(4) 0.4927(3) 0.0514(15) Uani 1 1 d . . . . .
O15 O 1.000000 0.250000 0.8857(9) 0.177(8) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 2.277(3) . ?
Mo1 O2 1.921(4) . ?
Mo1 O5 1.919(3) . ?
Mo1 O3 1.934(3) . ?
Mo1 O6 1.928(4) . ?
Mo1 O4 1.681(4) . ?
Mo2 O1 2.290(3) 11_667 ?
Mo2 O8 1.953(4) . ?
Mo2 O9 1.921(4) . ?
Mo2 O3 1.953(4) 11_667 ?
Mo2 O6 1.896(4) . ?
Mo2 O10 1.682(4) . ?
Mo3 O1 2.288(3) 6_554 ?
Mo3 O8 1.895(4) . ?
Mo3 O2 1.986(4) 6_554 ?
Mo3 O9 1.959(4) 11_667 ?
Mo3 O5 1.909(3) . ?
Mo3 O7 1.681(4) . ?
Ge1 O1 1.737(3) . ?
Ge1 O1 1.737(3) 16_657 ?
Ge1 O1 1.737(3) 6_554 ?
Ge1 O1 1.737(3) 11_667 ?
Co1 O12 1.912(5) . ?
Co1 O11 1.911(5) . ?
Co1 N4 1.956(6) . ?
Co1 N3 1.960(5) . ?
Co1 N1 1.979(5) . ?
Co1 N2 1.956(6) . ?
O12 C2 1.276(9) . ?
O11 C1 1.256(8) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
O13 C1 1.243(9) . ?
O14 C2 1.210(8) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
O16 H16A 0.8500 . ?
O16 H16B 0.8500 . ?
C1 C2 1.545(10) . ?

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
O2 Mo1 O1 74.34(13) . . ?
O2 Mo1 O3 88.57(15) . . ?
O2 Mo1 O6 159.57(15) . . ?
O5 Mo1 O1 85.07(13) . . ?
O5 Mo1 O2 89.45(15) . . ?
O5 Mo1 O3 158.83(14) . . ?
O5 Mo1 O6 85.36(15) . . ?
O3 Mo1 O1 74.10(12) . . ?
O6 Mo1 O1 85.52(13) . . ?
O6 Mo1 O3 89.21(14) . . ?
O4 Mo1 O1 170.23(15) . . ?
O4 Mo1 O2 99.55(17) . . ?
O4 Mo1 O5 102.69(17) . . ?
O4 Mo1 O3 98.43(17) . . ?
O4 Mo1 O6 100.86(17) . . ?
O8 Mo2 O1 84.96(13) . 11_667 ?
O9 Mo2 O1 74.15(13) . 11_667 ?
O9 Mo2 O8 159.00(14) . . ?
O9 Mo2 O3 88.48(15) . 11_667 ?
O3 Mo2 O1 73.46(12) 11_667 11_667 ?
O3 Mo2 O8 87.56(15) 11_667 . ?
O6 Mo2 O1 85.42(13) . 11_667 ?
O6 Mo2 O8 85.36(15) . . ?
O6 Mo2 O9 90.80(15) . . ?
O6 Mo2 O3 158.24(14) . 11_667 ?
O10 Mo2 O1 169.29(16) . 11_667 ?
O10 Mo2 O8 101.44(17) . . ?
O10 Mo2 O9 99.53(18) . . ?
O10 Mo2 O3 98.05(17) . 11_667 ?
O10 Mo2 O6 103.52(18) . . ?
O8 Mo3 O1 86.21(13) . 6_554 ?
O8 Mo3 O2 159.07(14) . 6_554 ?
O8 Mo3 O9 89.94(15) . 11_667 ?
O8 Mo3 O5 86.80(15) . . ?
O2 Mo3 O1 72.95(12) 6_554 6_554 ?
O9 Mo3 O1 73.53(13) 11_667 6_554 ?
O9 Mo3 O2 86.03(15) 11_667 6_554 ?
O5 Mo3 O1 85.29(13) . 6_554 ?
O5 Mo3 O2 89.55(15) . 6_554 ?
O5 Mo3 O9 158.75(15) . 11_667 ?
O7 Mo3 O1 168.67(16) . 6_554 ?
O7 Mo3 O8 102.70(18) . . ?
O7 Mo3 O2 98.22(18) . 6_554 ?
O7 Mo3 O9 99.19(17) . 11_667 ?
O7 Mo3 O5 102.01(17) . . ?
O1 Ge1 O1 109.51(19) 6_554 . ?
O1 Ge1 O1 109.51(19) 11_667 16_657 ?
O1 Ge1 O1 109.45(10) 16_657 . ?
O1 Ge1 O1 109.45(10) 11_667 . ?
O1 Ge1 O1 109.45(10) 6_554 11_667 ?
O1 Ge1 O1 109.45(10) 6_554 16_657 ?
O12 Co1 N4 87.6(2) . . ?
O12 Co1 N3 93.4(2) . . ?
O12 Co1 N1 89.2(2) . . ?
O12 Co1 N2 175.7(2) . . ?
O11 Co1 O12 85.9(2) . . ?
O11 Co1 N4 89.3(2) . . ?
O11 Co1 N3 178.9(2) . . ?
O11 Co1 N1 88.6(2) . . ?
O11 Co1 N2 89.9(2) . . ?
N4 Co1 N3 89.8(2) . . ?
N4 Co1 N1 176.3(3) . . ?
N3 Co1 N1 92.3(2) . . ?
N2 Co1 N4 91.2(3) . . ?
N2 Co1 N3 90.8(2) . . ?
N2 Co1 N1 91.9(3) . . ?
Mo1 O1 Mo2 93.99(11) . 16_657 ?
Mo1 O1 Mo3 94.49(11) . 6_554 ?
Mo3 O1 Mo2 93.58(11) 6_554 16_657 ?
Ge1 O1 Mo1 122.59(15) . . ?
Ge1 O1 Mo2 122.75(15) . 16_657 ?
Ge1 O1 Mo3 121.76(15) . 6_554 ?
Mo3 O8 Mo2 151.00(19) . . ?
Mo1 O2 Mo3 118.18(17) . 6_554 ?
Mo2 O9 Mo3 118.64(17) . 16_657 ?
Mo3 O5 Mo1 151.9(2) . . ?
Mo1 O3 Mo2 118.44(17) . 16_657 ?
Mo2 O6 Mo1 153.29(19) . . ?
C2 O12 Co1 112.4(4) . . ?
C1 O11 Co1 112.1(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 . . ?
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 . . ?
H16A O16 H16B 104.5 . . ?
O11 C1 C2 115.7(6) . . ?
O13 C1 O11 123.9(7) . . ?
O13 C1 C2 120.4(7) . . ?
O12 C2 C1 113.6(6) . . ?
O14 C2 O12 126.2(7) . . ?
O14 C2 C1 120.2(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O12 C2 O14 176.1(6) . . . . ?
Co1 O12 C2 C1 -5.2(7) . . . . ?
Co1 O11 C1 O13 176.5(6) . . . . ?
Co1 O11 C1 C2 -2.2(7) . . . . ?
O1 Mo2 O6 Mo1 -59.3(4) 11_667 . . . ?
O1 Mo3 O8 Mo2 -61.4(4) 6_554 . . . ?
O1 Ge1 O1 Mo1 59.75(7) 11_667 . . . ?
O1 Ge1 O1 Mo1 179.78(19) 16_657 . . . ?
O1 Ge1 O1 Mo1 -60.23(13) 6_554 . . . ?
O1 Ge1 O1 Mo2 -60.9(2) 11_667 . . 16_657 ?
O1 Ge1 O1 Mo2 179.1(2) 6_554 . . 16_657 ?
O1 Ge1 O1 Mo2 59.2(2) 16_657 . . 16_657 ?
O1 Ge1 O1 Mo3 60.10(13) 6_554 . . 6_554 ?
O1 Ge1 O1 Mo3 -179.91(19) 11_667 . . 6_554 ?
O1 Ge1 O1 Mo3 -59.89(7) 16_657 . . 6_554 ?
O8 Mo2 O6 Mo1 26.0(4) . . . . ?
O2 Mo3 O8 Mo2 -56.2(7) 6_554 . . . ?
O9 Mo2 O6 Mo1 -133.3(4) . . . . ?
O9 Mo3 O8 Mo2 -134.9(4) 11_667 . . . ?
O5 Mo3 O8 Mo2 24.1(4) . . . . ?
O3 Mo2 O6 Mo1 -45.4(7) 11_667 . . . ?
O7 Mo3 O8 Mo2 125.7(4) . . . . ?
O10 Mo2 O6 Mo1 126.7(4) . . . . ?
O11 C1 C2 O12 5.2(9) . . . . ?
O11 C1 C2 O14 -176.0(7) . . . . ?
O13 C1 C2 O12 -173.7(6) . . . . ?
O13 C1 C2 O14 5.1(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.585
_oxdiff_exptl_absorpt_empirical_full_min 0.471
####################################################################### 
# 
# 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_exp_7898
_database_code_depnum_ccdc_archive 'CCDC 2514656'
loop_
_audit_author_name
_audit_author_address
'Dino Kuzman'
;University of Zagreb
Croatia
;
_audit_update_record             
;
2025-12-10 deposited with the CCDC.	2026-01-20 downloaded from the CCDC.
;
_audit_creation_date             2025-12-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo12 O40 Si, 4(C6 H16 Co N4 O4), 12[H2O]'
_chemical_formula_sum            'C24 H88 Co4 Mo12 N16 O68 Si'
_chemical_formula_weight         3104.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Si Mo12 O62 Co4 N16 C24 H50'
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'
Si Si 0.2541 0.3302 '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                   13.0853(3)
_cell_length_b                   12.0278(3)
_cell_length_c                   25.9811(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.415(3)
_cell_angle_gamma                90
_cell_volume                     4081.84(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5993
_cell_measurement_temperature    169.98(10)
_cell_measurement_theta_max      78.2130
_cell_measurement_theta_min      3.6950
_cell_oxdiff_angle_alpha         89.9812(19)
_cell_oxdiff_angle_beta          93.408(2)
_cell_oxdiff_angle_gamma         90.008(2)
_cell_oxdiff_length_a            13.0854(3)
_cell_oxdiff_length_b            12.0252(3)
_cell_oxdiff_length_c            25.9807(6)
_cell_oxdiff_measurement_reflns_used 6101
_cell_oxdiff_volume              4080.94(17)
_shelx_estimated_absorpt_T_max   0.558
_shelx_estimated_absorpt_T_min   0.137
_exptl_absorpt_coefficient_mu    22.021
_exptl_absorpt_correction_T_max  0.642
_exptl_absorpt_correction_T_min  0.070
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3028
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0174
1 0 0 0.0391
0 -1 0 0.0808
0 1 0 0.0688
0 0 1 0.0191
0 0 -1 0.0153

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_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
-0.9998 0.0004 0.0002 -0.0134 -0.0536 0.1042
0.9998 -0.0004 -0.0002 0.0134 0.0536 -0.1042
0.0001 -1.0005 0.0015 0.0137 0.1126 0.0597
-0.0001 1.0005 -0.0015 -0.0137 -0.1126 -0.0597
0.0002 0.0004 0.9998 -0.0582 0.0103 -0.0062
-0.0002 -0.0004 -0.9998 0.0582 -0.0103 0.0062

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1403
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            53526
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.289
_diffrn_reflns_theta_min         4.998
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -68.00   0.50    3.50    --  -47.74 152.00  10.00   70
  2  ω    -82.00 -56.00   0.50    3.50    --  -47.74 122.00-149.00   52
  3  ω    -52.00 -19.00   0.50    3.50    --  -47.74 122.00-149.00   66
  4  ω    -92.00 -56.00   0.50    3.50    --  -47.74-152.00 -31.00   72
  5  ω     32.00  59.00   0.50    3.50    --   47.74-122.00 128.00   54
  6  ω     49.00  94.00   0.50    3.50    --   47.74-152.00 -31.00   90
  7  ω   -125.00-100.00   0.50   14.00    --  -91.75-152.00 -31.00   50
  8  ω   -143.00-118.00   0.50   14.00    --  -91.75-122.00 128.00   50
  9  ω    130.00 162.00   0.50   14.00    --  113.25 152.00  10.00   64
 10  ω     65.00  90.00   0.50   14.00    --  113.25-152.00 -31.00   50
 11  ω     76.00 101.00   0.50   14.00    --  113.25-122.00 128.00   50
 12  ω    113.00 138.00   0.50   14.00    --  113.25 122.00-149.00   50
 13  ω   -119.00 -88.00   0.50    3.50    --  -47.74 -77.00  60.00   62
 14  ω    -24.00  18.00   0.50    3.50    --  -47.74  19.00   0.00   84
 15  ω   -119.00 -92.00   0.50    3.50    --  -47.74 -77.00 150.00   54
 16  ω   -115.00 -90.00   0.50    3.50    --  -47.74 -77.00 -60.00   50
 17  ω   -119.00 -94.00   0.50    3.50    --  -47.74-125.00 -60.00   50
 18  ω    -49.00 -20.00   0.50   14.00    --  -91.75  45.00-120.00   58
 19  ω    -76.00 -51.00   0.50   14.00    --  -91.75 122.00-149.00   50
 20  ω    -51.00 -26.00   0.50   14.00    --  -91.75  45.00  60.00   50
 21  ω    100.00 126.00   0.50   14.00    --  113.25 125.00 150.00   52
 22  ω     44.00  70.00   0.50   14.00    --  113.25-125.00 150.00   52
 23  ω     42.00  69.00   0.50   14.00    --  113.25 -61.00-180.00   54
 24  ω     80.00 111.00   0.50   14.00    --  113.25-125.00 150.00   62
 25  ω     58.00  83.00   0.50   14.00    --  113.25 -95.00-180.00   50
 26  ω    132.00 177.00   0.50   14.00    --  113.25  61.00  30.00   90
 27  ω    106.00 150.00   0.50   14.00    --  113.25  61.00 -60.00   88
 28  ω     95.00 130.00   0.50   14.00    --  113.25 125.00 -60.00   70
 29  ω     52.00 106.00   0.50   14.00    --  113.25 -95.00  30.00  108
 30  ω    105.00 137.00   0.50   14.00    --  113.25  61.00 -30.00   64
 31  ω    120.00 146.00   0.50   14.00    --  113.25  30.00  30.00   52
 32  ω    100.00 144.00   0.50   14.00    --  113.25  77.00-120.00   88
 33  ω     91.00 138.00   0.50   14.00    --  113.25  77.00 -60.00   94
 34  ω    134.00 178.00   0.50   14.00    --  113.25 125.00 -60.00   88
 35  ω    105.00 153.00   0.50   14.00    --  113.25  45.00 -60.00   96
 36  ω     55.00 103.00   0.50   14.00    --  113.25 -77.00  60.00   96
 37  ω    101.00 175.00   0.50   14.00    --  113.25  61.00   0.00  148
 38  ω     42.00  84.00   0.50   14.00    --  113.25 -81.00 -94.81   84
 39  ω    100.00 125.00   0.50   14.00    --  113.25 -81.00 -94.81   50
 40  ω     46.00  86.00   0.50   14.00    --  113.25 -95.00-150.00   80
 41  ω     48.00  98.00   0.50   14.00    --  113.25 -77.00 -90.00  100
 42  ω    108.00 177.00   0.50   14.00    --  113.25 125.00-180.00  138
 43  ω     96.00 121.00   0.50   14.00    --  113.25 125.00   0.00   50
 44  ω    132.00 170.00   0.50   14.00    --  113.25  60.00   8.12   76
 45  ω     67.00 104.00   0.50   14.00    --  113.25 -77.00-120.00   74
 46  ω     73.00 116.00   0.50   14.00    --  113.25 -83.00-175.67   86
 47  ω    139.00 165.00   0.50   14.00    --  113.25 125.00   0.00   52
 48  ω     55.00  80.00   0.50   14.00    --  113.25 -95.00 -30.00   50
 49  ω    108.00 144.00   0.50   14.00    --  113.25  15.00-150.00   72
 50  ω    117.00 153.00   0.50   14.00    --  113.25  61.00  60.00   72
 51  ω    103.00 159.00   0.50   14.00    --  113.25  30.00 150.00  112
 52  ω    116.00 178.00   0.50   14.00    --  113.25  61.00 -90.00  124
 53  ω    107.00 137.00   0.50   14.00    --  113.25  45.00-120.00   60
 54  ω    135.00 168.00   0.50   14.00    --  113.25  61.00  90.00   66
 55  ω    141.00 167.00   0.50   14.00    --  113.25 125.00 150.00   52
 56  ω     63.00 101.00   0.50   14.00    --  113.25 -95.00-120.00   76
 57  ω    108.00 133.00   0.50   14.00    --  113.25  45.00  60.00   50
 58  ω    153.00 178.00   0.50   14.00    --  113.25  30.00 -30.00   50
 59  ω    132.00 158.00   0.50   14.00    --  113.25  15.00  60.00   52
 60  ω    152.00 177.00   0.50   14.00    --  113.25  61.00-180.00   50
 61  ω     59.00 109.00   0.50   14.00    --  113.25 -80.00 -30.86  100
 62  ω     42.00  67.00   0.50   14.00    --  113.25 -61.00 -90.00   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      0.0133928000
_diffrn_orient_matrix_UB_12      -0.0137726000
_diffrn_orient_matrix_UB_13      -0.0581587000
_diffrn_orient_matrix_UB_21      0.0535790000
_diffrn_orient_matrix_UB_22      -0.1125242000
_diffrn_orient_matrix_UB_23      0.0103844000
_diffrn_orient_matrix_UB_31      -0.1042025000
_diffrn_orient_matrix_UB_32      -0.0596564000
_diffrn_orient_matrix_UB_33      -0.0061312000
_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                7344
_reflns_number_total             8760
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 41.123a 64-bit (release 20-01-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.039
_refine_diff_density_min         -2.793
_refine_diff_density_rms         0.252
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         8760
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0766
_refine_ls_restrained_S_all      1.051
_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)+(0.1250P)²+26.6924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2144
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2. Restrained distances
 O9A-O25_$1
 2.9 with sigma of 0.0001
3. Uiso/Uaniso restraints and constraints
Uanis(O14B) = Uanis(O14A)
Uanis(O17B) = Uanis(O17A)
Uanis(O21B) = Uanis(O21A)
Uanis(O19A) = Uanis(O19B)
Uanis(O20B) = Uanis(O20A)
Uanis(O6B) = Uanis(O6A)
Uanis(O15A) = Uanis(O15B)
Uanis(O9B) = Uanis(O9A)
Uanis(O8A) = Uanis(O8B)
Uanis(O7A) = Uanis(O7B)
Uanis(O12B) = Uanis(O12A)
4. Others
 Fixed Sof: O3(0.5) O2(0.5) O1(0.5) O4(0.5) O21A(0.5) O21B(0.5) O17A(0.5)
 O17B(0.5) O19B(0.5) O19A(0.5) O14B(0.5) O14A(0.5) O20A(0.5) O20B(0.5) O6A(0.5)
 O6B(0.5) O15A(0.5) O15B(0.5) O9A(0.5) O9B(0.5) O8A(0.5) O8B(0.5) O7A(0.5)
 O7B(0.5) O12B(0.5) O12A(0.5)
5.a Secondary CH2 refined with riding coordinates:
 N6(H6A,H6B), N3(H3A,H3B), N2(H2A,H2B), N5(H5A,H5B), N7(H7A,H7B), N8(H8A,H8B),
 N1(H1A,H1B), N4(H4A,H4B), C3(H3C,H3D), C8(H8C,H8D), C7(H7C,H7D), C4(H4C,H4D),
 C10(H10A,H10B), C9(H9A,H9B), C2(H2C,H2D), C1(H1C,H1D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo2 Mo 0.37344(6) 0.34423(6) 0.40170(3) 0.0369(2) Uani 1 1 d . . . . .
Mo1 Mo 0.22980(5) 0.47361(7) 0.49593(3) 0.0410(2) Uani 1 1 d . . . . .
Mo3 Mo 0.63438(6) 0.40738(6) 0.39579(3) 0.0413(2) Uani 1 1 d . . . . .
Mo04 Mo 0.34920(6) 0.63766(9) 0.40389(3) 0.0490(2) Uani 1 1 d . . . . .
Mo5 Mo 0.44518(7) 0.78592(7) 0.51254(4) 0.0515(3) Uani 1 1 d . . . . .
Mo4 Mo 0.61480(8) 0.69491(9) 0.42104(3) 0.0535(3) Uani 1 1 d . . . . .
Co2 Co 0.91209(9) 0.47534(10) 0.25085(5) 0.0261(3) Uani 1 1 d . . . . .
Co1 Co 0.12326(10) 0.95163(11) 0.30290(5) 0.0285(3) Uani 1 1 d . . . . .
Si1 Si 0.500000 0.500000 0.500000 0.0271(6) Uani 1 2 d S . P . .
O28 O 0.9011(4) 0.3323(5) 0.2812(2) 0.0324(12) Uani 1 1 d . . . . .
O23 O 0.0906(4) 0.8107(5) 0.2715(2) 0.0314(12) Uani 1 1 d . . . . .
O24 O 0.2626(4) 0.9147(5) 0.2929(2) 0.0296(11) Uani 1 1 d . . . . .
O25 O 0.1715(5) 0.6585(4) 0.24533(12) 0.0333(12) Uani 1 1 d . . . . .
O26 O 0.3513(4) 0.7848(5) 0.2540(3) 0.0355(13) Uani 1 1 d . . . . .
O27 O 0.7836(4) 0.4403(5) 0.2147(3) 0.0326(12) Uani 1 1 d . . . . .
O29 O 0.6751(5) 0.2979(6) 0.2048(3) 0.0392(14) Uani 1 1 d . . . . .
O30 O 0.7931(5) 0.1885(6) 0.2809(3) 0.0437(16) Uani 1 1 d . . . . .
O16 O 0.6616(6) 0.7813(6) 0.3777(3) 0.0464(17) Uani 1 1 d . . . . .
O11 O 0.5156(6) 0.3865(10) 0.3688(4) 0.071(3) Uani 1 1 d . . . . .
N6 N 0.9826(5) 0.4127(6) 0.1934(3) 0.0323(14) Uani 1 1 d . . . . .
H6A H 1.039261 0.375121 0.205657 0.039 Uiso 1 1 calc R U . . .
H6B H 0.940549 0.363872 0.175711 0.039 Uiso 1 1 calc R U . . .
N3 N -0.0233(6) 0.9814(6) 0.3033(3) 0.0382(17) Uani 1 1 d . . . . .
H3A H -0.056297 0.922772 0.316954 0.046 Uiso 1 1 calc R U . . .
H3B H -0.034958 1.043033 0.322392 0.046 Uiso 1 1 calc R U . . .
N2 N 0.1686(6) 1.0894(6) 0.3383(3) 0.0363(16) Uani 1 1 d . . . . .
H2A H 0.221248 1.120502 0.322035 0.044 Uiso 1 1 calc R U . . .
H2B H 0.116224 1.139202 0.338021 0.044 Uiso 1 1 calc R U . . .
N5 N 0.9186(6) 0.6158(6) 0.2140(3) 0.0347(15) Uani 1 1 d . . . . .
H5A H 0.859791 0.654889 0.217133 0.042 Uiso 1 1 calc R U . . .
H5B H 0.971932 0.657215 0.227360 0.042 Uiso 1 1 calc R U . . .
N7 N 1.0390(6) 0.4971(6) 0.2917(3) 0.0366(16) Uani 1 1 d . . . . .
H7A H 1.064466 0.430301 0.302790 0.044 Uiso 1 1 calc R U . . .
H7B H 1.086031 0.530004 0.272188 0.044 Uiso 1 1 calc R U . . .
N8 N 0.8445(6) 0.5443(6) 0.3075(3) 0.0364(16) Uani 1 1 d . . . . .
H8A H 0.826260 0.615214 0.298925 0.044 Uiso 1 1 calc R U . . .
H8B H 0.786689 0.505734 0.313776 0.044 Uiso 1 1 calc R U . . .
O22 O 0.2721(7) 0.7005(8) 0.3612(3) 0.062(2) Uani 1 1 d . . . . .
N1 N 0.1279(7) 0.8842(7) 0.3714(3) 0.0396(17) Uani 1 1 d . . . . .
H1A H 0.067479 0.849329 0.376238 0.048 Uiso 1 1 calc R U . . .
H1B H 0.178798 0.832628 0.374145 0.048 Uiso 1 1 calc R U . . .
N4 N 0.1168(5) 1.0291(6) 0.2365(3) 0.0338(15) Uani 1 1 d . . . . .
H4A H 0.165725 1.082861 0.236780 0.041 Uiso 1 1 calc R U . . .
H4B H 0.128876 0.980160 0.210839 0.041 Uiso 1 1 calc R U . . .
C5 C 0.1712(6) 0.7555(7) 0.2610(3) 0.0293(16) Uani 1 1 d . . . . .
C6 C 0.2717(6) 0.8207(7) 0.2691(3) 0.0273(15) Uani 1 1 d . . . . .
O13 O 0.7052(7) 0.3618(11) 0.3481(4) 0.078(3) Uani 1 1 d . . . . .
C12 C 0.8192(6) 0.2802(7) 0.2657(4) 0.0328(17) Uani 1 1 d . . . . .
O5 O 0.1060(6) 0.4473(9) 0.4938(5) 0.076(3) Uani 1 1 d . . . . .
C11 C 0.7510(6) 0.3414(7) 0.2247(4) 0.0342(18) Uani 1 1 d . . . . .
O18 O 0.4266(8) 0.9193(7) 0.5204(5) 0.074(3) Uani 1 1 d . . . . .
C3 C -0.0597(7) 0.9989(8) 0.2491(4) 0.040(2) Uani 1 1 d . . . . .
H3C H -0.129934 1.029845 0.247071 0.048 Uiso 1 1 calc R U . . .
H3D H -0.060189 0.927801 0.229872 0.048 Uiso 1 1 calc R U . . .
C8 C 1.0126(7) 0.5022(8) 0.1585(4) 0.0380(19) Uani 1 1 d . . . . .
H8C H 1.016872 0.473166 0.123066 0.046 Uiso 1 1 calc R U . . .
H8D H 1.080391 0.532470 0.170267 0.046 Uiso 1 1 calc R U . . .
C7 C 0.9323(7) 0.5918(9) 0.1594(4) 0.043(2) Uani 1 1 d . . . . .
H7C H 0.955065 0.659264 0.141558 0.051 Uiso 1 1 calc R U . . .
H7D H 0.867213 0.565817 0.142120 0.051 Uiso 1 1 calc R U . . .
C4 C 0.0141(7) 1.0799(8) 0.2269(4) 0.0389(19) Uani 1 1 d . . . . .
H4C H -0.001905 1.090222 0.189441 0.047 Uiso 1 1 calc R U . . .
H4D H 0.010756 1.153068 0.244161 0.047 Uiso 1 1 calc R U . . .
C10 C 0.9153(9) 0.5447(11) 0.3544(4) 0.052(3) Uani 1 1 d . . . . .
H10A H 0.894008 0.601778 0.379012 0.063 Uiso 1 1 calc R U . . .
H10B H 0.914901 0.471235 0.371548 0.063 Uiso 1 1 calc R U . . .
C9 C 1.0187(9) 0.5700(11) 0.3374(5) 0.056(3) Uani 1 1 d . . . . .
H9A H 1.070708 0.555684 0.365881 0.067 Uiso 1 1 calc R U . . .
H9B H 1.022942 0.649344 0.327561 0.067 Uiso 1 1 calc R U . . .
C2 C 0.2021(13) 1.0610(11) 0.3917(5) 0.066(3) Uani 1 1 d . . . . .
H2C H 0.275797 1.041864 0.393338 0.079 Uiso 1 1 calc R U . . .
H2D H 0.193237 1.126522 0.414050 0.079 Uiso 1 1 calc R U . . .
O3 O 0.5063(8) 0.4059(9) 0.4583(4) 0.026(2) Uani 0.5 1 d . . P A .
O2 O 0.6007(9) 0.5169(10) 0.4663(5) 0.033(2) Uani 0.5 1 d . . P A .
C1 C 0.1463(17) 0.9706(13) 0.4105(6) 0.083(5) Uani 1 1 d . . . . .
H1C H 0.079865 0.997847 0.421841 0.100 Uiso 1 1 calc R U . . .
H1D H 0.184813 0.938272 0.440893 0.100 Uiso 1 1 calc R U . . .
O1 O 0.4800(9) 0.6247(9) 0.4690(5) 0.031(2) Uani 0.5 1 d . . P A .
O4 O 0.4015(10) 0.4838(10) 0.4639(5) 0.033(2) Uani 0.5 1 d . . P A .
O21A O 0.4658(10) 0.7129(11) 0.3775(5) 0.0343(18) Uani 0.5 1 d . . P A -1
O21B O 0.4813(10) 0.6481(11) 0.3958(5) 0.0343(18) Uani 0.5 1 d . . P A 1
O17A O 0.5510(10) 0.8255(12) 0.4598(6) 0.041(2) Uani 0.5 1 d . . P A -1
O17B O 0.5668(11) 0.7573(12) 0.4718(6) 0.041(2) Uani 0.5 1 d . . P A 1
O19B O 0.3688(11) 0.7178(12) 0.4653(6) 0.043(2) Uani 0.5 1 d . . P A 1
O19A O 0.3468(11) 0.7876(12) 0.4510(6) 0.043(2) Uani 0.5 1 d . . P A -1
O14B O 0.6046(11) 0.5578(11) 0.3907(5) 0.037(2) Uani 0.5 1 d . . P A 1
O14A O 0.6570(11) 0.5569(11) 0.3751(5) 0.037(2) Uani 0.5 1 d . . P A -1
O20A O 0.3657(8) 0.7266(10) 0.5616(6) 0.038(2) Uani 0.5 1 d . . P A 1
O20B O 0.3221(8) 0.7296(10) 0.5289(6) 0.038(2) Uani 0.5 1 d . . P A -1
O6A O 0.2217(10) 0.5637(11) 0.5588(5) 0.0361(19) Uani 0.5 1 d . . P B -1
O6B O 0.2757(10) 0.5552(11) 0.5444(5) 0.0361(19) Uani 0.5 1 d . . P B 1
O15A O 0.7524(10) 0.6554(11) 0.4548(5) 0.037(2) Uani 0.5 1 d . . P A -1
O15B O 0.6991(10) 0.6583(11) 0.4665(5) 0.037(2) Uani 0.5 1 d . . P A 1
O9A O 0.3353(17) 0.2705(6) 0.35366(14) 0.065(6) Uani 0.5 1 d D . P C 1
O9B O 0.3009(16) 0.294(2) 0.3467(7) 0.065(6) Uani 0.5 1 d . . P C -1
O8A O 0.2491(14) 0.3534(16) 0.4364(7) 0.045(3) Uani 0.5 1 d . . P B -1
O8B O 0.2873(14) 0.3795(16) 0.4494(7) 0.045(3) Uani 0.5 1 d . . P B 1
O7A O 0.2222(12) 0.5726(17) 0.4406(7) 0.045(3) Uani 0.5 1 d . . P A -1
O7B O 0.2645(12) 0.5886(16) 0.4562(7) 0.045(3) Uani 0.5 1 d . . P A 1
O12B O 0.3706(14) 0.5098(15) 0.3864(6) 0.038(3) Uani 0.5 1 d . . P A 1
O12A O 0.3367(14) 0.4929(15) 0.3687(6) 0.038(3) Uani 0.5 1 d . . P A -1
O10 O 0.4242(9) 0.2318(8) 0.4416(6) 0.095(4) 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
Mo2 O11 2.154(9) . ?
Mo2 O3 2.331(11) . ?
Mo2 O4 2.345(12) . ?
Mo2 O9A 1.587(7) . ?
Mo2 O9B 1.775(17) . ?
Mo2 O8A 1.909(18) . ?
Mo2 O8B 1.776(18) . ?
Mo2 O12B 2.030(18) . ?
Mo2 O12A 2.029(17) . ?
Mo2 O10 1.806(9) . ?
Mo1 O5 1.649(8) . ?
Mo1 O2 2.374(12) 3_666 ?
Mo1 O4 2.444(12) . ?
Mo1 O6A 1.968(13) . ?
Mo1 O6B 1.680(13) . ?
Mo1 O15B 2.055(14) 3_666 ?
Mo1 O8A 2.143(18) . ?
Mo1 O8B 1.849(18) . ?
Mo1 O7A 1.864(16) . ?
Mo1 O7B 1.801(17) . ?
Mo3 O11 1.685(10) . ?
Mo3 O13 1.682(9) . ?
Mo3 O3 2.403(10) . ?
Mo3 O2 2.321(13) . ?
Mo3 O14B 1.853(14) . ?
Mo3 O14A 1.905(14) . ?
Mo3 O20A 1.955(11) 3_666 ?
Mo3 O6B 1.945(13) 3_666 ?
Mo04 O22 1.639(8) . ?
Mo04 O1 2.340(12) . ?
Mo04 O4 2.490(12) . ?
Mo04 O21A 1.935(12) . ?
Mo04 O21B 1.758(13) . ?
Mo04 O19B 1.869(16) . ?
Mo04 O19A 2.180(15) . ?
Mo04 O7A 2.116(17) . ?
Mo04 O7B 1.897(17) . ?
Mo04 O12B 1.633(18) . ?
Mo04 O12A 1.968(18) . ?
Mo5 O18 1.637(9) . ?
Mo5 O3 2.499(11) 3_666 ?
Mo5 O1 2.304(12) . ?
Mo5 O17A 2.062(13) . ?
Mo5 O17B 1.994(13) . ?
Mo5 O19B 1.740(16) . ?
Mo5 O19A 1.993(15) . ?
Mo5 O20A 1.837(11) . ?
Mo5 O20B 1.821(11) . ?
Mo5 O10 2.036(10) 3_666 ?
Mo4 O16 1.675(6) . ?
Mo4 O2 2.456(12) . ?
Mo4 O1 2.376(12) . ?
Mo4 O21A 2.205(13) . ?
Mo4 O21B 1.914(13) . ?
Mo4 O17A 2.068(14) . ?
Mo4 O17B 1.671(14) . ?
Mo4 O14B 1.829(14) . ?
Mo4 O14A 2.136(13) . ?
Mo4 O15A 2.012(13) . ?
Mo4 O15B 1.629(14) . ?
Co2 O28 1.902(6) . ?
Co2 O27 1.923(6) . ?
Co2 N6 1.952(7) . ?
Co2 N5 1.946(7) . ?
Co2 N7 1.935(8) . ?
Co2 N8 1.947(7) . ?
Co1 O23 1.918(6) . ?
Co1 O24 1.910(6) . ?
Co1 N3 1.951(8) . ?
Co1 N2 1.970(7) . ?
Co1 N1 1.952(8) . ?
Co1 N4 1.958(8) . ?
Si1 O3 1.571(11) . ?
Si1 O3 1.571(11) 3_666 ?
Si1 O2 1.637(13) 3_666 ?
Si1 O2 1.637(13) . ?
Si1 O1 1.714(11) . ?
Si1 O1 1.714(11) 3_666 ?
Si1 O4 1.560(13) . ?
Si1 O4 1.560(13) 3_666 ?
O28 C12 1.286(10) . ?
O23 C5 1.290(10) . ?
O24 C6 1.299(10) . ?
O25 C5 1.235(10) . ?
O26 C6 1.214(11) . ?
O27 C11 1.295(11) . ?
O29 C11 1.212(11) . ?
O30 C12 1.227(11) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 C8 1.475(12) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C3 1.475(14) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C2 1.470(15) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 C7 1.467(13) . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N7 C9 1.513(14) . ?
N8 H8A 0.9100 . ?
N8 H8B 0.9100 . ?
N8 C10 1.486(15) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C1 1.465(16) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C4 1.484(11) . ?
C5 C6 1.534(11) . ?
C12 C11 1.535(13) . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C3 C4 1.510(14) . ?
C8 H8C 0.9900 . ?
C8 H8D 0.9900 . ?
C8 C7 1.506(13) . ?
C7 H7C 0.9900 . ?
C7 H7D 0.9900 . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.480(17) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C2 C1 1.41(2) . ?
O3 O4 1.675(15) . ?
O2 O4 1.814(17) 3_666 ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
O21A O21B 0.929(17) . ?
O17A O17B 0.897(19) . ?
O19B O19A 0.957(18) . ?
O19B O20B 1.80(2) . ?
O14B O14A 0.816(16) . ?
O20A O20B 1.00(2) . ?
O6A O6B 0.826(16) . ?
O15A O15B 0.779(15) . ?
O9A O9B 0.55(3) . ?
O8A O8B 0.665(18) . ?
O7A O7B 0.69(2) . ?
O12B O12A 0.651(17) . ?

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
O11 Mo2 O3 63.0(4) . . ?
O11 Mo2 O4 90.1(4) . . ?
O3 Mo2 O4 42.0(4) . . ?
O9A Mo2 O11 93.4(8) . . ?
O9A Mo2 O3 149.5(8) . . ?
O9A Mo2 O4 166.3(6) . . ?
O9A Mo2 O9B 17.7(10) . . ?
O9A Mo2 O8A 99.6(9) . . ?
O9A Mo2 O8B 120.0(9) . . ?
O9A Mo2 O12B 113.1(5) . . ?
O9A Mo2 O12A 96.0(5) . . ?
O9A Mo2 O10 97.0(5) . . ?
O9B Mo2 O11 101.2(8) . . ?
O9B Mo2 O3 163.8(8) . . ?
O9B Mo2 O4 148.8(10) . . ?
O9B Mo2 O8A 88.3(9) . . ?
O9B Mo2 O8B 108.2(9) . . ?
O9B Mo2 O12B 100.1(10) . . ?
O9B Mo2 O12A 82.0(10) . . ?
O9B Mo2 O10 111.5(10) . . ?
O8A Mo2 O11 162.5(6) . . ?
O8A Mo2 O3 107.9(6) . . ?
O8A Mo2 O4 74.7(6) . . ?
O8A Mo2 O12B 91.7(8) . . ?
O8A Mo2 O12A 87.8(8) . . ?
O8B Mo2 O11 145.0(6) . . ?
O8B Mo2 O3 87.9(6) . . ?
O8B Mo2 O4 55.1(6) . . ?
O8B Mo2 O8A 20.4(6) . . ?
O8B Mo2 O12B 84.1(8) . . ?
O8B Mo2 O12A 86.6(8) . . ?
O8B Mo2 O10 90.3(9) . . ?
O12B Mo2 O11 72.4(6) . . ?
O12B Mo2 O3 79.4(5) . . ?
O12B Mo2 O4 55.5(5) . . ?
O12A Mo2 O11 79.2(6) . . ?
O12A Mo2 O3 97.8(6) . . ?
O12A Mo2 O4 71.5(5) . . ?
O12A Mo2 O12B 18.5(5) . . ?
O10 Mo2 O11 96.2(5) . . ?
O10 Mo2 O3 69.0(4) . . ?
O10 Mo2 O4 95.9(5) . . ?
O10 Mo2 O8A 93.8(8) . . ?
O10 Mo2 O12B 148.1(6) . . ?
O10 Mo2 O12A 166.5(6) . . ?
O5 Mo1 O2 156.3(5) . 3_666 ?
O5 Mo1 O4 156.9(5) . . ?
O5 Mo1 O6A 91.8(5) . . ?
O5 Mo1 O6B 116.4(6) . . ?
O5 Mo1 O15B 106.5(6) . 3_666 ?
O5 Mo1 O8A 90.3(6) . . ?
O5 Mo1 O8B 107.4(7) . . ?
O5 Mo1 O7A 95.1(7) . . ?
O5 Mo1 O7B 114.2(7) . . ?
O2 Mo1 O4 44.2(4) 3_666 . ?
O6A Mo1 O2 74.1(5) . 3_666 ?
O6A Mo1 O4 110.5(5) . . ?
O6A Mo1 O15B 94.4(5) . 3_666 ?
O6A Mo1 O8A 170.0(7) . . ?
O6B Mo1 O2 51.6(5) . 3_666 ?
O6B Mo1 O4 86.0(5) . . ?
O6B Mo1 O6A 24.6(5) . . ?
O6B Mo1 O15B 87.9(6) . 3_666 ?
O6B Mo1 O8A 152.0(7) . . ?
O6B Mo1 O8B 135.0(7) . . ?
O6B Mo1 O7A 101.8(8) . . ?
O6B Mo1 O7B 83.7(8) . . ?
O15B Mo1 O2 57.0(5) 3_666 3_666 ?
O15B Mo1 O4 78.5(5) 3_666 . ?
O15B Mo1 O8A 75.6(7) 3_666 . ?
O8A Mo1 O2 100.5(6) . 3_666 ?
O8A Mo1 O4 68.8(5) . . ?
O8B Mo1 O2 83.8(7) . 3_666 ?
O8B Mo1 O4 52.4(6) . . ?
O8B Mo1 O6A 157.5(7) . . ?
O8B Mo1 O15B 69.3(7) . 3_666 ?
O8B Mo1 O8A 17.2(6) . . ?
O8B Mo1 O7A 83.9(9) . . ?
O7A Mo1 O2 107.1(6) . 3_666 ?
O7A Mo1 O4 73.4(6) . . ?
O7A Mo1 O6A 106.6(8) . . ?
O7A Mo1 O15B 149.4(7) . 3_666 ?
O7A Mo1 O8A 83.0(8) . . ?
O7B Mo1 O2 86.5(6) . 3_666 ?
O7B Mo1 O4 59.9(6) . . ?
O7B Mo1 O6A 94.6(8) . . ?
O7B Mo1 O15B 137.9(6) . 3_666 ?
O7B Mo1 O8A 93.4(8) . . ?
O7B Mo1 O8B 88.2(9) . . ?
O7B Mo1 O7A 21.7(6) . . ?
O11 Mo3 O3 67.5(4) . . ?
O11 Mo3 O2 101.5(4) . . ?
O11 Mo3 O14B 86.1(6) . . ?
O11 Mo3 O14A 100.3(5) . . ?
O11 Mo3 O20A 94.7(5) . 3_666 ?
O11 Mo3 O6B 149.9(5) . 3_666 ?
O13 Mo3 O11 100.4(5) . . ?
O13 Mo3 O3 158.8(5) . . ?
O13 Mo3 O2 154.9(5) . . ?
O13 Mo3 O14B 112.8(6) . . ?
O13 Mo3 O14A 89.9(6) . . ?
O13 Mo3 O20A 99.6(6) . 3_666 ?
O13 Mo3 O6B 109.3(5) . 3_666 ?
O2 Mo3 O3 45.3(4) . . ?
O14B Mo3 O3 84.4(5) . . ?
O14B Mo3 O2 56.8(5) . . ?
O14B Mo3 O14A 25.0(5) . . ?
O14B Mo3 O20A 146.9(6) . 3_666 ?
O14B Mo3 O6B 86.9(6) . 3_666 ?
O14A Mo3 O3 108.9(5) . . ?
O14A Mo3 O2 74.1(5) . . ?
O14A Mo3 O20A 160.6(6) . 3_666 ?
O14A Mo3 O6B 84.8(6) . 3_666 ?
O20A Mo3 O3 65.6(4) 3_666 . ?
O20A Mo3 O2 90.8(5) 3_666 . ?
O6B Mo3 O3 82.8(5) 3_666 . ?
O6B Mo3 O2 51.1(5) 3_666 . ?
O6B Mo3 O20A 76.0(6) 3_666 3_666 ?
O22 Mo04 O1 156.2(5) . . ?
O22 Mo04 O4 154.4(5) . . ?
O22 Mo04 O21A 90.6(5) . . ?
O22 Mo04 O21B 117.1(5) . . ?
O22 Mo04 O19B 112.9(5) . . ?
O22 Mo04 O19A 88.3(5) . . ?
O22 Mo04 O7A 90.4(5) . . ?
O22 Mo04 O7B 105.4(6) . . ?
O22 Mo04 O12A 93.6(6) . . ?
O1 Mo04 O4 48.3(4) . . ?
O21A Mo04 O1 74.3(5) . . ?
O21A Mo04 O4 112.1(5) . . ?
O21A Mo04 O19A 81.4(5) . . ?
O21A Mo04 O7A 172.1(7) . . ?
O21A Mo04 O12A 107.1(7) . . ?
O21B Mo04 O1 53.8(5) . . ?
O21B Mo04 O4 83.8(5) . . ?
O21B Mo04 O21A 28.6(5) . . ?
O21B Mo04 O19B 88.8(6) . . ?
O21B Mo04 O19A 93.2(6) . . ?
O21B Mo04 O7A 152.3(6) . . ?
O21B Mo04 O7B 136.7(6) . . ?
O21B Mo04 O12A 93.6(7) . . ?
O19B Mo04 O1 50.1(5) . . ?
O19B Mo04 O4 80.2(5) . . ?
O19B Mo04 O21A 89.5(6) . . ?
O19B Mo04 O19A 25.9(5) . . ?
O19B Mo04 O7A 82.9(7) . . ?
O19B Mo04 O7B 66.7(8) . . ?
O19B Mo04 O12A 148.9(6) . . ?
O19A Mo04 O1 71.6(5) . . ?
O19A Mo04 O4 106.0(5) . . ?
O7A Mo04 O1 102.1(5) . . ?
O7A Mo04 O4 68.7(5) . . ?
O7A Mo04 O19A 90.8(7) . . ?
O7B Mo04 O1 83.9(6) . . ?
O7B Mo04 O4 58.0(6) . . ?
O7B Mo04 O21A 154.9(7) . . ?
O7B Mo04 O19A 80.0(7) . . ?
O7B Mo04 O7A 18.9(6) . . ?
O7B Mo04 O12A 91.3(8) . . ?
O12B Mo04 O22 110.7(7) . . ?
O12B Mo04 O1 90.5(6) . . ?
O12B Mo04 O4 55.2(6) . . ?
O12B Mo04 O21A 101.0(8) . . ?
O12B Mo04 O21B 81.2(8) . . ?
O12B Mo04 O19B 135.0(7) . . ?
O12B Mo04 O19A 160.7(7) . . ?
O12B Mo04 O7A 86.0(9) . . ?
O12B Mo04 O7B 91.4(9) . . ?
O12B Mo04 O12A 17.9(7) . . ?
O12A Mo04 O1 108.3(5) . . ?
O12A Mo04 O4 69.3(5) . . ?
O12A Mo04 O19A 171.3(6) . . ?
O12A Mo04 O7A 80.6(8) . . ?
O18 Mo5 O3 154.8(5) . 3_666 ?
O18 Mo5 O1 157.1(5) . . ?
O18 Mo5 O17A 88.1(6) . . ?
O18 Mo5 O17B 111.4(6) . . ?
O18 Mo5 O19B 117.8(6) . . ?
O18 Mo5 O19A 89.8(6) . . ?
O18 Mo5 O20A 101.6(6) . . ?
O18 Mo5 O20B 101.3(5) . . ?
O18 Mo5 O10 99.0(5) . 3_666 ?
O1 Mo5 O3 46.9(4) . 3_666 ?
O17A Mo5 O3 104.3(5) . 3_666 ?
O17A Mo5 O1 73.0(5) . . ?
O17B Mo5 O3 78.8(5) . 3_666 ?
O17B Mo5 O1 53.6(5) . . ?
O17B Mo5 O17A 25.5(5) . . ?
O17B Mo5 O10 67.9(7) . 3_666 ?
O19B Mo5 O3 84.4(5) . 3_666 ?
O19B Mo5 O1 51.7(5) . . ?
O19B Mo5 O17A 91.1(6) . . ?
O19B Mo5 O17B 89.3(6) . . ?
O19B Mo5 O19A 28.7(6) . . ?
O19B Mo5 O20A 88.9(7) . . ?
O19B Mo5 O20B 60.7(7) . . ?
O19B Mo5 O10 142.2(5) . 3_666 ?
O19A Mo5 O3 113.1(5) . 3_666 ?
O19A Mo5 O1 75.6(5) . . ?
O19A Mo5 O17A 83.8(6) . . ?
O19A Mo5 O17B 94.2(6) . . ?
O19A Mo5 O10 161.9(6) . 3_666 ?
O20A Mo5 O3 64.8(4) . 3_666 ?
O20A Mo5 O1 98.6(5) . . ?
O20A Mo5 O17A 169.0(5) . . ?
O20A Mo5 O17B 143.6(5) . . ?
O20A Mo5 O19A 101.3(6) . . ?
O20A Mo5 O10 92.5(6) . 3_666 ?
O20B Mo5 O3 78.4(4) . 3_666 ?
O20B Mo5 O1 90.3(5) . . ?
O20B Mo5 O17A 151.6(7) . . ?
O20B Mo5 O17B 143.6(6) . . ?
O20B Mo5 O19A 69.7(6) . . ?
O20B Mo5 O20A 31.6(6) . . ?
O20B Mo5 O10 123.2(6) . 3_666 ?
O10 Mo5 O3 62.4(4) 3_666 3_666 ?
O10 Mo5 O1 90.9(5) 3_666 . ?
O10 Mo5 O17A 80.8(6) 3_666 . ?
O16 Mo4 O2 154.7(4) . . ?
O16 Mo4 O1 152.4(4) . . ?
O16 Mo4 O21A 86.7(4) . . ?
O16 Mo4 O21B 108.4(5) . . ?
O16 Mo4 O17A 91.7(5) . . ?
O16 Mo4 O14B 106.9(5) . . ?
O16 Mo4 O14A 89.4(5) . . ?
O16 Mo4 O15A 94.9(5) . . ?
O1 Mo4 O2 50.1(4) . . ?
O21A Mo4 O2 104.0(4) . . ?
O21A Mo4 O1 69.1(4) . . ?
O21B Mo4 O2 79.3(5) . . ?
O21B Mo4 O1 52.0(5) . . ?
O21B Mo4 O21A 24.8(5) . . ?
O21B Mo4 O17A 90.2(6) . . ?
O21B Mo4 O14A 80.8(5) . . ?
O21B Mo4 O15A 148.7(6) . . ?
O17A Mo4 O2 112.6(5) . . ?
O17A Mo4 O1 71.4(5) . . ?
O17A Mo4 O21A 78.7(5) . . ?
O17A Mo4 O14A 170.9(5) . . ?
O17B Mo4 O16 114.9(6) . . ?
O17B Mo4 O2 88.4(6) . . ?
O17B Mo4 O1 54.6(5) . . ?
O17B Mo4 O21A 89.9(6) . . ?
O17B Mo4 O21B 91.4(6) . . ?
O17B Mo4 O17A 25.0(6) . . ?
O17B Mo4 O14B 136.3(6) . . ?
O17B Mo4 O14A 155.7(6) . . ?
O17B Mo4 O15A 97.5(7) . . ?
O14B Mo4 O2 54.2(5) . . ?
O14B Mo4 O1 82.4(5) . . ?
O14B Mo4 O21A 80.1(5) . . ?
O14B Mo4 O21B 63.0(6) . . ?
O14B Mo4 O17A 150.8(6) . . ?
O14B Mo4 O14A 22.1(5) . . ?
O14B Mo4 O15A 90.8(6) . . ?
O14A Mo4 O2 67.6(5) . . ?
O14A Mo4 O1 104.0(5) . . ?
O14A Mo4 O21A 92.3(5) . . ?
O15A Mo4 O2 71.1(5) . . ?
O15A Mo4 O1 111.1(5) . . ?
O15A Mo4 O21A 170.9(5) . . ?
O15A Mo4 O17A 110.1(6) . . ?
O15A Mo4 O14A 78.8(5) . . ?
O15B Mo4 O16 113.4(5) . . ?
O15B Mo4 O2 58.9(6) . . ?
O15B Mo4 O1 90.8(6) . . ?
O15B Mo4 O21A 159.8(6) . . ?
O15B Mo4 O21B 137.2(6) . . ?
O15B Mo4 O17A 97.4(7) . . ?
O15B Mo4 O17B 79.6(7) . . ?
O15B Mo4 O14B 95.6(6) . . ?
O15B Mo4 O14A 90.5(6) . . ?
O15B Mo4 O15A 21.6(5) . . ?
O28 Co2 O27 85.3(3) . . ?
O28 Co2 N6 91.1(3) . . ?
O28 Co2 N5 174.8(3) . . ?
O28 Co2 N7 88.8(3) . . ?
O28 Co2 N8 91.3(3) . . ?
O27 Co2 N6 88.9(3) . . ?
O27 Co2 N5 90.7(3) . . ?
O27 Co2 N7 174.0(3) . . ?
O27 Co2 N8 92.2(3) . . ?
N5 Co2 N6 85.5(3) . . ?
N5 Co2 N8 92.2(3) . . ?
N7 Co2 N6 92.4(3) . . ?
N7 Co2 N5 95.2(3) . . ?
N7 Co2 N8 86.7(4) . . ?
N8 Co2 N6 177.4(3) . . ?
O23 Co1 N3 88.3(3) . . ?
O23 Co1 N2 174.5(3) . . ?
O23 Co1 N1 90.8(3) . . ?
O23 Co1 N4 92.8(3) . . ?
O24 Co1 O23 85.8(2) . . ?
O24 Co1 N3 171.9(3) . . ?
O24 Co1 N2 89.7(3) . . ?
O24 Co1 N1 92.8(3) . . ?
O24 Co1 N4 89.0(3) . . ?
N3 Co1 N2 96.4(3) . . ?
N3 Co1 N1 92.8(4) . . ?
N3 Co1 N4 85.8(3) . . ?
N1 Co1 N2 86.1(3) . . ?
N1 Co1 N4 176.1(3) . . ?
N4 Co1 N2 90.4(3) . . ?
O3 Si1 O3 180.0 3_666 . ?
O3 Si1 O2 110.8(6) 3_666 . ?
O3 Si1 O2 69.2(6) 3_666 3_666 ?
O3 Si1 O2 69.2(6) . . ?
O3 Si1 O2 110.8(6) . 3_666 ?
O3 Si1 O1 108.6(6) 3_666 3_666 ?
O3 Si1 O1 108.6(6) . . ?
O3 Si1 O1 71.4(6) 3_666 . ?
O3 Si1 O1 71.4(6) . 3_666 ?
O2 Si1 O2 180.0 . 3_666 ?
O2 Si1 O1 75.3(6) . . ?
O2 Si1 O1 75.3(6) 3_666 3_666 ?
O2 Si1 O1 104.7(6) . 3_666 ?
O2 Si1 O1 104.7(6) 3_666 . ?
O1 Si1 O1 180.0 3_666 . ?
O4 Si1 O3 115.3(6) 3_666 . ?
O4 Si1 O3 64.7(6) 3_666 3_666 ?
O4 Si1 O3 64.7(6) . . ?
O4 Si1 O3 115.3(6) . 3_666 ?
O4 Si1 O2 69.1(6) 3_666 . ?
O4 Si1 O2 110.9(6) 3_666 3_666 ?
O4 Si1 O2 69.1(6) . 3_666 ?
O4 Si1 O2 110.9(6) . . ?
O4 Si1 O1 105.7(6) . 3_666 ?
O4 Si1 O1 74.3(6) . . ?
O4 Si1 O1 105.7(6) 3_666 . ?
O4 Si1 O1 74.3(6) 3_666 3_666 ?
O4 Si1 O4 180.0(7) . 3_666 ?
C12 O28 Co2 113.1(6) . . ?
C5 O23 Co1 112.4(5) . . ?
C6 O24 Co1 112.5(5) . . ?
C11 O27 Co2 113.1(6) . . ?
Mo3 O11 Mo2 131.9(5) . . ?
Co2 N6 H6A 109.6 . . ?
Co2 N6 H6B 109.6 . . ?
H6A N6 H6B 108.2 . . ?
C8 N6 Co2 110.1(6) . . ?
C8 N6 H6A 109.6 . . ?
C8 N6 H6B 109.6 . . ?
Co1 N3 H3A 110.4 . . ?
Co1 N3 H3B 110.4 . . ?
H3A N3 H3B 108.6 . . ?
C3 N3 Co1 106.4(6) . . ?
C3 N3 H3A 110.4 . . ?
C3 N3 H3B 110.4 . . ?
Co1 N2 H2A 110.1 . . ?
Co1 N2 H2B 110.1 . . ?
H2A N2 H2B 108.4 . . ?
C2 N2 Co1 108.0(6) . . ?
C2 N2 H2A 110.1 . . ?
C2 N2 H2B 110.1 . . ?
Co2 N5 H5A 110.0 . . ?
Co2 N5 H5B 110.0 . . ?
H5A N5 H5B 108.4 . . ?
C7 N5 Co2 108.4(6) . . ?
C7 N5 H5A 110.0 . . ?
C7 N5 H5B 110.0 . . ?
Co2 N7 H7A 109.9 . . ?
Co2 N7 H7B 109.9 . . ?
H7A N7 H7B 108.3 . . ?
C9 N7 Co2 108.9(7) . . ?
C9 N7 H7A 109.9 . . ?
C9 N7 H7B 109.9 . . ?
Co2 N8 H8A 109.8 . . ?
Co2 N8 H8B 109.8 . . ?
H8A N8 H8B 108.2 . . ?
C10 N8 Co2 109.4(6) . . ?
C10 N8 H8A 109.8 . . ?
C10 N8 H8B 109.8 . . ?
Co1 N1 H1A 109.8 . . ?
Co1 N1 H1B 109.8 . . ?
H1A N1 H1B 108.2 . . ?
C1 N1 Co1 109.4(8) . . ?
C1 N1 H1A 109.8 . . ?
C1 N1 H1B 109.8 . . ?
Co1 N4 H4A 109.7 . . ?
Co1 N4 H4B 109.7 . . ?
H4A N4 H4B 108.2 . . ?
C4 N4 Co1 109.6(6) . . ?
C4 N4 H4A 109.7 . . ?
C4 N4 H4B 109.7 . . ?
O23 C5 C6 114.4(7) . . ?
O25 C5 O23 125.1(7) . . ?
O25 C5 C6 120.5(7) . . ?
O24 C6 C5 114.1(7) . . ?
O26 C6 O24 124.6(7) . . ?
O26 C6 C5 121.3(8) . . ?
O28 C12 C11 115.0(7) . . ?
O30 C12 O28 125.4(9) . . ?
O30 C12 C11 119.6(8) . . ?
O27 C11 C12 113.2(7) . . ?
O29 C11 O27 125.6(9) . . ?
O29 C11 C12 121.2(8) . . ?
N3 C3 H3C 110.5 . . ?
N3 C3 H3D 110.5 . . ?
N3 C3 C4 106.2(7) . . ?
H3C C3 H3D 108.7 . . ?
C4 C3 H3C 110.5 . . ?
C4 C3 H3D 110.5 . . ?
N6 C8 H8C 110.2 . . ?
N6 C8 H8D 110.2 . . ?
N6 C8 C7 107.5(7) . . ?
H8C C8 H8D 108.5 . . ?
C7 C8 H8C 110.2 . . ?
C7 C8 H8D 110.2 . . ?
N5 C7 C8 106.4(8) . . ?
N5 C7 H7C 110.5 . . ?
N5 C7 H7D 110.5 . . ?
C8 C7 H7C 110.5 . . ?
C8 C7 H7D 110.5 . . ?
H7C C7 H7D 108.6 . . ?
N4 C4 C3 105.2(7) . . ?
N4 C4 H4C 110.7 . . ?
N4 C4 H4D 110.7 . . ?
C3 C4 H4C 110.7 . . ?
C3 C4 H4D 110.7 . . ?
H4C C4 H4D 108.8 . . ?
N8 C10 H10A 110.3 . . ?
N8 C10 H10B 110.3 . . ?
H10A C10 H10B 108.6 . . ?
C9 C10 N8 107.0(9) . . ?
C9 C10 H10A 110.3 . . ?
C9 C10 H10B 110.3 . . ?
N7 C9 H9A 109.9 . . ?
N7 C9 H9B 109.9 . . ?
C10 C9 N7 108.7(9) . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
N2 C2 H2C 109.2 . . ?
N2 C2 H2D 109.2 . . ?
H2C C2 H2D 107.9 . . ?
C1 C2 N2 112.0(11) . . ?
C1 C2 H2C 109.2 . . ?
C1 C2 H2D 109.2 . . ?
Mo2 O3 Mo3 95.7(4) . . ?
Mo2 O3 Mo5 93.6(4) . 3_666 ?
Mo3 O3 Mo5 92.1(4) . 3_666 ?
Si1 O3 Mo2 126.6(6) . . ?
Si1 O3 Mo3 121.9(5) . . ?
Si1 O3 Mo5 118.6(6) . 3_666 ?
Si1 O3 O4 57.4(6) . . ?
O4 O3 Mo2 69.4(6) . . ?
O4 O3 Mo3 131.5(7) . . ?
O4 O3 Mo5 133.2(7) . 3_666 ?
Mo1 O2 Mo4 93.5(4) 3_666 . ?
Mo3 O2 Mo1 97.9(4) . 3_666 ?
Mo3 O2 Mo4 95.3(4) . . ?
Si1 O2 Mo1 123.2(7) . 3_666 ?
Si1 O2 Mo3 123.3(7) . . ?
Si1 O2 Mo4 116.8(6) . . ?
Si1 O2 O4 53.5(6) . 3_666 ?
O4 O2 Mo1 70.0(6) 3_666 3_666 ?
O4 O2 Mo3 143.3(7) 3_666 . ?
O4 O2 Mo4 119.3(7) 3_666 . ?
N1 C1 H1C 109.2 . . ?
N1 C1 H1D 109.2 . . ?
C2 C1 N1 111.9(13) . . ?
C2 C1 H1C 109.2 . . ?
C2 C1 H1D 109.2 . . ?
H1C C1 H1D 107.9 . . ?
Mo04 O1 Mo4 97.5(4) . . ?
Mo5 O1 Mo04 98.1(4) . . ?
Mo5 O1 Mo4 97.6(4) . . ?
Si1 O1 Mo04 118.9(6) . . ?
Si1 O1 Mo5 122.4(6) . . ?
Si1 O1 Mo4 117.4(6) . . ?
Mo2 O4 Mo1 95.1(5) . . ?
Mo2 O4 Mo04 94.3(4) . . ?
Mo1 O4 Mo04 91.5(4) . . ?
Si1 O4 Mo2 126.4(6) . . ?
Si1 O4 Mo1 123.0(6) . . ?
Si1 O4 Mo04 118.0(7) . . ?
Si1 O4 O3 58.0(6) . . ?
Si1 O4 O2 57.5(6) . 3_666 ?
O3 O4 Mo2 68.6(5) . . ?
O3 O4 Mo1 140.9(8) . . ?
O3 O4 Mo04 123.9(7) . . ?
O3 O4 O2 98.4(8) . 3_666 ?
O2 O4 Mo2 132.4(7) 3_666 . ?
O2 O4 Mo1 65.8(5) 3_666 . ?
O2 O4 Mo04 127.5(7) 3_666 . ?
Mo04 O21A Mo4 117.6(6) . . ?
O21B O21A Mo04 65.1(10) . . ?
O21B O21A Mo4 59.8(10) . . ?
Mo04 O21B Mo4 149.7(8) . . ?
O21A O21B Mo04 86.3(12) . . ?
O21A O21B Mo4 95.4(12) . . ?
Mo5 O17A Mo4 117.0(7) . . ?
O17B O17A Mo5 73.0(12) . . ?
O17B O17A Mo4 51.9(11) . . ?
Mo4 O17B Mo5 147.8(8) . . ?
O17A O17B Mo5 81.5(13) . . ?
O17A O17B Mo4 103.1(15) . . ?
Mo5 O19B Mo04 152.7(8) . . ?
Mo5 O19B O20B 61.9(7) . . ?
O19A O19B Mo04 95.5(14) . . ?
O19A O19B Mo5 90.5(15) . . ?
O19A O19B O20B 100.2(13) . . ?
O20B O19B Mo04 141.9(10) . . ?
Mo5 O19A Mo04 114.3(6) . . ?
O19B O19A Mo04 58.6(12) . . ?
O19B O19A Mo5 60.8(13) . . ?
Mo4 O14B Mo3 147.1(8) . . ?
O14A O14B Mo3 81.0(14) . . ?
O14A O14B Mo4 100.6(16) . . ?
Mo3 O14A Mo4 121.8(7) . . ?
O14B O14A Mo3 74.0(14) . . ?
O14B O14A Mo4 57.3(13) . . ?
Mo5 O20A Mo3 137.1(6) . 3_666 ?
O20B O20A Mo3 119.6(12) . 3_666 ?
O20B O20A Mo5 73.3(9) . . ?
O19B O20B Mo5 57.4(6) . . ?
O20A O20B Mo5 75.1(9) . . ?
O20A O20B O19B 124.8(12) . . ?
O6B O6A Mo1 57.7(12) . . ?
Mo1 O6B Mo3 155.1(8) . 3_666 ?
O6A O6B Mo1 97.7(14) . . ?
O6A O6B Mo3 95.9(14) . 3_666 ?
O15B O15A Mo4 50.3(13) . . ?
Mo4 O15B Mo1 145.2(8) . 3_666 ?
O15A O15B Mo1 76.2(14) . 3_666 ?
O15A O15B Mo4 108.1(17) . . ?
O9B O9A Mo2 101(2) . . ?
O9A O9B Mo2 61.4(19) . . ?
Mo2 O8A Mo1 121.3(8) . . ?
O8B O8A Mo2 68(3) . . ?
O8B O8A Mo1 55(3) . . ?
Mo2 O8B Mo1 154.5(11) . . ?
O8A O8B Mo2 91(3) . . ?
O8A O8B Mo1 107(3) . . ?
Mo1 O7A Mo04 125.2(8) . . ?
O7B O7A Mo1 74(2) . . ?
O7B O7A Mo04 62(2) . . ?
Mo1 O7B Mo04 145.8(11) . . ?
O7A O7B Mo1 84(3) . . ?
O7A O7B Mo04 99(3) . . ?
Mo04 O12B Mo2 150.5(10) . . ?
O12A O12B Mo2 81(3) . . ?
O12A O12B Mo04 112(3) . . ?
Mo04 O12A Mo2 124.9(8) . . ?
O12B O12A Mo2 81(3) . . ?
O12B O12A Mo04 50(3) . . ?
Mo2 O10 Mo5 133.0(6) . 3_666 ?

