#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:50:38 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223871 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/00/7700098.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_7700098
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_moiety         'Mo22 O74, 5(C6 H24 Co N6), 20(H2 O), Na'
_chemical_formula_sum            'C30 H160 Co5 Mo22 N30 Na O94'
_chemical_formula_weight         4874.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                114.783(5)
_cell_angle_beta                 100.360(4)
_cell_angle_gamma                94.961(4)
_cell_formula_units_Z            1
_cell_length_a                   13.1166(5)
_cell_length_b                   15.9037(8)
_cell_length_c                   18.8331(9)
_cell_measurement_reflns_used    9276
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      36.4250
_cell_measurement_theta_min      3.7006
_cell_volume                     3450.6(3)
_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 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.1327
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28787
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.720
_exptl_absorpt_coefficient_mu    2.616
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62750
_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    2.346
_exptl_crystal_density_meas      2.379
_exptl_crystal_density_method    pycnometer
_exptl_crystal_description       needle
_exptl_crystal_F_000             2372
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.795
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         11713
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0476
_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)+(0.0551P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1156
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6351
_reflns_number_total             11713
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01625b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7700094--7700099.cif.'
_cod_database_code               7700098
_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, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O101 O 0.2663(5) 0.2873(5) 0.5502(4) 0.0506(19) Uani 1 1 d . .
N6 N 0.1260(7) -0.3119(6) -0.0271(5) 0.060(3) Uani 1 1 d . .
H6A H 0.1814 -0.2686 -0.0170 0.071 Uiso 1 1 calc R U
H6B H 0.1164 -0.3075 0.0198 0.071 Uiso 1 1 calc R U
O100 O 0.3745(7) -0.3300(6) 0.1842(5) 0.084(3) Uani 1 1 d . .
N9 N 0.4415(7) 0.2317(7) 0.3949(6) 0.070(3) Uani 1 1 d . .
H9A H 0.3995 0.2735 0.4108 0.085 Uiso 1 1 calc R U
H9B H 0.4029 0.1795 0.3537 0.085 Uiso 1 1 calc R U
N8 N 0.4491(8) 0.2998(7) 0.2800(6) 0.077(3) Uani 1 1 d . .
H8A H 0.4813 0.3056 0.2441 0.092 Uiso 1 1 calc R U
H8B H 0.3992 0.2485 0.2539 0.092 Uiso 1 1 calc R U
C2 C -0.1784(9) -0.2573(8) -0.0193(6) 0.057(3) Uani 1 1 d . .
H2A H -0.1638 -0.1890 0.0075 0.069 Uiso 1 1 calc R U
H2B H -0.2297 -0.2794 0.0032 0.069 Uiso 1 1 calc R U
N11 N 0.5675(9) 0.1618(8) 0.2873(8) 0.104(3) Uani 1 1 d . U
H11A H 0.5993 0.1346 0.3157 0.125 Uiso 1 1 calc R U
H11B H 0.5035 0.1275 0.2613 0.125 Uiso 1 1 calc R U
C3 C 0.0921(8) -0.1077(6) -0.0642(6) 0.044(3) Uani 1 1 d . .
H3A H 0.1404 -0.0491 -0.0285 0.053 Uiso 1 1 calc R U
H3B H 0.0359 -0.0946 -0.0972 0.053 Uiso 1 1 calc R U
C1 C -0.2192(8) -0.2928(7) -0.1085(6) 0.049(3) Uani 1 1 d . .
H1A H -0.2758 -0.2612 -0.1194 0.059 Uiso 1 1 calc R U
H1B H -0.2459 -0.3600 -0.1338 0.059 Uiso 1 1 calc R U
C5 C 0.0418(10) -0.4712(8) -0.1117(6) 0.065(4) Uani 1 1 d . .
H5A H 0.0478 -0.5319 -0.1525 0.078 Uiso 1 1 calc R U
H5B H 0.0141 -0.4809 -0.0708 0.078 Uiso 1 1 calc R U
C4 C 0.1490(9) -0.1777(7) -0.1164(6) 0.052(3) Uani 1 1 d . .
H4A H 0.1691 -0.1578 -0.1549 0.062 Uiso 1 1 calc R U
H4B H 0.2125 -0.1819 -0.0835 0.062 Uiso 1 1 calc R U
C7 C 0.4853(11) 0.4538(9) 0.3764(8) 0.080(4) Uani 1 1 d . .
