#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:41:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180444 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/13/7211344.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_7211344
loop_
_publ_author_name
'Yue, Zhong-Cheng'
'Shen, Li-Xia'
'Wu, Huan-Huan'
'Li, Xing-Hui'
'Niu, Yun-Yin'
_publ_section_title
;
 pH-dependent assembly of metal--organic hybrid compounds based on
 octamolybdates and a new flexible multidentate ligand
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              9938
_journal_paper_doi               10.1039/c3ce41223g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'Co H4 Mo16 O54, 2(O), 2(C18 H21 N6)'
_chemical_formula_sum            'C36 H50 Co Mo16 N12 O56'
_chemical_formula_weight         3140.85
_chemical_name_systematic
;
 ? 
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-04-12
_audit_creation_method
;
  Olex2 1.2
  (compiled Mar 21 2013 11:16:32, GUI svn.r4446)
;
_cell_angle_alpha                104.412(4)
_cell_angle_beta                 95.009(3)
_cell_angle_gamma                101.078(3)
_cell_formula_units_Z            1
_cell_length_a                   9.6394(4)
_cell_length_b                   10.3809(4)
_cell_length_c                   20.3352(8)
_cell_measurement_reflns_used    7800
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.3149
_cell_measurement_theta_min      3.1285
_cell_volume                     1914.45(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   -9.00   29.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.1323 -113.0000    2.0000 38

  2 omega    0.00   37.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       19.7104   57.0000  -60.0000 37

  3 omega   39.00   79.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       19.7104  178.0000   90.0000 40

  4 omega  -50.00   45.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       19.7104  -77.0000   90.0000 95

  5 omega  -40.00   39.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       19.7104  -57.0000  -60.0000 79

  6 omega    3.00   89.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       19.7104   57.0000 -150.0000 86

  7 omega   35.00   94.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       19.7104  178.0000  -60.0000 59
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0246616000
_diffrn_orient_matrix_UB_12      0.0651695000
_diffrn_orient_matrix_UB_13      0.0237627000
_diffrn_orient_matrix_UB_21      0.0232496000
_diffrn_orient_matrix_UB_22      0.0274818000
_diffrn_orient_matrix_UB_23      -0.0268130000
_diffrn_orient_matrix_UB_31      -0.0677446000
_diffrn_orient_matrix_UB_32      0.0152241000
_diffrn_orient_matrix_UB_33      -0.0063354000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15733
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.13
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.847
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1497
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         7794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0246P)²+1.5604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                6480
_reflns_number_total             7794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41223g.txt
_cod_data_source_block           nyy134901
_cod_original_cell_volume        1914.46(13)
_cod_database_code               7211344
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         C20H20N4O4Mo4Co1
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O28) = Uanis(O28A)
3. Others
 Sof(O28)=1-Sof(O28A)
4.a Rotating group:
 O1(H1A,H1B)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
4.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), N6(H6), C2(H2A), C4(H4A), C6(H6A), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 1.13192(3) 0.34980(3) 0.135257(16) 0.01242(8) Uani 1 1 d . . .
Mo2 Mo 1.17758(3) 0.59155(3) 0.286193(17) 0.01351(8) Uani 1 1 d . . .
Mo3 Mo 0.93753(3) 0.57540(3) 0.385675(16) 0.01411(8) Uani 1 1 d . . .
Mo4 Mo 0.89366(3) 0.30568(3) 0.235699(16) 0.01205(8) Uani 1 1 d . . .
Mo5 Mo 0.74302(3) 0.34584(3) 0.090469(16) 0.01245(8) Uani 1 1 d . . .
Mo6 Mo 0.78587(3) 0.61604(3) 0.241670(16) 0.01235(8) Uani 1 1 d . . .
Mo7 Mo 0.54795(3) 0.57651(4) 0.344302(17) 0.01685(9) Uani 1 1 d . . .
Mo8 Mo 0.49927(3) 0.33544(3) 0.188076(17) 0.01377(8) Uani 1 1 d . . .
Co1 Co 1.0000 0.5000 0.0000 0.01699(17) Uani 1 2 d S . .
O1 O 1.0178(3) 0.6659(3) 0.08039(14) 0.0261(7) Uani 1 1 d . . .
H1A H 1.0204 0.7359 0.0651 0.039 Uiso 1 1 d R . .
