#------------------------------------------------------------------------------
#$Date: 2017-11-21 06:07:45 +0200 (Tue, 21 Nov 2017) $
#$Revision: 203405 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/48/7044820.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_7044820
loop_
_publ_author_name
'Wang, Xiuli'
'Zhang, Shan'
'Wang, Xiang'
'Liu, Guo Cheng'
'Lin, Hongyan'
'Zhang, Huixiu'
_publ_section_title
;
 Various Polyoxomolybdate-based Hybrids Induced by pH and Solvents:
 Structures, Adsorption Activities for Dyes and Bifunctional
 Electrocatalytic Properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT03618C
_journal_year                    2017
_chemical_formula_sum            'C42 H36 Co2 Mo8 N18 O42'
_chemical_formula_weight         2350.27
_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
;
2017-08-30 deposited with the CCDC.
2017-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.279(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.611(3)
_cell_length_b                   21.802(3)
_cell_length_c                   20.201(3)
_cell_measurement_reflns_used    2955
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.109
_cell_measurement_theta_min      1.220
_cell_volume                     7349.6(19)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_unetI/netI     0.1037
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42162
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.109
_diffrn_reflns_theta_max         25.109
_diffrn_reflns_theta_min         1.220
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.864
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_description       block
_exptl_crystal_F_000             4560
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.821
_exptl_transmission_factor_min   0.767
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         13013
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0499
_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)+(0.0420P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1138
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7841
_reflns_number_total             13013
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03618c2.cif
_cod_data_source_block           3
_cod_original_cell_volume        7349.8(18)
_cod_database_code               7044820
_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.
;
_shelx_estimated_absorpt_t_min   0.767
_shelx_estimated_absorpt_t_max   0.821
_exptl_absorpt_special_details   SADABS
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
Mo1 Mo 0.86364(4) 0.48740(4) 0.33072(4) 0.02819(19) Uani 1 1 d . .
Co1 Co 0.36376(6) 0.24623(6) 0.43661(6) 0.0315(3) Uani 1 1 d . .
C1 C 0.6225(6) -0.0160(5) 0.6162(5) 0.047(3) Uani 1 1 d . .
H1A H 0.6693 -0.0387 0.6304 0.057 Uiso 1 1 calc R U
O1 O 0.6797(3) 0.1750(3) 0.6335(3) 0.0357(15) Uani 1 1 d . .
O1W O 0.2322(8) 0.2635(6) 0.1264(8) 0.189(6) Uani 1 1 d . .
N1 N 0.8746(4) 0.4254(3) 0.7022(4) 0.0389(19) Uani 1 1 d . .
H1B H 0.9086 0.4534 0.7266 0.047 Uiso 1 1 calc R U
Mo2 Mo 0.96293(4) -0.02088(3) 0.56499(4) 0.02351(17) Uani 1 1 d . .
O2 O 0.6965(3) 0.2925(3) 0.5535(3) 0.0324(14) Uani 1 1 d . .
N2 N 0.8027(4) 0.3420(3) 0.6792(3) 0.0308(17) Uani 1 1 d . .
O2W O 1.0146(7) 0.2153(6) 0.3335(7) 0.159(5) Uani 1 1 d . .
C2 C 0.5546(5) 0.3262(4) 0.2656(5) 0.042(2) Uani 1 1 d . .
H2A H 0.5214 0.3165 0.2166 0.050 Uiso 1 1 calc R U
Co2 Co 0.74337(6) 0.26027(5) 0.66811(6) 0.0305(3) Uani 1 1 d . .
Mo3 Mo 0.82181(4) 0.55524(4) 0.45891(4) 0.02805(19) Uani 1 1 d . .
N3 N 0.2812(4) 0.2118(4) 0.4671(4) 0.042(2) Uani 1 1 d . .
O3 O 0.4289(3) 0.1705(3) 0.5058(3) 0.0389(15) Uani 1 1 d . .
O3W O 0.3887(4) 0.2519(4) 0.1437(4) 0.078(2) Uani 1 1 d . .
C3 C 0.7264(5) 0.3416(4) 0.5479(4) 0.029(2) Uani 1 1 d . .
Mo4 Mo 1.01890(4) 0.57603(3) 0.47319(4) 0.02477(18) Uani 1 1 d . .
O4 O 0.4536(3) 0.2626(3) 0.4024(3) 0.0380(16) Uani 1 1 d . .
N4 N 0.3228(4) 0.1931(3) 0.3400(4) 0.0339(18) Uani 1 1 d . .
O4W O 0.6471(5) 0.3275(4) 0.9447(4) 0.084(3) Uani 1 1 d . .
C4 C 0.7865(4) 0.3713(4) 0.6144(4) 0.029(2) Uani 1 1 d . .