H7A H 0.4570 0.5073 0.4094 0.096 Uiso 1 1 calc R U
H7B H 0.5349 0.4752 0.3524 0.096 Uiso 1 1 calc R U
C6 C 0.1480(11) -0.4069(9) -0.0749(7) 0.068(4) Uani 1 1 d . .
H6C H 0.1933 -0.4269 -0.0405 0.081 Uiso 1 1 calc R U
H6D H 0.1820 -0.4068 -0.1165 0.081 Uiso 1 1 calc R U
C8 C 0.3998(11) 0.3805(9) 0.3135(8) 0.081(4) Uani 1 1 d . .
H8C H 0.3436 0.3667 0.3362 0.097 Uiso 1 1 calc R U
H8D H 0.3711 0.3998 0.2727 0.097 Uiso 1 1 calc R U
C9 C 0.4854(12) 0.2100(11) 0.4614(8) 0.091(5) Uani 1 1 d . .
H9C H 0.4396 0.2235 0.4984 0.109 Uiso 1 1 calc R U
H9D H 0.4889 0.1435 0.4403 0.109 Uiso 1 1 calc R U
C11 C 0.7059(12) 0.2505(14) 0.2681(11) 0.205(13) Uani 1 1 d . .
H11C H 0.7713 0.2411 0.2948 0.246 Uiso 1 1 calc R U
H11D H 0.7204 0.2678 0.2268 0.246 Uiso 1 1 calc R U
C10 C 0.5849(12) 0.2627(15) 0.5018(11) 0.144(8) Uani 1 1 d . .
H10A H 0.6205 0.2344 0.5335 0.173 Uiso 1 1 calc R U
H10B H 0.5783 0.3254 0.5387 0.173 Uiso 1 1 calc R U
O104 O 0.2389(6) -0.2510(5) 0.2783(4) 0.057(2) Uani 1 1 d . .
C12 C 0.6252(18) 0.1581(16) 0.2286(13) 0.179(5) Uani 1 1 d . U
H12A H 0.5783 0.1529 0.1803 0.215 Uiso 1 1 calc R U
H12B H 0.6608 0.1043 0.2143 0.215 Uiso 1 1 calc R U
Mo6 Mo 0.13559(7) 0.15008(5) 0.30116(4) 0.0323(2) Uani 1 1 d . .
Mo10 Mo -0.02096(6) 0.37910(5) 0.45031(4) 0.0294(2) Uani 1 1 d . .
Mo5 Mo 0.25222(7) 0.05626(6) 0.15884(5) 0.0343(2) Uani 1 1 d . .
Mo8 Mo 0.22890(7) 0.36066(6) 0.51002(5) 0.0339(2) Uani 1 1 d . .
Mo7 Mo 0.00801(7) -0.06257(6) 0.21649(5) 0.0341(2) Uani 1 1 d . .
Mo9 Mo 0.10535(7) 0.44896(6) 0.65043(4) 0.0361(2) Uani 1 1 d . .
Mo3 Mo 0.27079(7) -0.02132(6) 0.30488(5) 0.0374(2) Uani 1 1 d . .
Mo11 Mo -0.12614(7) 0.50346(6) 0.61122(5) 0.0347(2) Uani 1 1 d . .
Mo4 Mo 0.12330(8) -0.24062(6) 0.20550(5) 0.0419(2) Uani 1 1 d . .
Mo2 Mo 0.37227(7) -0.11879(7) 0.14221(6) 0.0471(3) Uani 1 1 d . .
Co11 Co 0.00244(12) -0.28690(9) -0.08310(7) 0.0415(4) Uani 1 1 d . .
Mo1 Mo 0.37353(9) -0.22200(8) 0.25720(7) 0.0648(3) Uani 1 1 d . .
O001 O -0.0547(5) 0.2831(4) 0.3603(3) 0.0387(16) Uani 1 1 d . .
O002 O 0.2554(5) 0.1670(4) 0.2612(3) 0.0358(16) Uani 1 1 d . .
O003 O 0.1709(5) 0.2488(4) 0.3975(3) 0.0400(17) Uani 1 1 d . .
O004 O 0.0443(5) -0.1772(4) 0.1480(3) 0.0341(15) Uani 1 1 d . .
