#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:50:38 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223871 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/00/7700094.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7700094
loop_
_publ_author_name
'Damjanović, Vladimir'
'Pisk, Jana'
'Kuzman, Dino'
'Agustin, Dominique'
'Vrdoljak, Višnja'
'Stilinović, Vladimir'
'Cindrić, Marina'
_publ_section_title
;
 The synthesis, structure and catalytic properties of the
 [Mo₇O₂₄(μ-Mo₈O₂₆)Mo₇O₂₄]¹⁶⁻
 anion formed via two intermediate heptamolybdates
 [Co(en)₃]₂[NaMo₇O₂₄]Cl·nH₂O
 and
 (H₃O)[Co(en)₃]₂[Mo₇O₂₄]Cl·9H₂O.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9974
_journal_page_last               9983
_journal_paper_doi               10.1039/c9dt01625b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C12 H65.5 Cl Co2 Mo7 N12 Na O32.75'
_chemical_formula_weight         1750.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-03-21 deposited with the CCDC.    2019-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.740(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3901(5)
_cell_length_b                   17.3180(7)
_cell_length_c                   24.312(2)
_cell_measurement_reflns_used    17924
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      41.0626
_cell_measurement_theta_min      3.8711
_cell_volume                     5190.5(5)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_molecular_graphics
;
Mercury CSD 3.10.3 (Build 205818) 
Created on uto kol 14 05:36:29 2018
;
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.3426
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31597
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         3.746
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.412
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.240
_exptl_crystal_description       plate
_exptl_crystal_F_000             3438
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.799
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         11207
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0421
_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)+(0.0594P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1145
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7615
_reflns_number_total             11207
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01625b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7700094--7700099.cif.'
_cod_original_formula_sum        'C12 H65.50 Cl Co2 Mo7 N12 Na O32.75'
_cod_database_code               7700094
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
N2 N -0.0702(5) 0.7587(3) 0.0206(2) 0.0401(13) Uani 1 1 d . . . . .
H2A H -0.0578 0.7610 -0.0148 0.048 Uiso 1 1 calc R U . . .
H2B H -0.1094 0.7166 0.0254 0.048 Uiso 1 1 calc R U . . .
C3 C 0.0702(7) 0.5940(4) 0.0946(3) 0.059(2) Uani 1 1 d . . . . .
H3A H 0.1434 0.5904 0.1128 0.071 Uiso 1 1 calc R U . . .
H3B H 0.0295 0.5495 0.1052 0.071 Uiso 1 1 calc R U . . .
C1 C -0.1155(7) 0.8345(5) 0.0976(4) 0.063(2) Uani 1 1 d . . . . .
H1A H -0.1427 0.8838 0.1092 0.075 Uiso 1 1 calc R U . . .
H1B H -0.1548 0.7936 0.1142 0.075 Uiso 1 1 calc R U . . .
C4 C 0.0732(7) 0.5950(4) 0.0346(3) 0.059(2) Uani 1 1 d . . . . .
H4A H 0.0006 0.5890 0.0161 0.071 Uiso 1 1 calc R U . . .
H4B H 0.1180 0.5532 0.0232 0.071 Uiso 1 1 calc R U . . .
C5 C 0.2638(7) 0.8284(5) 0.0989(3) 0.059(2) Uani 1 1 d . . . . .
H5A H 0.3405 0.8249 0.1112 0.071 Uiso 1 1 calc R U . . .
H5B H 0.2337 0.8723 0.1169 0.071 Uiso 1 1 calc R U . . .
C6 C 0.2472(7) 0.8375(5) 0.0375(3) 0.060(2) Uani 1 1 d . . . . .
H6A H 0.2764 0.8865 0.0265 0.072 Uiso 1 1 calc R U . . .
H6B H 0.2829 0.7961 0.0194 0.072 Uiso 1 1 calc R U . . .
C2 C -0.1305(7) 0.8279(4) 0.0353(3) 0.059(2) Uani 1 1 d . . . . .
H2C H -0.2068 0.8228 0.0224 0.071 Uiso 1 1 calc R U . . .
H2D H -0.1023 0.8735 0.0184 0.071 Uiso 1 1 calc R U . . .
O30 O -0.4351(14) 0.9011(9) 0.0758(7) 0.169(7) Uani 0.62 1 d . . P . .
Na1 Na 0.0037(2) 0.98971(14) 0.74751(11) 0.0403(6) Uani 1 1 d . . . . .
Cl1 Cl 0.3861(4) 0.6520(2) 0.0575(2) 0.1747(18) Uani 1 1 d . . . . .
O26 O 0.2281(5) 0.3463(3) 0.9367(3) 0.086(2) Uani 1 1 d . . . . .
O31 O -0.0921(6) 0.7716(5) 0.7067(3) 0.102(2) Uani 1 1 d . . . . .
O28 O -0.0804(6) 1.0195(4) 0.9291(4) 0.109(3) Uani 1 1 d . . . . .