H1B H 1.0949 0.6782 0.1077 0.039 Uiso 1 1 d R . .
O2 O 1.1181(3) 0.4029(3) 0.06116(13) 0.0196(6) Uani 1 1 d . . .
O3 O 1.1095(3) 0.1784(3) 0.10714(15) 0.0256(7) Uani 1 1 d . . .
O4 O 1.3315(3) 0.3882(3) 0.16337(14) 0.0209(6) Uani 1 1 d . . .
O5 O 0.9277(2) 0.3524(3) 0.14236(13) 0.0147(6) Uani 1 1 d . . .
O6 O 1.0933(3) 0.3497(3) 0.23914(13) 0.0158(6) Uani 1 1 d . . .
O7 O 1.1670(3) 0.5664(3) 0.19677(13) 0.0186(6) Uani 1 1 d . . .
O8 O 1.3490(3) 0.5504(3) 0.30817(15) 0.0266(7) Uani 1 1 d . . .
O9 O 1.2094(3) 0.7617(3) 0.31743(14) 0.0259(7) Uani 1 1 d . . .
O10 O 1.1188(3) 0.5429(3) 0.37429(13) 0.0158(6) Uani 1 1 d . . .
O11 O 0.9558(2) 0.5565(3) 0.27603(13) 0.0139(6) Uani 1 1 d . . .
O12 O 0.9773(3) 0.7481(3) 0.41603(14) 0.0236(7) Uani 1 1 d . . .
O13 O 0.8857(3) 0.5200(3) 0.45443(13) 0.0209(6) Uani 1 1 d . . .
O14 O 0.7461(3) 0.5617(3) 0.33459(13) 0.0171(6) Uani 1 1 d . . .
O15 O 0.8726(3) 0.3412(3) 0.32209(13) 0.0184(6) Uani 1 1 d . . .
O16 O 0.8506(3) 0.1346(3) 0.20786(15) 0.0238(7) Uani 1 1 d . . .
O17 O 0.7186(3) 0.3565(3) 0.19928(13) 0.0150(6) Uani 1 1 d . . .
O18 O 0.8153(3) 0.5814(3) 0.15592(13) 0.0170(6) Uani 1 1 d . . .
O19 O 0.8068(3) 0.4146(3) 0.02638(13) 0.0208(6) Uani 1 1 d . . .
O20 O 0.7013(3) 0.1752(3) 0.05424(15) 0.0253(7) Uani 1 1 d . . .
O21 O 0.5673(3) 0.3840(3) 0.10151(13) 0.0166(6) Uani 1 1 d . . .
O22 O 0.8366(3) 0.7872(3) 0.27230(14) 0.0236(7) Uani 1 1 d . . .
O23 O 0.5897(3) 0.5745(3) 0.23490(13) 0.0165(6) Uani 1 1 d . . .
O24 O 0.5802(3) 0.7478(3) 0.37520(16) 0.0352(8) Uani 1 1 d . . .
O25 O 0.5317(3) 0.5175(4) 0.41408(15) 0.0364(8) Uani 1 1 d . . .
O26 O 0.4985(3) 0.3577(3) 0.27625(14) 0.0208(6) Uani 1 1 d . . .
O27 O 0.4530(3) 0.1655(3) 0.15568(15) 0.0278(7) Uani 1 1 d . . .
O28 O 1.0680(8) 0.8979(5) 0.0430(3) 0.093(2) Uani 0.823(6) 1 d P A 1
O28A O 0.965(4) 0.922(2) 0.1040(13) 0.093(2) Uani 0.177(6) 1 d P A 2
N1 N 0.6799(4) 0.1191(4) 0.41212(19) 0.0312(9) Uani 1 1 d . . .
N2 N 0.6963(6) 0.2667(6) 0.5073(3) 0.086(2) Uani 1 1 d . . .
H2 H 0.7101 0.3450 0.5367 0.103 Uiso 1 1 calc R . .
N3 N 0.1540(4) 0.1295(4) 0.33846(19) 0.0297(9) Uani 1 1 d . . .
N4 N 0.1367(5) 0.2631(5) 0.4342(2) 0.0503(13) Uani 1 1 d . . .
H4 H 0.1415 0.3360 0.4665 0.060 Uiso 1 1 calc R . .
N5 N 0.5125(4) -0.2459(4) 0.08897(18) 0.0254(8) Uani 1 1 d . . .