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 O3 O4 Mo1 70.7(11) . . . . ?
Mo2 O3 O4 Mo04 -80.4(7) . . . . ?
Mo2 O3 O4 Si1 175.3(6) . . . . ?
Mo2 O3 O4 O2 132.4(7) . . . 3_666 ?
Mo2 O8A O8B Mo1 162(2) . . . . ?
Mo2 O12B O12A Mo04 152.1(18) . . . . ?
Mo1 O6A O6B Mo3 -159.0(11) . . . 3_666 ?
Mo1 O8A O8B Mo2 -162(2) . . . . ?
Mo1 O7A O7B Mo04 145.7(13) . . . . ?
Mo3 O3 O4 Mo2 79.0(8) . . . . ?
Mo3 O3 O4 Mo1 149.8(8) . . . . ?
Mo3 O3 O4 Mo04 -1.4(14) . . . . ?
Mo3 O3 O4 Si1 -105.7(8) . . . . ?
Mo3 O3 O4 O2 -148.5(8) . . . 3_666 ?
Mo3 O14B O14A Mo4 -146.7(8) . . . . ?
Mo3 O20A O20B Mo5 -135.2(10) 3_666 . . . ?
Mo3 O20A O20B O19B -104.9(13) 3_666 . . . ?
Mo04 O21A O21B Mo4 -149.6(8) . . . . ?
Mo04 O19B O19A Mo5 -153.3(9) . . . . ?
Mo04 O19B O20B Mo5 162.1(14) . . . . ?
Mo04 O19B O20B O20A 126.7(17) . . . . ?
Mo04 O7A O7B Mo1 -145.7(13) . . . . ?
Mo04 O12B O12A Mo2 -152.1(18) . . . . ?
Mo5 O3 O4 Mo2 -75.0(8) 3_666 . . . ?
Mo5 O3 O4 Mo1 -4.2(18) 3_666 . . . ?
Mo5 O3 O4 Mo04 -155.3(6) 3_666 . . . ?
Mo5 O3 O4 Si1 100.3(9) 3_666 . . . ?
Mo5 O3 O4 O2 57.5(11) 3_666 . . 3_666 ?
Mo5 O17A O17B Mo4 147.5(10) . . . . ?
Mo5 O19B O19A Mo04 153.3(9) . . . . ?
Mo5 O19B O20B O20A -35.4(14) . . . . ?
Mo5 O20A O20B O19B 30.3(12) . . . . ?
Mo4 O21A O21B Mo04 149.6(8) . . . . ?
Mo4 O17A O17B Mo5 -147.5(10) . . . . ?
Mo4 O14B O14A Mo3 146.7(8) . . . . ?
Mo4 O15A O15B Mo1 144.0(10) . . . 3_666 ?
Co2 O28 C12 O30 -177.4(8) . . . . ?
Co2 O28 C12 C11 2.6(9) . . . . ?
Co2 O27 C11 O29 -175.9(7) . . . . ?
Co2 O27 C11 C12 4.1(9) . . . . ?
Co2 N6 C8 C7 -32.8(9) . . . . ?
Co2 N5 C7 C8 -44.3(9) . . . . ?
Co2 N7 C9 C10 34.4(12) . . . . ?
Co2 N8 C10 C9 39.1(11) . . . . ?
Co1 O23 C5 O25 172.6(6) . . . . ?
Co1 O23 C5 C6 -7.7(9) . . . . ?
Co1 O24 C6 O26 172.6(7) . . . . ?
Co1 O24 C6 C5 -7.4(8) . . . . ?
Co1 N3 C3 C4 -48.2(8) . . . . ?
Co1 N2 C2 C1 -31.8(17) . . . . ?
Co1 N1 C1 C2 -28.3(19) . . . . ?
Co1 N4 C4 C3 -35.8(9) . . . . ?
Si1 O3 O4 Mo2 -175.3(6) . . . . ?
Si1 O3 O4 Mo1 -104.5(12) . . . . ?
Si1 O3 O4 Mo04 104.4(8) . . . . ?
Si1 O3 O4 O2 -42.8(6) . . . 3_666 ?
O28 C12 C11 O27 -4.6(11) . . . . ?
O28 C12 C11 O29 175.4(8) . . . . ?
O23 C5 C6 O24 10.4(10) . . . . ?
O23 C5 C6 O26 -169.6(8) . . . . ?
O25 C5 C6 O24 -170.0(7) . . . . ?
O25 C5 C6 O26 10.0(12) . . . . ?
O30 C12 C11 O27 175.4(8) . . . . ?
O30 C12 C11 O29 -4.6(13) . . . . ?
O16 Mo4 O17B Mo5 118.3(16) . . . . ?
O16 Mo4 O17B O17A 23.5(16) . . . . ?
O16 Mo4 O14B Mo3 128.9(14) . . . . ?
O16 Mo4 O14B O14A 39.1(15) . . . . ?
O16 Mo4 O15B Mo1 -124.7(13) . . . 3_666 ?
O16 Mo4 O15B O15A -33.0(18) . . . . ?
O11 Mo2 O9A O9B -117(4) . . . . ?
O11 Mo2 O9B O9A 65(4) . . . . ?
O11 Mo2 O8B Mo1 21(4) . . . . ?
O11 Mo2 O8B O8A 158(2) . . . . ?
O11 Mo2 O10 Mo5 43.1(12) . . . 3_666 ?
O11 Mo3 O14B Mo4 139.7(15) . . . . ?
O11 Mo3 O14B O14A -124.7(14) . . . . ?
N6 C8 C7 N5 50.2(10) . . . . ?
N3 C3 C4 N4 55.0(10) . . . . ?
N2 C2 C1 N1 40(2) . . . . ?
N8 C10 C9 N7 -47.7(13) . . . . ?
O22 Mo04 O21B Mo4 118.7(14) . . . . ?
O22 Mo04 O21B O21A 24.2(13) . . . . ?
O22 Mo04 O19B Mo5 -121.2(17) . . . . ?
O22 Mo04 O19B O19A -19.3(14) . . . . ?
O22 Mo04 O19B O20B 95.0(13) . . . . ?
O22 Mo04 O7B Mo1 131.1(17) . . . . ?
O22 Mo04 O7B O7A 39(3) . . . . ?
O22 Mo04 O12B Mo2 -127(2) . . . . ?
O22 Mo04 O12B O12A -17(4) . . . . ?
O13 Mo3 O11 Mo2 148.0(8) . . . . ?
O13 Mo3 O14B Mo4 -120.7(14) . . . . ?
O13 Mo3 O14B O14A -25.1(15) . . . . ?
O5 Mo1 O6B Mo3 124.6(19) . . . 3_666 ?
O5 Mo1 O6B O6A 2.2(17) . . . . ?
O5 Mo1 O8B Mo2 142(3) . . . . ?
O5 Mo1 O8B O8A 7(4) . . . . ?
O5 Mo1 O7A Mo04 -170.0(12) . . . . ?
O5 Mo1 O7A O7B 152(3) . . . . ?
O5 Mo1 O7B Mo04 -127.5(17) . . . . ?
O5 Mo1 O7B O7A -31(3) . . . . ?
O18 Mo5 O19B Mo04 116.8(17) . . . . ?
O18 Mo5 O19B O19A 13.7(14) . . . . ?
O18 Mo5 O19B O20B -87.6(7) . . . . ?
O18 Mo5 O20A Mo3 -151.4(12) . . . 3_666 ?
O18 Mo5 O20A O20B 92.7(11) . . . . ?
O18 Mo5 O20B O19B 115.7(7) . . . . ?
O18 Mo5 O20B O20A -93.8(11) . . . . ?
O3 Mo2 O9A O9B -154(3) . . . . ?
O3 Mo2 O9B O9A 52(6) . . . . ?
O3 Mo2 O8B Mo1 53(3) . . . . ?
O3 Mo2 O8B O8A -169(3) . . . . ?
O3 Mo2 O10 Mo5 -14.9(10) . . . 3_666 ?
O3 Mo3 O11 Mo2 -13.8(6) . . . . ?
O3 Mo3 O14B Mo4 71.9(15) . . . . ?
O3 Mo3 O14B O14A 167.6(14) . . . . ?
O3 Mo5 O19B Mo04 -75.8(18) 3_666 . . . ?
O3 Mo5 O19B O19A -178.9(12) 3_666 . . . ?
O3 Mo5 O19B O20B 79.8(5) 3_666 . . . ?
O3 Mo5 O20A Mo3 6.1(10) 3_666 . . 3_666 ?
O3 Mo5 O20A O20B -109.8(12) 3_666 . . . ?
O3 Mo5 O20B O19B -90.1(6) 3_666 . . . ?
O3 Mo5 O20B O20A 60.4(10) 3_666 . . . ?
O3 Si1 O2 Mo1 56.9(8) 3_666 . . 3_666 ?
O3 Si1 O2 Mo1 -123.1(8) . . . 3_666 ?
O3 Si1 O2 Mo3 5.5(6) . . . . ?
O3 Si1 O2 Mo3 -174.5(6) 3_666 . . . ?
O3 Si1 O2 Mo4 122.6(8) . . . . ?
O3 Si1 O2 Mo4 -57.4(8) 3_666 . . . ?
O3 Si1 O2 O4 50.5(7) 3_666 . . 3_666 ?
O3 Si1 O2 O4 -129.5(7) . . . 3_666 ?
O3 Si1 O1 Mo04 49.6(8) . . . . ?
O3 Si1 O1 Mo04 -130.4(8) 3_666 . . . ?
O3 Si1 O1 Mo5 -7.7(6) 3_666 . . . ?
O3 Si1 O1 Mo5 172.3(6) . . . . ?
O3 Si1 O1 Mo4 -67.4(7) . . . . ?
O3 Si1 O1 Mo4 112.6(7) 3_666 . . . ?
O3 Si1 O4 Mo2 5.5(6) . . . . ?
O3 Si1 O4 Mo2 -174.5(6) 3_666 . . . ?
O3 Si1 O4 Mo1 133.2(9) . . . . ?
O3 Si1 O4 Mo1 -46.8(9) 3_666 . . . ?
O3 Si1 O4 Mo04 -114.3(8) . . . . ?
O3 Si1 O4 Mo04 65.7(8) 3_666 . . . ?
O3 Si1 O4 O3 179.998(4) 3_666 . . . ?
O3 Si1 O4 O2 -52.9(7) 3_666 . . 3_666 ?
O3 Si1 O4 O2 127.1(7) . . . 3_666 ?
O2 Mo1 O6B Mo3 -31.0(17) 3_666 . . 3_666 ?
O2 Mo1 O6B O6A -153.5(17) 3_666 . . . ?
O2 Mo1 O8B Mo2 -59(3) 3_666 . . . ?
O2 Mo1 O8B O8A 166(3) 3_666 . . . ?
O2 Mo1 O7A Mo04 18.6(14) 3_666 . . . ?
O2 Mo1 O7A O7B -19(3) 3_666 . . . ?
O2 Mo1 O7B Mo04 64.7(18) 3_666 . . . ?
O2 Mo1 O7B O7A 162(3) 3_666 . . . ?
O2 Mo3 O11 Mo2 -44.4(8) . . . . ?
O2 Mo3 O14B Mo4 33.2(13) . . . . ?
O2 Mo3 O14B O14A 128.8(15) . . . . ?
O2 Mo4 O17B Mo5 -71.9(17) . . . . ?
O2 Mo4 O17B O17A -166.7(14) . . . . ?
O2 Mo4 O14B Mo3 -32.3(12) . . . . ?
O2 Mo4 O14B O14A -122.1(16) . . . . ?
O2 Mo4 O15B Mo1 28.1(11) . . . 3_666 ?
O2 Mo4 O15B O15A 119.8(18) . . . . ?
O2 Si1 O3 Mo2 47.4(8) 3_666 . . . ?
O2 Si1 O3 Mo2 -132.6(8) . . . . ?
O2 Si1 O3 Mo3 174.8(6) 3_666 . . . ?
O2 Si1 O3 Mo3 -5.2(6) . . . . ?
O2 Si1 O3 Mo5 -72.3(7) 3_666 . . 3_666 ?
O2 Si1 O3 Mo5 107.7(7) . . . 3_666 ?
O2 Si1 O3 O4 52.9(7) 3_666 . . . ?
O2 Si1 O3 O4 -127.1(7) . . . . ?
O2 Si1 O1 Mo04 111.1(8) . . . . ?
O2 Si1 O1 Mo04 -68.9(8) 3_666 . . . ?
O2 Si1 O1 Mo5 53.8(8) 3_666 . . . ?
O2 Si1 O1 Mo5 -126.2(8) . . . . ?
O2 Si1 O1 Mo4 -5.8(6) . . . . ?
O2 Si1 O1 Mo4 174.2(6) 3_666 . . . ?
O2 Si1 O4 Mo2 58.4(9) . . . . ?
O2 Si1 O4 Mo2 -121.6(9) 3_666 . . . ?
O2 Si1 O4 Mo1 6.2(6) 3_666 . . . ?
O2 Si1 O4 Mo1 -173.8(6) . . . . ?
O2 Si1 O4 Mo04 118.6(8) 3_666 . . . ?
O2 Si1 O4 Mo04 -61.4(8) . . . . ?
O2 Si1 O4 O3 -127.1(7) 3_666 . . . ?
O2 Si1 O4 O3 52.9(7) . . . . ?
O2 Si1 O4 O2 180.000(3) . . . 3_666 ?
O1 Mo04 O21B Mo4 -35.3(13) . . . . ?
O1 Mo04 O21B O21A -129.8(13) . . . . ?
O1 Mo04 O19B Mo5 39.0(15) . . . . ?
O1 Mo04 O19B O19A 141.0(15) . . . . ?
O1 Mo04 O19B O20B -104.7(15) . . . . ?
O1 Mo04 O7B Mo1 -71.2(18) . . . . ?
O1 Mo04 O7B O7A -164(3) . . . . ?
O1 Mo04 O12B Mo2 64(2) . . . . ?
O1 Mo04 O12B O12A 174(3) . . . . ?
O1 Mo5 O19B Mo04 -38.8(15) . . . . ?
O1 Mo5 O19B O19A -141.9(14) . . . . ?
O1 Mo5 O19B O20B 116.8(8) . . . . ?
O1 Mo5 O20A Mo3 39.5(13) . . . 3_666 ?
O1 Mo5 O20A O20B -76.3(11) . . . . ?
O1 Mo5 O20B O19B -44.4(6) . . . . ?
O1 Mo5 O20B O20A 106.1(11) . . . . ?
O1 Mo4 O17B Mo5 -32.0(14) . . . . ?
O1 Mo4 O17B O17A -126.8(17) . . . . ?
O1 Mo4 O14B Mo3 -77.7(15) . . . . ?
O1 Mo4 O14B O14A -167.5(15) . . . . ?
O1 Mo4 O15B Mo1 68.8(14) . . . 3_666 ?
O1 Mo4 O15B O15A 160.5(17) . . . . ?
O1 Si1 O3 Mo2 -67.2(8) . . . . ?
O1 Si1 O3 Mo2 112.8(8) 3_666 . . . ?
O1 Si1 O3 Mo3 -119.7(8) 3_666 . . . ?
O1 Si1 O3 Mo3 60.3(8) . . . . ?
O1 Si1 O3 Mo5 -6.9(5) 3_666 . . 3_666 ?
O1 Si1 O3 Mo5 173.1(5) . . . 3_666 ?
O1 Si1 O3 O4 118.4(7) 3_666 . . . ?
O1 Si1 O3 O4 -61.6(7) . . . . ?
O1 Si1 O2 Mo1 -60.1(8) 3_666 . . 3_666 ?
O1 Si1 O2 Mo1 119.9(8) . . . 3_666 ?
O1 Si1 O2 Mo3 -111.5(7) . . . . ?
O1 Si1 O2 Mo3 68.5(7) 3_666 . . . ?
O1 Si1 O2 Mo4 5.6(6) . . . . ?
O1 Si1 O2 Mo4 -174.4(6) 3_666 . . . ?
O1 Si1 O2 O4 113.5(7) . . . 3_666 ?
O1 Si1 O2 O4 -66.4(7) 3_666 . . 3_666 ?
O1 Si1 O4 Mo2 125.5(9) . . . . ?
O1 Si1 O4 Mo2 -54.5(9) 3_666 . . . ?
O1 Si1 O4 Mo1 73.2(8) 3_666 . . . ?
O1 Si1 O4 Mo1 -106.8(8) . . . . ?
O1 Si1 O4 Mo04 -174.3(6) 3_666 . . . ?
O1 Si1 O4 Mo04 5.7(6) . . . . ?
O1 Si1 O4 O3 -60.0(7) 3_666 . . . ?
O1 Si1 O4 O3 120.0(7) . . . . ?
O1 Si1 O4 O2 -112.9(7) . . . 3_666 ?
O1 Si1 O4 O2 67.1(7) 3_666 . . 3_666 ?
O4 Mo2 O9A O9B -13(6) . . . . ?
O4 Mo2 O9B O9A 174(3) . . . . ?
O4 Mo2 O8B Mo1 25(2) . . . . ?
O4 Mo2 O8B O8A 163(4) . . . . ?
O4 Mo2 O10 Mo5 -47.6(12) . . . 3_666 ?
O4 Mo1 O6B Mo3 -61(2) . . . 3_666 ?
O4 Mo1 O6B O6A 176.1(15) . . . . ?
O4 Mo1 O8B Mo2 -25(2) . . . . ?
O4 Mo1 O8B O8A -160(4) . . . . ?
O4 Mo1 O7A Mo04 -10.5(10) . . . . ?
O4 Mo1 O7A O7B -48(3) . . . . ?
O4 Mo1 O7B Mo04 27.4(15) . . . . ?
O4 Mo1 O7B O7A 124(3) . . . . ?
O4 Mo04 O21B Mo4 -76.8(15) . . . . ?
O4 Mo04 O21B O21A -171.2(11) . . . . ?
O4 Mo04 O19B Mo5 81.8(18) . . . . ?
O4 Mo04 O19B O19A -176.3(13) . . . . ?
O4 Mo04 O19B O20B -61.9(13) . . . . ?
O4 Mo04 O7B Mo1 -27.4(15) . . . . ?
O4 Mo04 O7B O7A -120(3) . . . . ?
O4 Mo04 O12B Mo2 28.2(17) . . . . ?
O4 Mo04 O12B O12A 138(4) . . . . ?
O4 Si1 O3 Mo2 174.5(7) 3_666 . . . ?
O4 Si1 O3 Mo2 -5.5(7) . . . . ?
O4 Si1 O3 Mo3 -58.1(9) 3_666 . . . ?
O4 Si1 O3 Mo3 121.9(9) . . . . ?
O4 Si1 O3 Mo5 54.8(8) 3_666 . . 3_666 ?
O4 Si1 O3 Mo5 -125.2(8) . . . 3_666 ?
O4 Si1 O3 O4 179.999(4) 3_666 . . . ?
O4 Si1 O2 Mo1 -173.7(7) . . . 3_666 ?
O4 Si1 O2 Mo1 6.3(7) 3_666 . . 3_666 ?
O4 Si1 O2 Mo3 135.0(8) 3_666 . . . ?
O4 Si1 O2 Mo3 -45.0(8) . . . . ?
O4 Si1 O2 Mo4 72.1(8) . . . . ?
O4 Si1 O2 Mo4 -107.9(8) 3_666 . . . ?
O4 Si1 O2 O4 180.001(3) . . . 3_666 ?
O4 Si1 O1 Mo04 173.9(6) 3_666 . . . ?
O4 Si1 O1 Mo04 -6.1(6) . . . . ?
O4 Si1 O1 Mo5 -63.4(8) 3_666 . . . ?
O4 Si1 O1 Mo5 116.6(8) . . . . ?
O4 Si1 O1 Mo4 -123.1(7) . . . . ?
O4 Si1 O1 Mo4 56.9(7) 3_666 . . . ?
O21A Mo04 O21B Mo4 94.4(19) . . . . ?
O21A Mo04 O19B Mo5 -30.8(18) . . . . ?
O21A Mo04 O19B O19A 71.1(13) . . . . ?
O21A Mo04 O19B O20B -174.5(14) . . . . ?
O21A Mo04 O7B Mo1 -101(2) . . . . ?
O21A Mo04 O7B O7A 167(2) . . . . ?
O21A Mo04 O12B Mo2 138(2) . . . . ?
O21A Mo04 O12B O12A -112(3) . . . . ?
O21A Mo4 O17B Mo5 32.1(17) . . . . ?
O21A Mo4 O17B O17A -62.7(14) . . . . ?
O21A Mo4 O14B Mo3 -147.7(16) . . . . ?
O21A Mo4 O14B O14A 122.5(15) . . . . ?
O21A Mo4 O15B Mo1 63(2) . . . 3_666 ?
O21A Mo4 O15B O15A 154.5(15) . . . . ?
O21B Mo04 O19B Mo5 -2.2(18) . . . . ?
O21B Mo04 O19B O19A 99.8(13) . . . . ?
O21B Mo04 O19B O20B -145.9(14) . . . . ?
O21B Mo04 O7B Mo1 -59(2) . . . . ?
O21B Mo04 O7B O7A -152(2) . . . . ?
O21B Mo04 O12B Mo2 117(2) . . . . ?
O21B Mo04 O12B O12A -133(3) . . . . ?
O21B Mo4 O17B Mo5 7.3(17) . . . . ?
O21B Mo4 O17B O17A -87.5(14) . . . . ?
O21B Mo4 O14B Mo3 -128.7(17) . . . . ?
O21B Mo4 O14B O14A 141.5(16) . . . . ?
O21B Mo4 O15B Mo1 41.8(18) . . . 3_666 ?
O21B Mo4 O15B O15A 133.5(16) . . . . ?
O17A Mo5 O19B Mo04 28.4(18) . . . . ?
O17A Mo5 O19B O19A -74.7(12) . . . . ?
O17A Mo5 O19B O20B -176.0(6) . . . . ?
O17A Mo5 O20A Mo3 0(4) . . . 3_666 ?
O17A Mo5 O20A O20B -116(3) . . . . ?
O17A Mo5 O20B O19B 8.4(13) . . . . ?
O17A Mo5 O20B O20A 158.9(12) . . . . ?
O17A Mo4 O17B Mo5 95(2) . . . . ?
O17A Mo4 O14B Mo3 -103.7(17) . . . . ?
O17A Mo4 O14B O14A 166.5(13) . . . . ?
O17A Mo4 O15B Mo1 140.2(13) . . . 3_666 ?
O17A Mo4 O15B O15A -128.1(17) . . . . ?
O17B Mo5 O19B Mo04 3.0(18) . . . . ?
O17B Mo5 O19B O19A -100.2(12) . . . . ?
O17B Mo5 O19B O20B 158.5(6) . . . . ?
O17B Mo5 O20A Mo3 3(2) . . . 3_666 ?
O17B Mo5 O20A O20B -112.7(12) . . . . ?
O17B Mo5 O20B O19B -38.1(11) . . . . ?
O17B Mo5 O20B O20A 112.4(14) . . . . ?
O17B Mo4 O14B Mo3 -68.4(19) . . . . ?
O17B Mo4 O14B O14A -158.2(14) . . . . ?
O17B Mo4 O15B Mo1 122.5(15) . . . 3_666 ?
O17B Mo4 O15B O15A -145.8(18) . . . . ?
O19B Mo04 O21B Mo4 3.5(15) . . . . ?
O19B Mo04 O21B O21A -91.0(12) . . . . ?
O19B Mo04 O7B Mo1 -120.2(19) . . . . ?
O19B Mo04 O7B O7A 147(3) . . . . ?
O19B Mo04 O12B Mo2 37(3) . . . . ?
O19B Mo04 O12B O12A 148(3) . . . . ?
O19B Mo5 O20A Mo3 90.4(13) . . . 3_666 ?
O19B Mo5 O20A O20B -25.4(11) . . . . ?
O19B Mo5 O20B O20A 150.5(12) . . . . ?
O19A Mo04 O21B Mo4 29.0(15) . . . . ?
O19A Mo04 O21B O21A -65.4(11) . . . . ?
O19A Mo04 O19B Mo5 -102(2) . . . . ?
O19A Mo04 O19B O20B 114(2) . . . . ?
O19A Mo04 O7B Mo1 -143.5(19) . . . . ?
O19A Mo04 O7B O7A 124(3) . . . . ?
O19A Mo04 O12B Mo2 42(4) . . . . ?
O19A Mo04 O12B O12A 153(2) . . . . ?
O19A Mo5 O19B Mo04 103(2) . . . . ?
O19A Mo5 O19B O20B -101.3(12) . . . . ?
O19A Mo5 O20A Mo3 116.5(12) . . . 3_666 ?
O19A Mo5 O20A O20B 0.6(12) . . . . ?
O19A Mo5 O20B O19B 30.1(6) . . . . ?
O19A Mo5 O20B O20A -179.3(12) . . . . ?
O19A O19B O20B Mo5 -85.0(15) . . . . ?
O19A O19B O20B O20A -120.4(19) . . . . ?
O14B Mo3 O11 Mo2 -99.4(8) . . . . ?
O14B Mo4 O17B Mo5 -43(2) . . . . ?
O14B Mo4 O17B O17A -138.2(13) . . . . ?
O14B Mo4 O15B Mo1 -13.6(14) . . . 3_666 ?
O14B Mo4 O15B O15A 78.1(17) . . . . ?
O14A Mo3 O11 Mo2 -120.1(8) . . . . ?
O14A Mo3 O14B Mo4 -96(2) . . . . ?
O14A Mo4 O17B Mo5 -63(3) . . . . ?
O14A Mo4 O17B O17A -158.0(13) . . . . ?
O14A Mo4 O14B Mo3 90(2) . . . . ?
O14A Mo4 O15B Mo1 -35.1(14) . . . 3_666 ?
O14A Mo4 O15B O15A 56.6(17) . . . . ?
O20A Mo3 O11 Mo2 47.3(9) 3_666 . . . ?
O20A Mo3 O14B Mo4 47(2) 3_666 . . . ?
O20A Mo3 O14B O14A 142.8(13) 3_666 . . . ?
O20A Mo5 O19B Mo04 -140.6(18) . . . . ?
O20A Mo5 O19B O19A 116.2(12) . . . . ?
O20A Mo5 O19B O20B 14.9(5) . . . . ?
O20A Mo5 O20B O19B -150.5(12) . . . . ?
O20B Mo5 O19B Mo04 -156(2) . . . . ?
O20B Mo5 O19B O19A 101.3(12) . . . . ?
O20B Mo5 O20A Mo3 115.8(19) . . . 3_666 ?
O20B O19B O19A Mo04 -145.2(12) . . . . ?
O20B O19B O19A Mo5 61.5(8) . . . . ?
O6A Mo1 O6B Mo3 122(3) . . . 3_666 ?
O6A Mo1 O8B Mo2 -70(4) . . . . ?
O6A Mo1 O8B O8A 155(3) . . . . ?
O6A Mo1 O7A Mo04 96.6(12) . . . . ?
O6A Mo1 O7A O7B 59(3) . . . . ?
O6A Mo1 O7B Mo04 138.4(18) . . . . ?
O6A Mo1 O7B O7A -125(3) . . . . ?
O6B Mo1 O8B Mo2 -52(3) . . . . ?
O6B Mo1 O8B O8A 173(3) . . . . ?
O6B Mo1 O7A Mo04 71.7(13) . . . . ?
O6B Mo1 O7A O7B 34(3) . . . . ?
O6B Mo1 O7B Mo04 116.4(19) . . . . ?
O6B Mo1 O7B O7A -147(3) . . . . ?
O6B Mo3 O11 Mo2 -22.6(15) 3_666 . . . ?
O6B Mo3 O14B Mo4 -11.1(15) 3_666 . . . ?
O6B Mo3 O14B O14A 84.5(14) 3_666 . . . ?
O15A Mo4 O17B Mo5 -142.6(17) . . . . ?
O15A Mo4 O17B O17A 122.6(14) . . . . ?
O15A Mo4 O14B Mo3 33.5(15) . . . . ?
O15A Mo4 O14B O14A -56.3(15) . . . . ?
O15A Mo4 O15B Mo1 -92(2) . . . 3_666 ?
O15B Mo1 O6B Mo3 17(2) 3_666 . . 3_666 ?
O15B Mo1 O6B O6A -105.3(15) 3_666 . . . ?
O15B Mo1 O8B Mo2 -116(3) 3_666 . . . ?
O15B Mo1 O8B O8A 109(3) 3_666 . . . ?
O15B Mo1 O7A Mo04 -35(2) 3_666 . . . ?
O15B Mo1 O7A O7B -72(3) 3_666 . . . ?
O15B Mo1 O7B Mo04 37(3) 3_666 . . . ?
O15B Mo1 O7B O7A 134(2) 3_666 . . . ?
O15B Mo4 O17B Mo5 -130.6(18) . . . . ?
O15B Mo4 O17B O17A 134.6(15) . . . . ?
O15B Mo4 O14B Mo3 12.4(16) . . . . ?
O15B Mo4 O14B O14A -77.4(15) . . . . ?
O9A Mo2 O8B Mo1 -140(3) . . . . ?
O9A Mo2 O8B O8A -2(3) . . . . ?
O9A Mo2 O10 Mo5 137.2(13) . . . 3_666 ?
O9B Mo2 O8B Mo1 -125(3) . . . . ?
O9B Mo2 O8B O8A 12(3) . . . . ?
O9B Mo2 O10 Mo5 147.7(13) . . . 3_666 ?
O8A Mo2 O9A O9B 51(4) . . . . ?
O8A Mo2 O9B O9A -130(4) . . . . ?
O8A Mo2 O8B Mo1 -137(5) . . . . ?
O8A Mo2 O10 Mo5 -122.6(12) . . . 3_666 ?
O8A Mo1 O6B Mo3 -36(3) . . . 3_666 ?
O8A Mo1 O6B O6A -158.6(15) . . . . ?
O8A Mo1 O8B Mo2 135(6) . . . . ?
O8A Mo1 O7A Mo04 -80.4(12) . . . . ?
O8A Mo1 O7A O7B -118(3) . . . . ?
O8A Mo1 O7B Mo04 -35.6(19) . . . . ?
O8A Mo1 O7B O7A 61(3) . . . . ?
O8B Mo2 O9A O9B 52(4) . . . . ?
O8B Mo2 O9B O9A -134(4) . . . . ?
O8B Mo2 O10 Mo5 -102.5(13) . . . 3_666 ?
O8B Mo1 O6B Mo3 -40(3) . . . 3_666 ?
O8B Mo1 O6B O6A -162.9(14) . . . . ?
O8B Mo1 O7A Mo04 -63.0(12) . . . . ?
O8B Mo1 O7A O7B -101(3) . . . . ?
O8B Mo1 O7B Mo04 -19.2(19) . . . . ?
O8B Mo1 O7B O7A 78(3) . . . . ?
O7A Mo1 O6B Mo3 -134(2) . . . 3_666 ?
O7A Mo1 O6B O6A 104.0(15) . . . . ?
O7A Mo1 O8B Mo2 49(3) . . . . ?
O7A Mo1 O8B O8A -86(3) . . . . ?
O7A Mo1 O7B Mo04 -97(4) . . . . ?
O7A Mo04 O21B Mo4 -69(2) . . . . ?
O7A Mo04 O21B O21A -163.4(15) . . . . ?
O7A Mo04 O19B Mo5 151.3(19) . . . . ?
O7A Mo04 O19B O19A -106.8(13) . . . . ?
O7A Mo04 O19B O20B 7.5(13) . . . . ?
O7A Mo04 O7B Mo1 92(4) . . . . ?
O7A Mo04 O12B Mo2 -39(2) . . . . ?
O7A Mo04 O12B O12A 72(3) . . . . ?
O7B Mo1 O6B Mo3 -122(2) . . . 3_666 ?
O7B Mo1 O6B O6A 116.0(15) . . . . ?
O7B Mo1 O8B Mo2 27(3) . . . . ?
O7B Mo1 O8B O8A -108(3) . . . . ?
O7B Mo1 O7A Mo04 38(2) . . . . ?
O7B Mo04 O21B Mo4 -50(2) . . . . ?
O7B Mo04 O21B O21A -144.3(13) . . . . ?
O7B Mo04 O19B Mo5 141(2) . . . . ?
O7B Mo04 O19B O19A -117.0(14) . . . . ?
O7B Mo04 O19B O20B -2.6(13) . . . . ?
O7B Mo04 O12B Mo2 -20(2) . . . . ?
O7B Mo04 O12B O12A 90(3) . . . . ?
O12B Mo2 O9A O9B -45(4) . . . . ?
O12B Mo2 O9B O9A 139(4) . . . . ?
O12B Mo2 O8B Mo1 -26(3) . . . . ?
O12B Mo2 O8B O8A 111(3) . . . . ?
O12B Mo2 O10 Mo5 -23(2) . . . 3_666 ?
O12B Mo04 O21B Mo4 -132.4(16) . . . . ?
O12B Mo04 O21B O21A 133.1(13) . . . . ?
O12B Mo04 O19B Mo5 74(2) . . . . ?
O12B Mo04 O19B O19A 176.2(13) . . . . ?
O12B Mo04 O19B O20B -69.5(17) . . . . ?
O12B Mo04 O7B Mo1 19.2(19) . . . . ?
O12B Mo04 O7B O7A -73(3) . . . . ?
O12A Mo2 O9A O9B -38(4) . . . . ?
O12A Mo2 O9B O9A 142(4) . . . . ?
O12A Mo2 O8B Mo1 -45(3) . . . . ?
O12A Mo2 O8B O8A 93(3) . . . . ?
O12A Mo2 O10 Mo5 -26(4) . . . 3_666 ?
O12A Mo04 O21B Mo4 -145.5(15) . . . . ?
O12A Mo04 O21B O21A 120.1(12) . . . . ?
O12A Mo04 O19B Mo5 93(2) . . . . ?
O12A Mo04 O19B O19A -165.3(14) . . . . ?
O12A Mo04 O19B O20B -51(2) . . . . ?
O12A Mo04 O7B Mo1 37.1(19) . . . . ?
O12A Mo04 O7B O7A -55(3) . . . . ?
O12A Mo04 O12B Mo2 -110(5) . . . . ?
O10 Mo2 O9A O9B 146(4) . . . . ?
O10 Mo2 O9B O9A -37(4) . . . . ?
O10 Mo2 O8B Mo1 122(3) . . . . ?
O10 Mo2 O8B O8A -100(3) . . . . ?
O10 Mo5 O19B Mo04 -48(2) 3_666 . . . ?
O10 Mo5 O19B O19A -151.1(11) 3_666 . . . ?
O10 Mo5 O19B O20B 107.6(10) 3_666 . . . ?
O10 Mo5 O20A Mo3 -51.8(13) 3_666 . . 3_666 ?
O10 Mo5 O20A O20B -167.6(11) 3_666 . . . ?
O10 Mo5 O20B O19B -135.7(7) 3_666 . . . ?
O10 Mo5 O20B O20A 14.9(13) 3_666 . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 240 electrons were 
found in a volume of 710Å³ in 1 void per unit cell. 
This is consistent with the presence of 
12[H2O] per Formula Unit 
which account for 240 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 355.4 119.9 '12 H2O'
2 0.500 0.500 1.000 355.4 119.9 '12 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.253
_oxdiff_exptl_absorpt_empirical_full_min 0.265
_vrf_PLAT971_exp_7898            
;
PROBLEM: Check Calcd Resid. Dens.  0.78Ang From Mo4             3.39 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_PLAT972_exp_7898            
;
PROBLEM: Check Calcd Resid. Dens.  0.92Ang From Mo4            -2.76 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.
;
# start Validation Reply Form
_vrf_PLAT975_exp_7898            
;
PROBLEM: Check Calcd Resid. Dens.  0.68Ang From O10     .       2.21 eA-3  
RESPONSE: The maxima in the residual density in the vicinity of oxygen
atoms are due to the highly disordered polyoxo anion and cannot 
correspond to missed atoms.
;
####################################################################### 
# 
# 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_exp_7093
_database_code_depnum_ccdc_archive 'CCDC 2514655'
loop_
_audit_author_name
_audit_author_address
'Dino Kuzman'
;University of Zagreb
Croatia
;
_audit_update_record             
;
2025-12-10 deposited with the CCDC.	2026-01-20 downloaded from the CCDC.
;
_audit_creation_date             2025-12-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ge Mo12 O40, 4(C6 H16 Co N4 O4), 12H2O'
_chemical_formula_sum            'C24 H88 Co4 Ge Mo12 N16 O68'
_chemical_formula_weight         3148.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 Co4 Mo12 N16 O68 Ge'
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'
Ge Ge -1.0885 0.8855 '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                   13.1320(7)
_cell_length_b                   12.0745(7)
_cell_length_c                   25.9671(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.300(5)
_cell_angle_gamma                90
_cell_volume                     4110.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3815
_cell_measurement_temperature    177.1(2)
_cell_measurement_theta_max      77.4250
_cell_measurement_theta_min      3.4180
_shelx_estimated_absorpt_T_max   0.666
_shelx_estimated_absorpt_T_min   0.177
_exptl_absorpt_coefficient_mu    22.121
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_correction_T_min  0.153
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3064
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0619
-1 0 0 0.0520
0 -2 1 0.0298
0 2 -1 0.0345
0 0 1 0.0173
0 0 -1 0.0048

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
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
0.9999 -0.0012 0.0036 0.0296 0.0966 0.0600
-0.9999 0.0012 -0.0036 -0.0296 -0.0966 -0.0600
-0.0008 -2.0001 1.0024 -0.0558 -0.1192 0.2267
0.0008 2.0001 -1.0024 0.0558 0.1192 -0.2267
-0.0002 0.0011 0.9991 -0.0565 0.0156 0.0097
0.0002 -0.0011 -0.9991 0.0565 -0.0156 -0.0097