O27 O -0.3037(6) 0.9423(5) 0.7595(5) 0.119(4) Uani 0.83 1 d . . P . .
O29 O -0.4188(10) 0.7407(6) 0.0917(5) 0.133(4) Uani 0.81 1 d . . P . .
O25 O 0.4774(8) 0.9138(7) 0.9622(6) 0.143(5) Uani 0.77 1 d . . P . .
Co22 Co -0.3994(6) 0.6532(4) 0.8288(4) 0.049(2) Uani 0.55 1 d D U P A 1
N22 N -0.290(2) 0.6549(16) 0.7754(9) 0.064(8) Uani 0.55 1 d D U P A 1
H22A H -0.2874 0.7013 0.7599 0.076 Uiso 0.55 1 calc R U P A 1
H22B H -0.2242 0.6446 0.7925 0.076 Uiso 0.55 1 calc R U P A 1
N25 N -0.5080(18) 0.6365(10) 0.8800(8) 0.042(4) Uani 0.55 1 d D . P A 1
H25A H -0.5161 0.6799 0.8988 0.050 Uiso 0.55 1 calc R U P A 1
H25B H -0.5712 0.6259 0.8609 0.050 Uiso 0.55 1 calc R U P A 1
N24 N -0.3246(16) 0.7315(10) 0.8782(6) 0.031(4) Uani 0.55 1 d D U P A 1
H24A H -0.3499 0.7304 0.9112 0.037 Uiso 0.55 1 calc R U P A 1
H24B H -0.2536 0.7221 0.8827 0.037 Uiso 0.55 1 calc R U P A 1
N21 N -0.4798(12) 0.5758(9) 0.7816(6) 0.032(4) Uani 0.55 1 d D U P A 1
H21A H -0.4844 0.5316 0.7999 0.038 Uiso 0.55 1 calc R U P A 1
H21B H -0.5466 0.5925 0.7711 0.038 Uiso 0.55 1 calc R U P A 1
N26 N -0.319(2) 0.5763(12) 0.8755(7) 0.047(5) Uani 0.55 1 d D U P A 1
H26A H -0.3230 0.5312 0.8579 0.057 Uiso 0.55 1 calc R U P A 1
H26B H -0.2501 0.5903 0.8805 0.057 Uiso 0.55 1 calc R U P A 1
N23 N -0.4859(16) 0.7388(8) 0.7960(7) 0.042(4) Uani 0.55 1 d D . P A 1
H23A H -0.4715 0.7454 0.7612 0.050 Uiso 0.55 1 calc R U P A 1
H23B H -0.5561 0.7275 0.7957 0.050 Uiso 0.55 1 calc R U P A 1
C23 C -0.4628(8) 0.8099(6) 0.8267(5) 0.040(3) Uani 0.55 1 d D U P A 1
H23C H -0.5100 0.8139 0.8561 0.048 Uiso 0.55 1 calc R U P A 1
H23D H -0.4767 0.8539 0.8023 0.048 Uiso 0.55 1 calc R U P A 1
C24 C -0.3465(8) 0.8105(7) 0.8509(6) 0.045(3) Uani 0.55 1 d D . P A 1
H24C H -0.3344 0.8515 0.8780 0.054 Uiso 0.55 1 calc R U P A 1
H24D H -0.2989 0.8188 0.8221 0.054 Uiso 0.55 1 calc R U P A 1
C25 C -0.4803(9) 0.5737(6) 0.9192(5) 0.037(3) Uani 0.55 1 d D . P A 1
H25C H -0.5111 0.5257 0.9043 0.044 Uiso 0.55 1 calc R U P A 1
H25D H -0.5110 0.5842 0.9537 0.044 Uiso 0.55 1 calc R U P A 1
C26 C -0.3594(9) 0.5657(7) 0.9301(5) 0.044(3) Uani 0.55 1 d D U P A 1
H26C H -0.3298 0.6048 0.9559 0.052 Uiso 0.55 1 calc R U P A 1
H26D H -0.3399 0.5151 0.9450 0.052 Uiso 0.55 1 calc R U P A 1
C22 C -0.3196(16) 0.5960(11) 0.7329(8) 0.091(6) Uani 0.55 1 d D U P A 1
H22C H -0.3146 0.6193 0.6969 0.110 Uiso 0.55 1 calc R U P A 1
H22D H -0.2663 0.5549 0.7372 0.110 Uiso 0.55 1 calc R U P A 1
C21 C -0.4191(14) 0.5642(11) 0.7330(7) 0.078(5) Uani 0.55 1 d D U P A 1
H21C H -0.4117 0.5091 0.7277 0.093 Uiso 0.55 1 calc R U P A 1
H21D H -0.4637 0.5838 0.7009 0.093 Uiso 0.55 1 calc R U P A 1
O36 O -0.4426(10) 0.4246(5) 0.8338(5) 0.072(3) Uani 0.55 1 d . . P B 1
O32 O -0.4448(8) 0.7502(5) 0.9892(5) 0.072(3) Uani 0.55 1 d . U P C 1