N6 N 0.6803(5) -0.2798(6) 0.0291(2) 0.0564(14) Uani 1 1 d . . .
H6 H 0.7413 -0.3176 0.0075 0.068 Uiso 1 1 calc R . .
C1 C 0.5444(4) 0.0012(4) 0.2955(2) 0.0218(9) Uani 1 1 d . . .
C2 C 0.4291(5) 0.0617(4) 0.3066(2) 0.0264(10) Uani 1 1 d . . .
H2A H 0.4359 0.1350 0.3448 0.032 Uiso 1 1 calc R . .
C3 C 0.3037(5) 0.0131(5) 0.2607(2) 0.0254(10) Uani 1 1 d . . .
C4 C 0.2940(4) -0.0945(4) 0.2038(2) 0.0250(10) Uani 1 1 d . . .
H4A H 0.2098 -0.1268 0.1730 0.030 Uiso 1 1 calc R . .
C5 C 0.4087(4) -0.1551(4) 0.1921(2) 0.0241(10) Uani 1 1 d . . .
C6 C 0.5331(4) -0.1071(4) 0.2385(2) 0.0241(10) Uani 1 1 d . . .
H6A H 0.6100 -0.1485 0.2312 0.029 Uiso 1 1 calc R . .
C7 C 0.6865(5) 0.0527(5) 0.3409(2) 0.0314(11) Uani 1 1 d . . .
H7A H 0.7316 -0.0237 0.3395 0.038 Uiso 1 1 calc R . .
H7B H 0.7470 0.1167 0.3223 0.038 Uiso 1 1 calc R . .
C8 C 0.1789(6) 0.0812(6) 0.2679(2) 0.0476(15) Uani 1 1 d . . .
H8A H 0.1956 0.1580 0.2482 0.057 Uiso 1 1 calc R . .
H8B H 0.0935 0.0171 0.2417 0.057 Uiso 1 1 calc R . .
C9 C 0.3974(5) -0.2740(5) 0.1296(2) 0.0322(11) Uani 1 1 d . . .
H9A H 0.4027 -0.3554 0.1440 0.039 Uiso 1 1 calc R . .
H9B H 0.3057 -0.2907 0.1015 0.039 Uiso 1 1 calc R . .
C10 C 0.6584(7) 0.0559(7) 0.4622(3) 0.0672(19) Uani 1 1 d . . .
H10 H 0.6410 -0.0378 0.4564 0.081 Uiso 1 1 calc R . .
C11 C 0.6662(8) 0.1501(8) 0.5212(3) 0.080(2) Uani 1 1 d . . .
H11 H 0.6528 0.1353 0.5636 0.096 Uiso 1 1 calc R . .
C12 C 0.7025(8) 0.2464(6) 0.4402(3) 0.085(3) Uani 1 1 d . . .
H12 H 0.7203 0.3145 0.4177 0.102 Uiso 1 1 calc R . .
C13 C 0.1028(6) 0.0501(6) 0.3784(3) 0.0519(16) Uani 1 1 d . . .
H13 H 0.0804 -0.0447 0.3664 0.062 Uiso 1 1 calc R . .
C14 C 0.0902(7) 0.1332(6) 0.4384(3) 0.0617(18) Uani 1 1 d . . .
H14 H 0.0564 0.1073 0.4757 0.074 Uiso 1 1 calc R . .
C15 C 0.1727(5) 0.2593(5) 0.3734(2) 0.0357(12) Uani 1 1 d . . .
H15 H 0.2057 0.3345 0.3574 0.043 Uiso 1 1 calc R . .
C16 C 0.6616(6) -0.1486(7) 0.0337(3) 0.0610(18) Uani 1 1 d . . .
H16 H 0.7132 -0.0857 0.0144 0.073 Uiso 1 1 calc R . .
C17 C 0.5584(6) -0.1295(5) 0.0701(3) 0.0469(14) Uani 1 1 d . . .
H17 H 0.5227 -0.0509 0.0811 0.056 Uiso 1 1 calc R . .
C18 C 0.5897(5) -0.3351(5) 0.0631(2) 0.0337(12) Uani 1 1 d . . .
H18 H 0.5801 -0.4226 0.0685 0.040 Uiso 1 1 calc R . .
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'
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'
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'
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
O2 Mo1 O4 103.42(12) . .
O2 Mo1 O5 89.97(11) . .