Mo5 Mo 0.95443(4) 0.58385(4) 0.64392(4) 0.0338(2) Uani 1 1 d . .
O5 O 0.4101(3) 0.3111(3) 0.5259(3) 0.0327(14) Uani 1 1 d . .
N5 N 0.3017(4) 0.3250(4) 0.3857(4) 0.0370(19) Uani 1 1 d . .
O5W O 0.6709(7) 0.0397(7) 0.1810(8) 0.219(7) Uani 1 1 d . .
C5 C 0.3410(5) 0.1640(4) 0.2436(5) 0.047(3) Uani 1 1 d . .
H5A H 0.3621 0.1595 0.2098 0.057 Uiso 1 1 calc R U
Mo6 Mo 0.95715(4) 0.12707(4) 0.49140(4) 0.02961(19) Uani 1 1 d . .
N6 N 0.4097(4) 0.0823(4) 0.5562(4) 0.047(2) Uani 1 1 d . .
H6B H 0.3761 0.0641 0.5681 0.057 Uiso 1 1 calc R U
C6 C 0.6663(5) 0.3805(4) 0.3544(4) 0.040(2) Uani 1 1 d . .
H6A H 0.7078 0.4085 0.3655 0.048 Uiso 1 1 calc R U
O6 O 0.6554(3) 0.3043(3) 0.6909(3) 0.0339(15) Uani 1 1 d . .
O6W O 0.0654(7) 0.1461(6) 0.2467(8) 0.194(6) Uani 1 1 d . .
Mo7 Mo 1.12464(4) 0.05727(4) 0.62336(4) 0.03037(19) Uani 1 1 d . .
O7 O 0.8577(3) 0.1130(3) 0.4919(3) 0.0368(15) Uani 1 1 d . .
N7 N 0.4022(4) 0.4110(3) 0.5536(4) 0.042(2) Uani 1 1 d . .
H7B H 0.3816 0.4456 0.5341 0.051 Uiso 1 1 calc R U
C7 C 0.2432(7) 0.1288(6) 0.5088(8) 0.096(5) Uani 1 1 d . .
H7A H 0.2433 0.0914 0.5310 0.115 Uiso 1 1 calc R U
O7W O 0.4135(9) 0.5324(6) 0.4855(9) 0.213(6) Uani 1 1 d . .
Mo8 Mo 0.79108(4) 0.04902(4) 0.43211(4) 0.0371(2) Uani 1 1 d . .
O8 O 0.7107(3) 0.0491(3) 0.4509(4) 0.060(2) Uani 1 1 d . .
C8 C 0.6668(5) 0.3025(4) 0.7559(5) 0.032(2) Uani 1 1 d . .
O8W O 0.0757(11) 0.2683(7) 0.5059(13) 0.313(13) Uani 1 1 d . .
N8 N 0.4770(4) 0.2587(3) 0.3007(3) 0.038(2) Uani 1 1 d . .
H8A H 0.4612 0.2420 0.2579 0.046 Uiso 1 1 calc R U
O9 O 1.0070(3) 0.0611(3) 0.5938(3) 0.0284(13) Uani 1 1 d . .
N9 N 0.7087(4) 0.3697(3) 0.4837(4) 0.0382(19) Uani 1 1 d . .
H9B H 0.7347 0.4031 0.4874 0.046 Uiso 1 1 calc R U
C9 C 0.8553(5) 0.3771(5) 0.7306(5) 0.041(2) Uani 1 1 d . .
H9A H 0.8765 0.3690 0.7809 0.049 Uiso 1 1 calc R U
O9W O 0.1025(11) 0.2476(11) 0.1902(14) 0.433(19) Uani 1 1 d . .
C10 C 0.4380(5) 0.2422(4) 0.3395(5) 0.030(2) Uani 1 1 d . .
N10 N 0.6201(4) 0.3306(3) 0.7813(3) 0.0312(17) Uani 1 1 d . .
H10A H 0.6283 0.3225 0.8258 0.037 Uiso 1 1 calc R U
O10 O 1.2074(3) 0.0331(3) 0.5986(3) 0.0337(15) Uani 1 1 d . .
O10W O 0.565(2) 0.569(2) 0.645(3) 0.72(3) Uani 1 1 d . U
C11 C 0.5411(5) 0.3004(4) 0.3217(4) 0.030(2) Uani 1 1 d . .
O11 O 0.8749(3) 0.5438(3) 0.5663(3) 0.0325(14) Uani 1 1 d . .
N11 N 0.2331(5) 0.4049(4) 0.3241(4) 0.060(3) Uani 1 1 d . .
H19B H 0.2001 0.4269 0.2882 0.072 Uiso 1 1 calc R U
O12 O 0.9303(3) 0.0267(2) 0.4496(3) 0.0238(12) Uani 1 1 d . .