O34 O -0.3296(12) 0.8008(7) 0.7065(6) 0.106(5) Uani 0.55 1 d . . P D 1
Co21 Co -0.4009(5) 0.6519(3) 0.8254(4) 0.0300(19) Uani 0.45 1 d D . P E 2
N13 N -0.299(2) 0.6565(15) 0.7666(10) 0.040(6) Uani 0.45 1 d D U P E 2
H13A H -0.2312 0.6577 0.7825 0.048 Uiso 0.45 1 calc R U P E 2
H13B H -0.3067 0.6138 0.7462 0.048 Uiso 0.45 1 calc R U P E 2
N11 N -0.475(3) 0.5645(12) 0.7839(12) 0.082(12) Uani 0.45 1 d D U P E 2
H11A H -0.5461 0.5746 0.7780 0.098 Uiso 0.45 1 calc R U P E 2
H11B H -0.4496 0.5597 0.7513 0.098 Uiso 0.45 1 calc R U P E 2
N12 N -0.317(2) 0.5667(11) 0.8628(8) 0.026(4) Uani 0.45 1 d D U P E 2
H12A H -0.2469 0.5761 0.8628 0.031 Uiso 0.45 1 calc R U P E 2
H12B H -0.3325 0.5638 0.8978 0.031 Uiso 0.45 1 calc R U P E 2
N14 N -0.478(2) 0.7312(13) 0.7792(8) 0.044(6) Uani 0.45 1 d D U P E 2
H14A H -0.5487 0.7198 0.7749 0.053 Uiso 0.45 1 calc R U P E 2
H14B H -0.4708 0.7766 0.7963 0.053 Uiso 0.45 1 calc R U P E 2
N15 N -0.318(2) 0.7369(14) 0.8625(8) 0.041(6) Uani 0.45 1 d D U P E 2
H15A H -0.2470 0.7260 0.8667 0.049 Uiso 0.45 1 calc R U P E 2
H15B H -0.3277 0.7807 0.8435 0.049 Uiso 0.45 1 calc R U P E 2
N16 N -0.503(2) 0.6581(12) 0.8823(10) 0.038(6) Uani 0.45 1 d D U P E 2
H16A H -0.5710 0.6567 0.8664 0.046 Uiso 0.45 1 calc R U P E 2
H16B H -0.4933 0.6181 0.9052 0.046 Uiso 0.45 1 calc R U P E 2
C16 C -0.4835(15) 0.7323(10) 0.9138(9) 0.076(6) Uiso 0.45 1 d D . P E 2
H16C H -0.5077 0.7284 0.9504 0.092 Uiso 0.45 1 calc R U P E 2
H16D H -0.5207 0.7750 0.8943 0.092 Uiso 0.45 1 calc R U P E 2
C15 C -0.3620(16) 0.7426(14) 0.9170(9) 0.092(7) Uani 0.45 1 d D U P E 2
H15C H -0.3434 0.7928 0.9330 0.111 Uiso 0.45 1 calc R U P E 2
H15D H -0.3277 0.7037 0.9416 0.111 Uiso 0.45 1 calc R U P E 2
C14 C -0.438(2) 0.7374(16) 0.7247(11) 0.117(10) Uani 0.45 1 d D U P E 2
H14C H -0.4553 0.7880 0.7091 0.141 Uiso 0.45 1 calc R U P E 2
H14D H -0.4730 0.6989 0.7000 0.141 Uiso 0.45 1 calc R U P E 2
C13 C -0.318(2) 0.7256(17) 0.7297(14) 0.142(12) Uani 0.45 1 d D U P E 2
H13C H -0.2806 0.7705 0.7460 0.170 Uiso 0.45 1 calc R U P E 2
H13D H -0.2931 0.7159 0.6938 0.170 Uiso 0.45 1 calc R U P E 2
C12 C -0.3442(17) 0.4925(12) 0.8348(10) 0.091(7) Uani 0.45 1 d D U P E 2
H12C H -0.3008 0.4862 0.8040 0.109 Uiso 0.45 1 calc R U P E 2
H12D H -0.3280 0.4502 0.8604 0.109 Uiso 0.45 1 calc R U P E 2
C11 C -0.4596(17) 0.4917(14) 0.8146(11) 0.097(7) Uani 0.45 1 d D U P E 2
H11C H -0.5044 0.4898 0.8451 0.116 Uiso 0.45 1 calc R U P E 2
H11D H -0.4768 0.4477 0.7906 0.116 Uiso 0.45 1 calc R U P E 2
O35 O -0.423(2) 0.5281(12) 0.6846(12) 0.163(10) Uani 0.42 1 d . . P F 2
O33 O -0.469(2) 0.8771(14) 0.8278(12) 0.088(10) Uani 0.23 1 d . . P G 2
O37 O -0.5349(16) 0.5534(11) 0.9654(10) 0.147(8) Uani 0.45 1 d . . P H 2
Mo4 Mo 0.21331(3) 0.74154(3) 0.88074(2) 0.02083(11) Uani 1 1 d . . . . .