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1005
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            35687
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.239
_diffrn_reflns_theta_min         4.039
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      177.1(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00 -35.00   0.50    1.50    --  -47.74 -42.00  13.00   86
  2  ω    -45.00  19.00   0.50    1.50    --  -47.74  42.00 165.00  128
  3  ω     11.00  47.00   0.50    1.50    --   47.74 -42.00  13.00   72
  4  ω     41.00 120.00   0.50    1.50    --   47.74  42.00 165.00  158
  5  ω   -146.00-121.00   0.50    6.00    --  -91.75 -42.00  13.00   50
  6  ω    -47.00 -20.00   0.50    6.00    --  -91.75  42.00 165.00   54
  7  ω    137.00 177.00   0.50    6.00    --  113.25  42.00 165.00   80
  8  ω   -119.00 -88.00   0.50    1.50    --  -47.74 -77.00-120.00   62
  9  ω   -119.00 -89.00   0.50    1.50    --  -47.74 -77.00 -90.00   60
 10  ω    -83.00 -14.00   0.50    1.50    --  -47.74 125.00-120.00  138
 11  ω   -118.00 -89.00   0.50    1.50    --  -47.74 -77.00   0.00   58
 12  ω   -118.00 -88.00   0.50    1.50    --  -47.74 -77.00 -60.00   60
 13  ω    -51.00 -21.00   0.50    6.00    --  -91.75  61.00 -30.00   60
 14  ω    102.00 177.00   0.50    6.00    --  113.25  15.00 -60.00  150
 15  ω     42.00  67.00   0.50    6.00    --  113.25 -61.00   0.00   50
 16  ω    140.00 178.00   0.50    6.00    --  113.25  30.00-120.00   76
 17  ω     42.00  67.00   0.50    6.00    --  113.25 -61.00 150.00   50
 18  ω     50.00  91.00   0.50    6.00    --  113.25 -77.00 -90.00   82
 19  ω     45.00 104.00   0.50    6.00    --  113.25 -95.00 150.00  118
 20  ω     45.00  70.00   0.50    6.00    --  113.25 -61.00-180.00   50
 21  ω     42.00  67.00   0.50    6.00    --  113.25 -61.00-150.00   50
 22  ω     48.00  97.00   0.50    6.00    --  113.25 -77.00   0.00   98
 23  ω     44.00 104.00   0.50    6.00    --  113.25 -77.00  60.00  120
 24  ω     44.00  92.00   0.50    6.00    --  113.25 -77.00  30.00   96
 25  ω    153.00 178.00   0.50    6.00    --  113.25  61.00-180.00   50
 26  ω     42.00  70.00   0.50    6.00    --  113.25 -61.00  90.00   56
 27  ω     44.00  88.00   0.50    6.00    --  113.25 -95.00 120.00   88
 28  ω     45.00 102.00   0.50    6.00    --  113.25-125.00   0.00  114
 29  ω     42.00  67.00   0.50    6.00    --  113.25 -61.00 -90.00   50
 30  ω     97.00 140.00   0.50    6.00    --  113.25  61.00-180.00   86
 31  ω    104.00 130.00   0.50    6.00    --  113.25  30.00 -60.00   52
 32  ω     45.00  70.00   0.50    6.00    --  113.25 -61.00  60.00   50
 33  ω     42.00  67.00   0.50    6.00    --  113.25 -61.00 -60.00   50
 34  ω    121.00 173.00   0.50    6.00    --  113.25  15.00 150.00  104
 35  ω     57.00  83.00   0.50    6.00    --  113.25 -77.00-150.00   52
 36  ω     47.00  97.00   0.50    6.00    --  113.25 -77.00-120.00  100
 37  ω    104.00 136.00   0.50    6.00    --  113.25  30.00-120.00   64
;
_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      0.0298196000
_diffrn_orient_matrix_UB_12      -0.0004240000
_diffrn_orient_matrix_UB_13      -0.0564989000
_diffrn_orient_matrix_UB_21      0.0966086000
_diffrn_orient_matrix_UB_22      0.0673346000
_diffrn_orient_matrix_UB_23      0.0155160000
_diffrn_orient_matrix_UB_31      0.0598333000
_diffrn_orient_matrix_UB_32      -0.1084302000
_diffrn_orient_matrix_UB_33      0.0098770000
_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                6396
_reflns_number_total             8715
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.105a 64-bit (release 11-01-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.878
_refine_diff_density_min         -1.720
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       0.00022(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   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         8715
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0881
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0898P)²+63.1675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2148
_refine_ls_wR_factor_ref         0.2299
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H) groups, All N(H,H,H,H)
  groups
2. Restrained distances
 Mo4-O16B
 1.65 with sigma of 0.001
 N8-C12A \\sim N8-C12B
 with sigma of 0.02
 C11-C12A \\sim C11-C12B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O7A) = Uanis(O7B)
Uanis(O11B) = Uanis(O11A)
Uanis(O8A) = Uanis(O8B)
Uanis(O12A) = Uanis(O12B)
Uanis(O10B) = Uanis(O10A)
Uanis(O20A) = Uanis(O20B)
Uanis(O16A) = Uanis(O16B)
Uanis(O21B) = Uanis(O21A)
Uanis(O19B) = Uanis(O19A)
Uanis(O18B) = Uanis(O18A)
Uanis(O8B) = Uanis(O8A) = Uanis(O17)
Uanis(C11) = Uanis(C12A) = Uanis(C12B)
4. Others
 Sof(H8BC)=Sof(H8BD)=Sof(H11C)=Sof(H11D)=Sof(C12B)=Sof(H12C)=Sof(H12D)=1-FVAR(1)
 Sof(H8AA)=Sof(H8AB)=Sof(H11A)=Sof(H11B)=Sof(C12A)=Sof(H12A)=Sof(H12B)=FVAR(1)
 Fixed Sof: O4(0.5) O7B(0.5) O8B(0.5) O3(0.5) O11B(0.5) O2(0.5) O1(0.5)
 O8A(0.5) O11A(0.5) O7A(0.5) O12A(0.5) O12B(0.5) O10A(0.5) O10B(0.5) O20A(0.5)
 O20B(0.5) O16B(0.5) O16A(0.5) O21A(0.5) O21B(0.5) O19B(0.5) O19A(0.5)
 O18B(0.5) O18A(0.5)
5.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), N4(H4A,H4B), N3(H3A,H3B), N1(H1A,H1B), N7(H7A,H7B), N6(H6A,H6B),
 N5(H5A,H5B), N8(H8AA,H8AB), N8(H8BC,H8BD), C6(H6C,H6D), C5(H5C,H5D), C9(H9A,
 H9B), C10(H10A,H10B), C3(H3C,H3D), C4(H4C,H4D), C11(H11A,H11B), C11(H11C,H11D),
  C12A(H12A,H12B), C12B(H12C,H12D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo4 Mo 0.37632(8) 0.33728(10) 0.40286(4) 0.0492(3) Uani 1 1 d D . . . .
Mo3 Mo 0.63615(9) 0.40114(10) 0.39661(4) 0.0526(3) Uani 1 1 d . . . . .
Mo5 Mo 0.23128(8) 0.46560(12) 0.49710(5) 0.0564(3) Uani 1 1 d . . . . .
Ge1 Ge 0.500000 0.500000 0.500000 0.0334(4) Uani 1 2 d S . P . .
Mo6 Mo 0.34565(9) 0.63070(14) 0.40288(5) 0.0678(4) Uani 1 1 d . . . . .
Mo2 Mo 0.61077(11) 0.69037(12) 0.41751(5) 0.0683(4) Uani 1 1 d . . . . .
Mo1 Mo 0.44320(10) 0.78651(11) 0.50908(6) 0.0686(4) Uani 1 1 d . . . . .
Co2 Co 0.12608(14) 0.94615(15) 0.30227(7) 0.0347(4) Uani 1 1 d . . . . .
Co1 Co 0.91145(13) 0.47509(15) 0.25194(8) 0.0357(4) Uani 1 1 d . . . . .
O28 O 0.0928(5) 0.8043(6) 0.2709(3) 0.0384(17) Uani 1 1 d . . . . .
O27 O 0.2637(6) 0.9101(6) 0.2901(3) 0.0430(19) Uani 1 1 d . . . . .
O24 O 0.8999(6) 0.3337(7) 0.2821(3) 0.0421(18) Uani 1 1 d . . . . .
O30 O 0.1745(6) 0.6532(6) 0.2454(3) 0.0411(18) Uani 1 1 d . . . . .
O23 O 0.7838(6) 0.4397(7) 0.2154(4) 0.046(2) Uani 1 1 d . . . . .
O29 O 0.3534(6) 0.7781(7) 0.2531(3) 0.045(2) Uani 1 1 d . . . . .
O25 O 0.6739(7) 0.2974(8) 0.2059(4) 0.059(3) Uani 1 1 d . . . . .
O26 O 0.7944(7) 0.1872(6) 0.2803(4) 0.051(2) Uani 1 1 d . . . . .
N2 N 1.0360(7) 0.4973(8) 0.2932(4) 0.041(2) Uani 1 1 d . . . . .
H2A H 1.061343 0.430783 0.304396 0.049 Uiso 1 1 calc R U . . .
H2B H 1.083200 0.530185 0.273935 0.049 Uiso 1 1 calc R U . . .
N4 N 0.9189(7) 0.6159(9) 0.2144(4) 0.046(2) Uani 1 1 d . . . . .
H4A H 0.860602 0.655513 0.217394 0.055 Uiso 1 1 calc R U . . .
H4B H 0.972484 0.656966 0.227465 0.055 Uiso 1 1 calc R U . . .
N3 N 0.9829(7) 0.4117(8) 0.1955(4) 0.042(2) Uani 1 1 d . . . . .
H3A H 1.039511 0.375469 0.208386 0.050 Uiso 1 1 calc R U . . .
H3B H 0.941762 0.361599 0.178375 0.050 Uiso 1 1 calc R U . . .
N1 N 0.8423(7) 0.5457(8) 0.3078(4) 0.045(2) Uani 1 1 d . . . . .
H1A H 0.824659 0.616263 0.298818 0.054 Uiso 1 1 calc R U . . .
H1B H 0.784468 0.507729 0.314044 0.054 Uiso 1 1 calc R U . . .
N7 N 0.1709(8) 1.0815(9) 0.3364(4) 0.046(2) Uani 1 1 d . . . . .
H7A H 0.223880 1.111291 0.320036 0.055 Uiso 1 1 calc R U . . .
H7B H 0.119058 1.131630 0.335319 0.055 Uiso 1 1 calc R U . . .
N6 N -0.0191(8) 0.9730(9) 0.3049(5) 0.047(2) Uani 1 1 d . . . . .
H6A H -0.050790 0.912366 0.317310 0.056 Uiso 1 1 calc R U . . .
H6B H -0.030606 1.031609 0.325842 0.056 Uiso 1 1 calc R U . . .
N5 N 0.1162(7) 1.0230(9) 0.2365(4) 0.044(2) Uani 1 1 d . . . . .
H5A H 0.164142 1.077400 0.236380 0.053 Uiso 1 1 calc R U . . .
H5B H 0.127966 0.974714 0.210644 0.053 Uiso 1 1 calc R U . . .
O9 O 0.6541(8) 0.7722(9) 0.3737(4) 0.065(3) Uani 1 1 d . . . . .
N8 N 0.1350(9) 0.8802(8) 0.3704(4) 0.048(2) Uani 1 1 d D . . . .
H8AA H 0.076741 0.842276 0.375893 0.058 Uiso 0.71(4) 1 calc R U P A 1
H8AB H 0.188310 0.832006 0.373245 0.058 Uiso 0.71(4) 1 calc R U P A 1
H8BC H 0.073240 0.882037 0.384580 0.058 Uiso 0.29(4) 1 calc R U P A 2
H8BD H 0.155923 0.808509 0.368774 0.058 Uiso 0.29(4) 1 calc R U P A 2
O22 O 0.2688(9) 0.6888(10) 0.3594(4) 0.077(3) Uani 1 1 d . . . . .
O6 O 0.3609(9) 0.7295(10) 0.5601(6) 0.095(5) Uani 1 1 d . . . . .
O15 O 0.4366(9) 0.2276(10) 0.4411(6) 0.092(4) Uani 1 1 d . . . . .
O14 O 0.5101(8) 0.3718(11) 0.3714(5) 0.082(4) Uani 1 1 d . . . . .
C7 C 0.2742(8) 0.8152(9) 0.2669(5) 0.037(2) Uani 1 1 d . . . . .
C8 C 0.1717(8) 0.7504(9) 0.2593(4) 0.033(2) Uani 1 1 d . . . . .
C1 C 0.7508(8) 0.3406(10) 0.2258(5) 0.043(3) Uani 1 1 d . . . . .
C2 C 0.8195(9) 0.2799(9) 0.2673(5) 0.043(3) Uani 1 1 d . . . . .
O5 O 0.4217(11) 0.9192(9) 0.5159(7) 0.102(5) Uani 1 1 d . . . . .
C6 C 0.9325(9) 0.5881(11) 0.1591(5) 0.047(3) Uani 1 1 d . . . . .
H6C H 0.954465 0.654372 0.140269 0.056 Uiso 1 1 calc R U . . .
H6D H 0.867632 0.560870 0.142422 0.056 Uiso 1 1 calc R U . . .
O13 O 0.7073(9) 0.3613(14) 0.3501(5) 0.094(4) Uani 1 1 d . . . . .
C5 C 1.0134(10) 0.4990(11) 0.1588(5) 0.049(3) Uani 1 1 d . . . . .
H5C H 1.017144 0.467751 0.123715 0.058 Uiso 1 1 calc R U . . .
H5D H 1.080950 0.529790 0.169905 0.058 Uiso 1 1 calc R U . . .
C9 C 0.0135(10) 1.0720(12) 0.2279(6) 0.053(3) Uani 1 1 d . . . . .
H9A H 0.011092 1.146273 0.243892 0.063 Uiso 1 1 calc R U . . .
H9B H -0.004489 1.079370 0.190467 0.063 Uiso 1 1 calc R U . . .
C10 C -0.0574(11) 0.9967(13) 0.2517(7) 0.062(4) Uani 1 1 d . . . . .
H10A H -0.063386 0.926980 0.231670 0.074 Uiso 1 1 calc R U . . .
H10B H -0.125810 1.031119 0.251792 0.074 Uiso 1 1 calc R U . . .
C3 C 0.9131(11) 0.5468(14) 0.3556(6) 0.059(4) Uani 1 1 d . . . . .
H3C H 0.892434 0.605077 0.379698 0.071 Uiso 1 1 calc R U . . .
H3D H 0.911465 0.474345 0.373399 0.071 Uiso 1 1 calc R U . . .
O4 O 0.4746(9) 0.6309(11) 0.4644(5) 0.023(3) Uani 0.5 1 d . . P B .
O7B O 0.5628(15) 0.7518(15) 0.4707(8) 0.053(3) Uani 0.5 1 d . . P B 1
C4 C 1.0154(12) 0.5692(16) 0.3386(6) 0.069(4) Uani 1 1 d . . . . .
H4C H 1.066678 0.554112 0.367208 0.083 Uiso 1 1 calc R U . . .
H4D H 1.020912 0.648124 0.328872 0.083 Uiso 1 1 calc R U . . .
O8B O 0.361(2) 0.711(2) 0.4644(9) 0.084(3) Uani 0.5 1 d . . P B 1
O3 O 0.3920(10) 0.4830(10) 0.5361(5) 0.028(3) Uani 0.5 1 d . . P B .
O11B O 0.4646(14) 0.7076(15) 0.3744(7) 0.048(3) Uani 0.5 1 d . . P B -1
O2 O 0.4900(11) 0.6014(12) 0.5421(6) 0.032(3) Uani 0.5 1 d . . P B .
O1 O 0.6054(12) 0.5226(14) 0.5372(6) 0.039(3) Uani 0.5 1 d . . P B .
O8A O 0.345(2) 0.782(2) 0.4489(9) 0.084(3) Uani 0.5 1 d . . P B -1
O11A O 0.4784(14) 0.6363(15) 0.3949(7) 0.048(3) Uani 0.5 1 d . . P B 1
O7A O 0.5484(14) 0.8256(14) 0.4557(8) 0.053(3) Uani 0.5 1 d . . P B -1
O12A O 0.6514(13) 0.5497(15) 0.3721(6) 0.041(3) Uani 0.5 1 d . . P B -1
O12B O 0.5995(13) 0.5518(15) 0.3917(6) 0.041(3) Uani 0.5 1 d . . P B 1
O10A O 0.7499(13) 0.6538(16) 0.4518(7) 0.046(3) Uani 0.5 1 d . . P B -1
O10B O 0.6952(13) 0.6572(16) 0.4670(7) 0.046(3) Uani 0.5 1 d . . P B 1
O20A O 0.2178(16) 0.5595(17) 0.4404(8) 0.049(4) Uani 0.5 1 d . . P B -1
O20B O 0.2609(16) 0.5896(17) 0.4550(8) 0.049(4) Uani 0.5 1 d . . P B 1
O16B O 0.3413(17) 0.254(2) 0.3545(8) 0.070(7) Uani 0.5 1 d D . P C -1
O16A O 0.3010(17) 0.296(3) 0.3523(11) 0.070(7) Uani 0.5 1 d . . P C 1
O21A O 0.2244(14) 0.5672(14) 0.5583(7) 0.043(3) Uani 0.5 1 d . . P B 1
O21B O 0.2775(14) 0.5473(14) 0.5451(7) 0.043(3) Uani 0.5 1 d . . P B -1
O19B O 0.1113(16) 0.431(2) 0.5050(7) 0.051(4) Uani 0.5 1 d . . P B 1
O19A O 0.1076(16) 0.449(2) 0.4821(7) 0.051(4) Uani 0.5 1 d . . P B -1
O18B O 0.2908(17) 0.371(2) 0.4523(8) 0.053(4) Uani 0.5 1 d . . P B -1
O18A O 0.2529(17) 0.343(2) 0.4378(8) 0.053(4) Uani 0.5 1 d . . P B 1
O17 O 0.3532(10) 0.4893(10) 0.3774(5) 0.084(3) Uani 1 1 d . . . . .
C11 C 0.2025(18) 1.0574(14) 0.3892(6) 0.082(5) Uani 1 1 d D . . . .
H11A H 0.276254 1.039745 0.391335 0.099 Uiso 0.71(4) 1 calc R U P A 1
H11B H 0.192443 1.124140 0.410425 0.099 Uiso 0.71(4) 1 calc R U P A 1
H11C H 0.269480 1.092982 0.397123 0.099 Uiso 0.29(4) 1 calc R U P A 2
H11D H 0.153077 1.091839 0.411701 0.099 Uiso 0.29(4) 1 calc R U P A 2
C12A C 0.150(3) 0.970(2) 0.4092(8) 0.082(5) Uani 0.71(4) 1 d D . P A 1
H12A H 0.082823 0.996680 0.419682 0.099 Uiso 0.71(4) 1 calc R U P A 1
H12B H 0.188479 0.941546 0.440270 0.099 Uiso 0.71(4) 1 calc R U P A 1
C12B C 0.211(5) 0.947(2) 0.402(3) 0.082(5) Uani 0.29(4) 1 d D . P A 2
H12C H 0.199693 0.937564 0.438735 0.099 Uiso 0.29(4) 1 calc R U P A 2
H12D H 0.280490 0.921306 0.395417 0.099 Uiso 0.29(4) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo4 O15 1.810(12) . ?
Mo4 O14 2.023(10) . ?
Mo4 O2 2.321(14) 3_666 ?
Mo4 O1 2.302(15) 3_666 ?
Mo4 O16B 1.6500(10) . ?
Mo4 O16A 1.67(2) . ?
Mo4 O18B 1.80(2) . ?
Mo4 O18A 1.90(2) . ?
Mo4 O17 1.969(11) . ?
Mo3 O6 1.937(12) 3_666 ?
Mo3 O14 1.780(11) . ?
Mo3 O13 1.641(11) . ?
Mo3 O3 2.284(14) 3_666 ?
Mo3 O2 2.363(15) 3_666 ?
Mo3 O12A 1.919(17) . ?
Mo3 O12B 1.883(18) . ?
Mo3 O21A 2.150(18) 3_666 ?
Mo5 O3 2.297(13) . ?
Mo5 O1 2.373(16) 3_666 ?
Mo5 O10B 1.974(19) 3_666 ?
Mo5 O20A 1.86(2) . ?
Mo5 O20B 1.91(2) . ?
Mo5 O21A 2.015(18) . ?
Mo5 O21B 1.676(18) . ?
Mo5 O19B 1.66(2) . ?
Mo5 O19A 1.66(2) . ?
Mo5 O18B 1.83(2) . ?
Mo5 O18A 2.17(2) . ?
Ge1 O4 1.851(13) 3_666 ?
Ge1 O4 1.851(13) . ?
Ge1 O3 1.757(16) 3_666 ?
Ge1 O3 1.757(16) . ?
Ge1 O2 1.651(15) . ?
Ge1 O2 1.651(15) 3_666 ?
Ge1 O1 1.665(15) 3_666 ?
Ge1 O1 1.665(16) . ?
Mo6 O22 1.630(10) . ?
Mo6 O4 2.261(12) . ?
Mo6 O8B 1.87(3) . ?
Mo6 O11B 1.995(18) . ?
Mo6 O1 2.478(16) 3_666 ?
Mo6 O8A 2.19(3) . ?
Mo6 O11A 1.769(18) . ?
Mo6 O20A 2.17(2) . ?
Mo6 O20B 1.87(2) . ?
Mo6 O17 1.836(13) . ?
Mo2 O9 1.634(10) . ?
Mo2 O4 2.335(12) . ?
Mo2 O7B 1.719(19) . ?
Mo2 O3 2.417(13) 3_666 ?
Mo2 O11B 2.175(17) . ?
Mo2 O11A 1.917(17) . ?
Mo2 O7A 2.101(18) . ?
Mo2 O12A 2.153(17) . ?
Mo2 O12B 1.806(17) . ?
Mo2 O10A 2.034(17) . ?
Mo2 O10B 1.697(18) . ?
Mo1 O6 1.886(13) . ?
Mo1 O15 1.990(14) 3_666 ?
Mo1 O5 1.639(12) . ?
Mo1 O4 2.258(13) . ?
Mo1 O7B 1.953(19) . ?
Mo1 O8B 1.79(3) . ?
Mo1 O2 2.460(14) . ?
Mo1 O8A 1.97(3) . ?
Mo1 O7A 2.07(2) . ?
Co2 O28 1.936(8) . ?
Co2 O27 1.902(8) . ?
Co2 N7 1.935(10) . ?
Co2 N6 1.939(10) . ?
Co2 N5 1.941(11) . ?
Co2 N8 1.938(11) . ?
Co1 O24 1.888(8) . ?
Co1 O23 1.926(8) . ?
Co1 N2 1.922(9) . ?
Co1 N4 1.965(11) . ?
Co1 N3 1.942(11) . ?
Co1 N1 1.952(11) . ?
O28 C8 1.274(13) . ?
O27 C7 1.307(13) . ?
O24 C2 1.280(14) . ?
O30 C8 1.229(13) . ?
O23 C1 1.306(14) . ?
O29 C7 1.206(14) . ?
O25 C1 1.224(14) . ?
O26 C2 1.220(14) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C4 1.501(19) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C6 1.495(17) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C5 1.490(16) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C3 1.506(17) . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N7 C11 1.438(18) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 C10 1.47(2) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 C9 1.478(16) . ?
N8 H8AA 0.9100 . ?
N8 H8AB 0.9100 . ?
N8 H8BC 0.9100 . ?
N8 H8BD 0.9100 . ?
N8 C12A 1.49(2) . ?
N8 C12B 1.49(3) . ?
C7 C8 1.559(14) . ?
C1 C2 1.549(18) . ?
C6 H6C 0.9900 . ?
C6 H6D 0.9900 . ?
C6 C5 1.512(17) . ?
C5 H5C 0.9900 . ?
C5 H5D 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.46(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C3 C4 1.46(2) . ?
O4 O8B 1.78(3) . ?
O4 O11A 1.81(2) . ?
O7B O7A 0.99(2) . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
O8B O8A 0.97(3) . ?
O3 O21B 1.72(2) . ?
O11B O11A 1.02(2) . ?
O2 O1 1.80(2) . ?
O12A O12B 0.87(2) . ?
O10A O10B 0.84(2) . ?
O20A O20B 0.76(2) . ?
O16B O16A 0.73(3) . ?
O21A O21B 0.83(2) . ?
O19B O19A 0.631(18) . ?
O18B O18A 0.70(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C11 C12A 1.37(2) . ?
C11 C12B 1.37(3) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O15 Mo4 O14 90.5(5) . . ?
O15 Mo4 O2 66.7(6) . 3_666 ?
O15 Mo4 O1 98.2(6) . 3_666 ?
O15 Mo4 O18A 97.1(8) . . ?
O15 Mo4 O17 157.0(6) . . ?
O14 Mo4 O2 62.6(5) . 3_666 ?
O14 Mo4 O1 93.6(6) . 3_666 ?
O1 Mo4 O2 45.8(5) 3_666 3_666 ?
O16B Mo4 O15 93.9(11) . . ?
O16B Mo4 O14 91.6(10) . . ?
O16B Mo4 O2 146.1(9) . 3_666 ?
O16B Mo4 O1 166.8(10) . 3_666 ?
O16B Mo4 O16A 25.5(12) . . ?
O16B Mo4 O18B 121.5(11) . . ?
O16B Mo4 O18A 100.2(11) . . ?
O16B Mo4 O17 106.2(12) . . ?
O16A Mo4 O15 115.8(13) . . ?
O16A Mo4 O14 103.4(11) . . ?
O16A Mo4 O2 166.0(10) . 3_666 ?
O16A Mo4 O1 141.4(11) . 3_666 ?
O16A Mo4 O18B 105.2(11) . . ?
O16A Mo4 O18A 84.5(11) . . ?
O16A Mo4 O17 86.5(13) . . ?
O18B Mo4 O15 92.8(9) . . ?
O18B Mo4 O14 146.3(8) . . ?
O18B Mo4 O2 88.2(7) . 3_666 ?
O18B Mo4 O1 52.8(8) . 3_666 ?
O18B Mo4 O18A 21.4(6) . . ?
O18B Mo4 O17 86.3(9) . . ?
O18A Mo4 O14 165.4(8) . . ?
O18A Mo4 O2 109.2(7) . 3_666 ?
O18A Mo4 O1 73.1(7) . 3_666 ?
O18A Mo4 O17 90.3(8) . . ?
O17 Mo4 O14 78.1(5) . . ?
O17 Mo4 O2 90.4(6) . 3_666 ?
O17 Mo4 O1 63.3(6) . 3_666 ?
O6 Mo3 O3 93.0(6) 3_666 3_666 ?
O6 Mo3 O2 65.8(5) 3_666 3_666 ?
O6 Mo3 O21A 80.8(6) 3_666 3_666 ?
O14 Mo3 O6 92.2(5) . 3_666 ?
O14 Mo3 O3 102.4(6) . 3_666 ?
O14 Mo3 O2 64.7(6) . 3_666 ?
O14 Mo3 O12A 100.2(6) . . ?
O14 Mo3 O12B 86.5(6) . . ?
O14 Mo3 O21A 168.6(6) . 3_666 ?
O13 Mo3 O6 101.3(7) . 3_666 ?
O13 Mo3 O14 103.2(7) . . ?
O13 Mo3 O3 150.0(7) . 3_666 ?
O13 Mo3 O2 160.6(7) . 3_666 ?
O13 Mo3 O12A 87.4(8) . . ?
O13 Mo3 O12B 112.8(7) . . ?
O13 Mo3 O21A 87.1(7) . 3_666 ?
O3 Mo3 O2 48.9(5) 3_666 3_666 ?
O12A Mo3 O6 162.9(7) . 3_666 ?
O12A Mo3 O3 72.9(6) . 3_666 ?
O12A Mo3 O2 109.1(6) . 3_666 ?
O12A Mo3 O21A 85.0(7) . 3_666 ?
O12B Mo3 O6 145.3(7) . 3_666 ?
O12B Mo3 O3 53.8(6) . 3_666 ?
O12B Mo3 O2 82.6(6) . 3_666 ?
O12B Mo3 O12A 26.6(6) . . ?
O12B Mo3 O21A 94.1(7) . 3_666 ?
O21A Mo3 O3 69.2(6) 3_666 3_666 ?
O21A Mo3 O2 104.1(6) 3_666 3_666 ?
O3 Mo5 O1 48.2(5) . 3_666 ?
O10B Mo5 O3 56.5(6) 3_666 . ?
O10B Mo5 O1 78.1(7) 3_666 3_666 ?
O10B Mo5 O21A 97.3(7) 3_666 . ?
O10B Mo5 O18A 75.1(8) 3_666 . ?
O20A Mo5 O3 109.7(7) . . ?
O20A Mo5 O1 73.3(8) . 3_666 ?
O20A Mo5 O10B 148.7(9) . 3_666 ?
O20A Mo5 O20B 23.1(7) . . ?
O20A Mo5 O21A 104.3(8) . . ?
O20A Mo5 O18A 82.2(9) . . ?
O20B Mo5 O3 88.2(7) . . ?
O20B Mo5 O1 61.3(8) . 3_666 ?
O20B Mo5 O10B 138.6(9) . 3_666 ?
O20B Mo5 O21A 89.7(8) . . ?
O20B Mo5 O18A 95.1(9) . . ?
O21A Mo5 O3 71.2(6) . . ?
O21A Mo5 O1 110.0(7) . 3_666 ?
O21A Mo5 O18A 172.3(8) . . ?
O21B Mo5 O3 48.2(7) . . ?
O21B Mo5 O1 87.0(7) . 3_666 ?
O21B Mo5 O10B 86.8(8) . 3_666 ?
O21B Mo5 O20A 104.1(9) . . ?
O21B Mo5 O20B 83.5(9) . . ?
O21B Mo5 O21A 23.8(7) . . ?
O21B Mo5 O18B 133.5(9) . . ?
O21B Mo5 O18A 151.0(8) . . ?
O19B Mo5 O3 145.7(7) . . ?
O19B Mo5 O1 161.6(9) . 3_666 ?
O19B Mo5 O10B 101.2(9) . 3_666 ?
O19B Mo5 O20A 101.8(9) . . ?
O19B Mo5 O20B 119.8(10) . . ?
O19B Mo5 O21A 88.4(10) . . ?
O19B Mo5 O21B 111.4(10) . . ?
O19B Mo5 O19A 21.9(6) . . ?
O19B Mo5 O18B 111.4(11) . . ?
O19B Mo5 O18A 94.5(10) . . ?
O19A Mo5 O3 167.3(7) . . ?
O19A Mo5 O1 144.3(7) . 3_666 ?
O19A Mo5 O10B 117.6(10) . 3_666 ?
O19A Mo5 O20A 80.9(9) . . ?
O19A Mo5 O20B 101.0(10) . . ?
O19A Mo5 O21A 99.9(10) . . ?
O19A Mo5 O21B 123.6(10) . . ?
O19A Mo5 O18B 102.8(11) . . ?
O19A Mo5 O18A 85.2(10) . . ?
O18B Mo5 O3 85.6(7) . . ?
O18B Mo5 O1 51.1(8) . 3_666 ?
O18B Mo5 O10B 67.6(9) . 3_666 ?
O18B Mo5 O20A 84.3(10) . . ?
O18B Mo5 O20B 90.8(10) . . ?
O18B Mo5 O21A 156.7(8) . . ?
O18B Mo5 O18A 17.7(8) . . ?
O18A Mo5 O3 102.8(7) . . ?
O18A Mo5 O1 67.4(7) . 3_666 ?
O4 Ge1 O4 180.0(7) . 3_666 ?
O3 Ge1 O4 76.2(5) . 3_666 ?
O3 Ge1 O4 103.8(5) 3_666 3_666 ?
O3 Ge1 O4 103.8(5) . . ?
O3 Ge1 O4 76.2(5) 3_666 . ?
O3 Ge1 O3 180.0(13) 3_666 . ?
O2 Ge1 O4 71.2(6) 3_666 3_666 ?
O2 Ge1 O4 108.8(6) 3_666 . ?
O2 Ge1 O4 71.2(6) . . ?
O2 Ge1 O4 108.8(6) . 3_666 ?
O2 Ge1 O3 111.4(6) . 3_666 ?
O2 Ge1 O3 111.4(6) 3_666 . ?
O2 Ge1 O3 68.6(6) . . ?
O2 Ge1 O3 68.6(6) 3_666 3_666 ?
O2 Ge1 O2 180.0 . 3_666 ?
O2 Ge1 O1 114.2(7) . 3_666 ?
O2 Ge1 O1 114.2(7) 3_666 . ?
O2 Ge1 O1 65.8(7) 3_666 3_666 ?
O2 Ge1 O1 65.8(7) . . ?
O1 Ge1 O4 74.4(7) . 3_666 ?
O1 Ge1 O4 74.4(7) 3_666 . ?
O1 Ge1 O4 105.6(7) . . ?
O1 Ge1 O4 105.6(7) 3_666 3_666 ?
O1 Ge1 O3 112.3(7) 3_666 3_666 ?
O1 Ge1 O3 67.7(7) 3_666 . ?
O1 Ge1 O3 67.7(7) . 3_666 ?
O1 Ge1 O3 112.3(7) . . ?
O1 Ge1 O1 180.0 . 3_666 ?
O22 Mo6 O4 153.9(6) . . ?
O22 Mo6 O8B 113.6(8) . . ?
O22 Mo6 O11B 90.6(6) . . ?
O22 Mo6 O1 152.2(6) . 3_666 ?
O22 Mo6 O8A 89.7(8) . . ?
O22 Mo6 O11A 118.5(7) . . ?
O22 Mo6 O20A 91.0(7) . . ?
O22 Mo6 O20B 104.2(8) . . ?
O22 Mo6 O17 101.2(6) . . ?
O4 Mo6 O1 53.2(5) . 3_666 ?
O8B Mo6 O4 50.0(8) . . ?
O8B Mo6 O11B 91.7(10) . . ?
O8B Mo6 O1 80.8(8) . 3_666 ?
O8B Mo6 O8A 26.2(8) . . ?
O8B Mo6 O20A 82.4(10) . . ?
O11B Mo6 O4 72.0(6) . . ?
O11B Mo6 O1 113.6(6) . 3_666 ?
O11B Mo6 O8A 80.9(9) . . ?
O11B Mo6 O20A 174.0(8) . . ?
O8A Mo6 O4 68.9(7) . . ?
O8A Mo6 O1 107.0(7) . 3_666 ?
O11A Mo6 O4 51.7(6) . . ?
O11A Mo6 O8B 91.4(10) . . ?
O11A Mo6 O11B 30.8(7) . . ?
O11A Mo6 O1 83.1(7) . 3_666 ?
O11A Mo6 O8A 93.9(9) . . ?
O11A Mo6 O20A 149.6(8) . . ?
O11A Mo6 O20B 136.7(9) . . ?
O11A Mo6 O17 85.4(7) . . ?
O20A Mo6 O4 104.5(7) . . ?
O20A Mo6 O1 66.5(7) . 3_666 ?
O20A Mo6 O8A 93.3(9) . . ?
O20B Mo6 O4 86.6(7) . . ?
O20B Mo6 O8B 63.7(10) . . ?
O20B Mo6 O11B 154.6(8) . . ?
O20B Mo6 O1 59.4(8) . 3_666 ?
O20B Mo6 O8A 78.7(9) . . ?
O20B Mo6 O20A 19.8(7) . . ?
O17 Mo6 O4 101.7(5) . . ?
O17 Mo6 O8B 141.7(8) . . ?
O17 Mo6 O11B 103.9(7) . . ?
O17 Mo6 O1 61.0(5) . 3_666 ?
O17 Mo6 O8A 167.9(7) . . ?
O17 Mo6 O20A 81.5(7) . . ?
O17 Mo6 O20B 93.5(7) . . ?
O9 Mo2 O4 149.1(5) . . ?
O9 Mo2 O7B 117.2(7) . . ?
O9 Mo2 O3 152.4(6) . 3_666 ?
O9 Mo2 O11B 85.2(6) . . ?
O9 Mo2 O11A 109.8(6) . . ?
O9 Mo2 O7A 91.2(7) . . ?
O9 Mo2 O12A 89.3(6) . . ?
O9 Mo2 O12B 109.0(6) . . ?
O9 Mo2 O10A 95.5(7) . . ?
O9 Mo2 O10B 115.6(7) . . ?
O4 Mo2 O3 55.9(5) . 3_666 ?
O7B Mo2 O4 52.2(7) . . ?
O7B Mo2 O3 87.5(7) . 3_666 ?
O7B Mo2 O11B 91.1(9) . . ?
O7B Mo2 O11A 91.5(9) . . ?
O7B Mo2 O7A 27.7(8) . . ?
O7B Mo2 O12A 153.5(8) . . ?
O7B Mo2 O12B 132.3(8) . . ?
O7B Mo2 O10A 95.9(8) . . ?
O11B Mo2 O4 67.5(6) . . ?
O11B Mo2 O3 107.5(5) . 3_666 ?
O11A Mo2 O4 49.2(6) . . ?
O11A Mo2 O3 79.5(6) . 3_666 ?
O11A Mo2 O11B 28.0(6) . . ?
O11A Mo2 O7A 92.2(8) . . ?
O11A Mo2 O12A 79.2(7) . . ?
O11A Mo2 O10A 146.7(8) . . ?
O7A Mo2 O4 70.2(6) . . ?
O7A Mo2 O3 114.9(6) . 3_666 ?
O7A Mo2 O11B 79.2(8) . . ?
O7A Mo2 O12A 171.0(7) . . ?
O12A Mo2 O4 105.4(5) . . ?
O12A Mo2 O3 66.5(5) . 3_666 ?
O12A Mo2 O11B 91.9(7) . . ?
O12B Mo2 O4 82.0(6) . . ?
O12B Mo2 O3 51.6(6) . 3_666 ?
O12B Mo2 O11B 81.2(8) . . ?
O12B Mo2 O11A 61.2(8) . . ?
O12B Mo2 O7A 150.5(7) . . ?
O12B Mo2 O12A 23.5(6) . . ?
O12B Mo2 O10A 90.8(8) . . ?
O10A Mo2 O4 113.6(6) . . ?
O10A Mo2 O3 68.4(6) . 3_666 ?
O10A Mo2 O11B 171.7(7) . . ?
O10A Mo2 O7A 109.1(8) . . ?
O10A Mo2 O12A 79.9(7) . . ?
O10B Mo2 O4 91.1(7) . . ?
O10B Mo2 O7B 75.3(9) . . ?
O10B Mo2 O3 56.3(7) . 3_666 ?
O10B Mo2 O11B 158.6(8) . . ?
O10B Mo2 O11A 133.9(8) . . ?
O10B Mo2 O7A 94.6(8) . . ?
O10B Mo2 O12A 93.3(8) . . ?
O10B Mo2 O12B 95.6(8) . . ?
O10B Mo2 O10A 23.9(7) . . ?
O6 Mo1 O15 88.7(6) . 3_666 ?
O6 Mo1 O4 100.7(6) . . ?
O6 Mo1 O7B 142.2(7) . . ?
O6 Mo1 O2 64.3(5) . . ?
O6 Mo1 O8A 99.8(8) . . ?
O6 Mo1 O7A 170.3(6) . . ?
O15 Mo1 O4 95.8(5) 3_666 . ?
O15 Mo1 O2 61.5(5) 3_666 . ?
O15 Mo1 O7A 85.4(7) 3_666 . ?
O5 Mo1 O6 99.9(7) . . ?
O5 Mo1 O15 98.6(7) . 3_666 ?
O5 Mo1 O4 155.0(7) . . ?
O5 Mo1 O7B 114.4(7) . . ?
O5 Mo1 O8B 117.8(9) . . ?
O5 Mo1 O2 153.2(7) . . ?
O5 Mo1 O8A 90.0(9) . . ?
O5 Mo1 O7A 88.5(7) . . ?
O4 Mo1 O2 51.2(5) . . ?
O7B Mo1 O15 71.5(7) . 3_666 ?
O7B Mo1 O4 52.0(6) . . ?
O7B Mo1 O2 77.9(6) . . ?
O7B Mo1 O8A 95.8(9) . . ?
O7B Mo1 O7A 28.2(7) . . ?
O8B Mo1 O6 85.3(9) . . ?
O8B Mo1 O15 143.6(8) . 3_666 ?
O8B Mo1 O4 50.6(8) . . ?
O8B Mo1 O7B 92.0(9) . . ?
O8B Mo1 O2 83.8(8) . . ?
O8B Mo1 O8A 29.4(9) . . ?
O8B Mo1 O7A 94.9(9) . . ?
O8A Mo1 O15 166.8(8) . 3_666 ?
O8A Mo1 O4 72.8(8) . . ?
O8A Mo1 O2 113.1(8) . . ?
O8A Mo1 O7A 84.8(9) . . ?
O7A Mo1 O4 72.4(6) . . ?
O7A Mo1 O2 106.1(6) . . ?
O28 Co2 N6 88.0(4) . . ?
O28 Co2 N5 92.9(4) . . ?
O28 Co2 N8 91.2(4) . . ?
O27 Co2 O28 85.5(3) . . ?
O27 Co2 N7 90.1(4) . . ?
O27 Co2 N6 171.6(4) . . ?
O27 Co2 N5 88.9(4) . . ?
O27 Co2 N8 92.8(5) . . ?
N7 Co2 O28 174.6(4) . . ?
N7 Co2 N6 96.7(5) . . ?
N7 Co2 N5 90.1(4) . . ?
N7 Co2 N8 85.8(4) . . ?
N6 Co2 N5 86.3(5) . . ?
N8 Co2 N6 92.5(5) . . ?
N8 Co2 N5 175.7(5) . . ?
O24 Co1 O23 85.2(3) . . ?
O24 Co1 N2 88.9(4) . . ?
O24 Co1 N4 174.7(4) . . ?
O24 Co1 N3 90.7(4) . . ?
O24 Co1 N1 92.0(4) . . ?
O23 Co1 N4 90.8(4) . . ?
O23 Co1 N3 89.1(4) . . ?
O23 Co1 N1 92.0(4) . . ?
N2 Co1 O23 173.9(4) . . ?
N2 Co1 N4 95.2(4) . . ?
N2 Co1 N3 92.5(4) . . ?
N2 Co1 N1 86.7(5) . . ?
N3 Co1 N4 85.8(4) . . ?
N3 Co1 N1 177.2(4) . . ?
N1 Co1 N4 91.7(4) . . ?
C8 O28 Co2 112.6(7) . . ?
C7 O27 Co2 113.8(7) . . ?
C2 O24 Co1 114.7(8) . . ?
C1 O23 Co1 113.0(7) . . ?
Co1 N2 H2A 109.8 . . ?
Co1 N2 H2B 109.8 . . ?
H2A N2 H2B 108.2 . . ?
C4 N2 Co1 109.4(8) . . ?
C4 N2 H2A 109.8 . . ?
C4 N2 H2B 109.8 . . ?
Co1 N4 H4A 110.3 . . ?
Co1 N4 H4B 110.3 . . ?
H4A N4 H4B 108.6 . . ?
C6 N4 Co1 107.1(8) . . ?
C6 N4 H4A 110.3 . . ?
C6 N4 H4B 110.3 . . ?
Co1 N3 H3A 109.4 . . ?
Co1 N3 H3B 109.4 . . ?
H3A N3 H3B 108.0 . . ?
C5 N3 Co1 111.3(7) . . ?
C5 N3 H3A 109.4 . . ?
C5 N3 H3B 109.4 . . ?
Co1 N1 H1A 109.9 . . ?
Co1 N1 H1B 109.9 . . ?
H1A N1 H1B 108.3 . . ?
C3 N1 Co1 109.0(8) . . ?
C3 N1 H1A 109.9 . . ?
C3 N1 H1B 109.9 . . ?
Co2 N7 H7A 109.8 . . ?
Co2 N7 H7B 109.8 . . ?
H7A N7 H7B 108.3 . . ?
C11 N7 Co2 109.2(9) . . ?
C11 N7 H7A 109.8 . . ?
C11 N7 H7B 109.8 . . ?
Co2 N6 H6A 110.4 . . ?
Co2 N6 H6B 110.4 . . ?
H6A N6 H6B 108.6 . . ?
C10 N6 Co2 106.4(9) . . ?
C10 N6 H6A 110.4 . . ?
C10 N6 H6B 110.4 . . ?
Co2 N5 H5A 109.7 . . ?
Co2 N5 H5B 109.7 . . ?
H5A N5 H5B 108.2 . . ?
C9 N5 Co2 109.9(9) . . ?
C9 N5 H5A 109.7 . . ?
C9 N5 H5B 109.7 . . ?
Co2 N8 H8AA 110.0 . . ?
Co2 N8 H8AB 110.0 . . ?
Co2 N8 H8BC 110.5 . . ?
Co2 N8 H8BD 110.5 . . ?
H8AA N8 H8AB 108.4 . . ?
H8BC N8 H8BD 108.7 . . ?
C12A N8 Co2 108.4(11) . . ?
C12A N8 H8AA 110.0 . . ?
C12A N8 H8AB 110.0 . . ?
C12B N8 Co2 106(2) . . ?
C12B N8 H8BC 110.5 . . ?
C12B N8 H8BD 110.5 . . ?
Mo1 O6 Mo3 135.4(7) . 3_666 ?
Mo4 O15 Mo1 136.5(7) . 3_666 ?
Mo3 O14 Mo4 134.7(8) . . ?
O27 C7 C8 112.7(10) . . ?
O29 C7 O27 125.3(10) . . ?
O29 C7 C8 122.0(10) . . ?
O28 C8 C7 114.9(9) . . ?
O30 C8 O28 126.6(10) . . ?
O30 C8 C7 118.4(10) . . ?
O23 C1 C2 113.0(9) . . ?
O25 C1 O23 125.3(12) . . ?
O25 C1 C2 121.7(11) . . ?
O24 C2 C1 114.0(10) . . ?
O26 C2 O24 127.9(12) . . ?
O26 C2 C1 118.1(10) . . ?
N4 C6 H6C 110.4 . . ?
N4 C6 H6D 110.4 . . ?
N4 C6 C5 106.7(10) . . ?
H6C C6 H6D 108.6 . . ?
C5 C6 H6C 110.4 . . ?
C5 C6 H6D 110.4 . . ?
N3 C5 C6 106.6(11) . . ?
N3 C5 H5C 110.4 . . ?
N3 C5 H5D 110.4 . . ?
C6 C5 H5C 110.4 . . ?
C6 C5 H5D 110.4 . . ?
H5C C5 H5D 108.6 . . ?
N5 C9 H9A 110.4 . . ?
N5 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
C10 C9 N5 106.5(11) . . ?
C10 C9 H9A 110.4 . . ?
C10 C9 H9B 110.4 . . ?
N6 C10 H10A 109.9 . . ?
N6 C10 H10B 109.9 . . ?
C9 C10 N6 109.0(12) . . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N1 C3 H3C 110.4 . . ?
N1 C3 H3D 110.4 . . ?
H3C C3 H3D 108.6 . . ?
C4 C3 N1 106.7(12) . . ?
C4 C3 H3C 110.4 . . ?
C4 C3 H3D 110.4 . . ?
Ge1 O4 Mo6 117.3(6) . . ?
Ge1 O4 Mo2 113.7(6) . . ?
Ge1 O4 Mo1 119.2(6) . . ?
Mo6 O4 Mo2 101.3(5) . . ?
Mo1 O4 Mo6 102.3(5) . . ?
Mo1 O4 Mo2 100.4(5) . . ?
O8B O4 Ge1 126.2(10) . . ?
O8B O4 Mo6 53.5(10) . . ?
O8B O4 Mo2 120.1(10) . . ?
O8B O4 Mo1 51.0(10) . . ?
O8B O4 O11A 93.0(11) . . ?
O11A O4 Ge1 120.9(9) . . ?
O11A O4 Mo6 50.0(6) . . ?
O11A O4 Mo2 53.3(6) . . ?
O11A O4 Mo1 119.9(9) . . ?
Mo2 O7B Mo1 147.6(12) . . ?
O7A O7B Mo2 98.3(19) . . ?
O7A O7B Mo1 82.3(16) . . ?
N2 C4 H4C 109.7 . . ?
N2 C4 H4D 109.7 . . ?
C3 C4 N2 109.9(12) . . ?
C3 C4 H4C 109.7 . . ?
C3 C4 H4D 109.7 . . ?
H4C C4 H4D 108.2 . . ?
Mo1 O8B Mo6 148.0(15) . . ?
O4 O8B Mo6 76.5(10) . . ?
O4 O8B Mo1 78.4(12) . . ?
O8A O8B Mo6 96(2) . . ?
O8A O8B Mo1 86(3) . . ?
O8A O8B O4 130(3) . . ?
Mo3 O3 Mo5 102.0(6) 3_666 . ?
Mo3 O3 Mo2 98.1(5) 3_666 3_666 ?
Mo5 O3 Mo2 95.8(5) . 3_666 ?
Ge1 O3 Mo3 120.5(6) . 3_666 ?
Ge1 O3 Mo5 121.6(7) . . ?
Ge1 O3 Mo2 113.7(6) . 3_666 ?
O21B O3 Mo3 55.9(7) . 3_666 ?
O21B O3 Mo5 46.6(7) . . ?
O21B O3 Ge1 139.4(10) . . ?
O21B O3 Mo2 106.6(9) . 3_666 ?
Mo6 O11B Mo2 116.9(8) . . ?
O11A O11B Mo6 62.3(14) . . ?
O11A O11B Mo2 61.8(13) . . ?
Mo4 O2 Mo3 97.1(5) 3_666 3_666 ?
Mo4 O2 Mo1 95.1(5) 3_666 . ?
Mo3 O2 Mo1 94.3(5) 3_666 . ?
Ge1 O2 Mo4 123.9(8) . 3_666 ?
Ge1 O2 Mo3 121.5(7) . 3_666 ?
Ge1 O2 Mo1 118.1(7) . . ?
Ge1 O2 O1 57.5(7) . . ?
O1 O2 Mo4 66.5(6) . 3_666 ?
O1 O2 Mo3 131.8(9) . 3_666 ?
O1 O2 Mo1 130.6(9) . . ?
Mo4 O1 Mo5 98.5(6) 3_666 3_666 ?
Mo4 O1 Mo6 96.4(5) 3_666 3_666 ?
Mo5 O1 Mo6 94.2(6) 3_666 3_666 ?
Ge1 O1 Mo4 124.3(8) . 3_666 ?
Ge1 O1 Mo5 122.1(8) . 3_666 ?
Ge1 O1 Mo6 114.8(8) . 3_666 ?
Ge1 O1 O2 56.7(7) . . ?
O2 O1 Mo4 67.6(7) . 3_666 ?
O2 O1 Mo5 141.0(10) . 3_666 ?
O2 O1 Mo6 122.7(9) . 3_666 ?
Mo1 O8A Mo6 115.4(10) . . ?
O8B O8A Mo6 58(2) . . ?
O8B O8A Mo1 65(2) . . ?
Mo6 O11A Mo2 149.3(11) . . ?
Mo6 O11A O4 78.3(9) . . ?
O4 O11A Mo2 77.5(7) . . ?
O11B O11A Mo6 86.9(16) . . ?
O11B O11A Mo2 90.2(15) . . ?
O11B O11A O4 122.3(19) . . ?
Mo1 O7A Mo2 115.6(8) . . ?
O7B O7A Mo2 54.1(15) . . ?
O7B O7A Mo1 69.5(16) . . ?
Mo3 O12A Mo2 121.4(7) . . ?
O12B O12A Mo3 74.5(17) . . ?
O12B O12A Mo2 55.4(16) . . ?
Mo2 O12B Mo3 148.7(10) . . ?
O12A O12B Mo3 79.0(18) . . ?
O12A O12B Mo2 101.1(18) . . ?
O10B O10A Mo2 54.9(17) . . ?
Mo2 O10B Mo5 144.7(11) . 3_666 ?
O10A O10B Mo5 77(2) . 3_666 ?
O10A O10B Mo2 101(2) . . ?
Mo5 O20A Mo6 123.9(11) . . ?
O20B O20A Mo5 82(3) . . ?
O20B O20A Mo6 57(2) . . ?
Mo6 O20B Mo5 140.7(13) . . ?
O20A O20B Mo5 75(3) . . ?
O20A O20B Mo6 103(3) . . ?
O16A O16B Mo4 79.0(18) . . ?
O16B O16A Mo4 75.5(18) . . ?
Mo5 O21A Mo3 117.5(8) . 3_666 ?
O21B O21A Mo3 64.4(18) . 3_666 ?
O21B O21A Mo5 54.6(18) . . ?
Mo5 O21B O3 85.1(9) . . ?
O21A O21B Mo5 102(2) . . ?
O21A O21B O3 162(2) . . ?
O19A O19B Mo5 79(3) . . ?
O19B O19A Mo5 79(3) . . ?
Mo4 O18B Mo5 154.2(14) . . ?
O18A O18B Mo4 88(3) . . ?
O18A O18B Mo5 109(4) . . ?
Mo4 O18A Mo5 121.0(10) . . ?
O18B O18A Mo4 71(3) . . ?
O18B O18A Mo5 53(3) . . ?
Mo6 O17 Mo4 139.1(7) . . ?
N7 C11 H11A 109.0 . . ?
N7 C11 H11B 109.0 . . ?
N7 C11 H11C 108.3 . . ?
N7 C11 H11D 108.3 . . ?
H11A C11 H11B 107.8 . . ?
H11C C11 H11D 107.4 . . ?
C12A C11 N7 113.1(17) . . ?
C12A C11 H11A 109.0 . . ?
C12A C11 H11B 109.0 . . ?
C12B C11 N7 116(2) . . ?
C12B C11 H11C 108.3 . . ?
C12B C11 H11D 108.3 . . ?
N8 C12A H12A 109.5 . . ?
N8 C12A H12B 109.5 . . ?
C11 C12A N8 110.6(17) . . ?
C11 C12A H12A 109.5 . . ?
C11 C12A H12B 109.5 . . ?
H12A C12A H12B 108.1 . . ?
N8 C12B H12C 109.4 . . ?
N8 C12B H12D 109.4 . . ?
C11 C12B N8 111(2) . . ?
C11 C12B H12C 109.4 . . ?
C11 C12B H12D 109.4 . . ?
H12C C12B H12D 108.0 . . ?