C12 C 0.5579(4) 0.3727(4) 0.7404(4) 0.031(2) Uani 1 1 d . .
N12 N 0.9281(5) 0.1467(5) 0.6650(4) 0.056(2) Uani 1 1 d . .
H12A H 0.9747 0.1364 0.6696 0.068 Uiso 1 1 calc R U
O13 O 0.9952(3) -0.0561(2) 0.6475(3) 0.0301(13) Uani 1 1 d . .
N13 N 0.8291(4) 0.2036(4) 0.6587(4) 0.0394(19) Uani 1 1 d . .
C13 C 0.6246(5) 0.0476(4) 0.6133(5) 0.039(2) Uani 1 1 d . .
C14 C 0.6538(5) 0.3534(4) 0.4099(4) 0.030(2) Uani 1 1 d . .
O14 O 0.9328(4) 0.6590(3) 0.6422(4) 0.0596(19) Uani 1 1 d . .
N14 N 0.1801(5) 0.1693(5) 0.4761(6) 0.096(4) Uani 1 1 d . .
H14A H 0.1322 0.1636 0.4709 0.116 Uiso 1 1 calc R U
O15 O 1.1505(3) 0.1305(3) 0.6493(3) 0.0486(17) Uani 1 1 d . .
C15 C 0.5563(5) 0.0822(4) 0.5929(5) 0.043(2) Uani 1 1 d . .
H15A H 0.5580 0.1247 0.5905 0.051 Uiso 1 1 calc R U
N15 N 0.8295(4) 0.2181(4) 0.8981(4) 0.043(2) Uani 1 1 d . .
H15B H 0.8607 0.2038 0.9410 0.052 Uiso 1 1 calc R U
O16 O 0.8639(3) -0.0010(3) 0.5418(3) 0.0323(14) Uani 1 1 d . .
C16 C 0.8366(5) 0.2079(4) 0.8359(5) 0.040(2) Uani 1 1 d . .
H16A H 0.8754 0.1831 0.8324 0.049 Uiso 1 1 calc R U
N16 N 0.7804(4) 0.2383(3) 0.7799(4) 0.0302(17) Uani 1 1 d . .
O17 O 0.9296(3) 0.1580(3) 0.4071(3) 0.0404(15) Uani 1 1 d . .
C17 C 0.7651(4) 0.2547(4) 0.8821(4) 0.032(2) Uani 1 1 d . .
H17A H 0.7454 0.2686 0.9145 0.038 Uiso 1 1 calc R U
N17 N 0.2754(4) 0.1364(4) 0.2414(4) 0.047(2) Uani 1 1 d . .
H17B H 0.2451 0.1110 0.2082 0.056 Uiso 1 1 calc R U
C18 C 0.7352(5) 0.2668(4) 0.8088(4) 0.030(2) Uani 1 1 d . .
N18 N 0.7003(4) 0.0730(4) 0.6297(4) 0.045(2) Uani 1 1 d . .
H18A H 0.7370 0.0467 0.6355 0.054 Uiso 1 1 calc R U
O18 O 1.0850(3) 0.5210(2) 0.5402(3) 0.0284(13) Uani 1 1 d . .
O19 O 0.9798(3) 0.5463(3) 0.3831(3) 0.0329(14) Uani 1 1 d . .
C19 C 0.2655(5) 0.1551(4) 0.2995(5) 0.041(2) Uani 1 1 d . .
H19A H 0.2237 0.1429 0.3099 0.049 Uiso 1 1 calc R U
O20 O 1.1517(3) 0.0182(3) 0.7036(3) 0.0376(15) Uani 1 1 d . .
C20 C 0.9037(5) 0.2040(5) 0.6674(5) 0.050(3) Uani 1 1 d . .
H20A H 0.9347 0.2390 0.6742 0.060 Uiso 1 1 calc R U
O21 O 1.0615(3) 0.0910(2) 0.5017(3) 0.0264(13) Uani 1 1 d . .
C21 C 0.4411(5) 0.4594(4) 0.6695(5) 0.047(3) Uani 1 1 d . .
H21A H 0.4016 0.4885 0.6453 0.056 Uiso 1 1 calc R U
O22 O 0.7602(3) 0.0830(3) 0.3490(3) 0.0500(17) Uani 1 1 d . .
C22 C 0.5464(5) 0.4209(5) 0.7796(5) 0.052(3) Uani 1 1 d . .
H22A H 0.5784 0.4242 0.8301 0.063 Uiso 1 1 calc R U
O23 O 0.8220(3) 0.5550(2) 0.3643(3) 0.0272(13) Uani 1 1 d . .
C23 C 0.5107(4) 0.3673(4) 0.6662(4) 0.031(2) Uani 1 1 d . .