Mo2 Mo -0.02587(4) 0.64515(3) 0.86583(2) 0.02431(12) Uani 1 1 d . . . . .
Mo3 Mo 0.21323(4) 0.64623(3) 0.75872(2) 0.02365(12) Uani 1 1 d . . . . .
Mo5 Mo -0.02969(4) 0.83407(3) 0.86044(2) 0.02502(12) Uani 1 1 d . . . . .
Mo6 Mo 0.22260(4) 0.83502(3) 0.75941(2) 0.02467(12) Uani 1 1 d . . . . .
Mo1 Mo 0.19174(4) 0.54630(3) 0.86886(2) 0.02557(13) Uani 1 1 d . . . . .
Mo7 Mo 0.18926(4) 0.93483(3) 0.86689(2) 0.02791(13) Uani 1 1 d . . . . .
O6 O 0.1232(3) 0.65029(19) 0.82830(15) 0.0216(8) Uani 1 1 d . . . . .
O14 O 0.2870(3) 0.73938(19) 0.81604(15) 0.0231(8) Uani 1 1 d . . . . .
O16 O 0.1236(3) 0.8291(2) 0.82713(16) 0.0240(8) Uani 1 1 d . . . . .
O2 O 0.1241(3) 0.4735(2) 0.83113(18) 0.0346(10) Uani 1 1 d . . . . .
O5 O 0.0736(3) 0.5775(2) 0.90978(17) 0.0276(9) Uani 1 1 d . . . . .
O9 O 0.2892(3) 0.5760(2) 0.81664(17) 0.0288(9) Uani 1 1 d . . . . .
O8 O 0.1268(3) 0.5819(2) 0.72336(17) 0.0345(10) Uani 1 1 d . . . . .
O7 O 0.2707(3) 0.6617(2) 0.91611(17) 0.0301(9) Uani 1 1 d . . . . .
O20 O 0.2902(3) 0.9039(2) 0.81600(17) 0.0314(9) Uani 1 1 d . . . . .
O13 O 0.1481(3) 0.7401(2) 0.73082(15) 0.0253(8) Uani 1 1 d . . . . .
O22 O -0.0841(3) 0.8967(2) 0.81016(18) 0.0350(10) Uani 1 1 d . . . . .
O11 O -0.0689(3) 0.7373(2) 0.82393(16) 0.0268(8) Uani 1 1 d . . . . .
O10 O 0.3283(3) 0.6463(2) 0.72371(17) 0.0342(10) Uani 1 1 d . . . . .
O18 O 0.0698(3) 0.9045(2) 0.90613(16) 0.0300(9) Uani 1 1 d . . . . .
O12 O 0.0737(3) 0.7413(2) 0.90742(15) 0.0234(8) Uani 1 1 d . . . . .
O17 O 0.2706(3) 0.8222(2) 0.91486(16) 0.0310(9) Uani 1 1 d . . . . .
O15 O -0.1207(3) 0.8318(2) 0.90992(18) 0.0370(10) Uani 1 1 d . . . . .
O23 O 0.1250(4) 1.0048(2) 0.82661(19) 0.0381(11) Uani 1 1 d . . . . .
O3 O -0.1151(3) 0.6528(2) 0.91562(18) 0.0342(10) Uani 1 1 d . . . . .
O4 O -0.0871(3) 0.5809(2) 0.81863(18) 0.0342(10) Uani 1 1 d . . . . .
O21 O 0.3347(3) 0.8263(2) 0.72269(19) 0.0388(11) Uani 1 1 d . . . . .
O24 O 0.1378(3) 0.8979(2) 0.72144(17) 0.0363(10) Uani 1 1 d . . . . .
O19 O 0.2717(4) 0.9833(2) 0.91692(19) 0.0433(12) Uani 1 1 d . . . . .
O1 O 0.2760(4) 0.5002(2) 0.91906(19) 0.0396(11) Uani 1 1 d . . . . .
Co1 Co 0.06729(8) 0.75280(5) 0.06709(3) 0.0371(2) Uani 1 1 d . . . . .
N4 N 0.1196(5) 0.6712(3) 0.0200(2) 0.0425(14) Uani 1 1 d . . . . .
H4C H 0.0997 0.6818 -0.0154 0.051 Uiso 1 1 calc R U . . .
H4D H 0.1917 0.6690 0.0248 0.051 Uiso 1 1 calc R U . . .
N3 N 0.0177(5) 0.6664(3) 0.1116(2) 0.0424(14) Uani 1 1 d . . . . .
H3C H 0.0358 0.6753 0.1474 0.051 Uiso 1 1 calc R U . . .
H3D H -0.0541 0.6619 0.1060 0.051 Uiso 1 1 calc R U . . .
N6 N 0.1277(5) 0.8345(3) 0.0227(2) 0.0421(14) Uani 1 1 d . . . . .
H6C H 0.1133 0.8243 -0.0132 0.051 Uiso 1 1 calc R U . . .
H6D H 0.0981 0.8799 0.0296 0.051 Uiso 1 1 calc R U . . .