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 O2 O1 Mo5 -75.4(13) 3_666 . . 3_666 ?
Mo4 O2 O1 Ge1 -176.8(7) 3_666 . . . ?
Mo4 O2 O1 Mo6 83.1(8) 3_666 . . 3_666 ?
Mo4 O18B O18A Mo5 -160(2) . . . . ?
Mo3 O3 O21B Mo5 -170.9(10) 3_666 . . . ?
Mo3 O3 O21B O21A -58(8) 3_666 . . . ?
Mo3 O2 O1 Mo4 -78.0(10) 3_666 . . 3_666 ?
Mo3 O2 O1 Mo5 -153.4(9) 3_666 . . 3_666 ?
Mo3 O2 O1 Ge1 105.1(10) 3_666 . . . ?
Mo3 O2 O1 Mo6 5.1(16) 3_666 . . 3_666 ?
Mo3 O12A O12B Mo2 148.1(10) . . . . ?
Mo3 O21A O21B Mo5 166.1(15) 3_666 . . . ?
Mo3 O21A O21B O3 56(7) 3_666 . . . ?
Mo5 O3 O21B O21A 113(8) . . . . ?
Mo5 O20A O20B Mo6 139.4(13) . . . . ?
Mo5 O21A O21B O3 -110(8) . . . . ?
Mo5 O18B O18A Mo4 160(2) . . . . ?
Ge1 O4 O8B Mo6 -99.5(10) . . . . ?
Ge1 O4 O8B Mo1 100.6(12) . . . . ?
Ge1 O4 O8B O8A 175(3) . . . . ?
Ge1 O4 O11A Mo6 101.2(9) . . . . ?
Ge1 O4 O11A Mo2 -97.9(8) . . . . ?
Ge1 O4 O11A O11B 179.9(18) . . . . ?
Ge1 O3 O21B Mo5 90.4(14) . . . . ?
Ge1 O3 O21B O21A -157(7) . . . . ?
Ge1 O2 O1 Mo4 176.8(7) . . . 3_666 ?
Ge1 O2 O1 Mo5 101.5(14) . . . 3_666 ?
Ge1 O2 O1 Mo6 -100.0(10) . . . 3_666 ?
Mo6 O4 O8B Mo1 -159.9(12) . . . . ?
Mo6 O4 O8B O8A -86(4) . . . . ?
Mo6 O4 O11A Mo2 160.9(9) . . . . ?
Mo6 O4 O11A O11B 79(2) . . . . ?
Mo6 O8B O8A Mo1 -147.9(15) . . . . ?
Mo6 O11B O11A Mo2 -149.4(11) . . . . ?
Mo6 O11B O11A O4 -74.1(16) . . . . ?
Mo6 O20A O20B Mo5 -139.4(13) . . . . ?
Mo2 O4 O8B Mo6 81.6(11) . . . . ?
Mo2 O4 O8B Mo1 -78.3(10) . . . . ?
Mo2 O4 O8B O8A -4(4) . . . . ?
Mo2 O4 O11A Mo6 -160.9(9) . . . . ?
Mo2 O4 O11A O11B -82.2(19) . . . . ?
Mo2 O7B O7A Mo1 147.3(12) . . . . ?
Mo2 O3 O21B Mo5 -82.2(7) 3_666 . . . ?
Mo2 O3 O21B O21A 30(8) 3_666 . . . ?
Mo2 O11B O11A Mo6 149.4(11) . . . . ?
Mo2 O11B O11A O4 75.3(14) . . . . ?
Mo2 O12A O12B Mo3 -148.1(10) . . . . ?
Mo2 O10A O10B Mo5 143.9(11) . . . 3_666 ?
Mo1 O4 O8B Mo6 159.9(12) . . . . ?
Mo1 O4 O8B O8A 74(4) . . . . ?
Mo1 O4 O11A Mo6 -80.7(8) . . . . ?
Mo1 O4 O11A Mo2 80.2(8) . . . . ?
Mo1 O4 O11A O11B -2(2) . . . . ?
Mo1 O7B O7A Mo2 -147.3(12) . . . . ?
Mo1 O8B O8A Mo6 147.9(15) . . . . ?
Mo1 O2 O1 Mo4 75.9(9) . . . 3_666 ?
Mo1 O2 O1 Mo5 1(2) . . . 3_666 ?
Mo1 O2 O1 Ge1 -100.9(11) . . . . ?
Mo1 O2 O1 Mo6 159.0(7) . . . 3_666 ?
Co2 O28 C8 O30 169.8(9) . . . . ?
Co2 O28 C8 C7 -6.8(12) . . . . ?
Co2 O27 C7 O29 176.3(10) . . . . ?
Co2 O27 C7 C8 -5.2(12) . . . . ?
Co2 N7 C11 C12A -31(3) . . . . ?
Co2 N7 C11 C12B 10(4) . . . . ?
Co2 N6 C10 C9 -43.8(13) . . . . ?
Co2 N5 C9 C10 -33.4(13) . . . . ?
Co2 N8 C12A C11 -30(3) . . . . ?
Co2 N8 C12B C11 37(6) . . . . ?
Co1 O24 C2 O26 179.1(11) . . . . ?
Co1 O24 C2 C1 2.4(13) . . . . ?
Co1 O23 C1 O25 -176.9(11) . . . . ?
Co1 O23 C1 C2 3.4(13) . . . . ?
Co1 N2 C4 C3 33.7(16) . . . . ?
Co1 N4 C6 C5 -45.4(11) . . . . ?
Co1 N3 C5 C6 -31.9(12) . . . . ?
Co1 N1 C3 C4 38.3(15) . . . . ?
O27 C7 C8 O28 8.2(14) . . . . ?
O27 C7 C8 O30 -168.7(10) . . . . ?
O23 Co1 O24 C2 -0.5(9) . . . . ?
O23 C1 C2 O24 -3.9(16) . . . . ?
O23 C1 C2 O26 179.0(12) . . . . ?
O29 C7 C8 O28 -173.2(11) . . . . ?
O29 C7 C8 O30 9.9(17) . . . . ?
O25 C1 C2 O24 176.4(12) . . . . ?
O25 C1 C2 O26 -0.7(19) . . . . ?
N2 Co1 O24 C2 178.0(9) . . . . ?
N4 C6 C5 N3 50.1(13) . . . . ?
N3 Co1 O24 C2 -89.6(9) . . . . ?
N1 Co1 O24 C2 91.4(9) . . . . ?
N1 C3 C4 N2 -46.6(18) . . . . ?
N7 C11 C12A N8 41(4) . . . . ?
N7 C11 C12B N8 -32(7) . . . . ?
N5 C9 C10 N6 50.8(15) . . . . ?
O9 Mo2 O7B Mo1 110(2) . . . . ?
O9 Mo2 O7B O7A 21(2) . . . . ?
O9 Mo2 O12B Mo3 121.2(17) . . . . ?
O9 Mo2 O12B O12A 34.3(19) . . . . ?
O9 Mo2 O10B Mo5 -118.6(18) . . . 3_666 ?
O9 Mo2 O10B O10A -35(2) . . . . ?
O22 Mo6 O8B Mo1 -117(2) . . . . ?
O22 Mo6 O8B O4 -156.0(7) . . . . ?
O22 Mo6 O8B O8A -26(3) . . . . ?
O22 Mo6 O11A Mo2 112.2(19) . . . . ?
O22 Mo6 O11A O4 150.9(7) . . . . ?
O22 Mo6 O11A O11B 27.0(18) . . . . ?
O22 Mo6 O20B Mo5 131.5(18) . . . . ?
O22 Mo6 O20B O20A 50(3) . . . . ?
O22 Mo6 O17 Mo4 -151.6(11) . . . . ?
O6 Mo3 O14 Mo4 51.7(10) 3_666 . . . ?
O6 Mo3 O12B Mo2 57(2) 3_666 . . . ?
O6 Mo3 O12B O12A 150.0(14) 3_666 . . . ?
O6 Mo1 O8B Mo6 -147(2) . . . . ?
O6 Mo1 O8B O4 -108.0(8) . . . . ?
O6 Mo1 O8B O8A 120(2) . . . . ?
O15 Mo4 O16B O16A 151(4) . . . . ?
O15 Mo4 O16A O16B -33(5) . . . . ?
O15 Mo4 O18B Mo5 125(3) . . . . ?
O15 Mo4 O18B O18A -103(3) . . . . ?
O15 Mo1 O6 Mo3 -53.3(12) 3_666 . . 3_666 ?
O15 Mo1 O8B Mo6 -66(3) 3_666 . . . ?
O15 Mo1 O8B O4 -26.5(17) 3_666 . . . ?
O15 Mo1 O8B O8A -159.0(16) 3_666 . . . ?
O14 Mo4 O15 Mo1 54.4(12) . . . 3_666 ?
O14 Mo4 O16B O16A -119(4) . . . . ?
O14 Mo4 O16A O16B 64(5) . . . . ?
O14 Mo4 O18B Mo5 30(4) . . . . ?
O14 Mo4 O18B O18A 162(3) . . . . ?
O14 Mo3 O12B Mo2 145.6(19) . . . . ?
O14 Mo3 O12B O12A -121.2(16) . . . . ?
O5 Mo1 O6 Mo3 -151.8(13) . . . 3_666 ?
O5 Mo1 O8B Mo6 114(2) . . . . ?
O5 Mo1 O8B O4 153.3(8) . . . . ?
O5 Mo1 O8B O8A 21(2) . . . . ?
O13 Mo3 O14 Mo4 153.8(10) . . . . ?
O13 Mo3 O12B Mo2 -111.6(18) . . . . ?
O13 Mo3 O12B O12A -18.4(17) . . . . ?
O4 Ge1 O3 Mo3 -69.4(7) . . . 3_666 ?
O4 Ge1 O3 Mo3 110.6(7) 3_666 . . 3_666 ?
O4 Ge1 O3 Mo5 -119.0(8) 3_666 . . . ?
O4 Ge1 O3 Mo5 61.0(8) . . . . ?
O4 Ge1 O3 Mo2 174.6(6) . . . 3_666 ?
O4 Ge1 O3 Mo2 -5.4(6) 3_666 . . 3_666 ?
O4 Ge1 O3 O21B 2.3(16) . . . . ?
O4 Ge1 O3 O21B -177.7(16) 3_666 . . . ?
O4 Ge1 O2 Mo4 65.7(9) 3_666 . . 3_666 ?
O4 Ge1 O2 Mo4 -114.3(9) . . . 3_666 ?
O4 Ge1 O2 Mo3 -60.2(9) 3_666 . . 3_666 ?
O4 Ge1 O2 Mo3 119.8(9) . . . 3_666 ?
O4 Ge1 O2 Mo1 4.5(6) . . . . ?
O4 Ge1 O2 Mo1 -175.5(6) 3_666 . . . ?
O4 Ge1 O2 O1 62.3(8) 3_666 . . . ?
O4 Ge1 O2 O1 -117.7(8) . . . . ?
O4 Ge1 O1 Mo4 57.0(10) . . . 3_666 ?
O4 Ge1 O1 Mo4 -123.0(10) 3_666 . . 3_666 ?
O4 Ge1 O1 Mo5 107.2(10) 3_666 . . 3_666 ?
O4 Ge1 O1 Mo5 -72.8(10) . . . 3_666 ?
O4 Ge1 O1 Mo6 -5.4(6) 3_666 . . 3_666 ?
O4 Ge1 O1 Mo6 174.6(6) . . . 3_666 ?
O4 Ge1 O1 O2 -119.5(7) 3_666 . . . ?
O4 Ge1 O1 O2 60.5(7) . . . . ?
O4 Mo6 O8B Mo1 39(2) . . . . ?
O4 Mo6 O8B O8A 130(3) . . . . ?
O4 Mo6 O11A Mo2 -38.7(16) . . . . ?
O4 Mo6 O11A O11B -123.9(18) . . . . ?
O4 Mo6 O20B Mo5 -72.5(18) . . . . ?
O4 Mo6 O20B O20A -154(3) . . . . ?
O4 Mo6 O17 Mo4 40.9(12) . . . . ?
O4 Mo2 O7B Mo1 -35.4(17) . . . . ?
O4 Mo2 O7B O7A -124(2) . . . . ?
O4 Mo2 O12B Mo3 -88.6(18) . . . . ?
O4 Mo2 O12B O12A -175.5(18) . . . . ?
O4 Mo2 O10B Mo5 77.6(18) . . . 3_666 ?
O4 Mo2 O10B O10A 161(2) . . . . ?
O4 Mo1 O6 Mo3 42.4(13) . . . 3_666 ?
O4 Mo1 O8B Mo6 -39(2) . . . . ?
O4 Mo1 O8B O8A -133(2) . . . . ?
O4 O8B O8A Mo6 77(3) . . . . ?
O4 O8B O8A Mo1 -71(3) . . . . ?
O7B Mo2 O12B Mo3 -74(2) . . . . ?
O7B Mo2 O12B O12A -160.5(17) . . . . ?
O7B Mo2 O10B Mo5 128(2) . . . 3_666 ?
O7B Mo2 O10B O10A -149(2) . . . . ?
O7B Mo1 O6 Mo3 4(2) . . . 3_666 ?
O7B Mo1 O8B Mo6 -5(2) . . . . ?
O7B Mo1 O8B O4 34.2(9) . . . . ?
O7B Mo1 O8B O8A -98(2) . . . . ?
O8B Mo6 O11A Mo2 -6(2) . . . . ?
O8B Mo6 O11A O4 32.9(9) . . . . ?
O8B Mo6 O11A O11B -90.9(16) . . . . ?
O8B Mo6 O20B Mo5 -119(2) . . . . ?
O8B Mo6 O20B O20A 159(3) . . . . ?
O8B Mo6 O17 Mo4 4(2) . . . . ?
O8B Mo1 O6 Mo3 90.8(14) . . . 3_666 ?
O8B O4 O11A Mo6 -34.9(11) . . . . ?
O8B O4 O11A Mo2 126.0(11) . . . . ?
O8B O4 O11A O11B 44(2) . . . . ?
O3 Mo3 O14 Mo4 -41.9(10) 3_666 . . . ?
O3 Mo3 O12B Mo2 37.4(16) 3_666 . . . ?
O3 Mo3 O12B O12A 130.6(17) 3_666 . . . ?
O3 Mo5 O20A Mo6 18.5(14) . . . . ?
O3 Mo5 O20A O20B -23(3) . . . . ?
O3 Mo5 O21B O21A -163(2) . . . . ?
O3 Mo5 O19B O19A 174(3) . . . . ?
O3 Mo5 O19A O19B -15(8) . . . . ?
O3 Mo5 O18B Mo4 -64(3) . . . . ?
O3 Mo5 O18B O18A 168(4) . . . . ?
O3 Ge1 O4 Mo6 -67.8(7) . . . . ?
O3 Ge1 O4 Mo6 112.2(7) 3_666 . . . ?
O3 Ge1 O4 Mo2 -5.6(6) 3_666 . . . ?
O3 Ge1 O4 Mo2 174.4(6) . . . . ?
O3 Ge1 O4 Mo1 -123.6(7) 3_666 . . . ?
O3 Ge1 O4 Mo1 56.4(7) . . . . ?
O3 Ge1 O4 O8B 175.4(15) 3_666 . . . ?
O3 Ge1 O4 O8B -4.6(15) . . . . ?
O3 Ge1 O4 O11A -125.5(10) . . . . ?
O3 Ge1 O4 O11A 54.5(10) 3_666 . . . ?
O3 Ge1 O2 Mo4 132.0(10) . . . 3_666 ?
O3 Ge1 O2 Mo4 -48.0(10) 3_666 . . 3_666 ?
O3 Ge1 O2 Mo3 -173.9(7) 3_666 . . 3_666 ?
O3 Ge1 O2 Mo3 6.1(7) . . . 3_666 ?
O3 Ge1 O2 Mo1 -109.2(8) . . . . ?
O3 Ge1 O2 Mo1 70.8(8) 3_666 . . . ?
O3 Ge1 O2 O1 128.5(8) . . . . ?
O3 Ge1 O2 O1 -51.5(8) 3_666 . . . ?
O3 Ge1 O1 Mo4 124.5(11) 3_666 . . 3_666 ?
O3 Ge1 O1 Mo4 -55.5(11) . . . 3_666 ?
O3 Ge1 O1 Mo5 -5.3(7) 3_666 . . 3_666 ?
O3 Ge1 O1 Mo5 174.7(7) . . . 3_666 ?
O3 Ge1 O1 Mo6 -117.9(9) 3_666 . . 3_666 ?
O3 Ge1 O1 Mo6 62.1(9) . . . 3_666 ?
O3 Ge1 O1 O2 128.0(8) 3_666 . . . ?
O3 Ge1 O1 O2 -52.0(8) . . . . ?
O3 Mo2 O7B Mo1 -83(2) 3_666 . . . ?
O3 Mo2 O7B O7A -171.4(18) 3_666 . . . ?
O3 Mo2 O12B Mo3 -36.2(15) 3_666 . . . ?
O3 Mo2 O12B O12A -123(2) 3_666 . . . ?
O3 Mo2 O10B Mo5 30.9(15) 3_666 . . 3_666 ?
O3 Mo2 O10B O10A 114(2) 3_666 . . . ?
O11B Mo6 O8B Mo1 -25(2) . . . . ?
O11B Mo6 O8B O4 -64.6(9) . . . . ?
O11B Mo6 O8B O8A 65(2) . . . . ?
O11B Mo6 O11A Mo2 85(2) . . . . ?
O11B Mo6 O11A O4 123.9(18) . . . . ?
O11B Mo6 O20B Mo5 -105(2) . . . . ?
O11B Mo6 O20B O20A 174(2) . . . . ?
O11B Mo6 O17 Mo4 115.0(11) . . . . ?
O11B Mo2 O7B Mo1 25(2) . . . . ?
O11B Mo2 O7B O7A -63.9(18) . . . . ?
O11B Mo2 O12B Mo3 -156.9(19) . . . . ?
O11B Mo2 O12B O12A 116.1(18) . . . . ?
O11B Mo2 O10B Mo5 76(3) . . . 3_666 ?
O11B Mo2 O10B O10A 159(2) . . . . ?
O2 Mo4 O15 Mo1 -5.3(10) 3_666 . . 3_666 ?
O2 Mo4 O16B O16A -157(3) 3_666 . . . ?
O2 Mo4 O16A O16B 64(8) 3_666 . . . ?
O2 Mo4 O18B Mo5 59(3) 3_666 . . . ?
O2 Mo4 O18B O18A -169(3) 3_666 . . . ?
O2 Mo3 O14 Mo4 -10.1(8) 3_666 . . . ?
O2 Mo3 O12B Mo2 80.7(18) 3_666 . . . ?
O2 Mo3 O12B O12A 173.9(16) 3_666 . . . ?
O2 Ge1 O4 Mo6 -129.1(8) . . . . ?
O2 Ge1 O4 Mo6 50.9(8) 3_666 . . . ?
O2 Ge1 O4 Mo2 113.0(7) . . . . ?
O2 Ge1 O4 Mo2 -67.0(7) 3_666 . . . ?
O2 Ge1 O4 Mo1 175.0(7) 3_666 . . . ?
O2 Ge1 O4 Mo1 -5.0(7) . . . . ?
O2 Ge1 O4 O8B 114.0(15) 3_666 . . . ?
O2 Ge1 O4 O8B -66.0(15) . . . . ?
O2 Ge1 O4 O11A 173.1(11) . . . . ?
O2 Ge1 O4 O11A -6.9(11) 3_666 . . . ?
O2 Ge1 O3 Mo3 173.8(7) 3_666 . . 3_666 ?
O2 Ge1 O3 Mo3 -6.2(7) . . . 3_666 ?
O2 Ge1 O3 Mo5 124.1(9) . . . . ?
O2 Ge1 O3 Mo5 -55.9(9) 3_666 . . . ?
O2 Ge1 O3 Mo2 -122.3(8) . . . 3_666 ?
O2 Ge1 O3 Mo2 57.7(8) 3_666 . . 3_666 ?
O2 Ge1 O3 O21B 65.5(15) . . . . ?
O2 Ge1 O3 O21B -114.5(15) 3_666 . . . ?
O2 Ge1 O1 Mo4 -3.5(8) . . . 3_666 ?
O2 Ge1 O1 Mo4 176.5(8) 3_666 . . 3_666 ?
O2 Ge1 O1 Mo5 -133.3(12) . . . 3_666 ?
O2 Ge1 O1 Mo5 46.7(12) 3_666 . . 3_666 ?
O2 Ge1 O1 Mo6 114.1(9) . . . 3_666 ?
O2 Ge1 O1 Mo6 -65.9(9) 3_666 . . 3_666 ?
O2 Ge1 O1 O2 180.000(6) 3_666 . . . ?
O2 Mo1 O6 Mo3 5.5(10) . . . 3_666 ?
O2 Mo1 O8B Mo6 -82(2) . . . . ?
O2 Mo1 O8B O4 -43.4(8) . . . . ?
O2 Mo1 O8B O8A -176(2) . . . . ?
O1 Mo4 O15 Mo1 -39.3(12) 3_666 . . 3_666 ?
O1 Mo4 O16B O16A -5(9) 3_666 . . . ?
O1 Mo4 O16A O16B 178(3) 3_666 . . . ?
O1 Mo4 O18B Mo5 27(2) 3_666 . . . ?
O1 Mo4 O18B O18A 159(4) 3_666 . . . ?
O1 Mo5 O20A Mo6 -13.7(10) 3_666 . . . ?
O1 Mo5 O20A O20B -55(3) 3_666 . . . ?
O1 Mo5 O21B O3 -32.0(8) 3_666 . . . ?
O1 Mo5 O21B O21A 165(2) 3_666 . . . ?
O1 Mo5 O19B O19A -55(6) 3_666 . . . ?
O1 Mo5 O19A O19B 154(3) 3_666 . . . ?
O1 Mo5 O18B Mo4 -27(2) 3_666 . . . ?
O1 Mo5 O18B O18A -155(4) 3_666 . . . ?
O1 Ge1 O4 Mo6 -6.1(7) 3_666 . . . ?
O1 Ge1 O4 Mo6 173.9(7) . . . . ?
O1 Ge1 O4 Mo2 -123.9(8) 3_666 . . . ?
O1 Ge1 O4 Mo2 56.1(8) . . . . ?
O1 Ge1 O4 Mo1 118.1(8) 3_666 . . . ?
O1 Ge1 O4 Mo1 -61.9(8) . . . . ?
O1 Ge1 O4 O8B -122.9(15) . . . . ?
O1 Ge1 O4 O8B 57.1(15) 3_666 . . . ?
O1 Ge1 O4 O11A -63.8(10) 3_666 . . . ?
O1 Ge1 O4 O11A 116.2(10) . . . . ?
O1 Ge1 O3 Mo3 -135.8(9) 3_666 . . 3_666 ?
O1 Ge1 O3 Mo3 44.2(9) . . . 3_666 ?
O1 Ge1 O3 Mo5 -5.4(7) 3_666 . . . ?
O1 Ge1 O3 Mo5 174.6(7) . . . . ?
O1 Ge1 O3 Mo2 108.2(8) 3_666 . . 3_666 ?
O1 Ge1 O3 Mo2 -71.8(8) . . . 3_666 ?
O1 Ge1 O3 O21B 115.9(15) . . . . ?
O1 Ge1 O3 O21B -64.1(15) 3_666 . . . ?
O1 Ge1 O2 Mo4 3.5(8) . . . 3_666 ?
O1 Ge1 O2 Mo4 -176.5(8) 3_666 . . 3_666 ?
O1 Ge1 O2 Mo3 -122.4(10) . . . 3_666 ?
O1 Ge1 O2 Mo3 57.6(10) 3_666 . . 3_666 ?
O1 Ge1 O2 Mo1 122.3(10) . . . . ?
O1 Ge1 O2 Mo1 -57.7(10) 3_666 . . . ?
O1 Ge1 O2 O1 180.000(5) 3_666 . . . ?
O1 Mo6 O8B Mo1 88(2) 3_666 . . . ?
O1 Mo6 O8B O4 49.0(8) 3_666 . . . ?
O1 Mo6 O8B O8A 179(3) 3_666 . . . ?
O1 Mo6 O11A Mo2 -86.3(19) 3_666 . . . ?
O1 Mo6 O11A O4 -47.6(7) 3_666 . . . ?
O1 Mo6 O11A O11B -171.5(15) 3_666 . . . ?
O1 Mo6 O20B Mo5 -24.0(15) 3_666 . . . ?
O1 Mo6 O20B O20A -106(3) 3_666 . . . ?
O1 Mo6 O17 Mo4 5.5(10) 3_666 . . . ?
O8A Mo6 O8B Mo1 -91(4) . . . . ?
O8A Mo6 O8B O4 -130(3) . . . . ?
O8A Mo6 O11A Mo2 20(2) . . . . ?
O8A Mo6 O11A O4 59.1(9) . . . . ?
O8A Mo6 O11A O11B -64.8(16) . . . . ?
O8A Mo6 O20B Mo5 -142(2) . . . . ?
O8A Mo6 O20B O20A 136(3) . . . . ?
O8A Mo6 O17 Mo4 3(5) . . . . ?
O8A Mo1 O6 Mo3 116.5(13) . . . 3_666 ?
O8A Mo1 O8B Mo6 93(3) . . . . ?
O8A Mo1 O8B O4 133(2) . . . . ?
O11A Mo6 O8B Mo1 6(2) . . . . ?
O11A Mo6 O8B O4 -33.9(10) . . . . ?
O11A Mo6 O8B O8A 96(2) . . . . ?
O11A Mo6 O20B Mo5 -58(2) . . . . ?
O11A Mo6 O20B O20A -140(3) . . . . ?
O11A Mo6 O17 Mo4 90.2(12) . . . . ?
O11A Mo2 O7B Mo1 -3(2) . . . . ?
O11A Mo2 O7B O7A -91.9(18) . . . . ?
O11A Mo2 O12B Mo3 -136(2) . . . . ?
O11A Mo2 O12B O12A 137(2) . . . . ?
O11A Mo2 O10B Mo5 50(2) . . . 3_666 ?
O11A Mo2 O10B O10A 134(2) . . . . ?
O11A O4 O8B Mo6 33.0(9) . . . . ?
O11A O4 O8B Mo1 -126.9(9) . . . . ?
O11A O4 O8B O8A -53(4) . . . . ?
O7A Mo2 O7B Mo1 89(3) . . . . ?
O7A Mo2 O12B Mo3 -108(2) . . . . ?
O7A Mo2 O12B O12A 164.9(17) . . . . ?
O7A Mo2 O10B Mo5 147.8(18) . . . 3_666 ?
O7A Mo2 O10B O10A -129(2) . . . . ?
O7A Mo1 O8B Mo6 23(2) . . . . ?
O7A Mo1 O8B O4 62.3(9) . . . . ?
O7A Mo1 O8B O8A -70(2) . . . . ?
O12A Mo3 O14 Mo4 -116.5(10) . . . . ?
O12A Mo3 O12B Mo2 -93(2) . . . . ?
O12A Mo2 O7B Mo1 -72(3) . . . . ?
O12A Mo2 O7B O7A -160.3(16) . . . . ?
O12A Mo2 O12B Mo3 87(3) . . . . ?
O12A Mo2 O10B Mo5 -27.8(19) . . . 3_666 ?
O12A Mo2 O10B O10A 56(2) . . . . ?
O12B Mo3 O14 Mo4 -93.6(10) . . . . ?
O12B Mo2 O7B Mo1 -54(3) . . . . ?
O12B Mo2 O7B O7A -143.0(16) . . . . ?
O12B Mo2 O10B Mo5 -4.4(19) . . . 3_666 ?
O12B Mo2 O10B O10A 79(2) . . . . ?
O10A Mo2 O7B Mo1 -151(2) . . . . ?
O10A Mo2 O7B O7A 120.6(18) . . . . ?
O10A Mo2 O12B Mo3 25.2(19) . . . . ?
O10A Mo2 O12B O12A -61.8(18) . . . . ?
O10A Mo2 O10B Mo5 -83(3) . . . 3_666 ?
O10B Mo5 O20A Mo6 -39(2) 3_666 . . . ?
O10B Mo5 O20A O20B -80(3) 3_666 . . . ?
O10B Mo5 O21B O3 46.3(9) 3_666 . . . ?
O10B Mo5 O21B O21A -116(2) 3_666 . . . ?
O10B Mo5 O19B O19A -141(4) 3_666 . . . ?
O10B Mo5 O19A O19B 45(4) 3_666 . . . ?
O10B Mo5 O18B Mo4 -120(3) 3_666 . . . ?
O10B Mo5 O18B O18A 112(4) 3_666 . . . ?
O10B Mo2 O7B Mo1 -139(2) . . . . ?
O10B Mo2 O7B O7A 133(2) . . . . ?
O10B Mo2 O12B Mo3 1.7(19) . . . . ?
O10B Mo2 O12B O12A -85.3(19) . . . . ?
O20A Mo5 O21B O3 -103.9(10) . . . . ?
O20A Mo5 O21B O21A 93(2) . . . . ?
O20A Mo5 O19B O19A 18(4) . . . . ?
O20A Mo5 O19A O19B -162(4) . . . . ?
O20A Mo5 O18B Mo4 46(3) . . . . ?
O20A Mo5 O18B O18A -82(4) . . . . ?
O20A Mo6 O8B Mo1 156(3) . . . . ?
O20A Mo6 O8B O4 116.3(10) . . . . ?
O20A Mo6 O8B O8A -114(3) . . . . ?
O20A Mo6 O11A Mo2 -83(3) . . . . ?
O20A Mo6 O11A O4 -44.3(18) . . . . ?
O20A Mo6 O11A O11B -168.2(15) . . . . ?
O20A Mo6 O20B Mo5 82(3) . . . . ?
O20A Mo6 O17 Mo4 -62.3(12) . . . . ?
O20B Mo5 O20A Mo6 41(2) . . . . ?
O20B Mo5 O21B O3 -93.4(10) . . . . ?
O20B Mo5 O21B O21A 104(2) . . . . ?
O20B Mo5 O19B O19A 33(4) . . . . ?
O20B Mo5 O19A O19B -151(4) . . . . ?
O20B Mo5 O18B Mo4 24(3) . . . . ?
O20B Mo5 O18B O18A -104(4) . . . . ?
O20B Mo6 O8B Mo1 149(3) . . . . ?
O20B Mo6 O8B O4 109.3(12) . . . . ?
O20B Mo6 O8B O8A -121(3) . . . . ?
O20B Mo6 O11A Mo2 -57(2) . . . . ?
O20B Mo6 O11A O4 -18.6(15) . . . . ?
O20B Mo6 O11A O11B -142.5(15) . . . . ?
O20B Mo6 O17 Mo4 -46.4(13) . . . . ?
O16B Mo4 O15 Mo1 146.0(14) . . . 3_666 ?
O16B Mo4 O18B Mo5 -138(3) . . . . ?
O16B Mo4 O18B O18A -6(4) . . . . ?
O16A Mo4 O15 Mo1 159.6(14) . . . 3_666 ?
O16A Mo4 O18B Mo5 -117(3) . . . . ?
O16A Mo4 O18B O18A 15(4) . . . . ?
O21A Mo3 O14 Mo4 0(4) 3_666 . . . ?
O21A Mo3 O12B Mo2 -23.1(19) 3_666 . . . ?
O21A Mo3 O12B O12A 70.2(16) 3_666 . . . ?
O21A Mo5 O20A Mo6 93.3(12) . . . . ?
O21A Mo5 O20A O20B 52(3) . . . . ?
O21A Mo5 O21B O3 163(2) . . . . ?
O21A Mo5 O19B O19A 122(4) . . . . ?
O21A Mo5 O19A O19B -59(4) . . . . ?
O21A Mo5 O18B Mo4 -67(4) . . . . ?
O21A Mo5 O18B O18A 165(3) . . . . ?
O21B Mo5 O20A Mo6 68.8(13) . . . . ?
O21B Mo5 O20A O20B 28(3) . . . . ?
O21B Mo5 O19B O19A 128(4) . . . . ?
O21B Mo5 O19A O19B -61(4) . . . . ?
O21B Mo5 O18B Mo4 -58(3) . . . . ?
O21B Mo5 O18B O18A 174(3) . . . . ?
O19B Mo5 O20A Mo6 -175.3(13) . . . . ?
O19B Mo5 O20A O20B 144(3) . . . . ?
O19B Mo5 O21B O3 147.1(10) . . . . ?
O19B Mo5 O21B O21A -16(2) . . . . ?
O19B Mo5 O18B Mo4 147(3) . . . . ?
O19B Mo5 O18B O18A 18(4) . . . . ?
O19A Mo5 O20A Mo6 -168.7(15) . . . . ?
O19A Mo5 O20A O20B 150(3) . . . . ?
O19A Mo5 O21B O3 167.7(10) . . . . ?
O19A Mo5 O21B O21A 5(2) . . . . ?
O19A Mo5 O18B Mo4 126(3) . . . . ?
O19A Mo5 O18B O18A -3(4) . . . . ?
O18B Mo4 O15 Mo1 -92.1(13) . . . 3_666 ?
O18B Mo4 O16B O16A 55(5) . . . . ?
O18B Mo4 O16A O16B -134(4) . . . . ?
O18B Mo5 O20A Mo6 -64.7(12) . . . . ?
O18B Mo5 O20A O20B -106(3) . . . . ?
O18B Mo5 O21B O3 -8.4(16) . . . . ?
O18B Mo5 O21B O21A -171.0(18) . . . . ?
O18B Mo5 O19B O19A -71(4) . . . . ?
O18B Mo5 O19A O19B 116(4) . . . . ?
O18A Mo4 O15 Mo1 -113.2(13) . . . 3_666 ?
O18A Mo4 O16B O16A 53(5) . . . . ?
O18A Mo4 O16A O16B -128(5) . . . . ?
O18A Mo4 O18B Mo5 -132(6) . . . . ?
O18A Mo5 O20A Mo6 -82.3(12) . . . . ?
O18A Mo5 O20A O20B -123(3) . . . . ?
O18A Mo5 O21B O3 -5(2) . . . . ?
O18A Mo5 O21B O21A -167.2(18) . . . . ?
O18A Mo5 O19B O19A -65(4) . . . . ?
O18A Mo5 O19A O19B 115(4) . . . . ?
O18A Mo5 O18B Mo4 128(6) . . . . ?
O17 Mo4 O15 Mo1 -5(2) . . . 3_666 ?
O17 Mo4 O16B O16A -41(5) . . . . ?
O17 Mo4 O16A O16B 141(5) . . . . ?
O17 Mo4 O18B Mo5 -32(3) . . . . ?
O17 Mo4 O18B O18A 100(3) . . . . ?
O17 Mo6 O8B Mo1 90(3) . . . . ?
O17 Mo6 O8B O4 50.4(17) . . . . ?
O17 Mo6 O8B O8A -179.6(19) . . . . ?
O17 Mo6 O11A Mo2 -148(2) . . . . ?
O17 Mo6 O11A O4 -108.8(7) . . . . ?
O17 Mo6 O11A O11B 127.3(15) . . . . ?
O17 Mo6 O20B Mo5 29.0(19) . . . . ?
O17 Mo6 O20B O20A -53(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 244 electrons were 
found in a volume of 724Å³ in 1 void per unit cell. 
This is consistent with the presence of 
12[H2O] per Formula Unit 
which account for 240 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 362.5 121.6 '12 H2O'
2 0.500 0.500 1.000 362.5 121.6 '12 H2O'

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.962
_oxdiff_exptl_absorpt_empirical_full_min 0.544
####################################################################### 
# 
# 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_exp_7137
_database_code_depnum_ccdc_archive 'CCDC 2514648'
loop_
_audit_author_name
_audit_author_address
'Dino Kuzman'
;University of Zagreb
Croatia
;
_audit_update_record             
;
2025-12-10 deposited with the CCDC.	2026-01-20 downloaded from the CCDC.
;
_audit_creation_date             2025-06-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C2 H12 Co N4 O4), C6 H8 Al O10, 2(H2 O), H C3 O4'
_chemical_formula_sum            'C13 H37 Al Co2 N8 O24'
_chemical_formula_weight         834.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C14 Al Co2 N8 O28'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.5399(9)
_cell_length_b                   6.9391(6)
_cell_length_c                   19.323(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.004(9)
_cell_angle_gamma                90
_cell_volume                     1532.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2725
_cell_measurement_temperature    187.3(3)
_cell_measurement_theta_max      78.3420
_cell_measurement_theta_min      4.6310
_shelx_estimated_absorpt_T_max   0.592
_shelx_estimated_absorpt_T_min   0.322
_exptl_absorpt_coefficient_mu    9.775
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.377
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             858
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0127
-1 0 0 0.0449
-2 2 -1 0.0584
2 1 0 0.0277
0 -2 1 0.0737
-2 -1 0 0.0617
1 0 -2 0.0217
-1 0 2 0.0349

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
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
1.0011 -0.0000 -0.0006 0.0274 -0.0139 0.1314
-1.0011 0.0000 0.0006 -0.0274 0.0139 -0.1314
-2.0005 2.0008 -1.0021 0.3636 -0.0983 -0.3750
2.0030 1.0003 -0.0026 0.2704 -0.0521 0.2153
-0.0018 -2.0007 1.0033 -0.4185 0.1262 0.1122
-2.0030 -1.0003 0.0026 -0.2704 0.0521 -0.2153
1.0018 0.0001 -2.0017 0.0025 -0.1695 0.0973
-1.0018 -0.0001 2.0017 -0.0025 0.1695 -0.0973

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0971
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19815
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.157
_diffrn_reflns_theta_min         3.868
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      187.3(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00  -4.00   0.50    2.00    --  -47.74 110.00 -51.00  140
  2  ω     23.00  79.00   0.50    2.00    --   47.74-110.00-147.00  112
  3  ω   -122.00 -89.00   0.50    8.00    --  -91.75-110.00-147.00   66
  4  ω    -56.00 -31.00   0.50    8.00    --  -91.75 110.00 -51.00   50
  5  ω     83.00 108.00   0.50    8.00    --  113.25-110.00-147.00   50
  6  ω    104.00 169.00   0.50    8.00    --  113.25 110.00 -51.00  130
  7  ω    -17.00  21.00   0.50    2.00    --  -47.74  57.00 120.00   76
  8  ω   -116.00 -88.00   0.50    2.00    --  -47.74 -77.00   0.00   56
  9  ω    -62.00 -23.00   0.50    2.00    --  -47.74  57.00 120.00   78
 10  ω     89.00 119.00   0.50    2.00    --   47.74  77.00-180.00   60
 11  ω    -27.00  -1.00   0.50    2.00    --   47.74 -19.00 -60.00   52
 12  ω    -22.00  21.00   0.50    2.00    --   47.74 -19.00 -30.00   86
 13  ω     94.00 120.00   0.50    2.00    --   47.74  77.00 -60.00   52
 14  ω     88.00 120.00   0.50    2.00    --   47.74  77.00 -90.00   64
 15  ω     92.00 120.00   0.50    2.00    --   47.74  77.00-120.00   56
 16  ω     45.00  87.00   0.50    2.00    --   47.74-125.00-180.00   84
 17  ω     34.00  93.00   0.50    2.00    --   47.74-125.00 120.00  118
 18  ω   -146.00 -85.00   0.50    8.00    --  -91.75 -30.00  90.00  122
 19  ω    103.00 138.00   0.50    8.00    --  113.25  61.00 -30.00   70
 20  ω     42.00  98.00   0.50    8.00    --  113.25 -95.00-120.00  112
 21  ω     64.00 111.00   0.50    8.00    --  113.25-125.00  90.00   94
 22  ω     82.00 111.00   0.50    8.00    --  113.25-125.00 150.00   58
 23  ω     45.00  70.00   0.50    8.00    --  113.25-125.00 150.00   50
 24  ω    123.00 174.00   0.50    8.00    --  113.25  45.00 -60.00  102
 25  ω     44.00  86.00   0.50    8.00    --  113.25 -77.00  60.00   84
 26  ω    100.00 178.00   0.50    8.00    --  113.25  15.00-120.00  156
 27  ω     86.00 111.00   0.50    8.00    --  113.25-125.00 120.00   50
 28  ω     52.00  78.00   0.50    8.00    --  113.25-125.00 120.00   52
 29  ω    134.00 178.00   0.50    8.00    --  113.25  30.00  90.00   88
 30  ω     43.00  69.00   0.50    8.00    --  113.25 -61.00-180.00   52
 31  ω     45.00  85.00   0.50    8.00    --  113.25-125.00   0.00   80
 32  ω     55.00  91.00   0.50    8.00    --  113.25 -95.00  30.00   72
 33  ω     48.00  74.00   0.50    8.00    --  113.25 -95.00 120.00   52
 34  ω     78.00 106.00   0.50    8.00    --  113.25 -95.00 120.00   56
 35  ω     50.00  97.00   0.50    8.00    --  113.25-125.00-150.00   94
 36  ω     64.00 111.00   0.50    8.00    --  113.25-125.00  30.00   94
 37  ω     43.00  70.00   0.50    8.00    --  113.25 -61.00 120.00   54
 38  ω     43.00  68.00   0.50    8.00    --  113.25 -61.00 -30.00   50
 39  ω    139.00 173.00   0.50    8.00    --  113.25  45.00   0.00   68
 40  ω     80.00 105.00   0.50    8.00    --  113.25 -77.00 150.00   50
 41  ω     46.00  72.00   0.50    8.00    --  113.25 -77.00 150.00   52
 42  ω    101.00 127.00   0.50    8.00    --  113.25  45.00   0.00   52
 43  ω    103.00 143.00   0.50    8.00    --  113.25  45.00  60.00   80
 44  ω    146.00 173.00   0.50    8.00    --  113.25  45.00  60.00   54
 45  ω     44.00  76.00   0.50    8.00    --  113.25-106.00 -57.55   64
 46  ω     83.00 108.00   0.50    8.00    --  113.25-106.00 -57.55   50
 47  ω    130.00 168.00   0.50    8.00    --  113.25  15.00 150.00   76
 48  ω     42.00  87.00   0.50    8.00    --  113.25 -77.00-120.00   90
 49  ω     43.00  71.00   0.50    8.00    --  113.25 -61.00 -90.00   56
 50  ω    109.00 174.00   0.50    8.00    --  113.25  45.00 -90.00  130
 51  ω     76.00 109.00   0.50    8.00    --  113.25-125.00 -90.00   66
 52  ω     68.00  93.00   0.50    8.00    --  113.25 -77.00 -30.00   50
 53  ω    130.00 163.00   0.50    8.00    --  113.25  77.00 150.00   66
 54  ω     46.00  71.00   0.50    8.00    --  113.25 -61.00  90.00   50
 55  ω     82.00 110.00   0.50    8.00    --  113.25-125.00 -30.00   56
 56  ω    116.00 172.00   0.50    8.00    --  113.25  45.00  30.00  112
 57  ω     61.00  86.00   0.50    8.00    --  113.25 -77.00 120.00   50
 58  ω     56.00 100.00   0.50    8.00    --  113.25 -95.00 -30.00   88
 59  ω    114.00 139.00   0.50    8.00    --  113.25  30.00 -90.00   50
 60  ω     43.00  70.00   0.50    8.00    --  113.25 -61.00   0.00   54
;
_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      0.0274240000
_diffrn_orient_matrix_UB_12      0.2153930000
_diffrn_orient_matrix_UB_13      0.0124679000
_diffrn_orient_matrix_UB_21      -0.0138832000
_diffrn_orient_matrix_UB_22      -0.0240843000
_diffrn_orient_matrix_UB_23      0.0777070000
_diffrn_orient_matrix_UB_31      0.1312749000
_diffrn_orient_matrix_UB_32      -0.0475988000
_diffrn_orient_matrix_UB_33      0.0171053000
_diffrn_oxdiff_ac3_digest_hkl    4192160b4b89507c41f5c4b4a6101b2031af6a
_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                2775
_reflns_number_total             3263
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.105a 64-bit (release 11-01-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0.0124(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   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3263
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0814
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1328P)²+7.1644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2241
_refine_ls_wR_factor_ref         0.2396
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H12A-O8
 1.994 with sigma of 0.0001
 H12B-O10B_$1
 2.137 with sigma of 0.00001
 Al1-H9A \\sim Al1-H9B
 with sigma of 0.02
2. Others
 Fixed Sof: O11A(0.5) O11B(0.5) O10B(0.5) O10A(0.5) C7(0.5)
3.a Free rotating group:
 O9(H9A,H9B), O12(H12A,H12B)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4D,H4E)
3.c Idealised Me refined as rotating group:
 N3(H3A,H3B,H3C), N2(H2A,H2B,H2C), N4(H4A,H4B,H4C), N1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.25316(8) 0.20175(13) 0.76338(5) 0.0272(4) Uani 1 1 d . . . . .
Al1 Al 0.500000 0.500000 0.500000 0.0258(5) Uani 1 2 d DS . P . .
O1 O 0.1312(4) 0.3839(6) 0.7331(2) 0.0345(9) Uani 1 1 d . . . . .
O5 O 0.5061(4) 0.7186(6) 0.5568(2) 0.0306(9) Uani 1 1 d . . . . .
O9 O 0.4045(4) 0.3698(6) 0.5580(2) 0.0355(10) Uani 1 1 d G . . . .
H9A H 0.330127 0.369566 0.542141 0.053 Uiso 1 1 d DG U . . .
H9B H 0.422038 0.248783 0.565070 0.053 Uiso 1 1 d DG U . . .
O7 O 0.4662(4) 1.0114(6) 0.5894(2) 0.0366(10) Uani 1 1 d . . . . .
O2 O 0.3572(4) 0.3916(6) 0.7353(2) 0.0370(10) Uani 1 1 d . . . . .
O6 O 0.3690(4) 0.5918(6) 0.4425(2) 0.0319(9) Uani 1 1 d . . . . .
O3 O 0.1116(4) 0.6892(6) 0.6949(3) 0.0395(11) Uani 1 1 d . . . . .
O4 O 0.3540(4) 0.6935(6) 0.6952(3) 0.0396(11) Uani 1 1 d . . . . .
N3 N 0.3851(4) 0.0342(7) 0.7932(3) 0.0321(10) Uani 1 1 d . . . . .
H3A H 0.384380 -0.066588 0.763044 0.039 Uiso 1 1 calc R U . . .
H3B H 0.379977 -0.011103 0.836910 0.039 Uiso 1 1 calc R U . . .
H3C H 0.452871 0.101559 0.793789 0.039 Uiso 1 1 calc R U . . .
N2 N 0.1390(5) 0.0242(7) 0.7908(3) 0.0324(11) Uani 1 1 d . . . . .
H2A H 0.110710 -0.051048 0.753733 0.039 Uiso 1 1 calc R U . . .
H2B H 0.079213 0.091455 0.805413 0.039 Uiso 1 1 calc R U . . .
H2C H 0.173411 -0.051622 0.826320 0.039 Uiso 1 1 calc R U . . .
O8 O 0.2150(2) 0.7727(6) 0.4047(2) 0.0484(13) Uani 1 1 d D . . . .
N4 N 0.2372(5) 0.0902(8) 0.6695(3) 0.0388(12) Uani 1 1 d . . . . .
H4A H 0.181120 0.155370 0.640891 0.047 Uiso 1 1 calc R U . . .
H4B H 0.216353 -0.035927 0.671404 0.047 Uiso 1 1 calc R U . . .
H4C H 0.306631 0.099435 0.652438 0.047 Uiso 1 1 calc R U . . .
N1 N 0.2705(5) 0.3194(8) 0.8570(3) 0.0376(12) Uani 1 1 d . . . . .
H1A H 0.239537 0.440203 0.853909 0.045 Uiso 1 1 calc R U . . .
H1B H 0.347713 0.325913 0.874610 0.045 Uiso 1 1 calc R U . . .
H1C H 0.232159 0.246352 0.885685 0.045 Uiso 1 1 calc R U . . .
C3 C 0.4378(5) 0.8618(8) 0.5571(3) 0.0280(11) Uani 1 1 d . . . . .
C1 C 0.1700(6) 0.5434(8) 0.7128(3) 0.0333(13) Uani 1 1 d . . . . .
C2 C 0.3053(5) 0.5470(8) 0.7137(3) 0.0322(12) Uani 1 1 d . . . . .
C5 C 0.2990(5) 0.7304(8) 0.4501(3) 0.0315(12) Uani 1 1 d . . . . .
C4 C 0.3137(6) 0.8413(9) 0.5184(3) 0.0365(14) Uani 1 1 d . . . . .
H4D H 0.265359 0.777543 0.550235 0.044 Uiso 1 1 calc R U . . .
H4E H 0.281399 0.972271 0.508831 0.044 Uiso 1 1 calc R U . . .
O12 O 0.00042(10) 0.95805(6) 0.42465(16) 0.086(2) Uani 1 1 d G . . . .
H12A H 0.065219 0.899096 0.419534 0.129 Uiso 1 1 d DG U . . .
H12B H 0.020949 1.077568 0.432468 0.129 Uiso 1 1 d DG U . . .
C6 C 0.1013(6) 0.4218(12) 0.5088(4) 0.0485(17) Uani 1 1 d . . . . .
O11A O 0.1857(8) 0.3189(15) 0.4853(6) 0.046(2) Uani 0.5 1 d . . P . .
O11B O 0.1903(10) 0.4075(19) 0.5546(6) 0.059(3) Uani 0.5 1 d . . P . .
O10B O 0.07569(12) 0.37012(6) 0.44908(17) 0.068(3) Uani 0.5 1 d . . P . .
O10A O 0.1161(12) 0.471(2) 0.5684(6) 0.063(3) Uani 0.5 1 d . . P . .
C7 C -0.0054(14) 0.455(3) 0.4568(8) 0.055(4) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.922(4) . ?
Co1 O2 1.911(5) . ?
Co1 N3 1.939(5) . ?
Co1 N2 1.931(5) . ?
Co1 N4 1.958(5) . ?
Co1 N1 1.969(5) . ?
Al1 O5 1.868(4) . ?
Al1 O5 1.868(4) 3_666 ?
Al1 O9 1.906(4) . ?
Al1 O9 1.906(4) 3_666 ?
Al1 O6 1.860(4) . ?
Al1 O6 1.860(4) 3_666 ?
O1 C1 1.276(7) . ?
O5 C3 1.269(7) . ?
O9 H9A 0.8700 . ?
O9 H9B 0.8700 . ?
O7 C3 1.232(7) . ?
O2 C2 1.276(7) . ?
O6 C5 1.277(7) . ?
O3 C1 1.238(7) . ?
O4 C2 1.238(7) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
O8 C5 1.248(7) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
C3 C4 1.526(8) . ?
C1 C2 1.558(9) . ?
C5 C4 1.517(8) . ?
C4 H4D 0.9900 . ?
C4 H4E 0.9900 . ?
O12 H12A 0.8700 . ?
O12 H12B 0.8700 . ?
C6 O11A 1.337(12) . ?
C6 O11B 1.262(13) . ?
C6 O10B 1.206(9) . ?
C6 O10A 1.191(14) . ?
C6 C7 1.495(16) . ?
C6 C7 1.612(17) 3_566 ?
O11A O11B 1.467(16) . ?
O11A O10B 1.407(10) . ?
O11B O10A 1.033(16) . ?
O10B C7 1.133(15) . ?
O10A C7 1.398(19) 3_566 ?
C7 C7 1.77(3) 3_566 ?

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
O1 Co1 N3 175.5(2) . . ?
O1 Co1 N2 90.3(2) . . ?
O1 Co1 N4 90.4(2) . . ?
O1 Co1 N1 89.0(2) . . ?
O2 Co1 O1 85.59(19) . . ?
O2 Co1 N3 90.0(2) . . ?
O2 Co1 N2 175.8(2) . . ?
O2 Co1 N4 89.5(2) . . ?
O2 Co1 N1 89.3(2) . . ?
N3 Co1 N4 90.4(2) . . ?
N3 Co1 N1 90.0(2) . . ?
N2 Co1 N3 94.2(2) . . ?
N2 Co1 N4 91.3(2) . . ?
N2 Co1 N1 89.9(2) . . ?
N4 Co1 N1 178.7(2) . . ?
O5 Al1 O5 180.0 3_666 . ?
O5 Al1 O9 90.99(19) . . ?
O5 Al1 O9 89.01(19) 3_666 . ?
O5 Al1 O9 89.01(19) . 3_666 ?
O5 Al1 O9 90.99(19) 3_666 3_666 ?
O9 Al1 O9 180.0 3_666 . ?
O6 Al1 O5 91.95(17) 3_666 3_666 ?
O6 Al1 O5 88.05(17) 3_666 . ?
O6 Al1 O5 91.95(17) . . ?
O6 Al1 O5 88.05(17) . 3_666 ?
O6 Al1 O9 91.44(19) . . ?
O6 Al1 O9 88.56(19) . 3_666 ?
O6 Al1 O9 91.4(2) 3_666 3_666 ?
O6 Al1 O9 88.56(19) 3_666 . ?
O6 Al1 O6 180.0 3_666 . ?
C1 O1 Co1 113.0(4) . . ?
C3 O5 Al1 131.7(4) . . ?
Al1 O9 H9A 114.6 . . ?
Al1 O9 H9B 114.1 . . ?
H9A O9 H9B 104.5 . . ?
C2 O2 Co1 113.0(4) . . ?
C5 O6 Al1 131.5(4) . . ?
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 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 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 . . ?
O5 C3 C4 117.8(5) . . ?
O7 C3 O5 122.7(5) . . ?
O7 C3 C4 119.5(5) . . ?
O1 C1 C2 113.9(5) . . ?
O3 C1 O1 126.4(6) . . ?
O3 C1 C2 119.7(5) . . ?
O2 C2 C1 114.5(5) . . ?
O4 C2 O2 125.2(6) . . ?
O4 C2 C1 120.3(5) . . ?
O6 C5 C4 119.1(5) . . ?
O8 C5 O6 122.5(5) . . ?
O8 C5 C4 118.3(5) . . ?
C3 C4 H4D 108.0 . . ?
C3 C4 H4E 108.0 . . ?
C5 C4 C3 117.2(5) . . ?
C5 C4 H4D 108.0 . . ?
C5 C4 H4E 108.0 . . ?
H4D C4 H4E 107.2 . . ?
H12A O12 H12B 104.5 . . ?
O11A C6 C7 175.5(9) . 3_566 ?
O11A C6 C7 115.1(9) . . ?
O11B C6 O11A 68.6(8) . . ?
O11B C6 C7 175.3(12) . . ?
O11B C6 C7 107.0(10) . 3_566 ?
O10B C6 O11A 67.0(6) . . ?
O10B C6 O11B 135.6(9) . . ?
O10B C6 C7 117.5(7) . 3_566 ?
O10B C6 C7 48.2(6) . . ?
O10A C6 O11A 118.0(10) . . ?
O10A C6 O11B 49.7(8) . . ?
O10A C6 O10B 174.1(10) . . ?
O10A C6 C7 57.5(9) . 3_566 ?
O10A C6 C7 126.8(11) . . ?
C7 C6 C7 69.3(10) . 3_566 ?
C6 O11A O11B 53.3(6) . . ?
C6 O11A O10B 52.0(5) . . ?
O10B O11A O11B 105.3(8) . . ?
C6 O11B O11A 58.1(8) . . ?
O10A O11B C6 61.6(9) . . ?
O10A O11B O11A 119.4(13) . . ?
C6 O10B O11A 61.0(6) . . ?
C7 O10B C6 79.4(8) . . ?
C7 O10B O11A 140.3(9) . . ?
C6 O10A C7 76.5(10) . 3_566 ?
O11B O10A C6 68.7(11) . . ?
O11B O10A C7 144.7(15) . 3_566 ?
C6 C7 C6 110.7(10) . 3_566 ?
C6 C7 C7 52.2(8) 3_566 3_566 ?
C6 C7 C7 58.5(8) . 3_566 ?
O10B C7 C6 52.5(7) . . ?
O10B C7 C6 163.0(13) . 3_566 ?
O10B C7 O10A 151.0(14) . 3_566 ?
O10B C7 C7 110.9(14) . 3_566 ?
O10A C7 C6 45.9(7) 3_566 3_566 ?
O10A C7 C6 156.6(13) 3_566 . ?
O10A C7 C7 98.1(13) 3_566 3_566 ?

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 O1 C1 O3 -175.2(5) . . . . ?
Co1 O1 C1 C2 3.2(6) . . . . ?
Co1 O2 C2 O4 177.1(5) . . . . ?
Co1 O2 C2 C1 -2.0(6) . . . . ?
Al1 O5 C3 O7 -165.5(4) . . . . ?
Al1 O5 C3 C4 17.5(8) . . . . ?
Al1 O6 C5 O8 179.2(4) . . . . ?
Al1 O6 C5 C4 -4.4(9) . . . . ?
O1 C1 C2 O2 -0.8(7) . . . . ?
O1 C1 C2 O4 -180.0(6) . . . . ?
O5 Al1 O6 C5 167.1(6) 3_666 . . . ?
O5 Al1 O6 C5 -12.9(6) . . . . ?
O5 C3 C4 C5 -38.1(8) . . . . ?
O9 Al1 O5 C3 -85.9(5) . . . . ?
O9 Al1 O5 C3 94.1(5) 3_666 . . . ?
O9 Al1 O6 C5 78.1(6) . . . . ?
O9 Al1 O6 C5 -101.9(6) 3_666 . . . ?
O7 C3 C4 C5 144.9(6) . . . . ?
O6 Al1 O5 C3 5.6(5) . . . . ?
O6 Al1 O5 C3 -174.4(5) 3_666 . . . ?
O6 C5 C4 C3 31.8(9) . . . . ?
O3 C1 C2 O2 177.6(6) . . . . ?
O3 C1 C2 O4 -1.5(9) . . . . ?
O8 C5 C4 C3 -151.6(6) . . . . ?
C6 O11A O11B O10A 6.4(13) . . . . ?
C6 O11A O10B C7 2.2(19) . . . . ?
C6 O11B O10A C7 -11(3) . . . 3_566 ?
C6 O10B C7 C6 -7(6) . . . 3_566 ?
C6 O10B C7 O10A 179(4) . . . 3_566 ?
C6 O10B C7 C7 -1.9(17) . . . 3_566 ?
O11A C6 O11B O10A -173.6(13) . . . . ?
O11A C6 O10B C7 -178.6(12) . . . . ?
O11A C6 O10A O11B 6.7(14) . . . . ?
O11A C6 O10A C7 -179.5(12) . . . 3_566 ?
O11A C6 C7 C6 179.4(11) . . . 3_566 ?
O11A C6 C7 O10B 1.4(12) . . . . ?
O11A C6 C7 O10A -177(4) . . . 3_566 ?
O11A C6 C7 C7 179.4(11) . . . 3_566 ?
O11A O11B O10A C6 -6.2(13) . . . . ?
O11A O11B O10A C7 -17(4) . . . 3_566 ?
O11A O10B C7 C6 -8(7) . . . 3_566 ?
O11A O10B C7 C6 -1.9(17) . . . . ?
O11A O10B C7 O10A 177(3) . . . 3_566 ?
O11A O10B C7 C7 -4(3) . . . 3_566 ?
O11B C6 O11A O10B -178.1(9) . . . . ?
O11B C6 O10B O11A 2.6(12) . . . . ?
O11B C6 O10B C7 -176.0(17) . . . . ?
O11B C6 O10A C7 173.7(15) . . . 3_566 ?
O11B O11A O10B C6 -1.6(7) . . . . ?
O11B O11A O10B C7 1(2) . . . . ?
O10B C6 O11A O11B 178.1(9) . . . . ?
O10B C6 O11B O11A -2.5(12) . . . . ?
O10B C6 O11B O10A -176.2(14) . . . . ?
O10B C6 C7 C6 178.0(18) . . . 3_566 ?
O10B C6 C7 O10A -179(5) . . . 3_566 ?
O10B C6 C7 C7 178.0(18) . . . 3_566 ?
O10B O11A O11B C6 1.6(7) . . . . ?
O10B O11A O11B O10A 8.0(17) . . . . ?
O10A C6 O11A O11B -5.5(11) . . . . ?
O10A C6 O11A O10B 176.4(12) . . . . ?
O10A C6 O11B O11A 173.6(13) . . . . ?
O10A C6 C7 C6 2.0(19) . . . 3_566 ?
O10A C6 C7 O10B -175.9(13) . . . . ?
O10A C6 C7 O10A 6(5) . . . 3_566 ?
O10A C6 C7 C7 2.0(19) . . . 3_566 ?
C7 C6 O11A O11B 176.9(13) . . . . ?
C7 C6 O11A O10B -1.1(10) . . . . ?
C7 C6 O11B O11A 179.2(11) 3_566 . . . ?
C7 C6 O11B O10A 5.5(14) 3_566 . . . ?
C7 C6 O10B O11A 178.6(12) . . . . ?
C7 C6 O10B O11A -179.3(12) 3_566 . . . ?
C7 C6 O10B C7 2.1(19) 3_566 . . . ?
C7 C6 O10A O11B -173.7(15) 3_566 . . . ?
C7 C6 O10A O11B -176.0(15) . . . . ?
C7 C6 O10A C7 -2(2) . . . 3_566 ?
C7 C6 C7 C6 0.001(1) 3_566 . . 3_566 ?
C7 C6 C7 O10B -178.0(18) 3_566 . . . ?
C7 C6 C7 O10A 4(3) 3_566 . . 3_566 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.756
_oxdiff_exptl_absorpt_empirical_full_min 0.487
####################################################################### 
# 
# 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_exp_6119
_database_code_depnum_ccdc_archive 'CCDC 2514649'
loop_
_audit_author_name
_audit_author_address
'Dino Kuzman'
;University of Zagreb
Croatia
;
_audit_update_record             
;
2025-12-10 deposited with the CCDC.	2026-01-20 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2025-06-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo6 O24 Te, 6(C2 H12 Co N4 O4), 16(H2 O)'
_chemical_formula_sum            'C12 H104 Co6 Mo6 N24 O64 Te'
_chemical_formula_weight         2665.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Te Mo6 Co6 C12 N24 O60'
_chemical_oxdiff_usercomment     ' '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2606(6)
_cell_length_b                   11.9994(6)
_cell_length_c                   16.4793(4)
_cell_angle_alpha                72.528(3)
_cell_angle_beta                 70.557(4)
_cell_angle_gamma                72.466(5)
_cell_volume                     1952.02(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      78.4370
_cell_measurement_theta_min      2.9100
_shelx_estimated_absorpt_T_max   0.674
_shelx_estimated_absorpt_T_min   0.280
_exptl_absorpt_coefficient_mu    21.374
_exptl_absorpt_correction_T_max  0.04234
_exptl_absorpt_correction_T_min  0.00136
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1290
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28027
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         82.478
_diffrn_reflns_theta_min         6.453
_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 0.986
_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    -48.00  24.00   0.50    0.50    --  -48.10  43.00 120.00  144
  2  ω   -120.00 -54.00   0.50    0.50    --  -48.10 -43.00 -31.00  132
  3  ω    -19.00  48.00   0.50    0.50    --   48.10 -43.00 -31.00  134
  4  ω     45.00  87.00   0.50    0.50    --   48.10  43.00 120.00   84
  5  ω   -162.00-114.00   0.50    2.00    --  -91.75 -43.00 -31.00   96
  6  ω    -48.00 -22.00   0.50    2.00    --  -91.75  43.00 120.00   52
  7  ω    102.00 158.00   0.50    2.00    --  113.25  43.00 120.00  112
  8  ω   -119.00 -92.00   0.50    0.50    --  -48.10-125.00 -90.00   54
  9  ω   -112.00 -87.00   0.50    0.50    --  -48.10-125.00  90.00   50
 10  ω   -118.00 -93.00   0.50    0.50    --  -48.10 -77.00-150.00   50
 11  ω     46.00  95.00   0.50    0.50    --   48.10-125.00   0.00   98
 12  ω     94.00 120.00   0.50    0.50    --   48.10  77.00 -90.00   52
 13  ω     93.00 118.00   0.50    0.50    --   48.10  77.00   0.00   50
 14  ω      0.00  76.00   0.50    0.50    --   48.10 -99.00-120.00  152
 15  ω    -85.00 -35.00   0.50    2.00    --  -91.75 125.00-180.00  100
 16  ω     42.00  67.00   0.50    2.00    --  113.25-122.00-109.34   50
 17  ω    106.00 178.00   0.50    2.00    --  113.25  61.00 150.00  144
 18  ω     42.00  87.00   0.50    2.00    --  113.25 -77.00  60.00   90
 19  ω     66.00 111.00   0.50    2.00    --  113.25-125.00-150.00   90
 20  ω    130.00 173.00   0.50    2.00    --  113.25  15.00 -90.00   86
 21  ω     42.00  92.00   0.50    2.00    --  113.25 -95.00  60.00  100
 22  ω    102.00 131.00   0.50    2.00    --  113.25  45.00-180.00   58
 23  ω     43.00  87.00   0.50    2.00    --  113.25 -77.00 120.00   88
 24  ω     46.00  71.00   0.50    2.00    --  113.25 -61.00 -30.00   50
 25  ω     44.00  75.00   0.50    2.00    --  113.25 -77.00 -60.00   62
 26  ω     42.00 110.00   0.50    2.00    --  113.25-125.00 -30.00  136
 27  ω     53.00  78.00   0.50    2.00    --  113.25-125.00   0.00   50
 28  ω     82.00 109.00   0.50    2.00    --  113.25-125.00   0.00   54
 29  ω     54.00  88.00   0.50    2.00    --  113.25-155.00 -29.10   68
 30  ω     92.00 133.00   0.50    2.00    --  113.25-155.00 -29.10   82
 31  ω    107.00 176.00   0.50    2.00    --  113.25  45.00  90.00  138
 32  ω    101.00 131.00   0.50    2.00    --  113.25  45.00 -60.00   60
 33  ω     45.00 110.00   0.50    2.00    --  113.25-125.00 150.00  130
 34  ω    102.00 159.00   0.50    2.00    --  113.25  30.00  60.00  114
 35  ω     52.00 111.00   0.50    2.00    --  113.25-125.00  60.00  118
 36  ω     94.00 126.00   0.50    2.00    --  113.25  77.00 120.00   64
 37  ω    147.00 178.00   0.50    2.00    --  113.25  77.00 120.00   62
 38  ω     97.00 123.00   0.50    2.00    --  113.25  61.00  30.00   52
 39  ω     42.00  85.00   0.50    2.00    --  113.25 -77.00-120.00   86
 40  ω     42.00  69.00   0.50    2.00    --  113.25 -95.00-150.00   54
 41  ω     42.00  67.00   0.50    2.00    --  113.25 -61.00-180.00   50
 42  ω    129.00 158.00   0.50    2.00    --  113.25  61.00  30.00   58
 43  ω     72.00 110.00   0.50    2.00    --  113.25-125.00-180.00   76
 44  ω     44.00 111.00   0.50    2.00    --  113.25-125.00  30.00  134
 45  ω    138.00 177.00   0.50    2.00    --  113.25  45.00 -60.00   78
 46  ω     74.00 110.00   0.50    2.00    --  113.25-122.00-109.34   72
 47  ω     42.00 108.00   0.50    2.00    --  113.25-125.00 -90.00  132
 48  ω    101.00 127.00   0.50    2.00    --  113.25  61.00 -30.00   52
 49  ω    137.00 172.00   0.50    2.00    --  113.25  61.00 -30.00   70
 50  ω     86.00 111.00   0.50    2.00    --  113.25-125.00 120.00   50
 51  ω    145.00 174.00   0.50    2.00    --  113.25  45.00-180.00   58
 52  ω     71.00  96.00   0.50    2.00    --  113.25 -77.00 150.00   50
 53  ω     78.00 103.00   0.50    2.00    --  113.25 -95.00 -30.00   50
 54  ω    130.00 173.00   0.50    2.00    --  113.25  30.00-120.00   86
 55  ω     66.00 102.00   0.50    2.00    --  113.25 -95.00  30.00   72
;
_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      0.1444965000
_diffrn_orient_matrix_UB_12      0.0015727000
_diffrn_orient_matrix_UB_13      -0.0380948000
_diffrn_orient_matrix_UB_21      -0.0357724000
_diffrn_orient_matrix_UB_22      0.1355381000
_diffrn_orient_matrix_UB_23      -0.0393080000
_diffrn_orient_matrix_UB_31      0.0007472000
_diffrn_orient_matrix_UB_32      0.0264307000
_diffrn_orient_matrix_UB_33      0.0856933000
_diffrn_oxdiff_ac3_digest_hkl    41ea512ce53907b45b7ab9692d42b5a8b761de
_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                6287
_reflns_number_total             8179
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.53a 64-bit (release 15-04-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.206
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.257
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0861
_refine_ls_restrained_S_all      1.008
_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)+(0.1882P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2345
_refine_ls_wR_factor_ref         0.2477
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O32) = Uanis(O29)
Uanis(O25) = Uanis(O28)
Uanis(O33) = Uanis(O30)
2. Others
 Fixed Sof: O33(0.5) O32(0.5)
3.a Idealised Me refined as rotating group:
 N12(H12A,H12B,H12C), N6(H6A,H6B,H6C), N5(H5A,H5B,H5C), N8(H8A,H8B,H8C),
 N7(H7A,H7B,H7C), N9(H9A,H9B,H9C), N11(H11A,H11B,H11C), N1(H1A,H1B,H1C), N4(H4A,
 H4B,H4C), N10(H10A,H10B,H10C), N2(H2A,H2B,H2C), N3(H3A,H3B,H3C)
;
_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
Te1 Te 0.500000 0.000000 1.000000 0.0627(2) Uani 1 2 d S . P . .
Mo1 Mo 0.23956(7) 0.19246(6) 1.07688(4) 0.0702(2) Uani 1 1 d . . . . .
Mo2 Mo 0.51249(7) 0.27673(7) 0.97588(5) 0.0742(2) Uani 1 1 d . . . . .
Mo3 Mo 0.77312(7) 0.08207(7) 0.90589(4) 0.0724(2) Uani 1 1 d . . . . .
Co3 Co 1.28777(13) 0.81121(11) 0.40240(8) 0.0657(3) Uani 1 1 d . . . . .
Co1 Co 0.71413(13) 0.55833(11) 0.70810(8) 0.0667(3) Uani 1 1 d . . . . .
Co2 Co 1.18899(13) 0.26299(12) 0.77855(8) 0.0688(3) Uani 1 1 d . . . . .
O8 O 0.6033(6) 0.0823(6) 1.0248(4) 0.0682(13) Uani 1 1 d . . . . .
O10 O 0.8257(6) -0.0837(6) 0.9574(4) 0.0727(13) Uani 1 1 d . . . . .
O5 O 0.4077(6) 0.1578(5) 0.9540(4) 0.0679(12) Uani 1 1 d . . . . .
O3 O 0.3656(6) 0.0087(6) 1.1091(4) 0.0696(13) Uani 1 1 d . . . . .
O9 O 0.6473(7) 0.2277(6) 0.8764(4) 0.0781(15) Uani 1 1 d . . . . .
O22 O 1.1708(6) 0.7414(5) 0.3818(4) 0.0718(13) Uani 1 1 d . . . . .
O17 O 1.0926(6) 0.4088(6) 0.7184(4) 0.0769(14) Uani 1 1 d . . . . .
O18 O 1.3202(6) 0.2719(6) 0.6679(4) 0.0727(13) Uani 1 1 d . . . . .
O11 O 0.8639(7) 0.0857(6) 0.7996(4) 0.0814(16) Uani 1 1 d . . . . .
O13 O 0.5996(7) 0.4799(6) 0.6939(4) 0.0760(14) Uani 1 1 d . . . . .
O20 O 1.3533(7) 0.3825(7) 0.5308(4) 0.0819(15) Uani 1 1 d . . . . .
O21 O 1.1539(7) 0.8412(6) 0.5065(4) 0.0799(15) Uani 1 1 d . . . . .
O4 O 0.3772(7) 0.2488(6) 1.0853(4) 0.0767(14) Uani 1 1 d . . . . .
O2 O 0.1632(7) 0.3237(6) 1.0171(5) 0.0841(16) Uani 1 1 d . . . . .
O14 O 0.6072(7) 0.7025(5) 0.6562(5) 0.0825(16) Uani 1 1 d . . . . .
O6 O 0.4290(8) 0.4011(6) 0.9148(5) 0.0900(18) Uani 1 1 d . . . . .
O1 O 0.1507(7) 0.1826(6) 1.1843(4) 0.0815(15) Uani 1 1 d . . . . .
O7 O 0.6003(8) 0.3300(8) 1.0161(6) 0.0927(19) Uani 1 1 d . . . . .
O19 O 1.1154(7) 0.5358(7) 0.5882(5) 0.0895(18) Uani 1 1 d . . . . .
O24 O 0.9683(7) 0.7201(8) 0.4354(5) 0.0934(19) Uani 1 1 d . . . . .
O12 O 0.8527(9) 0.1357(9) 0.9538(6) 0.099(2) Uani 1 1 d . . . . .
O16 O 0.4270(9) 0.7600(7) 0.6126(6) 0.102(2) Uani 1 1 d . . . . .
N12 N 1.2149(9) 0.9687(7) 0.3375(6) 0.0785(18) Uani 1 1 d . . . . .
H12A H 1.173524 0.959814 0.303157 0.094 Uiso 1 1 calc R U . . .
H12B H 1.278280 1.005879 0.304352 0.094 Uiso 1 1 calc R U . . .
H12C H 1.159845 1.012186 0.375571 0.094 Uiso 1 1 calc R U . . .
N6 N 1.0553(8) 0.2645(10) 0.8893(5) 0.089(2) Uani 1 1 d . . . . .
H6A H 1.005698 0.338124 0.888336 0.107 Uiso 1 1 calc R U . . .
H6B H 1.091807 0.242555 0.933714 0.107 Uiso 1 1 calc R U . . .
H6C H 1.007181 0.213662 0.896733 0.107 Uiso 1 1 calc R U . . .
O15 O 0.4185(8) 0.5194(7) 0.6551(5) 0.0918(18) Uani 1 1 d . . . . .
N5 N 1.1169(10) 0.1663(8) 0.7372(7) 0.089(2) Uani 1 1 d . . . . .
H5A H 1.088741 0.210707 0.690447 0.106 Uiso 1 1 calc R U . . .
H5B H 1.051382 0.141432 0.780158 0.106 Uiso 1 1 calc R U . . .
H5C H 1.177860 0.103161 0.722344 0.106 Uiso 1 1 calc R U . . .
N8 N 1.2657(8) 0.3618(8) 0.8147(5) 0.0792(18) Uani 1 1 d . . . . .
H8A H 1.324869 0.391642 0.768597 0.095 Uiso 1 1 calc R U . . .
H8B H 1.302801 0.316762 0.857366 0.095 Uiso 1 1 calc R U . . .
H8C H 1.204158 0.421654 0.834433 0.095 Uiso 1 1 calc R U . . .
N7 N 1.2890(10) 0.1150(8) 0.8316(7) 0.091(2) Uani 1 1 d . . . . .
H7A H 1.328088 0.069209 0.792403 0.109 Uiso 1 1 calc R U . . .
H7B H 1.237001 0.076814 0.878123 0.109 Uiso 1 1 calc R U . . .
H7C H 1.348061 0.130650 0.848895 0.109 Uiso 1 1 calc R U . . .
O23 O 0.9487(8) 0.8284(8) 0.5695(5) 0.099(2) Uani 1 1 d . . . . .
N9 N 1.3584(8) 0.6566(7) 0.4710(6) 0.0786(18) Uani 1 1 d . . . . .
H9A H 1.444221 0.640476 0.452163 0.094 Uiso 1 1 calc R U . . .
H9B H 1.328990 0.599681 0.464478 0.094 Uiso 1 1 calc R U . . .
H9C H 1.334104 0.659128 0.527788 0.094 Uiso 1 1 calc R U . . .
N11 N 1.4141(8) 0.7764(8) 0.2932(6) 0.0790(18) Uani 1 1 d . . . . .
H11A H 1.420163 0.844573 0.252864 0.095 Uiso 1 1 calc R U . . .
H11B H 1.388727 0.728564 0.273340 0.095 Uiso 1 1 calc R U . . .
H11C H 1.490729 0.740352 0.303690 0.095 Uiso 1 1 calc R U . . .
C4 C 1.2891(8) 0.3611(7) 0.6071(5) 0.0676(16) Uani 1 1 d . . . . .
O30 O 1.4541(11) 1.0670(13) 0.2431(6) 0.129(3) Uani 1 1 d . . . . .
N1 N 0.5989(10) 0.5764(9) 0.8251(6) 0.090(2) Uani 1 1 d . . . . .
H1A H 0.562632 0.653657 0.823822 0.108 Uiso 1 1 calc R U . . .
H1B H 0.644299 0.547789 0.864920 0.108 Uiso 1 1 calc R U . . .
H1C H 0.537542 0.535991 0.839565 0.108 Uiso 1 1 calc R U . . .
N4 N 0.8273(8) 0.5456(7) 0.5892(5) 0.0761(17) Uani 1 1 d . . . . .
H4A H 0.783042 0.534534 0.557515 0.091 Uiso 1 1 calc R U . . .
H4B H 0.894318 0.483739 0.593557 0.091 Uiso 1 1 calc R U . . .
H4C H 0.855625 0.612718 0.562706 0.091 Uiso 1 1 calc R U . . .
C3 C 1.1545(9) 0.4450(8) 0.6386(6) 0.0738(18) Uani 1 1 d . . . . .
N10 N 1.4007(9) 0.8809(8) 0.4293(6) 0.0828(19) Uani 1 1 d . . . . .
H10A H 1.445865 0.920465 0.379471 0.099 Uiso 1 1 calc R U . . .
H10B H 1.454589 0.822919 0.456490 0.099 Uiso 1 1 calc R U . . .
H10C H 1.353545 0.931228 0.464318 0.099 Uiso 1 1 calc R U . . .
N2 N 0.8099(8) 0.4018(8) 0.7585(6) 0.086(2) Uani 1 1 d . . . . .
H2A H 0.839765 0.355851 0.719321 0.103 Uiso 1 1 calc R U . . .
H2B H 0.757775 0.367088 0.807003 0.103 Uiso 1 1 calc R U . . .
H2C H 0.875865 0.411244 0.772186 0.103 Uiso 1 1 calc R U . . .
N3 N 0.8281(10) 0.6447(10) 0.7202(7) 0.093(2) Uani 1 1 d . . . . .
H3A H 0.853765 0.694798 0.669164 0.112 Uiso 1 1 calc R U . . .
H3B H 0.896796 0.592351 0.734966 0.112 Uiso 1 1 calc R U . . .
H3C H 0.785472 0.685970 0.762015 0.112 Uiso 1 1 calc R U . . .
C6 C 1.0589(9) 0.7519(7) 0.4379(6) 0.0734(18) Uani 1 1 d . . . . .
C5 C 1.0493(10) 0.8116(8) 0.5117(6) 0.080(2) Uani 1 1 d . . . . .
C1 C 0.5038(10) 0.5495(8) 0.6656(6) 0.077(2) Uani 1 1 d . . . . .
O28 O 0.7072(13) 0.8822(12) 0.5172(10) 0.151(3) Uani 1 1 d . . . . .
O31 O 0.8010(12) 0.4604(11) 0.9372(8) 0.127(3) Uani 1 1 d . . . . .
C2 C 0.5090(10) 0.6840(9) 0.6429(6) 0.080(2) Uani 1 1 d . . . . .
O29 O 0.6492(15) 0.9982(13) 0.3550(10) 0.149(4) Uani 1 1 d . . . . .
O26 O 0.8882(14) 0.0737(16) 1.1235(11) 0.165(5) Uani 1 1 d . . . . .
O25 O 0.6409(13) 0.2194(13) 1.1844(10) 0.151(3) Uani 1 1 d . . . . .
O27 O -0.061(2) 0.4280(14) 1.1418(16) 0.238(12) Uani 1 1 d . . . . .
O33 O -0.143(2) 0.246(3) 1.2880(12) 0.129(3) Uani 0.5 1 d . . P . .
O32 O 0.923(3) 1.024(3) 0.357(2) 0.149(4) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 O8 1.936(5) . ?
Te1 O8 1.936(5) 2_657 ?
Te1 O5 1.928(6) . ?
Te1 O5 1.928(6) 2_657 ?
Te1 O3 1.934(6) . ?
Te1 O3 1.934(6) 2_657 ?
Mo1 O10 1.964(6) 2_657 ?
Mo1 O5 2.310(6) . ?
Mo1 O3 2.252(7) . ?
Mo1 O4 1.925(6) . ?
Mo1 O2 1.734(7) . ?
Mo1 O1 1.707(6) . ?
Mo2 O8 2.263(7) . ?
Mo2 O5 2.274(6) . ?
Mo2 O9 1.929(7) . ?
Mo2 O4 1.950(6) . ?
Mo2 O6 1.735(7) . ?
Mo2 O7 1.702(8) . ?
Mo3 O8 2.237(6) . ?
Mo3 O10 1.908(6) . ?
Mo3 O3 2.266(6) 2_657 ?
Mo3 O9 1.937(7) . ?
Mo3 O11 1.704(6) . ?
Mo3 O12 1.722(8) . ?
Co3 O22 1.919(6) . ?
Co3 O21 1.915(6) . ?
Co3 N12 1.956(8) . ?
Co3 N9 1.950(8) . ?
Co3 N11 1.956(8) . ?
Co3 N10 1.937(8) . ?
Co1 O13 1.915(7) . ?
Co1 O14 1.928(7) . ?
Co1 N1 1.966(9) . ?
Co1 N4 1.972(8) . ?
Co1 N2 1.954(8) . ?
Co1 N3 1.964(9) . ?
Co2 O17 1.937(6) . ?
Co2 O18 1.925(6) . ?
Co2 N6 1.943(8) . ?
Co2 N5 1.970(9) . ?
Co2 N8 1.973(8) . ?
Co2 N7 1.924(9) . ?
O22 C6 1.287(11) . ?
O17 C3 1.278(11) . ?
O18 C4 1.279(10) . ?
O13 C1 1.279(12) . ?
O20 C4 1.217(10) . ?
O21 C5 1.299(13) . ?
O14 C2 1.288(13) . ?
O19 C3 1.217(11) . ?
O24 C6 1.208(12) . ?
O16 C2 1.208(13) . ?
N12 H12A 0.8900 . ?
N12 H12B 0.8900 . ?
N12 H12C 0.8900 . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 H6C 0.8900 . ?
O15 C1 1.200(12) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 H5C 0.8900 . ?
N8 H8A 0.8900 . ?
N8 H8B 0.8900 . ?
N8 H8C 0.8900 . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
N7 H7C 0.8900 . ?
O23 C5 1.221(12) . ?
N9 H9A 0.8900 . ?
N9 H9B 0.8900 . ?
N9 H9C 0.8900 . ?
N11 H11A 0.8900 . ?
N11 H11B 0.8900 . ?
N11 H11C 0.8900 . ?
C4 C3 1.566(12) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
N10 H10A 0.8900 . ?
N10 H10B 0.8900 . ?
N10 H10C 0.8900 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
C6 C5 1.547(14) . ?
C1 C2 1.559(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Te1 O8 180.0(3) 2_657 . ?
O5 Te1 O8 94.3(3) 2_657 . ?
O5 Te1 O8 85.7(3) . . ?
O5 Te1 O8 85.7(3) 2_657 2_657 ?
O5 Te1 O8 94.3(3) . 2_657 ?
O5 Te1 O5 180.0 2_657 . ?
O5 Te1 O3 85.8(3) 2_657 2_657 ?
O5 Te1 O3 94.2(3) . 2_657 ?
O5 Te1 O3 85.8(3) . . ?
O5 Te1 O3 94.2(3) 2_657 . ?
O3 Te1 O8 94.6(3) . . ?
O3 Te1 O8 85.4(3) 2_657 . ?
O3 Te1 O8 94.6(3) 2_657 2_657 ?
O3 Te1 O8 85.4(3) . 2_657 ?
O3 Te1 O3 180.0(4) . 2_657 ?
O10 Mo1 O5 81.8(2) 2_657 . ?
O10 Mo1 O3 73.8(2) 2_657 . ?
O3 Mo1 O5 70.4(2) . . ?
O4 Mo1 O10 152.4(3) . 2_657 ?
O4 Mo1 O5 74.7(2) . . ?
O4 Mo1 O3 84.7(3) . . ?
O2 Mo1 O10 96.0(3) . 2_657 ?
O2 Mo1 O5 92.3(3) . . ?
O2 Mo1 O3 160.7(3) . . ?
O2 Mo1 O4 99.1(3) . . ?
O1 Mo1 O10 100.5(3) . 2_657 ?
O1 Mo1 O5 161.1(3) . . ?
O1 Mo1 O3 92.1(3) . . ?
O1 Mo1 O4 97.4(3) . . ?
O1 Mo1 O2 106.1(3) . . ?
O8 Mo2 O5 70.8(2) . . ?
O9 Mo2 O8 73.9(2) . . ?
O9 Mo2 O5 84.5(3) . . ?
O9 Mo2 O4 153.5(3) . . ?
O4 Mo2 O8 83.4(3) . . ?
O4 Mo2 O5 75.1(2) . . ?
O6 Mo2 O8 159.0(3) . . ?
O6 Mo2 O5 90.1(3) . . ?
O6 Mo2 O9 96.2(3) . . ?
O6 Mo2 O4 100.5(3) . . ?
O7 Mo2 O8 93.9(3) . . ?
O7 Mo2 O5 163.1(3) . . ?
O7 Mo2 O9 98.4(3) . . ?
O7 Mo2 O4 96.6(3) . . ?
O7 Mo2 O6 106.0(4) . . ?
O8 Mo3 O3 71.3(2) . 2_657 ?
O10 Mo3 O8 85.3(3) . . ?
O10 Mo3 O3 74.5(2) . 2_657 ?
O10 Mo3 O9 154.2(3) . . ?
O9 Mo3 O8 74.4(2) . . ?
O9 Mo3 O3 83.8(3) . 2_657 ?
O11 Mo3 O8 161.1(3) . . ?
O11 Mo3 O10 100.1(3) . . ?
O11 Mo3 O3 92.5(3) . 2_657 ?
O11 Mo3 O9 94.6(3) . . ?
O11 Mo3 O12 106.0(4) . . ?
O12 Mo3 O8 91.1(3) . . ?
O12 Mo3 O10 97.0(4) . . ?
O12 Mo3 O3 160.8(3) . 2_657 ?
O12 Mo3 O9 99.1(4) . . ?
O22 Co3 N12 90.7(3) . . ?
O22 Co3 N9 90.3(3) . . ?
O22 Co3 N11 89.7(3) . . ?
O22 Co3 N10 177.1(3) . . ?
O21 Co3 O22 85.5(3) . . ?
O21 Co3 N12 89.1(3) . . ?
O21 Co3 N9 89.1(3) . . ?
O21 Co3 N11 175.2(4) . . ?
O21 Co3 N10 91.8(4) . . ?
N12 Co3 N11 90.3(4) . . ?
N9 Co3 N12 177.8(4) . . ?
N9 Co3 N11 91.6(4) . . ?
N10 Co3 N12 90.1(4) . . ?
N10 Co3 N9 88.7(4) . . ?
N10 Co3 N11 93.0(4) . . ?
O13 Co1 O14 84.2(3) . . ?
O13 Co1 N1 89.8(3) . . ?
O13 Co1 N4 90.6(3) . . ?
O13 Co1 N2 89.0(3) . . ?
O13 Co1 N3 177.8(4) . . ?
O14 Co1 N1 88.9(4) . . ?
O14 Co1 N4 89.4(3) . . ?
O14 Co1 N2 173.2(4) . . ?
O14 Co1 N3 93.6(4) . . ?
N1 Co1 N4 178.2(4) . . ?
N2 Co1 N1 91.5(4) . . ?
N2 Co1 N4 90.3(4) . . ?
N2 Co1 N3 93.2(5) . . ?
N3 Co1 N1 90.4(4) . . ?
N3 Co1 N4 89.2(4) . . ?
O17 Co2 N6 92.3(4) . . ?
O17 Co2 N5 90.3(4) . . ?
O17 Co2 N8 88.9(3) . . ?
O18 Co2 O17 85.1(3) . . ?
O18 Co2 N6 176.5(4) . . ?
O18 Co2 N5 87.8(4) . . ?
O18 Co2 N8 89.8(3) . . ?
N6 Co2 N5 94.7(4) . . ?
N6 Co2 N8 87.7(4) . . ?
N5 Co2 N8 177.5(4) . . ?
N7 Co2 O17 176.5(4) . . ?
N7 Co2 O18 92.0(4) . . ?
N7 Co2 N6 90.6(5) . . ?
N7 Co2 N5 87.6(4) . . ?
N7 Co2 N8 93.1(4) . . ?
Te1 O8 Mo2 101.8(3) . . ?
Te1 O8 Mo3 102.1(3) . . ?
Mo3 O8 Mo2 92.9(2) . . ?
Mo3 O10 Mo1 114.9(3) . 2_657 ?
Te1 O5 Mo1 100.9(2) . . ?
Te1 O5 Mo2 101.7(3) . . ?
Mo2 O5 Mo1 91.0(2) . . ?
Te1 O3 Mo1 102.8(3) . . ?
Te1 O3 Mo3 101.1(2) . 2_657 ?
Mo1 O3 Mo3 92.5(2) . 2_657 ?
Mo2 O9 Mo3 115.0(3) . . ?
C6 O22 Co3 114.0(6) . . ?
C3 O17 Co2 112.8(5) . . ?
C4 O18 Co2 113.7(5) . . ?
C1 O13 Co1 115.4(6) . . ?
C5 O21 Co3 112.1(6) . . ?
Mo1 O4 Mo2 115.1(3) . . ?
C2 O14 Co1 113.4(6) . . ?
Co3 N12 H12A 109.5 . . ?
Co3 N12 H12B 109.5 . . ?
Co3 N12 H12C 109.5 . . ?
H12A N12 H12B 109.5 . . ?
H12A N12 H12C 109.5 . . ?
H12B N12 H12C 109.5 . . ?
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 . . ?
Co2 N8 H8A 109.5 . . ?
Co2 N8 H8B 109.5 . . ?
Co2 N8 H8C 109.5 . . ?
H8A N8 H8B 109.5 . . ?
H8A N8 H8C 109.5 . . ?
H8B N8 H8C 109.5 . . ?
Co2 N7 H7A 109.5 . . ?
Co2 N7 H7B 109.5 . . ?
Co2 N7 H7C 109.5 . . ?
H7A N7 H7B 109.5 . . ?
H7A N7 H7C 109.5 . . ?
H7B N7 H7C 109.5 . . ?
Co3 N9 H9A 109.5 . . ?
Co3 N9 H9B 109.5 . . ?
Co3 N9 H9C 109.5 . . ?
H9A N9 H9B 109.5 . . ?
H9A N9 H9C 109.5 . . ?
H9B N9 H9C 109.5 . . ?
Co3 N11 H11A 109.5 . . ?
Co3 N11 H11B 109.5 . . ?
Co3 N11 H11C 109.5 . . ?
H11A N11 H11B 109.5 . . ?
H11A N11 H11C 109.5 . . ?
H11B N11 H11C 109.5 . . ?
O18 C4 C3 113.6(7) . . ?
O20 C4 O18 125.8(8) . . ?
O20 C4 C3 120.5(8) . . ?
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 . . ?
O17 C3 C4 114.6(7) . . ?
O19 C3 O17 125.0(9) . . ?
O19 C3 C4 120.4(8) . . ?
Co3 N10 H10A 109.5 . . ?
Co3 N10 H10B 109.5 . . ?
Co3 N10 H10C 109.5 . . ?
H10A N10 H10B 109.5 . . ?
H10A N10 H10C 109.5 . . ?
H10B N10 H10C 109.5 . . ?
Co1 N2 H2A 109.5 . . ?
Co1 N2 H2B 109.5 . . ?
Co1 N2 H2C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
Co1 N3 H3A 109.5 . . ?
Co1 N3 H3B 109.5 . . ?
Co1 N3 H3C 109.5 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
O22 C6 C5 112.9(8) . . ?
O24 C6 O22 125.5(9) . . ?
O24 C6 C5 121.6(9) . . ?
O21 C5 C6 115.3(8) . . ?
O23 C5 O21 124.2(10) . . ?
O23 C5 C6 120.5(10) . . ?
O13 C1 C2 112.3(8) . . ?
O15 C1 O13 126.3(9) . . ?
O15 C1 C2 121.5(9) . . ?
O14 C2 C1 114.4(8) . . ?
O16 C2 O14 125.8(10) . . ?
O16 C2 C1 119.7(10) . . ?