H23A H 0.5170 0.3344 0.6400 0.037 Uiso 1 1 calc R U
O24 O 0.9933(4) 0.1863(3) 0.5515(3) 0.0475(17) Uani 1 1 d . .
C24 C 0.8308(5) 0.4227(4) 0.6269(4) 0.034(2) Uani 1 1 d . .
H24A H 0.8316 0.4504 0.5922 0.041 Uiso 1 1 calc R U
O25 O 0.8468(3) 0.5134(3) 0.2461(3) 0.0438(16) Uani 1 1 d . .
C25 C 0.8069(5) 0.1427(4) 0.6512(4) 0.035(2) Uani 1 1 d . .
O26 O 1.0760(3) 0.6384(3) 0.4779(3) 0.0399(16) Uani 1 1 d . .
C26 C 0.3860(5) 0.1363(4) 0.5214(5) 0.039(2) Uani 1 1 d . .
C27 C 0.3703(5) 0.1999(4) 0.3047(4) 0.032(2) Uani 1 1 d . .
O27 O 0.7542(3) 0.4994(3) 0.4487(3) 0.0421(16) Uani 1 1 d . .
O28 O 1.0552(3) 0.5764(3) 0.6514(3) 0.0346(14) Uani 1 1 d . .
C28 C 0.3041(5) 0.1556(5) 0.5014(5) 0.046(3) Uani 1 1 d . .
C29 C 0.5910(4) 0.3132(4) 0.3947(4) 0.029(2) Uani 1 1 d . .
H29A H 0.5826 0.2954 0.4325 0.035 Uiso 1 1 calc R U
O29 O 0.9539(4) 0.5533(3) 0.7205(3) 0.0556(19) Uani 1 1 d . .
O30 O 0.7886(3) 0.4374(3) 0.3115(3) 0.0462(17) Uani 1 1 d . .
C30 C 0.4836(5) 0.0513(4) 0.5757(4) 0.039(2) Uani 1 1 d . .
O31 O 0.7714(3) 0.6215(3) 0.4511(3) 0.0484(17) Uani 1 1 d . .
C31 C 0.4815(6) -0.0125(4) 0.5779(5) 0.043(2) Uani 1 1 d . .
H31A H 0.4334 -0.0328 0.5661 0.052 Uiso 1 1 calc R U
O32 O 0.9402(3) 0.6019(3) 0.4939(3) 0.0325(14) Uani 1 1 d . .
C32 C 0.2060(7) 0.2195(5) 0.4536(6) 0.070(3) Uani 1 1 d . .
H32A H 0.1753 0.2541 0.4319 0.083 Uiso 1 1 calc R U
C33 C 0.2470(6) 0.3451(5) 0.3222(5) 0.055(3) Uani 1 1 d . .
H33A H 0.2210 0.3206 0.2806 0.066 Uiso 1 1 calc R U
C34 C 0.2814(5) 0.4246(5) 0.3945(5) 0.052(3) Uani 1 1 d . .
H34A H 0.2844 0.4640 0.4131 0.063 Uiso 1 1 calc R U
C35 C 0.3237(5) 0.3747(4) 0.4312(4) 0.033(2) Uani 1 1 d . .
C36 C 0.4527(5) 0.4120(4) 0.6303(4) 0.032(2) Uani 1 1 d . .
C37 C 0.5509(6) -0.0447(5) 0.5978(5) 0.051(3) Uani 1 1 d . .
H37A H 0.5495 -0.0873 0.5989 0.061 Uiso 1 1 calc R U
C38 C 0.4876(6) 0.4638(5) 0.7437(5) 0.064(3) Uani 1 1 d . .
H38A H 0.4796 0.4958 0.7701 0.077 Uiso 1 1 calc R U
C39 C 0.3822(4) 0.3635(4) 0.5076(4) 0.029(2) Uani 1 1 d . .
C40 C 0.8688(5) 0.1083(5) 0.6544(4) 0.042(2) Uani 1 1 d . .
H40A H 0.8696 0.0659 0.6499 0.050 Uiso 1 1 calc R U
C41 C 0.6169(5) 0.3658(5) 0.2829(4) 0.047(3) Uani 1 1 d . .
H41A H 0.6260 0.3832 0.2452 0.056 Uiso 1 1 calc R U
C42 C 0.7240(5) 0.1320(4) 0.6378(4) 0.033(2) Uani 1 1 d . .
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'
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
O30 Mo1 O25 102.8(3) . .
O30 Mo1 O23 98.9(3) . .
O25 Mo1 O23 100.1(3) . .
O30 Mo1 O28 94.4(3) . 3_766
O25 Mo1 O28 101.9(3) . 3_766
O23 Mo1 O28 151.0(2) . 3_766
O30 Mo1 O19 167.2(2) . .
O25 Mo1 O19 89.6(2) . .