N5 N 0.2078(5) 0.7568(3) 0.1125(2) 0.0416(13) Uani 1 1 d . . . . .
H5C H 0.1976 0.7563 0.1482 0.050 Uiso 1 1 calc R U . . .
H5D H 0.2477 0.7159 0.1055 0.050 Uiso 1 1 calc R U . . .
N1 N 0.0026(5) 0.8278(3) 0.1149(2) 0.0501(15) Uani 1 1 d . . . . .
H1C H 0.0130 0.8124 0.1499 0.060 Uiso 1 1 calc R U . . .
H1D H 0.0342 0.8736 0.1123 0.060 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 N2 Co1 109.6(4) . .
C4 C3 N3 108.7(6) . .
N1 C1 C2 107.2(7) . .
C3 C4 N4 107.3(6) . .
N5 C5 C6 107.0(6) . .
N6 C6 C5 105.8(6) . .
N2 C2 C1 106.8(6) . .
O23 Na1 O2 178.2(2) . 2_556
O23 Na1 O8 94.53(17) . 2_556
O2 Na1 O8 84.39(16) 2_556 2_556
O23 Na1 O24 83.54(16) . .
O2 Na1 O24 97.54(17) 2_556 .
O8 Na1 O24 178.05(18) 2_556 .
O23 Na1 O22 81.69(16) . .
O2 Na1 O22 96.71(16) 2_556 .
O8 Na1 O22 84.49(16) 2_556 .
O24 Na1 O22 94.97(15) . .
O23 Na1 O4 100.54(17) . 2_556
O2 Na1 O4 81.07(16) 2_556 2_556
O8 Na1 O4 95.79(15) 2_556 2_556
O24 Na1 O4 84.82(16) . 2_556
O22 Na1 O4 177.72(18) . 2_556
O23 Na1 Mo7 21.54(10) . .
O2 Na1 Mo7 158.05(13) 2_556 .
O8 Na1 Mo7 108.95(13) 2_556 .
O24 Na1 Mo7 69.13(11) . .
O22 Na1 Mo7 68.29(11) . .
O4 Na1 Mo7 113.68(12) 2_556 .
O23 Na1 Mo1 157.91(14) . 2_556
O2 Na1 Mo1 22.31(10) 2_556 2_556
O8 Na1 Mo1 69.00(11) 2_556 2_556
O24 Na1 Mo1 112.93(13) . 2_556
O22 Na1 Mo1 110.07(12) . 2_556
O4 Na1 Mo1 68.00(10) 2_556 2_556
Mo7 Na1 Mo1 177.64(9) . 2_556
N25 Co22 N26 82.5(10) . .
N25 Co22 N23 89.3(9) . .
N26 Co22 N23 168.6(9) . .
N25 Co22 N21 86.0(9) . .
N26 Co22 N21 94.2(9) . .
N23 Co22 N21 93.1(8) . .
N25 Co22 N22 172.3(10) . .
N26 Co22 N22 92.9(11) . .
N23 Co22 N22 96.1(11) . .
N21 Co22 N22 88.2(9) . .
N25 Co22 N24 91.5(9) . .
N26 Co22 N24 86.3(10) . .
N23 Co22 N24 86.1(9) . .
N21 Co22 N24 177.3(9) . .
N22 Co22 N24 94.4(9) . .
C22 N22 Co22 108.0(16) . .
C25 N25 Co22 113.3(13) . .
C24 N24 Co22 107.3(10) . .
C21 N21 Co22 106.9(10) . .
C26 N26 Co22 114.3(13) . .
C23 N23 Co22 111.2(10) . .
N23 C23 C24 109.8(11) . .
C23 C24 N24 106.5(10) . .
N25 C25 C26 110.3(12) . .
N26 C26 C25 104.5(13) . .
C21 C22 N22 116.6(17) . .
C22 C21 N21 119.0(14) . .
N14 Co21 N15 86.7(13) . .
N14 Co21 N16 93.0(11) . .
N15 Co21 N16 89.0(10) . .
N14 Co21 N12 172.6(10) . .
N15 Co21 N12 97.0(12) . .
N16 Co21 N12 93.5(12) . .
N14 Co21 N11 93.8(12) . .
N15 Co21 N11 175.4(14) . .
N16 Co21 N11 95.6(12) . .
N12 Co21 N11 82.0(11) . .
N14 Co21 N13 82.6(11) . .
N15 Co21 N13 87.6(11) . .
N16 Co21 N13 174.5(10) . .
N12 Co21 N13 91.2(11) . .
N11 Co21 N13 87.9(13) . .
C13 N13 Co21 112.7(18) . .
C11 N11 Co21 111.3(17) . .
C12 N12 Co21 110.8(15) . .
C14 N14 Co21 112.2(16) . .
C15 N15 Co21 103.6(14) . .
C16 N16 Co21 108.7(15) . .
N16 C16 C15 103.7(18) . .
N15 C15 C16 114(2) . .
N14 C14 C13 110(3) . .