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
Co3 O22 C6 O24 176.2(7) . . . . ?
Co3 O22 C6 C5 -3.6(8) . . . . ?
Co3 O21 C5 O23 -175.8(8) . . . . ?
Co3 O21 C5 C6 4.0(9) . . . . ?
Co1 O13 C1 O15 -177.2(8) . . . . ?
Co1 O13 C1 C2 4.0(9) . . . . ?
Co1 O14 C2 O16 178.8(9) . . . . ?
Co1 O14 C2 C1 -3.9(10) . . . . ?
Co2 O17 C3 O19 -178.3(8) . . . . ?
Co2 O17 C3 C4 2.8(9) . . . . ?
Co2 O18 C4 O20 -176.4(7) . . . . ?
Co2 O18 C4 C3 2.8(8) . . . . ?
O22 C6 C5 O21 -0.3(11) . . . . ?
O22 C6 C5 O23 179.5(9) . . . . ?
O18 C4 C3 O17 -3.8(11) . . . . ?
O18 C4 C3 O19 177.2(8) . . . . ?
O13 C1 C2 O14 0.0(12) . . . . ?
O13 C1 C2 O16 177.5(9) . . . . ?
O20 C4 C3 O17 175.4(8) . . . . ?
O20 C4 C3 O19 -3.6(13) . . . . ?
O24 C6 C5 O21 179.9(8) . . . . ?
O24 C6 C5 O23 -0.2(14) . . . . ?
O15 C1 C2 O14 -178.8(9) . . . . ?
O15 C1 C2 O16 -1.3(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.869
_oxdiff_exptl_absorpt_empirical_full_min 0.471
# start Validation Reply Form
_vrf_PLAT306_exp_6119            
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O25 Check 
RESPONSE: There are 16 water molecules per formula 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. Therefore they have been left out of 
the model
;
_vrf_PLAT430_exp_6119            
;
PROBLEM: Short Inter D...A Contact  O7       ..O25      .       2.82 Ang.  
RESPONSE: See above.
;
_vrf_PLAT910_exp_6119            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: Because of the large size of the unit cell, 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 is still a satisfactory number of reflections 
per refined parameter.
;
####################################################################### 
# 
# 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_exp_8305
_database_code_depnum_ccdc_archive 'CCDC 2514647'
loop_
_audit_author_name
_audit_author_address
'Dino Kuzman'
;University of Zagreb
Croatia
;
_audit_update_record             
;
2025-12-10 deposited with the CCDC.	2026-01-20 downloaded from the CCDC.
;
_audit_creation_date             2025-06-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H40 Co2 Mo8 N8 Na2 O42, 4(H2 O)'
_chemical_formula_sum            'C4 H48 Co2 Mo8 N8 Na2 O46'
_chemical_formula_weight         1875.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mo Co Al C N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.03090(10)
_cell_length_b                   19.19200(10)
_cell_length_c                   11.10560(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.8930(10)
_cell_angle_gamma                90
_cell_volume                     2291.84(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    58801
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      79.5640
_cell_measurement_theta_min      4.6070
_shelx_estimated_absorpt_T_max   0.444
_shelx_estimated_absorpt_T_min   0.247
_exptl_absorpt_coefficient_mu    24.229
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.114a (Rigaku Oxford Diffraction, 2025)
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    2.718
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            85786
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.163
_diffrn_reflns_theta_min         4.690
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     88.00 116.00   0.50    0.07    --   47.94  66.00 133.59   56
  2  ω     30.00  77.00   0.50    0.07    --   47.94  66.00 133.59   94
  3  ω     31.00  67.00   0.50    0.07    --   47.94  66.00  67.03   72
  4  ω     31.00  64.00   0.50    0.07    --   47.94  63.00 101.31   66
  5  ω     31.00  58.00   0.50    0.07    --   47.94  65.00  52.97   54
  6  ω     33.00  61.00   0.50    0.07    --   47.94  63.00  28.28   56
  7  ω     30.00  64.00   0.50    0.07    --   47.94  65.00  -3.93   68
  8  ω     31.00  72.00   0.50    0.07    --   47.94  64.00 -32.53   82
  9  ω     85.00 118.00   0.50    0.07    --   47.94  63.00  28.28   66
 10  ω     84.00 110.00   0.50    0.07    --   47.94  60.00 -64.52   52
 11  ω     32.00  87.00   0.50    0.07    --   47.94  61.00 -98.18  110
 12  ω     32.00  66.00   0.50    0.07    --   47.94  60.00 -64.52   68
 13  ω     34.00  67.00   0.50    0.07    --   47.94  62.00-118.73   66
 14  ω     33.00  58.00   0.50    0.07    --   47.94  61.00-140.67   50
 15  ω     33.00  61.00   0.50    0.07    --   47.94  57.00-150.00   56
 16  ω     34.00  60.00   0.50    0.07    --   47.94  57.00-180.00   52
 17  ω     85.00 111.00   0.50    0.07    --   47.94  57.00-180.00   52
 18  ω     94.00 119.00   0.50    0.07    --   47.94  57.00-150.00   50
 19  ω     33.00  63.00   0.50    0.07    --   47.94  57.00 -30.00   60
 20  ω     35.00  84.00   0.50    0.07    --   47.94  15.00 -61.00   98
 21  ω    119.00 157.00   0.50    0.28    --  113.25 125.00 -90.00   76
 22  ω     97.00 173.00   0.50    0.28    --  113.25 125.00-180.00  152
 23  ω    102.00 160.00   0.50    0.28    --  113.25 125.00 -30.00  116
 24  ω    110.00 166.00   0.50    0.28    --  113.25 125.00 -60.00  112
 25  ω    110.00 178.00   0.50    0.28    --  113.25 125.00   0.00  136
 26  ω    102.00 167.00   0.50    0.28    --  113.25 125.00  30.00  130
 27  ω     95.00 166.00   0.50    0.28    --  113.25 125.00  60.00  142
 28  ω    104.00 175.00   0.50    0.28    --  113.25 125.00  90.00  142
 29  ω    133.00 159.00   0.50    0.28    --  113.25  77.00  30.00   52
 30  ω    143.00 178.00   0.50    0.28    --  113.25  77.00  60.00   70
 31  ω     91.00 117.00   0.50    0.28    --  113.25  77.00  60.00   52
 32  ω     91.00 117.00   0.50    0.28    --  113.25  77.00  30.00   52
 33  ω    148.00 174.00   0.50    0.28    --  113.25  77.00-150.00   52
 34  ω    141.00 173.00   0.50    0.28    --  113.25  77.00-120.00   64
 35  ω     91.00 124.00   0.50    0.28    --  113.25  77.00-150.00   66
 36  ω     92.00 117.00   0.50    0.28    --  113.25  77.00-120.00   50
 37  ω     91.00 146.00   0.50    0.28    --  113.25  77.00   0.00  110
 38  ω    123.00 151.00   0.50    0.28    --  113.25  77.00 -60.00   56
 39  ω     91.00 118.00   0.50    0.28    --  113.25  77.00 -60.00   54
 40  ω     91.00 124.00   0.50    0.28    --  113.25  77.00  90.00   66
 41  ω    143.00 169.00   0.50    0.28    --  113.25  77.00  90.00   52
 42  ω    152.00 177.00   0.50    0.28    --  113.25  77.00 120.00   50
 43  ω    143.00 169.00   0.50    0.28    --  113.25  77.00 150.00   52
 44  ω     91.00 125.00   0.50    0.28    --  113.25  77.00 150.00   68
 45  ω     91.00 125.00   0.50    0.28    --  113.25  77.00 120.00   68
 46  ω     97.00 129.00   0.50    0.28    --  113.25  61.00 150.00   64
 47  ω     93.00 157.00   0.50    0.28    --  113.25  77.00 -30.00  128
 48  ω    147.00 178.00   0.50    0.28    --  113.25  77.00 -90.00   62
 49  ω     91.00 163.00   0.50    0.28    --  113.25  77.00-180.00  144
 50  ω     91.00 118.00   0.50    0.28    --  113.25  77.00 -90.00   54
 51  ω     98.00 151.00   0.50    0.28    --  113.25  61.00 -30.00  106
 52  ω    144.00 169.00   0.50    0.28    --  113.25  61.00 -90.00   50
 53  ω    131.00 171.00   0.50    0.28    --  113.25  61.00 -60.00   80
 54  ω     97.00 131.00   0.50    0.28    --  113.25  61.00 -90.00   68
 55  ω    143.00 178.00   0.50    0.28    --  113.25  61.00   0.00   70
 56  ω     99.00 133.00   0.50    0.28    --  113.25  61.00  30.00   68
 57  ω     97.00 122.00   0.50    0.28    --  113.25  61.00  90.00   50
 58  ω     97.00 165.00   0.50    0.28    --  113.25  61.00 120.00  136
 59  ω     97.00 134.00   0.50    0.28    --  113.25  61.00   0.00   74
 60  ω     97.00 132.00   0.50    0.28    --  113.25  61.00  60.00   70
 61  ω     97.00 123.00   0.50    0.28    --  113.25  61.00 -60.00   52
 62  ω     97.00 157.00   0.50    0.28    --  113.25  61.00-120.00  120
 63  ω    136.00 161.00   0.50    0.28    --  113.25  61.00-150.00   50
 64  ω     99.00 133.00   0.50    0.28    --  113.25  61.00-150.00   68
 65  ω     99.00 169.00   0.50    0.28    --  113.25  61.00-180.00  140
 66  ω    104.00 158.00   0.50    0.28    --  113.25  45.00-180.00  108
 67  ω    131.00 157.00   0.50    0.28    --  113.25  45.00  30.00   52
 68  ω    114.00 140.00   0.50    0.28    --  113.25  45.00 150.00   52
 69  ω    142.00 168.00   0.50    0.28    --  113.25  45.00 150.00   52
 70  ω    104.00 144.00   0.50    0.28    --  113.25  45.00  90.00   80
 71  ω    102.00 147.00   0.50    0.28    --  113.25  45.00  60.00   90
 72  ω    137.00 165.00   0.50    0.28    --  113.25  30.00   0.00   56
 73  ω    109.00 135.00   0.50    0.28    --  113.25  30.00   0.00   52
 74  ω    102.00 128.00   0.50    0.28    --  113.25  21.00 -26.04   52
 75  ω    106.00 137.00   0.50    0.28    --  113.25  15.00 -61.00   62
 76  ω    142.00 168.00   0.50    0.28    --  113.25  15.00 -61.00   52
 77  ω    151.00 176.00   0.50    0.28    --  113.25  30.00-120.00   50
 78  ω    129.00 171.00   0.50    0.28    --  113.25  30.00 -90.00   84
 79  ω    110.00 135.00   0.50    0.28    --  113.25  30.00-120.00   50
 80  ω     67.00  93.00   0.50    0.28    --  113.25  -2.00-152.00   52
 81  ω     67.00 104.00   0.50    0.28    --  113.25 -77.00 -60.00   74
 82  ω     44.00  74.00   0.50    0.28    --  113.25 -77.00   0.00   60
 83  ω     42.00  67.00   0.50    0.28    --  113.25 -61.00 -30.00   50
 84  ω     58.00  95.00   0.50    0.28    --  113.25 -77.00  30.00   74
 85  ω     43.00  68.00   0.50    0.28    --  113.25 -61.00  60.00   50
 86  ω     42.00  98.00   0.50    0.28    --  113.25 -77.00  90.00  112
 87  ω     42.00  98.00   0.50    0.28    --  113.25 -77.00 120.00  112
 88  ω     43.00  68.00   0.50    0.28    --  113.25 -61.00 150.00   50
 89  ω    -25.00   0.00   0.50    0.07    --   47.94 -15.00 128.00   50
 90  ω    114.00 165.00   0.50    0.28    --  113.25  -2.00-152.00  102
 91  ω     45.00  73.00   0.50    0.28    --  113.25 -84.00-143.52   56
 92  ω     86.00 111.00   0.50    0.28    --  113.25-125.00-150.00   50
 93  ω     34.00  95.00   0.50    0.07    --   47.94-125.00 -60.00  122
 94  ω     44.00  69.00   0.50    0.28    --  113.25-125.00-150.00   50
 95  ω     85.00 111.00   0.50    0.28    --  113.25-125.00   0.00   52
 96  ω     81.00 110.00   0.50    0.28    --  113.25-125.00  30.00   58
 97  ω     42.00  67.00   0.50    0.28    --  113.25-125.00  30.00   50
 98  ω     52.00  77.00   0.50    0.28    --  113.25-125.00 120.00   50
 99  ω     84.00 110.00   0.50    0.28    --  113.25-125.00 120.00   52
100  ω     35.00  85.00   0.50    0.07    --   47.94-125.00  90.00  100
101  ω     47.00  78.00   0.50    0.28    --  113.25-125.00   0.00   62
102  ω     47.00  73.00   0.50    0.28    --  113.25-125.00  60.00   52
103  ω     86.00 111.00   0.50    0.28    --  113.25-125.00  60.00   50
104  ω     86.00 111.00   0.50    0.28    --  113.25-125.00 -60.00   50
105  ω     45.00 103.00   0.50    0.28    --  113.25-125.00-120.00  116
106  ω     47.00  77.00   0.50    0.28    --  113.25 -95.00-120.00   60
107  ω     43.00  81.00   0.50    0.28    --  113.25-125.00 -60.00   76
108  ω     68.00 106.00   0.50    0.28    --  113.25 -95.00  30.00   76
109  ω     43.00 108.00   0.50    0.28    --  113.25-106.00  49.05  130
110  ω     64.00 105.00   0.50    0.28    --  113.25 -95.00 120.00   82
111  ω     51.00  77.00   0.50    0.28    --  113.25-125.00 150.00   52
112  ω     86.00 111.00   0.50    0.28    --  113.25-125.00 150.00   50
113  ω     44.00  95.00   0.50    0.28    --  113.25 -95.00 -60.00  102
114  ω     42.00  72.00   0.50    0.28    --  113.25 -95.00-180.00   60
115  ω     78.00 105.00   0.50    0.28    --  113.25 -95.00-180.00   54
116  ω     63.00 105.00   0.50    0.28    --  113.25 -95.00-150.00   84
117  ω     92.00 118.00   0.50    0.28    --  113.25 -84.00-143.52   52
118  ω    107.00 133.00   0.50    0.28    --  113.25 -88.00 105.13   52
119  ω     42.00  68.00   0.50    0.28    --  113.25 -88.00 105.13   52
120  ω     43.00  69.00   0.50    0.28    --  113.25 -95.00  60.00   52
121  ω    -70.00  24.00   0.50    0.07    --  -47.94  77.00-180.00  188
122  ω    -22.00  18.00   0.50    0.07    --  -47.94  15.00 -61.00   80
123  ω    -25.00  28.00   0.50    0.07    --  -47.94  19.00  60.00  106
124  ω    -71.00 -19.00   0.50    0.28    --  -91.75  61.00 150.00  104
125  ω   -121.00 -76.00   0.50    0.07    --  -47.94 -15.00 128.00   90
126  ω    -75.00 -34.00   0.50    0.07    --  -47.94 -15.00 128.00   82
127  ω    -69.00 -35.00   0.50    0.07    --  -47.94 -19.00  30.00   68
128  ω   -122.00 -73.00   0.50    0.07    --  -47.94 -19.00  30.00   98
129  ω    -61.00 -35.00   0.50    0.07    --  -47.94 -38.00 -60.00   52
130  ω   -101.00 -73.00   0.50    0.28    --  -91.75 -67.00-131.84   56
131  ω    -99.00 -73.00   0.50    0.28    --  -91.75 -67.00-176.87   52
132  ω   -100.00 -74.00   0.50    0.28    --  -91.75 -67.00  76.16   52
133  ω    -99.00 -73.00   0.50    0.28    --  -91.75 -67.00  84.58   52
134  ω    -99.00 -73.00   0.50    0.28    --  -91.75 -67.00  97.16   52
135  ω    -99.00 -73.00   0.50    0.28    --  -91.75 -67.00 164.63   52
136  ω   -160.00-134.00   0.50    0.28    --  -91.75 -67.00  97.16   52
137  ω    -99.00 -73.00   0.50    0.28    --  -91.75 -67.00 -34.81   52
138  ω    -99.00 -73.00   0.50    0.28    --  -91.75 -67.00 -96.09   52
139  ω   -103.00 -73.00   0.50    0.28    --  -91.75 -66.00 -86.78   60
140  ω   -104.00 -73.00   0.50    0.28    --  -91.75 -67.00 -74.96   62
141  ω    -99.00 -74.00   0.50    0.28    --  -91.75 -66.00 -26.61   50
142  ω   -100.00 -74.00   0.50    0.28    --  -91.75 -66.00 -60.96   52
143  ω    -98.00 -73.00   0.50    0.28    --  -91.75 -67.00-113.10   50
144  ω    -98.00 -73.00   0.50    0.28    --  -91.75 -66.00-122.88   50
145  ω    -99.00 -74.00   0.50    0.28    --  -91.75 -65.00-145.52   50
146  ω    -98.00 -73.00   0.50    0.28    --  -91.75 -66.00-162.37   50
147  ω    -99.00 -74.00   0.50    0.28    --  -91.75 -64.00-158.43   50
148  ω   -100.00 -74.00   0.50    0.28    --  -91.75 -65.00  -3.71   52
149  ω   -102.00 -76.00   0.50    0.28    --  -91.75 -64.00   5.71   52
150  ω   -101.00 -74.00   0.50    0.28    --  -91.75 -64.00  14.22   54
151  ω   -101.00 -75.00   0.50    0.28    --  -91.75 -64.00  24.72   52
152  ω    -99.00 -74.00   0.50    0.28    --  -91.75 -64.00  52.89   50
153  ω   -101.00 -74.00   0.50    0.28    --  -91.75 -64.00 106.07   54
154  ω    -98.00 -73.00   0.50    0.28    --  -91.75 -66.00 142.28   50
155  ω   -100.00 -75.00   0.50    0.28    --  -91.75 -61.00 150.00   50
156  ω   -101.00 -75.00   0.50    0.28    --  -91.75 -63.00 165.94   52
157  ω    -99.00 -74.00   0.50    0.28    --  -91.75 -63.00 125.48   50
158  ω   -102.00 -76.00   0.50    0.28    --  -91.75 -61.00  38.82   52
159  ω   -102.00 -76.00   0.50    0.28    --  -91.75 -61.00  60.00   52
160  ω   -102.00 -76.00   0.50    0.28    --  -91.75 -61.00  30.00   52
161  ω   -109.00 -76.00   0.50    0.28    --  -91.75 -60.00 112.39   66
162  ω   -100.00 -74.00   0.50    0.28    --  -91.75 -63.00 -25.79   52
163  ω   -104.00 -77.00   0.50    0.28    --  -91.75 -55.00 -28.92   54
164  ω   -100.00 -74.00   0.50    0.28    --  -91.75 -63.00 -48.31   52
165  ω   -101.00 -75.00   0.50    0.28    --  -91.75 -61.00 -60.83   52
166  ω   -124.00 -98.00   0.50    0.28    --  -91.75 -15.00 128.00   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      -0.0701125000
_diffrn_orient_matrix_UB_12      0.0133471000
_diffrn_orient_matrix_UB_13      -0.1342773000
_diffrn_orient_matrix_UB_21      -0.1221972000
_diffrn_orient_matrix_UB_22      0.0089813000
_diffrn_orient_matrix_UB_23      0.0435890000
_diffrn_orient_matrix_UB_31      0.0259634000
_diffrn_orient_matrix_UB_32      0.0786610000
_diffrn_orient_matrix_UB_33      0.0178299000
_diffrn_oxdiff_ac3_digest_hkl    411b2f4b0a67c62c135e12162d4fe8d542c216
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name exp_8305.par
_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                4901
_reflns_number_total             4940
_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 1.171.44.114a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.114a 64-bit (release 13-06-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.114a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.863
_refine_diff_density_min         -1.710
_refine_diff_density_rms         0.219
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4940
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.193
_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)+50.4177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0966
_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
 O21_$1-H20A
 2.004 with sigma of 0.01
 H20B-O22_$2
 1.986 with sigma of 0.01
 Mo4-H13A \\sim Mo4-H13B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O20) = Uanis(O19)
4.a Free rotating group:
 O13(H13A,H13B), O23(H23A,H23B), O22(H22A,H22B)
4.b Rotating group:
 O21(H21A,H21B), O19(H19A,H19B), O20(H20A,H20B)
4.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N3(H3A,H3B,H3C), N4(H4A,H4B,H4C), N2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.59754(4) 0.56729(2) 0.55982(4) 0.00545(11) Uani 1 1 d . . . . .
Mo4 Mo 0.19261(5) 0.54640(3) 0.27698(5) 0.00762(12) Uani 1 1 d D . . . .
Mo2 Mo 0.69161(5) 0.45815(3) 0.36930(4) 0.00733(12) Uani 1 1 d . . . . .
Mo3 Mo 0.45467(5) 0.53241(3) 0.19596(4) 0.00769(12) Uani 1 1 d . . . . .
Co1 Co 0.31975(10) 0.82000(6) 0.50625(10) 0.0081(2) Uani 1 1 d . . . . .
Na1 Na 0.7293(4) 0.7596(2) 0.5243(3) 0.0344(8) Uani 1 1 d . . . . .
O1 O 0.6673(4) 0.5409(2) 0.7255(4) 0.0065(8) Uani 1 1 d . . . . .
O7 O 0.5351(4) 0.5253(2) 0.3989(4) 0.0074(8) Uani 1 1 d . . . . .
O3 O 0.7233(4) 0.4811(2) 0.5446(4) 0.0084(9) Uani 1 1 d . . . . .
O6 O 0.5664(4) 0.4548(2) 0.2170(4) 0.0098(9) Uani 1 1 d . . . . .
O2 O 0.4631(4) 0.6119(2) 0.5744(4) 0.0093(9) Uani 1 1 d . . . . .
O8 O 0.5504(5) 0.5991(3) 0.1778(5) 0.0150(10) Uani 1 1 d . . . . .
O13 O 0.0684(5) 0.4673(3) 0.3160(5) 0.0161(10) Uani 1 1 d G . . . .
H13A H -0.003018 0.454984 0.270096 0.024 Uiso 1 1 d DG U . . .
H13B H 0.075754 0.442365 0.382710 0.024 Uiso 1 1 d DG U . . .
O12 O 0.1199(4) 0.5266(3) 0.1252(4) 0.0138(10) Uani 1 1 d . . . . .
O14 O 0.6938(5) 0.6310(3) 0.5305(4) 0.0139(10) Uani 1 1 d . . . . .
O9 O 0.3311(4) 0.5930(2) 0.2525(4) 0.0103(9) Uani 1 1 d . . . . .
O15 O 0.4930(4) 0.7963(3) 0.5475(5) 0.0146(10) Uani 1 1 d . . . . .
O11 O 0.1061(4) 0.6122(3) 0.3173(4) 0.0133(10) Uani 1 1 d . . . . .
O16 O 0.3180(5) 0.7882(3) 0.6694(4) 0.0144(10) Uani 1 1 d . . . . .
O10 O 0.3688(5) 0.5134(3) 0.0507(4) 0.0141(10) Uani 1 1 d . . . . .
O17 O 0.6333(5) 0.7472(3) 0.6989(5) 0.0174(11) Uani 1 1 d . . . . .
O4 O 0.7832(5) 0.5207(3) 0.3247(4) 0.0155(10) Uani 1 1 d . . . . .
O5 O 0.7725(5) 0.3819(3) 0.3696(5) 0.0165(10) Uani 1 1 d . . . . .
O21 O 0.6381(6) 0.7287(3) 0.3107(5) 0.0296(13) Uani 1 1 d . . . . .
H21A H 0.691564 0.737199 0.265240 0.044 Uiso 1 1 d R U . . .
H21B H 0.626686 0.683692 0.304904 0.044 Uiso 1 1 d R U . . .
O19 O 0.8082(6) 0.8548(3) 0.4312(6) 0.0305(10) Uani 1 1 d . . . . .
H19A H 0.860794 0.839745 0.389193 0.046 Uiso 1 1 d R U . . .
H19B H 0.852618 0.881039 0.488482 0.046 Uiso 1 1 d R U . . .
O23 O -0.0849(5) 0.4177(3) 0.1213(5) 0.0231(12) Uani 1 1 d G . . . .
H23A H -0.148610 0.390838 0.120793 0.035 Uiso 1 1 d G U . . .
H23B H -0.090194 0.427803 0.043889 0.035 Uiso 1 1 d G U . . .
N1 N 0.2825(6) 0.7251(3) 0.4461(6) 0.0159(12) Uani 1 1 d . . . . .
H1A H 0.224727 0.726301 0.373411 0.019 Uiso 1 1 calc R U . . .
H1B H 0.252250 0.700319 0.502712 0.019 Uiso 1 1 calc R U . . .
H1C H 0.353173 0.704586 0.433966 0.019 Uiso 1 1 calc R U . . .
O22 O 0.0524(6) 0.3933(3) 0.5132(5) 0.0267(13) Uani 1 1 d G . . . .
H22A H 0.109994 0.412714 0.569519 0.040 Uiso 1 1 d G U . . .
H22B H -0.012305 0.384672 0.543531 0.040 Uiso 1 1 d G U . . .
N3 N 0.1442(5) 0.8435(3) 0.4676(6) 0.0160(12) Uani 1 1 d . . . . .
H3A H 0.101173 0.810752 0.416002 0.019 Uiso 1 1 calc R U . . .
H3B H 0.133267 0.885951 0.430258 0.019 Uiso 1 1 calc R U . . .
H3C H 0.115930 0.844843 0.538560 0.019 Uiso 1 1 calc R U . . .
N4 N 0.3539(6) 0.9145(3) 0.5724(5) 0.0144(12) Uani 1 1 d . . . . .
H4A H 0.319063 0.946131 0.513729 0.017 Uiso 1 1 calc R U . . .
H4B H 0.437509 0.921470 0.594167 0.017 Uiso 1 1 calc R U . . .
H4C H 0.320827 0.919818 0.639953 0.017 Uiso 1 1 calc R U . . .
O18 O 0.4460(5) 0.7395(3) 0.8314(5) 0.0243(12) Uani 1 1 d . . . . .
N2 N 0.3378(6) 0.8497(3) 0.3448(5) 0.0150(12) Uani 1 1 d . . . . .
H2A H 0.325980 0.812597 0.292367 0.018 Uiso 1 1 calc R U . . .
H2B H 0.415483 0.867249 0.350605 0.018 Uiso 1 1 calc R U . . .
H2C H 0.280330 0.883125 0.315354 0.018 Uiso 1 1 calc R U . . .
C1 C 0.5283(7) 0.7697(3) 0.6549(6) 0.0131(13) Uani 1 1 d . . . . .
O20 O 0.9236(6) 0.7233(3) 0.6365(6) 0.0305(10) Uani 1 1 d . . . . .
H20A H 0.987543 0.762256 0.665889 0.046 Uiso 1 1 d DR U . . .
H20B H 0.977701 0.694074 0.589872 0.046 Uiso 1 1 d DR U . . .
C2 C 0.4252(7) 0.7645(4) 0.7270(6) 0.0151(14) 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 O1 1.898(4) . ?
Mo1 O7 1.941(4) . ?
Mo1 O7 2.411(5) 3_666 ?
Mo1 O3 2.189(4) . ?
Mo1 O2 1.751(5) . ?
Mo1 O14 1.698(5) . ?
Mo4 O1 2.283(4) 3_666 ?
Mo4 O3 2.060(4) 3_666 ?
Mo4 O13 2.153(5) . ?
Mo4 O12 1.740(5) . ?
Mo4 O9 1.842(5) . ?
Mo4 O11 1.703(5) . ?
Mo2 Mo3 3.2130(7) . ?
Mo2 O7 2.237(4) . ?
Mo2 O3 1.951(4) . ?
Mo2 O6 1.931(4) . ?
Mo2 O2 2.363(5) 3_666 ?
Mo2 O4 1.712(5) . ?
Mo2 O5 1.713(5) . ?
Mo3 O1 2.252(4) 3_666 ?
Mo3 O7 2.234(4) . ?
Mo3 O6 1.914(5) . ?
Mo3 O8 1.700(5) . ?
Mo3 O9 1.997(5) . ?
Mo3 O10 1.718(5) . ?
Co1 O15 1.918(5) . ?
Co1 O16 1.915(5) . ?
Co1 N1 1.951(6) . ?
Co1 N3 1.941(6) . ?
Co1 N4 1.962(6) . ?
Co1 N2 1.934(6) . ?
Na1 O14 2.501(6) . ?
Na1 O15 2.768(6) . ?
Na1 O17 2.420(7) . ?
Na1 O21 2.434(7) . ?
Na1 O19 2.359(7) . ?
Na1 C1 2.914(8) . ?
Na1 O20 2.331(7) . ?
O13 H13A 0.8700 . ?
O13 H13B 0.8700 . ?
O15 C1 1.276(9) . ?
O16 C2 1.296(9) . ?
O17 C1 1.231(9) . ?
O21 H21A 0.8733 . ?
O21 H21B 0.8729 . ?
O19 H19A 0.8711 . ?
O19 H19B 0.8717 . ?
O23 H23A 0.8699 . ?
O23 H23B 0.8702 . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
O22 H22A 0.8699 . ?
O22 H22B 0.8701 . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
O18 C2 1.228(9) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
C1 C2 1.533(10) . ?
O20 H20A 1.0294 . ?
O20 H20B 1.0386 . ?