O005 O 0.0277(4) 0.5181(4) 0.5782(3) 0.0303(15) Uani 1 1 d . .
O006 O 0.1510(4) 0.0140(4) 0.2189(3) 0.0284(14) Uani 1 1 d . .
O007 O -0.0442(5) 0.4240(4) 0.6412(3) 0.0426(17) Uani 1 1 d . .
O008 O -0.1011(5) 0.5965(4) 0.7053(3) 0.0451(18) Uani 1 1 d . .
O009 O 0.2272(5) 0.4660(4) 0.6060(3) 0.0368(16) Uani 1 1 d . .
O010 O 0.3412(5) 0.3975(5) 0.4879(4) 0.0471(18) Uani 1 1 d . .
O011 O 0.0628(5) 0.3397(4) 0.5187(3) 0.0338(15) Uani 1 1 d . .
O012 O 0.2541(5) -0.0725(4) 0.0968(3) 0.0356(16) Uani 1 1 d . .
O013 O 0.1354(5) 0.4246(4) 0.4488(3) 0.0316(15) Uani 1 1 d . .
O014 O 0.1548(5) 0.0726(4) 0.0964(3) 0.0417(17) Uani 1 1 d . .
O015 O -0.0683(5) -0.0422(4) 0.1438(4) 0.0440(17) Uani 1 1 d . .
O016 O 0.0515(5) 0.1823(4) 0.2431(3) 0.0390(16) Uani 1 1 d . .
O017 O 0.1419(5) -0.0902(4) 0.2953(3) 0.0405(17) Uani 1 1 d . .
O018 O -0.0805(5) -0.1026(5) 0.2576(4) 0.0513(19) Uani 1 1 d . .
O019 O 0.1429(5) 0.5534(4) 0.7362(3) 0.0465(18) Uani 1 1 d . .
O020 O 0.3533(5) 0.0123(4) 0.2450(4) 0.0432(17) Uani 1 1 d . .
N2 N -0.0803(7) -0.2952(6) -0.0089(4) 0.046(2) Uani 1 1 d . .
H2C H -0.0965 -0.3550 -0.0182 0.055 Uiso 1 1 calc R U
H2D H -0.0424 -0.2626 0.0416 0.055 Uiso 1 1 calc R U
O022 O 0.2581(5) 0.0889(5) 0.3720(4) 0.0459(18) Uani 1 1 d . .
O023 O 0.0379(5) 0.0653(4) 0.3125(3) 0.0387(16) Uani 1 1 d . .
O024 O 0.1197(6) -0.3384(4) 0.1180(4) 0.0501(19) Uani 1 1 d . .
O025 O 0.2668(5) -0.1598(4) 0.2026(4) 0.0428(17) Uani 1 1 d . .
N5 N -0.0282(7) -0.4243(5) -0.1481(4) 0.048(2) Uani 1 1 d . .
H5C H -0.0950 -0.4461 -0.1524 0.058 Uiso 1 1 calc R U
H5D H -0.0199 -0.4381 -0.1975 0.058 Uiso 1 1 calc R U
O027 O 0.3601(6) -0.0557(5) 0.3617(4) 0.057(2) Uani 1 1 d . .
N3 N 0.0488(6) -0.1497(5) -0.0175(4) 0.042(2) Uani 1 1 d . .
H3C H -0.0056 -0.1236 -0.0019 0.050 Uiso 1 1 calc R U
H3D H 0.0977 -0.1385 0.0264 0.050 Uiso 1 1 calc R U
O029 O 0.1411(6) 0.3667(5) 0.6802(4) 0.054(2) Uani 1 1 d . .
O030 O 0.3656(5) 0.1089(4) 0.1491(4) 0.0493(19) Uani 1 1 d . .
N1 N -0.1279(6) -0.2718(5) -0.1407(4) 0.044(2) Uani 1 1 d . .
H1C H -0.1221 -0.2131 -0.1352 0.053 Uiso 1 1 calc R U
H1D H -0.1396 -0.3106 -0.1929 0.053 Uiso 1 1 calc R U
O033 O -0.1367(5) 0.3819(4) 0.4837(3) 0.0401(16) Uani 1 1 d . .
O034 O 0.3493(6) -0.2253(5) 0.0606(4) 0.063(2) Uani 1 1 d . .