C14 C13 N13 105(2) . .
C11 C12 N12 109(2) . .
C12 C11 N11 104(2) . .
O17 Mo4 O7 105.96(19) . .
O17 Mo4 O14 101.75(17) . .
O7 Mo4 O14 100.80(17) . .
O17 Mo4 O12 100.40(17) . .
O7 Mo4 O12 99.78(18) . .
O14 Mo4 O12 144.13(16) . .
O17 Mo4 O16 83.57(16) . .
O7 Mo4 O16 170.45(16) . .
O14 Mo4 O16 77.36(14) . .
O12 Mo4 O16 77.49(14) . .
O17 Mo4 O6 171.05(16) . .
O7 Mo4 O6 82.98(16) . .
O14 Mo4 O6 76.68(14) . .
O12 Mo4 O6 77.06(14) . .
O16 Mo4 O6 87.49(13) . .
O4 Mo2 O3 104.3(2) . .
O4 Mo2 O11 95.89(18) . .
O3 Mo2 O11 98.25(18) . .
O4 Mo2 O5 100.97(18) . .
O3 Mo2 O5 94.39(19) . .
O11 Mo2 O5 155.72(16) . .
O4 Mo2 O6 94.83(17) . .
O3 Mo2 O6 159.48(17) . .
O11 Mo2 O6 86.87(15) . .
O5 Mo2 O6 74.48(15) . .
O4 Mo2 O12 164.56(18) . .
O3 Mo2 O12 89.35(17) . .
O11 Mo2 O12 74.72(14) . .
O5 Mo2 O12 84.82(15) . .
O6 Mo2 O12 72.76(13) . .
O4 Mo2 Mo1 89.05(13) . .
O3 Mo2 Mo1 128.70(14) . .
O11 Mo2 Mo1 129.90(11) . .
O5 Mo2 Mo1 34.36(12) . .
O6 Mo2 Mo1 43.03(9) . .
O12 Mo2 Mo1 87.87(9) . .
O8 Mo3 O10 104.9(2) . .
O8 Mo3 O13 98.93(18) . .
O10 Mo3 O13 99.42(18) . .
O8 Mo3 O9 100.47(18) . .
O10 Mo3 O9 89.67(18) . .
O13 Mo3 O9 155.66(16) . .
O8 Mo3 O6 93.99(18) . .
O10 Mo3 O6 156.57(18) . .
O13 Mo3 O6 91.02(15) . .
O9 Mo3 O6 73.11(15) . .
O8 Mo3 O14 164.74(17) . .
O10 Mo3 O14 90.01(17) . .
O13 Mo3 O14 75.05(14) . .
O9 Mo3 O14 82.47(14) . .
O6 Mo3 O14 72.39(13) . .
O22 Mo5 O15 105.8(2) . .
O22 Mo5 O11 99.05(18) . .
O15 Mo5 O11 98.53(18) . .
O22 Mo5 O18 100.77(18) . .
O15 Mo5 O18 92.07(19) . .
O11 Mo5 O18 154.02(16) . .
O22 Mo5 O16 93.19(17) . .
O15 Mo5 O16 158.03(18) . .
O11 Mo5 O16 89.03(15) . .
O18 Mo5 O16 73.29(15) . .
O22 Mo5 O12 163.20(17) . .
O15 Mo5 O12 90.46(17) . .
O11 Mo5 O12 73.94(14) . .
O18 Mo5 O12 82.36(14) . .
O16 Mo5 O12 71.75(13) . .
O22 Mo5 Mo7 87.77(14) . .
O15 Mo5 Mo7 125.71(14) . .
O11 Mo5 Mo7 131.60(11) . .
O18 Mo5 Mo7 33.76(12) . .
O16 Mo5 Mo7 42.61(10) . .
O12 Mo5 Mo7 85.94(9) . .
O24 Mo6 O21 104.9(2) . .
O24 Mo6 O20 100.86(18) . .
O21 Mo6 O20 96.16(19) . .
O24 Mo6 O13 95.72(17) . .
O21 Mo6 O13 96.67(18) . .
O20 Mo6 O13 155.64(16) . .
O24 Mo6 O16 94.39(18) . .
O21 Mo6 O16 159.81(18) . .
O20 Mo6 O16 74.12(15) . .
O13 Mo6 O16 87.00(15) . .
O24 Mo6 O14 163.15(17) . .
O21 Mo6 O14 89.84(18) . .
O20 Mo6 O14 85.25(15) . .
O13 Mo6 O14 74.18(14) . .
O16 Mo6 O14 72.00(13) . .
O24 Mo6 Mo7 88.52(14) . .
O21 Mo6 Mo7 130.19(15) . .
O20 Mo6 Mo7 34.08(12) . .
O13 Mo6 Mo7 130.06(11) . .
O16 Mo6 Mo7 43.08(10) . .
O14 Mo6 Mo7 87.98(10) . .
O1 Mo1 O2 105.4(2) . .
O1 Mo1 O9 102.6(2) . .