O23 Mo1 O19 81.7(2) . .
O28 Mo1 O19 79.9(2) 3_766 .
O30 Mo1 O18 95.4(2) . 3_766
O25 Mo1 O18 161.3(2) . 3_766
O23 Mo1 O18 72.44(19) . 3_766
O28 Mo1 O18 80.7(2) 3_766 3_766
O19 Mo1 O18 72.52(18) . 3_766
N3 Co1 N5 97.3(3) . .
N3 Co1 N4 93.7(3) . .
N5 Co1 N4 95.9(3) . .
N3 Co1 O4 168.1(3) . .
N5 Co1 O4 92.6(3) . .
N4 Co1 O4 78.6(2) . .
N3 Co1 O5 93.7(3) . .
N5 Co1 O5 78.4(2) . .
N4 Co1 O5 171.1(2) . .
O4 Co1 O5 94.8(2) . .
N3 Co1 O3 78.7(3) . .
N5 Co1 O3 170.7(3) . .
N4 Co1 O3 92.8(2) . .
O4 Co1 O3 92.4(2) . .
O5 Co1 O3 93.3(2) . .
C37 C1 C13 119.2(9) . .
C42 O1 Co2 112.4(5) . .
C9 N1 C24 107.8(7) . .
O13 Mo2 O16 104.5(2) . .
O13 Mo2 O9 101.8(2) . .
O16 Mo2 O9 96.2(2) . .
O13 Mo2 O21 101.4(2) . 3_756
O16 Mo2 O21 96.5(2) . 3_756
O9 Mo2 O21 149.8(2) . 3_756
O13 Mo2 O12 99.3(2) . 3_756
O16 Mo2 O12 156.1(2) . 3_756
O9 Mo2 O12 78.6(2) . 3_756
O21 Mo2 O12 78.75(19) 3_756 3_756
O13 Mo2 O12 174.3(2) . .
O16 Mo2 O12 81.2(2) . .
O9 Mo2 O12 77.45(19) . .
O21 Mo2 O12 77.54(19) 3_756 .
O12 Mo2 O12 74.94(18) 3_756 .
O13 Mo2 Mo7 90.74(18) . .
O16 Mo2 Mo7 132.69(19) . .
O9 Mo2 Mo7 36.50(15) . .
O21 Mo2 Mo7 124.42(14) 3_756 .
O12 Mo2 Mo7 45.70(13) 3_756 .
O12 Mo2 Mo7 85.36(12) . .
C3 O2 Co2 113.0(5) . .
C9 N2 C4 104.9(7) . .
C9 N2 Co2 140.2(6) . .
C4 N2 Co2 114.9(5) . .
C41 C2 C11 119.4(8) . .
N2 Co2 N13 97.3(3) . .
N2 Co2 N16 100.1(3) . .
N13 Co2 N16 93.6(3) . .
N2 Co2 O6 90.8(2) . .
N13 Co2 O6 169.1(3) . .
N16 Co2 O6 77.7(2) . .
N2 Co2 O1 167.9(2) . .
N13 Co2 O1 78.0(3) . .
N16 Co2 O1 91.4(2) . .
O6 Co2 O1 95.5(2) . .
N2 Co2 O2 77.3(2) . .
N13 Co2 O2 93.2(2) . .
N16 Co2 O2 173.0(2) . .
O6 Co2 O2 95.7(2) . .
O1 Co2 O2 91.7(2) . .
O31 Mo3 O27 104.4(3) . .
O31 Mo3 O23 99.0(3) . .
O27 Mo3 O23 101.9(2) . .
O31 Mo3 O11 101.5(3) . .
O27 Mo3 O11 91.5(2) . .
O23 Mo3 O11 151.9(2) . .
O31 Mo3 O32 94.0(3) . .
O27 Mo3 O32 159.8(2) . .
O23 Mo3 O32 83.1(2) . .
O11 Mo3 O32 76.4(2) . .
O31 Mo3 O18 164.3(2) . 3_766
O27 Mo3 O18 90.0(2) . 3_766
O23 Mo3 O18 71.58(19) . 3_766
O11 Mo3 O18 84.0(2) . 3_766
O32 Mo3 O18 72.86(18) . 3_766
C32 N3 C28 106.5(8) . .
C32 N3 Co1 140.1(7) . .
C28 N3 Co1 111.9(6) . .
C26 O3 Co1 112.8(6) . .
O2 C3 N9 124.0(8) . .
O2 C3 C4 119.3(7) . .
N9 C3 C4 116.6(8) . .
O26 Mo4 O19 108.3(3) . .
O26 Mo4 O32 107.0(3) . .
O19 Mo4 O32 110.7(2) . .
O26 Mo4 O18 106.6(2) . .
O19 Mo4 O18 111.2(2) . .