O035 O 0.0276(6) -0.2713(5) 0.2433(4) 0.061(2) Uani 1 1 d . .
O036 O 0.4612(6) -0.1440(5) 0.2249(5) 0.067(2) Uani 1 1 d . .
O037 O -0.2543(5) 0.4545(5) 0.5934(4) 0.0440(17) Uani 1 1 d . .
N4 N 0.0790(7) -0.2696(5) -0.1590(4) 0.043(2) Uani 1 1 d . .
H4C H 0.1164 -0.3151 -0.1765 0.051 Uiso 1 1 calc R U
H4D H 0.0334 -0.2720 -0.2013 0.051 Uiso 1 1 calc R U
O040 O 0.4770(5) -0.0556(5) 0.1322(4) 0.059(2) Uani 1 1 d . .
O041 O 0.4603(7) -0.2127(7) 0.3420(6) 0.093(3) Uani 1 1 d . .
Co2 Co 0.55230(13) 0.28190(12) 0.35966(10) 0.0679(5) Uani 1 1 d . U
N12 N 0.6665(8) 0.3283(8) 0.3279(7) 0.096(4) Uani 1 1 d . .
H12C H 0.6453 0.3662 0.3067 0.116 Uiso 1 1 calc R U
H12D H 0.7189 0.3620 0.3712 0.116 Uiso 1 1 calc R U
N7 N 0.5391(8) 0.4100(7) 0.4268(6) 0.080(3) Uani 1 1 d . .
H7C H 0.5019 0.4100 0.4620 0.096 Uiso 1 1 calc R U
H7D H 0.6028 0.4441 0.4544 0.096 Uiso 1 1 calc R U
N10 N 0.6476(8) 0.2703(8) 0.4503(6) 0.087(4) Uani 1 1 d . .
H10C H 0.6771 0.2195 0.4311 0.105 Uiso 1 1 calc R U
H10D H 0.6986 0.3208 0.4771 0.105 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'
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
C6 N6 Co11 111.8(7) . .
C9 N9 Co2 111.4(8) . .
C8 N8 Co2 114.4(8) . .
N2 C2 C1 105.9(7) . .
C12 N11 Co2 116.6(12) . .
N3 C3 C4 106.9(8) . .
C2 C1 N1 106.9(8) . .
N5 C5 C6 106.6(9) . .
N4 C4 C3 108.7(8) . .
C8 C7 N7 106.7(11) . .
N6 C6 C5 105.5(9) . .
N8 C8 C7 104.4(11) . .
C10 C9 N9 110.5(14) . .
N12 C11 C12 111.5(12) . .
C9 C10 N10 113.6(15) . .
Mo4 O104 Mo1 112.1(3) . .
N11 C12 C11 106.0(16) . .
O016 Mo6 O003 105.2(3) . .
O016 Mo6 O023 98.3(3) . .
O003 Mo6 O023 104.0(3) . .
O016 Mo6 O002 96.7(3) . .
O003 Mo6 O002 100.2(3) . .
O023 Mo6 O002 147.0(2) . .
O016 Mo6 O006 102.7(2) . .
O003 Mo6 O006 152.0(2) . .
O023 Mo6 O006 74.6(2) . .
O002 Mo6 O006 73.5(2) . .
O016 Mo6 O022 173.8(2) . .
O003 Mo6 O022 80.9(2) . .
O023 Mo6 O022 81.1(2) . .
O002 Mo6 O022 80.9(2) . .
O006 Mo6 O022 71.2(2) . .
O016 Mo6 Mo5 90.74(19) . .
O003 Mo6 Mo5 135.0(2) . .
O023 Mo6 Mo5 115.17(16) . .
O002 Mo6 Mo5 35.30(17) . .
O006 Mo6 Mo5 41.06(15) . .
O022 Mo6 Mo5 83.98(14) . .
O016 Mo6 Mo7 92.6(2) . .
O003 Mo6 Mo7 139.1(2) . .
O023 Mo6 Mo7 36.05(16) . .
O002 Mo6 Mo7 114.16(17) . .
O006 Mo6 Mo7 40.99(15) . .
O022 Mo6 Mo7 83.34(16) . .
Mo5 Mo6 Mo7 79.78(3) . .
O001 Mo10 O033 102.6(3) . .
O001 Mo10 O011 104.1(3) . .
O033 Mo10 O011 100.6(3) . .