O2 Mo1 O9 98.57(19) . .
O1 Mo1 O5 101.6(2) . .
O2 Mo1 O5 97.24(18) . .
O9 Mo1 O5 146.26(16) . .
O1 Mo1 O6 152.10(17) . .
O2 Mo1 O6 102.48(17) . .
O9 Mo1 O6 73.80(14) . .
O5 Mo1 O6 73.77(15) . .
O1 Mo1 O7 82.03(17) . .
O2 Mo1 O7 172.41(16) . .
O9 Mo1 O7 81.00(15) . .
O5 Mo1 O7 79.49(15) . .
O6 Mo1 O7 70.07(13) . .
O1 Mo1 Mo2 135.80(16) . .
O2 Mo1 Mo2 90.88(14) . .
O9 Mo1 Mo2 115.47(11) . .
O5 Mo1 Mo2 34.65(11) . .
O6 Mo1 Mo2 42.01(10) . .
O7 Mo1 Mo2 82.54(9) . .
O1 Mo1 Na1 136.86(15) . 2_546
O2 Mo1 Na1 31.47(14) . 2_546
O9 Mo1 Na1 88.38(13) . 2_546
O5 Mo1 Na1 89.79(13) . 2_546
O6 Mo1 Na1 71.04(10) . 2_546
O7 Mo1 Na1 141.11(10) . 2_546
Mo2 Mo1 Na1 68.54(4) . 2_546
O23 Mo7 O19 105.6(2) . .
O23 Mo7 O18 98.1(2) . .
O19 Mo7 O18 102.4(2) . .
O23 Mo7 O20 97.2(2) . .
O19 Mo7 O20 102.2(2) . .
O18 Mo7 O20 146.16(16) . .
O23 Mo7 O16 102.07(17) . .
O19 Mo7 O16 152.33(18) . .
O18 Mo7 O16 73.66(15) . .
O20 Mo7 O16 73.71(15) . .
O23 Mo7 O17 172.08(17) . .
O19 Mo7 O17 82.22(18) . .
O18 Mo7 O17 81.11(15) . .
O20 Mo7 O17 79.64(15) . .
O16 Mo7 O17 70.11(13) . .
O23 Mo7 Mo6 90.32(15) . .
O19 Mo7 Mo6 136.37(17) . .
O18 Mo7 Mo6 115.42(11) . .
O20 Mo7 Mo6 34.57(11) . .
O16 Mo7 Mo6 42.17(10) . .
O17 Mo7 Mo6 82.95(9) . .
O23 Mo7 Mo5 90.81(15) . .
O19 Mo7 Mo5 137.32(17) . .
O18 Mo7 Mo5 35.35(11) . .
O20 Mo7 Mo5 114.68(11) . .
O16 Mo7 Mo5 41.43(10) . .
O17 Mo7 Mo5 84.02(9) . .
Mo6 Mo7 Mo5 81.025(17) . .
O23 Mo7 Na1 30.18(15) . .
O19 Mo7 Na1 135.75(16) . .
O18 Mo7 Na1 90.63(13) . .
O20 Mo7 Na1 87.67(13) . .
O16 Mo7 Na1 71.90(10) . .
O17 Mo7 Na1 141.94(10) . .
Mo6 Mo7 Na1 67.19(4) . .
Mo5 Mo7 Na1 68.95(4) . .
Mo3 O6 Mo2 152.14(19) . .
Mo3 O6 Mo1 96.94(14) . .
Mo2 O6 Mo1 94.96(14) . .
Mo3 O6 Mo4 101.77(14) . .
Mo2 O6 Mo4 100.82(15) . .
Mo1 O6 Mo4 100.03(14) . .
Mo4 O14 Mo6 108.80(16) . .
Mo4 O14 Mo3 109.04(16) . .
Mo6 O14 Mo3 92.94(13) . .
Mo5 O16 Mo6 152.03(19) . .
Mo5 O16 Mo7 95.96(15) . .
Mo6 O16 Mo7 94.76(14) . .
Mo5 O16 Mo4 102.49(15) . .
Mo6 O16 Mo4 101.03(15) . .
Mo7 O16 Mo4 99.77(15) . .
Mo1 O2 Na1 126.2(2) . 2_546
Mo1 O5 Mo2 110.99(19) . .
Mo1 O9 Mo3 110.13(17) . .
Mo3 O8 Na1 133.0(2) . 2_546
Mo4 O7 Mo1 106.91(18) . .
Mo7 O20 Mo6 111.35(19) . .
Mo3 O13 Mo6 114.69(18) . .
Mo5 O22 Na1 131.8(2) . .
Mo5 O11 Mo2 115.37(19) . .
Mo7 O18 Mo5 110.89(19) . .
Mo4 O12 Mo2 108.88(16) . .
Mo4 O12 Mo5 108.09(16) . .
Mo2 O12 Mo5 92.35(13) . .
Mo4 O17 Mo7 106.54(17) . .
Mo7 O23 Na1 128.3(2) . .