O32 Mo4 O18 112.9(2) . .
C10 O4 Co1 114.4(5) . .
C19 N4 C27 106.1(7) . .
C19 N4 Co1 142.1(6) . .
C27 N4 Co1 111.9(5) . .
C24 C4 N2 110.6(7) . .
C24 C4 C3 134.0(8) . .
N2 C4 C3 115.4(8) . .
O14 Mo5 O29 107.7(3) . .
O14 Mo5 O28 108.4(3) . .
O29 Mo5 O28 108.2(3) . .
O14 Mo5 O11 110.6(3) . .
O29 Mo5 O11 105.4(3) . .
O28 Mo5 O11 116.2(2) . .
C39 O5 Co1 113.3(5) . .
C33 N5 C35 105.4(8) . .
C33 N5 Co1 141.6(7) . .
C35 N5 Co1 112.9(5) . .
N17 C5 C27 106.2(8) . .
O17 Mo6 O24 105.4(3) . .
O17 Mo6 O7 102.2(2) . .
O24 Mo6 O7 101.5(3) . .
O17 Mo6 O21 96.3(2) . .
O24 Mo6 O21 99.5(2) . .
O7 Mo6 O21 147.1(2) . .
O17 Mo6 O12 95.1(2) . .
O24 Mo6 O12 158.9(2) . .
O7 Mo6 O12 78.1(2) . .
O21 Mo6 O12 73.29(18) . .
O17 Mo6 O9 163.7(2) . .
O24 Mo6 O9 87.6(2) . .
O7 Mo6 O9 84.3(2) . .
O21 Mo6 O9 71.55(18) . .
O12 Mo6 O9 71.37(17) . .
C26 N6 C30 127.9(8) . .
C41 C6 C14 119.0(8) . .
C8 O6 Co2 115.6(5) . .
O15 Mo7 O20 104.8(3) . .
O15 Mo7 O10 101.1(3) . .
O20 Mo7 O10 100.4(2) . .
O15 Mo7 O9 100.2(3) . .
O20 Mo7 O9 97.4(2) . .
O10 Mo7 O9 147.6(2) . .
O15 Mo7 O12 160.8(2) . 3_756
O20 Mo7 O12 94.1(2) . 3_756
O10 Mo7 O12 77.9(2) . 3_756
O9 Mo7 O12 73.97(19) . 3_756
O15 Mo7 O21 88.3(2) . .
O20 Mo7 O21 164.8(2) . .
O10 Mo7 O21 84.16(19) . .
O9 Mo7 O21 72.37(18) . .
O12 Mo7 O21 72.51(18) 3_756 .
O15 Mo7 Mo2 135.5(2) . .
O20 Mo7 Mo2 85.25(18) . .
O10 Mo7 Mo2 119.85(17) . .
O9 Mo7 Mo2 35.36(16) . .
O12 Mo7 Mo2 41.97(12) 3_756 .
O21 Mo7 Mo2 79.96(12) . .
Mo6 O7 Mo8 118.9(3) . .
C39 N7 C36 128.5(7) . .
C28 C7 N14 104.4(10) . .
O22 Mo8 O8 106.0(3) . .
O22 Mo8 O10 97.9(3) . 3_756
O8 Mo8 O10 102.5(3) . 3_756
O22 Mo8 O7 98.6(3) . .
O8 Mo8 O7 104.4(3) . .
O10 Mo8 O7 143.0(2) 3_756 .
O22 Mo8 O16 164.7(2) . .
O8 Mo8 O16 89.3(3) . .
O10 Mo8 O16 77.3(2) 3_756 .
O7 Mo8 O16 78.2(2) . .
O22 Mo8 O12 95.8(2) . .
O8 Mo8 O12 158.1(3) . .
O10 Mo8 O12 72.46(18) 3_756 .
O7 Mo8 O12 73.12(19) . .
O16 Mo8 O12 68.89(17) . .
O6 C8 N10 123.9(7) . .
O6 C8 C18 118.4(8) . .
N10 C8 C18 117.7(7) . .
C10 N8 C11 127.3(7) . .
Mo2 O9 Mo7 108.1(2) . .
Mo2 O9 Mo6 110.4(2) . .
Mo7 O9 Mo6 104.0(2) . .
C3 N9 C14 130.8(7) . .
N2 C9 N1 111.8(7) . .
O4 C10 N8 124.1(7) . .
O4 C10 C27 118.2(7) . .
N8 C10 C27 117.7(7) . .
C8 N10 C12 125.0(7) . .
Mo7 O10 Mo8 118.7(3) . 3_756
C29 C11 C2 120.8(8) . .
C29 C11 N8 122.3(7) . .
C2 C11 N8 116.8(7) . .
Mo5 O11 Mo3 134.9(3) . .
C33 N11 C34 106.8(8) . .