O001 Mo10 O005 103.3(3) . 2_566
O033 Mo10 O005 98.1(3) . 2_566
O011 Mo10 O005 142.3(2) . 2_566
O001 Mo10 O013 98.8(2) . .
O033 Mo10 O013 158.5(2) . .
O011 Mo10 O013 76.4(2) . .
O005 Mo10 O013 74.2(2) 2_566 .
O001 Mo10 O005 179.2(3) . .
O033 Mo10 O005 77.8(2) . .
O011 Mo10 O005 76.5(2) . .
O005 Mo10 O005 75.9(2) 2_566 .
O013 Mo10 O005 80.8(2) . .
O014 Mo5 O030 104.0(3) . .
O014 Mo5 O012 100.2(3) . .
O030 Mo5 O012 101.3(3) . .
O014 Mo5 O002 99.6(3) . .
O030 Mo5 O002 91.7(3) . .
O012 Mo5 O002 152.9(3) . .
O014 Mo5 O006 95.2(3) . .
O030 Mo5 O006 156.7(3) . .
O012 Mo5 O006 87.9(2) . .
O002 Mo5 O006 72.0(2) . .
O014 Mo5 O020 166.9(3) . .
O030 Mo5 O020 89.0(3) . .
O012 Mo5 O020 74.9(2) . .
O002 Mo5 O020 81.8(2) . .
O006 Mo5 O020 72.6(2) . .
O014 Mo5 Mo6 88.65(19) . .
O030 Mo5 Mo6 125.4(2) . .
O012 Mo5 Mo6 128.85(17) . .
O002 Mo5 Mo6 33.72(17) . .
O006 Mo5 Mo6 40.99(14) . .
O020 Mo5 Mo6 85.37(15) . .
O101 Mo8 O010 104.0(3) . .
O101 Mo8 O009 98.5(3) . .
O010 Mo8 O009 101.6(3) . .
O101 Mo8 O003 91.4(3) . .
O010 Mo8 O003 94.8(3) . .
O009 Mo8 O003 158.1(3) . .
O101 Mo8 O013 161.9(3) . .
O010 Mo8 O013 91.9(3) . .
O009 Mo8 O013 86.3(2) . .
O003 Mo8 O013 78.7(2) . .
O101 Mo8 O011 94.5(3) . .
O010 Mo8 O011 161.5(3) . .
O009 Mo8 O011 76.9(2) . .
O003 Mo8 O011 82.9(2) . .
O013 Mo8 O011 69.6(2) . .
O015 Mo7 O018 104.6(3) . .
O015 Mo7 O004 98.1(3) . .
O018 Mo7 O004 101.2(3) . .
O015 Mo7 O023 101.7(3) . .
O018 Mo7 O023 89.7(3) . .
O004 Mo7 O023 154.2(2) . .
O015 Mo7 O006 95.2(3) . .
O018 Mo7 O006 155.3(3) . .
O004 Mo7 O006 90.2(2) . .
O023 Mo7 O006 71.8(2) . .
O015 Mo7 O017 165.2(2) . .
O018 Mo7 O017 89.3(3) . .
O004 Mo7 O017 74.0(2) . .
O023 Mo7 O017 82.8(2) . .
O006 Mo7 O017 72.7(2) . .
O015 Mo7 Mo6 91.0(2) . .
O018 Mo7 Mo6 122.9(2) . .
O004 Mo7 Mo6 130.94(18) . .
O023 Mo7 Mo6 33.27(17) . .
O006 Mo7 Mo6 40.84(14) . .
O017 Mo7 Mo6 85.22(16) . .
O029 Mo9 O019 104.8(3) . .
O029 Mo9 O007 98.6(3) . .
O019 Mo9 O007 101.0(3) . .
O029 Mo9 O009 98.9(3) . .
O019 Mo9 O009 95.8(3) . .
O007 Mo9 O009 151.7(2) . .
O029 Mo9 O005 162.2(3) . .
O019 Mo9 O005 92.3(3) . .
O007 Mo9 O005 72.7(2) . .
O009 Mo9 O005 84.1(2) . .
O029 Mo9 O011 90.9(3) . .
O019 Mo9 O011 162.5(3) . .
O007 Mo9 O011 83.9(2) . .
O009 Mo9 O011 73.7(2) . .
O005 Mo9 O011 73.1(2) . .