Mo2 O4 Na1 130.0(2) . 2_546
Mo6 O24 Na1 132.3(2) . .
N2 Co1 N1 85.6(2) . .
N2 Co1 N5 174.8(2) . .
N1 Co1 N5 92.0(3) . .
N2 Co1 N4 91.1(2) . .
N1 Co1 N4 174.4(2) . .
N5 Co1 N4 91.6(2) . .
N2 Co1 N6 90.1(2) . .
N1 Co1 N6 92.8(2) . .
N5 Co1 N6 85.3(2) . .
N4 Co1 N6 91.8(2) . .
N2 Co1 N3 93.2(2) . .
N1 Co1 N3 90.6(3) . .
N5 Co1 N3 91.5(2) . .
N4 Co1 N3 85.0(2) . .
N6 Co1 N3 175.4(2) . .
C4 N4 Co1 109.7(4) . .
C3 N3 Co1 108.5(4) . .
C6 N6 Co1 108.3(4) . .
C5 N5 Co1 108.3(4) . .
C1 N1 Co1 109.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N2 C2 1.475(8) .
N2 Co1 1.951(6) .
C3 C4 1.462(10) .
C3 N3 1.490(9) .
C1 N1 1.486(10) .
C1 C2 1.512(11) .
C4 N4 1.495(9) .
C5 N5 1.474(8) .
C5 C6 1.494(10) .
C6 N6 1.489(9) .
Na1 O23 2.334(5) .
Na1 O2 2.374(5) 2_556
Na1 O8 2.428(5) 2_556
Na1 O24 2.428(5) .
Na1 O22 2.536(5) .
Na1 O4 2.545(5) 2_556
Na1 Mo7 3.644(3) .
Na1 Mo1 3.669(2) 2_556
Co22 N25 1.944(18) .
Co22 N26 1.953(15) .
Co22 N23 1.953(11) .
Co22 N21 1.970(11) .
Co22 N22 1.97(2) .
Co22 N24 1.978(11) .
N22 C22 1.473(18) .
N25 C25 1.464(17) .
N24 C24 1.53(2) .
N21 C21 1.476(17) .
N26 C26 1.473(16) .
N23 C23 1.453(16) .
C23 C24 1.501(10) .
C25 C26 1.501(12) .
C22 C21 1.35(2) .
Co21 N14 1.962(15) .
Co21 N15 1.966(15) .
Co21 N16 1.970(19) .
Co21 N12 1.971(15) .
Co21 N11 1.993(17) .
Co21 N13 2.000(18) .
N13 C13 1.501(19) .
N11 C11 1.468(18) .
N12 C12 1.477(19) .
N14 C14 1.466(18) .
N15 C15 1.489(17) .
N16 C16 1.504(18) .
C16 C15 1.510(17) .
C14 C13 1.492(18) .
C12 C11 1.464(17) .
Mo4 O17 1.740(4) .
Mo4 O7 1.741(4) .
Mo4 O14 1.897(4) .
Mo4 O12 1.907(4) .
Mo4 O16 2.224(4) .
Mo4 O6 2.255(4) .
Mo2 O4 1.720(4) .
Mo2 O3 1.724(4) .
Mo2 O11 1.940(4) .
Mo2 O5 1.942(4) .
Mo2 O6 2.142(4) .
Mo2 O12 2.251(4) .
Mo2 Mo1 3.1884(7) .
Mo3 O8 1.716(4) .
Mo3 O10 1.732(4) .
Mo3 O13 1.909(4) .
Mo3 O9 2.021(4) .
Mo3 O6 2.119(4) .
Mo3 O14 2.264(4) .
Mo5 O22 1.720(4) .
Mo5 O15 1.729(4) .
Mo5 O11 1.935(4) .
Mo5 O18 1.992(4) .
Mo5 O16 2.140(4) .
Mo5 O12 2.287(3) .
Mo5 Mo7 3.2161(7) .
Mo6 O24 1.717(4) .
Mo6 O21 1.731(4) .
Mo6 O20 1.946(4) .
Mo6 O13 1.976(4) .
Mo6 O16 2.152(4) .
Mo6 O14 2.249(3) .
Mo6 Mo7 3.1941(8) .
Mo1 O1 1.721(4) .
Mo1 O2 1.726(4) .
Mo1 O9 1.908(4) .
Mo1 O5 1.927(4) .
Mo1 O6 2.184(3) .
Mo1 O7 2.459(4) .
Mo1 Na1 3.669(3) 2_546
Mo7 O23 1.704(4) .
Mo7 O19 1.726(4) .
Mo7 O18 1.913(4) .
Mo7 O20 1.922(4) .
Mo7 O16 2.189(4) .
Mo7 O17 2.438(4) .
O2 Na1 2.374(5) 2_546
O8 Na1 2.428(5) 2_546
O4 Na1 2.545(5) 2_546
Co1 N1 1.966(6) .
Co1 N5 1.967(6) .
Co1 N4 1.970(5) .
Co1 N6 1.973(5) .
Co1 N3 1.979(5) .