O2 Mo1 O6 154.74(11) . .
O2 Mo1 O7 89.08(11) . .
O3 Mo1 O2 104.56(13) . .
O3 Mo1 O4 96.46(13) . .
O3 Mo1 O5 96.91(12) . .
O3 Mo1 O6 94.61(12) . .
O3 Mo1 O7 166.36(13) . .
O4 Mo1 O5 158.03(11) . .
O4 Mo1 O6 90.36(10) . .
O4 Mo1 O7 79.97(11) . .
O5 Mo1 O6 71.25(10) . .
O5 Mo1 O7 82.95(10) . .
O6 Mo1 O7 72.36(10) . .
O6 Mo2 Mo3 87.04(6) . .
O7 Mo2 Mo3 132.35(8) . .
O7 Mo2 O6 75.61(11) . .
O7 Mo2 O8 102.39(12) . .
O7 Mo2 O10 154.24(11) . .
O7 Mo2 O11 89.15(11) . .
O8 Mo2 Mo3 120.15(9) . .
O8 Mo2 O6 85.03(11) . .
O8 Mo2 O10 86.91(11) . .
O8 Mo2 O11 153.12(13) . .
O9 Mo2 Mo3 86.97(9) . .
O9 Mo2 O6 171.01(12) . .
O9 Mo2 O7 103.73(14) . .
O9 Mo2 O8 103.79(14) . .
O9 Mo2 O10 97.10(12) . .
O9 Mo2 O11 96.74(12) . .
O10 Mo2 Mo3 33.30(7) . .
O10 Mo2 O6 81.44(9) . .
O10 Mo2 O11 73.34(10) . .
O11 Mo2 Mo3 43.24(7) . .
O11 Mo2 O6 74.32(9) . .
O10 Mo3 Mo2 37.62(8) . .
O10 Mo3 O11 74.39(10) . .
O10 Mo3 O14 143.11(11) . .
O10 Mo3 O15 80.46(10) . .
O11 Mo3 Mo2 40.08(6) . .
O11 Mo3 O15 70.14(9) . .
O12 Mo3 Mo2 90.53(9) . .
O12 Mo3 O10 100.66(12) . .
O12 Mo3 O11 99.43(12) . .
O12 Mo3 O13 103.89(13) . .
O12 Mo3 O14 95.71(12) . .
O12 Mo3 O15 168.93(12) . .
O13 Mo3 Mo2 145.23(9) . .
O13 Mo3 O10 107.86(12) . .
O13 Mo3 O11 155.58(11) . .
O13 Mo3 O14 99.82(12) . .
O13 Mo3 O15 86.06(11) . .
O14 Mo3 Mo2 110.17(7) . .
O14 Mo3 O11 70.43(9) . .
O14 Mo3 O15 77.57(10) . .
O15 Mo3 Mo2 83.70(6) . .
O5 Mo4 O11 80.14(9) . .
O6 Mo4 O5 74.86(10) . .
O6 Mo4 O11 76.23(10) . .
O6 Mo4 O17 140.36(12) . .
O15 Mo4 O5 155.69(11) . .
O15 Mo4 O6 102.67(12) . .
O15 Mo4 O11 75.85(11) . .
O15 Mo4 O17 98.93(11) . .
O16 Mo4 O5 99.67(12) . .
O16 Mo4 O6 103.96(12) . .
O16 Mo4 O11 179.70(13) . .
O16 Mo4 O15 104.32(13) . .
O16 Mo4 O17 102.31(12) . .
O17 Mo4 O5 71.87(10) . .
O17 Mo4 O11 77.41(9) . .
O5 Mo5 Mo8 109.66(7) . .
O5 Mo5 O17 69.96(9) . .
O5 Mo5 O18 77.46(10) . .
O17 Mo5 Mo8 39.85(6) . .
O17 Mo5 O18 71.97(9) . .
O18 Mo5 Mo8 83.77(6) . .
O19 Mo5 Mo8 144.42(9) . .
O19 Mo5 O5 98.45(11) . .
O19 Mo5 O17 152.66(11) . .
O19 Mo5 O18 81.48(11) . .
O19 Mo5 O21 107.96(12) . .
O20 Mo5 Mo8 93.82(9) . .
O20 Mo5 O5 96.43(12) . .
O20 Mo5 O17 101.43(12) . .
O20 Mo5 O18 172.14(12) . .