O027 Mo3 O022 104.0(3) . .
O027 Mo3 O017 103.1(3) . .
O022 Mo3 O017 99.5(3) . .
O027 Mo3 O020 102.5(3) . .
O022 Mo3 O020 99.9(3) . .
O017 Mo3 O020 142.8(3) . .
O027 Mo3 O025 86.0(3) . .
O022 Mo3 O025 170.0(3) . .
O017 Mo3 O025 77.7(2) . .
O020 Mo3 O025 77.6(2) . .
O027 Mo3 O006 175.2(3) . .
O022 Mo3 O006 80.7(2) . .
O017 Mo3 O006 76.4(2) . .
O020 Mo3 O006 75.9(2) . .
O025 Mo3 O006 89.2(2) . .
O037 Mo11 O008 104.2(3) . .
O037 Mo11 O013 102.5(3) . 2_566
O008 Mo11 O013 97.2(3) . 2_566
O037 Mo11 O007 105.6(3) . .
O008 Mo11 O007 97.1(3) . .
O013 Mo11 O007 144.0(2) 2_566 .
O037 Mo11 O005 154.4(2) . .
O008 Mo11 O005 101.3(3) . .
O013 Mo11 O005 71.8(2) 2_566 .
O007 Mo11 O005 73.1(2) . .
O037 Mo11 O033 83.3(3) . .
O008 Mo11 O033 172.4(3) . .
O013 Mo11 O033 81.4(2) 2_566 .
O007 Mo11 O033 80.2(2) . .
O005 Mo11 O033 71.2(2) . .
O035 Mo4 O024 105.3(3) . .
O035 Mo4 O104 96.3(3) . .
O024 Mo4 O104 101.0(3) . .
O035 Mo4 O004 99.1(3) . .
O024 Mo4 O004 93.3(3) . .
O104 Mo4 O004 155.3(3) . .
O035 Mo4 O025 158.7(3) . .
O024 Mo4 O025 95.0(3) . .
O104 Mo4 O025 73.1(3) . .
O004 Mo4 O025 85.8(2) . .
O035 Mo4 O017 90.3(3) . .
O024 Mo4 O017 161.2(3) . .
O104 Mo4 O017 87.3(3) . .
O004 Mo4 O017 73.6(2) . .
O025 Mo4 O017 71.1(2) . .
O035 Mo4 Mo1 130.4(3) . .
O024 Mo4 Mo1 89.5(2) . .
O104 Mo4 Mo1 34.1(2) . .
O004 Mo4 Mo1 127.46(17) . .
O025 Mo4 Mo1 41.72(16) . .
O017 Mo4 Mo1 88.04(17) . .
O034 Mo2 O040 104.2(3) . .
O034 Mo2 O036 101.2(3) . .
O040 Mo2 O036 93.1(3) . .
O034 Mo2 O012 94.8(3) . .
O040 Mo2 O012 100.2(3) . .
O036 Mo2 O012 156.0(3) . .
O034 Mo2 O025 95.9(3) . .
O040 Mo2 O025 157.8(3) . .
O036 Mo2 O025 73.6(3) . .
O012 Mo2 O025 87.1(2) . .
O034 Mo2 O020 163.8(3) . .
O040 Mo2 O020 89.6(3) . .
O036 Mo2 O020 86.2(3) . .
O012 Mo2 O020 74.2(2) . .
O025 Mo2 O020 72.1(2) . .
O034 Mo2 Mo1 89.9(3) . .
O040 Mo2 Mo1 128.2(3) . .
O036 Mo2 Mo1 35.2(2) . .
O012 Mo2 Mo1 128.36(17) . .
O025 Mo2 Mo1 41.26(17) . .
O020 Mo2 Mo1 87.96(17) . .
N6 Co11 N1 175.2(4) . .
N6 Co11 N2 92.4(4) . .
N1 Co11 N2 85.1(3) . .
N6 Co11 N5 83.8(4) . .
N1 Co11 N5 92.2(3) . .
N2 Co11 N5 91.8(3) . .
N6 Co11 N3 91.5(4) . .
N1 Co11 N3 92.7(3) . .
N2 Co11 N3 91.9(3) . .
N5 Co11 N3 174.1(4) . .
N6 Co11 N4 91.9(3) . .
N1 Co11 N4 90.8(3) . .