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
O1 Mo1 O7 139.96(19) . . ?
O1 Mo1 O7 75.55(17) . 3_666 ?
O1 Mo1 O3 75.30(18) . . ?
O7 Mo1 O7 76.33(18) . 3_666 ?
O7 Mo1 O3 73.51(17) . . ?
O3 Mo1 O7 83.07(16) . 3_666 ?
O2 Mo1 O1 102.1(2) . . ?
O2 Mo1 O7 98.9(2) . . ?
O2 Mo1 O7 77.30(18) . 3_666 ?
O2 Mo1 O3 160.18(19) . . ?
O14 Mo1 O1 104.0(2) . . ?
O14 Mo1 O7 178.6(2) . 3_666 ?
O14 Mo1 O7 103.4(2) . . ?
O14 Mo1 O3 95.5(2) . . ?
O14 Mo1 O2 104.1(2) . . ?
O3 Mo4 O1 70.31(16) 3_666 3_666 ?
O3 Mo4 O13 78.24(19) 3_666 . ?
O13 Mo4 O1 87.03(18) . 3_666 ?
O12 Mo4 O1 89.7(2) . 3_666 ?
O12 Mo4 O3 152.5(2) . 3_666 ?
O12 Mo4 O13 82.2(2) . . ?
O12 Mo4 O9 100.5(2) . . ?
O9 Mo4 O1 76.61(18) . 3_666 ?
O9 Mo4 O3 93.19(19) . 3_666 ?
O9 Mo4 O13 163.4(2) . . ?
O11 Mo4 O1 165.5(2) . 3_666 ?
O11 Mo4 O3 95.5(2) . 3_666 ?
O11 Mo4 O13 92.9(2) . . ?
O11 Mo4 O12 104.7(2) . . ?
O11 Mo4 O9 102.2(2) . . ?
O7 Mo2 Mo3 44.02(11) . . ?
O7 Mo2 O2 70.29(16) . 3_666 ?
O3 Mo2 Mo3 116.01(13) . . ?
O3 Mo2 O7 72.27(17) . . ?
O3 Mo2 O2 81.00(17) . 3_666 ?
O6 Mo2 Mo3 33.16(14) . . ?
O6 Mo2 O7 73.93(17) . . ?
O6 Mo2 O3 144.65(19) . . ?
O6 Mo2 O2 78.20(18) . 3_666 ?
O2 Mo2 Mo3 82.64(11) 3_666 . ?
O4 Mo2 Mo3 88.24(17) . . ?
O4 Mo2 O7 99.4(2) . . ?
O4 Mo2 O3 98.3(2) . . ?
O4 Mo2 O6 97.0(2) . . ?
O4 Mo2 O2 169.4(2) . 3_666 ?
O4 Mo2 O5 105.0(2) . . ?
O5 Mo2 Mo3 137.20(17) . . ?
O5 Mo2 O7 155.6(2) . . ?
O5 Mo2 O3 102.3(2) . . ?
O5 Mo2 O6 104.1(2) . . ?
O5 Mo2 O2 85.4(2) . 3_666 ?
O1 Mo3 Mo2 88.13(11) 3_666 . ?
O7 Mo3 Mo2 44.08(11) . . ?
O7 Mo3 O1 73.06(16) . 3_666 ?
O6 Mo3 Mo2 33.49(13) . . ?
O6 Mo3 O1 83.74(18) . 3_666 ?
O6 Mo3 O7 74.30(17) . . ?
O6 Mo3 O9 151.76(19) . . ?
O8 Mo3 Mo2 87.78(17) . . ?
O8 Mo3 O1 163.1(2) . 3_666 ?
O8 Mo3 O7 92.7(2) . . ?
O8 Mo3 O6 101.5(2) . . ?
O8 Mo3 O9 94.8(2) . . ?
O8 Mo3 O10 106.0(2) . . ?
O9 Mo3 Mo2 126.23(13) . . ?
O9 Mo3 O1 74.53(18) . 3_666 ?
O9 Mo3 O7 82.16(18) . . ?
O10 Mo3 Mo2 132.26(17) . . ?
O10 Mo3 O1 88.8(2) . 3_666 ?
O10 Mo3 O7 161.1(2) . . ?
O10 Mo3 O6 98.9(2) . . ?
O10 Mo3 O9 98.5(2) . . ?
O15 Co1 N1 89.0(2) . . ?
O15 Co1 N3 178.9(3) . . ?
O15 Co1 N4 91.8(2) . . ?
O15 Co1 N2 89.3(2) . . ?
O16 Co1 O15 85.3(2) . . ?
O16 Co1 N1 88.9(2) . . ?
O16 Co1 N3 93.6(2) . . ?
O16 Co1 N4 89.0(2) . . ?
O16 Co1 N2 174.7(2) . . ?
N1 Co1 N4 177.6(3) . . ?
N3 Co1 N1 91.0(3) . . ?
N3 Co1 N4 88.1(3) . . ?
N2 Co1 N1 90.8(3) . . ?
N2 Co1 N3 91.8(3) . . ?
N2 Co1 N4 91.4(3) . . ?
O14 Na1 O15 95.3(2) . . ?
O14 Na1 C1 84.9(2) . . ?
O15 Na1 C1 25.79(17) . . ?
O17 Na1 O14 77.4(2) . . ?
O17 Na1 O15 50.26(17) . . ?
O17 Na1 O21 126.7(2) . . ?
O17 Na1 C1 24.50(19) . . ?
O21 Na1 O14 75.7(2) . . ?
O21 Na1 O15 87.7(2) . . ?
O21 Na1 C1 107.8(2) . . ?
O19 Na1 O14 148.4(3) . . ?
O19 Na1 O15 106.9(2) . . ?
O19 Na1 O17 134.2(3) . . ?
O19 Na1 O21 82.8(2) . . ?
O19 Na1 C1 124.2(3) . . ?
O20 Na1 O14 79.8(2) . . ?
O20 Na1 O15 143.0(2) . . ?
O20 Na1 O17 93.3(2) . . ?
O20 Na1 O21 125.4(3) . . ?
O20 Na1 O19 94.6(3) . . ?
O20 Na1 C1 117.7(2) . . ?
Mo1 O1 Mo4 108.2(2) . 3_666 ?
Mo1 O1 Mo3 113.2(2) . 3_666 ?
Mo3 O1 Mo4 90.63(16) 3_666 3_666 ?
Mo1 O7 Mo1 103.67(18) . 3_666 ?
Mo1 O7 Mo2 104.33(19) . . ?
Mo1 O7 Mo3 152.0(2) . . ?
Mo2 O7 Mo1 97.13(17) . 3_666 ?
Mo3 O7 Mo1 96.63(16) . 3_666 ?
Mo3 O7 Mo2 91.89(16) . . ?
Mo4 O3 Mo1 106.06(19) 3_666 . ?
Mo2 O3 Mo1 105.8(2) . . ?
Mo2 O3 Mo4 147.6(2) . 3_666 ?
Mo3 O6 Mo2 113.4(2) . . ?
Mo1 O2 Mo2 115.0(2) . 3_666 ?
Mo4 O13 H13A 127.4 . . ?
Mo4 O13 H13B 128.0 . . ?
H13A O13 H13B 104.5 . . ?
Mo1 O14 Na1 145.5(3) . . ?
Mo4 O9 Mo3 114.2(2) . . ?
Co1 O15 Na1 161.3(3) . . ?
C1 O15 Co1 113.5(5) . . ?
C1 O15 Na1 83.5(4) . . ?
C2 O16 Co1 112.2(5) . . ?
C1 O17 Na1 100.9(5) . . ?
Na1 O21 H21A 109.4 . . ?
Na1 O21 H21B 109.5 . . ?
H21A O21 H21B 104.3 . . ?
Na1 O19 H19A 109.5 . . ?
Na1 O19 H19B 109.3 . . ?
H19A O19 H19B 104.4 . . ?
H23A O23 H23B 104.5 . . ?
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 . . ?
H22A O22 H22B 109.5 . . ?
Co1 N3 H3A 109.5 . . ?
Co1 N3 H3B 109.5 . . ?
Co1 N3 H3C 109.5 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
Co1 N4 H4A 109.5 . . ?
Co1 N4 H4B 109.5 . . ?
Co1 N4 H4C 109.5 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
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 . . ?
O15 C1 Na1 70.7(4) . . ?
O15 C1 C2 114.0(6) . . ?
O17 C1 Na1 54.6(4) . . ?
O17 C1 O15 125.2(7) . . ?
O17 C1 C2 120.8(6) . . ?
C2 C1 Na1 172.3(5) . . ?
Na1 O20 H20A 115.9 . . ?
Na1 O20 H20B 117.2 . . ?
H20A O20 H20B 96.9 . . ?
O16 C2 C1 114.9(6) . . ?
O18 C2 O16 124.2(7) . . ?
O18 C2 C1 120.9(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O15 C1 Na1 171.9(4) . . . . ?
Co1 O15 C1 O17 176.0(6) . . . . ?
Co1 O15 C1 C2 -1.5(7) . . . . ?
Co1 O16 C2 O18 -177.8(6) . . . . ?
Co1 O16 C2 C1 2.2(7) . . . . ?
Na1 O15 C1 O17 4.1(7) . . . . ?
Na1 O15 C1 C2 -173.4(5) . . . . ?
Na1 O17 C1 O15 -4.7(8) . . . . ?
Na1 O17 C1 C2 172.6(5) . . . . ?
O1 Mo1 O2 Mo2 -67.7(2) . . . 3_666 ?
O1 Mo1 O14 Na1 -96.1(5) . . . . ?
O1 Mo4 O9 Mo3 17.2(2) 3_666 . . . ?
O7 Mo1 O1 Mo4 42.1(4) . . . 3_666 ?
O7 Mo1 O1 Mo4 88.8(2) 3_666 . . 3_666 ?
O7 Mo1 O1 Mo3 -56.7(4) . . . 3_666 ?
O7 Mo1 O1 Mo3 -10.04(18) 3_666 . . 3_666 ?
O7 Mo1 O2 Mo2 78.0(2) . . . 3_666 ?
O7 Mo1 O2 Mo2 4.25(19) 3_666 . . 3_666 ?
O7 Mo1 O14 Na1 113.4(5) . . . . ?
O3 Mo1 O1 Mo4 2.32(18) . . . 3_666 ?
O3 Mo1 O1 Mo3 -96.5(2) . . . 3_666 ?
O3 Mo1 O2 Mo2 12.4(7) . . . 3_666 ?
O3 Mo1 O14 Na1 -172.2(5) . . . . ?
O3 Mo4 O9 Mo3 86.1(2) 3_666 . . . ?
O2 Mo1 O1 Mo4 162.1(2) . . . 3_666 ?
O2 Mo1 O1 Mo3 63.3(2) . . . 3_666 ?
O2 Mo1 O14 Na1 10.5(5) . . . . ?
O13 Mo4 O9 Mo3 27.9(8) . . . . ?
O12 Mo4 O9 Mo3 -70.0(3) . . . . ?
O14 Mo1 O1 Mo4 -89.8(2) . . . 3_666 ?
O14 Mo1 O1 Mo3 171.4(2) . . . 3_666 ?
O14 Mo1 O2 Mo2 -175.7(2) . . . 3_666 ?
O15 C1 C2 O16 -0.5(9) . . . . ?
O15 C1 C2 O18 179.5(7) . . . . ?
O11 Mo4 O9 Mo3 -177.6(2) . . . . ?
O17 C1 C2 O16 -178.1(6) . . . . ?
O17 C1 C2 O18 1.9(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.260
_oxdiff_exptl_absorpt_empirical_full_min 0.536
####################################################################### 
# 
# 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_exp_7358
_database_code_depnum_ccdc_archive 'CCDC 2514654'
loop_
_audit_author_name
_audit_author_address
'Dino Kuzman'
;University of Zagreb
Croatia
;
_audit_update_record             
;
2025-12-10 deposited with the CCDC.	2026-01-20 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2025-06-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(H2 Mo4 O14), 2(C6 H24 Co N6), 6(H2 O), 2(Cl)'
_chemical_formula_sum            'C12 H64 Cl2 Co2 Mo8 N12 O34'
_chemical_formula_weight         1877.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co2 Mo8 C12 N12 O34'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4453(6)
_cell_length_b                   14.1720(7)
_cell_length_c                   15.4608(6)
_cell_angle_alpha                88.228(4)
_cell_angle_beta                 87.964(4)
_cell_angle_gamma                82.297(4)
_cell_volume                     2482.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5804
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      77.6550
_cell_measurement_theta_min      2.8670
_shelx_estimated_absorpt_T_max   0.803
_shelx_estimated_absorpt_T_min   0.460
_exptl_absorpt_coefficient_mu    23.007
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36477
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         82.381
_diffrn_reflns_theta_min         3.148
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     97.00 126.00   0.50    0.80    --  113.25  61.00   0.00   58
  2  ω    130.00 174.00   0.50    0.80    --  113.25  61.00   0.00   88
  3  ω    118.00 167.00   0.50    0.80    --  113.25  45.00  60.00   98
  4  ω     93.00 140.00   0.50    0.80    --  113.25  77.00 120.00   94
  5  ω    103.00 173.00   0.50    0.80    --  113.25  79.00  85.00  140
  6  ω    101.00 177.00   0.50    0.80    --  113.25  45.00  30.00  152
  7  ω    105.00 146.00   0.50    0.80    --  113.25  30.00 -60.00   82
  8  ω    102.00 173.00   0.50    0.80    --  113.25  45.00 -30.00  142
  9  ω    142.00 167.00   0.50    0.80    --  113.25  30.00 -90.00   50
 10  ω    127.00 178.00   0.50    0.80    --  113.25  45.00-120.00  102
 11  ω    103.00 142.00   0.50    0.80    --  113.25  30.00-150.00   78
 12  ω    101.00 139.00   0.50    0.80    --  113.25  15.00-180.00   76
 13  ω    141.00 166.00   0.50    0.80    --  113.25  15.00-180.00   50
 14  ω    103.00 137.00   0.50    0.80    --  113.25  30.00 -90.00   68
 15  ω    121.00 177.00   0.50    0.80    --  113.25  15.00 150.00  112
 16  ω     41.00  88.00   0.50    0.20    --   47.74-125.00 -60.00   94
 17  ω     43.00 111.00   0.50    0.80    --  113.25-125.00  30.00  136
 18  ω     65.00 111.00   0.50    0.80    --  113.25-125.00   0.00   92
 19  ω     43.00  68.00   0.50    0.80    --  113.25-125.00  90.00   50
 20  ω     79.00 111.00   0.50    0.80    --  113.25-125.00 120.00   64
 21  ω     77.00 107.00   0.50    0.80    --  113.25-125.00  90.00   60
 22  ω     61.00 111.00   0.50    0.80    --  113.25-125.00 -60.00  100
 23  ω     43.00 111.00   0.50    0.80    --  113.25-125.00 -90.00  136
 24  ω     69.00 106.00   0.50    0.80    --  113.25-125.00-180.00   74
 25  ω     84.00 109.00   0.50    0.80    --  113.25-113.00-165.97   50
 26  ω     73.00 111.00   0.50    0.80    --  113.25-125.00 -30.00   76
 27  ω     54.00 102.00   0.50    0.80    --  113.25 -95.00 -60.00   96
 28  ω     58.00 107.00   0.50    0.80    --  113.25-109.00  47.02   98
 29  ω     42.00  68.00   0.50    0.80    --  113.25 -95.00  90.00   52
 30  ω     42.00  75.00   0.50    0.80    --  113.25-125.00 150.00   66
 31  ω     70.00 109.00   0.50    0.80    --  113.25-114.00 134.17   78
 32  ω     67.00 102.00   0.50    0.80    --  113.25 -95.00 150.00   70
 33  ω     76.00 102.00   0.50    0.80    --  113.25 -95.00  90.00   52
 34  ω     42.00 103.00   0.50    0.80    --  113.25 -95.00-180.00  122
 35  ω     45.00  83.00   0.50    0.80    --  113.25 -95.00-150.00   76
 36  ω    111.00 137.00   0.50    0.80    --  113.25 -79.00 -38.00   52
 37  ω     43.00  69.00   0.50    0.80    --  113.25 -61.00-120.00   52
 38  ω     42.00  89.00   0.50    0.80    --  113.25 -77.00-150.00   94
 39  ω     43.00  70.00   0.50    0.80    --  113.25 -61.00 -90.00   54
 40  ω     57.00 100.00   0.50    0.80    --  113.25 -79.00 -38.00   86
 41  ω     57.00  82.00   0.50    0.80    --  113.25 -77.00 -30.00   50
 42  ω     46.00  71.00   0.50    0.80    --  113.25 -61.00   0.00   50
 43  ω     42.00  67.00   0.50    0.80    --  113.25 -61.00  60.00   50
 44  ω     44.00  70.00   0.50    0.80    --  113.25 -61.00  90.00   52
 45  ω     46.00  71.00   0.50    0.80    --  113.25 -61.00 120.00   50
 46  ω     -4.00  70.00   0.50    0.20    --   47.74 -79.00 -38.00  148
 47  ω    -11.00  40.00   0.50    0.20    --   47.74 -38.00   0.00  102
 48  ω    -17.00  12.00   0.50    0.20    --   47.74 -19.00  60.00   58
 49  ω    -60.00  14.00   0.50    0.20    --  -47.74  79.00  85.00  148
 50  ω    -91.00 -66.00   0.50    0.80    --  -91.75  79.00  85.00   50
 51  ω    -23.00  26.00   0.50    0.20    --  -47.74  19.00 -30.00   98
 52  ω    -51.00 -26.00   0.50    0.80    --  -91.75  45.00 -60.00   50
 53  ω    -50.00 -24.00   0.50    0.80    --  -91.75  45.00-150.00   52
 54  ω   -154.00-120.00   0.50    0.80    --  -91.75 -79.00 -38.00   68
 55  ω   -116.00 -88.00   0.50    0.20    --  -47.74 -77.00   0.00   56
 56  ω   -118.00 -89.00   0.50    0.20    --  -47.74 -77.00  30.00   58
 57  ω   -119.00 -88.00   0.50    0.20    --  -47.74 -77.00  60.00   62
 58  ω   -154.00-128.00   0.50    0.80    --  -91.75 -77.00  60.00   52
 59  ω   -112.00 -83.00   0.50    0.20    --  -47.74-125.00  30.00   58
 60  ω   -117.00 -80.00   0.50    0.20    --  -47.74-125.00  90.00   74
;
_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      -0.0682844000
_diffrn_orient_matrix_UB_12      -0.0252597000
_diffrn_orient_matrix_UB_13      -0.0782960000
_diffrn_orient_matrix_UB_21      0.1112818000
_diffrn_orient_matrix_UB_22      -0.0626337000
_diffrn_orient_matrix_UB_23      -0.0345478000
_diffrn_orient_matrix_UB_31      -0.0376996000
_diffrn_orient_matrix_UB_32      -0.0864887000
_diffrn_orient_matrix_UB_33      0.0512297000
_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                9589
_reflns_number_total             10433
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 41.123a 64-bit (release 20-01-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.456
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         10433
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0552P)²+16.8971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1118
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H14A-H15B
 2.1 with sigma of 0.00001
 Mo4-H14A \\sim Mo4-H14B
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(O31B) = Uanis(O31A)
Uanis(O32B) = Uanis(O32A)
Uanis(O33A) = Uanis(O33B)
Uanis(O34A) = Uanis(O34B)
3. Others
 Sof(O32A)=1-FVAR(1)
 Sof(O32B)=FVAR(1)
 Sof(O33B)=1-FVAR(2)
 Sof(O33A)=FVAR(2)
 Sof(O34B)=1-FVAR(3)
 Sof(O34A)=FVAR(3)
 Fixed Sof: O31B(0.5) O31A(0.5)
4.a Free rotating group:
 O14(H14A,H14B)
4.b Rotating group:
 O15(H15A,H15B)
4.c Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), N3(H3A,H3B), N8(H8A,H8B), N7(H7A,H7B), N5(H5A,H5B), N6(H6A,H6B),
 N9(H9A,H9B), N12(H12A,H12B), N10(H10A,H10B), N11(H11A,H11B), N1(H1A,H1B),
 N4(H4A,H4B), C7(H7C,H7D), C6(H6C,H6D), C5(H5C,H5D), C10(H10C,H10D), C2(H2C,
 H2D), C8(H8C,H8D), C11(H11C,H11D), C9(H9C,H9D), C1(H1C,H1D), C12(H12C,H12D),
 C4(H4C,H4D), C3(H3C,H3D)
;
_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 0.00665(4) 1.04574(3) 1.10082(3) 0.01376(10) Uani 1 1 d . . . . .
Mo8 Mo 0.49665(4) 0.47513(3) 0.39196(3) 0.01452(10) Uani 1 1 d . . . . .
Mo2 Mo -0.25236(4) 1.04901(3) 1.02021(3) 0.01623(10) Uani 1 1 d . . . . .
Mo3 Mo -0.16235(4) 0.82206(3) 1.04466(3) 0.01702(10) Uani 1 1 d . . . . .
Mo7 Mo 0.70603(4) 0.59151(3) 0.45541(3) 0.01809(10) Uani 1 1 d . . . . .
Mo6 Mo 0.46824(4) 0.74031(3) 0.48764(3) 0.01867(11) Uani 1 1 d . . . . .
Mo5 Mo 0.24976(4) 0.67443(3) 0.60556(3) 0.01878(11) Uani 1 1 d . . . . .
Mo4 Mo 0.09051(4) 0.72739(3) 0.95810(3) 0.02258(11) Uani 1 1 d D . . . .
Co1 Co 1.07594(8) 0.69465(6) 0.30178(6) 0.01628(19) Uani 1 1 d . . . . .
Co2 Co 0.38566(8) 0.16798(7) 0.22622(6) 0.01869(19) Uani 1 1 d . . . . .
O4 O -0.1371(3) 1.1327(3) 1.0382(3) 0.0177(8) Uani 1 1 d . . . . .
O24 O 0.5130(3) 0.5857(3) 0.4600(2) 0.0142(7) Uani 1 1 d . . . . .
O5 O -0.0823(3) 0.9578(3) 1.0466(2) 0.0140(7) Uani 1 1 d . . . . .
O25 O 0.6817(3) 0.4670(3) 0.4185(3) 0.0178(8) Uani 1 1 d . . . . .
O28 O 0.5531(3) 0.3434(3) 0.3846(3) 0.0184(8) Uani 1 1 d . . . . .
O2 O 0.0630(4) 1.1646(3) 1.0824(3) 0.0185(8) Uani 1 1 d . . . . .
O18 O 0.3070(4) 0.7112(3) 0.4924(3) 0.0216(8) Uani 1 1 d . . . . .
O8 O -0.2750(3) 0.9213(3) 0.9911(3) 0.0184(8) Uani 1 1 d . . . . .
O11 O -0.0046(4) 0.7588(3) 1.0637(3) 0.0202(8) Uani 1 1 d . . . . .
O20 O 0.6347(4) 0.7053(3) 0.5105(3) 0.0231(9) Uani 1 1 d . . . . .
O1 O 0.1405(4) 0.9711(3) 1.1106(2) 0.0190(8) Uani 1 1 d . . . . .
O15 O 0.23790(12) 0.61513(3) 0.73011(4) 0.0262(9) Uani 1 1 d . . . . .
H15A H 0.299339 0.572209 0.739142 0.039 Uiso 1 1 d R U . . .
H15B H 0.177712 0.582650 0.734642 0.039 Uiso 1 1 d DR U . . .
O14 O 0.15283(12) 0.74137(3) 0.83595(4) 0.0323(10) Uani 1 1 d G . . . .
H14A H 0.202327 0.700385 0.807852 0.048 Uiso 1 1 d DG U . . .
H14B H 0.155554 0.795020 0.807532 0.048 Uiso 1 1 d DG U . . .
O7 O -0.3160(4) 1.0527(3) 1.1228(3) 0.0230(8) Uani 1 1 d . . . . .
O26 O 0.5060(4) 0.5172(3) 0.2888(3) 0.0235(9) Uani 1 1 d . . . . .
O19 O 0.4522(4) 0.8442(3) 0.5447(3) 0.0260(9) Uani 1 1 d . . . . .
O27 O 0.3443(4) 0.4725(3) 0.4106(3) 0.0197(8) Uani 1 1 d . . . . .
O16 O 0.1101(4) 0.6651(3) 0.5750(3) 0.0274(9) Uani 1 1 d . . . . .
O6 O -0.3566(4) 1.1128(3) 0.9578(3) 0.0259(9) Uani 1 1 d . . . . .
O17 O 0.2412(4) 0.7814(3) 0.6562(3) 0.0273(9) Uani 1 1 d . . . . .
O9 O -0.2076(4) 0.8301(3) 1.1523(3) 0.0267(9) Uani 1 1 d . . . . .
O21 O 0.4735(5) 0.7743(3) 0.3812(3) 0.0325(10) Uani 1 1 d . . . . .
O22 O 0.7248(4) 0.6414(3) 0.3542(3) 0.0281(10) Uani 1 1 d . . . . .
O10 O -0.2279(4) 0.7309(3) 1.0066(3) 0.0290(10) Uani 1 1 d . . . . .
O3 O -0.0533(4) 1.0531(3) 1.2031(3) 0.0240(9) Uani 1 1 d . . . . .
O23 O 0.8454(4) 0.5748(3) 0.4949(3) 0.0283(10) Uani 1 1 d . . . . .
O13 O 0.2149(5) 0.6752(4) 1.0065(4) 0.0395(12) Uani 1 1 d . . . . .
O12 O 0.0197(5) 0.6336(4) 0.9279(4) 0.0416(13) Uani 1 1 d . . . . .
N2 N 1.0879(5) 0.7777(4) 0.3999(4) 0.0297(12) Uani 1 1 d . . . . .
H2A H 1.133475 0.745894 0.441321 0.036 Uiso 1 1 calc R U . . .
H2B H 1.121269 0.830001 0.381876 0.036 Uiso 1 1 calc R U . . .
N3 N 1.1196(5) 0.7935(4) 0.2200(4) 0.0276(11) Uani 1 1 d . . . . .
H3A H 1.095421 0.782685 0.166152 0.033 Uiso 1 1 calc R U . . .
H3B H 1.083582 0.851630 0.236492 0.033 Uiso 1 1 calc R U . . .
N8 N 0.4487(5) 0.1692(4) 0.1059(4) 0.0256(11) Uani 1 1 d . . . . .
H8A H 0.512044 0.123434 0.100169 0.031 Uiso 1 1 calc R U . . .
H8B H 0.392616 0.156132 0.069416 0.031 Uiso 1 1 calc R U . . .
N7 N 0.4485(5) 0.2893(4) 0.2336(4) 0.0322(12) Uani 1 1 d . . . . .
H7A H 0.388729 0.338420 0.229788 0.039 Uiso 1 1 calc R U . . .
H7B H 0.483000 0.292123 0.285367 0.039 Uiso 1 1 calc R U . . .
N5 N 1.0494(5) 0.6101(4) 0.2094(4) 0.0301(12) Uani 1 1 d . . . . .
H5A H 1.006560 0.643591 0.167371 0.036 Uiso 1 1 calc R U . . .
H5B H 1.119722 0.584467 0.185224 0.036 Uiso 1 1 calc R U . . .
N6 N 1.0479(5) 0.5873(4) 0.3814(4) 0.0297(12) Uani 1 1 d . . . . .
H6A H 1.107592 0.575631 0.419274 0.036 Uiso 1 1 calc R U . . .
H6B H 0.979182 0.602512 0.412363 0.036 Uiso 1 1 calc R U . . .
N9 N 0.5337(5) 0.1004(4) 0.2720(4) 0.0278(11) Uani 1 1 d . . . . .
H9A H 0.593759 0.102872 0.232188 0.033 Uiso 1 1 calc R U . . .
H9B H 0.552273 0.128577 0.320912 0.033 Uiso 1 1 calc R U . . .
N12 N 0.3131(5) 0.1788(4) 0.3439(4) 0.0290(12) Uani 1 1 d . . . . .
H12A H 0.293450 0.121357 0.362692 0.035 Uiso 1 1 calc R U . . .
H12B H 0.365389 0.196898 0.381013 0.035 Uiso 1 1 calc R U . . .
N10 N 0.3409(5) 0.0406(4) 0.2094(4) 0.0315(12) Uani 1 1 d . . . . .
H10A H 0.283667 0.028749 0.249145 0.038 Uiso 1 1 calc R U . . .
H10B H 0.312019 0.037536 0.155640 0.038 Uiso 1 1 calc R U . . .
N11 N 0.2323(5) 0.2320(4) 0.1882(4) 0.0262(11) Uani 1 1 d . . . . .
H11A H 0.239825 0.292194 0.168742 0.031 Uiso 1 1 calc R U . . .
H11B H 0.207336 0.199821 0.143798 0.031 Uiso 1 1 calc R U . . .
O29 O 0.4032(6) 0.2744(5) 0.7985(4) 0.0536(16) Uani 1 1 d . . . . .
N1 N 0.9095(5) 0.7490(4) 0.3026(4) 0.0283(11) Uani 1 1 d . . . . .
H1A H 0.888771 0.768324 0.247937 0.034 Uiso 1 1 calc R U . . .
H1B H 0.864177 0.703668 0.320769 0.034 Uiso 1 1 calc R U . . .
N4 N 1.2463(5) 0.6478(4) 0.3015(4) 0.0297(12) Uani 1 1 d . . . . .
H4A H 1.277282 0.662296 0.352095 0.036 Uiso 1 1 calc R U . . .
H4B H 1.257973 0.583416 0.296502 0.036 Uiso 1 1 calc R U . . .
O30 O 0.3108(7) 0.4604(6) 0.8338(6) 0.074(2) Uani 1 1 d . . . . .
C7 C 0.5368(6) 0.2980(5) 0.1618(5) 0.0315(14) Uani 1 1 d . . . . .
H7C H 0.612434 0.258175 0.174552 0.038 Uiso 1 1 calc R U . . .
H7D H 0.551395 0.364980 0.153293 0.038 Uiso 1 1 calc R U . . .
C6 C 1.0415(7) 0.5011(5) 0.3303(5) 0.0317(15) Uani 1 1 d . . . . .
H6C H 0.994471 0.457253 0.362867 0.038 Uiso 1 1 calc R U . . .
H6D H 1.121725 0.467185 0.319008 0.038 Uiso 1 1 calc R U . . .
C5 C 0.9843(6) 0.5326(5) 0.2462(5) 0.0339(15) Uani 1 1 d . . . . .
H5C H 0.990674 0.478937 0.206053 0.041 Uiso 1 1 calc R U . . .
H5D H 0.899820 0.556744 0.256298 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4472(6) -0.0316(5) 0.2197(5) 0.0340(15) Uani 1 1 d . . . . .
H10C H 0.495757 -0.035567 0.165298 0.041 Uiso 1 1 calc R U . . .
H10D H 0.423263 -0.095115 0.233417 0.041 Uiso 1 1 calc R U . . .
C2 C 0.9653(7) 0.8069(5) 0.4357(5) 0.0379(17) Uani 1 1 d . . . . .
H2C H 0.938141 0.754116 0.471107 0.045 Uiso 1 1 calc R U . . .
H2D H 0.963572 0.862831 0.472764 0.045 Uiso 1 1 calc R U . . .
C8 C 0.4844(6) 0.2639(5) 0.0825(5) 0.0287(13) Uani 1 1 d . . . . .
H8C H 0.415133 0.309056 0.064940 0.034 Uiso 1 1 calc R U . . .
H8D H 0.543276 0.258501 0.033781 0.034 Uiso 1 1 calc R U . . .
C11 C 0.1436(6) 0.2355(6) 0.2618(5) 0.0364(16) Uani 1 1 d . . . . .
H11C H 0.079212 0.288411 0.252170 0.044 Uiso 1 1 calc R U . . .
H11D H 0.109096 0.175114 0.266830 0.044 Uiso 1 1 calc R U . . .
C9 C 0.5167(7) -0.0014(5) 0.2920(5) 0.0353(15) Uani 1 1 d . . . . .
H9C H 0.593917 -0.041999 0.295217 0.042 Uiso 1 1 calc R U . . .
H9D H 0.473211 -0.006658 0.348064 0.042 Uiso 1 1 calc R U . . .
O34A O 0.0983(14) 0.9425(9) 0.5833(9) 0.052(3) Uani 0.66(2) 1 d . . P A 1
C1 C 0.8872(7) 0.8311(6) 0.3607(6) 0.0414(18) Uani 1 1 d . . . . .
H1C H 0.803397 0.841224 0.380513 0.050 Uiso 1 1 calc R U . . .
H1D H 0.906386 0.889843 0.330246 0.050 Uiso 1 1 calc R U . . .
C12 C 0.2059(7) 0.2505(6) 0.3419(5) 0.0362(16) Uani 1 1 d . . . . .
H12C H 0.154308 0.242212 0.393522 0.043 Uiso 1 1 calc R U . . .
H12D H 0.228054 0.315736 0.341376 0.043 Uiso 1 1 calc R U . . .
C4 C 1.3051(7) 0.6931(6) 0.2281(7) 0.050(2) Uani 1 1 d . . . . .
H4C H 1.390181 0.691248 0.238884 0.060 Uiso 1 1 calc R U . . .
H4D H 1.297232 0.658495 0.174407 0.060 Uiso 1 1 calc R U . . .
C3 C 1.2499(7) 0.7920(6) 0.2183(6) 0.047(2) Uani 1 1 d . . . . .
H3C H 1.276630 0.819953 0.162752 0.057 Uiso 1 1 calc R U . . .
H3D H 1.272717 0.830092 0.265980 0.057 Uiso 1 1 calc R U . . .
O32B O 0.1256(10) 0.4500(6) 0.9362(8) 0.055(3) Uani 0.694(16) 1 d . . P B 1
O31B O 0.5157(14) 0.4580(12) 0.9255(11) 0.069(3) Uani 0.5 1 d . . P C 1
O33A O 0.2825(12) 1.0062(9) 0.4868(9) 0.067(3) Uani 0.642(15) 1 d . . P D 1
O31A O 0.6588(14) 0.4806(12) 0.9951(10) 0.069(3) Uani 0.5 1 d . . P E -1
Cl1 Cl 1.26700(17) 0.45895(13) 0.16056(14) 0.0435(4) Uani 1 1 d . . . . .
Cl2 Cl 0.1620(3) -0.0179(3) 0.3571(3) 0.0944(11) Uani 1 1 d . . . . .
O32A O 0.164(2) 0.4657(15) 0.9846(18) 0.055(3) Uani 0.306(16) 1 d . . P B 2
O33B O 0.251(2) 0.9911(16) 0.5404(17) 0.067(3) Uani 0.358(15) 1 d . . P D 2
O34B O 0.050(3) 0.9285(19) 0.6074(18) 0.052(3) Uani 0.34(2) 1 d . . P A 2


_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 2.158(4) . ?
Mo1 O5 2.408(4) 2_577 ?
Mo1 O5 1.938(4) . ?
Mo1 O2 1.893(4) . ?
Mo1 O1 1.750(4) . ?
Mo1 O3 1.701(4) . ?
Mo8 O24 2.425(4) 2_666 ?
Mo8 O24 1.948(4) . ?
Mo8 O25 2.159(4) . ?
Mo8 O28 1.897(4) . ?
Mo8 O26 1.691(4) . ?
Mo8 O27 1.763(4) . ?
Mo2 O4 1.921(4) . ?
Mo2 O5 2.231(4) . ?
Mo2 O8 1.931(4) . ?
Mo2 O1 2.359(4) 2_577 ?
Mo2 O7 1.721(4) . ?
Mo2 O6 1.706(4) . ?
Mo3 O5 2.241(4) . ?
Mo3 O2 2.250(4) 2_577 ?
Mo3 O8 1.961(4) . ?
Mo3 O11 1.933(4) . ?
Mo3 O9 1.728(4) . ?
Mo3 O10 1.708(5) . ?
Mo7 O24 2.221(4) . ?
Mo7 O25 1.930(4) . ?
Mo7 O20 1.917(4) . ?
Mo7 O27 2.320(4) 2_666 ?
Mo7 O22 1.715(5) . ?
Mo7 O23 1.712(5) . ?
Mo6 O24 2.233(4) . ?
Mo6 O28 2.295(4) 2_666 ?
Mo6 O18 1.942(4) . ?
Mo6 O20 1.945(4) . ?
Mo6 O19 1.725(4) . ?
Mo6 O21 1.702(5) . ?
Mo5 O25 2.091(4) 2_666 ?
Mo5 O28 2.246(4) 2_666 ?
Mo5 O18 1.928(4) . ?
Mo5 O15 2.0844(8) . ?
Mo5 O16 1.706(5) . ?
Mo5 O17 1.717(4) . ?
Mo4 O4 2.124(4) 2_577 ?
Mo4 O2 2.263(4) 2_577 ?
Mo4 O11 1.959(4) . ?
Mo4 O14 2.0084 . ?
Mo4 O13 1.701(5) . ?
Mo4 O12 1.731(5) . ?
Co1 N2 1.969(6) . ?
Co1 N3 1.961(5) . ?
Co1 N5 1.950(6) . ?
Co1 N6 1.980(5) . ?
Co1 N1 1.957(6) . ?
Co1 N4 1.974(6) . ?
Co2 N8 1.971(6) . ?
Co2 N7 1.959(6) . ?
Co2 N9 1.974(6) . ?
Co2 N12 1.974(6) . ?
Co2 N10 1.969(6) . ?
Co2 N11 1.966(5) . ?
O15 H15A 0.8780 . ?
O15 H15B 0.8781 . ?
O14 H14A 0.8700 . ?
O14 H14B 0.8700 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C2 1.500(10) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C3 1.489(10) . ?
N8 H8A 0.9100 . ?
N8 H8B 0.9100 . ?
N8 C8 1.485(8) . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N7 C7 1.488(9) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 C5 1.495(9) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 C6 1.487(9) . ?
N9 H9A 0.9100 . ?
N9 H9B 0.9100 . ?
N9 C9 1.503(9) . ?
N12 H12A 0.9100 . ?
N12 H12B 0.9100 . ?
N12 C12 1.486(9) . ?
N10 H10A 0.9100 . ?
N10 H10B 0.9100 . ?
N10 C10 1.491(9) . ?
N11 H11A 0.9100 . ?
N11 H11B 0.9100 . ?
N11 C11 1.495(8) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C1 1.481(9) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C4 1.473(10) . ?
C7 H7C 0.9900 . ?
C7 H7D 0.9900 . ?
C7 C8 1.504(10) . ?
C6 H6C 0.9900 . ?
C6 H6D 0.9900 . ?
C6 C5 1.506(11) . ?
C5 H5C 0.9900 . ?
C5 H5D 0.9900 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C10 C9 1.500(11) . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C2 C1 1.492(12) . ?
C8 H8C 0.9900 . ?
C8 H8D 0.9900 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C11 C12 1.485(11) . ?
C9 H9C 0.9900 . ?
C9 H9D 0.9900 . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
C4 C3 1.463(12) . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Mo1 O5 80.10(14) . 2_577 ?
O5 Mo1 O4 74.09(15) . . ?
O5 Mo1 O5 76.37(15) . 2_577 ?
O2 Mo1 O4 76.44(16) . . ?
O2 Mo1 O5 75.59(15) . 2_577 ?
O2 Mo1 O5 142.13(17) . . ?
O1 Mo1 O4 158.29(17) . . ?
O1 Mo1 O5 98.64(18) . . ?
O1 Mo1 O5 78.29(15) . 2_577 ?
O1 Mo1 O2 100.02(18) . . ?
O3 Mo1 O4 96.59(19) . . ?
O3 Mo1 O5 176.65(18) . 2_577 ?
O3 Mo1 O5 103.26(18) . . ?
O3 Mo1 O2 103.26(19) . . ?
O3 Mo1 O1 105.0(2) . . ?
O24 Mo8 O24 76.74(15) . 2_666 ?
O24 Mo8 O25 73.62(15) . . ?
O25 Mo8 O24 82.16(14) . 2_666 ?
O28 Mo8 O24 141.18(17) . . ?
O28 Mo8 O24 75.45(15) . 2_666 ?
O28 Mo8 O25 76.22(16) . . ?
O26 Mo8 O24 103.15(19) . . ?
O26 Mo8 O24 178.97(18) . 2_666 ?
O26 Mo8 O25 96.82(18) . . ?
O26 Mo8 O28 104.18(19) . . ?
O26 Mo8 O27 103.6(2) . . ?
O27 Mo8 O24 98.35(17) . . ?
O27 Mo8 O24 77.37(16) . 2_666 ?
O27 Mo8 O25 159.29(17) . . ?
O27 Mo8 O28 101.38(18) . . ?
O4 Mo2 O5 72.73(15) . . ?
O4 Mo2 O8 144.76(16) . . ?
O4 Mo2 O1 80.05(16) . 2_577 ?
O5 Mo2 O1 71.21(14) . 2_577 ?
O8 Mo2 O5 74.05(15) . . ?
O8 Mo2 O1 78.50(15) . 2_577 ?
O7 Mo2 O4 97.66(19) . . ?
O7 Mo2 O5 99.94(17) . . ?
O7 Mo2 O8 99.27(19) . . ?
O7 Mo2 O1 171.15(18) . 2_577 ?
O6 Mo2 O4 105.7(2) . . ?
O6 Mo2 O5 155.99(18) . . ?
O6 Mo2 O8 99.9(2) . . ?
O6 Mo2 O1 84.85(18) . 2_577 ?
O6 Mo2 O7 104.0(2) . . ?
O5 Mo3 O2 72.88(14) . 2_577 ?
O8 Mo3 O5 73.28(15) . . ?
O8 Mo3 O2 82.52(16) . 2_577 ?
O11 Mo3 O5 85.72(16) . . ?
O11 Mo3 O2 74.59(16) . 2_577 ?
O11 Mo3 O8 152.69(16) . . ?
O9 Mo3 O5 92.57(18) . . ?
O9 Mo3 O2 163.42(19) . 2_577 ?
O9 Mo3 O8 101.2(2) . . ?
O9 Mo3 O11 96.9(2) . . ?
O10 Mo3 O5 160.13(19) . . ?
O10 Mo3 O2 90.78(19) . 2_577 ?
O10 Mo3 O8 93.8(2) . . ?
O10 Mo3 O11 101.1(2) . . ?
O10 Mo3 O9 105.0(2) . . ?
O24 Mo7 O27 71.94(14) . 2_666 ?
O25 Mo7 O24 72.53(15) . . ?
O25 Mo7 O27 81.74(16) . 2_666 ?
O20 Mo7 O24 73.66(16) . . ?
O20 Mo7 O25 145.22(17) . . ?
O20 Mo7 O27 80.32(17) . 2_666 ?
O22 Mo7 O24 100.98(19) . . ?
O22 Mo7 O25 97.05(19) . . ?
O22 Mo7 O20 97.1(2) . . ?
O22 Mo7 O27 172.88(19) . 2_666 ?
O23 Mo7 O24 155.34(19) . . ?
O23 Mo7 O25 104.2(2) . . ?
O23 Mo7 O20 103.0(2) . . ?
O23 Mo7 O27 83.40(19) . 2_666 ?
O23 Mo7 O22 103.7(2) . . ?
O24 Mo6 O28 72.49(14) . 2_666 ?
O18 Mo6 O24 83.77(16) . . ?
O18 Mo6 O28 73.93(16) . 2_666 ?
O18 Mo6 O20 150.58(17) . . ?
O20 Mo6 O24 72.88(15) . . ?
O20 Mo6 O28 82.00(16) . 2_666 ?
O19 Mo6 O24 159.25(19) . . ?
O19 Mo6 O28 89.18(18) . 2_666 ?
O19 Mo6 O18 100.8(2) . . ?
O19 Mo6 O20 95.5(2) . . ?
O21 Mo6 O24 93.51(19) . . ?
O21 Mo6 O28 164.0(2) . 2_666 ?
O21 Mo6 O18 97.3(2) . . ?
O21 Mo6 O20 101.6(2) . . ?
O21 Mo6 O19 105.8(2) . . ?
O25 Mo5 O28 70.66(15) 2_666 2_666 ?
O18 Mo5 O25 89.37(17) . 2_666 ?
O18 Mo5 O28 75.35(16) . 2_666 ?
O18 Mo5 O15 163.35(13) . . ?
O15 Mo5 O25 80.03(11) . 2_666 ?
O15 Mo5 O28 88.97(11) . 2_666 ?
O16 Mo5 O25 95.76(19) . 2_666 ?
O16 Mo5 O28 163.47(19) . 2_666 ?
O16 Mo5 O18 95.7(2) . . ?
O16 Mo5 O15 98.10(16) . . ?
O16 Mo5 O17 106.0(2) . . ?
O17 Mo5 O25 155.3(2) . 2_666 ?
O17 Mo5 O28 89.42(19) . 2_666 ?
O17 Mo5 O18 99.8(2) . . ?
O17 Mo5 O15 85.36(15) . . ?
O4 Mo4 O2 69.87(15) 2_577 2_577 ?
O11 Mo4 O4 86.29(16) . 2_577 ?
O11 Mo4 O2 73.81(15) . 2_577 ?
O11 Mo4 O14 158.45(12) . . ?
O14 Mo4 O4 80.31(11) . 2_577 ?
O14 Mo4 O2 85.70(10) . 2_577 ?
O13 Mo4 O4 94.4(2) . 2_577 ?
O13 Mo4 O2 162.2(2) . 2_577 ?
O13 Mo4 O11 97.6(2) . . ?
O13 Mo4 O14 100.22(19) . . ?
O13 Mo4 O12 105.0(3) . . ?
O12 Mo4 O4 159.6(2) . 2_577 ?
O12 Mo4 O2 91.7(2) . 2_577 ?
O12 Mo4 O11 97.3(2) . . ?
O12 Mo4 O14 89.84(19) . . ?
N2 Co1 N6 91.2(2) . . ?
N2 Co1 N4 92.2(3) . . ?
N3 Co1 N2 90.8(2) . . ?
N3 Co1 N6 174.1(2) . . ?
N3 Co1 N4 85.4(2) . . ?
N5 Co1 N2 174.5(3) . . ?
N5 Co1 N3 92.8(2) . . ?
N5 Co1 N6 85.6(2) . . ?
N5 Co1 N1 90.4(3) . . ?
N5 Co1 N4 92.2(3) . . ?
N1 Co1 N2 85.3(3) . . ?
N1 Co1 N3 92.1(2) . . ?
N1 Co1 N6 93.6(2) . . ?
N1 Co1 N4 176.5(2) . . ?
N4 Co1 N6 89.0(2) . . ?
N8 Co2 N9 93.5(2) . . ?
N8 Co2 N12 174.4(2) . . ?
N7 Co2 N8 84.6(2) . . ?
N7 Co2 N9 89.9(3) . . ?
N7 Co2 N12 92.4(3) . . ?
N7 Co2 N10 172.6(3) . . ?
N7 Co2 N11 92.0(2) . . ?
N12 Co2 N9 91.3(2) . . ?
N10 Co2 N8 89.5(2) . . ?
N10 Co2 N9 86.0(3) . . ?
N10 Co2 N12 93.9(2) . . ?
N11 Co2 N8 90.3(2) . . ?
N11 Co2 N9 175.8(2) . . ?
N11 Co2 N12 85.0(2) . . ?
N11 Co2 N10 92.5(2) . . ?
Mo2 O4 Mo1 105.52(17) . . ?
Mo2 O4 Mo4 150.0(2) . 2_577 ?
Mo4 O4 Mo1 103.66(17) 2_577 . ?
Mo8 O24 Mo8 103.26(15) . 2_666 ?
Mo8 O24 Mo7 103.56(16) . . ?
Mo8 O24 Mo6 151.2(2) . . ?
Mo7 O24 Mo8 95.81(14) . 2_666 ?
Mo7 O24 Mo6 93.57(14) . . ?
Mo6 O24 Mo8 97.73(14) . 2_666 ?
Mo1 O5 Mo1 103.63(15) . 2_577 ?
Mo1 O5 Mo2 102.23(16) . . ?
Mo1 O5 Mo3 152.4(2) . . ?
Mo2 O5 Mo1 96.44(14) . 2_577 ?
Mo2 O5 Mo3 93.54(14) . . ?
Mo3 O5 Mo1 96.78(14) . 2_577 ?
Mo7 O25 Mo8 106.51(17) . . ?
Mo7 O25 Mo5 149.1(2) . 2_666 ?
Mo5 O25 Mo8 104.35(17) 2_666 . ?
Mo8 O28 Mo6 113.37(18) . 2_666 ?
Mo8 O28 Mo5 107.95(18) . 2_666 ?
Mo5 O28 Mo6 91.84(15) 2_666 2_666 ?
Mo1 O2 Mo3 113.88(18) . 2_577 ?
Mo1 O2 Mo4 107.88(18) . 2_577 ?
Mo3 O2 Mo4 93.25(15) 2_577 2_577 ?
Mo5 O18 Mo6 114.9(2) . . ?
Mo2 O8 Mo3 113.67(19) . . ?
Mo3 O11 Mo4 114.9(2) . . ?
Mo7 O20 Mo6 114.4(2) . . ?
Mo1 O1 Mo2 113.98(18) . 2_577 ?
Mo5 O15 H15A 109.9 . . ?
Mo5 O15 H15B 109.9 . . ?
H15A O15 H15B 104.0 . . ?
Mo4 O14 H14A 127.0 . . ?
Mo4 O14 H14B 125.5 . . ?
H14A O14 H14B 104.5 . . ?
Mo8 O27 Mo7 114.66(19) . 2_666 ?
Co1 N2 H2A 110.2 . . ?
Co1 N2 H2B 110.2 . . ?
H2A N2 H2B 108.5 . . ?
C2 N2 Co1 107.5(4) . . ?
C2 N2 H2A 110.2 . . ?
C2 N2 H2B 110.2 . . ?
Co1 N3 H3A 109.8 . . ?
Co1 N3 H3B 109.8 . . ?
H3A N3 H3B 108.3 . . ?
C3 N3 Co1 109.2(4) . . ?
C3 N3 H3A 109.8 . . ?
C3 N3 H3B 109.8 . . ?
Co2 N8 H8A 109.6 . . ?
Co2 N8 H8B 109.6 . . ?
H8A N8 H8B 108.1 . . ?
C8 N8 Co2 110.2(4) . . ?
C8 N8 H8A 109.6 . . ?
C8 N8 H8B 109.6 . . ?
Co2 N7 H7A 109.8 . . ?
Co2 N7 H7B 109.8 . . ?
H7A N7 H7B 108.2 . . ?
C7 N7 Co2 109.5(4) . . ?
C7 N7 H7A 109.8 . . ?
C7 N7 H7B 109.8 . . ?
Co1 N5 H5A 109.9 . . ?
Co1 N5 H5B 109.9 . . ?
H5A N5 H5B 108.3 . . ?
C5 N5 Co1 109.1(4) . . ?
C5 N5 H5A 109.9 . . ?
C5 N5 H5B 109.9 . . ?
Co1 N6 H6A 109.8 . . ?
Co1 N6 H6B 109.8 . . ?
H6A N6 H6B 108.3 . . ?
C6 N6 Co1 109.3(4) . . ?
C6 N6 H6A 109.8 . . ?
C6 N6 H6B 109.8 . . ?
Co2 N9 H9A 110.0 . . ?
Co2 N9 H9B 110.0 . . ?
H9A N9 H9B 108.4 . . ?
C9 N9 Co2 108.5(4) . . ?
C9 N9 H9A 110.0 . . ?
C9 N9 H9B 110.0 . . ?
Co2 N12 H12A 109.9 . . ?
Co2 N12 H12B 109.9 . . ?
H12A N12 H12B 108.3 . . ?
C12 N12 Co2 109.1(4) . . ?
C12 N12 H12A 109.9 . . ?
C12 N12 H12B 109.9 . . ?
Co2 N10 H10A 109.9 . . ?
Co2 N10 H10B 109.9 . . ?
H10A N10 H10B 108.3 . . ?
C10 N10 Co2 108.7(4) . . ?
C10 N10 H10A 109.9 . . ?
C10 N10 H10B 109.9 . . ?
Co2 N11 H11A 109.7 . . ?
Co2 N11 H11B 109.7 . . ?
H11A N11 H11B 108.2 . . ?
C11 N11 Co2 110.0(4) . . ?
C11 N11 H11A 109.7 . . ?
C11 N11 H11B 109.7 . . ?
Co1 N1 H1A 109.5 . . ?
Co1 N1 H1B 109.5 . . ?
H1A N1 H1B 108.1 . . ?
C1 N1 Co1 110.8(4) . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
Co1 N4 H4A 109.9 . . ?
Co1 N4 H4B 109.9 . . ?
H4A N4 H4B 108.3 . . ?
C4 N4 Co1 108.9(4) . . ?
C4 N4 H4A 109.9 . . ?
C4 N4 H4B 109.9 . . ?
N7 C7 H7C 110.6 . . ?
N7 C7 H7D 110.6 . . ?
N7 C7 C8 105.8(5) . . ?
H7C C7 H7D 108.7 . . ?
C8 C7 H7C 110.6 . . ?
C8 C7 H7D 110.6 . . ?
N6 C6 H6C 110.1 . . ?
N6 C6 H6D 110.1 . . ?
N6 C6 C5 108.0(5) . . ?
H6C C6 H6D 108.4 . . ?
C5 C6 H6C 110.1 . . ?
C5 C6 H6D 110.1 . . ?
N5 C5 C6 105.9(6) . . ?
N5 C5 H5C 110.5 . . ?
N5 C5 H5D 110.5 . . ?
C6 C5 H5C 110.5 . . ?
C6 C5 H5D 110.5 . . ?
H5C C5 H5D 108.7 . . ?
N10 C10 H10C 110.1 . . ?
N10 C10 H10D 110.1 . . ?
N10 C10 C9 107.9(6) . . ?
H10C C10 H10D 108.4 . . ?
C9 C10 H10C 110.1 . . ?
C9 C10 H10D 110.1 . . ?
N2 C2 H2C 110.2 . . ?
N2 C2 H2D 110.2 . . ?
H2C C2 H2D 108.5 . . ?
C1 C2 N2 107.4(6) . . ?
C1 C2 H2C 110.2 . . ?
C1 C2 H2D 110.2 . . ?
N8 C8 C7 106.6(6) . . ?
N8 C8 H8C 110.4 . . ?
N8 C8 H8D 110.4 . . ?
C7 C8 H8C 110.4 . . ?
C7 C8 H8D 110.4 . . ?
H8C C8 H8D 108.6 . . ?
N11 C11 H11C 110.2 . . ?
N11 C11 H11D 110.2 . . ?
H11C C11 H11D 108.5 . . ?
C12 C11 N11 107.5(6) . . ?
C12 C11 H11C 110.2 . . ?
C12 C11 H11D 110.2 . . ?
N9 C9 H9C 110.4 . . ?
N9 C9 H9D 110.4 . . ?
C10 C9 N9 106.4(6) . . ?
C10 C9 H9C 110.4 . . ?
C10 C9 H9D 110.4 . . ?
H9C C9 H9D 108.6 . . ?
N1 C1 C2 106.2(6) . . ?
N1 C1 H1C 110.5 . . ?
N1 C1 H1D 110.5 . . ?
C2 C1 H1C 110.5 . . ?
C2 C1 H1D 110.5 . . ?
H1C C1 H1D 108.7 . . ?
N12 C12 H12C 110.3 . . ?
N12 C12 H12D 110.3 . . ?
C11 C12 N12 107.2(6) . . ?
C11 C12 H12C 110.3 . . ?
C11 C12 H12D 110.3 . . ?
H12C C12 H12D 108.5 . . ?
N4 C4 H4C 110.0 . . ?
N4 C4 H4D 110.0 . . ?
H4C C4 H4D 108.3 . . ?
C3 C4 N4 108.6(7) . . ?
C3 C4 H4C 110.0 . . ?
C3 C4 H4D 110.0 . . ?
N3 C3 H3C 110.0 . . ?
N3 C3 H3D 110.0 . . ?
C4 C3 N3 108.6(7) . . ?
C4 C3 H3C 110.0 . . ?
C4 C3 H3D 110.0 . . ?
H3C C3 H3D 108.3 . . ?

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
Co1 N2 C2 C1 -42.9(6) . . . . ?
Co1 N3 C3 C4 35.9(9) . . . . ?
Co1 N5 C5 C6 -43.1(6) . . . . ?
Co1 N6 C6 C5 -34.7(6) . . . . ?
Co1 N1 C1 C2 -36.4(7) . . . . ?
Co1 N4 C4 C3 37.8(9) . . . . ?
Co2 N8 C8 C7 37.4(6) . . . . ?
Co2 N7 C7 C8 43.0(6) . . . . ?
Co2 N9 C9 C10 40.3(6) . . . . ?
Co2 N12 C12 C11 41.1(7) . . . . ?
Co2 N10 C10 C9 38.7(7) . . . . ?
Co2 N11 C11 C12 36.3(7) . . . . ?
O4 Mo1 O2 Mo3 -90.7(2) . . . 2_577 ?
O4 Mo1 O2 Mo4 11.29(16) . . . 2_577 ?
O4 Mo1 O1 Mo2 8.0(6) . . . 2_577 ?
O24 Mo8 O28 Mo6 7.89(16) 2_666 . . 2_666 ?
O24 Mo8 O28 Mo6 53.4(3) . . . 2_666 ?
O24 Mo8 O28 Mo5 -92.28(17) 2_666 . . 2_666 ?
O24 Mo8 O28 Mo5 -46.8(3) . . . 2_666 ?
O24 Mo8 O27 Mo7 -78.0(2) . . . 2_666 ?
O24 Mo8 O27 Mo7 -3.73(17) 2_666 . . 2_666 ?
O5 Mo1 O2 Mo3 -7.64(17) 2_577 . . 2_577 ?
O5 Mo1 O2 Mo3 -51.0(3) . . . 2_577 ?
O5 Mo1 O2 Mo4 51.0(3) . . . 2_577 ?
O5 Mo1 O2 Mo4 94.36(18) 2_577 . . 2_577 ?
O5 Mo1 O1 Mo2 76.4(2) . . . 2_577 ?
O5 Mo1 O1 Mo2 2.33(17) 2_577 . . 2_577 ?
O25 Mo8 O28 Mo6 93.2(2) . . . 2_666 ?
O25 Mo8 O28 Mo5 -6.95(16) . . . 2_666 ?
O25 Mo8 O27 Mo7 -12.7(6) . . . 2_666 ?
O28 Mo8 O27 Mo7 68.4(2) . . . 2_666 ?
O2 Mo1 O1 Mo2 -70.5(2) . . . 2_577 ?
O1 Mo1 O2 Mo3 67.4(2) . . . 2_577 ?
O1 Mo1 O2 Mo4 169.39(18) . . . 2_577 ?
O26 Mo8 O28 Mo6 -173.1(2) . . . 2_666 ?
O26 Mo8 O28 Mo5 86.7(2) . . . 2_666 ?
O26 Mo8 O27 Mo7 176.2(2) . . . 2_666 ?
O27 Mo8 O28 Mo6 -65.7(2) . . . 2_666 ?
O27 Mo8 O28 Mo5 -165.87(18) . . . 2_666 ?
O3 Mo1 O2 Mo3 175.6(2) . . . 2_577 ?
O3 Mo1 O2 Mo4 -82.4(2) . . . 2_577 ?
O3 Mo1 O1 Mo2 -177.3(2) . . . 2_577 ?
N2 C2 C1 N1 51.4(8) . . . . ?
N7 C7 C8 N8 -51.6(7) . . . . ?
N6 C6 C5 N5 50.5(7) . . . . ?
N10 C10 C9 N9 -51.6(7) . . . . ?
N11 C11 C12 N12 -50.1(8) . . . . ?
N4 C4 C3 N3 -48.3(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.794
_oxdiff_exptl_absorpt_empirical_full_min 0.685
_vrf_PLAT306_exp_7358            
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O29 Check 
RESPONSE: There are 6 water molecules per formula unit, some of them
disordered, interconnected by a network of hydrogen bonds. However,
the hydrogen atoms on some of the water molecules could neither be 
located from the electron difference map, nor could their location be
unequivocally deduced on the basis of hydrogen bond network. Therfore 
they have been left out of the model.
;
_vrf_PLAT420_exp_7358            
;
PROBLEM: D-H Bond Without Acceptor  O15      --H15B     .     Please Check 
RESPONSE: See above.
;
# start Validation Reply Form
_vrf_PLAT430_exp_7358            
;
PROBLEM: Short Inter D...A Contact  O13      ..O31A     .       2.47 Ang.  
RESPONSE: See below.
;
####################################################################### 
# 
# 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_exp_7135
_database_code_depnum_ccdc_archive 'CCDC 2514652'
loop_
_audit_author_name
_audit_author_address
'Dino Kuzman'
;University of Zagreb
Croatia
;
_audit_update_record             
;
2025-12-10 deposited with the CCDC.	2026-01-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT242_exp_7135            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        O13 Check 
RESPONSE: This is due to the highly disordered neighboring sodium atom 
this oxygen atom is coordinated to. 
;
_vrf_PLAT306_exp_7135            
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O50 Check 
RESPONSE: There are more than 10 water molecules in the unit cell obviously 
interconnected by a network of hydrogen bonds, However, the hydrogen atoms
on some of the water molecules could neither be located from the
electron difference map, nor could their locations be unequivocally deduced 
on the basis of hydrogen bond network. Therefore they have been left out of
the model.
;
_vrf_PLAT420_exp_7135            
;
PROBLEM: D-H Bond Without Acceptor  O34      --H34            Please Check 
RESPONSE: See above.
;
_vrf_PLAT430_exp_7135            
;
PROBLEM: Short Inter D...A Contact  O5       ..O52              2.84 Ang.  
RESPONSE: See above.
;
_vrf_PLAT973_exp_7135            
;
PROBLEM: Check Calcd Positive Resid. Density on       Mo6       1.60 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             2025-07-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C13 H36.5 Co2 Ge Mo6 N8 Na4 O46.75, C2 H12 Co N4 O4, 3(H2O)'
_chemical_formula_sum            'C15 H54.5 Co3 Ge Mo6 N12 Na4 O53.75'
_chemical_formula_weight         2180.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ge Mo6 C15 Na4 N12 O53.75'
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'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4262(2)
_cell_length_b                   14.6913(3)
_cell_length_c                   20.8988(5)
_cell_angle_alpha                106.021(2)
_cell_angle_beta                 101.646(2)
_cell_angle_gamma                91.277(2)
_cell_volume                     3003.13(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16942
_cell_measurement_temperature    186.8(3)
_cell_measurement_theta_max      77.9220
_cell_measurement_theta_min      3.1340
_cell_oxdiff_angle_alpha         106.0207(18)
_cell_oxdiff_angle_beta          101.6460(19)
_cell_oxdiff_angle_gamma         91.2767(17)
_cell_oxdiff_length_a            10.4262(2)
_cell_oxdiff_length_b            14.6913(3)
_cell_oxdiff_length_c            20.8988(5)
_cell_oxdiff_measurement_reflns_used 16942
_cell_oxdiff_volume              3003.15(11)
_shelx_estimated_absorpt_T_max   0.711
_shelx_estimated_absorpt_T_min   0.138
_exptl_absorpt_coefficient_mu    18.270
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.166
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             2104
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 0 1 0.1083
2 0 -1 0.0741
0 1 1 0.0469
0 -1 -1 0.0010
0 3 -5 0.0101
0 -3 5 0.0121

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
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
-2.0016 -0.0012 1.0011 -0.0123 0.2957 0.0092
2.0016 0.0012 -1.0011 0.0123 -0.2957 -0.0092
-0.0009 1.0000 1.0005 -0.1244 0.0002 -0.0872
0.0009 -1.0000 -1.0005 0.1244 -0.0002 0.0872
-0.0004 3.0013 -5.0067 -0.2489 -0.0416 0.3535
0.0004 -3.0013 5.0067 0.2489 0.0416 -0.3535