O20 Mo5 O19 104.50(13) . .
O20 Mo5 O21 102.33(12) . .
O21 Mo5 Mo8 37.30(8) . .
O21 Mo5 O5 142.24(11) . .
O21 Mo5 O17 74.33(10) . .
O21 Mo5 O18 80.27(10) . .
O11 Mo6 O14 72.06(10) . .
O18 Mo6 O11 95.91(11) . .
O18 Mo6 O14 153.99(11) . .
O18 Mo6 O23 103.13(12) . .
O22 Mo6 O11 101.95(12) . .
O22 Mo6 O14 100.12(12) . .
O22 Mo6 O18 104.99(13) . .
O22 Mo6 O23 105.97(12) . .
O23 Mo6 O11 140.49(12) . .
O23 Mo6 O14 75.92(11) . .
O8 Mo7 O14 152.69(11) 1_455 .
O8 Mo7 O23 85.06(10) 1_455 .
O8 Mo7 O26 78.04(11) 1_455 .
O14 Mo7 O23 70.27(10) . .
O14 Mo7 O26 82.48(10) . .
O24 Mo7 O8 96.60(14) . 1_455
O24 Mo7 O14 97.52(13) . .
O24 Mo7 O23 96.24(13) . .
O24 Mo7 O26 165.33(14) . .
O25 Mo7 O8 100.56(14) . 1_455
O25 Mo7 O14 98.32(13) . .
O25 Mo7 O23 157.51(13) . .
O25 Mo7 O24 104.61(16) . .
O25 Mo7 O26 89.85(13) . .
O26 Mo7 O23 69.86(9) . .
O4 Mo8 Mo5 118.33(8) 1_455 .
O4 Mo8 O17 152.85(12) 1_455 .
O4 Mo8 O21 86.00(11) 1_455 .
O4 Mo8 O23 83.50(10) 1_455 .
O17 Mo8 Mo5 43.48(7) . .
O17 Mo8 O21 73.16(10) . .
O17 Mo8 O23 76.24(9) . .
O21 Mo8 Mo5 32.37(7) . .
O21 Mo8 O23 80.72(10) . .
O23 Mo8 Mo5 86.68(6) . .
O26 Mo8 Mo5 134.81(9) . .
O26 Mo8 O4 101.47(12) . 1_455
O26 Mo8 O17 91.46(11) . .
O26 Mo8 O21 155.39(12) . .
O26 Mo8 O23 76.94(11) . .
O27 Mo8 Mo5 89.16(9) . .
O27 Mo8 O4 102.11(13) . 1_455
O27 Mo8 O17 97.91(12) . .
O27 Mo8 O21 97.90(13) . .
O27 Mo8 O23 174.15(11) . .
O27 Mo8 O26 103.27(14) . .
O1 Co1 O1 180.0 . 2_765
O1 Co1 O2 92.04(11) 2_765 2_765
O1 Co1 O2 87.96(11) . 2_765
O1 Co1 O2 92.04(11) . .
O1 Co1 O2 87.96(11) 2_765 .
O1 Co1 O19 89.11(11) . .
O1 Co1 O19 90.89(11) 2_765 .
O1 Co1 O19 89.11(11) 2_765 2_765
O1 Co1 O19 90.89(11) . 2_765
O2 Co1 O2 180.0 2_765 .
O19 Co1 O2 92.14(11) . .
O19 Co1 O2 87.86(11) 2_765 .
O19 Co1 O2 92.14(11) 2_765 2_765
O19 Co1 O2 87.86(11) . 2_765
O19 Co1 O19 179.998(1) . 2_765
Co1 O1 H1A 108.6 . .
Co1 O1 H1B 110.2 . .
H1A O1 H1B 108.9 . .
Mo1 O2 Co1 146.22(14) . .
Mo8 O4 Mo1 151.72(17) 1_655 .
Mo1 O5 Mo4 104.63(11) . .
Mo5 O5 Mo1 144.31(14) . .
Mo5 O5 Mo4 109.48(11) . .
Mo1 O6 Mo2 95.01(10) . .
Mo4 O6 Mo1 106.00(12) . .
Mo4 O6 Mo2 108.85(11) . .
Mo2 O7 Mo1 115.18(14) . .
Mo2 O8 Mo7 159.56(18) . 1_655
Mo3 O10 Mo2 109.08(13) . .