Mo2 O12 Mo7 92.33(19) 3_756 3_756
Mo2 O12 Mo6 92.44(18) 3_756 .
Mo7 O12 Mo6 162.3(2) 3_756 .
Mo2 O12 Mo2 105.06(18) 3_756 .
Mo7 O12 Mo2 97.46(19) 3_756 .
Mo6 O12 Mo2 97.75(18) . .
Mo2 O12 Mo8 163.6(2) 3_756 .
Mo7 O12 Mo8 85.72(15) 3_756 .
Mo6 O12 Mo8 84.91(16) . .
Mo2 O12 Mo8 91.30(16) . .
C23 C12 C22 120.2(8) . .
C23 C12 N10 123.1(8) . .
C22 C12 N10 116.7(7) . .
C40 N12 C20 108.9(8) . .
C20 N13 C25 105.6(8) . .
C20 N13 Co2 141.6(7) . .
C25 N13 Co2 112.0(6) . .
C15 C13 C1 121.4(9) . .
C15 C13 N18 123.4(9) . .
C1 C13 N18 115.1(8) . .
C6 C14 C29 121.5(7) . .
C6 C14 N9 116.2(7) . .
C29 C14 N9 122.3(7) . .
C32 N14 C7 108.9(9) . .
C13 C15 C30 118.1(9) . .
C16 N15 C17 108.5(7) . .
Mo2 O16 Mo8 118.6(2) . .
N16 C16 N15 110.4(8) . .
C16 N16 C18 105.3(7) . .
C16 N16 Co2 141.9(6) . .
C18 N16 Co2 112.6(5) . .
N15 C17 C18 105.5(7) . .
C19 N17 C5 108.2(7) . .
C17 C18 N16 110.2(7) . .
C17 C18 C8 134.4(8) . .
N16 C18 C8 115.3(7) . .
C42 N18 C13 130.0(8) . .
Mo4 O18 Mo1 133.3(3) . 3_766
Mo4 O18 Mo3 135.3(3) . 3_766
Mo1 O18 Mo3 90.01(17) 3_766 3_766
Mo4 O19 Mo1 123.3(3) . .
N4 C19 N17 110.7(8) . .
N13 C20 N12 110.0(10) . .
Mo2 O21 Mo6 108.3(2) 3_756 .
Mo2 O21 Mo7 109.7(2) 3_756 .
Mo6 O21 Mo7 104.2(2) . .
C38 C21 C36 120.1(8) . .
C38 C22 C12 120.1(8) . .
Mo3 O23 Mo1 122.3(3) . .
C12 C23 C36 119.0(8) . .
C4 C24 N1 104.9(7) . .
C40 C25 N13 108.6(8) . .
C40 C25 C42 136.7(9) . .
N13 C25 C42 114.5(8) . .
O3 C26 N6 124.4(9) . .
O3 C26 C28 118.2(9) . .
N6 C26 C28 117.4(8) . .
C5 C27 N4 108.8(7) . .
C5 C27 C10 135.4(9) . .
N4 C27 C10 115.8(7) . .
Mo5 O28 Mo1 139.2(3) . 3_766
C7 C28 N3 110.7(9) . .
C7 C28 C26 132.6(11) . .
N3 C28 C26 116.7(8) . .
C11 C29 C14 118.0(7) . .
C31 C30 C15 120.5(9) . .
C31 C30 N6 116.4(8) . .
C15 C30 N6 123.2(8) . .
C37 C31 C30 119.1(9) . .
Mo4 O32 Mo3 125.3(3) . .
N3 C32 N14 109.4(10) . .
N5 C33 N11 112.0(9) . .
C35 C34 N11 105.8(9) . .
C34 C35 N5 109.9(7) . .
C34 C35 C39 133.9(9) . .
N5 C35 C39 116.1(8) . .
C21 C36 C23 120.5(7) . .
C21 C36 N7 116.4(7) . .
C23 C36 N7 123.1(7) . .
C1 C37 C31 121.7(9) . .
C21 C38 C22 120.1(9) . .
O5 C39 N7 123.9(7) . .
O5 C39 C35 119.1(8) . .
N7 C39 C35 117.0(8) . .
N12 C40 C25 106.8(9) . .
C2 C41 C6 121.2(8) . .
O1 C42 N18 123.2(8) . .
O1 C42 C25 120.9(8) . .
N18 C42 C25 115.9(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O30 1.676(6) .
Mo1 O25 1.693(5) .
Mo1 O23 1.924(5) .
Mo1 O28 1.965(5) 3_766
Mo1 O19 2.328(5) .
Mo1 O18 2.353(5) 3_766
Co1 N3 2.035(7) .
Co1 N5 2.072(7) .
Co1 N4 2.101(7) .
Co1 O4 2.104(5) .