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46687
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         81.033
_diffrn_reflns_theta_min         3.140
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      186.8(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -80.00   0.50    0.60    --  -47.74 -16.00  75.00   72
  2  ω     34.00  65.00   0.50    0.60    --   47.74  16.00-115.00   62
  3  ω    -27.00  23.00   0.50    0.60    --   47.74 -16.00  75.00  100
  4  ω     78.00 104.00   0.50    0.60    --   47.74  16.00-115.00   52
  5  ω   -126.00 -92.00   0.50    2.40    --  -91.75 -16.00  75.00   68
  6  ω    102.00 149.00   0.50    2.40    --  113.25  16.00-115.00   94
  7  ω    -24.00  21.00   0.50    0.60    --  -47.74  16.00-115.00   90
  8  ω    -71.00 -36.00   0.50    0.60    --  -47.74 -16.00  75.00   70
  9  ω    -86.00 -53.00   0.50    0.60    --  -47.74 125.00 120.00   66
 10  ω    -38.00  25.00   0.50    0.60    --  -47.74  38.00 -90.00  126
 11  ω    -44.00 -14.00   0.50    0.60    --  -47.74 125.00 120.00   60
 12  ω   -118.00 -88.00   0.50    0.60    --  -47.74 -77.00 150.00   60
 13  ω   -119.00 -88.00   0.50    0.60    --  -47.74 -77.00  30.00   62
 14  ω     91.00 120.00   0.50    0.60    --   47.74  77.00  30.00   58
 15  ω     -1.00  65.00   0.50    0.60    --   47.74 -99.00 120.00  132
 16  ω     63.00  89.00   0.50    0.60    --   47.74-125.00 120.00   52
 17  ω    -48.00 -23.00   0.50    2.40    --  -91.75  45.00-120.00   50
 18  ω    -83.00 -27.00   0.50    2.40    --  -91.75 125.00 -60.00  112
 19  ω    -51.00 -21.00   0.50    2.40    --  -91.75  45.00 120.00   60
 20  ω    -49.00 -23.00   0.50    2.40    --  -91.75  45.00-150.00   52
 21  ω    103.00 147.00   0.50    2.40    --  113.25  15.00  60.00   88
 22  ω     44.00  88.00   0.50    2.40    --  113.25 -77.00-180.00   88
 23  ω     45.00  71.00   0.50    2.40    --  113.25 -61.00-150.00   52
 24  ω     45.00  71.00   0.50    2.40    --  113.25 -61.00  30.00   52
 25  ω    109.00 152.00   0.50    2.40    --  113.25  45.00 -30.00   86
 26  ω     79.00 110.00   0.50    2.40    --  113.25-125.00 120.00   62
 27  ω    105.00 175.00   0.50    2.40    --  113.25  15.00 -60.00  140
 28  ω     44.00  73.00   0.50    2.40    --  113.25-125.00 120.00   58
 29  ω    108.00 158.00   0.50    2.40    --  113.25  30.00  60.00  100
 30  ω     53.00  98.00   0.50    2.40    --  113.25 -95.00  30.00   90
 31  ω    101.00 178.00   0.50    2.40    --  113.25  45.00 120.00  154
 32  ω     75.00 100.00   0.50    2.40    --  113.25 -95.00  60.00   50
 33  ω     42.00  74.00   0.50    2.40    --  113.25 -95.00-120.00   64
 34  ω     79.00 105.00   0.50    2.40    --  113.25 -95.00-120.00   52
 35  ω     61.00 104.00   0.50    2.40    --  113.25 -95.00 150.00   86
 36  ω     43.00  92.00   0.50    2.40    --  113.25 -77.00 120.00   98
 37  ω     44.00  96.00   0.50    2.40    --  113.25-125.00   0.00  104
 38  ω    101.00 154.00   0.50    2.40    --  113.25  45.00-180.00  106
 39  ω     72.00 105.00   0.50    2.40    --  113.25-125.00  90.00   66
 40  ω     73.00 100.00   0.50    2.40    --  113.25 -95.00 -90.00   54
 41  ω     42.00  68.00   0.50    2.40    --  113.25 -77.00   0.00   52
 42  ω     46.00 107.00   0.50    2.40    --  113.25-125.00 150.00  122
 43  ω     43.00  71.00   0.50    2.40    --  113.25 -95.00 -90.00   56
 44  ω    102.00 162.00   0.50    2.40    --  113.25  15.00  30.00  120
 45  ω     81.00 111.00   0.50    2.40    --  113.25-125.00-180.00   60
 46  ω    104.00 178.00   0.50    2.40    --  113.25  15.00 -90.00  148
 47  ω     52.00  78.00   0.50    2.40    --  113.25-134.00  28.17   52
 48  ω     81.00 118.00   0.50    2.40    --  113.25-134.00  28.17   74
 49  ω    119.00 172.00   0.50    2.40    --  113.25  45.00 150.00  106
 50  ω    134.00 161.00   0.50    2.40    --  113.25 125.00  30.00   54
 51  ω     66.00 111.00   0.50    2.40    --  113.25-125.00-120.00   90
 52  ω     48.00 102.00   0.50    2.40    --  113.25-125.00 -30.00  108
 53  ω     44.00  69.00   0.50    2.40    --  113.25-125.00-180.00   50
 54  ω     79.00 105.00   0.50    2.40    --  113.25 -95.00   0.00   52
 55  ω     51.00 109.00   0.50    2.40    --  113.25-125.00  30.00  116
 56  ω     80.00 111.00   0.50    2.40    --  113.25-125.00 -90.00   62
 57  ω    126.00 167.00   0.50    2.40    --  113.25 125.00  60.00   82
 58  ω     44.00  71.00   0.50    2.40    --  113.25 -95.00  60.00   54
 59  ω     49.00 108.00   0.50    2.40    --  113.25-108.00 110.20  118
 60  ω     42.00 106.00   0.50    2.40    --  113.25 -95.00-180.00  128
;
_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      -0.0015832000
_diffrn_orient_matrix_UB_12      -0.1088582000
_diffrn_orient_matrix_UB_13      -0.0155522000
_diffrn_orient_matrix_UB_21      -0.1451290000
_diffrn_orient_matrix_UB_22      -0.0051946000
_diffrn_orient_matrix_UB_23      0.0052144000
_diffrn_orient_matrix_UB_31      -0.0430392000
_diffrn_orient_matrix_UB_32      -0.0103818000
_diffrn_orient_matrix_UB_33      -0.0768251000
_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                10345
_reflns_number_total             12727
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.105a 64-bit (release 11-01-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.663
_refine_diff_density_min         -2.045
_refine_diff_density_rms         0.247
_refine_ls_extinction_coef       0.00114(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     882
_refine_ls_number_reflns         12727
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0723
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1338P)²+10.2965P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.2056
_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) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Na3A) = Uanis(Na3B)
Uanis(O54C) = Uanis(O54A) = Uanis(O54B)
3. Others
 Sof(Na3A)=1-FVAR(1)
 Sof(Na3B)=FVAR(1)
 Fixed Sof: Na4B(0.5) O54A(0.25) O54B(0.25) O54C(0.25)
4.a Tetrahedral OH refined with riding coordinates:
 O26(H26), O30(H30), O34(H34)
4.b Idealised Me refined as rotating group:
 N9(H9A,H9B,H9C), N10(H10A,H10B,H10C), N3(H3A,H3B,H3C), N4(H4A,H4B,H4C),
 N11(H11A,H11B,H11C), N12(H12A,H12B,H12C), N1(H1A,H1B,H1C), N2(H2A,H2B,H2C),
 N6(H6A,H6B,H6C), N5(H5A,H5B,H5C), N7(H7A,H7B,H7C), N8(H8A,H8B,H8C)
;
_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
Mo1 Mo 0.33407(7) 0.57067(4) 0.10999(3) 0.02855(17) Uani 1 1 d . . . . .
Mo2 Mo 0.38747(7) 0.81510(4) 0.21061(3) 0.03059(18) Uani 1 1 d . . . . .
Mo4 Mo 0.05211(7) 0.72907(5) 0.38659(3) 0.03120(18) Uani 1 1 d . . . . .
Mo5 Mo -0.00629(7) 0.50042(5) 0.29117(4) 0.03257(18) Uani 1 1 d . . . . .
Mo3 Mo 0.26538(7) 0.88751(5) 0.34574(3) 0.03169(18) Uani 1 1 d . . . . .
Mo6 Mo 0.14906(7) 0.41916(5) 0.15028(4) 0.03216(18) Uani 1 1 d . . . . .
Ge1 Ge 0.25707(8) 0.63911(6) 0.27272(4) 0.0244(2) Uani 1 1 d . . . . .
Co1 Co -0.19250(13) 0.71562(10) 0.13466(7) 0.0321(3) Uani 1 1 d . . . . .
Co3 Co 0.20151(14) -0.16161(10) -0.03928(7) 0.0328(3) Uani 1 1 d . . . . .
Co2 Co 0.76041(19) 0.83057(13) 0.72754(10) 0.0519(4) Uani 1 1 d . . . . .
O2 O 0.2310(5) 0.5657(4) 0.1898(3) 0.0270(11) Uani 1 1 d . . . . .
O5 O 0.2537(6) 0.4386(4) 0.0843(3) 0.0309(12) Uani 1 1 d . . . . .
O24 O 0.3597(5) 0.4075(4) 0.2092(3) 0.0287(11) Uani 1 1 d . . . . .
O3 O 0.2798(5) 0.7561(4) 0.2705(3) 0.0284(11) Uani 1 1 d . . . . .
O8 O 0.4213(6) 0.6847(4) 0.1731(3) 0.0341(12) Uani 1 1 d . . . . .
O4 O 0.1126(6) 0.6294(4) 0.3016(3) 0.0299(11) Uani 1 1 d . . . . .
O11 O 0.3654(6) 0.9220(4) 0.2844(3) 0.0347(13) Uani 1 1 d . . . . .
O20 O 0.1128(6) 0.4363(4) 0.2390(3) 0.0337(12) Uani 1 1 d . . . . .
O1 O 0.3919(6) 0.6036(5) 0.3215(3) 0.0374(13) Uani 1 1 d . . . . .
O31 O 0.2034(6) 0.6506(4) 0.4430(3) 0.0369(13) Uani 1 1 d . . . . .
O18 O -0.1217(6) 0.5173(5) 0.2258(3) 0.0373(13) Uani 1 1 d . . . . .
O32 O 0.1614(6) 0.4989(4) 0.3774(3) 0.0359(13) Uani 1 1 d . . . . .
O23 O 0.4842(6) 0.5064(4) 0.1775(3) 0.0327(12) Uani 1 1 d . . . . .
O12 O 0.1137(7) 0.9077(5) 0.3059(4) 0.0419(14) Uani 1 1 d . . . . .
O17 O -0.0535(6) 0.6060(4) 0.3655(3) 0.0345(12) Uani 1 1 d . . . . .
O9 O 0.2493(7) 0.8188(5) 0.1505(3) 0.0400(14) Uani 1 1 d . . . . .
O21 O 0.0012(6) 0.4445(5) 0.1098(3) 0.0398(14) Uani 1 1 d . . . . .
Na1 Na -0.1037(7) 0.9398(5) 0.3189(4) 0.0901(19) Uani 1 1 d . . . . .
O27 O 0.5550(6) 0.7943(5) 0.2954(3) 0.0402(14) Uani 1 1 d . . . . .
Na2 Na 1.2779(7) 0.8623(5) 0.7054(4) 0.0884(18) Uani 1 1 d . . . . .
O22 O 0.1400(6) 0.2981(4) 0.1228(3) 0.0372(13) Uani 1 1 d . . . . .
O36 O -0.1794(7) 0.8441(5) 0.1913(4) 0.0438(15) Uani 1 1 d . . . . .
O14 O 0.2073(6) 0.8031(4) 0.3927(3) 0.0342(12) Uani 1 1 d . . . . .
O7 O 0.4428(7) 0.5501(5) 0.0569(3) 0.0424(15) Uani 1 1 d . . . . .
O35 O -0.1250(6) 0.7672(5) 0.0724(3) 0.0392(14) Uani 1 1 d . . . . .
O15 O -0.0577(7) 0.7757(5) 0.3337(4) 0.0427(15) Uani 1 1 d . . . . .
O44 O 0.3018(7) -0.0862(5) -0.0765(4) 0.0431(15) Uani 1 1 d . . . . .
O43 O 0.2227(7) -0.0504(5) 0.0375(4) 0.0434(15) Uani 1 1 d . . . . .
O28 O 0.4664(7) 0.8409(6) 0.3887(4) 0.0458(16) Uani 1 1 d . . . . .
O13 O 0.3134(8) 0.9885(5) 0.4127(4) 0.0486(16) Uani 1 1 d . . . . .
O6 O 0.2074(7) 0.6150(5) 0.0665(3) 0.0451(16) Uani 1 1 d . . . . .
O10 O 0.5084(7) 0.8696(5) 0.1859(4) 0.0479(17) Uani 1 1 d . . . . .
O52 O 0.3907(8) 0.2722(6) 0.0563(4) 0.0556(19) Uani 1 1 d . . . . .
O16 O 0.0167(7) 0.7759(5) 0.4652(4) 0.0442(15) Uani 1 1 d . . . . .
O25 O 0.6273(8) 0.2943(5) 0.3000(4) 0.0523(18) Uani 1 1 d . . . . .
O19 O -0.0785(7) 0.4102(5) 0.3128(4) 0.0455(16) Uani 1 1 d . . . . .
O33 O 0.4768(8) 0.6640(6) 0.5560(4) 0.0521(18) Uani 1 1 d . . . . .
O37 O -0.0681(8) 0.9082(6) 0.0607(5) 0.061(2) Uani 1 1 d . . . . .
O53 O 0.3625(8) 0.5880(7) -0.0719(5) 0.061(2) Uani 1 1 d . . . . .
N9 N 0.0399(8) -0.1151(6) -0.0786(4) 0.0423(18) Uani 1 1 d . . . . .
H9A H 0.002705 -0.156841 -0.119724 0.051 Uiso 1 1 calc R U . . .
H9B H 0.058366 -0.057431 -0.084466 0.051 Uiso 1 1 calc R U . . .
H9C H -0.016828 -0.109215 -0.050174 0.051 Uiso 1 1 calc R U . . .
O26 O 0.5899(9) 0.2789(6) 0.1905(4) 0.060(2) Uani 1 1 d . . . . .
H26 H 0.589804 0.221905 0.190873 0.090 Uiso 1 1 calc R U . . .
N10 N 0.1029(8) -0.2357(6) 0.0011(4) 0.0385(16) Uani 1 1 d . . . . .
H10A H 0.121947 -0.297438 -0.011485 0.046 Uiso 1 1 calc R U . . .
H10B H 0.015328 -0.232168 -0.013608 0.046 Uiso 1 1 calc R U . . .
H10C H 0.125078 -0.212357 0.047332 0.046 Uiso 1 1 calc R U . . .
O39 O 0.9279(8) 0.7993(6) 0.7718(4) 0.0566(19) Uani 1 1 d . . . . .
N3 N -0.1967(9) 0.5885(6) 0.0729(4) 0.0437(18) Uani 1 1 d . . . . .
H3A H -0.250339 0.547741 0.083380 0.052 Uiso 1 1 calc R U . . .
H3B H -0.114062 0.568808 0.077181 0.052 Uiso 1 1 calc R U . . .
H3C H -0.227549 0.589720 0.029169 0.052 Uiso 1 1 calc R U . . .
O46 O 0.3966(8) 0.0618(6) -0.0503(5) 0.060(2) Uani 1 1 d . . . . .
N4 N -0.3703(7) 0.7303(6) 0.0888(4) 0.0414(18) Uani 1 1 d . . . . .
H4A H -0.380118 0.704845 0.042984 0.050 Uiso 1 1 calc R U . . .
H4B H -0.383946 0.793109 0.098160 0.050 Uiso 1 1 calc R U . . .
H4C H -0.429586 0.699709 0.103891 0.050 Uiso 1 1 calc R U . . .
N11 N 0.3636(8) -0.2005(7) 0.0070(5) 0.048(2) Uani 1 1 d . . . . .
H11A H 0.368103 -0.263978 -0.011126 0.057 Uiso 1 1 calc R U . . .
H11B H 0.364513 -0.187871 0.052203 0.057 Uiso 1 1 calc R U . . .
H11C H 0.433765 -0.167963 0.001351 0.057 Uiso 1 1 calc R U . . .
O30 O 0.5438(9) 0.6840(7) 0.4509(4) 0.064(2) Uani 1 1 d . . . . .
H30 H 0.566646 0.650238 0.477076 0.096 Uiso 1 1 calc R U . . .
N12 N 0.1862(8) -0.2695(6) -0.1200(4) 0.0417(17) Uani 1 1 d . . . . .
H12A H 0.101914 -0.279022 -0.144555 0.050 Uiso 1 1 calc R U . . .
H12B H 0.208434 -0.322424 -0.107119 0.050 Uiso 1 1 calc R U . . .
H12C H 0.241082 -0.257616 -0.146028 0.050 Uiso 1 1 calc R U . . .
O40 O 0.8560(8) 0.8720(6) 0.6708(5) 0.0571(19) Uani 1 1 d . . . . .
O34 O 0.3222(9) 0.5850(6) 0.5840(4) 0.060(2) Uani 1 1 d . . . . .
H34 H 0.365944 0.554264 0.607987 0.089 Uiso 1 1 calc R U . . .
N1 N -0.2658(8) 0.6740(6) 0.2025(4) 0.0421(18) Uani 1 1 d . . . . .
H1A H -0.283989 0.609859 0.187969 0.050 Uiso 1 1 calc R U . . .
H1B H -0.340953 0.702669 0.207963 0.050 Uiso 1 1 calc R U . . .
H1C H -0.206377 0.690356 0.243049 0.050 Uiso 1 1 calc R U . . .
N2 N -0.0120(8) 0.7047(6) 0.1805(4) 0.0416(18) Uani 1 1 d . . . . .
H2A H 0.042269 0.701371 0.151013 0.050 Uiso 1 1 calc R U . . .
H2B H -0.009346 0.651130 0.194458 0.050 Uiso 1 1 calc R U . . .
H2C H 0.014758 0.756368 0.217323 0.050 Uiso 1 1 calc R U . . .
O41 O 1.1341(10) 0.8026(7) 0.7614(5) 0.069(2) Uani 1 1 d . . . . .
O29 O 0.6970(10) 0.7945(8) 0.5166(5) 0.072(2) Uani 1 1 d . . . . .
O45 O 0.3017(10) 0.0997(6) 0.0695(5) 0.068(2) Uani 1 1 d . . . . .
O51 O -0.1050(10) 0.5408(7) 0.4660(5) 0.072(3) Uani 1 1 d . . . . .
O49 O 1.4401(12) 0.9321(7) 0.8105(5) 0.078(3) Uani 1 1 d . . . . .
C7 C 0.2254(8) 0.5649(6) 0.4272(4) 0.0317(17) Uani 1 1 d . . . . .
O42 O 1.0598(10) 0.8901(8) 0.6574(5) 0.079(3) Uani 1 1 d . . . . .
N6 N 0.7974(10) 0.9638(6) 0.7939(6) 0.060(3) Uani 1 1 d . . . . .
H6A H 0.750802 1.005110 0.775033 0.071 Uiso 1 1 calc R U . . .
H6B H 0.884746 0.981885 0.802890 0.071 Uiso 1 1 calc R U . . .
H6C H 0.773146 0.963763 0.833337 0.071 Uiso 1 1 calc R U . . .
C1 C 0.4645(8) 0.4503(6) 0.2113(4) 0.0301(16) Uani 1 1 d . . . . .
O38 O -0.0987(11) 0.9869(6) 0.1944(5) 0.076(3) Uani 1 1 d . . . . .
N5 N 0.5951(11) 0.8641(8) 0.6754(6) 0.064(3) Uani 1 1 d . . . . .
H5A H 0.573888 0.822397 0.632883 0.077 Uiso 1 1 calc R U . . .
H5B H 0.607016 0.924050 0.672090 0.077 Uiso 1 1 calc R U . . .
H5C H 0.528914 0.861172 0.697450 0.077 Uiso 1 1 calc R U . . .
C4 C 0.5523(9) 0.8026(8) 0.3568(5) 0.042(2) Uani 1 1 d . . . . .
O47 O -0.3153(11) 0.9890(9) 0.3148(7) 0.093(4) Uani 1 1 d . . . . .
C9 C 0.3865(10) 0.5996(7) 0.5416(5) 0.042(2) Uani 1 1 d . . . . .
C11 C -0.1313(10) 0.9045(7) 0.1644(6) 0.049(2) Uani 1 1 d . . . . .
C10 C -0.1058(9) 0.8587(7) 0.0940(6) 0.044(2) Uani 1 1 d . . . . .
C15 C 0.3337(10) 0.0003(7) -0.0371(6) 0.045(2) Uani 1 1 d . . . . .
N7 N 0.6725(11) 0.7953(8) 0.7908(6) 0.060(2) Uani 1 1 d . . . . .
H7A H 0.632178 0.735587 0.771556 0.072 Uiso 1 1 calc R U . . .
H7B H 0.611384 0.836902 0.801421 0.072 Uiso 1 1 calc R U . . .
H7C H 0.732294 0.796667 0.829465 0.072 Uiso 1 1 calc R U . . .
C2 C 0.5856(9) 0.4347(7) 0.2623(5) 0.040(2) Uani 1 1 d . . . . .
C3 C 0.6031(9) 0.3299(7) 0.2481(5) 0.040(2) Uani 1 1 d . . . . .
C5 C 0.6662(9) 0.7621(9) 0.3958(6) 0.050(3) Uani 1 1 d . . . . .
C8 C 0.3461(10) 0.5325(7) 0.4689(5) 0.041(2) Uani 1 1 d . . . . .
C14 C 0.2821(11) 0.0221(9) 0.0297(6) 0.051(2) Uani 1 1 d . . . . .
C12 C 1.0199(12) 0.8179(9) 0.7435(7) 0.057(3) Uani 1 1 d . . . . .
N8 N 0.7346(12) 0.6996(8) 0.6693(7) 0.076(3) Uani 1 1 d . . . . .
H8A H 0.667376 0.694307 0.632742 0.091 Uiso 1 1 calc R U . . .
H8B H 0.714779 0.660237 0.693366 0.091 Uiso 1 1 calc R U . . .
H8C H 0.809470 0.683163 0.654490 0.091 Uiso 1 1 calc R U . . .
O50 O 0.9564(15) 0.6829(9) 0.5867(6) 0.100(4) Uani 1 1 d . . . . .
C6 C 0.6380(11) 0.7500(9) 0.4606(6) 0.051(2) Uani 1 1 d . . . . .
C13 C 0.9759(14) 0.8642(9) 0.6862(7) 0.063(3) Uani 1 1 d . . . . .
O48 O 1.2633(17) 0.8009(11) 0.5819(7) 0.122(5) Uani 1 1 d . . . . .
Na3B Na 0.8817(15) 0.9039(12) 0.5526(7) 0.099(3) Uani 0.532(13) 1 d . . P A 1
Na3A Na 0.9117(18) 0.8347(14) 0.5538(8) 0.099(3) Uani 0.468(13) 1 d . . P A 2
Na4A Na 0.500000 1.000000 0.500000 0.259(16) Uani 1 2 d S . P B 2
Na4B Na 0.365(3) 0.936(3) 0.5428(12) 0.26(2) Uani 0.5 1 d . . P B -2
O54A O 1.000000 1.000000 0.500000 0.093(8) Uani 0.5 2 d S . P . .
O54B O 1.052(6) 1.008(3) 0.5624(19) 0.093(8) Uani 0.25 1 d . . P A .
O54C O 0.857(6) 0.977(3) 0.4582(19) 0.093(8) Uani 0.25 1 d . . P A .


_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 O2 2.174(5) . ?
Mo1 O5 1.982(6) . ?
Mo1 O8 1.898(6) . ?
Mo1 O23 2.290(5) . ?
Mo1 O7 1.717(7) . ?
Mo1 O6 1.696(7) . ?
Mo2 O3 2.168(5) . ?
Mo2 O8 1.929(6) . ?
Mo2 O11 1.929(6) . ?
Mo2 O9 1.722(6) . ?
Mo2 O27 2.314(6) . ?
Mo2 O10 1.716(7) . ?
Mo4 O4 2.180(6) . ?
Mo4 O31 2.300(6) . ?
Mo4 O17 1.987(6) . ?
Mo4 O14 1.892(6) . ?
Mo4 O15 1.715(7) . ?
Mo4 O16 1.715(7) . ?
Mo5 O4 2.175(6) . ?
Mo5 O20 1.911(6) . ?
Mo5 O18 1.707(6) . ?
Mo5 O32 2.249(6) . ?
Mo5 O17 2.019(6) . ?
Mo5 O19 1.717(7) . ?
Mo3 O3 2.157(6) . ?
Mo3 O11 1.966(6) . ?
Mo3 O12 1.705(7) . ?
Mo3 O14 1.936(6) . ?
Mo3 O28 2.304(7) . ?
Mo3 O13 1.717(7) . ?
Mo3 Na4A 3.5782(7) . ?
Mo6 O2 2.168(5) . ?
Mo6 O5 1.996(6) . ?
Mo6 O24 2.326(5) . ?
Mo6 O20 1.916(6) . ?
Mo6 O21 1.704(6) . ?
Mo6 O22 1.706(6) . ?
Ge1 O2 1.734(6) . ?
Ge1 O3 1.745(5) . ?
Ge1 O4 1.749(6) . ?
Ge1 O1 1.742(6) . ?
Co1 O36 1.917(7) . ?
Co1 O35 1.910(7) . ?
Co1 N3 1.949(8) . ?
Co1 N4 1.953(7) . ?
Co1 N1 1.966(8) . ?
Co1 N2 1.964(8) . ?
Co3 O44 1.917(7) . ?
Co3 O43 1.921(7) . ?
Co3 N9 1.945(8) . ?
Co3 N10 1.940(7) . ?
Co3 N11 1.951(8) . ?
Co3 N12 1.946(8) . ?
Co2 O39 1.933(8) . ?
Co2 O40 1.902(9) . ?
Co2 N6 2.038(11) . ?
Co2 N5 1.994(11) . ?
Co2 N7 1.925(10) . ?
Co2 N8 1.952(12) . ?
O24 C1 1.235(10) . ?
O31 C7 1.250(11) . ?
O32 C7 1.265(11) . ?
O23 C1 1.261(10) . ?
O12 Na1 2.379(10) . ?
Na1 Na2 3.563(9) 2_676 ?
Na1 O36 2.596(11) . ?
Na1 O15 2.557(9) . ?
Na1 O42 2.424(13) 2_676 ?
Na1 O38 2.881(13) . ?
Na1 O47 2.330(15) . ?
Na1 C11 3.076(15) . ?
Na1 Na3B 3.420(16) 2_676 ?
Na1 Na3A 3.841(19) 2_676 ?
Na1 O54B 2.33(4) 2_676 ?
Na1 O54C 2.93(4) 1_455 ?
O27 C4 1.261(12) . ?
Na2 O25 2.506(10) 2_766 ?
Na2 O41 2.365(12) . ?
Na2 O49 2.432(14) . ?
Na2 O42 2.385(13) . ?
Na2 O47 2.376(13) 2_676 ?
Na2 C12 3.060(14) . ?
Na2 C13 3.094(16) . ?
Na2 O48 2.461(16) . ?
O36 C11 1.313(12) . ?
O35 C10 1.292(12) . ?
O44 C15 1.303(13) . ?
O43 C14 1.285(13) . ?
O28 C4 1.272(13) . ?
O28 Na4A 2.762(8) . ?
O13 Na3B 2.696(18) 2_676 ?
O13 Na4A 2.351(8) . ?
O13 Na4B 2.979(19) . ?
O16 Na3B 2.849(17) 1_455 ?
O16 Na3A 2.313(18) 1_455 ?
O25 C3 1.313(12) . ?
O33 C9 1.250(13) . ?
O37 C10 1.242(12) . ?
N9 H9A 0.9100 . ?
N9 H9B 0.9100 . ?
N9 H9C 0.9100 . ?
O26 H26 0.8400 . ?
O26 C3 1.209(13) . ?
N10 H10A 0.9100 . ?
N10 H10B 0.9100 . ?
N10 H10C 0.9100 . ?
O39 C12 1.284(15) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
O46 C15 1.229(12) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N11 H11A 0.9100 . ?
N11 H11B 0.9100 . ?
N11 H11C 0.9100 . ?
O30 H30 0.8400 . ?
O30 C6 1.309(14) . ?
N12 H12A 0.9100 . ?
N12 H12B 0.9100 . ?
N12 H12C 0.9100 . ?
O40 C13 1.243(16) . ?
O40 Na3B 2.700(17) . ?
O40 Na3A 2.544(18) . ?
O34 H34 0.8400 . ?
O34 C9 1.273(13) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
O41 C12 1.219(15) . ?
O29 C6 1.202(14) . ?
O29 Na3B 2.339(19) . ?
O29 Na3A 2.22(2) . ?
O45 C14 1.197(14) . ?
C7 C8 1.543(11) . ?
O42 C13 1.264(16) . ?
O42 Na3B 2.628(18) . ?
O42 Na3A 2.316(19) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 H6C 0.9100 . ?
C1 C2 1.546(10) . ?
O38 C11 1.204(13) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 H5C 0.9100 . ?
C4 C5 1.530(13) . ?
C9 C8 1.533(14) . ?
C11 C10 1.520(17) . ?
C15 C14 1.550(16) . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N7 H7C 0.9100 . ?
C2 C3 1.507(13) . ?
C5 C6 1.497(15) . ?
C12 C13 1.532(18) . ?
N8 H8A 0.9100 . ?
N8 H8B 0.9100 . ?
N8 H8C 0.9100 . ?
O50 Na3A 2.54(2) . ?
C6 Na3A 3.12(2) . ?
C13 Na3B 2.99(2) . ?
C13 Na3A 2.62(2) . ?
Na3B O54A 2.461(17) . ?
Na3B O54B 2.26(6) . ?
Na3B O54C 2.47(4) . ?
Na3A O54B 2.85(5) . ?
Na4A Na4B 2.14(2) . ?
O54A O54B 1.28(4) 2_776 ?
O54A O54B 1.28(4) . ?
O54A O54C 1.54(6) . ?
O54A O54C 1.54(6) 2_776 ?
O54B O54C 1.16(7) 2_776 ?

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
O2 Mo1 O23 78.9(2) . . ?
O5 Mo1 O2 74.6(2) . . ?
O5 Mo1 O23 79.4(2) . . ?
O8 Mo1 O2 84.7(2) . . ?
O8 Mo1 O5 153.8(2) . . ?
O8 Mo1 O23 81.0(2) . . ?
O7 Mo1 O2 162.4(3) . . ?
O7 Mo1 O5 97.2(3) . . ?
O7 Mo1 O8 98.0(3) . . ?
O7 Mo1 O23 84.4(3) . . ?
O6 Mo1 O2 93.1(3) . . ?
O6 Mo1 O5 96.8(3) . . ?
O6 Mo1 O8 100.2(3) . . ?
O6 Mo1 O23 171.8(3) . . ?
O6 Mo1 O7 103.4(3) . . ?
O3 Mo2 O27 78.1(2) . . ?
O8 Mo2 O3 83.8(2) . . ?
O8 Mo2 O11 152.9(2) . . ?
O8 Mo2 O27 78.2(3) . . ?
O11 Mo2 O3 74.8(2) . . ?
O11 Mo2 O27 81.1(3) . . ?
O9 Mo2 O3 94.1(3) . . ?
O9 Mo2 O8 98.3(3) . . ?
O9 Mo2 O11 99.6(3) . . ?
O9 Mo2 O27 171.7(3) . . ?
O10 Mo2 O3 162.5(3) . . ?
O10 Mo2 O8 98.7(3) . . ?
O10 Mo2 O11 97.0(3) . . ?
O10 Mo2 O9 102.6(3) . . ?
O10 Mo2 O27 85.4(3) . . ?
O4 Mo4 O31 78.7(2) . . ?
O17 Mo4 O4 72.2(2) . . ?
O17 Mo4 O31 81.0(2) . . ?
O14 Mo4 O4 84.6(2) . . ?
O14 Mo4 O31 80.6(2) . . ?
O14 Mo4 O17 152.8(3) . . ?
O15 Mo4 O4 93.0(3) . . ?
O15 Mo4 O31 171.6(3) . . ?
O15 Mo4 O17 95.7(3) . . ?
O15 Mo4 O14 99.7(3) . . ?
O16 Mo4 O4 160.3(3) . . ?
O16 Mo4 O31 84.3(3) . . ?
O16 Mo4 O17 95.5(3) . . ?
O16 Mo4 O14 102.4(3) . . ?
O16 Mo4 O15 103.8(3) . . ?
O4 Mo5 O32 78.5(2) . . ?
O20 Mo5 O4 85.3(2) . . ?
O20 Mo5 O32 81.2(2) . . ?
O20 Mo5 O17 153.3(3) . . ?
O18 Mo5 O4 92.8(3) . . ?
O18 Mo5 O20 98.4(3) . . ?
O18 Mo5 O32 171.3(3) . . ?
O18 Mo5 O17 96.3(3) . . ?
O18 Mo5 O19 103.8(3) . . ?
O17 Mo5 O4 71.8(2) . . ?
O17 Mo5 O32 81.0(2) . . ?
O19 Mo5 O4 160.1(3) . . ?
O19 Mo5 O20 102.7(3) . . ?
O19 Mo5 O32 84.7(3) . . ?
O19 Mo5 O17 95.2(3) . . ?
O3 Mo3 O28 76.8(2) . . ?
O3 Mo3 Na4A 127.30(15) . . ?
O11 Mo3 O3 74.3(2) . . ?
O11 Mo3 O28 81.5(3) . . ?
O11 Mo3 Na4A 95.90(18) . . ?
O12 Mo3 O3 95.6(3) . . ?
O12 Mo3 O11 97.4(3) . . ?
O12 Mo3 O14 97.3(3) . . ?
O12 Mo3 O28 172.4(3) . . ?
O12 Mo3 O13 104.1(3) . . ?
O12 Mo3 Na4A 137.0(2) . . ?
O14 Mo3 O3 83.1(2) . . ?
O14 Mo3 O11 154.1(3) . . ?
O14 Mo3 O28 81.0(3) . . ?
O14 Mo3 Na4A 87.59(17) . . ?
O28 Mo3 Na4A 50.53(19) . . ?
O13 Mo3 O3 159.4(3) . . ?
O13 Mo3 O11 96.8(3) . . ?
O13 Mo3 O14 100.1(3) . . ?
O13 Mo3 O28 83.6(3) . . ?
O13 Mo3 Na4A 33.7(3) . . ?
O2 Mo6 O24 76.8(2) . . ?
O5 Mo6 O2 74.4(2) . . ?
O5 Mo6 O24 79.9(2) . . ?
O20 Mo6 O2 85.2(2) . . ?
O20 Mo6 O5 154.9(2) . . ?
O20 Mo6 O24 81.4(2) . . ?
O21 Mo6 O2 95.1(3) . . ?
O21 Mo6 O5 97.5(3) . . ?
O21 Mo6 O24 171.8(3) . . ?
O21 Mo6 O20 98.8(3) . . ?
O21 Mo6 O22 102.8(3) . . ?
O22 Mo6 O2 160.5(3) . . ?
O22 Mo6 O5 95.2(3) . . ?
O22 Mo6 O24 85.2(2) . . ?
O22 Mo6 O20 99.7(3) . . ?
O2 Ge1 O3 107.9(3) . . ?
O2 Ge1 O4 107.3(3) . . ?
O2 Ge1 O1 108.4(3) . . ?
O3 Ge1 O4 107.2(3) . . ?
O1 Ge1 O3 113.0(3) . . ?
O1 Ge1 O4 112.7(3) . . ?
O36 Co1 N3 175.3(3) . . ?
O36 Co1 N4 90.1(4) . . ?
O36 Co1 N1 89.1(3) . . ?
O36 Co1 N2 88.7(3) . . ?
O35 Co1 O36 86.0(3) . . ?
O35 Co1 N3 89.4(3) . . ?
O35 Co1 N4 89.1(3) . . ?
O35 Co1 N1 174.9(3) . . ?
O35 Co1 N2 89.6(3) . . ?
N3 Co1 N4 91.0(4) . . ?
N3 Co1 N1 95.5(4) . . ?
N3 Co1 N2 90.1(4) . . ?
N4 Co1 N1 89.4(3) . . ?
N4 Co1 N2 178.3(3) . . ?
N2 Co1 N1 91.8(3) . . ?
O44 Co3 O43 85.2(3) . . ?
O44 Co3 N9 90.5(3) . . ?
O44 Co3 N10 178.3(3) . . ?
O44 Co3 N11 90.0(3) . . ?
O44 Co3 N12 91.0(3) . . ?
O43 Co3 N9 88.0(3) . . ?
O43 Co3 N10 93.3(3) . . ?
O43 Co3 N11 87.6(4) . . ?
O43 Co3 N12 176.2(3) . . ?
N9 Co3 N11 175.5(4) . . ?
N9 Co3 N12 91.9(4) . . ?
N10 Co3 N9 90.3(3) . . ?
N10 Co3 N11 89.0(3) . . ?
N10 Co3 N12 90.5(4) . . ?
N12 Co3 N11 92.6(4) . . ?
O39 Co2 N6 88.6(4) . . ?
O39 Co2 N5 175.0(5) . . ?
O39 Co2 N8 87.3(4) . . ?
O40 Co2 O39 85.7(4) . . ?
O40 Co2 N6 88.5(4) . . ?
O40 Co2 N5 89.4(4) . . ?
O40 Co2 N7 175.6(4) . . ?
O40 Co2 N8 93.0(5) . . ?
N5 Co2 N6 92.4(4) . . ?
N7 Co2 O39 91.9(4) . . ?
N7 Co2 N6 87.8(5) . . ?
N7 Co2 N5 93.0(5) . . ?
N7 Co2 N8 90.5(5) . . ?
N8 Co2 N6 175.5(5) . . ?
N8 Co2 N5 91.8(5) . . ?
Mo6 O2 Mo1 98.9(2) . . ?
Ge1 O2 Mo1 129.0(3) . . ?
Ge1 O2 Mo6 128.3(3) . . ?
Mo1 O5 Mo6 112.0(3) . . ?
C1 O24 Mo6 129.2(5) . . ?
Mo3 O3 Mo2 97.5(2) . . ?
Ge1 O3 Mo2 130.2(3) . . ?
Ge1 O3 Mo3 129.8(3) . . ?
Mo1 O8 Mo2 139.6(3) . . ?
Mo5 O4 Mo4 101.4(2) . . ?
Ge1 O4 Mo4 127.2(3) . . ?
Ge1 O4 Mo5 127.8(3) . . ?
Mo2 O11 Mo3 113.3(3) . . ?
Mo5 O20 Mo6 138.3(3) . . ?
C7 O31 Mo4 129.5(5) . . ?
C7 O32 Mo5 131.8(5) . . ?
C1 O23 Mo1 129.0(5) . . ?
Mo3 O12 Na1 145.0(4) . . ?
Mo4 O17 Mo5 114.5(3) . . ?
O12 Na1 Na2 128.1(3) . 2_676 ?
O12 Na1 O36 86.4(3) . . ?
O12 Na1 O15 70.7(3) . . ?
O12 Na1 O42 93.5(4) . 2_676 ?
O12 Na1 O38 78.5(3) . . ?
O12 Na1 C11 78.2(3) . . ?
O12 Na1 Na3B 70.1(4) . 2_676 ?
O12 Na1 Na3A 80.0(4) . 2_676 ?
O12 Na1 O54C 115.0(12) . 1_455 ?
Na2 Na1 Na3A 72.3(3) 2_676 2_676 ?
O36 Na1 Na2 92.6(3) . 2_676 ?
O36 Na1 O38 47.5(3) . . ?
O36 Na1 C11 25.0(2) . . ?
O36 Na1 Na3B 150.1(4) . 2_676 ?
O36 Na1 Na3A 145.7(4) . 2_676 ?
O36 Na1 O54C 148.0(12) . 1_455 ?
O15 Na1 Na2 160.6(3) . 2_676 ?
O15 Na1 O36 83.0(3) . . ?
O15 Na1 O38 122.9(4) . . ?
O15 Na1 C11 102.3(4) . . ?
O15 Na1 Na3B 105.3(4) . 2_676 ?
O15 Na1 Na3A 120.7(4) . 2_676 ?
O15 Na1 O54C 82.4(8) . 1_455 ?
O42 Na1 Na2 41.8(3) 2_676 2_676 ?
O42 Na1 O36 116.2(4) 2_676 . ?
O42 Na1 O15 154.9(4) 2_676 . ?
O42 Na1 O38 70.0(3) 2_676 . ?
O42 Na1 C11 92.9(4) 2_676 . ?
O42 Na1 Na3B 50.0(4) 2_676 2_676 ?
O42 Na1 Na3A 34.9(4) 2_676 2_676 ?
O42 Na1 O54C 87.3(9) 2_676 1_455 ?
O38 Na1 Na2 64.0(3) . 2_676 ?
O38 Na1 C11 23.0(3) . . ?
O38 Na1 Na3B 107.7(4) . 2_676 ?
O38 Na1 Na3A 98.7(4) . 2_676 ?
O38 Na1 O54C 154.7(9) . 1_455 ?
O47 Na1 O12 167.8(5) . . ?
O47 Na1 Na2 41.3(3) . 2_676 ?
O47 Na1 O36 88.2(4) . . ?
O47 Na1 O15 119.4(4) . . ?
O47 Na1 O42 79.2(4) . 2_676 ?
O47 Na1 O38 89.8(4) . . ?
O47 Na1 C11 92.4(4) . . ?
O47 Na1 Na3B 110.9(5) . 2_676 ?
O47 Na1 Na3A 98.7(5) . 2_676 ?
O47 Na1 O54B 91.9(15) . 2_676 ?
O47 Na1 O54C 74.6(12) . 1_455 ?
C11 Na1 Na2 79.7(3) . 2_676 ?
C11 Na1 Na3B 127.4(4) . 2_676 ?
C11 Na1 Na3A 120.8(4) . 2_676 ?
Na3B Na1 Na2 87.9(3) 2_676 2_676 ?
Na3B Na1 Na3A 15.7(3) 2_676 2_676 ?
O54B Na1 O12 95.9(15) 2_676 . ?
O54B Na1 Na2 96.6(11) 2_676 2_676 ?
O54B Na1 O36 166.2(12) 2_676 . ?
O54B Na1 O15 84.9(10) 2_676 . ?
O54B Na1 O42 77.3(11) 2_676 2_676 ?
O54B Na1 O38 146.2(12) 2_676 . ?
O54B Na1 C11 168.3(14) 2_676 . ?
O54B Na1 Na3B 41.1(14) 2_676 2_676 ?
O54B Na1 Na3A 47.8(13) 2_676 2_676 ?
O54B Na1 O54C 21.9(18) 2_676 1_455 ?
O54C Na1 Na2 91.8(9) 1_455 2_676 ?
O54C Na1 C11 166.7(13) 1_455 . ?
O54C Na1 Na3B 61.7(12) 1_455 2_676 ?
O54C Na1 Na3A 65.1(11) 1_455 2_676 ?
C4 O27 Mo2 127.8(6) . . ?
O25 Na2 Na1 168.7(4) 2_766 2_676 ?
O25 Na2 C12 98.3(4) 2_766 . ?
O25 Na2 C13 117.2(4) 2_766 . ?
O41 Na2 Na1 97.8(3) . 2_676 ?
O41 Na2 O25 82.3(4) . 2_766 ?
O41 Na2 O49 93.4(4) . . ?
O41 Na2 O42 72.4(4) . . ?
O41 Na2 O47 134.5(5) . 2_676 ?
O41 Na2 C12 21.5(3) . . ?
O41 Na2 C13 50.3(4) . . ?
O41 Na2 O48 122.3(6) . . ?
O49 Na2 Na1 102.8(3) . 2_676 ?
O49 Na2 O25 88.5(4) . 2_766 ?
O49 Na2 C12 108.0(4) . . ?
O49 Na2 C13 126.5(5) . . ?
O49 Na2 O48 140.0(6) . . ?
O42 Na2 Na1 42.6(3) . 2_676 ?
O42 Na2 O25 127.9(4) . 2_766 ?
O42 Na2 O49 136.5(5) . . ?
O42 Na2 C12 51.0(4) . . ?
O42 Na2 C13 22.2(3) . . ?
O42 Na2 O48 76.7(5) . . ?
O47 Na2 Na1 40.3(3) 2_676 2_676 ?
O47 Na2 O25 142.5(5) 2_676 2_766 ?
O47 Na2 O49 83.6(4) 2_676 . ?
O47 Na2 O42 79.1(4) 2_676 . ?
O47 Na2 C12 119.0(5) 2_676 . ?
O47 Na2 C13 96.5(4) 2_676 . ?
O47 Na2 O48 82.9(6) 2_676 . ?
C12 Na2 Na1 79.3(3) . 2_676 ?
C12 Na2 C13 28.8(4) . . ?
C13 Na2 Na1 56.6(3) . 2_676 ?
O48 Na2 Na1 90.5(4) . 2_676 ?
O48 Na2 O25 80.0(5) . 2_766 ?
O48 Na2 C12 111.5(6) . . ?
O48 Na2 C13 92.3(5) . . ?
Co1 O36 Na1 139.2(4) . . ?
C11 O36 Co1 112.3(7) . . ?
C11 O36 Na1 98.5(7) . . ?
Mo4 O14 Mo3 137.5(3) . . ?
C10 O35 Co1 112.1(7) . . ?
Mo4 O15 Na1 137.4(4) . . ?
C15 O44 Co3 113.0(6) . . ?
C14 O43 Co3 113.8(7) . . ?
Mo3 O28 Na4A 89.4(3) . . ?
C4 O28 Mo3 128.8(6) . . ?
C4 O28 Na4A 128.3(6) . . ?
Mo3 O13 Na3B 115.4(5) . 2_676 ?
Mo3 O13 Na4A 122.5(4) . . ?
Mo3 O13 Na4B 109.1(9) . . ?
Na4A O13 Na4B 45.5(6) . . ?
Mo4 O16 Na3B 150.6(5) . 1_455 ?
Mo4 O16 Na3A 164.5(6) . 1_455 ?
C3 O25 Na2 123.5(7) . 2_766 ?
Co3 N9 H9A 109.5 . . ?
Co3 N9 H9B 109.5 . . ?
Co3 N9 H9C 109.5 . . ?
H9A N9 H9B 109.5 . . ?
H9A N9 H9C 109.5 . . ?
H9B N9 H9C 109.5 . . ?
C3 O26 H26 109.5 . . ?
Co3 N10 H10A 109.5 . . ?
Co3 N10 H10B 109.5 . . ?
Co3 N10 H10C 109.5 . . ?
H10A N10 H10B 109.5 . . ?
H10A N10 H10C 109.5 . . ?
H10B N10 H10C 109.5 . . ?
C12 O39 Co2 110.9(8) . . ?
Co1 N3 H3A 109.5 . . ?
Co1 N3 H3B 109.5 . . ?
Co1 N3 H3C 109.5 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
Co1 N4 H4A 109.5 . . ?
Co1 N4 H4B 109.5 . . ?
Co1 N4 H4C 109.5 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
Co3 N11 H11A 109.5 . . ?
Co3 N11 H11B 109.5 . . ?
Co3 N11 H11C 109.5 . . ?
H11A N11 H11B 109.5 . . ?
H11A N11 H11C 109.5 . . ?
H11B N11 H11C 109.5 . . ?
C6 O30 H30 109.5 . . ?
Co3 N12 H12A 109.5 . . ?
Co3 N12 H12B 109.5 . . ?
Co3 N12 H12C 109.5 . . ?
H12A N12 H12B 109.5 . . ?
H12A N12 H12C 109.5 . . ?
H12B N12 H12C 109.5 . . ?
Co2 O40 Na3B 153.5(5) . . ?
Co2 O40 Na3A 146.0(6) . . ?
C13 O40 Co2 113.0(8) . . ?
C13 O40 Na3B 90.7(9) . . ?
C13 O40 Na3A 79.6(9) . . ?
C9 O34 H34 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 . . ?
C12 O41 Na2 113.3(9) . . ?
C6 O29 Na3B 131.4(10) . . ?
C6 O29 Na3A 128.7(10) . . ?
O31 C7 O32 127.0(8) . . ?
O31 C7 C8 119.2(8) . . ?
O32 C7 C8 113.8(8) . . ?
Na1 O42 Na3B 85.1(5) 2_676 . ?
Na2 O42 Na1 95.6(4) . 2_676 ?
Na2 O42 Na3B 150.4(6) . . ?
C13 O42 Na1 115.8(10) . 2_676 ?
C13 O42 Na2 112.3(9) . . ?
C13 O42 Na3B 93.6(9) . . ?
C13 O42 Na3A 89.2(9) . . ?
Na3A O42 Na2 137.0(7) . . ?
Co2 N6 H6A 109.5 . . ?
Co2 N6 H6B 109.5 . . ?
Co2 N6 H6C 109.5 . . ?
H6A N6 H6B 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
O24 C1 O23 127.8(7) . . ?
O24 C1 C2 116.1(7) . . ?
O23 C1 C2 116.0(7) . . ?
C11 O38 Na1 87.6(8) . . ?
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 . . ?
O27 C4 O28 127.0(9) . . ?
O27 C4 C5 115.1(9) . . ?
O28 C4 C5 117.9(9) . . ?
Na1 O47 Na2 98.4(5) . 2_676 ?
O33 C9 O34 124.0(10) . . ?
O33 C9 C8 120.2(9) . . ?
O34 C9 C8 115.8(9) . . ?
O36 C11 Na1 56.6(6) . . ?
O36 C11 C10 113.7(9) . . ?
O38 C11 Na1 69.3(8) . . ?
O38 C11 O36 123.9(12) . . ?
O38 C11 C10 122.1(10) . . ?
C10 C11 Na1 156.9(7) . . ?
O35 C10 C11 115.7(8) . . ?
O37 C10 O35 123.6(11) . . ?
O37 C10 C11 120.6(9) . . ?
O44 C15 C14 114.1(8) . . ?
O46 C15 O44 124.8(11) . . ?
O46 C15 C14 121.1(10) . . ?
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 . . ?
C3 C2 C1 109.6(7) . . ?
O25 C3 C2 118.1(9) . . ?
O26 C3 O25 120.4(10) . . ?
O26 C3 C2 121.4(9) . . ?
C6 C5 C4 111.8(9) . . ?
C9 C8 C7 111.4(8) . . ?
O43 C14 C15 113.7(10) . . ?
O45 C14 O43 125.5(11) . . ?
O45 C14 C15 120.8(10) . . ?
O39 C12 Na2 167.6(9) . . ?
O39 C12 C13 114.6(11) . . ?
O41 C12 Na2 45.2(7) . . ?
O41 C12 O39 123.4(12) . . ?
O41 C12 C13 121.9(12) . . ?
C13 C12 Na2 76.8(7) . . ?
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 . . ?
O30 C6 C5 113.6(10) . . ?
O30 C6 Na3A 142.0(8) . . ?
O29 C6 O30 122.3(11) . . ?
O29 C6 C5 124.1(11) . . ?
O29 C6 Na3A 33.8(7) . . ?
C5 C6 Na3A 96.9(7) . . ?
O40 C13 Na2 170.0(10) . . ?
O40 C13 O42 124.5(13) . . ?
O40 C13 C12 115.6(12) . . ?
O40 C13 Na3B 64.7(8) . . ?
O40 C13 Na3A 72.6(8) . . ?
O42 C13 Na2 45.5(7) . . ?
O42 C13 C12 119.9(12) . . ?
O42 C13 Na3B 61.4(8) . . ?
O42 C13 Na3A 62.0(8) . . ?
C12 C13 Na2 74.4(7) . . ?
C12 C13 Na3B 165.6(9) . . ?
C12 C13 Na3A 145.0(10) . . ?
Na3B C13 Na2 105.7(5) . . ?
Na3A C13 Na2 99.5(6) . . ?
O13 Na3B Na1 89.8(5) 2_676 2_676 ?
O13 Na3B O16 157.1(6) 2_676 1_655 ?
O13 Na3B O40 76.9(5) 2_676 . ?
O13 Na3B C13 97.6(5) 2_676 . ?
O16 Na3B Na1 109.8(5) 1_655 2_676 ?
O16 Na3B C13 102.5(6) 1_655 . ?
O40 Na3B Na1 72.7(4) . 2_676 ?
O40 Na3B O16 119.3(7) . 1_655 ?
O40 Na3B C13 24.6(3) . . ?
O29 Na3B Na1 150.0(6) . 2_676 ?
O29 Na3B O13 76.7(5) . 2_676 ?
O29 Na3B O16 90.4(6) . 1_655 ?
O29 Na3B O40 78.1(6) . . ?
O29 Na3B O42 116.9(8) . . ?
O29 Na3B C13 95.7(7) . . ?
O29 Na3B O54A 136.1(6) . . ?
O29 Na3B O54C 101.7(15) . . ?
O42 Na3B Na1 44.9(3) . 2_676 ?
O42 Na3B O13 113.9(6) . 2_676 ?
O42 Na3B O16 88.7(6) . 1_655 ?
O42 Na3B O40 49.2(4) . . ?
O42 Na3B C13 25.0(4) . . ?
C13 Na3B Na1 59.2(4) . 2_676 ?
O54A Na3B Na1 72.7(4) . 2_676 ?
O54A Na3B O13 102.9(6) . 2_676 ?
O54A Na3B O16 73.3(4) . 1_655 ?
O54A Na3B O40 145.4(6) . . ?
O54A Na3B O42 103.5(6) . . ?
O54A Na3B C13 127.2(6) . . ?
O54A Na3B O54C 36.5(15) . . ?
O54B Na3B Na1 42.6(10) . 2_676 ?
O54B Na3B O13 105.2(13) . 2_676 ?
O54B Na3B O16 83.4(12) . 1_655 ?
O54B Na3B O40 114.8(11) . . ?
O54B Na3B O29 167.1(12) . . ?
O54B Na3B O42 74.4(12) . . ?
O54B Na3B C13 96.7(11) . . ?
O54B Na3B O54A 31.0(10) . . ?
O54B Na3B O54C 66.2(17) . . ?
O54C Na3B Na1 103.3(14) . 2_676 ?
O54C Na3B O13 83.7(13) . 2_676 ?
O54C Na3B O16 80.5(11) . 1_655 ?
O54C Na3B O40 160.2(13) . . ?
O54C Na3B O42 140.0(17) . . ?
O54C Na3B C13 162.3(15) . . ?
O16 Na3A Na1 110.8(7) 1_655 2_676 ?
O16 Na3A O40 160.8(9) 1_655 . ?
O16 Na3A O42 111.7(8) 1_655 . ?
O16 Na3A O50 87.3(7) 1_655 . ?
O16 Na3A C6 91.6(6) 1_655 . ?
O16 Na3A C13 134.4(9) 1_655 . ?
O16 Na3A O54B 82.3(11) 1_655 . ?
O40 Na3A Na1 66.7(4) . 2_676 ?
O40 Na3A C6 100.6(7) . . ?
O40 Na3A C13 27.8(4) . . ?
O40 Na3A O54B 101.5(10) . . ?
O29 Na3A Na1 131.4(8) . 2_676 ?
O29 Na3A O16 109.1(7) . 1_655 ?
O29 Na3A O40 83.6(7) . . ?
O29 Na3A O42 137.7(9) . . ?
O29 Na3A O50 93.5(8) . . ?
O29 Na3A C6 17.5(4) . . ?
O29 Na3A C13 109.8(8) . . ?
O29 Na3A O54B 127.8(14) . . ?
O42 Na3A Na1 36.8(4) . 2_676 ?
O42 Na3A O40 54.1(5) . . ?
O42 Na3A O50 78.0(7) . . ?
O42 Na3A C6 154.2(8) . . ?
O42 Na3A C13 28.8(4) . . ?
O42 Na3A O54B 69.2(10) . . ?
O50 Na3A Na1 114.8(6) . 2_676 ?
O50 Na3A O40 77.4(6) . . ?
O50 Na3A C6 92.9(7) . . ?
O50 Na3A C13 67.5(6) . . ?
O50 Na3A O54B 138.6(13) . . ?
C6 Na3A Na1 144.3(7) . 2_676 ?
C13 Na3A Na1 55.2(4) . 2_676 ?
C13 Na3A C6 125.5(8) . . ?
C13 Na3A O54B 92.2(10) . . ?
O54B Na3A Na1 37.2(8) . 2_676 ?
O54B Na3A C6 127.2(12) . . ?
Mo3 Na4A Mo3 180.00(3) . 2_676 ?
O28 Na4A Mo3 40.08(14) 2_676 2_676 ?
O28 Na4A Mo3 139.92(14) 2_676 . ?
O28 Na4A Mo3 139.92(14) . 2_676 ?
O28 Na4A Mo3 40.08(14) . . ?
O28 Na4A O28 180.0(3) . 2_676 ?
O13 Na4A Mo3 23.88(17) . . ?
O13 Na4A Mo3 23.88(17) 2_676 2_676 ?
O13 Na4A Mo3 156.12(17) 2_676 . ?
O13 Na4A Mo3 156.12(17) . 2_676 ?
O13 Na4A O28 63.6(2) 2_676 2_676 ?
O13 Na4A O28 63.6(2) . . ?
O13 Na4A O28 116.4(2) . 2_676 ?
O13 Na4A O28 116.4(2) 2_676 . ?
O13 Na4A O13 180.0 2_676 . ?
Na4B Na4A Mo3 81.7(7) . . ?
Na4B Na4A O28 90.9(11) . . ?
Na4B Na4A O13 82.9(7) . . ?
Na4A Na4B O13 51.5(4) . . ?
Na3B O54A Na3B 180.0 . 2_776 ?
O54B O54A Na3B 114(3) . 2_776 ?
O54B O54A Na3B 66(3) 2_776 2_776 ?
O54B O54A Na3B 114(3) 2_776 . ?
O54B O54A Na3B 66(3) . . ?
O54B O54A O54B 180.0(14) 2_776 . ?
O54B O54A O54C 47(3) . 2_776 ?
O54B O54A O54C 47(3) 2_776 . ?
O54B O54A O54C 133(3) . . ?
O54B O54A O54C 133(3) 2_776 2_776 ?
O54C O54A Na3B 107.9(16) . 2_776 ?
O54C O54A Na3B 72.1(16) . . ?
O54C O54A Na3B 107.9(16) 2_776 . ?
O54C O54A Na3B 72.1(16) 2_776 2_776 ?
O54C O54A O54C 179.998(11) 2_776 . ?
Na1 O54B Na3A 95.1(15) 2_676 . ?
Na3B O54B Na1 96.3(17) . 2_676 ?
O54A O54B Na1 163(3) . 2_676 ?
O54A O54B Na3B 83(3) . . ?
O54A O54B Na3A 90(3) . . ?
O54C O54B Na1 109(4) 2_776 2_676 ?
O54C O54B Na3B 146(4) 2_776 . ?
O54C O54B Na3A 131(3) 2_776 . ?
O54C O54B O54A 79(3) 2_776 . ?
Na3B O54C Na1 141.0(17) . 1_655 ?
O54A O54C Na1 101(2) . 1_655 ?
O54A O54C Na3B 71.4(15) . . ?
O54B O54C Na1 49(3) 2_776 1_655 ?
O54B O54C Na3B 120(4) 2_776 . ?
O54B O54C O54A 54(4) 2_776 . ?