Mo2 O11 Mo3 96.68(10) . .
Mo2 O11 Mo4 100.25(9) . .
Mo3 O11 Mo4 97.48(10) . .
Mo6 O11 Mo2 144.47(14) . .
Mo6 O11 Mo3 104.02(10) . .
Mo6 O11 Mo4 105.20(10) . .
Mo3 O14 Mo6 106.19(11) . .
Mo7 O14 Mo3 144.54(14) . .
Mo7 O14 Mo6 105.09(12) . .
Mo4 O15 Mo3 116.27(13) . .
Mo4 O17 Mo5 104.12(10) . .
Mo4 O17 Mo8 150.05(14) . .
Mo8 O17 Mo5 96.67(10) . .
Mo6 O18 Mo5 115.79(13) . .
Mo5 O19 Co1 139.37(15) . .
Mo5 O21 Mo8 110.33(13) . .
Mo6 O23 Mo7 104.01(12) . .
Mo6 O23 Mo8 110.28(11) . .
Mo7 O23 Mo8 95.20(10) . .
Mo8 O26 Mo7 117.08(14) . .
C10 N1 C7 125.8(4) . .
C12 N1 C7 127.1(5) . .
C12 N1 C10 107.0(5) . .
C11 N2 H2 125.2 . .
C11 N2 C12 109.5(5) . .
C12 N2 H2 125.2 . .
C13 N3 C8 125.9(4) . .
C15 N3 C8 125.4(5) . .
C15 N3 C13 108.7(4) . .
C14 N4 H4 125.4 . .
C15 N4 H4 125.4 . .
C15 N4 C14 109.2(4) . .
C17 N5 C9 127.7(4) . .
C18 N5 C9 124.2(4) . .
C18 N5 C17 108.1(4) . .
C16 N6 H6 126.0 . .
C18 N6 H6 126.0 . .
C18 N6 C16 107.9(4) . .
C2 C1 C7 123.1(4) . .
C6 C1 C2 119.5(4) . .
C6 C1 C7 117.3(4) . .
C1 C2 H2A 120.0 . .
C3 C2 C1 120.0(4) . .
C3 C2 H2A 120.0 . .
C2 C3 C8 122.0(4) . .
C4 C3 C2 120.0(4) . .
C4 C3 C8 117.8(4) . .
C3 C4 H4A 119.8 . .
C3 C4 C5 120.4(4) . .
C5 C4 H4A 119.8 . .
C4 C5 C6 119.4(4) . .
C4 C5 C9 120.2(4) . .
C6 C5 C9 120.4(4) . .
C1 C6 C5 120.7(4) . .
C1 C6 H6A 119.6 . .
C5 C6 H6A 119.6 . .
N1 C7 C1 115.0(3) . .
N1 C7 H7A 108.5 . .
N1 C7 H7B 108.5 . .
C1 C7 H7A 108.5 . .
C1 C7 H7B 108.5 . .
H7A C7 H7B 107.5 . .
N3 C8 C3 113.7(4) . .
N3 C8 H8A 108.8 . .
N3 C8 H8B 108.8 . .
C3 C8 H8A 108.8 . .
C3 C8 H8B 108.8 . .
H8A C8 H8B 107.7 . .
N5 C9 C5 110.9(4) . .
N5 C9 H9A 109.5 . .
N5 C9 H9B 109.5 . .
C5 C9 H9A 109.5 . .
C5 C9 H9B 109.5 . .
H9A C9 H9B 108.1 . .
N1 C10 H10 125.7 . .
C11 C10 N1 108.7(6) . .
C11 C10 H10 125.7 . .
N2 C11 C10 105.9(6) . .
N2 C11 H11 127.0 . .
C10 C11 H11 127.0 . .
N1 C12 N2 108.8(6) . .
N1 C12 H12 125.6 . .
N2 C12 H12 125.6 . .
N3 C13 H13 126.3 . .
C14 C13 N3 107.3(5) . .
C14 C13 H13 126.3 . .
N4 C14 H14 126.6 . .
C13 C14 N4 106.7(5) . .
C13 C14 H14 126.6 . .
N3 C15 H15 126.0 . .
N4 C15 N3 108.0(5) . .
N4 C15 H15 126.0 . .
N6 C16 H16 126.2 . .
C17 C16 N6 107.7(5) . .
C17 C16 H16 126.2 . .
N5 C17 H17 126.2 . .