N2 Co11 N4 174.7(3) . .
N5 Co11 N4 91.6(3) . .
N3 Co11 N4 85.0(3) . .
O100 Mo1 O041 104.9(4) . .
O100 Mo1 O104 98.0(4) . .
O041 Mo1 O104 101.5(4) . .
O100 Mo1 O036 99.5(4) . .
O041 Mo1 O036 100.4(4) . .
O104 Mo1 O036 147.4(3) . .
O100 Mo1 O025 106.4(3) . .
O041 Mo1 O025 148.6(3) . .
O104 Mo1 O025 74.4(3) . .
O036 Mo1 O025 74.3(3) . .
O100 Mo1 Mo4 93.8(3) . .
O041 Mo1 Mo4 134.3(3) . .
O104 Mo1 Mo4 33.78(19) . .
O036 Mo1 Mo4 117.4(2) . .
O025 Mo1 Mo4 43.40(17) . .
O100 Mo1 Mo2 94.8(3) . .
O041 Mo1 Mo2 134.7(3) . .
O104 Mo1 Mo2 115.8(2) . .
O036 Mo1 Mo2 35.3(2) . .
O025 Mo1 Mo2 41.77(17) . .
Mo4 Mo1 Mo2 82.96(3) . .
Mo6 O002 Mo5 111.0(3) . .
Mo6 O003 Mo8 173.6(4) . .
Mo7 O004 Mo4 114.6(3) . .
Mo10 O005 Mo11 102.3(2) 2_566 .
Mo10 O005 Mo9 152.2(3) 2_566 .
Mo11 O005 Mo9 93.7(2) . .
Mo10 O005 Mo10 104.1(2) 2_566 .
Mo11 O005 Mo10 95.9(2) . .
Mo9 O005 Mo10 96.5(2) . .
Mo6 O006 Mo5 97.9(2) . .
Mo6 O006 Mo7 98.2(2) . .
Mo5 O006 Mo7 150.7(3) . .
Mo6 O006 Mo3 99.5(2) . .
Mo5 O006 Mo3 101.0(2) . .
Mo7 O006 Mo3 100.3(2) . .
Mo11 O007 Mo9 116.4(3) . .
Mo8 O009 Mo9 113.1(3) . .
Mo10 O011 Mo8 109.1(3) . .
Mo10 O011 Mo9 113.0(2) . .
Mo8 O011 Mo9 91.6(2) . .
Mo5 O012 Mo2 113.9(3) . .
Mo11 O013 Mo10 107.0(3) 2_566 .
Mo11 O013 Mo8 149.1(3) 2_566 .
Mo10 O013 Mo8 103.7(2) . .
Mo3 O017 Mo4 110.8(3) . .
Mo3 O017 Mo7 110.5(3) . .
Mo4 O017 Mo7 92.7(2) . .
Mo3 O020 Mo2 109.2(3) . .
Mo3 O020 Mo5 110.4(3) . .
Mo2 O020 Mo5 91.6(2) . .
C2 N2 Co11 110.3(6) . .
Mo3 O022 Mo6 108.6(3) . .
Mo6 O023 Mo7 110.7(3) . .
Mo1 O025 Mo2 97.0(2) . .
Mo1 O025 Mo4 94.9(2) . .
Mo2 O025 Mo4 153.6(3) . .
Mo1 O025 Mo3 102.5(3) . .
Mo2 O025 Mo3 100.7(3) . .
Mo4 O025 Mo3 99.6(2) . .
C5 N5 Co11 111.5(6) . .
C3 N3 Co11 110.3(5) . .
C1 N1 Co11 110.5(6) . .
Mo10 O033 Mo11 115.1(3) . .
Mo1 O036 Mo2 109.5(4) . .
C4 N4 Co11 108.2(5) . .
N11 Co2 N12 85.7(5) . .
N11 Co2 N7 174.5(5) . .
N12 Co2 N7 90.1(5) . .
N11 Co2 N9 93.1(5) . .
N12 Co2 N9 176.8(5) . .
N7 Co2 N9 91.3(4) . .
N11 Co2 N8 94.9(5) . .
N12 Co2 N8 91.2(5) . .
N7 Co2 N8 81.7(5) . .
N9 Co2 N8 91.9(4) . .
N11 Co2 N10 90.1(5) . .