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 O23 C1 O24 9.8(14) . . . . ?
Mo1 O23 C1 C2 -169.0(6) . . . . ?
Mo2 O27 C4 O28 -14.1(15) . . . . ?
Mo2 O27 C4 C5 166.3(6) . . . . ?
Mo4 O31 C7 O32 -5.3(13) . . . . ?
Mo4 O31 C7 C8 171.5(6) . . . . ?
Mo5 O32 C7 O31 5.0(13) . . . . ?
Mo5 O32 C7 C8 -172.0(6) . . . . ?
Mo3 O28 C4 O27 11.5(15) . . . . ?
Mo3 O28 C4 C5 -168.9(7) . . . . ?
Mo6 O24 C1 O23 -5.7(13) . . . . ?
Mo6 O24 C1 C2 173.1(6) . . . . ?
Co1 O36 C11 Na1 -152.6(6) . . . . ?
Co1 O36 C11 O38 -170.2(10) . . . . ?
Co1 O36 C11 C10 3.4(10) . . . . ?
Co1 O35 C10 O37 -176.6(8) . . . . ?
Co1 O35 C10 C11 3.9(10) . . . . ?
Co3 O44 C15 O46 -179.3(9) . . . . ?
Co3 O44 C15 C14 -0.7(11) . . . . ?
Co3 O43 C14 O45 176.9(11) . . . . ?
Co3 O43 C14 C15 -5.2(12) . . . . ?
Co2 O39 C12 Na2 159(4) . . . . ?
Co2 O39 C12 O41 -178.5(10) . . . . ?
Co2 O39 C12 C13 3.3(13) . . . . ?
Co2 O40 C13 O42 -177.4(11) . . . . ?
Co2 O40 C13 C12 3.6(14) . . . . ?
Co2 O40 C13 Na3B 167.7(8) . . . . ?
Co2 O40 C13 Na3A 146.9(8) . . . . ?
O2 Mo1 O8 Mo2 -74.6(5) . . . . ?
O2 Ge1 O3 Mo2 -40.5(4) . . . . ?
O2 Ge1 O3 Mo3 161.6(3) . . . . ?
O2 Ge1 O4 Mo4 -160.2(3) . . . . ?
O2 Ge1 O4 Mo5 45.7(4) . . . . ?
O5 Mo1 O8 Mo2 -112.2(6) . . . . ?
O24 C1 C2 C3 55.7(11) . . . . ?
O3 Mo3 O12 Na1 126.5(7) . . . . ?
O3 Mo3 O13 Na3B -179.4(7) . . . 2_676 ?
O3 Mo3 O13 Na4A -27.7(11) . . . . ?
O3 Mo3 O13 Na4B -76.5(12) . . . . ?
O3 Ge1 O2 Mo1 43.6(4) . . . . ?
O3 Ge1 O2 Mo6 -163.3(3) . . . . ?
O3 Ge1 O4 Mo4 -44.4(4) . . . . ?
O3 Ge1 O4 Mo5 161.4(3) . . . . ?
O4 Mo4 O14 Mo3 78.3(5) . . . . ?
O4 Mo4 O15 Na1 -125.6(6) . . . . ?
O4 Mo4 O16 Na3B -156.3(9) . . . 1_455 ?
O4 Mo4 O16 Na3A -112(2) . . . 1_455 ?
O4 Ge1 O2 Mo1 158.9(3) . . . . ?
O4 Ge1 O2 Mo6 -47.9(4) . . . . ?
O4 Ge1 O3 Mo2 -155.9(3) . . . . ?
O4 Ge1 O3 Mo3 46.2(4) . . . . ?
O11 Mo3 O12 Na1 -158.6(6) . . . . ?
O11 Mo3 O13 Na3B 117.7(5) . . . 2_676 ?
O11 Mo3 O13 Na4A -90.5(4) . . . . ?
O11 Mo3 O13 Na4B -139.4(8) . . . . ?
O1 Ge1 O2 Mo1 -79.1(4) . . . . ?
O1 Ge1 O2 Mo6 74.0(4) . . . . ?
O1 Ge1 O3 Mo2 79.4(4) . . . . ?
O1 Ge1 O3 Mo3 -78.6(4) . . . . ?
O1 Ge1 O4 Mo4 80.6(4) . . . . ?
O1 Ge1 O4 Mo5 -73.6(4) . . . . ?
O31 Mo4 O14 Mo3 157.7(5) . . . . ?
O31 Mo4 O16 Na3B 173.4(10) . . . 1_455 ?
O31 Mo4 O16 Na3A -143(2) . . . 1_455 ?
O31 C7 C8 C9 25.6(12) . . . . ?
O32 C7 C8 C9 -157.2(8) . . . . ?
O23 Mo1 O8 Mo2 -154.1(5) . . . . ?
O23 C1 C2 C3 -125.3(9) . . . . ?
O12 Mo3 O13 Na3B 18.3(6) . . . 2_676 ?
O12 Mo3 O13 Na4A 170.1(4) . . . . ?
O12 Mo3 O13 Na4B 121.2(8) . . . . ?
O17 Mo4 O14 Mo3 109.8(6) . . . . ?
O17 Mo4 O15 Na1 162.0(6) . . . . ?
O17 Mo4 O16 Na3B -106.2(10) . . . 1_455 ?
O17 Mo4 O16 Na3A -62(2) . . . 1_455 ?
Na1 O36 C11 O38 -17.6(12) . . . . ?
Na1 O36 C11 C10 156.1(7) . . . . ?
Na1 O42 C13 Na2 -108.4(10) 2_676 . . . ?
Na1 O42 C13 O40 70.9(16) 2_676 . . . ?
Na1 O42 C13 C12 -110.2(12) 2_676 . . . ?
Na1 O42 C13 Na3B 86.3(8) 2_676 . . . ?
Na1 O42 C13 Na3A 109.9(9) 2_676 . . . ?
Na1 O38 C11 O36 15.6(11) . . . . ?
Na1 O38 C11 C10 -157.5(9) . . . . ?
Na1 C11 C10 O35 55(2) . . . . ?
Na1 C11 C10 O37 -124.9(15) . . . . ?
O27 C4 C5 C6 -164.2(9) . . . . ?
Na2 O25 C3 O26 21.2(14) 2_766 . . . ?
Na2 O25 C3 C2 -161.9(7) 2_766 . . . ?
Na2 O41 C12 O39 -173.5(9) . . . . ?
Na2 O41 C12 C13 4.7(15) . . . . ?
Na2 O42 C13 O40 179.3(11) . . . . ?
Na2 O42 C13 C12 -1.8(16) . . . . ?
Na2 O42 C13 Na3B -165.3(10) . . . . ?
Na2 O42 C13 Na3A -141.7(10) . . . . ?
Na2 C12 C13 O40 -179.7(11) . . . . ?
Na2 C12 C13 O42 1.3(12) . . . . ?
Na2 C12 C13 Na3B 92(4) . . . . ?
Na2 C12 C13 Na3A 84.2(16) . . . . ?
O36 C11 C10 O35 -5.0(13) . . . . ?
O36 C11 C10 O37 175.4(9) . . . . ?
O14 Mo4 O15 Na1 -40.5(6) . . . . ?
O14 Mo4 O16 Na3B 94.4(10) . . . 1_455 ?
O14 Mo4 O16 Na3A 138(2) . . . 1_455 ?
O14 Mo3 O12 Na1 42.7(7) . . . . ?
O14 Mo3 O13 Na3B -81.9(5) . . . 2_676 ?
O14 Mo3 O13 Na4A 69.8(4) . . . . ?
O14 Mo3 O13 Na4B 21.0(8) . . . . ?
O7 Mo1 O8 Mo2 122.9(5) . . . . ?
O15 Mo4 O14 Mo3 -13.8(6) . . . . ?
O15 Mo4 O16 Na3B -9.0(11) . . . 1_455 ?
O15 Mo4 O16 Na3A 35(2) . . . 1_455 ?
O44 C15 C14 O43 3.9(14) . . . . ?
O44 C15 C14 O45 -178.0(11) . . . . ?
O28 Mo3 O13 Na3B -161.6(5) . . . 2_676 ?
O28 Mo3 O13 Na4A -9.9(4) . . . . ?
O28 Mo3 O13 Na4B -58.7(8) . . . . ?
O28 C4 C5 C6 16.1(14) . . . . ?
O13 Mo3 O12 Na1 -59.7(7) . . . . ?
O6 Mo1 O8 Mo2 17.7(6) . . . . ?
O16 Mo4 O14 Mo3 -120.3(5) . . . . ?
O16 Mo4 O15 Na1 64.9(6) . . . . ?
O33 C9 C8 C7 -97.3(11) . . . . ?
O39 C12 C13 Na2 174.9(10) . . . . ?
O39 C12 C13 O40 -4.8(17) . . . . ?
O39 C12 C13 O42 176.2(12) . . . . ?
O39 C12 C13 Na3B -93(4) . . . . ?
O39 C12 C13 Na3A -100.9(18) . . . . ?
O46 C15 C14 O43 -177.4(10) . . . . ?
O46 C15 C14 O45 0.6(18) . . . . ?
O34 C9 C8 C7 82.2(11) . . . . ?
O41 C12 C13 Na2 -3.4(11) . . . . ?
O41 C12 C13 O40 176.9(12) . . . . ?
O41 C12 C13 O42 -2(2) . . . . ?
O41 C12 C13 Na3B 89(4) . . . . ?
O41 C12 C13 Na3A 81(2) . . . . ?
C1 C2 C3 O25 -134.5(9) . . . . ?
C1 C2 C3 O26 42.3(13) . . . . ?
O38 C11 C10 O35 168.8(10) . . . . ?
O38 C11 C10 O37 -10.8(16) . . . . ?
C4 C5 C6 O30 67.8(13) . . . . ?
C4 C5 C6 O29 -113.7(13) . . . . ?
C4 C5 C6 Na3A -135.4(9) . . . . ?
Na3B O40 C13 O42 14.9(15) . . . . ?
Na3B O40 C13 C12 -164.0(11) . . . . ?
Na3B O29 C6 O30 172.7(10) . . . . ?
Na3B O29 C6 C5 -5.7(19) . . . . ?
Na3B O42 C13 Na2 165.3(10) . . . . ?
Na3B O42 C13 O40 -15.4(15) . . . . ?
Na3B O42 C13 C12 163.5(11) . . . . ?
Na3B O54A O54B Na1 -89(13) . . . 2_676 ?
Na3B O54A O54B Na1 91(13) 2_776 . . 2_676 ?
Na3B O54A O54B Na3B 180.001(3) 2_776 . . . ?
Na3B O54A O54B O54C -29(3) 2_776 . . 2_776 ?
Na3B O54A O54B O54C 151(3) . . . 2_776 ?
Na3B O54A O54C Na1 39.8(15) 2_776 . . 1_655 ?
Na3B O54A O54C Na1 -140.2(15) . . . 1_655 ?
Na3B O54A O54C Na3B 179.998(2) 2_776 . . . ?
Na3B O54A O54C O54B -152(3) . . . 2_776 ?
Na3B O54A O54C O54B 28(3) 2_776 . . 2_776 ?
Na3A O40 C13 O42 35.6(14) . . . . ?
Na3A O40 C13 C12 -143.3(12) . . . . ?
Na3A O29 C6 O30 137.2(12) . . . . ?
Na3A O29 C6 C5 -41.2(19) . . . . ?
Na3A O42 C13 Na2 141.7(10) . . . . ?
Na3A O42 C13 O40 -39.0(15) . . . . ?
Na3A O42 C13 C12 139.9(12) . . . . ?
Na4A Mo3 O12 Na1 -51.7(8) . . . . ?
Na4A Mo3 O13 Na4B -48.8(8) . . . . ?
Na4A O28 C4 O27 -116.7(10) . . . . ?
Na4A O28 C4 C5 62.9(11) . . . . ?
O54B O54A O54C Na1 12(2) 2_776 . . 1_655 ?
O54B O54A O54C Na1 -168(2) . . . 1_655 ?
O54B O54A O54C Na3B -28(3) . . . . ?
O54B O54A O54C Na3B 152(3) 2_776 . . . ?
O54B O54A O54C O54B 180.003(14) . . . 2_776 ?
O54C O54A O54B Na1 119(14) 2_776 . . 2_676 ?
O54C O54A O54B Na1 -61(14) . . . 2_676 ?
O54C O54A O54B Na3B 29(3) . . . . ?
O54C O54A O54B Na3B -151(3) 2_776 . . . ?
O54C O54A O54B Na3A -132(3) 2_776 . . . ?
O54C O54A O54B Na3A 48(3) . . . . ?
O54C O54A O54B O54C 179.998(15) . . . 2_776 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.183
_oxdiff_exptl_absorpt_empirical_full_min 0.561
####################################################################### 
# 
# 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_exp_7360
_database_code_depnum_ccdc_archive 'CCDC 2514650'
loop_
_audit_author_name
_audit_author_address
'Dino Kuzman'
;University of Zagreb
Croatia
;
_audit_update_record             
;
2025-12-10 deposited with the CCDC.	2026-01-20 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2025-06-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Mo6 O24 Te, 2(C6 H16 Co N4 O4), C12 H42 Co2 N8 Na2 O13, 11(H2 O)'
_chemical_formula_sum            'C24 H96 Co4 Mo6 N16 Na2 O56 Te'
_chemical_formula_weight         2490.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co Mo C N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   23.44470(10)
_cell_length_b                   15.34869(6)
_cell_length_c                   20.32150(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.3211(4)
_cell_angle_gamma                90
_cell_volume                     7252.98(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    80775
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      79.7560
_cell_measurement_theta_min      3.4560
_shelx_estimated_absorpt_T_max   0.442
_shelx_estimated_absorpt_T_min   0.085
_exptl_absorpt_coefficient_mu    19.522
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.0522
-1 1 0 0.0339
0 1 -2 0.0929
0 -1 2 0.1022
-5 2 5 0.0622
5 -2 -4 0.1065
1 1 0 0.0177
-1 -1 0 0.0302

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
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
0.9992 -1.0000 0.0001 -0.0192 0.0164 -0.1176
-0.9992 1.0000 -0.0001 0.0192 -0.0164 0.1176
0.0003 1.0002 -1.9994 0.1560 -0.0733 0.0609
-0.0003 -1.0002 1.9994 -0.1560 0.0733 -0.0609
-4.9972 1.9996 4.9983 -0.2959 0.1341 0.3976
4.9975 -1.9996 -3.9986 0.2200 -0.1303 -0.3901
1.0009 1.0001 -0.0000 -0.0110 -0.1148 0.0341
-1.0009 -1.0001 0.0000 0.0110 0.1148 -0.0341

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            128517
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.181
_diffrn_reflns_theta_min         3.802
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00 -30.00   0.50    0.15    --  -47.74 -69.00-173.00   52
  2  ω     30.00  56.00   0.50    0.15    --   47.74  69.00 -41.00   52
  3  ω    -23.00  65.00   0.50    0.15    --   47.74 -69.00-173.00  176
  4  ω     75.00 100.00   0.50    0.15    --   47.74  69.00 -41.00   50
  5  ω    -76.00 -51.00   0.50    0.60    --  -91.75  69.00 -41.00   50
  6  ω    -98.00 -72.00   0.50    0.60    --  -91.75 -69.00-173.00   52
  7  ω   -156.00-130.00   0.50    0.60    --  -91.75 -69.00-173.00   52
  8  ω     97.00 170.00   0.50    0.60    --  113.25  69.00 -41.00  146
  9  ω    -57.00 -32.00   0.50    0.15    --   14.00 162.00 135.57   50
 10  ω    -15.00  15.00   0.50    0.15    --   14.00  99.00  47.95   60
 11  ω    -10.00  17.00   0.50    0.15    --   22.00  97.00 120.71   54
 12  ω      0.00  25.00   0.50    0.15    --   26.00  85.00 -45.40   50
 13  ω     -2.00  23.00   0.50    0.15    --   26.00  89.00 -13.10   50
 14  ω      5.00  30.00   0.50    0.15    --   30.00  82.00  23.78   50
 15  ω     13.00  38.00   0.50    0.15    --   34.00  74.00   5.16   50
 16  ω     17.00  42.00   0.50    0.15    --   38.00  73.00-140.58   50
 17  ω     17.00  42.00   0.50    0.15    --   38.00  73.00 127.94   50
 18  ω     18.00  43.00   0.50    0.15    --   38.00  71.00  -4.26   50
 19  ω     17.00  42.00   0.50    0.15    --   38.00  72.00  85.22   50
 20  ω     29.00  72.00   0.50    0.15    --   46.00  66.00  -2.08   86
 21  ω     33.00  59.00   0.50    0.15    --   46.00  65.00 157.98   52
 22  ω     80.00 106.00   0.50    0.15    --   46.00  66.00  -2.08   52
 23  ω   -118.00 -92.00   0.50    0.15    --  -47.74 -77.00  60.00   52
 24  ω    -11.00  25.00   0.50    0.15    --  -47.74  69.00 -41.00   72
 25  ω    -55.00 -17.00   0.50    0.15    --  -47.74  69.00 -41.00   76
 26  ω    -69.00 -35.00   0.50    0.15    --  -47.74 -19.00-180.00   68
 27  ω     31.00  57.00   0.50    0.15    --   47.74  65.00 -87.33   52
 28  ω     32.00  59.00   0.50    0.15    --   47.74  63.00 -57.48   54
 29  ω     35.00  94.00   0.50    0.15    --   47.74-125.00   0.00  118
 30  ω     36.00  84.00   0.50    0.15    --   47.74  19.00 -30.00   96
 31  ω     33.00  58.00   0.50    0.15    --   50.00  64.00  42.64   50
 32  ω     34.00  71.00   0.50    0.15    --   50.00  64.00-133.10   74
 33  ω     38.00  64.00   0.50    0.15    --   54.00  66.00  41.43   52
 34  ω     36.00  67.00   0.50    0.15    --   54.00  65.00-177.60   62
 35  ω     83.00 111.00   0.50    0.15    --   54.00  65.00-177.60   56
 36  ω     36.00  61.00   0.50    0.15    --   54.00  65.00  95.59   50
 37  ω     46.00  76.00   0.50    0.15    --   62.00  65.00 110.43   60
 38  ω    100.00 133.00   0.50    0.15    --   62.00  65.00 110.43   66
 39  ω    -73.00 -48.00   0.50    0.15    --  -66.00 -66.00-160.74   50
 40  ω    -76.00 -50.00   0.50    0.15    --  -66.00 -63.00 124.15   52
 41  ω   -139.00 -91.00   0.50    0.15    --  -66.00 -63.00 124.15   96
 42  ω    -75.00 -49.00   0.50    0.15    --  -66.00 -64.00 177.49   52
 43  ω    -75.00 -49.00   0.50    0.15    --  -66.00 -66.00 -64.36   52
 44  ω    -77.00 -48.00   0.50    0.15    --  -66.00 -65.00  92.22   58
 45  ω     48.00  75.00   0.50    0.15    --   66.00  66.00  46.36   54
 46  ω    -79.00 -53.00   0.50    0.60    --  -70.00 -66.00  30.97   52
 47  ω    -81.00 -52.00   0.50    0.60    --  -70.00 -66.00 -24.97   58
 48  ω    -77.00 -51.00   0.50    0.60    --  -70.00 -67.00 153.37   52
 49  ω    -78.00 -51.00   0.50    0.60    --  -70.00 -67.00 -72.52   54
 50  ω    -81.00 -56.00   0.50    0.60    --  -74.00 -66.00 -34.73   50
 51  ω   -145.00-119.00   0.50    0.60    --  -74.00 -66.00 -34.73   52
 52  ω    -82.00 -57.00   0.50    0.60    --  -74.00 -62.00 173.17   50
 53  ω    -83.00 -57.00   0.50    0.60    --  -74.00 -62.00 -89.42   52
 54  ω    -84.00 -58.00   0.50    0.60    --  -74.00 -64.00  55.32   52
 55  ω    -84.00 -58.00   0.50    0.60    --  -74.00 -64.00 -97.89   52
 56  ω    -82.00 -56.00   0.50    0.60    --  -74.00 -65.00-111.66   52
 57  ω    -82.00 -56.00   0.50    0.60    --  -74.00 -66.00-125.94   52
 58  ω    -81.00 -56.00   0.50    0.60    --  -74.00 -65.00  69.75   50
 59  ω    -86.00 -60.00   0.50    0.60    --  -78.00 -64.00 112.70   52
 60  ω    -89.00 -64.00   0.50    0.60    --  -82.00 -64.00 152.48   50
 61  ω    -91.00 -65.00   0.50    0.60    --  -82.00 -63.00  23.87   52
 62  ω    -91.00 -65.00   0.50    0.60    --  -82.00 -65.00  12.76   52
 63  ω   -153.00-122.00   0.50    0.60    --  -86.00 -61.00  38.85   62
 64  ω    -99.00 -73.00   0.50    0.60    --  -86.00 -61.00  38.85   52
 65  ω    -94.00 -68.00   0.50    0.60    --  -86.00 -65.00 -91.53   52
 66  ω   -162.00-118.00   0.50    0.60    --  -90.00 -66.00 -60.42   88
 67  ω    -98.00 -72.00   0.50    0.60    --  -90.00 -66.00 -60.42   52
 68  ω   -109.00 -73.00   0.50    0.60    --  -90.00 -65.00   1.83   72
 69  ω    -98.00 -72.00   0.50    0.60    --  -90.00 -64.00 155.24   52
 70  ω    -98.00 -72.00   0.50    0.60    --  -90.00 -66.00-160.11   52
 71  ω    -99.00 -74.00   0.50    0.60    --  -91.75 -63.00-144.43   50
 72  ω   -100.00 -74.00   0.50    0.60    --  -91.75 -64.00  16.63   52
 73  ω   -163.00-137.00   0.50    0.60    --  -91.75 -64.00  16.63   52
 74  ω   -100.00 -74.00   0.50    0.60    --  -91.75 -64.00 -46.06   52
 75  ω   -162.00-137.00   0.50    0.60    --  -91.75 -64.00 -46.06   50
 76  ω   -106.00 -74.00   0.50    0.60    --  -91.75 -65.00 151.97   64
 77  ω    -99.00 -73.00   0.50    0.60    --  -91.75 -67.00  86.99   52
 78  ω   -104.00 -75.00   0.50    0.60    --  -91.75 -65.00 -74.97   58
 79  ω   -162.00-137.00   0.50    0.60    --  -91.75 -65.00 -74.97   50
 80  ω   -105.00 -75.00   0.50    0.60    --  -91.75 -62.00 141.20   60
 81  ω    -99.00 -74.00   0.50    0.60    --  -91.75 -65.00-133.07   50
 82  ω   -101.00 -75.00   0.50    0.60    --  -91.75 -66.00  75.50   52
 83  ω   -108.00 -73.00   0.50    0.60    --  -91.75 -66.00 -11.20   70
 84  ω   -100.00 -74.00   0.50    0.60    --  -91.75 -64.00-112.18   52
 85  ω   -162.00-131.00   0.50    0.60    --  -91.75 -64.00-112.18   62
 86  ω    -99.00 -74.00   0.50    0.60    --  -91.75 -64.00  58.71   50
 87  ω   -161.00-135.00   0.50    0.60    --  -91.75 -66.00 -11.20   52
 88  ω   -100.00 -73.00   0.50    0.60    --  -91.75 -67.00 109.12   54
 89  ω    -99.00 -74.00   0.50    0.60    --  -91.75 -64.00  94.77   50
 90  ω   -100.00 -74.00   0.50    0.60    --  -91.75 -64.00 120.14   52
 91  ω   -100.00 -75.00   0.50    0.60    --  -91.75 -61.00-154.42   50
 92  ω   -107.00 -73.00   0.50    0.60    --  -91.75 -67.00 -27.98   68
 93  ω   -101.00 -75.00   0.50    0.60    --  -91.75 -64.00-124.60   52
 94  ω   -110.00 -74.00   0.50    0.60    --  -91.75 -64.00   9.75   72
 95  ω   -163.00-124.00   0.50    0.60    --  -91.75 -64.00   9.75   78
 96  ω     91.00 118.00   0.50    0.60    --  113.25  77.00  60.00   54
 97  ω     97.00 155.00   0.50    0.60    --  113.25  61.00 -60.00  116
 98  ω     91.00 174.00   0.50    0.60    --  113.25  77.00 120.00  166
 99  ω     78.00 106.00   0.50    0.60    --  113.25 -95.00  90.00   56
100  ω     42.00  71.00   0.50    0.60    --  113.25 -95.00  90.00   58
101  ω    130.00 178.00   0.50    0.60    --  113.25  45.00  90.00   96
102  ω     44.00 100.00   0.50    0.60    --  113.25 -95.00 -90.00  112
103  ω     86.00 111.00   0.50    0.60    --  113.25-125.00 -30.00   50
104  ω     45.00  71.00   0.50    0.60    --  113.25-125.00 -30.00   52
105  ω     82.00 111.00   0.50    0.60    --  113.25-125.00 150.00   58
106  ω     98.00 129.00   0.50    0.60    --  113.25  61.00-180.00   62
107  ω    130.00 175.00   0.50    0.60    --  113.25  77.00-120.00   90
108  ω    129.00 155.00   0.50    0.60    --  113.25  61.00 120.00   52
109  ω     94.00 121.00   0.50    0.60    --  113.25  77.00-120.00   54
110  ω    141.00 177.00   0.50    0.60    --  113.25  77.00   0.00   72
111  ω     98.00 126.00   0.50    0.60    --  113.25  61.00 120.00   56
112  ω     42.00  79.00   0.50    0.60    --  113.25-125.00 150.00   74
113  ω     93.00 135.00   0.50    0.60    --  113.25  77.00   0.00   84
114  ω    108.00 133.00   0.50    0.60    --  113.25  30.00-180.00   50
115  ω    153.00 178.00   0.50    0.60    --  113.25  30.00-180.00   50
116  ω     74.00 106.00   0.50    0.60    --  113.25 -95.00-180.00   64
117  ω     43.00  69.00   0.50    0.60    --  113.25 -95.00-180.00   52
118  ω     42.00 111.00   0.50    0.60    --  113.25-125.00   0.00  138
119  ω    105.00 145.00   0.50    0.60    --  113.25  61.00-120.00   80
120  ω    148.00 178.00   0.50    0.60    --  113.25  30.00 150.00   60
121  ω     42.00 105.00   0.50    0.60    --  113.25 -77.00 120.00  126
122  ω     43.00  95.00   0.50    0.60    --  113.25 -77.00 -90.00  104
123  ω    153.00 178.00   0.50    0.60    --  113.25  77.00  30.00   50
124  ω    101.00 126.00   0.50    0.60    --  113.25  61.00  90.00   50
125  ω     92.00 133.00   0.50    0.60    --  113.25  77.00  30.00   82
126  ω     72.00 106.00   0.50    0.60    --  113.25 -95.00-150.00   68
127  ω     97.00 158.00   0.50    0.60    --  113.25  61.00 -90.00  122
128  ω    131.00 174.00   0.50    0.60    --  113.25  61.00  60.00   86
129  ω     44.00  71.00   0.50    0.60    --  113.25-125.00  30.00   54
130  ω     80.00 109.00   0.50    0.60    --  113.25-125.00  30.00   58
131  ω     97.00 163.00   0.50    0.60    --  113.25  61.00   0.00  132
132  ω    141.00 178.00   0.50    0.60    --  113.25  77.00  60.00   74
133  ω    141.00 176.00   0.50    0.60    --  113.25  77.00 -30.00   70
134  ω     97.00 128.00   0.50    0.60    --  113.25  61.00  60.00   62
135  ω     91.00 135.00   0.50    0.60    --  113.25  77.00 -30.00   88
136  ω     92.00 172.00   0.50    0.60    --  113.25  77.00 -90.00  160
137  ω     78.00 111.00   0.50    0.60    --  113.25-125.00 -60.00   66
138  ω     93.00 140.00   0.50    0.60    --  113.25  77.00-150.00   94
139  ω    140.00 178.00   0.50    0.60    --  113.25  77.00 150.00   76
140  ω     91.00 173.00   0.50    0.60    --  113.25  77.00-180.00  164
141  ω     92.00 131.00   0.50    0.60    --  113.25  77.00 150.00   78
142  ω     81.00 106.00   0.50    0.60    --  113.25 -95.00   0.00   50
143  ω     46.00  78.00   0.50    0.60    --  113.25 -77.00-150.00   64
144  ω    137.00 166.00   0.50    0.60    --  113.25  77.00 -60.00   58
145  ω     67.00 111.00   0.50    0.60    --  113.25-125.00-180.00   88
146  ω     93.00 128.00   0.50    0.60    --  113.25  77.00 -60.00   70
147  ω     42.00  69.00   0.50    0.60    --  113.25 -95.00   0.00   54
148  ω     42.00  68.00   0.50    0.60    --  113.25-125.00 -60.00   52
149  ω     98.00 155.00   0.50    0.60    --  113.25 125.00-150.00  114
150  ω    100.00 165.00   0.50    0.60    --  113.25  61.00-150.00  130
151  ω     83.00 110.00   0.50    0.60    --  113.25-125.00  90.00   54
152  ω     47.00  78.00   0.50    0.60    --  113.25-125.00  90.00   62
153  ω     43.00  80.00   0.50    0.60    --  113.25 -77.00   0.00   74
154  ω    103.00 170.00   0.50    0.60    --  113.25  61.00  30.00  134
155  ω     81.00 109.00   0.50    0.60    --  113.25-125.00 120.00   56
156  ω    148.00 173.00   0.50    0.60    --  113.25  77.00  90.00   50
157  ω     91.00 132.00   0.50    0.60    --  113.25  77.00  90.00   82
158  ω     43.00  69.00   0.50    0.60    --  113.25-125.00 120.00   52
159  ω     44.00  69.00   0.50    0.60    --  113.25 -61.00 150.00   50
160  ω     42.00  80.00   0.50    0.60    --  113.25 -95.00  60.00   76
161  ω     42.00  67.00   0.50    0.60    --  113.25 -69.00-173.00   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      -0.0151096000
_diffrn_orient_matrix_UB_12      0.0041350000
_diffrn_orient_matrix_UB_13      -0.0759683000
_diffrn_orient_matrix_UB_21      -0.0492014000
_diffrn_orient_matrix_UB_22      -0.0655561000
_diffrn_orient_matrix_UB_23      0.0038721000
_diffrn_orient_matrix_UB_31      -0.0417164000
_diffrn_orient_matrix_UB_32      0.0758893000
_diffrn_orient_matrix_UB_33      0.0074734000
_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                7679
_reflns_number_total             7832
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 41.123a 64-bit (release 20-01-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.075
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7832
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.054
_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)+(0.0557P)²+42.4638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0917
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Na1-H22A \\sim Na1-H22B
 with sigma of 0.02
 Na1-H22C \\sim Na1-H22D
 with sigma of 0.02
 Na1-H23C \\sim Na1-H23D
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(O22B) = Uanis(O22A)
Uanis(O23A) = Uanis(O23B)
Uanis(O25A) = Uanis(O25B)
Uanis(O29A) = Uanis(O29B)
3. Others
 Sof(O23B)=Sof(H23C)=Sof(H23D)=1-FVAR(1)
 Sof(O23A)=Sof(H23A)=Sof(H23B)=FVAR(1)
 Sof(O25A)=1-FVAR(2)
 Sof(O25B)=FVAR(2)
 Sof(O29A)=1-FVAR(3)
 Sof(O29B)=FVAR(3)
 Fixed Sof: H21A(0.5) H21B(0.5) O22B(0.5) H22A(0.5) H22B(0.5) O22A(0.5)
 H22C(0.5) H22D(0.5) O27(0.5)
4.a Free rotating group:
 O22B(H22A,H22B), O22A(H22C,H22D), O23B(H23C,H23D)
4.b Rotating group:
 O23A(H23A,H23B)
4.c Secondary CH2 refined with riding coordinates:
 N8(H8A,H8B), N5(H5A,H5B), N2(H2A,H2B), N6(H6A,H6B), N4(H4A,H4B), N3(H3A,H3B),
 N7(H7A,H7B), N1(H1A,H1B), O21(H21A,H21B), C12(H12A,H12B), C6(H6C,H6D),
 C11(H11A,H11B), C9(H9A,H9B), C5(H5C,H5D), C10(H10A,H10B), C4(H4C,H4D), C3(H3C,
 H3D)
;
_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
Te1 Te 0.500000 0.500000 0.500000 0.01172(8) Uani 1 2 d S . P . .
Mo3 Mo 0.59400(2) 0.63431(2) 0.44903(2) 0.01535(8) Uani 1 1 d . . . . .
Mo1 Mo 0.52726(2) 0.29109(2) 0.50519(2) 0.01583(8) Uani 1 1 d . . . . .
Mo2 Mo 0.62111(2) 0.42650(2) 0.45582(2) 0.01590(8) Uani 1 1 d . . . . .
Co1 Co 0.35477(2) 0.02277(4) 0.47342(3) 0.01525(12) Uani 1 1 d . . . . .
Co2 Co 0.82650(2) 0.00868(4) 0.29654(3) 0.01625(12) Uani 1 1 d . . . . .
O4 O 0.48070(11) 0.30841(16) 0.57873(12) 0.0182(5) Uani 1 1 d . . . . .
O2 O 0.46174(10) 0.39287(14) 0.47091(11) 0.0148(4) Uani 1 1 d . . . . .
O1 O 0.45836(10) 0.49064(15) 0.57559(12) 0.0147(5) Uani 1 1 d . . . . .
O7 O 0.56778(11) 0.32986(16) 0.43405(12) 0.0188(5) Uani 1 1 d . . . . .
O3 O 0.56271(10) 0.42479(14) 0.53674(11) 0.0147(4) Uani 1 1 d . . . . .
O10 O 0.64052(10) 0.54206(16) 0.49054(12) 0.0177(5) Uani 1 1 d . . . . .
O14 O 0.30830(11) -0.05149(17) 0.41344(14) 0.0246(5) Uani 1 1 d . . . . .
O13 O 0.41090(11) 0.01176(18) 0.41323(14) 0.0234(5) Uani 1 1 d . . . . .
O18 O 0.77482(11) 0.07271(17) 0.23258(12) 0.0218(5) Uani 1 1 d . . . . .
O20 O 0.68137(12) 0.10587(19) 0.21373(13) 0.0272(6) Uani 1 1 d . . . . .
O8 O 0.67498(12) 0.37364(18) 0.50500(14) 0.0256(6) Uani 1 1 d . . . . .
O11 O 0.62920(11) 0.71928(16) 0.49214(13) 0.0216(5) Uani 1 1 d . . . . .
O9 O 0.64295(12) 0.43438(18) 0.37866(13) 0.0247(6) Uani 1 1 d . . . . .
O17 O 0.76139(11) -0.00799(17) 0.34248(12) 0.0207(5) Uani 1 1 d . . . . .
O6 O 0.58067(12) 0.23526(17) 0.55275(13) 0.0251(5) Uani 1 1 d . . . . .
O12 O 0.61636(11) 0.63682(17) 0.37199(12) 0.0211(5) Uani 1 1 d . . . . .
O5 O 0.48519(12) 0.21282(17) 0.46203(13) 0.0247(6) Uani 1 1 d . . . . .
Na1 Na 0.58749(12) 0.1251(3) 0.26434(14) 0.0839(10) Uani 1 1 d D . . . .
O19 O 0.66883(12) 0.0284(2) 0.33408(15) 0.0325(6) Uani 1 1 d . . . . .
N8 N 0.87074(14) -0.0639(2) 0.36175(15) 0.0212(6) Uani 1 1 d . . . . .
H8A H 0.908884 -0.058433 0.358224 0.025 Uiso 1 1 calc R U . . .
H8B H 0.864832 -0.047005 0.403273 0.025 Uiso 1 1 calc R U . . .
N5 N 0.84687(14) 0.1160(2) 0.34519(15) 0.0237(6) Uani 1 1 d . . . . .
H5A H 0.814481 0.145437 0.352095 0.028 Uiso 1 1 calc R U . . .
H5B H 0.867074 0.103488 0.385337 0.028 Uiso 1 1 calc R U . . .
O16 O 0.31201(13) -0.1226(2) 0.31831(16) 0.0357(7) Uani 1 1 d . . . . .
N2 N 0.38914(16) -0.0766(2) 0.52418(17) 0.0282(7) Uani 1 1 d . . . . .
H2A H 0.365087 -0.095518 0.552957 0.034 Uiso 1 1 calc R U . . .
H2B H 0.394847 -0.121172 0.496220 0.034 Uiso 1 1 calc R U . . .
N6 N 0.89177(14) 0.0332(2) 0.24979(16) 0.0237(6) Uani 1 1 d . . . . .
H6A H 0.914741 -0.014671 0.250678 0.028 Uiso 1 1 calc R U . . .
H6B H 0.879214 0.045993 0.206642 0.028 Uiso 1 1 calc R U . . .
N4 N 0.32054(13) 0.12616(19) 0.42735(15) 0.0192(6) Uani 1 1 d . . . . .
H4A H 0.342069 0.174125 0.439763 0.023 Uiso 1 1 calc R U . . .
H4B H 0.319212 0.119389 0.382694 0.023 Uiso 1 1 calc R U . . .
O15 O 0.42295(15) -0.0589(3) 0.31999(17) 0.0452(9) Uani 1 1 d . . . . .
N3 N 0.29314(14) 0.0311(2) 0.52793(16) 0.0235(6) Uani 1 1 d . . . . .
H3A H 0.266950 -0.011884 0.516687 0.028 Uiso 1 1 calc R U . . .
H3B H 0.307460 0.024155 0.571378 0.028 Uiso 1 1 calc R U . . .
N7 N 0.80935(14) -0.0984(2) 0.24565(16) 0.0233(6) Uani 1 1 d . . . . .
H7A H 0.771577 -0.112362 0.245192 0.028 Uiso 1 1 calc R U . . .
H7B H 0.816198 -0.090178 0.203012 0.028 Uiso 1 1 calc R U . . .
N1 N 0.40752(13) 0.0951(2) 0.53213(16) 0.0217(6) Uani 1 1 d . . . . .
H1A H 0.432385 0.122887 0.508283 0.026 Uiso 1 1 calc R U . . .
H1B H 0.387405 0.136193 0.551856 0.026 Uiso 1 1 calc R U . . .
C8 C 0.72352(16) 0.0735(2) 0.24730(17) 0.0201(7) Uani 1 1 d . . . . .
C7 C 0.71590(16) 0.0278(2) 0.31335(18) 0.0209(7) Uani 1 1 d . . . . .
O28 O 0.4922(3) 0.2069(3) 0.6847(2) 0.0678(13) Uani 1 1 d . . . . .
C2 C 0.33289(17) -0.0752(2) 0.3638(2) 0.0240(7) Uani 1 1 d . . . . .
O21 O 0.500000 0.0230(4) 0.250000 0.0647(18) Uani 1 2 d S T P A .
H21A H 0.500510 -0.014539 0.210452 0.097 Uiso 0.5 1 calc R U P . .
H21B H 0.499490 -0.014539 0.289547 0.097 Uiso 0.5 1 calc R U P . .
C12 C 0.8526(2) -0.1560(3) 0.3504(2) 0.0290(8) Uani 1 1 d . . . . .
H12A H 0.815652 -0.166761 0.367852 0.035 Uiso 1 1 calc R U . . .
H12B H 0.881935 -0.196005 0.372955 0.035 Uiso 1 1 calc R U . . .
O26 O 0.75318(18) 0.2688(3) 0.6451(3) 0.0726(15) Uani 1 1 d . . . . .
C6 C 0.26159(17) 0.1369(3) 0.4453(2) 0.0284(8) Uani 1 1 d . . . . .
H6C H 0.234758 0.096102 0.419404 0.034 Uiso 1 1 calc R U . . .
H6D H 0.247808 0.197145 0.435913 0.034 Uiso 1 1 calc R U . . .
C1 C 0.39468(16) -0.0386(3) 0.3638(2) 0.0269(8) Uani 1 1 d . . . . .
C11 C 0.8459(2) -0.1705(3) 0.2761(2) 0.0304(9) Uani 1 1 d . . . . .
H11A H 0.883892 -0.169795 0.259768 0.036 Uiso 1 1 calc R U . . .
H11B H 0.827331 -0.227454 0.264711 0.036 Uiso 1 1 calc R U . . .
C9 C 0.8824(2) 0.1700(3) 0.3053(2) 0.0337(9) Uani 1 1 d . . . . .
H9A H 0.902266 0.216828 0.332807 0.040 Uiso 1 1 calc R U . . .
H9B H 0.858088 0.196931 0.267226 0.040 Uiso 1 1 calc R U . . .
C5 C 0.26484(16) 0.1176(3) 0.5181(2) 0.0262(8) Uani 1 1 d . . . . .
H5C H 0.287680 0.162774 0.544387 0.031 Uiso 1 1 calc R U . . .
H5D H 0.225842 0.115967 0.531823 0.031 Uiso 1 1 calc R U . . .
C10 C 0.92542(18) 0.1083(3) 0.2813(2) 0.0333(9) Uani 1 1 d . . . . .
H10A H 0.946918 0.137531 0.248715 0.040 Uiso 1 1 calc R U . . .
H10B H 0.953194 0.087995 0.319001 0.040 Uiso 1 1 calc R U . . .
C4 C 0.4436(2) -0.0499(3) 0.5606(3) 0.0459(13) Uani 1 1 d . . . . .
H4C H 0.453641 -0.089022 0.599041 0.055 Uiso 1 1 calc R U . . .
H4D H 0.474331 -0.054488 0.531485 0.055 Uiso 1 1 calc R U . . .
C3 C 0.4399(2) 0.0391(3) 0.5834(3) 0.0457(13) Uani 1 1 d . . . . .
H3C H 0.479212 0.062792 0.594963 0.055 Uiso 1 1 calc R U . . .
H3D H 0.420643 0.039839 0.624014 0.055 Uiso 1 1 calc R U . . .
O24 O 0.2748(3) 0.2393(6) 0.6843(4) 0.122(3) Uani 1 1 d . . . . .
O22B O 0.5421(4) 0.1962(5) 0.1815(3) 0.0460(12) Uani 0.5 1 d G . P A 1
H22A H 0.538678 0.252619 0.181808 0.069 Uiso 0.5 1 d DG U P A 1
H22B H 0.545533 0.183514 0.140420 0.069 Uiso 0.5 1 d DG U P A 1
O22A O 0.5122(4) 0.2459(5) 0.1760(3) 0.0460(12) Uani 0.5 1 d G . P A -1
H22C H 0.516624 0.300034 0.188358 0.069 Uiso 0.5 1 d DG U P A -1
H22D H 0.475903 0.235385 0.177075 0.069 Uiso 0.5 1 d DG U P A -1
O27 O 0.7824(4) 0.2955(5) 0.5167(5) 0.056(2) Uani 0.5 1 d . . P . .
O23A O 0.3628(4) -0.2088(5) 0.6248(5) 0.0437(17) Uani 0.569(10) 1 d . . P B 1
H23A H 0.325684 -0.211304 0.625172 0.066 Uiso 0.569(10) 1 d R U P B 1
H23B H 0.373743 -0.263076 0.626080 0.066 Uiso 0.569(10) 1 d R U P B 1
O23B O 0.3855(5) -0.2066(7) 0.6516(7) 0.0437(17) Uani 0.431(10) 1 d G . P B 2
H23C H 0.420660 -0.224711 0.651943 0.066 Uiso 0.431(10) 1 d DG U P B 2
H23D H 0.368405 -0.221110 0.612629 0.066 Uiso 0.431(10) 1 d DG U P B 2
O25B O 0.3763(4) 0.1532(5) 0.6868(6) 0.085(3) Uani 0.621(11) 1 d . . P C 1
O25A O 0.3477(7) 0.1780(9) 0.6554(11) 0.085(3) Uani 0.379(11) 1 d . . P C 2
O29B O 0.9908(3) -0.0782(5) 0.3111(3) 0.0318(11) Uani 0.567(8) 1 d . . P D 1
O29A O 0.9826(4) -0.1220(6) 0.3160(4) 0.0318(11) Uani 0.433(8) 1 d . . P D 2


_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
Te1 O2 1.929(2) 5_666 ?
Te1 O2 1.929(2) . ?
Te1 O1 1.928(2) . ?
Te1 O1 1.927(2) 5_666 ?
Te1 O3 1.942(2) 5_666 ?
Te1 O3 1.942(2) . ?
Mo3 O4 1.976(2) 5_666 ?
Mo3 O2 2.252(2) 5_666 ?
Mo3 O1 2.298(2) 5_666 ?
Mo3 O10 1.916(2) . ?
Mo3 O11 1.722(3) . ?
Mo3 O12 1.714(2) . ?
Mo1 O4 1.978(2) . ?
Mo1 O2 2.239(2) . ?
Mo1 O7 1.923(2) . ?
Mo1 O3 2.275(2) . ?
Mo1 O6 1.711(3) . ?
Mo1 O5 1.722(3) . ?
Mo2 O1 2.279(2) 5_666 ?
Mo2 O7 1.954(2) . ?
Mo2 O3 2.270(2) . ?
Mo2 O10 1.941(2) . ?
Mo2 O8 1.712(3) . ?
Mo2 O9 1.715(3) . ?
Co1 O14 1.906(3) . ?
Co1 O13 1.915(3) . ?
Co1 N2 1.957(3) . ?
Co1 N4 1.961(3) . ?
Co1 N3 1.933(3) . ?
Co1 N1 1.952(3) . ?
Co2 O18 1.929(3) . ?
Co2 O17 1.905(3) . ?
Co2 N8 1.929(3) . ?
Co2 N5 1.949(3) . ?
Co2 N6 1.938(3) . ?
Co2 N7 1.956(3) . ?
O14 C2 1.277(5) . ?
O13 C1 1.286(5) . ?
O18 C8 1.276(5) . ?
O20 Na1 2.562(4) . ?
O20 C8 1.231(5) . ?
O17 C7 1.276(5) . ?
Na1 Na1 4.069(6) 2_655 ?
Na1 O19 2.676(5) . ?
Na1 O21 2.568(4) . ?
Na1 O22B 2.168(8) . ?
Na1 O22A 2.994(8) . ?
Na1 O23A 2.724(10) 5_656 ?
Na1 O23B 2.146(13) 5_656 ?
O19 C7 1.230(5) . ?
N8 H8A 0.9100 . ?
N8 H8B 0.9100 . ?
N8 C12 1.487(5) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 C9 1.488(5) . ?
O16 C2 1.228(5) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C4 1.451(6) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 C10 1.494(5) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C6 1.483(5) . ?
O15 C1 1.217(5) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C5 1.487(5) . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N7 C11 1.485(5) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C3 1.484(5) . ?
C8 C7 1.545(5) . ?
C2 C1 1.554(5) . ?
O21 H21A 0.9900 . ?
O21 H21B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.515(6) . ?
C6 H6C 0.9900 . ?
C6 H6D 0.9900 . ?
C6 C5 1.500(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.509(7) . ?
C5 H5C 0.9900 . ?
C5 H5D 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
C4 C3 1.449(7) . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
O22B H22A 0.8700 . ?
O22B H22B 0.8700 . ?
O22B O22A 1.033(10) . ?
O22A H22C 0.8700 . ?
O22A H22D 0.8700 . ?
O23A H23A 0.8710 . ?
O23A H23B 0.8710 . ?
O23B H23C 0.8700 . ?
O23B H23D 0.8700 . ?

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
O2 Te1 O2 180.0 . 5_666 ?
O2 Te1 O3 84.89(10) 5_666 5_666 ?
O2 Te1 O3 84.89(10) . . ?
O2 Te1 O3 95.11(10) . 5_666 ?
O2 Te1 O3 95.11(10) 5_666 . ?
O1 Te1 O2 94.72(10) 5_666 . ?
O1 Te1 O2 94.72(10) . 5_666 ?
O1 Te1 O2 85.28(10) . . ?
O1 Te1 O2 85.28(10) 5_666 5_666 ?
O1 Te1 O1 180.00(19) 5_666 . ?
O1 Te1 O3 85.13(10) 5_666 . ?
O1 Te1 O3 94.87(10) . . ?
O1 Te1 O3 94.87(10) 5_666 5_666 ?
O1 Te1 O3 85.13(10) . 5_666 ?
O3 Te1 O3 180.0 . 5_666 ?
O4 Mo3 O2 73.37(9) 5_666 5_666 ?
O4 Mo3 O1 83.09(10) 5_666 5_666 ?
O2 Mo3 O1 70.09(8) 5_666 5_666 ?
O10 Mo3 O4 152.66(10) . 5_666 ?
O10 Mo3 O2 83.98(9) . 5_666 ?
O10 Mo3 O1 74.77(9) . 5_666 ?
O11 Mo3 O4 99.09(11) . 5_666 ?
O11 Mo3 O2 93.28(10) . 5_666 ?
O11 Mo3 O1 162.00(11) . 5_666 ?
O11 Mo3 O10 97.28(11) . . ?
O12 Mo3 O4 95.30(11) . 5_666 ?
O12 Mo3 O2 159.64(11) . 5_666 ?
O12 Mo3 O1 92.12(10) . 5_666 ?
O12 Mo3 O10 101.28(11) . . ?
O12 Mo3 O11 105.38(12) . . ?
O4 Mo1 O2 73.65(9) . . ?
O4 Mo1 O3 83.27(9) . . ?
O2 Mo1 O3 70.72(8) . . ?
O7 Mo1 O4 154.12(10) . . ?
O7 Mo1 O2 86.29(10) . . ?
O7 Mo1 O3 74.63(9) . . ?
O6 Mo1 O4 94.31(12) . . ?
O6 Mo1 O2 161.59(11) . . ?
O6 Mo1 O7 100.57(12) . . ?
O6 Mo1 O3 94.45(11) . . ?
O6 Mo1 O5 105.60(13) . . ?
O5 Mo1 O4 98.23(12) . . ?
O5 Mo1 O2 90.15(11) . . ?
O5 Mo1 O7 97.98(11) . . ?
O5 Mo1 O3 159.68(11) . . ?
O7 Mo2 O1 83.31(10) . 5_666 ?
O7 Mo2 O3 74.20(9) . . ?
O3 Mo2 O1 70.26(8) . 5_666 ?
O10 Mo2 O1 74.77(9) . 5_666 ?
O10 Mo2 O7 152.80(10) . . ?
O10 Mo2 O3 83.24(9) . . ?
O8 Mo2 O1 160.74(11) . 5_666 ?
O8 Mo2 O7 100.11(12) . . ?
O8 Mo2 O3 92.28(11) . . ?
O8 Mo2 O10 95.71(12) . . ?
O8 Mo2 O9 106.46(13) . . ?
O9 Mo2 O1 91.91(11) . 5_666 ?
O9 Mo2 O7 95.95(12) . . ?
O9 Mo2 O3 160.26(11) . . ?
O9 Mo2 O10 100.63(12) . . ?
O14 Co1 O13 85.53(11) . . ?
O14 Co1 N2 91.97(14) . . ?
O14 Co1 N4 90.74(13) . . ?
O14 Co1 N3 89.88(13) . . ?
O14 Co1 N1 175.59(13) . . ?
O13 Co1 N2 89.86(14) . . ?
O13 Co1 N4 92.25(12) . . ?
O13 Co1 N3 175.06(13) . . ?
O13 Co1 N1 90.41(13) . . ?
N2 Co1 N4 176.69(14) . . ?
N3 Co1 N2 92.11(15) . . ?
N3 Co1 N4 85.99(13) . . ?
N3 Co1 N1 94.23(14) . . ?
N1 Co1 N2 86.28(15) . . ?
N1 Co1 N4 91.15(13) . . ?
O18 Co2 N5 90.21(13) . . ?
O18 Co2 N6 92.18(12) . . ?
O18 Co2 N7 90.16(13) . . ?
O17 Co2 O18 85.69(11) . . ?
O17 Co2 N8 88.86(12) . . ?
O17 Co2 N5 91.42(13) . . ?
O17 Co2 N6 176.50(13) . . ?
O17 Co2 N7 91.30(13) . . ?
N8 Co2 O18 173.40(13) . . ?
N8 Co2 N5 93.66(14) . . ?
N8 Co2 N6 93.44(14) . . ?
N8 Co2 N7 86.24(14) . . ?
N5 Co2 N7 177.28(14) . . ?
N6 Co2 N5 85.80(14) . . ?
N6 Co2 N7 91.50(14) . . ?
Mo3 O4 Mo1 113.48(11) 5_666 . ?
Te1 O2 Mo3 103.09(10) . 5_666 ?
Te1 O2 Mo1 103.04(10) . . ?
Mo1 O2 Mo3 94.84(9) . 5_666 ?
Te1 O1 Mo3 101.51(10) . 5_666 ?
Te1 O1 Mo2 102.37(10) . 5_666 ?
Mo2 O1 Mo3 90.56(9) 5_666 5_666 ?
Mo1 O7 Mo2 115.34(12) . . ?
Te1 O3 Mo1 101.32(10) . . ?
Te1 O3 Mo2 102.21(10) . . ?
Mo2 O3 Mo1 92.22(8) . . ?
Mo3 O10 Mo2 114.91(12) . . ?
C2 O14 Co1 113.4(2) . . ?
C1 O13 Co1 113.1(2) . . ?
C8 O18 Co2 112.1(2) . . ?
C8 O20 Na1 119.6(2) . . ?
C7 O17 Co2 112.9(2) . . ?
O20 Na1 Na1 147.60(14) . 2_655 ?
O20 Na1 O19 63.77(12) . . ?
O20 Na1 O21 126.77(18) . . ?
O20 Na1 O22A 107.55(19) . . ?
O20 Na1 O23A 95.0(2) . 5_656 ?
O19 Na1 Na1 135.51(11) . 2_655 ?
O19 Na1 O22A 170.7(2) . . ?
O19 Na1 O23A 67.8(2) . 5_656 ?
O21 Na1 Na1 37.61(13) . 2_655 ?
O21 Na1 O19 103.10(17) . . ?
O21 Na1 O22A 84.8(2) . . ?
O21 Na1 O23A 129.3(2) . 5_656 ?
O22B Na1 O20 96.2(3) . . ?
O22B Na1 Na1 60.2(2) . 2_655 ?
O22B Na1 O19 159.5(3) . . ?
O22B Na1 O21 85.0(2) . . ?
O22B Na1 O22A 14.0(3) . . ?
O22B Na1 O23A 121.4(3) . 5_656 ?
O22A Na1 Na1 53.69(17) . 2_655 ?
O23A Na1 Na1 115.9(2) 5_656 2_655 ?
O23A Na1 O22A 111.2(3) 5_656 . ?
O23B Na1 O20 101.8(3) 5_656 . ?
O23B Na1 O19 77.5(4) 5_656 . ?
O23B Na1 O21 126.6(3) 5_656 . ?
C7 O19 Na1 115.7(2) . . ?
Co2 N8 H8A 109.9 . . ?
Co2 N8 H8B 109.9 . . ?
H8A N8 H8B 108.3 . . ?
C12 N8 Co2 108.9(2) . . ?
C12 N8 H8A 109.9 . . ?
C12 N8 H8B 109.9 . . ?
Co2 N5 H5A 110.1 . . ?
Co2 N5 H5B 110.1 . . ?
H5A N5 H5B 108.4 . . ?
C9 N5 Co2 108.2(2) . . ?
C9 N5 H5A 110.1 . . ?
C9 N5 H5B 110.1 . . ?
Co1 N2 H2A 109.9 . . ?
Co1 N2 H2B 109.9 . . ?
H2A N2 H2B 108.3 . . ?
C4 N2 Co1 109.0(3) . . ?
C4 N2 H2A 109.9 . . ?
C4 N2 H2B 109.9 . . ?
Co2 N6 H6A 109.6 . . ?
Co2 N6 H6B 109.6 . . ?
H6A N6 H6B 108.1 . . ?
C10 N6 Co2 110.3(2) . . ?
C10 N6 H6A 109.6 . . ?
C10 N6 H6B 109.6 . . ?
Co1 N4 H4A 110.1 . . ?
Co1 N4 H4B 110.1 . . ?
H4A N4 H4B 108.4 . . ?
C6 N4 Co1 108.1(2) . . ?
C6 N4 H4A 110.1 . . ?
C6 N4 H4B 110.1 . . ?
Co1 N3 H3A 109.8 . . ?
Co1 N3 H3B 109.8 . . ?
H3A N3 H3B 108.2 . . ?
C5 N3 Co1 109.6(2) . . ?
C5 N3 H3A 109.8 . . ?
C5 N3 H3B 109.8 . . ?
Co2 N7 H7A 109.7 . . ?
Co2 N7 H7B 109.7 . . ?
H7A N7 H7B 108.2 . . ?
C11 N7 Co2 109.7(2) . . ?
C11 N7 H7A 109.7 . . ?
C11 N7 H7B 109.7 . . ?
Co1 N1 H1A 109.9 . . ?
Co1 N1 H1B 109.9 . . ?
H1A N1 H1B 108.3 . . ?
C3 N1 Co1 109.1(3) . . ?
C3 N1 H1A 109.9 . . ?
C3 N1 H1B 109.9 . . ?
O18 C8 C7 114.6(3) . . ?
O20 C8 O18 126.0(3) . . ?
O20 C8 C7 119.4(3) . . ?
O17 C7 C8 114.6(3) . . ?
O19 C7 O17 125.3(3) . . ?
O19 C7 C8 120.1(3) . . ?
O14 C2 C1 114.3(3) . . ?
O16 C2 O14 125.9(4) . . ?
O16 C2 C1 119.7(4) . . ?
Na1 O21 Na1 104.8(3) 2_655 . ?
Na1 O21 H21A 110.8 2_655 . ?
Na1 O21 H21A 110.8 . . ?
Na1 O21 H21B 110.8 2_655 . ?
Na1 O21 H21B 110.8 . . ?
H21A O21 H21B 108.9 . . ?
N8 C12 H12A 110.4 . . ?
N8 C12 H12B 110.4 . . ?
N8 C12 C11 106.6(3) . . ?
H12A C12 H12B 108.6 . . ?
C11 C12 H12A 110.4 . . ?
C11 C12 H12B 110.4 . . ?
N4 C6 H6C 110.4 . . ?
N4 C6 H6D 110.4 . . ?
N4 C6 C5 106.8(3) . . ?
H6C C6 H6D 108.6 . . ?
C5 C6 H6C 110.4 . . ?
C5 C6 H6D 110.4 . . ?
O13 C1 C2 113.6(3) . . ?
O15 C1 O13 126.2(4) . . ?
O15 C1 C2 120.2(4) . . ?
N7 C11 C12 106.7(3) . . ?
N7 C11 H11A 110.4 . . ?
N7 C11 H11B 110.4 . . ?
C12 C11 H11A 110.4 . . ?
C12 C11 H11B 110.4 . . ?
H11A C11 H11B 108.6 . . ?
N5 C9 H9A 110.6 . . ?
N5 C9 H9B 110.6 . . ?
N5 C9 C10 105.6(3) . . ?
H9A C9 H9B 108.8 . . ?
C10 C9 H9A 110.6 . . ?
C10 C9 H9B 110.6 . . ?
N3 C5 C6 105.9(3) . . ?
N3 C5 H5C 110.5 . . ?
N3 C5 H5D 110.5 . . ?
C6 C5 H5C 110.5 . . ?
C6 C5 H5D 110.5 . . ?
H5C C5 H5D 108.7 . . ?
N6 C10 C9 106.5(3) . . ?
N6 C10 H10A 110.4 . . ?
N6 C10 H10B 110.4 . . ?
C9 C10 H10A 110.4 . . ?
C9 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
N2 C4 H4C 109.6 . . ?
N2 C4 H4D 109.6 . . ?
H4C C4 H4D 108.1 . . ?
C3 C4 N2 110.2(4) . . ?
C3 C4 H4C 109.6 . . ?
C3 C4 H4D 109.6 . . ?
N1 C3 H3C 109.3 . . ?
N1 C3 H3D 109.3 . . ?
C4 C3 N1 111.6(4) . . ?
C4 C3 H3C 109.3 . . ?
C4 C3 H3D 109.3 . . ?
H3C C3 H3D 108.0 . . ?
Na1 O22B H22A 122.1 . . ?
Na1 O22B H22B 122.4 . . ?
H22A O22B H22B 104.5 . . ?
O22A O22B Na1 135.6(7) . . ?
O22A O22B H22A 37.1 . . ?
O22A O22B H22B 101.9 . . ?
Na1 O22A H22C 112.3 . . ?
Na1 O22A H22D 112.0 . . ?
O22B O22A Na1 30.5(5) . . ?
O22B O22A H22C 128.4 . . ?
O22B O22A H22D 120.9 . . ?
H22C O22A H22D 104.5 . . ?
Na1 O23A H23A 109.6 5_656 . ?
Na1 O23A H23B 109.4 5_656 . ?
H23A O23A H23B 104.5 . . ?
Na1 O23B H23C 89.8 5_656 . ?
Na1 O23B H23D 158.3 5_656 . ?
H23C O23B H23D 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
Co1 O14 C2 O16 -179.7(3) . . . . ?
Co1 O14 C2 C1 0.2(4) . . . . ?
Co1 O13 C1 O15 -177.3(4) . . . . ?
Co1 O13 C1 C2 2.1(4) . . . . ?
Co1 N2 C4 C3 36.3(5) . . . . ?
Co1 N4 C6 C5 41.1(3) . . . . ?
Co1 N3 C5 C6 39.8(4) . . . . ?
Co1 N1 C3 C4 25.4(5) . . . . ?
Co2 O18 C8 O20 -176.3(3) . . . . ?
Co2 O18 C8 C7 2.8(4) . . . . ?
Co2 O17 C7 O19 -177.8(3) . . . . ?
Co2 O17 C7 C8 1.7(4) . . . . ?
Co2 N8 C12 C11 42.2(4) . . . . ?
Co2 N5 C9 C10 -44.9(4) . . . . ?
Co2 N6 C10 C9 -35.0(4) . . . . ?
Co2 N7 C11 C12 35.4(4) . . . . ?
O14 C2 C1 O13 -1.6(5) . . . . ?
O14 C2 C1 O15 177.8(4) . . . . ?
O18 C8 C7 O17 -3.1(5) . . . . ?
O18 C8 C7 O19 176.4(3) . . . . ?
O20 C8 C7 O17 176.1(3) . . . . ?
O20 C8 C7 O19 -4.4(5) . . . . ?
Na1 O20 C8 O18 -168.2(3) . . . . ?
Na1 O20 C8 C7 12.7(4) . . . . ?
Na1 O19 C7 O17 173.7(3) . . . . ?
Na1 O19 C7 C8 -5.7(5) . . . . ?
N8 C12 C11 N7 -50.2(4) . . . . ?
N5 C9 C10 N6 51.5(4) . . . . ?
O16 C2 C1 O13 178.3(4) . . . . ?
O16 C2 C1 O15 -2.2(6) . . . . ?
N2 C4 C3 N1 -40.9(6) . . . . ?
N4 C6 C5 N3 -52.6(4) . . . . ?