C16 C17 N5 107.5(5) . .
C16 C17 H17 126.2 . .
N5 C18 H18 125.6 . .
N6 C18 N5 108.8(5) . .
N6 C18 H18 125.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O2 1.732(3) .
Mo1 O3 1.692(3) .
Mo1 O4 1.894(3) .
Mo1 O5 1.991(2) .
Mo1 O6 2.177(3) .
Mo1 O7 2.229(3) .
Mo2 Mo3 3.2113(4) .
Mo2 O6 2.401(3) .
Mo2 O7 1.762(3) .
Mo2 O8 1.831(3) .
Mo2 O9 1.679(3) .
Mo2 O10 2.074(3) .
Mo2 O11 2.082(2) .
Mo3 O10 1.865(2) .
Mo3 O11 2.215(3) .
Mo3 O12 1.699(3) .
Mo3 O13 1.717(3) .
Mo3 O14 1.999(3) .
Mo3 O15 2.384(3) .
Mo4 O5 2.110(3) .
Mo4 O6 1.881(2) .
Mo4 O11 2.463(3) .
Mo4 O15 1.741(3) .
Mo4 O16 1.680(3) .
Mo4 O17 1.998(2) .
Mo5 Mo8 3.2086(4) .
Mo5 O5 1.969(2) .
Mo5 O17 2.223(3) .
Mo5 O18 2.408(3) .
Mo5 O19 1.738(3) .
Mo5 O20 1.693(3) .
Mo5 O21 1.832(2) .
Mo6 O11 1.989(2) .
Mo6 O14 2.147(3) .
Mo6 O18 1.750(3) .
Mo6 O22 1.687(3) .
Mo6 O23 1.842(2) .
Mo7 O8 1.935(3) 1_455
Mo7 O14 1.969(2) .
Mo7 O23 2.291(3) .
Mo7 O24 1.688(3) .
Mo7 O25 1.688(3) .
Mo7 O26 2.281(3) .
Mo8 O4 1.872(3) 1_455
Mo8 O17 2.070(2) .
Mo8 O21 2.074(3) .
Mo8 O23 2.381(3) .
Mo8 O26 1.751(3) .
Mo8 O27 1.677(3) .
Co1 O1 2.026(3) 2_765
Co1 O1 2.026(3) .
Co1 O2 2.162(3) 2_765
Co1 O2 2.162(3) .
Co1 O19 2.078(2) .
Co1 O19 2.078(2) 2_765
O1 H1A 0.8547 .
O1 H1B 0.8559 .
O4 Mo8 1.872(3) 1_655
O8 Mo7 1.935(3) 1_655
N1 C7 1.453(5) .
N1 C10 1.351(7) .
N1 C12 1.270(7) .
N2 H2 0.8600 .
N2 C11 1.295(9) .
N2 C12 1.336(8) .
N3 C8 1.455(5) .
N3 C13 1.354(6) .
N3 C15 1.327(6) .
N4 H4 0.8600 .
N4 C14 1.363(7) .
N4 C15 1.308(6) .
N5 C9 1.468(5) .
N5 C17 1.363(6) .
N5 C18 1.334(5) .
N6 H6 0.8600 .
N6 C16 1.389(8) .
N6 C18 1.296(6) .
C1 C2 1.387(6) .
C1 C6 1.378(5) .
C1 C7 1.507(6) .
C2 H2A 0.9300 .
C2 C3 1.386(6) .
C3 C4 1.376(6) .
C3 C8 1.508(6) .
C4 H4A 0.9300 .
C4 C5 1.383(5) .
C5 C6 1.384(6) .
C5 C9 1.515(5) .
C6 H6A 0.9300 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10 0.9300 .
C10 C11 1.331(8) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 H13 0.9300 .
C13 C14 1.336(7) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 H16 0.9300 .
C16 C17 1.307(7) .
C17 H17 0.9300 .
C18 H18 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A O28 0.85 1.83 2.672(6) 166.8 .
O1 H1A O28A 0.85 2.09 2.74(2) 132.2 .
O1 H1B O7 0.86 2.50 3.152(4) 133.6 .
N2 H2 O10 0.86 2.25 2.900(6) 132.9 2_766
N4 H4 O13 0.86 1.98 2.824(5) 167.4 2_666
N6 H6 O2 0.86 2.18 3.031(5) 170.7 2_755