Co1 O5 2.150(5) .
Co1 O3 2.156(6) .
C1 C37 1.366(12) .
C1 C13 1.390(12) .
O1 C42 1.224(10) .
O1 Co2 2.149(6) .
N1 C9 1.322(11) .
N1 C24 1.372(10) .
Mo2 O13 1.686(5) .
Mo2 O16 1.743(5) .
Mo2 O9 1.946(5) .
Mo2 O21 1.953(5) 3_756
Mo2 O12 2.139(5) 3_756
Mo2 O12 2.372(5) .
Mo2 Mo7 3.1952(10) .
O2 C3 1.235(9) .
O2 Co2 2.196(5) .
N2 C9 1.313(10) .
N2 C4 1.365(9) .
N2 Co2 2.055(7) .
C2 C41 1.363(12) .
C2 C11 1.384(11) .
Co2 N13 2.092(7) .
Co2 N16 2.104(7) .
Co2 O6 2.117(5) .
Mo3 O31 1.691(6) .
Mo3 O27 1.697(6) .
Mo3 O23 1.912(5) .
Mo3 O11 1.962(5) .
Mo3 O32 2.238(5) .
Mo3 O18 2.397(5) 3_766
N3 C32 1.313(11) .
N3 C28 1.378(12) .
O3 C26 1.231(9) .
C3 N9 1.337(10) .
C3 C4 1.464(11) .
Mo4 O26 1.702(5) .
Mo4 O19 1.758(5) .
Mo4 O32 1.784(5) .
Mo4 O18 1.820(5) .
O4 C10 1.252(9) .
N4 C19 1.311(10) .
N4 C27 1.367(10) .
C4 C24 1.349(11) .
Mo5 O14 1.685(7) .
Mo5 O29 1.689(6) .
Mo5 O28 1.822(5) .
Mo5 O11 1.832(5) .
O5 C39 1.241(10) .
N5 C33 1.311(10) .
N5 C35 1.362(10) .
C5 N17 1.345(10) .
C5 C27 1.356(11) .
Mo6 O17 1.687(5) .
Mo6 O24 1.694(6) .
Mo6 O7 1.881(5) .
Mo6 O21 2.019(5) .
Mo6 O12 2.318(5) .
Mo6 O9 2.347(5) .
N6 C26 1.343(11) .
N6 C30 1.422(11) .
C6 C41 1.364(11) .
C6 C14 1.375(11) .
O6 C8 1.236(9) .
Mo7 O15 1.682(6) .
Mo7 O20 1.699(5) .
Mo7 O10 1.892(5) .
Mo7 O9 2.000(5) .
Mo7 O12 2.288(5) 3_756
Mo7 O21 2.324(5) .
O7 Mo8 1.901(6) .
N7 C39 1.330(10) .
N7 C36 1.412(10) .
C7 C28 1.342(13) .
C7 N14 1.382(14) .
Mo8 O22 1.686(6) .
Mo8 O8 1.698(6) .
Mo8 O10 1.899(6) 3_756
Mo8 O16 2.298(5) .
Mo8 O12 2.502(5) .
C8 N10 1.336(10) .
C8 C18 1.471(11) .
N8 C10 1.332(10) .
N8 C11 1.407(10) .
N9 C14 1.429(9) .
C10 C27 1.467(11) .
N10 C12 1.420(10) .
O10 Mo8 1.899(6) 3_756
C11 C29 1.378(10) .
N11 C33 1.332(13) .
N11 C34 1.372(11) .
O12 Mo2 2.139(5) 3_756
O12 Mo7 2.288(5) 3_756
C12 C23 1.366(10) .
C12 C22 1.388(11) .
N12 C40 1.324(11) .
N12 C20 1.339(12) .
N13 C20 1.319(10) .
N13 C25 1.379(11) .
C13 C15 1.374(12) .
C13 N18 1.410(11) .
C14 C29 1.383(10) .
N14 C32 1.352(13) .
C15 C30 1.409(12) .
N15 C16 1.338(10) .
N15 C17 1.355(10) .
C16 N16 1.328(10) .
N16 C18 1.367(10) .
C17 C18 1.356(10) .
N17 C19 1.330(10) .
N18 C42 1.348(11) .
O18 Mo1 2.353(5) 3_766
O18 Mo3 2.397(5) 3_766
O21 Mo2 1.953(5) 3_756
C21 C38 1.362(11) .
C21 C36 1.376(11) .
C22 C38 1.377(12) .
C23 C36 1.394(10) .
C25 C40 1.353(11) .
C25 C42 1.461(11) .
C26 C28 1.454(12) .
O28 Mo1 1.966(5) 3_766
C30 C31 1.393(12) .
C31 C37 1.367(12) .
C34 C35 1.354(12) .
C35 C39 1.463(10) .