N12 Co2 N10 93.6(5) . .
N7 Co2 N10 93.6(5) . .
N9 Co2 N10 83.4(4) . .
N8 Co2 N10 173.3(4) . .
C11 N12 Co2 111.8(10) . .
C7 N7 Co2 111.0(7) . .
C10 N10 Co2 107.3(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O101 Mo8 1.697(7) .
N6 C6 1.484(12) .
N6 Co11 1.935(9) .
O100 Mo1 1.694(8) .
N9 C9 1.468(14) .
N9 Co2 1.944(9) .
N8 C8 1.440(13) .
N8 Co2 1.965(10) .
C2 N2 1.483(12) .
C2 C1 1.503(13) .
N11 C12 1.433(18) .
N11 Co2 1.878(10) .
C3 N3 1.467(12) .
C3 C4 1.501(12) .
C1 N1 1.508(12) .
C5 N5 1.481(12) .
C5 C6 1.509(16) .
C4 N4 1.463(12) .
C7 C8 1.469(16) .
C7 N7 1.511(14) .
C9 C10 1.380(18) .
C11 N12 1.490(15) .
C11 C12 1.54(2) .
C10 N10 1.414(17) .
O104 Mo4 1.921(7) .
O104 Mo1 1.938(7) .
Mo6 O016 1.676(6) .
Mo6 O003 1.776(6) .
Mo6 O023 1.884(6) .
Mo6 O002 1.905(6) .
Mo6 O006 2.122(5) .
Mo6 O022 2.429(7) .
Mo6 Mo5 3.2042(11) .
Mo6 Mo7 3.2125(12) .
Mo10 O001 1.687(5) .
Mo10 O033 1.742(6) .
Mo10 O011 1.883(6) .
Mo10 O005 1.927(6) 2_566
Mo10 O013 2.123(6) .
Mo10 O005 2.416(5) .
Mo5 O014 1.690(6) .
Mo5 O030 1.720(7) .
Mo5 O012 1.890(6) .
Mo5 O002 1.983(5) .
Mo5 O006 2.125(6) .
Mo5 O020 2.284(6) .
Mo8 O010 1.721(6) .
Mo8 O009 1.886(5) .
Mo8 O003 2.064(6) .
Mo8 O013 2.134(6) .
Mo8 O011 2.220(6) .
Mo7 O015 1.707(6) .
Mo7 O018 1.720(6) .
Mo7 O004 1.900(5) .
Mo7 O023 2.021(6) .
Mo7 O006 2.129(6) .
Mo7 O017 2.286(6) .
Mo9 O029 1.696(7) .
Mo9 O019 1.713(6) .
Mo9 O007 1.929(7) .
Mo9 O009 1.980(6) .
Mo9 O005 2.246(6) .
Mo9 O011 2.281(5) .
Mo3 O027 1.723(7) .
Mo3 O022 1.723(6) .
Mo3 O017 1.869(7) .
Mo3 O020 1.891(6) .
Mo3 O025 2.226(6) .
Mo3 O006 2.325(5) .
Mo11 O037 1.702(6) .
Mo11 O008 1.716(5) .
Mo11 O013 1.914(6) 2_566
Mo11 O007 1.921(6) .
Mo11 O005 2.237(6) .
Mo11 O033 2.338(6) .
Mo4 O035 1.681(7) .
Mo4 O024 1.717(6) .
Mo4 O004 1.989(6) .
Mo4 O025 2.208(6) .
Mo4 O017 2.237(6) .
Mo4 Mo1 3.2014(15) .
Mo2 O034 1.698(7) .
Mo2 O040 1.716(7) .
Mo2 O036 1.974(8) .
Mo2 O012 1.981(6) .
Mo2 O025 2.160(6) .
Mo2 O020 2.244(6) .
Mo2 Mo1 3.2182(15) .
Co11 N1 1.944(8) .
Co11 N2 1.956(8) .
Co11 N5 1.966(7) .
Co11 N3 1.974(8) .
Co11 N4 1.981(7) .
Mo1 O041 1.728(8) .
Mo1 O036 1.967(8) .
Mo1 O025 2.138(6) .
O005 Mo10 1.927(6) 2_566
O013 Mo11 1.914(6) 2_566
Co2 N12 1.909(10) .
Co2 N7 1.939(9) .
Co2 N10 2.011(11) .
